----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:18:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 4.031413040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.031413040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.354278740000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 *3 Br 0.50000000000000 0.00000000000000 0.63693332663894 79.904 4 Br 0.00000000000000 0.50000000000000 0.36306667336106 79.904 *5 Nd 0.00000000000000 0.50000000000000 0.84074551563824 144.242 6 Nd 0.50000000000000 0.00000000000000 0.15925448436176 144.242 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.031413040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.031413040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.354278740000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 2 *3 Br 0.50000000000000 0.00000000000000 0.63693332663894 79.904 > 3 4 Br 0.00000000000000 0.50000000000000 0.36306667336106 79.904 > 4 *5 Nd 0.00000000000000 0.50000000000000 0.84074551563824 144.242 > 5 6 Nd 0.50000000000000 0.00000000000000 0.15925448436176 144.242 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.094239120000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.094239120000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.708557480000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 2 20 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 2 21 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 2 22 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 2 23 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 2 24 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 2 25 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 2 26 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 2 27 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 2 28 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 2 29 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 2 30 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 2 31 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 2 32 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 2 33 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 2 34 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 2 35 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 2 36 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 2 *37 Br 0.16666666666667 0.00000000000000 0.31846666331947 79.904 > 3 38 Br 0.50000000000000 0.00000000000000 0.31846666331947 79.904 > 3 39 Br 0.83333333333333 0.00000000000000 0.31846666331947 79.904 > 3 40 Br 0.16666666666667 0.33333333333333 0.31846666331947 79.904 > 3 41 Br 0.50000000000000 0.33333333333333 0.31846666331947 79.904 > 3 42 Br 0.83333333333333 0.33333333333333 0.31846666331947 79.904 > 3 43 Br 0.16666666666667 0.66666666666667 0.31846666331947 79.904 > 3 44 Br 0.50000000000000 0.66666666666667 0.31846666331947 79.904 > 3 45 Br 0.83333333333333 0.66666666666667 0.31846666331947 79.904 > 3 46 Br 0.16666666666667 0.00000000000000 0.81846666331947 79.904 > 3 47 Br 0.50000000000000 0.00000000000000 0.81846666331947 79.904 > 3 48 Br 0.83333333333333 0.00000000000000 0.81846666331947 79.904 > 3 49 Br 0.16666666666667 0.33333333333333 0.81846666331947 79.904 > 3 50 Br 0.50000000000000 0.33333333333333 0.81846666331947 79.904 > 3 51 Br 0.83333333333333 0.33333333333333 0.81846666331947 79.904 > 3 52 Br 0.16666666666667 0.66666666666667 0.81846666331947 79.904 > 3 53 Br 0.50000000000000 0.66666666666667 0.81846666331947 79.904 > 3 54 Br 0.83333333333333 0.66666666666667 0.81846666331947 79.904 > 3 55 Br 0.00000000000000 0.16666666666667 0.18153333668053 79.904 > 4 56 Br 0.33333333333333 0.16666666666667 0.18153333668053 79.904 > 4 57 Br 0.66666666666667 0.16666666666667 0.18153333668053 79.904 > 4 58 Br 0.00000000000000 0.50000000000000 0.18153333668053 79.904 > 4 59 Br 0.33333333333333 0.50000000000000 0.18153333668053 79.904 > 4 60 Br 0.66666666666667 0.50000000000000 0.18153333668053 79.904 > 4 61 Br 0.00000000000000 0.83333333333333 0.18153333668053 79.904 > 4 62 Br 0.33333333333333 0.83333333333333 0.18153333668053 79.904 > 4 63 Br 0.66666666666667 0.83333333333333 0.18153333668053 79.904 > 4 64 Br 0.00000000000000 0.16666666666667 0.68153333668053 79.904 > 4 65 Br 0.33333333333333 0.16666666666667 0.68153333668053 79.904 > 4 66 Br 0.66666666666667 0.16666666666667 0.68153333668053 79.904 > 4 67 Br 0.00000000000000 0.50000000000000 0.68153333668053 79.904 > 4 68 Br 0.33333333333333 0.50000000000000 0.68153333668053 79.904 > 4 69 Br 0.66666666666667 0.50000000000000 0.68153333668053 79.904 > 4 70 Br 0.00000000000000 0.83333333333333 0.68153333668053 79.904 > 4 71 Br 0.33333333333333 0.83333333333333 0.68153333668053 79.904 > 4 72 Br 0.66666666666667 0.83333333333333 0.68153333668053 79.904 > 4 *73 Nd 0.00000000000000 0.16666666666667 0.42037275781912 144.242 > 5 74 Nd 0.33333333333333 0.16666666666667 0.42037275781912 144.242 > 5 75 Nd 0.66666666666667 0.16666666666667 0.42037275781912 144.242 > 5 76 Nd 0.00000000000000 0.50000000000000 0.42037275781912 144.242 > 5 77 Nd 0.33333333333333 0.50000000000000 0.42037275781912 144.242 > 5 78 Nd 0.66666666666667 0.50000000000000 0.42037275781912 144.242 > 5 79 Nd 0.00000000000000 0.83333333333333 0.42037275781912 144.242 > 5 80 Nd 0.33333333333333 0.83333333333333 0.42037275781912 144.242 > 5 81 Nd 0.66666666666667 0.83333333333333 0.42037275781912 144.242 > 5 82 Nd 0.00000000000000 0.16666666666667 0.92037275781912 144.242 > 5 83 Nd 0.33333333333333 0.16666666666667 0.92037275781912 144.242 > 5 84 Nd 0.66666666666667 0.16666666666667 0.92037275781912 144.242 > 5 85 Nd 0.00000000000000 0.50000000000000 0.92037275781912 144.242 > 5 86 Nd 0.33333333333333 0.50000000000000 0.92037275781912 144.242 > 5 87 Nd 0.66666666666667 0.50000000000000 0.92037275781912 144.242 > 5 88 Nd 0.00000000000000 0.83333333333333 0.92037275781912 144.242 > 5 89 Nd 0.33333333333333 0.83333333333333 0.92037275781912 144.242 > 5 90 Nd 0.66666666666667 0.83333333333333 0.92037275781912 144.242 > 5 91 Nd 0.16666666666667 0.00000000000000 0.07962724218088 144.242 > 6 92 Nd 0.50000000000000 0.00000000000000 0.07962724218088 144.242 > 6 93 Nd 0.83333333333333 0.00000000000000 0.07962724218088 144.242 > 6 94 Nd 0.16666666666667 0.33333333333333 0.07962724218088 144.242 > 6 95 Nd 0.50000000000000 0.33333333333333 0.07962724218088 144.242 > 6 96 Nd 0.83333333333333 0.33333333333333 0.07962724218088 144.242 > 6 97 Nd 0.16666666666667 0.66666666666667 0.07962724218088 144.242 > 6 98 Nd 0.50000000000000 0.66666666666667 0.07962724218088 144.242 > 6 99 Nd 0.83333333333333 0.66666666666667 0.07962724218088 144.242 > 6 100 Nd 0.16666666666667 0.00000000000000 0.57962724218088 144.242 > 6 101 Nd 0.50000000000000 0.00000000000000 0.57962724218088 144.242 > 6 102 Nd 0.83333333333333 0.00000000000000 0.57962724218088 144.242 > 6 103 Nd 0.16666666666667 0.33333333333333 0.57962724218088 144.242 > 6 104 Nd 0.50000000000000 0.33333333333333 0.57962724218088 144.242 > 6 105 Nd 0.83333333333333 0.33333333333333 0.57962724218088 144.242 > 6 106 Nd 0.16666666666667 0.66666666666667 0.57962724218088 144.242 > 6 107 Nd 0.50000000000000 0.66666666666667 0.57962724218088 144.242 > 6 108 Nd 0.83333333333333 0.66666666666667 0.57962724218088 144.242 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0063151 0.0000000 0.0000000 0.0000000 5.0063151 0.0000000 0.0000000 0.0000000 4.7262547 -------------------------- Born effective charges -------------------------- 1 O -2.9515499 0.0000000 0.0000000 0.0000000 -2.9515499 0.0000000 0.0000000 0.0000000 -2.3554323 2 O -2.9515499 0.0000000 0.0000000 0.0000000 -2.9515499 0.0000000 0.0000000 0.0000000 -2.3554323 3 Br -1.3974070 0.0000000 0.0000000 0.0000000 -1.3974070 0.0000000 0.0000000 0.0000000 -1.3073906 4 Br -1.3974070 0.0000000 0.0000000 0.0000000 -1.3974070 0.0000000 0.0000000 0.0000000 -1.3073906 5 Nd 4.3489569 0.0000000 0.0000000 0.0000000 4.3489569 0.0000000 0.0000000 0.0000000 3.6628229 6 Nd 4.3489569 0.0000000 0.0000000 0.0000000 4.3489569 0.0000000 0.0000000 0.0000000 3.6628229 ---------------------------------------------------------------------------- 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): 0.005 Solver_block: 80 / 80 - Time: 0.146 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.152 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:18:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:18:23]------------------------- 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 4.031413040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.031413040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.354278740000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 3 Br 0.50000000000000 0.00000000000000 0.63693332663894 79.904 4 Br 0.00000000000000 0.50000000000000 0.36306667336106 79.904 5 Nd 0.00000000000000 0.50000000000000 0.84074551563824 144.242 6 Nd 0.50000000000000 0.00000000000000 0.15925448436176 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.094239120000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.094239120000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.708557480000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 19 20 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 19 21 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 19 22 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 19 23 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 19 24 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 19 25 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 19 26 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 19 27 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 19 28 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 19 29 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 19 30 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 19 31 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 19 32 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 19 33 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 19 34 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 19 35 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 19 36 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 19 37 Br 0.16666666666667 0.00000000000000 0.31846666331947 79.904 > 37 38 Br 0.50000000000000 0.00000000000000 0.31846666331947 79.904 > 37 39 Br 0.83333333333333 0.00000000000000 0.31846666331947 79.904 > 37 40 Br 0.16666666666667 0.33333333333333 0.31846666331947 79.904 > 37 41 Br 0.50000000000000 0.33333333333333 0.31846666331947 79.904 > 37 42 Br 0.83333333333333 0.33333333333333 0.31846666331947 79.904 > 37 43 Br 0.16666666666667 0.66666666666667 0.31846666331947 79.904 > 37 44 Br 0.50000000000000 0.66666666666667 0.31846666331947 79.904 > 37 45 Br 0.83333333333333 0.66666666666667 0.31846666331947 79.904 > 37 46 Br 0.16666666666667 0.00000000000000 0.81846666331947 79.904 > 37 47 Br 0.50000000000000 0.00000000000000 0.81846666331947 79.904 > 37 48 Br 0.83333333333333 0.00000000000000 0.81846666331947 79.904 > 37 49 Br 0.16666666666667 0.33333333333333 0.81846666331947 79.904 > 37 50 Br 0.50000000000000 0.33333333333333 0.81846666331947 79.904 > 37 51 Br 0.83333333333333 0.33333333333333 0.81846666331947 79.904 > 37 52 Br 0.16666666666667 0.66666666666667 0.81846666331947 79.904 > 37 53 Br 0.50000000000000 0.66666666666667 0.81846666331947 79.904 > 37 54 Br 0.83333333333333 0.66666666666667 0.81846666331947 79.904 > 37 55 Br 0.00000000000000 0.16666666666667 0.18153333668053 79.904 > 55 56 Br 0.33333333333333 0.16666666666667 0.18153333668053 79.904 > 55 57 Br 0.66666666666667 0.16666666666667 0.18153333668053 79.904 > 55 58 Br 0.00000000000000 0.50000000000000 0.18153333668053 79.904 > 55 59 Br 0.33333333333333 0.50000000000000 0.18153333668053 79.904 > 55 60 Br 0.66666666666667 0.50000000000000 0.18153333668053 79.904 > 55 61 Br 0.00000000000000 0.83333333333333 0.18153333668053 79.904 > 55 62 Br 0.33333333333333 0.83333333333333 0.18153333668053 79.904 > 55 63 Br 0.66666666666667 0.83333333333333 0.18153333668053 79.904 > 55 64 Br 0.00000000000000 0.16666666666667 0.68153333668053 79.904 > 55 65 Br 0.33333333333333 0.16666666666667 0.68153333668053 79.904 > 55 66 Br 0.66666666666667 0.16666666666667 0.68153333668053 79.904 > 55 67 Br 0.00000000000000 0.50000000000000 0.68153333668053 79.904 > 55 68 Br 0.33333333333333 0.50000000000000 0.68153333668053 79.904 > 55 69 Br 0.66666666666667 0.50000000000000 0.68153333668053 79.904 > 55 70 Br 0.00000000000000 0.83333333333333 0.68153333668053 79.904 > 55 71 Br 0.33333333333333 0.83333333333333 0.68153333668053 79.904 > 55 72 Br 0.66666666666667 0.83333333333333 0.68153333668053 79.904 > 55 73 Nd 0.00000000000000 0.16666666666667 0.42037275781912 144.242 > 73 74 Nd 0.33333333333333 0.16666666666667 0.42037275781912 144.242 > 73 75 Nd 0.66666666666667 0.16666666666667 0.42037275781912 144.242 > 73 76 Nd 0.00000000000000 0.50000000000000 0.42037275781912 144.242 > 73 77 Nd 0.33333333333333 0.50000000000000 0.42037275781912 144.242 > 73 78 Nd 0.66666666666667 0.50000000000000 0.42037275781912 144.242 > 73 79 Nd 0.00000000000000 0.83333333333333 0.42037275781912 144.242 > 73 80 Nd 0.33333333333333 0.83333333333333 0.42037275781912 144.242 > 73 81 Nd 0.66666666666667 0.83333333333333 0.42037275781912 144.242 > 73 82 Nd 0.00000000000000 0.16666666666667 0.92037275781912 144.242 > 73 83 Nd 0.33333333333333 0.16666666666667 0.92037275781912 144.242 > 73 84 Nd 0.66666666666667 0.16666666666667 0.92037275781912 144.242 > 73 85 Nd 0.00000000000000 0.50000000000000 0.92037275781912 144.242 > 73 86 Nd 0.33333333333333 0.50000000000000 0.92037275781912 144.242 > 73 87 Nd 0.66666666666667 0.50000000000000 0.92037275781912 144.242 > 73 88 Nd 0.00000000000000 0.83333333333333 0.92037275781912 144.242 > 73 89 Nd 