----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:20:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 384 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.486171473428686 0.000000000000000 0.000000000000000 b -1.743085736714343 3.019113057937869 0.000000000000000 c 0.000000000000000 0.000000000000000 13.485858889999999 Atomic positions (fractional): *1 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 2 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 *3 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 4 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 *5 O 0.66666666666667 0.33333333333333 0.58247053955757 15.999 6 O 0.66666666666667 0.33333333333333 0.91752946044243 15.999 7 O 0.33333333333333 0.66666666666667 0.41752946044243 15.999 8 O 0.33333333333333 0.66666666666667 0.08247053955757 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.486171473428686 0.000000000000000 0.000000000000000 b -1.743085736714343 3.019113057937869 0.000000000000000 c 0.000000000000000 0.000000000000000 13.485858889999999 Atomic positions (fractional): *1 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 > 1 2 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 > 2 *3 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 3 4 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 4 *5 O 0.66666666666667 0.33333333333333 0.58247053955757 15.999 > 5 6 O 0.66666666666667 0.33333333333333 0.91752946044243 15.999 > 6 7 O 0.33333333333333 0.66666666666667 0.41752946044243 15.999 > 7 8 O 0.33333333333333 0.66666666666667 0.08247053955757 15.999 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.944685893714745 0.000000000000000 0.000000000000000 b -6.972342946857372 12.076452231751476 0.000000000000000 c 0.000000000000000 0.000000000000000 13.485858889999999 Atomic positions (fractional): *1 Cs 0.16666666666667 0.08333333333333 0.25000000000000 132.905 > 1 2 Cs 0.41666666666667 0.08333333333333 0.25000000000000 132.905 > 1 3 Cs 0.66666666666667 0.08333333333333 0.25000000000000 132.905 > 1 4 Cs 0.91666666666667 0.08333333333333 0.25000000000000 132.905 > 1 5 Cs 0.16666666666667 0.33333333333333 0.25000000000000 132.905 > 1 6 Cs 0.41666666666667 0.33333333333333 0.25000000000000 132.905 > 1 7 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 > 1 8 Cs 0.91666666666667 0.33333333333333 0.25000000000000 132.905 > 1 9 Cs 0.16666666666667 0.58333333333333 0.25000000000000 132.905 > 1 10 Cs 0.41666666666667 0.58333333333333 0.25000000000000 132.905 > 1 11 Cs 0.66666666666667 0.58333333333333 0.25000000000000 132.905 > 1 12 Cs 0.91666666666667 0.58333333333333 0.25000000000000 132.905 > 1 13 Cs 0.16666666666667 0.83333333333333 0.25000000000000 132.905 > 1 14 Cs 0.41666666666667 0.83333333333333 0.25000000000000 132.905 > 1 15 Cs 0.66666666666667 0.83333333333333 0.25000000000000 132.905 > 1 16 Cs 0.91666666666667 0.83333333333333 0.25000000000000 132.905 > 1 17 Cs 0.08333333333333 0.16666666666667 0.75000000000000 132.905 > 2 18 Cs 0.33333333333333 0.16666666666667 0.75000000000000 132.905 > 2 19 Cs 0.58333333333333 0.16666666666667 0.75000000000000 132.905 > 2 20 Cs 0.83333333333333 0.16666666666667 0.75000000000000 132.905 > 2 21 Cs 0.08333333333333 0.41666666666667 0.75000000000000 132.905 > 2 22 Cs 0.33333333333333 0.41666666666667 0.75000000000000 132.905 > 2 23 Cs 0.58333333333333 0.41666666666667 0.75000000000000 132.905 > 2 24 Cs 0.83333333333333 0.41666666666667 0.75000000000000 132.905 > 2 25 Cs 0.08333333333333 0.66666666666667 0.75000000000000 132.905 > 2 26 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 > 2 27 Cs 0.58333333333333 0.66666666666667 0.75000000000000 132.905 > 2 28 Cs 0.83333333333333 0.66666666666667 0.75000000000000 132.905 > 2 29 Cs 0.08333333333333 0.91666666666667 0.75000000000000 132.905 > 2 30 Cs 0.33333333333333 0.91666666666667 0.75000000000000 132.905 > 2 31 Cs 0.58333333333333 0.91666666666667 0.75000000000000 132.905 > 2 32 Cs 0.83333333333333 0.91666666666667 0.75000000000000 132.905 > 2 *33 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 3 34 Ho 0.25000000000000 0.00000000000000 0.00000000000000 164.930 > 3 35 Ho 0.50000000000000 0.00000000000000 0.00000000000000 164.930 > 3 36 Ho 0.75000000000000 0.00000000000000 0.00000000000000 164.930 > 3 37 Ho 0.00000000000000 0.25000000000000 0.00000000000000 164.930 > 3 38 Ho 0.25000000000000 0.25000000000000 0.00000000000000 164.930 > 3 39 Ho 0.50000000000000 0.25000000000000 0.00000000000000 164.930 > 3 40 Ho 0.75000000000000 0.25000000000000 0.00000000000000 164.930 > 3 41 Ho 0.00000000000000 0.50000000000000 0.00000000000000 164.930 > 3 42 Ho 0.25000000000000 0.50000000000000 0.00000000000000 164.930 > 3 43 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 > 3 44 Ho 0.75000000000000 0.50000000000000 0.00000000000000 164.930 > 3 45 Ho 0.00000000000000 0.75000000000000 0.00000000000000 164.930 > 3 46 Ho 0.25000000000000 0.75000000000000 0.00000000000000 164.930 > 3 47 Ho 0.50000000000000 0.75000000000000 0.00000000000000 164.930 > 3 48 Ho 0.75000000000000 0.75000000000000 0.00000000000000 164.930 > 3 49 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 4 50 Ho 0.25000000000000 0.00000000000000 0.50000000000000 164.930 > 4 51 Ho 0.50000000000000 0.00000000000000 0.50000000000000 164.930 > 4 52 Ho 0.75000000000000 0.00000000000000 0.50000000000000 164.930 > 4 53 Ho 0.00000000000000 0.25000000000000 0.50000000000000 164.930 > 4 54 Ho 0.25000000000000 0.25000000000000 0.50000000000000 164.930 > 4 55 Ho 0.50000000000000 0.25000000000000 0.50000000000000 164.930 > 4 56 Ho 0.75000000000000 0.25000000000000 0.50000000000000 164.930 > 4 57 Ho 0.00000000000000 0.50000000000000 0.50000000000000 164.930 > 4 58 Ho 0.25000000000000 0.50000000000000 0.50000000000000 164.930 > 4 59 Ho 0.50000000000000 0.50000000000000 0.50000000000000 164.930 > 4 60 Ho 0.75000000000000 0.50000000000000 0.50000000000000 164.930 > 4 61 Ho 0.00000000000000 0.75000000000000 0.50000000000000 164.930 > 4 62 Ho 0.25000000000000 0.75000000000000 0.50000000000000 164.930 > 4 63 Ho 0.50000000000000 0.75000000000000 0.50000000000000 164.930 > 4 64 Ho 0.75000000000000 0.75000000000000 0.50000000000000 164.930 > 4 *65 O 0.16666666666667 0.08333333333333 0.58247053955757 15.999 > 5 66 O 0.41666666666667 0.08333333333333 0.58247053955757 15.999 > 5 67 O 0.66666666666667 0.08333333333333 0.58247053955757 15.999 > 5 68 O 0.91666666666667 0.08333333333333 0.58247053955757 15.999 > 5 69 O 0.16666666666667 0.33333333333333 0.58247053955757 15.999 > 5 70 O 0.41666666666667 0.33333333333333 0.58247053955757 15.999 > 5 71 O 0.66666666666667 0.33333333333333 0.58247053955757 15.999 > 5 72 O 0.91666666666667 0.33333333333333 0.58247053955757 15.999 > 5 73 O 0.16666666666667 0.58333333333333 0.58247053955757 15.999 > 5 74 O 0.41666666666667 0.58333333333333 0.58247053955757 15.999 > 5 75 O 0.66666666666667 0.58333333333333 0.58247053955757 15.999 > 5 76 O 0.91666666666667 0.58333333333333 0.58247053955757 15.999 > 5 77 O 0.16666666666667 0.83333333333333 0.58247053955757 15.999 > 5 78 O 0.41666666666667 0.83333333333333 0.58247053955757 15.999 > 5 79 O 0.66666666666667 0.83333333333333 0.58247053955757 15.999 > 5 80 O 0.91666666666667 0.83333333333333 0.58247053955757 15.999 > 5 81 O 0.16666666666667 0.08333333333333 0.91752946044243 15.999 > 6 82 O 0.41666666666667 0.08333333333333 0.91752946044243 15.999 > 6 83 O 0.66666666666667 0.08333333333333 0.91752946044243 15.999 > 6 84 O 0.91666666666667 0.08333333333333 0.91752946044243 15.999 > 6 85 O 0.16666666666667 0.33333333333333 0.91752946044243 15.999 > 6 86 O 0.41666666666667 0.33333333333333 0.91752946044243 15.999 > 6 87 O 0.66666666666667 0.33333333333333 0.91752946044243 15.999 > 6 88 O 0.91666666666667 0.33333333333333 0.91752946044243 15.999 > 6 89 O 0.16666666666667 0.58333333333333 0.91752946044243 15.999 > 6 90 O 0.41666666666667 0.58333333333333 0.91752946044243 15.999 > 6 91 O 0.66666666666667 0.58333333333333 0.91752946044243 15.999 > 6 92 O 0.91666666666667 0.58333333333333 0.91752946044243 15.999 > 6 93 O 0.16666666666667 0.83333333333333 0.91752946044243 15.999 > 6 94 O 0.41666666666667 0.83333333333333 0.91752946044243 15.999 > 6 95 O 0.66666666666667 0.83333333333333 0.91752946044243 15.999 > 6 96 O 0.91666666666667 0.83333333333333 0.91752946044243 15.999 > 6 97 O 0.08333333333333 0.16666666666667 0.41752946044243 15.999 > 7 98 O 0.33333333333333 0.16666666666667 0.41752946044243 15.999 > 7 99 O 0.58333333333333 0.16666666666667 0.41752946044243 15.999 > 7 100 O 0.83333333333333 0.16666666666667 0.41752946044243 15.999 > 7 101 O 0.08333333333333 0.41666666666667 0.41752946044243 15.999 > 7 102 O 0.33333333333333 0.41666666666667 0.41752946044243 15.999 > 7 103 O 0.58333333333333 0.41666666666667 0.41752946044243 15.999 > 7 104 O 0.83333333333333 0.41666666666667 0.41752946044243 15.999 > 7 105 O 0.08333333333333 0.66666666666667 0.41752946044243 15.999 > 7 106 O 0.33333333333333 0.66666666666667 0.41752946044243 15.999 > 7 107 O 0.58333333333333 0.66666666666667 0.41752946044243 15.999 > 7 108 O 0.83333333333333 0.66666666666667 0.41752946044243 15.999 > 7 109 O 0.08333333333333 0.91666666666667 0.41752946044243 15.999 > 7 110 O 0.33333333333333 0.91666666666667 0.41752946044243 15.999 > 7 111 O 0.58333333333333 0.91666666666667 0.41752946044243 15.999 > 7 112 O 0.83333333333333 0.91666666666667 0.41752946044243 15.999 > 7 113 O 0.08333333333333 0.16666666666667 0.08247053955757 15.999 > 8 114 O 0.33333333333333 0.16666666666667 0.08247053955757 15.999 > 8 115 O 0.58333333333333 0.16666666666667 0.08247053955757 15.999 > 8 116 O 0.83333333333333 0.16666666666667 0.08247053955757 15.999 > 8 117 O 0.08333333333333 0.41666666666667 0.08247053955757 15.999 > 8 118 O 0.33333333333333 0.41666666666667 0.08247053955757 15.999 > 8 119 O 0.58333333333333 0.41666666666667 0.08247053955757 15.999 > 8 120 O 0.83333333333333 0.41666666666667 0.08247053955757 15.999 > 8 121 O 0.08333333333333 0.66666666666667 0.08247053955757 15.999 > 8 122 O 0.33333333333333 0.66666666666667 0.08247053955757 15.999 > 8 123 O 0.58333333333333 0.66666666666667 0.08247053955757 15.999 > 8 124 O 0.83333333333333 0.66666666666667 0.08247053955757 15.999 > 8 125 O 0.08333333333333 0.91666666666667 0.08247053955757 15.999 > 8 126 O 0.33333333333333 0.91666666666667 0.08247053955757 15.999 > 8 127 O 0.58333333333333 0.91666666666667 0.08247053955757 15.999 > 8 128 O 0.83333333333333 0.91666666666667 0.08247053955757 15.999 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2966572 -0.0000000 0.0000000 0.0000000 4.2966572 0.0000000 0.0000000 0.0000000 4.1950185 -------------------------- Born effective charges -------------------------- 1 Cs 1.1045273 -0.0000000 0.0000000 -0.0000000 1.1045273 0.0000000 0.0000000 0.0000000 2.0019060 2 Cs 1.1045273 -0.0000000 0.0000000 -0.0000000 1.1045273 0.0000000 0.0000000 0.0000000 2.0019060 3 Ho 4.2347263 -0.0000000 0.0000000 -0.0000000 4.2347263 0.0000000 0.0000000 0.0000000 2.9139426 4 Ho 4.2347263 -0.0000000 0.0000000 -0.0000000 4.2347263 0.0000000 0.0000000 0.0000000 2.9139426 5 O -2.6696268 0.0000000 0.0000000 0.0000000 -2.6696268 0.0000000 0.0000000 0.0000000 -2.4579243 6 O -2.6696268 0.0000000 0.0000000 0.0000000 -2.6696268 0.0000000 0.0000000 0.0000000 -2.4579243 7 O -2.6696268 0.0000000 0.0000000 0.0000000 -2.6696268 0.0000000 0.0000000 0.0000000 -2.4579243 8 O -2.6696268 0.0000000 0.0000000 0.0000000 -2.6696268 0.0000000 0.0000000 0.0000000 -2.4579243 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 259 Number of blocks in projector: 184 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 80 / 80 - Time: 0.191 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.201 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 259 Number of blocks in projector: 184 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), 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 2026-01-08 23:20:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:20:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.486171473428686 0.000000000000000 0.000000000000000 b -1.743085736714343 3.019113057937869 0.000000000000000 c 0.000000000000000 0.000000000000000 13.485858889999999 Atomic positions (fractional): 1 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 2 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 3 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 4 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 5 O 0.66666666666667 0.33333333333333 0.58247053955757 15.999 6 O 0.66666666666667 0.33333333333333 0.91752946044243 15.999 7 O 0.33333333333333 0.66666666666667 0.41752946044243 15.999 8 O 0.33333333333333 0.66666666666667 0.08247053955757 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.944685893714745 0.000000000000000 0.000000000000000 b -6.972342946857372 12.076452231751476 0.000000000000000 c 0.000000000000000 0.000000000000000 13.485858889999999 Atomic positions (fractional): 1 Cs 0.16666666666667 0.08333333333333 0.25000000000000 132.905 > 1 2 Cs 0.41666666666667 0.08333333333333 0.25000000000000 132.905 > 1 3 Cs 0.66666666666667 0.08333333333333 0.25000000000000 132.905 > 1 4 Cs 0.91666666666667 0.08333333333333 0.25000000000000 132.905 > 1 5 Cs 0.16666666666667 0.33333333333333 0.25000000000000 132.905 > 1 6 Cs 0.41666666666667 0.33333333333333 0.25000000000000 132.905 > 1 7 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 > 1 8 Cs 0.91666666666667 0.33333333333333 0.25000000000000 132.905 > 1 9 Cs 0.16666666666667 0.58333333333333 0.25000000000000 132.905 > 1 10 Cs 0.41666666666667 0.58333333333333 0.25000000000000 132.905 > 1 11 Cs 0.66666666666667 0.58333333333333 0.25000000000000 132.905 > 1 12 Cs 0.91666666666667 0.58333333333333 0.25000000000000 132.905 > 1 13 Cs 0.16666666666667 0.83333333333333 0.25000000000000 132.905 > 1 14 Cs 0.41666666666667 0.83333333333333 0.25000000000000 132.905 > 1 15 Cs 0.66666666666667 0.83333333333333 0.25000000000000 132.905 > 1 16 Cs 0.91666666666667 0.83333333333333 0.25000000000000 132.905 > 1 17 Cs 0.08333333333333 0.16666666666667 0.75000000000000 132.905 > 17 18 Cs 0.33333333333333 0.16666666666667 0.75000000000000 132.905 > 17 19 Cs 0.58333333333333 0.16666666666667 0.75000000000000 132.905 > 17 20 Cs 0.83333333333333 0.16666666666667 0.75000000000000 132.905 > 17 21 Cs 0.08333333333333 0.41666666666667 0.75000000000000 132.905 > 17 22 Cs 0.33333333333333 0.41666666666667 0.75000000000000 132.905 > 17 23 Cs 0.58333333333333 0.41666666666667 0.75000000000000 132.905 > 17 24 Cs 0.83333333333333 0.41666666666667 0.75000000000000 132.905 > 17 25 Cs 0.08333333333333 0.66666666666667 0.75000000000000 132.905 > 17 26 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 > 17 27 Cs 0.58333333333333 0.66666666666667 0.75000000000000 132.905 > 17 28 Cs 0.83333333333333 0.66666666666667 0.75000000000000 132.905 > 17 29 Cs 0.08333333333333 0.91666666666667 0.75000000000000 132.905 > 17 30 Cs 0.33333333333333 0.91666666666667 0.75000000000000 132.905 > 17 31 Cs 0.58333333333333 0.91666666666667 0.75000000000000 132.905 > 17 32 Cs 0.83333333333333 0.91666666666667 0.75000000000000 132.905 > 17 33 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 33 34 Ho 0.25000000000000 0.00000000000000 0.00000000000000 164.930 > 33 35 Ho 0.50000000000000 0.00000000000000 0.00000000000000 164.930 > 33 36 Ho 0.75000000000000 0.00000000000000 0.00000000000000 164.930 > 33 37 Ho 0.00000000000000 0.25000000000000 0.00000000000000 164.930 > 33 38 Ho 0.25000000000000 0.25000000000000 0.00000000000000 164.930 > 33 39 Ho 0.50000000000000 0.25000000000000 0.00000000000000 164.930 > 33 40 Ho 0.75000000000000 0.25000000000000 0.00000000000000 164.930 > 33 41 Ho 0.00000000000000 0.50000000000000 0.00000000000000 164.930 > 33 42 Ho 0.25000000000000 0.50000000000000 0.00000000000000 164.930 > 33 43 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 > 33 44 Ho 0.75000000000000 0.50000000000000 0.00000000000000 164.930 > 33 45 Ho 0.00000000000000 0.75000000000000 0.00000000000000 164.930 > 33 46 Ho 0.25000000000000 0.75000000000000 0.00000000000000 164.930 > 33 47 Ho 0.50000000000000 0.75000000000000 0.00000000000000 164.930 > 33 48 Ho 0.75000000000000 0.75000000000000 0.00000000000000 164.930 > 33 49 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 49 50 Ho 0.25000000000000 0.00000000000000 0.50000000000000 164.930 > 49 51 Ho 0.50000000000000 0.00000000000000 0.50000000000000 164.930 > 49 52 Ho 0.75000000000000 0.00000000000000 0.50000000000000 164.930 > 49 53 Ho 0.00000000000000 0.25000000000000 0.50000000000000 164.930 > 49 54 Ho 0.25000000000000 0.25000000000000 0.50000000000000 164.930 > 49 55 Ho 0.50000000000000 0.25000000000000 0.50000000000000 164.930 > 49 56 Ho 0.75000000000000 0.25000000000000 0.50000000000000 164.930 > 49 57 Ho 0.00000000000000 0.50000000000000 0.50000000000000 164.930 > 49 58 Ho 0.25000000000000 0.50000000000000 0.50000000000000 164.930 > 49 59 Ho 