----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:44:19]------------------------- 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 4.050041219999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.050041219999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.883770790000000 Atomic positions (fractional): *1 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 2 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 *3 Cl 0.00000000000000 0.50000000000000 0.62167015691274 35.453 4 Cl 0.50000000000000 0.00000000000000 0.37832984308726 35.453 *5 Th 0.50000000000000 0.00000000000000 0.83240364345634 232.038 6 Th 0.00000000000000 0.50000000000000 0.16759635654366 232.038 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.050041219999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.050041219999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.883770790000000 Atomic positions (fractional): *1 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 1 2 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 2 *3 Cl 0.00000000000000 0.50000000000000 0.62167015691274 35.453 > 3 4 Cl 0.50000000000000 0.00000000000000 0.37832984308726 35.453 > 4 *5 Th 0.50000000000000 0.00000000000000 0.83240364345634 232.038 > 5 6 Th 0.00000000000000 0.50000000000000 0.16759635654366 232.038 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.150123659999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.150123659999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.767541580000000 Atomic positions (fractional): *1 N 0.16666666666667 0.16666666666667 0.00000000000000 14.007 > 1 2 N 0.50000000000000 0.16666666666667 0.00000000000000 14.007 > 1 3 N 0.83333333333333 0.16666666666667 0.00000000000000 14.007 > 1 4 N 0.16666666666667 0.50000000000000 0.00000000000000 14.007 > 1 5 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 1 6 N 0.83333333333333 0.50000000000000 0.00000000000000 14.007 > 1 7 N 0.16666666666667 0.83333333333333 0.00000000000000 14.007 > 1 8 N 0.50000000000000 0.83333333333333 0.00000000000000 14.007 > 1 9 N 0.83333333333333 0.83333333333333 0.00000000000000 14.007 > 1 10 N 0.16666666666667 0.16666666666667 0.50000000000000 14.007 > 1 11 N 0.50000000000000 0.16666666666667 0.50000000000000 14.007 > 1 12 N 0.83333333333333 0.16666666666667 0.50000000000000 14.007 > 1 13 N 0.16666666666667 0.50000000000000 0.50000000000000 14.007 > 1 14 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 1 15 N 0.83333333333333 0.50000000000000 0.50000000000000 14.007 > 1 16 N 0.16666666666667 0.83333333333333 0.50000000000000 14.007 > 1 17 N 0.50000000000000 0.83333333333333 0.50000000000000 14.007 > 1 18 N 0.83333333333333 0.83333333333333 0.50000000000000 14.007 > 1 19 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 2 20 N 0.33333333333333 0.00000000000000 0.00000000000000 14.007 > 2 21 N 0.66666666666667 0.00000000000000 0.00000000000000 14.007 > 2 22 N 0.00000000000000 0.33333333333333 0.00000000000000 14.007 > 2 23 N 0.33333333333333 0.33333333333333 0.00000000000000 14.007 > 2 24 N 0.66666666666667 0.33333333333333 0.00000000000000 14.007 > 2 25 N 0.00000000000000 0.66666666666667 0.00000000000000 14.007 > 2 26 N 0.33333333333333 0.66666666666667 0.00000000000000 14.007 > 2 27 N 0.66666666666667 0.66666666666667 0.00000000000000 14.007 > 2 28 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 2 29 N 0.33333333333333 0.00000000000000 0.50000000000000 14.007 > 2 30 N 0.66666666666667 0.00000000000000 0.50000000000000 14.007 > 2 31 N 0.00000000000000 0.33333333333333 0.50000000000000 14.007 > 2 32 N 0.33333333333333 0.33333333333333 0.50000000000000 14.007 > 2 33 N 0.66666666666667 0.33333333333333 0.50000000000000 14.007 > 2 34 N 0.00000000000000 0.66666666666667 0.50000000000000 14.007 > 2 35 N 0.33333333333333 0.66666666666667 0.50000000000000 14.007 > 2 36 N 0.66666666666667 0.66666666666667 0.50000000000000 14.007 > 2 *37 Cl 0.00000000000000 0.16666666666667 0.31083507845637 35.453 > 3 38 Cl 0.33333333333333 0.16666666666667 0.31083507845637 35.453 > 3 39 Cl 0.66666666666667 0.16666666666667 0.31083507845637 35.453 > 3 40 Cl 0.00000000000000 0.50000000000000 0.31083507845637 35.453 > 3 41 Cl 0.33333333333333 0.50000000000000 0.31083507845637 35.453 > 3 42 Cl 0.66666666666667 0.50000000000000 0.31083507845637 35.453 > 3 43 Cl 0.00000000000000 0.83333333333333 0.31083507845637 35.453 > 3 44 Cl 0.33333333333333 0.83333333333333 0.31083507845637 35.453 > 3 45 Cl 0.66666666666667 0.83333333333333 0.31083507845637 35.453 > 3 46 Cl 0.00000000000000 0.16666666666667 0.81083507845637 35.453 > 3 47 Cl 0.33333333333333 0.16666666666667 0.81083507845637 35.453 > 3 48 Cl 0.66666666666667 0.16666666666667 0.81083507845637 35.453 > 3 49 Cl 0.00000000000000 0.50000000000000 0.81083507845637 35.453 > 3 50 Cl 0.33333333333333 0.50000000000000 0.81083507845637 35.453 > 3 51 Cl 0.66666666666667 0.50000000000000 0.81083507845637 35.453 > 3 52 Cl 0.00000000000000 0.83333333333333 0.81083507845637 35.453 > 3 53 Cl 0.33333333333333 0.83333333333333 0.81083507845637 35.453 > 3 54 Cl 0.66666666666667 0.83333333333333 0.81083507845637 35.453 > 3 55 Cl 0.16666666666667 0.00000000000000 0.18916492154363 35.453 > 4 56 Cl 0.50000000000000 0.00000000000000 0.18916492154363 35.453 > 4 57 Cl 0.83333333333333 0.00000000000000 0.18916492154363 35.453 > 4 58 Cl 0.16666666666667 0.33333333333333 0.18916492154363 35.453 > 4 59 Cl 0.50000000000000 0.33333333333333 0.18916492154363 35.453 > 4 60 Cl 0.83333333333333 0.33333333333333 0.18916492154363 35.453 > 4 61 Cl 0.16666666666667 0.66666666666667 0.18916492154363 35.453 > 4 62 Cl 0.50000000000000 0.66666666666667 0.18916492154363 35.453 > 4 63 Cl 0.83333333333333 0.66666666666667 0.18916492154363 35.453 > 4 64 Cl 0.16666666666667 0.00000000000000 0.68916492154363 35.453 > 4 65 Cl 0.50000000000000 0.00000000000000 0.68916492154363 35.453 > 4 66 Cl 0.83333333333333 0.00000000000000 0.68916492154363 35.453 > 4 67 Cl 0.16666666666667 0.33333333333333 0.68916492154363 35.453 > 4 68 Cl 0.50000000000000 0.33333333333333 0.68916492154363 35.453 > 4 69 Cl 0.83333333333333 0.33333333333333 0.68916492154363 35.453 > 4 70 Cl 0.16666666666667 0.66666666666667 0.68916492154363 35.453 > 4 71 Cl 0.50000000000000 0.66666666666667 0.68916492154363 35.453 > 4 72 Cl 0.83333333333333 0.66666666666667 0.68916492154363 35.453 > 4 *73 Th 0.16666666666667 0.00000000000000 0.41620182172817 232.038 > 5 74 Th 0.50000000000000 0.00000000000000 0.41620182172817 232.038 > 5 75 Th 0.83333333333333 0.00000000000000 0.41620182172817 232.038 > 5 76 Th 0.16666666666667 0.33333333333333 0.41620182172817 232.038 > 5 77 Th 0.50000000000000 0.33333333333333 0.41620182172817 232.038 > 5 78 Th 0.83333333333333 0.33333333333333 0.41620182172817 232.038 > 5 79 Th 0.16666666666667 0.66666666666667 0.41620182172817 232.038 > 5 80 Th 0.50000000000000 0.66666666666667 0.41620182172817 232.038 > 5 81 Th 0.83333333333333 0.66666666666667 0.41620182172817 232.038 > 5 82 Th 0.16666666666667 0.00000000000000 0.91620182172817 232.038 > 5 83 Th 0.50000000000000 0.00000000000000 0.91620182172817 232.038 > 5 84 Th 0.83333333333333 0.00000000000000 0.91620182172817 232.038 > 5 85 Th 0.16666666666667 0.33333333333333 0.91620182172817 232.038 > 5 86 Th 0.50000000000000 0.33333333333333 0.91620182172817 232.038 > 5 87 Th 0.83333333333333 0.33333333333333 0.91620182172817 232.038 > 5 88 Th 0.16666666666667 0.66666666666667 0.91620182172817 232.038 > 5 89 Th 0.50000000000000 0.66666666666667 0.91620182172817 232.038 > 5 90 Th 0.83333333333333 0.66666666666667 0.91620182172817 232.038 > 5 91 Th 0.00000000000000 0.16666666666667 0.08379817827183 232.038 > 6 92 Th 0.33333333333333 0.16666666666667 0.08379817827183 232.038 > 6 93 Th 0.66666666666667 0.16666666666667 0.08379817827183 232.038 > 6 94 Th 0.00000000000000 0.50000000000000 0.08379817827183 232.038 > 6 95 Th 0.33333333333333 0.50000000000000 0.08379817827183 232.038 > 6 96 Th 0.66666666666667 0.50000000000000 0.08379817827183 232.038 > 6 97 Th 0.00000000000000 0.83333333333333 0.08379817827183 232.038 > 6 98 Th 0.33333333333333 0.83333333333333 0.08379817827183 232.038 > 6 99 Th 0.66666666666667 0.83333333333333 0.08379817827183 232.038 > 6 100 Th 0.00000000000000 0.16666666666667 0.58379817827183 232.038 > 6 101 Th 0.33333333333333 0.16666666666667 0.58379817827183 232.038 > 6 102 Th 0.66666666666667 0.16666666666667 0.58379817827183 232.038 > 6 103 Th 0.00000000000000 0.50000000000000 0.58379817827183 232.038 > 6 104 Th 0.33333333333333 0.50000000000000 0.58379817827183 232.038 > 6 105 Th 0.66666666666667 0.50000000000000 0.58379817827183 232.038 > 6 106 Th 0.00000000000000 0.83333333333333 0.58379817827183 232.038 > 6 107 Th 0.33333333333333 0.83333333333333 0.58379817827183 232.038 > 6 108 Th 0.66666666666667 0.83333333333333 0.58379817827183 232.038 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4293777 0.0000000 0.0000000 0.0000000 6.4293777 0.0000000 0.0000000 0.0000000 5.5456715 -------------------------- Born effective charges -------------------------- 1 N -4.3098265 0.0000000 0.0000000 0.0000000 -4.3098265 0.0000000 0.0000000 0.0000000 -2.4689219 2 N -4.3098265 0.0000000 0.0000000 0.0000000 -4.3098265 0.0000000 0.0000000 0.0000000 -2.4689219 3 Cl -1.5138953 0.0000000 0.0000000 0.0000000 -1.5138953 0.0000000 0.0000000 0.0000000 -1.7718163 4 Cl -1.5138953 0.0000000 0.0000000 0.0000000 -1.5138953 0.0000000 0.0000000 0.0000000 -1.7718163 5 Th 5.8237218 0.0000000 0.0000000 0.0000000 5.8237218 0.0000000 0.0000000 0.0000000 4.2407382 6 Th 5.8237218 0.0000000 0.0000000 0.0000000 5.8237218 0.0000000 0.0000000 0.0000000 4.2407382 ---------------------------------------------------------------------------- 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: 0.187 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.210 --------------------------------- 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:44:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:44:24]------------------------- 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 4.050041219999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.050041219999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.883770790000000 Atomic positions (fractional): 1 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 2 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 3 Cl 0.00000000000000 0.50000000000000 0.62167015691274 35.453 4 Cl 0.50000000000000 0.00000000000000 0.37832984308726 35.453 5 Th 0.50000000000000 0.00000000000000 0.83240364345634 232.038 6 Th 0.00000000000000 0.50000000000000 0.16759635654366 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.150123659999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.150123659999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.767541580000000 Atomic positions (fractional): 1 N 0.16666666666667 0.16666666666667 0.00000000000000 14.007 > 1 2 N 0.50000000000000 0.16666666666667 0.00000000000000 14.007 > 1 3 N 0.83333333333333 0.16666666666667 0.00000000000000 14.007 > 1 4 N 0.16666666666667 0.50000000000000 0.00000000000000 14.007 > 1 5 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 1 6 N 0.83333333333333 0.50000000000000 0.00000000000000 14.007 > 1 7 N 0.16666666666667 0.83333333333333 0.00000000000000 14.007 > 1 8 N 0.50000000000000 0.83333333333333 0.00000000000000 14.007 > 1 9 N 0.83333333333333 0.83333333333333 0.00000000000000 14.007 > 1 10 N 0.16666666666667 0.16666666666667 0.50000000000000 14.007 > 1 11 N 0.50000000000000 0.16666666666667 0.50000000000000 14.007 > 1 12 N 0.83333333333333 0.16666666666667 0.50000000000000 14.007 > 1 13 N 0.16666666666667 0.50000000000000 0.50000000000000 14.007 > 1 14 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 1 15 N 0.83333333333333 0.50000000000000 0.50000000000000 14.007 > 1 16 N 0.16666666666667 0.83333333333333 0.50000000000000 14.007 > 1 17 N 0.50000000000000 0.83333333333333 0.50000000000000 14.007 > 1 18 N 0.83333333333333 0.83333333333333 0.50000000000000 14.007 > 1 19 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 19 20 N 0.33333333333333 0.00000000000000 0.00000000000000 14.007 > 19 21 N 0.66666666666667 0.00000000000000 0.00000000000000 14.007 > 19 22 N 0.00000000000000 0.33333333333333 0.00000000000000 14.007 > 19 23 N 0.33333333333333 0.33333333333333 0.00000000000000 14.007 > 19 24 N 0.66666666666667 0.33333333333333 0.00000000000000 14.007 > 19 25 N 0.00000000000000 0.66666666666667 0.00000000000000 14.007 > 19 26 N 0.33333333333333 0.66666666666667 0.00000000000000 14.007 > 19 27 N 0.66666666666667 0.66666666666667 0.00000000000000 14.007 > 19 28 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 19 29 N 0.33333333333333 0.00000000000000 0.50000000000000 14.007 > 19 30 N 0.66666666666667 0.00000000000000 0.50000000000000 14.007 > 19 31 N 0.00000000000000 0.33333333333333 0.50000000000000 14.007 > 19 32 N 0.33333333333333 0.33333333333333 0.50000000000000 14.007 > 19 33 N 0.66666666666667 0.33333333333333 0.50000000000000 14.007 > 19 34 N 0.00000000000000 0.66666666666667 0.50000000000000 14.007 > 19 35 N 0.33333333333333 0.66666666666667 0.50000000000000 14.007 > 19 36 N 0.66666666666667 0.66666666666667 0.50000000000000 14.007 > 19 37 Cl 0.00000000000000 0.16666666666667 0.31083507845637 35.453 > 37 38 Cl 0.33333333333333 0.16666666666667 0.31083507845637 35.453 > 37 39 Cl 0.66666666666667 0.16666666666667 0.31083507845637 35.453 > 37 40 Cl 0.00000000000000 0.50000000000000 0.31083507845637 35.453 > 37 41 Cl 0.33333333333333 0.50000000000000 0.31083507845637 35.453 > 37 42 Cl 0.66666666666667 0.50000000000000 0.31083507845637 35.453 > 37 43 Cl 0.00000000000000 0.83333333333333 0.31083507845637 35.453 > 37 44 Cl 0.33333333333333 0.83333333333333 0.31083507845637 35.453 > 37 45 Cl 0.66666666666667 0.83333333333333 0.31083507845637 35.453 > 37 46 Cl 0.00000000000000 0.16666666666667 0.81083507845637 35.453 > 37 47 Cl 0.33333333333333 0.16666666666667 0.81083507845637 35.453 > 37 48 Cl 0.66666666666667 0.16666666666667 0.81083507845637 35.453 > 37 49 Cl 0.00000000000000 0.50000000000000 0.81083507845637 35.453 > 37 50 Cl 0.33333333333333 0.50000000000000 0.81083507845637 35.453 > 37 51 Cl 0.66666666666667 0.50000000000000 0.81083507845637 35.453 > 37 52 Cl 0.00000000000000 0.83333333333333 0.81083507845637 35.453 > 37 53 Cl 0.33333333333333 0.83333333333333 0.81083507845637 35.453 > 37 54 Cl 0.66666666666667 0.83333333333333 0.81083507845637 35.453 > 37 55 Cl 0.16666666666667 