----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:17:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.769903310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.769903310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.333422799999999 Atomic positions (fractional): *1 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 2 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 3 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 4 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 *5 H 0.50000000000000 0.50000000000000 0.30230779130733 1.008 6 H 0.00000000000000 0.00000000000000 0.80230779130733 1.008 7 H 0.50000000000000 0.50000000000000 0.69769220869267 1.008 8 H 0.00000000000000 0.00000000000000 0.19769220869267 1.008 *9 H 0.29792223880528 0.70207776119472 0.50000000000000 1.008 10 H 0.70207776119472 0.29792223880528 0.50000000000000 1.008 11 H 0.20207776119472 0.20207776119472 0.00000000000000 1.008 12 H 0.79792223880528 0.79792223880528 0.00000000000000 1.008 *13 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 14 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.769903310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.769903310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.333422799999999 Atomic positions (fractional): *1 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 1 2 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 2 3 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 3 4 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 4 *5 H 0.50000000000000 0.50000000000000 0.30230779130733 1.008 > 5 6 H 0.00000000000000 0.00000000000000 0.80230779130733 1.008 > 6 7 H 0.50000000000000 0.50000000000000 0.69769220869267 1.008 > 7 8 H 0.00000000000000 0.00000000000000 0.19769220869267 1.008 > 8 *9 H 0.29792223880528 0.70207776119472 0.50000000000000 1.008 > 9 10 H 0.70207776119472 0.29792223880528 0.50000000000000 1.008 > 10 11 H 0.20207776119472 0.20207776119472 0.00000000000000 1.008 > 11 12 H 0.79792223880528 0.79792223880528 0.00000000000000 1.008 > 12 *13 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 13 14 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.539806620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.539806620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.666845599999998 Atomic positions (fractional): *1 Rb 0.00000000000000 0.25000000000000 0.12500000000000 85.468 > 1 2 Rb 0.50000000000000 0.25000000000000 0.12500000000000 85.468 > 1 3 Rb 0.00000000000000 0.75000000000000 0.12500000000000 85.468 > 1 4 Rb 0.50000000000000 0.75000000000000 0.12500000000000 85.468 > 1 5 Rb 0.00000000000000 0.25000000000000 0.62500000000000 85.468 > 1 6 Rb 0.50000000000000 0.25000000000000 0.62500000000000 85.468 > 1 7 Rb 0.00000000000000 0.75000000000000 0.62500000000000 85.468 > 1 8 Rb 0.50000000000000 0.75000000000000 0.62500000000000 85.468 > 1 9 Rb 0.25000000000000 0.00000000000000 0.37500000000000 85.468 > 2 10 Rb 0.75000000000000 0.00000000000000 0.37500000000000 85.468 > 2 11 Rb 0.25000000000000 0.50000000000000 0.37500000000000 85.468 > 2 12 Rb 0.75000000000000 0.50000000000000 0.37500000000000 85.468 > 2 13 Rb 0.25000000000000 0.00000000000000 0.87500000000000 85.468 > 2 14 Rb 0.75000000000000 0.00000000000000 0.87500000000000 85.468 > 2 15 Rb 0.25000000000000 0.50000000000000 0.87500000000000 85.468 > 2 16 Rb 0.75000000000000 0.50000000000000 0.87500000000000 85.468 > 2 17 Rb 0.00000000000000 0.25000000000000 0.37500000000000 85.468 > 3 18 Rb 0.50000000000000 0.25000000000000 0.37500000000000 85.468 > 3 19 Rb 0.00000000000000 0.75000000000000 0.37500000000000 85.468 > 3 20 Rb 0.50000000000000 0.75000000000000 0.37500000000000 85.468 > 3 21 Rb 0.00000000000000 0.25000000000000 0.87500000000000 85.468 > 3 22 Rb 0.50000000000000 0.25000000000000 0.87500000000000 85.468 > 3 23 Rb 0.00000000000000 0.75000000000000 0.87500000000000 85.468 > 3 24 Rb 0.50000000000000 0.75000000000000 0.87500000000000 85.468 > 3 25 Rb 0.25000000000000 0.00000000000000 0.12500000000000 85.468 > 4 26 Rb 0.75000000000000 0.00000000000000 0.12500000000000 85.468 > 4 27 Rb 0.25000000000000 0.50000000000000 0.12500000000000 85.468 > 4 28 Rb 0.75000000000000 0.50000000000000 0.12500000000000 85.468 > 4 29 Rb 0.25000000000000 0.00000000000000 0.62500000000000 85.468 > 4 30 Rb 0.75000000000000 0.00000000000000 0.62500000000000 85.468 > 4 31 Rb 0.25000000000000 0.50000000000000 0.62500000000000 85.468 > 4 32 Rb 0.75000000000000 0.50000000000000 0.62500000000000 85.468 > 4 *33 H 0.25000000000000 0.25000000000000 0.15115389565367 1.008 > 5 34 H 0.75000000000000 0.25000000000000 0.15115389565367 1.008 > 5 35 H 0.25000000000000 0.75000000000000 0.15115389565367 1.008 > 5 36 H 0.75000000000000 0.75000000000000 0.15115389565367 1.008 > 5 37 H 0.25000000000000 0.25000000000000 0.65115389565367 1.008 > 5 38 H 0.75000000000000 0.25000000000000 0.65115389565367 1.008 > 5 39 H 0.25000000000000 0.75000000000000 0.65115389565367 1.008 > 5 40 H 0.75000000000000 0.75000000000000 0.65115389565367 1.008 > 5 41 H 0.00000000000000 0.00000000000000 0.40115389565367 1.008 > 6 42 H 0.50000000000000 0.00000000000000 0.40115389565367 1.008 > 6 43 H 0.00000000000000 0.50000000000000 0.40115389565367 1.008 > 6 44 H 0.50000000000000 0.50000000000000 0.40115389565367 1.008 > 6 45 H 0.00000000000000 0.00000000000000 0.90115389565367 1.008 > 6 46 H 0.50000000000000 0.00000000000000 0.90115389565367 1.008 > 6 47 H 0.00000000000000 0.50000000000000 0.90115389565367 1.008 > 6 48 H 0.50000000000000 0.50000000000000 0.90115389565367 1.008 > 6 49 H 0.25000000000000 0.25000000000000 0.34884610434633 1.008 > 7 50 H 0.75000000000000 0.25000000000000 0.34884610434633 1.008 > 7 51 H 0.25000000000000 0.75000000000000 0.34884610434633 1.008 > 7 52 H 0.75000000000000 0.75000000000000 0.34884610434633 1.008 > 7 53 H 0.25000000000000 0.25000000000000 0.84884610434633 1.008 > 7 54 H 0.75000000000000 0.25000000000000 0.84884610434633 1.008 > 7 55 H 0.25000000000000 0.75000000000000 0.84884610434633 1.008 > 7 56 H 0.75000000000000 0.75000000000000 0.84884610434633 1.008 > 7 57 H 0.00000000000000 0.00000000000000 0.09884610434633 1.008 > 8 58 H 0.50000000000000 0.00000000000000 0.09884610434633 1.008 > 8 59 H 0.00000000000000 0.50000000000000 0.09884610434633 1.008 > 8 60 H 0.50000000000000 0.50000000000000 0.09884610434633 1.008 > 8 61 H 0.00000000000000 0.00000000000000 0.59884610434633 1.008 > 8 62 H 0.50000000000000 0.00000000000000 0.59884610434633 1.008 > 8 63 H 0.00000000000000 0.50000000000000 0.59884610434633 1.008 > 8 64 H 0.50000000000000 0.50000000000000 0.59884610434633 1.008 > 8 *65 H 0.14896111940264 0.35103888059736 0.25000000000000 1.008 > 9 66 H 0.64896111940264 0.35103888059736 0.25000000000000 1.008 > 9 67 H 0.14896111940264 0.85103888059736 0.25000000000000 1.008 > 9 68 H 0.64896111940264 