0.50000000000000 0.50000000000000 0.50000000000000 164.930 > 49 60 Ho 0.75000000000000 0.50000000000000 0.50000000000000 164.930 > 49 61 Ho 0.00000000000000 0.75000000000000 0.50000000000000 164.930 > 49 62 Ho 0.25000000000000 0.75000000000000 0.50000000000000 164.930 > 49 63 Ho 0.50000000000000 0.75000000000000 0.50000000000000 164.930 > 49 64 Ho 0.75000000000000 0.75000000000000 0.50000000000000 164.930 > 49 65 O 0.16666666666667 0.08333333333333 0.58247053955757 15.999 > 65 66 O 0.41666666666667 0.08333333333333 0.58247053955757 15.999 > 65 67 O 0.66666666666667 0.08333333333333 0.58247053955757 15.999 > 65 68 O 0.91666666666667 0.08333333333333 0.58247053955757 15.999 > 65 69 O 0.16666666666667 0.33333333333333 0.58247053955757 15.999 > 65 70 O 0.41666666666667 0.33333333333333 0.58247053955757 15.999 > 65 71 O 0.66666666666667 0.33333333333333 0.58247053955757 15.999 > 65 72 O 0.91666666666667 0.33333333333333 0.58247053955757 15.999 > 65 73 O 0.16666666666667 0.58333333333333 0.58247053955757 15.999 > 65 74 O 0.41666666666667 0.58333333333333 0.58247053955757 15.999 > 65 75 O 0.66666666666667 0.58333333333333 0.58247053955757 15.999 > 65 76 O 0.91666666666667 0.58333333333333 0.58247053955757 15.999 > 65 77 O 0.16666666666667 0.83333333333333 0.58247053955757 15.999 > 65 78 O 0.41666666666667 0.83333333333333 0.58247053955757 15.999 > 65 79 O 0.66666666666667 0.83333333333333 0.58247053955757 15.999 > 65 80 O 0.91666666666667 0.83333333333333 0.58247053955757 15.999 > 65 81 O 0.16666666666667 0.08333333333333 0.91752946044243 15.999 > 81 82 O 0.41666666666667 0.08333333333333 0.91752946044243 15.999 > 81 83 O 0.66666666666667 0.08333333333333 0.91752946044243 15.999 > 81 84 O 0.91666666666667 0.08333333333333 0.91752946044243 15.999 > 81 85 O 0.16666666666667 0.33333333333333 0.91752946044243 15.999 > 81 86 O 0.41666666666667 0.33333333333333 0.91752946044243 15.999 > 81 87 O 0.66666666666667 0.33333333333333 0.91752946044243 15.999 > 81 88 O 0.91666666666667 0.33333333333333 0.91752946044243 15.999 > 81 89 O 0.16666666666667 0.58333333333333 0.91752946044243 15.999 > 81 90 O 0.41666666666667 0.58333333333333 0.91752946044243 15.999 > 81 91 O 0.66666666666667 0.58333333333333 0.91752946044243 15.999 > 81 92 O 0.91666666666667 0.58333333333333 0.91752946044243 15.999 > 81 93 O 0.16666666666667 0.83333333333333 0.91752946044243 15.999 > 81 94 O 0.41666666666667 0.83333333333333 0.91752946044243 15.999 > 81 95 O 0.66666666666667 0.83333333333333 0.91752946044243 15.999 > 81 96 O 0.91666666666667 0.83333333333333 0.91752946044243 15.999 > 81 97 O 0.08333333333333 0.16666666666667 0.41752946044243 15.999 > 97 98 O 0.33333333333333 0.16666666666667 0.41752946044243 15.999 > 97 99 O 0.58333333333333 0.16666666666667 0.41752946044243 15.999 > 97 100 O 0.83333333333333 0.16666666666667 0.41752946044243 15.999 > 97 101 O 0.08333333333333 0.41666666666667 0.41752946044243 15.999 > 97 102 O 0.33333333333333 0.41666666666667 0.41752946044243 15.999 > 97 103 O 0.58333333333333 0.41666666666667 0.41752946044243 15.999 > 97 104 O 0.83333333333333 0.41666666666667 0.41752946044243 15.999 > 97 105 O 0.08333333333333 0.66666666666667 0.41752946044243 15.999 > 97 106 O 0.33333333333333 0.66666666666667 0.41752946044243 15.999 > 97 107 O 0.58333333333333 0.66666666666667 0.41752946044243 15.999 > 97 108 O 0.83333333333333 0.66666666666667 0.41752946044243 15.999 > 97 109 O 0.08333333333333 0.91666666666667 0.41752946044243 15.999 > 97 110 O 0.33333333333333 0.91666666666667 0.41752946044243 15.999 > 97 111 O 0.58333333333333 0.91666666666667 0.41752946044243 15.999 > 97 112 O 0.83333333333333 0.91666666666667 0.41752946044243 15.999 > 97 113 O 0.08333333333333 0.16666666666667 0.08247053955757 15.999 > 113 114 O 0.33333333333333 0.16666666666667 0.08247053955757 15.999 > 113 115 O 0.58333333333333 0.16666666666667 0.08247053955757 15.999 > 113 116 O 0.83333333333333 0.16666666666667 0.08247053955757 15.999 > 113 117 O 0.08333333333333 0.41666666666667 0.08247053955757 15.999 > 113 118 O 0.33333333333333 0.41666666666667 0.08247053955757 15.999 > 113 119 O 0.58333333333333 0.41666666666667 0.08247053955757 15.999 > 113 120 O 0.83333333333333 0.41666666666667 0.08247053955757 15.999 > 113 121 O 0.08333333333333 0.66666666666667 0.08247053955757 15.999 > 113 122 O 0.33333333333333 0.66666666666667 0.08247053955757 15.999 > 113 123 O 0.58333333333333 0.66666666666667 0.08247053955757 15.999 > 113 124 O 0.83333333333333 0.66666666666667 0.08247053955757 15.999 > 113 125 O 0.08333333333333 0.91666666666667 0.08247053955757 15.999 > 113 126 O 0.33333333333333 0.91666666666667 0.08247053955757 15.999 > 113 127 O 0.58333333333333 0.91666666666667 0.08247053955757 15.999 > 113 128 O 0.83333333333333 0.91666666666667 0.08247053955757 15.999 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2966572 -0.0000000 0.0000000 0.0000000 4.2966572 0.0000000 0.0000000 0.0000000 4.1950185 -------------------------- Born effective charges -------------------------- 1 Cs 1.1045273 -0.0000000 0.0000000 -0.0000000 1.1045273 0.0000000 0.0000000 0.0000000 2.0019060 2 Cs 1.1045273 -0.0000000 0.0000000 -0.0000000 1.1045273 0.0000000 0.0000000 0.0000000 2.0019060 3 Ho 4.2347263 -0.0000000 0.0000000 -0.0000000 4.2347263 0.0000000 0.0000000 0.0000000 2.9139426 4 Ho 4.2347263 -0.0000000 0.0000000 -0.0000000 4.2347263 0.0000000 0.0000000 0.0000000 2.9139426 5 O -2.6696268 0.0000000 0.0000000 0.0000000 -2.6696268 0.0000000 0.0000000 0.0000000 -2.4579243 6 O -2.6696268 0.0000000 0.0000000 0.0000000 -2.6696268 0.0000000 0.0000000 0.0000000 -2.4579243 7 O -2.6696268 0.0000000 0.0000000 0.0000000 -2.6696268 0.0000000 0.0000000 0.0000000 -2.4579243 8 O -2.6696268 0.0000000 0.0000000 0.0000000 -2.6696268 0.0000000 0.0000000 0.0000000 -2.4579243 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000007 (xyx) 0.00000007 (xyx) 0.00000007 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:20:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:20:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.486171473428686 0.000000000000000 0.000000000000000 b -1.743085736714343 3.019113057937869 0.000000000000000 c 0.000000000000000 0.000000000000000 13.485858889999999 Atomic positions (fractional): 1 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 2 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 3 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 4 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 5 O 0.66666666666667 0.33333333333333 0.58247053955757 15.999 6 O 0.66666666666667 0.33333333333333 0.91752946044243 15.999 7 O 0.33333333333333 0.66666666666667 0.41752946044243 15.999 8 O 0.33333333333333 0.66666666666667 0.08247053955757 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.944685893714745 0.000000000000000 0.000000000000000 b -6.972342946857372 12.076452231751476 0.000000000000000 c 0.000000000000000 0.000000000000000 13.485858889999999 Atomic positions (fractional): 1 Cs 0.16666666666667 0.08333333333333 0.25000000000000 132.905 > 1 2 Cs 0.41666666666667 0.08333333333333 0.25000000000000 132.905 > 1 3 Cs 0.66666666666667 0.08333333333333 0.25000000000000 132.905 > 1 4 Cs 0.91666666666667 0.08333333333333 0.25000000000000 132.905 > 1 5 Cs 0.16666666666667 0.33333333333333 0.25000000000000 132.905 > 1 6 Cs 0.41666666666667 0.33333333333333 0.25000000000000 132.905 > 1 7 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 > 1 8 Cs 0.91666666666667 0.33333333333333 0.25000000000000 132.905 > 1 9 Cs 0.16666666666667 0.58333333333333 0.25000000000000 132.905 > 1 10 Cs 0.41666666666667 0.58333333333333 0.25000000000000 132.905 > 1 11 Cs 0.66666666666667 0.58333333333333 0.25000000000000 132.905 > 1 12 Cs 0.91666666666667 0.58333333333333 0.25000000000000 132.905 > 1 13 Cs 0.16666666666667 0.83333333333333 0.25000000000000 132.905 > 1 14 Cs 0.41666666666667 0.83333333333333 0.25000000000000 132.905 > 1 15 Cs 0.66666666666667 0.83333333333333 0.25000000000000 132.905 > 1 16 Cs 0.91666666666667 0.83333333333333 0.25000000000000 132.905 > 1 17 Cs 0.08333333333333 0.16666666666667 0.75000000000000 132.905 > 17 18 Cs 0.33333333333333 0.16666666666667 0.75000000000000 132.905 > 17 19 Cs 0.58333333333333 0.16666666666667 0.75000000000000 132.905 > 17 20 Cs 0.83333333333333 0.16666666666667 0.75000000000000 132.905 > 17 21 Cs 0.08333333333333 0.41666666666667 0.75000000000000 132.905 > 17 22 Cs 0.33333333333333 0.41666666666667 0.75000000000000 132.905 > 17 23 Cs 0.58333333333333 0.41666666666667 0.75000000000000 132.905 > 17 24 Cs 0.83333333333333 0.41666666666667 0.75000000000000 132.905 > 17 25 Cs 0.08333333333333 0.66666666666667 0.75000000000000 132.905 > 17 26 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 > 17 27 Cs 0.58333333333333 0.66666666666667 0.75000000000000 132.905 > 17 28 Cs 0.83333333333333 0.66666666666667 0.75000000000000 132.905 > 17 29 Cs 0.08333333333333 0.91666666666667 0.75000000000000 132.905 > 17 30 Cs 0.33333333333333 0.91666666666667 0.75000000000000 132.905 > 17 31 Cs 0.58333333333333 0.91666666666667 0.75000000000000 132.905 > 17 32 Cs 0.83333333333333 0.91666666666667 0.75000000000000 132.905 > 17 33 Ho 0.00000000000000 0.00000000000000 0.00000000000000 164.930 > 33 34 Ho 0.25000000000000 0.00000000000000 0.00000000000000 164.930 > 33 35 Ho 0.50000000000000 0.00000000000000 0.00000000000000 164.930 > 33 36 Ho 0.75000000000000 0.00000000000000 0.00000000000000 164.930 > 33 37 Ho 0.00000000000000 0.25000000000000 0.00000000000000 164.930 > 33 38 Ho 0.25000000000000 0.25000000000000 0.00000000000000 164.930 > 33 39 Ho 0.50000000000000 0.25000000000000 0.00000000000000 164.930 > 33 40 Ho 0.75000000000000 0.25000000000000 0.00000000000000 164.930 > 33 41 Ho 0.00000000000000 0.50000000000000 0.00000000000000 164.930 > 33 42 Ho 0.25000000000000 0.50000000000000 0.00000000000000 164.930 > 33 43 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 > 33 44 Ho 0.75000000000000 0.50000000000000 0.00000000000000 164.930 > 33 45 Ho 0.00000000000000 0.75000000000000 0.00000000000000 164.930 > 33 46 Ho 0.25000000000000 0.75000000000000 0.00000000000000 164.930 > 33 47 Ho 0.50000000000000 0.75000000000000 0.00000000000000 164.930 > 33 48 Ho 0.75000000000000 0.75000000000000 0.00000000000000 164.930 > 33 49 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 49 50 Ho 0.25000000000000 0.00000000000000 0.50000000000000 164.930 > 49 51 Ho 0.50000000000000 0.00000000000000 0.50000000000000 164.930 > 49 52 Ho 0.75000000000000 0.00000000000000 0.50000000000000 164.930 > 49 53 Ho 0.00000000000000 0.25000000000000 0.50000000000000 164.930 > 49 54 Ho 0.25000000000000 0.25000000000000 0.50000000000000 164.930 > 49 55 Ho 0.50000000000000 0.25000000000000 0.50000000000000 164.930 > 49 56 Ho 0.75000000000000 0.25000000000000 0.50000000000000 164.930 > 49 57 Ho 0.00000000000000 0.50000000000000 0.50000000000000 164.930 > 49 58 Ho 0.25000000000000 0.50000000000000 0.50000000000000 164.930 > 49 59 Ho 0.50000000000000 0.50000000000000 0.50000000000000 164.930 > 49 60 Ho 0.75000000000000 0.50000000000000 0.50000000000000 164.930 > 49 61 Ho 0.00000000000000 0.75000000000000 0.50000000000000 164.930 > 49 62 Ho 0.25000000000000 0.75000000000000 0.50000000000000 164.930 > 49 63 Ho 0.50000000000000 0.75000000000000 0.50000000000000 164.930 > 49 64 Ho 0.75000000000000 0.75000000000000 0.50000000000000 164.930 > 49 65 O 0.16666666666667 0.08333333333333 0.58247053955757 15.999 > 65 66 O 0.41666666666667 0.08333333333333 0.58247053955757 15.999 > 65 67 O 0.66666666666667 0.08333333333333 0.58247053955757 15.999 > 65 68 O 0.91666666666667 0.08333333333333 0.58247053955757 15.999 > 65 69 O 0.16666666666667 0.33333333333333 0.58247053955757 15.999 > 65 70 O 0.41666666666667 0.33333333333333 0.58247053955757 15.999 > 65 71 O 0.66666666666667 0.33333333333333 0.58247053955757 15.999 > 65 72 O 0.91666666666667 0.33333333333333 0.58247053955757 15.999 > 65 73 O 0.16666666666667 0.58333333333333 0.58247053955757 15.999 > 65 74 O 0.41666666666667 0.58333333333333 0.58247053955757 15.999 > 65 75 O 0.66666666666667 0.58333333333333 0.58247053955757 15.999 > 65 76 O 0.91666666666667 0.58333333333333 0.58247053955757 15.999 > 65 77 O 0.16666666666667 0.83333333333333 0.58247053955757 15.999 > 65 78 O 0.41666666666667 0.83333333333333 0.58247053955757 15.999 > 65 79 O 0.66666666666667 0.83333333333333 0.58247053955757 15.999 > 65 80 O 0.91666666666667 0.83333333333333 0.58247053955757 15.999 > 65 81 O 0.16666666666667 0.08333333333333 0.91752946044243 15.999 > 81 82 O 0.41666666666667 0.08333333333333 0.91752946044243 15.999 > 81 83 O 0.66666666666667 0.08333333333333 0.91752946044243 15.999 > 81 84 O 0.91666666666667 0.08333333333333 0.91752946044243 15.999 > 81 85 O 0.16666666666667 0.33333333333333 0.91752946044243 15.999 > 81 86 O 0.41666666666667 0.33333333333333 0.91752946044243 15.999 > 81 87 O 0.66666666666667 0.33333333333333 0.91752946044243 15.999 > 81 88 O 0.91666666666667 0.33333333333333 0.91752946044243 15.999 > 81 89 O 0.16666666666667 0.58333333333333 0.91752946044243 15.999 > 81 90 O 0.41666666666667 0.58333333333333 0.91752946044243 15.999 > 81 91 O 0.66666666666667 0.58333333333333 0.91752946044243 15.999 > 81 92 O 0.91666666666667 0.58333333333333 0.91752946044243 15.999 > 81 93 O 0.16666666666667 0.83333333333333 0.91752946044243 15.999 > 81 94 O 0.41666666666667 0.83333333333333 0.91752946044243 15.999 > 81 95 O 0.66666666666667 0.83333333333333 0.91752946044243 15.999 > 81 96 O 0.91666666666667 0.83333333333333 0.91752946044243 15.999 > 81 97 O 0.08333333333333 0.16666666666667 0.41752946044243 15.999 > 97 98 O 0.33333333333333 0.16666666666667 0.41752946044243 15.999 > 97 99 O 0.58333333333333 0.16666666666667 0.41752946044243 15.999 > 97 100 O 0.83333333333333 0.16666666666667 0.41752946044243 15.999 > 97 101 O 0.08333333333333 0.41666666666667 0.41752946044243 15.999 > 97 102 O 0.33333333333333 0.41666666666667 0.41752946044243 15.999 > 97 103 O 0.58333333333333 0.41666666666667 0.41752946044243 15.999 > 97 104 O 0.83333333333333 0.41666666666667 0.41752946044243 15.999 > 97 105 O 0.08333333333333 0.66666666666667 0.41752946044243 15.999 > 97 106 O 0.33333333333333 0.66666666666667 0.41752946044243 15.999 > 97 107 O 0.58333333333333 0.66666666666667 0.41752946044243 15.999 > 97 108 O 0.83333333333333 0.66666666666667 0.41752946044243 15.999 > 97 109 O 0.08333333333333 0.91666666666667 0.41752946044243 15.999 > 97 110 O 0.33333333333333 0.91666666666667 0.41752946044243 15.999 > 97 111 O 0.58333333333333 0.91666666666667 0.41752946044243 15.999 > 97 112 O 0.83333333333333 0.91666666666667 0.41752946044243 15.999 > 97 113 O 0.08333333333333 0.16666666666667 0.08247053955757 15.999 > 113 114 O 0.33333333333333 0.16666666666667 0.08247053955757 15.999 > 113 115 O 0.58333333333333 0.16666666666667 0.08247053955757 15.999 > 113 116 O 0.83333333333333 0.16666666666667 0.08247053955757 15.999 > 113 117 O 0.08333333333333 0.41666666666667 0.08247053955757 15.999 > 113 118 O 0.33333333333333 0.41666666666667 0.08247053955757 15.999 > 113 119 O 0.58333333333333 0.41666666666667 0.08247053955757 15.999 > 113 120 O 0.83333333333333 0.41666666666667 0.08247053955757 15.999 > 113 121 O 0.08333333333333 0.66666666666667 0.08247053955757 15.999 > 113 122 O 0.33333333333333 0.66666666666667 0.08247053955757 15.999 > 113 123 O 0.58333333333333 0.66666666666667 0.08247053955757 15.999 > 113 124 O 0.83333333333333 0.66666666666667 0.08247053955757 15.999 > 113 125 O 0.08333333333333 0.91666666666667 0.08247053955757 15.999 > 113 126 O 0.33333333333333 0.91666666666667 0.08247053955757 15.999 > 113 127 O 0.58333333333333 0.91666666666667 0.08247053955757 15.999 > 113 128 O 0.83333333333333 0.91666666666667 0.08247053955757 15.999 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2966572 -0.0000000 0.0000000 0.0000000 4.2966572 0.0000000 0.0000000 0.0000000 4.1950185 -------------------------- Born effective charges -------------------------- 1 Cs 1.1045273 -0.0000000 0.0000000 -0.0000000 1.1045273 0.0000000 0.0000000 0.0000000 2.0019060 2 Cs 1.1045273 -0.0000000 0.0000000 -0.0000000 1.1045273 0.0000000 0.0000000 0.0000000 2.0019060 3 Ho 4.2347263 -0.0000000 0.0000000 -0.0000000 4.2347263 0.0000000 0.0000000 0.0000000 2.9139426 4 Ho 4.2347263 -0.0000000 0.0000000 -0.0000000 4.2347263 0.0000000 0.0000000 0.0000000 2.9139426 5 O -2.6696268 0.0000000 0.0000000 0.0000000 -2.6696268 0.0000000 0.0000000 0.0000000 -2.4579243 6 O -2.6696268 0.0000000 0.0000000 0.0000000 -2.6696268 0.0000000 0.0000000 0.0000000 -2.4579243 7 O -2.6696268 0.0000000 0.0000000 0.0000000 -2.6696268 0.0000000 0.0000000 0.0000000 -2.4579243 8 O -2.6696268 0.0000000 0.0000000 0.0000000 -2.6696268 0.0000000 0.0000000 0.0000000 -2.4579243 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000007 (xyx) 0.00000007 (xyx) 0.00000007 (xxy) 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 ... [ 17 17 4 ] 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: 