----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:09:48]------------------------- Compiled with OpenMP support (max 48 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: Pmma (51) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.824937390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.127905220000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.166954380000000 Atomic positions (fractional): *1 Rb 0.25000000000000 0.50000000000000 0.71109581718853 85.468 2 Rb 0.75000000000000 0.50000000000000 0.28890418281147 85.468 *3 Te 0.25000000000000 0.00000000000000 0.30322449699403 127.600 4 Te 0.75000000000000 0.00000000000000 0.69677550300597 127.600 *5 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 6 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.824937390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.127905220000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.166954380000000 Atomic positions (fractional): *1 Rb 0.25000000000000 0.50000000000000 0.71109581718853 85.468 > 1 2 Rb 0.75000000000000 0.50000000000000 0.28890418281147 85.468 > 2 *3 Te 0.25000000000000 0.00000000000000 0.30322449699403 127.600 > 3 4 Te 0.75000000000000 0.00000000000000 0.69677550300597 127.600 > 4 *5 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 5 6 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.474812170000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.383715660000002 0.000000000000000 c 0.000000000000000 0.000000000000000 14.333908760000000 Atomic positions (fractional): *1 Rb 0.08333333333333 0.16666666666667 0.35554790859426 85.468 > 1 2 Rb 0.41666666666667 0.16666666666667 0.35554790859426 85.468 > 1 3 Rb 0.75000000000000 0.16666666666667 0.35554790859426 85.468 > 1 4 Rb 0.08333333333333 0.50000000000000 0.35554790859426 85.468 > 1 5 Rb 0.41666666666667 0.50000000000000 0.35554790859426 85.468 > 1 6 Rb 0.75000000000000 0.50000000000000 0.35554790859426 85.468 > 1 7 Rb 0.08333333333333 0.83333333333333 0.35554790859426 85.468 > 1 8 Rb 0.41666666666667 0.83333333333333 0.35554790859426 85.468 > 1 9 Rb 0.75000000000000 0.83333333333333 0.35554790859426 85.468 > 1 10 Rb 0.08333333333333 0.16666666666667 0.85554790859426 85.468 > 1 11 Rb 0.41666666666667 0.16666666666667 0.85554790859426 85.468 > 1 12 Rb 0.75000000000000 0.16666666666667 0.85554790859426 85.468 > 1 13 Rb 0.08333333333333 0.50000000000000 0.85554790859426 85.468 > 1 14 Rb 0.41666666666667 0.50000000000000 0.85554790859426 85.468 > 1 15 Rb 0.75000000000000 0.50000000000000 0.85554790859426 85.468 > 1 16 Rb 0.08333333333333 0.83333333333333 0.85554790859426 85.468 > 1 17 Rb 0.41666666666667 0.83333333333333 0.85554790859426 85.468 > 1 18 Rb 0.75000000000000 0.83333333333333 0.85554790859426 85.468 > 1 19 Rb 0.25000000000000 0.16666666666667 0.14445209140574 85.468 > 2 20 Rb 0.58333333333333 0.16666666666667 0.14445209140574 85.468 > 2 21 Rb 0.91666666666667 0.16666666666667 0.14445209140574 85.468 > 2 22 Rb 0.25000000000000 0.50000000000000 0.14445209140574 85.468 > 2 23 Rb 0.58333333333333 0.50000000000000 0.14445209140574 85.468 > 2 24 Rb 0.91666666666667 0.50000000000000 0.14445209140574 85.468 > 2 25 Rb 0.25000000000000 0.83333333333333 0.14445209140574 85.468 > 2 26 Rb 0.58333333333333 0.83333333333333 0.14445209140574 85.468 > 2 27 Rb 0.91666666666667 0.83333333333333 0.14445209140574 85.468 > 2 28 Rb 0.25000000000000 0.16666666666667 0.64445209140574 85.468 > 2 29 Rb 0.58333333333333 0.16666666666667 0.64445209140574 85.468 > 2 30 Rb 0.91666666666667 0.16666666666667 0.64445209140574 85.468 > 2 31 Rb 0.25000000000000 0.50000000000000 0.64445209140574 85.468 > 2 32 Rb 0.58333333333333 0.50000000000000 0.64445209140574 85.468 > 2 33 Rb 0.91666666666667 0.50000000000000 0.64445209140574 85.468 > 2 34 Rb 0.25000000000000 0.83333333333333 0.64445209140574 85.468 > 2 35 Rb 0.58333333333333 0.83333333333333 0.64445209140574 85.468 > 2 36 Rb 0.91666666666667 0.83333333333333 0.64445209140574 85.468 > 2 *37 Te 0.08333333333333 0.00000000000000 0.15161224849702 127.600 > 3 38 Te 0.41666666666667 0.00000000000000 0.15161224849702 127.600 > 3 39 Te 0.75000000000000 0.00000000000000 0.15161224849702 127.600 > 3 40 Te 0.08333333333333 0.33333333333333 0.15161224849702 127.600 > 3 41 Te 0.41666666666667 0.33333333333333 0.15161224849702 127.600 > 3 42 Te 0.75000000000000 0.33333333333333 0.15161224849702 127.600 > 3 43 Te 0.08333333333333 0.66666666666667 0.15161224849702 127.600 > 3 44 Te 0.41666666666667 0.66666666666667 0.15161224849702 127.600 > 3 45 Te 0.75000000000000 0.66666666666667 0.15161224849702 127.600 > 3 46 Te 0.08333333333333 0.00000000000000 0.65161224849702 127.600 > 3 47 Te 0.41666666666667 0.00000000000000 0.65161224849702 127.600 > 3 48 Te 0.75000000000000 0.00000000000000 0.65161224849702 127.600 > 3 49 Te 0.08333333333333 0.33333333333333 0.65161224849702 127.600 > 3 50 Te 0.41666666666667 0.33333333333333 0.65161224849702 127.600 > 3 51 Te 0.75000000000000 0.33333333333333 0.65161224849702 127.600 > 3 52 Te 0.08333333333333 0.66666666666667 0.65161224849702 127.600 > 3 53 Te 0.41666666666667 0.66666666666667 0.65161224849702 127.600 > 3 54 Te 0.75000000000000 0.66666666666667 0.65161224849702 127.600 > 3 55 Te 0.25000000000000 0.00000000000000 0.34838775150298 127.600 > 4 56 Te 0.58333333333333 0.00000000000000 0.34838775150298 127.600 > 4 57 Te 0.91666666666667 0.00000000000000 0.34838775150298 127.600 > 4 58 Te 0.25000000000000 0.33333333333333 0.34838775150298 127.600 > 4 59 Te 0.58333333333333 0.33333333333333 0.34838775150298 127.600 > 4 60 Te 0.91666666666667 0.33333333333333 0.34838775150298 127.600 > 4 61 Te 0.25000000000000 0.66666666666667 0.34838775150298 127.600 > 4 62 Te 0.58333333333333 0.66666666666667 0.34838775150298 127.600 > 4 63 Te 0.91666666666667 0.66666666666667 0.34838775150298 127.600 > 4 64 Te 0.25000000000000 0.00000000000000 0.84838775150298 127.600 > 4 65 Te 0.58333333333333 0.00000000000000 0.84838775150298 127.600 > 4 66 Te 0.91666666666667 0.00000000000000 0.84838775150298 127.600 > 4 67 Te 0.25000000000000 0.33333333333333 0.84838775150298 127.600 > 4 68 Te 0.58333333333333 0.33333333333333 0.84838775150298 127.600 > 4 69 Te 0.91666666666667 0.33333333333333 0.84838775150298 127.600 > 4 70 Te 0.25000000000000 0.66666666666667 0.84838775150298 127.600 > 4 71 Te 0.58333333333333 0.66666666666667 0.84838775150298 127.600 > 4 72 Te 0.91666666666667 0.66666666666667 0.84838775150298 127.600 > 4 *73 Au 0.16666666666667 0.00000000000000 0.00000000000000 196.967 > 5 74 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 5 75 Au 0.83333333333333 0.00000000000000 0.00000000000000 196.967 > 5 76 Au 0.16666666666667 0.33333333333333 0.00000000000000 196.967 > 5 77 Au 0.50000000000000 0.33333333333333 0.00000000000000 196.967 > 5 78 Au 0.83333333333333 0.33333333333333 0.00000000000000 196.967 > 5 79 Au 0.16666666666667 0.66666666666667 0.00000000000000 196.967 > 5 80 Au 0.50000000000000 0.66666666666667 0.00000000000000 196.967 > 5 81 Au 0.83333333333333 0.66666666666667 0.00000000000000 196.967 > 5 82 Au 0.16666666666667 0.00000000000000 0.50000000000000 196.967 > 5 83 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 5 84 Au 0.83333333333333 0.00000000000000 0.50000000000000 196.967 > 5 85 Au 0.16666666666667 0.33333333333333 0.50000000000000 196.967 > 5 86 Au 0.50000000000000 0.33333333333333 0.50000000000000 196.967 > 5 87 Au 0.83333333333333 0.33333333333333 0.50000000000000 196.967 > 5 88 Au 0.16666666666667 0.66666666666667 0.50000000000000 196.967 > 5 89 Au 0.50000000000000 0.66666666666667 0.50000000000000 196.967 > 5 90 Au 0.83333333333333 0.66666666666667 0.50000000000000 196.967 > 5 91 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 6 92 Au 0.33333333333333 0.00000000000000 0.00000000000000 196.967 > 6 93 Au 0.66666666666667 0.00000000000000 0.00000000000000 196.967 > 6 94 Au 0.00000000000000 0.33333333333333 0.00000000000000 196.967 > 6 95 Au 0.33333333333333 0.33333333333333 0.00000000000000 196.967 > 6 96 Au 0.66666666666667 0.33333333333333 0.00000000000000 196.967 > 6 97 Au 0.00000000000000 0.66666666666667 0.00000000000000 196.967 > 6 98 Au 0.33333333333333 0.66666666666667 0.00000000000000 196.967 > 6 99 Au 0.66666666666667 0.66666666666667 0.00000000000000 196.967 > 6 100 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 6 101 Au 0.33333333333333 0.00000000000000 0.50000000000000 196.967 > 6 102 Au 0.66666666666667 0.00000000000000 0.50000000000000 196.967 > 6 103 Au 0.00000000000000 0.33333333333333 0.50000000000000 196.967 > 6 104 Au 0.33333333333333 0.33333333333333 0.50000000000000 196.967 > 6 105 Au 0.66666666666667 0.33333333333333 0.50000000000000 196.967 > 6 106 Au 0.00000000000000 0.66666666666667 0.50000000000000 196.967 > 6 107 Au 0.33333333333333 0.66666666666667 0.50000000000000 196.967 > 6 108 Au 0.66666666666667 0.66666666666667 0.50000000000000 196.967 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 17.4629191 0.0000000 0.0000000 0.0000000 3.8412329 0.0000000 0.0000000 0.0000000 7.9037194 -------------------------- Born effective charges -------------------------- 1 Rb 1.4827246 0.0000000 0.0000000 0.0000000 1.4260711 0.0000000 0.0000000 0.0000000 1.3394224 2 Rb 1.4827246 0.0000000 0.0000000 0.0000000 1.4260711 0.0000000 0.0000000 0.0000000 1.3394224 3 Te -2.8034209 0.0000000 0.0000000 0.0000000 -0.8914660 0.0000000 0.0000000 0.0000000 -2.3649900 4 Te -2.8034209 0.0000000 0.0000000 0.0000000 -0.8914660 0.0000000 0.0000000 0.0000000 -2.3649900 5 Au 1.3206963 0.0000000 -2.3436664 0.0000000 -0.5346051 0.0000000 -0.3541117 0.0000000 1.0255675 6 Au 1.3206963 0.0000000 2.3436664 0.0000000 -0.5346051 0.0000000 0.3541117 0.0000000 1.0255675 ---------------------------------------------------------------------------- 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: 464 Number of blocks in projector: 464 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 60 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 44 Use standard eigh solver. Tree of FC basis block matrices: - (464, 453), data: False |-- (44, 44), data: True |-- (60, 60), data: True |-- (88, 85), data: True |-- (88, 85), data: True |-- (88, 85), data: True |-- (96, 94), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.255 Solver_block: 160 / 160 - Time: 0.171 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.435 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 464 Number of blocks in projector: 464 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 60 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 44 Use standard eigh solver. Tree of FC basis block matrices: - (464, 453), data: False |-- (44, 44), data: True |-- (60, 60), data: True |-- (88, 85), data: True |-- (88, 85), data: True |-- (88, 85), data: True |-- (96, 94), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:09:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:09:55]------------------------- Compiled with OpenMP support (max 48 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: Pmma (51) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.824937390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.127905220000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.166954380000000 Atomic positions (fractional): 1 Rb 0.25000000000000 0.50000000000000 0.71109581718853 85.468 2 Rb 0.75000000000000 0.50000000000000 0.28890418281147 85.468 3 Te 0.25000000000000 0.00000000000000 0.30322449699403 127.600 4 Te 0.75000000000000 0.00000000000000 0.69677550300597 127.600 5 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 6 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.474812170000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.383715660000002 0.000000000000000 c 0.000000000000000 0.000000000000000 14.333908760000000 Atomic positions (fractional): 1 Rb 0.08333333333333 0.16666666666667 0.35554790859426 85.468 > 1 2 Rb 0.41666666666667 0.16666666666667 0.35554790859426 85.468 > 1 3 Rb 0.75000000000000 0.16666666666667 0.35554790859426 85.468 > 1 4 Rb 0.08333333333333 0.50000000000000 0.35554790859426 85.468 > 1 5 Rb 0.41666666666667 0.50000000000000 0.35554790859426 85.468 > 1 6 Rb 0.75000000000000 0.50000000000000 0.35554790859426 85.468 > 1 7 Rb 0.08333333333333 0.83333333333333 0.35554790859426 85.468 > 1 8 Rb 0.41666666666667 0.83333333333333 0.35554790859426 85.468 > 1 9 Rb 0.75000000000000 0.83333333333333 0.35554790859426 85.468 > 1 10 Rb 0.08333333333333 0.16666666666667 0.85554790859426 85.468 > 1 11 Rb 0.41666666666667 0.16666666666667 0.85554790859426 85.468 > 1 12 Rb 0.75000000000000 0.16666666666667 0.85554790859426 85.468 > 1 13 Rb 0.08333333333333 0.50000000000000 0.85554790859426 85.468 > 1 14 Rb 0.41666666666667 0.50000000000000 0.85554790859426 85.468 > 1 15 Rb 0.75000000000000 0.50000000000000 0.85554790859426 85.468 > 1 16 Rb 0.08333333333333 0.83333333333333 0.85554790859426 85.468 > 1 17 Rb 0.41666666666667 0.83333333333333 0.85554790859426 85.468 > 1 18 Rb 0.75000000000000 0.83333333333333 0.85554790859426 85.468 > 1 19 Rb 0.25000000000000 0.16666666666667 0.14445209140574 85.468 > 19 20 Rb 0.58333333333333 0.16666666666667 0.14445209140574 85.468 > 19 21 Rb 0.91666666666667 0.16666666666667 0.14445209140574 85.468 > 19 22 Rb 0.25000000000000 0.50000000000000 0.14445209140574 85.468 > 19 23 Rb 0.58333333333333 0.50000000000000 0.14445209140574 85.468 > 19 24 Rb 0.91666666666667 0.50000000000000 0.14445209140574 85.468 > 19 25 Rb 0.25000000000000 0.83333333333333 0.14445209140574 85.468 > 19 26 Rb 0.58333333333333 0.83333333333333 0.14445209140574 85.468 > 19 27 Rb 0.91666666666667 0.83333333333333 0.14445209140574 85.468 > 19 28 Rb 0.25000000000000 0.16666666666667 0.64445209140574 85.468 > 19 29 Rb 0.58333333333333 0.16666666666667 0.64445209140574 85.468 > 19 30 Rb 0.91666666666667 0.16666666666667 0.64445209140574 85.468 > 19 31 Rb 0.25000000000000 0.50000000000000 0.64445209140574 85.468 > 19 32 Rb 0.58333333333333 0.50000000000000 0.64445209140574 85.468 > 19 33 Rb 0.91666666666667 0.50000000000000 0.64445209140574 85.468 > 19 34 Rb 0.25000000000000 0.83333333333333 0.64445209140574 85.468 > 19 35 Rb 0.58333333333333 0.83333333333333 0.64445209140574 85.468 > 19 36 Rb 0.91666666666667 0.83333333333333 0.64445209140574 85.468 > 19 37 Te 0.08333333333333 0.00000000000000 0.15161224849702 127.600 > 37 38 Te 0.41666666666667 0.00000000000000 0.15161224849702 127.600 > 37 39 Te 0.75000000000000 0.00000000000000 0.15161224849702 127.600 > 37 40 Te 0.08333333333333 0.33333333333333 0.15161224849702 127.600 > 37 41 Te 0.41666666666667 0.33333333333333 0.15161224849702 127.600 > 37 42 Te 0.75000000000000 0.33333333333333 0.15161224849702 127.600 > 37 43 Te 0.08333333333333 0.66666666666667 0.15161224849702 127.600 > 37 44 Te 0.41666666666667 0.66666666666667 0.15161224849702 127.600 > 37 45 Te 0.75000000000000 0.66666666666667 0.15161224849702 127.600 > 37 46 Te 0.08333333333333 0.00000000000000 0.65161224849702 127.600 > 37 47 Te 0.41666666666667 0.00000000000000 0.65161224849702 127.600 > 37 48 Te 0.75000000000000 0.00000000000000 0.65161224849702 127.600 > 37 49 Te 0.08333333333333 0.33333333333333 0.65161224849702 127.600 > 37 50 Te 0.41666666666667 0.33333333333333 0.65161224849702 127.600 > 37 51 Te 0.75000000000000 0.33333333333333 0.65161224849702 127.600 > 37 52 Te 0.08333333333333 0.66666666666667 0.65161224849702 127.600 > 37 53 Te 0.41666666666667 0.66666666666667 0.65161224849702 127.600 > 37 54 Te 0.75000000000000 0.66666666666667 0.65161224849702 127.600 > 37 55 Te 0.25000000000000 0.00000000000000 0.34838775150298 127.600 > 55 56 Te 0.58333333333333 0.00000000000000 0.34838775150298 