0.85103888059736 0.25000000000000 1.008 > 9 69 H 0.14896111940264 0.35103888059736 0.75000000000000 1.008 > 9 70 H 0.64896111940264 0.35103888059736 0.75000000000000 1.008 > 9 71 H 0.14896111940264 0.85103888059736 0.75000000000000 1.008 > 9 72 H 0.64896111940264 0.85103888059736 0.75000000000000 1.008 > 9 73 H 0.35103888059736 0.14896111940264 0.25000000000000 1.008 > 10 74 H 0.85103888059736 0.14896111940264 0.25000000000000 1.008 > 10 75 H 0.35103888059736 0.64896111940264 0.25000000000000 1.008 > 10 76 H 0.85103888059736 0.64896111940264 0.25000000000000 1.008 > 10 77 H 0.35103888059736 0.14896111940264 0.75000000000000 1.008 > 10 78 H 0.85103888059736 0.14896111940264 0.75000000000000 1.008 > 10 79 H 0.35103888059736 0.64896111940264 0.75000000000000 1.008 > 10 80 H 0.85103888059736 0.64896111940264 0.75000000000000 1.008 > 10 81 H 0.10103888059736 0.10103888059736 0.00000000000000 1.008 > 11 82 H 0.60103888059736 0.10103888059736 0.00000000000000 1.008 > 11 83 H 0.10103888059736 0.60103888059736 0.00000000000000 1.008 > 11 84 H 0.60103888059736 0.60103888059736 0.00000000000000 1.008 > 11 85 H 0.10103888059736 0.10103888059736 0.50000000000000 1.008 > 11 86 H 0.60103888059736 0.10103888059736 0.50000000000000 1.008 > 11 87 H 0.10103888059736 0.60103888059736 0.50000000000000 1.008 > 11 88 H 0.60103888059736 0.60103888059736 0.50000000000000 1.008 > 11 89 H 0.39896111940264 0.39896111940264 0.00000000000000 1.008 > 12 90 H 0.89896111940264 0.39896111940264 0.00000000000000 1.008 > 12 91 H 0.39896111940264 0.89896111940264 0.00000000000000 1.008 > 12 92 H 0.89896111940264 0.89896111940264 0.00000000000000 1.008 > 12 93 H 0.39896111940264 0.39896111940264 0.50000000000000 1.008 > 12 94 H 0.89896111940264 0.39896111940264 0.50000000000000 1.008 > 12 95 H 0.39896111940264 0.89896111940264 0.50000000000000 1.008 > 12 96 H 0.89896111940264 0.89896111940264 0.50000000000000 1.008 > 12 *97 Pd 0.25000000000000 0.25000000000000 0.25000000000000 106.420 > 13 98 Pd 0.75000000000000 0.25000000000000 0.25000000000000 106.420 > 13 99 Pd 0.25000000000000 0.75000000000000 0.25000000000000 106.420 > 13 100 Pd 0.75000000000000 0.75000000000000 0.25000000000000 106.420 > 13 101 Pd 0.25000000000000 0.25000000000000 0.75000000000000 106.420 > 13 102 Pd 0.75000000000000 0.25000000000000 0.75000000000000 106.420 > 13 103 Pd 0.25000000000000 0.75000000000000 0.75000000000000 106.420 > 13 104 Pd 0.75000000000000 0.75000000000000 0.75000000000000 106.420 > 13 105 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 14 106 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 14 107 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 14 108 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 14 109 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 14 110 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 14 111 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 14 112 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9397598 0.0000000 0.0000000 0.0000000 2.9397598 0.0000000 0.0000000 0.0000000 3.0497463 -------------------------- Born effective charges -------------------------- 1 Rb 1.0954028 0.0211339 0.0000000 -0.0211339 1.0954028 0.0000000 0.0000000 0.0000000 1.0425317 2 Rb 1.0954028 -0.0211339 0.0000000 0.0211339 1.0954028 0.0000000 0.0000000 0.0000000 1.0425317 3 Rb 1.0954028 0.0211339 0.0000000 -0.0211339 1.0954028 0.0000000 0.0000000 0.0000000 1.0425317 4 Rb 1.0954028 -0.0211339 0.0000000 0.0211339 1.0954028 0.0000000 0.0000000 0.0000000 1.0425317 5 H -0.1195623 -0.1324232 0.0000000 -0.1324232 -0.1195623 0.0000000 0.0000000 0.0000000 -0.9094347 6 H -0.1195623 0.1324232 0.0000000 0.1324232 -0.1195623 0.0000000 0.0000000 0.0000000 -0.9094347 7 H -0.1195623 -0.1324232 0.0000000 -0.1324232 -0.1195623 0.0000000 0.0000000 0.0000000 -0.9094347 8 H -0.1195623 0.1324232 0.0000000 0.1324232 -0.1195623 0.0000000 0.0000000 0.0000000 -0.9094347 9 H -0.5766152 0.3241330 0.0000000 0.3241330 -0.5766152 0.0000000 0.0000000 0.0000000 0.0153073 10 H -0.5766152 0.3241330 0.0000000 0.3241330 -0.5766152 0.0000000 0.0000000 0.0000000 0.0153073 11 H -0.5766152 -0.3241330 0.0000000 -0.3241330 -0.5766152 0.0000000 0.0000000 0.0000000 0.0153073 12 H -0.5766152 -0.3241330 0.0000000 -0.3241330 -0.5766152 0.0000000 0.0000000 0.0000000 0.0153073 13 Pd -0.7984506 -0.5078705 0.0000000 -0.5078705 -0.7984506 0.0000000 0.0000000 0.0000000 -0.2968084 14 Pd -0.7984506 0.5078705 0.0000000 0.5078705 -0.7984506 0.0000000 0.0000000 0.0000000 -0.2968084 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 538 Number of blocks in projector: 538 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 154 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 149 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (538, 526), data: False |-- (102, 98), data: True |-- (133, 129), data: True |-- (149, 145), data: True |-- (154, 154), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.424 Solver_block: 160 / 160 - Time: 0.298 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.735 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 538 Number of blocks in projector: 538 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 154 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 149 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 133 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (538, 526), data: False |-- (102, 98), data: True |-- (133, 129), data: True |-- (149, 145), data: True |-- (154, 154), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:17:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:17:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.769903310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.769903310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.333422799999999 Atomic positions (fractional): 1 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 2 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 3 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 4 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 5 H 0.50000000000000 0.50000000000000 0.30230779130733 1.008 6 H 0.00000000000000 0.00000000000000 0.80230779130733 1.008 7 H 0.50000000000000 0.50000000000000 0.69769220869267 1.008 8 H 0.00000000000000 0.00000000000000 0.19769220869267 1.008 9 H 0.29792223880528 0.70207776119472 0.50000000000000 1.008 10 H 0.70207776119472 0.29792223880528 0.50000000000000 1.008 11 H 0.20207776119472 0.20207776119472 0.00000000000000 1.008 12 H 0.79792223880528 0.79792223880528 0.00000000000000 1.008 13 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 14 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.539806620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.539806620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.666845599999998 Atomic positions (fractional): 1 Rb 0.00000000000000 