0.80, Number of G-points: 291, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/99) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 99 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 1.073 ( 0.000 0.000 0.000) 0.000 1.073 ( 0.000 0.000 0.000) 0.000 1.418 ( 0.000 0.000 0.000) 0.000 1.418 ( 0.000 0.000 0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 3.352 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 6.606 ( 0.000 0.000 0.000) 0.000 6.606 ( 0.000 0.000 0.000) 0.000 6.650 ( 0.000 0.000 0.000) 0.000 6.650 ( 0.000 0.000 0.000) 0.000 9.023 ( 0.000 0.000 0.000) 0.000 10.611 ( 0.000 0.000 0.000) 0.000 10.611 ( 0.000 0.000 0.000) 0.000 10.641 ( 0.000 0.000 0.000) 0.000 10.641 ( 0.000 0.000 0.000) 0.000 14.008 ( 0.000 0.000 0.000) 0.000 14.055 ( 0.000 0.000 0.000) 0.000 14.100 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/99) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( 15.076 8.704 0.000) 17.408 0.586 ( 25.007 14.438 0.000) 28.876 0.988 ( 42.228 24.380 0.000) 48.761 1.260 ( 14.883 8.593 0.000) 17.186 1.462 ( 3.803 2.196 0.000) 4.392 1.480 ( 29.753 17.178 0.000) 34.356 1.589 ( 13.931 8.043 0.000) 16.086 1.834 ( 4.810 2.777 0.000) 5.554 1.980 ( 16.421 9.481 0.000) 18.961 2.854 ( -0.094 -0.054 0.000) 0.108 3.201 ( -9.585 -5.534 0.000) 11.068 3.615 ( -0.014 -0.008 0.000) 0.016 6.693 ( 7.609 4.393 0.000) 8.786 6.724 ( 6.383 3.685 0.000) 7.371 7.254 ( 48.780 28.163 0.000) 56.326 8.886 ( -11.282 -6.514 0.000) 13.027 10.374 ( -22.550 -13.019 0.000) 26.039 10.579 ( -2.782 -1.606 0.000) 3.213 10.607 ( -2.951 -1.704 0.000) 3.407 10.681 ( 5.467 3.157 0.000) 6.313 13.435 ( -22.057 -12.735 0.000) 25.469 13.928 ( -14.594 -8.426 0.000) 16.852 14.051 ( -0.037 -0.021 0.000) 0.042 14.266 ( 12.419 7.170 0.000) 14.340 ======================= Grid point 2 (3/99) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 14.390 8.308 0.000) 16.616 1.106 ( 20.875 12.052 0.000) 24.104 1.581 ( 6.556 3.785 0.000) 7.570 1.656 ( 18.931 10.930 0.000) 21.860 1.854 ( 33.895 19.569 0.000) 39.138 1.963 ( 17.399 10.045 0.000) 20.090 1.992 ( 9.032 5.215 0.000) 10.430 2.153 ( 24.801 14.319 0.000) 28.638 2.504 ( 29.464 17.011 0.000) 34.022 2.888 ( 4.229 2.442 0.000) 4.883 3.080 ( 2.473 1.428 0.000) 2.855 3.615 ( 0.066 0.038 0.000) 0.076 6.924 ( 11.042 6.375 0.000) 12.751 6.931 ( 12.980 7.494 0.000) 14.989 8.383 ( 44.849 25.894 0.000) 51.788 8.569 ( -15.452 -8.921 0.000) 17.843 9.719 ( -33.236 -19.189 0.000) 38.377 10.494 ( -4.557 -2.631 0.000) 5.261 10.515 ( -5.067 -2.926 0.000) 5.851 10.817 ( 5.888 3.400 0.000) 6.799 12.885 ( -26.531 -15.318 0.000) 30.635 13.488 ( -23.430 -13.527 0.000) 27.054 14.075 ( 2.670 1.541 0.000) 3.083 14.499 ( 8.300 4.792 0.000) 9.584 ======================= Grid point 3 (4/99) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 12.932 7.466 0.000) 14.932 1.519 ( 15.882 9.170 0.000) 18.339 1.746 ( 7.893 4.557 0.000) 9.114 2.072 ( 17.521 10.116 0.000) 20.231 2.230 ( 11.765 6.792 0.000) 13.585 2.302 ( 12.306 7.105 0.000) 14.209 2.401 ( -0.652 -0.376 0.000) 0.753 2.520 ( 26.150 15.098 0.000) 30.195 3.082 ( 14.001 8.083 0.000) 16.167 3.252 ( 34.371 19.844 0.000) 39.688 3.445 ( 26.086 15.061 0.000) 30.122 3.622 ( 1.385 0.800 0.000) 1.599 7.199 ( 12.904 7.450 0.000) 14.901 7.250 ( 14.717 8.497 0.000) 16.994 8.213 ( -14.867 -8.583 0.000) 17.167 8.977 ( -30.897 -17.838 0.000) 35.676 9.154 ( 22.822 13.176 0.000) 26.353 10.387 ( -4.662 -2.692 0.000) 5.383 10.390 ( -5.806 -3.352 0.000) 6.704 10.928 ( 3.744 2.162 0.000) 4.324 12.253 ( -29.381 -16.963 0.000) 33.926 12.916 ( -26.605 -15.360 0.000) 30.721 14.178 ( 6.213 3.587 0.000) 7.174 14.645 ( 4.846 2.798 0.000) 5.595 ======================= Grid point 4 (5/99) ======================= q-point: ( 0.24 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 10.690 6.172 0.000) 12.344 1.829 ( 11.929 6.887 0.000) 13.774 1.927 ( 7.995 4.616 0.000) 9.232 2.300 ( -6.468 -3.734 0.000) 7.468 2.434 ( 14.538 8.394 0.000) 16.787 2.502 ( 12.011 6.935 0.000) 13.869 2.547 ( 10.396 6.002 0.000) 12.004 3.058 ( 21.844 12.611 0.000) 25.223 3.451 ( 17.368 10.028 0.000) 20.055 3.605 ( -0.435 -0.251 0.000) 0.502 4.005 ( 31.587 18.237 0.000) 36.473 4.118 ( 28.777 16.615 0.000) 33.229 7.488 ( 12.546 7.243 0.000) 14.486 7.572 ( 13.695 7.907 0.000) 15.813 7.928 ( -9.961 -5.751 0.000) 11.502 8.390 ( -20.333 -11.739 0.000) 23.478 9.462 ( 6.389 3.689 0.000) 7.378 10.261 ( -5.545 -3.201 0.000) 6.403 10.293 ( -3.696 -2.134 0.000) 4.267 10.984 ( 1.347 0.777 0.000) 1.555 11.578 ( -30.356 -17.526 0.000) 35.052 12.323 ( -25.523 -14.736 0.000) 29.471 14.326 ( 6.185 3.571 0.000) 7.142 14.723 ( 2.208 1.275 0.000) 2.550 ======================= Grid point 5 (6/99) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 8.012 4.626 0.000) 9.252 2.063 ( 9.027 5.212 0.000) 10.423 2.099 ( 7.219 4.168 0.000) 8.335 2.146 ( -6.867 -3.964 0.000) 7.929 2.724 ( 11.261 6.502 0.000) 13.003 2.755 ( 10.285 5.938 0.000) 11.876 2.783 ( 10.296 5.945 0.000) 11.889 3.503 ( 17.683 10.209 0.000) 20.418 3.576 ( -2.200 -1.270 0.000) 2.541 3.813 ( 14.086 8.133 0.000) 16.265 4.648 ( 25.296 14.605 0.000) 29.210 4.711 ( 23.429 13.527 0.000) 27.054 7.761 ( 11.845 6.839 0.000) 13.677 7.785 ( -2.521 -1.455 0.000) 2.911 7.866 ( 12.590 7.269 0.000) 14.537 8.096 ( -5.381 -3.107 0.000) 6.213 9.520 ( 0.147 0.085 0.000) 0.170 10.138 ( -5.578 -3.220 0.000) 6.440 10.214 ( -3.550 -2.050 0.000) 4.099 10.903 ( -29.219 -16.870 0.000) 33.739 10.995 ( -0.208 -0.120 0.000) 0.240 11.788 ( -21.678 -12.516 0.000) 25.031 14.430 ( 2.687 1.552 0.000) 3.103 14.747 ( 0.046 0.026 0.000) 0.053 ======================= Grid point 6 (7/99) ======================= q-point: ( 0.35 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 5.024 2.901 0.000) 5.802 2.005 ( -5.243 -3.027 0.000) 6.055 2.234 ( 6.090 3.516 0.000) 7.032 2.250 ( 6.126 3.537 0.000) 7.073 2.941 ( 8.023 4.632 0.000) 9.264 2.958 ( 7.672 4.430 0.000) 8.859 2.985 ( 7.119 4.110 0.000) 8.220 3.503 ( -4.271 -2.466 0.000) 4.931 3.850 ( 13.052 7.536 0.000) 15.072 4.069 ( 8.766 5.061 0.000) 10.122 5.141 ( 18.549 10.709 0.000) 21.418 5.162 ( 16.629 9.601 0.000) 19.201 7.809 ( 4.185 2.416 0.000) 4.833 8.025 ( 11.680 6.744 0.000) 13.487 8.144 ( 8.973 5.180 0.000) 10.361 8.148 ( 12.592 7.270 0.000) 14.540 9.510 ( -0.596 -0.344 0.000) 0.688 10.003 ( -6.533 -3.772 0.000) 7.544 10.119 ( -5.115 -2.953 0.000) 5.906 10.279 ( -26.002 -15.012 0.000) 30.024 10.984 ( -0.524 -0.303 0.000) 0.606 11.355 ( -16.747 -9.669 0.000) 19.337 14.445 ( -1.193 -0.689 0.000) 1.377 14.729 ( -1.533 -0.885 0.000) 1.770 ======================= Grid point 7 (8/99) ======================= q-point: ( 0.41 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 1.151 0.664 0.000) 1.329 1.927 ( -1.508 -0.870 0.000) 1.741 2.343 ( 3.634 2.098 0.000) 4.196 2.366 ( 3.995 2.307 0.000) 4.613 3.085 ( 4.836 2.792 0.000) 5.585 3.092 ( 2.551 1.473 0.000) 2.946 3.098 ( 4.720 2.725 0.000) 5.450 3.397 ( -4.712 -2.720 0.000) 5.441 4.088 ( 8.056 4.651 0.000) 9.302 4.217 ( 4.632 2.674 0.000) 5.349 5.462 ( 10.071 5.814 0.000) 11.629 5.484 ( 11.917 6.880 0.000) 13.760 7.937 ( 6.169 3.561 0.000) 7.123 8.279 ( 10.435 6.025 0.000) 12.050 8.425 ( 11.608 6.702 0.000) 13.404 8.449 ( 16.859 9.734 0.000) 19.467 9.501 ( -0.187 -0.108 0.000) 0.216 9.742 ( -21.625 -12.485 0.000) 24.971 9.847 ( -6.948 -4.011 0.000) 8.023 9.985 ( -6.526 -3.768 0.000) 7.536 10.977 ( -0.057 -0.033 0.000) 0.066 11.038 ( -11.299 -6.524 0.000) 13.047 14.393 ( -2.879 -1.662 0.000) 3.324 14.687 ( -1.937 -1.119 0.000) 2.237 ======================= Grid point 8 (9/99) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( -0.441 -0.255 0.000) 0.510 1.922 ( 0.353 0.204 0.000) 0.408 2.398 ( 1.240 0.716 0.000) 1.431 2.426 ( 1.358 0.784 0.000) 1.569 3.119 ( 0.290 0.167 0.000) 0.335 3.158 ( 1.623 0.937 0.000) 1.874 3.169 ( 1.595 0.921 0.000) 1.842 3.314 ( -2.117 -1.222 0.000) 2.444 4.210 ( 2.759 1.593 0.000) 3.186 4.285 ( 1.475 0.852 0.000) 1.704 5.614 ( 3.443 1.988 0.000) 3.976 5.668 ( 4.216 2.434 0.000) 4.869 8.046 ( 2.808 1.621 0.000) 3.242 8.461 ( 4.783 2.762 0.000) 5.524 8.631 ( 5.488 3.169 0.000) 6.337 8.847 ( 17.180 9.919 0.000) 19.838 9.301 ( -17.470 -10.087 0.000) 20.173 9.499 ( -0.047 -0.027 0.000) 0.054 9.719 ( -3.537 -2.042 0.000) 4.084 9.858 ( -3.670 -2.119 0.000) 4.238 10.859 ( -4.230 -2.442 0.000) 4.885 10.979 ( 0.137 0.079 0.000) 0.159 14.339 ( -1.467 -0.847 0.000) 1.694 14.653 ( -0.879 -0.508 0.000) 1.015 ======================= Grid point 18 (10/99) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 8.436 14.612 0.000) 16.873 0.988 ( 13.257 22.962 0.000) 26.514 1.547 ( 4.538 7.859 0.000) 9.075 1.553 ( 11.227 19.446 0.000) 22.454 1.641 ( 20.195 34.979 0.000) 40.390 1.851 ( 9.896 17.140 0.000) 19.791 1.946 ( 4.943 8.561 0.000) 9.886 1.983 ( 16.757 29.025 0.000) 33.515 2.330 ( 14.980 25.945 0.000) 29.959 2.868 ( 1.321 2.288 0.000) 2.642 3.082 ( -1.857 -3.216 0.000) 3.713 3.615 ( 0.009 0.016 0.000) 0.018 6.865 ( 7.383 12.787 0.000) 14.765 6.867 ( 6.161 10.672 0.000) 12.322 8.092 ( 28.381 49.157 0.000) 56.762 8.662 ( -8.855 -15.337 0.000) 17.710 9.925 ( -18.182 -31.491 0.000) 36.363 10.524 ( -2.276 -3.942 0.000) 4.552 10.529 ( -3.090 -5.353 0.000) 6.181 10.778 ( 3.417 5.918 0.000) 6.833 13.045 ( -14.553 -25.207 0.000) 29.106 13.626 ( -12.410 -21.494 0.000) 24.819 14.061 ( 0.894 1.548 0.000) 1.787 14.442 ( 5.199 9.006 0.000) 10.399 ======================= Grid point 19 (11/99) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 10.255 11.738 0.000) 15.586 1.409 ( 12.633 17.276 0.000) 21.402 1.704 ( 5.414 8.515 0.000) 10.090 1.954 ( 13.355 18.367 0.000) 22.709 2.158 ( 8.238 11.629 0.000) 14.251 2.185 ( 11.188 11.717 0.000) 16.200 2.294 ( 21.585 23.845 0.000) 32.164 2.375 ( 5.149 5.227 0.000) 7.337 2.953 ( 23.463 26.467 0.000) 35.369 2.991 ( 10.362 10.392 0.000) 14.675 3.244 ( 16.016 17.551 0.000) 23.761 3.616 ( 0.152 0.043 0.000) 0.158 7.120 ( 9.310 13.324 0.000) 16.254 7.166 ( 10.676 16.119 0.000) 19.334 8.333 ( -11.921 -14.060 0.000) 18.434 8.928 ( 23.777 25.989 0.000) 35.225 9.241 ( -25.489 -28.418 0.000) 38.174 10.413 ( -3.516 -6.676 0.000) 7.545 10.434 ( -3.820 -3.351 0.000) 5.081 10.886 ( 3.610 3.190 0.000) 4.818 12.494 ( -21.688 -23.897 0.000) 32.271 13.134 ( -19.695 -21.866 0.000) 29.428 14.126 ( 3.849 3.691 0.000) 5.333 14.587 ( 4.544 3.532 0.000) 5.755 ======================= Grid point 20 (12/99) ======================= q-point: ( 0.18 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 9.742 9.163 0.000) 13.375 1.746 ( 9.862 13.373 0.000) 16.616 1.888 ( 5.559 9.703 0.000) 11.183 2.332 ( 7.244 10.568 0.000) 12.812 2.357 ( 0.164 1.476 0.000) 1.485 2.424 ( 9.081 10.937 0.000) 14.215 2.450 ( 9.187 9.966 0.000) 13.554 2.843 ( 20.004 17.282 0.000) 26.435 3.287 ( 14.388 12.546 0.000) 19.090 3.609 ( -0.058 0.468 0.000) 0.471 3.695 ( 28.822 24.793 0.000) 38.019 3.840 ( 25.419 21.897 0.000) 33.549 7.418 ( 9.304 14.542 0.000) 17.264 7.510 ( 9.830 17.730 0.000) 20.273 8.019 ( -10.068 -10.665 0.000) 14.667 8.590 ( -21.418 -20.839 0.000) 29.884 9.376 ( 10.376 8.899 0.000) 13.669 10.289 ( -3.478 -6.192 0.000) 7.102 10.339 ( -4.001 -2.196 0.000) 4.564 10.954 ( 2.400 0.358 0.000) 2.427 11.866 ( -25.721 -22.220 0.000) 33.990 12.570 ( -22.435 -19.349 0.000) 29.627 14.250 ( 6.013 3.277 0.000) 6.848 14.667 ( 3.594 -0.846 0.000) 3.692 ======================= Grid point 21 (13/99) ======================= q-point: ( 0.24 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 8.091 6.671 0.000) 10.486 2.010 ( 7.267 11.386 0.000) 13.507 2.073 ( 4.721 10.153 0.000) 11.197 2.208 ( -5.941 -5.515 0.000) 8.106 2.666 ( 10.063 7.103 0.000) 12.317 2.666 ( 8.698 15.089 0.000) 17.417 2.712 ( 7.365 13.304 0.000) 15.207 3.309 ( 17.897 12.691 0.000) 21.940 3.595 ( -1.297 -0.835 0.000) 1.543 3.656 ( 14.617 10.620 0.000) 18.067 4.377 ( 25.756 19.403 0.000) 32.247 4.464 ( 23.714 18.401 0.000) 30.016 7.702 ( 7.801 13.476 0.000) 15.571 7.797 ( -1.117 -0.464 0.000) 1.210 7.844 ( 3.951 12.698 0.000) 13.299 8.162 ( -10.027 -10.342 0.000) 14.405 9.514 ( 1.695 1.672 0.000) 2.381 10.177 ( -3.682 -4.699 0.000) 5.970 10.260 ( -3.590 -1.097 0.000) 3.754 10.977 ( 1.188 -1.580 0.000) 1.977 11.210 ( -27.270 -19.735 0.000) 33.662 12.025 ( -21.608 -15.324 0.000) 26.490 14.365 ( 5.113 0.057 0.000) 5.113 14.697 ( 2.869 -4.060 0.000) 4.971 ======================= Grid point 22 (14/99) ======================= q-point: ( 0.29 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 5.905 4.370 0.000) 7.346 2.058 ( -5.446 -4.911 0.000) 7.334 2.215 ( 4.521 10.180 0.000) 11.139 2.239 ( 3.287 10.007 0.000) 10.533 2.894 ( 8.922 5.382 0.000) 10.419 2.926 ( 5.204 13.991 0.000) 14.928 2.943 ( 4.824 13.113 0.000) 13.972 3.544 ( -3.197 -2.128 0.000) 3.840 3.689 ( 14.795 8.570 0.000) 17.098 3.957 ( 10.763 6.468 0.000) 12.557 4.928 ( 20.298 13.815 0.000) 24.553 4.976 ( 18.371 13.343 0.000) 22.705 7.759 ( 2.561 -0.849 0.000) 2.698 7.918 ( 8.126 3.102 0.000) 8.698 8.099 ( 3.567 8.987 0.000) 9.669 8.121 ( 6.049 18.026 0.000) 19.014 9.518 ( -0.784 -0.392 0.000) 0.877 10.062 ( -5.443 -3.930 0.000) 6.713 10.184 ( -4.803 -0.729 0.000) 4.858 10.580 ( -26.231 -15.867 0.000) 30.657 10.972 ( 0.680 -2.130 0.000) 2.236 11.556 ( -18.457 -11.007 0.000) 21.490 14.412 ( 2.311 -3.416 0.000) 4.124 14.688 ( 2.037 -5.990 0.000) 6.327 ======================= Grid point 23 (15/99) ======================= q-point: ( 0.35 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( 2.885 2.051 0.000) 3.540 1.943 ( -2.860 -3.232 0.000) 4.315 2.359 ( 1.404 9.223 0.000) 9.330 2.375 ( 1.613 9.078 0.000) 9.220 3.048 ( 4.609 2.560 0.000) 5.273 3.114 ( 1.543 12.915 0.000) 13.007 3.127 ( 1.765 12.604 0.000) 12.727 3.450 ( -4.707 -2.825 0.000) 5.490 3.972 ( 10.868 4.762 0.000) 11.866 4.146 ( 6.612 2.653 0.000) 7.124 5.332 ( 14.674 8.679 0.000) 17.049 5.341 ( 12.372 8.553 0.000) 15.041 7.855 ( 6.858 2.544 0.000) 7.314 8.130 ( 15.000 1.878 0.000) 15.117 8.339 ( 8.039 15.866 0.000) 17.786 8.392 ( 5.935 16.579 0.000) 17.609 9.505 ( -0.032 -0.137 0.000) 0.140 9.878 ( -11.604 -9.291 0.000) 14.865 10.060 ( -19.465 -6.280 0.000) 20.452 10.070 ( -7.357 -1.917 0.000) 7.603 10.966 ( 0.781 -1.427 0.000) 1.627 11.193 ( -14.158 -6.692 0.000) 15.660 14.385 ( -0.108 -5.179 0.000) 5.180 14.654 ( 1.377 -6.592 0.000) 6.734 ======================= Grid point 24 (16/99) ======================= q-point: ( 0.41 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( -0.325 -0.043 0.000) 0.328 1.907 ( 0.669 -1.179 0.000) 1.356 2.444 ( -1.335 8.207 0.000) 8.315 2.464 ( -0.802 7.578 0.000) 7.620 3.109 ( 1.274 0.552 0.000) 1.389 3.229 ( -1.967 11.507 0.000) 11.673 3.241 ( -2.245 11.684 0.000) 11.898 3.348 ( -3.956 -1.858 0.000) 4.371 4.147 ( 6.298 1.287 0.000) 6.428 4.244 ( 3.716 -0.056 0.000) 3.717 5.562 ( 6.382 4.236 0.000) 7.660 5.590 ( 8.419 3.700 0.000) 9.196 7.997 ( 5.529 2.781 0.000) 6.189 8.411 ( 11.593 5.763 0.000) 12.947 8.623 ( 3.932 11.973 0.000) 12.602 8.648 ( 12.669 9.967 0.000) 16.119 9.507 ( -17.280 -7.859 0.000) 18.983 9.524 ( 0.611 3.288 0.000) 3.345 9.806 ( -9.514 -2.238 0.000) 9.774 9.908 ( -7.443 -4.271 0.000) 8.581 10.956 ( -8.866 -1.697 0.000) 9.027 10.971 ( 0.789 -0.564 0.000) 0.970 14.327 ( -0.330 -4.775 0.000) 4.786 14.615 ( 1.614 -6.075 0.000) 6.286 ======================= Grid point 25 (17/99) ======================= q-point: ( 0.47 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( -0.031 0.054 0.000) 0.062 1.913 ( 0.684 -1.185 0.000) 1.368 2.473 ( -3.957 6.854 0.000) 7.915 2.494 ( -3.464 6.000 0.000) 6.928 3.119 ( 0.024 -0.041 0.000) 0.048 3.272 ( -6.041 10.463 0.000) 12.081 3.279 ( -5.829 10.097 0.000) 11.659 3.299 ( 0.174 -0.301 0.000) 0.347 4.207 ( 1.117 -1.935 0.000) 2.234 4.274 ( 1.137 -1.969 0.000) 2.274 5.637 ( -0.102 0.177 0.000) 0.204 5.680 ( 0.721 -1.248 0.000) 1.441 8.062 ( -0.064 0.111 0.000) 0.128 8.554 ( -3.065 5.309 0.000) 6.131 8.721 ( -3.058 5.296 0.000) 6.115 8.860 ( 6.782 -11.747 0.000) 13.564 9.270 ( -6.915 11.978 0.000) 13.831 9.564 ( -4.003 6.933 0.000) 8.006 9.700 ( 0.342 -0.592 0.000) 0.684 9.799 ( 2.195 -3.803 0.000) 4.391 10.871 ( -1.964 3.402 0.000) 3.928 10.976 ( 0.292 -0.505 0.000) 0.583 14.299 ( 1.829 -3.169 0.000) 3.659 14.598 ( 2.931 -5.077 0.000) 5.863 ======================= Grid point 37 (18/99) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 6.833 11.834 0.000) 13.665 1.734 ( 9.037 15.653 0.000) 18.075 1.896 ( 6.200 10.738 0.000) 12.400 2.328 ( 11.130 19.278 0.000) 22.261 2.362 ( -2.724 -4.719 0.000) 5.448 2.386 ( 5.894 10.209 0.000) 11.788 2.437 ( 8.824 15.284 0.000) 17.648 2.752 ( 13.159 22.792 0.000) 26.318 3.225 ( 8.911 15.434 0.000) 17.822 3.563 ( 18.846 32.642 0.000) 37.692 3.615 ( -0.081 -0.140 0.000) 0.162 3.723 ( 16.688 28.905 0.000) 33.376 7.417 ( 9.462 16.389 0.000) 18.924 7.525 ( 11.407 19.757 0.000) 22.813 8.053 ( -7.965 -13.796 0.000) 15.930 8.676 ( -16.127 -27.932 0.000) 32.253 9.324 ( 8.217 14.232 0.000) 16.433 10.282 ( -3.607 -6.247 0.000) 7.214 10.367 ( -2.020 -3.499 0.000) 4.041 10.931 ( 0.775 1.342 0.000) 1.550 11.980 ( -16.411 -28.426 0.000) 32.823 