----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:54:18]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.939464354999999 1.939464354999999 6.260954815000000 b 1.939464354999999 -1.939464354999999 6.260954815000000 c 1.939464354999999 1.939464354999999 -6.260954815000000 Atomic positions (fractional): *1 O 0.84139411402189 0.84139411402189 0.00000000000000 15.999 2 O 0.15860588597811 0.15860588597811 0.00000000000000 15.999 *3 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 4 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 *5 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 *6 Sr 0.64514622678539 0.64514622678539 0.00000000000000 87.620 7 Sr 0.35485377321461 0.35485377321461 0.00000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.878928709999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.878928709999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.521909630000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.34139411402189 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.15860588597811 15.999 > 2 *3 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 4 5 O 0.00000000000000 0.00000000000000 0.84139411402189 15.999 > 1 6 O 0.50000000000000 0.50000000000000 0.65860588597811 15.999 > 2 7 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 3 8 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 4 *9 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 5 10 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 5 *11 Sr 0.50000000000000 0.50000000000000 0.14514622678539 87.620 > 6 12 Sr 0.00000000000000 0.00000000000000 0.35485377321461 87.620 > 7 13 Sr 0.00000000000000 0.00000000000000 0.64514622678539 87.620 > 6 14 Sr 0.50000000000000 0.50000000000000 0.85485377321461 87.620 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.636786129999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.636786129999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.521909630000000 Atomic positions (fractional): *1 O 0.16666666666667 0.16666666666667 0.34139411402189 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.34139411402189 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.34139411402189 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.34139411402189 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.34139411402189 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.34139411402189 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.34139411402189 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.34139411402189 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.34139411402189 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.15860588597811 15.999 > 2 11 O 0.33333333333333 0.00000000000000 0.15860588597811 15.999 > 2 12 O 0.66666666666667 0.00000000000000 0.15860588597811 15.999 > 2 13 O 0.00000000000000 0.33333333333333 0.15860588597811 15.999 > 2 14 O 0.33333333333333 0.33333333333333 0.15860588597811 15.999 > 2 15 O 0.66666666666667 0.33333333333333 0.15860588597811 15.999 > 2 16 O 0.00000000000000 0.66666666666667 0.15860588597811 15.999 > 2 17 O 0.33333333333333 0.66666666666667 0.15860588597811 15.999 > 2 18 O 0.66666666666667 0.66666666666667 0.15860588597811 15.999 > 2 *19 O 0.00000000000000 0.16666666666667 0.00000000000000 15.999 > 3 20 O 0.33333333333333 0.16666666666667 0.00000000000000 15.999 > 3 21 O 0.66666666666667 0.16666666666667 0.00000000000000 15.999 > 3 22 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 3 23 O 0.33333333333333 0.50000000000000 0.00000000000000 15.999 > 3 24 O 0.66666666666667 0.50000000000000 0.00000000000000 15.999 > 3 25 O 0.00000000000000 0.83333333333333 0.00000000000000 15.999 > 3 26 O 0.33333333333333 0.83333333333333 0.00000000000000 15.999 > 3 27 O 0.66666666666667 0.83333333333333 0.00000000000000 15.999 > 3 28 O 0.16666666666667 0.00000000000000 0.00000000000000 15.999 > 4 29 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 4 30 O 0.83333333333333 0.00000000000000 0.00000000000000 15.999 > 4 31 O 0.16666666666667 0.33333333333333 0.00000000000000 15.999 > 4 32 O 0.50000000000000 0.33333333333333 0.00000000000000 15.999 > 4 33 O 0.83333333333333 0.33333333333333 0.00000000000000 15.999 > 4 34 O 0.16666666666667 0.66666666666667 0.00000000000000 15.999 > 4 35 O 0.50000000000000 0.66666666666667 0.00000000000000 15.999 > 4 36 O 0.83333333333333 0.66666666666667 0.00000000000000 15.999 > 4 37 O 0.00000000000000 0.00000000000000 0.84139411402189 15.999 > 1 38 O 0.33333333333333 0.00000000000000 0.84139411402189 15.999 > 1 39 O 0.66666666666667 0.00000000000000 0.84139411402189 15.999 > 1 40 O 0.00000000000000 0.33333333333333 0.84139411402189 15.999 > 1 41 O 0.33333333333333 0.33333333333333 0.84139411402189 15.999 > 1 42 O 0.66666666666667 0.33333333333333 0.84139411402189 15.999 > 1 43 O 0.00000000000000 0.66666666666667 0.84139411402189 15.999 > 1 44 O 0.33333333333333 0.66666666666667 0.84139411402189 15.999 > 1 45 O 0.66666666666667 0.66666666666667 0.84139411402189 15.999 > 1 46 O 0.16666666666667 0.16666666666667 0.65860588597811 15.999 > 2 47 O 0.50000000000000 0.16666666666667 0.65860588597811 15.999 > 2 48 O 0.83333333333333 0.16666666666667 0.65860588597811 15.999 > 2 49 O 0.16666666666667 0.50000000000000 0.65860588597811 15.999 > 2 50 O 0.50000000000000 0.50000000000000 0.65860588597811 15.999 > 2 51 O 0.83333333333333 0.50000000000000 0.65860588597811 15.999 > 2 52 O 0.16666666666667 0.83333333333333 0.65860588597811 15.999 > 2 53 O 0.50000000000000 0.83333333333333 0.65860588597811 15.999 > 2 54 O 0.83333333333333 0.83333333333333 0.65860588597811 15.999 > 2 55 O 0.16666666666667 0.00000000000000 0.50000000000000 15.999 > 3 56 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 3 57 O 0.83333333333333 0.00000000000000 0.50000000000000 15.999 > 3 58 O 0.16666666666667 0.33333333333333 0.50000000000000 15.999 > 3 59 O 0.50000000000000 0.33333333333333 0.50000000000000 15.999 > 3 60 O 0.83333333333333 0.33333333333333 0.50000000000000 15.999 > 3 61 O 0.16666666666667 0.66666666666667 0.50000000000000 15.999 > 3 62 O 0.50000000000000 0.66666666666667 0.50000000000000 15.999 > 3 63 O 0.83333333333333 0.66666666666667 0.50000000000000 15.999 > 3 64 O 0.00000000000000 0.16666666666667 0.50000000000000 15.999 > 4 65 O 0.33333333333333 0.16666666666667 0.50000000000000 15.999 > 4 66 O 0.66666666666667 0.16666666666667 0.50000000000000 15.999 > 4 67 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 4 68 O 0.33333333333333 0.50000000000000 0.50000000000000 15.999 > 4 69 O 0.66666666666667 0.50000000000000 0.50000000000000 15.999 > 4 70 O 0.00000000000000 0.83333333333333 0.50000000000000 15.999 > 4 71 O 0.33333333333333 0.83333333333333 0.50000000000000 15.999 > 4 72 O 0.66666666666667 0.83333333333333 0.50000000000000 15.999 > 4 *73 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 5 74 Ti 0.33333333333333 0.00000000000000 0.00000000000000 47.867 > 5 75 Ti 0.66666666666667 0.00000000000000 0.00000000000000 47.867 > 5 76 Ti 0.00000000000000 0.33333333333333 0.00000000000000 47.867 > 5 77 Ti 0.33333333333333 0.33333333333333 0.00000000000000 47.867 > 5 78 Ti 0.66666666666667 0.33333333333333 0.00000000000000 47.867 > 5 79 Ti 0.00000000000000 0.66666666666667 0.00000000000000 47.867 > 5 80 Ti 0.33333333333333 0.66666666666667 0.00000000000000 47.867 > 5 81 Ti 0.66666666666667 0.66666666666667 0.00000000000000 47.867 > 5 82 Ti 0.16666666666667 0.16666666666667 0.50000000000000 47.867 > 5 83 Ti 0.50000000000000 0.16666666666667 0.50000000000000 47.867 > 5 84 Ti 0.83333333333333 0.16666666666667 0.50000000000000 47.867 > 5 85 Ti 0.16666666666667 0.50000000000000 0.50000000000000 47.867 > 5 86 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 5 87 Ti 0.83333333333333 0.50000000000000 0.50000000000000 47.867 > 5 88 Ti 0.16666666666667 0.83333333333333 0.50000000000000 47.867 > 5 89 Ti 0.50000000000000 0.83333333333333 0.50000000000000 47.867 > 5 90 Ti 0.83333333333333 0.83333333333333 0.50000000000000 47.867 > 5 *91 Sr 0.16666666666667 0.16666666666667 0.14514622678539 87.620 > 6 92 Sr 0.50000000000000 0.16666666666667 0.14514622678539 87.620 > 6 93 Sr 0.83333333333333 0.16666666666667 0.14514622678539 87.620 > 6 94 Sr 0.16666666666667 0.50000000000000 0.14514622678539 87.620 > 6 95 Sr 0.50000000000000 0.50000000000000 0.14514622678539 87.620 > 6 96 Sr 0.83333333333333 0.50000000000000 0.14514622678539 87.620 > 6 97 Sr 0.16666666666667 0.83333333333333 0.14514622678539 87.620 > 6 98 Sr 0.50000000000000 0.83333333333333 0.14514622678539 87.620 > 6 99 Sr 0.83333333333333 0.83333333333333 0.14514622678539 87.620 > 6 100 Sr 0.00000000000000 0.00000000000000 0.35485377321461 87.620 > 7 101 Sr 0.33333333333333 0.00000000000000 0.35485377321461 87.620 > 7 102 Sr 0.66666666666667 0.00000000000000 0.35485377321461 87.620 > 7 103 Sr 0.00000000000000 0.33333333333333 0.35485377321461 87.620 > 7 104 Sr 0.33333333333333 0.33333333333333 0.35485377321461 87.620 > 7 105 Sr 0.66666666666667 0.33333333333333 0.35485377321461 87.620 > 7 106 Sr 0.00000000000000 0.66666666666667 0.35485377321461 87.620 > 7 107 Sr 0.33333333333333 0.66666666666667 0.35485377321461 87.620 > 7 108 Sr 0.66666666666667 0.66666666666667 0.35485377321461 87.620 > 7 109 Sr 0.00000000000000 0.00000000000000 0.64514622678539 87.620 > 6 110 Sr 0.33333333333333 0.00000000000000 0.64514622678539 87.620 > 6 111 Sr 0.66666666666667 0.00000000000000 0.64514622678539 87.620 > 6 112 Sr 0.00000000000000 0.33333333333333 0.64514622678539 87.620 > 6 113 Sr 0.33333333333333 0.33333333333333 0.64514622678539 87.620 > 6 114 Sr 0.66666666666667 0.33333333333333 0.64514622678539 87.620 > 6 115 Sr 0.00000000000000 0.66666666666667 0.64514622678539 87.620 > 6 116 Sr 0.33333333333333 0.66666666666667 0.64514622678539 87.620 > 6 117 Sr 0.66666666666667 0.66666666666667 0.64514622678539 87.620 > 6 118 Sr 0.16666666666667 0.16666666666667 0.85485377321461 87.620 > 7 119 Sr 0.50000000000000 0.16666666666667 0.85485377321461 87.620 > 7 120 Sr 0.83333333333333 0.16666666666667 0.85485377321461 87.620 > 7 121 Sr 0.16666666666667 0.50000000000000 0.85485377321461 87.620 > 7 122 Sr 0.50000000000000 0.50000000000000 0.85485377321461 87.620 > 7 123 Sr 0.83333333333333 0.50000000000000 0.85485377321461 87.620 > 7 124 Sr 0.16666666666667 0.83333333333333 0.85485377321461 87.620 > 7 125 Sr 0.50000000000000 0.83333333333333 0.85485377321461 87.620 > 7 126 Sr 0.83333333333333 0.83333333333333 0.85485377321461 87.620 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2757687 0.0000000 0.0000000 0.0000000 5.2757687 0.0000000 0.0000000 0.0000000 4.8690936 -------------------------- Born effective charges -------------------------- 1 O -2.0924568 0.0000000 0.0000000 0.0000000 -2.0924568 0.0000000 0.0000000 0.0000000 -3.7839865 2 O -2.0924568 0.0000000 0.0000000 0.0000000 -2.0924568 0.0000000 0.0000000 0.0000000 -3.7839865 3 O -2.0731360 0.0000000 0.0000000 0.0000000 -5.6937623 0.0000000 0.0000000 0.0000000 -1.5277166 4 O -5.6937623 0.0000000 0.0000000 0.0000000 -2.0731360 0.0000000 0.0000000 0.0000000 -1.5277166 5 Ti 7.1916041 0.0000000 0.0000000 0.0000000 7.1916041 0.0000000 0.0000000 0.0000000 5.1847417 6 Sr 2.3801039 0.0000000 0.0000000 0.0000000 2.3801039 0.0000000 0.0000000 0.0000000 2.7193323 7 Sr 2.3801039 0.0000000 0.0000000 0.0000000 2.3801039 0.0000000 0.0000000 0.0000000 2.7193323 ---------------------------------------------------------------------------- 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: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 358 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.226 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.236 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 358 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 20:54:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:54:24]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.939464354999999 1.939464354999999 6.260954815000000 b 1.939464354999999 -1.939464354999999 6.260954815000000 c 1.939464354999999 1.939464354999999 -6.260954815000000 Atomic positions (fractional): 1 O 0.84139411402189 0.84139411402189 0.00000000000000 15.999 2 O 0.15860588597811 0.15860588597811 0.00000000000000 15.999 3 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 4 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 5 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 6 Sr 0.64514622678539 0.64514622678539 0.00000000000000 87.620 7 Sr 0.35485377321461 0.35485377321461 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.636786129999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.636786129999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.521909630000000 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.34139411402189 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.34139411402189 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.34139411402189 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.34139411402189 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.34139411402189 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.34139411402189 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.34139411402189 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.34139411402189 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.34139411402189 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.15860588597811 15.999 > 10 11 O 0.33333333333333 0.00000000000000 0.15860588597811 15.999 > 10 12 O 0.66666666666667 0.00000000000000 0.15860588597811 15.999 > 10 13 O 0.00000000000000 0.33333333333333 0.15860588597811 15.999 > 10 14 O 0.33333333333333 0.33333333333333 0.15860588597811 15.999 > 10 15 O 0.66666666666667 0.33333333333333 0.15860588597811 15.999 > 10 16 O 0.00000000000000 0.66666666666667 0.15860588597811 15.999 > 10 17 O 0.33333333333333 0.66666666666667 0.15860588597811 15.999 > 10 18 O 0.66666666666667 0.66666666666667 0.15860588597811 15.999 > 10 19 O 0.00000000000000 0.16666666666667 0.00000000000000 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.00000000000000 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.00000000000000 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.00000000000000 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.00000000000000 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.00000000000000 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.00000000000000 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.00000000000000 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.00000000000000 15.999 > 28 29 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 28 30 O 0.83333333333333 0.00000000000000 0.00000000000000 15.999 > 28 31 O 0.16666666666667 0.33333333333333 0.00000000000000 15.999 > 28 32 O 0.50000000000000 0.33333333333333 0.00000000000000 15.999 > 28 33 O 0.83333333333333 0.33333333333333 0.00000000000000 15.999 > 28 34 O 0.16666666666667 0.66666666666667 0.00000000000000 15.999 > 28 35 O 0.50000000000000 0.66666666666667 0.00000000000000 15.999 > 28 36 O 0.83333333333333 0.66666666666667 0.00000000000000 15.999 > 28 37 O 0.00000000000000 0.00000000000000 0.84139411402189 15.999 > 1 38 O 0.33333333333333 0.00000000000000 0.84139411402189 15.999 > 1 39 O 0.66666666666667 0.00000000000000 0.84139411402189 15.999 > 1 40 O 0.00000000000000 0.33333333333333 0.84139411402189 15.999 > 1 41 O 0.33333333333333 0.33333333333333 0.84139411402189 15.999 > 1 42 O 0.66666666666667 0.33333333333333 0.84139411402189 15.999 > 1 43 O 0.00000000000000 0.66666666666667 0.84139411402189 15.999 > 1 44 O 0.33333333333333 0.66666666666667 0.84139411402189 15.999 > 1 45 O 0.66666666666667 0.66666666666667 0.84139411402189 15.999 > 1 46 O 0.16666666666667 0.16666666666667 0.65860588597811 15.999 > 10 47 O 0.50000000000000 0.16666666666667 0.65860588597811 15.999 > 10 48 O 0.83333333333333 0.16666666666667 0.65860588597811 15.999 > 10 49 O 0.16666666666667 0.50000000000000 0.65860588597811 15.999 > 10 50 O 0.50000000000000 0.50000000000000 0.65860588597811 15.999 > 10 51 O 0.83333333333333 0.50000000000000 0.65860588597811 15.999 > 10 52 O 0.16666666666667 0.83333333333333 0.65860588597811 15.999 > 10 53 O 0.50000000000000 0.83333333333333 0.65860588597811 15.999 > 10 54 O 0.83333333333333 0.83333333333333 0.65860588597811 15.999 > 10 55 O 0.16666666666667 0.00000000000000 0.50000000000000 15.999 > 19 56 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 19 57 O 0.83333333333333 0.00000000000000 0.50000000000000 15.999 > 19 58 O 0.16666666666667 0.33333333333333 0.50000000000000 15.999 > 19 59 O 0.50000000000000 0.33333333333333 0.50000000000000 15.999 > 19 60 O 0.83333333333333 0.33333333333333 0.50000000000000 15.999 > 19 61 O 0.16666666666667 0.66666666666667 0.50000000000000 15.999 > 19 62 O 0.50000000000000 0.66666666666667 0.50000000000000 15.999 > 19 63 O 0.83333333333333 0.66666666666667 0.50000000000000 15.999 > 19 64 O 0.00000000000000 0.16666666666667 0.50000000000000 15.999 > 28 65 O 0.33333333333333 0.16666666666667 0.50000000000000 15.999 > 28 66 O 0.66666666666667 0.16666666666667 0.50000000000000 15.999 > 28 67 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 28 68 O 0.33333333333333 0.50000000000000 0.50000000000000 15.999 > 28 69 O 0.66666666666667 0.50000000000000 0.50000000000000 15.999 > 28 70 O 0.00000000000000 0.83333333333333 0.50000000000000 15.999 > 28 71 O 0.33333333333333 0.83333333333333 0.50000000000000 15.999 > 28 72 O 0.66666666666667 0.83333333333333 0.50000000000000 15.999 > 28 73 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 73 74 Ti 0.33333333333333 0.00000000000000 0.00000000000000 47.867 > 73 75 Ti 0.66666666666667 0.00000000000000 0.00000000000000 47.867 > 73 76 Ti 0.00000000000000 0.33333333333333 0.00000000000000 47.867 > 73 77 Ti 0.33333333333333 0.33333333333333 0.00000000000000 47.867 > 73 78 Ti 0.66666666666667 0.33333333333333 0.00000000000000 47.867 > 73 79 Ti 0.00000000000000 0.66666666666667 0.00000000000000 47.867 > 73 80 Ti 0.33333333333333 0.66666666666667 0.00000000000000 47.867 > 73 81 Ti 0.66666666666667 0.66666666666667 0.00000000000000 47.867 > 73 82 Ti 0.16666666666667 0.16666666666667 0.50000000000000 47.867 > 73 83 Ti 0.50000000000000 0.16666666666667 0.50000000000000 47.867 > 73 84 Ti 0.83333333333333 0.16666666666667 0.50000000000000 47.867 > 73 85 Ti 0.16666666666667 0.50000000000000 0.50000000000000 47.867 > 73 86 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 73 87 Ti 0.83333333333333 0.50000000000000 0.50000000000000 47.867 > 73 88 Ti 0.16666666666667 0.83333333333333 0.50000000000000 47.867 > 73 89 Ti 0.50000000000000 0.83333333333333 0.50000000000000 47.867 > 73 90 Ti 0.83333333333333 0.83333333333333 0.50000000000000 47.867 > 73 91 Sr 0.16666666666667 0.16666666666667 0.14514622678539 87.620 > 91 92 Sr 0.50000000000000 0.16666666666667 0.14514622678539 87.620 > 91 93 Sr 0.83333333333333 0.16666666666667 0.14514622678539 87.620 > 91 94 Sr 0.16666666666667 0.50000000000000 0.14514622678539 87.620 > 91 95 Sr 0.50000000000000 0.50000000000000 0.14514622678539 87.620 > 91 96 Sr 0.83333333333333 0.50000000000000 0.14514622678539 87.620 > 91 97 Sr 0.16666666666667 0.83333333333333 0.14514622678539 87.620 > 91 98 Sr 0.50000000000000 0.83333333333333 0.14514622678539 87.620 > 91 99 Sr 0.83333333333333 0.83333333333333 0.14514622678539 87.620 > 91 100 Sr 0.00000000000000 0.00000000000000 0.35485377321461 87.620 > 100 101 Sr 0.33333333333333 0.00000000000000 0.35485377321461 87.620 > 100 102 Sr 0.66666666666667 0.00000000000000 0.35485377321461 87.620 > 100 103 Sr 0.00000000000000 0.33333333333333 0.35485377321461 87.620 > 100 104 Sr 0.33333333333333 0.33333333333333 0.35485377321461 87.620 > 100 105 Sr 0.66666666666667 0.33333333333333 0.35485377321461 87.620 > 100 106 Sr 0.00000000000000 0.66666666666667 0.35485377321461 87.620 > 100 107 Sr 0.33333333333333 0.66666666666667 0.35485377321461 87.620 > 100 108 Sr 0.66666666666667 0.66666666666667 0.35485377321461 87.620 > 100 109 Sr 0.00000000000000 0.00000000000000 0.64514622678539 87.620 > 91 110 Sr 0.33333333333333 0.00000000000000 0.64514622678539 87.620 > 91 111 Sr 0.66666666666667 0.00000000000000 0.64514622678539 87.620 > 91 112 Sr 0.00000000000000 0.33333333333333 0.64514622678539 87.620 > 91 113 Sr 0.33333333333333 0.33333333333333 0.64514622678539 87.620 > 91 114 Sr 0.66666666666667 0.33333333333333 0.64514622678539 87.620 > 91 115 Sr 0.00000000000000 0.66666666666667 0.64514622678539 87.620 > 91 116 Sr 0.33333333333333 0.66666666666667 0.64514622678539 87.620 > 91 117 