127.600 > 55 57 Te 0.91666666666667 0.00000000000000 0.34838775150298 127.600 > 55 58 Te 0.25000000000000 0.33333333333333 0.34838775150298 127.600 > 55 59 Te 0.58333333333333 0.33333333333333 0.34838775150298 127.600 > 55 60 Te 0.91666666666667 0.33333333333333 0.34838775150298 127.600 > 55 61 Te 0.25000000000000 0.66666666666667 0.34838775150298 127.600 > 55 62 Te 0.58333333333333 0.66666666666667 0.34838775150298 127.600 > 55 63 Te 0.91666666666667 0.66666666666667 0.34838775150298 127.600 > 55 64 Te 0.25000000000000 0.00000000000000 0.84838775150298 127.600 > 55 65 Te 0.58333333333333 0.00000000000000 0.84838775150298 127.600 > 55 66 Te 0.91666666666667 0.00000000000000 0.84838775150298 127.600 > 55 67 Te 0.25000000000000 0.33333333333333 0.84838775150298 127.600 > 55 68 Te 0.58333333333333 0.33333333333333 0.84838775150298 127.600 > 55 69 Te 0.91666666666667 0.33333333333333 0.84838775150298 127.600 > 55 70 Te 0.25000000000000 0.66666666666667 0.84838775150298 127.600 > 55 71 Te 0.58333333333333 0.66666666666667 0.84838775150298 127.600 > 55 72 Te 0.91666666666667 0.66666666666667 0.84838775150298 127.600 > 55 73 Au 0.16666666666667 0.00000000000000 0.00000000000000 196.967 > 73 74 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 73 75 Au 0.83333333333333 0.00000000000000 0.00000000000000 196.967 > 73 76 Au 0.16666666666667 0.33333333333333 0.00000000000000 196.967 > 73 77 Au 0.50000000000000 0.33333333333333 0.00000000000000 196.967 > 73 78 Au 0.83333333333333 0.33333333333333 0.00000000000000 196.967 > 73 79 Au 0.16666666666667 0.66666666666667 0.00000000000000 196.967 > 73 80 Au 0.50000000000000 0.66666666666667 0.00000000000000 196.967 > 73 81 Au 0.83333333333333 0.66666666666667 0.00000000000000 196.967 > 73 82 Au 0.16666666666667 0.00000000000000 0.50000000000000 196.967 > 73 83 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 73 84 Au 0.83333333333333 0.00000000000000 0.50000000000000 196.967 > 73 85 Au 0.16666666666667 0.33333333333333 0.50000000000000 196.967 > 73 86 Au 0.50000000000000 0.33333333333333 0.50000000000000 196.967 > 73 87 Au 0.83333333333333 0.33333333333333 0.50000000000000 196.967 > 73 88 Au 0.16666666666667 0.66666666666667 0.50000000000000 196.967 > 73 89 Au 0.50000000000000 0.66666666666667 0.50000000000000 196.967 > 73 90 Au 0.83333333333333 0.66666666666667 0.50000000000000 196.967 > 73 91 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 91 92 Au 0.33333333333333 0.00000000000000 0.00000000000000 196.967 > 91 93 Au 0.66666666666667 0.00000000000000 0.00000000000000 196.967 > 91 94 Au 0.00000000000000 0.33333333333333 0.00000000000000 196.967 > 91 95 Au 0.33333333333333 0.33333333333333 0.00000000000000 196.967 > 91 96 Au 0.66666666666667 0.33333333333333 0.00000000000000 196.967 > 91 97 Au 0.00000000000000 0.66666666666667 0.00000000000000 196.967 > 91 98 Au 0.33333333333333 0.66666666666667 0.00000000000000 196.967 > 91 99 Au 0.66666666666667 0.66666666666667 0.00000000000000 196.967 > 91 100 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 91 101 Au 0.33333333333333 0.00000000000000 0.50000000000000 196.967 > 91 102 Au 0.66666666666667 0.00000000000000 0.50000000000000 196.967 > 91 103 Au 0.00000000000000 0.33333333333333 0.50000000000000 196.967 > 91 104 Au 0.33333333333333 0.33333333333333 0.50000000000000 196.967 > 91 105 Au 0.66666666666667 0.33333333333333 0.50000000000000 196.967 > 91 106 Au 0.00000000000000 0.66666666666667 0.50000000000000 196.967 > 91 107 Au 0.33333333333333 0.66666666666667 0.50000000000000 196.967 > 91 108 Au 0.66666666666667 0.66666666666667 0.50000000000000 196.967 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 17.4629191 0.0000000 0.0000000 0.0000000 3.8412329 0.0000000 0.0000000 0.0000000 7.9037194 -------------------------- Born effective charges -------------------------- 1 Rb 1.4827246 0.0000000 0.0000000 0.0000000 1.4260711 0.0000000 0.0000000 0.0000000 1.3394224 2 Rb 1.4827246 0.0000000 0.0000000 0.0000000 1.4260711 0.0000000 0.0000000 0.0000000 1.3394224 3 Te -2.8034209 0.0000000 0.0000000 0.0000000 -0.8914660 0.0000000 0.0000000 0.0000000 -2.3649900 4 Te -2.8034209 0.0000000 0.0000000 0.0000000 -0.8914660 0.0000000 0.0000000 0.0000000 -2.3649900 5 Au 1.3206963 0.0000000 -2.3436664 0.0000000 -0.5346051 0.0000000 -0.3541117 0.0000000 1.0255675 6 Au 1.3206963 0.0000000 2.3436664 0.0000000 -0.5346051 0.0000000 0.3541117 0.0000000 1.0255675 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 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 0.0100 0.0000] [ 0.0000 -0.0100 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 0.0100 0.0000] [ 0.0000 -0.0100 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 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:10:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:10:00]------------------------- Compiled with OpenMP support (max 48 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: Pmma (51) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.824937390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.127905220000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.166954380000000 Atomic positions (fractional): 1 Rb 0.25000000000000 0.50000000000000 0.71109581718853 85.468 2 Rb 0.75000000000000 0.50000000000000 0.28890418281147 85.468 3 Te 0.25000000000000 0.00000000000000 0.30322449699403 127.600 4 Te 0.75000000000000 0.00000000000000 0.69677550300597 127.600 5 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 6 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.474812170000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.383715660000002 0.000000000000000 c 0.000000000000000 0.000000000000000 14.333908760000000 Atomic positions (fractional): 1 Rb 0.08333333333333 0.16666666666667 0.35554790859426 85.468 > 1 2 Rb 0.41666666666667 0.16666666666667 0.35554790859426 85.468 > 1 3 Rb 0.75000000000000 0.16666666666667 0.35554790859426 85.468 > 1 4 Rb 0.08333333333333 0.50000000000000 0.35554790859426 85.468 > 1 5 Rb 0.41666666666667 0.50000000000000 0.35554790859426 85.468 > 1 6 Rb 0.75000000000000 0.50000000000000 0.35554790859426 85.468 > 1 7 Rb 0.08333333333333 0.83333333333333 0.35554790859426 85.468 > 1 8 Rb 0.41666666666667 0.83333333333333 0.35554790859426 85.468 > 1 9 Rb 0.75000000000000 0.83333333333333 0.35554790859426 85.468 > 1 10 Rb 0.08333333333333 0.16666666666667 0.85554790859426 85.468 > 1 11 Rb 0.41666666666667 0.16666666666667 0.85554790859426 85.468 > 1 12 Rb 0.75000000000000 0.16666666666667 0.85554790859426 85.468 > 1 13 Rb 0.08333333333333 0.50000000000000 0.85554790859426 85.468 > 1 14 Rb 0.41666666666667 0.50000000000000 0.85554790859426 85.468 > 1 15 Rb 0.75000000000000 0.50000000000000 0.85554790859426 85.468 > 1 16 Rb 0.08333333333333 0.83333333333333 0.85554790859426 85.468 > 1 17 Rb 0.41666666666667 0.83333333333333 0.85554790859426 85.468 > 1 18 Rb 0.75000000000000 0.83333333333333 0.85554790859426 85.468 > 1 19 Rb 0.25000000000000 0.16666666666667 0.14445209140574 85.468 > 19 20 Rb 0.58333333333333 0.16666666666667 0.14445209140574 85.468 > 19 21 Rb 0.91666666666667 0.16666666666667 0.14445209140574 85.468 > 19 22 Rb 0.25000000000000 0.50000000000000 0.14445209140574 85.468 > 19 23 Rb 0.58333333333333 0.50000000000000 0.14445209140574 85.468 > 19 24 Rb 0.91666666666667 0.50000000000000 0.14445209140574 85.468 > 19 25 Rb 0.25000000000000 0.83333333333333 0.14445209140574 85.468 > 19 26 Rb 0.58333333333333 0.83333333333333 0.14445209140574 85.468 > 19 27 Rb 0.91666666666667 0.83333333333333 0.14445209140574 85.468 > 19 28 Rb 0.25000000000000 0.16666666666667 0.64445209140574 85.468 > 19 29 Rb 0.58333333333333 0.16666666666667 0.64445209140574 85.468 > 19 30 Rb 0.91666666666667 0.16666666666667 0.64445209140574 85.468 > 19 31 Rb 0.25000000000000 0.50000000000000 0.64445209140574 85.468 > 19 32 Rb 0.58333333333333 0.50000000000000 0.64445209140574 85.468 > 19 33 Rb 0.91666666666667 0.50000000000000 0.64445209140574 85.468 > 19 34 Rb 0.25000000000000 0.83333333333333 0.64445209140574 85.468 > 19 35 Rb 0.58333333333333 0.83333333333333 0.64445209140574 85.468 > 19 36 Rb 0.91666666666667 0.83333333333333 0.64445209140574 85.468 > 19 37 Te 0.08333333333333 0.00000000000000 0.15161224849702 127.600 > 37 38 Te 0.41666666666667 0.00000000000000 0.15161224849702 127.600 > 37 39 Te 0.75000000000000 0.00000000000000 0.15161224849702 127.600 > 37 40 Te 0.08333333333333 0.33333333333333 0.15161224849702 127.600 > 37 41 Te 0.41666666666667 0.33333333333333 0.15161224849702 127.600 > 37 42 Te 0.75000000000000 0.33333333333333 0.15161224849702 127.600 > 37 43 Te 0.08333333333333 0.66666666666667 0.15161224849702 127.600 > 37 44 Te 0.41666666666667 0.66666666666667 0.15161224849702 127.600 > 37 45 Te 0.75000000000000 0.66666666666667 0.15161224849702 127.600 > 37 46 Te 0.08333333333333 0.00000000000000 0.65161224849702 127.600 > 37 47 Te 0.41666666666667 0.00000000000000 0.65161224849702 127.600 > 37 48 Te 0.75000000000000 0.00000000000000 0.65161224849702 127.600 > 37 49 Te 0.08333333333333 0.33333333333333 0.65161224849702 127.600 > 37 50 Te 0.41666666666667 0.33333333333333 0.65161224849702 127.600 > 37 51 Te 0.75000000000000 0.33333333333333 0.65161224849702 127.600 > 37 52 Te 0.08333333333333 0.66666666666667 0.65161224849702 127.600 > 37 53 Te 0.41666666666667 0.66666666666667 0.65161224849702 127.600 > 37 54 Te 0.75000000000000 0.66666666666667 0.65161224849702 127.600 > 37 55 Te 0.25000000000000 0.00000000000000 0.34838775150298 127.600 > 55 56 Te 0.58333333333333 0.00000000000000 0.34838775150298 127.600 > 55 57 Te 0.91666666666667 0.00000000000000 0.34838775150298 127.600 > 55 58 Te 0.25000000000000 0.33333333333333 0.34838775150298 127.600 > 55 59 Te 0.58333333333333 0.33333333333333 0.34838775150298 127.600 > 55 60 Te 0.91666666666667 0.33333333333333 0.34838775150298 127.600 > 55 61 Te 0.25000000000000 0.66666666666667 0.34838775150298 127.600 > 55 62 Te 0.58333333333333 0.66666666666667 0.34838775150298 127.600 > 55 63 Te 0.91666666666667 0.66666666666667 0.34838775150298 127.600 > 55 64 Te 0.25000000000000 0.00000000000000 0.84838775150298 127.600 > 55 65 Te 0.58333333333333 0.00000000000000 0.84838775150298 127.600 > 55 66 Te 0.91666666666667 0.00000000000000 0.84838775150298 127.600 > 55 67 Te 0.25000000000000 0.33333333333333 0.84838775150298 127.600 > 55 68 Te 0.58333333333333 0.33333333333333 0.84838775150298 127.600 > 55 69 Te 0.91666666666667 0.33333333333333 0.84838775150298 127.600 > 55 70 Te 0.25000000000000 0.66666666666667 0.84838775150298 127.600 > 55 71 Te 0.58333333333333 0.66666666666667 0.84838775150298 127.600 > 55 72 Te 0.91666666666667 0.66666666666667 0.84838775150298 127.600 > 55 73 Au 0.16666666666667 0.00000000000000 0.00000000000000 196.967 > 73 74 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 73 75 Au 0.83333333333333 0.00000000000000 0.00000000000000 196.967 > 73 76 Au 0.16666666666667 0.33333333333333 0.00000000000000 196.967 > 73 77 Au 0.50000000000000 0.33333333333333 0.00000000000000 196.967 > 73 78 Au 0.83333333333333 0.33333333333333 0.00000000000000 196.967 > 73 79 Au 0.16666666666667 0.66666666666667 0.00000000000000 196.967 > 73 80 Au 0.50000000000000 0.66666666666667 0.00000000000000 196.967 > 73 81 Au 0.83333333333333 0.66666666666667 0.00000000000000 196.967 > 73 82 Au 0.16666666666667 0.00000000000000 0.50000000000000 196.967 > 73 83 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 73 84 Au 0.83333333333333 0.00000000000000 0.50000000000000 196.967 > 73 85 Au 0.16666666666667 0.33333333333333 0.50000000000000 196.967 > 73 86 Au 0.50000000000000 0.33333333333333 0.50000000000000 196.967 > 73 87 Au 0.83333333333333 0.33333333333333 0.50000000000000 196.967 > 73 88 Au 0.16666666666667 0.66666666666667 0.50000000000000 196.967 > 73 89 Au 0.50000000000000 0.66666666666667 0.50000000000000 196.967 > 73 90 Au 0.83333333333333 0.66666666666667 0.50000000000000 196.967 > 73 91 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 91 92 Au 0.33333333333333 0.00000000000000 0.00000000000000 196.967 > 91 93 Au 0.66666666666667 0.00000000000000 0.00000000000000 196.967 > 91 94 Au 0.00000000000000 0.33333333333333 0.00000000000000 196.967 > 91 95 Au 0.33333333333333 0.33333333333333 0.00000000000000 196.967 > 91 96 Au 0.66666666666667 0.33333333333333 0.00000000000000 196.967 > 91 97 Au 0.00000000000000 0.66666666666667 0.00000000000000 196.967 > 91 98 Au 0.33333333333333 0.66666666666667 0.00000000000000 196.967 > 91 99 Au 0.66666666666667 0.66666666666667 0.00000000000000 196.967 > 91 100 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 91 101 Au 0.33333333333333 0.00000000000000 0.50000000000000 196.967 > 91 102 Au 0.66666666666667 0.00000000000000 0.50000000000000 196.967 > 91 103 Au 0.00000000000000 0.33333333333333 0.50000000000000 196.967 > 91 104 Au 0.33333333333333 0.33333333333333 0.50000000000000 196.967 > 91 105 Au 0.66666666666667 0.33333333333333 0.50000000000000 196.967 > 91 106 Au 0.00000000000000 0.66666666666667 0.50000000000000 196.967 > 91 107 Au 0.33333333333333 0.66666666666667 0.50000000000000 196.967 > 91 108 Au 0.66666666666667 0.66666666666667 0.50000000000000 196.967 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 17.4629191 0.0000000 0.0000000 0.0000000 3.8412329 0.0000000 0.0000000 0.0000000 7.9037194 -------------------------- Born effective charges -------------------------- 1 Rb 1.4827246 0.0000000 0.0000000 0.0000000 1.4260711 0.0000000 0.0000000 0.0000000 1.3394224 2 Rb 1.4827246 0.0000000 0.0000000 0.0000000 1.4260711 0.0000000 0.0000000 0.0000000 1.3394224 3 Te -2.8034209 0.0000000 0.0000000 0.0000000 -0.8914660 0.0000000 0.0000000 0.0000000 -2.3649900 4 Te -2.8034209 0.0000000 0.0000000 0.0000000 -0.8914660 0.0000000 0.0000000 0.0000000 -2.3649900 5 Au 1.3206963 0.0000000 -2.3436664 0.0000000 -0.5346051 0.0000000 -0.3541117 0.0000000 1.0255675 6 Au 1.3206963 0.0000000 2.3436664 0.0000000 -0.5346051 0.0000000 0.3541117 0.0000000 1.0255675 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 10 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: 0.69, Number of G-points: 307, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/120) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120 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 1.136 ( 0.000 0.000 0.000) 0.000 1.496 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.826 ( 0.000 0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 2.007 ( 0.000 0.000 0.000) 0.000 2.033 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.425 ( 0.000 0.000 0.000) 0.000 3.189 ( 0.000 0.000 0.000) 0.000 4.694 ( 0.000 0.000 0.000) 0.000 4.783 ( 0.000 0.000 0.000) 0.000 6.062 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/120) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.186 ( 10.290 0.000 0.000) 10.290 0.279 ( 14.761 0.000 0.000) 14.761 0.393 ( 20.458 0.000 0.000) 20.458 1.148 ( 0.810 0.000 0.000) 0.810 1.490 ( -0.153 0.000 0.000) 0.153 1.531 ( -1.418 0.000 0.000) 1.418 1.583 ( -3.429 0.000 0.000) 3.429 1.797 ( -0.484 0.000 0.000) 0.484 1.867 ( 3.507 0.000 0.000) 3.507 1.961 ( 1.687 0.000 0.000) 1.687 2.020 ( 1.212 0.000 0.000) 1.212 2.029 ( -0.399 0.000 0.000) 0.399 2.371 ( -2.745 0.000 0.000) 2.745 2.397 ( -2.906 0.000 0.000) 2.906 3.249 ( 5.919 0.000 0.000) 5.919 4.584 ( -9.352 0.000 0.000) 9.352 5.130 ( 8.620 0.000 0.000) 8.620 6.048 ( -1.476 0.000 0.000) 1.476 ======================= Grid point 2 (3/120) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( 11.237 0.000 0.000) 11.237 0.560 ( 14.475 0.000 0.000) 14.475 0.778 ( 19.854 0.000 0.000) 19.854 1.143 ( -1.847 0.000 0.000) 1.847 1.493 ( -5.825 0.000 0.000) 5.825 1.515 ( 3.309 0.000 0.000) 3.309 1.518 ( 0.307 0.000 0.000) 0.307 1.778 ( -1.535 0.000 0.000) 1.535 1.929 ( 2.218 0.000 0.000) 2.218 2.007 ( 2.897 0.000 0.000) 2.897 2.017 ( -0.920 0.000 0.000) 0.920 2.048 ( 1.619 0.000 0.000) 1.619 2.298 ( -4.705 0.000 0.000) 4.705 2.318 ( -5.110 0.000 0.000) 5.110 3.397 ( 9.085 0.000 0.000) 9.085 4.384 ( -11.166 0.000 0.000) 11.166 5.312 ( 9.933 0.000 0.000) 9.933 6.004 ( -3.082 0.000 0.000) 3.082 ======================= Grid point 3 (4/120) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 10.744 0.000 0.000) 10.744 0.822 ( 12.780 0.000 0.000) 12.780 1.073 ( -5.205 0.000 0.000) 5.205 1.146 ( 18.342 0.000 0.000) 18.342 1.369 ( -6.855 0.000 0.000) 6.855 1.543 ( 2.244 0.000 0.000) 2.244 1.617 ( 6.931 0.000 0.000) 6.931 1.739 ( -2.582 0.000 0.000) 2.582 1.923 ( -3.663 0.000 0.000) 3.663 1.986 ( -2.701 0.000 0.000) 2.701 2.065 ( 3.064 0.000 0.000) 3.064 2.078 ( 1.448 0.000 0.000) 1.448 2.204 ( -4.675 0.000 0.000) 4.675 2.220 ( -4.467 0.000 0.000) 4.467 3.579 ( 9.782 0.000 0.000) 9.782 4.169 ( -11.204 0.000 0.000) 11.204 5.500 ( 9.628 0.000 0.000) 9.628 5.929 ( -4.861 0.000 0.000) 4.861 ======================= Grid point 4 (5/120) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 9.145 0.000 0.000) 9.145 0.953 ( -7.304 0.000 0.000) 7.304 1.042 ( 10.305 0.000 0.000) 10.305 1.218 ( -8.131 0.000 0.000) 8.131 1.480 ( 15.009 0.000 0.000) 15.009 1.593 ( 2.316 0.000 0.000) 2.316 1.687 ( -2.311 0.000 0.000) 2.311 1.762 ( 7.867 0.000 0.000) 7.867 1.778 ( -10.622 0.000 0.000) 10.622 1.901 ( -6.241 0.000 0.000) 6.241 2.104 ( 1.346 0.000 0.000) 1.346 2.118 ( 2.444 0.000 0.000) 2.444 2.136 ( -2.374 0.000 0.000) 2.374 2.160 ( -2.183 0.000 0.000) 2.183 3.767 ( 9.918 0.000 0.000) 9.918 3.961 ( -10.519 0.000 0.000) 10.519 5.673 ( 8.437 0.000 0.000) 8.437 5.818 ( -6.725 0.000 0.000) 6.725 ======================= Grid point 9 (6/120) ======================= q-point: ( 0.00 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-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| 0.166 ( 0.000 8.491 0.000) 8.491 0.213 ( 0.000 10.702 0.000) 10.702 0.372 ( 0.000 18.308 0.000) 18.308 1.170 ( 0.000 3.227 0.000) 3.227 1.461 ( 0.000 -3.236 0.000) 3.236 1.546 ( 0.000 -0.330 0.000) 0.330 1.602 ( 0.000 -0.186 0.000) 0.186 1.650 ( 0.000 -0.957 0.000) 0.957 1.858 ( 0.000 2.919 0.000) 2.919 1.885 ( 0.000 -4.249 0.000) 4.249 1.991 ( 0.000 -1.596 0.000) 1.596 2.135 ( 0.000 4.973 0.000) 4.973 2.445 ( 0.000 1.955 0.000) 1.955 2.984 ( 0.000 -1.524 0.000) 1.524 3.184 ( 0.000 -0.502 0.000) 0.502 4.692 ( 0.000 -0.208 0.000) 0.208 4.782 ( 0.000 -0.113 0.000) 0.113 6.060 ( 0.000 -0.119 0.000) 0.119 ======================= Grid point 10 (7/120) ======================= q-point: ( 0.11 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( 5.790 8.876 0.000) 10.597 0.323 ( 12.568 4.228 0.000) 13.260 0.518 ( 14.349 10.927 0.000) 18.037 1.173 ( -0.120 2.279 0.000) 2.283 1.445 ( -0.662 -3.381 0.000) 3.446 1.554 ( 0.456 1.316 0.000) 1.393 1.583 ( -3.288 -0.029 0.000) 3.288 1.751 ( 3.032 -3.612 0.000) 4.716 1.887 ( 2.686 1.920 0.000) 3.302 1.889 ( 1.103 -4.357 0.000) 4.495 2.001 ( 0.943 -1.783 0.000) 2.017 2.116 ( -1.138 5.511 0.000) 5.627 2.419 ( -2.702 2.123 0.000) 3.436 2.476 ( -12.279 8.243 0.000) 14.789 3.244 ( 5.979 -0.439 0.000) 5.995 4.573 ( -8.918 -1.044 0.000) 8.979 5.097 ( 11.556 -2.843 0.000) 11.900 6.046 ( -1.479 -0.120 0.000) 1.483 ======================= Grid point 11 (8/120) ======================= q-point: ( 0.22 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 8.777 4.433 0.000) 9.833 0.580 ( 13.766 2.090 0.000) 13.924 0.835 ( 17.613 5.146 0.000) 18.350 1.148 ( -2.720 0.293 0.000) 2.736 1.462 ( 2.515 -2.614 0.000) 3.627 1.494 ( -5.730 0.163 0.000) 5.732 1.571 ( 1.891 2.745 0.000) 3.333 1.758 ( -1.222 -1.935 0.000) 2.288 1.925 ( 2.033 -4.415 0.000) 4.861 1.936 ( 1.570 0.786 0.000) 1.756 2.023 ( 1.485 -2.276 0.000) 2.718 2.101 ( -0.414 4.575 0.000) 4.593 2.329 ( -5.789 2.908 0.000) 6.478 2.346 ( -4.791 2.538 0.000) 5.422 3.394 ( 9.166 -0.295 0.000) 9.170 4.378 ( -10.989 -0.569 0.000) 11.003 5.300 ( 10.287 -1.145 0.000) 10.350 6.003 ( -3.104 -0.140 0.000) 3.108 ======================= Grid point 12 (9/120) ======================= q-point: ( 0.33 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 9.926 1.513 0.000) 10.041 0.833 ( 12.431 1.168 0.000) 12.486 1.071 ( -5.223 -0.383 0.000) 5.237 1.168 ( 16.822 2.018 0.000) 16.943 1.373 ( -6.698 0.378 0.000) 6.708 1.520 ( 3.084 -1.824 0.000) 3.583 1.644 ( 5.807 2.197 0.000) 6.209 1.723 ( -2.289 -1.433 0.000) 2.701 1.915 ( -4.216 -0.733 0.000) 4.280 1.947 ( -0.289 -3.324 0.000) 3.336 2.062 ( 2.291 -1.303 0.000) 2.635 2.101 ( 0.465 2.860 0.000) 2.897 2.227 ( -4.774 2.223 0.000) 5.266 2.250 ( -4.764 2.662 0.000) 5.457 3.578 ( 9.829 -0.166 0.000) 9.831 4.165 ( -11.116 -0.343 0.000) 11.121 5.492 ( 9.757 -0.781 0.000) 9.788 5.927 ( -4.921 -0.216 0.000) 4.926 ======================= Grid point 13 (10/120) ======================= q-point: ( 0.44 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 8.853 0.388 0.000) 8.861 0.951 ( -6.971 -0.185 0.000) 6.974 1.050 ( 9.986 0.785 0.000) 10.017 1.222 ( -8.006 0.476 0.000) 8.020 1.477 ( 13.293 -0.533 0.000) 13.303 1.573 ( 1.899 -1.909 0.000) 2.693 1.680 ( -1.331 -0.388 0.000) 1.387 1.769 ( -0.088 0.112 0.000) 0.142 1.782 ( -2.284 0.735 0.000) 2.399 1.897 ( -4.965 -0.737 0.000) 5.019 2.100 ( 1.636 -0.366 0.000) 1.676 2.115 ( 0.481 0.202 0.000) 0.522 2.163 ( -1.482 2.228 0.000) 2.676 2.179 ( -2.535 1.907 0.000) 3.172 3.765 ( 9.904 -0.133 0.000) 9.905 3.959 ( -10.460 -0.206 0.000) 10.462 5.668 ( 8.549 -0.564 0.000) 8.568 5.815 ( -6.822 -0.365 0.000) 6.832 ======================= Grid point 18 (11/120) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( 0.000 8.089 0.000) 8.089 0.413 ( 0.000 9.738 0.000) 9.738 0.698 ( 0.000 14.726 0.000) 14.726 1.242 ( 0.000 3.465 0.000) 3.465 1.386 ( 0.000 -4.057 0.000) 4.057 1.546 ( 0.000 0.636 0.000) 0.636 1.592 ( 0.000 -1.087 0.000) 1.087 1.628 ( 0.000 -1.010 0.000) 1.010 1.813 ( 0.000 -2.742 0.000) 2.742 1.924 ( 0.000 3.536 0.000) 3.536 1.950 ( 0.000 -2.396 0.000) 2.396 2.234 ( 0.000 4.994 0.000) 4.994 2.493 ( 0.000 2.762 0.000) 2.762 2.940 ( 0.000 -2.924 0.000) 2.924 3.171 ( 0.000 -0.832 0.000) 0.832 4.686 ( 0.000 -0.335 0.000) 0.335 4.779 ( 0.000 -0.184 0.000) 0.184 6.057 ( 0.000 -0.194 0.000) 0.194 ======================= Grid point 19 (12/120) ======================= q-point: ( 0.11 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 9.252 6.136 0.000) 11.101 0.480 ( 4.765 9.387 0.000) 10.527 0.749 ( 6.473 11.517 0.000) 13.211 1.216 ( -2.858 1.574 0.000) 3.262 1.378 ( 0.462 -3.120 0.000) 3.154 1.581 ( 2.559 1.790 0.000) 3.123 1.583 ( -2.971 0.083 0.000) 2.972 1.680 ( 4.115 -3.587 0.000) 5.459 1.815 ( 0.463 -3.014 0.000) 3.049 1.930 ( 1.140 1.503 0.000) 1.886 1.961 ( 0.530 -1.424 0.000) 1.520 2.219 ( -1.404 5.007 0.000) 5.201 2.470 ( -2.394 2.896 0.000) 3.757 2.613 ( -17.341 4.982 0.000) 18.042 3.233 ( 6.155 -0.709 0.000) 6.196 4.550 ( -8.612 -1.137 0.000) 8.687 5.041 ( 13.841 -2.586 0.000) 14.081 6.043 ( -1.485 -0.195 0.000) 1.498 ======================= Grid point 20 (13/120) ======================= q-point: ( 0.22 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 4.601 8.063 0.000) 9.284 0.639 ( 12.100 3.848 0.000) 12.697 0.947 ( 13.034 5.612 0.000) 14.191 1.144 ( -4.365 -0.916 0.000) 4.460 1.417 ( 3.191 -2.066 0.000) 3.802 1.500 ( -5.440 0.469 0.000) 5.460 1.626 ( 2.400 2.983 0.000) 3.829 1.713 ( -0.229 -2.349 0.000) 2.360 1.839 ( 1.771 -4.332 0.000) 4.680 1.953 ( -1.252 -0.044 0.000) 1.253 1.976 ( 3.002 -1.498 0.000) 3.355 2.189 ( -1.562 4.373 0.000) 4.644 2.395 ( -7.486 3.345 0.000) 8.199 2.404 ( -4.450 3.155 0.000) 5.455 3.386 ( 9.379 -0.457 0.000) 9.390 4.364 ( -10.609 -0.831 0.000) 10.641 5.271 ( 10.991 -1.684 0.000) 11.120 5.999 ( -3.162 -0.228 0.000) 3.170 ======================= Grid point 21 (14/120) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 7.104 4.384 0.000) 8.348 0.868 ( 11.510 2.435 0.000) 11.765 1.055 ( -4.989 -1.263 0.000) 5.146 1.206 ( 13.221 1.403 0.000) 13.295 1.385 ( -6.153 0.952 0.000) 6.227 1.482 ( 3.244 -1.999 0.000) 3.811 1.688 ( 4.306 2.063 0.000) 4.774 1.695 ( -1.304 -1.075 0.000) 1.690 1.868 ( 0.932 -4.691 0.000) 4.782 1.897 ( -4.607 -1.041 0.000) 4.723 2.040 ( 3.342 -0.678 0.000) 3.410 2.162 ( -1.341 3.221 0.000) 3.489 2.280 ( -4.891 2.898 0.000) 5.685 2.309 ( -5.115 3.180 0.000) 6.022 3.573 ( 9.948 -0.259 0.000) 9.952 4.156 ( -10.891 -0.516 0.000) 10.903 5.472 ( 10.073 -1.217 0.000) 10.146 5.921 ( -5.074 -0.346 0.000) 5.086 ======================= Grid point 22 (15/120) ======================= q-point: ( 0.44 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 7.383 1.517 0.000) 7.537 0.947 ( -6.101 -0.260 0.000) 6.107 1.073 ( 9.483 1.520 0.000) 9.604 1.236 ( -7.504 0.827 0.000) 7.549 1.454 ( 9.313 -1.681 0.000) 9.464 1.527 ( 0.814 -2.560 0.000) 2.686 1.682 ( 0.920 0.592 0.000) 1.094 1.763 ( -2.853 -0.718 0.000) 2.942 1.798 ( 0.614 0.605 0.000) 0.861 1.860 ( -2.059 -3.072 0.000) 3.698 2.096 ( 2.452 0.207 0.000) 2.461 2.134 ( -1.637 1.759 0.000) 2.403 2.214 ( -1.635 2.806 0.000) 3.247 2.227 ( -2.906 2.810 0.000) 4.042 3.762 ( 9.875 -0.205 0.000) 9.877 3.954 ( -10.313 -0.305 0.000) 10.317 5.653 ( 8.832 -0.886 0.000) 8.876 5.805 ( -7.067 -0.578 0.000) 7.091 ======================= Grid point 27 (16/120) ======================= q-point: ( 0.00 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-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| 0.476 ( 0.000 6.854 0.000) 6.854 0.587 ( 0.000 7.876 0.000) 7.876 0.931 ( 0.000 8.936 0.000) 8.936 1.283 ( 0.000 0.505 0.000) 0.505 1.312 ( 0.000 -3.407 0.000) 3.407 1.556 ( 0.000 -2.309 0.000) 2.309 1.583 ( 0.000 3.083 0.000) 3.083 1.617 ( 0.000 -0.230 0.000) 0.230 1.788 ( 0.000 0.246 0.000) 0.246 1.901 ( 0.000 -2.547 0.000) 2.547 1.988 ( 0.000 2.878 0.000) 2.878 2.326 ( 0.000 4.383 0.000) 4.383 2.545 ( 0.000 2.441 0.000) 2.441 2.872 ( 0.000 -3.864 0.000) 3.864 3.154 ( 0.000 -0.859 0.000) 0.859 4.679 ( 0.000 -0.332 0.000) 0.332 4.775 ( 0.000 -0.185 0.000) 0.185 6.053 ( 0.000 -0.195 0.000) 0.195 ======================= Grid point 28 (17/120) ======================= q-point: ( 0.11 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 7.141 5.980 0.000) 9.314 0.651 ( 5.184 7.886 0.000) 9.437 0.938 ( 1.677 7.433 0.000) 7.620 1.218 ( -5.357 -1.210 0.000) 5.492 1.330 ( 1.777 -1.967 0.000) 2.651 1.584 ( -1.761 -0.346 0.000) 1.794 1.614 ( 2.896 -2.869 0.000) 4.077 1.631 ( 3.704 3.319 0.000) 4.973 1.780 ( -0.729 -0.415 0.000) 0.839 1.898 ( 0.094 -2.695 0.000) 2.696 1.990 ( 0.024 2.277 0.000) 2.277 2.310 ( -1.596 4.282 0.000) 4.570 2.524 ( -2.229 2.491 0.000) 3.343 2.666 ( -14.791 0.719 0.000) 14.808 3.218 ( 6.411 -0.706 0.000) 6.450 4.531 ( -8.901 -0.756 0.000) 8.933 5.000 ( 13.678 -1.633 0.000) 13.776 6.039 ( -1.495 -0.197 0.000) 1.507 ======================= Grid point 29 (18/120) ======================= q-point: ( 0.22 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 10.373 4.453 0.000) 11.289 0.727 ( 2.707 8.498 0.000) 8.919 1.033 ( 8.143 2.830 0.000) 8.620 1.114 ( -5.199 -1.929 0.000) 5.546 1.378 ( 3.230 -1.955 0.000) 3.776 1.512 ( -4.931 0.647 0.000) 4.973 1.669 ( 2.020 -2.382 0.000) 3.123 1.686 ( 1.907 3.079 0.000) 3.622 1.766 ( -0.519 -2.568 0.000) 2.620 1.911 ( 0.463 -2.550 0.000) 2.592 1.991 ( 0.694 1.372 0.000) 1.537 2.270 ( -2.420 3.893 0.000) 4.584 2.446 ( -8.140 1.679 0.000) 8.311 2.461 ( -4.312 2.584 0.000) 5.027 3.377 ( 9.642 -0.431 0.000) 9.652 4.348 ( -10.279 -0.728 0.000) 10.305 5.239 ( 11.536 -1.517 0.000) 11.635 5.995 ( -3.231 -0.229 0.000) 3.239 ======================= Grid point 30 (19/120) ======================= q-point: ( 0.33 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 3.421 6.213 0.000) 7.092 0.924 ( 10.206 3.044 0.000) 10.650 1.024 ( -4.256 -1.748 0.000) 4.601 1.209 ( 8.984 -1.201 0.000) 9.064 1.411 ( -4.843 1.756 0.000) 5.151 1.444 ( 3.275 -1.867 0.000) 3.770 1.689 ( 0.225 0.432 0.000) 0.487 1.715 ( 1.405 0.558 0.000) 1.512 1.768 ( 0.734 -5.290 0.000) 5.340 1.879 ( -3.517 -0.640 0.000) 3.575 2.039 ( 3.741 0.481 0.000) 3.772 2.224 ( -2.322 3.114 0.000) 3.885 2.329 ( -4.739 1.814 0.000) 5.075 2.367 ( -5.255 2.600 0.000) 5.863 3.568 ( 10.082 -0.245 0.000) 10.085 4.146 ( -10.628 -0.467 0.000) 10.639 5.448 ( 10.428 -1.164 0.000) 10.492 5.914 ( -5.257 -0.343 0.000) 5.268 ======================= Grid point 31 (20/120) ======================= q-point: ( 0.44 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 4.383 2.602 0.000) 5.097 0.941 ( -4.269 -0.249 0.000) 4.276 1.106 ( 8.494 1.716 0.000) 8.665 1.245 ( -5.546 -0.301 0.000) 5.554 1.428 ( 5.708 -0.321 0.000) 5.717 1.484 ( 0.237 -1.516 0.000) 1.534 1.696 ( 1.192 0.430 0.000) 1.268 1.731 ( -0.727 -2.686 0.000) 2.782 1.784 ( 0.656 -4.227 0.000) 4.278 1.806 ( -2.872 0.304 0.000) 2.888 2.113 ( 3.819 1.436 0.000) 4.080 2.178 ( -2.802 2.508 0.000) 3.760 2.263 ( -1.626 2.075 0.000) 2.636 2.280 ( -3.203 2.413 0.000) 4.010 3.758 ( 9.853 -0.192 0.000) 9.855 3.948 ( -10.151 -0.273 0.000) 10.154 5.635 ( 9.163 -0.855 0.000) 9.203 5.794 ( -7.357 -0.564 0.000) 7.378 ======================= Grid point 36 (21/120) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 0.000 4.215 0.000) 4.215 0.712 ( 0.000 4.670 0.000) 4.670 1.048 ( 0.000 3.379 0.000) 3.379 1.259 ( 0.000 -1.922 0.000) 1.922 1.273 ( 0.000 -0.991 0.000) 0.991 1.513 ( 0.000 -1.876 0.000) 1.876 1.615 ( 0.000 -0.049 0.000) 0.049 1.651 ( 0.000 3.323 0.000) 3.323 1.813 ( 0.000 1.772 0.000) 1.772 1.854 ( 0.000 -2.164 0.000) 2.164 2.033 ( 0.000 1.592 0.000) 1.592 2.401 ( 0.000 3.162 0.000) 3.162 2.584 ( 0.000 1.391 0.000) 1.391 2.798 ( 0.000 -3.395 0.000) 3.395 3.140 ( 0.000 -0.546 0.000) 0.546 4.674 ( 0.000 -0.204 0.000) 0.204 4.772 ( 0.000 -0.115 0.000) 0.115 6.050 ( 0.000 -0.121 0.000) 0.121 ======================= Grid point 37 (22/120) ======================= q-point: ( 0.11 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 6.140 3.896 0.000) 7.272 0.778 ( 5.878 4.833 0.000) 7.610 1.035 ( -0.807 2.801 0.000) 2.915 1.189 ( -5.596 -1.398 0.000) 5.768 1.296 ( 1.715 -1.467 0.000) 2.257 1.547 ( 2.753 -2.272 0.000) 3.570 1.593 ( -2.014 -0.109 0.000) 2.017 1.701 ( 3.916 3.517 0.000) 5.264 1.793 ( -1.910 1.283 0.000) 2.301 1.845 ( -0.402 -2.636 0.000) 2.666 2.027 ( -0.629 1.332 0.000) 1.473 2.383 ( -1.771 3.053 0.000) 3.529 2.563 ( -2.184 1.396 0.000) 2.592 2.656 ( -11.660 -1.276 0.000) 11.730 3.207 ( 6.654 -0.434 0.000) 6.668 4.520 ( -9.259 -0.353 0.000) 9.265 4.977 ( 13.074 -0.783 0.000) 13.097 6.036 ( -1.502 -0.122 0.000) 1.507 ======================= Grid point 38 (23/120) ======================= q-point: ( 0.22 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 9.198 3.210 0.000) 9.742 0.879 ( 3.261 6.794 0.000) 7.536 1.052 ( 3.647 -0.814 0.000) 3.736 1.078 ( -5.410 -1.478 0.000) 5.608 1.342 ( 3.180 -1.574 0.000) 3.549 1.524 ( -3.905 0.712 0.000) 3.969 1.614 ( 2.916 -3.021 0.000) 4.199 1.739 ( -0.404 2.135 0.000) 2.173 1.750 ( -2.400 0.420 0.000) 2.436 1.869 ( 2.442 -1.682 0.000) 2.965 2.014 ( -0.173 0.885 0.000) 0.902 2.338 ( -2.826 3.023 0.000) 4.138 2.458 ( -8.024 -0.344 0.000) 8.032 2.501 ( -4.263 1.418 0.000) 4.493 3.370 ( 9.854 -0.252 0.000) 9.858 4.337 ( -10.100 -0.403 0.000) 10.108 5.215 ( 11.794 -0.869 0.000) 11.826 5.991 ( -3.286 -0.142 0.000) 3.289 ======================= Grid point 39 (24/120) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 0.172 5.668 0.000) 5.670 0.976 ( 7.017 1.859 0.000) 7.259 0.995 ( -1.611 -0.869 0.000) 1.830 1.164 ( 6.369 -3.123 0.000) 7.093 1.413 ( 3.978 -1.207 0.000) 4.157 1.454 ( -2.704 2.479 0.000) 3.669 1.663 ( 1.725 -4.455 0.000) 4.778 1.711 ( -1.033 0.783 0.000) 1.296 1.712 ( -2.057 -0.631 0.000) 2.152 1.874 ( -2.232 0.029 0.000) 2.233 2.053 ( 4.144 0.735 0.000) 4.208 2.281 ( -2.946 2.673 0.000) 3.978 2.346 ( -4.277 -0.072 0.000) 4.278 2.407 ( -5.290 1.435 0.000) 5.482 3.564 ( 10.180 -0.144 0.000) 10.181 4.139 ( -10.430 -0.265 0.000) 10.433 5.429 ( 10.689 -0.696 0.000) 10.711 5.909 ( -5.399 -0.211 0.000) 5.403 ======================= Grid point 40 (25/120) ======================= q-point: ( 0.44 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 0.894 2.392 0.000) 2.553 0.938 ( -2.092 -0.092 0.000) 2.094 1.132 ( 6.645 0.791 0.000) 6.692 1.219 ( -1.651 -1.946 0.000) 2.552 1.458 ( 2.816 3.191 0.000) 4.256 1.477 ( 1.880 0.743 0.000) 2.021 1.654 ( -1.123 -4.730 0.000) 4.862 1.666 ( -2.338 -3.520 0.000) 4.226 1.743 ( 3.215 0.033 0.000) 3.215 1.811 ( -3.785 0.223 0.000) 3.791 2.143 ( 4.808 1.322 0.000) 4.987 2.224 ( -3.500 2.076 0.000) 4.069 2.290 ( -1.009 0.645 0.000) 1.198 2.317 ( -3.537 1.310 0.000) 3.772 3.755 ( 9.844 -0.113 0.000) 9.844 3.944 ( -10.035 -0.154 0.000) 10.036 5.622 ( 9.418 -0.515 0.000) 9.433 5.785 ( -7.580 -0.342 0.000) 7.588 ======================= Grid point 45 (26/120) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 0.000 0.001 0.000) 0.001 0.759 ( 0.000 0.000 0.000) 0.000 1.079 ( 0.000 0.001 0.000) 0.001 1.240 ( 0.000 0.000 0.000) 0.000 1.261 ( 0.000 0.001 0.000) 0.001 1.493 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.689 ( 0.000 0.002 0.000) 0.002 1.829 ( 0.000 0.001 0.000) 0.001 1.834 ( 0.000 0.001 0.000) 0.001 2.048 ( 0.000 0.000 0.000) 0.000 2.436 ( 0.000 0.001 0.000) 0.001 2.597 ( 0.000 0.001 0.000) 0.001 2.760 ( 0.000 0.001 0.000) 0.001 3.134 ( 0.000 0.000 0.000) 0.000 4.672 ( 0.000 0.000 0.000) 0.000 4.771 ( 0.000 0.000 0.000) 0.000 6.049 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 47 (27/120) ======================= q-point: ( 0.11 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 5.868 0.001 0.000) 5.868 0.827 ( 6.345 0.000 0.000) 6.345 1.060 ( -1.676 0.001 0.000) 1.676 1.174 ( -5.535 0.000 0.000) 5.535 1.280 ( 1.620 0.001 0.000) 1.620 1.523 ( 2.657 0.000 0.000) 2.657 1.592 ( -2.213 0.000 0.000) 2.213 1.748 ( 5.250 0.003 0.000) 5.250 1.808 ( -1.967 -0.000 0.000) 1.967 1.809 ( -2.366 0.001 0.000) 2.366 2.040 ( -0.847 0.000 0.000) 0.847 2.416 ( -1.816 0.001 0.000) 1.816 2.577 ( -2.181 0.001 0.000) 2.181 2.638 ( -10.474 0.001 0.000) 10.474 3.203 ( 6.755 0.000 0.000) 6.755 4.517 ( -9.394 0.000 0.000) 9.394 4.969 ( 12.822 0.000 0.000) 12.822 6.035 ( -1.506 0.000 0.000) 1.506 ======================= Grid point 49 (28/120) ======================= q-point: ( 0.22 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 8.807 0.000 0.000) 8.807 0.969 ( 8.046 0.001 0.000) 8.046 1.020 ( -2.458 0.000 0.000) 2.458 1.063 ( -5.474 0.000 0.000) 5.474 1.325 ( 3.200 0.000 0.000) 3.200 1.537 ( -3.228 0.000 0.000) 3.228 1.575 ( 2.479 -0.000 0.000) 2.479 1.758 ( -2.662 0.001 0.000) 2.662 1.762 ( -2.769 0.003 0.000) 2.769 1.851 ( 4.500 -0.001 0.000) 4.500 2.023 ( -0.391 0.000 0.000) 0.391 2.374 ( -2.517 0.002 0.000) 2.517 2.448 ( -8.287 0.001 0.000) 8.287 2.515 ( -4.249 0.001 0.000) 4.249 3.368 ( 9.935 0.000 0.000) 9.935 4.333 ( -10.049 0.000 0.000) 10.049 5.206 ( 11.860 0.000 0.000) 11.860 5.990 ( -3.307 0.000 0.000) 3.307 ======================= Grid point 51 (29/120) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( -2.478 0.002 0.000) 2.478 0.978 ( -3.290 0.000 0.000) 3.290 1.003 ( 8.375 0.000 0.000) 8.375 1.119 ( 6.992 -0.000 0.000) 6.992 1.401 ( 4.582 0.000 0.000) 4.582 1.489 ( -1.143 0.000 0.000) 1.143 1.606 ( 0.327 0.000 0.000) 0.327 1.703 ( -3.471 0.002 0.000) 3.471 1.722 ( -0.623 0.001 0.000) 0.623 1.875 ( -1.935 -0.000 0.000) 1.935 2.061 ( 4.363 0.000 0.000) 4.363 2.320 ( -3.254 0.004 0.000) 3.254 2.333 ( -3.936 -0.002 0.000) 3.936 2.421 ( -5.296 0.001 0.000) 5.296 3.563 ( 10.215 0.000 0.000) 10.215 4.137 ( -10.358 0.000 0.000) 10.358 5.422 ( 10.783 0.000 0.000) 10.783 5.906 ( -5.452 0.000 0.000) 5.452 ======================= Grid point 53 (30/120) ======================= q-point: ( 0.44 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -0.963 0.001 0.000) 0.963 0.937 ( -1.073 0.000 0.000) 1.073 1.138 ( 5.437 0.000 0.000) 5.437 1.195 ( 0.182 0.000 0.000) 0.182 1.493 ( 4.854 0.000 0.000) 4.854 1.520 ( 4.500 0.001 0.000) 4.500 1.575 ( -3.373 -0.000 0.000) 3.373 1.622 ( -5.149 0.001 0.000) 5.149 1.746 ( 2.838 0.000 0.000) 2.838 1.813 ( -3.855 0.000 0.000) 3.855 2.157 ( 5.151 0.000 0.000) 5.151 2.248 ( -4.320 0.001 0.000) 4.320 2.294 ( -0.092 0.001 0.000) 0.092 2.330 ( -3.719 0.001 0.000) 3.719 3.754 ( 9.842 0.000 0.000) 9.842 3.942 ( -9.995 0.000 0.000) 9.995 5.616 ( 9.513 0.000 0.000) 9.513 5.781 ( -7.663 0.000 0.000) 7.663 ======================= Grid point 99 (31/120) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.133 ( 0.000 0.000 8.074) 8.074 0.316 ( 0.000 0.000 14.873) 14.873 0.397 ( 0.000 0.000 18.748) 18.748 1.105 ( 0.000 0.000 -3.293) 3.293 1.485 ( 0.000 0.000 -0.994) 0.994 1.618 ( 0.000 0.000 -0.711) 0.711 1.642 ( 0.000 0.000 0.563) 0.563 1.847 ( 0.000 0.000 1.650) 1.650 1.910 ( 0.000 0.000 -2.702) 2.702 1.954 ( 0.000 0.000 -0.988) 0.988 1.989 ( 0.000 0.000 -0.349) 0.349 2.076 ( 0.000 0.000 2.777) 2.777 2.379 ( 0.000 0.000 -1.875) 1.875 2.493 ( 0.000 0.000 1.522) 1.522 3.212 ( 0.000 0.000 2.116) 2.116 4.698 ( 0.000 0.000 0.381) 0.381 4.794 ( 0.000 0.000 1.039) 1.039 6.225 ( 0.000 0.000 -0.090) 0.090 ======================= Grid point 100 (32/120) ======================= q-point: ( 0.11 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.194 ( 2.878 0.000 7.220) 7.773 0.242 ( 9.174 0.000 5.553) 10.724 0.631 ( 14.025 0.000 12.836) 19.012 1.122 ( 1.499 0.000 -2.763) 3.144 1.476 ( -0.649 0.000 -1.276) 1.432 1.567 ( -4.126 0.000 1.975) 4.575 1.604 ( -3.670 0.000 1.274) 3.885 1.714 ( -2.575 0.000 -2.666) 3.707 1.931 ( 1.711 0.000 -1.254) 2.121 1.975 ( 2.582 0.000 3.695) 4.508 1.993 ( 0.280 0.000 -0.652) 0.710 2.080 ( 0.415 0.000 2.927) 2.956 2.356 ( -2.329 0.000 -1.494) 2.767 2.426 ( -4.009 0.000 2.510) 4.730 3.285 ( 5.529 0.000 2.731) 6.167 4.586 ( -9.145 0.000 0.267) 9.149 5.041 ( 13.430 0.000 -5.524) 14.522 6.110 ( -5.387 0.000 3.800) 6.593 ======================= Grid point 101 (33/120) ======================= q-point: ( 0.22 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 16.086 0.000 -7.181) 17.616 0.439 ( 10.943 0.000 4.435) 11.807 0.895 ( 13.602 0.000 6.208) 14.952 1.138 ( -0.494 0.000 -0.748) 0.897 1.484 ( 2.264 0.000 -2.664) 3.496 1.497 ( -5.590 0.000 0.775) 5.644 1.540 ( -0.656 0.000 0.929) 1.137 1.690 ( -1.244 0.000 -4.602) 4.767 1.975 ( 2.539 0.000 -0.378) 2.567 1.991 ( -0.775 0.000 -1.424) 1.622 2.033 ( 2.959 0.000 4.330) 5.244 2.093 ( 0.996 0.000 3.083) 3.240 2.296 ( -3.711 0.000 -0.234) 3.719 2.333 ( -5.775 0.000 1.460) 5.957 3.414 ( 7.832 0.000 1.429) 7.961 4.386 ( -11.335 0.000 0.225) 11.337 5.268 ( 11.058 0.000 -3.693) 11.659 6.025 ( -4.289 0.000 1.697) 4.612 ======================= Grid point 102 (34/120) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 10.487 0.000 3.855) 11.173 0.729 ( 15.402 0.000 -6.964) 16.903 1.090 ( -4.380 0.000 1.489) 4.626 1.151 ( 13.145 0.000 -0.864) 13.173 1.366 ( -7.743 0.000 -0.263) 7.748 1.555 ( 1.082 0.000 -1.487) 1.839 1.571 ( 6.455 0.000 -4.083) 7.638 1.665 ( -0.641 0.000 -2.088) 2.184 1.952 ( -3.579 0.000 -2.837) 4.567 1.994 ( -2.097 0.000 3.238) 3.858 2.082 ( 2.443 0.000 2.582) 3.555 2.116 ( 1.381 0.000 3.176) 3.463 2.222 ( -4.935 0.000 0.209) 4.940 2.226 ( -3.245 0.000 1.863) 3.742 3.576 ( 8.967 0.000 -0.370) 8.975 4.166 ( -11.535 0.000 -0.244) 11.537 5.471 ( 10.198 0.000 -2.596) 10.523 5.933 ( -5.566 0.000 0.293) 5.573 ======================= Grid point 103 (35/120) ======================= q-point: ( 0.44 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 8.851 0.000 3.321) 9.453 0.981 ( -6.870 0.000 2.657) 7.365 0.994 ( 12.197 0.000 -4.260) 12.920 1.198 ( -9.404 0.000 -1.817) 9.578 1.386 ( 10.204 0.000 -6.536) 12.118 1.527 ( -4.512 0.000 -7.234) 8.525 1.711 ( 7.792 0.000 -4.394) 8.945 1.715 ( 6.259 0.000 4.570) 7.750 1.853 ( -6.648 0.000 -4.051) 7.785 1.874 ( -9.051 0.000 5.074) 10.376 2.128 ( 2.226 0.000 1.183) 2.521 2.144 ( 1.555 0.000 3.410) 3.747 2.164 ( -1.787 0.000 0.573) 1.876 2.177 ( -2.000 0.000 3.284) 3.845 3.755 ( 9.821 0.000 -1.120) 9.884 3.952 ( -10.820 0.000 -0.857) 10.854 5.655 ( 8.955 0.000 -1.711) 9.117 5.810 ( -7.295 0.000 -0.777) 7.337 ======================= Grid point 108 (36/120) ======================= q-point: ( 0.00 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-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| 0.280 ( 0.000 8.061 5.589) 9.809 0.378 ( 0.000 5.729 12.149) 13.431 0.501 ( 0.000 10.715 12.625) 16.559 1.143 ( 0.000 3.599 -3.272) 4.863 1.444 ( 0.000 -3.587 -1.521) 3.896 1.622 ( 0.000 0.078 0.947) 0.950 1.645 ( 0.000 0.159 0.436) 0.464 1.759 ( 0.000 -8.606 7.824) 11.631 1.866 ( 0.000 1.937 0.694) 2.057 1.884 ( 0.000 -3.775 0.015) 3.775 2.005 ( 0.000 -0.340 1.028) 1.083 2.131 ( 0.000 3.731 -0.055) 3.732 2.442 ( 0.000 2.703 -1.347) 3.020 2.635 ( 0.000 9.835 -12.536) 15.934 3.207 ( 0.000 -0.493 2.124) 2.181 4.691 ( 0.000 -0.515 0.300) 0.597 4.793 ( 0.000 -0.116 1.036) 1.043 6.176 ( 0.000 -3.490 3.443) 4.903 ======================= Grid point 109 (37/120) ======================= q-point: ( 0.11 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.269 ( 2.847 6.445 4.363) 8.287 0.368 ( 3.916 9.780 4.364) 11.403 0.683 ( 12.508 5.236 10.720) 17.285 1.148 ( 0.541 2.461 -2.601) 3.622 1.446 ( -0.318 -2.699 -0.924) 2.870 1.560 ( -3.036 -0.654 0.997) 3.262 1.605 ( -3.632 0.040 1.670) 3.998 1.719 ( -1.233 0.204 -1.361) 1.848 1.877 ( 1.446 -3.555 -0.616) 3.887 1.950 ( 3.481 -1.124 3.308) 4.932 2.016 ( 1.085 -0.345 1.232) 1.678 2.118 ( -0.731 3.754 0.529) 3.861 2.399 ( -4.439 3.231 -2.631) 6.088 2.472 ( -6.662 4.546 0.763) 8.101 3.278 ( 5.633 -0.663 2.616) 6.246 4.577 ( -8.897 -0.897 0.413) 8.952 5.029 ( 13.624 -1.144 -4.499) 14.393 6.101 ( -4.444 -0.809 3.607) 5.781 ======================= Grid point 110 (38/120) ======================= q-point: ( 0.22 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 12.453 3.635 -2.348) 13.184 0.502 ( 10.093 4.803 0.402) 11.185 0.924 ( 12.580 2.797 4.929) 13.797 1.146 ( -1.373 0.509 -0.529) 1.557 1.456 ( 1.528 -1.888 -0.712) 2.531 1.510 ( -4.774 0.536 0.672) 4.850 1.546 ( 0.227 0.583 -1.624) 1.740 1.698 ( -1.261 0.747 -3.187) 3.508 1.910 ( 1.505 -3.948 -0.997) 4.341 2.007 ( 2.336 -0.145 3.672) 4.355 2.039 ( 1.151 -1.095 1.752) 2.365 2.111 ( 0.057 2.803 1.185) 3.043 2.306 ( -4.895 1.554 -1.421) 5.329 2.370 ( -5.219 2.978 1.580) 6.213 3.410 ( 7.975 -0.406 1.345) 8.098 4.380 ( -11.172 -0.525 0.268) 11.187 5.260 ( 11.198 -0.825 -3.425) 11.739 6.023 ( -4.223 -0.254 1.617) 4.529 ======================= Grid point 111 (39/120) ======================= q-point: ( 0.33 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 9.969 1.316 3.447) 10.630 0.752 ( 14.208 2.019 -6.110) 15.598 1.083 ( -3.801 -0.676 1.175) 4.036 1.168 ( 11.541 1.338 -1.247) 11.685 1.368 ( -7.531 0.249 -0.331) 7.542 1.537 ( 2.320 -1.504 -0.257) 2.777 1.582 ( 4.585 0.846 -5.024) 6.854 1.678 ( -0.147 1.201 -1.474) 1.907 1.912 ( -1.790 -3.099 -1.744) 3.981 2.007 ( -3.288 -0.332 5.106) 6.082 2.070 ( 2.240 -0.711 0.677) 2.446 2.121 ( 0.879 0.919 1.808) 2.210 2.219 ( -3.660 1.068 -0.116) 3.814 2.273 ( -4.635 2.989 1.573) 5.735 3.574 ( 9.052 -0.184 -0.379) 9.061 4.163 ( -11.444 -0.304 -0.208) 11.450 5.465 ( 10.272 -0.652 -2.479) 10.587 5.930 ( -5.603 -0.252 0.264) 5.615 ======================= Grid point 112 (40/120) ======================= q-point: ( 0.44 0.10 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 8.548 0.258 3.223) 9.139 0.978 ( -6.460 -0.317 2.526) 6.944 1.003 ( 11.631 0.908 -4.142) 12.380 1.203 ( -9.207 0.430 -1.873) 9.406 1.384 ( 9.428 -0.196 -6.375) 11.383 1.515 ( -4.134 -1.135 -6.444) 7.740 1.708 ( 7.262 -0.199 3.223) 7.948 1.729 ( 5.938 1.195 -3.288) 6.892 1.837 ( -5.719 -1.471 -0.608) 5.936 1.882 ( -8.658 0.594 2.208) 8.954 2.115 ( 2.149 -0.906 1.062) 2.562 2.135 ( 0.215 -0.558 1.704) 1.806 2.182 ( -0.417 1.467 1.845) 2.394 2.202 ( -2.583 2.181 2.305) 4.092 3.754 ( 9.821 -0.105 -1.089) 9.882 3.950 ( -10.762 -0.165 -0.818) 10.794 5.650 ( 9.034 -0.510 -1.661) 9.200 5.807 ( -7.369 -0.362 -0.774) 7.419 ======================= Grid point 117 (41/120) ======================= q-point: ( 0.00 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 0.000 6.234 5.895) 8.580 0.512 ( 0.000 7.453 8.364) 11.203 0.745 ( 0.000 12.375 4.835) 13.286 1.227 ( 0.000 4.515 -2.317) 5.075 1.365 ( 0.000 -4.185 -1.874) 4.585 1.614 ( 0.000 -0.936 1.822) 2.049 1.643 ( 0.000 -0.268 1.603) 1.625 1.644 ( 0.000 -3.607 6.781) 7.680 1.824 ( 0.000 -2.096 0.999) 2.322 1.915 ( 0.000 2.873 -0.848) 2.996 1.975 ( 0.000 -2.267 2.278) 3.214 2.213 ( 0.000 4.448 -1.826) 4.808 2.494 ( 0.000 2.663 -0.519) 2.714 2.754 ( 0.000 2.591 -12.763) 13.023 3.194 ( 0.000 -0.818 2.144) 2.295 4.682 ( 0.000 -0.424 -0.037) 0.426 4.790 ( 0.000 -0.188 1.029) 1.046 6.122 ( 0.000 -2.012 4.055) 4.527 ======================= Grid point 118 (42/120) ======================= q-point: ( 0.11 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 2.959 7.137 1.767) 7.926 0.552 ( 2.271 8.673 4.448) 10.008 0.821 ( 7.345 8.018 5.682) 12.269 1.199 ( -2.206 2.033 -1.823) 3.510 1.389 ( 1.069 -2.641 0.014) 2.849 1.548 ( -0.977 -0.365 -1.019) 1.458 1.606 ( -3.341 0.136 1.961) 3.876 1.712 ( 1.689 -0.946 1.763) 2.618 1.818 ( 0.061 -2.244 0.163) 2.251 1.944 ( 2.505 0.235 1.322) 2.843 1.988 ( 0.931 -1.808 2.362) 3.117 2.202 ( -0.994 4.460 -1.488) 4.805 2.459 ( -3.920 2.972 -1.952) 5.293 2.566 ( -10.831 4.113 -2.913) 11.946 3.261 ( 5.856 -0.998 2.343) 6.386 4.556 ( -8.708 -1.047 0.632) 8.794 5.003 ( 13.470 -1.313 -2.751) 13.811 6.084 ( -3.082 -0.872 3.059) 4.429 ======================= Grid point 119 (43/120) ======================= q-point: ( 0.22 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 10.417 6.212 -3.193) 12.542 0.611 ( 5.056 6.434 1.793) 8.377 0.989 ( 9.569 3.414 2.153) 10.385 1.147 ( -3.147 -0.622 0.021) 3.208 1.421 ( 2.479 -1.647 0.568) 3.030 1.519 ( -5.094 0.470 1.402) 5.305 1.564 ( 1.404 1.371 -4.261) 4.691 1.715 ( -0.721 0.887 -0.414) 1.216 1.833 ( 1.099 -3.818 -0.386) 3.992 1.992 ( 0.526 -3.072 2.403) 3.935 2.004 ( 2.371 0.030 3.270) 4.039 2.182 ( -0.986 3.915 -0.689) 4.095 2.352 ( -5.975 2.755 -2.791) 7.147 2.431 ( -5.329 2.949 1.233) 6.214 3.400 ( 8.340 -0.614 1.144) 8.440 4.367 ( -10.815 -0.766 0.374) 10.848 5.239 ( 11.466 -1.240 -2.785) 11.864 6.016 ( -4.088 -0.387 1.421) 4.346 ======================= Grid point 120 (44/120) ======================= q-point: ( 0.33 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 7.200 3.987 3.086) 8.790 0.801 ( 12.531 2.983 -5.399) 13.966 1.064 ( -3.963 -1.245 1.011) 4.275 1.189 ( 9.419 0.487 -2.382) 9.728 1.375 ( -6.757 0.446 -0.649) 6.803 1.504 ( 1.795 -1.710 0.578) 2.545 1.605 ( 3.715 1.591 -4.211) 5.837 1.706 ( 0.325 1.497 -0.784) 1.720 1.843 ( -0.511 -3.863 -1.122) 4.055 1.970 ( -2.586 -2.857 5.099) 6.392 2.060 ( 2.757 -0.402 1.766) 3.298 2.161 ( -1.356 2.898 -0.556) 3.247 2.254 ( -3.904 2.229 -1.427) 4.717 2.331 ( -5.041 2.800 1.198) 5.890 3.569 ( 9.263 -0.274 -0.391) 9.276 4.155 ( -11.215 -0.453 -0.114) 11.225 5.448 ( 10.456 -1.020 -2.184) 10.731 5.924 ( -5.702 -0.401 0.189) 5.719 ======================= Grid point 121 (45/120) ======================= q-point: ( 0.44 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 7.101 1.190 2.865) 7.749 0.970 ( -5.763 -0.494 2.218) 6.195 1.028 ( 10.891 1.630 -4.007) 11.719 1.213 ( -8.419 0.547 -2.210) 8.722 1.376 ( 7.758 -0.617 -5.584) 9.579 1.487 ( -3.504 -1.514 -4.455) 5.867 1.705 ( 5.460 -0.259 2.150) 5.873 1.746 ( 3.665 -0.145 -3.090) 