12.671 ( -14.388 -24.920 0.000) 28.775 14.211 ( 2.702 4.680 0.000) 5.404 14.625 ( 0.264 0.458 0.000) 0.529 ======================= Grid point 38 (19/99) ======================= q-point: ( 0.18 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 6.691 8.749 0.000) 11.014 2.017 ( 7.432 14.159 0.000) 15.992 2.108 ( 5.275 12.482 0.000) 13.551 2.239 ( -4.693 -6.553 0.000) 8.060 2.586 ( 7.609 8.234 0.000) 11.211 2.689 ( 9.360 18.688 0.000) 20.901 2.740 ( 7.900 16.677 0.000) 18.454 3.174 ( 14.030 16.397 0.000) 21.580 3.550 ( 11.497 13.830 0.000) 17.985 3.605 ( -0.760 -0.769 0.000) 1.081 4.191 ( 21.055 25.535 0.000) 33.096 4.298 ( 19.477 24.107 0.000) 30.992 7.719 ( 6.955 13.799 0.000) 15.453 7.812 ( -4.179 -6.407 0.000) 7.650 7.915 ( 7.628 19.092 0.000) 20.560 8.221 ( -10.628 -14.477 0.000) 17.959 9.499 ( 2.947 3.949 0.000) 4.928 10.180 ( -2.322 -4.353 0.000) 4.934 10.305 ( -2.407 -1.033 0.000) 2.620 10.939 ( 0.595 -1.948 0.000) 2.036 11.404 ( -20.576 -24.788 0.000) 32.215 12.187 ( -16.732 -19.560 0.000) 25.740 14.291 ( 3.194 0.782 0.000) 3.289 14.612 ( 0.813 -4.517 0.000) 4.589 ======================= Grid point 39 (20/99) ======================= q-point: ( 0.24 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 5.558 5.901 0.000) 8.106 2.092 ( -4.999 -6.252 0.000) 8.004 2.259 ( 4.944 13.881 0.000) 14.735 2.308 ( 3.190 13.581 0.000) 13.950 2.801 ( 8.672 6.792 0.000) 11.015 3.002 ( 5.969 18.840 0.000) 19.763 3.017 ( 5.217 17.290 0.000) 18.060 3.538 ( 13.398 10.593 0.000) 17.079 3.569 ( -2.101 -1.913 0.000) 2.841 3.851 ( 10.242 9.106 0.000) 13.704 4.746 ( 18.973 18.082 0.000) 26.209 4.818 ( 17.488 17.526 0.000) 24.759 7.714 ( 0.288 -3.056 0.000) 3.069 7.810 ( 1.898 -6.072 0.000) 6.362 8.173 ( 3.181 14.527 0.000) 14.871 8.238 ( 5.140 21.850 0.000) 22.447 9.527 ( -0.759 -0.465 0.000) 0.890 10.111 ( -3.178 -1.480 0.000) 3.506 10.265 ( -3.476 2.302 0.000) 4.170 10.821 ( -22.118 -19.821 0.000) 29.700 10.922 ( 1.266 -4.041 0.000) 4.234 11.740 ( -16.677 -13.767 0.000) 21.625 14.326 ( 2.634 -3.882 0.000) 4.692 14.573 ( 2.085 -8.194 0.000) 8.455 ======================= Grid point 40 (21/99) ======================= q-point: ( 0.29 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 3.756 3.443 0.000) 5.095 1.959 ( -3.762 -5.053 0.000) 6.300 2.450 ( 1.730 13.551 0.000) 13.661 2.475 ( 0.596 13.733 0.000) 13.746 2.986 ( 6.360 4.034 0.000) 7.531 3.249 ( 1.614 18.013 0.000) 18.086 3.254 ( 2.246 18.191 0.000) 18.329 3.499 ( -3.687 -1.675 0.000) 4.050 3.828 ( 11.523 5.461 0.000) 12.752 4.060 ( 6.904 4.101 0.000) 8.030 5.174 ( 14.939 11.072 0.000) 18.595 5.218 ( 13.259 11.042 0.000) 17.255 7.765 ( 5.967 1.900 0.000) 6.262 7.867 ( 12.400 -4.452 0.000) 13.175 8.418 ( 4.814 18.533 0.000) 19.148 8.512 ( 2.875 20.339 0.000) 20.541 9.497 ( -0.421 -2.002 0.000) 2.045 10.001 ( -9.378 -3.134 0.000) 9.888 10.205 ( -7.701 3.458 0.000) 8.442 10.311 ( -19.049 -9.870 0.000) 21.454 10.914 ( 2.516 -3.702 0.000) 4.476 11.366 ( -14.434 -8.450 0.000) 16.725 14.308 ( 1.616 -6.710 0.000) 6.902 14.527 ( 3.123 -10.049 0.000) 10.523 ======================= Grid point 41 (22/99) ======================= q-point: ( 0.35 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 0.595 0.936 0.000) 1.110 1.883 ( -0.307 -2.930 0.000) 2.946 2.580 ( -1.494 12.616 0.000) 12.704 2.592 ( -2.270 13.046 0.000) 13.242 3.088 ( 2.553 1.786 0.000) 3.115 3.352 ( -2.617 1.268 0.000) 2.908 3.438 ( -2.097 18.701 0.000) 18.818 3.475 ( -4.570 15.268 0.000) 15.937 4.031 ( 8.566 1.262 0.000) 8.658 4.171 ( 4.235 -0.034 0.000) 4.235 5.467 ( 10.596 4.842 0.000) 11.650 5.481 ( 8.618 5.387 0.000) 10.163 7.919 ( 7.405 4.343 0.000) 8.585 8.122 ( 20.035 -1.719 0.000) 20.108 8.661 ( 3.884 13.598 0.000) 14.142 8.720 ( 0.879 14.955 0.000) 14.981 9.505 ( 3.411 -0.038 0.000) 3.411 9.716 ( -14.059 -6.476 0.000) 15.478 10.014 ( -15.527 2.689 0.000) 15.758 10.063 ( -12.156 2.117 0.000) 12.339 10.933 ( 2.616 -1.937 0.000) 3.255 11.100 ( -10.235 -2.922 0.000) 10.644 14.261 ( 1.076 -6.957 0.000) 7.040 14.486 ( 3.812 -10.247 0.000) 10.933 ======================= Grid point 42 (23/99) ======================= q-point: ( 0.41 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( -0.655 -0.099 0.000) 0.663 1.878 ( 1.523 -1.878 0.000) 2.418 2.644 ( -4.227 10.587 0.000) 11.399 2.651 ( -5.355 12.370 0.000) 13.479 3.121 ( 0.180 0.974 0.000) 0.990 3.299 ( -1.269 -1.636 0.000) 2.071 3.538 ( -7.389 18.030 0.000) 19.485 3.545 ( -8.422 18.859 0.000) 20.654 4.139 ( 4.484 -1.912 0.000) 4.874 4.213 ( 2.815 -3.106 0.000) 4.192 5.614 ( 3.532 0.743 0.000) 3.609 5.621 ( 5.029 -0.573 0.000) 5.061 8.054 ( 2.848 3.307 0.000) 4.364 8.459 ( 20.119 -1.609 0.000) 20.183 8.719 ( -5.241 -3.216 0.000) 6.148 8.820 ( -1.563 7.133 0.000) 7.303 9.574 ( -2.402 10.365 0.000) 10.640 9.624 ( 8.245 3.180 0.000) 8.837 9.765 ( -17.149 3.442 0.000) 17.491 9.855 ( -14.390 2.847 0.000) 14.668 10.954 ( 1.499 -1.230 0.000) 1.939 10.968 ( -5.249 2.500 0.000) 5.814 14.222 ( 1.911 -5.623 0.000) 5.938 14.460 ( 4.686 -9.542 0.000) 10.631 ======================= Grid point 55 (24/99) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( 4.153 7.193 0.000) 8.306 2.104 ( -4.100 -7.101 0.000) 8.199 2.290 ( 7.859 13.613 0.000) 15.719 2.356 ( 7.247 12.553 0.000) 14.495 2.756 ( 5.206 9.018 0.000) 10.413 3.050 ( 10.422 18.052 0.000) 20.844 3.064 ( 9.345 16.185 0.000) 18.689 3.472 ( 8.067 13.972 0.000) 16.134 3.577 ( -1.215 -2.105 0.000) 2.430 3.806 ( 6.974 12.079 0.000) 13.948 4.669 ( 13.241 22.935 0.000) 26.483 4.751 ( 12.585 21.798 0.000) 25.170 7.695 ( -1.856 -3.214 0.000) 3.712 7.761 ( -4.151 -7.190 0.000) 8.302 8.223 ( 7.367 12.761 0.000) 14.735 8.311 ( 10.963 18.988 0.000) 21.925 9.532 ( -0.362 -0.628 0.000) 0.725 10.132 ( -0.465 -0.806 0.000) 0.930 10.315 ( 1.313 2.274 0.000) 2.626 10.883 ( -2.042 -3.537 0.000) 4.084 10.915 ( -14.373 -24.895 0.000) 28.747 11.819 ( -10.397 -18.008 0.000) 20.794 14.280 ( -1.058 -1.832 0.000) 2.116 14.507 ( -3.385 -5.863 0.000) 6.770 ======================= Grid point 56 (25/99) ======================= q-point: ( 0.24 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 3.401 4.601 0.000) 5.722 1.970 ( -3.870 -6.119 0.000) 7.240 2.536 ( 4.936 13.994 0.000) 14.839 2.584 ( 3.946 14.331 0.000) 14.864 2.926 ( 5.889 5.910 0.000) 8.344 3.364 ( 4.891 14.957 0.000) 15.736 3.364 ( 6.453 17.826 0.000) 18.958 3.539 ( -0.651 1.730 0.000) 1.849 3.715 ( 8.368 7.395 0.000) 11.167 4.008 ( 5.572 7.049 0.000) 8.985 5.066 ( 11.916 14.332 0.000) 18.639 5.127 ( 11.061 13.736 0.000) 17.636 7.678 ( 3.524 -4.707 0.000) 5.880 7.705 ( 3.414 2.465 0.000) 4.211 8.494 ( 6.428 15.454 0.000) 16.738 8.635 ( 5.974 17.897 0.000) 18.868 9.486 ( -1.772 -3.868 0.000) 4.254 10.099 ( -4.913 -2.861 0.000) 5.686 10.368 ( -2.788 8.121 0.000) 8.587 10.482 ( -12.575 -11.693 0.000) 17.171 10.822 ( 1.394 -6.132 0.000) 6.289 11.490 ( -11.120 -11.805 0.000) 16.218 14.230 ( -0.281 -5.460 0.000) 5.467 14.398 ( -0.479 -9.233 0.000) 9.246 ======================= Grid point 57 (26/99) ======================= q-point: ( 0.29 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 1.645 2.342 0.000) 2.861 1.865 ( -1.927 -4.549 0.000) 4.941 2.717 ( 0.736 12.859 0.000) 12.880 2.761 ( -0.193 15.395 0.000) 15.396 3.059 ( 4.078 4.048 0.000) 5.746 3.387 ( -2.996 -3.010 0.000) 4.246 3.623 ( 2.947 18.516 0.000) 18.749 3.704 ( 0.777 21.516 0.000) 21.530 3.899 ( 8.177 1.804 0.000) 8.374 4.126 ( 2.441 3.384 0.000) 4.172 5.345 ( 9.495 6.057 0.000) 11.262 5.387 ( 8.450 5.827 0.000) 10.264 7.804 ( 14.137 -1.156 0.000) 14.184 7.845 ( 7.224 6.524 0.000) 9.734 8.716 ( 4.014 10.807 0.000) 11.528 8.852 ( 1.022 13.606 0.000) 13.644 9.432 ( 1.621 -4.742 0.000) 5.012 9.834 ( -12.212 -13.954 0.000) 18.543 10.327 ( -10.121 11.238 0.000) 15.124 10.329 ( -11.660 8.912 0.000) 14.675 10.834 ( 5.658 -4.362 0.000) 7.144 11.227 ( -9.385 -5.916 0.000) 11.094 14.174 ( 0.764 -6.487 0.000) 6.532 14.317 ( 2.618 -11.076 0.000) 11.381 ======================= Grid point 58 (27/99) ======================= q-point: ( 0.35 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( -1.039 0.216 0.000) 1.062 1.830 ( 1.481 -2.539 0.000) 2.939 2.810 ( -2.571 9.904 0.000) 10.232 2.875 ( -4.255 15.462 0.000) 16.037 3.141 ( 0.503 4.730 0.000) 4.757 3.307 ( -2.195 -2.939 0.000) 3.668 3.810 ( -1.423 16.290 0.000) 16.352 3.884 ( -5.963 23.431 0.000) 24.178 4.029 ( 6.710 -0.481 0.000) 6.728 4.159 ( -0.687 0.475 0.000) 0.835 5.509 ( 7.008 -0.901 0.000) 7.066 5.532 ( 5.944 -0.708 0.000) 5.986 8.035 ( 5.574 7.641 0.000) 9.458 8.091 ( 19.286 -1.002 0.000) 19.312 8.790 ( -3.516 0.618 0.000) 3.570 8.922 ( -3.224 5.792 0.000) 6.629 9.472 ( 7.596 -4.342 0.000) 8.750 9.568 ( -2.931 -10.001 0.000) 10.422 10.187 ( -14.832 10.508 0.000) 18.177 10.250 ( -17.631 20.785 0.000) 27.256 10.892 ( 4.205 -2.288 0.000) 4.787 11.073 ( -5.326 -0.143 0.000) 5.328 14.134 ( 1.625 -5.610 0.000) 5.841 14.270 ( 4.872 -11.496 0.000) 12.486 ======================= Grid point 59 (28/99) ======================= q-point: ( 0.41 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( -0.249 0.432 0.000) 0.498 1.835 ( 1.460 -2.528 0.000) 2.919 2.835 ( -4.538 7.861 0.000) 9.077 2.915 ( -8.136 14.093 0.000) 16.273 3.168 ( -2.696 4.670 0.000) 5.392 3.272 ( 0.636 -1.102 0.000) 1.272 3.879 ( -6.872 11.902 0.000) 13.744 3.949 ( -12.549 21.736 0.000) 25.099 4.114 ( -2.011 3.482 0.000) 4.021 4.124 ( 3.258 -5.643 0.000) 6.516 5.564 ( 3.094 -5.359 0.000) 6.188 5.578 ( 2.678 -4.639 0.000) 5.357 8.129 ( -2.517 4.360 0.000) 5.035 8.311 ( 6.887 -11.929 0.000) 13.774 8.692 ( -1.280 2.217 0.000) 2.560 8.911 ( -1.864 3.229 0.000) 3.729 9.518 ( 5.169 -8.954 0.000) 10.339 9.534 ( 5.326 -9.226 0.000) 10.653 10.097 ( -10.003 17.325 0.000) 20.005 10.187 ( -16.751 29.013 0.000) 33.502 10.917 ( 1.583 -2.742 0.000) 3.166 11.031 ( -1.955 3.386 0.000) 3.910 14.121 ( 2.624 -4.545 0.000) 5.248 14.256 ( 6.379 -11.049 0.000) 12.758 ======================= Grid point 74 (29/99) ======================= q-point: ( 0.24 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 1.809 3.133 0.000) 3.617 1.859 ( -2.919 -5.055 0.000) 5.837 2.778 ( 5.743 9.948 0.000) 11.487 2.851 ( 7.271 12.593 0.000) 14.542 3.039 ( 3.642 6.308 0.000) 7.284 3.397 ( -2.343 -4.058 0.000) 4.686 3.688 ( 8.421 14.585 0.000) 16.841 3.811 ( 10.727 18.580 0.000) 21.455 3.826 ( 2.394 4.147 0.000) 4.789 4.133 ( 3.599 6.234 0.000) 7.198 5.290 ( 4.866 8.428 0.000) 9.732 5.338 ( 4.436 7.684 0.000) 8.873 7.672 ( 2.589 4.484 0.000) 5.178 7.814 ( 4.980 8.626 0.000) 9.961 8.735 ( 5.209 9.023 0.000) 10.418 8.917 ( 6.228 10.788 0.000) 12.456 9.389 ( -3.130 -5.421 0.000) 6.260 9.868 ( -10.283 -17.811 0.000) 20.567 10.480 ( 4.394 7.610 0.000) 8.788 10.543 ( 4.284 7.421 0.000) 8.569 10.700 ( -2.761 -4.783 0.000) 5.523 11.281 ( -5.472 -9.477 0.000) 10.943 14.132 ( -2.437 -4.222 0.000) 4.875 14.231 ( -4.342 -7.521 0.000) 8.684 ======================= Grid point 75 (30/99) ======================= q-point: ( 0.29 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( -0.417 1.336 0.000) 1.400 1.786 ( -0.101 -3.460 0.000) 3.461 2.900 ( 0.534 5.060 0.000) 5.088 3.060 ( 1.382 14.825 0.000) 14.889 3.184 ( 3.648 9.484 0.000) 10.161 3.314 ( -2.412 -3.794 0.000) 4.495 3.861 ( 1.442 1.550 0.000) 2.117 3.919 ( 6.152 1.958 0.000) 6.457 4.144 ( 3.862 22.627 0.000) 22.955 4.267 ( 0.900 13.360 0.000) 13.390 5.396 ( 3.894 -0.974 0.000) 4.014 5.430 ( 3.336 -1.573 0.000) 3.688 7.845 ( 11.180 5.572 0.000) 12.492 8.020 ( 6.912 11.074 0.000) 13.054 8.838 ( -0.147 2.481 0.000) 2.485 9.035 ( -2.490 5.517 0.000) 6.053 9.315 ( 2.987 -7.150 0.000) 7.749 9.528 ( -8.074 -16.484 0.000) 18.355 10.515 ( -11.938 8.785 0.000) 14.822 10.633 ( -2.886 17.485 0.000) 17.722 10.757 ( 8.905 -3.098 0.000) 9.428 11.134 ( -3.939 -3.583 0.000) 5.325 14.072 ( -0.067 -3.718 0.000) 3.719 14.113 ( 0.216 -9.387 0.000) 9.389 ======================= Grid point 76 (31/99) ======================= q-point: ( 0.35 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( -1.289 0.327 0.000) 1.330 1.783 ( 1.752 -2.247 0.000) 2.849 2.927 ( -0.987 2.497 0.000) 2.685 3.177 ( -5.098 15.161 0.000) 15.996 3.256 ( -0.635 -2.112 0.000) 2.206 3.304 ( -2.484 11.321 0.000) 11.591 3.873 ( 3.230 -5.560 0.000) 6.430 3.992 ( 4.881 -5.467 0.000) 7.329 4.351 ( -7.045 23.848 0.000) 24.867 4.389 ( -7.506 20.713 0.000) 22.031 5.422 ( 5.034 -8.094 0.000) 9.532 5.442 ( 4.760 -8.518 0.000) 9.758 8.092 ( 10.880 0.989 0.000) 10.925 8.211 ( 1.636 9.959 0.000) 10.093 8.776 ( -6.256 0.073 0.000) 6.257 8.983 ( -4.613 1.618 0.000) 4.889 9.332 ( 2.667 -13.553 0.000) 13.813 9.334 ( 6.827 -9.199 0.000) 11.455 10.423 ( -10.166 12.156 0.000) 15.847 10.699 ( -11.561 22.184 0.000) 25.015 10.840 ( 4.300 -3.091 0.000) 5.295 11.082 ( -1.288 0.787 0.000) 1.509 14.052 ( 1.175 -2.861 0.000) 3.092 14.056 ( 4.078 -9.948 0.000) 10.751 ======================= Grid point 92 (32/99) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( -0.802 -1.389 0.000) 1.604 1.740 ( 0.045 0.078 0.000) 0.090 2.944 ( 0.338 0.585 0.000) 0.675 3.252 ( -1.353 -2.343 0.000) 2.706 3.321 ( 6.544 11.335 0.000) 13.089 3.392 ( 5.961 10.324 0.000) 11.921 3.802 ( -2.987 -5.174 0.000) 5.974 3.905 ( -1.801 -3.119 0.000) 3.601 4.557 ( 10.841 18.777 0.000) 21.682 4.587 ( 9.555 16.551 0.000) 19.111 5.312 ( -4.072 -7.053 0.000) 8.144 5.332 ( -4.482 -7.763 0.000) 8.964 8.001 ( 5.233 9.065 0.000) 10.467 8.249 ( 6.499 11.257 0.000) 12.999 8.849 ( -0.326 -0.565 0.000) 0.652 9.078 ( -0.942 -1.631 0.000) 1.883 9.179 ( -2.831 -4.904 0.000) 5.663 9.224 ( -7.846 -13.589 0.000) 15.691 10.620 ( 0.879 1.522 0.000) 1.758 10.740 ( 0.925 1.602 0.000) 1.850 10.927 ( 6.393 11.073 0.000) 12.785 11.088 ( -0.615 -1.066 0.000) 1.231 13.965 ( -3.169 -5.489 0.000) 6.338 14.028 ( -0.647 -1.120 0.000) 1.294 ======================= Grid point 93 (33/99) ======================= q-point: ( 0.35 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( -0.563 0.975 0.000) 1.126 1.744 ( 0.997 -1.727 0.000) 1.995 2.947 ( -0.142 0.246 0.000) 0.284 3.228 ( 0.435 -0.754 0.000) 0.871 3.451 ( -7.029 12.175 0.000) 14.059 3.521 ( -5.086 8.809 0.000) 10.171 3.721 ( 5.112 -8.854 0.000) 10.223 3.858 ( 3.898 -6.752 0.000) 7.797 4.785 ( -11.109 19.241 0.000) 22.217 4.792 ( -10.655 18.456 0.000) 21.311 5.202 ( 7.730 -13.389 0.000) 15.460 5.212 ( 8.036 -13.918 0.000) 16.071 8.113 ( -0.402 0.696 0.000) 0.804 8.381 ( -3.356 5.812 0.000) 6.711 8.839 ( -3.631 6.290 0.000) 7.263 9.022 ( -1.822 3.156 0.000) 3.644 9.072 ( 6.873 -11.905 0.000) 13.747 9.149 ( 4.905 -8.496 0.000) 9.810 10.625 ( -4.682 8.110 0.000) 9.365 10.765 ( 2.684 -4.649 0.000) 5.369 11.024 ( -5.571 9.650 0.000) 11.143 11.093 ( 0.008 -0.014 0.000) 0.016 13.910 ( 2.451 -4.245 0.000) 4.901 14.018 ( 0.422 -0.730 0.000) 0.843 ======================= Grid point 307 (34/99) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( -0.000 0.000 17.626) 17.626 0.332 ( -0.000 0.000 17.626) 17.626 0.837 ( 0.000 -0.000 44.599) 44.599 0.925 ( 0.000 0.000 -13.019) 13.019 0.925 ( 0.000 0.000 -13.019) 13.019 1.519 ( -0.000 -0.000 7.947) 7.947 1.519 ( -0.000 0.000 7.947) 7.947 1.748 ( 0.000 -0.000 -3.357) 3.357 1.748 ( 0.000 -0.000 -3.357) 3.357 2.381 ( -0.000 0.000 -36.712) 36.712 3.721 ( 0.000 0.000 24.882) 24.882 4.394 ( 0.000 0.000 -9.688) 9.688 6.612 ( 0.000 0.000 0.660) 0.660 6.612 ( -0.000 0.000 0.660) 0.660 6.643 ( 0.000 0.000 -0.668) 0.668 6.643 ( -0.000 0.000 -0.668) 0.668 10.616 ( 0.000 0.000 0.447) 0.447 10.616 ( 0.000 0.000 0.447) 0.447 10.637 ( -0.000 0.000 -0.440) 0.440 10.637 ( 0.000 -0.000 -0.440) 0.440 14.014 ( 0.000 0.000 0.658) 0.658 14.047 ( 0.000 -0.000 -0.761) 0.761 14.096 ( 0.000 0.000 0.113) 0.113 14.100 ( 0.000 0.000 -0.004) 0.004 ======================= Grid point 308 (35/99) ======================= q-point: ( 0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 21.778 12.574 8.804) 26.644 0.795 ( 10.539 6.085 27.546) 30.114 1.108 ( 14.076 8.127 -11.887) 20.137 1.113 ( 33.332 19.244 17.665) 42.349 1.317 ( 26.460 15.277 -11.255) 32.561 1.579 ( 5.437 3.139 8.261) 10.376 1.725 ( 17.845 10.303 8.486) 22.285 1.804 ( 4.936 2.850 -3.215) 6.544 1.950 ( 16.809 9.705 -3.205) 19.673 2.380 ( 0.845 0.488 -34.787) 34.801 3.542 ( -10.946 -6.320 20.354) 23.959 3.804 ( -15.505 -8.952 10.063) 20.537 6.698 ( 7.431 4.291 0.449) 8.593 6.719 ( 6.565 3.790 -0.452) 7.594 7.324 ( 51.567 29.772 7.808) 60.054 8.191 ( 50.976 29.431 -47.135) 75.409 10.369 ( -21.939 -12.666 -0.358) 25.335 10.443 ( -7.321 -4.227 -8.856) 12.243 10.583 ( -2.809 -1.622 0.419) 3.270 10.603 ( -2.928 -1.690 -0.416) 3.406 13.668 ( -25.869 -14.935 12.700) 32.458 13.899 ( -15.577 -8.993 -2.814) 18.205 14.074 ( 1.199 0.692 2.212) 2.609 14.201 ( 10.271 5.930 -4.705) 12.759 ======================= Grid point 309 (36/99) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 8.256 4.767 26.283) 27.958 1.153 ( 19.776 11.417 4.974) 23.370 1.443 ( 13.717 7.919 -9.160) 18.297 1.776 ( 12.297 7.100 7.211) 15.925 1.816 ( 15.400 8.891 -13.189) 22.140 1.904 ( 32.243 18.616 5.494) 37.634 1.966 ( 9.335 5.390 -2.704) 11.113 2.221 ( 19.306 11.147 2.518) 22.435 2.475 ( 28.999 16.743 -3.218) 