0.33333333333333 0.83333333333333 0.92037275781912 144.242 > 73 90 Nd 0.66666666666667 0.83333333333333 0.92037275781912 144.242 > 73 91 Nd 0.16666666666667 0.00000000000000 0.07962724218088 144.242 > 91 92 Nd 0.50000000000000 0.00000000000000 0.07962724218088 144.242 > 91 93 Nd 0.83333333333333 0.00000000000000 0.07962724218088 144.242 > 91 94 Nd 0.16666666666667 0.33333333333333 0.07962724218088 144.242 > 91 95 Nd 0.50000000000000 0.33333333333333 0.07962724218088 144.242 > 91 96 Nd 0.83333333333333 0.33333333333333 0.07962724218088 144.242 > 91 97 Nd 0.16666666666667 0.66666666666667 0.07962724218088 144.242 > 91 98 Nd 0.50000000000000 0.66666666666667 0.07962724218088 144.242 > 91 99 Nd 0.83333333333333 0.66666666666667 0.07962724218088 144.242 > 91 100 Nd 0.16666666666667 0.00000000000000 0.57962724218088 144.242 > 91 101 Nd 0.50000000000000 0.00000000000000 0.57962724218088 144.242 > 91 102 Nd 0.83333333333333 0.00000000000000 0.57962724218088 144.242 > 91 103 Nd 0.16666666666667 0.33333333333333 0.57962724218088 144.242 > 91 104 Nd 0.50000000000000 0.33333333333333 0.57962724218088 144.242 > 91 105 Nd 0.83333333333333 0.33333333333333 0.57962724218088 144.242 > 91 106 Nd 0.16666666666667 0.66666666666667 0.57962724218088 144.242 > 91 107 Nd 0.50000000000000 0.66666666666667 0.57962724218088 144.242 > 91 108 Nd 0.83333333333333 0.66666666666667 0.57962724218088 144.242 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0063151 0.0000000 0.0000000 0.0000000 5.0063151 0.0000000 0.0000000 0.0000000 4.7262547 -------------------------- Born effective charges -------------------------- 1 O -2.9515499 0.0000000 0.0000000 0.0000000 -2.9515499 0.0000000 0.0000000 0.0000000 -2.3554323 2 O -2.9515499 0.0000000 0.0000000 0.0000000 -2.9515499 0.0000000 0.0000000 0.0000000 -2.3554323 3 Br -1.3974070 0.0000000 0.0000000 0.0000000 -1.3974070 0.0000000 0.0000000 0.0000000 -1.3073906 4 Br -1.3974070 0.0000000 0.0000000 0.0000000 -1.3974070 0.0000000 0.0000000 0.0000000 -1.3073906 5 Nd 4.3489569 0.0000000 0.0000000 0.0000000 4.3489569 0.0000000 0.0000000 0.0000000 3.6628229 6 Nd 4.3489569 0.0000000 0.0000000 0.0000000 4.3489569 0.0000000 0.0000000 0.0000000 3.6628229 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:18:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:18:27]------------------------- 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 4.031413040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.031413040000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.354278740000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 3 Br 0.50000000000000 0.00000000000000 0.63693332663894 79.904 4 Br 0.00000000000000 0.50000000000000 0.36306667336106 79.904 5 Nd 0.00000000000000 0.50000000000000 0.84074551563824 144.242 6 Nd 0.50000000000000 0.00000000000000 0.15925448436176 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.094239120000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.094239120000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.708557480000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 19 20 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 19 21 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 19 22 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 19 23 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 19 24 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 19 25 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 19 26 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 19 27 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 19 28 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 19 29 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 19 30 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 19 31 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 19 32 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 19 33 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 19 34 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 19 35 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 19 36 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 19 37 Br 0.16666666666667 0.00000000000000 0.31846666331947 79.904 > 37 38 Br 0.50000000000000 0.00000000000000 0.31846666331947 79.904 > 37 39 Br 0.83333333333333 0.00000000000000 0.31846666331947 79.904 > 37 40 Br 0.16666666666667 0.33333333333333 0.31846666331947 79.904 > 37 41 Br 0.50000000000000 0.33333333333333 0.31846666331947 79.904 > 37 42 Br 0.83333333333333 0.33333333333333 0.31846666331947 79.904 > 37 43 Br 0.16666666666667 0.66666666666667 0.31846666331947 79.904 > 37 44 Br 0.50000000000000 0.66666666666667 0.31846666331947 79.904 > 37 45 Br 0.83333333333333 0.66666666666667 0.31846666331947 79.904 > 37 46 Br 0.16666666666667 0.00000000000000 0.81846666331947 79.904 > 37 47 Br 0.50000000000000 0.00000000000000 0.81846666331947 79.904 > 37 48 Br 0.83333333333333 0.00000000000000 0.81846666331947 79.904 > 37 49 Br 0.16666666666667 0.33333333333333 0.81846666331947 79.904 > 37 50 Br 0.50000000000000 0.33333333333333 0.81846666331947 79.904 > 37 51 Br 0.83333333333333 0.33333333333333 0.81846666331947 79.904 > 37 52 Br 0.16666666666667 0.66666666666667 0.81846666331947 79.904 > 37 53 Br 0.50000000000000 0.66666666666667 0.81846666331947 79.904 > 37 54 Br 0.83333333333333 0.66666666666667 0.81846666331947 79.904 > 37 55 Br 0.00000000000000 0.16666666666667 0.18153333668053 79.904 > 55 56 Br 0.33333333333333 0.16666666666667 0.18153333668053 79.904 > 55 57 Br 0.66666666666667 0.16666666666667 0.18153333668053 79.904 > 55 58 Br 0.00000000000000 0.50000000000000 0.18153333668053 79.904 > 55 59 Br 0.33333333333333 0.50000000000000 0.18153333668053 79.904 > 55 60 Br 0.66666666666667 0.50000000000000 0.18153333668053 79.904 > 55 61 Br 0.00000000000000 0.83333333333333 0.18153333668053 79.904 > 55 62 Br 0.33333333333333 0.83333333333333 0.18153333668053 79.904 > 55 63 Br 0.66666666666667 0.83333333333333 0.18153333668053 79.904 > 55 64 Br 0.00000000000000 0.16666666666667 0.68153333668053 79.904 > 55 65 Br 0.33333333333333 0.16666666666667 0.68153333668053 79.904 > 55 66 Br 0.66666666666667 0.16666666666667 0.68153333668053 79.904 > 55 67 Br 0.00000000000000 0.50000000000000 0.68153333668053 79.904 > 55 68 Br 0.33333333333333 0.50000000000000 0.68153333668053 79.904 > 55 69 Br 0.66666666666667 0.50000000000000 0.68153333668053 79.904 > 55 70 Br 0.00000000000000 0.83333333333333 0.68153333668053 79.904 > 55 71 Br 0.33333333333333 0.83333333333333 0.68153333668053 79.904 > 55 72 Br 0.66666666666667 0.83333333333333 0.68153333668053 79.904 > 55 73 Nd 0.00000000000000 0.16666666666667 0.42037275781912 144.242 > 73 74 Nd 0.33333333333333 0.16666666666667 0.42037275781912 144.242 > 73 75 Nd 0.66666666666667 0.16666666666667 0.42037275781912 144.242 > 73 76 Nd 0.00000000000000 0.50000000000000 0.42037275781912 144.242 > 73 77 Nd 0.33333333333333 0.50000000000000 0.42037275781912 144.242 > 73 78 Nd 0.66666666666667 0.50000000000000 0.42037275781912 144.242 > 73 79 Nd 0.00000000000000 0.83333333333333 0.42037275781912 144.242 > 73 80 Nd 0.33333333333333 0.83333333333333 0.42037275781912 144.242 > 73 81 Nd 0.66666666666667 0.83333333333333 0.42037275781912 144.242 > 73 82 Nd 0.00000000000000 0.16666666666667 0.92037275781912 144.242 > 73 83 Nd 0.33333333333333 0.16666666666667 0.92037275781912 144.242 > 73 84 Nd 0.66666666666667 0.16666666666667 0.92037275781912 144.242 > 73 85 Nd 0.00000000000000 0.50000000000000 0.92037275781912 144.242 > 73 86 Nd 0.33333333333333 0.50000000000000 0.92037275781912 144.242 > 73 87 Nd 0.66666666666667 0.50000000000000 0.92037275781912 144.242 > 73 88 Nd 0.00000000000000 0.83333333333333 0.92037275781912 144.242 > 73 89 Nd 0.33333333333333 0.83333333333333 0.92037275781912 144.242 > 73 90 Nd 0.66666666666667 0.83333333333333 0.92037275781912 144.242 > 73 91 Nd 0.16666666666667 0.00000000000000 0.07962724218088 144.242 > 91 92 Nd 0.50000000000000 0.00000000000000 0.07962724218088 144.242 > 91 93 Nd 0.83333333333333 0.00000000000000 0.07962724218088 144.242 > 91 94 Nd 0.16666666666667 0.33333333333333 0.07962724218088 144.242 > 91 95 Nd 0.50000000000000 0.33333333333333 0.07962724218088 144.242 > 91 96 Nd 0.83333333333333 0.33333333333333 0.07962724218088 144.242 > 91 97 Nd 0.16666666666667 0.66666666666667 0.07962724218088 144.242 > 91 98 Nd 0.50000000000000 0.66666666666667 0.07962724218088 144.242 > 91 99 Nd 0.83333333333333 0.66666666666667 0.07962724218088 144.242 > 91 100 Nd 0.16666666666667 0.00000000000000 0.57962724218088 144.242 > 91 101 Nd 0.50000000000000 0.00000000000000 0.57962724218088 144.242 > 91 102 Nd 0.83333333333333 0.00000000000000 0.57962724218088 144.242 > 91 103 Nd 0.16666666666667 0.33333333333333 0.57962724218088 144.242 > 91 104 Nd 0.50000000000000 0.33333333333333 0.57962724218088 144.242 > 91 105 Nd 0.83333333333333 0.33333333333333 0.57962724218088 144.242 > 91 106 Nd 0.16666666666667 0.66666666666667 0.57962724218088 144.242 > 91 107 Nd 0.50000000000000 0.66666666666667 0.57962724218088 144.242 > 91 108 Nd 0.83333333333333 0.66666666666667 0.57962724218088 144.242 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.0063151 0.0000000 0.0000000 0.0000000 5.0063151 0.0000000 0.0000000 0.0000000 4.7262547 -------------------------- Born effective charges -------------------------- 1 O -2.9515499 0.0000000 0.0000000 0.0000000 -2.9515499 0.0000000 0.0000000 0.0000000 -2.3554323 2 O -2.9515499 0.0000000 0.0000000 0.0000000 -2.9515499 0.0000000 0.0000000 0.0000000 -2.3554323 3 Br -1.3974070 0.0000000 0.0000000 0.0000000 -1.3974070 0.0000000 0.0000000 0.0000000 -1.3073906 4 Br -1.3974070 0.0000000 0.0000000 0.0000000 -1.3974070 0.0000000 0.0000000 0.0000000 -1.3073906 5 Nd 4.3489569 0.0000000 0.0000000 0.0000000 4.3489569 0.0000000 0.0000000 0.0000000 3.6628229 6 Nd 4.3489569 0.0000000 0.0000000 0.0000000 4.3489569 0.0000000 0.0000000 0.0000000 3.6628229 ---------------------------------------------------------------------------- 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: 0.84, Number of G-points: 305, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-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 2.663 ( 0.000 0.000 -0.000) 0.000 2.663 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.284 ( 0.000 -0.000 0.000) 0.000 3.284 ( 0.000 0.000 -0.000) 0.000 3.768 ( -0.000 0.000 0.000) 0.000 3.915 ( 0.000 -0.000 0.000) 0.000 3.915 ( 0.000 0.000 -0.000) 0.000 5.614 ( 0.000 0.000 0.000) 0.000 10.422 ( -0.000 0.000 -0.000) 0.000 10.422 ( 0.000 -0.000 -0.000) 0.000 10.891 ( 0.000 0.000 0.000) 0.000 14.004 ( 0.000 -0.000 0.000) 0.000 14.207 ( 0.000 0.000 0.000) 0.000 14.207 ( -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: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 23.118 0.000 0.000) 23.118 0.610 ( 28.921 0.000 0.000) 28.921 0.947 ( 44.432 0.000 0.000) 44.432 2.693 ( 2.823 0.000 0.000) 2.823 2.974 ( -7.080 0.000 0.000) 7.080 3.191 ( -9.966 0.000 0.000) 9.966 3.280 ( -0.378 0.000 0.000) 0.378 3.459 ( 11.325 0.000 0.000) 11.325 3.889 ( -2.494 0.000 0.000) 2.494 3.902 ( 10.352 0.000 0.000) 10.352 4.011 ( 9.869 0.000 0.000) 9.869 5.552 ( -5.728 0.000 0.000) 5.728 10.500 ( 7.456 0.000 0.000) 7.456 10.873 ( -1.639 0.000 0.000) 1.639 13.656 ( -22.686 0.000 0.000) 22.686 14.156 ( -4.978 0.000 0.000) 4.978 14.439 ( 1.003 0.000 0.000) 1.003 14.455 ( 13.122 0.000 0.000) 13.122 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 25.229 0.000 0.000) 25.229 1.186 ( 26.616 0.000 0.000) 26.616 1.805 ( 37.608 0.000 0.000) 37.608 2.775 ( 4.943 0.000 0.000) 4.943 2.836 ( -6.185 0.000 0.000) 6.185 2.977 ( -9.894 0.000 0.000) 9.894 3.268 ( -0.880 0.000 0.000) 0.880 3.651 ( 6.807 0.000 0.000) 6.807 3.813 ( -4.867 0.000 0.000) 4.867 4.128 ( 10.500 0.000 0.000) 10.500 4.337 ( 20.831 0.000 0.000) 20.831 5.401 ( -8.014 0.000 0.000) 8.014 10.726 ( 14.197 0.000 0.000) 14.197 10.831 ( -2.132 0.000 0.000) 2.132 13.145 ( -26.267 0.000 0.000) 26.267 14.003 ( -9.834 0.000 0.000) 9.834 14.464 ( 1.207 0.000 0.000) 1.207 14.679 ( 8.370 0.000 0.000) 8.370 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 25.785 0.000 0.000) 25.785 1.705 ( 23.524 0.000 0.000) 23.524 2.443 ( 20.811 0.000 0.000) 20.811 2.722 ( -4.683 0.000 0.000) 4.683 2.828 ( -1.415 0.000 0.000) 1.415 2.890 ( 5.969 0.000 0.000) 5.969 3.242 ( -1.751 0.000 0.000) 1.751 3.690 ( -6.919 0.000 0.000) 6.919 3.753 ( 3.404 0.000 0.000) 3.404 4.283 ( 2.721 0.000 0.000) 2.721 4.807 ( 23.177 0.000 0.000) 23.177 5.283 ( -1.480 0.000 0.000) 1.480 10.799 ( -0.642 0.000 0.000) 0.642 11.077 ( 19.551 0.000 0.000) 19.551 12.589 ( -27.124 0.000 0.000) 27.124 13.751 ( -14.414 0.000 0.000) 14.414 14.487 ( 1.064 0.000 0.000) 1.064 14.798 ( 3.186 0.000 0.000) 3.186 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( 22.463 0.000 0.000) 22.463 2.157 ( 20.237 0.000 0.000) 20.237 2.540 ( -3.791 0.000 0.000) 3.791 2.660 ( -0.371 0.000 0.000) 0.371 3.015 ( 5.977 0.000 0.000) 5.977 3.038 ( 14.033 0.000 0.000) 14.033 3.188 ( -3.654 0.000 0.000) 3.654 3.533 ( -8.073 0.000 0.000) 8.073 3.800 ( 1.212 0.000 0.000) 1.212 4.200 ( -9.825 0.000 0.000) 9.825 5.249 ( 18.724 0.000 0.000) 18.724 5.375 ( 9.192 0.000 0.000) 9.192 10.821 ( 3.121 0.000 0.000) 3.121 11.521 ( 23.023 0.000 0.000) 23.023 12.043 ( -25.238 0.000 0.000) 25.238 13.410 ( -18.498 0.000 0.000) 18.498 14.513 ( 1.693 0.000 0.000) 1.693 14.814 ( -1.468 0.000 0.000) 1.468 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.332 ( 7.774 0.000 0.000) 7.774 2.461 ( -3.238 0.000 0.000) 3.238 2.541 ( 16.926 0.000 0.000) 16.926 2.784 ( 13.629 0.000 0.000) 13.629 3.073 ( -7.948 0.000 0.000) 7.948 3.133 ( 5.494 0.000 0.000) 5.494 3.225 ( 2.627 0.000 0.000) 2.627 3.372 ( -7.072 0.000 0.000) 7.072 3.808 ( -0.162 0.000 0.000) 0.162 3.958 ( -11.216 0.000 0.000) 11.216 5.554 ( 10.349 0.000 0.000) 10.349 5.575 ( 8.237 