0.25000000000000 0.12500000000000 85.468 > 1 2 Rb 0.50000000000000 0.25000000000000 0.12500000000000 85.468 > 1 3 Rb 0.00000000000000 0.75000000000000 0.12500000000000 85.468 > 1 4 Rb 0.50000000000000 0.75000000000000 0.12500000000000 85.468 > 1 5 Rb 0.00000000000000 0.25000000000000 0.62500000000000 85.468 > 1 6 Rb 0.50000000000000 0.25000000000000 0.62500000000000 85.468 > 1 7 Rb 0.00000000000000 0.75000000000000 0.62500000000000 85.468 > 1 8 Rb 0.50000000000000 0.75000000000000 0.62500000000000 85.468 > 1 9 Rb 0.25000000000000 0.00000000000000 0.37500000000000 85.468 > 9 10 Rb 0.75000000000000 0.00000000000000 0.37500000000000 85.468 > 9 11 Rb 0.25000000000000 0.50000000000000 0.37500000000000 85.468 > 9 12 Rb 0.75000000000000 0.50000000000000 0.37500000000000 85.468 > 9 13 Rb 0.25000000000000 0.00000000000000 0.87500000000000 85.468 > 9 14 Rb 0.75000000000000 0.00000000000000 0.87500000000000 85.468 > 9 15 Rb 0.25000000000000 0.50000000000000 0.87500000000000 85.468 > 9 16 Rb 0.75000000000000 0.50000000000000 0.87500000000000 85.468 > 9 17 Rb 0.00000000000000 0.25000000000000 0.37500000000000 85.468 > 17 18 Rb 0.50000000000000 0.25000000000000 0.37500000000000 85.468 > 17 19 Rb 0.00000000000000 0.75000000000000 0.37500000000000 85.468 > 17 20 Rb 0.50000000000000 0.75000000000000 0.37500000000000 85.468 > 17 21 Rb 0.00000000000000 0.25000000000000 0.87500000000000 85.468 > 17 22 Rb 0.50000000000000 0.25000000000000 0.87500000000000 85.468 > 17 23 Rb 0.00000000000000 0.75000000000000 0.87500000000000 85.468 > 17 24 Rb 0.50000000000000 0.75000000000000 0.87500000000000 85.468 > 17 25 Rb 0.25000000000000 0.00000000000000 0.12500000000000 85.468 > 25 26 Rb 0.75000000000000 0.00000000000000 0.12500000000000 85.468 > 25 27 Rb 0.25000000000000 0.50000000000000 0.12500000000000 85.468 > 25 28 Rb 0.75000000000000 0.50000000000000 0.12500000000000 85.468 > 25 29 Rb 0.25000000000000 0.00000000000000 0.62500000000000 85.468 > 25 30 Rb 0.75000000000000 0.00000000000000 0.62500000000000 85.468 > 25 31 Rb 0.25000000000000 0.50000000000000 0.62500000000000 85.468 > 25 32 Rb 0.75000000000000 0.50000000000000 0.62500000000000 85.468 > 25 33 H 0.25000000000000 0.25000000000000 0.15115389565367 1.008 > 33 34 H 0.75000000000000 0.25000000000000 0.15115389565367 1.008 > 33 35 H 0.25000000000000 0.75000000000000 0.15115389565367 1.008 > 33 36 H 0.75000000000000 0.75000000000000 0.15115389565367 1.008 > 33 37 H 0.25000000000000 0.25000000000000 0.65115389565367 1.008 > 33 38 H 0.75000000000000 0.25000000000000 0.65115389565367 1.008 > 33 39 H 0.25000000000000 0.75000000000000 0.65115389565367 1.008 > 33 40 H 0.75000000000000 0.75000000000000 0.65115389565367 1.008 > 33 41 H 0.00000000000000 0.00000000000000 0.40115389565367 1.008 > 41 42 H 0.50000000000000 0.00000000000000 0.40115389565367 1.008 > 41 43 H 0.00000000000000 0.50000000000000 0.40115389565367 1.008 > 41 44 H 0.50000000000000 0.50000000000000 0.40115389565367 1.008 > 41 45 H 0.00000000000000 0.00000000000000 0.90115389565367 1.008 > 41 46 H 0.50000000000000 0.00000000000000 0.90115389565367 1.008 > 41 47 H 0.00000000000000 0.50000000000000 0.90115389565367 1.008 > 41 48 H 0.50000000000000 0.50000000000000 0.90115389565367 1.008 > 41 49 H 0.25000000000000 0.25000000000000 0.34884610434633 1.008 > 49 50 H 0.75000000000000 0.25000000000000 0.34884610434633 1.008 > 49 51 H 0.25000000000000 0.75000000000000 0.34884610434633 1.008 > 49 52 H 0.75000000000000 0.75000000000000 0.34884610434633 1.008 > 49 53 H 0.25000000000000 0.25000000000000 0.84884610434633 1.008 > 49 54 H 0.75000000000000 0.25000000000000 0.84884610434633 1.008 > 49 55 H 0.25000000000000 0.75000000000000 0.84884610434633 1.008 > 49 56 H 0.75000000000000 0.75000000000000 0.84884610434633 1.008 > 49 57 H 0.00000000000000 0.00000000000000 0.09884610434633 1.008 > 57 58 H 0.50000000000000 0.00000000000000 0.09884610434633 1.008 > 57 59 H 0.00000000000000 0.50000000000000 0.09884610434633 1.008 > 57 60 H 0.50000000000000 0.50000000000000 0.09884610434633 1.008 > 57 61 H 0.00000000000000 0.00000000000000 0.59884610434633 1.008 > 57 62 H 0.50000000000000 0.00000000000000 0.59884610434633 1.008 > 57 63 H 0.00000000000000 0.50000000000000 0.59884610434633 1.008 > 57 64 H 0.50000000000000 0.50000000000000 0.59884610434633 1.008 > 57 65 H 0.14896111940264 0.35103888059736 0.25000000000000 1.008 > 65 66 H 0.64896111940264 0.35103888059736 0.25000000000000 1.008 > 65 67 H 0.14896111940264 0.85103888059736 0.25000000000000 1.008 > 65 68 H 0.64896111940264 0.85103888059736 0.25000000000000 1.008 > 65 69 H 0.14896111940264 0.35103888059736 0.75000000000000 1.008 > 65 70 H 0.64896111940264 0.35103888059736 0.75000000000000 1.008 > 65 71 H 0.14896111940264 0.85103888059736 0.75000000000000 1.008 > 65 72 H 0.64896111940264 0.85103888059736 0.75000000000000 1.008 > 65 73 H 0.35103888059736 0.14896111940264 0.25000000000000 1.008 > 73 74 H 0.85103888059736 0.14896111940264 0.25000000000000 1.008 > 73 75 H 0.35103888059736 0.64896111940264 0.25000000000000 1.008 > 73 76 H 0.85103888059736 0.64896111940264 0.25000000000000 1.008 > 73 77 H 0.35103888059736 0.14896111940264 0.75000000000000 1.008 > 73 78 H 0.85103888059736 0.14896111940264 0.75000000000000 1.008 > 73 79 H 0.35103888059736 0.64896111940264 0.75000000000000 1.008 > 73 80 H 0.85103888059736 0.64896111940264 0.75000000000000 1.008 > 73 81 H 0.10103888059736 0.10103888059736 0.00000000000000 1.008 > 81 82 H 0.60103888059736 0.10103888059736 0.00000000000000 1.008 > 81 83 H 0.10103888059736 0.60103888059736 0.00000000000000 1.008 > 81 84 H 0.60103888059736 0.60103888059736 0.00000000000000 1.008 > 81 85 H 0.10103888059736 0.10103888059736 0.50000000000000 1.008 > 81 86 H 0.60103888059736 0.10103888059736 0.50000000000000 1.008 > 81 87 H 0.10103888059736 0.60103888059736 0.50000000000000 1.008 > 81 88 H 0.60103888059736 0.60103888059736 0.50000000000000 1.008 > 81 89 H 0.39896111940264 0.39896111940264 0.00000000000000 1.008 > 89 90 H 0.89896111940264 0.39896111940264 0.00000000000000 1.008 > 89 91 H 0.39896111940264 0.89896111940264 0.00000000000000 1.008 > 89 92 H 0.89896111940264 0.89896111940264 0.00000000000000 1.008 > 89 93 H 0.39896111940264 0.39896111940264 0.50000000000000 1.008 > 89 94 H 0.89896111940264 0.39896111940264 0.50000000000000 1.008 > 89 95 H 0.39896111940264 0.89896111940264 0.50000000000000 1.008 > 89 96 H 0.89896111940264 0.89896111940264 0.50000000000000 1.008 > 89 97 Pd 0.25000000000000 0.25000000000000 0.25000000000000 106.420 > 97 98 Pd 0.75000000000000 0.25000000000000 0.25000000000000 106.420 > 97 99 Pd 0.25000000000000 0.75000000000000 0.25000000000000 106.420 > 97 100 Pd 0.75000000000000 0.75000000000000 0.25000000000000 106.420 > 97 101 Pd 0.25000000000000 0.25000000000000 0.75000000000000 106.420 > 97 102 Pd 0.75000000000000 0.25000000000000 