0.00000000000000 0.18916492154363 35.453 > 55 56 Cl 0.50000000000000 0.00000000000000 0.18916492154363 35.453 > 55 57 Cl 0.83333333333333 0.00000000000000 0.18916492154363 35.453 > 55 58 Cl 0.16666666666667 0.33333333333333 0.18916492154363 35.453 > 55 59 Cl 0.50000000000000 0.33333333333333 0.18916492154363 35.453 > 55 60 Cl 0.83333333333333 0.33333333333333 0.18916492154363 35.453 > 55 61 Cl 0.16666666666667 0.66666666666667 0.18916492154363 35.453 > 55 62 Cl 0.50000000000000 0.66666666666667 0.18916492154363 35.453 > 55 63 Cl 0.83333333333333 0.66666666666667 0.18916492154363 35.453 > 55 64 Cl 0.16666666666667 0.00000000000000 0.68916492154363 35.453 > 55 65 Cl 0.50000000000000 0.00000000000000 0.68916492154363 35.453 > 55 66 Cl 0.83333333333333 0.00000000000000 0.68916492154363 35.453 > 55 67 Cl 0.16666666666667 0.33333333333333 0.68916492154363 35.453 > 55 68 Cl 0.50000000000000 0.33333333333333 0.68916492154363 35.453 > 55 69 Cl 0.83333333333333 0.33333333333333 0.68916492154363 35.453 > 55 70 Cl 0.16666666666667 0.66666666666667 0.68916492154363 35.453 > 55 71 Cl 0.50000000000000 0.66666666666667 0.68916492154363 35.453 > 55 72 Cl 0.83333333333333 0.66666666666667 0.68916492154363 35.453 > 55 73 Th 0.16666666666667 0.00000000000000 0.41620182172817 232.038 > 73 74 Th 0.50000000000000 0.00000000000000 0.41620182172817 232.038 > 73 75 Th 0.83333333333333 0.00000000000000 0.41620182172817 232.038 > 73 76 Th 0.16666666666667 0.33333333333333 0.41620182172817 232.038 > 73 77 Th 0.50000000000000 0.33333333333333 0.41620182172817 232.038 > 73 78 Th 0.83333333333333 0.33333333333333 0.41620182172817 232.038 > 73 79 Th 0.16666666666667 0.66666666666667 0.41620182172817 232.038 > 73 80 Th 0.50000000000000 0.66666666666667 0.41620182172817 232.038 > 73 81 Th 0.83333333333333 0.66666666666667 0.41620182172817 232.038 > 73 82 Th 0.16666666666667 0.00000000000000 0.91620182172817 232.038 > 73 83 Th 0.50000000000000 0.00000000000000 0.91620182172817 232.038 > 73 84 Th 0.83333333333333 0.00000000000000 0.91620182172817 232.038 > 73 85 Th 0.16666666666667 0.33333333333333 0.91620182172817 232.038 > 73 86 Th 0.50000000000000 0.33333333333333 0.91620182172817 232.038 > 73 87 Th 0.83333333333333 0.33333333333333 0.91620182172817 232.038 > 73 88 Th 0.16666666666667 0.66666666666667 0.91620182172817 232.038 > 73 89 Th 0.50000000000000 0.66666666666667 0.91620182172817 232.038 > 73 90 Th 0.83333333333333 0.66666666666667 0.91620182172817 232.038 > 73 91 Th 0.00000000000000 0.16666666666667 0.08379817827183 232.038 > 91 92 Th 0.33333333333333 0.16666666666667 0.08379817827183 232.038 > 91 93 Th 0.66666666666667 0.16666666666667 0.08379817827183 232.038 > 91 94 Th 0.00000000000000 0.50000000000000 0.08379817827183 232.038 > 91 95 Th 0.33333333333333 0.50000000000000 0.08379817827183 232.038 > 91 96 Th 0.66666666666667 0.50000000000000 0.08379817827183 232.038 > 91 97 Th 0.00000000000000 0.83333333333333 0.08379817827183 232.038 > 91 98 Th 0.33333333333333 0.83333333333333 0.08379817827183 232.038 > 91 99 Th 0.66666666666667 0.83333333333333 0.08379817827183 232.038 > 91 100 Th 0.00000000000000 0.16666666666667 0.58379817827183 232.038 > 91 101 Th 0.33333333333333 0.16666666666667 0.58379817827183 232.038 > 91 102 Th 0.66666666666667 0.16666666666667 0.58379817827183 232.038 > 91 103 Th 0.00000000000000 0.50000000000000 0.58379817827183 232.038 > 91 104 Th 0.33333333333333 0.50000000000000 0.58379817827183 232.038 > 91 105 Th 0.66666666666667 0.50000000000000 0.58379817827183 232.038 > 91 106 Th 0.00000000000000 0.83333333333333 0.58379817827183 232.038 > 91 107 Th 0.33333333333333 0.83333333333333 0.58379817827183 232.038 > 91 108 Th 0.66666666666667 0.83333333333333 0.58379817827183 232.038 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4293777 0.0000000 0.0000000 0.0000000 6.4293777 0.0000000 0.0000000 0.0000000 5.5456715 -------------------------- Born effective charges -------------------------- 1 N -4.3098265 0.0000000 0.0000000 0.0000000 -4.3098265 0.0000000 0.0000000 0.0000000 -2.4689219 2 N -4.3098265 0.0000000 0.0000000 0.0000000 -4.3098265 0.0000000 0.0000000 0.0000000 -2.4689219 3 Cl -1.5138953 0.0000000 0.0000000 0.0000000 -1.5138953 0.0000000 0.0000000 0.0000000 -1.7718163 4 Cl -1.5138953 0.0000000 0.0000000 0.0000000 -1.5138953 0.0000000 0.0000000 0.0000000 -1.7718163 5 Th 5.8237218 0.0000000 0.0000000 0.0000000 5.8237218 0.0000000 0.0000000 0.0000000 4.2407382 6 Th 5.8237218 0.0000000 0.0000000 0.0000000 5.8237218 0.0000000 0.0000000 0.0000000 4.2407382 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:44:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:44:29]------------------------- 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 4.050041219999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.050041219999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.883770790000000 Atomic positions (fractional): 1 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 2 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 3 Cl 0.00000000000000 0.50000000000000 0.62167015691274 35.453 4 Cl 0.50000000000000 0.00000000000000 0.37832984308726 35.453 5 Th 0.50000000000000 0.00000000000000 0.83240364345634 232.038 6 Th 0.00000000000000 0.50000000000000 0.16759635654366 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.150123659999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.150123659999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.767541580000000 Atomic positions (fractional): 1 N 0.16666666666667 0.16666666666667 0.00000000000000 14.007 > 1 2 N 0.50000000000000 0.16666666666667 0.00000000000000 14.007 > 1 3 N 0.83333333333333 0.16666666666667 0.00000000000000 14.007 > 1 4 N 0.16666666666667 0.50000000000000 0.00000000000000 14.007 > 1 5 N 0.50000000000000 0.50000000000000 0.00000000000000 14.007 > 1 6 N 0.83333333333333 0.50000000000000 0.00000000000000 14.007 > 1 7 N 0.16666666666667 0.83333333333333 0.00000000000000 14.007 > 1 8 N 0.50000000000000 0.83333333333333 0.00000000000000 14.007 > 1 9 N 0.83333333333333 0.83333333333333 0.00000000000000 14.007 > 1 10 N 0.16666666666667 0.16666666666667 0.50000000000000 14.007 > 1 11 N 0.50000000000000 0.16666666666667 0.50000000000000 14.007 > 1 12 N 0.83333333333333 0.16666666666667 0.50000000000000 14.007 > 1 13 N 0.16666666666667 0.50000000000000 0.50000000000000 14.007 > 1 14 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 1 15 N 0.83333333333333 0.50000000000000 0.50000000000000 14.007 > 1 16 N 0.16666666666667 0.83333333333333 0.50000000000000 14.007 > 1 17 N 0.50000000000000 0.83333333333333 0.50000000000000 14.007 > 1 18 N 0.83333333333333 0.83333333333333 0.50000000000000 14.007 > 1 19 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 19 20 N 0.33333333333333 0.00000000000000 0.00000000000000 14.007 > 19 21 N 0.66666666666667 0.00000000000000 0.00000000000000 14.007 > 19 22 N 0.00000000000000 0.33333333333333 0.00000000000000 14.007 > 19 23 N 0.33333333333333 0.33333333333333 0.00000000000000 14.007 > 19 24 N 0.66666666666667 0.33333333333333 0.00000000000000 14.007 > 19 25 N 0.00000000000000 0.66666666666667 0.00000000000000 14.007 > 19 26 N 0.33333333333333 0.66666666666667 0.00000000000000 14.007 > 19 27 N 0.66666666666667 0.66666666666667 0.00000000000000 14.007 > 19 28 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 19 29 N 0.33333333333333 0.00000000000000 0.50000000000000 14.007 > 19 30 N 0.66666666666667 0.00000000000000 0.50000000000000 14.007 > 19 31 N 0.00000000000000 0.33333333333333 0.50000000000000 14.007 > 19 32 N 0.33333333333333 0.33333333333333 0.50000000000000 14.007 > 19 33 N 0.66666666666667 0.33333333333333 0.50000000000000 14.007 > 19 34 N 0.00000000000000 0.66666666666667 0.50000000000000 14.007 > 19 35 N 0.33333333333333 0.66666666666667 0.50000000000000 14.007 > 19 36 N 0.66666666666667 0.66666666666667 0.50000000000000 14.007 > 19 37 Cl 0.00000000000000 0.16666666666667 0.31083507845637 35.453 > 37 38 Cl 0.33333333333333 0.16666666666667 0.31083507845637 35.453 > 37 39 Cl 0.66666666666667 0.16666666666667 0.31083507845637 35.453 > 37 40 Cl 0.00000000000000 0.50000000000000 0.31083507845637 35.453 > 37 41 Cl 0.33333333333333 0.50000000000000 0.31083507845637 35.453 > 37 42 Cl 0.66666666666667 0.50000000000000 0.31083507845637 35.453 > 37 43 Cl 0.00000000000000 0.83333333333333 0.31083507845637 35.453 > 37 44 Cl 0.33333333333333 0.83333333333333 0.31083507845637 35.453 > 37 45 Cl 0.66666666666667 0.83333333333333 0.31083507845637 35.453 > 37 46 Cl 0.00000000000000 0.16666666666667 0.81083507845637 35.453 > 37 47 Cl 0.33333333333333 0.16666666666667 0.81083507845637 35.453 > 37 48 Cl 0.66666666666667 0.16666666666667 0.81083507845637 35.453 > 37 49 Cl 0.00000000000000 0.50000000000000 0.81083507845637 35.453 > 37 50 Cl 0.33333333333333 0.50000000000000 0.81083507845637 35.453 > 37 51 Cl 0.66666666666667 0.50000000000000 0.81083507845637 35.453 > 37 52 Cl 0.00000000000000 0.83333333333333 0.81083507845637 35.453 > 37 53 Cl 0.33333333333333 0.83333333333333 0.81083507845637 35.453 > 37 54 Cl 0.66666666666667 0.83333333333333 0.81083507845637 35.453 > 37 55 Cl 0.16666666666667 0.00000000000000 0.18916492154363 35.453 > 55 56 Cl 0.50000000000000 0.00000000000000 0.18916492154363 35.453 > 55 57 Cl 0.83333333333333 0.00000000000000 0.18916492154363 35.453 > 55 58 Cl 0.16666666666667 0.33333333333333 0.18916492154363 35.453 > 55 59 Cl 0.50000000000000 0.33333333333333 0.18916492154363 35.453 > 55 60 Cl 0.83333333333333 0.33333333333333 0.18916492154363 35.453 > 55 61 Cl 0.16666666666667 0.66666666666667 0.18916492154363 35.453 > 55 62 Cl 0.50000000000000 0.66666666666667 0.18916492154363 35.453 > 55 63 Cl 0.83333333333333 0.66666666666667 0.18916492154363 35.453 > 55 64 Cl 0.16666666666667 0.00000000000000 0.68916492154363 35.453 > 55 65 Cl 0.50000000000000 0.00000000000000 0.68916492154363 35.453 > 55 66 Cl 0.83333333333333 0.00000000000000 0.68916492154363 35.453 > 55 67 Cl 0.16666666666667 0.33333333333333 0.68916492154363 35.453 > 55 68 Cl 0.50000000000000 0.33333333333333 0.68916492154363 35.453 > 55 69 Cl 0.83333333333333 0.33333333333333 0.68916492154363 35.453 > 55 70 Cl 0.16666666666667 0.66666666666667 0.68916492154363 35.453 > 55 71 Cl 0.50000000000000 0.66666666666667 0.68916492154363 35.453 > 55 72 Cl 0.83333333333333 0.66666666666667 0.68916492154363 35.453 > 55 73 Th 0.16666666666667 0.00000000000000 0.41620182172817 232.038 > 73 74 Th 0.50000000000000 0.00000000000000 0.41620182172817 232.038 > 73 75 Th 0.83333333333333 0.00000000000000 0.41620182172817 232.038 > 73 76 Th 0.16666666666667 0.33333333333333 0.41620182172817 232.038 > 73 77 Th 0.50000000000000 0.33333333333333 0.41620182172817 232.038 > 73 78 Th 0.83333333333333 0.33333333333333 0.41620182172817 232.038 > 73 79 Th 0.16666666666667 0.66666666666667 0.41620182172817 232.038 > 73 80 Th 0.50000000000000 0.66666666666667 0.41620182172817 232.038 > 73 81 Th 0.83333333333333 0.66666666666667 0.41620182172817 232.038 > 73 82 Th 0.16666666666667 0.00000000000000 0.91620182172817 232.038 > 73 83 Th 0.50000000000000 0.00000000000000 0.91620182172817 232.038 > 73 84 Th 0.83333333333333 0.00000000000000 0.91620182172817 232.038 > 73 85 Th 0.16666666666667 0.33333333333333 0.91620182172817 232.038 > 73 86 Th 0.50000000000000 0.33333333333333 0.91620182172817 232.038 > 73 87 Th 0.83333333333333 0.33333333333333 0.91620182172817 232.038 > 73 88 Th 0.16666666666667 0.66666666666667 0.91620182172817 232.038 > 73 89 Th 0.50000000000000 0.66666666666667 0.91620182172817 232.038 > 73 90 Th 0.83333333333333 0.66666666666667 0.91620182172817 232.038 > 73 91 Th 0.00000000000000 0.16666666666667 0.08379817827183 232.038 > 91 92 Th 0.33333333333333 0.16666666666667 0.08379817827183 232.038 > 91 93 Th 0.66666666666667 0.16666666666667 0.08379817827183 232.038 > 91 94 Th 0.00000000000000 0.50000000000000 0.08379817827183 232.038 > 91 95 Th 0.33333333333333 0.50000000000000 0.08379817827183 232.038 > 91 96 Th 0.66666666666667 0.50000000000000 0.08379817827183 232.038 > 91 97 Th 0.00000000000000 0.83333333333333 0.08379817827183 232.038 > 91 98 Th 0.33333333333333 0.83333333333333 0.08379817827183 232.038 > 91 99 Th 0.66666666666667 0.83333333333333 0.08379817827183 232.038 > 91 100 Th 0.00000000000000 0.16666666666667 0.58379817827183 232.038 > 91 101 Th 0.33333333333333 0.16666666666667 0.58379817827183 232.038 > 91 102 Th 0.66666666666667 0.16666666666667 0.58379817827183 232.038 > 91 103 Th 0.00000000000000 0.50000000000000 0.58379817827183 232.038 > 91 104 Th 0.33333333333333 0.50000000000000 0.58379817827183 232.038 > 91 105 Th 0.66666666666667 0.50000000000000 0.58379817827183 232.038 > 91 106 Th 0.00000000000000 0.83333333333333 0.58379817827183 232.038 > 91 107 Th 0.33333333333333 0.83333333333333 0.58379817827183 232.038 > 91 108 Th 0.66666666666667 0.83333333333333 0.58379817827183 232.038 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.4293777 0.0000000 0.0000000 0.0000000 6.4293777 0.0000000 0.0000000 0.0000000 5.5456715 -------------------------- Born effective charges -------------------------- 1 N -4.3098265 0.0000000 0.0000000 0.0000000 -4.3098265 0.0000000 0.0000000 0.0000000 -2.4689219 2 N -4.3098265 0.0000000 0.0000000 0.0000000 -4.3098265 0.0000000 0.0000000 0.0000000 -2.4689219 3 Cl -1.5138953 0.0000000 0.0000000 0.0000000 -1.5138953 0.0000000 0.0000000 0.0000000 -1.7718163 4 Cl -1.5138953 0.0000000 0.0000000 0.0000000 -1.5138953 0.0000000 0.0000000 0.0000000 -1.7718163 5 Th 5.8237218 0.0000000 0.0000000 0.0000000 5.8237218 0.0000000 0.0000000 0.0000000 4.2407382 6 Th 5.8237218 0.0000000 0.0000000 0.0000000 5.8237218 0.0000000 0.0000000 0.0000000 4.2407382 ---------------------------------------------------------------------------- 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 (xx) 0.00000000 (xx) --------------------------- 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: 0.86, Number of G-points: 295, Lambda: 0.22 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: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 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 2.847 ( 0.000 0.000 -0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 3.456 ( -0.000 0.000 0.000) 0.000 3.456 ( 0.000 -0.000 0.000) 0.000 4.756 ( 0.000 0.000 0.000) 0.000 5.131 ( -0.000 0.000 -0.000) 0.000 5.131 ( -0.000 0.000 -0.000) 0.000 5.371 ( 0.000 0.000 0.000) 0.000 6.331 ( -0.000 0.000 0.000) 0.000 11.625 ( 0.000 0.000 0.000) 