Sr 0.66666666666667 0.66666666666667 0.64514622678539 87.620 > 91 118 Sr 0.16666666666667 0.16666666666667 0.85485377321461 87.620 > 100 119 Sr 0.50000000000000 0.16666666666667 0.85485377321461 87.620 > 100 120 Sr 0.83333333333333 0.16666666666667 0.85485377321461 87.620 > 100 121 Sr 0.16666666666667 0.50000000000000 0.85485377321461 87.620 > 100 122 Sr 0.50000000000000 0.50000000000000 0.85485377321461 87.620 > 100 123 Sr 0.83333333333333 0.50000000000000 0.85485377321461 87.620 > 100 124 Sr 0.16666666666667 0.83333333333333 0.85485377321461 87.620 > 100 125 Sr 0.50000000000000 0.83333333333333 0.85485377321461 87.620 > 100 126 Sr 0.83333333333333 0.83333333333333 0.85485377321461 87.620 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2757687 0.0000000 0.0000000 0.0000000 5.2757687 0.0000000 0.0000000 0.0000000 4.8690936 -------------------------- Born effective charges -------------------------- 1 O -2.0924568 0.0000000 0.0000000 0.0000000 -2.0924568 0.0000000 0.0000000 0.0000000 -3.7839865 2 O -2.0924568 0.0000000 0.0000000 0.0000000 -2.0924568 0.0000000 0.0000000 0.0000000 -3.7839865 3 O -2.0731360 0.0000000 0.0000000 0.0000000 -5.6937623 0.0000000 0.0000000 0.0000000 -1.5277166 4 O -5.6937623 0.0000000 0.0000000 0.0000000 -2.0731360 0.0000000 0.0000000 0.0000000 -1.5277166 5 Ti 7.1916041 0.0000000 0.0000000 0.0000000 7.1916041 0.0000000 0.0000000 0.0000000 5.1847417 6 Sr 2.3801039 0.0000000 0.0000000 0.0000000 2.3801039 0.0000000 0.0000000 0.0000000 2.7193323 7 Sr 2.3801039 0.0000000 0.0000000 0.0000000 2.3801039 0.0000000 0.0000000 0.0000000 2.7193323 ---------------------------------------------------------------------------- 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[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) 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 2026-01-07 20:54:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:54:32]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -1.939464354999999 1.939464354999999 6.260954815000000 b 1.939464354999999 -1.939464354999999 6.260954815000000 c 1.939464354999999 1.939464354999999 -6.260954815000000 Atomic positions (fractional): 1 O 0.84139411402189 0.84139411402189 0.00000000000000 15.999 2 O 0.15860588597811 0.15860588597811 0.00000000000000 15.999 3 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 4 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 5 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 6 Sr 0.64514622678539 0.64514622678539 0.00000000000000 87.620 7 Sr 0.35485377321461 0.35485377321461 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.636786129999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.636786129999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.521909630000000 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.34139411402189 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.34139411402189 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.34139411402189 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.34139411402189 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.34139411402189 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.34139411402189 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.34139411402189 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.34139411402189 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.34139411402189 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.15860588597811 15.999 > 10 11 O 0.33333333333333 0.00000000000000 0.15860588597811 15.999 > 10 12 O 0.66666666666667 0.00000000000000 0.15860588597811 15.999 > 10 13 O 0.00000000000000 0.33333333333333 0.15860588597811 15.999 > 10 14 O 0.33333333333333 0.33333333333333 0.15860588597811 15.999 > 10 15 O 0.66666666666667 0.33333333333333 0.15860588597811 15.999 > 10 16 O 0.00000000000000 0.66666666666667 0.15860588597811 15.999 > 10 17 O 0.33333333333333 0.66666666666667 0.15860588597811 15.999 > 10 18 O 0.66666666666667 0.66666666666667 0.15860588597811 15.999 > 10 19 O 0.00000000000000 0.16666666666667 0.00000000000000 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.00000000000000 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.00000000000000 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.00000000000000 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.00000000000000 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.00000000000000 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.00000000000000 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.00000000000000 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.00000000000000 15.999 > 28 29 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 28 30 O 0.83333333333333 0.00000000000000 0.00000000000000 15.999 > 28 31 O 0.16666666666667 0.33333333333333 0.00000000000000 15.999 > 28 32 O 0.50000000000000 0.33333333333333 0.00000000000000 15.999 > 28 33 O 0.83333333333333 0.33333333333333 0.00000000000000 15.999 > 28 34 O 0.16666666666667 0.66666666666667 0.00000000000000 15.999 > 28 35 O 0.50000000000000 0.66666666666667 0.00000000000000 15.999 > 28 36 O 0.83333333333333 0.66666666666667 0.00000000000000 15.999 > 28 37 O 0.00000000000000 0.00000000000000 0.84139411402189 15.999 > 1 38 O 0.33333333333333 0.00000000000000 0.84139411402189 15.999 > 1 39 O 0.66666666666667 0.00000000000000 0.84139411402189 15.999 > 1 40 O 0.00000000000000 0.33333333333333 0.84139411402189 15.999 > 1 41 O 0.33333333333333 0.33333333333333 0.84139411402189 15.999 > 1 42 O 0.66666666666667 0.33333333333333 0.84139411402189 15.999 > 1 43 O 0.00000000000000 0.66666666666667 0.84139411402189 15.999 > 1 44 O 0.33333333333333 0.66666666666667 0.84139411402189 15.999 > 1 45 O 0.66666666666667 0.66666666666667 0.84139411402189 15.999 > 1 46 O 0.16666666666667 0.16666666666667 0.65860588597811 15.999 > 10 47 O 0.50000000000000 0.16666666666667 0.65860588597811 15.999 > 10 48 O 0.83333333333333 0.16666666666667 0.65860588597811 15.999 > 10 49 O 0.16666666666667 0.50000000000000 0.65860588597811 15.999 > 10 50 O 0.50000000000000 0.50000000000000 0.65860588597811 15.999 > 10 51 O 0.83333333333333 0.50000000000000 0.65860588597811 15.999 > 10 52 O 0.16666666666667 0.83333333333333 0.65860588597811 15.999 > 10 53 O 0.50000000000000 0.83333333333333 0.65860588597811 15.999 > 10 54 O 0.83333333333333 0.83333333333333 0.65860588597811 15.999 > 10 55 O 0.16666666666667 0.00000000000000 0.50000000000000 15.999 > 19 56 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 19 57 O 0.83333333333333 0.00000000000000 0.50000000000000 15.999 > 19 58 O 0.16666666666667 0.33333333333333 0.50000000000000 15.999 > 19 59 O 0.50000000000000 0.33333333333333 0.50000000000000 15.999 > 19 60 O 0.83333333333333 0.33333333333333 0.50000000000000 15.999 > 19 61 O 0.16666666666667 0.66666666666667 0.50000000000000 15.999 > 19 62 O 0.50000000000000 0.66666666666667 0.50000000000000 15.999 > 19 63 O 0.83333333333333 0.66666666666667 0.50000000000000 15.999 > 19 64 O 0.00000000000000 0.16666666666667 0.50000000000000 15.999 > 28 65 O 0.33333333333333 0.16666666666667 0.50000000000000 15.999 > 28 66 O 0.66666666666667 0.16666666666667 0.50000000000000 15.999 > 28 67 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 28 68 O 0.33333333333333 0.50000000000000 0.50000000000000 15.999 > 28 69 O 0.66666666666667 0.50000000000000 0.50000000000000 15.999 > 28 70 O 0.00000000000000 0.83333333333333 0.50000000000000 15.999 > 28 71 O 0.33333333333333 0.83333333333333 0.50000000000000 15.999 > 28 72 O 0.66666666666667 0.83333333333333 0.50000000000000 15.999 > 28 73 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 73 74 Ti 0.33333333333333 0.00000000000000 0.00000000000000 47.867 > 73 75 Ti 0.66666666666667 0.00000000000000 0.00000000000000 47.867 > 73 76 Ti 0.00000000000000 0.33333333333333 0.00000000000000 47.867 > 73 77 Ti 0.33333333333333 0.33333333333333 0.00000000000000 47.867 > 73 78 Ti 0.66666666666667 0.33333333333333 0.00000000000000 47.867 > 73 79 Ti 0.00000000000000 0.66666666666667 0.00000000000000 47.867 > 73 80 Ti 0.33333333333333 0.66666666666667 0.00000000000000 47.867 > 73 81 Ti 0.66666666666667 0.66666666666667 0.00000000000000 47.867 > 73 82 Ti 0.16666666666667 0.16666666666667 0.50000000000000 47.867 > 73 83 Ti 0.50000000000000 0.16666666666667 0.50000000000000 47.867 > 73 84 Ti 0.83333333333333 0.16666666666667 0.50000000000000 47.867 > 73 85 Ti 0.16666666666667 0.50000000000000 0.50000000000000 47.867 > 73 86 Ti 0.50000000000000 0.50000000000000 0.50000000000000 47.867 > 73 87 Ti 0.83333333333333 0.50000000000000 0.50000000000000 47.867 > 73 88 Ti 0.16666666666667 0.83333333333333 0.50000000000000 47.867 > 73 89 Ti 0.50000000000000 0.83333333333333 0.50000000000000 47.867 > 73 90 Ti 0.83333333333333 0.83333333333333 0.50000000000000 47.867 > 73 91 Sr 0.16666666666667 0.16666666666667 0.14514622678539 87.620 > 91 92 Sr 0.50000000000000 0.16666666666667 0.14514622678539 87.620 > 91 93 Sr 0.83333333333333 0.16666666666667 0.14514622678539 87.620 > 91 94 Sr 0.16666666666667 0.50000000000000 0.14514622678539 87.620 > 91 95 Sr 0.50000000000000 0.50000000000000 0.14514622678539 87.620 > 91 96 Sr 0.83333333333333 0.50000000000000 0.14514622678539 87.620 > 91 97 Sr 0.16666666666667 0.83333333333333 0.14514622678539 87.620 > 91 98 Sr 0.50000000000000 0.83333333333333 0.14514622678539 87.620 > 91 99 Sr 0.83333333333333 0.83333333333333 0.14514622678539 87.620 > 91 100 Sr 0.00000000000000 0.00000000000000 0.35485377321461 87.620 > 100 101 Sr 0.33333333333333 0.00000000000000 0.35485377321461 87.620 > 100 102 Sr 0.66666666666667 0.00000000000000 0.35485377321461 87.620 > 100 103 Sr 0.00000000000000 0.33333333333333 0.35485377321461 87.620 > 100 104 Sr 0.33333333333333 0.33333333333333 0.35485377321461 87.620 > 100 105 Sr 0.66666666666667 0.33333333333333 0.35485377321461 87.620 > 100 106 Sr 0.00000000000000 0.66666666666667 0.35485377321461 87.620 > 100 107 Sr 0.33333333333333 0.66666666666667 0.35485377321461 87.620 > 100 108 Sr 0.66666666666667 0.66666666666667 0.35485377321461 87.620 > 100 109 Sr 0.00000000000000 0.00000000000000 0.64514622678539 87.620 > 91 110 Sr 0.33333333333333 0.00000000000000 0.64514622678539 87.620 > 91 111 Sr 0.66666666666667 0.00000000000000 0.64514622678539 87.620 > 91 112 Sr 0.00000000000000 0.33333333333333 0.64514622678539 87.620 > 91 113 Sr 0.33333333333333 0.33333333333333 0.64514622678539 87.620 > 91 114 Sr 0.66666666666667 0.33333333333333 0.64514622678539 87.620 > 91 115 Sr 0.00000000000000 0.66666666666667 0.64514622678539 87.620 > 91 116 Sr 0.33333333333333 0.66666666666667 0.64514622678539 87.620 > 91 117 Sr 0.66666666666667 0.66666666666667 0.64514622678539 87.620 > 91 118 Sr 0.16666666666667 0.16666666666667 0.85485377321461 87.620 > 100 119 Sr 0.50000000000000 0.16666666666667 0.85485377321461 87.620 > 100 120 Sr 0.83333333333333 0.16666666666667 0.85485377321461 87.620 > 100 121 Sr 0.16666666666667 0.50000000000000 0.85485377321461 87.620 > 100 122 Sr 0.50000000000000 0.50000000000000 0.85485377321461 87.620 > 100 123 Sr 0.83333333333333 0.50000000000000 0.85485377321461 87.620 > 100 124 Sr 0.16666666666667 0.83333333333333 0.85485377321461 87.620 > 100 125 Sr 0.50000000000000 0.83333333333333 0.85485377321461 87.620 > 100 126 Sr 0.83333333333333 0.83333333333333 0.85485377321461 87.620 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.2757687 0.0000000 0.0000000 0.0000000 5.2757687 0.0000000 0.0000000 0.0000000 4.8690936 -------------------------- Born effective charges -------------------------- 1 O -2.0924568 0.0000000 0.0000000 0.0000000 -2.0924568 0.0000000 0.0000000 0.0000000 -3.7839865 2 O -2.0924568 0.0000000 0.0000000 0.0000000 -2.0924568 0.0000000 0.0000000 0.0000000 -3.7839865 3 O -2.0731360 0.0000000 0.0000000 0.0000000 -5.6937623 0.0000000 0.0000000 0.0000000 -1.5277166 4 O -5.6937623 0.0000000 0.0000000 0.0000000 -2.0731360 0.0000000 0.0000000 0.0000000 -1.5277166 5 Ti 7.1916041 0.0000000 0.0000000 0.0000000 7.1916041 0.0000000 0.0000000 0.0000000 5.1847417 6 Sr 2.3801039 0.0000000 0.0000000 0.0000000 2.3801039 0.0000000 0.0000000 0.0000000 2.7193323 7 Sr 2.3801039 0.0000000 0.0000000 0.0000000 2.3801039 0.0000000 0.0000000 0.0000000 2.7193323 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 13 104 ] Grid generation matrix: [ 0 13 13 ] [ 13 0 13 ] [ 4 4 0 ] 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: 0.91, Number of G-points: 287, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/140) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.395 ( 0.000 0.000 0.000) 0.000 3.395 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 5.650 ( 0.000 0.000 0.000) 0.000 5.650 ( 0.000 0.000 0.000) 0.000 6.091 ( 0.000 0.000 0.000) 0.000 6.406 ( 0.000 0.000 0.000) 0.000 6.783 ( 0.000 0.000 0.000) 0.000 6.783 ( 0.000 0.000 0.000) 0.000 8.002 ( 0.000 0.000 0.000) 0.000 8.002 ( 0.000 0.000 0.000) 0.000 8.981 ( 0.000 0.000 0.000) 0.000 10.584 ( 0.000 0.000 0.000) 0.000 14.289 ( 0.000 0.000 0.000) 0.000 16.505 ( 0.000 0.000 0.000) 0.000 16.505 ( 0.000 0.000 0.000) 0.000 16.735 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/140) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 25.675 25.675 0.000) 36.309 1.098 ( 25.435 25.435 0.000) 35.970 1.850 ( 41.430 41.430 0.000) 58.590 3.264 ( -6.038 -6.038 0.000) 8.540 3.447 ( 2.390 2.390 0.000) 3.381 4.058 ( 11.385 11.385 0.000) 16.100 4.894 ( -5.806 -5.806 0.000) 8.211 6.131 ( 23.634 23.634 0.000) 33.424 6.253 ( -6.802 -6.802 0.000) 9.620 6.445 ( 15.098 15.098 0.000) 21.352 6.805 ( 1.067 1.067 0.000) 1.509 7.067 ( 23.426 23.426 0.000) 33.130 7.494 ( -18.111 -18.111 0.000) 25.612 8.175 ( 7.437 7.437 0.000) 10.517 9.524 ( 19.912 19.912 0.000) 28.160 10.584 ( 0.273 0.273 0.000) 0.386 13.269 ( 2.883 2.883 0.000) 4.077 14.242 ( -2.350 -2.350 0.000) 3.323 16.445 ( -2.729 -2.729 0.000) 3.860 16.464 ( -12.497 -12.497 0.000) 17.673 22.173 ( 10.205 10.205 0.000) 14.433 ======================= Grid point 2 (3/140) ======================= q-point: ( 0.00 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( 18.400 18.400 0.000) 26.021 1.970 ( 18.873 18.873 0.000) 26.690 3.025 ( -3.495 -3.495 0.000) 4.942 3.097 ( 19.822 19.822 0.000) 28.033 3.551 ( 2.285 2.285 0.000) 3.232 4.645 ( 16.827 16.827 0.000) 23.797 4.782 ( 1.564 1.564 0.000) 2.212 5.933 ( -8.936 -8.936 0.000) 12.638 6.724 ( -2.205 -2.205 0.000) 3.119 6.806 ( -15.528 -15.528 0.000) 21.960 7.136 ( 18.424 18.424 0.000) 26.056 7.565 ( 43.701 43.701 0.000) 61.802 8.283 ( 35.793 35.793 0.000) 50.619 8.482 ( 7.002 7.002 0.000) 9.903 10.327 ( 19.695 19.695 0.000) 27.853 10.630 ( 2.272 2.272 0.000) 3.213 13.432 ( 5.102 5.102 0.000) 7.215 14.109 ( -4.273 -4.273 0.000) 6.043 15.870 ( -15.934 -15.934 0.000) 22.534 16.332 ( -2.329 -2.329 0.000) 3.293 22.692 ( 15.141 15.141 0.000) 21.412 ======================= Grid point 3 (4/140) ======================= q-point: ( 0.00 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( 4.786 4.786 0.000) 6.768 2.564 ( 11.722 11.722 0.000) 16.577 3.218 ( 12.092 12.092 0.000) 17.101 3.492 ( 3.331 3.331 0.000) 4.711 3.583 ( -1.073 -1.073 0.000) 1.517 4.975 ( 5.851 5.851 0.000) 8.275 5.298 ( 15.269 15.269 0.000) 21.594 5.540 ( -11.180 -11.180 0.000) 15.810 6.313 ( -9.007 -9.007 0.000) 12.738 6.465 ( -10.964 -10.964 0.000) 15.505 7.791 ( 13.141 13.141 0.000) 18.585 8.683 ( 2.923 2.923 0.000) 4.133 9.555 ( 53.888 53.888 0.000) 76.209 9.785 ( 38.900 38.900 0.000) 55.012 10.776 ( 5.177 5.177 0.000) 7.322 11.046 ( 16.239 16.239 0.000) 22.966 13.636 ( 4.398 4.398 0.000) 6.220 13.905 ( -6.068 -6.068 0.000) 8.581 15.289 ( -12.547 -12.547 0.000) 17.744 16.298 ( 0.861 0.861 0.000) 1.218 23.327 ( 16.396 16.396 0.000) 23.187 ======================= Grid point 4 (5/140) ======================= q-point: ( 0.00 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.612 ( 6.121 6.121 0.000) 8.657 2.917 ( 6.357 6.357 0.000) 8.991 3.464 ( -4.573 -4.573 0.000) 6.467 3.560 ( 1.252 1.252 0.000) 1.770 3.701 ( 10.594 10.594 0.000) 14.983 5.031 ( -14.271 -14.271 0.000) 20.182 5.129 ( 1.693 1.693 0.000) 2.395 5.706 ( -8.135 -8.135 0.000) 11.505 5.957 ( -1.232 -1.232 0.000) 1.742 6.089 ( -2.727 -2.727 0.000) 3.857 8.114 ( 3.162 3.162 0.000) 4.472 8.711 ( -1.446 -1.446 0.000) 2.045 11.045 ( 8.476 8.476 0.000) 11.987 11.293 ( 36.116 36.116 0.000) 51.076 11.598 ( 11.488 11.488 0.000) 16.247 11.641 ( 49.006 49.006 0.000) 69.305 13.622 ( -8.288 -8.288 0.000) 11.721 13.702 ( -1.667 -1.667 0.000) 2.358 14.925 ( -5.639 -5.639 0.000) 7.975 16.401 ( 4.081 4.081 0.000) 5.771 23.951 ( 14.526 14.526 0.000) 20.543 ======================= Grid point 5 (6/140) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.768 ( -0.345 -0.345 0.000) 0.488 3.101 ( 3.367 3.367 0.000) 4.762 3.269 ( -4.605 -4.605 0.000) 6.513 3.621 ( 1.706 1.706 0.000) 2.412 4.026 ( 5.952 5.952 0.000) 8.417 4.504 ( -10.166 -10.166 0.000) 14.377 4.820 ( -26.016 -26.016 0.000) 36.793 5.134 ( -0.905 -0.905 0.000) 1.280 6.048 ( 0.090 0.090 0.000) 0.127 6.253 ( 7.210 7.210 0.000) 10.197 8.096 ( -2.918 -2.918 0.000) 4.127 8.589 ( -4.218 -4.218 0.000) 5.966 11.447 ( 11.555 11.555 0.000) 16.342 11.956 ( 6.564 6.564 0.000) 9.283 12.535 ( 23.865 23.865 0.000) 33.750 13.244 ( -10.623 -10.623 0.000) 15.024 13.295 ( 33.048 33.048 0.000) 46.737 13.591 ( -0.576 -0.576 0.000) 0.815 14.769 ( -3.893 -3.893 0.000) 5.506 16.588 ( 4.819 4.819 0.000) 6.815 24.439 ( 9.679 9.679 0.000) 13.689 ======================= Grid point 6 (7/140) ======================= q-point: ( 0.00 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.588 ( -5.387 -5.387 0.000) 7.618 3.136 ( -1.816 -1.816 0.000) 2.569 3.216 ( 2.552 2.552 0.000) 3.610 3.676 ( 0.832 0.832 0.000) 1.177 3.929 ( -15.147 -15.147 0.000) 21.421 4.186 ( 2.112 2.112 0.000) 2.987 4.304 ( -1.172 -1.172 0.000) 1.657 5.097 ( -0.636 -0.636 0.000) 0.899 6.061 ( 0.285 0.285 0.000) 0.403 6.448 ( 2.509 2.509 0.000) 3.548 7.976 ( -2.100 -2.100 0.000) 2.970 8.438 ( -2.486 -2.486 0.000) 3.516 11.900 ( 9.320 9.320 0.000) 13.181 12.126 ( 2.092 2.092 0.000) 2.959 12.826 ( -8.784 -8.784 0.000) 12.422 12.950 ( 0.818 0.818 0.000) 1.156 13.951 ( 15.248 15.248 0.000) 21.564 14.190 ( 11.537 11.537 0.000) 16.316 14.515 ( -9.420 -9.420 0.000) 13.322 16.736 ( 2.137 2.137 0.000) 3.021 24.699 ( 3.315 3.315 0.000) 4.689 ======================= Grid point 13 (8/140) ======================= q-point: (-0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( 0.000 -22.945 -8.724) 24.548 2.165 ( 0.000 -26.402 0.335) 26.404 3.117 ( -0.000 3.926 1.259) 4.123 3.267 ( -0.000 2.155 3.889) 4.446 3.663 ( 0.000 -34.968 -21.222) 40.904 4.497 ( 0.000 -13.735 -4.321) 14.399 5.034 ( -0.000 2.747 1.638) 3.198 5.556 ( 0.000 2.787 -2.742) 3.909 5.659 ( -0.000 17.667 5.618) 18.539 7.202 ( -0.000 -15.653 12.546) 20.060 7.236 ( -0.000 -3.956 4.988) 6.367 7.831 ( -0.000 -32.403 1.606) 32.443 7.995 ( -0.000 -7.202 7.732) 10.567 8.363 ( 0.000 -36.087 -3.396) 36.247 10.313 ( -0.000 -23.046 1.614) 23.102 10.913 ( 0.000 -34.816 0.539) 34.821 13.617 ( -0.000 -4.225 8.727) 9.696 14.401 ( 0.000 -1.628 -20.861) 20.925 15.958 ( 0.000 20.091 -6.780) 21.204 16.179 ( -0.000 9.726 -0.127) 9.727 22.441 ( -0.000 -20.683 14.853) 25.463 ======================= Grid point 14 (9/140) ======================= q-point: (-0.24 -0.01 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 10.017 -24.653 -8.954) 28.077 1.762 ( 14.010 -23.242 -12.637) 29.936 3.004 ( 14.522 -35.696 -26.441) 46.736 3.119 ( -6.273 4.625 1.970) 8.039 3.420 ( 6.446 0.312 4.361) 7.789 4.385 ( 14.688 -13.246 -6.166) 20.718 4.869 ( -8.028 -2.942 -1.046) 8.614 5.969 ( 0.342 13.417 6.242) 14.802 6.314 ( 45.105 0.178 0.690) 45.111 6.780 ( 13.203 -29.422 19.004) 37.432 6.875 ( -11.020 -7.228 2.840) 13.481 7.235 ( -17.231 4.450 -3.696) 18.176 7.789 ( 17.612 -43.524 0.445) 46.955 8.205 ( 12.445 -5.484 5.735) 14.759 9.950 ( 13.122 -23.811 5.115) 27.664 10.221 ( 12.334 -39.629 29.309) 50.810 13.565 ( -6.191 5.520 -6.451) 10.508 14.410 ( -6.295 7.617 -22.625) 24.689 16.266 ( -11.917 20.864 -11.369) 26.581 16.361 ( 0.222 6.173 -0.602) 6.207 22.089 ( 16.395 -28.456 29.616) 44.222 ======================= Grid point 17 (10/140) ======================= q-point: (-0.24 -0.01 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.504 ( 8.884 -3.318 5.405) 10.916 2.578 ( 16.656 6.041 -5.105) 18.438 3.202 ( 14.875 3.190 0.265) 15.215 3.306 ( -4.626 6.780 2.511) 8.583 4.004 ( 12.508 -12.474 -13.647) 22.322 4.817 ( 9.094 8.101 -2.375) 12.408 4.963 ( -4.551 1.218 7.259) 8.654 5.438 ( -6.845 6.733 -4.299) 10.520 6.290 ( 2.808 57.751 0.991) 57.828 6.898 ( -3.890 -9.670 -2.823) 