0.75000000000000 106.420 > 97 103 Pd 0.25000000000000 0.75000000000000 0.75000000000000 106.420 > 97 104 Pd 0.75000000000000 0.75000000000000 0.75000000000000 106.420 > 97 105 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 105 106 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 105 107 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 105 108 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 105 109 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 105 110 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 105 111 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 105 112 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9397598 0.0000000 0.0000000 0.0000000 2.9397598 0.0000000 0.0000000 0.0000000 3.0497463 -------------------------- Born effective charges -------------------------- 1 Rb 1.0954028 0.0211339 0.0000000 -0.0211339 1.0954028 0.0000000 0.0000000 0.0000000 1.0425317 2 Rb 1.0954028 -0.0211339 0.0000000 0.0211339 1.0954028 0.0000000 0.0000000 0.0000000 1.0425317 3 Rb 1.0954028 0.0211339 0.0000000 -0.0211339 1.0954028 0.0000000 0.0000000 0.0000000 1.0425317 4 Rb 1.0954028 -0.0211339 0.0000000 0.0211339 1.0954028 0.0000000 0.0000000 0.0000000 1.0425317 5 H -0.1195623 -0.1324232 0.0000000 -0.1324232 -0.1195623 0.0000000 0.0000000 0.0000000 -0.9094347 6 H -0.1195623 0.1324232 0.0000000 0.1324232 -0.1195623 0.0000000 0.0000000 0.0000000 -0.9094347 7 H -0.1195623 -0.1324232 0.0000000 -0.1324232 -0.1195623 0.0000000 0.0000000 0.0000000 -0.9094347 8 H -0.1195623 0.1324232 0.0000000 0.1324232 -0.1195623 0.0000000 0.0000000 0.0000000 -0.9094347 9 H -0.5766152 0.3241330 0.0000000 0.3241330 -0.5766152 0.0000000 0.0000000 0.0000000 0.0153073 10 H -0.5766152 0.3241330 0.0000000 0.3241330 -0.5766152 0.0000000 0.0000000 0.0000000 0.0153073 11 H -0.5766152 -0.3241330 0.0000000 -0.3241330 -0.5766152 0.0000000 0.0000000 0.0000000 0.0153073 12 H -0.5766152 -0.3241330 0.0000000 -0.3241330 -0.5766152 0.0000000 0.0000000 0.0000000 0.0153073 13 Pd -0.7984506 -0.5078705 0.0000000 -0.5078705 -0.7984506 0.0000000 0.0000000 0.0000000 -0.2968084 14 Pd -0.7984506 0.5078705 0.0000000 0.5078705 -0.7984506 0.0000000 0.0000000 0.0000000 -0.2968084 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, 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: -0.00000005 (zyy) -0.00000005 (zyy) -0.00000005 (zyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:17:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:17:51]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.769903310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.769903310000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.333422799999999 Atomic positions (fractional): 1 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 2 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 3 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 4 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 5 H 0.50000000000000 0.50000000000000 0.30230779130733 1.008 6 H 0.00000000000000 0.00000000000000 0.80230779130733 1.008 7 H 0.50000000000000 0.50000000000000 0.69769220869267 1.008 8 H 0.00000000000000 0.00000000000000 0.19769220869267 1.008 9 H 0.29792223880528 0.70207776119472 0.50000000000000 1.008 10 H 0.70207776119472 0.29792223880528 0.50000000000000 1.008 11 H 0.20207776119472 0.20207776119472 0.00000000000000 1.008 12 H 0.79792223880528 0.79792223880528 0.00000000000000 1.008 13 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 14 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.539806620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.539806620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.666845599999998 Atomic positions (fractional): 1 Rb 0.00000000000000 0.25000000000000 0.12500000000000 85.468 > 1 2 Rb 0.50000000000000 0.25000000000000 0.12500000000000 85.468 > 1 3 Rb 0.00000000000000 0.75000000000000 0.12500000000000 85.468 > 1 4 Rb 0.50000000000000 0.75000000000000 0.12500000000000 85.468 > 1 5 Rb 0.00000000000000 0.25000000000000 0.62500000000000 85.468 > 1 6 Rb 0.50000000000000 0.25000000000000 0.62500000000000 85.468 > 1 7 Rb 0.00000000000000 0.75000000000000 0.62500000000000 85.468 > 1 8 Rb 0.50000000000000 0.75000000000000 0.62500000000000 85.468 > 1 9 Rb 0.25000000000000 0.00000000000000 0.37500000000000 85.468 > 9 10 Rb 0.75000000000000 0.00000000000000 0.37500000000000 85.468 > 9 11 Rb 0.25000000000000 0.50000000000000 0.37500000000000 85.468 > 9 12 Rb 0.75000000000000 0.50000000000000 0.37500000000000 85.468 > 9 13 Rb 0.25000000000000 0.00000000000000 0.87500000000000 85.468 > 9 14 Rb 0.75000000000000 0.00000000000000 0.87500000000000 85.468 > 9 15 Rb 0.25000000000000 0.50000000000000 0.87500000000000 85.468 > 9 16 Rb 0.75000000000000 0.50000000000000 0.87500000000000 85.468 > 9 17 Rb 0.00000000000000 0.25000000000000 0.37500000000000 85.468 > 17 18 Rb 0.50000000000000 0.25000000000000 0.37500000000000 85.468 > 17 19 Rb 0.00000000000000 0.75000000000000 0.37500000000000 85.468 > 17 20 Rb 0.50000000000000 0.75000000000000 0.37500000000000 85.468 > 17 21 Rb 0.00000000000000 0.25000000000000 0.87500000000000 85.468 > 17 22 Rb 0.50000000000000 0.25000000000000 0.87500000000000 85.468 > 17 23 Rb 0.00000000000000 0.75000000000000 0.87500000000000 85.468 > 17 24 Rb 0.50000000000000 0.75000000000000 0.87500000000000 85.468 > 17 25 Rb 0.25000000000000 0.00000000000000 0.12500000000000 85.468 > 25 26 Rb 0.75000000000000 0.00000000000000 0.12500000000000 85.468 > 25 27 Rb 0.25000000000000 0.50000000000000 0.12500000000000 85.468 > 25 28 Rb 0.75000000000000 0.50000000000000 0.12500000000000 85.468 > 25 29 Rb 0.25000000000000 0.00000000000000 0.62500000000000 85.468 > 25 30 Rb 0.75000000000000 0.00000000000000 0.62500000000000 85.468 > 25 31 Rb 0.25000000000000 0.50000000000000 0.62500000000000 85.468 > 25 32 Rb 0.75000000000000 0.50000000000000 0.62500000000000 85.468 > 25 33 H 0.25000000000000 0.25000000000000 0.15115389565367 1.008 > 33 34 H 0.75000000000000 0.25000000000000 0.15115389565367 1.008 > 33 35 H 0.25000000000000 0.75000000000000 0.15115389565367 1.008 > 33 36 H 0.75000000000000 0.75000000000000 0.15115389565367 1.008 > 33 37 H 0.25000000000000 0.25000000000000 0.65115389565367 1.008 > 33 38 H 0.75000000000000 0.25000000000000 0.65115389565367 1.008 > 33 39 H 0.25000000000000 0.75000000000000 0.65115389565367 1.008 > 33 40 H 0.75000000000000 0.75000000000000 0.65115389565367 1.008 > 33 41 H 0.00000000000000 0.00000000000000 0.40115389565367 1.008 > 41 42 H 0.50000000000000 0.00000000000000 0.40115389565367 1.008 > 41 43 H 0.00000000000000 0.50000000000000 0.40115389565367 1.008 > 41 44 H 0.50000000000000 0.50000000000000 0.40115389565367 1.008 > 41 45 H 0.00000000000000 0.00000000000000 0.90115389565367 1.008 > 41 46 H 0.50000000000000 0.00000000000000 0.90115389565367 1.008 > 41 47 H 0.00000000000000 