0.000 11.625 ( 0.000 0.000 0.000) 0.000 11.879 ( -0.000 0.000 0.000) 0.000 16.489 ( -0.000 0.000 0.000) 0.000 16.489 ( -0.000 0.000 0.000) 0.000 16.968 ( 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: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 20.023 0.000 0.000) 20.023 0.665 ( 31.559 0.000 0.000) 31.559 0.964 ( 45.361 0.000 0.000) 45.361 2.901 ( 5.132 0.000 0.000) 5.132 3.442 ( -1.404 0.000 0.000) 1.404 3.608 ( 13.864 0.000 0.000) 13.864 3.824 ( -1.534 0.000 0.000) 1.534 4.694 ( -5.272 0.000 0.000) 5.272 5.101 ( -2.930 0.000 0.000) 2.930 5.185 ( 4.561 0.000 0.000) 4.561 5.343 ( -2.684 0.000 0.000) 2.684 6.309 ( -2.044 0.000 0.000) 2.044 11.723 ( 9.438 0.000 0.000) 9.438 11.874 ( -0.429 0.000 0.000) 0.429 16.112 ( -27.476 0.000 0.000) 27.476 16.420 ( -6.671 0.000 0.000) 6.671 17.251 ( 18.465 0.000 0.000) 18.465 17.804 ( 3.177 0.000 0.000) 3.177 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 24.649 0.000 0.000) 24.649 1.285 ( 28.387 0.000 0.000) 28.387 1.834 ( 38.390 0.000 0.000) 38.390 3.053 ( 9.434 0.000 0.000) 9.434 3.398 ( -2.841 0.000 0.000) 2.841 3.792 ( -1.173 0.000 0.000) 1.173 3.973 ( 20.092 0.000 0.000) 20.092 4.565 ( -6.745 0.000 0.000) 6.745 5.011 ( -5.752 0.000 0.000) 5.752 5.264 ( -4.694 0.000 0.000) 4.694 5.295 ( 5.891 0.000 0.000) 5.891 6.252 ( -3.390 0.000 0.000) 3.390 11.870 ( 0.410 0.000 0.000) 0.410 12.007 ( 17.975 0.000 0.000) 17.975 15.476 ( -33.703 0.000 0.000) 33.703 16.216 ( -13.115 0.000 0.000) 13.115 17.614 ( 16.283 0.000 0.000) 16.283 17.889 ( 4.776 0.000 0.000) 4.776 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 26.514 0.000 0.000) 26.514 1.824 ( 23.900 0.000 0.000) 23.900 2.509 ( 26.496 0.000 0.000) 26.496 3.280 ( 12.484 0.000 0.000) 12.484 3.324 ( -4.374 0.000 0.000) 4.374 3.785 ( 0.366 0.000 0.000) 0.366 4.316 ( 3.723 0.000 0.000) 3.723 4.494 ( 8.520 0.000 0.000) 8.520 4.865 ( -8.367 0.000 0.000) 8.367 5.170 ( -3.764 0.000 0.000) 3.764 5.422 ( 6.410 0.000 0.000) 6.410 6.173 ( -4.300 0.000 0.000) 4.300 11.906 ( 3.479 0.000 0.000) 3.479 12.451 ( 24.789 0.000 0.000) 24.789 14.748 ( -36.466 0.000 0.000) 36.466 15.883 ( -19.082 0.000 0.000) 19.082 17.908 ( 12.084 0.000 0.000) 12.084 17.989 ( 4.765 0.000 0.000) 4.765 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( 25.896 0.000 0.000) 25.896 2.266 ( 19.029 0.000 0.000) 19.029 2.912 ( 12.695 0.000 0.000) 12.695 3.217 ( -6.122 0.000 0.000) 6.122 3.557 ( 14.204 0.000 0.000) 14.204 3.786 ( -0.745 0.000 0.000) 0.745 4.200 ( -8.344 0.000 0.000) 8.344 4.669 ( -10.690 0.000 0.000) 10.690 4.814 ( 15.484 0.000 0.000) 15.484 5.138 ( 0.890 0.000 0.000) 0.890 5.559 ( 6.812 0.000 0.000) 6.812 6.075 ( -5.191 0.000 0.000) 5.191 12.031 ( 9.099 0.000 0.000) 9.099 13.011 ( 29.288 0.000 0.000) 29.288 13.999 ( -35.714 0.000 0.000) 35.714 15.436 ( -24.274 0.000 0.000) 24.274 18.080 ( 4.085 0.000 0.000) 4.085 18.105 ( 6.975 0.000 0.000) 6.975 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.412 ( 22.918 0.000 0.000) 22.918 2.610 ( 14.603 0.000 0.000) 14.603 3.024 ( -2.307 0.000 0.000) 2.307 3.070 ( -8.264 0.000 0.000) 8.264 3.773 ( 0.911 0.000 0.000) 0.911 3.856 ( 14.652 0.000 0.000) 14.652 4.022 ( -8.734 0.000 0.000) 8.734 4.428 ( -12.628 0.000 0.000) 12.628 5.072 ( 9.327 0.000 0.000) 9.327 5.184 ( 2.443 0.000 0.000) 2.443 5.699 ( 6.765 0.000 0.000) 6.765 5.960 ( -5.909 0.000 0.000) 5.909 12.294 ( 16.660 0.000 0.000) 16.660 13.302 ( -31.521 0.000 0.000) 31.521 13.639 ( 31.246 0.000 0.000) 31.246 14.892 ( -28.325 0.000 0.000) 28.325 18.155 ( 3.128 0.000 0.000) 3.128 18.197 ( 2.147 0.000 0.000) 2.147 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.823 ( -16.105 0.000 0.000) 16.105 2.823 ( 16.105 0.000 0.000) 16.105 2.872 ( -11.023 0.000 0.000) 11.023 2.872 ( 11.023 0.000 0.000) 11.023 3.856 ( -6.771 0.000 0.000) 6.771 3.856 ( 6.771 0.000 0.000) 6.771 4.153 ( -14.029 0.000 0.000) 14.029 4.153 ( 14.029 0.000 0.000) 14.029 5.192 ( -2.380 0.000 0.000) 2.380 5.192 ( 2.380 0.000 0.000) 2.380 5.834 ( -6.340 0.000 0.000) 6.340 5.834 ( 6.340 0.000 0.000) 6.340 12.720 ( -24.704 0.000 0.000) 24.704 12.720 ( 24.704 0.000 0.000) 24.704 14.281 ( -30.801 0.000 0.000) 30.801 14.281 ( 30.801 0.000 0.000) 30.801 18.203 ( -1.285 0.000 0.000) 1.285 18.203 ( 1.285 0.000 0.000) 1.285 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 14.300 14.300 0.000) 20.224 0.791 ( 18.642 18.642 0.000) 26.364 1.422 ( 32.051 32.051 0.000) 45.327 2.811 ( -1.413 -1.413 0.000) 1.998 3.555 ( 4.192 4.192 0.000) 5.928 3.629 ( 8.014 8.014 0.000) 11.334 3.934 ( 4.450 4.450 0.000) 6.293 4.619 ( -6.427 -6.427 0.000) 9.089 5.158 ( 1.161 1.161 0.000) 1.642 5.165 ( 1.618 1.618 0.000) 2.288 5.318 ( -2.386 -2.386 0.000) 3.375 6.291 ( -1.692 -1.692 0.000) 2.392 11.504 ( -3.126 -3.126 0.000) 4.421 11.947 ( 0.552 0.552 0.000) 0.780 15.899 ( -20.704 -20.704 0.000) 29.279 16.268 ( -10.752 -10.752 0.000) 15.206 17.453 ( 15.668 15.668 0.000) 22.157 17.978 ( 9.582 9.582 0.000) 13.551 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 22.545 8.400 0.000) 24.059 1.293 ( 26.733 4.541 0.000) 27.115 2.094 ( 31.465 20.844 0.000) 37.742 2.880 ( 6.932 -10.329 0.000) 12.440 3.530 ( -3.106 11.425 0.000) 11.840 3.969 ( 19.988 0.179 0.000) 19.989 3.980 ( 1.105 12.290 0.000) 12.339 4.461 ( -8.427 -8.769 0.000) 12.162 5.091 ( -4.442 6.426 0.000) 7.812 5.250 ( -3.926 -1.260 0.000) 4.123 5.282 ( 6.268 -1.316 0.000) 6.405 6.243 ( -2.965 -0.919 0.000) 3.104 11.638 ( 13.138 -15.987 0.000) 20.693 11.947 ( 1.146 -4.570 0.000) 4.711 15.338 ( -31.935 -13.619 0.000) 34.718 16.011 ( -14.819 -17.215 0.000) 22.715 17.790 ( 16.045 14.768 0.000) 21.807 18.135 ( 6.248 18.570 0.000) 19.593 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 25.469 5.435 0.000) 26.042 1.824 ( 24.245 1.459 0.000) 24.289 2.661 ( 22.543 12.932 0.000) 25.989 3.066 ( 10.678 -13.852 0.000) 17.490 3.447 ( -4.833 10.929 0.000) 11.950 4.006 ( 1.580 14.739 0.000) 14.823 4.236 ( -6.411 -8.468 0.000) 10.621 4.426 ( 16.474 -3.002 0.000) 16.745 4.981 ( -6.162 8.662 0.000) 10.630 5.177 ( -2.578 0.816 0.000) 2.705 5.414 ( 6.604 -0.765 0.000) 6.648 6.171 ( -4.047 -0.250 0.000) 4.055 11.854 ( 5.159 -4.665 0.000) 6.955 12.152 ( 21.178 -24.387 0.000) 32.299 14.634 ( -35.688 -11.176 0.000) 37.397 15.648 ( -20.497 -20.716 0.000) 29.143 18.088 ( 12.554 15.496 0.000) 19.943 18.248 ( 4.826 21.457 0.000) 21.993 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 24.996 3.575 0.000) 25.251 2.275 ( 19.364 1.451 0.000) 19.418 3.005 ( 11.209 7.372 0.000) 13.416 3.291 ( 9.975 -14.623 0.000) 17.701 3.331 ( -6.427 10.202 0.000) 12.058 4.044 ( -10.230 -12.548 0.000) 16.190 4.047 ( 2.753 15.071 0.000) 15.320 4.719 ( 3.297 2.308 0.000) 4.024 4.893 ( 3.811 7.831 0.000) 8.709 5.166 ( 1.592 2.825 0.000) 3.243 5.553 ( 6.900 -0.505 0.000) 6.919 6.076 ( -5.149 0.041 0.000) 5.149 11.974 ( 8.205 -5.583 0.000) 9.924 12.688 ( 29.179 -27.714 0.000) 40.243 13.898 ( -35.170 -9.879 0.000) 36.532 15.171 ( -25.626 -23.514 0.000) 34.779 18.298 ( 7.722 16.794 0.000) 18.485 18.335 ( 3.669 21.837 0.000) 22.143 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( 21.181 1.464 0.000) 21.232 2.614 ( 13.249 0.934 0.000) 13.281 3.120 ( -0.675 8.286 0.000) 8.314 3.186 ( -7.555 10.151 0.000) 12.653 3.454 ( 7.077 -16.833 0.000) 18.260 3.831 ( -10.340 -14.266 0.000) 17.619 4.153 ( 8.027 15.022 0.000) 17.033 4.584 ( -10.192 10.942 0.000) 14.953 5.092 ( 9.192 2.034 0.000) 9.414 5.216 ( 2.205 3.119 0.000) 3.820 5.696 ( 6.848 -0.348 0.000) 6.857 5.961 ( -5.984 0.005 0.000) 5.984 12.220 ( 16.038 -7.298 0.000) 17.621 13.211 ( -31.107 -8.955 0.000) 32.370 13.319 ( 31.596 -27.978 0.000) 42.203 14.602 ( -29.448 -25.839 0.000) 39.177 18.399 ( 2.455 21.152 0.000) 21.294 18.407 ( 3.011 18.338 0.000) 18.583 ======================= Grid point 19 (13/112) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.739 ( -5.762 -2.098 0.000) 6.132 2.739 ( 5.762 -2.098 0.000) 6.132 3.063 ( -1.276 12.075 0.000) 12.143 3.063 ( 1.276 12.075 0.000) 12.143 3.625 ( -9.434 -15.652 0.000) 18.275 3.625 ( 9.434 -15.652 0.000) 18.275 4.359 ( -11.156 13.370 0.000) 17.414 4.359 ( 11.156 13.370 0.000) 17.414 5.216 ( -2.787 2.369 0.000) 3.658 5.216 ( 2.787 2.369 0.000) 3.658 5.832 ( -6.439 -0.169 0.000) 6.441 5.832 ( 6.439 -0.169 0.000) 6.441 12.637 ( -24.313 -8.229 0.000) 25.668 12.637 ( 24.313 -8.229 0.000) 25.668 13.972 ( -31.529 -27.377 0.000) 41.757 13.972 ( 31.529 -27.377 0.000) 41.757 18.431 ( -0.452 19.886 0.000) 19.891 18.431 ( 0.452 19.886 0.000) 19.891 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 17.504 17.504 0.000) 24.754 1.525 ( 17.016 17.016 0.000) 24.064 2.564 ( 22.986 22.986 0.000) 32.507 2.760 ( -0.911 -0.911 0.000) 1.289 3.732 ( 3.606 3.606 0.000) 5.099 4.067 ( 12.566 12.566 0.000) 17.771 4.177 ( 6.526 6.526 0.000) 9.229 4.248 ( -11.242 -11.242 0.000) 15.899 5.219 ( 1.760 1.760 0.000) 2.489 5.222 ( -1.211 -1.211 0.000) 1.713 5.258 ( 2.795 2.795 0.000) 3.953 6.213 ( -1.967 -1.967 0.000) 2.781 11.461 ( 0.688 0.688 0.000) 0.973 11.837 ( -5.444 -5.444 0.000) 7.699 14.916 ( -26.676 -26.676 0.000) 37.726 15.603 ( -21.491 -21.491 0.000) 30.393 18.132 ( 17.037 17.037 0.000) 24.093 18.485 ( 14.082 14.082 0.000) 19.915 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 22.274 12.832 0.000) 25.705 1.931 ( 21.072 9.223 0.000) 23.002 2.809 ( 5.313 -6.371 0.000) 8.296 3.000 ( 17.995 14.836 0.000) 23.322 3.697 ( -4.723 10.763 0.000) 11.754 4.003 ( -12.010 -12.735 0.000) 17.505 4.265 ( 2.648 9.637 0.000) 9.994 4.427 ( 18.928 3.716 0.000) 19.289 5.163 ( -4.006 8.537 0.000) 9.430 5.214 ( 0.816 3.066 0.000) 3.172 5.392 ( 7.088 -1.373 0.000) 7.220 6.159 ( -3.351 -0.945 0.000) 3.482 11.638 ( 13.473 -20.161 0.000) 24.248 11.764 ( 0.905 -5.035 0.000) 5.115 14.288 ( -33.204 -22.282 0.000) 39.987 15.128 ( -24.928 -28.113 0.000) 37.573 18.458 ( 14.191 18.882 0.000) 23.620 18.711 ( 8.224 21.013 0.000) 22.565 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( 22.467 9.302 0.000) 24.317 2.347 ( 18.572 5.797 0.000) 19.455 2.946 ( 7.667 -10.862 0.000) 13.295 3.279 ( 8.414 10.876 0.000) 13.751 3.574 ( -6.887 11.365 0.000) 13.289 3.757 ( -11.772 -14.086 0.000) 18.358 4.318 ( 3.429 11.078 0.000) 11.596 4.768 ( 11.923 3.450 0.000) 12.412 5.083 ( -2.359 9.567 0.000) 9.853 5.257 ( 3.017 6.006 0.000) 6.721 5.538 ( 7.146 -0.998 0.000) 7.215 6.074 ( -4.939 -0.324 0.000) 4.950 11.762 ( 5.666 -18.264 0.000) 19.123 12.106 ( 24.842 -21.302 0.000) 32.724 13.592 ( -33.646 -19.818 0.000) 39.049 14.573 ( -28.876 -32.533 0.000) 43.500 18.704 ( 9.585 20.929 0.000) 23.019 18.838 ( 4.468 24.454 0.000) 24.859 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( 18.078 6.006 0.000) 19.049 2.665 ( 11.457 4.004 0.000) 12.137 3.115 ( 8.708 -13.352 0.000) 15.941 3.342 ( -1.245 10.293 0.000) 10.368 3.426 ( -7.164 10.855 0.000) 13.006 3.523 ( -10.891 -13.779 0.000) 17.563 4.435 ( 7.999 12.465 0.000) 14.811 4.803 ( -6.384 10.041 0.000) 11.899 5.163 ( 7.929 4.982 0.000) 9.364 5.311 ( 1.448 6.034 0.000) 6.205 5.685 ( 7.072 -0.726 0.000) 7.110 5.959 ( -6.125 -0.222 0.000) 6.129 11.971 ( 14.910 -17.968 0.000) 23.349 12.671 ( 29.428 -30.182 0.000) 42.155 12.930 ( -30.141 -18.379 0.000) 35.303 13.950 ( -31.312 -34.895 0.000) 46.884 18.852 ( 4.870 22.930 0.000) 23.442 18.902 ( 1.786 25.319 0.000) 25.382 ======================= Grid point 32 (18/112) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.752 ( -4.782 3.007 0.000) 5.649 2.752 ( 4.782 3.007 0.000) 5.649 3.298 ( -7.596 -9.621 0.000) 12.258 3.298 ( 7.596 -9.621 0.000) 12.258 3.329 ( -4.156 7.497 0.000) 8.572 3.329 ( 4.156 7.497 0.000) 8.572 4.626 ( -9.749 12.305 0.000) 15.699 4.626 ( 9.749 12.305 0.000) 15.699 5.291 ( -3.716 4.907 0.000) 6.155 5.291 ( 3.716 4.907 0.000) 6.155 5.827 ( -6.688 -0.438 0.000) 6.702 5.827 ( 6.688 -0.438 0.000) 6.702 12.371 ( -23.680 -17.880 0.000) 29.672 12.371 ( 23.680 -17.880 0.000) 29.672 13.301 ( -31.439 -34.391 0.000) 46.596 13.301 ( 31.439 -34.391 0.000) 46.596 18.911 ( -1.052 24.571 0.000) 24.593 18.911 ( 1.052 24.571 0.000) 24.593 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 18.020 18.020 0.000) 25.484 2.189 ( 14.978 14.978 0.000) 21.182 2.732 ( -0.455 -0.455 0.000) 0.643 3.304 ( 12.963 12.963 0.000) 18.332 3.710 ( -11.988 -11.988 0.000) 16.954 3.838 ( -0.829 -0.829 0.000) 1.173 4.409 ( 5.083 5.083 0.000) 7.189 4.607 ( 13.064 13.064 0.000) 18.475 5.299 ( 2.133 2.133 0.000) 3.016 5.300 ( 4.932 4.932 0.000) 6.975 5.383 ( 3.155 3.155 0.000) 4.462 6.127 ( -2.383 -2.383 0.000) 3.370 11.335 ( -8.649 -8.649 0.000) 12.231 11.735 ( 2.530 2.530 0.000) 3.577 13.741 ( -29.911 -29.911 0.000) 42.301 14.526 ( -30.193 -30.193 0.000) 42.699 18.825 ( 16.256 16.256 0.000) 22.989 19.069 ( 13.645 13.645 0.000) 19.297 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( 18.631 13.697 0.000) 23.124 2.501 ( 14.096 7.959 0.000) 16.187 2.783 ( 5.213 -3.537 0.000) 6.300 3.455 ( -11.871 -13.407 0.000) 17.907 3.500 ( 5.711 9.417 0.000) 11.013 3.771 ( -5.322 5.384 0.000) 7.571 4.515 ( 6.113 8.620 0.000) 10.568 4.889 ( 12.297 8.539 0.000) 14.971 5.268 ( -2.422 8.184 0.000) 8.535 5.399 ( 4.210 7.240 0.000) 8.375 5.513 ( 7.317 -1.297 0.000) 7.431 6.057 ( -4.397 -1.468 0.000) 4.636 11.285 ( 3.808 -21.725 0.000) 22.056 11.879 ( 11.352 -5.079 0.000) 12.436 13.099 ( -31.561 -27.239 0.000) 41.689 13.888 ( -31.674 -33.476 0.000) 46.085 19.113 ( 11.533 18.161 0.000) 21.513 19.280 ( 7.224 17.897 0.000) 19.300 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.653 ( 13.502 8.387 0.000) 15.894 2.727 ( 7.657 -1.715 0.000) 7.847 2.935 ( 8.433 -0.231 0.000) 8.436 3.235 ( -9.270 -11.349 0.000) 14.654 3.547 ( -0.214 8.745 0.000) 8.748 3.647 ( -6.094 7.985 0.000) 10.045 4.674 ( 9.084 10.969 0.000) 14.242 5.004 ( -2.660 9.710 0.000) 10.068 5.291 ( 5.758 7.094 0.000) 9.136 5.453 ( 0.624 7.368 0.000) 7.394 5.665 ( 7.359 -1.186 0.000) 7.454 5.948 ( -6.099 -0.987 0.000) 6.179 11.489 ( 15.727 -25.887 0.000) 30.290 12.193 ( 18.971 -16.991 0.000) 25.467 12.468 ( -29.327 -25.546 0.000) 38.894 13.240 ( -30.630 -33.288 0.000) 45.236 19.298 ( 6.471 19.673 0.000) 20.710 19.377 ( 2.395 20.084 0.000) 20.227 ======================= Grid point 45 (22/112) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.810 ( -0.838 -0.550 0.000) 1.002 2.810 ( 0.838 -0.550 0.000) 1.002 3.081 ( -6.075 -3.892 0.000) 7.215 3.081 ( 6.075 -3.892 0.000) 7.215 3.553 ( -2.212 9.293 0.000) 9.553 3.553 ( 2.212 9.293 0.000) 9.553 4.866 ( -8.939 11.170 0.000) 14.307 4.866 ( 8.939 11.170 0.000) 14.307 5.414 ( -4.495 6.719 0.000) 8.084 5.414 ( 4.495 6.719 0.000) 8.084 5.813 ( -6.929 -0.971 0.000) 6.997 5.813 ( 6.929 -0.971 0.000) 