10.799 7.555 ( 16.756 -15.447 3.816) 23.106 8.059 ( 23.899 -16.306 15.753) 32.943 8.250 ( 0.468 13.739 4.075) 14.339 9.612 ( 38.313 34.104 -0.614) 51.297 10.782 ( 18.457 4.333 -7.184) 20.274 11.502 ( 26.227 -1.483 -12.470) 29.078 13.670 ( 3.400 -3.612 16.787) 17.505 14.469 ( 9.034 -6.382 -20.150) 22.986 15.571 ( -7.389 -8.272 0.686) 11.112 16.040 ( -8.874 5.705 -0.373) 10.556 22.873 ( 11.326 11.551 4.064) 16.680 ======================= Grid point 18 (11/140) ======================= q-point: (-0.24 -0.01 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( 6.219 1.700 1.558) 6.633 2.927 ( 9.049 3.358 -2.855) 10.065 3.279 ( -8.361 3.199 1.302) 9.046 3.590 ( 13.315 -0.038 5.241) 14.309 3.995 ( 8.785 -3.458 -11.788) 15.102 4.794 ( -11.890 1.599 13.972) 18.416 5.073 ( 2.275 2.234 -0.240) 3.197 5.686 ( 4.784 16.416 -13.969) 22.079 6.348 ( -2.247 -16.553 5.258) 17.513 7.177 ( 7.531 -40.341 -3.353) 41.175 7.829 ( 9.343 28.322 2.241) 29.908 8.473 ( -0.595 15.250 4.318) 15.860 8.541 ( 3.996 52.505 12.288) 54.072 10.960 ( 24.426 35.703 -0.077) 43.259 11.177 ( 12.467 4.731 -13.293) 18.829 11.916 ( 20.375 -2.935 -9.362) 22.614 13.598 ( -0.151 -6.673 15.649) 17.013 14.363 ( -2.793 -11.146 -15.728) 19.478 15.443 ( 13.573 -11.769 4.154) 18.439 16.067 ( -5.083 10.557 -0.397) 11.724 23.350 ( 5.399 19.721 0.367) 20.449 ======================= Grid point 19 (12/140) ======================= q-point: (-0.24 -0.01 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.804 ( 5.936 4.559 1.125) 7.569 3.079 ( -3.298 -0.022 1.748) 3.733 3.155 ( -1.189 2.554 -3.013) 4.125 3.671 ( 3.483 -4.980 5.300) 8.064 4.221 ( 10.787 1.963 -10.664) 15.295 4.604 ( -8.866 0.259 5.964) 10.688 5.035 ( -5.361 -1.029 3.501) 6.485 5.786 ( 0.723 -15.986 7.024) 17.476 6.307 ( 7.127 -42.309 0.179) 42.906 6.374 ( -3.910 11.384 -17.157) 20.958 7.975 ( -1.626 -4.750 12.364) 13.344 8.581 ( -2.356 3.907 0.231) 4.569 10.294 ( 2.125 92.452 1.906) 92.496 11.440 ( 6.214 5.777 -10.880) 13.797 11.965 ( 6.774 31.862 0.180) 32.574 12.201 ( 14.275 -3.091 -2.690) 14.852 13.411 ( -1.876 -9.540 13.582) 16.703 14.026 ( -4.176 -13.083 -11.010) 17.602 15.459 ( 8.859 -14.158 2.352) 16.866 16.239 ( -1.351 12.890 -0.081) 12.960 23.848 ( 1.811 22.395 0.017) 22.469 ======================= Grid point 20 (13/140) ======================= q-point: ( 0.76 -0.01 -0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.929 ( -2.297 -2.942 -1.181) 3.915 2.941 ( -0.413 1.727 1.114) 2.096 3.274 ( 4.186 2.409 0.262) 4.837 3.597 ( -1.210 -4.681 5.697) 7.472 4.408 ( 6.304 -0.861 -10.555) 12.325 4.482 ( -1.937 -0.792 -9.277) 9.510 4.877 ( -8.008 0.002 6.973) 10.619 5.272 ( 3.338 -42.237 1.914) 42.412 5.601 ( -2.122 -9.878 15.179) 18.234 6.789 ( 5.823 12.247 -19.984) 24.151 7.767 ( -9.116 -3.071 11.041) 14.644 8.555 ( -1.795 -1.427 -2.064) 3.086 11.666 ( 1.635 9.918 -4.298) 10.932 12.000 ( -5.253 72.404 2.825) 72.650 12.358 ( 5.668 1.657 2.799) 6.535 12.508 ( -3.253 21.354 -0.066) 21.600 13.216 ( -2.359 -2.680 9.028) 9.708 13.735 ( 1.547 -13.167 -10.973) 17.210 15.134 ( -10.576 -15.984 1.919) 19.262 16.475 ( -0.165 10.368 0.013) 10.369 24.260 ( -2.597 18.433 -0.045) 18.615 ======================= Grid point 21 (14/140) ======================= q-point: ( 0.76 -0.01 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.900 ( -5.337 5.337 2.216) 7.866 2.905 ( 8.297 -8.297 -6.497) 13.413 3.421 ( 3.662 -3.662 0.716) 5.228 3.451 ( -2.349 2.349 8.091) 8.747 4.454 ( 3.700 -3.700 -9.706) 11.027 4.463 ( 1.344 -1.344 -16.209) 16.320 4.788 ( -5.567 5.567 10.439) 13.075 4.833 ( 24.405 -24.405 -1.352) 34.540 5.505 ( -1.459 1.459 20.678) 20.780 6.996 ( 1.413 -1.413 -22.392) 22.481 7.610 ( -7.458 7.458 11.793) 15.822 8.511 ( 1.098 -1.098 -2.873) 3.266 11.804 ( -7.502 7.502 -2.517) 10.904 12.320 ( 4.998 -4.998 13.169) 14.946 12.578 ( -18.483 18.483 2.326) 26.243 12.921 ( -9.774 9.774 2.168) 13.992 13.335 ( -32.289 32.289 0.602) 45.668 13.559 ( 12.787 -12.787 -15.260) 23.662 14.702 ( 2.072 -2.072 3.807) 4.804 16.583 ( -4.695 4.695 -0.078) 6.641 24.425 ( -10.163 10.163 -0.197) 14.374 ======================= Grid point 26 (15/140) ======================= q-point: (-0.48 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.577 ( -0.000 -0.840 1.185) 1.453 3.036 ( 0.000 -3.461 -0.517) 3.500 3.131 ( 0.000 -0.111 -0.132) 0.173 3.816 ( -0.000 -13.938 2.334) 14.132 4.275 ( 0.000 11.454 -4.882) 12.451 4.537 ( -0.000 2.645 2.659) 3.750 4.845 ( -0.000 0.233 0.257) 0.347 5.667 ( 0.000 -0.951 -1.888) 2.114 5.713 ( -0.000 -6.123 0.372) 6.134 6.895 ( -0.000 2.488 0.346) 2.512 8.011 ( -0.000 -4.806 0.391) 4.822 8.066 ( -0.000 -1.061 1.456) 1.801 8.913 ( -0.000 -4.892 1.590) 5.144 10.134 ( 0.000 -9.425 -0.160) 9.426 11.451 ( -0.000 -7.261 1.006) 7.330 12.549 ( 0.000 -2.951 -10.159) 10.579 13.507 ( -0.000 -2.707 3.687) 4.575 14.714 ( 0.000 7.024 -2.315) 7.396 15.678 ( -0.000 3.176 -0.045) 3.177 15.905 ( -0.000 -9.187 1.151) 9.258 22.999 ( 0.000 -1.650 -0.633) 1.767 ======================= Grid point 27 (16/140) ======================= q-point: (-0.48 -0.02 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.536 ( 0.058 -5.123 3.374) 6.134 2.931 ( 2.869 -8.635 -3.721) 9.831 3.173 ( 3.407 2.624 1.910) 4.706 3.523 ( 2.642 -13.761 -2.185) 14.181 4.340 ( -8.164 2.439 -11.158) 14.039 4.587 ( -3.174 7.959 7.615) 11.464 5.093 ( 4.700 -6.984 -4.429) 9.513 5.365 ( 15.203 2.144 7.223) 16.968 6.448 ( 33.944 -8.711 -2.542) 35.136 6.862 ( 15.397 2.990 2.208) 15.839 7.758 ( -7.901 -11.801 -0.512) 14.211 8.169 ( 3.875 -4.731 5.079) 7.949 8.238 ( -26.618 -12.190 4.595) 29.635 10.243 ( 34.936 -24.574 0.027) 42.713 11.216 ( 2.775 -17.052 1.962) 17.388 12.358 ( -2.939 -14.519 -25.171) 29.206 13.412 ( -2.839 -2.573 11.131) 11.772 14.836 ( -8.409 10.377 -10.269) 16.848 15.543 ( -7.458 -14.145 4.723) 16.674 15.887 ( 8.128 6.876 -0.554) 10.661 23.028 ( 11.324 -7.577 0.125) 13.626 ======================= Grid point 28 (17/140) ======================= q-point: (-0.48 -0.02 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.393 ( 1.616 -8.888 2.527) 9.381 2.839 ( 6.449 -9.898 -7.785) 14.148 3.339 ( 5.416 -1.977 -2.122) 6.144 3.394 ( 5.147 -3.088 -1.180) 6.117 4.131 ( -5.477 -6.378 -16.341) 18.377 4.799 ( 2.116 14.025 9.083) 16.843 5.027 ( 2.967 -2.517 -0.640) 3.943 5.725 ( 13.715 -7.580 -0.767) 15.689 6.163 ( -20.526 -1.967 11.303) 23.515 7.146 ( -27.296 -5.997 -3.463) 28.160 7.383 ( -0.716 -21.872 8.066) 23.323 8.227 ( 79.973 -5.251 2.443) 80.182 8.400 ( 15.268 -3.028 6.541) 16.884 10.310 ( 33.665 -41.596 -1.051) 53.523 10.981 ( 10.760 -18.086 2.388) 21.180 11.857 ( -1.130 -29.695 -23.450) 37.854 13.307 ( -5.007 -0.129 10.844) 11.945 14.665 ( -9.288 -6.568 -15.404) 19.149 15.291 ( -16.280 13.683 2.986) 21.475 16.190 ( 7.173 5.775 -0.935) 9.256 23.109 ( 20.336 -16.739 4.050) 26.649 ======================= Grid point 29 (18/140) ======================= q-point: (-0.48 -0.02 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( 6.514 -6.514 1.320) 9.307 2.800 ( 9.387 -9.387 -10.265) 16.781 3.311 ( 6.823 -6.823 -8.463) 12.835 3.494 ( -0.016 0.016 4.390) 4.390 3.994 ( 2.432 -2.432 -17.524) 17.858 4.971 ( -1.149 1.149 1.576) 2.263 5.197 ( -2.726 2.726 4.492) 5.919 5.514 ( -4.359 4.359 3.258) 6.973 5.969 ( -0.544 0.544 7.026) 7.068 6.903 ( -4.461 4.461 -11.104) 12.771 7.056 ( 12.254 -12.254 22.926) 28.739 8.470 ( 5.406 -5.406 9.365) 12.089 9.684 ( 39.749 -39.749 0.726) 56.219 9.703 ( 51.569 -51.569 -6.070) 73.181 10.933 ( 16.607 -16.607 4.855) 23.983 11.441 ( 18.420 -18.420 -16.809) 31.001 13.244 ( -4.012 4.012 6.889) 8.924 14.479 ( -2.085 2.085 -14.560) 14.856 15.286 ( -20.773 20.773 -0.973) 29.394 16.328 ( 0.431 -0.431 -1.189) 1.336 23.148 ( 22.800 -22.800 6.501) 32.892 ======================= Grid point 33 (19/140) ======================= q-point: ( 0.52 -0.02 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.607 ( -1.878 2.932 -1.044) 3.635 3.046 ( -2.815 0.718 0.053) 2.905 3.137 ( 0.868 0.670 0.517) 1.212 3.760 ( -8.136 -3.732 -1.260) 9.039 4.260 ( 3.933 0.821 5.457) 6.777 4.481 ( 2.653 -3.682 -3.040) 5.463 5.188 ( -2.376 8.093 1.676) 8.599 5.329 ( 1.053 11.104 -2.842) 11.510 6.621 ( -7.980 15.371 1.018) 17.348 6.775 ( 5.557 35.959 -0.684) 36.393 7.913 ( -3.858 -11.174 0.637) 11.839 8.207 ( -0.802 10.873 -1.427) 10.996 8.430 ( -5.133 -35.260 -2.271) 35.704 10.578 ( -8.693 34.012 -0.063) 35.106 11.462 ( -6.813 1.149 -0.825) 6.958 12.515 ( -2.963 -3.277 10.035) 10.965 13.470 ( -2.346 -3.588 -3.581) 5.586 14.632 ( 6.727 -7.876 2.177) 10.584 15.756 ( -0.001 6.064 -0.812) 6.119 15.855 ( -6.422 -3.687 -0.307) 7.412 23.112 ( -1.628 11.165 0.520) 11.295 ======================= Grid point 34 (20/140) ======================= q-point: ( 0.52 -0.02 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.564 ( -7.963 2.949 -1.900) 8.702 2.992 ( -5.451 3.134 3.234) 7.071 3.248 ( 5.683 3.561 -1.410) 6.853 3.566 ( -8.791 0.888 3.021) 9.338 4.245 ( -4.920 -1.457 13.025) 14.000 4.563 ( 9.081 1.069 -8.450) 12.450 5.056 ( -0.439 -3.256 -2.680) 4.240 5.861 ( -5.739 24.106 1.155) 24.806 6.204 ( -1.812 -21.892 -7.492) 23.209 7.253 ( -4.648 -38.855 3.441) 39.283 7.760 ( -15.227 -5.433 -3.410) 16.523 8.317 ( -3.827 74.997 -4.179) 75.211 8.437 ( -0.804 23.115 -3.136) 23.341 10.960 ( -24.231 36.028 -0.171) 43.418 11.303 ( -13.867 6.063 -1.053) 15.171 12.278 ( -13.228 -4.783 24.491) 28.243 13.331 ( -1.946 -5.168 -10.172) 11.574 14.618 ( 10.851 -13.017 8.507) 18.961 15.346 ( -16.632 -11.961 -4.551) 20.986 16.078 ( 5.279 10.459 0.652) 11.734 23.342 ( -7.227 19.497 -0.403) 20.798 ======================= Grid point 35 (21/140) ======================= q-point: ( 0.52 -0.02 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.471 ( -8.957 5.978 -1.193) 10.835 2.967 ( -6.899 6.415 7.786) 12.222 3.421 ( 1.952 1.861 0.344) 2.719 3.448 ( -1.937 0.480 2.160) 2.940 4.099 ( -7.810 2.357 16.267) 18.197 4.840 ( 12.196 1.444 -8.989) 15.219 5.054 ( 4.396 -0.848 -8.840) 9.909 5.581 ( -5.860 -17.981 -0.979) 18.937 6.005 ( -3.881 -8.087 -2.990) 9.455 6.824 ( 3.890 -0.360 9.175) 9.972 7.357 ( -15.873 -0.660 -16.491) 22.898 8.541 ( -2.060 5.092 -6.834) 8.768 9.967 ( -11.778 83.068 0.574) 83.901 10.946 ( -48.629 30.624 1.639) 57.492 11.238 ( -13.959 14.981 -2.737) 20.658 11.843 ( -20.824 0.061 25.246) 32.726 13.199 ( 0.438 -5.617 -10.663) 12.060 14.484 ( 0.127 -8.962 14.866) 17.359 14.949 ( 8.916 -16.946 -6.508) 20.224 16.319 ( 1.260 5.591 0.759) 5.782 23.535 ( -15.612 21.326 -2.696) 26.567 ======================= Grid point 39 (22/140) ======================= q-point: ( 0.28 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( -0.000 18.641 5.417) 19.412 2.552 ( 0.000 9.588 -5.976) 11.298 3.174 ( 0.000 12.715 -0.876) 12.745 3.220 ( 0.000 -2.517 -2.731) 3.713 4.205 ( -0.000 18.259 14.255) 23.164 4.729 ( -0.000 9.010 2.048) 9.240 4.959 ( 0.000 -5.174 -5.366) 7.454 5.371 ( -0.000 -9.100 0.986) 9.153 5.520 ( -0.000 -0.417 3.422) 3.447 7.089 ( -0.000 -7.096 1.569) 7.267 7.666 ( 0.000 19.988 -12.338) 23.489 8.071 ( 0.000 2.391 -4.880) 5.434 8.435 ( 0.000 25.992 -7.147) 26.957 9.123 ( -0.000 37.083 1.196) 37.102 10.740 ( -0.000 20.145 6.092) 21.046 11.518 ( -0.000 26.777 12.549) 29.572 13.707 ( 0.000 3.160 -17.187) 17.475 14.538 ( -0.000 9.968 20.663) 22.942 15.656 ( 0.000 -8.178 -0.097) 8.178 15.978 ( 0.000 -10.197 0.116) 10.197 22.755 ( 0.000 11.418 -4.395) 12.235 ======================= Grid point 40 (23/140) ======================= q-point: ( 0.28 -0.03 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.593 ( -0.561 1.899 -1.960) 2.786 2.863 ( 3.052 11.900 2.793) 12.599 3.208 ( 3.377 -4.914 -1.313) 6.106 3.574 ( 1.186 19.820 -5.892) 20.712 4.144 ( -11.702 2.665 8.013) 14.431 4.779 ( -0.390 -10.699 -11.829) 15.954 5.009 ( 6.122 8.633 3.427) 11.125 5.347 ( 11.736 -4.160 8.492) 15.071 6.398 ( 55.220 7.531 1.664) 55.756 6.810 ( -2.321 -4.904 5.306) 7.589 7.851 ( -18.404 12.403 -5.877) 22.958 8.249 ( 11.758 -0.478 -2.296) 11.989 8.421 ( -21.974 12.224 -13.439) 28.511 10.243 ( 35.203 24.824 -0.009) 43.076 11.118 ( 1.694 14.809 11.474) 18.810 11.969 ( -2.072 20.943 11.208) 23.844 13.704 ( -3.787 0.833 -16.979) 17.416 14.553 ( -7.483 -2.193 16.765) 18.490 15.633 ( -6.970 11.871 -3.558) 14.218 15.879 ( 7.770 -6.896 0.296) 10.393 23.032 ( 11.547 5.262 -0.182) 12.690 ======================= Grid point 41 (24/140) ======================= q-point: ( 0.28 -0.03 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.699 ( 5.378 2.989 -0.596) 6.182 3.066 ( 1.263 3.981 0.261) 4.184 3.125 ( 0.460 -5.179 1.354) 5.373 3.776 ( -5.561 4.880 -7.269) 10.372 4.185 ( 1.533 10.210 6.957) 12.450 4.581 ( 1.164 -8.905 -9.353) 12.967 5.074 ( -3.203 -2.161 0.111) 3.865 5.764 ( 24.364 2.856 13.000) 27.763 6.291 ( -17.692 -3.517 -1.900) 18.139 7.297 ( -45.593 4.300 0.734) 45.801 7.957 ( 24.786 3.327 0.883) 25.024 8.443 ( 9.745 -1.925 -0.648) 9.955 8.569 ( 58.622 -1.601 -12.781) 60.020 11.273 ( 31.419 7.737 0.759) 32.367 11.377 ( 6.612 6.271 10.672) 14.033 12.276 ( -3.784 16.046 4.152) 17.001 13.590 ( -8.089 -0.974 -16.347) 18.265 14.276 ( -11.646 -3.216 12.502) 17.385 15.707 ( -10.603 8.491 -2.030) 13.735 15.982 ( 12.481 -2.927 0.213) 12.821 23.419 ( 19.769 1.931 0.134) 19.863 ======================= Grid point 42 (25/140) ======================= q-point: (-0.72 -0.03 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.821 ( 6.933 -6.528 -1.462) 9.634 3.007 ( -2.241 2.601 0.537) 3.475 3.222 ( 2.878 3.904 0.597) 4.887 3.699 ( -5.293 -0.542 -6.259) 8.215 4.400 ( 1.668 6.001 5.161) 8.089 4.488 ( 0.299 -1.569 0.458) 1.661 4.908 ( -3.155 -6.988 -2.016) 7.928 5.764 ( -17.321 -2.785 -5.182) 18.293 6.203 ( -20.570 -8.264 8.256) 23.655 6.532 ( -5.940 10.155 5.871) 13.148 7.871 ( -6.633 -8.916 -8.209) 13.815 8.534 ( 3.822 -2.396 1.600) 4.787 10.280 ( 93.280 -3.409 -0.897) 93.346 11.501 ( 7.157 -0.878 6.135) 9.467 11.947 ( 31.724 -8.043 0.450) 32.731 12.454 ( -5.411 11.089 -3.640) 12.865 13.345 ( -8.217 -6.391 -13.131) 16.757 14.036 ( -15.891 6.824 10.961) 20.475 15.426 ( -13.380 -12.121 -1.168) 18.092 16.245 ( 12.534 1.839 -0.145) 12.669 23.849 ( 22.056 -1.934 -0.049) 22.141 ======================= Grid point 43 (26/140) ======================= q-point: (-0.72 -0.03 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.780 ( 6.606 -8.060 -0.709) 10.445 3.064 ( -5.842 7.714 2.976) 10.124 3.351 ( 3.899 2.932 -4.672) 6.755 3.554 ( -6.148 -2.152 -5.524) 8.541 4.480 ( -0.308 3.207 11.120) 11.578 4.520 ( -1.842 3.183 7.961) 8.769 4.716 ( -0.121 -7.151 -5.749) 9.177 5.407 ( -26.745 9.615 -2.681) 28.547 5.537 ( -11.102 -3.158 -7.950) 14.016 6.915 ( 10.802 6.511 15.339) 19.859 7.532 ( -1.048 -14.309 -8.730) 16.795 8.524 ( 0.250 -1.460 3.548) 3.845 11.609 ( 11.600 -7.300 2.887) 14.006 11.773 ( 64.507 -17.331 -1.672) 66.815 12.295 ( 25.272 -9.651 -6.481) 27.817 12.532 ( 6.620 -1.234 -6.191) 9.147 13.027 ( -2.974 -16.071 -2.788) 16.580 13.903 ( -19.901 15.617 10.936) 27.560 14.850 ( -10.652 -13.488 -3.288) 17.498 16.461 ( 7.498 -1.423 -0.049) 7.632 24.148 ( 17.540 -9.080 0.320) 19.754 ======================= Grid point 49 (27/140) ======================= q-point: ( 0.28 -0.03 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.188 ( -21.865 2.701 -1.263) 22.067 2.203 ( -21.132 9.250 7.765) 24.340 3.058 ( -0.365 -2.496 0.614) 2.596 3.385 ( 3.066 8.004 -3.650) 9.315 3.626 ( -25.565 -1.758 19.627) 32.278 4.626 ( -10.623 11.221 3.921) 15.941 4.949 ( -4.270 -1.415 1.126) 4.638 5.667 ( 15.220 1.432 -4.540) 15.948 6.283 ( 1.530 54.141 -1.650) 54.187 6.955 ( 1.021 -16.775 -3.169) 17.102 7.220 ( -16.224 -4.709 -4.145) 17.394 7.512 ( -29.021 -11.077 -11.321) 33.062 8.224 ( -2.618 15.772 -6.529) 17.269 8.759 ( -46.039 26.943 2.299) 53.393 10.394 ( -20.811 8.269 -0.631) 22.403 10.924 ( -32.079 1.172 1.805) 32.151 13.571 ( -4.866 -4.192 -8.390) 10.567 14.347 ( -1.410 -4.823 19.242) 19.887 15.856 ( 19.101 -9.877 5.925) 22.305 16.215 ( 8.360 3.021 0.493) 8.902 22.567 ( -19.711 12.218 -13.146) 26.657 ======================= Grid point 50 (28/140) ======================= q-point: ( 0.28 -0.03 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( -15.232 15.232 2.123) 21.646 2.077 ( -16.884 16.884 10.145) 25.943 3.028 ( 2.019 -2.019 0.699) 2.940 3.338 ( -16.719 16.719 21.149) 31.723 3.514 ( -2.695 2.695 -3.658) 5.283 4.713 ( -16.110 16.110 6.594) 23.719 4.809 ( -2.270 2.270 2.764) 4.236 5.888 ( 8.291 -8.291 -4.447) 12.541 6.535 ( 9.788 -9.788 -11.805) 18.193 6.928 ( -17.268 17.268 -19.701) 31.377 6.956 ( 7.758 -7.758 8.001) 13.579 7.622 ( -43.688 43.688 5.432) 62.023 8.227 ( -34.014 34.014 -4.327) 48.297 8.410 ( -8.317 8.317 -6.754) 13.563 10.295 ( -19.617 19.617 -3.113) 27.917 10.523 ( -18.053 18.053 -9.032) 27.081 13.460 ( 2.823 -2.823 1.351) 4.215 14.293 ( 4.794 -4.794 16.785) 18.103 15.956 ( 18.123 -18.123 8.205) 26.911 16.342 ( 2.258 -2.258 0.958) 3.334 22.484 ( -21.572 21.572 -18.657) 35.760 ======================= Grid point 52 (29/140) ======================= q-point: ( 0.04 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( -0.000 38.032 -0.000) 38.032 0.770 ( -0.000 36.961 -0.000) 36.961 1.356 ( -0.000 64.794 -0.000) 64.794 3.363 ( 0.000 -3.302 0.000) 3.302 3.385 ( 0.000 -1.027 0.000) 1.027 3.915 ( -0.000 8.963 -0.000) 8.963 5.082 ( -0.000 1.146 -0.000) 1.146 5.636 ( 0.000 -1.484 0.000) 1.484 6.307 ( -0.000 21.324 -0.000) 21.324 6.318 ( 0.000 -8.913 0.000) 8.913 6.715 ( -0.000 13.615 -0.000) 13.615 6.985 ( -0.000 20.016 -0.000) 20.016 7.777 ( 0.000 -16.671 0.000) 16.671 8.015 ( -0.000 1.201 -0.000) 1.201 9.309 ( -0.000 26.771 -0.000) 26.771 10.586 ( -0.000 0.660 -0.000) 0.660 13.264 ( -0.000 5.516 -0.000) 5.516 14.266 ( 0.000 -2.340 0.000) 2.340 16.465 ( 0.000 -4.005 0.000) 4.005 16.595 ( 0.000 -13.317 0.000) 13.317 22.069 ( -0.000 10.634 -0.000) 10.634 ======================= Grid point 53 (30/140) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 15.442 26.268 -0.000) 30.470 1.639 ( 13.021 31.267 -0.000) 33.870 2.704 ( 17.073 40.830 -0.000) 44.256 3.141 ( -7.404 -6.016 -0.000) 9.540 3.465 ( 6.052 -0.657 0.000) 6.088 4.318 ( 14.296 14.184 0.000) 20.139 4.861 ( -9.515 1.396 -0.000) 9.617 6.041 ( -2.656 -14.332 0.000) 14.576 6.311 ( 52.435 0.996 0.000) 52.444 6.906 ( -6.818 11.063 -0.000) 12.995 6.998 ( 7.676 35.011 -0.000) 35.842 7.185 ( -20.866 -12.404 -0.000) 24.275 7.794 ( 18.502 44.792 -0.000) 48.463 8.267 ( 14.227 2.473 0.000) 14.441 9.994 ( 12.064 24.578 -0.000) 27.379 10.633 ( -1.072 6.160 -0.000) 6.252 13.408 ( -1.760 11.178 -0.000) 11.316 14.177 ( -2.415 -4.063 0.000) 4.726 16.146 ( -10.693 -18.226 0.000) 21.131 16.355 ( -0.067 -6.140 0.000) 6.140 22.433 ( 9.859 14.676 -0.000) 17.680 ======================= Grid point 54 (31/140) ======================= q-point: ( 0.04 -0.04 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.315 ( 4.364 14.066 -0.000) 14.727 2.333 ( 11.518 17.712 -0.000) 21.128 3.051 ( 4.084 7.541 -0.000) 8.576 3.433 ( 2.708 13.837 -0.000) 14.099 3.549 ( 4.433 -2.583 0.000) 5.131 4.823 ( 10.492 5.835 0.000) 12.005 5.018 ( 10.386 15.944 -0.000) 19.028 5.682 ( -3.463 -15.615 0.000) 15.994 6.589 ( -18.439 -7.113 -0.000) 19.763 6.766 ( -18.772 6.227 -0.000) 19.778 7.434 ( 30.353 13.174 0.000) 33.088 8.194 ( 59.260 22.191 0.000) 63.279 8.557 ( 10.140 1.153 0.000) 10.206 9.267 ( 25.417 55.961 -0.000) 61.463 10.589 ( 12.310 6.565 0.000) 13.951 10.889 ( 0.875 23.425 -0.000) 23.441 13.624 ( -2.726 14.032 -0.000) 14.295 14.014 ( -4.766 -5.146 0.000) 7.014 15.561 ( -13.742 -14.016 0.000) 19.629 16.265 ( 2.437 -4.334 0.000) 4.972 22.989 ( 16.618 13.947 0.000) 21.695 ======================= Grid point 55 (32/140) ======================= q-point: ( 0.04 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( 2.914 6.859 -0.000) 7.453 2.786 ( 6.662 10.267 -0.000) 12.239 3.496 ( 8.927 13.335 -0.000) 16.047 3.508 ( 1.072 -4.523 0.000) 4.649 3.571 ( -2.389 4.643 -0.000) 5.221 5.069 ( 4.412 3.486 0.000) 5.623 5.265 ( -8.295 -15.448 0.000) 17.534 5.580 ( 13.462 13.133 0.000) 18.807 6.200 ( -9.698 -3.674 -0.000) 10.370 6.322 ( -27.878 -4.064 -0.000) 28.172 8.013 ( 7.242 9.030 -0.000) 11.576 8.693 ( 3.772 -1.410 0.000) 4.027 10.024 ( 80.850 14.420 0.000) 82.126 10.886 ( 7.792 7.286 0.000) 10.668 10.913 ( 30.879 51.253 -0.000) 59.836 11.428 ( 5.295 20.460 -0.000) 21.134 13.781 ( -7.574 -6.107 -0.000) 9.729 13.784 ( -6.369 9.003 -0.000) 11.028 15.120 ( -12.456 -2.661 -0.000) 12.737 16.299 ( 6.030 -0.667 0.000) 6.067 23.608 ( 19.378 11.477 0.000) 22.522 ======================= Grid point 56 (33/140) ======================= q-point: ( 0.04 -0.04 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.739 ( 3.006 6.176 -0.000) 6.868 3.035 ( 3.458 5.681 -0.000) 6.651 3.332 ( -1.657 -8.444 0.000) 8.605 3.610 ( -1.087 3.288 -0.000) 3.463 3.909 ( 5.767 10.230 -0.000) 11.744 4.746 ( -12.993 -13.528 0.000) 18.757 5.134 ( 0.820 -1.352 0.000) 1.582 5.455 ( -36.972 -11.261 -0.000) 38.649 6.044 ( -0.750 -2.636 0.000) 2.740 6.092 ( 9.583 9.306 0.000) 13.358 8.134 ( -1.005 -1.242 0.000) 1.598 8.657 ( -2.051 -3.478 0.000) 4.038 11.236 ( 9.575 10.866 -0.000) 14.483 11.770 ( 59.748 17.402 0.000) 62.230 11.856 ( 3.282 13.843 -0.000) 14.227 12.409 ( 43.473 22.325 0.000) 48.870 13.465 ( -11.200 -7.113 -0.000) 13.268 13.701 ( -8.424 0.018 -0.000) 8.424 14.961 ( -13.110 9.569 -0.000) 16.231 16.459 ( 8.118 1.769 0.000) 8.309 24.171 ( 17.203 7.669 0.000) 18.835 ======================= Grid point 57 (34/140) ======================= q-point: ( 0.04 -0.04 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.732 ( -7.602 -2.578 -0.000) 8.027 3.161 ( -0.396 -5.921 0.000) 5.934 3.181 ( 1.246 4.957 -0.000) 5.111 3.650 ( 0.691 0.475 0.000) 0.839 4.141 ( 2.349 5.549 -0.000) 6.026 4.362 ( -5.350 -4.390 -0.000) 6.921 4.459 ( -36.086 -9.524 -0.000) 37.321 5.094 ( 0.692 -3.195 0.000) 3.269 6.020 ( 3.296 -3.284 0.000) 4.653 6.399 ( 3.155 7.789 -0.000) 8.404 8.015 ( -1.973 -5.289 0.000) 5.645 8.513 ( -4.472 -3.046 -0.000) 5.411 11.679 ( 11.748 11.001 0.000) 16.094 12.106 ( -0.126 8.239 -0.000) 8.240 12.833 ( 14.662 6.900 0.000) 16.204 13.068 ( -14.370 -6.206 -0.000) 15.653 13.504 ( 49.214 -0.808 0.000) 49.221 13.683 ( 10.420 1.223 0.000) 10.491 14.836 ( -18.190 6.169 -0.000) 19.208 16.649 ( 6.671 1.345 0.000) 6.805 24.560 ( 10.935 2.733 0.000) 11.271 ======================= Grid point 58 (35/140) ======================= q-point: ( 0.04 -0.04 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.565 ( -3.590 3.590 -0.000) 5.077 3.095 ( 2.274 -2.274 0.000) 3.217 3.271 ( -2.385 2.385 -0.000) 3.373 3.632 ( 2.448 -2.448 0.000) 3.462 3.952 ( -15.254 15.254 -0.000) 21.572 4.226 ( -1.781 1.781 -0.000) 2.519 4.290 ( 0.388 -0.388 0.000) 0.548 5.066 ( 2.424 -2.424 0.000) 3.428 6.022 ( 4.054 -4.054 0.000) 5.733 6.509 ( -3.491 3.491 -0.000) 4.936 7.930 ( 2.474 -2.474 0.000) 3.499 8.426 ( -1.272 1.272 -0.000) 1.799 11.979 ( 2.544 -2.544 0.000) 3.598 12.183 ( -3.638 3.638 -0.000) 5.145 12.793 ( -6.777 6.777 -0.000) 9.584 12.939 ( 1.529 -1.529 0.000) 2.162 13.871 ( 20.616 -20.616 0.000) 29.156 14.232 ( 11.745 -11.745 0.000) 16.610 14.508 ( -10.244 10.244 -0.000) 14.487 16.734 ( 2.310 -2.309 0.000) 3.266 24.697 ( 3.513 -3.513 0.000) 4.968 ======================= Grid point 66 (36/140) ======================= q-point: (-0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 0.000 -26.894 -13.857) 30.254 1.608 ( 0.000 -28.425 -12.225) 30.943 2.848 ( 0.000 -45.916 -28.820) 54.211 3.231 ( -0.000 5.556 3.254) 6.439 3.304 ( -0.000 1.537 4.766) 5.008 4.215 ( 0.000 -13.857 -5.612) 14.950 5.056 ( -0.000 -1.158 2.352) 2.622 5.613 ( 0.000 2.653 -2.174) 3.430 6.006 ( -0.000 15.449 5.625) 16.441 6.650 ( -0.000 -29.829 18.921) 35.324 7.124 ( -0.000 -21.088 1.327) 21.130 7.483 ( 0.000 5.317 -0.855) 5.385 7.525 ( -0.000 -32.481 1.680) 32.525 8.021 ( -0.000 -4.364 2.640) 5.100 9.816 ( -0.000 -27.348 7.756) 28.426 10.085 ( -0.000 -51.473 36.731) 63.234 13.638 ( 0.000 7.937 -6.291) 10.128 14.488 ( 0.000 11.376 -27.526) 29.784 16.352 ( -0.000 7.438 -0.126) 7.440 16.390 ( 0.000 22.124 -12.569) 25.445 21.912 ( -0.000 -33.853 35.207) 48.842 ======================= Grid point 67 (37/140) ======================= q-point: (-0.20 -0.05 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 18.148 -18.148 -20.617) 32.920 1.309 ( 20.850 -20.850 -18.701) 34.917 2.278 ( 33.272 -33.272 -37.205) 59.985 3.228 ( -5.598 5.598 3.566) 8.683 3.395 ( 2.732 -2.732 4.916) 6.253 4.131 ( 11.610 -11.610 -6.734) 17.746 4.850 ( -1.701 1.701 3.783) 4.483 6.141 ( -0.582 0.582 9.849) 9.884 6.156 ( 23.719 -23.719 -2.552) 33.641 6.275 ( 12.936 -12.936 15.950) 24.271 6.804 ( 0.107 -0.107 0.016) 0.152 7.085 ( 20.675 -20.675 -1.328) 29.270 7.474 ( -16.625 16.625 2.062) 23.602 8.076 ( 8.689 -8.689 10.031) 15.862 9.309 ( 51.087 -51.087 71.451) 101.613 9.500 ( 19.570 -19.570 2.347) 27.775 13.760 ( -11.182 11.182 -8.278) 17.849 14.690 ( -22.019 22.019 -41.599) 51.963 16.450 ( -2.576 2.576 -0.459) 3.672 16.628 ( -14.133 14.133 -15.428) 25.249 21.444 ( 35.456 -35.456 53.684) 73.460 ======================= Grid point 70 (38/140) ======================= q-point: (-0.20 -0.05 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( 8.065 -0.322 3.731) 8.892 2.707 ( 13.176 6.554 -4.984) 15.537 3.294 ( 14.393 5.640 0.598) 15.470 3.432 ( -6.139 5.053 1.939) 8.184 3.823 ( 8.952 -5.552 -13.605) 17.206 4.970 ( 2.617 3.389 0.045) 4.282 5.038 ( -5.669 8.685 10.764) 14.948 5.595 ( 2.872 6.801 -11.212) 13.424 6.381 ( -1.248 -18.148 9.142) 20.359 7.020 ( 7.542 -29.904 -6.712) 31.562 7.594 ( 14.182 23.329 8.340) 28.547 8.369 ( 10.179 62.893 11.752) 64.786 8.510 ( -0.116 12.609 4.069) 13.250 10.289 ( 43.294 33.247 -0.856) 54.594 10.917 ( 13.459 9.290 -10.344) 19.351 11.468 ( 24.649 -1.688 -11.497) 27.251 13.574 ( 3.323 -5.788 15.788) 17.140 14.315 ( 6.202 -8.549 -19.128) 21.850 15.349 ( -5.624 -13.487 2.392) 14.807 16.174 ( -5.439 7.094 -0.625) 8.961 23.186 ( 11.506 19.109 3.199) 22.534 ======================= Grid point 71 (39/140) ======================= q-point: (-0.20 -0.05 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.661 ( 8.022 4.070 0.634) 9.018 2.997 ( 6.739 3.677 -2.938) 8.220 3.320 ( -9.662 0.693 1.567) 9.812 3.565 ( 6.994 -2.150 4.487) 8.583 3.995 ( 11.543 2.862 -13.323) 17.859 4.814 ( -11.694 -0.434 10.214) 15.532 5.115 ( -2.976 1.805 2.580) 4.333 5.727 ( 5.412 -11.689 4.874) 13.773 6.147 ( 6.183 -20.828 0.076) 21.727 6.479 ( -4.480 -10.594 -15.607) 19.388 7.938 ( 5.252 -0.795 16.816) 17.635 8.626 ( -2.042 4.235 2.078) 5.140 10.193 ( 8.026 88.007 2.808) 88.417 11.291 ( 8.050 7.926 -15.763) 19.393 11.659 ( 24.654 32.444 0.749) 40.755 11.875 ( 19.266 0.702 -6.814) 20.448 13.447 ( -1.560 -8.327 13.862) 16.246 14.128 ( -4.235 -12.195 -14.010) 19.051 15.182 ( 14.345 -14.110 4.732) 20.671 16.277 ( -1.912 10.165 -0.253) 10.347 23.772 ( 6.260 21.665 0.462) 22.556 ======================= Grid point 72 (40/140) ======================= q-point: (-0.20 -0.05 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.848 ( 4.447 -0.801 -0.863) 4.600 3.085 ( -6.085 0.882 3.681) 7.166 3.203 ( 1.584 1.820 -2.937) 3.801 3.588 ( 2.041 -3.098 5.324) 6.489 4.261 ( 8.314 1.971 -13.163) 15.693 4.571 ( -6.897 -3.399 -4.031) 8.682 5.018 ( -6.083 -1.022 5.208) 8.073 5.279 ( -3.993 -43.780 2.831) 44.053 5.606 ( 1.538 -9.931 19.173) 21.647 6.691 ( 4.124 12.274 -24.219) 27.463 7.894 ( -3.767 -2.972 14.818) 15.576 8.599 ( -2.601 -1.847 -0.500) 3.228 11.567 ( 7.306 9.801 -9.187) 15.292 11.977 ( 7.080 56.195 3.086) 56.723 12.163 ( 12.368 14.374 -3.274) 19.243 12.581 ( -0.954 29.327 1.362) 29.375 13.238 ( -1.401 -6.366 8.085) 10.385 13.780 ( -4.822 -10.777 -7.889) 14.200 15.152 ( 8.809 -16.702 2.608) 19.062 16.475 ( 0.173 10.583 0.012) 10.584 24.264 ( 2.172 18.533 0.092) 18.660 ======================= Grid point 73 (41/140) ======================= q-point: ( 0.80 -0.05 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.787 ( 2.863 -7.997 -6.690) 10.812 2.998 ( -4.678 1.953 4.208) 6.588 3.313 ( 5.086 1.221 -1.273) 5.384 3.530 ( -3.188 -1.687 6.849) 7.741 4.374 ( 4.359 -3.298 -10.487) 11.826 4.413 ( 3.973 -19.424 -4.963) 20.438 4.530 ( 4.958 -14.438 -11.355) 19.026 4.902 ( -5.525 2.174 9.786) 11.446 5.536 ( -1.117 0.090 26.785) 26.808 6.934 ( 3.724 3.204 -25.803) 26.266 7.758 ( -6.569 1.769 12.427) 14.168 8.499 ( -0.268 -3.539 -1.894) 4.023 11.864 ( 1.949 9.614 -2.732) 10.183 12.220 ( 5.335 -4.257 5.531) 8.785 12.688 ( -1.041 -2.522 7.825) 8.288 13.231 ( -11.891 18.033 -6.306) 22.502 13.354 ( 0.704 24.304 -7.116) 25.334 13.692 ( -1.476 21.446 1.396) 21.542 14.798 ( -7.388 -17.657 2.436) 19.295 16.646 ( -1.613 6.638 -0.040) 6.831 24.555 ( -3.185 11.019 -0.053) 11.471 ======================= Grid point 79 (42/140) ======================= q-point: (-0.44 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.541 ( -0.000 -2.974 4.024) 5.004 2.897 ( 0.000 -10.255 -3.963) 10.994 3.135 ( -0.000 0.480 2.001) 2.058 3.492 ( 0.000 -16.524 -1.597) 16.601 4.501 ( 0.000 8.769 -8.545) 12.244 4.646 ( -0.000 8.480 6.287) 10.556 4.841 ( -0.000 -1.224 0.083) 1.227 5.502 ( -0.000 -13.550 2.101) 13.712 5.637 ( 0.000 -1.644 -5.011) 5.274 6.973 ( -0.000 4.610 2.220) 5.117 7.823 ( -0.000 -14.127 1.750) 14.235 8.025 ( -0.000 -3.030 4.309) 5.268 8.718 ( -0.000 -14.774 3.788) 15.252 9.776 ( 0.000 -25.868 -0.569) 25.874 11.189 ( -0.000 -18.206 2.343) 18.357 12.388 ( 0.000 -15.015 -25.397) 29.504 13.441 ( -0.000 -2.785 11.505) 11.838 14.925 ( 0.000 10.533 -10.774) 15.068 15.624 ( -0.000 -14.113 4.344) 14.767 15.794 ( -0.000 8.135 -0.120) 8.136 22.914 ( 0.000 -7.805 -0.012) 7.805 ======================= Grid point 80 (43/140) ======================= q-point: (-0.44 -0.06 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( -2.319 -8.178 3.729) 9.283 2.713 ( 5.895 -13.209 -7.842) 16.454 3.229 ( 5.766 2.108 2.773) 6.736 3.271 ( 5.472 -9.978 -5.593) 12.680 4.312 ( -12.773 -6.148 -15.961) 21.347 4.774 ( 0.040 8.448 6.468) 10.640 4.942 ( 5.835 -6.036 -4.558) 9.553 5.400 ( 13.074 1.802 9.177) 16.075 6.305 ( 39.486 -5.025 -2.809) 39.904 6.892 ( 4.619 -0.012 4.754) 6.629 7.440 ( -1.686 -20.673 5.359) 21.422 7.855 ( -31.995 -20.171 3.323) 37.968 8.139 ( 13.371 -3.311 6.684) 15.311 9.626 ( 34.149 -37.035 -0.693) 50.381 10.819 ( 5.541 -22.409 2.914) 23.267 11.879 ( -0.922 -34.862 -22.270) 41.378 13.388 ( -2.963 0.400 11.336) 11.723 14.836 ( -7.234 -8.896 -15.993) 19.678 15.556 ( -9.693 16.692 0.710) 19.315 16.050 ( 6.209 8.999 -0.585) 10.948 22.776 ( 12.285 -18.701 5.059) 22.940 ======================= Grid point 81 (44/140) ======================= q-point: (-0.44 -0.06 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( 2.336 -7.857 -0.295) 8.202 2.608 ( 9.852 -13.040 -11.604) 20.044 3.183 ( 5.454 -7.642 -8.771) 12.848 3.433 ( 5.809 1.103 5.642) 8.173 3.995 ( -2.138 -7.439 -19.607) 21.079 4.950 ( 4.408 -3.332 -3.751) 6.679 5.047 ( 10.822 4.345 -1.672) 11.781 5.618 ( 2.359 0.409 4.621) 5.204 6.150 ( -19.413 1.672 13.526) 23.719 6.880 ( 3.324 -23.169 19.226) 30.290 7.087 ( -12.555 -3.628 -7.615) 15.126 8.104 ( 80.287 -7.670 -1.508) 80.667 8.316 ( 10.726 -5.543 10.635) 16.090 9.310 ( 22.502 -58.394 -2.854) 62.644 10.602 ( 15.775 -19.771 4.092) 25.622 11.139 ( 11.832 -40.612 -7.653) 42.987 13.343 ( -5.510 4.033 4.627) 8.248 14.576 ( -7.109 -0.092 -15.569) 17.116 15.695 ( -19.307 23.738 -6.083) 31.197 16.297 ( 2.746 4.715 -1.278) 5.604 22.671 ( 23.888 -27.193 11.238) 37.900 ======================= Grid point 86 (45/140) ======================= q-point: ( 0.56 -0.06 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.688 ( -3.807 5.044 -0.484) 6.338 3.052 ( -0.763 -0.247 -1.162) 1.412 3.163 ( 2.138 2.015 1.531) 3.313 3.696 ( -3.666 -3.228 0.366) 4.899 4.315 ( -1.871 4.264 5.554) 7.247 4.444 ( 2.978 0.584 -3.287) 4.474 5.055 ( 0.271 -7.305 -1.877) 7.547 5.942 ( -2.206 32.648 0.579) 32.727 6.228 ( -0.590 -24.464 -2.680) 24.617 7.319 ( -1.755 -45.767 1.262) 45.818 7.968 ( -5.429 -10.609 -0.432) 11.925 8.379 ( -2.386 79.708 -2.373) 79.779 8.433 ( 1.012 22.434 -0.727) 22.468 11.277 ( -7.904 34.551 -0.083) 35.444 11.505 ( -5.684 3.814 -0.407) 6.857 12.427 ( -2.985 -5.364 9.623) 11.414 13.370 ( -1.404 -6.379 -3.273) 7.306 14.424 ( 6.113 -12.622 1.573) 14.112 15.667 ( -11.121 -10.481 -1.482) 15.353 15.989 ( 3.410 12.139 0.447) 12.616 23.423 ( -1.645 19.535 0.263) 19.606 ======================= Grid point 87 (46/140) ======================= q-point: ( 0.56 -0.06 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.650 ( -8.693 5.435 -0.360) 10.258 3.058 ( -1.934 3.477 2.680) 4.797 3.292 ( 6.697 0.446 -0.697) 6.748 3.547 ( -4.807 -2.589 2.762) 6.119 4.275 ( -9.027 4.136 13.998) 17.162 4.617 ( 8.896 3.658 -8.905) 13.108 4.989 ( 3.169 -3.589 -8.962) 10.161 5.676 ( -3.494 -22.511 -0.943) 22.800 6.126 ( -8.005 -21.335 -2.221) 22.895 6.731 ( 5.719 3.917 6.195) 9.297 7.632 ( -11.099 -6.271 -9.198) 15.720 8.563 ( -0.417 4.576 -4.003) 6.094 10.162 ( -7.855 89.928 -0.311) 90.271 11.456 ( -9.314 9.327 -0.116) 13.182 11.651 ( -23.263 33.087 0.075) 40.446 12.186 ( -12.044 -3.424 22.738) 25.957 13.213 ( -1.195 -6.647 -8.901) 11.174 14.335 ( 11.834 -15.196 5.027) 19.906 15.086 ( -18.133 -13.810 -3.429) 23.050 16.283 ( 2.165 9.882 0.389) 10.123 23.761 ( -7.447 21.632 -0.567) 22.886 ======================= Grid point 88 (47/140) ======================= q-point: ( 0.56 -0.06 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.612 ( -7.789 7.789 -0.058) 11.015 3.084 ( -4.800 4.800 6.911) 9.687 3.376 ( 5.387 -5.387 -2.873) 8.142 3.455 ( -0.510 0.510 2.935) 3.022 4.212 ( -8.219 8.219 15.859) 19.662 4.814 ( 5.369 -5.369 -6.591) 10.055 4.986 ( 4.237 -4.237 -22.398) 23.186 5.350 ( 4.902 -4.902 5.565) 8.890 5.713 ( 16.227 -16.227 -0.777) 22.961 6.959 ( -7.318 7.318 18.603) 21.288 7.390 ( -4.712 4.712 -23.789) 24.705 8.599 ( -1.143 1.143 -5.593) 5.822 11.243 ( -37.424 37.424 1.729) 52.954 11.465 ( -15.764 15.764 -3.735) 22.604 11.734 ( -43.340 43.340 2.088) 61.328 11.883 ( -5.581 5.581 25.974) 27.147 13.098 ( 3.986 -3.986 -10.706) 12.100 14.286 ( 11.936 -11.936 9.292) 19.269 14.706 ( 4.537 -4.537 -5.950) 8.750 16.409 ( -3.572 3.572 0.347) 5.063 23.913 ( -16.070 16.070 -1.401) 22.770 ======================= Grid point 92 (48/140) ======================= q-point: ( 0.32 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.603 ( 0.000 -0.953 -1.921) 2.144 2.826 ( -0.000 13.580 2.810) 13.867 3.170 ( 0.000 -2.554 -1.330) 2.879 3.560 ( 0.000 22.313 -6.372) 23.205 4.356 ( -0.000 -1.852 4.751) 5.099 4.797 ( 0.000 -10.471 -9.119) 13.885 4.840 ( -0.000 2.350 0.150) 2.355 5.370 ( -0.000 7.222 13.708) 15.494 5.551 ( -0.000 3.421 3.221) 4.699 6.955 ( -0.000 -5.979 2.747) 6.580 7.997 ( 0.000 13.016 -11.704) 17.504 8.101 ( 0.000 0.595 -2.994) 3.052 8.824 ( 0.000 13.158 -6.793) 14.809 9.765 ( -0.000 26.388 0.490) 26.393 11.102 ( -0.000 15.731 10.725) 19.039 11.990 ( -0.000 21.097 11.807) 24.176 13.742 ( 0.000 1.180 -17.474) 17.513 14.633 ( -0.000 -2.146 17.177) 17.311 15.707 ( 0.000 11.769 -3.257) 12.211 15.792 ( 0.000 -8.080 0.085) 8.080 22.915 ( -0.000 5.308 -0.088) 5.309 ======================= Grid point 93 (49/140) ======================= q-point: ( 0.32 -0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.609 ( 3.371 -0.267 0.520) 3.421 3.042 ( 1.036 5.754 0.414) 5.861 3.123 ( -0.075 -3.044 0.553) 3.095 3.893 ( -6.092 8.727 -10.290) 14.804 4.173 ( -1.076 3.658 3.416) 5.119 4.581 ( -1.153 -8.377 -6.392) 10.600 5.152 ( 6.199 5.355 1.674) 8.361 5.253 ( 11.463 -5.086 9.115) 15.504 6.556 ( 49.139 7.611 4.380) 49.918 6.709 ( 3.315 -5.247 4.650) 7.755 8.030 ( -17.195 5.423 -7.679) 19.597 8.230 ( 10.271 -1.531 -0.617) 10.403 8.542 ( -26.177 0.105 -8.837) 27.628 10.578 ( 34.134 8.582 -0.014) 35.196 11.336 ( 0.776 6.244 11.273) 12.910 12.339 ( -2.330 16.534 5.578) 17.604 13.719 ( -4.678 -0.010 -18.343) 18.930 14.469 ( -7.342 -2.960 13.453) 15.610 15.764 ( 8.111 -2.338 -0.081) 8.441 15.876 ( -5.595 6.506 -1.382) 8.692 23.103 ( 11.342 2.315 0.292) 11.579 ======================= Grid point 94 (50/140) ======================= q-point: (-0.68 -0.07 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.681 ( 6.647 -5.085 0.152) 8.370 3.037 ( -1.022 -0.306 0.215) 1.088 3.166 ( 2.386 3.188 0.881) 4.078 3.793 ( -3.979 -2.483 -8.037) 9.305 4.357 ( 1.977 4.992 0.176) 5.372 4.475 ( 0.647 -0.121 -3.662) 3.721 5.002 ( -6.392 -4.405 3.057) 8.343 5.792 ( 28.418 -0.146 10.475) 30.287 6.209 ( -21.086 -4.747 0.821) 21.629 7.340 ( -45.205 -0.108 -0.712) 45.211 7.946 ( 10.899 -5.008 1.058) 12.042 8.394 ( 12.982 -3.369 0.282) 13.415 8.493 ( 67.847 -5.175 -7.705) 68.479 11.273 ( 34.352 -8.060 0.274) 35.286 11.396 ( 4.869 -4.248 7.849) 10.166 12.556 ( -4.599 12.122 -2.586) 13.220 13.506 ( -7.540 -9.061 -14.831) 18.945 14.333 ( -13.486 10.467 9.790) 19.679 15.656 ( -9.425 -12.885 -0.181) 15.965 15.998 ( 11.574 3.771 -0.453) 12.181 23.429 ( 19.271 -1.362 -0.237) 19.320 ======================= Grid point 95 (51/140) ======================= q-point: (-0.68 -0.07 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.646 ( 6.534 -9.588 0.069) 11.603 3.100 ( 1.487 4.601 -1.606) 5.095 3.291 ( 2.830 3.306 -0.260) 4.360 3.660 ( -4.140 -2.986 -7.497) 9.070 4.456 ( 2.698 3.086 2.965) 5.059 4.522 ( 0.165 0.545 -4.581) 4.616 4.807 ( -6.797 -1.241 7.132) 9.931 5.679 ( -15.993 -5.840 -1.345) 17.080 6.049 ( -13.184 -6.641 5.266) 15.674 6.711 ( -3.684 7.653 4.574) 9.647 7.623 ( -6.586 -15.829 -4.904) 17.832 8.482 ( 4.439 -3.064 3.609) 6.490 10.169 ( 90.429 -7.480 -0.683) 90.740 11.395 ( 10.227 -9.578 3.904) 14.545 11.649 ( 34.062 -22.440 0.274) 40.790 12.606 ( -5.935 1.155 -15.230) 16.387 13.123 ( -5.477 -14.104 -0.717) 15.147 14.308 ( -20.059 19.553 6.094) 28.668 15.077 ( -11.700 -19.262 -1.765) 22.606 16.291 ( 9.556 2.403 -0.303) 9.858 23.752 ( 21.573 -8.560 0.340) 23.211 ======================= Grid point 96 (52/140) ======================= q-point: (-0.68 -0.07 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.613 ( 8.487 -8.487 -0.145) 12.004 3.185 ( -1.902 1.902 -1.710) 3.187 3.369 ( -0.040 0.040 -3.191) 3.191 3.557 ( -2.260 2.260 -6.036) 6.830 4.486 ( 5.293 -5.293 -9.746) 12.289 4.602 ( -7.660 7.660 15.070) 18.560 4.681 ( -4.290 4.290 5.468) 8.167 5.447 ( 1.461 -1.461 -3.914) 4.426 5.700 ( -15.856 15.856 0.507) 22.430 6.995 ( 2.604 -2.604 14.576) 15.034 7.252 ( 9.165 -9.165 -10.306) 16.559 8.487 ( 2.650 -2.650 4.902) 6.170 11.268 ( 38.572 -38.572 -0.793) 54.555 11.402 ( 13.358 -13.358 2.421) 19.045 11.767 ( 44.774 -44.774 -1.156) 63.330 12.354 ( 7.087 -7.087 -19.745) 22.144 12.914 ( -4.037 4.037 8.033) 9.855 14.302 ( -22.886 22.886 5.154) 32.774 14.711 ( 0.433 -0.433 -4.472) 4.514 16.416 ( 3.211 -3.211 -0.246) 4.548 23.889 ( 17.055 -17.055 0.904) 24.137 ======================= Grid point 102 (53/140) ======================= q-point: ( 0.32 -0.07 -0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.259 ( -12.822 4.484 -3.678) 14.073 2.411 ( -16.335 10.915 7.456) 21.013 3.070 ( -6.906 4.025 2.722) 8.444 3.519 ( 2.204 4.840 -2.924) 6.069 3.622 ( -11.861 1.078 16.355) 20.232 4.862 ( -5.493 9.489 3.736) 11.583 5.025 ( -9.815 9.921 0.679) 13.972 5.672 ( 10.635 -2.204 -1.232) 10.931 6.413 ( 2.814 -18.738 -12.339) 22.612 6.911 ( -2.528 -17.000 9.230) 19.509 7.277 ( -17.359 17.054 -15.999) 29.123 8.121 ( -15.105 71.332 -3.897) 73.018 8.492 ( -2.418 10.277 -6.412) 12.352 9.269 ( -57.573 23.667 0.901) 62.254 10.641 ( -14.917 16.360 1.386) 22.182 10.961 ( -25.333 2.598 7.962) 26.681 13.480 ( -4.398 -4.066 -8.975) 10.791 14.240 ( -0.120 -5.331 16.847) 17.671 15.595 ( 16.938 -15.487 3.474) 23.213 16.274 ( 4.450 2.532 0.891) 5.197 22.889 ( -18.294 19.031 -9.229) 27.965 ======================= Grid point 105 (54/140) ======================= q-point: ( 0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( -0.000 30.925 -0.000) 30.925 1.502 ( -0.000 36.841 -0.000) 36.841 2.522 ( -0.000 52.180 -0.000) 52.180 3.265 ( 0.000 -6.331 0.000) 6.331 3.355 ( 0.000 -1.965 0.000) 1.965 4.153 ( -0.000 14.282 -0.000) 14.282 5.087 ( 0.000 -0.803 0.000) 0.803 5.592 ( 0.000 -2.876 0.000) 2.876 6.064 ( 0.000 -16.060 0.000) 16.060 6.849 ( -0.000 28.843 -0.000) 28.843 7.141 ( -0.000 30.777 -0.000) 30.777 7.473 ( 0.000 -13.295 0.000) 13.295 7.543 ( -0.000 35.021 -0.000) 35.021 8.047 ( -0.000 1.991 -0.000) 1.991 9.874 ( -0.000 27.623 -0.000) 27.623 10.646 ( -0.000 6.880 -0.000) 6.880 13.441 ( -0.000 12.590 -0.000) 12.590 14.201 ( 0.000 -4.008 0.000) 4.008 16.257 ( 0.000 -19.256 0.000) 19.256 16.350 ( 0.000 -7.441 0.000) 7.441 22.332 ( -0.000 14.584 -0.000) 14.584 ======================= Grid point 106 (55/140) ======================= q-point: ( 0.08 -0.08 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( 9.929 22.761 -0.000) 24.832 2.232 ( 3.571 26.580 -0.000) 26.819 3.057 ( -3.967 -0.843 -0.000) 4.055 3.401 ( -0.161 28.931 -0.000) 28.932 3.422 ( 7.651 -3.525 0.000) 8.424 4.584 ( 11.363 11.844 -0.000) 16.413 4.937 ( -2.116 6.171 -0.000) 6.524 5.711 ( -0.265 -18.057 0.000) 18.059 6.302 ( 61.366 -0.760 0.000) 61.371 6.992 ( -20.165 -7.759 -0.000) 21.606 7.212 ( -18.034 18.464 -0.000) 25.810 7.695 ( 1.111 33.418 -0.000) 33.436 8.293 ( 15.195 0.445 0.000) 15.201 8.733 ( 27.816 47.608 -0.000) 55.138 10.391 ( 6.769 14.830 -0.000) 16.302 10.906 ( -1.405 21.577 -0.000) 21.622 13.711 ( -4.864 18.944 -0.000) 19.559 14.088 ( -2.622 -4.646 0.000) 5.335 15.795 ( -8.944 -15.823 0.000) 18.176 16.209 ( 2.734 -8.296 0.000) 8.735 22.712 ( 10.384 12.647 -0.000) 16.363 ======================= Grid point 