0.000 0.000) 8.237 10.941 ( 8.732 0.000 0.000) 8.732 11.562 ( -20.978 0.000 0.000) 20.978 12.015 ( 24.427 0.000 0.000) 24.427 12.992 ( -21.787 0.000 0.000) 21.787 14.564 ( 3.350 0.000 0.000) 3.350 14.750 ( -4.387 0.000 0.000) 4.387 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( -2.106 0.000 0.000) 2.106 2.409 ( 2.106 0.000 0.000) 2.106 2.853 ( -13.121 0.000 0.000) 13.121 2.853 ( 13.121 0.000 0.000) 13.121 3.105 ( -13.452 0.000 0.000) 13.452 3.105 ( 13.452 0.000 0.000) 13.452 3.245 ( -5.484 0.000 0.000) 5.484 3.245 ( 5.484 0.000 0.000) 5.484 3.818 ( -2.264 0.000 0.000) 2.264 3.818 ( 2.264 0.000 0.000) 2.264 5.664 ( -0.238 0.000 0.000) 0.238 5.664 ( 0.238 0.000 0.000) 0.238 11.187 ( -15.113 0.000 0.000) 15.113 11.187 ( 15.113 0.000 0.000) 15.113 12.517 ( -23.900 0.000 0.000) 23.900 12.517 ( 23.900 0.000 0.000) 23.900 14.650 ( -4.811 0.000 0.000) 4.811 14.650 ( 4.811 0.000 0.000) 4.811 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 16.378 16.378 0.000) 23.162 0.756 ( 17.970 17.970 0.000) 25.414 1.364 ( 30.221 30.221 0.000) 42.739 2.659 ( -0.086 -0.086 0.000) 0.121 2.891 ( -5.797 -5.797 0.000) 8.198 3.168 ( -4.903 -4.903 0.000) 6.933 3.385 ( 4.127 4.127 0.000) 5.836 3.485 ( 4.871 4.871 0.000) 6.889 3.933 ( 1.466 1.466 0.000) 2.073 4.015 ( 9.094 9.094 0.000) 12.861 4.041 ( 6.364 6.364 0.000) 8.999 5.499 ( -4.899 -4.899 0.000) 6.929 10.348 ( -3.200 -3.200 0.000) 4.525 10.857 ( -1.775 -1.775 0.000) 2.510 13.477 ( -16.438 -16.438 0.000) 23.246 14.005 ( -9.874 -9.874 0.000) 13.964 14.602 ( 8.061 8.061 0.000) 11.400 14.632 ( 11.609 11.609 0.000) 16.417 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 22.674 9.957 0.000) 24.764 1.229 ( 24.931 6.202 0.000) 25.691 2.012 ( 30.508 17.304 0.000) 35.074 2.698 ( 2.965 -3.729 0.000) 4.765 2.773 ( -5.447 -4.881 0.000) 7.314 3.028 ( -6.893 1.394 0.000) 7.033 3.386 ( -1.814 9.062 0.000) 9.242 3.623 ( 5.491 -2.380 0.000) 5.984 3.901 ( -3.134 8.030 0.000) 8.620 4.210 ( 8.571 6.800 0.000) 10.941 4.338 ( 20.268 0.661 0.000) 20.279 5.374 ( -6.256 -2.275 0.000) 6.657 10.445 ( 10.967 -18.707 0.000) 21.684 10.809 ( -2.588 -2.466 0.000) 3.575 13.039 ( -24.524 -10.324 0.000) 26.608 13.781 ( -12.222 -17.314 0.000) 21.193 14.714 ( 3.549 18.214 0.000) 18.556 14.849 ( 8.811 12.568 0.000) 15.349 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 24.288 6.367 0.000) 25.108 1.731 ( 22.992 3.043 0.000) 23.193 2.539 ( 15.663 8.171 0.000) 17.666 2.672 ( -4.034 -4.045 0.000) 5.713 2.757 ( 5.288 -2.762 0.000) 5.966 2.960 ( 1.974 3.135 0.000) 3.704 3.333 ( -3.274 7.248 0.000) 7.953 3.680 ( -0.524 -0.896 0.000) 1.038 3.837 ( -2.143 7.973 0.000) 8.256 4.316 ( 0.236 2.533 0.000) 2.544 4.800 ( 22.950 -0.347 0.000) 22.952 5.299 ( 0.521 1.799 0.000) 1.872 10.751 ( 14.175 -19.044 0.000) 23.740 10.769 ( 2.886 -9.546 0.000) 9.973 12.504 ( -26.532 -8.182 0.000) 27.764 13.487 ( -16.278 -21.804 0.000) 27.210 14.770 ( 2.110 22.607 0.000) 22.705 14.987 ( 4.411 14.661 0.000) 15.310 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( 20.507 3.159 0.000) 20.749 2.159 ( 17.648 0.534 0.000) 17.656 2.586 ( -1.891 3.930 0.000) 4.361 2.627 ( 0.785 -2.546 0.000) 2.665 2.982 ( 9.007 -0.739 0.000) 9.037 3.107 ( 10.884 4.347 0.000) 11.720 3.249 ( -4.942 4.965 0.000) 7.006 3.602 ( -6.044 5.714 0.000) 8.317 3.823 ( 0.022 2.834 0.000) 2.834 4.203 ( -10.130 0.152 0.000) 10.131 5.239 ( 18.690 -0.674 0.000) 18.702 5.409 ( 8.869 3.263 0.000) 9.450 10.776 ( 2.628 -4.258 0.000) 5.003 11.178 ( 22.257 -28.246 0.000) 35.962 11.967 ( -24.902 -7.299 0.000) 25.950 13.110 ( -20.175 -25.207 0.000) 32.286 14.811 ( 2.081 24.409 0.000) 24.497 15.033 ( 0.166 17.431 0.000) 17.432 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( 5.742 -1.660 0.000) 5.978 2.375 ( 2.150 -4.123 0.000) 4.650 2.661 ( 10.538 7.188 0.000) 12.756 2.779 ( 13.762 0.286 0.000) 13.765 3.124 ( -7.040 4.228 0.000) 8.212 3.125 ( 5.342 -0.076 0.000) 5.343 3.279 ( 4.089 4.542 0.000) 6.112 3.462 ( -6.963 7.973 0.000) 10.586 3.819 ( -0.416 1.105 0.000) 1.180 3.965 ( -10.851 0.680 0.000) 10.872 5.547 ( 10.566 -0.551 0.000) 10.581 5.592 ( 7.278 1.716 0.000) 7.478 10.887 ( 8.305 -5.174 0.000) 9.785 11.493 ( -20.653 -6.651 0.000) 21.698 11.661 ( 24.201 -29.558 0.000) 38.202 12.660 ( -23.058 -27.876 0.000) 36.177 14.863 ( 2.991 24.518 0.000) 24.700 15.003 ( -2.749 20.465 0.000) 20.649 ======================= Grid point 19 (13/112) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( -1.292 -3.170 0.000) 3.424 2.367 ( 1.292 -3.170 0.000) 3.424 2.895 ( -9.286 3.152 0.000) 9.806 2.895 ( 9.286 3.152 0.000) 9.806 3.113 ( -8.592 1.546 0.000) 8.730 3.113 ( 8.592 1.546 0.000) 8.730 3.333 ( -4.743 7.494 0.000) 8.869 3.333 ( 4.743 7.494 0.000) 8.869 3.827 ( -2.321 0.882 0.000) 2.483 3.827 ( 2.321 0.882 0.000) 2.483 5.665 ( -0.838 0.195 0.000) 0.860 5.665 ( 0.838 0.195 0.000) 0.860 11.125 ( -14.745 -5.960 0.000) 15.904 11.125 ( 14.745 -5.960 0.000) 15.904 12.167 ( -24.450 -29.445 0.000) 38.272 12.167 ( 24.450 -29.445 0.000) 38.272 14.933 ( -3.661 23.074 0.000) 23.362 14.933 ( 3.661 23.074 0.000) 23.362 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 17.368 17.368 0.000) 24.562 1.471 ( 16.358 16.358 0.000) 23.134 2.417 ( 20.108 20.108 0.000) 28.436 2.668 ( -4.846 -4.846 0.000) 6.854 2.672 ( 0.939 0.939 0.000) 1.328 3.006 ( -2.395 -2.395 0.000) 3.387 3.558 ( 3.849 3.849 0.000) 5.443 3.560 ( -0.815 -0.815 0.000) 1.152 4.063 ( 3.900 3.900 0.000) 5.516 4.341 ( 4.368 4.368 0.000) 6.178 4.444 ( 12.581 12.581 0.000) 17.793 5.332 ( -0.867 -0.867 0.000) 1.226 10.192 ( -4.092 -4.092 0.000) 5.787 10.742 ( -3.640 -3.640 0.000) 5.148 12.723 ( -19.870 -19.870 0.000) 28.100 13.389 ( -19.790 -19.790 0.000) 27.987 15.044 ( 12.612 12.612 0.000) 17.836 15.105 ( 11.298 11.298 0.000) 15.978 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 19.956 11.898 0.000) 23.234 1.850 ( 18.933 8.620 0.000) 20.803 2.586 ( -2.729 -3.738 0.000) 4.628 2.684 ( 0.809 3.824 0.000) 3.908 2.793 ( 12.648 6.345 0.000) 14.151 3.009 ( 5.401 3.003 0.000) 6.180 3.468 ( -5.062 4.441 0.000) 6.734 3.664 ( 3.481 -0.120 0.000) 3.483 4.046 ( -3.817 10.122 0.000) 10.818 4.349 ( -3.866 -0.076 0.000) 3.867 4.823 ( 21.113 3.857 0.000) 21.463 5.369 ( 4.658 5.106 0.000) 6.912 10.260 ( 9.451 -19.289 0.000) 21.480 10.677 ( -2.159 -4.880 0.000) 5.336 12.253 ( -24.562 -15.999 0.000) 29.313 12.966 ( -21.356 -27.109 0.000) 34.510 15.241 ( 6.871 20.601 0.000) 21.717 15.301 ( 7.555 14.603 0.000) 16.442 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( 13.796 4.631 0.000) 14.552 2.194 ( 12.583 3.023 0.000) 12.941 2.594 ( 5.294 0.445 0.000) 5.313 2.683 ( 1.318 5.351 0.000) 5.511 2.983 ( 7.975 0.276 0.000) 7.980 3.216 ( 10.967 6.449 0.000) 12.723 3.352 ( -6.162 4.193 0.000) 7.453 3.702 ( 0.026 3.175 0.000) 3.175 3.946 ( -5.208 8.416 0.000) 9.898 4.199 ( -9.814 -0.658 0.000) 9.836 5.240 ( 18.185 1.455 0.000) 18.243 5.507 ( 7.769 6.026 0.000) 9.832 10.529 ( 14.281 -26.980 0.000) 30.526 10.684 ( 4.758 -8.533 0.000) 9.770 11.745 ( -23.847 -14.079 0.000) 27.693 12.500 ( -23.736 -31.864 0.000) 39.733 15.348 ( 3.856 24.922 0.000) 25.219 15.416 ( 3.685 18.246 0.000) 18.614 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.275 ( 2.808 -1.704 0.000) 3.285 2.324 ( 1.049 -0.751 0.000) 1.290 2.797 ( 8.743 5.836 0.000) 10.512 2.823 ( 13.888 4.233 0.000) 14.519 3.143 ( 6.460 1.702 0.000) 6.680 3.219 ( -6.235 4.437 0.000) 7.653 3.395 ( 6.270 6.396 0.000) 8.957 3.650 ( -5.157 8.756 0.000) 10.162 3.859 ( -2.640 2.871 0.000) 3.900 3.984 ( -9.769 1.035 0.000) 9.824 5.546 ( 10.927 0.939 0.000) 10.967 5.648 ( 4.991 3.793 0.000) 6.269 10.721 ( 7.971 -11.915 0.000) 14.335 10.993 ( 21.353 -30.698 0.000) 37.394 11.291 ( -19.684 -12.773 0.000) 23.465 11.992 ( -25.180 -34.517 0.000) 42.726 15.411 ( 2.426 26.075 0.000) 26.188 15.459 ( 0.615 21.862 0.000) 21.871 ======================= Grid point 32 (18/112) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( -1.329 -1.797 0.000) 2.235 2.311 ( 1.329 -1.797 0.000) 2.235 2.960 ( -4.389 3.193 0.000) 5.427 2.960 ( 4.389 3.193 0.000) 5.427 3.176 ( -3.072 4.151 0.000) 5.164 3.176 ( 3.072 4.151 0.000) 5.164 3.516 ( -6.648 9.382 0.000) 11.499 3.516 ( 6.648 9.382 0.000) 11.499 3.851 ( -2.501 1.336 0.000) 2.836 3.851 ( 2.501 1.336 0.000) 2.836 5.682 ( -2.243 1.740 0.000) 2.839 5.682 ( 2.243 1.740 0.000) 2.839 10.943 ( -13.777 -11.623 0.000) 18.025 10.943 ( 13.777 -11.623 0.000) 18.025 11.473 ( -24.581 -34.751 0.000) 42.566 11.473 ( 24.581 -34.751 0.000) 42.566 15.450 ( -1.291 24.774 0.000) 24.807 15.450 ( 1.291 24.774 0.000) 24.807 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( 12.395 12.395 0.000) 17.529 2.070 ( 11.749 11.749 0.000) 16.615 2.548 ( 1.178 1.178 0.000) 1.666 2.769 ( 4.455 4.455 0.000) 6.301 2.861 ( 1.274 1.274 0.000) 1.802 3.159 ( 10.409 10.409 0.000) 14.720 3.486 ( -2.299 -2.299 0.000) 3.251 3.696 ( 2.844 2.844 0.000) 4.022 4.162 ( 0.321 0.321 0.000) 0.453 4.300 ( -4.602 -4.602 0.000) 6.508 5.008 ( 13.808 13.808 0.000) 19.528 5.500 ( 7.154 7.154 0.000) 10.117 10.013 ( -4.569 -4.569 0.000) 6.462 10.580 ( -3.957 -3.957 0.000) 5.596 11.857 ( -21.596 -21.596 0.000) 30.541 12.401 ( -27.261 -27.261 0.000) 38.553 15.569 ( 11.123 11.123 0.000) 15.730 15.588 ( 13.009 13.009 0.000) 18.398 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.197 ( 4.711 2.347 0.000) 5.263 2.281 ( 7.152 5.043 0.000) 8.751 2.683 ( 11.743 8.298 0.000) 14.379 2.814 ( 1.897 7.165 0.000) 7.412 2.984 ( 9.792 0.374 0.000) 9.800 3.368 ( 9.047 7.753 0.000) 11.915 3.405 ( -5.005 0.871 0.000) 5.081 3.752 ( 2.213 2.111 0.000) 3.059 4.089 ( -6.381 3.768 0.000) 7.410 4.170 ( -7.595 -2.237 0.000) 7.917 5.328 ( 15.487 7.392 0.000) 17.161 5.645 ( 6.424 6.983 0.000) 9.488 10.050 ( 7.491 -17.213 0.000) 18.773 10.532 ( -0.317 -6.939 0.000) 6.947 11.396 ( -22.100 -19.183 0.000) 29.264 11.842 ( -26.875 -31.120 0.000) 41.118 15.758 ( 7.199 14.522 0.000) 16.209 15.790 ( 6.945 17.523 0.000) 18.850 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.256 ( 2.164 0.173 0.000) 2.171 2.342 ( -0.491 2.317 0.000) 2.368 2.904 ( 6.335 4.558 0.000) 7.804 2.950 ( 11.470 7.699 0.000) 13.814 3.194 ( 8.831 3.518 0.000) 9.506 3.297 ( -4.639 3.083 0.000) 5.570 3.529 ( 7.026 6.176 0.000) 9.355 3.781 ( 0.299 3.880 0.000) 3.892 3.931 ( -7.891 3.296 0.000) 8.552 4.003 ( -7.987 0.609 0.000) 8.011 5.603 ( 10.400 4.742 0.000) 11.430 5.746 ( 2.858 5.480 0.000) 6.180 10.294 ( 15.247 -24.217 0.000) 28.617 10.587 ( 6.205 -12.256 0.000) 13.738 10.973 ( -18.411 -17.573 0.000) 25.452 11.297 ( -25.390 -31.658 0.000) 40.581 15.869 ( 3.621 17.419 0.000) 17.792 15.888 ( 2.755 19.554 0.000) 19.747 ======================= Grid point 45 (22/112) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( -2.426 1.192 0.000) 2.703 2.304 ( 2.426 1.192 0.000) 2.703 3.030 ( -4.040 3.375 0.000) 5.265 3.030 ( 4.040 3.375 0.000) 5.265 3.274 ( -1.036 5.372 0.000) 5.471 3.274 ( 1.036 5.372 0.000) 5.471 3.690 ( -8.445 6.841 0.000) 10.869 3.690 ( 8.445 6.841 0.000) 10.869 3.877 ( -3.257 1.025 0.000) 3.415 3.877 ( 3.257 1.025 0.000) 3.415 5.745 ( -3.321 4.366 0.000) 5.485 5.745 ( 3.321 4.366 0.000) 5.485 10.629 ( -15.910 -19.850 0.000) 25.439 10.629 ( 15.910 -19.850 0.000) 25.439 10.829 ( -18.211 -24.946 0.000) 30.886 10.829 ( 18.211 -24.946 0.000) 30.886 15.911 ( -0.467 19.318 0.000) 19.323 15.911 ( 0.467 19.318 0.000) 19.323 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( 1.863 1.863 0.000) 2.634 2.377 ( 3.524 3.524 0.000) 4.983 2.906 ( 12.015 12.015 0.000) 16.991 2.915 ( 2.175 2.175 0.000) 3.076 3.082 ( 9.929 9.929 0.000) 14.042 3.391 ( -1.900 -1.900 0.000) 2.687 3.518 ( 6.531 6.531 0.000) 9.236 3.793 ( 1.839 1.839 0.000) 2.601 4.085 ( -3.732 -3.732 0.000) 5.278 4.105 ( -4.141 -4.141 0.000) 5.856 5.527 ( 10.809 10.809 0.000) 15.287 5.779 ( 5.594 5.594 0.000) 7.911 9.837 ( -3.405 -3.405 0.000) 4.816 10.407 ( -4.697 -4.697 0.000) 6.642 10.981 ( -20.054 -20.054 0.000) 28.360 11.230 ( -27.879 -27.879 0.000) 39.427 16.012 ( 9.993 9.993 0.000) 14.133 16.072 ( 9.977 9.977 0.000) 14.110 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( 3.035 2.523 0.000) 3.947 2.404 ( -0.970 3.153 0.000) 3.299 2.979 ( 4.569 2.696 0.000) 5.305 3.110 ( 5.205 6.406 0.000) 8.254 3.303 ( 9.475 7.136 0.000) 11.861 3.359 ( 0.427 3.704 0.000) 3.729 3.640 ( 5.736 4.469 0.000) 7.271 3.831 ( 2.013 1.274 0.000) 2.382 3.960 ( -7.776 -0.743 0.000) 7.811 4.002 ( -5.586 -0.893 0.000) 5.657 5.733 ( 8.347 7.316 0.000) 11.099 5.862 ( 2.071 5.289 0.000) 5.680 9.900 ( 9.041 -12.904 0.000) 15.756 10.355 ( 0.110 -10.185 0.000) 10.185 10.590 ( -18.568 -18.475 0.000) 26.193 10.709 ( -20.809 -25.083 0.000) 32.591 16.172 ( 5.525 11.832 0.000) 13.058 16.213 ( 3.866 11.950 0.000) 12.559 ======================= Grid point 58 (25/112) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.354 ( -3.322 3.321 0.000) 4.697 2.354 ( 3.322 3.321 0.000) 4.697 3.087 ( -4.956 1.915 0.000) 5.313 3.087 ( 4.956 1.915 0.000) 5.313 3.403 ( -0.461 7.111 0.000) 7.126 3.403 ( 0.461 7.111 0.000) 7.126 3.784 ( -8.373 2.307 0.000) 8.685 3.784 ( 8.373 2.307 0.000) 8.685 3.893 ( -4.285 0.603 0.000) 4.327 3.893 ( 4.285 0.603 0.000) 4.327 5.853 ( -3.088 5.665 0.000) 6.452 5.853 ( 3.088 5.665 0.000) 6.452 10.189 ( -18.136 -18.975 0.000) 26.248 10.189 ( 18.136 -18.975 0.000) 26.248 10.430 ( -7.609 -16.292 0.000) 17.981 10.430 ( 7.609 -16.292 0.000) 17.981 16.240 ( -1.078 12.545 0.000) 12.591 16.240 ( 1.078 12.545 0.000) 12.591 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( 3.743 3.743 0.000) 5.293 2.448 ( 0.624 0.624 0.000) 0.883 3.033 ( 2.990 2.990 0.000) 4.229 3.165 ( -0.957 -0.957 0.000) 1.354 3.465 ( 7.356 7.356 0.000) 10.403 3.472 ( 6.307 6.307 0.000) 8.920 3.719 ( 3.529 3.529 0.000) 4.991 3.848 ( 0.842 0.842 0.000) 1.191 3.908 ( -3.933 -3.933 0.000) 5.562 3.961 ( -2.974 -2.974 0.000) 4.206 5.876 ( 5.877 5.877 0.000) 8.312 5.947 ( 2.597 2.597 0.000) 3.672 9.773 ( 0.563 0.563 0.000) 0.796 10.182 ( -5.960 -5.960 0.000) 8.429 10.238 ( -18.313 -18.313 0.000) 25.898 10.277 ( -12.909 -12.909 0.000) 18.256 16.359 ( 6.275 6.275 0.000) 8.874 16.388 ( 5.139 5.139 0.000) 7.267 ======================= Grid point 71 (27/112) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( -2.709 2.981 0.000) 4.029 2.424 ( 2.709 2.981 0.000) 4.029 3.107 ( -3.832 0.173 0.000) 3.836 3.107 ( 3.832 0.173 0.000) 3.836 3.551 ( -0.026 6.398 0.000) 6.398 3.551 ( 0.026 6.398 0.000) 6.398 3.806 ( -4.962 0.548 0.000) 4.992 3.806 ( 4.962 0.548 0.000) 4.992 3.892 ( -3.087 -1.024 0.000) 3.253 3.892 ( 3.087 -1.024 0.000) 3.253 5.958 ( -1.757 3.920 0.000) 4.296 5.958 ( 1.757 3.920 0.000) 4.296 9.909 ( -12.029 -7.855 0.000) 14.367 9.909 ( 12.029 -7.855 0.000) 14.367 10.134 ( -1.846 -11.689 0.000) 11.833 10.134 ( 1.846 -11.689 0.000) 11.833 16.432 ( -0.774 6.059 0.000) 6.108 16.432 ( 0.774 6.059 0.000) 6.108 ======================= Grid point 90 (28/112) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 3.106 ( 0.000 0.000 0.000) 0.000 3.106 ( 0.000 0.000 0.000) 0.000 3.626 ( 0.000 0.000 0.000) 0.000 3.626 ( 0.000 0.000 0.000) 0.000 3.822 ( 0.000 0.000 0.000) 0.000 3.822 ( 0.000 0.000 0.000) 0.000 3.865 ( -0.000 -0.000 0.000) 0.000 3.865 ( 0.000 0.000 0.000) 0.000 6.000 ( 0.000 0.000 0.000) 0.000 6.000 ( 0.000 0.000 0.000) 0.000 9.840 ( 0.000 0.000 0.000) 0.000 9.840 ( 0.000 0.000 0.000) 0.000 9.997 ( 0.000 0.000 0.000) 0.000 9.997 ( 0.000 0.000 0.000) 0.000 16.494 ( 0.000 0.000 0.000) 0.000 16.494 ( 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: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( -0.000 0.000 21.667) 21.667 0.450 ( -0.000 0.000 22.504) 22.504 0.450 ( -0.000 0.000 22.504) 22.504 2.567 ( 0.000 0.000 -8.905) 8.905 2.567 ( 0.000 0.000 -8.905) 8.905 3.353 ( 0.000 0.000 6.094) 6.094 3.353 ( 0.000 0.000 6.094) 6.094 3.630 ( -0.000 0.000 -11.834) 11.834 3.900 ( 0.000 0.000 -1.532) 1.532 3.900 ( -0.000 0.000 -1.532) 1.532 4.269 ( -0.000 0.000 5.555) 5.555 5.633 ( -0.000 -0.000 1.786) 1.786 10.426 ( 0.000 0.000 0.308) 0.308 10.426 ( -0.000 -0.000 0.308) 0.308 10.891 ( 0.000 0.000 -0.051) 0.051 14.205 ( 0.000 0.000 -0.232) 0.232 14.205 ( -0.000 -0.000 -0.232) 0.232 16.134 ( 0.000 0.000 0.082) 0.082 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( 16.305 0.000 0.064) 16.305 0.759 ( 23.325 0.000 13.481) 26.941 1.127 ( 37.962 0.000 13.843) 40.407 2.597 ( 2.924 0.000 -8.802) 9.275 2.773 ( 10.317 0.000 -18.036) 20.778 3.103 ( -16.467 0.000 3.088) 16.754 3.347 ( -0.534 0.000 5.920) 5.944 3.580 ( 0.452 0.000 1.049) 1.143 3.875 ( -2.386 0.000 -1.417) 2.775 3.946 ( 3.956 0.000 -0.958) 4.070 4.207 ( 7.399 0.000 16.466) 18.052 5.546 ( -5.975 0.000 -0.065) 5.975 10.503 ( 7.402 0.000 0.252) 7.407 10.873 ( -1.533 0.000 -0.041) 1.533 12.169 ( 79.190 0.000 -67.597) 104.118 14.154 ( -4.978 0.000 -0.232) 4.983 14.157 ( -4.761 0.000 -1.236) 4.918 15.491 ( -37.504 0.000 25.982) 45.625 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 23.402 0.000 -11.349) 26.009 1.269 ( 24.825 0.000 8.150) 26.128 1.900 ( 35.171 0.000 7.664) 35.996 2.683 ( 5.209 0.000 -8.417) 9.899 2.790 ( -8.148 0.000 -11.034) 13.717 2.911 ( -2.031 0.000 1.928) 2.800 3.330 ( -1.211 0.000 5.378) 5.513 3.656 ( 5.487 0.000 0.214) 5.491 3.802 ( -4.657 0.000 -1.077) 4.780 4.059 ( 6.513 0.000 -4.619) 7.985 4.504 ( 19.168 0.000 12.517) 22.893 5.404 ( -7.055 0.000 0.319) 7.062 10.727 ( 14.113 0.000 0.111) 14.114 10.833 ( -2.049 0.000 0.174) 2.056 12.963 ( 2.356 0.000 -16.779) 16.944 14.000 ( -9.837 0.000 -0.235) 9.839 14.099 ( 3.678 0.000 -17.108) 17.499 14.997 ( -11.431 0.000 14.413) 18.396 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 24.195 0.000 -15.250) 28.599 1.761 ( 22.530 0.000 5.655) 23.229 2.512 ( 21.211 0.000 4.024) 21.590 2.650 ( -4.394 0.000 -5.065) 6.705 2.805 ( 6.437 0.000 -7.605) 9.964 2.868 ( -0.096 0.000 3.899) 3.901 3.295 ( -2.238 0.000 4.447) 4.979 3.685 ( -6.621 0.000 -0.535) 6.643 3.757 ( 3.701 0.000 0.261) 3.710 4.171 ( 2.755 0.000 -8.890) 9.308 4.936 ( 21.361 0.000 10.424) 23.769 5.305 ( -0.963 0.000 2.058) 2.272 10.801 ( -0.692 0.000 0.224) 0.727 11.077 ( 19.470 0.000 -0.058) 19.470 12.633 ( -25.693 0.000 4.621) 26.105 13.749 ( -14.421 0.000 -0.245) 14.423 14.264 ( 8.574 0.000 -18.317) 20.224 14.881 ( -2.524 0.000 4.736) 5.366 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( 21.129 0.000 -17.204) 27.247 2.196 ( 19.448 0.000 3.905) 19.836 2.621 ( -0.130 0.000 4.193) 4.195 2.634 ( -1.753 0.000 -0.916) 1.978 2.940 ( 6.352 0.000 -6.345) 8.978 3.051 ( 12.260 0.000 1.063) 12.306 3.233 ( -3.893 0.000 3.280) 5.090 3.534 ( -7.780 0.000 0.115) 7.781 3.804 ( 1.034 0.000 0.493) 1.146 4.130 ( -6.390 0.000 -6.081) 8.821 5.341 ( 16.686 0.000 8.179) 18.583 5.398 ( 9.423 0.000 2.222) 9.681 10.820 ( 2.929 0.000 -0.029) 2.929 11.519 ( 22.967 0.000 -0.196) 22.968 12.075 ( -26.593 0.000 3.221) 26.787 13.407 ( -18.510 0.000 -0.264) 18.512 14.408 ( 5.688 0.000 -9.588) 11.148 14.829 ( -3.135 0.000 0.879) 3.256 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.42 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.162 ( 12.968 0.000 -13.494) 18.715 2.509 ( -6.539 0.000 2.101) 6.868 2.564 ( 16.188 0.000 2.332) 16.355 2.770 ( 11.454 0.000 -1.394) 11.539 3.030 ( -1.085 0.000 -3.625) 3.784 3.155 ( -0.607 0.000 1.428) 1.552 3.190 ( -0.222 0.000 -3.986) 3.992 3.375 ( -7.256 0.000 0.319) 7.263 3.813 ( 0.535 0.000 1.073) 1.198 3.970 ( -7.377 0.000 0.891) 7.431 5.593 ( 9.076 0.000 3.050) 9.575 5.624 ( 8.740 0.000 5.279) 10.210 10.936 ( 8.584 0.000 -0.409) 8.594 11.569 ( -21.872 0.000 0.737) 21.884 12.012 ( 24.403 0.000 -0.276) 24.404 12.989 ( -21.798 0.000 -0.287) 21.799 14.517 ( 5.178 0.000 -4.455) 6.831 14.743 ( -5.090 0.000 -0.740) 5.144 ======================= Grid point 175 (35/112) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( -7.680 0.000 -4.319) 8.811 2.364 ( 7.680 0.000 -4.319) 8.811 2.861 ( -12.235 0.000 0.700) 12.255 2.861 ( 12.235 0.000 0.700) 12.255 3.041 ( -12.474 0.000 -5.710) 13.718 3.041 ( 12.474 0.000 -5.710) 13.718 3.239 ( -5.953 0.000 -0.551) 5.979 3.239 ( 5.953 0.000 -0.551) 5.979 3.856 ( -3.746 0.000 3.315) 5.003 3.856 ( 3.746 0.000 3.315) 5.003 5.705 ( -1.035 0.000 3.851) 3.987 5.705 ( 1.035 0.000 3.851) 3.987 11.183 ( -15.341 0.000 -0.380) 15.346 11.183 ( 15.341 0.000 -0.380) 15.346 12.514 ( -23.900 0.000 -0.299) 23.901 12.514 ( 23.900 0.000 -0.299) 23.901 14.629 ( -5.661 0.000 -2.041) 6.018 14.629 ( 5.661 0.000 -2.041) 6.018 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 13.902 13.902 -6.097) 20.584 0.873 ( 15.282 15.282 10.860) 24.188 1.496 ( 27.543 27.543 10.893) 40.447 2.575 ( 0.432 0.432 -7.930) 7.954 2.880 ( 2.197 2.197 -19.240) 19.490 2.956 ( -5.859 -5.859 5.162) 9.763 3.437 ( 3.413 3.413 4.750) 6.772 3.556 ( 0.164 0.164 1.837) 1.851 3.877 ( 0.106 0.106 -2.844) 2.848 4.031 ( 6.622 6.622 -1.006) 9.418 4.238 ( 5.331 5.331 14.801) 16.611 5.494 ( -4.595 -4.595 -0.203) 6.502 10.355 ( -3.045 -3.045 0.639) 4.353 10.859 ( -1.697 -1.697 0.190) 2.407 12.808 ( 33.718 33.718 -46.532) 66.626 14.000 ( -9.939 -9.939 -0.392) 14.061 14.213 ( 2.127 2.127 -6.214) 6.903 15.264 ( -14.685 -14.685 21.171) 29.656 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.17 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 21.256 9.758 -11.994) 26.284 1.303 ( 23.580 5.398 7.213) 25.243 2.096 ( 28.406 16.135 6.621) 33.333 2.622 ( 3.373 -2.734 -7.204) 8.411 2.749 ( -6.726 -4.532 -4.956) 9.505 2.965 ( -0.479 3.728 -1.795) 4.165 3.431 ( -2.317 7.535 3.747) 8.728 3.632 ( 4.758 -2.158 0.640) 5.263 3.863 ( -1.594 5.282 -3.305) 6.431 4.155 ( 5.173 9.386 -2.946) 11.114 4.491 ( 18.118 -1.212 11.088) 21.277 5.381 ( -5.453 -1.930 0.673) 5.823 10.450 ( 10.770 -18.149 0.468) 21.109 10.812 ( -2.554 -2.457 0.306) 3.557 13.016 ( -12.269 -1.496 -2.113) 12.539 13.772 ( -11.958 -16.756 -0.930) 20.606 14.344 ( 10.787 18.868 -22.061) 30.969 15.073 ( -3.722 6.308 9.420) 11.932 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.25 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 23.002 6.860 -14.784) 28.191 1.786 ( 22.376 2.859 5.329) 23.179 2.571 ( 10.641 2.421 -2.392) 11.173 2.634 ( 0.384 0.535 -0.029) 0.659 2.740 ( 7.861 -1.442 -1.758) 8.183 2.958 ( 2.036 4.635 1.300) 5.227 3.368 ( -3.692 5.886 3.031) 7.581 3.683 ( -0.813 -0.569 0.268) 1.027 3.830 ( -0.756 7.146 -0.827) 7.234 4.223 ( 0.198 4.818 -7.366) 8.804 4.914 ( 21.209 -2.119 9.228) 23.226 5.320 ( 0.845 1.730 1.978) 2.761 10.750 ( 13.432 -17.958 -0.029) 22.426 10.774 ( 3.406 -10.294 0.425) 10.851 12.563 ( -26.927 -7.520 5.899) 28.573 13.484 ( -16.175 -21.777 -0.343) 27.129 14.564 ( 9.014 23.925 -17.102) 30.759 15.051 ( 0.188 13.506 3.406) 13.930 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.33 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( 19.518 4.263 -15.850) 25.502 2.212 ( 18.648 1.618 4.243) 19.193 2.600 ( -0.321 -2.637 -1.922) 3.279 2.640 ( 0.211 1.852 3.134) 3.647 2.949 ( 7.879 1.099 -3.176) 8.566 3.110 ( 9.929 4.900 0.496) 11.084 3.277 ( -5.141 3.749 2.263) 6.753 3.608 ( -5.430 5.981 0.681) 8.107 3.829 ( -0.056 2.951 0.568) 3.006 4.140 ( -7.508 1.034 -5.544) 9.390 5.319 ( 17.159 -1.846 7.176) 18.691 5.431 ( 8.990 3.195 2.141) 9.778 10.776 ( 2.450 -4.265 -0.038) 4.919 11.177 ( 22.155 -28.040 -0.064) 35.736 12.000 ( -26.330 -7.333 3.272) 27.527 13.106 ( -20.176 -25.218 -0.294) 32.297 14.711 ( 5.644 24.760 -9.139) 26.990 15.045 ( -1.231 17.252 0.642) 17.307 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.42 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( 11.063 0.578 -11.064) 15.656 2.450 ( -1.815 -3.398 3.969) 5.532 2.637 ( 12.187 4.589 -1.508) 13.109 2.776 ( 10.576 1.136 -0.604) 10.654 3.072 ( 1.505 3.073 -3.027) 4.568 3.162 ( -3.468 1.819 0.946) 4.029 3.240 ( 1.647 4.292 -3.532) 5.797 3.480 ( -6.923 8.961 1.347) 11.404 3.823 ( 0.073 1.026 0.850) 1.334 3.971 ( -7.363 0.158 0.421) 7.377 5.597 ( 9.403 -0.362 4.380) 10.380 5.624 ( 7.857 0.889 3.340) 8.584 10.883 ( 8.189 -5.135 -0.368) 9.673 11.499 ( -20.935 -6.903 0.652) 22.054 11.661 ( 23.575 -29.124 0.001) 37.469 12.657 ( -23.037 -27.863 -0.285) 36.154 14.815 ( 4.690 24.439 -4.522) 25.292 14.995 ( -3.463 20.386 -0.823) 20.695 ======================= Grid point 188 (41/112) ======================= q-point: (-0.50 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.340 ( -6.780 -1.776 -2.687) 7.506 2.340 ( 6.780 -1.776 -2.687) 7.506 2.889 ( -8.235 2.066 -0.730) 8.522 2.889 ( 8.235 2.066 -0.730) 8.522 3.065 ( -8.037 2.712 -4.302) 9.511 3.065 ( 8.037 2.712 -4.302) 9.511 3.324 ( -7.294 7.479 -0.687) 10.469 3.324 ( 7.294 7.479 -0.687) 10.469 3.860 ( -3.566 0.413 2.870) 4.596 3.860 ( 3.566 0.413 2.870) 4.596 5.703 ( -0.670 -0.040 3.621) 3.683 5.703 ( 0.670 -0.040 3.621) 3.683 11.122 ( -14.975 -5.877 -0.296) 16.090 11.122 ( 14.975 -5.877 -0.296) 16.090 12.164 ( -24.402 -29.372 -0.218) 38.187 12.164 ( 24.402 -29.372 -0.218) 38.187 14.910 ( -4.532 22.931 -2.191) 23.477 14.910 ( 4.532 22.931 -2.191) 23.477 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 17.170 17.170 -12.896) 27.494 1.529 ( 15.682 15.682 5.707) 22.901 2.454 ( 15.227 15.227 1.061) 21.561 2.612 ( 1.554 1.554 -5.862) 6.261 2.666 ( -1.137 -1.137 0.568) 1.706 3.004 ( 0.257 0.257 1.269) 1.320 3.568 ( -0.897 -0.897 0.612) 1.409 3.579 ( 3.180 3.180 1.930) 4.894 3.971 ( 3.801 3.801 -6.984) 8.813 4.445 ( 12.741 12.741 0.070) 18.018 4.455 ( 2.913 2.913 8.700) 9.626 5.348 ( -0.493 -0.493 1.433) 1.594 10.205 ( -4.007 -4.007 1.229) 5.799 10.744 ( -3.693 -3.693 0.257) 5.229 12.794 ( -18.909 -18.909 7.198) 27.694 13.383 ( -19.796 -19.796 -0.569) 28.001 14.758 ( 18.657 18.657 -20.685) 33.526 15.216 ( 6.918 6.918 3.977) 10.561 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.25 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 19.610 13.054 -13.234) 27.020 1.899 ( 18.839 8.199 4.660) 21.067 2.544 ( -0.723 -2.322 -4.030) 4.707 2.661 ( 2.450 1.691 -3.257) 4.413 2.830 ( 9.514 6.662 3.583) 12.155 3.041 ( 5.972 4.541 3.738) 8.382 3.481 ( -5.011 3.944 1.213) 6.491 3.670 ( 3.141 -0.116 0.622) 3.204 3.997 ( -1.081 6.805 -4.553) 8.258 4.357 ( -6.760 7.138 0.667) 9.854 4.873 ( 21.390 -0.178 4.546) 21.868 5.389 ( 4.720 5.034 1.882) 7.153 10.270 ( 9.187 -19.027 0.974) 21.151 10.678 ( -2.252 -4.942 0.106) 5.432 12.312 ( -25.993 -16.543 5.764) 31.345 12.962 ( -21.261 -27.168 -0.407) 34.501 15.072 ( 11.714 22.812 -13.644) 29.048 15.344 ( 5.214 13.689 1.572) 14.732 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( 14.792 7.939 -11.736) 20.483 2.260 ( 14.763 2.873 4.437) 15.680 2.561 ( 2.840 -0.260 -2.395) 3.724 2.701 ( 2.888 4.313 0.758) 5.246 2.980 ( 7.351 1.342 -0.177) 7.475 3.227 ( 8.700 6.109 0.752) 10.657 3.366 ( -6.060 4.438 1.325) 7.628 3.708 ( 0.567 2.971 0.721) 3.109 3.944 ( -3.662 6.840 -0.375) 7.768 4.176 ( -10.238 2.630 -2.093) 10.776 5.287 ( 17.829 -0.464 4.324) 18.352 5.528 ( 7.881 5.969 2.008) 10.088 10.532 ( 13.824 -26.712 0.339) 30.079 10.684 ( 4.869 -8.630 0.010) 9.909 11.774 ( -25.087 -14.356 2.866) 29.046 12.497 ( -23.703 -31.856 -0.300) 39.708 15.256 ( 6.564 25.405 -8.107) 27.464 15.425 ( 2.550 18.114 0.180) 18.293 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.42 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( 7.140 2.392 -5.593) 9.380 2.393 ( -1.566 -1.815 4.536) 5.131 2.734 ( 13.082 5.134 -4.537) 14.767 2.831 ( 8.645 4.112 -0.219) 9.576 3.131 ( 5.054 2.806 -1.133) 5.891 3.231 ( -5.749 3.901 0.969) 7.015 3.359 ( 4.428 6.969 -3.417) 8.936 3.684 ( -4.181 9.035 2.949) 10.383 3.862 ( -3.104 2.976 0.345) 4.314 3.978 ( -7.539 0.561 -0.602) 7.584 5.584 ( 10.543 -0.001 3.648) 11.156 5.673 ( 5.257 3.649 2.391) 6.831 10.718 ( 7.937 -11.869 -0.280) 14.282 10.993 ( 21.162 -30.512 0.088) 37.132 11.300 ( -20.320 -12.784 0.934) 24.025 11.989 ( -25.128 -34.481 -0.231) 42.667 15.361 ( 3.880 25.990 -4.640) 26.685 15.449 ( -0.164 21.743 -1.077) 21.770 ======================= Grid point 201 (46/112) ======================= q-point: (-0.50 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.315 ( -4.908 -0.305 0.442) 4.937 2.315 ( 4.908 -0.305 0.442) 4.937 2.937 ( -3.471 2.891 -2.452) 5.140 2.937 ( 3.471 2.891 -2.452) 5.140 3.148 ( -3.147 4.822 -2.384) 6.232 3.148 ( 3.147 4.822 -2.384) 6.232 3.511 ( -10.110 9.698 -0.348) 14.014 3.511 ( 10.110 9.698 -0.348) 14.014 3.872 ( -3.262 0.694 1.812) 3.795 3.872 ( 3.262 0.694 1.812) 3.795 5.713 ( -1.913 1.318 2.973) 3.774 5.713 ( 1.913 1.318 2.973) 3.774 10.942 ( -14.023 -11.488 -0.073) 18.128 10.942 ( 14.023 -11.488 -0.073) 18.128 11.473 ( -24.468 -34.690 -0.077) 42.451 11.473 ( 24.468 -34.690 -0.077) 42.451 15.424 ( -2.197 24.585 -2.533) 24.813 15.424 ( 2.197 24.585 -2.533) 24.813 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( 14.608 14.608 -10.461) 23.157 2.108 ( 11.312 11.312 3.828) 16.450 2.523 ( 1.054 1.054 -2.314) 2.753 2.736 ( 5.185 5.185 -3.305) 8.043 2.901 ( 1.319 1.319 3.772) 4.208 3.191 ( 8.948 8.948 2.801) 12.961 3.503 ( -1.588 -1.588 1.834) 2.899 3.697 ( 2.536 2.536 0.119) 3.589 4.066 ( 0.169 0.169 -6.760) 6.764 4.402 ( -4.358 -4.358 7.094) 9.397 5.010 ( 13.774 13.774 0.217) 19.480 5.519 ( 7.171 7.171 1.821) 10.304 10.023 ( -4.778 -4.778 0.977) 6.827 10.581 ( -3.989 -3.989 0.006) 5.641 11.899 ( -22.565 -22.565 4.045) 32.167 12.397 ( -27.187 -27.187 -0.407) 38.450 15.466 ( 15.158 15.158 -9.358) 23.390 15.594 ( 10.270 10.270 0.052) 14.524 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.33 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.146 ( 7.776 7.361 -4.692) 11.690 2.324 ( 7.789 3.329 3.576) 9.194 2.623 ( 9.271 6.702 -4.623) 12.339 2.830 ( 3.674 8.145 0.740) 8.966 2.994 ( 8.892 0.352 1.312) 8.995 3.341 ( 3.375 3.974 -1.617) 5.459 3.456 ( -1.073 4.611 3.601) 5.948 3.752 ( 2.486 1.751 0.074) 3.041 4.029 ( -3.219 1.144 -4.166) 5.387 4.232 ( -10.703 1.159 4.210) 11.559 5.340 ( 15.961 6.233 1.124) 17.172 5.666 ( 6.531 6.997 1.973) 9.773 10.055 ( 7.182 -17.330 0.404) 18.763 10.532 ( -0.286 -6.907 0.002) 6.913 11.420 ( -22.854 -19.491 2.246) 30.120 11.839 ( -26.817 -31.076 -0.251) 41.048 15.708 ( 8.616 17.825 -6.126) 20.725 15.765 ( 6.315 14.549 -1.072) 15.896 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.42 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( 3.995 3.241 0.296) 5.153 2.386 ( -0.926 1.183 3.980) 4.255 2.861 ( 10.963 6.831 -4.695) 13.744 2.940 ( 7.108 6.483 -0.330) 9.626 3.194 ( 7.443 3.533 -0.125) 8.240 3.300 ( -3.808 2.704 0.334) 4.682 3.509 ( 4.896 7.035 -1.954) 8.791 3.802 ( 2.304 2.756 1.847) 4.039 3.940 ( -6.489 3.040 0.702) 7.200 3.999 ( -9.884 1.512 -0.339) 10.005 5.621 ( 10.623 3.874 1.779) 11.446 5.768 ( 2.894 5.330 2.126) 6.427 10.293 ( 15.108 -24.196 -0.075) 28.526 10.588 ( 6.283 -12.212 0.127) 13.734 10.984 ( -18.904 -17.514 1.024) 25.791 11.295 ( -25.334 -31.622 -0.161) 40.518 15.835 ( 3.981 19.244 -4.182) 20.092 15.858 ( 2.721 17.535 -1.929) 17.849 ======================= Grid point 214 (50/112) ======================= q-point: (-0.50 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.333 ( -3.426 2.034 2.898) 4.927 2.333 ( 3.426 2.034 2.898) 4.927 3.014 ( -3.132 4.336 -1.738) 5.624 3.014 ( 3.132 4.336 -1.738) 5.624 3.252 ( -2.597 5.316 -1.917) 6.219 3.252 ( 2.597 5.316 -1.917) 6.219 3.690 ( -11.779 6.921 -0.029) 13.661 3.690 ( 11.779 6.921 -0.029) 13.661 3.886 ( -3.467 0.661 0.911) 3.645 3.886 ( 3.467 0.661 0.911) 3.645 5.767 ( -3.405 3.896 2.075) 5.575 5.767 ( 3.405 3.896 2.075) 5.575 10.630 ( -16.264 -19.858 0.119) 25.668 10.630 ( 16.264 -19.858 0.119) 25.668 10.830 ( -18.012 -24.774 0.092) 30.629 10.830 ( 18.012 -24.774 0.092) 30.629 15.881 ( -0.507 19.141 -2.900) 19.366 15.881 ( 0.507 19.141 -2.900) 19.366 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.256 ( 3.635 3.635 1.940) 5.494 2.401 ( 3.431 3.431 2.291) 5.366 2.816 ( 10.466 10.466 -6.223) 16.056 2.979 ( 4.037 4.037 3.928) 6.930 3.074 ( 10.136 10.136 -0.878) 14.361 3.371 ( -0.670 -0.670 -1.594) 1.854 3.556 ( 4.516 4.516 3.176) 7.132 3.787 ( 1.757 1.757 -0.610) 2.558 4.017 ( -1.831 -1.831 -3.723) 4.535 4.180 ( -5.984 -5.984 4.405) 9.541 5.529 ( 10.832 10.832 0.146) 15.319 5.800 ( 5.563 5.563 1.977) 8.112 9.838 ( -3.582 -3.582 0.064) 5.066 10.408 ( -4.618 -4.618 0.110) 6.532 10.999 ( -20.312 -20.312 1.666) 28.774 11.228 ( -27.858 -27.858 -0.171) 39.398 15.993 ( 10.183 10.183 -2.624) 14.638 16.022 ( 9.960 9.960 -4.065) 14.660 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.42 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.324 ( 3.305 3.340 3.845) 6.071 2.433 ( -0.509 2.817 2.829) 4.024 2.984 ( 6.032 4.610 -0.191) 7.594 3.097 ( 5.747 7.748 -0.881) 9.687 3.293 ( 7.713 6.381 -0.911) 10.051 3.351 ( 0.971 2.771 -0.647) 3.007 3.635 ( 3.954 4.990 -0.508) 6.387 3.831 ( 2.661 0.524 0.048) 2.713 3.962 ( -3.629 -0.305 -0.421) 3.666 4.011 ( -9.552 -1.289 1.415) 9.742 5.739 ( 8.673 6.993 0.587) 11.157 5.880 ( 1.882 5.072 1.762) 5.690 9.898 ( 9.014 -12.962 -0.157) 15.789 10.358 ( 0.219 -10.071 0.303) 10.078 10.600 ( -19.200 -18.626 0.979) 26.768 10.709 ( -20.435 -24.901 0.022) 32.213 16.148 ( 5.103 11.648 -2.373) 12.936 16.169 ( 4.338 11.961 -4.106) 13.370 ======================= Grid point 227 (53/112) ======================= q-point: (-0.50 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.392 ( -3.006 3.380 3.720) 5.856 2.392 ( 3.006 3.380 3.720) 5.856 3.098 ( -4.479 3.297 0.945) 5.641 3.098 ( 4.479 3.297 0.945) 5.641 3.378 ( -2.501 6.977 -2.422) 7.798 3.378 ( 2.501 6.977 -2.422) 7.798 3.783 ( -10.146 2.183 -0.253) 10.381 3.783 ( 10.146 2.183 -0.253) 10.381 3.898 ( -3.411 0.403 0.575) 3.482 3.898 ( 3.411 0.403 0.575) 3.482 5.866 ( -3.405 5.319 1.250) 6.438 5.866 ( 3.405 5.319 1.250) 6.438 10.189 ( -18.339 -19.040 -0.010) 26.436 10.189 ( 18.339 -19.040 -0.010) 26.436 10.435 ( -7.638 -16.112 0.497) 17.838 10.435 ( 7.638 -16.112 0.497) 17.838 16.207 ( -0.553 12.405 -3.218) 12.828 16.207 ( 0.553 12.405 -3.218) 12.828 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.42 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 3.500 3.500 4.223) 6.507 2.475 ( 0.776 0.776 2.617) 2.837 3.064 ( 3.660 3.660 2.913) 5.939 3.186 ( 0.186 0.186 1.946) 1.963 3.439 ( 6.204 6.204 -3.112) 9.309 3.453 ( 7.129 7.129 -1.192) 10.153 3.715 ( 3.083 3.083 -0.281) 4.369 3.841 ( 0.864 0.864 -0.698) 1.407 3.931 ( -3.597 -3.597 1.978) 5.457 3.948 ( -3.465 -3.465 -1.228) 5.051 5.880 ( 5.957 5.957 0.388) 8.433 5.961 ( 2.326 2.326 1.271) 3.526 9.771 ( 0.563 0.563 -0.225) 0.827 10.188 ( -5.832 -5.832 0.554) 8.266 10.235 ( -18.371 -18.371 -0.291) 25.982 10.290 ( -12.935 -12.935 1.234) 18.335 16.329 ( 5.952 5.952 -2.816) 8.875 16.346 ( 5.354 5.354 -3.951) 8.541 ======================= Grid point 240 (55/112) ======================= q-point: (-0.50 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( -2.215 2.698 3.343) 4.833 2.459 ( 2.215 2.698 3.343) 4.833 3.141 ( -3.564 1.024 3.304) 4.966 3.141 ( 3.564 1.024 3.304) 4.967 3.528 ( -1.138 6.684 -2.299) 7.159 3.528 ( 1.138 6.684 -2.299) 7.159 3.803 ( -5.774 0.489 -0.330) 5.804 3.803 ( 5.774 0.489 -0.330) 5.804 3.891 ( -2.392 -1.362 -0.047) 2.753 3.891 ( 2.392 -1.362 -0.047) 2.753 5.965 ( -2.003 3.755 0.741) 4.320 5.965 ( 2.003 3.755 0.741) 4.320 9.907 ( -12.039 -7.998 -0.202) 14.455 9.907 ( 12.039 -7.998 -0.202) 14.455 10.143 ( -2.008 -11.487 0.860) 11.693 10.143 ( 2.008 -11.487 0.860) 11.693 16.396 ( -0.469 5.980 -3.439) 6.914 16.396 ( 0.469 5.980 -3.439) 6.914 ======================= Grid point 259 (56/112) ======================= q-point: (-0.50 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.489 ( 0.000 0.000 2.972) 2.972 2.489 ( 0.000 0.000 2.972) 2.972 3.150 ( 0.000 0.000 4.171) 4.171 3.150 ( 0.000 0.000 4.171) 4.171 3.607 ( 0.000 0.000 -1.787) 1.787 3.607 ( 0.000 0.000 -1.787) 1.787 3.818 ( 0.000 0.000 -0.336) 0.336 3.818 ( 0.000 0.000 -0.336) 0.336 3.859 ( -0.000 -0.000 -0.607) 0.607 3.859 ( 0.000 0.000 -0.607) 0.607 6.006 ( 0.000 0.000 0.578) 0.578 6.006 ( 0.000 0.000 0.578) 0.578 9.835 ( 0.000 0.000 -0.479) 0.479 9.835 ( 0.000 0.000 -0.479) 0.479 10.009 ( 0.000 0.000 1.195) 1.195 10.009 ( 0.000 0.000 1.195) 1.195 16.457 ( 0.000 0.000 -3.519) 3.519 16.457 ( 0.000 0.000 -3.519) 3.519 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 0.000 0.000 17.208) 17.208 0.858 ( 0.000 0.000 18.905) 18.905 0.858 ( -0.000 -0.000 18.905) 18.905 2.360 ( -0.000 -0.000 -11.401) 11.401 2.360 ( 0.000 0.000 -11.401) 11.401 3.380 ( -0.000 0.000 -12.595) 12.595 3.485 ( -0.000 0.000 6.831) 6.831 3.485 ( 0.000 0.000 6.831) 6.831 3.857 ( 0.000 0.000 -2.844) 2.844 3.857 ( -0.000 -0.000 -2.844) 2.844 4.363 ( -0.000 0.000 3.768) 3.768 5.674 ( 0.000 0.000 2.174) 2.174 10.433 ( -0.000 0.000 0.384) 0.384 10.433 ( -0.000 0.000 0.384) 0.384 10.889 ( -0.000 0.000 -0.064) 0.064 14.200 ( 0.000 0.000 -0.289) 0.289 14.200 ( 0.000 0.000 -0.289) 0.289 16.136 ( -0.000 -0.000 0.102) 0.102 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( -7.222 0.000 14.092) 15.834 1.058 ( 17.108 0.000 15.724) 23.236 1.369 ( 30.368 0.000 9.360) 31.778 2.393 ( 3.137 0.000 -11.345) 11.771 2.468 ( 7.838 0.000 -12.554) 14.800 3.133 ( -12.953 0.000 -1.302) 13.018 3.474 ( -1.009 0.000 6.517) 6.595 3.590 ( 3.842 0.000 1.716) 4.207 3.836 ( -2.061 0.000 -2.611) 3.327 3.903 ( 3.570 0.000 -2.987) 4.655 4.436 ( 8.503 0.000 7.297) 11.205 5.560 ( -7.909 0.000 1.330) 8.020 10.509 ( 7.282 0.000 0.314) 7.288 10.871 ( -1.069 0.000 -0.198) 1.087 11.392 ( 69.848 0.000 -20.353) 72.753 14.142 ( -6.572 0.000 -0.529) 6.593 14.148 ( -4.979 0.000 -0.289) 4.988 15.748 ( -30.880 0.000 5.787) 31.418 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 11.870 0.000 -9.872) 15.439 1.473 ( 21.561 0.000 11.891) 24.622 2.004 ( 28.571 0.000 0.820) 28.583 2.486 ( 5.822 0.000 -11.045) 12.486 2.582 ( 2.915 0.000 -6.451) 7.079 2.977 ( -2.388 0.000 3.009) 3.841 3.442 ( -2.179 0.000 5.577) 5.987 3.663 ( 4.076 0.000 0.755) 4.146 3.772 ( -4.030 0.000 -1.932) 4.469 3.969 ( 2.410 0.000 -4.619) 5.210 4.724 ( 18.260 0.000 9.103) 20.403 5.412 ( -5.855 0.000 0.465) 5.874 10.729 ( 13.925 0.000 0.138) 13.926 10.837 ( -1.848 0.000 0.181) 1.857 12.631 ( 41.280 0.000 -14.415) 43.724 13.885 ( -16.121 0.000 -6.364) 17.331 13.995 ( -9.843 0.000 -0.293) 9.848 15.178 ( -19.392 0.000 5.226) 20.084 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 21.130 0.000 -20.186) 29.223 1.911 ( 20.341 0.000 9.313) 22.371 2.427 ( 10.158 0.000 -8.486) 13.236 2.628 ( 7.687 0.000 -10.143) 12.726 2.691 ( 8.890 0.000 5.340) 10.370 2.963 ( 0.661 0.000 5.258) 5.299 3.382 ( -3.638 0.000 4.073) 5.461 3.671 ( -5.771 0.000 -0.897) 5.840 3.760 ( 4.590 0.000 0.091) 4.591 4.003 ( 1.007 0.000 -7.664) 7.730 5.132 ( 19.902 0.000 8.771) 21.749 5.348 ( 0.605 0.000 2.012) 2.101 10.806 ( -0.797 0.000 0.257) 0.838 11.075 ( 19.287 0.000 -0.072) 19.287 12.773 ( -23.578 0.000 9.895) 25.571 13.743 ( -14.438 0.000 -0.305) 14.441 13.869 ( 15.570 0.000 -21.047) 26.181 14.940 ( -6.311 0.000 1.547) 6.497 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 22.673 0.000 -19.625) 29.987 2.303 ( 17.396 0.000 6.891) 18.711 2.555 ( 4.905 0.000 -4.210) 6.464 2.744 ( -3.949 0.000 6.092) 7.260 2.796 ( 8.318 0.000 -8.227) 11.699 3.054 ( 5.534 0.000 -1.393) 5.707 3.290 ( -5.298 0.000 2.357) 5.799 3.537 ( -7.078 0.000 0.153) 7.079 3.822 ( 1.525 0.000 1.464) 2.114 4.011 ( -0.396 0.000 -5.454) 5.468 5.449 ( 9.216 0.000 2.706) 9.605 5.509 ( 15.129 0.000 7.887) 17.061 10.820 ( 2.506 0.000 -0.045) 2.506 11.514 ( 22.841 0.000 -0.245) 22.843 12.160 ( -30.540 0.000 5.128) 30.968 13.401 ( -18.536 0.000 -0.329) 18.539 14.192 ( 13.189 0.000 -11.428) 17.451 14.835 ( -4.829 0.000 -0.201) 4.833 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.42 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.880 ( 20.503 0.000 -14.127) 24.899 2.530 ( -9.656 0.000 0.266) 9.660 2.628 ( 14.057 0.000 4.077) 14.636 2.745 ( 6.971 0.000 -0.619) 6.999 2.947 ( 4.558 0.000 -4.769) 6.597 3.072 ( -4.092 0.000 -7.443) 8.494 3.178 ( -3.990 0.000 0.916) 4.094 3.382 ( -7.741 0.000 0.340) 7.749 3.857 ( 2.450 0.000 3.016) 3.886 3.983 ( -2.291 0.000 0.274) 2.307 5.659 ( 9.622 0.000 3.387) 10.201 5.745 ( 7.114 0.000 6.172) 9.418 10.927 ( 8.268 0.000 -0.504) 8.283 11.589 ( -24.116 0.000 1.175) 24.145 12.005 ( 24.347 0.000 -0.344) 24.350 12.982 ( -21.821 0.000 -0.358) 21.824 14.415 ( 8.965 0.000 -5.390) 10.460 14.722 ( -6.202 0.000 -1.259) 6.328 ======================= Grid point 344 (63/112) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.259 ( -15.905 0.000 -5.782) 16.924 2.259 ( 15.905 0.000 -5.782) 16.924 2.878 ( -9.604 0.000 0.940) 9.650 2.878 ( 9.604 0.000 0.940) 9.650 2.923 ( -9.061 0.000 -5.632) 10.669 2.923 ( 9.061 0.000 -5.632) 10.669 3.226 ( -6.880 0.000 -0.754) 6.921 3.226 ( 6.880 0.000 -0.754) 6.921 3.921 ( -3.396 0.000 3.016) 4.542 3.921 ( 3.396 0.000 3.016) 4.542 5.793 ( -2.483 0.000 4.576) 5.206 5.793 ( 2.483 0.000 4.576) 5.206 11.175 ( -15.913 0.000 -0.417) 15.918 11.175 ( 15.913 0.000 -0.417) 15.918 12.507 ( -23.898 0.000 -0.373) 23.901 12.507 ( 23.898 0.000 -0.373) 23.901 14.581 ( -7.390 0.000 -2.580) 7.827 14.581 ( 7.390 0.000 -2.580) 7.827 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( -0.334 -0.334 4.518) 4.543 1.124 ( 11.332 11.332 13.618) 21.030 1.688 ( 23.317 23.317 6.928) 33.694 2.386 ( 1.225 1.225 -10.577) 10.718 2.561 ( 5.330 5.330 -12.196) 14.338 3.035 ( -5.198 -5.198 1.957) 7.608 3.539 ( 2.006 2.006 5.052) 5.794 3.574 ( 0.569 0.569 1.279) 1.511 3.816 ( -1.186 -1.186 -3.544) 3.921 4.005 ( 7.422 7.422 -1.569) 10.613 4.465 ( 4.364 4.364 8.044) 10.139 5.499 ( -4.928 -4.928 0.724) 7.006 10.370 ( -2.703 -2.703 0.779) 3.901 10.864 ( -1.516 -1.516 0.252) 2.158 12.133 ( 51.673 51.673 -22.453) 76.447 13.991 ( -10.085 -10.085 -0.489) 14.270 14.156 ( -4.606 -4.606 -1.342) 6.650 15.504 ( -18.848 -18.848 6.275) 27.384 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.17 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 13.956 