6.997 11.909 ( -24.469 -25.608 0.000) 35.418 11.909 ( 24.469 -25.608 0.000) 35.418 12.654 ( -25.757 -27.694 0.000) 37.821 12.654 ( 25.757 -27.694 0.000) 37.821 19.383 ( -1.869 20.485 0.000) 20.570 19.383 ( 1.869 20.485 0.000) 20.570 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.590 ( 1.123 1.123 0.000) 1.588 2.596 ( 12.654 12.654 0.000) 17.895 2.862 ( 9.845 9.845 0.000) 13.923 3.214 ( -9.263 -9.263 0.000) 13.100 3.643 ( 4.368 4.368 0.000) 6.178 3.809 ( -1.128 -1.128 0.000) 1.595 4.695 ( 9.179 9.179 0.000) 12.981 5.092 ( 9.858 9.858 0.000) 13.941 5.393 ( 2.412 2.412 0.000) 3.411 5.515 ( 3.429 3.429 0.000) 4.849 5.532 ( 5.176 5.176 0.000) 7.320 6.007 ( -3.488 -3.488 0.000) 4.933 10.990 ( -5.968 -5.968 0.000) 8.440 11.834 ( 0.575 0.575 0.000) 0.813 12.513 ( -28.776 -28.776 0.000) 40.695 13.208 ( -32.300 -32.300 0.000) 45.679 19.435 ( 12.982 12.982 0.000) 18.359 19.570 ( 10.358 10.358 0.000) 14.648 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.621 ( 2.471 -5.223 0.000) 5.778 2.750 ( 0.778 -1.467 0.000) 1.661 3.069 ( 8.539 9.391 0.000) 12.693 3.126 ( 1.396 2.667 0.000) 3.010 3.688 ( 0.554 4.912 0.000) 4.943 3.755 ( -3.369 2.730 0.000) 4.337 4.894 ( 9.941 10.520 0.000) 14.474 5.204 ( -1.251 9.541 0.000) 9.622 5.433 ( 4.781 5.793 0.000) 7.511 5.595 ( 0.562 5.801 0.000) 5.828 5.642 ( 7.222 -0.458 0.000) 7.236 5.913 ( -5.547 -2.468 0.000) 6.071 11.048 ( 11.268 -14.700 0.000) 18.522 11.909 ( 7.010 -11.331 0.000) 13.324 11.937 ( -27.040 -24.641 0.000) 36.583 12.588 ( -26.804 -29.985 0.000) 40.219 19.644 ( 7.287 13.767 0.000) 15.577 19.715 ( 3.918 12.647 0.000) 13.240 ======================= Grid point 58 (25/112) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.692 ( -4.138 -7.563 0.000) 8.621 2.692 ( 4.138 -7.563 0.000) 8.621 3.167 ( -0.415 8.352 0.000) 8.362 3.167 ( 0.415 8.352 0.000) 8.362 3.700 ( -1.417 5.081 0.000) 5.275 3.700 ( 1.417 5.081 0.000) 5.275 5.088 ( -8.379 10.362 0.000) 13.326 5.088 ( 8.379 10.362 0.000) 13.326 5.550 ( -4.730 5.793 0.000) 7.479 5.550 ( 4.730 5.793 0.000) 7.479 5.786 ( -6.652 -1.421 0.000) 6.802 5.786 ( 6.652 -1.421 0.000) 6.802 11.414 ( -22.922 -20.330 0.000) 30.638 11.414 ( 22.922 -20.330 0.000) 30.638 12.142 ( -16.241 -22.634 0.000) 27.858 12.142 ( 16.241 -22.634 0.000) 27.858 19.736 ( -1.727 13.737 0.000) 13.845 19.736 ( 1.727 13.737 0.000) 13.845 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.552 ( -1.332 -1.332 0.000) 1.883 2.653 ( -5.520 -5.520 0.000) 7.806 3.249 ( 7.121 7.121 0.000) 10.071 3.256 ( 6.713 6.713 0.000) 9.494 3.753 ( 1.609 1.609 0.000) 2.276 3.776 ( -0.090 -0.090 0.000) 0.127 5.106 ( 9.919 9.919 0.000) 14.027 5.362 ( 3.227 3.227 0.000) 4.564 5.494 ( 2.316 2.316 0.000) 3.275 5.667 ( 0.528 0.528 0.000) 0.747 5.688 ( 4.580 4.580 0.000) 6.478 5.849 ( -3.498 -3.498 0.000) 4.946 10.924 ( 2.666 2.666 0.000) 3.770 11.485 ( -19.444 -19.444 0.000) 27.498 11.731 ( -5.286 -5.286 0.000) 7.476 12.035 ( -22.360 -22.360 0.000) 31.622 19.861 ( 7.339 7.339 0.000) 10.379 19.900 ( 5.537 5.537 0.000) 7.830 ======================= Grid point 71 (27/112) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.566 ( -2.585 -4.306 0.000) 5.022 2.566 ( 2.585 -4.306 0.000) 5.022 3.330 ( -0.210 6.368 0.000) 6.372 3.330 ( 0.210 6.368 0.000) 6.372 3.769 ( -0.386 1.915 0.000) 1.954 3.769 ( 0.386 1.915 0.000) 1.954 5.290 ( -7.495 9.060 0.000) 11.758 5.290 ( 7.495 9.060 0.000) 11.758 5.605 ( -5.843 -1.343 0.000) 5.995 5.605 ( 5.843 -1.343 0.000) 5.995 5.778 ( -3.689 1.144 0.000) 3.862 5.778 ( 3.689 1.144 0.000) 3.862 11.124 ( -15.133 -7.739 0.000) 16.997 11.124 ( 15.133 -7.739 0.000) 16.997 11.732 ( -6.584 -16.243 0.000) 17.527 11.732 ( 6.584 -16.243 0.000) 17.527 19.947 ( -0.981 6.735 0.000) 6.806 19.947 ( 0.981 6.735 0.000) 6.806 ======================= Grid point 90 (28/112) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.521 ( 0.000 0.000 0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.788 ( 0.000 0.000 0.000) 0.000 3.788 ( 0.000 0.000 0.000) 0.000 5.417 ( 0.000 0.000 0.000) 0.000 5.417 ( 0.000 0.000 0.000) 0.000 5.550 ( -0.000 -0.000 0.000) 0.000 5.550 ( 0.000 0.000 0.000) 0.000 5.799 ( 0.000 0.000 0.000) 0.000 5.799 ( 0.000 0.000 0.000) 0.000 11.059 ( 0.000 0.000 0.000) 0.000 11.059 ( 0.000 0.000 0.000) 0.000 11.545 ( 0.000 0.000 0.000) 0.000 11.545 ( 0.000 0.000 0.000) 0.000 20.016 ( 0.000 0.000 0.000) 0.000 20.016 ( 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: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( 0.000 0.000 17.688) 17.688 0.394 ( 0.000 0.000 17.688) 17.688 0.767 ( 0.000 0.000 35.645) 35.645 2.851 ( 0.000 0.000 0.343) 0.343 2.851 ( 0.000 0.000 0.343) 0.343 3.463 ( 0.000 0.000 0.619) 0.619 3.463 ( 0.000 0.000 0.619) 0.619 5.116 ( 0.000 0.000 -1.374) 1.374 5.116 ( 0.000 -0.000 -1.374) 1.374 5.235 ( 0.000 0.000 -12.091) 12.091 6.278 ( -0.000 0.000 -3.296) 3.296 6.617 ( -0.000 0.000 7.188) 7.188 11.626 ( 0.000 0.000 0.056) 0.056 11.626 ( 0.000 0.000 0.056) 0.056 11.876 ( -0.000 0.000 -0.275) 0.275 16.485 ( 0.000 0.000 -0.325) 0.325 16.485 ( 0.000 0.000 -0.325) 0.325 18.790 ( 0.000 0.000 0.190) 0.190 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 10.870 0.000 19.311) 22.160 0.767 ( 26.828 0.000 8.573) 28.164 1.138 ( 35.017 0.000 15.263) 38.198 2.903 ( 5.039 0.000 0.259) 5.046 3.258 ( 17.894 0.000 -23.184) 29.286 3.449 ( -1.359 0.000 0.656) 1.509 3.646 ( 15.852 0.000 0.300) 15.855 4.862 ( -19.021 0.000 -2.278) 19.157 5.086 ( -2.892 0.000 -1.338) 3.187 5.229 ( -0.545 0.000 -3.367) 3.411 5.734 ( -19.896 0.000 31.743) 37.463 6.300 ( -2.539 0.000 -0.452) 2.578 11.723 ( 9.417 0.000 0.037) 9.417 11.867 ( -0.459 0.000 -0.542) 0.710 14.609 ( 117.310 0.000 -98.835) 153.395 16.416 ( -6.658 0.000 -0.313) 6.666 16.461 ( 2.129 0.000 -6.537) 6.875 18.413 ( -23.513 0.000 12.549) 26.652 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 18.078 0.000 10.007) 20.663 1.332 ( 26.862 0.000 4.154) 27.181 1.899 ( 35.543 0.000 5.195) 35.921 3.052 ( 9.155 0.000 -0.044) 9.155 3.408 ( -2.645 0.000 0.833) 2.773 3.489 ( 6.605 0.000 -20.241) 21.292 4.030 ( 20.508 0.000 2.602) 20.673 4.549 ( -11.362 0.000 -3.055) 11.766 4.997 ( -5.683 0.000 -1.236) 5.816 5.203 ( -2.074 0.000 -2.144) 2.983 5.564 ( -2.249 0.000 17.976) 18.116 6.241 ( -3.319 0.000 -0.978) 3.460 11.863 ( 0.415 0.000 -0.595) 0.725 12.007 ( 17.944 0.000 -0.012) 17.944 15.391 ( -15.858 0.000 -8.518) 18.001 16.212 ( -13.094 0.000 -0.280) 13.097 16.942 ( 36.528 0.000 -42.600) 56.116 18.106 ( -6.088 0.000 8.261) 10.262 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 23.344 0.000 1.517) 23.393 1.849 ( 23.157 0.000 2.236) 23.265 2.530 ( 24.829 0.000 1.362) 24.866 3.256 ( 7.820 0.000 -1.471) 7.957 3.355 ( 0.180 0.000 2.075) 2.083 3.585 ( 3.428 0.000 -15.978) 16.342 4.342 ( -6.803 0.000 -1.025) 6.880 4.468 ( 18.557 0.000 0.527) 18.565 4.853 ( -8.277 0.000 -1.086) 8.347 5.158 ( -1.531 0.000 -0.348) 1.570 5.569 ( 2.202 0.000 11.198) 11.413 6.164 ( -4.168 0.000 -0.761) 4.237 11.901 ( 3.643 0.000 -0.469) 3.673 12.450 ( 24.760 0.000 -0.069) 24.760 14.800 ( -35.194 0.000 4.900) 35.533 15.881 ( -19.060 0.000 -0.238) 19.061 17.554 ( 22.199 0.000 -26.361) 34.463 18.092 ( 2.795 0.000 4.194) 5.040 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 24.329 0.000 -2.980) 24.511 2.279 ( 18.635 0.000 1.230) 18.676 2.900 ( 11.074 0.000 -1.486) 11.173 3.215 ( -5.772 0.000 -0.120) 5.774 3.563 ( 13.728 0.000 0.500) 13.737 3.635 ( 1.551 0.000 -12.608) 12.703 4.174 ( -8.671 0.000 -2.838) 9.124 4.659 ( -10.583 0.000 -0.902) 10.622 4.840 ( 15.894 0.000 2.764) 16.133 5.168 ( 2.581 0.000 2.651) 3.700 5.640 ( 4.433 0.000 6.596) 7.947 6.070 ( -4.962 0.000 -0.438) 4.982 12.032 ( 9.497 0.000 0.037) 9.497 13.010 ( 29.268 0.000 -0.115) 29.268 14.051 ( -36.289 0.000 4.732) 36.596 15.433 ( -24.257 0.000 -0.200) 24.258 17.893 ( 11.861 0.000 -13.628) 18.067 18.165 ( 3.338 0.000 2.190) 3.992 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.42 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( 22.185 0.000 -5.197) 22.786 2.618 ( 14.398 0.000 0.697) 14.415 2.976 ( -4.070 0.000 -4.676) 6.199 3.072 ( -8.152 0.000 0.215) 8.155 3.678 ( 3.809 0.000 -7.961) 8.825 3.855 ( 14.430 0.000 -0.062) 14.430 3.988 ( -9.218 0.000 -3.254) 9.776 4.421 ( -12.499 0.000 -0.683) 12.518 5.106 ( 9.859 0.000 3.350) 10.413 5.235 ( 2.746 0.000 4.423) 5.206 5.742 ( 5.283 0.000 3.524) 6.350 5.963 ( -5.386 0.000 0.176) 5.388 12.305 ( 17.256 0.000 0.968) 17.283 13.340 ( -32.219 0.000 3.442) 32.402 13.637 ( 31.235 0.000 -0.143) 31.235 14.890 ( -28.314 0.000 -0.174) 28.315 18.077 ( 6.556 0.000 -6.416) 9.173 18.205 ( 0.333 0.000 0.062) 0.338 ======================= Grid point 175 (35/112) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.754 ( -16.249 0.000 -6.012) 17.325 2.754 ( 16.249 0.000 -6.012) 17.325 2.877 ( -10.906 0.000 0.413) 10.913 2.877 ( 10.906 0.000 0.413) 10.913 3.806 ( -8.089 0.000 -4.562) 9.287 3.806 ( 8.089 0.000 -4.562) 9.287 4.148 ( -13.866 0.000 -0.414) 13.872 4.148 ( 13.866 0.000 -0.414) 13.872 5.239 ( -2.963 0.000 4.244) 5.176 5.239 ( 2.963 0.000 4.244) 5.176 5.852 ( -5.356 0.000 1.450) 5.549 5.852 ( 5.356 0.000 1.450) 5.549 12.744 ( -25.383 0.000 2.163) 25.475 12.744 ( 25.383 0.000 2.163) 25.475 14.279 ( -30.793 0.000 -0.158) 30.793 14.279 ( 30.793 0.000 -0.158) 30.793 18.176 ( -3.153 0.000 -2.470) 4.005 18.176 ( 3.153 0.000 -2.470) 4.005 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 7.491 7.491 18.244) 21.096 0.863 ( 16.191 16.191 6.175) 23.715 1.524 ( 28.899 28.899 8.630) 41.771 2.819 ( -1.262 -1.262 0.722) 1.925 3.435 ( 8.954 8.954 -15.840) 20.279 3.635 ( 7.988 7.988 0.525) 11.309 3.670 ( 9.549 9.549 -5.595) 14.618 4.674 ( -12.852 -12.852 -1.947) 18.280 5.149 ( 1.574 1.574 -1.462) 2.663 5.189 ( -2.226 -2.226 -2.485) 4.011 5.617 ( -6.705 -6.705 25.157) 26.885 6.280 ( -1.804 -1.804 -0.969) 2.729 11.521 ( -2.701 -2.701 1.518) 4.111 11.931 ( 0.270 0.270 -1.416) 1.467 15.380 ( 31.531 31.531 -51.986) 68.491 16.263 ( -10.788 -10.788 -0.416) 15.262 16.650 ( 21.879 21.879 -28.062) 41.772 18.286 ( -8.182 -8.182 9.819) 15.176 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.17 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 17.040 6.594 8.330) 20.081 1.329 ( 25.516 3.499 3.166) 25.949 2.146 ( 29.528 19.880 4.113) 35.833 2.882 ( 6.439 -9.577 0.185) 11.541 3.507 ( -1.201 10.246 -3.697) 10.959 3.738 ( 5.925 15.712 -12.679) 21.041 4.029 ( 20.022 0.327 1.747) 20.101 4.429 ( -10.618 -9.588 -3.327) 14.688 5.075 ( -5.374 4.787 -1.672) 7.389 5.194 ( -0.418 -0.063 -1.903) 1.949 5.535 ( -1.316 -2.544 16.808) 17.051 6.231 ( -2.941 -1.048 -1.118) 3.316 11.655 ( 12.927 -15.099 1.603) 19.941 11.928 ( 1.175 -4.933 -1.674) 5.340 15.337 ( -24.140 -8.563 0.121) 25.614 16.006 ( -14.641 -17.159 -0.466) 22.561 17.309 ( 32.519 29.294 -38.116) 58.038 18.199 ( 0.135 8.195 3.751) 9.013 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.25 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 22.679 4.981 0.913) 23.238 1.843 ( 23.651 0.892 1.582) 23.720 2.678 ( 21.018 12.507 1.033) 24.479 3.056 ( 9.924 -13.163 -1.095) 16.521 3.445 ( -4.330 10.841 -0.483) 11.683 3.845 ( 4.492 15.860 -11.944) 20.356 4.223 ( -9.041 -9.800 -2.069) 13.493 4.457 ( 19.851 -0.428 2.765) 20.047 4.953 ( -6.571 7.243 -1.951) 9.973 5.171 ( -0.819 1.695 -0.220) 1.895 5.553 ( 2.652 -1.570 10.584) 11.023 6.160 ( -3.951 -0.474 -0.985) 4.099 11.854 ( 4.507 -4.132 -0.073) 6.115 12.149 ( 21.829 -24.600 -0.192) 32.890 14.693 ( -35.402 -10.730 5.501) 37.399 15.645 ( -20.433 -20.712 -0.203) 29.095 17.847 ( 19.902 24.300 -22.113) 38.413 18.259 ( 4.645 14.560 1.653) 15.372 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.33 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( 23.555 3.582 -3.085) 24.024 2.284 ( 18.982 1.019 0.692) 19.022 2.992 ( 9.775 7.537 -1.471) 12.430 3.259 ( 8.523 -14.314 -3.196) 16.963 3.339 ( -5.698 10.884 0.658) 12.303 3.931 ( 3.354 10.424 -8.079) 13.608 4.040 ( -7.626 -6.426 -1.521) 10.088 4.757 ( -2.617 5.447 2.082) 6.392 4.871 ( 9.888 4.509 -0.505) 10.879 5.192 ( 2.897 2.521 2.223) 4.438 5.630 ( 4.630 -0.963 6.200) 7.798 6.068 ( -4.922 -0.222 -0.697) 4.976 11.973 ( 8.530 -5.727 -0.061) 10.275 12.689 ( 29.135 -27.473 0.051) 40.045 13.949 ( -35.854 -9.998 4.638) 37.510 15.170 ( -25.607 -23.485 -0.145) 34.746 18.155 ( 10.859 22.403 -12.067) 27.666 18.356 ( 4.193 16.764 1.149) 17.319 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.42 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.360 ( 20.486 1.608 -5.098) 21.172 2.613 ( 12.334 0.199 -0.431) 12.343 3.073 ( -1.837 8.767 -3.900) 9.769 3.202 ( -7.163 10.769 1.009) 12.973 3.417 ( 7.671 -15.180 -3.268) 17.320 3.809 ( -10.153 -13.166 -2.004) 16.746 4.112 ( 9.712 14.748 -3.273) 17.959 4.576 ( -10.742 11.209 -1.033) 15.560 5.120 ( 9.995 1.436 2.946) 10.518 5.260 ( 2.524 2.476 3.800) 5.191 5.735 ( 5.400 -0.687 3.228) 6.329 5.960 ( -5.461 -0.256 -0.072) 5.467 12.230 ( 16.618 -7.464 0.816) 18.236 13.244 ( -29.512 -9.919 2.978) 31.276 13.321 ( 29.249 -27.073 0.256) 39.856 14.601 ( -29.436 -25.802 -0.123) 39.143 18.321 ( 5.707 21.186 -6.121) 22.779 18.414 ( 1.190 18.245 -0.291) 18.286 ======================= Grid point 188 (41/112) ======================= q-point: (-0.50 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.687 ( -8.414 -2.091 -4.786) 9.903 2.687 ( 8.414 -2.091 -4.786) 9.903 3.057 ( -4.702 12.508 -0.375) 13.367 3.057 ( 4.702 12.508 -0.375) 13.367 3.600 ( -9.814 -14.309 -2.291) 17.502 3.600 ( 9.814 -14.309 -2.291) 17.502 4.341 ( -11.771 13.132 -1.684) 17.716 4.341 ( 11.771 13.132 -1.684) 17.716 5.258 ( -3.246 1.871 3.795) 5.333 5.258 ( 3.246 1.871 3.795) 5.333 5.847 ( -5.478 -0.453 1.193) 5.625 5.847 ( 5.478 -0.453 1.193) 5.625 12.659 ( -24.980 -8.408 1.990) 26.432 12.659 ( 24.980 -8.408 1.990) 26.432 13.971 ( -31.502 -27.318 -0.093) 41.697 13.971 ( 31.502 -27.318 -0.093) 41.698 18.402 ( -2.277 19.775 -2.578) 20.072 18.402 ( 2.277 19.775 -2.578) 20.072 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 14.969 14.969 3.933) 21.531 1.541 ( 16.328 16.328 1.446) 23.137 2.593 ( 21.755 21.755 2.102) 30.838 2.773 ( -0.793 -0.793 1.188) 1.634 3.696 ( 4.760 4.760 -4.726) 8.224 4.061 ( 7.396 7.396 -6.816) 12.484 4.073 ( 12.605 12.605 0.545) 17.835 4.218 ( -9.403 -9.403 -2.855) 13.601 5.103 ( -1.041 -1.041 -3.023) 3.362 5.240 ( 2.741 2.741 -1.641) 4.209 5.484 ( -1.386 -1.386 14.359) 14.492 6.198 ( -2.091 -2.091 -1.368) 3.258 11.484 ( 0.426 0.426 2.071) 2.157 11.820 ( -5.143 -5.143 -1.564) 7.440 14.978 ( -25.613 -25.613 5.829) 36.688 15.598 ( -21.464 -21.464 -0.455) 30.359 17.916 ( 26.823 26.823 -23.656) 