4.796 1.807 ( -2.432 -1.143 0.285) 2.702 1.882 ( -6.417 -0.900 2.983) 7.134 2.104 ( 1.948 -0.084 0.680) 2.065 2.134 ( -1.298 0.858 -0.136) 1.562 2.217 ( -0.019 1.964 0.937) 2.176 2.249 ( -3.219 2.392 1.467) 4.270 3.751 ( 9.825 -0.153 -1.005) 9.878 3.946 ( -10.616 -0.238 -0.716) 10.643 5.636 ( 9.236 -0.803 -1.534) 9.397 5.797 ( -7.557 -0.574 -0.764) 7.618 ======================= Grid point 126 (46/120) ======================= q-point: ( 0.00 0.30 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-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| 0.531 ( 0.000 5.878 4.138) 7.189 0.653 ( 0.000 6.676 5.846) 8.874 0.939 ( 0.000 6.935 0.571) 6.958 1.289 ( 0.000 -3.478 -1.987) 4.006 1.299 ( 0.000 2.532 1.021) 2.730 1.586 ( 0.000 -1.872 2.627) 3.226 1.614 ( 0.000 0.631 2.829) 2.899 1.639 ( 0.000 -0.115 2.114) 2.117 1.807 ( 0.000 0.307 1.631) 1.659 1.926 ( 0.000 -2.624 2.422) 3.571 1.970 ( 0.000 2.541 -1.802) 3.115 2.297 ( 0.000 4.114 -2.635) 4.886 2.543 ( 0.000 2.223 -0.776) 2.355 2.760 ( 0.000 -1.356 -9.057) 9.158 3.177 ( 0.000 -0.844 2.171) 2.329 4.675 ( 0.000 -0.289 -0.179) 0.340 4.786 ( 0.000 -0.189 1.021) 1.039 6.093 ( 0.000 -0.985 3.181) 3.330 ======================= Grid point 127 (47/120) ======================= q-point: ( 0.11 0.30 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 2.920 6.285 0.562) 6.953 0.705 ( 3.302 6.955 3.805) 8.588 0.955 ( 2.293 4.994 1.034) 5.591 1.209 ( -4.596 -0.955 -0.924) 4.784 1.355 ( 1.732 -0.982 2.195) 2.964 1.552 ( 1.032 0.597 -2.253) 2.549 1.610 ( -2.893 0.211 1.892) 3.463 1.692 ( 3.246 -0.581 3.141) 4.554 1.796 ( -1.084 -0.061 0.918) 1.422 1.920 ( 0.083 -2.575 2.057) 3.297 1.987 ( 1.160 1.371 -0.168) 1.804 2.285 ( -1.208 4.002 -2.305) 4.773 2.512 ( -3.576 2.276 -2.066) 4.715 2.616 ( -10.227 1.040 -3.566) 10.880 3.242 ( 6.080 -0.911 2.068) 6.486 4.539 ( -8.908 -0.733 0.734) 8.968 4.981 ( 12.851 -0.979 -1.514) 12.977 6.069 ( -2.354 -0.616 2.470) 3.467 ======================= Grid point 128 (48/120) ======================= q-point: ( 0.22 0.30 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 9.467 5.367 -3.845) 11.541 0.750 ( 1.990 7.419 1.768) 7.882 1.038 ( 5.851 1.241 -0.485) 6.001 1.121 ( -4.133 -1.790 0.453) 4.527 1.388 ( 2.094 -1.784 1.211) 3.006 1.529 ( -4.824 0.503 1.401) 5.048 1.603 ( 2.668 2.461 -3.649) 5.147 1.724 ( 0.557 -0.551 1.973) 2.123 1.773 ( -1.002 -1.466 -0.246) 1.793 1.930 ( 0.355 -3.104 1.969) 3.693 2.011 ( 1.708 0.635 1.856) 2.601 2.256 ( -1.734 3.564 -1.370) 4.194 2.400 ( -6.538 1.921 -3.489) 7.656 2.479 ( -5.326 1.888 0.678) 5.691 3.388 ( 8.767 -0.558 0.937) 8.835 4.353 ( -10.490 -0.670 0.493) 10.523 5.215 ( 11.648 -1.141 -2.093) 11.890 6.009 ( -3.980 -0.363 1.204) 4.174 ======================= Grid point 129 (49/120) ======================= q-point: ( 0.33 0.30 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 3.528 5.348 1.941) 6.695 0.866 ( 10.952 3.544 -4.847) 12.490 1.035 ( -3.842 -1.631 1.161) 4.332 1.179 ( 7.092 -1.566 -3.219) 7.944 1.381 ( -4.249 0.061 -1.466) 4.496 1.478 ( 0.744 -0.744 1.288) 1.663 1.640 ( 1.440 1.681 -3.273) 3.951 1.726 ( -0.148 0.219 0.576) 0.634 1.770 ( 0.787 -3.134 -0.030) 3.232 1.914 ( -2.094 -2.532 3.118) 4.529 2.058 ( 2.951 0.230 1.713) 3.420 2.220 ( -2.128 2.951 -0.658) 3.697 2.296 ( -4.258 1.823 -2.578) 5.302 2.377 ( -5.252 1.885 0.452) 5.598 3.564 ( 9.504 -0.245 -0.382) 9.515 4.146 ( -10.948 -0.406 0.001) 10.955 5.428 ( 10.662 -0.981 -1.840) 10.864 5.916 ( -5.823 -0.393 0.103) 5.838 ======================= Grid point 130 (50/120) ======================= q-point: ( 0.44 0.30 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 4.348 2.101 2.079) 5.258 0.960 ( -4.085 -0.439 1.846) 4.504 1.062 ( 9.326 1.629 -4.046) 10.295 1.213 ( -5.751 -0.940 -3.139) 6.619 1.372 ( 5.507 0.618 -4.052) 6.865 1.467 ( -3.084 -0.305 -2.305) 3.862 1.682 ( 2.928 -2.709 -1.889) 4.413 1.720 ( -0.798 -1.813 -0.892) 2.172 1.796 ( 2.010 -0.539 1.719) 2.699 1.855 ( -3.760 -1.263 3.829) 5.513 2.114 ( 2.851 1.076 0.089) 3.049 2.169 ( -3.020 2.404 -1.070) 4.006 2.253 ( -0.003 1.558 -0.444) 1.620 2.290 ( -3.565 1.673 0.449) 3.963 3.748 ( 9.835 -0.133 -0.891) 9.876 3.941 ( -10.453 -0.206 -0.590) 10.472 5.620 ( 9.473 -0.779 -1.387) 9.606 5.786 ( -7.781 -0.560 -0.753) 7.837 ======================= Grid point 135 (51/120) ======================= q-point: ( 0.00 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 0.000 4.114 3.252) 5.244 0.761 ( 0.000 4.097 4.386) 6.002 1.014 ( 0.000 1.242 -3.091) 3.331 1.235 ( 0.000 -1.996 -2.066) 2.873 1.328 ( 0.000 0.690 4.934) 4.982 1.550 ( 0.000 -1.547 3.381) 3.718 1.638 ( 0.000 -0.034 2.184) 2.184 1.655 ( 0.000 2.781 0.248) 2.792 1.827 ( 0.000 1.322 1.262) 1.828 1.877 ( 0.000 -2.198 2.363) 3.227 2.010 ( 0.000 1.447 -2.263) 2.686 2.369 ( 0.000 3.018 -3.067) 4.302 2.577 ( 0.000 1.196 -1.264) 1.740 2.720 ( 0.000 -2.252 -6.494) 6.873 3.163 ( 0.000 -0.536 2.195) 2.259 4.671 ( 0.000 -0.152 -0.150) 0.213 4.783 ( 0.000 -0.117 1.015) 1.022 6.080 ( 0.000 -0.423 2.590) 2.625 ======================= Grid point 136 (52/120) ======================= q-point: ( 0.11 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 2.800 4.203 0.242) 5.056 0.818 ( 4.344 4.384 2.863) 6.804 1.007 ( -0.188 0.637 -2.697) 2.778 1.181 ( -4.592 -1.374 -0.764) 4.853 1.342 ( 0.505 -0.420 4.333) 4.382 1.554 ( 2.150 -0.493 0.629) 2.294 1.612 ( -2.553 0.007 1.844) 3.149 1.709 ( 3.015 2.229 0.965) 3.872 1.808 ( -1.664 1.003 0.943) 2.160 1.867 ( -0.580 -2.631 2.165) 3.456 2.013 ( 0.320 1.094 -1.177) 1.638 2.354 ( -1.445 2.889 -2.766) 4.253 2.544 ( -3.974 0.977 -2.927) 5.031 2.616 ( -7.913 -0.648 -2.569) 8.345 3.228 ( 6.255 -0.523 1.899) 6.557 4.528 ( -9.181 -0.349 0.764) 9.220 4.966 ( 12.299 -0.511 -0.860) 12.340 6.060 ( -2.067 -0.312 2.086) 2.953 ======================= Grid point 137 (53/120) ======================= q-point: ( 0.22 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 8.197 3.726 -3.432) 9.636 0.884 ( 2.134 5.986 0.243) 6.359 1.034 ( 3.406 -1.604 -2.052) 4.288 1.087 ( -4.675 -1.477 0.617) 4.941 1.353 ( 1.086 -1.606 1.250) 2.307 1.539 ( -4.255 0.504 1.209) 4.452 1.631 ( 4.559 -0.333 1.276) 4.745 1.713 ( -2.307 0.969 -0.369) 2.529 1.776 ( -1.787 0.704 0.799) 2.081 1.877 ( 1.239 -2.264 0.853) 2.718 2.024 ( 1.080 0.596 0.984) 1.578 2.318 ( -2.218 2.721 -1.940) 4.011 2.420 ( -6.787 0.107 -3.486) 7.631 2.505 ( -4.972 0.875 0.119) 5.050 3.379 ( 9.090 -0.314 0.806) 9.131 4.342 ( -10.304 -0.370 0.581) 10.327 5.197 ( 11.709 -0.664 -1.599) 11.836 6.003 ( -3.926 -0.215 1.045) 4.069 ======================= Grid point 138 (54/120) ======================= q-point: ( 0.33 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 1.873 4.508 -0.798) 4.946 0.932 ( 7.884 2.890 -3.171) 8.976 1.006 ( -3.312 -1.169 1.309) 3.748 1.132 ( 5.535 -2.875 -3.107) 6.969 1.376 ( 0.552 -0.450 -1.985) 2.109 1.475 ( -0.954 0.310 0.596) 1.167 1.652 ( -3.608 -0.677 -2.370) 4.369 1.714 ( 3.698 -0.139 3.078) 4.813 1.736 ( -2.251 -1.107 0.867) 2.654 1.881 ( -1.035 -0.764 0.812) 1.521 2.066 ( 3.332 0.504 1.164) 3.565 2.272 ( -2.540 2.299 -0.947) 3.554 2.318 ( -4.035 0.361 -2.696) 4.866 2.404 ( -5.443 0.875 -0.389) 5.527 3.560 ( 9.680 -0.136 -0.356) 9.688 4.140 ( -10.746 -0.228 0.092) 10.748 5.412 ( 10.813 -0.589 -1.577) 10.943 5.909 ( -5.921 -0.239 0.038) 5.926 ======================= Grid point 139 (55/120) ======================= q-point: ( 0.44 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 1.254 2.038 1.205) 2.679 0.954 ( -2.150 -0.174 1.548) 2.656 1.084 ( 6.903 0.564 -4.313) 8.160 1.178 ( -2.063 -2.129 -3.689) 4.733 1.407 ( 4.188 2.808 -3.220) 5.982 1.483 ( -1.433 1.827 -0.893) 2.488 1.608 ( 0.778 -4.235 -2.931) 5.209 1.672 ( -4.034 -3.179 -0.538) 5.165 1.785 ( 3.305 -0.313 3.737) 4.999 1.843 ( -2.708 -0.155 2.690) 3.820 2.140 ( 4.101 1.320 -0.282) 4.317 2.215 ( -3.652 2.057 -0.971) 4.302 2.274 ( -0.089 0.577 -1.426) 1.541 2.312 ( -3.752 0.634 -0.591) 3.851 3.746 ( 9.845 -0.074 -0.791) 9.877 3.938 ( -10.333 -0.113 -0.489) 10.346 5.608 ( 9.656 -0.470 -1.275) 9.751 5.777 ( -7.954 -0.340 -0.745) 7.996 ======================= Grid point 144 (56/120) ======================= q-point: ( 0.00 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 0.000 0.001 3.266) 3.266 0.802 ( 0.000 0.000 3.886) 3.886 1.020 ( 0.000 0.001 -4.728) 4.728 1.215 ( 0.000 0.000 -2.115) 2.115 1.334 ( 0.000 0.001 6.198) 6.198 1.533 ( 0.000 0.000 3.699) 3.699 1.637 ( 0.000 0.000 2.190) 2.190 1.689 ( 0.000 0.002 -0.262) 0.262 1.843 ( 0.000 0.001 0.864) 0.864 1.852 ( 0.000 0.001 2.392) 2.392 2.024 ( 0.000 0.000 -2.401) 2.401 2.402 ( 0.000 0.001 -3.236) 3.236 2.588 ( 0.000 0.001 -1.645) 1.645 2.694 ( 0.000 0.001 -5.413) 5.413 3.158 ( 0.000 0.000 2.205) 2.205 4.669 ( 0.000 0.000 -0.119) 0.119 4.782 ( 0.000 0.000 1.013) 1.013 6.076 ( 0.000 0.000 2.402) 2.402 ======================= Grid point 146 (57/120) ======================= q-point: ( 0.11 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 2.750 0.001 0.388) 2.777 0.864 ( 5.065 0.000 2.590) 5.689 1.006 ( -1.020 0.001 -4.422) 4.538 1.166 ( -4.443 0.000 -0.779) 4.511 1.338 ( -0.171 0.001 4.987) 4.990 1.546 ( 2.487 0.000 2.242) 3.349 1.612 ( -2.605 0.000 1.876) 3.210 1.743 ( 3.462 0.002 -0.327) 3.478 1.822 ( -1.316 0.003 0.867) 1.576 1.831 ( -2.022 -0.002 2.298) 3.061 2.025 ( 0.056 0.000 -1.391) 1.393 2.386 ( -1.529 0.001 -2.952) 3.324 2.552 ( -4.781 0.001 -3.825) 6.123 2.607 ( -6.311 0.001 -1.518) 6.491 3.223 ( 6.326 0.000 1.847) 6.590 4.525 ( -9.291 0.000 0.771) 9.323 4.961 ( 12.093 0.000 -0.657) 12.111 6.057 ( -1.995 0.000 1.957) 2.795 ======================= Grid point 148 (58/120) ======================= q-point: ( 0.22 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 7.793 0.000 -3.051) 8.369 0.971 ( 6.146 0.003 -0.360) 6.157 0.988 ( -0.989 -0.002 -2.836) 3.003 1.071 ( -4.884 0.000 0.664) 4.929 1.336 ( 0.504 0.000 1.209) 1.310 1.545 ( -4.059 0.000 0.843) 4.145 1.619 ( 4.239 0.000 3.927) 5.778 1.734 ( -3.056 0.001 -1.946) 3.623 1.783 ( -2.849 0.003 2.095) 3.536 1.851 ( 2.845 -0.001 -0.288) 2.859 2.030 ( 0.856 0.000 0.726) 1.123 2.350 ( -2.119 0.001 -2.309) 3.134 2.416 ( -7.064 0.001 -3.192) 7.751 2.514 ( -4.819 0.001 -0.189) 4.822 3.376 ( 9.208 0.000 0.764) 9.239 4.339 ( -10.247 0.000 0.613) 10.266 5.190 ( 11.716 0.000 -1.424) 11.803 6.001 ( -3.912 0.000 0.988) 4.034 ======================= Grid point 150 (59/120) ======================= q-point: ( 0.33 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 8.160 0.000 -4.369) 9.256 0.964 ( -1.483 0.001 -0.456) 1.551 0.995 ( -3.013 0.001 1.331) 3.294 1.093 ( 5.996 -0.000 -2.472) 6.485 1.371 ( 3.248 0.000 -2.024) 3.827 1.480 ( -1.890 0.000 -0.707) 2.018 1.640 ( -3.489 -0.000 0.634) 3.546 1.719 ( 2.955 0.001 1.697) 3.407 1.721 ( -3.886 0.002 1.551) 4.184 1.876 ( -0.499 0.000 0.025) 0.499 2.072 ( 3.598 0.000 0.950) 3.721 2.303 ( -2.868 0.004 -1.584) 3.276 2.313 ( -3.642 -0.001 -2.102) 4.205 2.412 ( -5.567 0.001 -0.824) 5.628 3.559 ( 9.743 0.000 -0.342) 9.749 4.138 ( -10.672 0.000 0.127) 10.673 5.406 ( 10.867 0.000 -1.480) 10.967 5.907 ( -5.958 0.000 0.014) 5.958 ======================= Grid point 152 (60/120) ======================= q-point: ( 0.44 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( -0.332 0.001 0.895) 0.955 0.954 ( -1.361 0.001 1.437) 1.979 1.088 ( 5.618 0.000 -4.565) 7.239 1.153 ( -0.546 0.000 -3.690) 3.730 1.453 ( 5.068 0.000 -3.119) 5.951 1.509 ( 5.029 0.001 -1.156) 5.160 1.553 ( -5.154 -0.000 -2.471) 5.716 1.627 ( -6.062 0.001 0.219) 6.066 1.783 ( 3.356 0.000 3.571) 4.900 1.842 ( -2.692 0.000 2.394) 3.603 2.155 ( 4.644 0.000 -0.223) 4.650 2.238 ( -3.971 0.001 -0.931) 4.078 2.278 ( 0.088 0.002 -1.609) 1.611 2.317 ( -3.875 0.001 -1.202) 4.057 3.745 ( 9.849 0.000 -0.752) 9.878 3.937 ( -10.291 0.000 -0.450) 10.301 5.603 ( 9.724 0.000 -1.234) 9.802 5.773 ( -8.019 0.000 -0.742) 8.053 ======================= Grid point 198 (61/120) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 0.000 0.000 10.930) 10.930 0.575 ( 0.000 0.000 10.738) 10.738 0.725 ( 0.000 0.000 13.532) 13.532 1.001 ( 0.000 0.000 -7.051) 7.051 1.461 ( 0.000 0.000 -1.260) 1.260 1.566 ( 0.000 0.000 -2.948) 2.948 1.693 ( 0.000 0.000 2.975) 2.975 1.853 ( 0.000 0.000 -2.672) 2.672 1.879 ( 0.000 0.000 1.395) 1.395 1.921 ( 0.000 0.000 -2.112) 2.112 2.003 ( 0.000 0.000 1.522) 1.522 2.127 ( 0.000 0.000 2.177) 2.177 2.329 ( 0.000 0.000 -2.833) 2.833 2.528 ( 0.000 0.000 1.791) 1.791 3.263 ( 0.000 0.000 2.614) 2.614 4.707 ( 0.000 0.000 0.438) 0.438 4.819 ( 0.000 0.000 1.311) 1.311 6.222 ( 0.000 0.000 -0.111) 0.111 ======================= Grid point 199 (62/120) ======================= q-point: ( 0.11 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( 6.895 0.000 9.464) 11.709 0.448 ( -7.520 0.000 13.978) 15.872 0.829 ( 6.619 0.000 6.347) 9.170 1.030 ( 2.912 0.000 -6.400) 7.032 1.449 ( -1.092 0.000 -1.184) 1.611 1.551 ( -1.883 0.000 -2.388) 3.041 1.646 ( -5.334 0.000 2.738) 5.995 1.719 ( -5.238 0.000 1.733) 5.517 1.889 ( 2.268 0.000 -2.328) 3.250 1.997 ( -0.721 0.000 0.845) 1.111 2.022 ( 4.941 0.000 1.011) 5.044 2.133 ( 0.671 0.000 2.303) 2.399 2.317 ( -1.182 0.000 -2.155) 2.457 2.478 ( -4.464 0.000 2.342) 5.041 3.333 ( 5.412 0.000 1.878) 5.729 4.595 ( -9.052 0.000 0.543) 9.069 4.969 ( 11.401 0.000 -1.918) 11.562 6.160 ( -5.103 0.000 1.403) 5.292 ======================= Grid point 200 (63/120) ======================= q-point: ( 0.22 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 6.036 0.000 7.246) 9.431 0.560 ( 9.631 0.000 7.375) 12.130 0.948 ( 6.230 0.000 -1.333) 6.371 1.096 ( 3.218 0.000 -3.816) 4.991 1.434 ( 0.084 0.000 -1.916) 1.918 1.511 ( -1.893 0.000 -2.445) 3.092 1.521 ( -7.358 0.000 1.030) 7.430 1.675 ( -0.594 0.000 2.009) 2.095 1.956 ( 4.374 0.000 -0.784) 4.444 1.967 ( -2.611 0.000 -0.982) 2.790 2.105 ( 3.699 0.000 2.463) 4.444 2.153 ( 1.311 0.000 2.641) 2.949 2.290 ( -1.491 0.000 -0.298) 1.520 2.368 ( -6.976 0.000 1.756) 7.193 3.439 ( 5.856 0.000 0.877) 5.922 4.393 ( -11.708 0.000 0.413) 11.715 5.193 ( 11.747 0.000 -3.320) 12.207 6.056 ( -5.743 0.000 1.226) 5.873 ======================= Grid point 201 (64/120) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 14.398 0.000 -0.991) 14.432 0.746 ( 9.531 0.000 5.805) 11.159 1.082 ( 8.004 0.000 -6.066) 10.043 1.118 ( -1.518 0.000 0.735) 1.687 1.360 ( -9.532 0.000 -0.411) 9.541 1.471 ( -2.821 0.000 -4.319) 5.159 1.481 ( 5.226 0.000 -4.213) 6.712 1.693 ( 2.734 0.000 2.254) 3.543 1.891 ( -5.375 0.000 -2.946) 6.129 2.026 ( 1.534 0.000 1.020) 1.842 2.153 ( 0.856 0.000 3.374) 3.481 2.182 ( 1.690 0.000 3.012) 3.453 2.228 ( -6.086 0.000 0.416) 6.100 2.264 ( -1.202 0.000 1.707) 2.088 3.564 ( 7.443 0.000 -0.722) 7.478 4.161 ( -12.302 0.000 -0.176) 12.303 5.412 ( 11.124 0.000 -2.925) 11.503 5.937 ( -6.887 0.000 0.117) 6.888 ======================= Grid point 202 (65/120) ======================= q-point: ( 0.44 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 13.885 0.000 -3.110) 14.229 0.915 ( 7.974 0.000 4.618) 9.215 1.046 ( -5.587 0.000 3.348) 6.513 1.153 ( -11.186 0.000 -2.581) 11.480 1.251 ( 8.173 0.000 -6.694) 10.564 1.391 ( -5.773 0.000 -5.825) 8.201 1.615 ( 8.011 0.000 -4.770) 9.323 1.766 ( -7.526 0.000 -4.160) 8.599 1.783 ( 6.763 0.000 2.004) 7.054 1.941 ( -8.765 0.000 1.749) 8.938 2.164 ( 1.566 0.000 1.977) 2.522 2.188 ( -0.714 0.000 1.731) 1.873 2.214 ( 1.612 0.000 3.152) 3.541 2.242 ( -1.274 0.000 2.825) 3.099 3.728 ( 9.704 0.000 -1.407) 9.805 3.932 ( -11.543 0.000 -0.989) 11.585 5.614 ( 10.000 0.000 -2.065) 10.211 5.791 ( -8.469 0.000 -1.025) 8.531 ======================= Grid point 207 (66/120) ======================= q-point: ( 0.00 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-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| 0.408 ( 0.000 6.599 8.047) 10.407 0.607 ( 0.000 3.079 9.899) 