0.50000000000000 0.90115389565367 1.008 > 41 48 H 0.50000000000000 0.50000000000000 0.90115389565367 1.008 > 41 49 H 0.25000000000000 0.25000000000000 0.34884610434633 1.008 > 49 50 H 0.75000000000000 0.25000000000000 0.34884610434633 1.008 > 49 51 H 0.25000000000000 0.75000000000000 0.34884610434633 1.008 > 49 52 H 0.75000000000000 0.75000000000000 0.34884610434633 1.008 > 49 53 H 0.25000000000000 0.25000000000000 0.84884610434633 1.008 > 49 54 H 0.75000000000000 0.25000000000000 0.84884610434633 1.008 > 49 55 H 0.25000000000000 0.75000000000000 0.84884610434633 1.008 > 49 56 H 0.75000000000000 0.75000000000000 0.84884610434633 1.008 > 49 57 H 0.00000000000000 0.00000000000000 0.09884610434633 1.008 > 57 58 H 0.50000000000000 0.00000000000000 0.09884610434633 1.008 > 57 59 H 0.00000000000000 0.50000000000000 0.09884610434633 1.008 > 57 60 H 0.50000000000000 0.50000000000000 0.09884610434633 1.008 > 57 61 H 0.00000000000000 0.00000000000000 0.59884610434633 1.008 > 57 62 H 0.50000000000000 0.00000000000000 0.59884610434633 1.008 > 57 63 H 0.00000000000000 0.50000000000000 0.59884610434633 1.008 > 57 64 H 0.50000000000000 0.50000000000000 0.59884610434633 1.008 > 57 65 H 0.14896111940264 0.35103888059736 0.25000000000000 1.008 > 65 66 H 0.64896111940264 0.35103888059736 0.25000000000000 1.008 > 65 67 H 0.14896111940264 0.85103888059736 0.25000000000000 1.008 > 65 68 H 0.64896111940264 0.85103888059736 0.25000000000000 1.008 > 65 69 H 0.14896111940264 0.35103888059736 0.75000000000000 1.008 > 65 70 H 0.64896111940264 0.35103888059736 0.75000000000000 1.008 > 65 71 H 0.14896111940264 0.85103888059736 0.75000000000000 1.008 > 65 72 H 0.64896111940264 0.85103888059736 0.75000000000000 1.008 > 65 73 H 0.35103888059736 0.14896111940264 0.25000000000000 1.008 > 73 74 H 0.85103888059736 0.14896111940264 0.25000000000000 1.008 > 73 75 H 0.35103888059736 0.64896111940264 0.25000000000000 1.008 > 73 76 H 0.85103888059736 0.64896111940264 0.25000000000000 1.008 > 73 77 H 0.35103888059736 0.14896111940264 0.75000000000000 1.008 > 73 78 H 0.85103888059736 0.14896111940264 0.75000000000000 1.008 > 73 79 H 0.35103888059736 0.64896111940264 0.75000000000000 1.008 > 73 80 H 0.85103888059736 0.64896111940264 0.75000000000000 1.008 > 73 81 H 0.10103888059736 0.10103888059736 0.00000000000000 1.008 > 81 82 H 0.60103888059736 0.10103888059736 0.00000000000000 1.008 > 81 83 H 0.10103888059736 0.60103888059736 0.00000000000000 1.008 > 81 84 H 0.60103888059736 0.60103888059736 0.00000000000000 1.008 > 81 85 H 0.10103888059736 0.10103888059736 0.50000000000000 1.008 > 81 86 H 0.60103888059736 0.10103888059736 0.50000000000000 1.008 > 81 87 H 0.10103888059736 0.60103888059736 0.50000000000000 1.008 > 81 88 H 0.60103888059736 0.60103888059736 0.50000000000000 1.008 > 81 89 H 0.39896111940264 0.39896111940264 0.00000000000000 1.008 > 89 90 H 0.89896111940264 0.39896111940264 0.00000000000000 1.008 > 89 91 H 0.39896111940264 0.89896111940264 0.00000000000000 1.008 > 89 92 H 0.89896111940264 0.89896111940264 0.00000000000000 1.008 > 89 93 H 0.39896111940264 0.39896111940264 0.50000000000000 1.008 > 89 94 H 0.89896111940264 0.39896111940264 0.50000000000000 1.008 > 89 95 H 0.39896111940264 0.89896111940264 0.50000000000000 1.008 > 89 96 H 0.89896111940264 0.89896111940264 0.50000000000000 1.008 > 89 97 Pd 0.25000000000000 0.25000000000000 0.25000000000000 106.420 > 97 98 Pd 0.75000000000000 0.25000000000000 0.25000000000000 106.420 > 97 99 Pd 0.25000000000000 0.75000000000000 0.25000000000000 106.420 > 97 100 Pd 0.75000000000000 0.75000000000000 0.25000000000000 106.420 > 97 101 Pd 0.25000000000000 0.25000000000000 0.75000000000000 106.420 > 97 102 Pd 0.75000000000000 0.25000000000000 0.75000000000000 106.420 > 97 103 Pd 0.25000000000000 0.75000000000000 0.75000000000000 106.420 > 97 104 Pd 0.75000000000000 0.75000000000000 0.75000000000000 106.420 > 97 105 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 105 106 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 105 107 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 105 108 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 105 109 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 105 110 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 105 111 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 105 112 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9397598 0.0000000 0.0000000 0.0000000 2.9397598 0.0000000 0.0000000 0.0000000 3.0497463 -------------------------- Born effective charges -------------------------- 1 Rb 1.0954028 0.0211339 0.0000000 -0.0211339 1.0954028 0.0000000 0.0000000 0.0000000 1.0425317 2 Rb 1.0954028 -0.0211339 0.0000000 0.0211339 1.0954028 0.0000000 0.0000000 0.0000000 1.0425317 3 Rb 1.0954028 0.0211339 0.0000000 -0.0211339 1.0954028 0.0000000 0.0000000 0.0000000 1.0425317 4 Rb 1.0954028 -0.0211339 0.0000000 0.0211339 1.0954028 0.0000000 0.0000000 0.0000000 1.0425317 5 H -0.1195623 -0.1324232 0.0000000 -0.1324232 -0.1195623 0.0000000 0.0000000 0.0000000 -0.9094347 6 H -0.1195623 0.1324232 0.0000000 0.1324232 -0.1195623 0.0000000 0.0000000 0.0000000 -0.9094347 7 H -0.1195623 -0.1324232 0.0000000 -0.1324232 -0.1195623 0.0000000 0.0000000 0.0000000 -0.9094347 8 H -0.1195623 0.1324232 0.0000000 0.1324232 -0.1195623 0.0000000 0.0000000 0.0000000 -0.9094347 9 H -0.5766152 0.3241330 0.0000000 0.3241330 -0.5766152 0.0000000 0.0000000 0.0000000 0.0153073 10 H -0.5766152 0.3241330 0.0000000 0.3241330 -0.5766152 0.0000000 0.0000000 0.0000000 0.0153073 11 H -0.5766152 -0.3241330 0.0000000 -0.3241330 -0.5766152 0.0000000 0.0000000 0.0000000 0.0153073 12 H -0.5766152 -0.3241330 0.0000000 -0.3241330 -0.5766152 0.0000000 0.0000000 0.0000000 0.0153073 13 Pd -0.7984506 -0.5078705 0.0000000 -0.5078705 -0.7984506 0.0000000 0.0000000 0.0000000 -0.2968084 14 Pd -0.7984506 0.5078705 0.0000000 0.5078705 -0.7984506 0.0000000 0.0000000 0.0000000 -0.2968084 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000005 (zyy) -0.00000005 (zyy) -0.00000005 (zyy) 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 ... [ 9 9 6 ] 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: 0.64, Number of G-points: 319, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.466 ( 0.000 0.000 0.000) 0.000 1.466 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 2.357 ( 0.000 0.000 0.000) 0.000 2.357 ( 0.000 0.000 0.000) 0.000 2.751 ( 0.000 0.000 0.000) 0.000 2.757 ( 0.000 0.000 0.000) 0.000 2.818 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 3.267 ( 0.000 0.000 0.000) 0.000 3.267 ( 0.000 0.000 0.000) 0.000 12.528 ( 0.000 0.000 0.000) 0.000 12.596 ( 0.000 0.000 0.000) 0.000 12.596 ( 0.000 0.000 0.000) 0.000 13.034 ( 0.000 0.000 0.000) 0.000 13.034 ( 0.000 0.000 0.000) 0.000 13.669 ( 0.000 0.000 0.000) 0.000 22.957 ( 0.000 0.000 0.000) 0.000 23.089 ( 0.000 0.000 0.000) 0.000 23.163 ( 0.000 0.000 0.000) 0.000 23.163 ( 0.000 0.000 0.000) 0.000 23.264 ( 0.000 0.000 0.000) 0.000 23.264 ( 0.000 0.000 0.000) 0.000 23.536 ( 0.000 0.000 0.000) 0.000 23.536 ( 0.000 0.000 0.000) 0.000 23.982 ( 0.000 0.000 0.000) 0.000 23.982 ( 0.000 0.000 0.000) 0.000 46.501 ( 0.000 0.000 0.000) 0.000 46.501 ( 0.000 0.000 0.000) 0.000 46.823 ( 0.000 0.000 0.000) 0.000 47.321 ( 0.000 0.000 0.000) 0.000 55.804 ( 0.000 0.000 0.000) 0.000 55.922 ( 0.000 0.000 0.000) 0.000 56.201 ( 0.000 0.000 0.000) 0.000 56.281 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.253 ( 13.377 0.000 0.000) 13.377 0.306 ( 15.686 0.000 0.000) 15.686 0.576 ( 29.330 0.000 0.000) 29.330 1.509 ( 4.279 0.000 0.000) 4.279 1.525 ( 4.917 0.000 0.000) 4.917 1.654 ( 1.281 0.000 0.000) 1.281 1.673 ( -3.055 0.000 0.000) 3.055 1.772 ( 8.342 0.000 0.000) 8.342 1.853 ( 2.781 0.000 0.000) 2.781 2.334 ( -2.376 0.000 0.000) 2.376 2.361 ( 0.187 0.000 0.000) 0.187 2.733 ( -1.702 0.000 0.000) 1.702 2.750 ( -0.586 0.000 0.000) 0.586 2.794 ( -2.361 0.000 0.000) 2.361 2.922 ( -1.630 0.000 0.000) 1.630 3.086 ( -0.481 0.000 0.000) 0.481 3.260 ( -0.656 0.000 0.000) 0.656 3.991 ( -4.108 0.000 0.000) 4.108 12.529 ( 0.215 0.000 0.000) 0.215 12.599 ( 0.244 0.000 0.000) 0.244 12.599 ( 0.254 0.000 0.000) 0.254 13.075 ( 4.099 0.000 0.000) 4.099 13.077 ( 4.324 0.000 0.000) 4.324 13.600 ( -6.944 0.000 0.000) 6.944 22.961 ( 0.412 0.000 0.000) 0.412 23.083 ( -0.552 0.000 0.000) 0.552 23.167 ( 0.475 0.000 0.000) 0.475 23.169 ( 0.619 0.000 0.000) 0.619 23.277 ( 1.324 0.000 0.000) 1.324 23.387 ( 0.142 0.000 0.000) 0.142 23.542 ( 0.585 0.000 0.000) 0.585 23.580 ( 0.455 0.000 0.000) 0.455 23.988 ( 0.641 0.000 0.000) 0.641 24.100 ( -0.092 0.000 0.000) 0.092 46.541 ( 4.106 0.000 0.000) 4.106 46.814 ( -0.858 0.000 0.000) 0.858 47.281 ( -4.006 0.000 0.000) 4.006 47.383 ( -2.429 0.000 0.000) 2.429 55.811 ( 0.699 0.000 0.000) 0.699 55.914 ( -0.782 0.000 0.000) 0.782 56.204 ( 0.365 0.000 0.000) 0.365 56.276 ( -0.494 0.000 0.000) 0.494 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 14.136 0.000 0.000) 14.136 0.600 ( 14.760 0.000 0.000) 14.760 1.118 ( 26.723 0.000 0.000) 26.723 1.565 ( -1.565 0.000 0.000) 1.565 1.593 ( -5.171 0.000 0.000) 5.171 1.620 ( 6.852 0.000 0.000) 6.852 1.753 ( 8.703 0.000 0.000) 8.703 1.925 ( 4.742 0.000 0.000) 4.742 1.969 ( 10.695 0.000 0.000) 10.695 2.267 ( -4.572 0.000 0.000) 4.572 2.353 ( -1.316 0.000 0.000) 1.316 2.696 ( -1.800 0.000 0.000) 1.800 2.735 ( -3.470 0.000 0.000) 3.470 2.739 ( -0.493 0.000 0.000) 0.493 2.872 ( -3.319 0.000 0.000) 3.319 3.072 ( -0.988 0.000 0.000) 0.988 3.248 ( -0.304 0.000 0.000) 0.304 3.876 ( -7.762 0.000 0.000) 7.762 12.544 ( 1.555 0.000 0.000) 1.555 12.605 ( 0.346 0.000 0.000) 0.346 12.605 ( 0.354 0.000 0.000) 0.354 13.179 ( 6.342 0.000 0.000) 6.342 13.186 ( 6.522 0.000 0.000) 6.522 13.415 ( -11.802 0.000 0.000) 11.802 22.972 ( 0.762 0.000 0.000) 0.762 23.070 ( -0.843 0.000 0.000) 0.843 23.180 ( 0.746 0.000 0.000) 0.746 23.184 ( 0.809 0.000 0.000) 0.809 23.310 ( 1.941 0.000 0.000) 1.941 23.390 ( 0.163 0.000 0.000) 0.163 23.558 ( 0.988 0.000 0.000) 0.988 23.591 ( 0.632 0.000 0.000) 0.632 24.005 ( 1.126 0.000 0.000) 1.126 24.097 ( -0.264 0.000 0.000) 0.264 46.650 ( 6.891 0.000 0.000) 6.891 46.796 ( -0.795 0.000 0.000) 0.795 47.176 ( -6.646 0.000 0.000) 6.646 47.316 ( -4.447 0.000 0.000) 4.447 55.828 ( 0.965 0.000 0.000) 0.965 55.895 ( -1.092 0.000 0.000) 1.092 56.214 ( 0.581 0.000 0.000) 0.581 56.265 ( -0.614 0.000 0.000) 0.614 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 14.580 0.000 0.000) 14.580 0.871 ( 13.318 0.000 0.000) 13.318 1.473 ( -7.276 0.000 0.000) 7.276 1.486 ( -6.533 0.000 0.000) 6.533 1.592 ( 21.943 0.000 0.000) 21.943 1.762 ( 7.640 0.000 0.000) 7.640 1.931 ( 9.014 0.000 0.000) 9.014 2.038 ( 7.225 0.000 0.000) 7.225 2.125 ( 4.100 0.000 0.000) 4.100 2.164 ( -5.937 0.000 0.000) 5.937 2.304 ( -3.757 0.000 0.000) 3.757 2.647 ( -6.868 0.000 0.000) 6.868 2.675 ( -0.191 0.000 0.000) 0.191 2.730 ( -0.510 0.000 0.000) 0.510 2.832 ( 0.962 0.000 0.000) 0.962 3.047 ( -1.724 0.000 0.000) 1.724 3.259 ( 1.776 0.000 0.000) 1.776 3.699 ( -10.272 0.000 0.000) 10.272 12.599 ( 4.460 0.000 0.000) 4.460 12.611 ( 0.292 0.000 0.000) 0.292 12.611 ( 0.288 0.000 0.000) 0.288 13.167 ( -13.414 0.000 0.000) 13.414 13.300 ( 5.670 0.000 0.000) 5.670 13.308 ( 5.576 0.000 0.000) 5.576 22.989 ( 1.002 0.000 0.000) 1.002 23.052 ( -1.006 0.000 0.000) 1.006 23.194 ( 0.693 0.000 0.000) 0.693 23.198 ( 0.620 0.000 0.000) 0.620 23.346 ( 1.722 0.000 0.000) 1.722 23.392 ( -0.019 0.000 0.000) 0.019 23.578 ( 1.064 0.000 0.000) 1.064 23.602 ( 0.400 0.000 0.000) 0.400 24.029 ( 1.330 0.000 0.000) 1.330 24.089 ( -0.552 0.000 0.000) 0.552 46.793 ( 0.628 0.000 0.000) 0.628 46.795 ( 7.945 0.000 0.000) 7.945 47.039 ( -7.162 0.000 0.000) 7.162 47.215 ( -5.921 0.000 0.000) 5.921 55.845 ( 0.752 0.000 0.000) 0.752 55.876 ( -0.824 0.000 0.000) 0.824 56.225 ( 0.598 0.000 0.000) 0.598 56.254 ( -0.503 0.000 0.000) 0.503 ======================= Grid point 4 (5/60) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 13.817 0.000 0.000) 13.817 1.111 ( 11.489 0.000 0.000) 11.489 1.312 ( -9.427 0.000 0.000) 9.427 1.315 ( -11.062 0.000 0.000) 11.062 1.907 ( 7.342 0.000 0.000) 7.342 1.938 ( 13.332 0.000 0.000) 13.332 2.042 ( -6.610 0.000 0.000) 6.610 2.088 ( 7.208 0.000 0.000) 7.208 2.110 ( -5.068 0.000 0.000) 5.068 2.212 ( -5.651 0.000 0.000) 5.651 2.217 ( 11.600 0.000 0.000) 11.600 2.458 ( -12.128 0.000 0.000) 12.128 2.688 ( 1.285 0.000 0.000) 1.285 2.714 ( -1.211 0.000 0.000) 1.211 2.911 ( 5.579 0.000 0.000) 5.579 3.000 ( -3.364 0.000 0.000) 3.364 3.332 ( 6.195 0.000 0.000) 6.195 3.496 ( -10.244 0.000 0.000) 10.244 12.615 ( 0.119 0.000 0.000) 0.119 12.615 ( 0.105 0.000 0.000) 0.105 12.722 ( 8.365 0.000 0.000) 8.365 12.919 ( -11.888 0.000 0.000) 11.888 13.381 ( 2.378 0.000 0.000) 2.378 13.384 ( 2.043 0.000 0.000) 2.043 23.010 ( 1.112 0.000 0.000) 1.112 23.031 ( -1.102 0.000 0.000) 1.102 23.204 ( 0.333 0.000 0.000) 0.333 23.206 ( 0.178 0.000 0.000) 0.178 23.374 ( 1.075 0.000 0.000) 1.075 23.388 ( -0.441 0.000 0.000) 0.441 23.596 ( 0.743 0.000 0.000) 0.743 23.605 ( -0.152 0.000 0.000) 0.152 24.054 ( 1.227 0.000 0.000) 1.227 24.075 ( -0.915 0.000 0.000) 0.915 46.827 ( 3.108 0.000 0.000) 3.108 46.913 ( -5.686 0.000 0.000) 5.686 46.948 ( 7.756 0.000 0.000) 7.756 47.091 ( -6.989 0.000 0.000) 6.989 55.857 ( 0.431 0.000 0.000) 0.431 55.864 ( -0.442 0.000 0.000) 0.442 56.236 ( 0.501 0.000 0.000) 0.501 56.245 ( -0.439 0.000 0.000) 0.439 ======================= Grid point 10 (6/60) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( 9.389 9.389 0.000) 13.278 0.420 ( 10.974 10.974 0.000) 15.520 0.823 ( 20.939 20.939 0.000) 29.612 1.521 ( 2.336 2.336 0.000) 3.304 1.607 ( 6.258 6.258 0.000) 8.850 1.656 ( 0.679 0.679 0.000) 0.961 1.732 ( 1.862 1.862 0.000) 2.634 1.771 ( 2.930 