44.706 18.403 ( 10.752 10.752 -2.405) 15.394 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.25 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 20.497 12.247 -0.341) 23.880 1.937 ( 20.714 8.725 0.533) 22.483 2.819 ( 5.006 -5.767 0.961) 7.697 2.999 ( 16.331 13.939 -0.630) 21.480 3.696 ( -3.259 11.105 -0.740) 11.597 3.965 ( -10.282 -10.780 -2.901) 15.177 4.177 ( 3.457 12.326 -5.838) 14.070 4.468 ( 19.464 2.231 2.461) 19.745 5.079 ( -1.415 4.786 -3.281) 5.972 5.252 ( -0.508 5.987 -0.142) 6.010 5.509 ( 3.528 -2.368 9.343) 10.264 6.143 ( -3.364 -1.238 -1.499) 3.886 11.641 ( 10.718 -21.232 -0.018) 23.784 11.765 ( 3.495 -3.768 0.321) 5.150 14.349 ( -33.840 -22.532 5.607) 41.040 15.125 ( -24.820 -28.153 -0.275) 37.533 18.375 ( 17.892 24.386 -11.837) 32.480 18.613 ( 9.185 18.249 -4.271) 20.872 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( 21.386 9.485 -3.062) 23.594 2.346 ( 18.172 5.378 -0.189) 18.952 2.950 ( 7.377 -9.898 0.379) 12.351 3.238 ( 6.390 9.605 -4.030) 12.220 3.597 ( -5.974 12.410 1.971) 13.913 3.752 ( -10.187 -12.170 -0.075) 15.871 4.256 ( 4.899 12.887 -5.085) 14.695 4.818 ( 11.829 2.471 4.088) 12.757 5.032 ( -1.253 9.167 -3.458) 9.878 5.279 ( 3.142 5.807 1.291) 6.728 5.602 ( 5.136 -1.655 5.260) 7.536 6.059 ( -4.738 -0.711 -1.339) 4.975 11.753 ( 6.273 -18.643 -0.773) 19.685 12.117 ( 24.305 -20.857 0.960) 32.041 13.638 ( -34.411 -20.199 4.144) 40.116 14.572 ( -28.832 -32.545 -0.139) 43.480 18.664 ( 10.500 24.235 -6.486) 27.196 18.770 ( 6.051 21.921 -3.176) 22.961 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.42 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.441 ( 17.494 6.472 -4.580) 19.207 2.650 ( 10.212 3.518 -1.674) 10.930 3.114 ( 8.442 -12.225 -0.093) 14.857 3.282 ( -0.408 8.605 -4.579) 9.756 3.456 ( -7.476 9.748 2.226) 12.484 3.544 ( -10.122 -8.396 1.656) 13.255 4.401 ( 9.146 13.244 -2.932) 16.360 4.805 ( -7.950 10.590 -0.310) 13.246 5.173 ( 9.746 3.871 1.450) 10.586 5.341 ( 1.763 5.347 2.510) 6.165 5.715 ( 5.697 -1.271 2.468) 6.338 5.951 ( -5.612 -0.634 -0.716) 5.693 11.976 ( 15.543 -18.228 0.372) 23.958 12.673 ( 29.046 -29.996 0.222) 41.755 12.962 ( -30.684 -18.749 2.833) 36.070 13.949 ( -31.291 -34.903 -0.093) 46.876 18.820 ( 4.972 24.722 -4.346) 25.589 18.860 ( 2.678 23.433 -2.209) 23.689 ======================= Grid point 201 (46/112) ======================= q-point: (-0.50 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.701 ( -6.112 3.253 -4.490) 8.252 2.701 ( 6.112 3.253 -4.490) 8.252 3.275 ( -4.620 -5.181 -1.490) 7.100 3.275 ( 4.620 -5.181 -1.490) 7.100 3.360 ( -4.471 4.860 2.122) 6.936 3.360 ( 4.471 4.860 2.122) 6.936 4.609 ( -10.403 12.624 -1.581) 16.434 4.609 ( 10.403 12.624 -1.581) 16.434 5.320 ( -4.127 4.228 2.685) 6.490 5.320 ( 4.127 4.228 2.685) 6.490 5.833 ( -5.793 -0.904 0.513) 5.885 5.833 ( 5.793 -0.904 0.513) 5.885 12.389 ( -24.321 -18.140 1.561) 30.381 12.389 ( 24.321 -18.140 1.561) 30.381 13.301 ( -31.350 -34.384 -0.011) 46.530 13.301 ( 31.350 -34.384 -0.011) 46.530 18.879 ( -0.900 24.405 -2.841) 24.586 18.879 ( 0.900 24.405 -2.841) 24.586 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( 17.399 17.399 -1.700) 24.664 2.187 ( 14.716 14.716 -0.127) 20.812 2.753 ( -0.176 -0.176 1.901) 1.917 3.267 ( 10.122 10.122 -3.912) 14.839 3.731 ( -10.529 -10.529 1.560) 14.972 3.833 ( 1.951 1.951 0.590) 2.821 4.384 ( 6.008 6.008 -2.380) 8.824 4.616 ( 13.170 13.170 0.828) 18.644 5.172 ( 4.232 4.232 -3.771) 7.074 5.363 ( 3.102 3.102 -1.866) 4.767 5.485 ( 1.500 1.500 8.897) 9.146 6.105 ( -2.548 -2.548 -1.960) 4.101 11.328 ( -8.848 -8.848 -0.639) 12.529 11.745 ( 2.613 2.613 0.967) 3.821 13.792 ( -30.609 -30.609 4.581) 43.529 14.523 ( -30.125 -30.125 -0.242) 42.604 18.807 ( 17.561 17.561 -3.731) 25.114 18.959 ( 14.539 14.539 -7.753) 21.974 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.33 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( 18.091 13.890 -2.880) 22.990 2.496 ( 14.025 8.256 -0.481) 16.282 2.804 ( 4.950 -3.248 1.942) 6.231 3.349 ( -3.187 -3.320 -6.987) 8.367 3.580 ( -3.151 -0.185 4.995) 5.909 3.805 ( -3.944 6.333 2.837) 7.982 4.493 ( 6.258 10.220 -2.069) 12.161 4.913 ( 12.970 7.381 2.083) 15.068 5.215 ( -0.265 8.352 -3.204) 8.950 5.410 ( 3.350 6.039 -0.299) 6.912 5.570 ( 5.277 -0.977 4.877) 7.252 6.035 ( -4.268 -1.758 -2.015) 5.037 11.279 ( 4.065 -21.467 -0.528) 21.854 11.886 ( 11.051 -5.448 0.656) 12.338 13.136 ( -32.223 -27.773 3.265) 42.665 13.886 ( -31.649 -33.463 -0.140) 46.059 19.104 ( 11.350 18.417 -1.564) 21.690 19.197 ( 8.650 18.272 -6.764) 21.317 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.42 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.612 ( 13.230 9.181 -3.567) 16.494 2.720 ( 7.306 0.758 -0.815) 7.390 2.944 ( 7.760 -1.623 0.939) 7.983 3.220 ( -7.062 -9.443 -1.498) 11.887 3.547 ( -0.862 7.984 1.113) 8.107 3.693 ( -6.380 8.211 3.364) 10.928 4.658 ( 9.424 11.816 -1.479) 15.187 5.011 ( -4.217 9.736 0.466) 10.620 5.283 ( 7.972 6.667 -0.212) 10.395 5.470 ( 1.093 6.744 1.223) 6.941 5.684 ( 5.885 -1.591 1.692) 6.326 5.932 ( -5.630 -1.351 -1.467) 5.973 11.491 ( 16.205 -25.830 0.189) 30.493 12.194 ( 18.698 -17.252 0.106) 25.441 12.492 ( -29.853 -25.928 2.152) 39.599 13.238 ( -30.651 -33.342 -0.150) 45.290 19.279 ( 5.803 19.577 -1.948) 20.511 19.321 ( 3.560 20.041 -4.823) 20.918 ======================= Grid point 214 (50/112) ======================= q-point: (-0.50 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.780 ( -2.437 2.070 -2.757) 4.222 2.780 ( 2.437 2.070 -2.757) 4.222 3.087 ( -6.175 -4.878 0.568) 7.890 3.087 ( 6.175 -4.878 0.568) 7.890 3.574 ( -4.118 9.439 1.936) 10.479 3.574 ( 4.118 9.439 1.936) 10.479 4.858 ( -9.327 11.557 -0.875) 14.876 4.858 ( 9.327 11.557 -0.875) 14.876 5.430 ( -4.983 6.247 1.550) 8.140 5.430 ( 4.983 6.247 1.550) 8.140 5.809 ( -6.135 -1.426 -0.323) 6.307 5.809 ( 6.135 -1.426 -0.323) 6.307 11.922 ( -24.994 -25.792 1.132) 35.933 11.922 ( 24.994 -25.792 1.132) 35.933 12.653 ( -25.696 -27.843 -0.138) 37.889 12.653 ( 25.696 -27.843 -0.138) 37.889 19.347 ( -0.959 20.304 -3.168) 20.572 19.347 ( 0.959 20.304 -3.168) 20.572 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.568 ( 13.087 13.087 -2.555) 18.684 2.613 ( 2.562 2.562 2.017) 4.146 2.864 ( 8.571 8.571 0.215) 12.124 3.194 ( -7.676 -7.676 -1.894) 11.019 3.646 ( 3.114 3.114 1.148) 4.550 3.858 ( -0.693 -0.693 3.821) 3.945 4.690 ( 9.433 9.433 -0.563) 13.352 5.107 ( 9.968 9.968 1.345) 14.162 5.352 ( 3.739 3.739 -2.410) 5.811 5.494 ( 3.483 3.483 -1.988) 5.311 5.598 ( 3.380 3.380 4.744) 6.734 5.982 ( -3.471 -3.471 -2.300) 5.421 10.989 ( -5.738 -5.738 -0.091) 8.115 11.834 ( 0.254 0.254 -0.006) 0.359 12.539 ( -29.268 -29.268 2.293) 41.455 13.206 ( -32.342 -32.342 -0.154) 45.739 19.422 ( 12.536 12.536 -1.314) 17.778 19.500 ( 11.130 11.130 -6.133) 16.893 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.42 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.658 ( 2.543 -3.787 3.315) 5.639 2.749 ( 2.788 1.274 -0.299) 3.080 3.052 ( 7.699 8.735 -1.567) 11.748 3.113 ( 0.786 1.315 -1.047) 1.856 3.683 ( 1.095 4.886 0.491) 5.031 3.803 ( -4.025 2.595 3.476) 5.918 4.891 ( 9.979 10.918 -0.298) 14.795 5.212 ( -2.148 9.634 0.654) 9.893 5.423 ( 6.343 5.799 -0.617) 8.616 5.591 ( 3.249 4.266 -0.801) 5.422 5.663 ( 3.691 0.414 2.159) 4.296 5.892 ( -5.159 -2.551 -1.917) 6.066 11.052 ( 11.521 -14.613 0.352) 18.612 11.904 ( 6.747 -11.628 -0.441) 13.451 11.954 ( -27.290 -24.941 1.491) 37.001 12.585 ( -26.913 -30.099 -0.304) 40.377 19.619 ( 6.635 13.386 -2.249) 15.108 19.660 ( 4.675 12.856 -4.822) 14.504 ======================= Grid point 227 (53/112) ======================= q-point: (-0.50 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.721 ( -3.296 -5.607 2.603) 7.005 2.721 ( 3.296 -5.607 2.603) 7.005 3.143 ( -0.921 7.615 -2.160) 7.969 3.143 ( 0.921 7.615 -2.160) 7.969 3.722 ( -3.127 4.972 1.957) 6.191 3.722 ( 3.127 4.972 1.957) 6.191 5.086 ( -8.512 10.671 -0.162) 13.651 5.086 ( 8.512 10.671 -0.162) 13.651 5.559 ( -5.201 5.508 0.828) 7.621 5.559 ( 5.201 5.508 0.828) 7.621 5.776 ( -6.007 -1.613 -0.931) 6.289 5.776 ( 6.007 -1.613 -0.931) 6.289 11.424 ( -23.222 -20.458 0.857) 30.960 11.424 ( 23.222 -20.458 0.857) 30.960 12.137 ( -16.300 -22.826 -0.482) 28.053 12.137 ( 16.300 -22.826 -0.482) 28.053 19.697 ( -1.005 13.574 -3.493) 14.052 19.697 ( 1.005 13.574 -3.493) 14.052 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.42 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.607 ( -0.886 -0.886 5.021) 5.174 2.693 ( -4.272 -4.272 3.655) 7.061 3.224 ( 6.751 6.751 -2.347) 9.831 3.224 ( 6.430 6.430 -2.930) 9.554 3.752 ( 2.124 2.124 0.693) 3.083 3.816 ( -0.789 -0.789 2.801) 3.015 5.108 ( 10.024 10.024 0.177) 14.178 5.374 ( 3.077 3.077 1.133) 4.496 5.481 ( 2.571 2.571 -1.083) 3.794 5.676 ( 4.921 4.921 -1.060) 7.039 5.685 ( -0.433 -0.433 1.526) 1.644 5.831 ( -2.991 -2.991 -1.530) 4.497 10.930 ( 2.729 2.729 0.482) 3.889 11.496 ( -19.672 -19.672 0.971) 27.837 11.722 ( -5.371 -5.371 -0.774) 7.635 12.028 ( -22.504 -22.504 -0.553) 31.831 19.828 ( 6.911 6.911 -2.987) 10.219 19.852 ( 5.841 5.841 -4.376) 9.348 ======================= Grid point 240 (55/112) ======================= q-point: (-0.50 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.622 ( -2.243 -3.488 5.121) 6.590 2.622 ( 2.243 -3.488 5.121) 6.590 3.299 ( -0.150 6.215 -2.950) 6.882 3.299 ( 0.150 6.215 -2.950) 6.882 3.788 ( -1.633 1.740 1.643) 2.897 3.788 ( 1.633 1.740 1.643) 2.897 5.294 ( -7.629 9.267 0.326) 12.007 5.294 ( 7.629 9.267 0.326) 12.007 5.605 ( -6.404 -1.891 -0.012) 6.678 5.605 ( 6.404 -1.891 -0.012) 6.678 5.771 ( -3.526 1.502 -0.660) 3.889 5.771 ( 3.526 1.502 -0.660) 3.889 11.131 ( -15.260 -7.831 0.643) 17.164 11.131 ( 15.260 -7.831 0.643) 17.164 11.723 ( -6.658 -16.356 -0.769) 17.676 11.723 ( 6.658 -16.356 -0.769) 17.676 19.905 ( -0.594 6.636 -3.743) 7.642 19.905 ( 0.594 6.636 -3.743) 7.642 ======================= Grid point 259 (56/112) ======================= q-point: (-0.50 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.585 ( 0.000 0.000 5.880) 5.880 2.585 ( 0.000 0.000 5.880) 5.880 3.367 ( 0.000 0.000 -3.091) 3.091 3.367 ( 0.000 0.000 -3.091) 3.091 3.804 ( 0.000 0.000 1.449) 1.449 3.804 ( 0.000 0.000 1.449) 1.449 5.427 ( 0.000 0.000 0.855) 0.855 5.427 ( 0.000 0.000 0.855) 0.855 5.542 ( -0.000 -0.000 -0.783) 0.783 5.542 ( 0.000 0.000 -0.783) 0.783 5.795 ( 0.000 0.000 -0.378) 0.378 5.795 ( 0.000 0.000 -0.378) 0.378 11.065 ( 0.000 0.000 0.566) 0.566 11.065 ( 0.000 0.000 0.566) 0.566 11.535 ( 0.000 0.000 -0.890) 0.890 11.535 ( 0.000 0.000 -0.890) 0.890 19.973 ( 0.000 0.000 -3.838) 3.838 19.973 ( 0.000 0.000 -3.838) 3.838 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 0.000 0.000 12.264) 12.264 0.710 ( -0.000 0.000 12.264) 12.264 1.444 ( 0.000 -0.000 28.518) 28.518 2.861 ( -0.000 -0.000 0.550) 0.550 2.861 ( 0.000 0.000 0.550) 0.550 3.479 ( 0.000 0.000 0.759) 0.759 3.479 ( 0.000 0.000 0.759) 0.759 4.929 ( 0.000 0.000 -15.703) 15.703 5.081 ( 0.000 0.000 -1.793) 1.793 5.081 ( 0.000 0.000 -1.793) 1.793 6.220 ( 0.000 0.000 -2.260) 2.260 6.758 ( -0.000 0.000 5.760) 5.760 11.627 ( -0.000 0.000 0.070) 0.070 11.627 ( 0.000 0.000 0.070) 0.070 11.869 ( 0.000 0.000 -0.343) 0.343 16.477 ( 0.000 0.000 -0.406) 0.406 16.477 ( 0.000 0.000 -0.406) 0.406 18.795 ( 0.000 0.000 0.237) 0.237 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 20.529 0.000 8.587) 22.253 1.012 ( 17.770 0.000 14.499) 22.935 1.505 ( 11.192 0.000 17.668) 20.914 2.911 ( 4.826 0.000 0.441) 4.846 2.967 ( 8.030 0.000 -7.132) 10.740 3.465 ( -1.265 0.000 0.801) 1.497 3.671 ( 16.884 0.000 1.861) 16.987 4.709 ( -14.714 0.000 -10.383) 18.008 5.052 ( -2.802 0.000 -1.744) 3.301 5.147 ( 2.229 0.000 -3.535) 4.180 6.153 ( -9.628 0.000 6.420) 11.572 6.354 ( -16.850 0.000 7.944) 18.629 11.724 ( 9.372 0.000 0.046) 9.372 11.856 ( -0.528 0.000 -0.490) 0.720 13.279 ( 114.664 0.000 -35.873) 120.144 16.397 ( -8.502 0.000 -1.720) 8.674 16.408 ( -6.629 0.000 -0.390) 6.640 18.548 ( -19.136 0.000 3.269) 19.413 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 7.852 0.000 16.614) 18.376 1.432 ( 23.887 0.000 4.841) 24.373 1.985 ( 29.079 0.000 1.513) 29.119 3.052 ( 8.578 0.000 0.071) 8.579 3.123 ( 6.729 0.000 -13.459) 15.047 3.428 ( -2.273 0.000 0.989) 2.479 4.087 ( 21.675 0.000 3.252) 21.917 4.443 ( -10.060 0.000 -6.359) 11.902 4.966 ( -5.520 0.000 -1.607) 5.749 5.156 ( -0.777 0.000 -2.373) 2.497 5.908 ( -8.965 0.000 13.591) 16.281 6.215 ( -3.346 0.000 -1.432) 3.639 11.850 ( 0.375 0.000 -0.611) 0.717 12.007 ( 17.875 0.000 -0.015) 17.875 15.124 ( 43.978 0.000 -15.694) 46.695 16.205 ( -13.046 0.000 -0.349) 13.051 16.232 ( 7.128 0.000 -22.613) 23.710 18.230 ( -8.893 0.000 4.323) 9.889 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 14.966 0.000 6.772) 16.427 1.904 ( 21.571 0.000 2.729) 21.743 2.524 ( 21.408 0.000 -2.851) 21.597 3.231 ( 6.244 0.000 -0.873) 6.305 3.248 ( 5.636 0.000 -14.137) 15.219 3.396 ( 1.492 0.000 1.677) 2.244 4.245 ( -6.840 0.000 -5.746) 8.934 4.556 ( 20.082 0.000 5.855) 20.918 4.826 ( -8.064 0.000 -1.405) 8.185 5.149 ( 0.987 0.000 -0.922) 1.351 5.795 ( -2.707 0.000 9.373) 9.757 6.145 ( -3.723 0.000 -1.000) 3.855 11.890 ( 3.969 0.000 -0.519) 4.003 12.448 ( 24.694 0.000 -0.086) 24.695 14.945 ( -34.158 0.000 8.725) 35.254 15.875 ( -19.009 0.000 -0.297) 19.012 16.936 ( 39.230 0.000 -30.099) 49.447 18.168 ( 0.979 0.000 3.177) 3.325 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( 19.754 0.000 -0.877) 19.774 2.310 ( 17.766 0.000 1.533) 17.832 2.827 ( 7.681 0.000 -5.895) 9.682 3.213 ( -5.076 0.000 -0.113) 5.077 3.363 ( 5.801 0.000 -11.417) 12.806 3.575 ( 12.736 0.000 0.614) 12.751 4.089 ( -8.471 0.000 -4.674) 9.675 4.636 ( -10.333 0.000 -1.160) 10.398 4.935 ( 16.046 0.000 6.015) 17.137 5.219 ( 5.565 0.000 1.562) 5.780 5.778 ( 0.759 0.000 5.847) 5.896 6.060 ( -4.479 0.000 -0.445) 4.501 12.033 ( 10.373 0.000 0.073) 10.373 13.007 ( 29.224 0.000 -0.143) 29.224 14.174 ( -38.114 0.000 6.333) 38.636 15.428 ( -24.217 0.000 -0.250) 24.219 17.569 ( 22.867 0.000 -15.853) 27.825 18.204 ( 1.430 0.000 1.637) 2.173 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.42 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( 19.985 0.000 -4.920) 20.582 2.636 ( 13.939 0.000 0.877) 13.967 2.840 ( -6.055 0.000 -7.773) 9.853 3.077 ( -7.901 0.000 0.274) 7.906 3.504 ( 8.091 0.000 -7.585) 11.090 3.854 ( 13.923 0.000 -0.072) 13.924 3.897 ( -9.982 0.000 -4.963) 11.148 4.403 ( -12.201 0.000 -0.873) 12.232 5.207 ( 10.275 0.000 5.882) 11.839 5.333 ( 4.109 0.000 4.125) 5.822 5.815 ( 2.622 0.000 2.996) 3.981 5.966 ( -4.533 0.000 0.078) 4.534 12.329 ( 18.594 0.000 1.224) 18.634 13.427 ( -33.850 0.000 4.330) 34.126 13.633 ( 31.211 0.000 -0.178) 31.211 14.886 ( -28.290 0.000 -0.217) 28.291 17.922 ( 12.524 0.000 -7.555) 14.627 18.201 ( -2.029 0.000 -0.358) 2.060 ======================= Grid point 344 (63/112) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.609 ( -15.479 0.000 -6.990) 16.984 2.609 ( 15.479 0.000 -6.990) 16.984 2.887 ( -10.641 0.000 0.521) 10.654 2.887 ( 10.641 0.000 0.521) 10.654 3.690 ( -9.800 0.000 -5.808) 11.391 3.690 ( 9.800 0.000 -5.808) 11.391 4.138 ( -13.490 0.000 -0.523) 13.500 4.138 ( 13.490 0.000 -0.523) 13.500 5.348 ( -3.119 0.000 5.515) 6.336 5.348 ( 3.119 0.000 5.515) 6.336 5.880 ( -3.661 0.000 1.032) 3.804 5.880 ( 3.661 0.000 1.032) 3.804 12.798 ( -26.905 0.000 2.710) 27.041 12.798 ( 26.905 0.000 2.710) 27.041 14.275 ( -30.776 0.000 -0.197) 30.777 14.275 ( 30.776 0.000 -0.197) 30.777 18.114 ( -6.527 0.000 -3.078) 7.216 18.114 ( 6.527 0.000 -3.078) 7.216 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 12.124 12.124 6.539) 18.351 1.163 ( 4.414 4.414 20.042) 20.992 1.705 ( 20.374 20.374 6.931) 29.635 2.838 ( -0.936 -0.936 0.993) 1.656 3.138 ( 9.831 9.831 -9.865) 17.047 3.648 ( 7.933 7.933 0.654) 11.238 3.669 ( 7.790 7.790 2.363) 11.268 4.556 ( -11.299 -11.299 -8.084) 17.907 5.112 ( 1.494 1.494 -1.870) 2.822 5.115 ( -1.054 -1.054 -3.635) 3.929 6.048 ( -9.837 -9.837 13.923) 19.682 6.266 ( -4.240 -4.240 0.415) 6.011 11.558 ( -1.759 -1.759 1.792) 3.066 11.896 ( -0.359 -0.359 -1.682) 1.757 14.352 ( 75.830 75.830 -37.390) 113.571 16.253 ( -10.867 -10.867 -0.519) 15.378 16.383 ( -4.806 -4.806 -5.371) 8.662 18.412 ( -9.976 -9.976 3.795) 14.610 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.17 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 7.498 2.753 14.016) 16.132 1.407 ( 22.426 1.145 4.004) 22.809 2.210 ( 25.394 18.035 0.686) 31.154 2.883 ( 4.760 -7.189 -0.244) 8.625 3.321 ( 7.374 10.933 -10.299) 16.733 3.631 ( -1.145 17.216 -0.117) 17.254 4.075 ( 21.703 -1.053 2.707) 21.897 4.337 ( -8.925 -8.535 -5.028) 13.333 5.030 ( -4.910 3.879 -2.335) 6.679 5.154 ( 0.526 0.477 -2.023) 2.144 5.857 ( -7.129 -4.566 12.811) 15.356 6.200 ( -2.870 -1.352 -1.665) 3.583 11.696 ( 12.579 -13.299 2.054) 18.420 11.886 ( 1.155 -5.667 -2.095) 6.151 15.356 ( 0.865 7.288 2.168) 7.653 15.992 ( -13.638 -16.305 -1.027) 21.282 16.500 ( 31.168 27.460 -35.027) 54.335 18.274 ( -2.006 4.558 3.382) 6.019 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.25 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 15.282 2.971 5.124) 16.389 1.879 ( 22.262 -0.495 1.628) 22.327 2.669 ( 18.004 11.997 -2.597) 21.790 3.013 ( 7.412 -10.352 -2.927) 13.064 3.411 ( 0.501 11.203 -2.810) 11.560 3.647 ( 3.895 16.714 -5.348) 17.976 4.153 ( -7.470 -7.344 -3.937) 11.191 4.541 ( 20.907 -1.198 4.996) 21.529 4.913 ( -6.645 6.626 -1.799) 9.555 5.162 ( 1.338 1.626 -0.850) 2.271 5.766 ( -2.016 -2.726 8.816) 9.446 6.135 ( -3.614 -0.985 -1.274) 3.957 11.849 ( 3.445 -3.649 -0.385) 5.033 12.148 ( 22.885 -24.398 0.119) 33.451 14.845 ( -36.198 -10.475 8.524) 38.635 15.641 ( -20.334 -20.642 -0.122) 28.976 17.296 ( 35.001 30.459 -27.461) 53.916 18.306 ( 3.754 12.160 2.523) 12.974 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.33 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( 19.521 3.003 -1.586) 19.814 2.296 ( 17.829 -0.331 0.301) 17.834 2.927 ( 7.026 8.457 -5.030) 12.091 3.169 ( 7.532 -11.386 -4.541) 14.387 3.355 ( -5.010 12.307 0.783) 13.311 3.788 ( 8.674 12.017 -4.663) 15.537 3.990 ( -8.109 -6.042 -2.968) 10.539 4.751 ( -9.068 9.116 -1.680) 12.968 4.932 ( 16.556 -0.225 5.345) 17.399 5.235 ( 5.488 1.735 1.346) 5.911 5.760 ( 1.140 -1.721 5.502) 5.876 6.051 ( -4.443 -0.852 -0.800) 4.594 11.971 ( 9.311 -6.143 -0.117) 11.156 12.691 ( 28.990 -26.833 0.164) 39.502 14.067 ( -37.749 -10.452 5.994) 39.625 15.166 ( -25.595 -23.400 -0.149) 34.680 17.857 ( 20.303 24.815 -14.820) 35.322 18.382 ( 2.806 15.539 1.268) 15.841 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.42 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( 18.682 1.771 -5.018) 19.426 2.586 ( 8.896 -2.030 -2.181) 9.382 2.979 ( 0.021 10.637 -4.490) 11.546 3.220 ( -7.562 11.660 0.677) 13.913 3.339 ( 8.884 -10.853 -3.654) 14.493 3.759 ( -10.234 -9.977 -2.463) 14.503 4.043 ( 11.769 13.260 -2.927) 17.970 4.543 ( -11.117 10.860 -1.832) 15.649 5.212 ( 10.525 0.499 5.434) 11.855 5.345 ( 3.910 1.364 3.662) 5.528 5.802 ( 2.783 -1.243 2.768) 4.117 5.957 ( -4.567 -0.839 -0.236) 4.649 12.250 ( 17.937 -7.855 1.020) 19.608 13.305 ( 9.441 -21.789 1.560) 23.798 13.341 ( -11.440 -15.348 2.496) 19.304 14.598 ( -29.417 -25.716 -0.150) 39.073 18.171 ( 11.072 21.639 -7.386) 25.405 18.403 ( -0.975 17.662 -0.593) 17.699 ======================= Grid point 357 (69/112) ======================= q-point: (-0.50 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.565 ( -10.622 -1.512 -6.066) 12.325 2.565 ( 10.622 -1.512 -6.066) 12.325 3.053 ( -7.532 12.712 0.030) 14.776 3.053 ( 7.532 12.712 0.030) 14.776 3.540 ( -10.433 -10.919 -3.079) 15.413 3.540 ( 10.433 -10.919 -3.079) 15.413 4.299 ( -12.432 12.177 -2.049) 17.522 4.299 ( 12.432 12.177 -2.049) 17.522 5.356 ( -3.261 0.936 5.068) 6.099 5.356 ( 3.261 0.936 5.068) 6.099 5.870 ( -3.778 -0.990 0.785) 3.984 5.870 ( 3.778 -0.990 0.785) 3.984 12.709 ( -26.480 -8.812 2.493) 28.019 12.709 ( 26.480 -8.812 2.493) 28.019 13.968 ( -31.447 -27.189 -0.120) 41.571 13.968 ( 31.447 -27.189 -0.120) 41.571 18.337 ( -5.449 19.530 -3.210) 20.528 18.337 ( 5.449 19.530 -3.210) 20.528 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 8.592 8.592 8.389) 14.765 1.576 ( 14.848 14.848 1.678) 21.065 2.609 ( 19.023 19.023 -1.334) 26.935 2.804 ( -0.526 -0.526 1.548) 1.717 3.527 ( 8.392 8.392 -9.243) 15.043 4.014 ( 8.115 8.115 1.588) 11.586 4.086 ( 12.697 12.697 0.681) 17.969 4.152 ( -8.342 -8.342 -2.967) 12.165 5.055 ( -0.633 -0.633 -1.987) 2.180 5.199 ( 2.614 2.614 -2.063) 4.233 5.752 ( -4.679 -4.679 10.567) 12.468 6.163 ( -2.303 -2.303 -1.884) 3.762 11.532 ( -0.533 -0.533 2.097) 2.228 11.784 ( -4.095 -4.095 -1.500) 5.982 15.147 ( -24.619 -24.619 9.995) 36.223 15.586 ( -21.404 -21.404 -0.568) 30.275 17.274 ( 40.058 40.058 -33.039) 65.582 18.416 ( 8.711 8.711 2.160) 12.507 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.25 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 15.625 9.786 1.787) 18.523 1.948 ( 19.743 7.763 0.439) 21.218 2.843 ( 4.334 -4.065 1.176) 6.057 2.947 ( 12.545 11.631 -4.594) 17.714 3.649 ( 3.231 10.139 -3.102) 11.084 3.939 ( -7.844 0.713 0.822) 7.919 4.072 ( 0.566 10.467 -4.099) 11.256 4.522 ( 21.545 0.112 2.829) 21.730 5.036 ( -1.607 5.010 -1.343) 5.430 5.230 ( 1.309 4.719 -1.454) 5.109 5.695 ( -0.663 -3.649 7.547) 8.409 6.105 ( -3.346 -1.921 -1.922) 4.310 11.627 ( 5.527 -20.931 -1.200) 21.681 11.786 ( 8.349 -3.674 1.578) 9.257 14.495 ( -35.923 -23.495 7.572) 43.587 15.118 ( -24.577 -28.319 -0.278) 37.497 17.985 ( 28.090 32.966 -21.240) 48.239 18.604 ( 8.855 15.456 1.445) 17.871 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( 18.608 9.124 -2.699) 20.899 2.336 ( 16.842 4.637 -0.833) 17.489 2.959 ( 6.722 -7.547 0.431) 10.116 3.121 ( 4.750 7.708 -6.502) 11.146 3.642 ( -4.251 13.772 2.002) 14.552 3.773 ( -8.347 -6.591 2.101) 10.841 4.141 ( 6.575 14.676 -5.467) 16.986 4.908 ( 9.221 2.058 3.869) 10.209 4.974 ( 1.774 8.179 -1.743) 8.549 5.299 ( 5.171 4.361 0.544) 6.786 5.713 ( 2.034 -2.542 4.752) 5.760 6.026 ( -4.308 -1.640 -1.680) 4.907 11.734 ( 7.630 -19.330 -1.003) 20.806 12.142 ( 23.125 -20.051 1.270) 30.634 13.742 ( -36.262 -21.111 5.181) 42.278 14.568 ( -28.756 -32.590 -0.147) 43.463 18.436 ( 16.376 28.560 -12.477) 35.207 18.757 ( 5.704 19.293 0.477) 20.124 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.42 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( 16.309 7.113 -4.888) 18.451 2.596 ( 7.184 3.044 -3.177) 8.424 3.112 ( 7.861 -9.350 -0.156) 12.217 3.186 ( 3.077 6.787 -4.113) 8.512 3.505 ( -7.826 12.081 2.213) 14.563 3.582 ( -10.135 -3.448 1.865) 10.866 4.331 ( 11.021 14.163 -3.449) 18.274 4.781 ( -9.445 11.646 -1.747) 15.096 5.232 ( 11.285 1.729 3.892) 12.062 5.398 ( 3.198 3.802 2.509) 5.566 5.767 ( 3.099 -2.048 2.248) 4.342 5.932 ( -4.638 -1.554 -1.043) 5.001 11.985 ( 16.987 -18.807 0.450) 25.347 12.680 ( 28.468 -29.703 0.389) 41.144 13.031 ( -32.202 -19.474 3.423) 37.788 13.947 ( -31.252 -34.925 -0.113) 46.867 18.687 ( 8.623 26.034 -6.992) 28.302 18.830 ( 1.248 21.905 -1.166) 21.972 ======================= Grid point 370 (74/112) ======================= q-point: (-0.50 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.592 ( -7.365 4.102 -5.288) 9.952 2.592 ( 7.365 4.102 -5.288) 9.952 3.245 ( -1.996 -3.524 -1.319) 4.260 3.245 ( 1.996 -3.524 -1.319) 4.260 3.405 ( -3.170 6.931 2.099) 7.905 3.405 ( 3.170 6.931 2.099) 7.905 4.565 ( -11.291 13.167 -2.359) 17.505 4.565 ( 11.291 13.167 -2.359) 17.505 5.392 ( -4.089 2.754 3.850) 6.255 5.392 ( 4.089 2.754 3.850) 6.255 5.841 ( -4.071 -1.774 0.138) 4.443 5.841 ( 4.071 -1.774 0.138) 4.443 12.428 ( -25.774 -18.728 1.953) 31.919 12.428 ( 25.774 -18.728 1.953) 31.919 13.300 ( -31.160 -34.368 -0.021) 46.390 13.300 ( 31.160 -34.368 -0.021) 46.390 18.808 ( -3.370 24.031 -3.537) 24.523 18.808 ( 3.370 24.031 -3.537) 24.523 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( 15.288 15.288 -1.364) 21.664 2.184 ( 14.173 14.173 -0.191) 20.044 2.801 ( 0.417 0.417 2.422) 2.493 3.143 ( 6.169 6.169 -7.216) 11.322 3.768 ( -0.282 -0.282 2.271) 2.306 3.876 ( -0.402 -0.402 2.541) 2.604 4.325 ( 6.705 6.705 -2.571) 9.825 4.637 ( 13.472 13.472 1.113) 19.084 5.133 ( 4.242 4.242 -0.550) 6.025 5.315 ( 2.911 2.911 -2.448) 4.790 5.645 ( -0.471 -0.471 6.195) 6.231 6.055 ( -2.939 -2.939 -2.524) 4.862 11.310 ( -9.006 -9.006 -0.971) 12.773 11.771 ( 2.522 2.522 1.366) 3.819 13.907 ( -32.349 -32.349 5.826) 46.118 14.517 ( -29.972 -29.972 -0.302) 42.388 18.575 ( 23.755 23.755 -14.768) 36.697 18.904 ( 13.159 13.159 0.529) 18.617 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.33 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.208 ( 16.798 13.708 -3.485) 21.960 2.483 ( 13.551 9.028 -0.756) 16.301 2.853 ( 4.382 -2.456 2.431) 5.581 3.201 ( 0.168 -0.452 -6.557) 6.575 3.694 ( -4.926 -0.720 5.608) 7.499 3.868 ( -2.723 7.419 2.849) 8.400 4.435 ( 6.718 13.023 -3.194) 14.998 4.965 ( 14.746 5.562 2.708) 15.991 5.164 ( -1.190 9.146 -1.788) 9.395 5.390 ( 5.265 3.540 -1.252) 6.467 5.673 ( 2.438 -0.754 4.398) 5.085 5.984 ( -3.993 -2.462 -2.612) 5.369 11.266 ( 4.671 -20.883 -0.663) 21.409 11.903 ( 10.358 -6.290 0.828) 12.147 13.217 ( -33.740 -28.985 4.036) 44.664 13.883 ( -31.595 -33.440 -0.173) 46.005 18.963 ( 14.240 21.866 -9.892) 27.906 19.130 ( 8.530 16.215 -0.478) 18.328 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.42 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.526 ( 13.164 10.672 -4.188) 17.456 2.692 ( 5.979 5.164 -1.663) 8.073 2.971 ( 6.565 -3.468 1.417) 7.559 3.179 ( -2.053 -5.220 -2.077) 5.981 3.603 ( -2.834 6.156 3.694) 7.719 3.759 ( -6.999 8.845 2.718) 11.602 4.617 ( 10.277 13.508 -2.246) 17.121 5.011 ( -6.935 10.712 -0.531) 12.772 5.299 ( 11.154 4.977 1.650) 12.325 5.491 ( 3.092 4.705 0.683) 5.672 5.726 ( 2.750 -1.669 2.052) 3.815 5.894 ( -4.636 -2.174 -1.986) 5.492 11.495 ( 17.275 -25.702 0.237) 30.969 12.197 ( 18.170 -17.866 0.165) 25.483 12.545 ( -31.099 -26.762 2.626) 41.113 13.235 ( -30.699 -33.462 -0.187) 45.411 19.178 ( 7.141 20.923 -6.492) 23.041 19.252 ( 3.337 18.369 -1.946) 18.771 ======================= Grid point 383 (78/112) ======================= q-point: (-0.50 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.711 ( -4.236 6.395 -3.351) 8.371 2.711 ( 4.236 6.395 -3.351) 8.371 3.102 ( -5.634 -5.582 0.720) 7.963 3.102 ( 5.634 -5.582 0.720) 7.963 3.623 ( -4.902 9.687 2.521) 11.146 3.623 ( 4.902 9.687 2.521) 11.146 4.831 ( -10.011 12.579 -1.525) 16.148 4.831 ( 10.011 12.579 -1.525) 16.148 5.473 ( -5.093 4.949 2.314) 7.469 5.473 ( 5.093 4.949 2.314) 7.469 5.799 ( -4.344 -2.254 -0.631) 4.935 5.799 ( 4.344 -2.254 -0.631) 4.935 11.950 ( -26.174 -26.213 1.408) 37.070 11.950 ( 26.174 -26.213 1.408) 37.070 12.649 ( -25.565 -28.173 -0.174) 38.044 12.649 ( 25.565 -28.173 -0.174) 38.044 19.268 ( -1.730 19.891 -3.948) 20.353 19.268 ( 1.730 19.891 -3.948) 20.353 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( 13.819 13.819 -3.592) 19.870 2.658 ( 6.523 6.523 1.924) 9.424 2.875 ( 4.954 4.954 0.855) 7.058 3.142 ( -3.813 -3.813 -2.697) 6.029 3.705 ( 0.788 0.788 4.089) 4.238 3.936 ( -0.534 -0.534 3.269) 3.355 4.669 ( 10.329 10.329 -1.363) 14.670 5.145 ( 10.423 10.423 2.265) 14.914 5.318 ( 4.001 4.001 -0.898) 5.729 5.438 ( 3.401 3.401 -3.115) 5.731 5.693 ( 2.015 2.015 4.005) 4.915 5.923 ( -3.453 -3.453 -3.028) 5.746 10.986 ( -5.222 -5.222 -0.114) 7.385 11.834 ( -0.467 -0.467 -0.008) 0.660 12.596 ( -30.367 -30.367 2.820) 43.038 13.202 ( -32.438 -32.438 -0.192) 45.875 19.327 ( 13.662 13.662 -7.735) 20.812 19.409 ( 10.731 10.731 -1.553) 15.255 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.42 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.728 ( 6.594 6.710 -0.364) 9.414 2.748 ( 3.641 0.889 3.782) 5.324 3.009 ( 5.918 6.472 -2.429) 9.100 3.091 ( -0.427 -1.534 -0.954) 1.856 3.719 ( 1.038 4.374 2.609) 5.198 3.872 ( -4.861 2.319 2.894) 6.114 4.881 ( 10.240 12.041 -0.679) 15.821 5.226 ( -4.444 10.158 0.527) 11.100 5.421 ( 9.002 5.557 0.592) 10.595 5.560 ( 5.996 2.035 -1.990) 6.637 5.718 ( 0.108 1.044 2.717) 2.913 5.843 ( -4.255 -2.715 -2.562) 5.661 11.061 ( 12.087 -14.423 0.434) 18.823 11.893 ( 6.537 -12.213 -0.533) 13.863 11.991 ( -28.219 -25.687 1.822) 38.203 12.577 ( -27.157 -30.355 -0.379) 40.732 19.534 ( 6.691 13.571 -5.986) 16.272 19.569 ( 4.851 12.273 -2.840) 13.499 ======================= Grid point 396 (81/112) ======================= q-point: (-0.50 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.787 ( -1.008 0.042 3.381) 3.528 2.787 ( 1.008 0.042 3.381) 3.528 3.088 ( -1.748 4.586 -2.847) 5.674 3.088 ( 1.748 4.586 -2.847) 5.674 3.771 ( -4.191 4.685 2.455) 6.749 3.771 ( 4.191 4.685 2.455) 6.749 5.080 ( -8.811 11.547 -0.402) 14.530 5.080 ( 8.811 11.547 -0.402) 14.530 5.580 ( -5.001 4.618 1.035) 6.885 5.580 ( 5.001 4.618 1.035) 6.885 5.753 ( -4.116 -1.884 -1.102) 4.659 5.753 ( 4.116 -1.884 -1.102) 4.659 11.445 ( -23.892 -20.749 1.059) 31.662 11.445 ( 23.893 -20.749 1.059) 31.662 12.125 ( -16.431 -23.256 -0.599) 28.481 12.125 ( 16.431 -23.256 -0.599) 28.481 19.610 ( -0.820 13.203 -4.361) 13.929 19.610 ( 0.820 13.203 -4.361) 13.929 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.42 