10.367 0.757 ( 0.000 3.444 10.714) 11.254 1.047 ( 0.000 4.582 -5.720) 7.329 1.407 ( 0.000 -4.181 -1.941) 4.610 1.605 ( 0.000 2.613 -1.491) 3.008 1.693 ( 0.000 -0.027 2.948) 2.948 1.816 ( 0.000 -3.465 -0.090) 3.467 1.879 ( 0.000 -2.834 -0.793) 2.943 1.881 ( 0.000 0.328 0.735) 0.805 2.028 ( 0.000 1.522 1.548) 2.171 2.142 ( 0.000 1.170 1.097) 1.604 2.361 ( 0.000 2.823 -5.164) 5.885 2.554 ( 0.000 2.322 0.350) 2.348 3.258 ( 0.000 -0.477 2.623) 2.666 4.700 ( 0.000 -0.560 0.517) 0.762 4.818 ( 0.000 -0.122 1.307) 1.313 6.208 ( 0.000 -1.323 0.619) 1.461 ======================= Grid point 208 (67/120) ======================= q-point: ( 0.11 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( 0.759 3.061 9.441) 9.954 0.518 ( -2.544 6.555 10.173) 12.367 0.849 ( 5.995 1.978 4.758) 7.906 1.067 ( 1.990 3.537 -5.251) 6.637 1.415 ( 0.562 -2.707 -1.508) 3.149 1.565 ( -3.678 0.675 -0.701) 3.804 1.646 ( -5.030 0.093 2.432) 5.588 1.720 ( -3.886 0.194 1.051) 4.031 1.862 ( 1.654 -2.087 -0.897) 2.810 1.993 ( 3.902 -0.928 1.480) 4.275 2.036 ( 1.378 1.295 0.509) 1.958 2.142 ( 0.150 0.818 1.647) 1.845 2.331 ( -2.476 1.540 -3.562) 4.604 2.501 ( -4.449 2.096 1.592) 5.169 3.326 ( 5.380 -0.702 1.929) 5.758 4.588 ( -8.964 -0.644 0.674) 9.012 4.967 ( 11.294 -0.203 -1.724) 11.427 6.153 ( -4.717 -0.734 1.574) 5.027 ======================= Grid point 209 (68/120) ======================= q-point: ( 0.22 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 5.769 3.407 6.024) 9.010 0.598 ( 7.614 3.655 6.699) 10.779 0.958 ( 5.773 0.951 -2.024) 6.191 1.111 ( 2.070 1.338 -3.123) 3.979 1.429 ( 1.321 -0.178 -1.410) 1.940 1.506 ( -2.792 -0.570 -1.166) 3.079 1.529 ( -6.426 0.788 0.158) 6.476 1.681 ( -0.829 0.660 1.023) 1.473 1.901 ( 1.477 -2.948 0.511) 3.337 2.021 ( 0.762 2.539 -0.792) 2.767 2.095 ( 3.434 -0.993 2.065) 4.129 2.150 ( 0.499 -0.250 2.501) 2.562 2.279 ( -2.955 -0.307 -1.261) 3.227 2.400 ( -5.874 2.519 1.277) 6.518 3.434 ( 6.047 -0.496 0.878) 6.131 4.388 ( -11.582 -0.421 0.470) 11.599 5.190 ( 11.702 -0.346 -3.124) 12.117 6.053 ( -5.659 -0.349 1.211) 5.798 ======================= Grid point 210 (69/120) ======================= q-point: ( 0.33 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 13.530 2.094 -1.040) 13.730 0.759 ( 8.711 1.259 5.505) 10.381 1.077 ( 5.593 -0.384 -4.740) 7.341 1.124 ( 0.166 0.397 -0.500) 0.660 1.360 ( -9.308 0.082 -0.509) 9.322 1.468 ( -2.406 0.048 -3.878) 4.564 1.501 ( 5.213 1.733 -3.717) 6.633 1.690 ( 2.008 -0.242 1.253) 2.379 1.882 ( -3.470 -1.035 -0.855) 3.720 2.045 ( 0.080 1.941 -0.337) 1.972 2.130 ( -1.079 -2.580 4.114) 4.975 2.157 ( 1.035 -1.797 1.575) 2.605 2.226 ( -1.507 0.412 0.600) 1.673 2.301 ( -3.762 2.543 1.165) 4.688 3.563 ( 7.586 -0.156 -0.683) 7.618 4.159 ( -12.210 -0.224 -0.137) 12.213 5.408 ( 11.111 -0.400 -2.803) 11.466 5.934 ( -6.898 -0.302 0.099) 6.906 ======================= Grid point 211 (70/120) ======================= q-point: ( 0.44 0.10 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 9.823 0.383 2.253) 10.085 0.922 ( 11.144 0.621 -0.898) 11.198 1.040 ( -5.257 -0.510 3.312) 6.234 1.153 ( -10.546 -0.013 -2.994) 10.963 1.256 ( 7.426 0.516 -6.073) 9.607 1.391 ( -5.674 0.039 -5.368) 7.811 1.632 ( 7.474 1.616 -4.745) 8.999 1.743 ( -0.294 -1.673 -2.320) 2.876 1.808 ( 0.122 1.657 0.776) 1.834 1.937 ( -8.873 -0.234 1.656) 9.030 2.145 ( 2.035 -1.627 1.814) 3.175 2.169 ( -0.259 -1.487 1.731) 2.297 2.228 ( 0.914 0.910 2.314) 2.649 2.253 ( -1.714 1.044 2.300) 3.053 3.728 ( 9.717 -0.010 -1.346) 9.810 3.931 ( -11.476 -0.071 -0.940) 11.515 5.610 ( 10.017 -0.397 -2.007) 10.224 5.787 ( -8.500 -0.348 -1.016) 8.568 ======================= Grid point 216 (71/120) ======================= q-point: ( 0.00 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 0.000 4.964 5.926) 7.731 0.686 ( 0.000 4.742 8.030) 9.326 0.849 ( 0.000 5.204 3.223) 6.121 1.171 ( 0.000 7.755 -1.924) 7.991 1.322 ( 0.000 -4.317 -2.189) 4.840 1.643 ( 0.000 1.087 0.966) 1.454 1.692 ( 0.000 -0.029 2.854) 2.855 1.737 ( 0.000 -4.192 2.509) 4.886 1.840 ( 0.000 -1.146 0.045) 1.147 1.894 ( 0.000 1.045 -1.109) 1.524 2.034 ( 0.000 -1.039 3.590) 3.738 2.178 ( 0.000 2.584 -1.329) 2.905 2.419 ( 0.000 2.751 -7.189) 7.697 2.602 ( 0.000 2.243 -2.001) 3.006 3.245 ( 0.000 -0.789 2.645) 2.760 4.688 ( 0.000 -0.598 0.580) 0.833 4.815 ( 0.000 -0.198 1.298) 1.313 6.178 ( 0.000 -1.581 1.712) 2.330 ======================= Grid point 217 (72/120) ======================= q-point: ( 0.11 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( -1.277 4.058 7.077) 8.258 0.660 ( -0.746 7.158 6.268) 9.543 0.899 ( 3.885 2.826 0.615) 4.844 1.151 ( -1.255 4.201 -2.401) 4.999 1.371 ( 3.853 -1.016 -1.005) 4.109 1.560 ( -5.379 -1.079 1.539) 5.698 1.651 ( -4.220 0.339 2.193) 4.767 1.730 ( -1.490 0.819 -0.037) 1.700 1.823 ( 0.788 -1.795 0.587) 2.046 1.974 ( 4.687 -0.769 1.254) 4.913 2.039 ( 0.629 -1.250 2.613) 2.964 2.174 ( -0.304 2.535 -0.946) 2.722 2.372 ( -4.139 2.299 -5.875) 7.545 2.546 ( -4.561 2.258 0.255) 5.096 3.308 ( 5.315 -1.070 2.039) 5.793 4.573 ( -8.869 -0.833 0.924) 8.956 4.962 ( 11.030 -0.298 -1.276) 11.108 6.135 ( -3.950 -1.003 1.848) 4.475 ======================= Grid point 218 (73/120) ======================= q-point: ( 0.22 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 5.664 4.637 3.356) 8.053 0.690 ( 3.905 5.440 5.125) 8.433 0.979 ( 4.595 0.987 -3.536) 5.882 1.133 ( -0.782 0.471 -1.477) 1.737 1.437 ( 2.412 0.720 0.733) 2.621 1.496 ( -1.425 0.198 -1.701) 2.228 1.545 ( -6.104 0.814 0.623) 6.189 1.699 ( -1.373 1.121 -1.124) 2.099 1.847 ( 1.156 -2.593 2.425) 3.734 2.036 ( 1.766 -1.285 2.153) 3.067 2.070 ( 2.669 -1.530 2.014) 3.677 2.164 ( -0.999 2.239 -0.641) 2.534 2.289 ( -4.106 1.093 -3.449) 5.473 2.449 ( -5.497 2.299 0.602) 5.988 3.422 ( 6.538 -0.736 0.890) 6.639 4.378 ( -11.294 -0.610 0.613) 11.327 5.181 ( 11.576 -0.534 -2.632) 11.884 6.044 ( -5.465 -0.541 1.162) 5.614 ======================= Grid point 219 (74/120) ======================= q-point: ( 0.33 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 11.645 3.420 -1.815) 12.272 0.795 ( 6.588 2.517 4.885) 8.579 1.068 ( 2.538 -0.594 -2.971) 3.953 1.124 ( 1.745 -0.573 -1.873) 2.623 1.362 ( -8.452 0.051 -0.715) 8.483 1.472 ( -2.788 0.241 -2.618) 3.832 1.545 ( 5.622 2.498 -2.439) 6.618 1.687 ( 0.253 0.002 -1.338) 1.362 1.852 ( -0.790 -1.833 2.492) 3.193 2.061 ( -0.424 -3.819 3.520) 5.211 2.096 ( -1.968 2.023 0.805) 2.935 2.129 ( -0.030 -0.230 -1.591) 1.607 2.239 ( -0.786 0.683 -0.306) 1.086 2.347 ( -4.802 2.039 0.427) 5.235 3.559 ( 7.943 -0.211 -0.575) 7.967 4.153 ( -11.977 -0.322 -0.033) 11.981 5.398 ( 11.073 -0.631 -2.492) 11.368 5.926 ( -6.929 -0.480 0.052) 6.946 ======================= Grid point 220 (75/120) ======================= q-point: ( 0.44 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 6.356 0.493 4.361) 7.723 0.942 ( 11.958 1.482 -3.707) 12.607 1.027 ( -4.424 -0.810 3.194) 5.516 1.150 ( -8.417 -0.459 -4.009) 9.334 1.271 ( 5.578 0.996 -4.501) 7.237 1.394 ( -5.567 0.367 -4.207) 6.987 1.662 ( 5.400 0.694 -4.309) 6.944 1.705 ( 0.799 -2.083 -2.525) 3.370 1.836 ( 0.764 1.096 2.602) 2.925 1.938 ( -8.320 0.149 1.690) 8.491 2.116 ( 1.889 -0.804 0.598) 2.138 2.138 ( -0.193 -1.444 0.683) 1.609 2.243 ( 0.929 0.595 1.286) 1.694 2.276 ( -2.643 1.132 1.068) 3.068 3.728 ( 9.751 0.006 -1.188) 9.823 3.929 ( -11.309 -0.087 -0.812) 11.339 5.600 ( 10.058 -0.629 -1.861) 10.248 5.778 ( -8.579 -0.554 -0.994) 8.654 ======================= Grid point 225 (76/120) ======================= q-point: ( 0.00 0.30 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-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| 0.609 ( 0.000 3.902 3.788) 5.438 0.780 ( 0.000 4.663 6.088) 7.669 0.927 ( 0.000 2.244 -2.616) 3.447 1.245 ( 0.000 -3.480 -2.166) 4.099 1.329 ( 0.000 7.807 2.443) 8.181 1.648 ( 0.000 -0.447 3.366) 3.395 1.670 ( 0.000 -2.258 2.487) 3.359 1.691 ( 0.000 -0.035 2.780) 2.781 1.833 ( 0.000 0.371 0.348) 0.508 1.920 ( 0.000 1.466 -3.010) 3.348 1.998 ( 0.000 -2.353 4.819) 5.363 2.236 ( 0.000 3.144 -3.079) 4.401 2.461 ( 0.000 1.444 -8.118) 8.245 2.632 ( 0.000 0.735 -2.316) 2.430 3.229 ( 0.000 -0.813 2.673) 2.794 4.679 ( 0.000 -0.349 0.563) 0.662 4.811 ( 0.000 -0.198 1.288) 1.303 6.151 ( 0.000 -1.182 2.227) 2.521 ======================= Grid point 226 (77/120) ======================= q-point: ( 0.11 0.30 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( -0.904 4.181 3.875) 5.772 0.784 ( 0.215 5.476 4.029) 6.802 0.940 ( 1.526 1.006 -3.041) 3.548 1.187 ( -3.737 -0.627 -1.189) 3.972 1.405 ( 4.660 3.814 2.562) 6.544 1.540 ( -4.411 -0.380 1.217) 4.592 1.656 ( -3.665 0.183 2.423) 4.397 1.746 ( 1.610 0.598 1.394) 2.212 1.796 ( -1.590 -0.752 -0.116) 1.762 1.966 ( 2.687 -0.272 1.220) 2.963 2.000 ( 0.878 -2.143 2.705) 3.561 2.231 ( -0.438 3.042 -2.698) 4.090 2.410 ( -4.709 1.408 -7.341) 8.834 2.580 ( -4.357 1.177 -0.408) 4.532 3.287 ( 5.291 -0.984 2.134) 5.789 4.558 ( -8.931 -0.632 1.112) 9.023 4.956 ( 10.736 -0.270 -0.804) 10.769 6.116 ( -3.324 -0.844 1.967) 3.954 ======================= Grid point 227 (78/120) ======================= q-point: ( 0.22 0.30 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 5.458 4.441 0.790) 7.081 0.799 ( 1.822 5.421 2.922) 6.422 0.988 ( 3.477 -0.250 -4.474) 5.671 1.124 ( -2.748 -1.246 -0.272) 3.030 1.427 ( -1.466 -1.462 2.600) 3.324 1.545 ( 3.054 4.208 -1.702) 5.471 1.559 ( -5.916 0.637 1.102) 6.052 1.723 ( -1.955 1.320 -3.085) 3.884 1.801 ( 0.810 -1.960 4.641) 5.103 1.986 ( 0.262 -3.435 3.425) 4.858 2.047 ( 2.869 -0.655 1.072) 3.132 2.220 ( -0.879 2.928 -2.018) 3.663 2.311 ( -4.972 1.004 -5.331) 7.358 2.485 ( -5.518 1.341 0.023) 5.679 3.408 ( 7.119 -0.645 0.916) 7.207 4.366 ( -11.008 -0.528 0.775) 11.048 5.170 ( 11.405 -0.506 -2.063) 11.601 6.033 ( -5.272 -0.515 1.087) 5.407 ======================= Grid point 228 (79/120) ======================= q-point: ( 0.33 0.30 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 9.488 3.119 -2.811) 10.376 0.859 ( 4.253 3.822 3.321) 6.612 1.053 ( 0.326 -0.967 -1.150) 1.537 1.099 ( 2.719 -1.898 -2.887) 4.397 1.361 ( -6.126 -0.215 -0.632) 6.162 1.476 ( -2.346 0.154 -1.127) 2.607 1.583 ( 1.282 1.044 -2.000) 2.595 1.699 ( -0.661 1.460 -2.987) 3.389 1.821 ( 1.340 -1.174 4.840) 5.157 1.982 ( -1.108 -4.081 3.328) 5.381 2.092 ( 1.758 -0.748 1.128) 2.218 2.180 ( -3.298 3.467 -3.612) 5.995 2.249 ( -1.144 0.304 -1.623) 2.008 2.378 ( -5.389 1.079 -0.336) 5.507 3.555 ( 8.349 -0.161 -0.432) 8.362 4.147 ( -11.706 -0.275 0.099) 11.709 5.385 ( 11.022 -0.612 -2.124) 11.241 5.917 ( -6.969 -0.470 -0.009) 6.985 ======================= Grid point 229 (80/120) ======================= q-point: ( 0.44 0.30 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 5.046 0.693 2.384) 5.624 0.974 ( 8.985 1.522 -3.227) 9.668 1.010 ( -3.303 -0.906 2.868) 4.467 1.130 ( -5.113 -1.565 -4.582) 7.042 1.299 ( 3.777 2.011 -2.983) 5.216 1.409 ( -5.326 1.259 -2.972) 6.228 1.628 ( 3.293 -3.534 -3.028) 5.701 1.681 ( -1.753 -1.040 -2.885) 3.533 1.856 ( 2.626 1.008 3.648) 4.607 1.927 ( -4.278 -1.324 2.906) 5.338 2.116 ( 0.968 0.144 0.088) 0.983 2.135 ( -1.220 1.791 -2.090) 3.011 2.250 ( 1.063 0.026 -0.011) 1.064 2.292 ( -3.412 0.468 -0.215) 3.450 3.728 ( 9.785 0.031 -0.994) 9.835 3.928 ( -11.116 -0.056 -0.655) 11.136 5.587 ( 10.105 -0.615 -1.690) 10.264 5.767 ( -8.674 -0.543 -0.970) 8.745 ======================= Grid point 234 (81/120) ======================= q-point: ( 0.00 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 0.000 3.137 1.409) 3.439 0.857 ( 0.000 2.968 4.619) 5.490 0.936 ( 0.000 -0.865 -4.499) 4.582 1.191 ( 0.000 -1.996 -2.073) 2.878 1.447 ( 0.000 3.784 6.393) 7.429 1.634 ( 0.000 -0.741 4.816) 4.873 1.657 ( 0.000 0.830 0.297) 0.882 1.691 ( 0.000 -0.030 2.764) 2.764 1.847 ( 0.000 0.878 0.156) 0.892 1.946 ( 0.000 1.002 -4.032) 4.155 1.952 ( 0.000 -2.141 5.132) 5.561 2.293 ( 0.000 2.490 -4.069) 4.770 2.474 ( 0.000 -0.014 -9.011) 9.011 2.636 ( 0.000 -0.086 -1.250) 1.253 3.216 ( 0.000 -0.515 2.698) 2.747 4.675 ( 0.000 -0.130 0.561) 0.576 4.808 ( 0.000 -0.123 1.280) 1.286 6.133 ( 0.000 -0.606 2.337) 2.414 ======================= Grid point 235 (82/120) ======================= q-point: ( 0.11 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( -0.446 3.333 1.251) 3.588 0.870 ( 0.859 3.253 2.270) 4.059 0.936 ( 0.490 -1.193 -4.103) 4.300 1.161 ( -2.882 -1.378 -1.161) 3.399 1.454 ( -1.645 0.707 6.487) 6.730 1.567 ( 0.584 2.603 0.462) 2.707 1.659 ( -3.336 0.058 2.500) 4.169 1.749 ( 3.660 0.049 3.260) 4.902 1.801 ( -3.434 1.004 -2.194) 4.197 1.934 ( -1.325 -2.501 4.622) 5.420 1.988 ( 2.993 0.377 -1.392) 3.323 2.285 ( -0.701 2.333 -3.669) 4.404 2.424 ( -4.725 0.045 -8.111) 9.387 2.594 ( -3.878 0.285 -0.328) 3.902 3.271 ( 5.328 -0.564 2.181) 5.785 4.549 ( -9.065 -0.311 1.209) 9.150 4.952 ( 10.520 -0.156 -0.465) 10.531 6.103 ( -2.980 -0.464 1.961) 3.598 ======================= Grid point 236 (83/120) ======================= q-point: ( 0.22 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 5.028 3.387 -1.169) 6.174 0.890 ( 1.526 3.572 0.374) 3.902 0.970 ( 3.102 -1.412 -3.979) 5.239 1.096 ( -3.452 -1.313 0.178) 3.698 1.397 ( -2.743 -1.350 3.212) 4.434 1.568 ( -5.671 0.331 1.671) 5.921 1.626 ( 2.026 3.336 -1.618) 4.225 1.740 ( -0.965 -0.100 -0.388) 1.045 1.788 ( 0.013 1.350 3.483) 3.735 1.914 ( -0.530 -3.769 3.051) 4.878 2.042 ( 2.512 -0.017 0.217) 2.521 2.269 ( -0.977 2.019 -2.640) 3.464 2.323 ( -5.154 0.149 -6.159) 8.032 2.502 ( -5.551 0.472 -0.354) 5.582 3.398 ( 7.563 -0.351 0.945) 7.630 4.358 ( -10.826 -0.288 0.898) 10.867 5.162 ( 11.258 -0.300 -1.630) 11.379 6.025 ( -5.145 -0.307 1.016) 5.254 ======================= Grid point 237 (84/120) ======================= q-point: ( 0.33 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 7.553 2.477 -3.601) 8.727 0.929 ( 2.290 2.843 1.052) 3.800 1.034 ( -1.179 -0.906 0.451) 1.554 1.057 ( 3.661 -2.117 -3.315) 5.373 1.355 ( -2.238 -0.324 -0.004) 2.262 1.475 ( -2.692 -0.306 -0.271) 2.723 1.589 ( -4.097 -0.057 -3.601) 5.455 1.736 ( -2.693 1.846 -0.569) 3.314 1.810 ( 3.449 -0.063 5.493) 6.486 1.910 ( -0.151 -3.012 2.032) 3.636 2.085 ( 2.165 -0.027 0.226) 2.177 2.237 ( -3.108 2.011 -3.984) 5.438 2.251 ( -1.445 0.155 -2.147) 2.593 2.390 ( -5.872 0.238 -0.920) 5.949 3.553 ( 8.645 -0.075 -0.312) 8.651 4.143 ( -11.500 -0.148 0.206) 11.503 5.375 ( 10.976 -0.370 -1.837) 11.135 5.909 ( -7.003 -0.286 -0.058) 7.009 ======================= Grid point 238 (85/120) ======================= q-point: ( 0.44 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 3.235 1.177 0.892) 3.556 0.988 ( 2.925 -0.308 -1.269) 3.203 0.998 ( 0.922 -0.139 0.146) 0.944 1.094 ( -2.670 -1.812 -4.110) 5.225 1.350 ( 3.625 3.073 -2.301) 5.280 1.444 ( -3.873 2.130 -2.616) 5.136 1.550 ( 2.671 -4.178 -2.751) 5.671 1.649 ( -5.882 -1.995 -1.632) 6.422 1.869 ( 2.359 0.215 4.225) 4.844 1.900 ( -1.002 -0.998 2.753) 3.095 2.130 ( 2.624 1.167 -0.758) 2.970 2.183 ( -2.774 2.502 -2.285) 4.379 2.243 ( 0.976 -0.636 -1.365) 1.794 2.293 ( -4.029 -0.345 -1.261) 4.235 3.729 ( 9.807 0.030 -0.837) 9.843 3.927 ( -10.971 -0.021 -0.528) 10.984 5.578 ( 10.141 -0.373 -1.558) 10.267 5.758 ( -8.748 -0.330 -0.953) 8.806 ======================= Grid point 243 (86/120) ======================= q-point: ( 0.00 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 0.000 0.001 0.346) 0.346 0.888 ( 0.000 0.000 4.047) 4.047 0.921 ( 0.000 0.001 -4.707) 4.707 1.171 ( 0.000 0.000 -2.023) 2.023 1.480 ( 0.000 0.001 7.987) 7.987 1.626 ( 0.000 0.000 5.309) 5.309 1.674 ( 0.000 0.001 -0.964) 0.964 1.690 ( 0.000 0.000 2.756) 2.756 1.858 ( 0.000 0.001 0.070) 0.070 1.927 ( 0.000 0.001 5.186) 5.186 1.956 ( 0.000 0.000 -4.323) 4.323 2.320 ( 0.000 0.001 -4.419) 4.419 2.470 ( 0.000 0.001 -9.374) 9.374 2.634 ( 0.000 0.000 -0.698) 0.698 3.210 ( 0.000 0.000 2.708) 2.708 