107 (56/140) ======================= q-point: ( 0.08 -0.08 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.506 ( -1.776 6.413 -0.000) 6.654 2.655 ( 6.682 14.382 -0.000) 15.859 3.327 ( 7.241 18.521 -0.000) 19.886 3.453 ( 4.841 -6.737 0.000) 8.296 3.657 ( -6.559 9.253 -0.000) 11.342 4.951 ( 7.559 6.443 0.000) 9.933 5.289 ( 14.186 11.186 0.000) 18.065 5.352 ( -1.170 -17.053 0.000) 17.093 6.484 ( -18.008 -4.325 -0.000) 18.520 6.939 ( -32.008 10.279 -0.000) 33.618 7.670 ( 41.348 10.549 0.000) 42.673 8.543 ( 49.156 13.460 0.000) 50.965 8.548 ( 10.835 -1.663 0.000) 10.962 10.280 ( 33.205 43.750 -0.000) 54.924 10.745 ( 5.949 10.095 -0.000) 11.717 11.380 ( 0.197 24.671 -0.000) 24.672 13.915 ( -5.747 -4.492 -0.000) 7.294 13.938 ( -8.641 15.073 -0.000) 17.374 15.374 ( -12.328 -2.926 -0.000) 12.670 16.167 ( 7.051 -5.290 0.000) 8.815 23.221 ( 18.536 9.146 0.000) 20.669 ======================= Grid point 108 (57/140) ======================= q-point: ( 0.08 -0.08 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.669 ( 3.491 8.077 -0.000) 8.800 2.963 ( 3.617 7.672 -0.000) 8.482 3.337 ( 1.126 -10.261 0.000) 10.322 3.671 ( -5.035 5.100 -0.000) 7.167 3.802 ( 4.919 14.994 -0.000) 15.780 4.958 ( -7.083 -15.118 0.000) 16.695 5.104 ( 2.168 -0.197 0.000) 2.177 5.826 ( 14.849 11.638 0.000) 18.867 6.130 ( -8.963 -3.942 -0.000) 9.791 6.280 ( -42.637 -0.564 -0.000) 42.640 8.134 ( 1.678 2.869 -0.000) 3.324 8.645 ( 3.736 -3.068 0.000) 4.834 10.239 ( 87.142 7.380 0.000) 87.454 11.075 ( 6.473 11.355 -0.000) 13.070 11.667 ( 35.009 25.296 0.000) 43.192 11.825 ( 0.048 19.175 -0.000) 19.175 13.677 ( -10.017 -3.836 -0.000) 10.727 13.893 ( -10.531 0.198 -0.000) 10.533 15.234 ( -13.757 13.098 -0.000) 18.995 16.274 ( 10.273 -1.804 0.000) 10.430 23.777 ( 21.670 5.745 0.000) 22.418 ======================= Grid point 109 (58/140) ======================= q-point: ( 0.08 -0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.841 ( -2.612 3.998 -0.000) 4.776 3.145 ( 1.686 -9.803 0.000) 9.947 3.149 ( 2.193 5.999 -0.000) 6.387 3.668 ( -2.702 2.022 -0.000) 3.375 4.101 ( 1.505 9.097 -0.000) 9.221 4.517 ( -9.498 -9.235 -0.000) 13.247 5.075 ( 0.822 -4.513 0.000) 4.588 5.300 ( -47.073 -4.327 -0.000) 47.272 5.966 ( 0.964 -5.418 0.000) 5.503 6.291 ( 8.465 10.766 -0.000) 13.695 8.061 ( -2.811 -6.123 0.000) 6.737 8.587 ( -2.337 -3.349 0.000) 4.084 11.461 ( 9.796 10.900 -0.000) 14.655 12.014 ( 73.629 6.898 0.000) 73.951 12.128 ( -2.031 13.274 -0.000) 13.429 12.593 ( 32.307 -0.015 0.000) 32.307 13.366 ( -15.262 -1.870 -0.000) 15.376 13.653 ( -4.776 -4.967 0.000) 6.891 15.184 ( -16.560 7.940 -0.000) 18.365 16.475 ( 10.623 0.178 0.000) 10.624 24.265 ( 18.549 2.079 0.000) 18.665 ======================= Grid point 110 (59/140) ======================= q-point: ( 0.08 -0.08 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.714 ( -10.194 2.087 -0.000) 10.405 3.044 ( 3.043 -5.888 0.000) 6.628 3.300 ( -0.359 6.877 -0.000) 6.887 3.621 ( -1.067 -3.211 0.000) 3.384 4.243 ( -0.199 4.531 -0.000) 4.535 4.309 ( -2.571 -1.345 -0.000) 2.901 4.465 ( -35.260 9.915 -0.000) 36.628 5.009 ( 3.027 -5.264 0.000) 6.073 5.918 ( 5.754 -6.705 0.000) 8.835 6.564 ( -1.122 8.660 -0.000) 8.733 7.887 ( 1.462 -7.536 0.000) 7.677 8.476 ( -3.216 -0.674 -0.000) 3.286 11.832 ( 10.409 2.978 0.000) 10.827 12.271 ( -5.076 8.316 -0.000) 9.742 12.856 ( 8.980 -3.841 0.000) 9.768 13.053 ( -17.481 6.063 -0.000) 18.503 13.309 ( 44.066 -15.791 0.000) 46.810 13.706 ( 25.313 -2.787 0.000) 25.466 14.828 ( -17.441 -6.784 -0.000) 18.714 16.645 ( 6.631 -1.662 0.000) 6.836 24.555 ( 11.031 -3.260 0.000) 11.503 ======================= Grid point 118 (60/140) ======================= q-point: (-0.16 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 0.000 -26.175 -23.475) 35.160 1.074 ( 0.000 -24.856 -26.394) 36.255 1.902 ( 0.000 -45.048 -45.999) 64.384 3.321 ( -0.000 3.060 4.207) 5.202 3.327 ( -0.000 0.767 5.320) 5.375 3.981 ( 0.000 -8.899 -5.892) 10.673 4.927 ( -0.000 -16.947 13.131) 21.439 5.654 ( 0.000 1.336 -1.768) 2.216 6.063 ( -0.000 -17.126 18.606) 25.288 6.234 ( -0.000 -7.917 7.328) 10.788 6.787 ( 0.000 -9.479 -4.546) 10.512 6.993 ( 0.000 -19.258 -0.994) 19.284 7.691 ( -0.000 10.263 9.480) 13.971 7.967 ( -0.000 -1.657 4.760) 5.040 8.598 ( -0.000 -102.264 82.168) 131.185 9.287 ( -0.000 -25.786 2.122) 25.874 13.884 ( 0.000 12.345 -1.431) 12.428 15.056 ( 0.000 56.551 -53.619) 77.930 16.467 ( -0.000 4.003 -0.122) 4.005 16.775 ( 0.000 14.781 -16.584) 22.215 20.959 ( -0.000 -69.909 65.890) 96.066 ======================= Grid point 122 (61/140) ======================= q-point: (-0.16 -0.09 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.501 ( 7.755 4.159 1.485) 8.924 2.836 ( 9.469 6.529 -4.845) 12.481 3.400 ( 9.223 4.307 2.413) 10.461 3.486 ( -6.308 0.142 1.952) 6.605 3.788 ( 8.585 2.226 -14.364) 16.881 4.997 ( -3.603 -0.168 6.290) 7.250 5.210 ( -8.999 6.860 6.033) 12.823 5.580 ( 8.679 -8.724 -0.473) 12.315 6.082 ( 0.405 -14.548 5.237) 15.468 6.555 ( -3.672 -11.753 -15.207) 19.567 7.777 ( 10.574 5.135 20.663) 23.772 8.653 ( -0.374 4.283 3.990) 5.866 9.981 ( 13.231 81.560 2.263) 82.657 10.917 ( 51.025 30.175 -1.165) 59.291 11.144 ( 6.951 13.209 -16.549) 22.286 11.456 ( 22.017 1.449 -6.535) 23.012 13.454 ( 0.990 -6.002 14.815) 16.015 14.148 ( 1.193 -7.981 -18.182) 19.893 15.069 ( -4.309 -13.759 4.828) 15.205 16.305 ( -0.844 5.907 -0.527) 5.990 23.586 ( 12.746 19.983 2.093) 23.794 ======================= Grid point 123 (62/140) ======================= q-point: (-0.16 -0.09 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.744 ( 6.119 3.748 -0.558) 7.197 3.070 ( 4.537 3.479 -3.057) 6.483 3.303 ( -7.939 -2.378 2.593) 8.684 3.528 ( 3.515 -1.040 4.804) 6.043 4.083 ( 9.424 5.469 -13.988) 17.730 4.748 ( -10.481 -6.313 0.780) 12.260 5.123 ( -4.812 -1.494 1.184) 5.176 5.425 ( -10.229 -31.698 6.837) 34.002 5.552 ( 2.954 -9.976 17.952) 20.749 6.614 ( 3.954 9.736 -25.677) 27.744 7.921 ( 0.865 -0.704 18.791) 18.824 8.652 ( -2.547 -1.242 1.164) 3.063 11.413 ( 7.851 12.956 -15.263) 21.504 11.754 ( 14.527 43.534 1.906) 45.933 11.875 ( 16.630 14.934 -2.925) 22.542 12.420 ( 21.345 42.636 -0.963) 47.690 13.277 ( -2.479 -8.525 11.777) 14.749 13.893 ( -5.793 -11.167 -11.564) 17.088 14.904 ( 11.060 -13.246 5.014) 17.970 16.459 ( 1.706 8.015 -0.038) 8.195 24.167 ( 7.927 17.271 0.400) 19.007 ======================= Grid point 124 (63/140) ======================= q-point: (-0.16 -0.09 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.779 ( -1.074 -5.364 -4.436) 7.043 3.092 ( -4.627 -0.758 5.488) 7.219 3.230 ( 3.082 1.282 -3.580) 4.895 3.556 ( 0.508 -0.097 6.865) 6.884 4.292 ( 4.420 0.984 -12.485) 13.281 4.443 ( -9.527 -30.128 -1.135) 31.619 4.521 ( -2.564 -7.744 -12.051) 14.553 4.999 ( -4.213 -0.792 8.353) 9.388 5.538 ( 0.897 -0.064 29.850) 29.864 6.861 ( 3.874 5.467 -27.994) 28.785 7.858 ( -3.514 -0.915 14.657) 15.100 8.529 ( -2.759 -4.440 -0.972) 5.317 11.759 ( 7.329 10.005 -7.355) 14.419 12.085 ( 8.073 -0.175 1.812) 8.276 12.727 ( -0.875 1.540 6.830) 7.056 13.172 ( 7.033 9.497 -6.283) 13.384 13.530 ( -3.909 46.228 -2.336) 46.452 13.668 ( -0.634 3.277 1.556) 3.682 14.803 ( 7.053 -18.238 2.699) 19.740 16.648 ( 1.389 6.666 0.057) 6.810 24.559 ( 2.813 10.951 0.090) 11.307 ======================= Grid point 125 (64/140) ======================= q-point: ( 0.84 -0.09 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.665 ( 3.194 -3.194 -9.173) 10.225 3.030 ( -1.459 1.459 6.176) 6.512 3.310 ( 1.580 -1.580 -3.724) 4.343 3.538 ( -2.453 2.453 7.688) 8.435 3.937 ( 14.977 -14.977 0.681) 21.191 4.336 ( 1.835 -1.835 -10.167) 10.493 4.494 ( -0.112 0.112 -18.002) 18.003 4.949 ( -2.242 2.242 10.688) 11.149 5.550 ( -0.594 0.594 30.875) 30.887 6.956 ( 0.332 -0.332 -28.387) 28.391 7.807 ( -2.440 2.440 12.215) 12.693 8.442 ( 1.552 -1.552 -1.299) 2.551 12.002 ( -2.477 2.477 -2.091) 4.080 12.150 ( 2.435 -2.435 3.447) 4.872 12.591 ( 3.360 -3.360 8.689) 9.903 13.232 ( 2.180 -2.180 -17.350) 17.622 13.825 ( -19.655 19.655 4.616) 28.177 14.226 ( -11.711 11.711 0.579) 16.572 14.479 ( 9.520 -9.520 2.330) 13.663 16.735 ( -2.285 2.285 -0.020) 3.231 24.697 ( -3.484 3.484 -0.012) 4.928 ======================= Grid point 131 (65/140) ======================= q-point: (-0.40 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.441 ( -0.000 -7.703 4.333) 8.838 2.643 ( 0.000 -15.046 -7.877) 16.983 3.148 ( -0.000 0.806 4.292) 4.367 3.220 ( 0.000 -9.593 -6.609) 11.650 4.535 ( 0.000 -8.346 -16.719) 18.687 4.772 ( 0.000 -6.157 -1.887) 6.439 4.847 ( -0.000 10.374 5.156) 11.584 5.295 ( -0.000 -2.581 9.676) 10.014 5.618 ( 0.000 0.037 -6.133) 6.133 7.050 ( -0.000 2.264 6.715) 7.086 7.458 ( -0.000 -22.207 4.687) 22.696 7.947 ( -0.000 -4.789 6.970) 8.456 8.335 ( -0.000 -23.200 2.737) 23.360 9.149 ( 0.000 -36.010 -1.257) 36.032 10.764 ( -0.000 -24.071 3.306) 24.297 11.889 ( 0.000 -36.576 -21.886) 42.624 13.418 ( -0.000 0.721 11.594) 11.617 14.916 ( 0.000 -9.477 -16.479) 19.010 15.655 ( -0.000 17.838 -0.017) 17.838 15.981 ( -0.000 10.222 -0.164) 10.224 22.650 ( -0.000 -19.677 5.433) 20.413 ======================= Grid point 132 (66/140) ======================= q-point: (-0.40 -0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( -0.985 -10.657 -3.888) 11.387 2.416 ( 8.943 -16.468 -12.226) 22.375 3.114 ( 1.234 -4.482 -5.783) 7.420 3.285 ( 8.276 1.926 6.056) 10.435 4.070 ( -5.210 -18.158 -22.811) 29.618 4.725 ( 11.954 -8.180 -5.553) 15.513 4.977 ( -0.345 1.607 -1.460) 2.199 5.511 ( 5.226 11.702 11.786) 17.411 6.257 ( 36.538 -0.381 0.150) 36.540 6.863 ( 1.336 -3.015 6.993) 7.732 6.935 ( 0.704 -28.700 15.732) 32.736 7.491 ( -21.758 -14.905 -4.379) 26.735 8.053 ( 15.234 -5.831 9.984) 19.124 8.810 ( 26.859 -43.947 -2.447) 51.563 10.346 ( 9.277 -25.003 3.911) 26.954 10.969 ( 5.487 -55.919 -2.404) 56.239 13.441 ( -3.786 5.142 4.764) 7.967 14.729 ( -7.202 0.644 -17.510) 18.944 16.012 ( -11.773 26.568 -8.922) 30.399 16.227 ( 3.711 8.525 -0.741) 9.327 22.264 ( 15.602 -33.206 15.316) 39.757 ======================= Grid point 133 (67/140) ======================= q-point: (-0.40 -0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( 5.896 -5.896 -8.370) 11.814 2.338 ( 13.882 -13.882 -14.898) 24.645 3.076 ( 2.841 -2.841 -4.599) 6.107 3.408 ( 3.581 -3.581 6.877) 8.541 3.826 ( 9.702 -9.702 -25.887) 29.299 4.889 ( 15.149 -15.149 -10.313) 23.777 4.891 ( 3.184 -3.184 -5.003) 6.731 5.757 ( -7.605 7.605 8.649) 13.802 6.294 ( -13.780 13.780 11.930) 22.849 6.458 ( 16.879 -16.879 23.810) 33.715 7.096 ( -4.225 4.225 -5.978) 8.452 7.758 ( 43.991 -43.991 -7.460) 62.658 8.114 ( 22.083 -22.083 8.598) 32.392 8.266 ( 20.393 -20.393 5.271) 29.318 10.213 ( 19.381 -19.381 4.766) 27.821 10.332 ( 38.463 -38.463 9.108) 55.153 13.458 ( -6.862 6.862 1.364) 9.800 14.668 ( -8.903 8.903 -18.186) 22.119 16.169 ( -22.926 22.926 -12.099) 34.606 16.367 ( -2.086 2.086 -1.358) 3.248 22.063 ( 32.640 -32.640 20.806) 50.632 ======================= Grid point 138 (68/140) ======================= q-point: ( 0.60 -0.10 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.796 ( -5.215 5.509 0.562) 7.606 3.036 ( 3.011 -1.374 -2.167) 3.956 3.211 ( 1.320 2.538 1.930) 3.451 3.618 ( -2.042 -4.508 0.794) 5.013 4.418 ( -4.416 5.925 6.912) 10.119 4.499 ( 3.026 4.188 -3.700) 6.355 4.931 ( 2.054 -5.057 -4.968) 7.380 5.721 ( -1.097 -24.794 -0.391) 24.821 6.291 ( -7.004 -41.239 -1.744) 41.866 6.607 ( 5.708 18.421 3.087) 19.530 7.782 ( -3.840 -8.691 -2.944) 9.947 8.566 ( 0.009 4.215 -1.299) 4.410 10.271 ( -2.876 93.691 -0.278) 93.735 11.580 ( -3.165 5.877 0.722) 6.714 11.957 ( -7.917 31.055 -0.519) 32.052 12.319 ( -2.390 -4.721 8.583) 10.083 13.230 ( -0.429 -7.210 -2.701) 7.712 14.149 ( 5.376 -14.628 0.425) 15.591 15.420 ( -10.984 -14.166 -0.970) 17.952 16.241 ( 1.598 12.735 0.156) 12.836 23.848 ( -1.877 22.234 0.023) 22.314 ======================= Grid point 139 (69/140) ======================= q-point: ( 0.60 -0.10 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.761 ( -6.858 5.237 1.041) 8.691 3.114 ( 3.003 1.017 -0.372) 3.192 3.272 ( 2.989 -1.243 1.420) 3.535 3.483 ( -2.317 -3.297 0.752) 4.099 4.389 ( -8.820 6.662 15.149) 18.753 4.671 ( 6.797 0.812 -7.140) 9.891 4.924 ( 2.829 -2.601 -19.082) 19.465 5.293 ( 3.443 -15.980 4.650) 16.995 5.470 ( 6.659 -33.092 0.137) 33.756 7.034 ( -1.067 16.261 12.473) 20.522 7.522 ( -7.006 -4.457 -15.733) 17.790 8.602 ( 0.481 -0.285 -3.644) 3.686 11.658 ( -5.397 14.539 2.331) 15.683 11.716 ( -16.008 52.953 1.821) 55.350 12.044 ( -11.557 5.723 14.656) 19.522 12.447 ( -17.637 37.362 2.052) 41.367 13.080 ( -2.762 -6.082 -7.177) 9.804 14.032 ( 11.965 -14.845 0.376) 19.070 14.819 ( -14.357 -12.425 -1.676) 19.061 16.460 ( -1.559 7.761 0.061) 7.917 24.157 ( -8.522 17.417 -0.509) 19.397 ======================= Grid point 144 (70/140) ======================= q-point: ( 0.36 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.575 ( -0.000 -1.655 0.972) 1.919 3.030 ( -0.000 6.363 0.095) 6.364 3.124 ( -0.000 -1.631 0.476) 1.699 3.968 ( 0.000 16.174 -10.127) 19.083 4.223 ( 0.000 -7.964 -0.328) 7.970 4.602 ( 0.000 -8.233 -3.607) 8.989 4.849 ( 0.000 -0.547 -0.190) 0.579 5.519 ( -0.000 5.304 16.216) 17.062 5.633 ( -0.000 4.206 1.304) 4.404 6.867 ( -0.000 -2.641 2.442) 3.597 8.093 ( 0.000 -1.518 -1.094) 1.872 8.170 ( 0.000 4.221 -11.496) 12.246 8.966 ( 0.000 1.498 -3.691) 3.983 10.130 ( -0.000 9.738 0.157) 9.739 11.329 ( -0.000 6.240 11.100) 12.734 12.363 ( -0.000 16.642 6.130) 17.735 13.766 ( 0.000 0.403 -19.133) 19.138 14.546 ( -0.000 -3.075 13.865) 14.202 15.677 ( 0.000 -3.097 0.031) 3.098 15.934 ( 0.000 6.854 -1.403) 6.996 22.989 ( -0.000 2.515 0.359) 2.541 ======================= Grid point 145 (71/140) ======================= q-point: (-0.64 -0.11 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( 3.935 -3.478 1.803) 5.552 3.049 ( -0.189 -2.011 -0.252) 2.036 3.135 ( 0.817 1.285 0.549) 1.619 3.861 ( -3.193 -7.908 -10.087) 13.209 4.343 ( -0.639 8.713 -1.365) 8.842 4.476 ( -0.926 -0.817 -1.887) 2.255 5.159 ( 4.085 -4.159 11.578) 12.963 5.214 ( 11.688 0.941 -0.876) 11.758 6.601 ( 19.087 -5.420 1.923) 19.935 6.681 ( 30.714 4.604 6.110) 31.652 8.060 ( -12.339 -2.711 -9.281) 15.676 8.183 ( 10.666 -3.385 0.900) 11.226 8.436 ( -31.288 -10.384 -2.787) 33.084 10.576 ( 33.796 -8.806 0.134) 34.924 11.340 ( 1.578 -5.978 8.679) 10.656 12.629 ( -2.616 12.678 -1.375) 13.018 13.628 ( -4.519 -10.776 -16.531) 20.244 14.551 ( -7.977 12.551 9.476) 17.634 15.739 ( 3.607 -2.523 0.651) 4.450 15.864 ( -1.098 -5.476 -0.865) 5.652 23.122 ( 10.960 -0.969 -0.443) 11.012 ======================= Grid point 146 (72/140) ======================= q-point: (-0.64 -0.11 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.535 ( 4.408 -8.640 0.899) 9.741 3.051 ( 2.793 0.110 -2.679) 3.872 3.218 ( 4.323 2.500 1.796) 5.307 3.704 ( -0.132 -6.015 -9.821) 11.518 4.412 ( 0.929 3.790 1.872) 4.328 4.529 ( -0.968 2.024 -8.718) 9.002 4.937 ( -6.485 -1.108 8.889) 11.059 5.756 ( 28.051 -3.467 7.307) 29.194 6.103 ( -24.790 -5.780 3.345) 25.674 7.292 ( -39.714 -4.818 -0.678) 40.011 7.739 ( -1.888 -15.808 -0.821) 15.941 8.305 ( 39.860 -5.055 -0.586) 40.184 8.394 ( 54.842 -4.850 0.301) 55.057 10.954 ( 35.960 -23.863 0.340) 43.158 11.220 ( 7.209 -12.996 5.134) 15.723 12.718 ( -5.134 0.404 -15.421) 16.258 13.227 ( -4.750 -16.175 -0.539) 16.867 14.672 ( -16.143 22.015 2.324) 27.398 15.300 ( -10.479 -19.787 0.031) 22.391 16.091 ( 10.280 5.431 -0.545) 11.639 23.336 ( 19.253 -8.941 0.206) 21.229 ======================= Grid point 147 (73/140) ======================= q-point: (-0.64 -0.11 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( 6.656 -9.009 0.127) 11.202 3.126 ( 5.745 -2.601 -7.624) 9.894 3.363 ( 2.121 3.435 3.552) 5.377 3.594 ( -0.560 -3.596 -8.594) 9.332 4.409 ( 1.429 -5.501 -13.739) 14.868 4.670 ( -0.473 14.475 7.078) 16.120 4.863 ( -8.931 5.634 9.983) 14.531 5.536 ( -13.351 -8.190 3.111) 15.969 5.950 ( -2.528 -3.583 2.415) 5.006 6.823 ( 2.528 2.754 5.629) 6.757 7.269 ( -5.437 -18.122 -4.084) 19.356 8.406 ( 5.833 -4.801 5.877) 9.571 9.988 ( 83.419 -10.839 -1.180) 84.128 10.980 ( 31.384 -45.086 -1.676) 54.959 11.160 ( 15.006 -15.805 4.016) 22.161 12.279 ( 1.685 -30.816 -16.624) 35.054 13.028 ( -6.215 4.457 6.409) 9.978 14.714 ( -13.238 8.268 -7.231) 17.202 14.841 ( -17.012 9.003 3.252) 19.520 16.332 ( 5.251 1.659 -0.548) 5.534 23.489 ( 22.517 -18.220 1.731) 29.017 ======================= Grid point 154 (74/140) ======================= q-point: ( 0.36 -0.11 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( -6.063 6.063 -3.180) 9.145 2.630 ( -11.012 11.012 6.319) 16.806 3.208 ( -9.207 9.207 1.485) 13.104 3.560 ( 0.872 -0.872 -2.283) 2.595 3.667 ( -3.791 3.791 14.393) 15.359 4.978 ( -3.618 3.618 0.243) 5.122 5.271 ( -10.168 10.168 -2.638) 14.619 5.543 ( 8.973 -8.973 -0.124) 12.691 6.143 ( 7.493 -7.493 -10.060) 14.611 6.661 ( 8.165 -8.165 12.558) 17.060 7.542 ( -12.510 12.510 -22.146) 28.345 8.626 ( -3.623 3.623 -5.658) 7.633 9.597 ( -53.180 53.180 4.053) 75.317 9.726 ( -38.997 38.997 -3.596) 55.267 11.015 ( -16.361 16.361 -3.054) 23.339 11.037 ( -9.464 9.464 21.085) 24.974 13.436 ( 0.190 -0.190 -11.996) 11.999 14.156 ( 2.633 -2.633 16.914) 17.319 15.282 ( 14.901 -14.901 -0.410) 21.078 16.307 ( -0.735 0.735 0.838) 1.336 23.272 ( -18.420 18.420 -5.137) 26.552 ======================= Grid point 157 (75/140) ======================= q-point: ( 0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( -0.000 25.144 -0.000) 25.144 2.194 ( -0.000 31.639 -0.000) 31.639 3.136 ( 0.000 -5.295 0.000) 5.295 3.308 ( 0.000 -2.719 0.000) 2.719 3.421 ( -0.000 38.602 -0.000) 38.602 4.449 ( -0.000 14.741 -0.000) 14.741 5.054 ( 0.000 -2.191 0.000) 2.191 5.529 ( 0.000 -3.119 0.000) 3.119 5.712 ( 0.000 -18.710 0.000) 18.710 7.245 ( 0.000 -10.077 0.000) 10.077 7.364 ( -0.000 23.894 -0.000) 23.894 7.874 ( -0.000 38.488 -0.000) 38.488 8.089 ( -0.000 2.056 -0.000) 2.056 8.314 ( -0.000 41.058 -0.000) 41.058 10.325 ( -0.000 17.512 -0.000) 17.512 10.922 ( -0.000 21.131 -0.000) 21.131 13.768 ( -0.000 20.002 -0.000) 20.002 14.114 ( 0.000 -4.488 0.000) 4.488 15.888 ( 0.000 -16.671 0.000) 16.671 16.178 ( 0.000 -9.724 0.000) 9.724 22.605 ( -0.000 12.258 -0.000) 12.258 ======================= Grid point 158 (76/140) ======================= q-point: ( 0.12 -0.12 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.521 ( 6.301 18.243 -0.000) 19.300 2.573 ( -4.108 6.555 -0.000) 7.736 3.220 ( 3.258 18.176 -0.000) 18.466 3.334 ( 6.437 -4.981 0.000) 8.139 3.845 ( -12.510 15.930 -0.000) 20.255 4.788 ( 7.542 9.370 -0.000) 12.028 5.076 ( 6.705 6.338 0.000) 9.226 5.349 ( 0.675 -18.105 0.000) 18.117 6.309 ( 68.277 2.002 0.000) 68.306 6.855 ( -17.521 -6.256 -0.000) 18.604 7.588 ( -23.648 18.411 -0.000) 29.970 8.269 ( -7.559 23.473 -0.000) 24.660 8.291 ( 13.530 -0.571 0.000) 13.542 9.605 ( 34.007 38.969 -0.000) 51.721 10.660 ( 2.657 13.844 -0.000) 14.097 11.394 ( -0.996 25.467 -0.000) 25.486 14.004 ( -3.111 -3.476 0.000) 4.665 14.100 ( -6.822 17.512 -0.000) 18.794 15.579 ( -7.636 -4.108 -0.000) 8.671 16.037 ( 5.508 -8.813 0.000) 10.392 22.917 ( 11.195 7.940 0.000) 13.725 ======================= Grid point 159 (77/140) ======================= q-point: ( 0.12 -0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.618 ( 1.419 5.292 -0.000) 5.479 2.896 ( 3.225 9.975 -0.000) 10.484 3.291 ( 3.270 -9.087 0.000) 9.658 3.717 ( 3.581 19.546 -0.000) 19.871 3.809 ( -9.082 6.083 -0.000) 10.931 5.020 ( -0.037 -16.208 0.000) 16.208 5.050 ( 3.102 2.962 0.000) 4.289 5.472 ( 19.214 7.599 0.000) 20.662 6.399 ( -17.037 -4.437 -0.000) 17.605 7.141 ( -40.628 9.362 -0.000) 41.692 7.848 ( 45.393 7.216 0.000) 45.963 8.504 ( 10.278 -2.601 0.000) 10.602 8.724 ( 42.033 4.617 0.000) 42.286 10.964 ( 36.164 25.115 0.000) 44.029 10.982 ( 2.991 12.992 -0.000) 13.331 11.844 ( -1.582 21.813 -0.000) 21.871 13.854 ( -7.571 -1.051 -0.000) 7.644 14.105 ( -10.474 0.590 -0.000) 10.491 15.487 ( -11.365 12.815 -0.000) 17.128 16.063 ( 10.580 -4.994 0.000) 11.700 23.354 ( 19.806 4.606 0.000) 20.335 ======================= Grid point 160 (78/140) ======================= q-point: ( 0.12 -0.12 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.821 ( 4.320 6.663 -0.000) 7.941 3.098 ( 2.639 6.111 -0.000) 6.656 3.118 ( 0.639 -11.049 0.000) 11.067 3.756 ( -5.940 3.108 -0.000) 6.703 4.082 ( 0.516 13.124 -0.000) 13.134 4.681 ( -5.495 -12.436 0.000) 13.596 5.058 ( 0.648 -4.330 0.000) 4.379 6.011 ( 14.160 5.436 0.000) 15.168 6.033 ( -8.664 -5.967 -0.000) 10.520 6.312 ( -47.854 4.931 -0.000) 48.108 8.122 ( -2.562 -4.106 0.000) 4.840 8.581 ( 3.392 -3.303 0.000) 4.735 10.322 ( 91.458 1.117 0.000) 91.464 11.301 ( 6.210 10.143 -0.000) 11.894 11.965 ( 32.851 6.080 0.000) 33.409 12.180 ( -3.041 16.575 -0.000) 