2.930 0.000) 4.144 1.828 ( 0.448 0.448 0.000) 0.634 2.320 ( -1.923 -1.923 0.000) 2.720 2.352 ( -0.675 -0.675 0.000) 0.955 2.717 ( -1.431 -1.431 0.000) 2.024 2.749 ( -0.100 -0.100 0.000) 0.141 2.778 ( -1.702 -1.702 0.000) 2.408 2.897 ( -2.031 -2.031 0.000) 2.872 3.090 ( -0.129 -0.129 0.000) 0.183 3.248 ( -0.819 -0.819 0.000) 1.158 3.980 ( -2.585 -2.585 0.000) 3.656 12.513 ( -0.915 -0.915 0.000) 1.294 12.601 ( 0.258 0.258 0.000) 0.365 12.601 ( 0.259 0.259 0.000) 0.366 13.116 ( 4.103 4.103 0.000) 5.802 13.120 ( 4.256 4.256 0.000) 6.019 13.530 ( -7.128 -7.128 0.000) 10.080 22.964 ( 0.394 0.394 0.000) 0.557 23.079 ( -0.459 -0.459 0.000) 0.650 23.171 ( 0.434 0.434 0.000) 0.613 23.176 ( 0.581 0.581 0.000) 0.821 23.282 ( 0.960 0.960 0.000) 1.358 23.405 ( 0.890 0.890 0.000) 1.258 23.545 ( 0.414 0.414 0.000) 0.586 23.583 ( 0.342 0.342 0.000) 0.484 23.993 ( 0.603 0.603 0.000) 0.853 24.102 ( 0.046 0.046 0.000) 0.065 46.539 ( 1.788 1.788 0.000) 2.528 46.805 ( -0.928 -0.928 0.000) 1.312 47.243 ( -3.879 -3.879 0.000) 5.486 47.360 ( -2.572 -2.572 0.000) 3.637 55.818 ( 0.623 0.623 0.000) 0.881 55.931 ( 0.289 0.289 0.000) 0.409 56.208 ( 0.357 0.357 0.000) 0.505 56.276 ( -0.165 -0.165 0.000) 0.234 ======================= Grid point 11 (7/60) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 12.635 5.663 0.000) 13.846 0.667 ( 13.624 6.739 0.000) 15.200 1.265 ( 23.495 13.925 0.000) 27.311 1.565 ( 0.280 0.632 0.000) 0.691 1.664 ( -5.455 6.701 0.000) 8.641 1.666 ( 3.225 3.599 0.000) 4.832 1.772 ( 8.663 2.043 0.000) 8.900 1.877 ( 4.198 -3.364 0.000) 5.379 1.937 ( 9.818 -3.201 0.000) 10.327 2.256 ( -4.501 -1.183 0.000) 4.654 2.330 ( -1.846 -2.277 0.000) 2.932 2.689 ( -1.177 -0.525 0.000) 1.289 2.734 ( -2.658 -0.097 0.000) 2.660 2.749 ( 0.159 1.041 0.000) 1.053 2.847 ( -2.901 -2.169 0.000) 3.622 3.079 ( -0.984 0.335 0.000) 1.040 3.236 ( -0.182 -0.978 0.000) 0.995 3.884 ( -7.112 -0.155 0.000) 7.114 12.507 ( 0.569 -3.192 0.000) 3.243 12.608 ( 0.357 0.283 0.000) 0.456 12.608 ( 0.366 0.276 0.000) 0.458 13.220 ( 6.315 4.085 0.000) 7.521 13.227 ( 6.459 4.120 0.000) 7.661 13.340 ( -12.038 -7.546 0.000) 14.207 22.975 ( 0.726 0.339 0.000) 0.801 23.067 ( -0.750 -0.286 0.000) 0.803 23.183 ( 0.735 0.377 0.000) 0.826 23.189 ( 0.755 0.505 0.000) 0.908 23.312 ( 1.958 0.588 0.000) 2.044 23.414 ( 0.197 1.817 0.000) 1.827 23.558 ( 0.940 0.129 0.000) 0.949 23.592 ( 0.549 0.133 0.000) 0.565 24.010 ( 1.133 0.560 0.000) 1.263 24.101 ( -0.191 0.285 0.000) 0.343 46.619 ( 5.997 -1.922 0.000) 6.298 46.785 ( -0.934 -1.136 0.000) 1.470 47.141 ( -6.422 -3.529 0.000) 7.328 47.286 ( -4.906 -3.124 0.000) 5.817 55.833 ( 0.887 0.467 0.000) 1.003 55.919 ( -1.190 1.579 0.000) 1.977 56.217 ( 0.571 0.350 0.000) 0.669 56.269 ( -0.458 0.368 0.000) 0.587 ======================= Grid point 12 (8/60) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 13.856 3.726 0.000) 14.348 0.926 ( 13.062 5.361 0.000) 14.119 1.503 ( -6.205 1.767 0.000) 6.451 1.537 ( -7.625 6.069 0.000) 9.746 1.689 ( 19.360 9.428 0.000) 21.534 1.771 ( 6.708 1.007 0.000) 6.783 1.934 ( 7.821 -0.113 0.000) 7.821 1.987 ( 7.671 -4.261 0.000) 8.775 2.082 ( 3.980 -4.371 0.000) 5.912 2.154 ( -5.876 -0.978 0.000) 5.957 2.275 ( -3.865 -2.905 0.000) 4.835 2.653 ( -6.888 0.839 0.000) 6.939 2.682 ( 0.598 0.899 0.000) 1.080 2.752 ( -0.099 2.079 0.000) 2.081 2.826 ( 1.968 -0.643 0.000) 2.071 3.050 ( -2.090 0.174 0.000) 2.097 3.253 ( 2.376 -0.526 0.000) 2.434 3.716 ( -9.951 1.104 0.000) 10.012 12.545 ( 3.581 -5.220 0.000) 6.330 12.614 ( 0.299 0.301 0.000) 0.424 12.614 ( 0.297 0.296 0.000) 0.419 13.089 ( -13.501 -7.858 0.000) 15.621 13.340 ( 5.638 4.030 0.000) 6.931 13.348 ( 5.536 4.015 0.000) 6.839 22.992 ( 0.952 0.252 0.000) 0.985 23.051 ( -0.929 -0.125 0.000) 0.937 23.197 ( 0.697 0.356 0.000) 0.782 23.202 ( 0.582 0.433 0.000) 0.725 23.351 ( 1.932 0.687 0.000) 2.050 23.414 ( -0.247 1.831 0.000) 1.847 23.578 ( 1.029 0.017 0.000) 1.029 23.602 ( 0.349 -0.017 0.000) 0.350 24.035 ( 1.343 0.565 0.000) 1.457 24.094 ( -0.505 0.436 0.000) 0.667 46.752 ( 7.566 -3.720 0.000) 8.431 46.778 ( 0.425 -1.477 0.000) 1.537 47.009 ( -6.886 -3.029 0.000) 7.523 47.177 ( -6.360 -3.922 0.000) 7.472 55.849 ( 0.775 0.391 0.000) 0.868 55.895 ( -1.198 1.477 0.000) 1.902 56.229 ( 0.605 0.340 0.000) 0.694 56.260 ( -0.508 0.530 0.000) 0.735 ======================= Grid point 13 (9/60) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 13.462 2.704 0.000) 13.731 1.164 ( 11.590 5.114 0.000) 12.668 1.336 ( -10.897 2.205 0.000) 11.118 1.370 ( -9.721 5.442 0.000) 11.141 1.904 ( 6.958 -0.219 0.000) 6.962 1.964 ( 9.113 1.263 0.000) 9.200 2.034 ( -6.413 -0.846 0.000) 6.468 2.071 ( 6.373 -1.907 0.000) 6.652 2.081 ( -3.454 -3.335 0.000) 4.801 2.185 ( -5.380 -2.811 0.000) 6.070 2.201 ( 14.072 0.192 0.000) 14.073 2.465 ( -12.268 1.545 0.000) 12.364 2.708 ( 1.794 2.138 0.000) 2.791 2.739 ( -1.219 2.516 0.000) 2.796 2.908 ( 5.271 -0.384 0.000) 5.285 2.996 ( -3.618 -0.463 0.000) 3.647 3.342 ( 7.043 0.801 0.000) 7.088 3.516 ( -10.374 1.533 0.000) 10.487 12.618 ( 0.120 0.310 0.000) 0.332 12.618 ( 0.108 0.308 0.000) 0.326 12.653 ( 7.759 -6.795 0.000) 10.314 12.842 ( -11.653 -7.686 0.000) 13.960 13.421 ( 2.359 3.981 0.000) 4.628 13.424 ( 2.036 3.969 0.000) 4.460 23.011 ( 1.052 0.142 0.000) 1.062 23.032 ( -1.035 0.016 0.000) 1.035 23.208 ( 0.346 0.361 0.000) 0.500 23.210 ( 0.154 0.386 0.000) 0.416 23.383 ( 1.398 1.038 0.000) 1.741 23.404 ( -0.774 1.477 0.000) 1.667 23.595 ( 0.713 -0.055 0.000) 0.715 23.604 ( -0.157 -0.080 0.000) 0.176 24.060 ( 1.227 0.565 0.000) 1.350 24.081 ( -0.892 0.527 0.000) 1.035 46.808 ( 2.853 -1.934 0.000) 3.446 46.888 ( -5.402 -2.471 0.000) 5.940 46.901 ( 7.703 -4.452 0.000) 8.897 47.045 ( -7.219 -4.460 0.000) 8.486 55.863 ( 0.621 0.550 0.000) 0.830 55.876 ( -0.784 0.973 0.000) 1.249 56.240 ( 0.549 0.371 0.000) 0.663 56.250 ( -0.509 0.463 0.000) 0.688 ======================= Grid point 20 (10/60) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 9.721 9.721 0.000) 13.748 0.841 ( 10.746 10.746 0.000) 15.197 1.584 ( 0.590 0.590 0.000) 0.835 1.594 ( 18.697 18.697 0.000) 26.442 1.732 ( 3.228 3.228 0.000) 4.565 1.776 ( 0.209 0.209 0.000) 0.296 1.828 ( 3.610 3.610 0.000) 5.105 1.864 ( 0.805 0.805 0.000) 1.139 1.867 ( 1.247 1.247 0.000) 1.763 2.213 ( -3.464 -3.464 0.000) 4.899 2.271 ( -3.581 -3.581 0.000) 5.064 2.687 ( 0.594 0.594 0.000) 0.840 2.736 ( 0.244 0.244 0.000) 0.345 2.776 ( 1.606 1.606 0.000) 2.271 2.799 ( -2.558 -2.558 0.000) 3.618 3.079 ( -0.384 -0.384 0.000) 0.542 3.220 ( -0.487 -0.487 0.000) 0.688 3.840 ( -4.545 -4.545 0.000) 6.428 12.446 ( -2.609 -2.609 0.000) 3.690 12.614 ( 0.389 0.389 0.000) 0.550 12.614 ( 0.390 0.390 0.000) 0.552 13.141 ( -12.517 -12.517 0.000) 17.701 13.324 ( 6.261 6.261 0.000) 8.854 13.332 ( 6.294 6.294 0.000) 8.902 22.985 ( 0.620 0.620 0.000) 0.877 23.059 ( -0.531 -0.531 0.000) 0.751 23.194 ( 0.679 0.679 0.000) 0.961 