4.673 ( 0.000 0.000 0.570) 0.570 4.806 ( 0.000 0.000 1.277) 1.277 6.127 ( 0.000 0.000 2.339) 2.339 ======================= Grid point 245 (87/120) ======================= q-point: ( 0.11 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( -0.313 0.001 0.195) 0.369 0.907 ( 1.665 0.001 1.772) 2.432 0.914 ( -0.241 -0.000 -4.355) 4.361 1.146 ( -2.584 0.000 -1.127) 2.819 1.457 ( -3.545 0.001 6.637) 7.525 1.597 ( 2.142 0.001 2.094) 2.996 1.659 ( -3.249 0.000 2.545) 4.127 1.752 ( 2.863 0.000 1.975) 3.478 1.817 ( -2.190 0.001 -1.998) 2.964 1.902 ( -2.427 0.001 4.881) 5.451 1.993 ( 2.748 0.000 -1.766) 3.267 2.311 ( -0.853 0.001 -4.039) 4.128 2.421 ( -4.666 0.001 -8.319) 9.538 2.596 ( -3.653 0.000 -0.224) 3.660 3.266 ( 5.358 0.000 2.193) 5.789 4.546 ( -9.128 0.000 1.238) 9.211 4.950 ( 10.442 0.000 -0.343) 10.447 6.099 ( -2.875 0.000 1.943) 3.470 ======================= Grid point 247 (88/120) ======================= q-point: ( 0.22 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 4.844 0.001 -2.023) 5.249 0.926 ( 1.498 0.002 -2.987) 3.342 0.951 ( 3.289 -0.001 -1.286) 3.532 1.082 ( -3.670 0.000 0.275) 3.680 1.383 ( -3.265 0.000 3.621) 4.876 1.572 ( -5.608 0.000 1.735) 5.870 1.659 ( 0.336 0.001 -2.499) 2.521 1.735 ( 0.802 0.000 3.560) 3.649 1.841 ( 2.282 0.053 0.094) 2.285 1.843 ( -3.702 -0.051 3.833) 5.329 2.042 ( 2.323 0.000 -0.046) 2.323 2.292 ( -1.153 0.001 -3.137) 3.342 2.321 ( -5.049 0.001 -6.130) 7.942 2.506 ( -5.567 0.001 -0.500) 5.589 3.394 ( 7.724 0.000 0.958) 7.783 4.355 ( -10.767 0.000 0.943) 10.808 5.159 ( 11.200 0.000 -1.470) 11.296 6.022 ( -5.103 0.000 0.987) 5.198 ======================= Grid point 249 (89/120) ======================= q-point: ( 0.33 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 6.896 0.000 -4.275) 8.114 0.956 ( 1.174 0.001 -0.242) 1.199 1.022 ( -2.405 0.001 1.068) 2.631 1.035 ( 4.813 -0.000 -2.867) 5.602 1.351 ( 0.272 0.000 0.477) 0.549 1.470 ( -3.938 0.000 -0.114) 3.939 1.589 ( -5.155 0.000 -4.329) 6.732 1.756 ( -5.601 0.002 1.846) 5.897 1.811 ( 4.165 0.000 5.541) 6.932 1.877 ( 1.539 -0.000 0.371) 1.583 2.086 ( 2.519 0.000 -0.001) 2.519 2.246 ( -2.522 0.002 -4.378) 5.052 2.263 ( -1.960 0.001 -2.132) 2.896 2.391 ( -6.169 0.001 -1.151) 6.276 3.552 ( 8.750 0.000 -0.265) 8.754 4.142 ( -11.426 0.000 0.246) 11.428 5.371 ( 10.958 0.000 -1.731) 11.093 5.906 ( -7.016 0.000 -0.077) 7.016 ======================= Grid point 251 (90/120) ======================= q-point: ( 0.44 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 0.609 0.001 1.570) 1.684 0.987 ( 6.132 -0.008 -4.728) 7.744 0.988 ( -1.321 0.008 1.738) 2.183 1.074 ( -1.907 -0.000 -3.564) 4.042 1.395 ( 3.986 0.000 -2.324) 4.614 1.478 ( 5.373 0.002 -1.777) 5.659 1.487 ( -5.319 -0.001 -3.734) 6.499 1.623 ( -8.180 0.001 -0.609) 8.203 1.869 ( 2.069 0.000 4.516) 4.968 1.892 ( -0.251 0.000 2.296) 2.310 2.145 ( 3.659 0.001 -0.760) 3.737 2.214 ( -3.231 0.000 -1.369) 3.510 2.232 ( 1.080 0.002 -2.776) 2.978 2.286 ( -4.456 0.001 -1.755) 4.789 3.729 ( 9.814 0.000 -0.777) 9.845 3.927 ( -10.918 0.000 -0.480) 10.929 5.574 ( 10.154 0.000 -1.509) 10.266 5.755 ( -8.776 0.000 -0.947) 8.827 ======================= Grid point 297 (91/120) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 0.000 0.000 9.727) 9.727 0.727 ( 0.000 0.000 4.090) 4.090 0.838 ( 0.000 0.000 -8.251) 8.251 0.915 ( 0.000 0.000 5.079) 5.079 1.442 ( 0.000 0.000 -0.569) 0.569 1.519 ( 0.000 0.000 -1.430) 1.430 1.739 ( 0.000 0.000 1.308) 1.308 1.815 ( 0.000 0.000 -0.991) 0.991 1.883 ( 0.000 0.000 -1.275) 1.275 1.898 ( 0.000 0.000 0.513) 0.513 2.036 ( 0.000 0.000 1.271) 1.271 2.158 ( 0.000 0.000 0.808) 0.808 2.280 ( 0.000 0.000 -1.660) 1.660 2.556 ( 0.000 0.000 0.773) 0.773 3.303 ( 0.000 0.000 1.154) 1.154 4.713 ( 0.000 0.000 0.181) 0.181 4.840 ( 0.000 0.000 0.589) 0.589 6.221 ( 0.000 0.000 -0.049) 0.049 ======================= Grid point 298 (92/120) ======================= q-point: ( 0.11 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 4.553 0.000 8.429) 9.581 0.685 ( -3.835 0.000 8.612) 9.428 0.873 ( -3.094 0.000 -1.338) 3.371 0.883 ( 4.572 0.000 -7.226) 8.551 1.433 ( -0.879 0.000 -0.431) 0.979 1.517 ( -1.054 0.000 -0.796) 1.321 1.688 ( -6.353 0.000 1.172) 6.460 1.754 ( -3.772 0.000 1.392) 4.020 1.848 ( 3.409 0.000 -1.490) 3.720 2.016 ( -2.117 0.000 0.726) 2.238 2.030 ( 6.404 0.000 0.031) 6.404 2.166 ( 0.881 0.000 0.868) 1.236 2.281 ( 0.146 0.000 -1.151) 1.160 2.511 ( -4.435 0.000 0.877) 4.521 3.358 ( 4.645 0.000 0.653) 4.691 4.604 ( -9.030 0.000 0.279) 9.035 4.949 ( 8.986 0.000 -0.338) 8.992 6.176 ( -4.312 0.000 0.301) 4.323 ======================= Grid point 299 (93/120) ======================= q-point: ( 0.22 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( -0.323 0.000 11.986) 11.990 0.705 ( 7.223 0.000 5.832) 9.284 0.844 ( 0.891 0.000 -8.636) 8.682 0.999 ( 6.988 0.000 -4.681) 8.411 1.413 ( -0.903 0.000 -0.345) 0.966 1.478 ( -2.658 0.000 -0.666) 2.741 1.538 ( -8.789 0.000 0.411) 8.798 1.713 ( -0.980 0.000 1.244) 1.584 1.947 ( 6.059 0.000 -0.201) 6.062 1.953 ( -4.467 0.000 -0.384) 4.483 2.135 ( 4.609 0.000 0.693) 4.661 2.191 ( 1.640 0.000 1.034) 1.939 2.285 ( 0.267 0.000 -0.149) 0.306 2.394 ( -7.696 0.000 0.674) 7.726 3.449 ( 4.740 0.000 0.143) 4.742 4.400 ( -11.993 0.000 0.228) 11.996 5.147 ( 11.327 0.000 -1.181) 11.388 6.072 ( -6.316 0.000 0.360) 6.327 ======================= Grid point 300 (94/120) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 7.511 0.000 6.423) 9.883 0.852 ( 7.815 0.000 3.746) 8.666 0.928 ( 7.880 0.000 -8.201) 11.374 1.109 ( 3.129 0.000 -1.184) 3.346 1.350 ( -10.911 0.000 -0.400) 10.918 1.416 ( -4.111 0.000 -1.233) 4.292 1.424 ( 3.129 0.000 -1.332) 3.401 1.723 ( 2.254 0.000 0.747) 2.375 1.846 ( -6.662 0.000 -1.284) 6.784 2.042 ( 2.414 0.000 0.434) 2.452 2.201 ( 1.897 0.000 1.280) 2.289 2.225 ( 1.900 0.000 1.181) 2.237 2.235 ( -7.346 0.000 0.148) 7.347 2.288 ( -0.025 0.000 0.631) 0.632 3.552 ( 6.499 0.000 -0.410) 6.512 4.159 ( -12.936 0.000 -0.034) 12.936 5.368 ( 11.599 0.000 -1.216) 11.663 5.938 ( -7.765 0.000 -0.011) 7.765 ======================= Grid point 301 (95/120) ======================= q-point: ( 0.44 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 11.310 0.000 0.487) 11.321 0.993 ( 6.722 0.000 2.504) 7.173 1.089 ( -0.964 0.000 -3.485) 3.616 1.097 ( -3.742 0.000 1.404) 3.997 1.156 ( -0.457 0.000 -1.991) 2.043 1.308 ( -7.516 0.000 -2.244) 7.844 1.541 ( 8.160 0.000 -2.155) 8.440 1.703 ( -8.286 0.000 -1.857) 8.491 1.804 ( 6.322 0.000 0.382) 6.334 1.958 ( -8.934 0.000 0.275) 8.938 2.193 ( 1.787 0.000 0.792) 1.954 2.219 ( -0.437 0.000 0.992) 1.084 2.259 ( 1.539 0.000 1.207) 1.955 2.281 ( -0.764 0.000 1.050) 1.299 3.706 ( 9.714 0.000 -0.627) 9.735 3.917 ( -12.164 0.000 -0.409) 12.171 5.583 ( 10.747 0.000 -0.900) 10.785 5.775 ( -9.328 0.000 -0.471) 9.340 ======================= Grid point 306 (96/120) ======================= q-point: ( 0.00 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-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| 0.587 ( 0.000 3.844 8.659) 9.474 0.748 ( 0.000 2.094 3.847) 4.380 0.817 ( 0.000 -1.030 -5.198) 5.300 1.000 ( 0.000 7.470 1.851) 7.696 1.376 ( 0.000 -4.560 -0.951) 4.658 1.580 ( 0.000 4.100 -0.779) 4.174 1.738 ( 0.000 -0.056 1.302) 1.303 1.806 ( 0.000 -0.939 -0.331) 0.996 1.855 ( 0.000 -2.390 -1.157) 2.655 1.892 ( 0.000 -0.587 0.302) 0.661 2.065 ( 0.000 2.559 1.650) 3.045 2.163 ( 0.000 0.440 0.745) 0.865 2.276 ( 0.000 -0.273 -2.796) 2.809 2.567 ( 0.000 1.115 0.515) 1.229 3.298 ( 0.000 -0.464 1.158) 1.247 4.709 ( 0.000 -0.422 0.239) 0.485 4.838 ( 0.000 -0.128 0.587) 0.601 6.214 ( 0.000 -0.636 0.106) 0.645 ======================= Grid point 307 (97/120) ======================= q-point: ( 0.11 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 3.144 2.569 8.436) 9.362 0.706 ( -3.387 2.119 7.010) 8.069 0.834 ( 0.853 -1.059 -5.761) 5.919 0.981 ( -0.167 6.762 -2.464) 7.199 1.397 ( 1.404 -2.612 -0.380) 2.989 1.550 ( -2.995 2.396 -0.488) 3.866 1.684 ( -6.638 -0.458 1.011) 6.731 1.744 ( -3.206 -0.874 1.001) 3.471 1.845 ( 3.543 -0.230 -0.676) 3.615 2.012 ( 6.145 -1.260 0.261) 6.278 2.046 ( -1.853 2.369 0.678) 3.083 2.170 ( 0.736 0.282 0.853) 1.162 2.272 ( -0.426 -0.835 -1.961) 2.173 2.524 ( -4.239 1.247 0.635) 4.464 3.352 ( 4.599 -0.596 0.691) 4.688 4.599 ( -8.996 -0.463 0.335) 9.014 4.949 ( 9.002 -0.030 -0.308) 9.008 6.171 ( -4.203 -0.499 0.371) 4.249 ======================= Grid point 308 (98/120) ======================= q-point: ( 0.22 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 0.135 1.002 10.947) 10.994 0.728 ( 5.901 2.236 5.004) 8.054 0.847 ( 1.782 0.422 -8.491) 8.686 1.034 ( 4.878 3.149 -3.611) 6.837 1.414 ( 0.587 0.390 -0.184) 0.729 1.487 ( -3.270 0.757 -0.451) 3.387 1.535 ( -8.591 -0.202 0.125) 8.594 1.703 ( -1.315 -0.960 0.709) 1.776 1.931 ( 3.476 -0.696 2.007) 4.074 1.992 ( -2.120 2.833 -1.849) 3.993 2.118 ( 4.402 -1.675 0.501) 4.737 2.192 ( 1.525 -0.016 1.294) 2.000 2.259 ( -1.172 -2.194 -0.661) 2.574 2.417 ( -6.523 1.940 0.425) 6.818 3.444 ( 4.928 -0.439 0.174) 4.950 4.396 ( -11.905 -0.333 0.254) 11.913 5.146 ( 11.261 -0.094 -1.119) 11.317 6.068 ( -6.273 -0.351 0.365) 6.294 ======================= Grid point 309 (99/120) ======================= q-point: ( 0.33 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 7.129 0.906 5.477) 9.035 0.859 ( 7.410 0.782 3.285) 8.143 0.937 ( 7.713 0.912 -7.105) 10.526 1.114 ( 2.239 0.402 -0.905) 2.448 1.349 ( -10.701 -0.055 -0.438) 10.710 1.419 ( -3.825 0.446 -1.134) 4.014 1.447 ( 3.238 2.266 -1.338) 4.173 1.701 ( 1.039 -1.964 0.002) 2.221 1.877 ( -5.342 2.565 0.045) 5.926 2.037 ( 1.899 -0.374 -0.272) 1.954 2.179 ( 2.087 -1.980 0.753) 2.973 2.190 ( -4.207 -2.989 1.533) 5.384 2.235 ( 1.171 0.170 0.198) 1.200 2.316 ( -2.904 1.943 0.364) 3.513 3.551 ( 6.666 -0.062 -0.373) 6.676 4.157 ( -12.846 -0.167 -0.019) 12.847 5.366 ( 11.537 -0.224 -1.167) 11.598 5.935 ( -7.768 -0.322 -0.015) 7.775 ======================= Grid point 310 (100/120) ======================= q-point: ( 0.44 0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 10.894 0.139 0.025) 10.895 0.995 ( 6.373 0.266 2.563) 6.875 1.080 ( -1.171 -0.707 -2.054) 2.467 1.099 ( -4.466 -0.002 0.613) 4.508 1.171 ( 0.680 1.425 -2.100) 2.627 1.314 ( -7.291 0.635 -2.108) 7.616 1.558 ( 7.387 1.613 -2.195) 7.873 1.690 ( -4.881 -1.312 -1.819) 5.372 1.826 ( 3.031 2.126 0.463) 3.731 1.953 ( -8.331 -0.420 0.256) 8.345 2.174 ( 1.824 -1.809 0.860) 2.709 2.198 ( -0.216 -1.984 0.853) 2.170 2.262 ( 1.314 0.147 0.922) 1.612 2.285 ( -1.147 0.299 0.843) 1.455 3.707 ( 9.718 0.096 -0.592) 9.736 3.917 ( -12.080 0.003 -0.388) 12.086 5.580 ( 10.719 -0.312 -0.875) 10.760 5.771 ( -9.330 -0.333 -0.466) 9.348 ======================= Grid point 315 (101/120) ======================= q-point: ( 0.00 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 0.000 3.044 7.647) 8.231 0.803 ( 0.000 3.333 3.239) 4.648 0.812 ( 0.000 0.714 -6.015) 6.058 1.179 ( 0.000 10.301 1.466) 10.405 1.288 ( 0.000 -4.335 -1.029) 4.455 1.655 ( 0.000 3.435 0.274) 3.446 1.737 ( 0.000 -0.089 1.285) 1.289 1.773 ( 0.000 -2.554 1.823) 3.138 1.816 ( 0.000 -1.146 -2.174) 2.458 1.877 ( 0.000 -0.890 -0.495) 1.018 2.116 ( 0.000 2.052 3.882) 4.391 2.169 ( 0.000 0.237 0.819) 0.853 2.274 ( 0.000 0.203 -6.384) 6.388 2.593 ( 0.000 1.376 0.061) 1.378 3.286 ( 0.000 -0.769 1.167) 1.397 4.699 ( 0.000 -0.501 0.348) 0.610 4.835 ( 0.000 -0.206 0.583) 0.618 6.198 ( 0.000 -0.958 0.427) 1.049 ======================= Grid point 316 (102/120) ======================= q-point: ( 0.11 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( -0.031 1.519 8.406) 8.542 0.768 ( -1.550 3.953 2.865) 5.122 0.832 ( 0.947 0.795 -5.900) 6.028 1.118 ( -3.255 5.960 -0.969) 6.859 1.364 ( 5.011 0.274 0.048) 5.019 1.589 ( -5.177 1.304 1.086) 5.448 1.673 ( -6.556 -0.379 -0.157) 6.569 1.727 ( -2.457 -0.738 0.196) 2.573 1.843 ( 3.930 0.073 0.983) 4.052 1.979 ( 6.040 -1.876 -0.453) 6.341 2.098 ( -1.846 2.236 2.869) 4.079 2.173 ( 0.415 0.110 0.936) 1.029 2.256 ( -1.702 -0.554 -5.146) 5.448 2.553 ( -3.946 1.508 0.213) 4.229 3.337 ( 4.514 -0.928 0.783) 4.675 4.588 ( -8.954 -0.630 0.456) 8.988 4.948 ( 9.045 -0.040 -0.232) 9.048 6.158 ( -3.945 -0.772 0.519) 4.053 ======================= Grid point 317 (103/120) ======================= q-point: ( 0.22 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 1.079 1.228 7.951) 8.117 0.785 ( 3.433 3.368 3.334) 5.852 0.862 ( 2.877 1.057 -7.220) 7.844 1.095 ( 0.668 2.354 -1.776) 3.024 1.444 ( 3.233 2.978 0.039) 4.396 1.496 ( -4.626 -0.026 1.372) 4.825 1.538 ( -7.322 0.739 -1.405) 7.492 1.680 ( -2.130 -1.263 -0.461) 2.519 1.920 ( 3.350 -0.399 3.858) 5.125 2.047 ( -1.687 1.616 -2.289) 3.270 2.081 ( 3.269 -1.190 1.058) 3.636 2.178 ( -0.676 -1.548 1.560) 2.299 2.223 ( -0.968 -0.945 -2.837) 3.143 2.456 ( -5.870 1.784 0.103) 6.136 3.433 ( 5.419 -0.643 0.255) 5.463 4.388 ( -11.693 -0.476 0.320) 11.707 5.144 ( 11.089 -0.145 -0.959) 11.131 6.059 ( -6.167 -0.558 0.374) 6.203 ======================= Grid point 318 (104/120) ======================= q-point: ( 0.33 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 6.371 1.386 3.139) 7.236 0.883 ( 6.392 1.652 2.747) 7.151 0.959 ( 7.112 1.113 -5.107) 8.826 1.115 ( 0.547 -0.566 -0.402) 0.884 1.349 ( -9.978 0.135 -0.409) 9.987 1.432 ( -4.025 0.835 -1.108) 4.258 1.511 ( 3.533 4.109 -0.719) 5.466 1.656 ( -0.361 -2.463 -1.197) 2.762 1.923 ( -2.828 1.606 3.648) 4.887 2.040 ( -0.178 0.973 -3.430) 3.570 2.119 ( -1.965 -3.909 1.793) 4.729 2.138 ( 0.597 -2.259 0.226) 2.347 2.236 ( 1.425 -0.062 0.006) 1.427 2.350 ( -4.563 1.394 -0.021) 4.771 3.550 ( 7.080 -0.061 -0.279) 7.086 4.153 ( -12.616 -0.227 0.022) 12.618 5.360 ( 11.373 -0.357 -1.043) 11.426 5.926 ( -7.776 -0.515 -0.027) 7.793 ======================= Grid point 319 (105/120) ======================= q-point: ( 0.44 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 9.862 0.342 -0.927) 9.911 1.003 ( 5.465 0.461 2.690) 6.109 1.063 ( -2.263 -0.930 -1.484) 2.861 1.093 ( -3.857 -0.672 0.709) 3.978 1.206 ( 1.744 2.184 -1.852) 3.353 1.332 ( -6.706 1.243 -1.764) 7.044 1.593 ( 4.533 1.631 -1.987) 5.211 1.652 ( -1.042 -2.544 -1.940) 3.364 1.879 ( -0.153 2.923 1.320) 3.211 1.948 ( -6.524 0.130 -0.156) 6.528 2.131 ( 1.889 -2.271 0.627) 3.020 2.152 ( -0.073 -2.460 0.410) 2.495 2.261 ( 1.211 -0.295 0.451) 1.326 2.289 ( -2.030 0.068 0.323) 2.056 3.710 ( 9.725 0.173 -0.503) 9.740 3.917 ( -11.869 0.033 -0.332) 11.874 5.572 ( 10.647 -0.497 -0.813) 10.690 5.763 ( -9.335 -0.532 -0.454) 9.361 ======================= Grid point 324 (106/120) ======================= q-point: ( 0.00 0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-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| 0.695 ( 0.000 0.653 4.702) 4.747 0.838 ( 0.000 1.383 -5.254) 5.433 0.870 ( 0.000 3.328 2.502) 4.163 1.212 ( 0.000 -3.368 -0.976) 3.507 1.380 ( 0.000 9.754 1.730) 9.906 1.709 ( 0.000 2.018 2.312) 3.068 1.724 ( 0.000 -2.012 3.159) 3.745 1.735 ( 0.000 -0.085 1.261) 1.264 1.806 ( 0.000 0.000 -2.796) 2.796 1.862 ( 0.000 -0.592 -2.297) 2.372 2.118 ( 0.000 -1.575 7.158) 7.330 2.192 ( 0.000 1.936 -1.135) 2.244 2.283 ( 0.000 0.465 -8.752) 8.764 2.616 ( 0.000 0.852 -0.167) 0.868 3.270 ( 0.000 -0.792 1.178) 1.419 4.691 ( 0.000 -0.307 0.428) 0.526 4.831 ( 0.000 -0.206 0.578) 0.614 6.179 ( 0.000 -0.887 0.691) 1.124 ======================= Grid point 325 (107/120) ======================= q-point: ( 0.11 0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( -0.912 0.514 5.023) 5.131 0.836 ( 0.061 2.117 -2.651) 3.393 0.862 ( -0.449 2.510 -0.513) 2.601 1.166 ( -3.432 -0.543 -0.716) 3.547 1.442 ( 4.977 6.819 0.897) 8.490 1.596 ( -6.302 -0.353 4.073) 7.512 1.679 ( -5.637 0.894 -2.085) 6.077 1.717 ( -2.727 -0.236 -1.009) 2.917 1.844 ( 4.287 -0.055 3.285) 5.401 1.948 ( 5.217 -1.137 -2.160) 5.760 2.101 ( -1.635 -1.827 6.604) 7.045 2.193 ( 0.135 1.923 -0.949) 2.149 2.253 ( -2.789 0.131 -7.931) 8.408 2.577 ( -3.767 0.950 -0.052) 3.885 3.318 ( 4.490 -0.880 0.876) 4.658 4.577 ( -8.984 -0.497 0.566) 9.016 4.948 ( 9.096 -0.029 -0.135) 9.097 6.143 ( -3.673 -0.734 0.644) 3.801 ======================= Grid point 326 (108/120) ======================= q-point: ( 0.22 0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 2.017 1.085 4.084) 4.683 0.851 ( 1.937 3.145 1.733) 4.080 0.883 ( 3.101 0.915 -4.954) 5.916 1.112 ( -1.899 -0.386 -0.632) 2.038 1.488 ( -5.301 -0.604 3.092) 6.166 1.521 ( 0.628 3.698 -0.572) 3.794 1.571 ( -3.280 3.146 -0.621) 4.587 1.659 ( -2.924 -0.716 -2.287) 3.780 1.913 ( 2.596 -0.440 5.650) 6.234 2.027 ( 2.860 -1.584 -2.934) 4.393 2.067 ( -1.597 -2.693 4.603) 5.567 2.171 ( -3.410 1.396 -4.454) 5.780 2.217 ( 0.326 0.137 -2.030) 2.060 2.483 ( -5.853 0.987 -0.135) 5.937 3.421 ( 6.016 -0.557 0.347) 6.052 4.379 ( -11.468 -0.404 0.398) 11.482 5.141 ( 10.873 -0.137 -0.769) 10.901 6.048 ( -6.046 -0.547 0.376) 6.083 ======================= Grid point 327 (109/120) ======================= q-point: ( 0.33 0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 5.827 1.422 0.771) 6.047 0.920 ( 4.884 1.985 2.142) 5.690 0.976 ( 6.295 0.603 -3.465) 7.211 1.091 ( -0.684 -1.817 -0.084) 1.944 1.357 ( -8.418 0.656 0.132) 8.444 1.450 ( -4.007 0.903 -1.083) 4.248 1.575 ( -0.272 -0.336 1.271) 1.342 1.632 ( 0.118 2.553 -3.335) 4.202 1.933 ( -0.371 -0.305 6.049) 6.068 2.032 ( -3.243 -4.021 -0.020) 5.166 2.065 ( 1.833 -0.245 -2.966) 3.496 2.118 ( -0.947 0.992 -1.347) 1.922 2.233 ( 0.919 -0.198 -0.175) 0.956 2.369 ( -5.598 0.550 -0.363) 5.637 3.549 ( 7.549 -0.015 -0.171) 7.551 4.149 ( -12.349 -0.177 0.076) 12.350 5.353 ( 11.170 -0.349 -0.894) 11.211 5.916 ( -7.786 -0.507 -0.043) 7.803 ======================= Grid point 328 (110/120) ======================= q-point: ( 0.44 0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 315 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 8.523 0.491 -1.558) 8.678 1.009 ( 3.866 0.100 2.338) 4.520 1.045 ( -2.792 -0.944 -0.978) 3.105 1.070 ( -2.460 -1.626 0.283) 2.963 1.256 ( 2.107 2.944 -1.216) 3.819 1.362 ( -5.713 1.723 -1.461) 6.144 1.583 ( 1.586 -3.356 -1.023) 3.850 1.622 ( -1.662 0.087 -2.364) 2.891 1.923 ( 0.068 1.357 2.781) 3.095 1.956 ( -3.460 0.240 -0.193) 3.474 2.102 ( 1.581 -0.413 -0.884) 1.858 2.117 ( -0.040 -0.551 -0.004) 0.553 2.250 ( 1.030 -0.887 -0.003) 1.359 2.285 ( -3.011 -0.526 -0.299) 3.071 3.713 ( 9.731 0.192 -0.399) 9.741 3.918 ( -11.629 0.063 -0.263) 11.632 5.562 ( 10.559 -0.489 -0.740) 10.596 5.752 ( -9.341 -0.523 -0.441) 9.366 ======================= Grid point 333 (111/120) ======================= q-point: ( 0.00 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 0.000 0.200 0.975) 0.996 0.852 ( 0.000 0.037 -3.121) 3.122 0.925 ( 0.000 2.093 1.862) 2.801 1.160 ( 0.000 -1.863 -0.864) 2.054 1.540 ( 0.000 6.141 1.995) 6.457 1.699 ( 0.000 -0.654 4.214) 4.264 1.733 ( 0.000 0.342 3.606) 3.622 1.734 ( 0.000 0.145 2.349) 2.353 1.813 ( 0.000 0.604 -3.534) 3.585 1.857 ( 0.000 0.022 -4.486) 4.486 2.079 ( 0.000 -2.073 7.119) 7.414 2.229 ( 0.000 1.743 -2.047) 2.689 2.285 ( 0.000 -0.287 -8.579) 8.584 2.626 ( 0.000 0.269 -0.155) 0.310 3.257 ( 0.000 -0.502 1.187) 1.289 4.687 ( 0.000 -0.105 0.467) 0.479 4.827 ( 0.000 -0.127 0.574) 0.588 6.165 ( 0.000 -0.519 0.825) 0.975 ======================= Grid point 334 (112/120) ======================= q-point: ( 0.11 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( -0.639 0.325 1.250) 1.441 0.851 ( 0.366 0.015 -2.878) 2.901 0.913 ( -0.921 2.103 1.067) 2.531 1.142 ( -1.904 -1.258 -0.577) 2.354 1.567 ( 1.969 4.737 0.245) 5.136 1.589 ( -5.798 0.029 6.270) 8.540 1.697 ( -4.027 0.535 0.433) 4.085 1.722 ( -3.769 1.038 -4.573) 6.016 1.839 ( 4.514 -0.366 5.174) 6.876 1.938 ( 4.599 -0.067 -3.785) 5.957 2.052 ( -2.573 -2.629 6.538) 7.502 2.228 ( -0.036 1.460 -1.995) 2.473 2.255 ( -2.853 -0.040 -7.552) 8.073 2.589 ( -3.677 0.319 -0.124) 3.693 3.304 ( 4.539 -0.518 0.934) 4.663 4.569 ( -9.060 -0.248 0.632) 9.086 4.947 ( 9.135 -0.012 -0.055) 9.135 6.131 ( -3.484 -0.437 0.708) 3.582 ======================= Grid point 335 (113/120) ======================= q-point: ( 0.22 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 2.739 0.794 0.761) 2.952 0.883 ( 3.019 0.140 -1.722) 3.478 0.912 ( 1.510 1.928 -0.537) 2.507 1.095 ( -2.660 -1.003 -0.163) 2.847 1.478 ( -5.236 -0.386 4.558) 6.953 1.563 ( -4.586 1.327 -3.262) 5.782 1.614 ( -4.470 -0.309 1.117) 4.618 1.698 ( 2.258 5.024 -1.964) 5.848 1.903 ( 1.975 -0.396 6.325) 6.638 1.990 ( -2.912 -4.018 3.353) 5.989 2.011 ( 2.549 -0.650 -2.980) 3.975 2.192 ( -3.109 0.307 -5.857) 6.639 2.231 ( 0.164 1.170 -0.921) 1.498 2.495 ( -5.984 0.301 -0.262) 5.997 3.412 ( 6.487 -0.301 0.412) 6.507 4.373 ( -11.312 -0.215 0.457) 11.323 5.139 ( 10.697 -0.081 -0.619) 10.715 6.039 ( -5.957 -0.333 0.371) 5.977 ======================= Grid point 336 (114/120) ======================= q-point: ( 0.33 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 5.627 1.103 -0.869) 5.800 0.950 ( 3.629 0.772 0.705) 3.776 0.985 ( 5.367 0.541 -1.840) 5.700 1.053 ( -1.570 -1.769 0.092) 2.367 1.375 ( -5.668 1.207 1.620) 6.017 1.466 ( -4.244 0.695 -0.960) 4.406 1.530 ( -3.760 -2.711 -1.581) 4.898 1.720 ( -2.148 4.855 -0.709) 5.356 1.912 ( 0.106 -2.312 3.904) 4.539 1.957 ( -0.310 -2.646 2.487) 3.645 2.059 ( 2.518 -0.105 -2.694) 3.689 2.150 ( -1.078 1.413 -3.078) 3.554 2.231 ( -0.324 0.038 -0.365) 0.490 2.373 ( -6.345 -0.015 -0.553) 6.369 3.549 ( 7.892 0.012 -0.090) 7.892 4.147 ( -12.146 -0.087 0.121) 12.147 5.348 ( 11.006 -0.213 -0.778) 11.035 5.908 ( -7.794 -0.310 -0.057) 7.800 ======================= Grid point 337 (115/120) ======================= q-point: ( 0.44 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 316 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 7.245 0.579 -1.706) 7.466 1.005 ( 1.899 -0.423 1.543) 2.483 1.028 ( -1.816 -0.898 0.269) 2.044 1.036 ( -1.953 -1.438 -0.977) 2.615 1.321 ( 1.996 3.541 -0.619) 4.112 1.396 ( -4.043 1.667 -1.635) 4.669 1.508 ( 2.601 -4.006 -1.161) 4.916 1.616 ( -7.227 -0.606 -1.220) 7.354 1.931 ( 1.270 -0.328 1.482) 1.979 1.950 ( -0.645 -0.504 2.053) 2.210 2.110 ( 2.534 1.051 -1.114) 2.961 2.141 ( -0.564 2.391 -1.235) 2.750 2.226 ( 0.428 -1.569 -0.407) 1.677 2.270 ( -4.138 -0.961 -0.781) 4.320 3.717 ( 9.732 0.127 -0.320) 9.739 3.920 ( -11.450 0.053 -0.207) 11.452 5.554 ( 10.487 -0.299 -0.683) 10.514 5.744 ( -9.345 -0.320 -0.431) 9.361 ======================= Grid point 342 (116/120) ======================= q-point: ( 0.00 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 0.000 0.002 -0.750) 0.750 0.850 ( 0.000 0.001 -2.008) 2.008 0.946 ( 0.000 0.000 1.587) 1.587 1.141 ( 0.000 0.000 -0.792) 0.792 1.602 ( 0.000 0.002 2.117) 2.117 1.694 ( 0.000 0.000 4.546) 4.546 1.733 ( 0.000 0.000 1.230) 1.230 1.737 ( 0.000 0.000 5.580) 5.580 1.822 ( 0.000 0.001 -3.802) 3.802 1.858 ( 0.000 0.000 -5.255) 5.255 2.055 ( 0.000 0.001 6.980) 6.980 2.251 ( 0.000 0.002 -1.969) 1.969 2.277 ( 0.000 -0.000 -8.818) 8.818 2.628 ( 0.000 0.000 -0.118) 0.118 3.252 ( 0.000 0.000 1.191) 1.191 4.686 ( 0.000 0.000 0.480) 0.480 4.826 ( 0.000 0.000 0.573) 0.573 6.160 ( 0.000 0.000 0.862) 0.862 ======================= Grid point 344 (117/120) ======================= q-point: ( 0.11 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( -0.472 0.002 -0.483) 0.676 0.849 ( 0.389 0.001 -1.819) 1.860 0.935 ( -0.917 0.000 0.820) 1.230 1.128 ( -1.532 0.000 -0.504) 1.612 1.584 ( -6.235 0.000 4.755) 7.841 1.619 ( 0.716 0.001 1.388) 1.562 1.700 ( -3.474 0.000 1.201) 3.675 1.741 ( -3.002 0.001 -4.650) 5.535 1.835 ( 4.705 0.000 5.436) 7.189 1.938 ( 4.420 0.000 -4.153) 6.065 2.021 ( -3.400 0.001 6.352) 7.204 2.249 ( -0.233 0.141 -1.810) 1.831 2.249 ( -2.662 -0.138 -7.791) 8.234 2.592 ( -3.650 0.000 -0.126) 3.652 3.299 ( 4.575 0.000 0.951) 4.673 4.567 ( -9.099 0.000 0.653) 9.122 4.947 ( 9.149 0.000 -0.024) 9.149 6.126 ( -3.417 0.000 0.726) 3.494 ======================= Grid point 346 (118/120) ======================= q-point: ( 0.22 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 3.030 0.001 -0.723) 3.115 0.882 ( 3.150 0.001 -1.217) 3.377 0.932 ( 1.328 0.000 -0.485) 1.414 1.083 ( -2.885 0.000 -0.016) 2.885 1.474 ( -5.190 0.000 5.199) 7.346 1.580 ( -4.252 0.000 -4.861) 6.458 1.604 ( -6.403 -0.000 1.079) 6.494 1.766 ( 4.664 0.002 -0.153) 4.667 1.905 ( 2.548 0.001 5.324) 5.902 1.929 ( -6.168 0.000 4.048) 7.378 2.008 ( 2.927 0.000 -3.578) 4.623 2.193 ( -2.629 0.002 -5.448) 6.049 2.245 ( -0.240 0.001 -1.219) 1.243 2.497 ( -6.051 0.001 -0.295) 6.058 3.409 ( 6.662 0.000 0.434) 6.676 4.371 ( -11.259 0.000 0.479) 11.269 5.138 ( 10.630 0.000 -0.562) 10.644 6.036 ( -5.924 0.000 0.367) 5.935 ======================= Grid point 348 (119/120) ======================= q-point: ( 0.33 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 5.643 0.001 -1.585) 5.861 0.954 ( 3.686 0.001 -0.006) 3.686 0.993 ( 4.379 -0.000 -1.118) 4.520 1.033 ( -2.021 0.001 0.179) 2.029 1.392 ( -3.086 0.000 3.220) 4.460 1.475 ( -5.962 0.000 0.394) 5.975 1.495 ( -4.318 -0.000 -4.518) 6.250 1.788 ( -8.556 0.003 1.084) 8.625 1.862 ( 4.613 -0.000 0.209) 4.618 1.937 ( 1.006 0.000 4.405) 4.519 2.060 ( 2.891 0.000 -2.380) 3.745 2.163 ( -0.260 0.001 -2.924) 2.936 2.233 ( -1.263 0.001 -0.762) 1.475 2.372 ( -6.679 0.001 -0.581) 6.704 3.549 ( 8.014 0.000 -0.060) 8.015 4.146 ( -12.072 0.000 0.138) 12.073 5.345 ( 10.943 0.000 -0.734) 10.968 5.904 ( -7.796 0.000 -0.063) 7.797 ======================= Grid point 350 (120/120) ======================= q-point: ( 0.44 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 189 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 6.721 0.000 -1.730) 6.940 1.000 ( 1.078 0.001 1.194) 1.609 1.012 ( -0.462 0.001 0.447) 0.643 1.026 ( -2.729 -0.000 -1.162) 2.966 1.371 ( 1.022 0.000 -0.008) 1.022 1.419 ( -3.542 0.000 -2.589) 4.388 1.449 ( 4.688 0.000 -0.856) 4.766 1.608 ( -9.967 0.001 -0.631) 9.987 1.925 ( 1.969 0.000 0.940) 2.182 1.945 ( -0.241 0.000 2.480) 2.491 2.125 ( 3.814 0.001 -0.999) 3.942 2.185 ( 2.472 0.002 -1.484) 2.884 2.192 ( -2.956 0.001 -0.606) 3.017 2.257 ( -5.083 0.001 -0.892) 5.161 3.718 ( 9.732 0.000 -0.291) 9.737 3.920 ( -11.384 0.000 -0.185) 11.386 5.551 ( 10.460 0.000 -0.662) 10.481 5.740 ( -9.347 0.000 -0.428) 9.357 =================== 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 3/11340 10.0 37.672 24.267 23.564 0.000 0.000 -0.000 3/11340 20.0 12.120 5.675 6.700 0.000 0.000 -0.000 3/11340 30.0 6.866 2.843 3.556 0.000 0.000 -0.000 3/11340 40.0 4.951 1.900 2.439 0.000 0.000 -0.000 3/11340 50.0 3.997 1.439 1.873 0.000 0.000 -0.000 3/11340 60.0 3.422 1.163 1.529 0.000 0.000 -0.000 3/11340 70.0 3.025 0.980 1.295 0.000 0.000 -0.000 3/11340 80.0 2.726 0.847 1.125 0.000 0.000 -0.000 3/11340 90.0 2.487 0.748 0.996 0.000 0.000 -0.000 3/11340 100.0 2.289 0.669 0.894 0.000 0.000 -0.000 3/11340 110.0 2.120 0.606 0.812 0.000 0.000 -0.000 3/11340 120.0 1.975 0.554 0.743 0.000 0.000 -0.000 3/11340 130.0 1.848 0.510 0.686 0.000 0.000 -0.000 3/11340 140.0 1.735 0.473 0.637 0.000 0.000 -0.000 3/11340 150.0 1.636 0.441 0.594 0.000 0.000 -0.000 3/11340 160.0 1.546 0.413 0.557 0.000 0.000 -0.000 3/11340 170.0 1.466 0.388 0.524 0.000 0.000 -0.000 3/11340 180.0 1.393 0.366 0.495 0.000 0.000 -0.000 3/11340 190.0 1.327 0.347 0.469 0.000 0.000 -0.000 3/11340 200.0 1.267 0.329 0.446 0.000 0.000 -0.000 3/11340 210.0 1.212 0.314 0.425 0.000 0.000 -0.000 3/11340 220.0 1.161 0.299 0.405 0.000 0.000 -0.000 3/11340 230.0 1.115 0.286 0.388 0.000 0.000 -0.000 3/11340 240.0 1.071 0.274 0.372 0.000 0.000 -0.000 3/11340 250.0 1.031 0.263 0.357 0.000 0.000 -0.000 3/11340 260.0 0.994 0.253 0.343 0.000 0.000 -0.000 3/11340 270.0 0.960 0.244 0.330 0.000 0.000 -0.000 3/11340 280.0 0.927 0.235 0.319 0.000 0.000 -0.000 3/11340 290.0 0.897 0.227 0.308 0.000 0.000 -0.000 3/11340 300.0 0.868 0.219 0.297 0.000 0.000 -0.000 3/11340 310.0 0.842 0.212 0.288 0.000 0.000 -0.000 3/11340 320.0 0.817 0.205 0.279 0.000 0.000 -0.000 3/11340 330.0 0.793 0.199 0.271 0.000 0.000 -0.000 3/11340 340.0 0.771 0.193 0.263 0.000 0.000 -0.000 3/11340 350.0 0.749 0.188 0.255 0.000 0.000 -0.000 3/11340 360.0 0.729 0.183 0.248 0.000 0.000 -0.000 3/11340 370.0 0.710 0.178 0.241 0.000 0.000 -0.000 3/11340 380.0 0.692 0.173 0.235 0.000 0.000 -0.000 3/11340 390.0 0.675 0.168 0.229 0.000 0.000 -0.000 3/11340 400.0 0.659 0.164 0.223 0.000 0.000 -0.000 3/11340 410.0 0.643 0.160 0.218 0.000 0.000 -0.000 3/11340 420.0 0.628 0.156 0.213 0.000 0.000 -0.000 3/11340 430.0 0.614 0.153 0.208 0.000 0.000 -0.000 3/11340 440.0 0.601 0.149 0.203 0.000 0.000 -0.000 3/11340 450.0 0.588 0.146 0.199 0.000 0.000 -0.000 3/11340 460.0 0.575 0.143 0.194 0.000 0.000 -0.000 3/11340 470.0 0.563 0.140 0.190 0.000 0.000 -0.000 3/11340 480.0 0.552 0.137 0.186 0.000 0.000 -0.000 3/11340 490.0 0.541 0.134 0.182 0.000 0.000 -0.000 3/11340 500.0 0.530 0.131 0.179 0.000 0.000 -0.000 3/11340 510.0 0.520 0.129 0.175 0.000 0.000 -0.000 3/11340 520.0 0.510 0.126 0.172 0.000 0.000 -0.000 3/11340 530.0 0.501 0.124 0.169 0.000 0.000 -0.000 3/11340 540.0 0.492 0.122 0.166 0.000 0.000 -0.000 3/11340 550.0 0.483 0.119 0.163 0.000 0.000 -0.000 3/11340 560.0 0.474 0.117 0.160 0.000 0.000 -0.000 3/11340 570.0 0.466 0.115 0.157 0.000 0.000 -0.000 3/11340 580.0 0.458 0.113 0.154 0.000 0.000 -0.000 3/11340 590.0 0.451 0.111 0.152 0.000 0.000 -0.000 3/11340 600.0 0.443 0.109 0.149 0.000 0.000 -0.000 3/11340 610.0 0.436 0.108 0.147 0.000 0.000 -0.000 3/11340 620.0 0.429 0.106 0.144 0.000 0.000 -0.000 3/11340 630.0 0.423 0.104 0.142 0.000 0.000 -0.000 3/11340 640.0 0.416 0.103 0.140 0.000 0.000 -0.000 3/11340 650.0 0.410 0.101 0.138 0.000 0.000 -0.000 3/11340 660.0 0.404 0.100 0.136 0.000 0.000 -0.000 3/11340 670.0 0.398 0.098 0.133 0.000 0.000 -0.000 3/11340 680.0 0.392 0.097 0.132 0.000 0.000 -0.000 3/11340 690.0 0.386 0.095 0.130 0.000 0.000 -0.000 3/11340 700.0 0.381 0.094 0.128 0.000 0.000 -0.000 3/11340 710.0 0.376 0.093 0.126 0.000 0.000 -0.000 3/11340 720.0 0.370 0.091 0.124 0.000 0.000 -0.000 3/11340 730.0 0.365 0.090 0.123 0.000 0.000 -0.000 3/11340 740.0 0.361 0.089 0.121 0.000 0.000 -0.000 3/11340 750.0 0.356 0.088 0.119 0.000 0.000 -0.000 3/11340 760.0 0.351 0.086 0.118 0.000 0.000 -0.000 3/11340 770.0 0.347 0.085 0.116 0.000 0.000 -0.000 3/11340 780.0 0.342 0.084 0.115 0.000 0.000 -0.000 3/11340 790.0 0.338 0.083 0.113 0.000 0.000 -0.000 3/11340 800.0 0.334 0.082 0.112 0.000 0.000 -0.000 3/11340 810.0 0.330 0.081 0.110 0.000 0.000 -0.000 3/11340 820.0 0.326 0.080 0.109 0.000 0.000 -0.000 3/11340 830.0 0.322 0.079 0.108 0.000 0.000 -0.000 3/11340 840.0 0.318 0.078 0.107 0.000 0.000 -0.000 3/11340 850.0 0.314 0.077 0.105 0.000 0.000 -0.000 3/11340 860.0 0.311 0.076 0.104 0.000 0.000 -0.000 3/11340 870.0 0.307 0.076 0.103 0.000 0.000 -0.000 3/11340 880.0 0.304 0.075 0.102 0.000 0.000 -0.000 3/11340 890.0 0.300 0.074 0.101 0.000 0.000 -0.000 3/11340 900.0 0.297 0.073 0.099 0.000 0.000 -0.000 3/11340 910.0 0.294 0.072 0.098 0.000 0.000 -0.000 3/11340 920.0 0.291 0.071 0.097 0.000 0.000 -0.000 3/11340 930.0 0.288 0.071 0.096 0.000 0.000 -0.000 3/11340 940.0 0.285 0.070 0.095 0.000 0.000 -0.000 3/11340 950.0 0.282 0.069 0.094 0.000 0.000 -0.000 3/11340 960.0 0.279 0.068 0.093 0.000 0.000 -0.000 3/11340 970.0 0.276 0.068 0.092 0.000 0.000 -0.000 3/11340 980.0 0.273 0.067 0.091 0.000 0.000 -0.000 3/11340 990.0 0.270 0.066 0.090 0.000 0.000 -0.000 3/11340 1000.0 0.268 0.066 0.090 0.000 0.000 -0.000 3/11340 Thermal conductivity related properties were written into "kappa-m9107.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:10:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|