6.970 -13.382) 20.553 1.484 ( 21.035 3.716 10.490) 23.797 2.170 ( 20.613 12.553 -0.988) 24.154 2.451 ( 4.893 -1.298 -9.589) 10.843 2.629 ( 2.687 2.766 -3.214) 5.020 3.003 ( 1.174 3.009 3.479) 4.747 3.504 ( -2.950 4.681 3.406) 6.497 3.647 ( 4.137 -1.551 1.009) 4.532 3.790 ( -1.217 1.576 -4.013) 4.480 4.107 ( 1.496 13.202 -2.043) 13.443 4.687 ( 16.913 -3.460 8.204) 19.113 5.396 ( -4.206 -1.273 0.790) 4.465 10.461 ( 10.379 -16.957 0.649) 19.892 10.819 ( -2.479 -2.426 0.396) 3.491 12.972 ( 18.032 19.592 -2.061) 26.707 13.741 ( -12.050 -13.595 -2.606) 18.352 13.991 ( -5.356 3.428 -12.921) 14.401 15.190 ( -9.094 1.864 3.354) 9.870 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.25 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 21.192 8.084 -19.373) 29.828 1.925 ( 20.723 2.061 8.621) 22.539 2.438 ( 6.212 0.632 -7.671) 9.891 2.577 ( 6.467 -2.647 -7.616) 10.336 2.769 ( 9.464 5.971 4.090) 11.914 3.031 ( 1.873 5.498 5.312) 7.871 3.428 ( -4.486 3.688 2.717) 6.411 3.690 ( -1.241 0.495 0.476) 1.419 3.801 ( 2.930 4.253 -2.148) 5.593 4.089 ( -2.568 9.017 -5.635) 10.939 5.089 ( 20.159 -4.289 7.855) 22.056 5.363 ( 1.807 1.740 2.101) 3.272 10.750 ( 11.986 -15.876 0.036) 19.892 10.784 ( 4.357 -11.591 0.572) 12.396 12.723 ( -29.304 -7.107 10.047) 31.784 13.477 ( -15.873 -21.521 -0.189) 26.743 14.188 ( 17.621 25.850 -20.101) 37.186 15.092 ( -2.229 12.234 1.041) 12.479 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.33 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 21.891 7.173 -17.922) 29.186 2.318 ( 17.011 1.432 6.463) 18.253 2.539 ( 4.050 -1.455 -3.583) 5.599 2.680 ( 2.488 -2.037 -0.549) 3.262 2.893 ( 4.456 5.405 -1.002) 7.077 3.109 ( 3.745 5.044 -1.225) 6.401 3.319 ( -5.917 2.566 1.853) 6.711 3.629 ( -4.245 7.229 1.404) 8.500 3.845 ( 0.527 2.684 1.116) 2.954 4.026 ( -2.889 1.865 -5.559) 6.536 5.468 ( 14.886 -3.368 6.991) 16.787 5.481 ( 9.841 2.809 2.767) 10.602 10.775 ( 2.059 -4.280 -0.056) 4.750 11.177 ( 21.945 -27.559 0.052) 35.229 12.082 ( -30.131 -7.745 4.677) 31.460 13.100 ( -20.238 -25.230 -0.311) 32.346 14.504 ( 12.310 25.573 -10.910) 30.407 15.048 ( -2.630 17.020 -0.221) 17.224 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.42 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 18.976 4.850 -11.957) 22.948 2.506 ( -7.628 -1.730 1.420) 7.949 2.633 ( 13.301 0.472 1.559) 13.401 2.762 ( 6.902 1.785 -0.396) 7.140 3.009 ( 4.124 4.790 -3.289) 7.125 3.105 ( -4.616 4.053 -6.301) 8.800 3.211 ( -2.174 2.827 0.566) 3.610 3.500 ( -8.327 10.285 0.656) 13.250 3.859 ( 1.850 0.250 2.541) 3.153 3.975 ( -2.406 -0.620 -0.086) 2.486 5.674 ( 8.590 1.438 3.437) 9.363 5.721 ( 7.850 -2.121 5.523) 9.829 10.874 ( 7.942 -5.050 -0.455) 9.423 11.518 ( -22.399 -7.157 1.194) 23.545 11.660 ( 22.836 -28.525 -0.194) 36.540 12.651 ( -22.998 -27.833 -0.352) 36.107 14.711 ( 8.199 24.276 -5.492) 26.205 14.973 ( -4.655 20.234 -1.300) 20.803 ======================= Grid point 357 (69/112) ======================= q-point: (-0.50 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( -14.129 1.585 -3.672) 14.684 2.274 ( 14.129 1.585 -3.672) 14.684 2.856 ( -4.455 -0.839 -2.835) 5.347 2.856 ( 4.455 -0.839 -2.835) 5.347 2.990 ( -1.224 5.136 -2.389) 5.795 2.990 ( 1.224 5.136 -2.389) 5.795 3.311 ( -8.992 7.680 -0.585) 11.840 3.311 ( 8.992 7.680 -0.585) 11.840 3.917 ( -3.179 -0.405 2.601) 4.127 3.917 ( 3.179 -0.405 2.601) 4.127 5.786 ( -1.487 -0.521 4.326) 4.603 5.786 ( 1.487 -0.521 4.326) 4.603 11.115 ( -15.548 -5.697 -0.319) 16.562 11.115 ( 15.548 -5.697 -0.319) 16.562 12.159 ( -24.307 -29.215 -0.279) 38.006 12.159 ( 24.307 -29.215 -0.279) 38.006 14.859 ( -6.324 22.619 -2.759) 23.648 14.859 ( 6.324 22.619 -2.759) 23.648 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 16.050 16.050 -17.004) 28.361 1.676 ( 14.328 14.328 8.893) 22.128 2.380 ( 5.725 5.725 -6.946) 10.668 2.463 ( 2.650 2.650 -8.831) 9.593 2.731 ( 8.278 8.278 4.845) 12.669 3.080 ( 3.459 3.459 5.791) 7.580 3.578 ( -0.641 -0.641 0.443) 1.009 3.620 ( 1.924 1.924 1.970) 3.359 3.834 ( 2.586 2.586 -6.748) 7.675 4.447 ( 13.098 13.098 0.113) 18.524 4.613 ( 1.392 1.392 6.795) 7.075 5.380 ( 0.309 0.309 1.598) 1.656 10.234 ( -3.809 -3.809 1.515) 5.596 10.750 ( -3.818 -3.818 0.333) 5.409 12.990 ( -17.607 -17.607 12.595) 27.904 13.370 ( -19.809 -19.809 -0.711) 28.023 14.308 ( 23.636 23.636 -24.125) 41.223 15.263 ( 4.768 4.768 1.318) 6.870 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.25 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 20.376 15.508 -16.828) 30.641 2.022 ( 17.674 7.422 7.725) 20.667 2.447 ( 2.674 0.409 -5.200) 5.862 2.557 ( 5.984 1.345 -7.100) 9.382 2.905 ( 6.198 6.129 3.542) 9.409 3.147 ( 3.807 5.205 6.340) 9.043 3.508 ( -4.615 3.694 1.423) 6.080 3.687 ( 2.813 -0.261 1.091) 3.029 3.889 ( 2.448 3.304 -6.146) 7.395 4.370 ( -9.960 15.896 0.531) 18.766 4.970 ( 21.618 -5.846 4.772) 22.897 5.432 ( 4.989 4.987 2.238) 7.401 10.293 ( 8.631 -18.501 1.251) 20.453 10.680 ( -2.466 -5.086 0.132) 5.654 12.455 ( -29.989 -18.281 8.195) 36.065 12.953 ( -21.057 -27.432 -0.363) 34.584 14.766 ( 18.737 27.058 -16.312) 36.733 15.361 ( 4.173 12.701 0.425) 13.376 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 19.458 13.311 -13.481) 27.158 2.358 ( 14.066 2.250 5.514) 15.275 2.512 ( 3.048 -0.479 -2.502) 3.972 2.693 ( 6.680 3.474 -1.786) 7.738 2.991 ( 4.354 3.854 1.690) 6.055 3.229 ( 3.006 5.428 -0.750) 6.250 3.394 ( -6.519 4.916 1.298) 8.267 3.735 ( 2.220 2.473 2.148) 3.957 3.923 ( 0.449 2.783 -1.881) 3.389 4.135 ( -11.968 9.404 -1.692) 15.315 5.382 ( 17.402 -3.824 4.749) 18.439 5.575 ( 8.140 5.875 2.525) 10.351 10.540 ( 12.714 -26.087 0.451) 29.024 10.684 ( 5.209 -8.931 0.045) 10.339 11.843 ( -28.079 -15.102 3.801) 32.108 12.490 ( -23.674 -31.856 -0.337) 39.691 15.072 ( 11.311 26.766 -9.739) 30.647 15.422 ( 1.503 17.650 -0.397) 17.719 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.42 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( 14.746 8.892 -6.278) 18.328 2.477 ( -3.848 -0.864 3.605) 5.343 2.657 ( 12.198 2.282 -2.668) 12.693 2.823 ( 5.750 4.287 -0.325) 7.180 3.102 ( 3.182 4.262 -1.664) 5.573 3.238 ( -8.060 6.367 -1.356) 10.360 3.290 ( 5.721 5.878 -2.150) 8.479 3.742 ( -6.031 10.885 2.531) 12.699 3.874 ( -2.383 1.845 0.948) 3.159 3.962 ( -3.121 -0.521 -1.031) 3.328 5.667 ( 9.865 -1.897 4.280) 10.919 5.729 ( 5.806 3.387 2.957) 7.343 10.712 ( 7.863 -11.760 -0.347) 14.151 10.996 ( 20.858 -30.246 0.208) 36.741 11.322 ( -21.937 -12.715 1.155) 25.381 11.984 ( -25.016 -34.402 -0.288) 42.537 15.254 ( 6.758 25.933 -5.661) 27.390 15.422 ( -1.474 21.363 -1.544) 21.469 ======================= Grid point 370 (74/112) ======================= q-point: (-0.50 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( -9.818 3.533 0.929) 10.476 2.328 ( 9.818 3.533 0.929) 10.476 2.867 ( -4.829 2.267 -4.480) 6.966 2.867 ( 4.829 2.267 -4.480) 6.966 3.107 ( -1.798 5.695 -1.494) 6.156 3.107 ( 1.798 5.695 -1.494) 6.156 3.506 ( -12.835 10.088 -0.204) 16.327 3.506 ( 12.835 10.088 -0.204) 16.327 3.908 ( -2.795 -0.352 1.655) 3.267 3.908 ( 2.795 -0.352 1.655) 3.267 5.782 ( -1.241 0.437 3.604) 3.837 5.782 ( 1.241 0.437 3.604) 3.837 10.941 ( -14.629 -11.196 -0.057) 18.422 10.941 ( 14.629 -11.196 -0.057) 18.422 11.471 ( -24.241 -34.554 -0.108) 42.209 11.471 ( 24.241 -34.554 -0.108) 42.209 15.364 ( -4.025 24.165 -3.177) 24.703 15.364 ( 4.025 24.165 -3.177) 24.703 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( 18.657 18.657 -13.146) 29.479 2.211 ( 9.950 9.950 6.483) 15.493 2.468 ( 2.080 2.080 -2.925) 4.148 2.645 ( 7.170 7.170 -5.811) 11.687 2.991 ( 2.320 2.320 4.957) 5.945 3.246 ( 4.316 4.316 2.554) 6.617 3.557 ( 0.394 0.394 3.656) 3.698 3.700 ( 1.895 1.895 0.095) 2.682 3.933 ( 1.149 1.149 -6.848) 7.038 4.528 ( -4.971 -4.971 5.497) 8.924 5.016 ( 13.693 13.693 0.275) 19.367 5.562 ( 7.255 7.255 2.288) 10.512 10.046 ( -5.247 -5.247 1.214) 7.520 10.581 ( -4.059 -4.059 0.009) 5.740 11.997 ( -24.991 -24.991 5.401) 35.753 12.387 ( -27.020 -27.020 -0.507) 38.216 15.246 ( 19.022 19.022 -11.827) 29.386 15.593 ( 9.468 9.468 -0.090) 13.390 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.33 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 15.454 15.474 -6.988) 22.958 2.402 ( 7.819 2.085 4.170) 9.103 2.543 ( 5.611 3.725 -3.299) 7.499 2.825 ( 8.417 9.144 -1.207) 12.487 3.047 ( 4.952 1.605 4.124) 6.641 3.309 ( 1.474 2.438 -1.763) 3.350 3.519 ( -3.744 6.507 2.551) 7.929 3.761 ( 3.697 0.451 1.062) 3.873 3.946 ( 0.270 0.140 -4.348) 4.358 4.306 ( -13.743 3.957 3.137) 14.642 5.367 ( 16.976 3.676 1.430) 17.429 5.712 ( 6.753 7.013 2.493) 10.050 10.064 ( 6.492 -17.603 0.506) 18.769 10.532 ( -0.213 -6.839 0.008) 6.842 11.473 ( -24.624 -20.237 2.890) 32.003 11.833 ( -26.691 -30.987 -0.307) 40.899 15.556 ( 11.347 19.621 -8.259) 24.124 15.747 ( 5.416 13.537 -0.844) 14.604 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.42 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( 8.594 9.095 1.106) 12.562 2.474 ( -0.738 0.611 4.541) 4.641 2.745 ( 12.719 6.639 -6.278) 15.661 2.944 ( 3.850 7.386 0.680) 8.357 3.187 ( 4.260 3.886 -0.622) 5.800 3.310 ( -2.400 1.993 0.692) 3.196 3.462 ( 2.969 8.793 -2.553) 9.626 3.841 ( 3.745 0.596 1.929) 4.255 3.941 ( -0.926 0.276 -0.931) 1.341 4.002 ( -15.205 5.719 0.927) 16.272 5.663 ( 11.108 2.015 2.197) 11.501 5.818 ( 2.952 4.984 2.651) 6.370 10.291 ( 14.802 -24.155 -0.084) 28.330 10.591 ( 6.461 -12.128 0.167) 13.743 11.008 ( -20.049 -17.396 1.288) 26.575 11.291 ( -25.201 -31.534 -0.199) 40.367 15.731 ( 5.943 19.721 -5.646) 21.357 15.818 ( 1.515 16.628 -2.029) 16.819 ======================= Grid point 383 (78/112) ======================= q-point: (-0.50 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( -5.047 3.946 4.558) 7.862 2.409 ( 5.047 3.946 4.558) 7.862 2.958 ( -5.030 6.553 -3.865) 9.120 2.958 ( 5.030 6.553 -3.865) 9.120 3.217 ( -2.747 4.965 -1.390) 5.842 3.217 ( 2.747 4.965 -1.390) 5.842 3.687 ( -14.666 6.678 -0.246) 16.116 3.687 ( 14.666 6.678 -0.246) 16.116 3.907 ( -2.518 0.341 1.083) 2.762 3.907 ( 2.518 0.341 1.083) 2.762 5.815 ( -3.603 2.878 2.564) 5.276 5.815 ( 3.603 2.878 2.564) 5.276 10.633 ( -17.086 -19.915 0.153) 26.241 10.633 ( 17.086 -19.915 0.153) 26.241 10.833 ( -17.622 -24.354 0.116) 30.061 10.833 ( 17.622 -24.354 0.116) 30.061 15.812 ( -2.057 18.743 -3.633) 19.202 15.812 ( 2.057 18.743 -3.633) 19.202 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( 9.367 9.367 2.320) 13.449 2.456 ( 3.106 3.106 3.002) 5.321 2.680 ( 10.035 10.035 -7.209) 15.918 3.052 ( 10.734 10.734 -1.216) 15.228 3.074 ( 2.894 2.894 5.794) 7.094 3.337 ( 0.351 0.351 -2.015) 2.075 3.621 ( 2.157 2.157 3.288) 4.485 3.772 ( 1.549 1.549 -0.811) 2.336 3.945 ( -0.149 -0.149 -3.759) 3.765 4.261 ( -7.336 -7.336 3.680) 11.008 5.532 ( 10.883 10.883 0.184) 15.392 5.846 ( 5.471 5.471 2.464) 8.120 9.840 ( -3.978 -3.978 0.079) 5.626 10.411 ( -4.445 -4.445 0.139) 6.288 11.038 ( -20.919 -20.919 2.103) 29.659 11.224 ( -27.811 -27.811 -0.214) 39.331 15.881 ( 12.005 12.005 -6.785) 18.284 15.976 ( 8.544 8.544 -1.630) 12.192 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.42 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( 3.867 5.269 5.827) 8.756 2.501 ( 0.676 1.870 3.760) 4.253 2.930 ( 12.269 10.433 -5.369) 16.976 3.112 ( 2.469 7.928 2.431) 8.652 3.273 ( 5.087 5.065 -1.082) 7.260 3.341 ( 1.657 1.345 -0.255) 2.149 3.623 ( 1.104 6.451 -0.662) 6.578 3.834 ( 3.321 -0.984 0.302) 3.477 3.935 ( -1.146 -0.665 -2.140) 2.517 4.055 ( -11.318 -0.989 2.660) 11.668 5.753 ( 9.409 6.253 0.744) 11.322 5.921 ( 1.462 4.579 2.184) 5.279 9.894 ( 8.949 -13.102 -0.197) 15.868 10.366 ( 0.474 -9.810 0.381) 9.828 10.622 ( -20.916 -19.292 1.044) 28.474 10.711 ( -19.309 -24.172 0.204) 30.938 16.063 ( 5.845 12.438 -5.396) 14.764 16.102 ( 3.718 10.783 -2.732) 11.729 ======================= Grid point 396 (81/112) ======================= q-point: (-0.50 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.484 ( -2.112 3.215 5.188) 6.459 2.484 ( 2.112 3.215 5.188) 6.459 3.114 ( -4.284 7.363 0.392) 8.528 3.114 ( 4.284 7.363 0.392) 8.528 3.322 ( -3.497 5.821 -2.812) 7.349 3.322 ( 3.497 5.821 -2.812) 7.349 3.772 ( -10.950 1.925 -0.809) 11.147 3.772 ( 10.950 1.925 -0.809) 11.147 3.916 ( -2.170 0.072 1.126) 2.446 3.916 ( 2.170 0.072 1.126) 2.446 5.896 ( -4.105 4.542 1.560) 6.317 5.896 ( 4.105 4.542 1.560) 6.317 10.188 ( -18.734 -19.207 -0.049) 26.830 10.188 ( 18.734 -19.207 -0.049) 26.830 10.447 ( -7.774 -15.692 0.655) 17.524 10.447 ( 7.774 -15.692 0.655) 17.524 16.131 ( -0.882 12.089 -4.033) 12.774 16.131 ( 0.882 12.089 -4.033) 12.774 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.42 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( 2.661 2.661 5.842) 6.949 2.537 ( 1.121 1.121 3.305) 3.666 3.122 ( 7.047 7.047 2.177) 10.202 3.230 ( 2.681 2.681 2.458) 4.519 3.371 ( 4.151 4.151 -3.308) 6.738 3.425 ( 6.603 6.603 -1.483) 9.456 3.715 ( 2.441 2.441 0.506) 3.489 3.824 ( 0.917 0.917 -0.964) 1.616 3.908 ( -2.279 -2.279 -2.496) 4.076 3.981 ( -5.222 -5.222 2.589) 7.826 5.889 ( 6.131 6.131 0.479) 8.683 5.990 ( 1.722 1.722 1.572) 2.898 9.765 ( 0.543 0.543 -0.301) 0.825 10.201 ( -5.545 -5.545 0.713) 7.874 10.228 ( -18.483 -18.483 -0.366) 26.141 10.319 ( -12.995 -12.995 1.535) 18.442 16.251 ( 5.954 5.954 -4.938) 9.762 16.266 ( 5.109 5.109 -3.548) 8.049 ======================= Grid point 409 (83/112) ======================= q-point: (-0.50 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.538 ( -0.990 1.945 4.305) 4.826 2.538 ( 0.990 1.945 4.305) 4.826 3.220 ( -2.828 2.815 4.378) 5.923 3.220 ( 2.828 2.815 4.378) 5.923 3.469 ( -3.157 7.542 -3.485) 8.887 3.469 ( 3.157 7.542 -3.485) 8.887 3.792 ( -5.642 0.617 -0.700) 5.718 3.792 ( 5.642 0.617 -0.700) 5.718 3.893 ( -2.888 -2.384 0.281) 3.755 3.893 ( 2.888 -2.384 0.281) 3.755 5.983 ( -2.555 3.375 0.916) 4.331 5.983 ( 2.555 3.375 0.916) 4.331 9.902 ( -12.031 -8.318 -0.308) 14.630 9.902 ( 12.031 -8.318 -0.308) 14.630 10.164 ( -2.403 -11.037 1.125) 11.351 10.164 ( 2.403 -11.037 1.125) 11.351 16.315 ( -0.304 5.801 -4.313) 7.235 16.315 ( 0.304 5.801 -4.313) 7.235 ======================= Grid point 428 (84/112) ======================= q-point: (-0.50 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.559 ( 0.000 0.000 3.772) 3.772 2.559 ( 0.000 0.000 3.772) 3.772 3.246 ( -0.000 -0.000 5.062) 5.062 3.246 ( 0.000 0.000 5.062) 5.062 3.565 ( 0.000 0.000 -2.286) 2.286 3.565 ( 0.000 0.000 -2.286) 2.286 3.810 ( 0.000 0.000 -0.414) 0.414 3.810 ( 0.000 0.000 -0.414) 0.414 3.844 ( -0.000 -0.000 -0.824) 0.824 3.844 ( 0.000 0.000 -0.824) 0.824 6.020 ( 0.000 0.000 0.706) 0.706 6.020 ( 0.000 0.000 0.706) 0.706 9.824 ( 0.000 0.000 -0.598) 0.598 9.824 ( 0.000 0.000 -0.598) 0.598 10.037 ( 0.000 0.000 1.487) 1.487 10.037 ( 0.000 0.000 1.487) 1.487 16.375 ( 0.000 0.000 -4.414) 4.414 16.375 ( 0.000 0.000 -4.414) 4.414 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -0.000 -0.000 7.094) 7.094 1.144 ( 0.000 0.000 8.942) 8.942 1.144 ( 0.000 0.000 8.942) 8.942 2.170 ( 0.000 0.000 -6.474) 6.474 2.170 ( 0.000 0.000 -6.474) 6.474 3.190 ( 0.000 0.000 -5.703) 5.703 3.597 ( 0.000 0.000 3.989) 3.989 3.597 ( -0.000 0.000 3.989) 3.989 3.799 ( -0.000 0.000 -2.522) 2.522 3.799 ( -0.000 -0.000 -2.522) 2.522 4.411 ( 0.000 0.000 1.215) 1.215 5.707 ( 0.000 0.000 0.948) 0.948 10.439 ( 0.000 -0.000 0.171) 0.171 10.439 ( 0.000 0.000 0.171) 0.171 10.888 ( 0.000 0.000 -0.029) 0.029 14.195 ( -0.000 0.000 -0.129) 0.129 14.195 ( 0.000 0.000 -0.129) 0.129 16.137 ( 0.000 0.000 0.045) 0.045 ======================= Grid point 508 (86/112) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -17.536 0.000 9.366) 19.881 1.310 ( 14.668 0.000 8.310) 16.858 1.454 ( 22.895 0.000 0.117) 22.895 2.201 ( 3.013 0.000 -6.645) 7.296 2.312 ( 11.203 0.000 -3.490) 11.734 3.081 ( -6.912 0.000 -2.416) 7.322 3.580 ( -1.649 0.000 3.662) 4.016 3.643 ( 2.690 0.000 2.581) 3.728 3.783 ( -1.536 0.000 -2.228) 2.707 3.845 ( 3.276 0.000 -2.387) 4.053 4.520 ( 10.804 0.000 1.894) 10.969 5.583 ( -9.105 0.000 0.764) 9.137 10.513 ( 7.185 0.000 0.140) 7.186 10.866 ( -0.051 0.000 -0.183) 0.190 11.177 ( 58.592 0.000 -4.403) 58.757 14.135 ( -7.048 0.000 -0.206) 7.051 14.144 ( -4.980 0.000 -0.129) 4.982 15.807 ( -27.970 0.000 1.179) 27.995 ======================= Grid point 509 (87/112) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( -9.272 0.000 -2.499) 9.603 1.683 ( 19.995 0.000 7.723) 21.434 1.949 ( 22.011 0.000 -3.498) 22.287 2.292 ( 5.736 0.000 -7.201) 9.207 2.553 ( 11.335 0.000 0.975) 11.376 3.010 ( 0.538 0.000 0.545) 0.766 3.528 ( -3.365 0.000 2.793) 4.373 3.687 ( 2.066 0.000 1.286) 2.434 3.735 ( -3.094 0.000 -1.465) 3.423 3.891 ( 0.936 0.000 -2.718) 2.875 4.843 ( 19.234 0.000 3.060) 19.476 5.419 ( -5.769 0.000 0.232) 5.774 10.731 ( 13.774 0.000 0.061) 13.775 10.839 ( -1.672 0.000 0.068) 1.673 12.447 ( 56.091 0.000 -4.600) 56.279 13.811 ( -25.993 0.000 -1.738) 26.051 13.990 ( -9.848 0.000 -0.130) 9.849 15.234 ( -21.751 0.000 1.178) 21.783 ======================= Grid point 510 (88/112) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 19.663 0.000 -12.363) 23.227 2.095 ( 19.221 0.000 8.126) 20.868 2.299 ( 12.120 0.000 -3.720) 12.678 2.436 ( 8.106 0.000 -8.258) 11.572 2.767 ( 8.717 0.000 2.088) 8.964 3.045 ( 0.455 0.000 2.526) 2.567 3.441 ( -5.079 0.000 1.705) 5.357 3.655 ( -4.722 0.000 -0.562) 4.755 3.761 ( 5.477 0.000 -0.005) 5.477 3.894 ( -0.140 0.000 -3.110) 3.113 5.257 ( 19.470 0.000 3.630) 19.806 5.372 ( 1.778 0.000 0.364) 1.815 10.810 ( -0.874 0.000 0.107) 0.881 11.074 ( 19.140 0.000 -0.032) 19.141 12.998 ( -30.634 0.000 11.374) 32.677 13.494 ( 26.865 0.000 -15.404) 30.968 13.738 ( -14.451 0.000 -0.136) 14.452 14.954 ( -7.726 0.000 0.209) 7.728 ======================= Grid point 511 (89/112) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 26.476 0.000 -9.678) 28.189 2.454 ( 15.023 0.000 8.422) 17.223 2.491 ( 7.118 0.000 -1.900) 7.367 2.629 ( 10.600 0.000 -8.789) 13.770 2.862 ( -1.557 0.000 5.721) 5.929 2.991 ( -3.743 0.000 -4.516) 5.865 3.321 ( -6.427 0.000 0.812) 6.478 3.539 ( -6.470 0.000 0.072) 6.470 3.862 ( 2.587 0.000 2.517) 3.609 3.925 ( 3.755 0.000 -3.515) 5.144 5.489 ( 9.515 0.000 1.181) 9.588 5.619 ( 14.424 0.000 3.013) 14.736 10.819 ( 2.174 0.000 -0.023) 2.174 11.511 ( 22.741 0.000 -0.109) 22.741 12.246 ( -35.155 0.000 2.837) 35.270 13.396 ( -18.557 0.000 -0.147) 18.557 14.016 ( 19.732 0.000 -5.340) 20.442 14.829 ( -5.557 0.000 -0.276) 5.564 ======================= Grid point 512 (90/112) ======================= q-point: ( 0.42 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 25.913 0.000 -6.251) 26.656 2.527 ( -9.064 0.000 -0.275) 9.068 2.713 ( 10.457 0.000 4.035) 11.208 2.759 ( -0.324 0.000 1.755) 1.785 2.854 ( 9.489 0.000 -4.232) 10.390 2.937 ( -3.216 0.000 -5.245) 6.152 3.190 ( -5.161 0.000 0.314) 5.171 3.387 ( -8.183 0.000 0.134) 8.184 3.910 ( 2.620 0.000 1.897) 3.235 3.980 ( 0.810 0.000 -0.410) 0.908 5.710 ( 10.278 0.000 1.475) 10.383 5.835 ( 6.030 0.000 2.543) 6.545 10.919 ( 8.030 0.000 -0.221) 8.033 11.608 ( -26.182 0.000 0.623) 26.189 12.000 ( 24.303 0.000 -0.153) 24.304 12.977 ( -21.840 0.000 -0.160) 21.841 14.333 ( 11.966 0.000 -2.406) 12.205 14.702 ( -6.879 0.000 -0.622) 6.907 ======================= Grid point 513 (91/112) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.170 ( -21.957 0.000 -2.715) 22.124 2.170 ( 21.957 0.000 -2.715) 22.124 2.844 ( -5.351 0.000 -2.165) 5.772 2.844 ( 5.351 0.000 -2.165) 5.772 2.892 ( -6.019 0.000 0.449) 6.036 2.892 ( 6.019 0.000 0.449) 6.036 3.214 ( -7.490 0.000 -0.367) 7.499 3.214 ( 7.490 0.000 -0.367) 7.499 3.963 ( -2.097 0.000 1.112) 2.374 3.963 ( 2.097 0.000 1.112) 2.374 5.861 ( -3.465 0.000 1.964) 3.982 5.861 ( 3.465 0.000 1.964) 3.982 11.169 ( -16.432 0.000 -0.165) 16.432 11.169 ( 16.432 0.000 -0.165) 16.432 12.502 ( -23.896 0.000 -0.166) 23.897 12.502 ( 23.896 0.000 -0.166) 23.897 14.542 ( -8.689 0.000 -1.161) 8.766 14.542 ( 8.689 0.000 -1.161) 8.766 ======================= Grid point 521 (92/112) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( -12.863 -12.863 5.383) 18.971 1.345 ( 9.160 9.160 7.319) 14.879 1.735 ( 19.017 19.017 -0.777) 26.906 2.208 ( 1.718 1.718 -6.116) 6.581 2.432 ( 9.292 9.292 -1.948) 13.284 3.037 ( -2.217 -2.217 -0.747) 3.223 3.614 ( 0.619 0.619 2.211) 2.378 3.620 ( -0.270 -0.270 2.794) 2.820 3.745 ( -1.574 -1.574 -3.285) 3.968 3.978 ( 8.501 8.501 -0.902) 12.056 4.561 ( 5.209 5.209 2.253) 7.704 5.514 ( -5.537 -5.537 0.515) 7.847 10.381 ( -2.436 -2.436 0.341) 3.461 10.868 ( -1.365 -1.365 0.118) 1.934 11.872 ( 52.205 52.205 -5.963) 74.070 13.984 ( -10.202 -10.202 -0.218) 14.429 14.141 ( -6.214 -6.214 -0.360) 8.795 15.571 ( -19.158 -19.158 1.384) 27.128 ======================= Grid point 522 (93/112) ======================= q-point: ( 0.17 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( -0.080 0.710 -6.237) 6.278 1.665 ( 19.802 2.380 6.441) 20.958 2.100 ( 14.563 9.948 -3.192) 17.923 2.280 ( 5.107 -0.331 -6.453) 8.236 2.638 ( 10.071 7.009 1.669) 12.383 3.054 ( 3.761 4.627 1.361) 6.116 3.556 ( -3.676 2.154 1.790) 4.622 3.668 ( 2.748 -1.527 0.940) 3.281 3.720 ( -0.933 -0.486 -2.660) 2.860 4.078 ( 0.112 16.003 -0.855) 16.026 4.795 ( 17.219 -4.422 2.821) 18.000 5.408 ( -3.731 -0.865 0.336) 3.844 10.471 ( 10.111 -16.057 0.304) 18.978 10.825 ( -2.418 -2.390 0.181) 3.405 12.945 ( 45.169 37.655 -0.657) 58.810 13.677 ( -21.926 -11.309 -2.735) 24.822 13.852 ( -17.886 -14.264 -2.512) 23.015 15.226 ( -10.890 0.439 0.763) 10.925 ======================= Grid point 523 (94/112) ======================= q-point: ( 0.25 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 21.297 10.202 -11.124) 26.103 2.093 ( 20.350 1.175 7.243) 21.632 2.328 ( 8.502 1.989 -2.774) 9.162 2.413 ( 7.649 -1.434 -7.584) 10.867 2.830 ( 7.742 5.305 1.682) 9.534 3.120 ( 0.564 6.444 2.881) 7.081 3.465 ( -5.134 2.142 1.036) 5.658 3.696 ( -0.962 2.251 0.027) 2.448 3.761 ( 5.924 0.243 -1.345) 6.080 4.016 ( -4.866 12.590 -1.859) 13.625 5.198 ( 19.898 -5.671 3.016) 20.909 5.391 ( 2.678 2.095 0.727) 3.477 10.751 ( 10.955 -14.436 0.035) 18.122 10.793 ( 4.995 -12.382 0.268) 13.354 12.909 ( -36.545 -10.069 7.037) 38.555 13.482 ( -16.435 -21.241 0.688) 26.866 13.853 ( 28.642 29.416 -11.690) 42.689 15.102 ( -3.121 11.934 0.154) 12.336 ======================= Grid point 524 (95/112) ======================= q-point: ( 0.33 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 25.672 9.917 -8.573) 28.825 2.451 ( 11.777 -0.058 5.878) 13.163 2.488 ( 8.251 -0.324 -0.074) 8.257 2.602 ( 10.850 -1.031 -6.454) 12.666 2.928 ( 1.247 5.006 3.122) 6.030 3.060 ( -4.889 6.256 -3.010) 8.491 3.344 ( -6.468 2.115 0.669) 6.838 3.653 ( -4.175 9.002 0.749) 9.952 3.875 ( 2.813 1.139 2.011) 3.641 3.936 ( -0.431 2.334 -3.538) 4.261 5.520 ( 9.255 3.026 1.164) 9.806 5.569 ( 15.157 -4.636 2.755) 16.088 10.774 ( 1.753 -4.292 -0.028) 4.636 11.178 ( 21.789 -27.150 0.060) 34.812 12.158 ( -34.010 -8.523 2.380) 35.142 13.096 ( -20.411 -25.231 -0.103) 32.453 14.338 ( 17.942 26.333 -5.017) 32.257 15.042 ( -3.307 17.042 -0.225) 17.361 ======================= Grid point 525 (96/112) ======================= q-point: ( 0.42 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 24.557 7.782 -5.319) 26.304 2.512 ( -6.025 -0.697 -0.216) 6.069 2.684 ( 8.276 -2.274 2.546) 8.953 2.765 ( 3.068 1.165 0.447) 3.312 2.956 ( 4.955 7.629 -1.647) 9.245 2.988 ( -2.380 5.344 -4.419) 7.331 3.222 ( -3.688 2.740 0.353) 4.608 3.508 ( -9.232 10.733 0.149) 14.158 3.905 ( 2.089 -0.412 1.717) 2.735 3.968 ( 0.735 -1.085 -0.557) 1.424 5.724 ( 9.124 1.473 1.453) 9.355 5.802 ( 6.995 -2.956 2.341) 7.947 10.868 ( 7.758 -4.985 -0.201) 9.224 11.539 ( -25.088 -6.774 0.720) 25.996 11.655 ( 23.578 -28.702 -0.202) 37.145 12.646 ( -22.978 -27.809 -0.156) 36.074 14.628 ( 10.980 24.138 -2.452) 26.631 14.953 ( -5.451 20.165 -0.622) 20.898 ======================= Grid point 526 (97/112) ======================= q-point: (-0.50 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.217 ( -19.820 4.497 -1.752) 20.399 2.217 ( 19.820 4.497 -1.752) 20.399 2.802 ( -2.045 -1.947 -1.795) 3.346 2.802 ( 2.045 -1.947 -1.795) 3.346 2.970 ( -2.384 5.450 -0.216) 5.953 2.970 ( 2.384 5.450 -0.216) 5.953 3.303 ( -9.600 7.961 -0.258) 12.474 3.303 ( 9.600 7.961 -0.258) 12.474 3.952 ( -1.933 -0.929 0.955) 2.347 3.952 ( 1.933 -0.929 0.955) 2.347 5.850 ( -2.273 -0.865 1.863) 3.064 5.850 ( 2.273 -0.865 1.863) 3.064 11.111 ( -16.065 -5.562 -0.124) 17.001 11.111 ( 16.065 -5.562 -0.124) 17.001 12.155 ( -24.241 -29.095 -0.127) 37.870 12.155 ( 24.241 -29.095 -0.127) 37.870 14.817 ( -7.694 22.376 -1.238) 23.694 14.817 ( 7.694 22.376 -1.238) 23.694 ======================= Grid point 535 (98/112) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 15.084 15.084 -9.751) 23.456 1.839 ( 13.841 13.841 6.221) 20.540 2.267 ( 5.931 5.931 -3.482) 9.081 2.303 ( 2.875 2.875 -6.136) 7.361 2.803 ( 8.270 8.270 2.015) 11.868 3.185 ( 6.447 6.447 3.718) 9.846 3.585 ( -0.570 -0.570 0.252) 0.845 3.648 ( 1.075 1.075 0.762) 1.700 3.727 ( 1.134 1.134 -3.566) 3.910 4.448 ( 13.381 13.381 0.060) 18.924 4.704 ( 0.791 0.791 2.439) 2.683 5.402 ( 0.912 0.912 0.645) 1.443 10.257 ( -3.643 -3.643 0.668) 5.196 10.756 ( -3.926 -3.926 0.153) 5.554 13.251 ( -23.573 -23.573 11.941) 35.412 13.359 ( -19.819 -19.819 -0.317) 28.030 13.888 ( 32.306 32.306 -16.354) 48.526 15.278 ( 4.114 4.114 0.318) 5.826 ======================= Grid point 536 (99/112) ======================= q-point: ( 0.25 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 22.440 18.586 -8.535) 30.362 2.182 ( 17.453 7.375 7.801) 20.490 2.370 ( 5.012 2.244 -2.267) 5.941 2.405 ( 7.080 1.320 -7.573) 10.451 2.954 ( 5.876 6.139 1.332) 8.601 3.251 ( -0.451 4.537 3.414) 5.696 3.531 ( -4.218 4.645 0.768) 6.321 3.714 ( 3.729 -0.295 1.931) 4.210 3.777 ( 4.333 1.199 -4.790) 6.570 4.377 ( -11.226 19.804 0.187) 22.765 5.038 ( 21.674 -8.712 1.913) 23.438 5.465 ( 5.320 5.071 0.951) 7.411 10.312 ( 8.219 -18.130 0.567) 19.914 10.682 ( -2.643 -5.205 0.059) 5.838 12.587 ( -34.615 -20.573 4.199) 40.486 12.950 ( -21.079 -28.017 0.014) 35.061 14.513 ( 25.228 30.910 -7.784) 40.651 15.366 ( 3.719 12.469 0.087) 13.012 ======================= Grid point 537 (100/112) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 23.589 17.351 -6.167) 29.926 2.458 ( 8.378 0.731 3.082) 8.957 2.477 ( 5.647 -0.426 0.115) 5.664 2.637 ( 13.943 4.855 -3.193) 15.105 3.036 ( 2.292 5.142 2.080) 6.002 3.203 ( -2.771 5.987 -1.335) 6.730 3.411 ( -7.283 4.814 0.432) 8.741 3.782 ( 3.051 2.660 2.092) 4.557 3.879 ( 4.250 -0.737 -2.099) 4.797 4.115 ( -13.358 13.669 -0.464) 19.118 5.450 ( 17.280 -5.880 1.939) 18.355 5.613 ( 8.373 5.823 1.128) 10.261 10.547 ( 11.730 -25.537 0.205) 28.103 10.685 ( 5.582 -9.272 0.035) 10.822 11.902 ( -30.740 -15.868 1.795) 34.641 12.485 ( -23.723 -31.887 -0.129) 39.744 14.924 ( 15.199 27.789 -4.408) 31.979 15.415 ( 0.841 17.502 -0.222) 17.524 ======================= Grid point 538 (101/112) ======================= q-point: ( 0.42 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( 20.833 13.843 -2.930) 25.183 2.514 ( -1.997 0.816 0.368) 2.188 2.644 ( 8.332 -1.202 0.673) 8.446 2.821 ( 2.306 4.540 -0.002) 5.092 3.074 ( 0.717 5.168 -0.961) 5.305 3.186 ( -1.717 11.111 -2.130) 11.443 3.286 ( 1.478 3.140 0.343) 3.487 3.773 ( -9.750 13.166 0.708) 16.399 3.897 ( -0.758 -0.077 1.164) 1.391 3.941 ( 0.525 -1.378 -1.006) 1.785 5.730 ( 9.482 -3.288 1.821) 10.200 5.774 ( 6.193 3.273 1.307) 7.125 10.706 ( 7.806 -11.665 -0.154) 14.037 11.000 ( 20.711 -30.154 0.123) 36.582 11.340 ( -23.405 -12.600 0.519) 26.586 11.979 ( -24.933 -34.341 -0.128) 42.438 15.169 ( 9.048 25.848 -2.531) 27.503 15.398 ( -2.444 21.120 -0.705) 21.273 ======================= Grid point 539 (102/112) ======================= q-point: (-0.50 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.346 ( -13.826 7.464 0.673) 15.726 2.346 ( 13.826 