33.639 2.541 ( 19.204 11.087 -19.523) 29.544 3.369 ( -3.074 -1.774 15.928) 16.319 3.634 ( -2.974 -1.717 0.663) 3.498 6.925 ( 11.327 6.540 0.106) 13.080 6.930 ( 12.698 7.331 -0.102) 14.662 8.431 ( 38.687 22.336 4.655) 44.914 8.566 ( -5.681 -3.280 -0.747) 6.602 9.773 ( -26.761 -15.451 6.474) 31.572 10.472 ( 7.304 4.217 -28.869) 30.076 10.497 ( -4.632 -2.674 0.309) 5.358 10.512 ( -4.993 -2.883 -0.312) 5.774 13.058 ( -27.928 -16.124 13.929) 35.128 13.435 ( -24.336 -14.050 -5.482) 28.631 14.131 ( 3.915 2.261 5.614) 7.208 14.420 ( 8.459 4.884 -7.444) 12.281 ======================= Grid point 310 (37/99) ======================= q-point: ( 0.18 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 9.270 5.352 18.547) 21.414 1.546 ( 15.127 8.734 2.878) 17.703 1.703 ( 9.991 5.769 -4.085) 12.239 2.008 ( 3.618 2.089 -21.059) 21.469 2.105 ( 15.727 9.080 3.077) 18.418 2.213 ( 12.167 7.025 -1.785) 14.163 2.534 ( 21.064 12.162 2.732) 24.476 2.551 ( 15.465 8.929 4.350) 18.380 3.068 ( 20.208 11.667 0.040) 23.335 3.205 ( 31.214 18.021 -4.448) 36.316 3.510 ( 18.518 10.691 5.442) 22.064 3.628 ( 3.850 2.223 -0.027) 4.445 7.206 ( 13.167 7.602 0.759) 15.223 7.242 ( 14.449 8.342 -0.759) 16.701 8.282 ( -15.060 -8.695 7.183) 18.814 8.721 ( -14.859 -8.579 -15.362) 23.030 9.513 ( 6.843 3.951 26.179) 27.346 10.387 ( -4.827 -2.787 0.039) 5.574 10.389 ( -5.635 -3.254 -0.039) 6.507 10.626 ( 4.790 2.765 -27.698) 28.245 12.420 ( -28.513 -16.462 14.075) 35.806 12.851 ( -26.840 -15.496 -6.839) 31.738 14.249 ( 6.264 3.617 7.096) 10.133 14.576 ( 5.459 3.152 -6.981) 9.406 ======================= Grid point 311 (38/99) ======================= q-point: ( 0.24 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 8.417 4.860 12.813) 16.082 1.842 ( 11.437 6.603 1.397) 13.280 1.912 ( 8.686 5.015 -1.560) 10.150 2.042 ( -0.210 -0.121 -19.084) 19.086 2.445 ( 14.046 8.109 1.122) 16.257 2.493 ( 12.290 7.095 -0.927) 14.221 2.747 ( 7.239 4.180 12.956) 15.419 3.038 ( 19.283 11.133 -2.542) 22.410 3.450 ( 16.132 9.314 0.302) 18.630 3.556 ( 4.037 2.331 -4.352) 6.377 4.037 ( 29.478 17.019 2.757) 34.150 4.111 ( 28.350 16.368 -0.779) 32.745 7.500 ( 12.705 7.335 1.252) 14.724 7.560 ( 13.517 7.804 -1.274) 15.660 7.979 ( -10.806 -6.239 5.402) 13.597 8.292 ( -17.149 -9.901 -8.871) 21.698 9.664 ( 3.189 1.841 19.908) 20.246 10.266 ( -5.265 -3.040 0.482) 6.099 10.288 ( -3.958 -2.285 -0.460) 4.593 10.658 ( -2.336 -1.349 -27.080) 27.214 11.800 ( -25.726 -14.853 16.462) 33.962 12.258 ( -25.258 -14.583 -6.849) 29.959 14.389 ( 5.611 3.239 6.306) 9.041 14.669 ( 2.837 1.638 -5.603) 6.490 ======================= Grid point 312 (39/99) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 6.354 3.668 8.586) 11.294 2.006 ( -2.739 -1.582 -12.511) 12.905 2.069 ( 8.771 5.064 0.536) 10.142 2.094 ( 7.494 4.327 -0.545) 8.670 2.729 ( 11.105 6.411 0.478) 12.832 2.751 ( 10.416 6.013 -0.455) 12.036 2.912 ( 7.474 4.315 11.503) 14.380 3.361 ( 7.826 4.518 -10.536) 13.880 3.668 ( 8.436 4.871 5.258) 11.070 3.797 ( 13.589 7.846 -1.688) 15.782 4.660 ( 24.891 14.371 1.132) 28.764 4.704 ( 23.600 13.625 -0.752) 27.261 7.776 ( 11.937 6.892 1.530) 13.868 7.827 ( -2.405 -1.388 4.330) 5.144 7.850 ( 12.462 7.195 -1.601) 14.479 8.044 ( -4.187 -2.418 -5.077) 7.011 9.663 ( -2.399 -1.385 14.728) 14.986 10.149 ( -5.263 -3.038 1.182) 6.191 10.204 ( -3.830 -2.211 -1.111) 4.560 10.496 ( -12.657 -7.307 -25.530) 29.417 11.316 ( -16.085 -9.287 16.723) 24.992 11.734 ( -21.015 -12.133 -5.809) 24.952 14.481 ( 2.283 1.318 5.102) 5.743 14.705 ( 0.420 0.243 -4.424) 4.451 ======================= Grid point 313 (40/99) ======================= q-point: ( 0.35 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 3.866 2.232 5.296) 6.926 1.936 ( -3.046 -1.759 -6.754) 7.615 2.236 ( 6.094 3.519 0.234) 7.041 2.248 ( 6.119 3.533 -0.235) 7.070 2.943 ( 7.972 4.603 0.263) 9.209 2.956 ( 7.724 4.459 -0.256) 8.922 3.062 ( 5.258 3.036 7.581) 9.713 3.412 ( -1.392 -0.804 -8.383) 8.536 3.907 ( 10.841 6.259 4.799) 13.406 4.050 ( 8.866 5.119 -2.081) 10.447 5.145 ( 18.282 10.555 0.438) 21.114 5.160 ( 16.935 9.777 -0.189) 19.556 7.867 ( 5.457 3.151 5.811) 8.572 8.042 ( 11.789 6.807 1.756) 13.726 8.105 ( 8.945 5.165 -4.181) 11.143 8.129 ( 12.430 7.176 -1.911) 14.480 9.589 ( -3.725 -2.151 8.506) 9.532 10.021 ( -6.297 -3.636 1.825) 7.497 10.103 ( -5.298 -3.059 -1.671) 6.342 10.115 ( -19.578 -11.303 -14.982) 27.121 11.078 ( -6.227 -3.595 7.961) 10.727 11.321 ( -15.618 -9.017 -3.674) 18.405 14.491 ( -1.216 -0.702 4.614) 4.823 14.691 ( -1.462 -0.844 -3.924) 4.272 ======================= Grid point 314 (41/99) ======================= q-point: ( 0.41 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 0.911 0.526 3.569) 3.721 1.888 ( -0.912 -0.526 -3.872) 4.013 2.346 ( 3.686 2.128 0.345) 4.270 2.362 ( 3.941 2.276 -0.351) 4.565 3.087 ( 4.820 2.783 0.192) 5.569 3.096 ( 4.738 2.735 -0.182) 5.474 3.137 ( 1.494 0.863 4.487) 4.807 3.349 ( -3.448 -1.991 -4.718) 6.174 4.114 ( 7.230 4.174 2.466) 8.705 4.203 ( 4.943 2.854 -1.474) 5.895 5.468 ( 10.423 6.018 0.569) 12.049 5.483 ( 11.708 6.759 -0.132) 13.519 8.031 ( 7.909 4.566 9.418) 13.119 8.299 ( 10.577 6.106 2.060) 12.385 8.399 ( 15.948 9.208 -5.651) 19.263 8.402 ( 11.398 6.581 -2.330) 13.366 9.506 ( -3.509 -2.026 1.011) 4.177 9.676 ( -18.615 -10.747 -6.237) 22.382 9.869 ( -6.847 -3.953 2.197) 8.206 9.966 ( -6.557 -3.786 -1.927) 7.813 10.989 ( -2.454 -1.417 1.220) 3.085 11.035 ( -9.576 -5.529 -0.515) 11.070 14.442 ( -2.686 -1.551 4.839) 5.748 14.649 ( -2.030 -1.172 -3.998) 4.634 ======================= Grid point 315 (42/99) ======================= q-point: ( 0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( -0.289 -0.167 3.678) 3.693 1.887 ( 0.276 0.160 -3.618) 3.632 2.402 ( 1.257 0.726 0.425) 1.512 2.422 ( 1.341 0.774 -0.434) 1.608 3.148 ( -0.044 -0.026 2.929) 2.930 3.160 ( 1.619 0.935 0.171) 1.877 3.168 ( 1.600 0.924 -0.159) 1.854 3.285 ( -1.722 -0.994 -2.945) 3.553 4.224 ( 2.517 1.453 1.393) 3.223 4.277 ( 1.626 0.939 -0.871) 2.070 5.627 ( 3.605 2.082 1.166) 4.323 5.664 ( 4.139 2.390 -0.486) 4.804 8.172 ( 3.721 2.148 13.002) 13.693 8.484 ( 4.866 2.809 2.353) 6.091 8.604 ( 5.356 3.092 -2.747) 6.767 8.757 ( 13.700 7.910 -10.348) 18.904 9.295 ( -13.500 -7.794 0.611) 15.601 9.449 ( -1.712 -0.988 -4.847) 5.234 9.742 ( -3.527 -2.036 2.284) 4.670 9.840 ( -3.629 -2.095 -1.889) 4.597 10.880 ( -3.435 -1.983 2.078) 4.477 10.965 ( -0.494 -0.285 -1.521) 1.624 14.391 ( -1.350 -0.780 5.225) 5.453 14.613 ( -0.941 -0.543 -4.220) 4.358 ======================= Grid point 325 (43/99) ======================= q-point: ( 0.06 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 4.473 7.748 28.278) 29.660 1.042 ( 12.472 21.602 5.617) 25.568 1.365 ( 8.940 15.485 -10.206) 20.588 1.692 ( 17.438 30.203 7.474) 35.667 1.706 ( 11.092 19.212 -11.548) 25.010 1.721 ( 8.794 15.232 7.419) 19.089 1.919 ( 5.100 8.834 -2.841) 10.589 2.085 ( 13.337 23.100 6.078) 27.357 2.303 ( 15.017 26.010 -2.822) 30.167 2.450 ( 5.901 10.220 -27.428) 29.859 3.396 ( -3.509 -6.078 17.170) 18.549 3.657 ( -2.707 -4.689 2.322) 5.891 6.865 ( 7.210 12.488 0.031) 14.420 6.867 ( 6.344 10.988 -0.017) 12.688 8.167 ( 26.855 46.515 7.907) 54.289 8.578 ( 1.446 2.504 -8.858) 9.318 9.946 ( -16.271 -28.183 2.641) 32.650 10.403 ( 1.081 1.872 -22.755) 22.858 10.527 ( -2.319 -4.017 0.336) 4.651 10.557 ( -1.140 -1.974 -3.591) 4.253 13.228 ( -15.757 -27.292 14.071) 34.513 13.580 ( -13.004 -22.523 -4.819) 26.451 14.108 ( 1.693 2.933 4.709) 5.801 14.363 ( 5.143 8.908 -7.176) 12.542 ======================= Grid point 326 (44/99) ======================= q-point: ( 0.12 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 6.929 7.823 21.037) 23.489 1.442 ( 12.049 16.477 3.444) 20.701 1.640 ( 7.829 11.302 -5.662) 14.869 1.963 ( 5.152 5.238 -19.010) 20.380 2.006 ( 11.216 15.825 4.320) 19.872 2.139 ( 8.433 12.143 -2.041) 14.924 2.323 ( 20.561 22.689 3.015) 30.768 2.437 ( 10.434 10.977 1.454) 15.214 2.879 ( 19.186 21.599 -4.862) 29.295 2.928 ( 25.525 27.211 -3.202) 37.446 3.395 ( 6.656 7.124 10.552) 14.367 3.612 ( 0.096 -0.086 -0.997) 1.006 7.127 ( 9.507 13.750 0.710) 16.731 7.159 ( 10.472 15.741 -0.663) 18.918 8.400 ( -10.965 -12.805 6.835) 18.191 8.773 ( 3.405 3.776 -11.417) 12.498 9.493 ( -5.014 -6.658 21.758) 23.300 10.388 ( -1.404 -6.345 -5.366) 8.427 10.435 ( -3.895 -3.487 0.155) 5.231 10.601 ( 3.027 5.222 -23.033) 23.811 12.656 ( -21.668 -23.975 13.760) 35.123 13.072 ( -20.083 -22.240 -6.481) 30.658 14.192 ( 4.258 3.936 6.714) 8.871 14.514 ( 4.940 4.066 -7.253) 9.672 ======================= Grid point 327 (45/99) ======================= q-point: ( 0.18 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 7.535 6.928 14.760) 17.962 1.764 ( 9.420 12.919 1.887) 16.100 1.863 ( 6.454 10.352 -2.446) 12.442 2.034 ( 1.154 0.500 -20.643) 20.681 2.355 ( 11.015 15.900 1.631) 19.411 2.419 ( 9.155 13.763 -1.139) 16.569 2.671 ( 7.352 5.804 11.057) 14.491 2.842 ( 18.566 15.960 -0.378) 24.486 3.297 ( 13.782 12.113 1.582) 18.417 3.499 ( 8.932 7.792 -7.776) 14.176 3.772 ( 20.729 18.040 4.396) 27.829 3.842 ( 23.965 20.597 -0.001) 31.600 7.431 ( 9.362 15.011 1.401) 17.746 7.497 ( 9.722 17.293 -1.353) 19.885 8.080 ( -10.929 -11.415 6.317) 17.019 8.457 ( -17.109 -16.752 -11.437) 26.536 9.608 ( 6.499 4.504 21.750) 23.143 10.286 ( -2.710 -6.198 -0.900) 6.824 10.337 ( -4.188 -2.415 -0.188) 4.838 10.667 ( 0.404 0.419 -25.021) 25.028 12.052 ( -23.450 -20.484 15.168) 34.635 12.504 ( -22.396 -19.337 -7.003) 30.406 14.315 ( 5.757 2.691 6.532) 9.114 14.608 ( 4.095 -0.163 -6.015) 7.278 ======================= Grid point 328 (46/99) ======================= q-point: ( 0.24 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 6.513 5.181 10.145) 13.122 2.017 ( 4.396 7.297 -3.802) 9.329 2.022 ( 1.634 2.672 -9.970) 10.451 2.066 ( 4.674 9.807 -1.742) 11.003 2.671 ( 8.532 14.741 0.635) 17.044 2.698 ( 7.818 13.571 -0.399) 15.667 2.834 ( 6.822 4.872 12.670) 15.192 3.244 ( 13.118 9.220 -6.886) 17.450 3.601 ( 4.667 3.530 0.770) 5.902 3.648 ( 13.515 9.711 -0.933) 16.668 4.394 ( 25.117 18.984 1.658) 31.528 4.455 ( 23.784 18.349 -0.969) 30.055 7.719 ( 7.640 13.673 1.746) 15.759 7.797 ( 4.797 10.271 -1.073) 11.387 7.867 ( -2.255 0.974 3.563) 4.327 8.097 ( -8.367 -8.659 -6.143) 13.518 9.676 ( -0.181 -0.382 16.482) 16.488 10.184 ( -3.231 -4.523 0.457) 5.577 10.250 ( -3.877 -1.517 -0.949) 4.270 10.599 ( -6.485 -5.036 -25.980) 27.246 11.505 ( -19.445 -14.839 17.748) 30.221 11.963 ( -21.150 -15.161 -6.536) 26.831 14.418 ( 4.789 -0.602 5.290) 7.161 14.652 ( 3.210 -3.496 -4.653) 6.646 ======================= Grid point 329 (47/99) ======================= q-point: ( 0.29 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 4.686 3.253 6.502) 8.650 1.962 ( -2.668 -2.843 -9.020) 9.826 2.219 ( 4.329 10.186 0.392) 11.075 2.237 ( 3.437 10.079 -0.341) 10.654 2.926 ( 5.298 13.484 0.377) 14.492 2.940 ( 5.071 13.277 -0.252) 14.215 2.995 ( 6.468 4.194 9.260) 12.049 3.410 ( 1.711 0.738 -10.537) 10.700 3.781 ( 10.599 6.150 6.136) 13.704 3.938 ( 10.635 6.349 -2.095) 12.562 4.936 ( 19.995 13.702 0.811) 24.252 4.970 ( 18.643 13.369 -0.605) 22.949 7.796 ( 3.680 -1.314 3.702) 5.383 7.917 ( 7.757 0.685 -0.584) 7.809 8.080 ( 4.137 12.369 -1.423) 13.119 8.105 ( 5.920 17.887 -1.585) 18.908 9.627 ( -3.206 -2.156 11.454) 12.088 10.075 ( -5.388 -4.137 0.819) 6.842 10.164 ( -5.149 -1.677 -2.334) 5.897 10.336 ( -15.809 -8.273 -18.526) 25.722 11.154 ( -9.158 -7.352 13.065) 17.568 11.509 ( -17.518 -10.734 -5.094) 21.167 14.456 ( 2.298 -3.833 4.444) 6.302 14.651 ( 2.099 -5.648 -3.846) 7.148 ======================= Grid point 330 (48/99) ======================= q-point: ( 0.35 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 2.298 1.381 3.912) 4.742 1.896 ( -1.625 -2.263 -4.711) 5.473 2.362 ( 1.414 9.239 0.276) 9.351 2.374 ( 1.543 9.155 -0.201) 9.286 3.096 ( 2.885 4.475 3.493) 6.368 3.117 ( 1.528 12.238 0.319) 12.337 3.133 ( 2.153 10.341 1.914) 10.735 3.385 ( -2.791 -1.715 -6.310) 7.110 4.010 ( 9.506 4.059 3.509) 10.915 4.128 ( 6.891 2.774 -1.862) 7.658 5.335 ( 14.390 8.640 0.243) 16.786 5.341 ( 12.783 8.547 -0.008) 15.377 7.917 ( 8.993 2.143 6.037) 11.041 8.117 ( 15.471 1.037 -1.828) 15.613 8.331 ( 6.716 16.860 -0.448) 18.154 8.374 ( 5.886 16.715 -1.746) 17.807 9.551 ( -3.223 -1.571 5.068) 6.208 9.852 ( -14.534 -10.584 -5.021) 18.667 9.998 ( -10.896 -2.301 -2.554) 11.426 10.059 ( -8.967 -1.830 -1.930) 9.353 11.014 ( -2.897 -2.979 4.430) 6.074 11.169 ( -12.687 -6.323 -2.555) 14.404 14.428 ( 0.179 -5.413 4.378) 6.964 14.618 ( 1.217 -6.408 -3.702) 7.500 ======================= Grid point 331 (49/99) ======================= q-point: ( 0.41 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( -0.075 -0.193 3.288) 3.295 1.874 ( 0.644 -0.982 -3.404) 3.601 2.448 ( -1.280 8.152 0.326) 8.258 2.462 ( -0.916 7.722 -0.258) 7.780 3.141 ( 0.731 0.181 3.203) 3.290 3.229 ( -1.741 10.747 -0.133) 10.888 3.241 ( -2.388 11.606 0.056) 11.850 3.315 ( -3.291 -0.707 -3.321) 4.729 4.165 ( 5.772 0.999 1.801) 6.128 4.233 ( 3.997 0.080 -1.138) 4.157 5.569 ( 6.793 4.105 0.642) 7.963 5.588 ( 8.207 3.738 -0.212) 9.021 8.091 ( 7.808 1.973 9.519) 12.469 8.410 ( 14.337 3.718 -1.238) 14.863 8.581 ( 4.192 10.883 -3.103) 12.068 8.629 ( 7.595 12.666 -2.430) 14.967 9.487 ( -11.896 -2.225 -1.303) 12.172 9.514 ( -6.547 0.043 -1.394) 6.694 9.811 ( -8.241 -2.926 0.902) 8.792 9.888 ( -7.336 -4.392 -1.988) 8.778 10.956 ( -5.989 -1.338 0.271) 6.143 10.974 ( -2.118 -1.179 -0.008) 2.424 14.375 ( 0.037 -5.007 4.741) 6.895 14.578 ( 1.396 -5.919 -3.908) 7.229 ======================= Grid point 332 (50/99) ======================= q-point: ( 0.47 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 0.091 -0.157 3.561) 3.566 1.878 ( 0.594 -1.030 -3.518) 3.714 2.477 ( -3.906 6.766 0.345) 7.820 2.492 ( -3.565 6.176 -0.283) 7.137 3.145 ( 0.091 -0.158 2.577) 2.584 3.265 ( -1.685 2.918 -2.207) 4.028 3.274 ( -6.018 10.424 0.196) 12.038 3.286 ( -3.990 6.911 -0.645) 8.007 4.219 ( 1.127 -1.952 1.251) 2.578 4.267 ( 1.140 -1.974 -0.785) 2.411 5.647 ( 0.080 -0.139 0.938) 0.951 5.677 ( 0.647 -1.121 -0.388) 1.351 8.174 ( 0.939 -1.627 11.459) 11.612 8.584 ( -3.366 5.830 3.182) 7.446 8.657 ( 0.597 -1.034 -7.344) 7.440 8.789 ( 1.747 -3.026 -6.754) 7.604 9.306 ( -6.451 11.174 3.722) 13.428 9.508 ( -4.273 7.402 -5.245) 10.028 9.713 ( 0.664 -1.150 1.349) 1.893 9.783 ( 2.042 -3.536 -1.570) 4.375 10.888 ( -1.515 2.624 1.716) 3.481 10.962 ( 0.050 -0.087 -1.427) 1.431 14.348 ( 2.034 -3.524 4.959) 6.414 14.559 ( 2.806 -4.860 -4.041) 6.915 ======================= Grid point 344 (51/99) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 5.139 8.901 15.481) 18.582 1.753 ( 8.726 15.114 2.033) 17.570 1.866 ( 6.816 11.805 -2.858) 13.928 2.024 ( 0.803 1.391 -20.898) 20.960 2.348 ( 10.569 18.305 1.877) 21.220 2.417 ( 8.955 15.510 -1.130) 17.946 2.632 ( 4.947 8.569 9.839) 13.954 2.756 ( 12.324 21.345 0.254) 24.649 3.237 ( 9.050 15.675 1.783) 18.188 3.444 ( 10.320 17.875 -7.845) 22.081 3.695 ( 8.780 15.208 3.904) 17.990 3.733 ( 15.068 26.098 0.833) 30.147 7.433 ( 9.733 16.858 1.655) 19.536 7.510 ( 11.122 19.264 -1.561) 22.299 8.117 ( -8.517 -14.751 6.754) 18.324 8.523 ( -12.386 -21.453 -12.591) 27.788 9.568 ( 4.468 7.740 22.180) 23.913 10.270 ( -3.149 -5.454 -2.280) 6.697 10.364 ( -2.164 -3.748 -0.125) 4.330 10.663 ( 0.502 0.870 -23.067) 23.089 12.156 ( -15.397 -26.668 14.724) 34.132 12.604 ( -14.443 -25.016 -7.008) 29.724 14.275 ( 2.405 4.165 6.392) 7.999 14.566 ( 0.727 1.260 -6.053) 6.225 ======================= Grid point 345 (52/99) ======================= q-point: ( 0.18 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 5.333 6.827 10.961) 13.971 2.022 ( -0.366 -0.662 -16.258) 16.275 2.029 ( 6.795 13.333 0.633) 14.978 2.094 ( 5.762 12.547 -1.671) 13.908 2.694 ( 8.795 17.963 0.929) 20.022 2.710 ( 7.885 14.015 2.118) 16.220 2.792 ( 5.681 8.643 10.350) 14.632 3.136 ( 11.693 13.630 -4.367) 18.482 3.545 ( 10.630 12.947 -0.375) 16.756 3.578 ( 2.592 3.001 -2.241) 4.554 4.215 ( 20.259 24.633 2.199) 31.970 4.288 ( 19.386 23.905 -1.091) 30.797 7.740 ( 6.676 13.586 2.170) 15.293 7.822 ( -0.566 0.518 -0.006) 0.767 7.924 ( 3.299 10.588 2.063) 11.280 8.148 ( -8.699 -11.483 -6.748) 15.908 9.668 ( 1.470 1.590 16.830) 16.969 10.182 ( -1.858 -3.804 -0.309) 4.245 10.295 ( -2.687 -1.545 -0.840) 3.211 10.625 ( -3.000 -4.878 -24.048) 24.721 11.647 ( -16.694 -20.541 17.247) 31.592 12.121 ( -16.558 -19.520 -6.999) 26.536 14.342 ( 2.852 -0.037 5.072) 5.819 14.568 ( 1.179 -3.762 -4.549) 6.020 ======================= Grid point 346 (53/99) ======================= q-point: ( 0.24 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 4.431 4.461 7.283) 9.621 1.972 ( -2.189 -3.240 -10.856) 11.539 2.267 ( 4.749 13.880 0.752) 14.689 2.302 ( 3.514 13.630 -0.717) 14.094 2.914 ( 6.803 5.675 10.019) 13.374 3.004 ( 6.028 18.481 0.223) 19.441 3.019 ( 4.935 16.731 0.513) 17.451 3.371 ( 4.966 3.577 -11.005) 12.592 3.688 ( 6.919 5.698 5.968) 10.768 3.833 ( 9.958 8.757 -1.928) 13.400 4.758 ( 18.686 17.913 1.192) 25.913 4.809 ( 17.652 17.531 -0.977) 24.897 7.731 ( 0.557 -4.069 1.773) 4.474 7.802 ( 1.629 -6.617 -0.993) 