16.852 13.659 ( -13.895 2.864 -0.000) 14.187 13.805 ( -9.546 -7.997 -0.000) 12.453 15.487 ( -13.927 7.884 -0.000) 16.004 16.238 ( 12.942 -1.245 0.000) 13.002 23.849 ( 22.457 1.780 0.000) 22.528 ======================= Grid point 161 (79/140) ======================= q-point: ( 0.12 -0.12 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.905 ( -7.468 2.020 -0.000) 7.737 2.967 ( 4.793 -6.875 0.000) 8.381 3.276 ( 2.648 6.781 -0.000) 7.279 3.677 ( -4.544 -1.153 -0.000) 4.688 4.267 ( -2.417 7.429 -0.000) 7.812 4.383 ( -4.923 -4.129 -0.000) 6.425 4.957 ( 2.001 -7.268 0.000) 7.538 5.287 ( -45.709 3.074 -0.000) 45.813 5.830 ( 1.960 -8.092 0.000) 8.326 6.514 ( 6.786 11.430 -0.000) 13.293 7.892 ( -2.277 -10.961 0.000) 11.195 8.529 ( -1.551 -2.498 0.000) 2.940 11.616 ( 10.716 3.437 0.000) 11.254 12.027 ( 79.537 -5.807 0.000) 79.749 12.377 ( -5.491 11.827 -0.000) 13.040 12.514 ( 24.727 -6.461 0.000) 25.557 13.434 ( -20.087 9.585 -0.000) 22.257 13.500 ( -0.152 -11.609 0.000) 11.610 15.158 ( -15.625 -10.362 -0.000) 18.748 16.475 ( 10.317 -0.165 0.000) 10.319 24.260 ( 18.408 -2.680 0.000) 18.602 ======================= Grid point 162 (80/140) ======================= q-point: ( 0.12 0.88 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.834 ( -9.356 9.356 -0.000) 13.231 2.923 ( 6.294 -6.294 0.000) 8.901 3.436 ( -5.346 5.346 -0.000) 7.561 3.551 ( 2.282 -2.282 0.000) 3.227 4.280 ( -0.507 0.507 -0.000) 0.717 4.344 ( -3.970 3.970 -0.000) 5.615 4.822 ( -25.236 25.236 -0.000) 35.689 4.897 ( 5.651 -5.651 0.000) 7.991 5.772 ( 7.444 -7.444 0.000) 10.528 6.716 ( -5.572 5.572 -0.000) 7.881 7.729 ( 7.662 -7.662 0.000) 10.835 8.478 ( -0.625 0.625 -0.000) 0.884 11.778 ( 7.635 -7.635 0.000) 10.798 12.438 ( -8.441 8.441 -0.000) 11.937 12.611 ( 23.581 -23.581 0.000) 33.349 13.035 ( 13.104 -13.104 0.000) 18.531 13.313 ( -18.929 18.929 -0.000) 26.769 13.342 ( 32.191 -32.191 0.000) 45.525 14.747 ( -2.373 2.373 -0.000) 3.356 16.582 ( 4.677 -4.677 0.000) 6.614 24.423 ( 10.238 -10.238 0.000) 14.478 ======================= Grid point 171 (81/140) ======================= q-point: (-0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 0.000 0.000 -35.038) 35.038 0.730 ( 0.000 0.000 -35.038) 35.038 1.381 ( 0.000 0.000 -68.376) 68.376 3.335 ( -0.000 -0.000 5.508) 5.508 3.335 ( -0.000 -0.000 5.508) 5.508 3.889 ( 0.000 0.000 -5.836) 5.836 3.889 ( 0.000 0.000 -5.836) 5.836 5.667 ( 0.000 0.000 -1.592) 1.592 5.667 ( 0.000 0.000 -1.592) 1.592 5.985 ( -0.000 -0.000 10.009) 10.009 6.799 ( 0.000 0.000 -1.776) 1.776 6.799 ( 0.000 0.000 -1.776) 1.776 6.952 ( -0.000 -0.000 8.222) 8.222 7.950 ( -0.000 -0.000 5.173) 5.173 7.950 ( -0.000 -0.000 5.173) 5.173 8.973 ( -0.000 -0.000 0.730) 0.730 14.006 ( -0.000 -0.000 6.236) 6.236 16.507 ( 0.000 0.000 -0.119) 0.119 16.507 ( 0.000 0.000 -0.119) 0.119 16.854 ( 0.000 0.000 -11.631) 11.631 19.419 ( -0.000 -0.000 9.685) 9.685 ======================= Grid point 175 (82/140) ======================= q-point: (-0.13 -0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.613 ( 6.653 6.653 -0.060) 9.408 2.963 ( 6.049 6.049 -4.514) 9.672 3.437 ( -4.954 -4.954 2.560) 7.460 3.464 ( 2.816 2.816 3.891) 5.568 3.901 ( 8.298 8.298 -14.375) 18.557 4.937 ( -6.751 -6.751 5.979) 11.265 5.229 ( -5.503 -5.503 -6.402) 10.077 5.465 ( 1.261 1.261 24.521) 24.585 5.733 ( -17.643 -17.643 1.600) 25.002 6.530 ( 3.997 3.997 -23.786) 24.448 7.869 ( 4.008 4.008 21.466) 22.201 8.686 ( -0.487 -0.487 2.800) 2.884 11.178 ( 25.670 25.670 -6.561) 36.890 11.416 ( 17.862 17.862 -16.358) 30.095 11.542 ( 18.554 18.554 3.774) 26.509 11.686 ( 41.532 41.532 -2.698) 58.796 13.346 ( -4.622 -4.622 14.115) 15.555 14.007 ( -6.172 -6.172 -16.629) 18.781 14.855 ( -6.004 -6.004 6.610) 10.760 16.403 ( 3.932 3.932 -0.245) 5.565 23.940 ( 14.997 14.997 1.080) 21.237 ======================= Grid point 176 (83/140) ======================= q-point: (-0.13 -0.12 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.790 ( 0.667 0.667 -2.079) 2.283 3.128 ( 1.915 1.915 -1.524) 3.108 3.234 ( -3.762 -3.762 2.273) 5.786 3.532 ( 1.221 1.221 6.152) 6.390 4.194 ( 5.422 5.422 -13.969) 15.936 4.603 ( -6.844 -6.844 -8.335) 12.773 4.813 ( -25.704 -25.704 0.760) 36.358 5.071 ( -3.193 -3.193 4.818) 6.603 5.512 ( 1.091 1.091 30.165) 30.204 6.768 ( 5.873 5.873 -28.176) 29.374 7.904 ( -1.314 -1.314 17.435) 17.534 8.598 ( -3.663 -3.663 0.005) 5.181 11.601 ( 8.426 8.426 -14.402) 18.693 11.930 ( 6.749 6.749 2.442) 9.852 12.540 ( 22.284 22.284 -0.380) 31.517 13.127 ( -3.492 -3.492 8.473) 9.808 13.302 ( 32.891 32.891 -0.701) 46.520 13.709 ( -6.350 -6.350 -7.690) 11.823 14.715 ( -3.246 -3.246 4.554) 6.467 16.587 ( 4.796 4.796 0.087) 6.783 24.436 ( 9.768 9.768 0.248) 13.817 ======================= Grid point 177 (84/140) ======================= q-point: (-0.13 -0.12 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.676 ( -3.841 -3.841 -8.047) 9.709 3.062 ( -1.799 -1.799 6.794) 7.255 3.265 ( 2.334 2.334 -4.346) 5.457 3.571 ( 0.649 0.649 8.086) 8.138 3.929 ( -15.086 -15.086 -0.014) 21.334 4.309 ( 0.918 0.918 -10.711) 10.790 4.494 ( 0.016 0.016 -17.338) 17.338 4.983 ( -1.108 -1.108 10.389) 10.506 5.549 ( 0.575 0.575 31.782) 31.792 6.932 ( 2.147 2.147 -29.062) 29.220 7.842 ( -1.087 -1.087 13.039) 13.130 8.453 ( -2.606 -2.606 -1.028) 3.826 11.942 ( 7.357 7.357 -4.082) 11.177 12.105 ( 2.158 2.158 1.975) 3.635 12.629 ( -6.210 -6.210 9.166) 12.695 13.224 ( -0.718 -0.718 -16.242) 16.273 13.890 ( 14.456 14.456 6.113) 21.339 14.196 ( 11.563 11.563 -0.606) 16.364 14.483 ( -8.717 -8.717 2.492) 12.578 16.736 ( 2.163 2.163 0.033) 3.059 24.699 ( 3.345 3.345 0.044) 4.731 ======================= Grid point 184 (85/140) ======================= q-point: (-0.37 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.233 ( 0.000 -12.613 -6.209) 14.059 2.311 ( 0.000 -18.277 -12.221) 21.986 3.127 ( 0.000 -0.600 -3.443) 3.495 3.165 ( -0.000 0.853 6.051) 6.111 4.149 ( 0.000 -27.773 -25.211) 37.509 4.595 ( 0.000 -11.341 -4.837) 12.330 5.007 ( -0.000 5.220 0.785) 5.279 5.468 ( -0.000 17.135 13.804) 22.003 5.639 ( 0.000 1.816 -5.381) 5.679 6.850 ( -0.000 -29.050 16.613) 33.465 7.145 ( -0.000 -2.685 6.653) 7.174 7.824 ( -0.000 -8.736 8.754) 12.367 7.848 ( 0.000 -23.844 -2.610) 23.987 8.418 ( 0.000 -34.988 -1.953) 35.043 10.252 ( -0.000 -27.425 4.250) 27.753 10.916 ( 0.000 -61.197 -0.971) 61.205 13.480 ( -0.000 5.723 5.165) 7.709 14.810 ( 0.000 1.705 -18.593) 18.671 16.133 ( 0.000 27.871 -9.870) 29.568 16.182 ( -0.000 9.731 -0.180) 9.732 22.102 ( -0.000 -36.219 16.944) 39.986 ======================= Grid point 185 (86/140) ======================= q-point: (-0.37 -0.13 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( 3.409 -11.571 -17.439) 21.204 2.073 ( 11.922 -17.609 -17.207) 27.355 3.074 ( -2.502 -0.177 2.059) 3.245 3.300 ( 6.827 -0.528 7.353) 10.048 3.630 ( 8.845 -24.639 -33.906) 42.837 4.533 ( 16.372 -11.219 -7.833) 21.337 4.918 ( -4.958 -5.894 -3.996) 8.676 5.815 ( 0.941 15.316 9.171) 17.877 6.176 ( 14.419 -15.236 16.746) 26.842 6.455 ( 33.348 -10.611 6.176) 35.536 6.805 ( -5.357 -2.507 4.370) 7.354 7.305 ( -12.775 -2.854 -3.020) 13.434 7.762 ( 17.292 -33.824 3.045) 38.110 8.071 ( 8.386 -18.843 6.407) 21.597 9.656 ( 25.834 -63.794 18.495) 71.268 9.902 ( 12.489 -29.953 6.211) 33.042 13.583 ( -4.994 8.454 2.545) 10.143 14.891 ( -11.860 16.063 -21.535) 29.367 16.375 ( 1.027 6.226 -0.827) 6.365 16.554 ( -14.568 26.689 -15.877) 34.301 21.465 ( 24.765 -46.562 29.116) 60.242 ======================= Grid point 191 (87/140) ======================= q-point: ( 0.63 -0.13 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.882 ( -5.477 2.354 2.508) 6.467 3.004 ( 6.151 -1.777 -4.164) 7.638 3.256 ( -0.067 2.127 1.902) 2.854 3.527 ( -1.514 -4.391 0.188) 4.648 4.528 ( -4.173 3.674 10.154) 11.577 4.580 ( 2.072 4.254 -4.644) 6.630 4.870 ( 2.009 -0.750 -9.481) 9.720 5.209 ( 3.076 -32.865 1.035) 33.025 5.427 ( 0.011 -31.383 0.774) 31.392 7.038 ( 0.142 18.652 3.659) 19.008 7.624 ( -2.759 -6.925 -4.815) 8.874 8.591 ( 0.374 -1.363 -1.266) 1.897 11.718 ( -1.307 8.479 2.260) 8.872 11.938 ( -6.003 56.627 1.166) 56.956 12.257 ( -7.921 15.884 5.960) 18.724 12.539 ( 2.131 22.097 -2.527) 22.343 13.136 ( -1.324 1.322 -1.069) 2.155 13.862 ( 4.522 -13.761 -0.938) 14.515 15.113 ( -10.337 -16.617 -0.528) 19.577 16.475 ( -0.166 10.481 0.000) 10.482 24.262 ( -2.389 18.487 -0.097) 18.641 ======================= Grid point 192 (88/140) ======================= q-point: ( 0.63 -0.13 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.844 ( -3.028 3.028 3.069) 5.268 3.056 ( 5.704 -5.704 -7.435) 10.971 3.291 ( -2.073 2.073 6.929) 7.524 3.437 ( 0.742 -0.742 -2.778) 2.970 4.506 ( -4.012 4.012 15.590) 16.590 4.658 ( 0.345 -0.345 -6.329) 6.348 4.768 ( 19.627 -19.627 -6.561) 28.522 4.977 ( 5.847 -5.847 -19.945) 21.591 5.122 ( 5.775 -5.775 13.900) 16.122 7.272 ( -6.832 6.832 21.632) 23.692 7.475 ( -0.383 0.383 -24.025) 24.032 8.571 ( 2.316 -2.316 -2.567) 4.161 11.867 ( -7.151 7.151 -3.494) 10.700 11.962 ( -1.920 1.920 20.007) 20.191 12.550 ( -18.580 18.580 0.729) 26.286 12.975 ( -4.890 4.890 -6.022) 9.170 13.320 ( -32.561 32.561 0.917) 46.057 13.769 ( 11.040 -11.040 -3.784) 16.065 14.651 ( 1.911 -1.911 -0.223) 2.711 16.585 ( -4.744 4.744 -0.117) 6.710 24.430 ( -9.973 9.973 -0.315) 14.107 ======================= Grid point 197 (89/140) ======================= q-point: (-0.61 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.533 ( -0.000 -2.694 2.487) 3.666 3.050 ( 0.000 -2.419 -0.755) 2.534 3.128 ( -0.000 0.037 0.404) 0.406 3.907 ( 0.000 -13.192 -10.507) 16.865 4.361 ( 0.000 12.215 -1.528) 12.310 4.499 ( -0.000 -0.440 1.357) 1.426 4.840 ( -0.000 -0.176 0.173) 0.247 5.535 ( -0.000 -4.012 12.816) 13.430 5.701 ( 0.000 2.454 -1.362) 2.807 6.852 ( -0.000 0.863 3.212) 3.326 8.040 ( -0.000 -3.745 0.963) 3.867 8.154 ( 0.000 -6.037 -10.887) 12.448 8.898 ( 0.000 -7.971 -0.046) 7.972 10.136 ( 0.000 -9.131 -0.069) 9.131 11.325 ( -0.000 -6.741 8.929) 11.188 12.655 ( 0.000 12.843 -0.868) 12.872 13.675 ( 0.000 -11.384 -17.324) 20.730 14.633 ( -0.000 13.193 9.637) 16.338 15.678 ( -0.000 3.255 -0.032) 3.256 15.896 ( 0.000 -10.784 -0.138) 10.785 23.011 ( 0.000 -0.824 -0.534) 0.982 ======================= Grid point 198 (90/140) ======================= q-point: (-0.61 -0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.477 ( 1.509 -5.890 2.194) 6.464 2.999 ( 2.337 -3.925 -2.830) 5.374 3.135 ( 3.602 -0.459 1.860) 4.079 3.678 ( 2.056 -9.643 -12.595) 15.995 4.427 ( -2.024 4.087 7.818) 9.051 4.575 ( -4.177 6.218 -9.372) 11.998 5.084 ( -5.992 -3.711 12.813) 14.624 5.199 ( 21.422 -1.958 -1.179) 21.544 6.492 ( 19.780 -5.436 -2.513) 20.667 6.739 ( 26.203 1.298 8.071) 27.449 7.887 ( -3.319 -16.159 -9.091) 18.835 8.095 ( 4.688 -6.119 2.313) 8.048 8.172 ( -30.560 -13.824 2.449) 33.630 10.242 ( 34.533 -24.338 0.132) 42.248 11.114 ( 3.529 -16.125 6.154) 17.617 12.801 ( -2.961 0.252 -14.783) 15.079 13.303 ( -2.772 -18.455 -1.284) 18.706 14.930 ( -9.385 23.395 0.530) 25.213 15.482 ( -7.551 -17.982 0.920) 19.525 15.899 ( 8.508 6.683 -0.540) 10.833 23.027 ( 11.095 -9.756 -0.001) 14.774 ======================= Grid point 199 (91/140) ======================= q-point: (-0.61 -0.14 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( 2.435 -7.854 0.432) 8.235 3.001 ( 6.604 -5.370 -8.061) 11.723 3.274 ( 6.349 2.632 5.276) 8.665 3.566 ( 3.179 -7.815 -11.407) 14.188 4.441 ( -4.424 -3.095 -13.222) 14.282 4.654 ( 1.419 14.324 5.281) 15.333 4.960 ( -2.307 2.536 7.615) 8.351 5.657 ( 24.269 -6.489 4.526) 25.526 5.987 ( -27.091 -5.583 6.099) 28.325 7.106 ( -24.325 -17.106 3.349) 29.925 7.388 ( -6.464 -15.112 -4.134) 16.948 8.210 ( 48.598 -4.569 1.236) 48.828 8.284 ( 48.023 -6.565 3.477) 48.594 10.327 ( 34.289 -39.614 -0.639) 52.397 10.903 ( 11.140 -18.337 4.043) 21.834 12.267 ( -0.176 -43.500 -15.645) 46.229 13.141 ( -4.906 5.539 5.833) 9.422 14.909 ( -9.374 -8.141 -8.606) 15.107 15.241 ( -19.108 25.076 1.862) 31.581 16.208 ( 7.212 6.071 -0.702) 9.453 23.041 ( 21.374 -21.399 2.562) 30.353 ======================= Grid point 200 (92/140) ======================= q-point: (-0.61 -0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.307 ( 5.799 -5.799 -0.273) 8.206 3.017 ( 7.575 -7.575 -10.915) 15.294 3.385 ( 1.799 -1.799 6.569) 7.044 3.510 ( 5.127 -5.127 -9.906) 12.276 4.338 ( 1.040 -1.040 -15.833) 15.902 4.897 ( -5.100 5.100 5.601) 9.132 5.109 ( -15.724 15.724 3.745) 22.550 5.403 ( 0.028 -0.028 7.369) 7.369 5.866 ( 6.753 -6.753 3.365) 10.126 6.722 ( 11.556 -11.556 9.757) 19.033 7.084 ( -1.617 1.617 -6.615) 6.999 8.285 ( 7.533 -7.533 8.072) 13.366 9.683 ( 40.071 -40.071 -0.324) 56.670 9.817 ( 50.193 -50.193 -4.726) 71.141 10.839 ( 16.684 -16.684 4.015) 23.934 11.673 ( 27.098 -27.098 -6.677) 38.899 13.155 ( -6.966 6.966 2.378) 10.135 14.712 ( -2.511 2.511 -8.367) 9.089 15.317 ( -26.504 26.504 -1.778) 37.525 16.350 ( 0.125 -0.125 -0.844) 0.862 23.037 ( 26.569 -26.569 4.119) 37.799 ======================= Grid point 210 (93/140) ======================= q-point: ( 0.15 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( -0.000 20.160 -0.000) 20.160 2.624 ( -0.000 7.501 -0.000) 7.501 3.197 ( -0.000 15.970 -0.000) 15.970 3.249 ( 0.000 -3.200 0.000) 3.200 4.044 ( -0.000 23.480 -0.000) 23.480 4.706 ( -0.000 10.344 -0.000) 10.344 5.025 ( -0.000 0.286 -0.000) 0.286 5.341 ( 0.000 -18.450 0.000) 18.450 5.486 ( 0.000 -0.731 0.000) 0.731 7.063 ( 0.000 -8.338 0.000) 8.338 7.802 ( -0.000 19.797 -0.000) 19.797 8.123 ( -0.000 1.247 -0.000) 1.247 8.539 ( -0.000 26.998 -0.000) 26.998 9.110 ( -0.000 37.743 -0.000) 37.743 10.635 ( -0.000 15.279 -0.000) 15.279 11.405 ( -0.000 25.502 -0.000) 25.502 14.035 ( 0.000 -3.128 0.000) 3.128 14.174 ( -0.000 18.091 -0.000) 18.091 15.657 ( 0.000 -4.701 0.000) 4.701 15.977 ( 0.000 -10.186 0.000) 10.186 22.803 ( -0.000 7.596 -0.000) 7.596 ======================= Grid point 211 (94/140) ======================= q-point: ( 0.15 -0.15 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.612 ( -0.513 -0.031 -0.000) 0.514 2.833 ( 3.022 13.070 -0.000) 13.414 3.221 ( 3.300 -5.643 0.000) 6.537 3.662 ( 1.907 22.896 -0.000) 22.975 4.049 ( -15.537 5.334 -0.000) 16.427 4.973 ( 6.037 9.100 -0.000) 10.920 4.999 ( 1.372 -17.155 0.000) 17.210 5.147 ( 10.216 0.556 0.000) 10.231 6.387 ( 71.194 5.560 0.000) 71.410 6.742 ( -15.580 -5.129 -0.000) 16.403 7.911 ( -25.490 13.535 -0.000) 28.861 8.271 ( 11.625 -1.421 0.000) 11.712 8.603 ( -13.931 10.005 -0.000) 17.151 10.244 ( 35.308 24.952 0.000) 43.235 10.948 ( 0.777 14.412 -0.000) 14.433 11.875 ( -1.355 22.730 -0.000) 22.770 13.971 ( -4.094 0.839 -0.000) 4.179 14.288 ( -7.321 0.535 -0.000) 7.340 15.669 ( -6.658 11.427 -0.000) 13.226 15.876 ( 7.627 -6.862 0.000) 10.259 23.034 ( 11.636 4.259 0.000) 12.391 ======================= Grid point 212 (95/140) ======================= q-point: ( 0.15 -0.15 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.706 ( 6.224 2.777 0.000) 6.816 3.056 ( 1.495 6.332 -0.000) 6.506 3.116 ( -0.113 -7.657 0.000) 7.658 3.895 ( -8.105 2.496 -0.000) 8.481 4.078 ( 0.017 16.490 -0.000) 16.490 4.718 ( 1.077 -13.834 0.000) 13.876 5.056 ( -0.712 -2.400 0.000) 2.504 5.599 ( 23.897 5.214 0.000) 24.459 6.304 ( -17.469 -5.143 -0.000) 18.210 7.290 ( -45.026 5.366 -0.000) 45.345 7.947 ( 40.854 2.572 0.000) 40.935 8.449 ( 9.584 -2.859 0.000) 10.001 8.730 ( 43.350 -3.738 0.000) 43.511 11.215 ( 2.660 9.085 -0.000) 9.466 11.285 ( 35.547 7.550 0.000) 36.339 12.241 ( -2.920 18.311 -0.000) 18.543 13.905 ( -10.634 7.068 -0.000) 12.768 14.003 ( -9.835 -9.506 -0.000) 13.678 15.730 ( -10.399 7.349 -0.000) 12.734 15.980 ( 12.567 -2.674 0.000) 12.849 23.418 ( 19.857 2.050 0.000) 19.963 ======================= Grid point 213 (96/140) ======================= q-point: ( 0.15 -0.15 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.838 ( 7.576 -8.145 0.000) 11.124 3.006 ( -2.685 3.355 -0.000) 4.297 3.210 ( 3.508 5.179 -0.000) 6.255 3.787 ( -6.072 -0.003 -0.000) 6.072 4.320 ( -2.353 10.619 -0.000) 10.876 4.484 ( -3.944 -6.681 0.000) 7.758 4.936 ( -0.041 -7.788 0.000) 7.788 5.892 ( -9.232 -8.216 -0.000) 12.359 6.029 ( -4.923 -2.153 -0.000) 5.373 6.475 ( -26.211 9.914 -0.000) 28.023 7.972 ( -4.959 -11.021 0.000) 12.085 8.515 ( 3.386 -3.381 0.000) 4.785 10.292 ( 92.647 -3.887 0.000) 92.728 11.425 ( 8.208 1.458 0.000) 8.336 11.942 ( 31.944 -8.080 0.000) 32.950 12.483 ( -5.055 14.030 -0.000) 14.913 13.588 ( -7.171 -14.486 0.000) 16.164 13.824 ( -18.746 14.305 -0.000) 23.581 15.442 ( -12.884 -12.231 -0.000) 17.765 16.246 ( 12.433 1.939 0.000) 12.583 23.850 ( 21.977 -1.954 0.000) 22.064 ======================= Grid point 214 (97/140) ======================= q-point: (-0.85 -0.15 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.787 ( 7.119 -8.399 0.000) 11.010 3.031 ( -8.274 7.745 -0.000) 11.333 3.406 ( 5.262 5.547 -0.000) 7.646 3.631 ( -7.105 -2.815 -0.000) 7.643 4.333 ( -5.100 1.330 -0.000) 5.271 4.421 ( -3.953 6.269 -0.000) 7.411 4.801 ( 3.676 -7.987 0.000) 8.792 5.424 ( -33.838 10.656 -0.000) 35.476 5.655 ( 3.170 -9.190 0.000) 9.721 6.728 ( 5.286 9.578 -0.000) 10.939 7.632 ( 0.921 -14.838 0.000) 14.867 8.485 ( 0.468 -2.191 0.000) 2.241 11.578 ( 11.517 -6.885 0.000) 13.418 11.789 ( 65.698 -17.987 0.000) 68.116 12.342 ( 38.946 -12.825 0.000) 41.004 12.599 ( -7.731 10.587 -0.000) 13.109 13.109 ( -1.035 -28.860 0.000) 28.878 13.748 ( -23.754 21.259 -0.000) 31.878 14.891 ( -10.092 -12.279 0.000) 15.894 16.462 ( 7.385 -1.369 0.000) 7.511 24.145 ( 17.585 -9.300 0.000) 19.892 ======================= Grid point 238 (98/140) ======================= q-point: (-0.33 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( 0.000 -19.958 -17.743) 26.704 1.966 ( 0.000 -14.390 -21.057) 25.505 3.146 ( -0.000 0.854 5.044) 5.116 3.181 ( -0.000 0.682 7.272) 7.303 3.533 ( 0.000 -31.754 -37.591) 49.208 4.345 ( 0.000 -13.049 -6.624) 14.634 5.034 ( 0.000 -3.798 -0.875) 3.897 5.678 ( 0.000 1.815 -4.151) 4.531 5.843 ( -0.000 16.398 10.661) 19.559 6.207 ( -0.000 -29.925 22.279) 37.308 7.069 ( -0.000 -8.107 4.848) 9.446 7.487 ( -0.000 -25.191 1.802) 25.255 7.504 ( 0.000 -7.658 -1.255) 7.760 7.945 ( -0.000 -11.041 4.789) 12.035 9.385 ( -0.000 -81.513 21.728) 84.359 9.771 ( -0.000 -32.151 6.330) 32.768 13.635 ( -0.000 9.038 3.654) 9.749 15.034 ( 0.000 22.056 -22.936) 31.821 16.355 ( -0.000 7.433 -0.179) 7.436 16.705 ( 0.000 28.341 -17.187) 33.145 21.199 ( -0.000 -54.926 32.180) 63.659 ======================= Grid point 239 (99/140) ======================= q-point: (-0.33 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( 14.984 -14.984 -22.252) 30.728 1.762 ( 11.310 -11.310 -26.015) 30.539 3.045 ( 6.984 -6.984 -10.065) 14.101 3.224 ( 9.458 -9.458 -29.744) 32.613 3.264 ( 3.143 -3.143 7.989) 9.142 4.292 ( 12.652 -12.652 -8.387) 19.761 4.790 ( 6.081 -6.081 1.117) 8.672 5.804 ( 14.013 -14.013 21.755) 29.427 6.029 ( -3.113 3.113 7.485) 8.684 6.231 ( 24.300 -24.300 -4.800) 34.699 6.810 ( -3.471 3.471 -0.698) 4.958 7.090 ( 19.617 -19.617 1.427) 27.779 7.410 ( -12.237 12.237 4.249) 17.820 7.797 ( 17.190 -17.190 15.816) 29.002 8.391 ( 50.598 -50.598 25.724) 76.039 9.439 ( 18.657 -18.657 3.463) 26.611 13.733 ( -5.765 5.765 5.409) 9.784 15.351 ( -27.881 27.881 -22.596) 45.445 16.461 ( -2.207 2.207 -0.649) 3.188 17.005 ( -16.731 16.731 -20.265) 31.153 20.505 ( 45.579 -45.579 37.960) 74.806 ======================= Grid point 245 (100/140) ======================= q-point: ( 0.67 -0.17 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 677 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.887 ( -1.545 -1.086 5.240) 5.570 2.952 ( 3.750 -3.764 -7.578) 9.255 3.311 ( -0.149 3.596 3.258) 4.855 3.453 ( -1.289 -2.991 -1.685) 3.667 4.442 ( 9.315 -34.067 -0.417) 35.320 4.535 ( 0.002 -1.631 4.844) 5.112 4.691 ( -2.143 4.492 0.489) 5.001 4.911 ( 2.346 2.618 -11.327) 11.859 5.082 ( 0.044 -9.817 5.619) 11.312 7.325 ( -0.411 10.432 7.716) 12.982 7.517 ( -2.000 -3.722 -8.630) 9.609 8.531 ( 1.254 -4.050 -0.924) 4.339 11.893 ( 0.461 9.085 2.453) 9.421 12.085 ( -5.397 -2.296 4.552) 7.424 12.632 ( 2.292 -3.496 -1.809) 4.555 13.253 ( -17.650 31.458 1.768) 36.114 13.525 ( 8.088 28.788 -5.682) 30.438 13.654 ( 1.616 4.564 1.666) 5.121 14.767 ( -8.117 -18.061 -0.119) 19.801 16.647 ( -1.499 6.654 -0.069) 6.821 24.557 ( -3.001 10.987 -0.101) 11.390 ======================= Grid point 251 (101/140) ======================= q-point: (-0.57 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( -0.000 -4.138 3.057) 5.145 2.972 ( 0.000 -6.014 -3.204) 6.814 3.095 ( -0.000 -2.507 1.899) 3.145 3.652 ( 0.000 -11.642 -13.918) 18.145 4.458 ( -0.000 3.936 11.305) 11.970 4.675 ( 0.000 12.003 -4.166) 12.706 4.837 ( -0.000 -0.549 0.223) 0.592 5.368 ( -0.000 -12.266 6.435) 13.851 5.731 ( 0.000 0.757 -3.852) 3.926 6.881 ( -0.000 1.508 5.469) 5.673 7.922 ( 0.000 -17.663 -8.237) 19.489 7.946 ( -0.000 -5.679 3.140) 6.490 8.664 ( -0.000 -15.278 1.762) 15.380 9.785 ( 0.000 -25.445 -0.323) 25.447 11.079 ( -0.000 -17.346 6.546) 18.540 12.831 ( 0.000 0.300 -14.430) 14.433 13.331 ( 0.000 -19.432 -1.735) 19.509 15.026 ( -0.000 24.107 0.360) 24.110 15.572 ( 0.000 -18.458 0.455) 18.464 15.796 ( -0.000 8.190 -0.085) 8.190 22.915 ( 0.000 -10.159 -0.101) 10.160 ======================= Grid point 252 (102/140) ======================= q-point: (-0.57 -0.18 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.359 ( -1.303 -5.353 1.120) 5.622 2.871 ( 6.078 -8.860 -7.684) 13.209 3.136 ( 6.766 0.390 5.415) 8.675 3.492 ( 3.488 -9.114 -14.461) 17.446 4.558 ( -5.425 4.887 -0.134) 7.303 4.662 ( -4.635 6.295 -2.251) 8.135 5.002 ( -2.641 -4.464 3.334) 6.166 5.164 ( 21.688 -0.977 7.043) 22.824 6.394 ( 19.944 -4.316 -5.778) 21.207 6.738 ( 21.611 -1.120 9.030) 23.449 7.402 ( -5.086 -31.507 -0.622) 31.921 7.860 ( -29.534 -14.399 -2.088) 32.923 8.004 ( 12.631 -6.551 6.008) 15.445 9.637 ( 34.123 -35.934 -0.348) 49.556 10.729 ( 6.201 -22.042 4.658) 23.367 12.276 ( -0.567 -50.224 -15.485) 52.560 13.217 ( -2.671 6.322 5.877) 9.036 15.087 ( -7.782 -9.703 -8.702) 15.180 15.546 ( -10.943 28.496 0.317) 30.526 16.062 ( 6.754 9.070 -0.467) 11.318 22.690 ( 12.882 -25.128 3.156) 28.413 ======================= Grid point 253 (103/140) ======================= q-point: (-0.57 -0.18 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( 0.203 -3.764 -1.138) 3.937 2.848 ( 9.216 -9.613 -11.822) 17.808 3.296 ( 6.747 -0.757 7.843) 10.373 3.396 ( 5.801 -9.226 -10.899) 15.413 4.367 ( -3.768 -3.318 -16.723) 17.460 4.962 ( -2.094 5.266 2.255) 6.099 5.073 ( 10.427 16.148 1.120) 19.255 5.504 ( 14.534 -7.957 4.792) 17.249 5.912 ( -26.234 -0.634 9.341) 27.855 6.607 ( -1.046 -28.990 7.453) 29.951 7.214 ( -9.983 -4.337 -4.685) 11.850 8.102 ( 12.733 -7.885 8.906) 17.425 8.147 ( 80.504 -5.946 -1.554) 80.738 9.366 ( 23.056 -57.507 -2.366) 62.002 10.516 ( 15.237 -20.187 3.775) 25.572 11.240 ( 16.440 -55.777 -2.748) 58.215 13.283 ( -5.637 7.603 1.773) 9.629 14.828 ( -8.375 1.492 -9.046) 12.417 15.813 ( -22.558 30.049 -4.988) 37.904 16.320 ( 2.941 4.956 -0.914) 5.835 22.483 ( 27.721 -34.373 6.909) 44.696 ======================= Grid point 264 (104/140) ======================= q-point: ( 0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.621 ( 0.000 -3.141 0.000) 3.141 2.797 ( -0.000 14.898 -0.000) 14.898 3.184 ( 0.000 -3.354 0.000) 3.354 3.643 ( -0.000 24.138 -0.000) 24.138 4.313 ( -0.000 3.687 -0.000) 3.687 4.838 ( -0.000 2.983 -0.000) 2.983 4.983 ( 0.000 -17.566 0.000) 17.566 5.112 ( -0.000 8.566 -0.000) 8.566 5.518 ( -0.000 3.962 -0.000) 3.962 6.920 ( 0.000 -5.878 0.000) 5.878 8.131 ( -0.000 13.052 -0.000) 13.052 8.133 ( 0.000 -0.375 0.000) 0.375 8.921 ( -0.000 11.657 -0.000) 11.657 9.759 ( -0.000 26.638 -0.000) 26.638 10.941 ( -0.000 14.918 -0.000) 14.918 11.890 ( -0.000 22.916 -0.000) 22.916 14.012 ( -0.000 1.510 -0.000) 1.510 14.366 ( -0.000 0.391 -0.000) 0.391 15.741 ( -0.000 11.376 -0.000) 11.376 15.791 ( 0.000 -8.057 0.000) 8.057 22.916 ( -0.000 4.229 -0.000) 4.229 ======================= Grid point 265 (105/140) ======================= q-point: ( 0.19 -0.19 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( 3.935 -1.176 0.000) 4.107 3.036 ( 0.603 7.415 -0.000) 7.439 3.118 ( -0.066 -4.462 0.000) 4.462 4.079 ( -0.095 18.584 -0.000) 18.584 4.086 ( -11.280 -1.059 -0.000) 11.330 4.676 ( 2.257 -14.930 0.000) 15.100 5.104 ( 0.243 -2.553 0.000) 2.565 5.137 ( 15.568 5.332 0.000) 16.456 6.505 ( 69.901 5.638 0.000) 70.128 6.655 ( -15.873 -3.527 -0.000) 16.260 8.110 ( -24.791 6.379 -0.000) 25.598 8.233 ( 10.817 -2.521 0.000) 11.107 8.668 ( -18.052 -3.133 -0.000) 18.322 10.579 ( 34.227 8.479 0.000) 35.261 11.185 ( 0.627 8.179 -0.000) 8.203 12.289 ( -1.767 19.021 -0.000) 19.103 14.070 ( -5.784 9.947 -0.000) 11.506 14.173 ( -6.676 -10.677 0.000) 12.592 15.764 ( 8.310 -2.755 0.000) 8.755 15.893 ( -5.653 6.024 -0.000) 8.261 23.100 ( 11.406 2.607 0.000) 11.701 ======================= Grid point 266 (106/140) ======================= q-point: ( 0.19 -0.19 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.680 ( 7.712 -5.718 0.000) 9.600 3.038 ( -0.968 0.252 -0.000) 1.000 3.153 ( 2.105 3.483 -0.000) 4.070 3.906 ( -5.881 -1.358 -0.000) 6.036 4.350 ( -0.514 8.520 -0.000) 8.536 4.510 ( 0.848 -3.933 0.000) 4.023 4.963 ( -2.801 -6.636 0.000) 7.202 5.673 ( 25.789 2.083 0.000) 25.873 6.193 ( -19.835 -6.047 -0.000) 20.736 7.346 ( -45.178 0.242 -0.000) 45.178 7.935 ( 26.491 -4.310 0.000) 26.840 8.387 ( 9.379 -3.512 0.000) 10.015 8.594 ( 56.265 -9.139 0.000) 57.002 11.272 ( 35.165 -8.647 0.000) 36.212 11.297 ( 4.774 -1.427 0.000) 4.982 12.573 ( -3.881 15.224 -0.000) 15.711 13.746 ( -8.016 -16.957 0.000) 18.756 14.158 ( -14.460 18.579 -0.000) 23.542 15.661 ( -8.739 -13.187 0.000) 15.820 16.003 ( 11.253 3.887 0.000) 11.905 23.431 ( 19.153 -1.245 0.000) 19.194 ======================= Grid point 267 (107/140) ======================= q-point: (-0.81 -0.19 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.646 ( 6.838 -9.833 0.000) 11.977 3.118 ( -0.551 6.546 -0.000) 6.569 3.294 ( 5.655 2.860 0.000) 6.337 3.760 ( -5.524 -2.456 -0.000) 6.046 4.408 ( -0.638 2.083 -0.000) 2.179 4.538 ( -7.330 9.214 -0.000) 11.774 4.764 ( -0.168 -9.054 0.000) 9.056 5.709 ( -10.190 -10.153 -0.000) 14.385 5.972 ( -8.285 -2.918 -0.000) 8.783 6.658 ( -11.760 7.865 -0.000) 14.147 7.689 ( -5.377 -17.163 0.000) 17.986 8.442 ( 4.280 -4.217 0.000) 6.009 10.178 ( 90.373 -7.393 0.000) 90.675 11.350 ( 10.927 -8.649 0.000) 13.936 11.645 ( 34.245 -22.289 0.000) 40.859 12.740 ( -6.376 11.943 -0.000) 13.538 13.175 ( -4.770 -28.847 0.000) 29.239 14.217 ( -22.753 24.474 -0.000) 33.417 15.103 ( -10.829 -18.205 0.000) 21.182 16.294 ( 9.407 2.495 0.000) 9.732 23.748 ( 21.540 -8.999 0.000) 23.345 ======================= Grid point 269 (108/140) ======================= q-point: ( 0.19 0.81 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.615 ( 8.644 -8.644 0.000) 12.224 3.188 ( -6.226 6.226 -0.000) 8.805 3.427 ( 4.223 -4.223 0.000) 5.972 3.632 ( -3.506 3.506 -0.000) 4.958 4.438 ( -9.401 9.401 -0.000) 13.295 4.541 ( -5.988 5.988 -0.000) 8.468 4.662 ( 5.410 -5.410 0.000) 7.650 5.490 ( 6.348 -6.348 0.000) 8.977 5.695 ( -15.749 15.749 -0.000) 22.272 6.844 ( 0.253 -0.253 0.000) 0.357 7.357 ( 9.761 -9.761 0.000) 13.804 8.433 ( 3.320 -3.320 0.000) 4.695 11.276 ( 38.681 -38.681 0.000) 54.703 11.376 ( 12.527 -12.527 0.000) 17.716 11.779 ( 45.204 -45.204 0.000) 63.929 12.598 ( 14.364 -14.364 0.000) 20.313 12.795 ( -9.080 9.080 -0.000) 12.841 14.232 ( -26.428 26.428 -0.000) 37.375 14.767 ( 0.358 -0.358 0.000) 0.506 16.418 ( 3.062 -3.062 0.000) 4.330 23.880 ( 17.439 -17.439 0.000) 24.663 ======================= Grid point 293 (109/140) ======================= q-point: (-0.29 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 0.000 -16.209 -24.607) 29.466 1.635 ( 0.000 -19.089 -27.541) 33.510 2.915 ( 0.000 -20.293 -46.891) 51.094 3.191 ( -0.000 0.368 7.962) 7.970 3.216 ( -0.000 -1.001 1.028) 1.435 4.115 ( 0.000 -9.100 -6.760) 11.336 4.720 ( -0.000 -33.457 5.246) 33.865 5.692 ( -0.000 -11.383 17.936) 21.243 5.704 ( 0.000 0.754 -3.076) 3.167 6.107 ( -0.000 -3.725 5.222) 6.414 6.851 ( 0.000 -11.682 -1.646) 11.798 7.037 ( 0.000 -16.894 -3.793) 17.314 7.374 ( -0.000 -40.147 18.565) 44.231 7.776 ( -0.000 -30.674 17.305) 35.219 7.827 ( -0.000 -3.035 9.132) 9.623 9.233 ( -0.000 -23.439 2.983) 23.628 13.792 ( -0.000 5.865 6.974) 9.113 15.726 ( 0.000 47.064 -19.123) 50.801 16.470 ( 0.000 3.998 -0.172) 4.002 17.167 ( 0.000 14.593 -20.896) 25.488 19.971 ( -0.000 -64.627 36.402) 74.174 ======================= Grid point 300 (110/140) ======================= q-point: ( 0.71 -0.21 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 371 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.865 ( 0.783 -0.783 9.746) 9.809 2.879 ( 2.409 -2.409 -10.926) 11.445 3.382 ( -2.369 2.369 7.232) 7.970 3.416 ( 0.257 -0.257 -6.789) 6.799 3.930 ( 14.967 -14.967 0.124) 21.167 4.507 ( 0.821 -0.821 1.587) 1.966 4.762 ( -2.023 2.023 0.563) 2.915 4.951 ( -0.263 0.263 -27.120) 27.123 4.969 ( 1.583 -1.583 24.932) 25.032 7.455 ( -2.324 2.324 22.520) 22.758 7.477 ( -0.059 0.059 -22.882) 22.882 8.462 ( 2.204 -2.204 -0.335) 3.135 12.049 ( -2.363 2.363 6.039) 6.902 12.054 ( -2.316 2.316 -2.868) 4.354 12.520 ( 4.863 -4.863 -1.400) 7.018 13.456 ( 3.057 -3.057 1.373) 4.536 13.753 ( -17.659 17.659 -2.857) 25.137 14.211 ( -11.633 11.633 0.837) 16.473 14.450 ( 8.107 -8.107 -0.143) 11.466 16.735 ( -2.225 2.225 -0.037) 3.146 24.698 ( -3.415 3.415 -0.040) 4.830 ======================= Grid point 306 (111/140) ======================= q-point: (-0.53 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( -0.000 -3.693 1.833) 4.123 2.799 ( 0.000 -11.155 -7.288) 13.325 3.056 ( -0.000 -1.378 4.890) 5.080 3.454 ( 0.000 -8.733 -15.891) 18.133 4.610 ( -0.000 10.670 12.220) 16.223 4.798 ( 0.000 -3.888 -0.746) 3.959 4.884 ( 0.000 8.158 -4.835) 9.483 5.088 ( -0.000 -13.338 3.035) 13.679 5.740 ( 0.000 0.410 -5.285) 5.301 6.891 ( -0.000 -1.146 7.136) 7.228 7.451 ( 0.000 -29.385 -1.660) 29.432 7.819 ( -0.000 -7.025 5.184) 8.731 8.311 ( 0.000 -19.785 0.165) 19.786 9.169 ( 0.000 -35.412 -0.657) 35.418 10.666 ( -0.000 -23.636 5.013) 24.162 12.283 ( 0.000 -52.359 -15.508) 54.607 13.244 ( -0.000 6.603 5.966) 8.899 15.174 ( 0.000 -9.946 -9.006) 13.418 15.657 ( -0.000 29.681 -0.116) 29.681 15.984 ( -0.000 10.248 -0.117) 10.249 22.559 ( -0.000 -26.808 3.371) 27.019 ======================= Grid point 307 (112/140) ======================= q-point: (-0.53 -0.22 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( -3.761 -1.335 -2.529) 4.725 2.659 ( 9.326 -12.248 -11.351) 19.127 3.137 ( 8.293 -0.631 7.169) 10.981 3.304 ( 3.074 -10.241 -10.465) 14.962 4.481 ( -7.471 -8.642 -17.257) 20.695 4.825 ( 12.916 -2.694 -3.802) 13.731 4.992 ( -0.921 7.043 0.328) 7.110 5.213 ( 9.417 10.438 16.002) 21.300 6.312 ( 14.986 -6.199 -6.093) 17.325 6.693 ( 29.457 -14.286 5.770) 33.243 6.726 ( -11.035 -21.376 9.429) 25.839 7.576 ( -19.236 -13.698 -3.409) 23.859 7.858 ( 13.241 -8.279 8.458) 17.760 8.849 ( 27.841 -42.662 -1.358) 50.961 10.263 ( 9.522 -24.467 3.682) 26.512 11.012 ( 6.996 -74.736 -1.710) 75.083 13.371 ( -3.114 8.135 2.308) 9.011 15.008 ( -8.514 3.078 -9.840) 13.371 16.176 ( -13.028 33.139 -6.593) 36.213 16.241 ( 4.198 8.993 -0.568) 9.941 22.011 ( 18.029 -43.327 9.140) 47.810 ======================= Grid point 308 (113/140) ======================= q-point: (-0.53 -0.22 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.229 ( -2.063 2.063 -4.781) 5.601 2.635 ( 11.550 -11.550 -14.018) 21.524 3.203 ( 9.592 -9.592 -6.900) 15.219 3.246 ( 4.357 -4.357 8.976) 10.888 4.317 ( 1.880 -1.880 -21.851) 22.012 4.974 ( 1.439 -1.439 -2.256) 3.038 5.092 ( 16.512 -16.512 -8.977) 25.018 5.550 ( -7.683 7.683 11.388) 15.740 6.078 ( -19.265 19.265 9.046) 28.707 6.094 ( 19.105 -19.105 11.088) 29.205 7.191 ( -1.751 1.751 -3.399) 4.205 7.892 ( 44.746 -44.746 -5.251) 63.498 7.902 ( 12.196 -12.196 10.241) 20.059 8.215 ( 31.366 -31.366 1.015) 44.370 10.123 ( 19.046 -19.046 3.693) 27.186 10.184 ( 48.251 -48.251 5.355) 68.447 13.423 ( -6.247 6.247 1.669) 8.991 14.957 ( -10.882 10.882 -10.082) 18.397 16.389 ( -27.053 27.053 -8.762) 39.250 16.391 ( -1.913 1.913 -0.963) 2.872 21.725 ( 40.061 -40.061 12.093) 57.932 ======================= Grid point 319 (114/140) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.561 ( 0.000 -2.739 0.000) 2.739 3.030 ( -0.000 8.384 -0.000) 8.384 3.118 ( 0.000 -3.179 0.000) 3.179 4.080 ( -0.000 19.285 -0.000) 19.285 4.263 ( 0.000 -6.645 0.000) 6.645 4.651 ( 0.000 -15.455 0.000) 15.455 4.851 ( 0.000 -0.648 0.000) 0.648 5.295 ( -0.000 7.937 -0.000) 7.937 5.619 ( -0.000 5.509 -0.000) 5.509 6.835 ( 0.000 -2.589 0.000) 2.589 8.104 ( 0.000 -2.558 0.000) 2.558 8.306 ( -0.000 4.250 -0.000) 4.250 9.020 ( 0.000 -1.050 0.000) 1.050 10.128 ( -0.000 9.873 -0.000) 9.873 11.180 ( -0.000 7.833 -0.000) 7.833 12.307 ( -0.000 19.195 -0.000) 19.195 14.128 ( -0.000 10.969 -0.000) 10.969 14.243 ( 0.000 -11.252 0.000) 11.252 15.677 ( 0.000 -3.065 0.000) 3.065 15.950 ( -0.000 5.927 -0.000) 5.927 22.985 ( -0.000 2.885 -0.000) 2.885 ======================= Grid point 320 (115/140) ======================= q-point: ( 0.23 -0.23 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.553 ( 4.716 -3.862 0.000) 6.096 3.053 ( -0.588 -2.012 0.000) 2.096 3.127 ( 0.611 1.790 -0.000) 1.891 4.022 ( -5.748 -5.135 -0.000) 7.708 4.337 ( 1.517 0.427 0.000) 1.576 4.488 ( 0.772 3.774 -0.000) 3.852 5.015 ( 4.133 -5.101 0.000) 6.565 5.224 ( 9.234 2.412 0.000) 9.544 6.591 ( 68.008 2.758 0.000) 68.064 6.598 ( -18.549 -2.420 -0.000) 18.706 8.158 ( -20.381 -1.705 -0.000) 20.452 8.169 ( 11.331 -4.008 0.000) 12.019 8.489 ( -22.801 -14.585 -0.000) 27.067 10.574 ( 33.684 -8.892 0.000) 34.837 11.232 ( 1.920 -3.837 0.000) 4.290 12.633 ( -2.113 15.764 -0.000) 15.905 13.883 ( -5.345 -18.998 0.000) 19.736 14.383 ( -7.881 21.499 -0.000) 22.898 15.733 ( 3.128 -2.938 0.000) 4.291 15.875 ( -0.507 -5.279 0.000) 5.304 23.127 ( 10.868 -0.704 0.000) 10.891 ======================= Grid point 321 (116/140) ======================= q-point: (-0.77 -0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.527 ( 4.948 -8.630 0.000) 9.948 3.086 ( 2.821 3.533 -0.000) 4.521 3.191 ( 4.624 0.248 0.000) 4.631 3.844 ( -3.027 -4.858 0.000) 5.724 4.368 ( 4.096 1.671 0.000) 4.424 4.645 ( -3.349 10.209 -0.000) 10.744 4.810 ( -4.428 -8.270 0.000) 9.381 5.678 ( 25.579 -1.531 0.000) 25.625 6.064 ( -23.813 -7.000 -0.000) 24.821 7.297 ( -40.616 -5.541 -0.000) 40.992 7.753 ( 7.010 -14.287 0.000) 15.914 8.303 ( 9.738 -5.153 0.000) 11.017 8.408 ( 76.727 -8.655 0.000) 77.214 10.950 ( 35.910 -23.657 0.000) 43.002 11.160 ( 7.936 -11.790 0.000) 14.212 12.849 ( -4.568 12.738 -0.000) 13.532 13.278 ( -5.279 -31.990 0.000) 32.423 14.624 ( -17.730 27.617 -0.000) 32.819 15.308 ( -9.656 -19.487 0.000) 21.748 16.097 ( 10.172 5.474 0.000) 11.551 23.334 ( 19.147 -9.620 0.000) 21.428 ======================= Grid point 323 (117/140) ======================= q-point: (-0.77 -0.23 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( 6.737 -8.841 0.000) 11.116 3.232 ( 1.676 3.996 -0.000) 4.333 3.302 ( 7.273 -2.500 0.000) 7.691 3.701 ( -2.339 -3.323 0.000) 4.063 4.571 ( -1.747 14.511 -0.000) 14.616 4.605 ( 0.080 -6.237 0.000) 6.237 4.721 ( -10.023 9.862 -0.000) 14.061 5.495 ( -10.310 -11.206 0.000) 15.228 5.923 ( -0.290 -2.263 0.000) 2.282 6.760 ( -1.147 1.050 -0.000) 1.555 7.326 ( -4.309 -17.229 0.000) 17.759 8.341 ( 6.219 -6.094 0.000) 8.707 10.002 ( 83.401 -10.534 0.000) 84.064 11.002 ( 33.462 -44.857 0.000) 55.963 11.111 ( 13.619 -14.687 0.000) 20.029 12.456 ( 3.014 -40.343 0.000) 40.455 12.957 ( -7.228 9.949 -0.000) 12.298 14.757 ( -25.703 29.107 -0.000) 38.831 14.837 ( -6.484 -7.487 0.000) 9.905 16.338 ( 5.102 1.818 0.000) 5.416 23.471 ( 22.970 -19.231 0.000) 29.958 ======================= Grid point 349 (118/140) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( 0.000 0.000 -28.841) 28.841 1.373 ( 0.000 0.000 -28.841) 28.841 2.711 ( 0.000 0.000 -64.242) 64.242 3.195 ( -0.000 -0.000 8.175) 8.175 3.195 ( -0.000 -0.000 8.175) 8.175 4.020 ( 0.000 0.000 -6.505) 6.505 4.020 ( 0.000 0.000 -6.505) 6.505 5.710 ( 0.000 0.000 -2.612) 2.612 5.710 ( 0.000 0.000 -2.612) 2.612 5.732 ( -0.000 -0.000 14.271) 14.271 6.685 ( -0.000 -0.000 18.704) 18.704 6.867 ( 0.000 0.000 -5.397) 5.397 6.867 ( 0.000 0.000 -5.397) 5.397 7.798 ( -0.000 -0.000 9.960) 9.960 7.798 ( -0.000 -0.000 9.960) 9.960 8.955 ( -0.000 -0.000 1.034) 1.034 13.851 ( -0.000 -0.000 8.476) 8.476 16.510 ( 0.000 0.000 -0.169) 0.169 16.510 ( 0.000 0.000 -0.169) 0.169 17.179 ( 0.000 0.000 -20.269) 20.269 19.140 ( -0.000 -0.000 17.887) 17.887 ======================= Grid point 362 (119/140) ======================= q-point: (-0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.340 ( 0.000 -0.146 -3.369) 3.372 2.545 ( 0.000 -14.075 -10.429) 17.518 3.037 ( -0.000 -0.627 6.466) 6.496 3.276 ( 0.000 -10.220 -10.171) 14.419 4.597 ( 0.000 -14.977 -18.001) 23.416 4.671 ( 0.000 -8.969 -2.557) 9.326 5.002 ( -0.000 8.168 0.030) 8.168 5.145 ( -0.000 17.788 16.115) 24.002 5.752 ( 0.000 0.734 -5.138) 5.190 6.643 ( -0.000 -34.978 3.387) 35.142 6.964 ( -0.000 -7.429 10.938) 13.222 7.669 ( -0.000 -8.240 6.102) 10.253 7.904 ( 0.000 -20.484 -2.424) 20.626 8.443 ( 0.000 -35.935 -0.613) 35.940 10.165 ( -0.000 -26.571 3.846) 26.848 10.945 ( 0.000 -80.743 -1.620) 80.759 13.403 ( -0.000 8.338 2.636) 8.744 15.105 ( 0.000 4.440 -10.347) 11.260 16.186 ( -0.000 9.735 -0.128) 9.736 16.313 ( 0.000 35.060 -7.120) 35.775 21.824 ( -0.000 -47.476 9.986) 48.515 ======================= Grid point 363 (120/140) ======================= q-point: (-0.49 -0.26 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( -3.843 1.166 -11.414) 12.100 2.401 ( 11.372 -13.239 -14.420) 22.639 3.046 ( 5.001 -11.338 0.869) 12.423 3.139 ( 6.115 -2.862 8.138) 10.574 4.289 ( 0.914 -9.883 -30.161) 31.752 4.671 ( 19.300 -10.183 -5.760) 22.569 4.998 ( -2.623 -5.406 -2.136) 6.377 5.601 ( 0.551 21.003 11.661) 24.029 5.847 ( 5.694 -32.362 11.862) 34.935 6.453 ( 28.044 2.021 -3.203) 28.299 6.690 ( 7.661 1.188 7.072) 10.493 7.351 ( -9.590 -7.954 -1.555) 12.556 7.657 ( 12.881 -14.769 6.371) 20.607 7.991 ( 8.623 -40.962 1.754) 41.897 9.396 ( 28.928 -81.272 7.898) 86.628 9.799 ( 12.855 -24.467 4.003) 27.927 13.521 ( -3.478 6.701 2.815) 8.057 15.213 ( -13.017 17.313 -10.579) 24.106 16.390 ( 1.811 6.193 -0.590) 6.480 16.837 ( -16.767 31.837 -11.064) 37.645 21.006 ( 29.054 -56.152 16.037) 65.225 ======================= Grid point 375 (121/140) ======================= q-point: ( 0.27 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( 0.000 -3.168 0.000) 3.168 3.059 ( 0.000 -2.739 0.000) 2.739 3.122 ( -0.000 0.860 -0.000) 0.860 4.099 ( 0.000 -9.262 0.000) 9.262 4.316 ( 0.000 -3.605 0.000) 3.605 4.482 ( -0.000 7.456 -0.000) 7.456 4.838 ( 0.000 -0.372 0.000) 0.372 5.385 ( -0.000 0.687 -0.000) 0.687 5.715 ( -0.000 3.907 -0.000) 3.907 6.811 ( 0.000 -0.165 0.000) 0.165 8.030 ( 0.000 -4.889 0.000) 4.889 8.287 ( 0.000 -6.638 0.000) 6.638 8.904 ( 0.000 -10.102 0.000) 10.102 10.137 ( 0.000 -9.014 0.000) 9.014 11.214 ( 0.000 -4.752 0.000) 4.752 12.654 ( -0.000 15.912 -0.000) 15.912 13.939 ( 0.000 -19.891 0.000) 19.891 14.462 ( -0.000 22.535 -0.000) 22.535 15.679 ( -0.000 3.288 -0.000) 3.288 15.900 ( 0.000 -10.978 0.000) 10.978 23.017 ( 0.000 -0.495 0.000) 0.495 ======================= Grid point 376 (122/140) ======================= q-point: (-0.73 -0.27 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.455 ( 2.288 -5.639 0.000) 6.086 3.033 ( 2.127 -0.271 0.000) 2.144 3.111 ( 3.482 -3.352 0.000) 4.833 3.889 ( -1.690 -8.120 0.000) 8.294 4.276 ( 4.256 0.550 0.000) 4.291 4.688 ( -1.275 10.457 -0.000) 10.534 4.910 ( -2.030 -5.521 0.000) 5.882 5.230 ( 12.065 -1.822 0.000) 12.201 6.552 ( -22.565 -2.413 -0.000) 22.694 6.614 ( 66.868 -0.181 0.000) 66.868 7.997 ( -2.045 -19.016 0.000) 19.125 8.071 ( 12.464 -5.844 0.000) 13.766 8.145 ( -38.765 -15.346 -0.000) 41.692 10.240 ( 34.326 -24.239 0.000) 42.022 11.041 ( 3.989 -14.771 0.000) 15.300 12.919 ( -2.393 13.142 -0.000) 13.358 13.368 ( -3.461 -34.789 0.000) 34.960 14.900 ( -9.720 29.923 -0.000) 31.462 15.481 ( -7.583 -18.214 0.000) 19.730 15.905 ( 8.661 6.526 0.000) 10.845 23.028 ( 10.997 -10.622 0.000) 15.289 ======================= Grid point 378 (123/140) ======================= q-point: (-0.73 -0.27 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( 2.646 -7.356 0.000) 7.818 3.150 ( 5.831 2.315 0.000) 6.274 3.154 ( 7.664 -4.254 0.000) 8.765 3.716 ( 0.501 -8.043 0.000) 8.059 4.536 ( 4.677 15.820 -0.000) 16.497 4.659 ( -5.326 -6.347 0.000) 8.286 4.830 ( -2.501 8.204 -0.000) 8.577 5.613 ( 25.138 -5.091 0.000) 25.648 5.921 ( -29.043 -7.109 -0.000) 29.900 7.075 ( -24.608 -19.353 -0.000) 31.307 7.437 ( -5.026 -13.738 0.000) 14.628 8.177 ( 10.424 -7.668 0.000) 12.941 8.267 ( 84.828 -5.773 0.000) 85.024 10.334 ( 34.636 -38.751 0.000) 51.974 10.858 ( 11.408 -17.946 0.000) 21.265 12.431 ( 0.030 -52.991 0.000) 52.991 13.080 ( -5.065 10.509 -0.000) 11.666 14.997 ( -9.120 -10.195 0.000) 13.678 15.222 ( -20.435 31.953 -0.000) 37.929 16.215 ( 7.214 6.176 0.000) 9.497 23.014 ( 21.757 -23.181 0.000) 31.792 ======================= Grid point 380 (124/140) ======================= q-point: ( 0.27 0.73 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( 5.524 -5.524 0.000) 7.812 3.197 ( 7.541 -7.541 0.000) 10.665 3.251 ( 2.115 -2.115 0.000) 2.991 3.626 ( 4.439 -4.439 0.000) 6.278 4.536 ( 0.585 -0.585 0.000) 0.827 4.810 ( -7.171 7.171 -0.000) 10.141 5.068 ( -20.980 20.980 -0.000) 29.670 5.301 ( 2.557 -2.557 0.000) 3.617 5.833 ( 9.555 -9.555 0.000) 13.513 6.637 ( 10.591 -10.591 0.000) 14.978 7.152 ( -0.590 0.590 -0.000) 0.834 8.196 ( 8.627 -8.627 0.000) 12.201 9.688 ( 40.128 -40.128 0.000) 56.749 9.868 ( 49.762 -49.762 0.000) 70.374 10.795 ( 16.594 -16.594 0.000) 23.468 11.734 ( 30.338 -30.338 0.000) 42.904 13.134 ( -7.821 7.821 -0.000) 11.061 14.798 ( -2.832 2.832 -0.000) 4.005 15.338 ( -28.737 28.737 -0.000) 40.640 16.358 ( -0.002 0.002 -0.000) 0.003 22.995 ( 27.978 -27.978 0.000) 39.567 ======================= Grid point 419 (125/140) ======================= q-point: (-0.45 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( 0.000 -14.923 -13.727) 20.276 2.351 ( 0.000 -1.427 -15.733) 15.797 3.028 ( -0.000 -0.259 7.439) 7.443 3.038 ( -0.000 -11.933 5.410) 13.102 4.281 ( 0.000 -14.964 -35.685) 38.696 4.454 ( 0.000 -12.243 -3.868) 12.840 5.069 ( 0.000 -1.949 -0.316) 1.974 5.600 ( -0.000 18.977 12.329) 22.631 5.764 ( 0.000 0.368 -3.916) 3.934 5.839 ( -0.000 -35.554 13.642) 38.081 6.933 ( -0.000 1.831 7.633) 7.850 7.463 ( -0.000 -13.995 0.513) 14.004 7.530 ( 0.000 -16.480 -1.110) 16.517 7.845 ( -0.000 -21.161 4.587) 21.652 9.102 ( -0.000 -99.477 7.804) 99.783 9.662 ( -0.000 -27.004 4.316) 27.346 13.556 ( -0.000 6.854 3.386) 7.645 15.368 ( 0.000 22.224 -10.756) 24.690 16.358 ( -0.000 7.428 -0.127) 7.429 17.010 ( 0.000 33.913 -11.937) 35.952 20.697 ( -0.000 -64.617 17.404) 66.920 ======================= Grid point 420 (126/140) ======================= q-point: (-0.45 -0.30 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( 12.057 -12.057 -16.905) 24.011 2.242 ( 8.467 -8.467 -21.490) 24.601 2.898 ( 0.144 -0.144 11.729) 11.731 3.090 ( 3.101 -3.101 8.794) 9.827 4.108 ( 7.810 -7.810 -43.547) 44.926 4.434 ( 14.084 -14.084 -5.249) 20.597 4.812 ( 10.806 -10.806 -2.628) 15.506 5.391 ( 10.900 -10.900 19.592) 24.930 5.883 ( -6.665 6.665 8.138) 12.453 6.333 ( 26.689 -26.689 -4.711) 38.037 6.834 ( -11.827 11.827 -1.633) 16.806 7.033 ( 27.014 -27.014 3.199) 38.337 7.313 ( -4.976 4.976 4.905) 8.578 7.532 ( 14.809 -14.809 9.769) 23.109 8.056 ( 44.393 -44.393 10.226) 63.609 9.375 ( 17.597 -17.597 2.553) 25.016 13.626 ( -3.700 3.700 4.405) 6.839 15.652 ( -24.458 24.458 -8.966) 35.732 16.473 ( -1.837 1.837 -0.459) 2.639 17.370 ( -19.677 19.677 -14.739) 31.490 19.924 ( 47.444 -47.444 20.454) 70.144 ======================= Grid point 432 (127/140) ======================= q-point: (-0.69 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( 0.000 -3.942 0.000) 3.942 3.011 ( 0.000 -2.146 0.000) 2.146 3.069 ( 0.000 -5.854 0.000) 5.854 3.908 ( 0.000 -9.931 0.000) 9.931 4.230 ( -0.000 0.119 -0.000) 0.119 4.700 ( -0.000 10.543 -0.000) 10.543 4.834 ( 0.000 -0.373 0.000) 0.373 5.323 ( 0.000 -6.581 0.000) 6.581 5.772 ( -0.000 1.934 -0.000) 1.934 6.815 ( -0.000 0.248 -0.000) 0.248 7.913 ( 0.000 -6.868 0.000) 6.868 8.023 ( 0.000 -20.405 0.000) 20.405 8.646 ( 0.000 -15.266 0.000) 15.266 9.789 ( 0.000 -25.295 0.000) 25.295 11.002 ( 0.000 -15.996 0.000) 15.996 12.943 ( -0.000 13.264 -0.000) 13.264 13.404 ( 0.000 -35.905 0.000) 35.905 14.998 ( -0.000 30.779 -0.000) 30.779 15.577 ( 0.000 -18.878 0.000) 18.878 15.797 ( -0.000 8.212 -0.000) 8.212 22.916 ( 0.000 -11.097 0.000) 11.097 ======================= Grid point 434 (128/140) ======================= q-point: (-0.69 -0.31 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.349 ( -0.749 -4.353 0.000) 4.417 2.998 ( 7.619 -7.820 0.000) 10.918 3.032 ( 5.216 0.028 0.000) 5.216 3.701 ( 0.590 -11.025 0.000) 11.041 4.430 ( 4.784 15.443 -0.000) 16.167 4.797 ( -6.770 -5.790 -0.000) 8.908 4.864 ( -1.184 7.173 -0.000) 7.270 5.155 ( 15.511 -5.639 0.000) 16.504 6.501 ( -26.369 -2.613 -0.000) 26.498 6.595 ( 66.073 -1.469 0.000) 66.089 7.416 ( -6.954 -35.979 0.000) 36.645 7.889 ( -27.727 -13.302 -0.000) 30.752 7.936 ( 13.045 -7.827 0.000) 15.213 9.640 ( 34.104 -35.511 0.000) 49.235 10.676 ( 6.561 -21.330 0.000) 22.316 12.440 ( -0.625 -59.500 0.000) 59.503 13.156 ( -2.619 10.823 -0.000) 11.135 15.175 ( -7.955 -10.388 0.000) 13.084 15.543 ( -11.410 34.377 -0.000) 36.221 16.067 ( 6.992 9.071 -0.000) 11.453 22.658 ( 13.096 -27.557 0.000) 30.510 ======================= Grid point 436 (129/140) ======================= q-point: (-0.69 -0.31 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( -0.303 -2.714 0.000) 2.731 3.022 ( 9.916 -8.748 0.000) 13.223 3.164 ( 6.186 -0.974 0.000) 6.263 3.526 ( 5.301 -11.080 0.000) 12.282 4.575 ( -4.311 -1.917 -0.000) 4.718 4.917 ( -3.895 10.944 -0.000) 11.616 5.020 ( 9.229 20.151 -0.000) 22.164 5.471 ( 24.899 -9.641 0.000) 26.701 5.808 ( -35.134 -2.709 -0.000) 35.238 6.545 ( -1.684 -30.669 0.000) 30.715 7.263 ( -8.780 -4.892 -0.000) 10.051 7.999 ( 11.074 -10.116 0.000) 14.999 8.167 ( 82.875 -4.667 0.000) 83.007 9.392 ( 23.623 -56.854 0.000) 61.567 10.475 ( 15.068 -20.067 0.000) 25.094 11.265 ( 17.271 -61.269 0.000) 63.656 13.266 ( -5.442 8.234 -0.000) 9.870 14.920 ( -8.722 2.103 -0.000) 8.972 15.867 ( -23.756 32.511 -0.000) 40.265 16.330 ( 3.021 5.047 -0.000) 5.882 22.412 ( 29.085 -36.964 0.000) 47.035 ======================= Grid point 477 (130/140) ======================= q-point: (-0.41 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 364 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( 0.000 -11.397 -17.094) 20.545 2.128 ( 0.000 -19.882 -21.219) 29.078 2.956 ( -0.000 3.904 11.289) 11.945 3.025 ( -0.000 -0.085 8.007) 8.007 4.021 ( 0.000 -10.839 -48.926) 50.112 4.226 ( 0.000 -9.433 -3.961) 10.231 4.699 ( 0.000 -37.279 -1.495) 37.308 5.341 ( -0.000 -2.551 18.137) 18.316 5.764 ( 0.000 -0.292 -2.584) 2.600 5.975 ( -0.000 7.155 9.156) 11.620 6.839 ( -0.000 -46.119 2.707) 46.198 7.121 ( -0.000 -23.301 5.178) 23.869 7.158 ( 0.000 -13.007 -8.384) 15.475 7.521 ( -0.000 -14.261 10.089) 17.469 7.612 ( -0.000 -5.435 12.063) 13.231 9.180 ( -0.000 -20.958 2.097) 21.063 13.664 ( -0.000 3.760 5.097) 6.334 15.970 ( 0.000 36.704 -7.031) 37.372 16.473 ( -0.000 3.993 -0.122) 3.995 17.562 ( 0.000 17.842 -17.284) 24.841 19.397 ( -0.000 -60.136 21.748) 63.948 ======================= Grid point 490 (131/140) ======================= q-point: (-0.65 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( 0.000 -2.403 0.000) 2.403 2.905 ( 0.000 -10.348 0.000) 10.348 2.974 ( 0.000 -1.525 0.000) 1.525 3.697 ( 0.000 -11.903 0.000) 11.903 4.379 ( -0.000 15.270 -0.000) 15.270 4.805 ( 0.000 -3.118 0.000) 3.118 4.876 ( -0.000 7.131 -0.000) 7.131 5.147 ( 0.000 -10.319 0.000) 10.319 5.798 ( -0.000 0.839 -0.000) 0.839 6.811 ( 0.000 -0.730 0.000) 0.730 7.473 ( 0.000 -34.795 0.000) 34.795 7.763 ( 0.000 -7.994 0.000) 7.994 8.312 ( 0.000 -18.263 0.000) 18.263 9.175 ( 0.000 -35.259 0.000) 35.259 10.609 ( 0.000 -22.863 0.000) 22.863 12.447 ( 0.000 -61.556 0.000) 61.556 13.182 ( -0.000 10.923 -0.000) 10.923 15.265 ( 0.000 -10.344 0.000) 10.344 15.658 ( -0.000 35.364 -0.000) 35.364 15.985 ( -0.000 10.259 -0.000) 10.259 22.524 ( 0.000 -29.490 0.000) 29.490 ======================= Grid point 492 (132/140) ======================= q-point: (-0.65 -0.35 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( -4.301 1.285 -0.000) 4.489 2.809 ( 10.954 -11.032 0.000) 15.546 3.029 ( 6.626 -0.462 0.000) 6.642 3.438 ( 3.076 -15.960 0.000) 16.254 4.693 ( -6.196 -4.223 -0.000) 7.499 4.859 ( 5.858 23.292 -0.000) 24.018 4.978 ( -1.865 7.176 -0.000) 7.414 5.007 ( 16.929 -9.176 0.000) 19.256 6.463 ( -28.410 -0.480 -0.000) 28.414 6.532 ( 45.029 -16.120 0.000) 47.827 6.657 ( 15.950 -28.290 0.000) 32.476 7.612 ( -18.497 -13.965 -0.000) 23.177 7.764 ( 12.085 -9.294 0.000) 15.245 8.862 ( 28.384 -42.216 0.000) 50.871 10.223 ( 9.612 -23.735 0.000) 25.607 11.030 ( 7.014 -81.222 0.000) 81.525 13.348 ( -2.801 8.479 -0.000) 8.930 15.107 ( -8.902 3.764 -0.000) 9.664 16.246 ( 4.761 8.640 -0.000) 9.865 16.247 ( -13.800 36.247 -0.000) 38.785 21.918 ( 18.856 -46.862 0.000) 50.513 ======================= Grid point 494 (133/140) ======================= q-point: ( 0.35 0.65 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( -4.528 4.528 -0.000) 6.404 2.820 ( 11.404 -11.404 0.000) 16.128 3.113 ( 3.978 -3.978 0.000) 5.626 3.284 ( 12.810 -12.810 0.000) 18.117 4.582 ( -2.431 2.431 -0.000) 3.437 4.983 ( 0.100 -0.100 0.000) 0.141 5.194 ( 19.183 -19.183 0.000) 27.129 5.397 ( -8.183 8.183 -0.000) 11.573 5.976 ( -23.577 23.577 -0.000) 33.343 5.998 ( 21.260 -21.260 0.000) 30.066 7.226 ( -0.842 0.842 -0.000) 1.191 7.786 ( 10.994 -10.994 0.000) 15.548 7.947 ( 45.175 -45.175 0.000) 63.887 8.206 ( 33.186 -33.186 0.000) 46.932 10.083 ( 18.863 -18.863 0.000) 26.677 10.129 ( 50.840 -50.840 0.000) 71.899 13.405 ( -5.721 5.721 -0.000) 8.091 15.059 ( -11.177 11.177 -0.000) 15.807 16.401 ( -1.841 1.841 -0.000) 2.603 16.482 ( -28.587 28.587 -0.000) 40.428 21.602 ( 42.536 -42.536 0.000) 60.154 ======================= Grid point 536 (134/140) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.857 ( 0.000 0.000 -18.777) 18.777 1.857 ( 0.000 0.000 -18.777) 18.777 3.024 ( -0.000 -0.000 8.196) 8.196 3.024 ( -0.000 -0.000 8.196) 8.196 3.915 ( 0.000 0.000 -55.158) 55.158 4.126 ( 0.000 0.000 -3.751) 3.751 4.126 ( 0.000 0.000 -3.751) 3.751 5.435 ( -0.000 -0.000 16.246) 16.246 5.760 ( 0.000 0.000 -2.037) 2.037 5.760 ( 0.000 0.000 -2.037) 2.037 6.233 ( -0.000 -0.000 24.289) 24.289 7.024 ( 0.000 0.000 -10.375) 10.375 7.024 ( 0.000 0.000 -10.375) 10.375 7.562 ( -0.000 -0.000 13.266) 13.266 7.562 ( -0.000 -0.000 13.266) 13.266 8.936 ( -0.000 -0.000 0.733) 0.733 13.701 ( -0.000 -0.000 5.804) 5.804 16.513 ( 0.000 0.000 -0.120) 0.120 16.513 ( 0.000 0.000 -0.120) 0.120 17.634 ( 0.000 0.000 -24.330) 24.330 18.725 ( -0.000 -0.000 22.843) 22.843 ======================= Grid point 549 (135/140) ======================= q-point: (-0.62 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.370 ( -0.000 3.787 -0.000) 3.787 2.673 ( 0.000 -12.745 0.000) 12.745 2.950 ( 0.000 -0.979 0.000) 0.979 3.409 ( 0.000 -17.867 0.000) 17.867 4.696 ( 0.000 -8.020 0.000) 8.020 4.799 ( -0.000 22.573 -0.000) 22.573 4.952 ( 0.000 -8.343 0.000) 8.343 4.997 ( -0.000 7.959 -0.000) 7.959 5.809 ( -0.000 0.303 -0.000) 0.303 6.664 ( 0.000 -45.909 0.000) 45.909 6.794 ( 0.000 -0.467 0.000) 0.467 7.604 ( 0.000 -7.871 0.000) 7.871 7.930 ( 0.000 -19.849 0.000) 19.849 8.448 ( 0.000 -36.496 0.000) 36.496 10.123 ( 0.000 -25.587 0.000) 25.587 10.964 ( 0.000 -87.362 0.000) 87.362 13.376 ( -0.000 8.559 -0.000) 8.559 15.210 ( -0.000 5.116 -0.000) 5.116 16.187 ( -0.000 9.737 -0.000) 9.737 16.388 ( -0.000 37.898 -0.000) 37.898 21.723 ( 0.000 -51.358 0.000) 51.358 ======================= Grid point 551 (136/140) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.416 ( -8.485 9.001 -0.000) 12.370 2.574 ( 12.829 -12.244 0.000) 17.734 3.013 ( 5.760 -1.179 0.000) 5.880 3.057 ( 8.802 -22.310 0.000) 23.984 4.640 ( 2.103 -1.468 0.000) 2.565 4.800 ( 11.042 -10.898 0.000) 15.514 4.949 ( 2.481 -2.478 0.000) 3.506 5.446 ( -0.277 24.696 -0.000) 24.698 5.738 ( 6.432 -42.161 0.000) 42.649 6.534 ( -26.366 9.584 -0.000) 28.054 6.564 ( 63.177 -1.506 0.000) 63.195 7.367 ( -8.673 -9.870 0.000) 13.139 7.579 ( 9.433 -8.926 0.000) 12.987 7.977 ( 10.087 -47.803 0.000) 48.855 9.321 ( 28.970 -86.207 0.000) 90.944 9.756 ( 13.084 -22.795 0.000) 26.284 13.491 ( -2.941 5.894 -0.000) 6.587 15.318 ( -13.095 17.019 -0.000) 21.474 16.396 ( 2.127 6.180 -0.000) 6.536 16.954 ( -17.654 33.917 -0.000) 38.236 20.843 ( 30.457 -59.299 0.000) 66.663 ======================= Grid point 609 (137/140) ======================= q-point: (-0.58 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( 0.000 -13.274 0.000) 13.274 2.527 ( -0.000 11.679 -0.000) 11.679 2.935 ( 0.000 -0.555 0.000) 0.555 2.968 ( 0.000 -26.613 0.000) 26.613 4.493 ( 0.000 -11.884 0.000) 11.884 4.845 ( 0.000 -2.036 0.000) 2.036 4.919 ( 0.000 -3.150 0.000) 3.150 5.448 ( -0.000 26.972 -0.000) 26.972 5.700 ( 0.000 -49.728 0.000) 49.728 5.808 ( 0.000 -0.489 0.000) 0.489 6.839 ( -0.000 6.789 -0.000) 6.789 7.461 ( 0.000 -6.331 0.000) 6.331 7.542 ( 0.000 -19.260 0.000) 19.260 7.792 ( 0.000 -28.161 0.000) 28.161 9.031 ( 0.000 -104.950 0.000) 104.950 9.616 ( 0.000 -25.026 0.000) 25.026 13.520 ( -0.000 5.953 -0.000) 5.953 15.474 ( -0.000 21.472 -0.000) 21.472 16.359 ( -0.000 7.426 -0.000) 7.426 17.136 ( -0.000 36.412 -0.000) 36.412 20.521 ( 0.000 -67.965 0.000) 67.965 ======================= Grid point 611 (138/140) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( 11.687 -11.687 0.000) 16.527 2.603 ( 20.261 -20.261 0.000) 28.653 2.633 ( -11.463 11.463 -0.000) 16.211 2.977 ( 2.572 -2.572 0.000) 3.637 4.488 ( 14.753 -14.753 0.000) 20.863 4.726 ( -3.342 3.342 -0.000) 4.727 4.866 ( 4.833 -4.833 0.000) 6.834 5.039 ( 23.989 -23.989 0.000) 33.925 5.767 ( -7.999 7.999 -0.000) 11.312 6.386 ( 29.112 -29.112 0.000) 41.171 6.857 ( -19.586 19.586 -0.000) 27.698 7.000 ( 34.582 -34.582 0.000) 48.906 7.254 ( 0.884 -0.884 0.000) 1.251 7.428 ( 5.912 -5.912 0.000) 8.361 7.955 ( 45.656 -45.656 0.000) 64.567 9.348 ( 17.106 -17.106 0.000) 24.192 13.580 ( -3.031 3.031 -0.000) 4.287 15.739 ( -23.057 23.057 -0.000) 32.607 16.478 ( -1.684 1.684 -0.000) 2.382 17.530 ( -22.230 22.230 -0.000) 31.437 19.711 ( 49.482 -49.482 0.000) 69.978 ======================= Grid point 670 (139/140) ======================= q-point: (-0.54 -0.46 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 0.000 -9.978 0.000) 9.978 2.398 ( 0.000 -27.989 0.000) 27.989 2.784 ( -0.000 12.321 -0.000) 12.321 2.927 ( 0.000 -0.245 0.000) 0.245 4.266 ( 0.000 -9.582 0.000) 9.582 4.722 ( 0.000 -40.366 0.000) 40.366 4.808 ( 0.000 -6.614 0.000) 6.614 4.914 ( -0.000 2.378 -0.000) 2.378 5.792 ( 0.000 -0.910 0.000) 0.910 5.834 ( -0.000 10.961 -0.000) 10.961 6.803 ( 0.000 -79.245 0.000) 79.245 7.099 ( -0.000 17.432 -0.000) 17.432 7.361 ( 0.000 -3.537 0.000) 3.537 7.370 ( 0.000 -14.097 0.000) 14.097 7.402 ( 0.000 -24.530 0.000) 24.530 9.158 ( 0.000 -19.893 0.000) 19.893 13.610 ( -0.000 3.063 -0.000) 3.063 16.038 ( -0.000 33.424 -0.000) 33.424 16.474 ( -0.000 3.991 -0.000) 3.991 17.762 ( -0.000 24.465 -0.000) 24.465 19.156 ( 0.000 -64.539 0.000) 64.539 ======================= Grid point 732 (140/140) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.86e-04 6.10e-05 6.10e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.063 ( 0.000 -0.000 0.000) 0.000 2.063 ( 0.000 -0.000 0.000) 0.000 2.925 ( 0.000 -0.000 0.000) 0.000 2.925 ( 0.000 -0.000 0.000) 0.000 4.163 ( 0.000 -0.000 0.000) 0.000 4.163 ( 0.000 0.000 0.000) 0.000 4.727 ( 0.000 -0.000 0.000) 0.000 5.069 ( 0.000 -0.000 0.000) 0.000 5.782 ( 0.000 -0.000 0.000) 0.000 5.782 ( 0.000 0.000 0.000) 0.000 5.930 ( 0.000 -0.000 0.000) 0.000 7.232 ( 0.000 -0.000 0.000) 0.000 7.232 ( 0.000 -0.000 0.000) 0.000 7.325 ( 0.000 -0.000 0.000) 0.000 7.325 ( 0.000 -0.000 0.000) 0.000 8.928 ( 0.000 -0.000 0.000) 0.000 13.640 ( 0.000 -0.000 0.000) 0.000 16.514 ( 0.000 0.000 0.000) 0.000 16.514 ( 0.000 0.000 0.000) 0.000 18.019 ( 0.000 -0.000 0.000) 0.000 18.355 ( 0.000 -0.000 0.000) 0.000 =================== 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 3/28392 10.0 4856.580 4856.580 6040.094 -0.000 -0.000 -0.000 3/28392 20.0 668.802 668.802 679.392 -0.000 -0.000 -0.000 3/28392 30.0 143.201 143.201 147.261 -0.000 -0.000 -0.000 3/28392 40.0 60.715 60.715 64.542 -0.000 -0.000 -0.000 3/28392 50.0 35.829 35.829 39.130 -0.000 -0.000 -0.000 3/28392 60.0 25.155 25.155 27.592 -0.000 -0.000 -0.000 3/28392 70.0 19.623 19.623 21.147 -0.000 -0.000 -0.000 3/28392 80.0 16.384 16.384 17.084 -0.000 -0.000 -0.000 3/28392 90.0 14.297 14.297 14.312 -0.000 -0.000 -0.000 3/28392 100.0 12.840 12.840 12.309 -0.000 -0.000 -0.000 3/28392 110.0 11.751 11.751 10.799 -0.000 -0.000 -0.000 3/28392 120.0 10.891 10.891 9.623 -0.000 -0.000 -0.000 3/28392 130.0 10.182 10.182 8.682 -0.000 -0.000 -0.000 3/28392 140.0 9.579 9.579 7.913 -0.000 -0.000 -0.000 3/28392 150.0 9.055 9.055 7.272 -0.000 -0.000 -0.000 3/28392 160.0 8.592 8.592 6.731 -0.000 -0.000 -0.000 3/28392 170.0 8.177 8.177 6.267 -0.000 -0.000 -0.000 3/28392 180.0 7.802 7.802 5.866 -0.000 -0.000 -0.000 3/28392 190.0 7.461 7.461 5.514 -0.000 -0.000 -0.000 3/28392 200.0 7.149 7.149 5.204 -0.000 -0.000 -0.000 3/28392 210.0 6.862 6.862 4.929 -0.000 -0.000 -0.000 3/28392 220.0 6.597 6.597 4.682 -0.000 -0.000 -0.000 3/28392 230.0 6.351 6.351 4.460 -0.000 -0.000 -0.000 3/28392 240.0 6.123 6.123 4.259 -0.000 -0.000 -0.000 3/28392 250.0 5.910 5.910 4.076 -0.000 -0.000 -0.000 3/28392 260.0 5.712 5.712 3.908 -0.000 -0.000 -0.000 3/28392 270.0 5.526 5.526 3.754 -0.000 -0.000 -0.000 3/28392 280.0 5.351 5.351 3.613 -0.000 -0.000 -0.000 3/28392 290.0 5.187 5.187 3.482 -0.000 -0.000 -0.000 3/28392 300.0 5.033 5.033 3.360 -0.000 -0.000 -0.000 3/28392 310.0 4.887 4.887 3.247 -0.000 -0.000 -0.000 3/28392 320.0 4.749 4.749 3.141 -0.000 -0.000 -0.000 3/28392 330.0 4.619 4.619 3.042 -0.000 -0.000 -0.000 3/28392 340.0 4.495 4.495 2.950 -0.000 -0.000 -0.000 3/28392 350.0 4.378 4.378 2.863 -0.000 -0.000 -0.000 3/28392 360.0 4.266 4.266 2.781 -0.000 -0.000 -0.000 3/28392 370.0 4.160 4.160 2.704 -0.000 -0.000 -0.000 3/28392 380.0 4.059 4.059 2.631 -0.000 -0.000 -0.000 3/28392 390.0 3.963 3.963 2.562 -0.000 -0.000 -0.000 3/28392 400.0 3.871 3.871 2.496 -0.000 -0.000 -0.000 3/28392 410.0 3.783 3.783 2.434 -0.000 -0.000 -0.000 3/28392 420.0 3.699 3.699 2.375 -0.000 -0.000 -0.000 3/28392 430.0 3.619 3.619 2.319 -0.000 -0.000 -0.000 3/28392 440.0 3.542 3.542 2.265 -0.000 -0.000 -0.000 3/28392 450.0 3.468 3.468 2.214 -0.000 -0.000 -0.000 3/28392 460.0 3.397 3.397 2.165 -0.000 -0.000 -0.000 3/28392 470.0 3.329 3.329 2.119 -0.000 -0.000 -0.000 3/28392 480.0 3.263 3.263 2.074 -0.000 -0.000 -0.000 3/28392 490.0 3.200 3.200 2.031 -0.000 -0.000 -0.000 3/28392 500.0 3.139 3.139 1.990 -0.000 -0.000 -0.000 3/28392 510.0 3.081 3.081 1.951 -0.000 -0.000 -0.000 3/28392 520.0 3.024 3.024 1.913 -0.000 -0.000 -0.000 3/28392 530.0 2.970 2.970 1.876 -0.000 -0.000 -0.000 3/28392 540.0 2.917 2.917 1.841 -0.000 -0.000 -0.000 3/28392 550.0 2.867 2.867 1.807 -0.000 -0.000 -0.000 3/28392 560.0 2.818 2.818 1.775 -0.000 -0.000 -0.000 3/28392 570.0 2.770 2.770 1.744 -0.000 -0.000 -0.000 3/28392 580.0 2.724 2.724 1.713 -0.000 -0.000 -0.000 3/28392 590.0 2.680 2.680 1.684 -0.000 -0.000 -0.000 3/28392 600.0 2.637 2.637 1.656 -0.000 -0.000 -0.000 3/28392 610.0 2.595 2.595 1.628 -0.000 -0.000 -0.000 3/28392 620.0 2.555 2.555 1.602 -0.000 -0.000 -0.000 3/28392 630.0 2.516 2.516 1.576 -0.000 -0.000 -0.000 3/28392 640.0 2.478 2.478 1.552 -0.000 -0.000 -0.000 3/28392 650.0 2.441 2.441 1.528 -0.000 -0.000 -0.000 3/28392 660.0 2.405 2.405 1.504 -0.000 -0.000 -0.000 3/28392 670.0 2.371 2.371 1.482 -0.000 -0.000 -0.000 3/28392 680.0 2.337 2.337 1.460 -0.000 -0.000 -0.000 3/28392 690.0 2.304 2.304 1.439 -0.000 -0.000 -0.000 3/28392 700.0 2.272 2.272 1.418 -0.000 -0.000 -0.000 3/28392 710.0 2.241 2.241 1.398 -0.000 -0.000 -0.000 3/28392 720.0 2.211 2.211 1.378 -0.000 -0.000 -0.000 3/28392 730.0 2.181 2.181 1.360 -0.000 -0.000 -0.000 3/28392 740.0 2.152 2.152 1.341 -0.000 -0.000 -0.000 3/28392 750.0 2.125 2.125 1.323 -0.000 -0.000 -0.000 3/28392 760.0 2.097 2.097 1.306 -0.000 -0.000 -0.000 3/28392 770.0 2.071 2.071 1.289 -0.000 -0.000 -0.000 3/28392 780.0 2.045 2.045 1.272 -0.000 -0.000 -0.000 3/28392 790.0 2.020 2.020 1.256 -0.000 -0.000 -0.000 3/28392 800.0 1.995 1.995 1.240 -0.000 -0.000 -0.000 3/28392 810.0 1.971 1.971 1.225 -0.000 -0.000 -0.000 3/28392 820.0 1.947 1.947 1.210 -0.000 -0.000 -0.000 3/28392 830.0 1.924 1.924 1.195 -0.000 -0.000 -0.000 3/28392 840.0 1.902 1.902 1.181 -0.000 -0.000 -0.000 3/28392 850.0 1.880 1.880 1.167 -0.000 -0.000 -0.000 3/28392 860.0 1.859 1.859 1.153 -0.000 -0.000 -0.000 3/28392 870.0 1.838 1.838 1.140 -0.000 -0.000 -0.000 3/28392 880.0 1.817 1.817 1.127 -0.000 -0.000 -0.000 3/28392 890.0 1.797 1.797 1.115 -0.000 -0.000 -0.000 3/28392 900.0 1.778 1.778 1.102 -0.000 -0.000 -0.000 3/28392 910.0 1.758 1.758 1.090 -0.000 -0.000 -0.000 3/28392 920.0 1.740 1.740 1.078 -0.000 -0.000 -0.000 3/28392 930.0 1.721 1.721 1.066 -0.000 -0.000 -0.000 3/28392 940.0 1.703 1.703 1.055 -0.000 -0.000 -0.000 3/28392 950.0 1.686 1.686 1.044 -0.000 -0.000 -0.000 3/28392 960.0 1.668 1.668 1.033 -0.000 -0.000 -0.000 3/28392 970.0 1.651 1.651 1.022 -0.000 -0.000 -0.000 3/28392 980.0 1.635 1.635 1.012 -0.000 -0.000 -0.000 3/28392 990.0 1.619 1.619 1.002 -0.000 -0.000 -0.000 3/28392 1000.0 1.603 1.603 0.992 -0.000 -0.000 -0.000 3/28392 Thermal conductivity related properties were written into "kappa-m113104.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:55:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|