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.742 ( 0.215 0.215 7.474) 7.480 2.790 ( -0.770 -0.770 5.356) 5.466 3.143 ( 5.222 5.222 -4.708) 8.758 3.155 ( 5.778 5.778 -4.249) 9.211 3.783 ( 2.248 2.248 2.017) 3.765 3.874 ( -1.618 -1.618 2.420) 3.331 5.112 ( 10.358 10.358 0.160) 14.649 5.405 ( 2.516 2.516 1.687) 3.939 5.457 ( 2.769 2.769 -1.084) 4.064 5.647 ( 5.908 5.908 -1.632) 8.513 5.715 ( -2.820 -2.820 0.907) 4.090 5.798 ( -1.231 -1.231 -1.220) 2.126 10.942 ( 2.868 2.868 0.590) 4.099 11.520 ( -20.177 -20.177 1.200) 28.559 11.703 ( -5.560 -5.560 -0.959) 7.922 12.015 ( -22.829 -22.829 -0.690) 32.293 19.740 ( 6.623 6.623 -5.426) 10.824 19.755 ( 5.842 5.842 -3.775) 9.084 ======================= Grid point 409 (83/112) ======================= q-point: (-0.50 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.760 ( -1.445 -1.516 7.677) 7.958 2.760 ( 1.445 -1.516 7.677) 7.958 3.213 ( -0.580 5.670 -5.107) 7.652 3.213 ( 0.580 5.670 -5.107) 7.652 3.828 ( -2.354 1.290 1.969) 3.329 3.828 ( 2.354 1.290 1.969) 3.329 5.301 ( -7.849 9.743 0.349) 12.516 5.301 ( 7.849 9.743 0.349) 12.516 5.603 ( -6.928 -2.904 -0.172) 7.514 5.603 ( 6.928 -2.904 -0.172) 7.514 5.756 ( -3.582 2.132 -0.636) 4.217 5.756 ( 3.582 2.132 -0.636) 4.217 11.147 ( -15.549 -8.033 0.792) 17.520 11.147 ( 15.549 -8.033 0.792) 17.520 11.704 ( -6.821 -16.612 -0.955) 17.984 11.704 ( 6.821 -16.612 -0.955) 17.984 19.811 ( -0.341 6.411 -4.679) 7.944 19.811 ( 0.341 6.411 -4.679) 7.944 ======================= Grid point 428 (84/112) ======================= q-point: (-0.50 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.743 ( 0.000 0.000 8.694) 8.694 2.743 ( 0.000 0.000 8.694) 8.694 3.277 ( 0.000 0.000 -5.388) 5.388 3.277 ( 0.000 0.000 -5.388) 5.388 3.839 ( 0.000 0.000 1.668) 1.668 3.839 ( 0.000 0.000 1.668) 1.668 5.448 ( 0.000 0.000 1.077) 1.077 5.448 ( 0.000 0.000 1.077) 1.077 5.523 ( -0.000 -0.000 -0.921) 0.921 5.523 ( 0.000 0.000 -0.921) 0.921 5.785 ( 0.000 0.000 -0.521) 0.521 5.785 ( 0.000 0.000 -0.521) 0.521 11.079 ( 0.000 0.000 0.704) 0.704 11.079 ( 0.000 0.000 0.704) 0.704 11.513 ( 0.000 0.000 -1.113) 1.113 11.513 ( 0.000 0.000 -1.113) 1.113 19.877 ( 0.000 0.000 -4.800) 4.800 19.877 ( 0.000 0.000 -4.800) 4.800 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 0.000 0.000 4.376) 4.376 0.885 ( -0.000 0.000 4.376) 4.376 1.885 ( 0.000 0.000 12.005) 12.005 2.870 ( 0.000 0.000 0.295) 0.295 2.870 ( 0.000 0.000 0.295) 0.295 3.491 ( 0.000 0.000 0.334) 0.334 3.491 ( 0.000 0.000 0.334) 0.334 4.663 ( 0.000 0.000 -7.892) 7.892 5.051 ( 0.000 0.000 -0.830) 0.830 5.051 ( -0.000 -0.000 -0.830) 0.830 6.187 ( 0.000 0.000 -0.834) 0.834 6.841 ( 0.000 0.000 2.088) 2.088 11.628 ( -0.000 0.000 0.031) 0.031 11.628 ( 0.000 0.000 0.031) 0.031 11.864 ( 0.000 0.000 -0.153) 0.153 16.470 ( 0.000 0.000 -0.181) 0.181 16.470 ( -0.000 0.000 -0.181) 0.181 18.799 ( 0.000 0.000 0.105) 0.105 ======================= Grid point 508 (86/112) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 17.421 0.000 3.370) 17.744 1.223 ( 26.513 0.000 5.351) 27.047 1.783 ( -6.866 0.000 7.566) 10.217 2.890 ( 1.795 0.000 -1.340) 2.240 2.919 ( 4.648 0.000 0.243) 4.654 3.478 ( -1.196 0.000 0.351) 1.247 3.713 ( 19.160 0.000 1.640) 19.230 4.513 ( -11.070 0.000 -6.351) 12.762 5.023 ( -2.724 0.000 -0.806) 2.841 5.097 ( 2.371 0.000 -1.272) 2.691 6.182 ( -0.628 0.000 -0.182) 0.654 6.503 ( -22.616 0.000 4.007) 22.968 11.725 ( 9.335 0.000 0.021) 9.335 11.849 ( -0.619 0.000 -0.170) 0.642 12.855 ( 97.040 0.000 -8.629) 97.423 16.372 ( -10.951 0.000 -0.609) 10.968 16.402 ( -6.605 0.000 -0.174) 6.607 18.589 ( -16.856 0.000 0.921) 16.881 ======================= Grid point 509 (87/112) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 21.858 0.000 2.051) 21.954 1.566 ( 0.548 0.000 14.277) 14.288 1.921 ( 25.363 0.000 -7.018) 26.316 2.947 ( 3.949 0.000 -3.834) 5.504 3.054 ( 8.146 0.000 0.077) 8.146 3.444 ( -2.026 0.000 0.427) 2.070 4.167 ( 21.306 0.000 4.035) 21.685 4.314 ( -5.629 0.000 -5.376) 7.783 4.940 ( -5.379 0.000 -0.741) 5.430 5.116 ( -0.193 0.000 -1.194) 1.209 6.107 ( -10.673 0.000 5.746) 12.121 6.183 ( -3.950 0.000 -1.821) 4.350 11.841 ( 0.301 0.000 -0.244) 0.387 12.007 ( 17.819 0.000 -0.007) 17.819 14.858 ( 85.879 0.000 -7.441) 86.201 15.964 ( -27.279 0.000 -5.373) 27.803 16.200 ( -13.007 0.000 -0.155) 13.008 18.292 ( -9.035 0.000 1.566) 9.169 ======================= Grid point 510 (88/112) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 6.237 0.000 6.228) 8.814 1.948 ( 20.376 0.000 1.194) 20.411 2.418 ( 19.720 0.000 -5.293) 20.418 3.056 ( 6.547 0.000 -4.274) 7.818 3.220 ( 5.710 0.000 -0.257) 5.716 3.420 ( 1.793 0.000 0.636) 1.903 4.156 ( -6.028 0.000 -2.346) 6.468 4.660 ( 21.577 0.000 3.228) 21.817 4.803 ( -7.882 0.000 -0.645) 7.908 5.123 ( 1.938 0.000 -1.113) 2.235 5.932 ( -5.577 0.000 3.520) 6.594 6.127 ( -2.983 0.000 -0.588) 3.040 11.881 ( 4.197 0.000 -0.218) 4.203 12.447 ( 24.642 0.000 -0.038) 24.642 15.122 ( -39.476 0.000 6.442) 39.998 15.870 ( -18.969 0.000 -0.132) 18.969 16.434 ( 54.872 0.000 -14.910) 56.862 18.217 ( 0.039 0.000 1.317) 1.318 ======================= Grid point 511 (89/112) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( 14.398 0.000 1.181) 14.447 2.335 ( 17.085 0.000 0.681) 17.099 2.690 ( 6.585 0.000 -5.180) 8.378 3.211 ( 8.366 0.000 -3.331) 9.005 3.211 ( -4.597 0.000 -0.038) 4.597 3.585 ( 12.005 0.000 0.271) 12.008 4.012 ( -8.407 0.000 -2.176) 8.684 4.617 ( -10.121 0.000 -0.530) 10.135 5.055 ( 16.358 0.000 4.415) 16.943 5.221 ( 7.322 0.000 -1.045) 7.397 5.863 ( -1.546 0.000 2.110) 2.616 6.054 ( -4.058 0.000 -0.147) 4.061 12.034 ( 11.064 0.000 0.037) 11.064 13.005 ( 29.188 0.000 -0.064) 29.188 14.280 ( -40.389 0.000 3.054) 40.504 15.424 ( -24.186 0.000 -0.111) 24.186 17.313 ( 31.656 0.000 -7.094) 32.441 18.229 ( 0.089 0.000 0.689) 0.695 ======================= Grid point 512 (90/112) ======================= q-point: ( 0.42 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( 17.348 0.000 -1.505) 17.413 2.650 ( 13.572 0.000 0.393) 13.577 2.700 ( -5.129 0.000 -4.301) 6.694 3.082 ( -7.702 0.000 0.124) 7.703 3.394 ( 9.399 0.000 -2.708) 9.781 3.813 ( -10.482 0.000 -2.395) 10.752 3.853 ( 13.509 0.000 -0.030) 13.509 4.389 ( -11.952 0.000 -0.396) 11.958 5.322 ( 9.506 0.000 4.500) 10.517 5.379 ( 6.538 0.000 -0.015) 6.538 5.856 ( 0.732 0.000 0.955) 1.203 5.966 ( -4.237 0.000 -0.002) 4.237 12.349 ( 19.667 0.000 0.550) 19.675 13.497 ( -35.247 0.000 1.947) 35.301 13.631 ( 31.192 0.000 -0.079) 31.192 14.882 ( -28.270 0.000 -0.097) 28.270 17.801 ( 17.176 0.000 -3.348) 17.499 18.194 ( -3.780 0.000 -0.176) 3.784 ======================= Grid point 513 (91/112) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.499 ( -13.750 0.000 -2.984) 14.070 2.499 ( 13.750 0.000 -2.984) 14.070 2.896 ( -10.428 0.000 0.235) 10.430 2.896 ( 10.428 0.000 0.235) 10.430 3.597 ( -10.290 0.000 -2.591) 10.611 3.597 ( 10.290 0.000 -2.591) 10.611 4.129 ( -13.179 0.000 -0.236) 13.181 4.129 ( 13.179 0.000 -0.236) 13.181 5.438 ( -1.409 0.000 2.584) 2.944 5.438 ( 1.409 0.000 2.584) 2.944 5.892 ( -2.743 0.000 0.145) 2.747 5.892 ( 2.743 0.000 0.145) 2.747 12.842 ( -28.122 0.000 1.211) 28.148 12.842 ( 28.122 0.000 1.211) 28.148 14.272 ( -30.763 0.000 -0.088) 30.763 14.272 ( 30.763 0.000 -0.088) 30.763 18.064 ( -9.120 0.000 -1.369) 9.222 18.064 ( 9.120 0.000 -1.369) 9.222 ======================= Grid point 521 (92/112) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 9.695 9.695 2.619) 13.959 1.527 ( 12.598 12.598 13.555) 22.387 1.752 ( 5.349 5.349 -2.839) 8.080 2.855 ( -0.693 -0.693 0.479) 1.090 3.018 ( 6.813 6.813 -2.424) 9.935 3.658 ( 7.891 7.891 0.291) 11.164 3.728 ( 8.998 8.998 2.417) 12.952 4.399 ( -8.741 -8.741 -5.293) 13.447 5.060 ( -0.833 -0.833 -1.445) 1.864 5.081 ( 1.449 1.449 -0.851) 2.219 6.173 ( -1.175 -1.175 0.849) 1.865 6.327 ( -13.349 -13.349 3.308) 19.166 11.586 ( -1.034 -1.034 0.738) 1.638 11.870 ( -0.843 -0.843 -0.696) 1.380 13.867 ( 78.144 78.144 -10.784) 111.037 16.245 ( -10.931 -10.931 -0.231) 15.461 16.319 ( -10.616 -10.616 -1.397) 15.078 18.463 ( -9.435 -9.435 1.248) 13.402 ======================= Grid point 522 (93/112) ======================= q-point: ( 0.17 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 19.895 0.579 2.529) 20.064 1.541 ( 0.138 -3.108 8.916) 9.443 2.160 ( 23.635 18.435 -3.944) 30.233 2.874 ( 2.584 -3.780 -0.418) 4.597 3.184 ( 9.067 9.154 -2.896) 13.206 3.643 ( -2.610 17.668 0.588) 17.869 4.141 ( 19.669 -2.404 3.464) 20.116 4.237 ( -3.228 -6.147 -4.273) 8.153 4.991 ( -4.401 3.241 -1.131) 5.581 5.120 ( 0.879 0.947 -0.991) 1.628 6.045 ( -9.953 -5.814 5.153) 12.626 6.165 ( -2.324 -1.364 -1.541) 3.104 11.729 ( 12.526 -12.165 0.923) 17.486 11.852 ( 0.947 -6.034 -0.931) 6.178 15.437 ( 51.704 38.540 4.883) 64.672 15.889 ( -11.639 -1.984 -12.247) 17.012 16.034 ( -13.136 -13.507 -4.798) 19.443 18.327 ( -2.339 3.862 1.433) 4.737 ======================= Grid point 523 (94/112) ======================= q-point: ( 0.25 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 7.672 -0.246 4.666) 8.982 1.899 ( 21.161 -1.705 0.274) 21.231 2.583 ( 16.349 12.783 -3.900) 21.117 2.961 ( 5.783 -5.964 -1.452) 8.433 3.365 ( 6.695 10.982 -1.083) 12.907 3.600 ( 0.194 15.706 -0.515) 15.715 4.090 ( -6.189 -5.236 -1.710) 8.285 4.633 ( 21.861 -2.469 2.928) 22.194 4.883 ( -6.353 6.380 -0.918) 9.051 5.140 ( 2.270 1.886 -0.872) 3.077 5.894 ( -4.662 -3.521 3.264) 6.692 6.113 ( -3.061 -1.351 -0.667) 3.412 11.841 ( 3.078 -3.961 -0.281) 5.024 12.152 ( 23.244 -23.559 0.179) 33.096 15.002 ( -40.201 -11.987 5.050) 42.253 15.642 ( -20.584 -20.511 0.122) 29.059 16.844 ( 48.238 34.760 -13.002) 60.862 18.348 ( 2.980 11.555 1.164) 11.990 ======================= Grid point 524 (95/112) ======================= q-point: ( 0.33 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( 14.950 1.551 0.417) 15.036 2.293 ( 16.495 -1.756 -0.355) 16.592 2.818 ( 6.870 9.882 -3.748) 12.605 3.104 ( 7.958 -7.410 -1.519) 10.979 3.367 ( -4.888 13.332 0.341) 14.204 3.736 ( 11.244 11.937 -0.871) 16.422 3.937 ( -8.848 -5.447 -1.603) 10.513 4.723 ( -9.098 8.769 -0.803) 12.662 5.037 ( 16.927 -1.679 3.643) 17.396 5.240 ( 7.061 1.931 -0.574) 7.343 5.840 ( -1.002 -2.160 1.993) 3.106 6.039 ( -4.042 -1.406 -0.320) 4.291 11.969 ( 9.995 -6.559 -0.070) 11.955 12.694 ( 28.821 -26.226 0.106) 38.967 14.166 ( -39.775 -11.063 2.791) 41.379 15.164 ( -25.638 -23.308 -0.048) 34.649 17.618 ( 28.065 26.228 -6.651) 38.985 18.402 ( 1.564 15.129 0.580) 15.221 ======================= Grid point 525 (96/112) ======================= q-point: ( 0.42 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( 16.628 1.450 -1.761) 16.784 2.536 ( 5.231 -3.246 -1.880) 6.437 2.912 ( 4.421 12.230 -1.651) 13.109 3.229 ( -7.611 11.650 0.241) 13.918 3.284 ( 9.045 -7.089 -1.441) 11.582 3.719 ( -11.184 -6.941 -1.077) 13.207 4.000 ( 13.029 11.741 -1.106) 17.574 4.513 ( -11.178 10.171 -0.829) 15.135 5.317 ( 10.040 -0.567 3.838) 10.763 5.388 ( 6.022 1.090 0.286) 6.127 5.841 ( 0.920 -1.489 0.907) 1.971 5.952 ( -4.193 -1.326 -0.152) 4.400 12.266 ( 19.012 -8.187 0.454) 20.704 13.316 ( 30.721 -27.177 0.144) 41.017 13.395 ( -34.174 -10.092 1.673) 35.672 14.595 ( -29.412 -25.645 -0.065) 39.022 18.052 ( 15.344 21.849 -3.287) 26.901 18.393 ( -2.680 17.354 -0.262) 17.562 ======================= Grid point 526 (97/112) ======================= q-point: (-0.50 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( -10.513 -0.890 -2.672) 10.884 2.468 ( 10.513 -0.890 -2.672) 10.884 3.055 ( -8.651 12.518 0.081) 15.217 3.055 ( 8.651 12.518 0.081) 15.217 3.489 ( -10.747 -7.888 -1.436) 13.408 3.489 ( 10.747 -7.888 -1.436) 13.408 4.267 ( -12.619 11.145 -0.850) 16.857 4.267 ( 12.619 11.145 -0.850) 16.857 5.440 ( -1.633 0.274 2.397) 2.913 5.440 ( 1.633 0.274 2.397) 2.913 5.878 ( -2.783 -1.317 0.063) 3.080 5.878 ( 2.783 -1.317 0.063) 3.080 12.749 ( -27.686 -9.138 1.113) 29.176 12.749 ( 27.686 -9.138 1.113) 29.176 13.966 ( -31.409 -27.089 -0.055) 41.477 13.966 ( 31.409 -27.089 -0.055) 41.477 18.286 ( -7.937 19.336 -1.427) 20.950 18.286 ( 7.937 19.336 -1.427) 20.950 ======================= Grid point 535 (98/112) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 2.434 2.434 5.606) 6.579 1.602 ( 13.721 13.721 0.705) 19.418 2.547 ( 17.523 17.523 -3.096) 24.974 2.829 ( -0.312 -0.312 0.713) 0.838 3.391 ( 10.650 10.650 -3.312) 15.421 4.066 ( 5.309 5.309 2.416) 7.887 4.097 ( 12.775 12.775 0.303) 18.069 4.105 ( -4.195 -4.195 -1.703) 6.172 5.021 ( 0.191 0.191 -1.029) 1.063 5.165 ( 2.506 2.506 -0.926) 3.663 5.904 ( -6.716 -6.716 3.868) 10.255 6.129 ( -2.218 -2.218 -1.068) 3.313 11.560 ( -1.910 -1.910 0.582) 2.763 11.766 ( -2.646 -2.646 -0.328) 3.757 15.349 ( -28.892 -28.892 7.335) 41.513 15.577 ( -21.355 -21.355 -0.253) 30.202 16.718 ( 51.318 51.318 -16.656) 74.461 18.456 ( 8.181 8.181 1.203) 11.632 ======================= Grid point 536 (99/112) ======================= q-point: ( 0.25 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 10.543 6.277 1.888) 12.415 1.953 ( 18.766 7.314 0.042) 20.141 2.843 ( 10.886 11.017 -3.397) 15.856 2.864 ( 3.654 -2.893 0.298) 4.670 3.604 ( 9.078 11.574 -1.020) 14.745 3.970 ( -6.455 4.442 1.581) 7.993 4.008 ( -2.762 11.522 -2.072) 12.028 4.574 ( 22.658 -2.335 1.671) 22.839 5.015 ( -1.534 6.035 -0.626) 6.258 5.205 ( 2.332 4.013 -0.776) 4.706 5.803 ( -2.755 -4.667 2.714) 6.061 6.073 ( -3.223 -2.460 -0.906) 4.154 11.604 ( 3.700 -19.758 -0.714) 20.114 11.815 ( 9.935 -4.562 0.881) 10.968 14.622 ( -38.665 -24.917 3.711) 46.148 15.115 ( -24.422 -28.622 -0.066) 37.626 17.637 ( 36.713 38.317 -9.805) 53.965 18.632 ( 8.191 14.840 0.886) 16.974 ======================= Grid point 537 (100/112) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( 15.692 7.893 -0.767) 17.582 2.318 ( 15.449 4.455 -0.649) 16.092 2.966 ( 6.234 -5.399 0.208) 8.249 3.011 ( 5.924 7.477 -3.182) 10.056 3.673 ( -3.541 14.415 0.859) 14.869 3.822 ( -8.674 -3.200 1.943) 9.448 4.047 ( 8.211 16.011 -2.951) 18.234 4.925 ( -6.852 10.104 -0.680) 12.227 4.999 ( 18.042 -1.354 2.080) 18.212 5.301 ( 6.574 3.789 -0.151) 7.589 5.783 ( 0.283 -3.004 1.749) 3.488 5.998 ( -3.968 -2.458 -0.749) 4.728 11.717 ( 8.703 -19.747 -0.457) 21.584 12.163 ( 22.211 -19.566 0.585) 29.606 13.825 ( -37.920 -21.929 2.326) 43.865 14.566 ( -28.730 -32.655 -0.051) 43.494 18.233 ( 21.927 30.498 -5.681) 37.990 18.768 ( 4.577 18.717 0.336) 19.271 ======================= Grid point 538 (101/112) ======================= q-point: ( 0.42 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( 15.249 7.206 -2.000) 16.984 2.540 ( 5.077 3.483 -1.687) 6.384 3.110 ( 7.378 -5.936 0.046) 