6.886 8.169 ( 3.935 16.807 0.003) 17.262 8.220 ( 5.132 21.451 -1.789) 22.128 9.653 ( -2.324 -2.172 12.933) 13.318 10.122 ( -3.120 -1.384 0.426) 3.440 10.243 ( -4.043 1.351 -2.345) 4.865 10.458 ( -8.525 -9.030 -21.238) 24.603 11.236 ( -11.563 -12.526 17.129) 24.166 11.680 ( -16.093 -13.726 -6.335) 22.080 14.365 ( 2.564 -4.571 3.935) 6.554 14.539 ( 2.175 -7.612 -3.473) 8.645 ======================= Grid point 347 (54/99) ======================= q-point: ( 0.29 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 2.958 2.377 4.298) 5.733 1.900 ( -2.123 -3.416 -5.791) 7.051 2.455 ( 1.555 13.666 0.479) 13.763 2.473 ( 0.759 13.764 -0.253) 13.787 3.055 ( 4.733 2.762 6.907) 8.817 3.247 ( 1.499 16.959 -0.350) 17.029 3.255 ( 2.303 18.544 0.211) 18.688 3.408 ( -0.656 0.458 -8.173) 8.212 3.888 ( 9.230 4.497 5.050) 11.442 4.039 ( 7.061 4.053 -2.228) 8.441 5.181 ( 14.699 11.039 0.690) 18.396 5.212 ( 13.517 11.015 -0.608) 17.447 7.787 ( 7.477 0.823 2.146) 7.823 7.860 ( 11.986 -3.750 -0.866) 12.589 8.425 ( 4.491 18.959 0.880) 19.504 8.492 ( 3.069 20.128 -1.906) 20.450 9.576 ( -2.687 -3.361 8.253) 9.307 9.984 ( -10.978 -6.734 -4.698) 13.709 10.147 ( -8.511 0.856 -4.156) 9.510 10.235 ( -10.461 0.258 -4.721) 11.480 11.024 ( -3.549 -6.111 9.400) 11.760 11.322 ( -13.285 -8.361 -4.696) 16.385 14.343 ( 1.882 -7.257 3.508) 8.277 14.498 ( 2.941 -9.611 -3.062) 10.507 ======================= Grid point 348 (55/99) ======================= q-point: ( 0.35 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 0.625 0.427 2.715) 2.818 1.851 ( 0.028 -2.265 -3.177) 3.902 2.583 ( -1.679 12.830 0.331) 12.944 2.592 ( -2.195 13.041 -0.029) 13.225 3.125 ( 1.694 0.919 3.893) 4.344 3.314 ( -2.153 -0.480 -3.997) 4.565 3.441 ( -2.216 18.883 0.305) 19.015 3.463 ( -3.541 17.535 -0.909) 17.912 4.059 ( 7.510 0.894 2.660) 8.018 4.156 ( 4.632 0.050 -1.619) 4.907 5.470 ( 10.354 4.885 0.270) 11.452 5.480 ( 8.966 5.263 -0.153) 10.398 7.963 ( 9.733 3.026 4.301) 11.063 8.109 ( 18.992 -1.352 -1.707) 19.117 8.662 ( 2.867 14.017 0.212) 14.309 8.704 ( 1.362 14.873 -1.535) 15.014 9.531 ( 0.808 -0.711 2.855) 3.051 9.693 ( -12.039 -5.789 -2.944) 13.678 9.992 ( -13.106 3.334 -0.777) 13.545 10.054 ( -13.749 2.545 -1.540) 14.067 10.962 ( 0.034 -2.290 2.891) 3.689 11.079 ( -8.796 -2.909 -2.164) 9.514 14.297 ( 1.557 -7.521 3.630) 8.495 14.456 ( 3.479 -9.835 -3.119) 10.889 ======================= Grid point 349 (56/99) ======================= q-point: ( 0.41 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( -0.278 -0.368 2.893) 2.929 1.849 ( 1.260 -1.615 -2.985) 3.621 2.647 ( -4.473 10.996 0.262) 11.874 2.652 ( -5.245 12.179 0.040) 13.261 3.144 ( 0.057 0.439 2.393) 2.433 3.269 ( -0.979 -1.362 -2.986) 3.425 3.540 ( -7.518 18.245 0.217) 19.734 3.545 ( -8.249 18.746 -0.007) 20.481 4.152 ( 4.190 -2.175 1.341) 4.908 4.204 ( 3.025 -2.997 -0.898) 4.352 5.617 ( 3.824 0.468 0.218) 3.858 5.621 ( 4.868 -0.447 -0.012) 4.888 8.122 ( 4.883 1.423 6.854) 8.536 8.417 ( 17.678 -3.245 -5.044) 18.668 8.716 ( -5.461 1.532 1.020) 5.763 8.816 ( -0.597 5.882 -1.246) 6.042 9.581 ( -1.377 9.167 0.577) 9.287 9.613 ( 6.139 4.162 -1.063) 7.493 9.769 ( -16.157 3.830 0.574) 16.614 9.832 ( -14.674 2.883 -2.134) 15.106 10.955 ( 0.259 -0.451 0.164) 0.545 10.966 ( -4.160 1.764 -0.211) 4.523 14.261 ( 2.404 -6.317 3.867) 7.787 14.429 ( 4.353 -9.070 -3.283) 10.582 ======================= Grid point 362 (57/99) ======================= q-point: ( 0.18 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 3.211 5.562 7.549) 9.911 1.975 ( -1.931 -3.344 -11.571) 12.199 2.299 ( 7.816 13.537 0.955) 15.660 2.346 ( 7.373 12.771 -1.029) 14.783 2.880 ( 4.007 6.940 11.027) 13.632 3.051 ( 10.301 17.842 -0.014) 20.602 3.066 ( 9.183 15.905 0.270) 18.368 3.340 ( 3.733 6.466 -10.325) 12.742 3.659 ( 3.533 6.120 5.116) 8.724 3.789 ( 6.692 11.591 -1.831) 13.509 4.682 ( 13.073 22.643 1.366) 26.182 4.741 ( 12.623 21.864 -1.122) 25.271 7.706 ( -2.417 -4.186 1.050) 4.946 7.753 ( -4.179 -7.237 -0.876) 8.403 8.225 ( 8.433 14.607 0.458) 16.873 8.290 ( 10.755 18.628 -2.034) 21.606 9.662 ( -1.373 -2.378 13.380) 13.659 10.144 ( -0.363 -0.629 0.446) 0.852 10.295 ( 1.006 1.742 -2.017) 2.848 10.475 ( -5.879 -10.183 -22.196) 25.118 11.278 ( -9.622 -16.666 18.259) 26.528 11.754 ( -10.320 -17.875 -6.879) 21.757 14.315 ( -1.421 -2.461 3.605) 4.591 14.476 ( -3.063 -5.306 -3.204) 6.914 ======================= Grid point 363 (58/99) ======================= q-point: ( 0.24 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 2.587 3.318 4.557) 6.202 1.901 ( -2.297 -3.915 -6.568) 7.983 2.545 ( 4.876 14.156 0.841) 14.996 2.578 ( 4.197 14.323 -0.628) 14.939 3.007 ( 4.392 4.215 8.104) 10.135 3.350 ( 2.450 9.362 -2.706) 10.048 3.366 ( 6.528 17.715 0.156) 18.880 3.421 ( 4.655 9.454 -7.805) 13.114 3.808 ( 5.994 6.107 6.575) 10.791 3.984 ( 5.545 6.849 -2.494) 9.158 5.075 ( 11.775 14.222 0.953) 18.488 5.119 ( 11.173 13.801 -0.895) 17.779 7.682 ( 3.661 -3.576 0.386) 5.132 7.701 ( 3.679 1.243 -0.374) 3.902 8.509 ( 6.366 15.847 1.675) 17.160 8.609 ( 6.022 17.514 -2.531) 18.692 9.581 ( -3.116 -5.242 9.949) 11.669 10.072 ( -7.575 -8.185 -6.417) 12.866 10.289 ( -4.918 2.233 -6.852) 8.725 10.360 ( -0.677 4.645 -4.323) 6.382 11.019 ( -5.287 -9.826 14.422) 18.235 11.432 ( -10.557 -11.715 -6.241) 16.960 14.256 ( -0.312 -6.056 2.672) 6.627 14.375 ( -0.452 -8.720 -2.365) 9.047 ======================= Grid point 364 (59/99) ======================= q-point: ( 0.29 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 1.290 1.464 2.327) 3.037 1.833 ( -1.171 -3.332 -3.146) 4.729 2.728 ( 0.605 13.510 1.014) 13.562 2.758 ( -0.040 15.196 -0.363) 15.201 3.102 ( 2.937 2.531 4.497) 5.937 3.333 ( -2.048 -2.487 -5.343) 6.239 3.629 ( 3.062 18.771 0.623) 19.029 3.676 ( 2.493 20.495 -2.023) 20.745 3.954 ( 5.845 2.787 4.750) 8.031 4.104 ( 2.761 3.324 -2.336) 4.912 5.351 ( 9.341 6.014 0.633) 11.128 5.381 ( 8.603 5.851 -0.618) 10.423 7.814 ( 13.471 -0.204 0.945) 13.505 7.843 ( 8.587 5.180 -0.279) 10.032 8.731 ( 3.648 11.133 1.545) 11.817 8.826 ( 1.440 13.068 -2.554) 13.393 9.489 ( -0.409 -5.629 5.951) 8.202 9.787 ( -10.339 -12.554 -5.665) 17.222 10.261 ( -8.647 10.221 -1.545) 13.477 10.347 ( -10.454 10.220 -1.820) 14.733 10.917 ( 1.189 -4.719 7.659) 9.075 11.185 ( -8.186 -5.652 -4.444) 10.895 14.196 ( 1.057 -7.228 2.262) 7.647 14.297 ( 2.365 -10.466 -2.015) 10.917 ======================= Grid point 365 (60/99) ======================= q-point: ( 0.35 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( -0.586 -0.147 1.855) 1.951 1.809 ( 1.201 -2.079 -2.122) 3.204 2.825 ( -2.969 10.902 1.445) 11.391 2.871 ( -4.133 14.907 -0.552) 15.479 3.158 ( 0.258 3.392 1.867) 3.880 3.275 ( -1.658 -2.077 -3.123) 4.101 3.820 ( -1.607 17.174 1.067) 17.282 3.871 ( -4.202 21.617 -1.264) 22.058 4.055 ( 4.461 0.309 2.425) 5.087 4.144 ( -0.122 0.513 -1.522) 1.611 5.512 ( 6.867 -0.887 0.352) 6.933 5.528 ( 6.117 -0.753 -0.333) 6.172 8.048 ( 7.710 5.831 1.289) 9.752 8.089 ( 17.411 -0.092 -0.310) 17.414 8.806 ( -3.265 1.529 1.690) 3.982 8.896 ( -2.830 4.889 -2.419) 6.145 9.487 ( 5.872 -4.686 1.771) 7.719 9.568 ( -1.878 -8.353 -0.628) 8.585 10.167 ( -14.316 12.327 -0.817) 18.909 10.235 ( -17.313 17.379 -2.023) 24.614 10.926 ( 2.137 -1.238 3.378) 4.185 11.054 ( -4.402 0.149 -2.076) 4.870 14.156 ( 2.148 -6.577 2.135) 7.241 14.251 ( 4.439 -10.729 -1.933) 11.771 ======================= Grid point 366 (61/99) ======================= q-point: ( 0.41 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 0.007 -0.013 2.190) 2.190 1.812 ( 1.211 -2.098 -2.303) 3.343 2.851 ( -5.097 8.828 1.623) 10.322 2.908 ( -7.721 13.373 -0.800) 15.463 3.177 ( -2.164 3.748 0.982) 4.438 3.249 ( 0.270 -0.467 -2.161) 2.227 3.894 ( -7.710 13.353 1.414) 15.484 3.943 ( -11.782 20.406 -0.731) 23.575 4.115 ( -1.227 2.126 0.112) 2.457 4.122 ( 2.556 -4.426 -0.201) 5.115 5.566 ( 3.047 -5.278 0.227) 6.098 5.576 ( 2.755 -4.773 -0.193) 5.514 8.154 ( -1.131 1.959 2.597) 3.444 8.284 ( 5.411 -9.373 -2.834) 11.187 8.731 ( -1.132 1.960 3.815) 4.436 8.883 ( -1.182 2.047 -2.851) 3.704 9.531 ( 4.571 -7.917 0.905) 9.187 9.533 ( 4.932 -8.542 0.078) 9.864 10.089 ( -10.494 18.177 -0.283) 20.990 10.159 ( -15.128 26.202 -2.698) 30.376 10.941 ( 0.503 -0.872 2.270) 2.483 11.021 ( -1.871 3.240 -1.130) 3.908 14.142 ( 3.242 -5.616 2.111) 6.819 14.237 ( 5.891 -10.203 -1.928) 11.938 ======================= Grid point 381 (62/99) ======================= q-point: ( 0.24 0.24 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 1.230 2.131 2.214) 3.310 1.827 ( -2.053 -3.556 -3.187) 5.198 2.794 ( 6.164 10.677 1.519) 12.421 2.844 ( 7.189 12.451 -0.767) 14.398 3.086 ( 2.475 4.286 4.875) 6.947 3.338 ( -1.658 -2.871 -5.916) 6.782 3.692 ( 8.429 14.600 0.437) 16.864 3.741 ( 8.238 14.269 -2.831) 16.718 3.932 ( 4.655 8.062 6.242) 11.208 4.109 ( 3.668 6.354 -2.635) 7.796 5.297 ( 4.799 8.312 0.734) 9.626 5.331 ( 4.496 7.787 -0.716) 9.020 7.693 ( 2.948 5.105 2.127) 6.267 7.793 ( 4.638 8.034 -2.143) 9.521 8.754 ( 5.223 9.046 2.096) 10.654 8.882 ( 5.897 10.214 -3.382) 12.270 9.461 ( -3.784 -6.554 7.381) 10.571 9.812 ( -9.045 -15.667 -6.618) 19.263 10.402 ( 4.063 7.038 -2.695) 8.562 10.505 ( 4.038 6.994 -3.768) 8.912 10.866 ( -2.836 -4.912 12.363) 13.602 11.229 ( -5.053 -8.751 -5.541) 11.524 14.148 ( -2.739 -4.745 1.576) 5.701 14.218 ( -4.084 -7.074 -1.399) 8.287 ======================= Grid point 382 (63/99) ======================= q-point: ( 0.29 0.24 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( -0.296 0.723 0.807) 1.124 1.774 ( -0.055 -2.645 -1.200) 2.905 2.930 ( 0.449 5.861 3.012) 6.605 3.045 ( 1.204 13.264 -1.718) 13.429 3.195 ( 2.922 8.138 1.161) 8.724 3.284 ( -1.439 -1.681 -2.822) 3.586 3.872 ( 2.199 2.164 1.082) 3.269 3.912 ( 5.489 2.537 -0.722) 6.090 4.164 ( 3.320 20.441 2.037) 20.809 4.251 ( 1.236 14.151 -1.659) 14.302 5.401 ( 3.810 -1.059 0.503) 3.986 5.425 ( 3.415 -1.483 -0.497) 3.756 7.871 ( 10.656 6.223 2.630) 12.617 7.994 ( 7.644 10.086 -2.591) 12.918 8.854 ( -0.211 2.228 1.877) 2.921 8.990 ( -1.912 4.026 -4.145) 6.086 9.360 ( 1.001 -7.296 4.673) 8.722 9.526 ( -6.327 -13.505 -1.143) 14.958 10.468 ( -6.861 9.226 -2.026) 11.675 10.580 ( -4.405 10.879 -4.733) 12.655 10.866 ( 3.847 1.099 8.566) 9.455 11.106 ( -2.881 -2.287 -3.144) 4.838 14.079 ( -0.040 -4.590 0.640) 4.634 14.108 ( 0.161 -8.596 -0.583) 8.617 ======================= Grid point 383 (64/99) ======================= q-point: ( 0.35 0.24 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( -0.817 -0.021 1.160) 1.419 1.770 ( 1.330 -1.835 -1.296) 2.611 2.958 ( -1.227 2.800 3.229) 4.447 3.129 ( -3.340 8.412 -4.387) 10.058 3.272 ( -2.041 4.778 1.117) 5.314 3.300 ( -2.603 10.847 -0.367) 11.161 3.895 ( 3.427 -5.507 2.081) 6.812 3.978 ( 4.597 -5.422 -1.511) 7.267 4.357 ( -7.067 23.308 0.573) 24.362 4.384 ( -7.401 21.100 -0.566) 22.368 5.425 ( 4.993 -8.149 0.307) 9.562 5.439 ( 4.799 -8.449 -0.297) 9.722 8.110 ( 9.558 2.193 1.768) 9.964 8.193 ( 2.919 8.413 -1.851) 9.096 8.798 ( -5.125 -0.624 2.143) 5.590 8.930 ( -4.066 -0.447 -4.493) 6.076 9.350 ( 5.695 -8.689 2.134) 10.606 9.375 ( 2.177 -10.550 2.544) 11.068 10.417 ( -9.335 12.032 0.213) 15.230 10.589 ( -8.468 14.085 -7.934) 18.250 10.937 ( 0.389 3.725 6.467) 7.473 11.076 ( -1.307 1.813 -0.944) 2.427 14.052 ( 1.601 -3.926 0.050) 4.240 14.055 ( 3.643 -8.918 -0.072) 9.633 ======================= Grid point 399 (65/99) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( -0.647 -1.121 0.050) 1.295 1.737 ( -0.051 -0.089 -0.197) 0.223 2.978 ( 0.271 0.470 3.535) 3.576 3.178 ( 0.093 0.161 -5.813) 5.816 3.358 ( 5.271 9.129 2.070) 10.743 3.391 ( 5.856 10.142 -0.146) 11.712 3.820 ( -2.848 -4.932 1.839) 5.985 3.893 ( -1.990 -3.447 -1.284) 4.182 4.561 ( 10.648 18.443 0.425) 21.301 4.582 ( 9.737 16.866 -0.491) 19.481 5.315 ( -4.124 -7.143 0.318) 8.255 5.330 ( -4.415 -7.646 -0.290) 8.834 8.036 ( 5.418 9.384 3.578) 11.411 8.211 ( 6.294 10.901 -3.887) 13.174 8.848 ( -1.189 -2.059 0.493) 2.428 8.985 ( -2.618 -4.534 -6.501) 8.347 9.233 ( -2.621 -4.539 4.838) 7.133 9.295 ( -5.265 -9.120 3.892) 11.226 10.584 ( 1.545 2.677 -2.079) 3.725 10.682 ( 0.817 1.415 -5.242) 5.491 10.987 ( 4.639 8.036 4.952) 10.518 11.093 ( 0.333 0.577 -0.038) 0.667 13.974 ( -2.791 -4.834 0.947) 5.661 14.019 ( -1.007 -1.744 -0.925) 2.216 ======================= Grid point 400 (66/99) ======================= q-point: ( 0.35 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( -0.341 0.590 0.415) 0.798 1.739 ( 0.761 -1.319 -0.478) 1.596 2.979 ( -0.129 0.223 3.387) 3.397 3.170 ( 0.068 -0.117 -5.241) 5.243 3.474 ( -6.457 11.184 1.820) 13.041 3.517 ( -5.259 9.109 -0.463) 10.528 3.745 ( 4.935 -8.548 2.374) 10.152 3.841 ( 4.044 -7.004 -1.748) 8.275 4.785 ( -11.014 19.078 0.061) 22.029 4.791 ( -10.694 18.522 -0.165) 21.388 5.204 ( 7.746 -13.417 0.187) 15.494 5.211 ( 7.963 -13.792 -0.108) 15.926 8.151 ( -0.833 1.443 3.968) 4.304 8.340 ( -2.994 5.186 -4.122) 7.270 8.819 ( -1.520 2.633 -1.261) 3.292 8.900 ( 1.386 -2.401 -6.317) 6.899 9.196 ( 3.111 -5.389 6.227) 8.803 9.201 ( 3.327 -5.763 4.288) 7.917 10.603 ( -3.844 6.659 -1.489) 7.832 10.694 ( 0.527 -0.912 -5.802) 5.896 11.070 ( -3.560 6.166 3.363) 7.875 11.108 ( -0.546 0.945 1.104) 1.552 13.926 ( 2.127 -3.685 1.660) 4.567 14.003 ( 0.694 -1.202 -1.589) 2.110 ======================= Grid point 614 (67/99) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 0.000 -0.000 -16.292) 16.292 0.648 ( -0.000 0.000 -16.292) 16.292 0.648 ( -0.000 0.000 16.292) 16.292 0.648 ( 0.000 0.000 16.292) 16.292 1.643 ( -0.000 0.000 -42.083) 42.083 1.643 ( 0.000 -0.000 42.083) 42.083 1.657 ( 0.000 -0.000 -6.395) 6.395 1.657 ( 0.000 -0.000 -6.395) 6.395 1.657 ( 0.000 -0.000 6.395) 6.395 1.657 ( 0.000 0.000 6.395) 6.395 4.130 ( -0.000 0.000 -18.528) 18.528 4.130 ( 0.000 0.000 18.528) 18.528 6.628 ( 0.000 0.000 -0.939) 0.939 6.628 ( -0.000 0.000 -0.939) 0.939 6.628 ( 0.000 0.000 0.939) 0.939 6.628 ( 0.000 -0.000 0.939) 0.939 10.626 ( 0.000 0.000 -0.627) 0.627 10.626 ( 0.000 -0.000 -0.627) 0.627 10.626 ( 0.000 0.000 0.627) 0.627 10.626 ( 0.000 -0.000 0.627) 0.627 14.030 ( 0.000 0.000 -0.978) 0.978 14.030 ( -0.000 0.000 0.978) 0.978 14.099 ( 0.000 0.000 -0.107) 0.107 14.099 ( -0.000 0.000 0.107) 0.107 ======================= Grid point 616 (68/99) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 16.914 9.765 -12.340) 23.103 0.878 ( 16.914 9.765 12.340) 23.103 1.104 ( 27.053 15.619 -11.767) 33.381 1.104 ( 27.053 15.619 11.767) 33.381 1.697 ( 7.056 4.074 -37.666) 38.537 1.697 ( 7.056 4.074 37.666) 38.537 1.716 ( 5.267 3.041 -6.204) 8.688 1.716 ( 5.267 3.041 6.204) 8.688 1.863 ( 17.358 10.022 -6.150) 20.965 1.863 ( 17.358 10.022 6.150) 20.965 3.819 ( -15.891 -9.174 -8.193) 20.095 3.819 ( -15.891 -9.174 8.193) 20.095 6.708 ( 7.000 4.042 -0.637) 8.109 6.708 ( 7.000 4.042 0.637) 8.109 7.575 ( 58.599 33.832 -20.916) 70.824 7.575 ( 58.599 33.832 20.916) 70.824 10.372 ( -19.287 -11.135 -1.069) 22.296 10.372 ( -19.287 -11.135 1.069) 22.296 10.593 ( -2.870 -1.657 -0.591) 3.366 10.593 ( -2.870 -1.657 0.591) 3.366 13.825 ( -19.354 -11.174 -5.480) 23.010 13.825 ( -19.354 -11.174 5.480) 23.010 14.126 ( 5.056 2.919 -3.364) 6.738 14.126 ( 5.056 2.919 3.364) 6.738 ======================= Grid point 618 (69/99) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 17.126 9.888 -8.176) 21.399 1.279 ( 17.126 9.888 8.176) 21.399 1.472 ( 6.875 3.969 -24.242) 25.509 1.472 ( 6.875 3.969 24.242) 25.509 1.892 ( 10.304 5.949 -5.215) 12.991 1.892 ( 10.304 5.949 5.215) 12.991 2.074 ( 23.156 13.369 -12.885) 29.681 2.074 ( 23.156 13.369 12.885) 29.681 2.417 ( 30.892 17.836 -3.024) 35.799 2.417 ( 30.892 17.836 3.024) 35.799 3.584 ( -5.314 -3.068 -6.977) 9.291 3.584 ( -5.314 -3.068 6.977) 9.291 6.928 ( 12.013 6.936 -0.147) 13.873 6.928 ( 12.013 6.936 0.147) 13.873 8.522 ( 18.442 10.647 -4.178) 21.701 8.522 ( 18.442 10.647 4.178) 21.701 10.000 ( -7.599 -4.387 -19.141) 21.056 10.000 ( -7.599 -4.387 19.141) 21.056 10.504 ( -4.814 -2.779 -0.439) 5.576 10.504 ( -4.814 -2.779 0.439) 5.576 13.290 ( -26.597 -15.356 -10.258) 32.380 13.290 ( -26.597 -15.356 10.258) 32.380 14.265 ( 6.703 3.870 -8.387) 11.413 14.265 ( 6.703 3.870 8.387) 11.413 ======================= Grid point 620 (70/99) ======================= q-point: ( 0.18 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 4.447 2.568 -23.751) 24.300 1.584 ( 4.447 2.568 23.751) 24.300 1.618 ( 13.030 7.523 -4.599) 15.733 1.618 ( 13.030 7.523 4.599) 15.733 2.166 ( 13.452 7.767 -3.116) 15.843 2.166 ( 13.452 7.767 3.116) 15.843 2.573 ( 20.144 11.630 -1.458) 23.306 2.573 ( 20.144 11.630 1.458) 23.306 3.114 ( 26.231 15.144 -4.510) 30.622 3.114 ( 26.231 15.144 4.510) 30.622 3.599 ( 9.407 5.431 -3.373) 11.374 3.599 ( 9.407 5.431 3.373) 11.374 7.224 ( 13.805 7.970 -1.074) 15.976 7.224 ( 13.805 7.970 1.074) 15.976 8.465 ( -14.993 -8.656 -12.096) 21.119 8.465 ( -14.993 -8.656 12.096) 21.119 10.054 ( 6.482 3.742 -31.487) 32.364 10.054 ( 6.482 3.742 31.487) 32.364 10.388 ( -5.228 -3.018 -0.056) 6.037 10.388 ( -5.228 -3.018 0.056) 6.037 12.673 ( -27.583 -15.925 -12.093) 34.069 12.673 ( -27.583 -15.925 12.093) 34.069 14.413 ( 6.187 3.572 -9.713) 12.057 14.413 ( 6.187 3.572 9.713) 12.057 ======================= Grid point 622 (71/99) ======================= q-point: ( 0.24 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 4.026 2.324 -18.882) 19.446 1.682 ( 4.026 2.324 18.882) 19.446 1.876 ( 10.156 5.864 -2.071) 11.909 1.876 ( 10.156 5.864 2.071) 11.909 2.470 ( 13.065 7.543 -1.429) 15.154 2.470 ( 13.065 7.543 1.429) 15.154 2.945 ( 12.373 7.143 -7.856) 16.304 2.945 ( 12.373 7.143 7.856) 16.304 3.480 ( 11.495 6.637 -3.164) 13.645 3.480 ( 11.495 6.637 3.164) 13.645 4.085 ( 28.008 16.171 -2.112) 32.410 4.085 ( 28.008 16.171 2.112) 32.410 7.530 ( 13.102 7.564 -1.785) 15.234 7.530 ( 13.102 7.564 1.785) 15.234 8.117 ( -13.218 -7.631 -9.049) 17.743 8.117 ( -13.218 -7.631 9.049) 17.743 10.127 ( -0.757 -0.437 -28.371) 28.385 10.127 ( -0.757 -0.437 28.371) 28.385 10.277 ( -4.603 -2.657 -0.666) 5.356 10.277 ( -4.603 -2.657 0.666) 5.356 12.076 ( -24.900 -14.376 -12.635) 31.405 12.076 ( -24.900 -14.376 12.635) 31.405 14.533 ( 4.255 2.456 -8.347) 9.685 14.533 ( 4.255 2.456 8.347) 9.685 ======================= Grid point 624 (72/99) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 2.385 1.377 -13.339) 13.620 1.755 ( 2.385 1.377 13.339) 13.620 2.081 ( 8.142 4.701 -0.764) 9.432 2.081 ( 8.142 4.701 0.764) 9.432 2.740 ( 10.747 6.205 -0.659) 12.428 2.740 ( 10.747 6.205 0.659) 12.428 3.144 ( 6.050 3.493 -12.588) 14.396 3.144 ( 6.050 3.493 12.588) 14.396 3.749 ( 12.006 6.931 -3.474) 14.291 3.749 ( 12.006 6.931 3.474) 14.291 4.684 ( 24.131 13.932 -1.327) 27.895 4.684 ( 24.131 13.932 1.327) 27.895 7.813 ( 12.182 7.033 -2.212) 14.240 7.813 ( 12.182 7.033 2.212) 14.240 7.931 ( -2.702 -1.560 -6.445) 7.161 7.931 ( -2.702 -1.560 6.445) 7.161 10.029 ( -7.428 -4.288 -23.647) 25.154 10.029 ( -7.428 -4.288 23.647) 25.154 10.177 ( -4.529 -2.615 -1.620) 5.475 10.177 ( -4.529 -2.615 1.620) 5.475 11.575 ( -19.189 -11.079 -11.276) 24.862 11.575 ( -19.189 -11.079 11.276) 24.862 14.597 ( 1.337 0.772 -6.698) 6.873 14.597 ( 1.337 0.772 6.698) 6.873 ======================= Grid point 626 (73/99) ======================= q-point: ( 0.35 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 0.827 0.478 -8.126) 8.182 1.790 ( 0.827 0.478 8.126) 8.182 2.242 ( 6.105 3.525 -0.332) 7.058 2.242 ( 6.105 3.525 0.332) 7.058 2.949 ( 7.848 4.531 -0.367) 9.069 2.949 ( 7.848 4.531 0.367) 9.069 3.234 ( 2.009 1.160 -10.119) 10.381 3.234 ( 2.009 1.160 10.119) 10.381 3.993 ( 9.333 5.388 -4.052) 11.513 3.993 ( 9.333 5.388 4.052) 11.513 5.154 ( 17.627 10.177 -0.465) 20.359 5.154 ( 17.627 10.177 0.465) 20.359 7.996 ( 7.833 4.522 -7.126) 11.514 7.996 ( 7.833 4.522 7.126) 11.514 8.085 ( 12.084 6.976 -2.586) 14.191 8.085 ( 12.084 6.976 2.586) 14.191 9.816 ( -10.969 -6.333 -15.391) 19.933 9.816 ( -10.969 -6.333 15.391) 19.933 10.063 ( -5.771 -3.332 -2.465) 7.106 10.063 ( -5.771 -3.332 2.465) 7.106 11.222 ( -12.252 -7.074 -6.888) 15.735 11.222 ( -12.252 -7.074 6.888) 15.735 14.595 ( -1.315 -0.759 -5.998) 6.187 14.595 ( -1.315 -0.759 5.998) 6.187 ======================= Grid point 628 (74/99) ======================= q-point: ( 0.41 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( 0.168 0.097 -5.173) 5.177 1.800 ( 0.168 0.097 5.173) 5.177 2.354 ( 3.813 2.201 -0.492) 4.430 2.354 ( 3.813 2.201 0.492) 4.430 3.092 ( 4.780 2.760 -0.265) 5.526 3.092 ( 4.780 2.760 0.265) 5.526 3.242 ( -0.900 -0.520 -6.306) 6.391 3.242 ( -0.900 -0.520 6.306) 6.391 4.164 ( 5.865 3.386 -2.633) 7.266 4.164 ( 5.865 3.386 2.633) 7.266 5.478 ( 11.135 6.429 -0.448) 12.865 5.478 ( 11.135 6.429 0.448) 12.865 8.237 ( 12.309 7.106 -11.243) 18.122 8.237 ( 12.309 7.106 11.243) 18.122 8.349 ( 10.954 6.324 -3.086) 13.020 8.349 ( 10.954 6.324 3.086) 13.020 9.560 ( -11.217 -6.476 -5.069) 13.909 9.560 ( -11.217 -6.476 5.069) 13.909 9.919 ( -6.669 -3.850 -2.898) 8.227 9.919 ( -6.669 -3.850 2.898) 8.227 11.016 ( -6.315 -3.646 -1.440) 7.433 11.016 ( -6.316 -3.646 1.440) 7.433 14.550 ( -2.309 -1.333 -6.192) 6.742 14.550 ( -2.309 -1.333 6.192) 6.742 ======================= Grid point 630 (75/99) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 0.030 0.017 -5.113) 5.113 1.801 ( 0.030 0.017 5.113) 5.113 2.412 ( 1.299 0.750 -0.607) 1.618 2.412 ( 1.299 0.750 0.607) 1.618 3.164 ( 1.610 0.929 -0.234) 1.873 3.164 ( 1.610 0.929 0.234) 1.873 3.216 ( -0.855 -0.493 -4.110) 4.226 3.216 ( -0.855 -0.493 4.110) 4.226 4.254 ( 2.028 1.171 -1.557) 2.812 4.254 ( 2.028 1.171 1.557) 2.812 5.649 ( 3.914 2.259 -1.084) 4.647 5.649 ( 3.914 2.259 1.084) 4.647 8.478 ( 7.095 4.096 -17.979) 19.757 8.478 ( 7.095 4.096 17.979) 19.757 8.542 ( 5.087 2.937 -3.570) 6.874 8.542 ( 5.087 2.937 3.570) 6.874 9.350 ( -6.108 -3.527 -4.930) 8.605 9.350 ( -6.108 -3.527 4.930) 8.605 9.793 ( -3.554 -2.052 -2.915) 5.034 9.793 ( -3.554 -2.052 2.915) 5.034 10.926 ( -1.893 -1.093 -2.536) 3.348 10.926 ( -1.893 -1.093 2.536) 3.348 14.508 ( -1.119 -0.646 -6.604) 6.729 14.508 ( -1.119 -0.646 6.604) 6.729 ======================= Grid point 650 (76/99) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 10.727 18.579 -9.073) 23.294 1.182 ( 10.727 18.579 9.073) 23.294 1.418 ( 6.017 10.422 -21.306) 24.470 1.418 ( 6.017 10.422 21.306) 24.470 1.841 ( 5.596 9.693 -5.547) 12.492 1.841 ( 5.596 9.693 5.547) 12.492 1.935 ( 12.293 21.292 -19.442) 31.344 1.935 ( 12.293 21.292 19.442) 31.344 2.233 ( 15.902 27.543 -4.069) 32.064 2.233 ( 15.902 27.543 4.069) 32.064 3.623 ( -4.593 -7.955 -6.938) 11.511 3.623 ( -4.593 -7.955 6.938) 11.511 6.866 ( 6.782 11.747 -0.031) 13.564 6.866 ( 6.782 11.747 0.031) 13.564 8.365 ( 18.965 32.848 -12.533) 39.947 8.365 ( 18.965 32.848 12.533) 39.947 10.061 ( -8.690 -15.052 -11.311) 20.737 10.061 ( -8.690 -15.052 11.311) 20.737 10.535 ( -2.366 -4.099 -0.583) 4.769 10.535 ( -2.366 -4.099 0.583) 4.769 13.450 ( -14.595 -25.280 -9.350) 30.651 13.450 ( -14.595 -25.280 9.350) 30.651 14.222 ( 3.621 6.271 -7.301) 10.283 14.222 ( 3.621 6.271 7.301) 10.283 ======================= Grid point 652 (77/99) ======================= q-point: ( 0.12 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 9.369 12.568 -4.330) 16.263 1.525 ( 9.369 12.568 4.330) 16.263 1.549 ( 4.591 5.563 -20.522) 21.752 1.549 ( 4.591 5.563 20.522) 21.752 2.084 ( 9.321 13.432 -3.783) 16.781 2.084 ( 9.321 13.432 3.783) 16.781 2.397 ( 16.700 18.284 -4.328) 25.138 2.397 ( 16.700 18.284 4.328) 25.138 2.868 ( 24.168 26.266 -2.565) 35.785 2.868 ( 24.168 26.266 2.565) 35.785 3.553 ( 1.437 1.321 -5.880) 6.196 3.553 ( 1.437 1.321 5.880) 6.196 7.143 ( 9.986 14.767 -0.983) 17.854 7.143 ( 9.986 14.767 0.983) 17.854 8.566 ( -6.981 -7.931 -10.543) 14.927 8.566 ( -6.981 -7.931 10.543) 14.927 9.976 ( 4.686 2.348 -29.187) 29.653 9.976 ( 4.686 2.348 29.187) 29.653 10.443 ( -3.996 -3.235 -0.995) 5.236 10.443 ( -3.996 -3.235 0.995) 5.236 12.902 ( -21.026 -23.256 -11.620) 33.436 12.902 ( -21.026 -23.256 11.620) 33.436 14.350 ( 4.972 4.361 -9.510) 11.584 14.350 ( 4.972 4.361 9.510) 11.584 ======================= Grid point 654 (78/99) ======================= q-point: ( 0.18 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 3.786 3.134 -20.809) 21.381 1.640 ( 3.786 3.134 20.809) 21.381 1.811 ( 8.132 11.761 -2.984) 14.606 1.811 ( 8.132 11.761 2.984) 14.606 2.390 ( 9.891 14.706 -1.895) 17.824 2.390 ( 9.891 14.706 1.895) 17.824 2.808 ( 13.706 11.605 -3.984) 18.396 2.808 ( 13.706 11.605 3.984) 18.396 3.366 ( 11.463 9.952 -5.924) 16.296 3.366 ( 11.463 9.952 5.924) 16.296 3.829 ( 21.462 18.517 -1.755) 28.400 3.829 ( 21.462 18.517 1.755) 28.400 7.464 ( 9.518 16.161 -1.971) 18.859 7.464 ( 9.518 16.161 1.971) 18.859 8.242 ( -13.247 -13.335 -10.758) 21.657 8.242 ( -13.247 -13.335 10.758) 21.657 10.080 ( 3.759 -1.081 -26.020) 26.312 10.080 ( 3.759 -1.081 26.020) 26.312 10.346 ( -4.714 -1.592 -2.769) 5.694 10.346 ( -4.714 -1.592 2.769) 5.694 12.319 ( -22.515 -19.571 -12.617) 32.391 12.319 ( -22.515 -19.571 12.617) 32.391 14.465 ( 5.051 1.316 -8.769) 10.205 14.465 ( 5.051 1.316 8.769) 10.205 ======================= Grid point 656 (79/99) ======================= q-point: ( 0.24 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( 2.976 1.936 -15.622) 16.020 1.724 ( 2.976 1.936 15.622) 16.020 2.041 ( 6.098 10.820 -1.358) 12.494 2.041 ( 6.098 10.820 1.358) 12.494 2.686 ( 8.097 14.240 -0.827) 16.402 2.686 ( 8.097 14.240 0.827) 16.402 3.068 ( 7.756 5.293 -11.628) 14.946 3.068 ( 7.756 5.293 11.628) 14.946 3.624 ( 11.016 7.980 -1.525) 13.688 3.624 ( 11.016 7.980 1.525) 13.688 4.428 ( 24.187 18.446 -1.792) 30.471 4.428 ( 24.187 18.446 1.792) 30.471 7.760 ( 7.135 13.920 -2.443) 15.832 7.760 ( 7.135 13.920 2.443) 15.832 7.969 ( -5.727 -5.433 -6.839) 10.445 7.969 ( -5.727 -5.433 6.839) 10.445 10.061 ( -2.325 -4.918 -21.445) 22.125 10.061 ( -2.325 -4.918 21.445) 22.125 10.249 ( -5.223 -1.218 -3.424) 6.363 10.249 ( -5.223 -1.218 3.424) 6.363 11.786 ( -20.087 -14.854 -12.449) 27.913 11.786 ( -20.087 -14.854 12.449) 27.913 14.539 ( 4.009 -2.094 -6.991) 8.327 14.539 ( 4.009 -2.094 6.991) 8.327 ======================= Grid point 658 (80/99) ======================= q-point: ( 0.29 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 1.528 0.509 -10.187) 10.313 1.774 ( 1.528 0.509 10.187) 10.313 2.228 ( 3.891 10.165 -0.539) 10.898 2.228 ( 3.891 10.165 0.539) 10.898 2.934 ( 5.106 13.491 -0.408) 14.430 2.934 ( 5.106 13.491 0.408) 14.430 3.199 ( 3.918 2.098 -11.794) 12.604 3.199 ( 3.918 2.098 11.794) 12.604 3.879 ( 10.337 6.084 -4.267) 12.731 3.879 ( 10.337 6.084 4.267) 12.731 4.955 ( 19.303 13.492 -1.009) 23.572 4.955 ( 19.303 13.492 1.009) 23.572 7.874 ( 5.984 -2.184 -3.964) 7.503 7.874 ( 5.984 -2.184 3.964) 7.503 8.075 ( 5.338 17.170 -1.093) 18.014 8.075 ( 5.338 17.170 1.093) 18.014 9.914 ( -7.885 -6.649 -17.859) 20.624 9.914 ( -7.885 -6.649 17.859) 20.624 10.146 ( -6.105 -0.856 -2.699) 6.729 10.146 ( -6.105 -0.856 2.699) 6.729 11.370 ( -14.699 -9.790 -9.746) 20.172 11.370 ( -14.699 -9.790 9.746) 20.172 14.557 ( 2.223 -4.777 -5.832) 7.860 14.557 ( 2.223 -4.777 5.832) 7.860 ======================= Grid point 660 (81/99) ======================= q-point: ( 0.35 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 0.627 -0.310 -5.922) 5.963 1.791 ( 0.627 -0.310 5.922) 5.963 2.368 ( 1.457 9.240 -0.361) 9.361 2.368 ( 1.457 9.240 0.361) 9.361 3.116 ( 1.631 12.073 -0.297) 12.186 3.116 ( 1.631 12.073 0.297) 12.186 3.246 ( 0.415 0.586 -7.903) 7.935 3.246 ( 0.415 0.586 7.903) 7.935 4.078 ( 7.805 3.202 -3.435) 9.109 4.078 ( 7.805 3.202 3.435) 9.109 5.340 ( 13.649 8.571 -0.201) 16.118 5.340 ( 13.649 8.571 0.201) 16.118 8.042 ( 13.525 1.088 -6.258) 14.942 8.042 ( 13.525 1.088 6.258) 14.942 8.340 ( 5.644 17.238 -1.497) 18.200 8.340 ( 5.644 17.238 1.497) 18.200 9.691 ( -10.411 -5.734 -9.633) 15.299 9.691 ( -10.411 -5.734 9.633) 15.299 10.013 ( -8.232 -1.869 -2.573) 8.825 10.013 ( -8.232 -1.869 2.573) 8.825 11.102 ( -8.662 -5.118 -4.544) 11.040 11.102 ( -8.662 -5.118 4.544) 11.040 14.527 ( 0.760 -5.935 -5.674) 8.246 14.527 ( 0.760 -5.935 5.674) 8.246 ======================= Grid point 662 (82/99) ======================= q-point: ( 0.41 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 0.393 -0.564 -4.679) 4.730 1.795 ( 0.393 -0.564 4.679) 4.730 2.455 ( -1.126 7.979 -0.429) 8.070 2.455 ( -1.126 7.979 0.429) 8.070 3.208 ( -0.523 3.020 -2.956) 4.259 3.208 ( -0.523 3.020 2.956) 4.259 3.253 ( -2.730 7.863 -1.941) 8.547 3.253 ( -2.730 7.863 1.941) 8.547 4.203 ( 4.772 0.470 -2.005) 5.197 4.203 ( 4.772 0.470 2.005) 5.197 5.581 ( 7.597 3.877 -0.556) 8.547 5.581 ( 7.597 3.877 0.556) 8.547 8.297 ( 13.819 0.571 -10.636) 17.448 8.297 ( 13.819 0.571 10.636) 17.448 8.574 ( 3.102 13.419 -2.462) 13.992 8.574 ( 3.102 13.419 2.462) 13.992 9.484 ( -9.806 0.154 -1.151) 9.874 9.484 ( -9.806 0.154 1.151) 9.874 9.844 ( -7.249 -4.110 -2.441) 8.683 9.844 ( -7.249 -4.110 2.441) 8.683 10.966 ( -4.067 -1.386 -0.687) 4.351 10.966 ( -4.067 -1.386 0.687) 4.351 14.481 ( 0.790 -5.500 -6.059) 8.221 14.481 ( 0.790 -5.500 6.059) 8.221 ======================= Grid point 664 (83/99) ======================= q-point: ( 0.47 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 0.358 -0.620 -4.964) 5.015 1.795 ( 0.358 -0.620 4.964) 5.015 2.485 ( -3.760 6.513 -0.457) 7.534 2.485 ( -3.760 6.513 0.457) 7.534 3.205 ( 0.093 -0.161 -3.647) 3.651 3.205 ( 0.093 -0.161 3.647) 3.651 3.279 ( -5.860 10.150 -0.302) 11.724 3.279 ( -5.860 10.150 0.302) 11.724 4.246 ( 1.139 -1.973 -1.405) 2.677 4.246 ( 1.139 -1.973 1.405) 2.677 5.665 ( 0.417 -0.721 -0.872) 1.206 5.665 ( 0.417 -0.721 0.872) 1.206 8.438 ( 3.236 -5.604 -15.100) 16.428 8.438 ( 3.236 -5.604 15.100) 16.428 8.667 ( -3.616 6.264 -5.672) 9.192 8.667 ( -3.616 6.264 5.672) 9.192 9.399 ( -5.324 9.221 -5.935) 12.190 9.399 ( -5.324 9.221 5.935) 12.190 9.747 ( 1.503 -2.604 -2.133) 3.686 9.747 ( 1.503 -2.604 2.133) 3.686 10.927 ( -0.633 1.096 -2.210) 2.546 10.927 ( -0.633 1.096 2.210) 2.546 14.459 ( 2.459 -4.259 -6.298) 7.990 14.459 ( 2.459 -4.259 6.298) 7.990 ======================= Grid point 688 (84/99) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 2.419 4.190 -21.440) 21.979 1.623 ( 2.419 4.190 21.440) 21.979 1.806 ( 7.879 13.648 -3.277) 16.096 1.806 ( 7.879 13.648 3.277) 16.096 2.387 ( 9.637 16.692 -2.011) 19.379 2.387 ( 9.637 16.692 2.011) 19.379 2.743 ( 9.398 16.278 -2.530) 18.966 2.743 ( 9.398 16.278 2.530) 18.966 3.310 ( 8.981 15.556 -6.075) 18.962 3.310 ( 8.981 15.556 6.075) 18.962 3.738 ( 11.904 20.618 -0.757) 23.820 3.738 ( 11.904 20.618 0.757) 23.820 7.472 ( 10.415 18.039 -2.322) 20.958 7.472 ( 10.415 18.039 2.322) 20.958 8.291 ( -9.891 -17.131 -11.520) 22.891 8.291 ( -9.891 -17.131 11.520) 22.891 10.034 ( 1.260 2.183 -24.949) 25.076 10.034 ( 1.260 2.183 24.949) 25.076 10.380 ( -1.967 -3.408 -3.577) 5.318 10.380 ( -1.967 -3.408 3.577) 5.318 12.420 ( -14.725 -25.505 -12.580) 32.025 12.420 ( -14.725 -25.505 12.580) 32.025 14.422 ( 1.650 2.859 -8.689) 9.295 14.422 ( 1.650 2.859 8.689) 9.295 ======================= Grid point 690 (85/99) ======================= q-point: ( 0.18 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 2.455 2.827 -16.791) 17.204 1.700 ( 2.455 2.827 16.791) 17.204 2.060 ( 6.568 13.413 -1.937) 15.060 2.060 ( 6.568 13.413 1.937) 15.060 2.709 ( 8.544 17.292 -0.735) 19.302 2.709 ( 8.544 17.292 0.735) 19.302 3.003 ( 7.049 8.175 -9.968) 14.693 3.003 ( 7.049 8.175 9.968) 14.693 3.546 ( 7.958 9.532 -0.847) 12.446 3.546 ( 7.958 9.532 0.847) 12.446 4.258 ( 19.452 23.801 -2.140) 30.813 4.258 ( 19.452 23.801 2.140) 30.813 7.790 ( 5.358 11.704 -2.815) 13.177 7.790 ( 5.358 11.704 2.815) 13.177 8.013 ( -4.650 -4.659 -6.897) 9.534 8.013 ( -4.650 -4.659 6.897) 9.534 10.043 ( -0.339 -2.103 -19.550) 19.666 10.043 ( -0.339 -2.103 19.550) 19.666 10.303 ( -3.365 -2.953 -4.534) 6.372 10.303 ( -3.365 -2.953 4.534) 6.372 11.933 ( -16.261 -19.618 -13.062) 28.634 11.933 ( -16.261 -19.618 13.062) 28.634 14.458 ( 2.028 -1.929 -6.767) 7.323 14.458 ( 2.028 -1.929 6.767) 7.323 ======================= Grid point 692 (86/99) ======================= q-point: ( 0.24 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 1.591 1.006 -11.613) 11.764 1.754 ( 1.591 1.006 11.613) 11.764 2.284 ( 4.191 13.801 -1.067) 14.463 2.284 ( 4.191 13.801 1.067) 14.463 3.004 ( 5.950 17.793 -0.458) 18.767 3.004 ( 5.950 17.793 0.458) 18.767 3.152 ( 4.388 3.470 -12.177) 13.400 3.152 ( 4.388 3.470 12.177) 13.400 3.779 ( 8.952 7.674 -3.873) 12.411 3.779 ( 8.952 7.674 3.873) 12.411 4.784 ( 18.109 17.640 -1.524) 25.327 4.784 ( 18.109 17.640 1.524) 25.327 7.771 ( 1.099 -6.085 -2.223) 6.571 7.771 ( 1.099 -6.085 2.223) 6.571 8.184 ( 4.875 20.011 -1.643) 20.661 8.184 ( 4.875 20.011 1.643) 20.661 9.963 ( -5.189 -5.371 -18.310) 19.775 9.963 ( -5.189 -5.371 18.310) 19.775 10.228 ( -3.554 0.050 -3.242) 4.811 10.228 ( -3.554 0.050 3.242) 4.811 11.508 ( -14.427 -13.509 -12.079) 23.163 11.508 ( -14.427 -13.509 12.079) 23.163 14.455 ( 2.379 -6.144 -5.219) 8.405 14.455 ( 2.379 -6.144 5.219) 8.405 ======================= Grid point 694 (87/99) ======================= q-point: ( 0.29 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 0.769 -0.293 -6.819) 6.868 1.776 ( 0.769 -0.293 6.819) 6.868 2.465 ( 1.165 13.786 -0.542) 13.846 2.465 ( 1.165 13.786 0.542) 13.846 3.204 ( 1.263 4.145 -6.996) 8.230 3.204 ( 1.263 4.145 6.996) 8.230 3.271 ( 2.841 15.089 -2.992) 15.643 3.271 ( 2.841 15.089 2.992) 15.643 3.978 ( 7.641 4.037 -4.268) 9.638 3.978 ( 7.641 4.037 4.268) 9.638 5.197 ( 14.117 10.996 -0.922) 17.918 5.197 ( 14.117 10.996 0.922) 17.918 7.831 ( 10.295 -1.645 -2.206) 10.657 7.831 ( 10.295 -1.645 2.206) 10.657 8.453 ( 3.696 19.647 -2.026) 20.094 8.453 ( 3.696 19.647 2.026) 20.094 9.784 ( -7.853 -6.824 -13.229) 16.830 9.784 ( -7.853 -6.824 13.229) 16.830 10.159 ( -7.585 3.079 -3.480) 8.895 10.159 ( -7.585 3.079 3.480) 8.895 11.198 ( -9.795 -7.860 -8.470) 15.148 11.198 ( -9.795 -7.860 8.470) 15.148 14.423 ( 2.453 -8.487 -4.626) 9.972 14.423 ( 2.453 -8.487 4.626) 9.972 ======================= Grid point 696 (88/99) ======================= q-point: ( 0.35 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( 0.501 -0.848 -4.096) 4.213 1.780 ( 0.501 -0.848 4.096) 4.213 2.589 ( -1.983 13.038 -0.260) 13.191 2.589 ( -1.983 13.038 0.260) 13.191 3.219 ( -0.328 -0.598 -5.667) 5.708 3.219 ( -0.328 -0.598 5.667) 5.708 3.449 ( -2.578 18.933 -0.579) 19.116 3.449 ( -2.578 18.933 0.579) 19.116 4.113 ( 5.795 0.351 -2.853) 6.469 4.113 ( 5.795 0.351 2.853) 6.469 5.476 ( 9.712 5.034 -0.310) 10.944 5.476 ( 9.712 5.034 0.310) 10.944 8.052 ( 15.003 0.338 -4.408) 15.641 8.052 ( 15.003 0.338 4.408) 15.641 8.675 ( 1.858 14.642 -1.298) 14.816 8.675 ( 1.858 14.642 1.298) 14.816 9.609 ( -5.567 -2.947 -5.209) 8.174 9.609 ( -5.567 -2.947 5.209) 8.174 10.012 ( -13.406 3.155 -2.428) 13.985 10.012 ( -13.406 3.155 2.428) 13.985 11.025 ( -4.906 -2.751 -3.482) 6.615 11.025 ( -4.906 -2.751 3.482) 6.615 14.380 ( 2.591 -8.753 -4.746) 10.289 14.380 ( 2.591 -8.753 4.746) 10.289 ======================= Grid point 698 (89/99) ======================= q-point: ( 0.41 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 0.548 -0.995 -4.123) 4.277 1.779 ( 0.548 -0.995 4.123) 4.277 2.651 ( -4.926 11.696 -0.123) 12.692 2.651 ( -4.926 11.696 0.123) 12.692 3.203 ( -0.378 -0.600 -3.744) 3.811 3.203 ( -0.378 -0.600 3.744) 3.811 3.544 ( -7.865 18.553 -0.141) 20.152 3.544 ( -7.865 18.553 0.141) 20.152 4.181 ( 3.569 -2.659 -1.548) 4.712 4.181 ( 3.569 -2.659 1.548) 4.712 5.620 ( 4.410 -0.062 -0.142) 4.413 5.620 ( 4.410 -0.062 0.142) 4.413 8.278 ( 10.449 -2.297 -9.011) 13.987 8.278 ( 10.449 -2.297 9.011) 13.987 8.766 ( -2.075 5.105 -3.586) 6.575 8.766 ( -2.075 5.105 3.586) 6.575 9.594 ( 1.985 6.547 -0.854) 6.894 9.594 ( 1.985 6.547 0.854) 6.894 9.792 ( -15.158 3.558 -1.852) 15.680 9.792 ( -15.158 3.558 1.852) 15.680 10.960 ( -2.023 0.671 -0.348) 2.159 10.960 ( -2.023 0.671 0.348) 2.159 14.348 ( 3.458 -7.803 -5.022) 9.902 14.348 ( 3.458 -7.803 5.022) 9.902 ======================= Grid point 724 (90/99) ======================= q-point: ( 0.18 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( 0.938 1.624 -12.120) 12.264 1.744 ( 0.938 1.624 12.120) 12.264 2.322 ( 7.631 13.217 -1.395) 15.325 2.322 ( 7.631 13.217 1.395) 15.325 3.043 ( 9.376 16.239 -1.918) 18.849 3.043 ( 9.376 16.239 1.918) 18.849 3.132 ( 3.298 5.713 -10.628) 12.509 3.132 ( 3.298 5.713 10.628) 12.509 3.739 ( 5.699 9.870 -3.527) 11.930 3.739 ( 5.699 9.870 3.527) 11.930 4.713 ( 12.785 22.144 -1.743) 25.629 4.713 ( 12.785 22.144 1.743) 25.629 7.730 ( -3.574 -6.190 -1.461) 7.296 7.730 ( -3.574 -6.190 1.461) 7.296 8.249 ( 9.988 17.300 -2.044) 20.080 8.249 ( 9.988 17.300 2.044) 20.080 9.982 ( -3.027 -5.242 -18.934) 19.878 9.982 ( -3.027 -5.242 18.934) 19.878 10.258 ( -0.257 -0.445 -0.459) 0.689 10.258 ( -0.257 -0.445 0.459) 0.689 11.569 ( -10.088 -17.473 -13.008) 24.006 11.569 ( -10.088 -17.473 13.008) 24.006 14.398 ( -2.263 -3.919 -4.799) 6.596 14.398 ( -2.263 -3.919 4.799) 6.596 ======================= Grid point 726 (91/99) ======================= q-point: ( 0.24 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 0.442 0.051 -7.431) 7.445 1.764 ( 0.442 0.051 7.431) 7.445 2.563 ( 4.616 14.313 -1.008) 15.072 2.563 ( 4.616 14.313 1.008) 15.072 3.192 ( 1.856 1.514 -10.876) 11.137 3.192 ( 1.856 1.514 10.876) 11.137 3.371 ( 7.021 18.509 -0.464) 19.802 3.371 ( 7.021 18.509 0.464) 19.802 3.916 ( 5.523 6.360 -4.862) 9.726 3.916 ( 5.523 6.360 4.862) 9.726 5.097 ( 11.459 13.989 -1.305) 18.130 5.097 ( 11.459 13.989 1.305) 18.130 7.692 ( 3.869 -1.209 -0.601) 4.098 7.692 ( 3.869 -1.209 0.601) 4.098 8.554 ( 6.181 16.683 -3.013) 18.044 8.554 ( 6.181 16.683 3.013) 18.044 9.828 ( -6.348 -8.695 -15.559) 18.921 9.828 ( -6.348 -8.695 15.559) 18.921 10.287 ( -1.061 6.032 -3.566) 7.087 10.287 ( -1.061 6.032 3.566) 7.087 11.265 ( -8.825 -11.307 -11.505) 18.388 11.265 ( -8.825 -11.307 11.505) 18.388 14.318 ( -0.383 -7.430 -3.552) 8.244 14.318 ( -0.383 -7.430 3.552) 8.244 ======================= Grid point 728 (92/99) ======================= q-point: ( 0.29 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 0.247 -0.780 -3.772) 3.860 1.765 ( 0.247 -0.780 3.772) 3.860 2.747 ( 0.315 14.575 -0.878) 14.605 2.747 ( 0.315 14.575 0.878) 14.605 3.213 ( 0.372 -0.359 -6.887) 6.907 3.213 ( 0.372 -0.359 6.887) 6.907 3.646 ( 3.174 19.494 -1.236) 19.789 3.646 ( 3.174 19.494 1.236) 19.789 4.042 ( 3.784 3.177 -4.292) 6.544 4.042 ( 3.784 3.177 4.292) 6.544 5.366 ( 8.972 5.922 -0.886) 10.787 5.366 ( 8.972 5.922 0.886) 10.787 7.832 ( 11.382 2.290 -0.902) 11.646 7.832 ( 11.383 2.290 0.902) 11.646 8.772 ( 2.561 11.998 -2.841) 12.593 8.772 ( 2.561 11.998 2.841) 12.593 9.637 ( -5.179 -8.402 -9.210) 13.500 9.637 ( -5.179 -8.402 9.210) 13.500 10.288 ( -8.971 9.855 -3.492) 13.777 10.288 ( -8.971 9.855 3.492) 13.777 11.068 ( -4.643 -5.156 -7.786) 10.429 11.068 ( -4.643 -5.156 7.786) 10.429 14.248 ( 1.731 -8.912 -3.017) 9.566 14.248 ( 1.731 -8.912 3.017) 9.566 ======================= Grid point 730 (93/99) ======================= q-point: ( 0.35 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 0.392 -1.066 -2.789) 3.012 1.760 ( 0.392 -1.066 2.789) 3.012 2.853 ( -3.689 13.162 -1.330) 13.733 2.853 ( -3.689 13.162 1.330) 13.733 3.209 ( -0.559 0.382 -3.505) 3.569 3.209 ( -0.559 0.382 3.505) 3.569 3.845 ( -2.376 19.163 -1.435) 19.363 3.845 ( -2.376 19.163 1.435) 19.363 4.105 ( 1.593 0.597 -2.606) 3.112 4.105 ( 1.593 0.597 2.606) 3.112 5.520 ( 6.508 -0.835 -0.487) 6.579 5.520 ( 6.508 -0.835 0.487) 6.579 8.074 ( 12.667 2.417 -1.284) 12.960 8.074 ( 12.667 2.417 1.284) 12.960 8.847 ( -2.680 3.249 -2.600) 4.950 8.847 ( -2.680 3.249 2.600) 4.950 9.533 ( 1.715 -5.820 -2.749) 6.661 9.533 ( 1.715 -5.820 2.749) 6.661 10.185 ( -15.498 14.021 -2.541) 21.053 10.185 ( -15.498 14.021 2.541) 21.053 10.998 ( -1.678 0.085 -3.804) 4.158 10.998 ( -1.678 0.085 3.804) 4.158 14.205 ( 3.339 -8.753 -2.872) 9.798 14.205 ( 3.339 -8.753 2.872) 9.798 ======================= Grid point 732 (94/99) ======================= q-point: ( 0.41 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 0.614 -1.063 -3.160) 3.390 1.758 ( 0.614 -1.063 3.160) 3.390 2.885 ( -6.489 11.240 -1.702) 13.090 2.885 ( -6.489 11.240 1.702) 13.090 3.206 ( -0.856 1.482 -2.150) 2.748 3.206 ( -0.856 1.482 2.150) 2.748 3.922 ( -9.779 16.938 -1.449) 19.611 3.922 ( -9.779 16.938 1.449) 19.611 4.118 ( 0.702 -1.216 -0.220) 1.422 4.118 ( 0.702 -1.216 0.220) 1.422 5.571 ( 2.916 -5.051 -0.300) 5.840 5.571 ( 2.916 -5.051 0.300) 5.840 8.218 ( 2.094 -3.626 -3.896) 5.719 8.218 ( 2.094 -3.626 3.896) 5.719 8.813 ( -0.772 1.337 -4.475) 4.734 8.813 ( -0.772 1.337 4.475) 4.734 9.537 ( 4.275 -7.405 -0.171) 8.552 9.537 ( 4.275 -7.405 0.171) 8.552 10.107 ( -12.266 21.245 -2.287) 24.638 10.107 ( -12.266 21.245 2.287) 24.638 10.987 ( -1.148 1.989 -2.410) 3.329 10.987 ( -1.148 1.989 2.410) 3.329 14.190 ( 4.631 -8.021 -2.852) 9.691 14.190 ( 4.631 -8.021 2.852) 9.691 ======================= Grid point 762 (95/99) ======================= q-point: ( 0.24 0.24 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( -0.281 -0.486 -3.703) 3.746 1.758 ( -0.281 -0.486 3.703) 3.746 2.823 ( 6.847 11.859 -1.420) 13.767 2.823 ( 6.847 11.859 1.420) 13.767 3.206 ( 0.209 0.362 -7.511) 7.523 3.206 ( 0.209 0.362 7.511) 7.523 3.706 ( 8.439 14.616 -1.154) 16.916 3.706 ( 8.439 14.616 1.154) 16.916 4.038 ( 3.952 6.845 -4.921) 9.310 4.038 ( 3.952 6.845 4.921) 9.310 5.314 ( 4.644 8.043 -1.025) 9.344 5.314 ( 4.644 8.043 1.025) 9.344 7.743 ( 3.801 6.584 -3.019) 8.180 7.743 ( 3.801 6.584 3.019) 8.180 8.811 ( 5.414 9.377 -3.816) 11.480 8.811 ( 5.414 9.377 3.816) 11.480 9.638 ( -5.882 -10.188 -10.753) 15.939 9.638 ( -5.882 -10.188 10.753) 15.939 10.425 ( 3.760 6.513 -4.002) 8.519 10.425 ( 3.760 6.513 4.002) 8.519 11.081 ( -4.022 -6.966 -10.210) 12.998 11.081 ( -4.022 -6.966 10.210) 12.998 14.184 ( -3.434 -5.947 -2.100) 7.181 14.184 ( -3.434 -5.947 2.100) 7.181 ======================= Grid point 764 (96/99) ======================= q-point: ( 0.29 0.24 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( -0.094 -0.863 -1.397) 1.645 1.748 ( -0.094 -0.863 1.397) 1.645 2.995 ( 0.655 9.064 -3.472) 9.728 2.995 ( 0.655 9.064 3.472) 9.728 3.229 ( 0.900 3.723 -2.590) 4.624 3.229 ( 0.900 3.723 2.590) 4.624 3.894 ( 3.902 2.907 -1.156) 5.001 3.894 ( 3.902 2.907 1.156) 5.001 4.210 ( 2.171 16.648 -2.590) 16.987 4.210 ( 2.171 16.648 2.590) 16.987 5.413 ( 3.610 -1.269 -0.707) 3.891 5.413 ( 3.610 -1.269 0.707) 3.891 7.933 ( 9.256 7.987 -3.692) 12.771 7.933 ( 9.256 7.987 3.692) 12.771 8.909 ( -0.865 2.419 -3.992) 4.748 8.909 ( -0.865 2.419 3.992) 4.748 9.463 ( -2.653 -9.032 -5.391) 10.848 9.463 ( -2.653 -9.032 5.391) 10.848 10.489 ( -5.220 8.883 -3.996) 11.051 10.489 ( -5.220 8.883 3.996) 11.051 11.014 ( -0.222 0.122 -6.758) 6.763 11.014 ( -0.222 0.122 6.758) 6.763 14.094 ( 0.045 -6.633 -0.866) 6.689 14.094 ( 0.045 -6.633 0.866) 6.689 ======================= Grid point 766 (97/99) ======================= q-point: ( 0.35 0.24 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( 0.281 -0.896 -1.730) 1.968 1.741 ( 0.281 -0.896 1.730) 1.968 3.037 ( -1.959 4.218 -4.995) 6.825 3.037 ( -1.959 4.218 4.995) 6.825 3.290 ( -2.651 9.184 -0.763) 9.589 3.290 ( -2.651 9.184 0.763) 9.589 3.939 ( 3.969 -5.414 -2.465) 7.152 3.939 ( 3.969 -5.414 2.465) 7.152 4.370 ( -7.194 22.128 -0.808) 23.282 4.370 ( -7.194 22.128 0.808) 23.282 5.432 ( 4.895 -8.292 -0.427) 9.638 5.432 ( 4.895 -8.292 0.427) 9.638 8.151 ( 6.234 5.159 -2.455) 8.456 8.151 ( 6.234 5.159 2.455) 8.456 8.851 ( -3.864 -1.533 -3.658) 5.537 8.851 ( -3.864 -1.533 3.658) 5.537 9.389 ( 3.231 -8.218 -1.239) 8.917 9.389 ( 3.231 -8.218 1.239) 8.917 10.462 ( -8.490 11.909 -4.958) 15.443 10.462 ( -8.490 11.909 4.958) 15.443 11.034 ( -0.887 3.674 -3.780) 5.345 11.034 ( -0.887 3.674 3.780) 5.345 14.053 ( 2.617 -6.440 -0.090) 6.952 14.053 ( 2.617 -6.440 0.090) 6.952 ======================= Grid point 798 (98/99) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( -0.320 -0.555 -0.180) 0.665 1.734 ( -0.320 -0.555 0.180) 0.665 3.066 ( 0.183 0.317 -5.751) 5.763 3.066 ( 0.183 0.317 5.751) 5.763 3.383 ( 5.558 9.627 -0.772) 11.143 3.383 ( 5.558 9.627 0.772) 11.143 3.860 ( -2.439 -4.225 -2.145) 5.329 3.860 ( -2.439 -4.225 2.145) 5.329 4.571 ( 10.187 17.645 -0.651) 20.385 4.571 ( 10.187 17.645 0.651) 20.385 5.323 ( -4.262 -7.382 -0.429) 8.535 5.323 ( -4.262 -7.382 0.429) 8.535 8.121 ( 5.848 10.129 -5.222) 12.809 8.121 ( 5.848 10.129 5.222) 12.809 8.886 ( -2.351 -4.072 -3.803) 6.047 8.886 ( -2.351 -4.072 3.803) 6.047 9.311 ( -3.339 -5.784 -2.347) 7.079 9.311 ( -3.339 -5.784 2.347) 7.079 10.592 ( 1.229 2.129 -3.227) 4.057 10.592 ( 1.229 2.129 3.227) 4.057 11.067 ( 2.282 3.953 -3.018) 5.472 11.067 ( 2.282 3.953 3.018) 5.472 13.997 ( -1.890 -3.274 -1.322) 4.005 13.997 ( -1.890 -3.274 1.322) 4.005 ======================= Grid point 800 (99/99) ======================= q-point: ( 0.35 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 0.204 -0.353 -0.631) 0.751 1.728 ( 0.204 -0.353 0.631) 0.751 3.065 ( -0.095 0.165 -5.561) 5.564 3.065 ( -0.095 0.165 5.561) 5.564 3.502 ( -5.751 9.961 -1.128) 11.557 3.502 ( -5.751 9.961 1.128) 11.557 3.797 ( 4.454 -7.715 -2.864) 9.357 3.797 ( 4.454 -7.715 2.864) 9.357 4.787 ( -10.826 18.752 -0.162) 21.653 4.787 ( -10.826 18.752 0.162) 21.653 5.208 ( 7.827 -13.556 -0.208) 15.655 5.208 ( 7.827 -13.556 0.208) 15.655 8.245 ( -1.928 3.339 -5.628) 6.822 8.245 ( -1.928 3.339 5.628) 6.822 8.821 ( 0.602 -1.043 -2.004) 2.338 8.821 ( 0.602 -1.043 2.004) 2.338 9.254 ( 2.509 -4.346 -0.327) 5.029 9.254 ( 2.509 -4.346 0.327) 5.029 10.607 ( -1.902 3.294 -2.628) 4.623 10.607 ( -1.902 3.294 2.628) 4.623 11.113 ( -1.731 2.998 -0.960) 3.592 11.113 ( -1.731 2.998 0.960) 3.592 13.965 ( 1.385 -2.399 -2.296) 3.598 13.965 ( 1.385 -2.399 2.296) 3.598 =================== 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 3/27744 10.0 1775.335 1775.335 1132.460 0.000 0.000 0.000 3/27744 20.0 275.901 275.901 219.932 0.000 0.000 0.000 3/27744 30.0 121.818 121.818 86.729 0.000 -0.000 0.000 3/27744 40.0 83.403 83.403 51.084 0.000 -0.000 0.000 3/27744 50.0 65.114 65.114 36.033 0.000 -0.000 0.000 3/27744 60.0 53.078 53.078 27.834 0.000 -0.000 0.000 3/27744 70.0 44.212 44.212 22.656 0.000 -0.000 0.000 3/27744 80.0 37.455 37.455 19.079 0.000 -0.000 0.000 3/27744 90.0 32.228 32.228 16.462 0.000 -0.000 0.000 3/27744 100.0 28.131 28.131 14.468 0.000 -0.000 0.000 3/27744 110.0 24.875 24.875 12.903 0.000 -0.000 0.000 3/27744 120.0 22.249 22.249 11.643 0.000 -0.000 0.000 3/27744 130.0 20.102 20.102 10.609 0.000 -0.000 0.000 3/27744 140.0 18.321 18.321 9.745 0.000 -0.000 0.000 3/27744 150.0 16.824 16.824 9.014 0.000 -0.000 0.000 3/27744 160.0 15.552 15.552 8.387 0.000 -0.000 0.000 3/27744 170.0 14.459 14.459 7.843 0.000 -0.000 0.000 3/27744 180.0 13.511 13.511 7.367 0.000 -0.000 0.000 3/27744 190.0 12.681 12.681 6.946 0.000 -0.000 0.000 3/27744 200.0 11.949 11.949 6.572 0.000 -0.000 0.000 3/27744 210.0 11.298 11.298 6.237 0.000 -0.000 0.000 3/27744 220.0 10.716 10.716 5.935 0.000 -0.000 0.000 3/27744 230.0 10.192 10.192 5.662 0.000 -0.000 0.000 3/27744 240.0 9.718 9.718 5.413 0.000 -0.000 0.000 3/27744 250.0 9.288 9.288 5.186 0.000 -0.000 0.000 3/27744 260.0 8.894 8.894 4.977 0.000 -0.000 0.000 3/27744 270.0 8.534 8.534 4.785 0.000 -0.000 0.000 3/27744 280.0 8.202 8.202 4.607 0.000 -0.000 0.000 3/27744 290.0 7.896 7.896 4.442 0.000 -0.000 0.000 3/27744 300.0 7.612 7.612 4.289 0.000 -0.000 0.000 3/27744 310.0 7.349 7.349 4.146 0.000 -0.000 0.000 3/27744 320.0 7.103 7.103 4.012 0.000 -0.000 0.000 3/27744 330.0 6.874 6.874 3.887 0.000 -0.000 0.000 3/27744 340.0 6.659 6.659 3.770 0.000 -0.000 0.000 3/27744 350.0 6.458 6.458 3.659 0.000 -0.000 0.000 3/27744 360.0 6.268 6.268 3.555 0.000 -0.000 0.000 3/27744 370.0 6.090 6.090 3.457 0.000 -0.000 0.000 3/27744 380.0 5.922 5.922 3.364 0.000 -0.000 0.000 3/27744 390.0 5.762 5.762 3.276 0.000 -0.000 0.000 3/27744 400.0 5.612 5.612 3.193 0.000 -0.000 0.000 3/27744 410.0 5.469 5.469 3.113 0.000 -0.000 0.000 3/27744 420.0 5.333 5.333 3.038 0.000 -0.000 0.000 3/27744 430.0 5.204 5.204 2.966 0.000 -0.000 0.000 3/27744 440.0 5.082 5.082 2.897 0.000 -0.000 0.000 3/27744 450.0 4.965 4.965 2.832 0.000 -0.000 0.000 3/27744 460.0 4.853 4.853 2.770 0.000 -0.000 0.000 3/27744 470.0 4.746 4.746 2.710 0.000 -0.000 0.000 3/27744 480.0 4.644 4.644 2.653 0.000 -0.000 0.000 3/27744 490.0 4.547 4.547 2.598 0.000 -0.000 0.000 3/27744 500.0 4.453 4.453 2.545 0.000 -0.000 0.000 3/27744 510.0 4.363 4.363 2.495 0.000 -0.000 0.000 3/27744 520.0 4.277 4.277 2.446 0.000 -0.000 0.000 3/27744 530.0 4.194 4.194 2.400 0.000 -0.000 0.000 3/27744 540.0 4.114 4.114 2.355 0.000 -0.000 0.000 3/27744 550.0 4.038 4.038 2.311 0.000 -0.000 0.000 3/27744 560.0 3.964 3.964 2.270 0.000 -0.000 0.000 3/27744 570.0 3.893 3.893 2.230 0.000 -0.000 0.000 3/27744 580.0 3.824 3.824 2.191 0.000 -0.000 0.000 3/27744 590.0 3.758 3.758 2.153 0.000 -0.000 0.000 3/27744 600.0 3.694 3.694 2.117 0.000 -0.000 0.000 3/27744 610.0 3.632 3.632 2.082 0.000 -0.000 0.000 3/27744 620.0 3.573 3.573 2.048 0.000 -0.000 0.000 3/27744 630.0 3.515 3.515 2.015 0.000 -0.000 0.000 3/27744 640.0 3.459 3.459 1.984 0.000 -0.000 0.000 3/27744 650.0 3.405 3.405 1.953 0.000 -0.000 0.000 3/27744 660.0 3.352 3.352 1.923 0.000 -0.000 0.000 3/27744 670.0 3.302 3.302 1.894 0.000 -0.000 0.000 3/27744 680.0 3.252 3.252 1.866 0.000 -0.000 0.000 3/27744 690.0 3.204 3.204 1.839 0.000 -0.000 0.000 3/27744 700.0 3.158 3.158 1.813 0.000 -0.000 0.000 3/27744 710.0 3.113 3.113 1.787 0.000 -0.000 0.000 3/27744 720.0 3.069 3.069 1.762 0.000 -0.000 0.000 3/27744 730.0 3.026 3.026 1.738 0.000 -0.000 0.000 3/27744 740.0 2.985 2.985 1.714 0.000 -0.000 0.000 3/27744 750.0 2.944 2.944 1.691 0.000 -0.000 0.000 3/27744 760.0 2.905 2.905 1.669 0.000 -0.000 0.000 3/27744 770.0 2.867 2.867 1.647 0.000 -0.000 0.000 3/27744 780.0 2.830 2.830 1.626 0.000 -0.000 0.000 3/27744 790.0 2.794 2.794 1.605 0.000 -0.000 0.000 3/27744 800.0 2.758 2.758 1.585 0.000 -0.000 0.000 3/27744 810.0 2.724 2.724 1.565 0.000 -0.000 0.000 3/27744 820.0 2.690 2.690 1.546 0.000 -0.000 0.000 3/27744 830.0 2.657 2.657 1.527 0.000 -0.000 0.000 3/27744 840.0 2.625 2.625 1.509 0.000 -0.000 0.000 3/27744 850.0 2.594 2.594 1.491 0.000 -0.000 0.000 3/27744 860.0 2.564 2.564 1.474 0.000 -0.000 0.000 3/27744 870.0 2.534 2.534 1.457 0.000 -0.000 0.000 3/27744 880.0 2.505 2.505 1.440 0.000 -0.000 0.000 3/27744 890.0 2.477 2.477 1.424 0.000 -0.000 0.000 3/27744 900.0 2.449 2.449 1.408 0.000 -0.000 0.000 3/27744 910.0 2.422 2.422 1.393 0.000 -0.000 0.000 3/27744 920.0 2.395 2.395 1.377 0.000 -0.000 0.000 3/27744 930.0 2.369 2.369 1.363 0.000 -0.000 0.000 3/27744 940.0 2.344 2.344 1.348 0.000 -0.000 0.000 3/27744 950.0 2.319 2.319 1.334 0.000 -0.000 0.000 3/27744 960.0 2.294 2.294 1.320 0.000 -0.000 0.000 3/27744 970.0 2.271 2.271 1.306 0.000 -0.000 0.000 3/27744 980.0 2.247 2.247 1.293 0.000 -0.000 0.000 3/27744 990.0 2.224 2.224 1.280 0.000 -0.000 0.000 3/27744 1000.0 2.202 2.202 1.267 0.000 -0.000 0.000 3/27744 Thermal conductivity related properties were written into "kappa-m17174.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:20:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|