7.464 0.673) 15.726 2.791 ( -4.839 1.343 -2.490) 5.605 2.791 ( 4.839 1.343 -2.490) 5.605 3.091 ( -2.894 5.852 -0.283) 6.535 3.091 ( 2.894 5.852 -0.283) 6.535 3.503 ( -13.642 10.281 -0.086) 17.082 3.503 ( 13.642 10.281 -0.086) 17.082 3.930 ( -1.612 -0.966 0.604) 1.974 3.930 ( 1.612 -0.966 0.604) 1.974 5.836 ( -0.755 -0.211 1.569) 1.754 5.836 ( 0.755 -0.211 1.569) 1.754 10.940 ( -15.171 -10.972 -0.013) 18.723 10.940 ( 15.171 -10.972 -0.013) 18.723 11.469 ( -24.086 -34.447 -0.053) 42.032 11.469 ( 24.086 -34.447 -0.053) 42.032 15.316 ( -5.453 23.831 -1.421) 24.488 15.316 ( 5.453 23.831 -1.421) 24.488 ======================= Grid point 549 (103/112) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( 22.121 22.121 -6.123) 31.877 2.346 ( 6.636 6.636 6.726) 11.547 2.424 ( 3.179 3.179 -1.319) 4.685 2.521 ( 10.952 10.952 -6.421) 16.766 3.065 ( 4.312 4.312 2.095) 6.448 3.285 ( -0.473 -0.473 1.257) 1.424 3.635 ( 1.835 1.835 3.706) 4.524 3.701 ( 1.425 1.425 0.025) 2.015 3.810 ( 2.118 2.118 -5.012) 5.839 4.604 ( -5.357 -5.357 2.039) 7.846 5.020 ( 13.626 13.626 0.124) 19.270 5.596 ( 7.366 7.366 1.017) 10.466 10.064 ( -5.626 -5.626 0.539) 7.974 10.581 ( -4.112 -4.112 0.005) 5.815 12.081 ( -27.298 -27.298 2.579) 38.691 12.379 ( -26.887 -26.887 -0.226) 38.024 15.065 ( 22.120 22.120 -5.420) 31.749 15.592 ( 9.092 9.092 -0.045) 12.858 ======================= Grid point 550 (104/112) ======================= q-point: ( 0.33 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( 21.223 20.835 -3.424) 29.937 2.469 ( 6.117 0.723 2.199) 6.540 2.499 ( 3.903 2.311 -1.180) 4.687 2.797 ( 13.129 10.201 -1.189) 16.668 3.130 ( 2.355 3.660 3.330) 5.480 3.273 ( 0.269 1.259 -1.642) 2.086 3.550 ( -7.132 7.876 0.723) 10.650 3.796 ( 4.799 -1.233 2.541) 5.568 3.864 ( 2.875 -0.050 -3.859) 4.812 4.348 ( -15.345 5.794 1.141) 16.442 5.388 ( 17.742 1.685 0.647) 17.834 5.750 ( 6.919 7.013 1.115) 9.915 10.072 ( 5.942 -17.833 0.225) 18.798 10.532 ( -0.152 -6.788 0.006) 6.790 11.517 ( -26.136 -20.900 1.325) 33.491 11.828 ( -26.599 -30.932 -0.134) 40.796 15.431 ( 13.601 20.709 -3.743) 25.057 15.735 ( 4.718 13.136 -0.361) 13.962 ======================= Grid point 551 (105/112) ======================= q-point: ( 0.42 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( 14.161 15.343 0.874) 20.898 2.538 ( 0.430 1.346 1.549) 2.096 2.651 ( 10.747 2.628 -2.611) 11.368 2.959 ( 1.759 8.699 0.575) 8.894 3.174 ( 1.087 4.376 -0.454) 4.532 3.322 ( -2.070 1.563 0.402) 2.625 3.422 ( 3.584 10.125 -1.225) 10.810 3.875 ( 2.463 -0.535 1.556) 2.962 3.913 ( 1.331 -1.198 -1.630) 2.422 4.022 ( -15.439 7.936 0.685) 17.373 5.696 ( 11.484 0.614 0.971) 11.542 5.858 ( 2.981 4.697 1.178) 5.687 10.290 ( 14.563 -24.125 -0.035) 28.180 10.593 ( 6.608 -12.077 0.078) 13.766 11.028 ( -21.011 -17.321 0.579) 27.236 11.288 ( -25.085 -31.454 -0.088) 40.232 15.646 ( 7.613 19.798 -2.540) 21.363 15.788 ( 0.481 16.213 -0.896) 16.245 ======================= Grid point 552 (106/112) ======================= q-point: (-0.50 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.489 ( -5.433 5.479 2.853) 8.226 2.489 ( 5.433 5.479 2.853) 8.226 2.884 ( -9.216 8.164 -2.792) 12.624 2.884 ( 9.216 8.164 -2.792) 12.624 3.202 ( -3.381 4.700 -0.294) 5.797 3.202 ( 3.381 4.700 -0.294) 5.797 3.682 ( -15.285 6.242 -0.176) 16.511 3.682 ( 15.285 6.242 -0.176) 16.511 3.923 ( -0.820 0.410 0.464) 1.028 3.923 ( 0.820 0.410 0.464) 1.028 5.854 ( -3.769 2.098 1.133) 4.460 5.854 ( 3.769 2.098 1.133) 4.460 10.635 ( -17.774 -20.001 0.070) 26.758 10.635 ( 17.774 -20.001 0.070) 26.758 10.834 ( -17.373 -23.984 0.053) 29.615 10.834 ( 17.373 -23.984 0.053) 29.615 15.758 ( -3.381 18.422 -1.623) 18.800 15.758 ( 3.381 18.422 -1.623) 18.800 ======================= Grid point 563 (107/112) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.340 ( 18.555 18.555 1.622) 26.291 2.502 ( 2.675 2.675 1.410) 4.037 2.563 ( 4.546 4.546 -3.872) 7.505 3.033 ( 11.406 11.406 -0.605) 16.141 3.186 ( 2.259 2.259 4.956) 5.897 3.288 ( 0.815 0.815 -2.911) 3.131 3.676 ( 0.600 0.600 1.945) 2.122 3.760 ( 1.356 1.356 -0.380) 1.955 3.880 ( 1.055 1.055 -2.377) 2.806 4.313 ( -7.884 -7.884 1.481) 11.248 5.535 ( 10.923 10.923 0.082) 15.448 5.883 ( 5.381 5.381 1.094) 7.688 9.841 ( -4.292 -4.292 0.035) 6.070 10.413 ( -4.308 -4.308 0.062) 6.093 11.070 ( -21.435 -21.435 0.947) 30.329 11.221 ( -27.774 -27.774 -0.095) 39.278 15.778 ( 13.048 13.048 -3.087) 18.709 15.952 ( 7.853 7.853 -0.687) 11.128 ======================= Grid point 564 (108/112) ======================= q-point: ( 0.42 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( 2.900 5.767 3.524) 7.354 2.566 ( 1.554 1.365 2.770) 3.457 2.816 ( 17.173 13.814 -4.898) 22.578 3.162 ( 1.171 9.961 1.950) 10.217 3.253 ( 1.901 3.523 -0.820) 4.086 3.339 ( 3.096 0.481 -0.060) 3.133 3.613 ( -0.676 8.003 -0.309) 8.037 3.847 ( 3.708 -2.232 1.105) 4.467 3.890 ( -0.355 -1.007 -2.116) 2.371 4.096 ( -11.437 -0.677 1.210) 11.520 5.764 ( 10.001 5.645 0.336) 11.489 5.954 ( 1.128 4.181 0.968) 4.437 9.891 ( 8.891 -13.222 -0.088) 15.934 10.371 ( 0.687 -9.595 0.171) 9.621 10.636 ( -22.520 -20.284 0.364) 30.311 10.716 ( -18.190 -23.137 0.192) 29.432 15.981 ( 6.875 12.685 -2.446) 14.634 16.061 ( 2.797 10.227 -1.190) 10.669 ======================= Grid point 565 (109/112) ======================= q-point: (-0.50 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.567 ( -1.158 2.500 2.671) 3.837 2.567 ( 1.158 2.500 2.671) 3.837 3.110 ( -8.762 12.404 -0.519) 15.196 3.110 ( 8.762 12.404 -0.519) 15.196 3.284 ( -3.371 3.507 -0.936) 4.953 3.284 ( 3.371 3.507 -0.936) 4.953 3.758 ( -10.504 1.742 -0.456) 10.658 3.758 ( 10.504 1.742 -0.456) 10.658 3.934 ( -3.759 -0.081 0.574) 3.804 3.934 ( 3.759 -0.081 0.574) 3.804 5.919 ( -4.654 3.919 0.695) 6.124 5.919 ( 4.654 3.919 0.695) 6.124 10.187 ( -18.996 -19.358 -0.033) 27.122 10.187 ( 18.996 -19.358 -0.033) 27.122 10.457 ( -7.945 -15.342 0.302) 17.280 10.457 ( 7.945 -15.342 0.302) 17.280 16.070 ( -1.906 11.832 -1.802) 12.120 16.070 ( 1.906 11.832 -1.802) 12.120 ======================= Grid point 577 (110/112) ======================= q-point: ( 0.42 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.587 ( 1.410 1.410 1.493) 2.491 2.595 ( 1.185 1.185 3.068) 3.496 3.129 ( 14.395 14.395 -0.754) 20.372 3.280 ( 2.042 2.042 2.310) 3.698 3.325 ( 1.066 1.066 -1.565) 2.173 3.402 ( 6.158 6.158 -0.661) 8.734 3.734 ( 2.189 2.189 1.015) 3.258 3.809 ( 0.965 0.965 -0.466) 1.443 3.860 ( -2.180 -2.180 -1.854) 3.597 4.020 ( -5.722 -5.722 1.149) 8.173 5.896 ( 6.266 6.266 0.212) 8.864 6.014 ( 1.240 1.240 0.696) 1.887 9.761 ( 0.509 0.509 -0.141) 0.734 10.212 ( -5.287 -5.287 0.332) 7.485 10.223 ( -18.584 -18.584 -0.172) 26.282 10.342 ( -13.045 -13.045 0.681) 18.460 16.176 ( 6.372 6.372 -2.239) 9.286 16.213 ( 4.496 4.496 -1.555) 6.545 ======================= Grid point 578 (111/112) ======================= q-point: (-0.50 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.604 ( -0.248 1.178 1.993) 2.328 2.604 ( 0.248 1.178 1.993) 2.328 3.297 ( -0.956 3.229 3.058) 4.549 3.297 ( 0.956 3.229 3.058) 4.549 3.403 ( -6.510 9.391 -2.827) 11.771 3.403 ( 6.510 9.391 -2.827) 11.771 3.781 ( -4.352 0.843 -0.389) 4.450 3.781 ( 4.352 0.843 -0.389) 4.450 3.899 ( -5.346 -3.329 0.234) 6.302 3.899 ( 5.346 -3.329 0.234) 6.302 5.996 ( -2.996 3.062 0.405) 4.303 5.996 ( 2.996 3.062 0.405) 4.303 9.897 ( -12.010 -8.566 -0.152) 14.753 9.897 ( 12.010 -8.566 -0.152) 14.753 10.181 ( -2.733 -10.685 0.514) 11.041 10.181 ( 2.733 -10.685 0.514) 11.041 16.250 ( -0.862 5.656 -1.928) 6.037 16.250 ( 0.862 5.656 -1.928) 6.037 ======================= Grid point 597 (112/112) ======================= q-point: (-0.50 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 2.32e-04 2.32e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.616 ( 0.000 0.000 1.717) 1.717 2.616 ( 0.000 0.000 1.717) 1.717 3.322 ( -0.000 -0.000 2.205) 2.205 3.322 ( 0.000 0.000 2.205) 2.205 3.530 ( 0.000 0.000 -1.049) 1.049 3.530 ( 0.000 0.000 -1.049) 1.049 3.804 ( 0.000 0.000 -0.180) 0.180 3.804 ( 0.000 0.000 -0.180) 0.180 3.831 ( -0.000 -0.000 -0.393) 0.393 3.831 ( 0.000 0.000 -0.393) 0.393 6.030 ( 0.000 0.000 0.309) 0.309 6.030 ( 0.000 0.000 0.309) 0.309 9.815 ( 0.000 0.000 -0.266) 0.266 9.815 ( 0.000 0.000 -0.266) 0.266 10.060 ( 0.000 0.000 0.660) 0.660 10.060 ( 0.000 0.000 0.660) 0.660 16.308 ( 0.000 0.000 -1.974) 1.974 16.308 ( 0.000 0.000 -1.974) 1.974 =================== 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 10.0 226.538 226.538 164.546 -0.000 -0.000 0.000 3/18144 20.0 112.089 112.089 47.238 -0.000 -0.000 0.000 3/18144 30.0 59.798 59.798 21.989 -0.000 -0.000 0.000 3/18144 40.0 40.531 40.531 14.034 -0.000 -0.000 0.000 3/18144 50.0 31.084 31.084 10.373 -0.000 -0.000 0.000 3/18144 60.0 25.506 25.506 8.278 -0.000 -0.000 0.000 3/18144 70.0 21.821 21.821 6.917 -0.000 -0.000 0.000 3/18144 80.0 19.200 19.200 5.957 -0.000 -0.000 0.000 3/18144 90.0 17.231 17.231 5.241 -0.000 -0.000 0.000 3/18144 100.0 15.688 15.688 4.685 -0.000 -0.000 0.000 3/18144 110.0 14.437 14.437 4.240 -0.000 -0.000 0.000 3/18144 120.0 13.396 13.396 3.875 -0.000 -0.000 0.000 3/18144 130.0 12.511 12.511 3.571 -0.000 -0.000 0.000 3/18144 140.0 11.745 11.745 3.312 -0.000 -0.000 0.000 3/18144 150.0 11.075 11.075 3.089 -0.000 -0.000 0.000 3/18144 160.0 10.480 10.480 2.895 -0.000 -0.000 0.000 3/18144 170.0 9.949 9.949 2.725 -0.000 -0.000 0.000 3/18144 180.0 9.471 9.471 2.574 -0.000 -0.000 0.000 3/18144 190.0 9.037 9.037 2.440 -0.000 -0.000 0.000 3/18144 200.0 8.641 8.641 2.319 -0.000 -0.000 0.000 3/18144 210.0 8.279 8.279 2.210 -0.000 -0.000 0.000 3/18144 220.0 7.946 7.946 2.111 -0.000 -0.000 0.000 3/18144 230.0 7.639 7.639 2.020 -0.000 -0.000 0.000 3/18144 240.0 7.354 7.354 1.937 -0.000 -0.000 0.000 3/18144 250.0 7.089 7.089 1.861 -0.000 -0.000 0.000 3/18144 260.0 6.843 6.843 1.790 -0.000 -0.000 0.000 3/18144 270.0 6.612 6.612 1.725 -0.000 -0.000 0.000 3/18144 280.0 6.397 6.397 1.664 -0.000 -0.000 0.000 3/18144 290.0 6.195 6.195 1.608 -0.000 -0.000 0.000 3/18144 300.0 6.005 6.005 1.555 -0.000 -0.000 0.000 3/18144 310.0 5.826 5.826 1.506 -0.000 -0.000 0.000 3/18144 320.0 5.658 5.658 1.459 -0.000 -0.000 0.000 3/18144 330.0 5.498 5.498 1.416 -0.000 -0.000 0.000 3/18144 340.0 5.347 5.347 1.375 -0.000 -0.000 0.000 3/18144 350.0 5.205 5.205 1.336 -0.000 -0.000 0.000 3/18144 360.0 5.069 5.069 1.299 -0.000 -0.000 0.000 3/18144 370.0 4.940 4.940 1.265 -0.000 -0.000 0.000 3/18144 380.0 4.818 4.818 1.232 -0.000 -0.000 0.000 3/18144 390.0 4.701 4.701 1.201 -0.000 -0.000 0.000 3/18144 400.0 4.590 4.590 1.171 -0.000 -0.000 0.000 3/18144 410.0 4.483 4.483 1.143 -0.000 -0.000 0.000 3/18144 420.0 4.382 4.382 1.116 -0.000 -0.000 0.000 3/18144 430.0 4.285 4.285 1.090 -0.000 -0.000 0.000 3/18144 440.0 4.192 4.192 1.066 -0.000 -0.000 0.000 3/18144 450.0 4.103 4.103 1.042 -0.000 -0.000 0.000 3/18144 460.0 4.018 4.018 1.020 -0.000 -0.000 0.000 3/18144 470.0 3.936 3.936 0.999 -0.000 -0.000 0.000 3/18144 480.0 3.857 3.857 0.978 -0.000 -0.000 0.000 3/18144 490.0 3.781 3.781 0.958 -0.000 -0.000 0.000 3/18144 500.0 3.708 3.708 0.939 -0.000 -0.000 0.000 3/18144 510.0 3.638 3.638 0.921 -0.000 -0.000 0.000 3/18144 520.0 3.571 3.571 0.904 -0.000 -0.000 0.000 3/18144 530.0 3.506 3.506 0.887 -0.000 -0.000 0.000 3/18144 540.0 3.443 3.443 0.870 -0.000 -0.000 0.000 3/18144 550.0 3.382 3.382 0.855 -0.000 -0.000 0.000 3/18144 560.0 3.324 3.324 0.840 -0.000 -0.000 0.000 3/18144 570.0 3.267 3.267 0.825 -0.000 -0.000 0.000 3/18144 580.0 3.213 3.213 0.811 -0.000 -0.000 0.000 3/18144 590.0 3.160 3.160 0.797 -0.000 -0.000 0.000 3/18144 600.0 3.109 3.109 0.784 -0.000 -0.000 0.000 3/18144 610.0 3.059 3.059 0.771 -0.000 -0.000 0.000 3/18144 620.0 3.011 3.011 0.759 -0.000 -0.000 0.000 3/18144 630.0 2.964 2.964 0.747 -0.000 -0.000 0.000 3/18144 640.0 2.919 2.919 0.736 -0.000 -0.000 0.000 3/18144 650.0 2.875 2.875 0.724 -0.000 -0.000 0.000 3/18144 660.0 2.833 2.833 0.713 -0.000 -0.000 0.000 3/18144 670.0 2.792 2.792 0.703 -0.000 -0.000 0.000 3/18144 680.0 2.751 2.751 0.693 -0.000 -0.000 0.000 3/18144 690.0 2.712 2.712 0.683 -0.000 -0.000 0.000 3/18144 700.0 2.675 2.675 0.673 -0.000 -0.000 0.000 3/18144 710.0 2.638 2.638 0.664 -0.000 -0.000 0.000 3/18144 720.0 2.602 2.602 0.654 -0.000 -0.000 0.000 3/18144 730.0 2.567 2.567 0.645 -0.000 -0.000 0.000 3/18144 740.0 2.533 2.533 0.637 -0.000 -0.000 0.000 3/18144 750.0 2.500 2.500 0.628 -0.000 -0.000 0.000 3/18144 760.0 2.467 2.467 0.620 -0.000 -0.000 0.000 3/18144 770.0 2.436 2.436 0.612 -0.000 -0.000 0.000 3/18144 780.0 2.405 2.405 0.604 -0.000 -0.000 0.000 3/18144 790.0 2.375 2.375 0.597 -0.000 -0.000 0.000 3/18144 800.0 2.346 2.346 0.589 -0.000 -0.000 0.000 3/18144 810.0 2.318 2.318 0.582 -0.000 -0.000 0.000 3/18144 820.0 2.290 2.290 0.575 -0.000 -0.000 0.000 3/18144 830.0 2.263 2.263 0.568 -0.000 -0.000 0.000 3/18144 840.0 2.236 2.236 0.561 -0.000 -0.000 0.000 3/18144 850.0 2.210 2.210 0.555 -0.000 -0.000 0.000 3/18144 860.0 2.185 2.185 0.548 -0.000 -0.000 0.000 3/18144 870.0 2.160 2.160 0.542 -0.000 -0.000 0.000 3/18144 880.0 2.136 2.136 0.536 -0.000 -0.000 0.000 3/18144 890.0 2.113 2.113 0.530 -0.000 -0.000 0.000 3/18144 900.0 2.089 2.089 0.524 -0.000 -0.000 0.000 3/18144 910.0 2.067 2.067 0.518 -0.000 -0.000 0.000 3/18144 920.0 2.045 2.045 0.513 -0.000 -0.000 0.000 3/18144 930.0 2.023 2.023 0.507 -0.000 -0.000 0.000 3/18144 940.0 2.002 2.002 0.502 -0.000 -0.000 0.000 3/18144 950.0 1.981 1.981 0.497 -0.000 -0.000 0.000 3/18144 960.0 1.961 1.961 0.492 -0.000 -0.000 0.000 3/18144 970.0 1.941 1.941 0.487 -0.000 -0.000 0.000 3/18144 980.0 1.921 1.921 0.482 -0.000 -0.000 0.000 3/18144 990.0 1.902 1.902 0.477 -0.000 -0.000 0.000 3/18144 1000.0 1.883 1.883 0.472 -0.000 -0.000 0.000 3/18144 Thermal conductivity related properties were written into "kappa-m12127.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:18:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|