9.470 3.125 ( 6.041 5.084 -1.662) 8.069 3.538 ( -7.766 14.783 0.888) 16.722 3.613 ( -10.930 -1.387 0.933) 11.058 4.275 ( 12.337 14.408 -1.540) 19.030 4.749 ( -9.855 12.130 -0.951) 15.658 5.306 ( 11.458 -0.098 2.438) 11.715 5.430 ( 4.841 2.977 0.586) 5.714 5.800 ( 1.236 -2.282 0.824) 2.723 5.914 ( -4.089 -2.310 -0.531) 4.726 11.992 ( 18.166 -19.264 0.195) 26.479 12.687 ( 28.100 -29.529 0.200) 40.763 13.086 ( -33.530 -20.019 1.499) 39.080 13.945 ( -31.232 -34.947 -0.049) 46.869 18.574 ( 12.018 26.348 -3.149) 29.130 18.812 ( -0.366 21.414 -0.477) 21.423 ======================= Grid point 539 (102/112) ======================= q-point: (-0.50 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( -7.692 4.961 -2.264) 9.429 2.509 ( 7.692 4.961 -2.264) 9.429 3.224 ( -0.643 -2.603 -0.561) 2.739 3.224 ( 0.643 -2.603 -0.561) 2.739 3.439 ( -2.313 8.851 0.904) 9.193 3.439 ( 2.313 8.851 0.904) 9.193 4.526 ( -11.726 13.397 -1.114) 17.839 4.526 ( 11.726 13.397 -1.114) 17.839 5.457 ( -2.943 1.594 1.867) 3.833 5.457 ( 2.943 1.594 1.867) 3.833 5.840 ( -2.854 -2.290 -0.145) 3.663 5.840 ( 2.854 -2.290 -0.145) 3.663 12.459 ( -26.952 -19.205 0.871) 33.106 12.459 ( 26.952 -19.205 0.871) 33.106 13.300 ( -31.020 -34.354 -0.012) 46.286 13.300 ( 31.020 -34.354 -0.012) 46.286 18.751 ( -5.595 23.731 -1.572) 24.432 18.751 ( 5.595 23.731 -1.572) 24.432 ======================= Grid point 549 (103/112) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 12.735 12.735 -0.274) 18.013 2.181 ( 13.777 13.777 -0.095) 19.484 2.841 ( 0.861 0.861 1.096) 1.638 3.018 ( 5.813 5.813 -3.673) 9.003 3.817 ( 7.671 7.671 1.807) 10.998 3.905 ( -3.061 -3.061 0.214) 4.335 4.295 ( 5.239 5.239 -0.477) 7.425 4.656 ( 13.799 13.799 0.535) 19.522 5.130 ( 4.540 4.540 0.012) 6.420 5.275 ( 2.663 2.663 -1.145) 3.937 5.733 ( -1.527 -1.527 2.171) 3.062 6.014 ( -3.261 -3.261 -1.163) 4.756 11.294 ( -8.912 -8.912 -0.480) 12.613 11.794 ( 2.237 2.237 0.650) 3.230 14.002 ( -33.992 -33.992 2.664) 48.146 14.512 ( -29.849 -29.849 -0.135) 42.214 18.331 ( 28.319 28.319 -6.875) 40.634 18.920 ( 12.429 12.429 0.529) 17.585 ======================= Grid point 550 (104/112) ======================= q-point: ( 0.33 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( 15.547 13.037 -1.531) 20.348 2.470 ( 12.988 9.764 -0.379) 16.254 2.892 ( 3.945 -1.734 1.095) 4.446 3.101 ( 2.818 1.516 -2.638) 4.147 3.788 ( -5.793 -0.375 2.765) 6.430 3.910 ( -1.991 7.903 1.082) 8.221 4.380 ( 6.975 14.945 -1.662) 16.575 5.013 ( 17.203 4.415 1.508) 17.824 5.136 ( -3.699 9.826 -0.871) 10.535 5.369 ( 6.605 1.933 -0.597) 6.908 5.738 ( 1.253 -0.792 1.642) 2.212 5.941 ( -3.789 -3.087 -1.202) 5.033 11.255 ( 5.184 -20.413 -0.297) 21.063 11.916 ( 9.790 -6.976 0.372) 12.027 13.282 ( -35.000 -29.978 1.788) 46.118 13.880 ( -31.554 -33.429 -0.076) 45.969 18.799 ( 17.535 23.722 -4.596) 29.855 19.126 ( 7.451 15.464 -0.019) 17.166 ======================= Grid point 551 (105/112) ======================= q-point: ( 0.42 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( 13.293 11.508 -1.851) 17.680 2.664 ( 4.934 7.980 -0.822) 9.418 2.994 ( 5.757 -3.933 0.674) 7.005 3.147 ( 1.250 -2.693 -0.862) 3.092 3.669 ( -4.426 5.447 2.020) 7.303 3.799 ( -7.287 9.318 0.988) 11.870 4.579 ( 11.088 14.746 -1.128) 18.484 4.998 ( -8.144 11.836 -0.495) 14.376 5.335 ( 12.464 3.319 1.258) 12.960 5.497 ( 4.691 2.819 -0.036) 5.473 5.759 ( 0.685 -1.214 0.960) 1.692 5.860 ( -3.960 -2.869 -0.978) 4.987 11.499 ( 18.127 -25.598 0.105) 31.367 12.200 ( 17.791 -18.381 0.081) 25.581 12.587 ( -32.123 -27.414 1.152) 42.246 13.232 ( -30.738 -33.557 -0.084) 45.508 19.072 ( 9.506 21.289 -2.964) 23.503 19.222 ( 1.864 17.733 -0.790) 17.848 ======================= Grid point 552 (106/112) ======================= q-point: (-0.50 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.658 ( -5.342 8.988 -1.441) 10.555 2.658 ( 5.342 8.988 -1.441) 10.555 3.112 ( -4.772 -5.320 0.278) 7.152 3.112 ( 4.772 -5.320 0.278) 7.152 3.665 ( -4.296 9.825 1.190) 10.789 3.665 ( 4.296 9.825 1.190) 10.789 4.804 ( -10.447 13.465 -0.791) 17.061 4.804 ( 10.447 13.465 -0.791) 17.061 5.512 ( -4.136 3.701 1.128) 5.664 5.512 ( 4.136 3.701 1.128) 5.664 5.787 ( -2.664 -2.688 -0.369) 3.803 5.787 ( 2.664 -2.688 -0.369) 3.803 11.973 ( -27.123 -26.557 0.625) 37.965 11.973 ( 27.123 -26.557 0.625) 37.965 12.647 ( -25.468 -28.433 -0.078) 38.172 12.647 ( 25.468 -28.433 -0.078) 38.172 19.205 ( -3.566 19.556 -1.756) 19.956 19.205 ( 3.566 19.556 -1.756) 19.956 ======================= Grid point 563 (107/112) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.441 ( 14.290 14.290 -1.693) 20.280 2.684 ( 9.975 9.975 0.583) 14.118 2.893 ( 1.752 1.752 0.654) 2.563 3.099 ( -1.062 -1.062 -1.193) 1.917 3.781 ( -0.655 -0.655 2.362) 2.537 3.984 ( -0.652 -0.652 1.181) 1.498 4.643 ( 11.295 11.295 -0.816) 15.994 5.191 ( 11.593 11.593 1.632) 16.476 5.309 ( 3.692 3.692 -0.137) 5.223 5.379 ( 2.535 2.535 -2.028) 4.119 5.753 ( 1.527 1.527 1.556) 2.661 5.873 ( -3.503 -3.503 -1.429) 5.155 10.984 ( -4.809 -4.809 -0.051) 6.801 11.834 ( -1.043 -1.043 -0.004) 1.475 12.641 ( -31.243 -31.243 1.241) 44.201 13.199 ( -32.515 -32.515 -0.086) 45.983 19.199 ( 15.231 15.231 -3.606) 21.840 19.388 ( 9.739 9.739 -0.530) 13.784 ======================= Grid point 564 (108/112) ======================= q-point: ( 0.42 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.707 ( 10.630 11.826 -0.759) 15.919 2.832 ( 3.870 6.747 3.037) 8.350 2.959 ( 4.021 1.253 -2.052) 4.685 3.077 ( -0.952 -3.270 -0.345) 3.423 3.769 ( 0.131 3.623 1.605) 3.964 3.914 ( -5.139 2.121 1.024) 5.653 4.868 ( 10.607 13.133 -0.393) 16.886 5.232 ( -6.231 10.844 0.122) 12.507 5.443 ( 10.682 6.359 1.193) 12.489 5.519 ( 7.048 -0.453 -1.650) 7.253 5.763 ( -1.165 1.051 1.424) 2.119 5.798 ( -3.590 -2.889 -1.460) 4.834 11.068 ( 12.536 -14.276 0.191) 19.000 11.884 ( 6.363 -12.699 -0.234) 14.206 12.020 ( -28.945 -26.260 0.801) 39.090 12.571 ( -27.351 -30.561 -0.169) 41.013 19.436 ( 8.090 13.993 -2.740) 16.394 19.525 ( 3.637 11.523 -1.192) 12.142 ======================= Grid point 565 (109/112) ======================= q-point: (-0.50 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.845 ( -2.756 7.847 1.763) 8.502 2.845 ( 2.756 7.847 1.763) 8.502 3.038 ( -3.318 -1.201 -1.549) 3.854 3.038 ( 3.318 -1.201 -1.549) 3.854 3.811 ( -4.037 4.373 1.118) 6.056 3.811 ( 4.037 4.373 1.118) 6.056 5.073 ( -9.048 12.408 -0.235) 15.359 5.073 ( 9.048 12.408 -0.235) 15.359 5.595 ( -2.274 3.525 0.372) 4.212 5.595 ( 2.274 3.525 0.372) 4.212 5.737 ( -1.342 -1.783 -0.398) 2.267 5.737 ( 1.342 -1.783 -0.398) 2.267 11.462 ( -24.427 -20.984 0.468) 32.206 11.462 ( 24.427 -20.984 0.468) 32.206 12.115 ( -16.536 -23.598 -0.265) 28.816 12.115 ( 16.536 -23.598 -0.265) 28.816 19.540 ( -2.148 12.900 -1.943) 13.221 19.540 ( 2.148 12.900 -1.943) 13.221 ======================= Grid point 577 (110/112) ======================= q-point: ( 0.42 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.895 ( 1.237 1.237 6.649) 6.876 2.900 ( 5.063 5.063 4.754) 8.594 3.041 ( 1.343 1.343 -4.552) 4.932 3.053 ( 4.823 4.823 -5.248) 8.606 3.820 ( 1.750 1.750 1.145) 2.727 3.908 ( -1.965 -1.965 0.857) 2.909 5.114 ( 10.724 10.724 0.064) 15.166 5.435 ( 1.537 1.537 0.968) 2.379 5.441 ( 2.742 2.742 -0.435) 3.902 5.617 ( 7.232 7.232 -0.957) 10.272 5.714 ( -4.202 -4.202 -0.466) 5.961 5.792 ( -0.144 -0.144 0.250) 0.322 10.951 ( 2.978 2.978 0.259) 4.219 11.539 ( -20.574 -20.574 0.530) 29.101 11.688 ( -5.711 -5.711 -0.424) 8.087 12.004 ( -23.090 -23.090 -0.308) 32.656 19.652 ( 7.173 7.173 -2.455) 10.437 19.695 ( 5.057 5.057 -1.647) 7.338 ======================= Grid point 578 (111/112) ======================= q-point: (-0.50 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.918 ( -1.034 0.207 6.891) 6.971 2.918 ( 1.034 0.207 6.891) 6.971 3.095 ( -1.276 5.050 -5.795) 7.792 3.095 ( 1.276 5.050 -5.795) 7.792 3.859 ( -2.313 0.848 0.850) 2.606 3.859 ( 2.313 0.848 0.850) 2.606 5.307 ( -7.920 10.125 0.148) 12.856 5.307 ( 7.920 10.125 0.148) 12.856 5.599 ( -6.500 -3.296 -0.180) 7.290 5.599 ( 6.500 -3.296 -0.180) 7.290 5.747 ( -4.274 2.279 -0.181) 4.847 5.747 ( 4.274 2.279 -0.181) 4.847 11.159 ( -15.785 -8.192 0.348) 17.787 11.159 ( 15.785 -8.192 0.348) 17.787 11.689 ( -6.946 -16.820 -0.423) 18.202 11.689 ( 6.946 -16.820 -0.423) 18.202 19.736 ( -1.045 6.226 -2.087) 6.649 19.736 ( 1.045 6.226 -2.087) 6.649 ======================= Grid point 597 (112/112) ======================= q-point: (-0.50 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.916 ( 0.000 0.000 6.826) 6.826 2.916 ( 0.000 0.000 6.826) 6.826 3.156 ( 0.000 0.000 -5.409) 5.409 3.156 ( 0.000 0.000 -5.409) 5.409 3.865 ( 0.000 0.000 0.690) 0.690 3.865 ( 0.000 0.000 0.690) 0.690 5.466 ( 0.000 0.000 0.487) 0.487 5.466 ( 0.000 0.000 0.487) 0.487 5.508 ( -0.000 -0.000 -0.388) 0.388 5.508 ( 0.000 0.000 -0.388) 0.388 5.777 ( 0.000 0.000 -0.253) 0.253 5.777 ( 0.000 0.000 -0.253) 0.253 11.091 ( 0.000 0.000 0.312) 0.312 11.091 ( 0.000 0.000 0.312) 0.312 11.495 ( 0.000 0.000 -0.496) 0.496 11.495 ( 0.000 0.000 -0.496) 0.496 19.799 ( 0.000 0.000 -2.142) 2.142 19.799 ( 0.000 0.000 -2.142) 2.142 =================== 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 2327.940 2327.940 812.396 0.000 0.000 0.000 3/18144 20.0 640.017 640.017 183.467 0.000 0.000 0.000 3/18144 30.0 229.191 229.191 63.350 0.000 0.000 0.000 3/18144 40.0 119.204 119.204 31.284 0.000 0.000 0.000 3/18144 50.0 77.842 77.842 19.205 0.000 0.000 0.000 3/18144 60.0 58.033 58.033 13.510 0.000 0.000 0.000 3/18144 70.0 46.821 46.821 10.370 0.000 0.000 0.000 3/18144 80.0 39.688 39.688 8.428 0.000 0.000 0.000 3/18144 90.0 34.749 34.749 7.122 0.000 0.000 0.000 3/18144 100.0 31.103 31.103 6.185 0.000 0.000 0.000 3/18144 110.0 28.276 28.276 5.481 0.000 -0.000 0.000 3/18144 120.0 26.001 26.001 4.931 0.000 -0.000 0.000 3/18144 130.0 24.114 24.114 4.488 0.000 -0.000 0.000 3/18144 140.0 22.516 22.516 4.125 0.000 -0.000 0.000 3/18144 150.0 21.138 21.138 3.820 0.000 -0.000 0.000 3/18144 160.0 19.933 19.933 3.560 0.000 -0.000 0.000 3/18144 170.0 18.867 18.867 3.336 0.000 -0.000 0.000 3/18144 180.0 17.917 17.917 3.141 0.000 -0.000 0.000 3/18144 190.0 17.063 17.063 2.969 0.000 -0.000 0.000 3/18144 200.0 16.289 16.289 2.816 0.000 -0.000 0.000 3/18144 210.0 15.585 15.585 2.679 0.000 -0.000 0.000 3/18144 220.0 14.941 14.941 2.556 0.000 -0.000 0.000 3/18144 230.0 14.350 14.350 2.444 0.000 -0.000 0.000 3/18144 240.0 13.804 13.804 2.342 0.000 -0.000 0.000 3/18144 250.0 13.299 13.299 2.248 0.000 -0.000 0.000 3/18144 260.0 12.830 12.830 2.162 0.000 -0.000 0.000 3/18144 270.0 12.393 12.393 2.083 0.000 -0.000 0.000 3/18144 280.0 11.985 11.985 2.010 0.000 -0.000 0.000 3/18144 290.0 11.602 11.602 1.941 0.000 -0.000 0.000 3/18144 300.0 11.244 11.244 1.878 0.000 -0.000 0.000 3/18144 310.0 10.907 10.907 1.818 0.000 -0.000 0.000 3/18144 320.0 10.590 10.590 1.762 0.000 -0.000 0.000 3/18144 330.0 10.290 10.290 1.710 0.000 -0.000 0.000 3/18144 340.0 10.007 10.007 1.661 0.000 -0.000 0.000 3/18144 350.0 9.739 9.739 1.614 0.000 -0.000 0.000 3/18144 360.0 9.484 9.484 1.570 0.000 -0.000 0.000 3/18144 370.0 9.243 9.243 1.529 0.000 -0.000 0.000 3/18144 380.0 9.014 9.014 1.490 0.000 -0.000 0.000 3/18144 390.0 8.795 8.795 1.452 0.000 -0.000 0.000 3/18144 400.0 8.587 8.587 1.417 0.000 -0.000 0.000 3/18144 410.0 8.388 8.388 1.383 0.000 -0.000 0.000 3/18144 420.0 8.198 8.198 1.351 0.000 -0.000 0.000 3/18144 430.0 8.017 8.017 1.320 0.000 -0.000 0.000 3/18144 440.0 7.843 7.843 1.291 0.000 -0.000 0.000 3/18144 450.0 7.677 7.677 1.262 0.000 -0.000 0.000 3/18144 460.0 7.517 7.517 1.236 0.000 -0.000 0.000 3/18144 470.0 7.364 7.364 1.210 0.000 -0.000 0.000 3/18144 480.0 7.217 7.217 1.185 0.000 -0.000 0.000 3/18144 490.0 7.075 7.075 1.161 0.000 -0.000 0.000 3/18144 500.0 6.939 6.939 1.139 0.000 -0.000 0.000 3/18144 510.0 6.808 6.808 1.117 0.000 -0.000 0.000 3/18144 520.0 6.682 6.682 1.096 0.000 -0.000 0.000 3/18144 530.0 6.561 6.561 1.075 0.000 -0.000 0.000 3/18144 540.0 6.443 6.443 1.056 0.000 -0.000 0.000 3/18144 550.0 6.330 6.330 1.037 0.000 -0.000 0.000 3/18144 560.0 6.221 6.221 1.019 0.000 -0.000 0.000 3/18144 570.0 6.115 6.115 1.001 0.000 -0.000 0.000 3/18144 580.0 6.013 6.013 0.984 0.000 -0.000 0.000 3/18144 590.0 5.914 5.914 0.968 0.000 -0.000 0.000 3/18144 600.0 5.819 5.819 0.952 0.000 -0.000 0.000 3/18144 610.0 5.726 5.726 0.937 0.000 -0.000 0.000 3/18144 620.0 5.636 5.636 0.922 0.000 -0.000 0.000 3/18144 630.0 5.549 5.549 0.907 0.000 -0.000 0.000 3/18144 640.0 5.465 5.465 0.893 0.000 -0.000 0.000 3/18144 650.0 5.383 5.383 0.880 0.000 -0.000 0.000 3/18144 660.0 5.303 5.303 0.867 0.000 -0.000 0.000 3/18144 670.0 5.226 5.226 0.854 0.000 -0.000 0.000 3/18144 680.0 5.151 5.151 0.842 0.000 -0.000 0.000 3/18144 690.0 5.078 5.078 0.829 0.000 -0.000 0.000 3/18144 700.0 5.008 5.008 0.818 0.000 -0.000 0.000 3/18144 710.0 4.939 4.939 0.806 0.000 -0.000 0.000 3/18144 720.0 4.872 4.872 0.795 0.000 -0.000 0.000 3/18144 730.0 4.806 4.806 0.785 0.000 -0.000 0.000 3/18144 740.0 4.743 4.743 0.774 0.000 -0.000 0.000 3/18144 750.0 4.681 4.681 0.764 0.000 -0.000 0.000 3/18144 760.0 4.620 4.620 0.754 0.000 -0.000 0.000 3/18144 770.0 4.562 4.562 0.744 0.000 -0.000 0.000 3/18144 780.0 4.504 4.504 0.735 0.000 -0.000 0.000 3/18144 790.0 4.448 4.448 0.726 0.000 -0.000 0.000 3/18144 800.0 4.394 4.394 0.717 0.000 -0.000 0.000 3/18144 810.0 4.341 4.341 0.708 0.000 -0.000 0.000 3/18144 820.0 4.289 4.289 0.699 0.000 -0.000 0.000 3/18144 830.0 4.238 4.238 0.691 0.000 -0.000 0.000 3/18144 840.0 4.188 4.188 0.683 0.000 -0.000 0.000 3/18144 850.0 4.140 4.140 0.675 0.000 -0.000 0.000 3/18144 860.0 4.093 4.093 0.667 0.000 -0.000 0.000 3/18144 870.0 4.046 4.046 0.660 0.000 -0.000 0.000 3/18144 880.0 4.001 4.001 0.652 0.000 -0.000 0.000 3/18144 890.0 3.957 3.957 0.645 0.000 -0.000 0.000 3/18144 900.0 3.914 3.914 0.638 0.000 -0.000 0.000 3/18144 910.0 3.871 3.871 0.631 0.000 -0.000 0.000 3/18144 920.0 3.830 3.830 0.624 0.000 -0.000 0.000 3/18144 930.0 3.789 3.789 0.618 0.000 -0.000 0.000 3/18144 940.0 3.749 3.749 0.611 0.000 -0.000 0.000 3/18144 950.0 3.711 3.711 0.605 0.000 -0.000 0.000 3/18144 960.0 3.672 3.672 0.598 0.000 -0.000 0.000 3/18144 970.0 3.635 3.635 0.592 0.000 -0.000 0.000 3/18144 980.0 3.598 3.598 0.586 0.000 -0.000 0.000 3/18144 990.0 3.563 3.563 0.580 0.000 -0.000 0.000 3/18144 1000.0 3.527 3.527 0.575 0.000 -0.000 0.000 3/18144 Thermal conductivity related properties were written into "kappa-m12127.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:45:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|