23.201 ( 0.674 0.674 0.000) 0.954 23.336 ( 1.793 1.793 0.000) 2.535 23.442 ( 0.891 0.891 0.000) 1.260 23.565 ( 0.588 0.588 0.000) 0.832 23.597 ( 0.298 0.298 0.000) 0.421 24.027 ( 1.098 1.098 0.000) 1.553 24.105 ( 0.106 0.106 0.000) 0.150 46.616 ( 1.938 1.938 0.000) 2.740 46.759 ( -1.344 -1.344 0.000) 1.900 47.048 ( -5.798 -5.798 0.000) 8.200 47.199 ( -5.791 -5.791 0.000) 8.190 55.845 ( 0.702 0.702 0.000) 0.993 55.932 ( -0.282 -0.282 0.000) 0.398 56.226 ( 0.557 0.557 0.000) 0.788 56.274 ( 0.015 0.015 0.000) 0.021 ======================= Grid point 21 (11/60) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 12.010 7.162 0.000) 13.984 1.061 ( 11.752 8.277 0.000) 14.374 1.550 ( -4.850 2.825 0.000) 5.613 1.671 ( -8.210 6.683 0.000) 10.586 1.802 ( 4.366 2.251 0.000) 4.912 1.855 ( 4.201 1.045 0.000) 4.329 1.907 ( 4.547 -2.939 0.000) 5.414 1.960 ( 5.971 -4.605 0.000) 7.540 1.989 ( 14.409 7.789 0.000) 16.380 2.125 ( -5.414 -2.142 0.000) 5.822 2.197 ( -4.282 -5.078 0.000) 6.642 2.690 ( -5.528 3.030 0.000) 6.304 2.717 ( 2.408 2.758 0.000) 3.662 2.803 ( 0.889 2.937 0.000) 3.068 2.808 ( 3.667 -1.185 0.000) 3.854 3.055 ( -2.409 0.565 0.000) 2.475 3.238 ( 3.069 -1.184 0.000) 3.289 3.713 ( -8.423 -1.982 0.000) 8.653 12.424 ( 0.729 -6.504 0.000) 6.545 12.621 ( 0.318 0.421 0.000) 0.527 12.622 ( 0.319 0.414 0.000) 0.523 12.884 ( -13.503 -12.671 0.000) 18.518 13.443 ( 5.565 6.181 0.000) 8.317 13.450 ( 5.434 6.143 0.000) 8.202 22.999 ( 0.804 0.451 0.000) 0.922 23.047 ( -0.718 -0.271 0.000) 0.768 23.207 ( 0.670 0.623 0.000) 0.914 23.213 ( 0.526 0.614 0.000) 0.808 23.375 ( 2.039 1.681 0.000) 2.643 23.448 ( -0.204 1.481 0.000) 1.495 23.580 ( 0.850 0.190 0.000) 0.871 23.602 ( 0.189 0.055 0.000) 0.197 24.051 ( 1.316 1.038 0.000) 1.676 24.103 ( -0.279 0.464 0.000) 0.541 46.687 ( 5.090 -2.400 0.000) 5.628 46.742 ( -0.168 -2.005 0.000) 2.012 46.930 ( -6.109 -4.899 0.000) 7.831 47.073 ( -7.033 -6.530 0.000) 9.596 55.859 ( 0.740 0.531 0.000) 0.911 55.916 ( -1.203 0.463 0.000) 1.289 56.237 ( 0.576 0.506 0.000) 0.766 56.269 ( -0.425 0.352 0.000) 0.552 ======================= Grid point 22 (12/60) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 12.410 5.395 0.000) 13.532 1.285 ( 11.298 6.873 0.000) 13.224 1.399 ( -10.270 4.299 0.000) 11.133 1.492 ( -10.138 6.481 0.000) 12.033 1.900 ( 5.625 -0.281 0.000) 5.632 1.926 ( 3.571 -4.567 0.000) 5.797 1.980 ( -1.525 -6.767 0.000) 6.937 1.997 ( 2.168 -4.128 0.000) 4.662 2.020 ( -2.840 -2.318 0.000) 3.666 2.105 ( -5.122 -5.350 0.000) 7.406 2.301 ( 14.799 9.677 0.000) 17.683 2.541 ( -10.025 6.130 0.000) 11.750 2.768 ( 2.531 3.887 0.000) 4.638 2.803 ( -0.927 3.787 0.000) 3.899 2.897 ( 4.987 -0.591 0.000) 5.022 2.988 ( -4.291 -0.037 0.000) 4.291 3.348 ( 8.160 -0.585 0.000) 8.181 3.530 ( -10.064 -0.555 0.000) 10.079 12.485 ( 5.755 -9.797 0.000) 11.362 12.626 ( 0.118 0.432 0.000) 0.448 12.626 ( 0.125 0.435 0.000) 0.453 12.646 ( -10.726 -11.884 0.000) 16.008 13.522 ( 2.312 6.104 0.000) 6.527 13.525 ( 2.018 6.079 0.000) 6.405 23.015 ( 0.875 0.235 0.000) 0.906 23.032 ( -0.839 -0.011 0.000) 0.840 23.217 ( 0.346 0.590 0.000) 0.684 23.220 ( 0.128 0.586 0.000) 0.600 23.411 ( 1.635 1.660 0.000) 2.330 23.436 ( -0.992 1.648 0.000) 1.924 23.594 ( 0.629 -0.010 0.000) 0.629 23.602 ( -0.185 -0.056 0.000) 0.194 24.075 ( 1.158 0.936 0.000) 1.489 24.094 ( -0.749 0.750 0.000) 1.060 46.759 ( 2.117 -2.875 0.000) 3.570 46.801 ( 6.586 -5.230 0.000) 8.410 46.825 ( -4.595 -3.877 0.000) 6.012 46.935 ( -7.162 -6.502 0.000) 9.673 55.874 ( 0.839 0.506 0.000) 0.980 55.892 ( -1.115 0.593 0.000) 1.263 56.248 ( 0.571 0.447 0.000) 0.726 56.259 ( -0.571 0.427 0.000) 0.713 ======================= Grid point 30 (13/60) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 9.755 9.755 0.000) 13.795 1.233 ( 9.399 9.399 0.000) 13.292 1.589 ( -0.080 -0.080 0.000) 0.113 1.743 ( -2.114 -2.114 0.000) 2.990 1.822 ( -2.422 -2.422 0.000) 3.425 1.835 ( -2.458 -2.458 0.000) 3.477 1.850 ( -1.357 -1.357 0.000) 1.919 1.858 ( 2.862 2.862 0.000) 4.048 2.070 ( -3.650 -3.650 0.000) 5.162 2.088 ( -5.885 -5.885 0.000) 8.322 2.260 ( 14.803 14.803 0.000) 20.935 2.731 ( -0.953 -0.953 0.000) 1.348 2.782 ( 3.701 3.701 0.000) 5.235 2.810 ( 3.202 3.202 0.000) 4.528 2.853 ( 2.029 2.029 0.000) 2.869 3.071 ( 0.166 0.166 0.000) 0.234 3.218 ( 0.483 0.483 0.000) 0.683 3.633 ( -6.241 -6.241 0.000) 8.826 12.322 ( -3.479 -3.479 0.000) 4.919 12.629 ( 0.339 0.339 0.000) 0.480 12.629 ( 0.341 0.341 0.000) 0.482 12.631 ( -12.835 -12.835 0.000) 18.152 13.560 ( 5.470 5.470 0.000) 7.736 13.565 ( 5.340 5.340 0.000) 7.552 23.009 ( 0.566 0.566 0.000) 0.800 23.040 ( -0.420 -0.420 0.000) 0.593 23.220 ( 0.612 0.612 0.000) 0.866 23.224 ( 0.499 0.499 0.000) 0.706 23.410 ( 1.840 1.840 0.000) 2.602 23.466 ( 0.324 0.324 0.000) 0.459 23.586 ( 0.476 0.476 0.000) 0.673 23.603 ( 0.029 0.029 0.000) 0.041 24.073 ( 1.186 1.186 0.000) 1.678 24.109 ( 0.122 0.122 0.000) 0.173 46.672 ( 0.911 0.911 0.000) 1.289 46.710 ( -1.104 -1.104 0.000) 1.561 46.832 ( -4.968 -4.968 0.000) 7.025 46.939 ( -7.012 -7.012 0.000) 9.916 55.869 ( 0.541 0.541 0.000) 0.765 55.912 ( -0.655 -0.655 0.000) 0.926 56.247 ( 0.465 0.465 0.000) 0.657 56.271 ( -0.188 -0.188 0.000) 0.266 ======================= Grid point 31 (14/60) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 10.781 7.701 0.000) 13.249 1.418 ( 9.637 6.822 0.000) 11.807 1.498 ( -8.679 5.787 0.000) 10.431 1.601 ( -9.258 4.597 0.000) 10.336 1.830 ( 1.133 -5.504 0.000) 5.619 1.846 ( -0.330 -6.085 0.000) 6.094 1.853 ( 4.258 -6.446 0.000) 7.725 1.925 ( 3.493 -0.715 0.000) 3.566 1.963 ( -5.953 -5.522 0.000) 8.119 2.003 ( -3.916 -3.447 0.000) 5.217 2.511 ( 10.688 10.634 0.000) 15.077 2.664 ( -5.494 5.259 0.000) 7.605 2.845 ( 2.531 3.778 0.000) 4.548 2.872 ( -0.171 3.074 0.000) 3.078 2.903 ( 5.631 1.938 0.000) 5.955 3.015 ( -5.395 3.429 0.000) 6.393 3.308 ( 8.087 -3.594 0.000) 8.849 3.482 ( -9.045 -4.558 0.000) 10.129 12.309 ( 2.394 -7.708 0.000) 8.071 12.418 ( -8.738 -10.958 0.000) 14.015 12.634 ( 0.127 0.352 0.000) 0.374 12.634 ( 0.131 0.354 0.000) 0.377 13.637 ( 2.240 5.374 0.000) 5.823 13.639 ( 2.018 5.319 0.000) 5.689 23.020 ( 0.591 0.260 0.000) 0.646 23.031 ( -0.536 -0.080 0.000) 0.542 23.229 ( 0.309 0.553 0.000) 0.633 23.231 ( 0.136 0.510 0.000) 0.528 23.442 ( 1.389 1.436 0.000) 1.998 23.462 ( -0.671 0.924 0.000) 1.142 23.596 ( 0.450 0.149 0.000) 0.474 23.602 ( -0.181 0.001 0.000) 0.181 24.094 ( 0.932 0.934 0.000) 1.320 24.107 ( -0.416 0.563 0.000) 0.700 46.707 ( 0.986 -2.300 0.000) 2.503 46.719 ( 3.790 -3.036 0.000) 4.856 46.750 ( -3.384 -3.639 0.000) 4.969 46.813 ( -5.879 -5.744 0.000) 8.219 55.881 ( 0.691 0.228 0.000) 0.728 55.896 ( -0.902 -0.148 0.000) 0.914 56.255 ( 0.450 0.284 0.000) 0.533 56.264 ( -0.442 0.066 0.000) 0.447 ======================= Grid point 40 (15/60) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 8.692 8.692 0.000) 12.292 1.546 ( 6.459 6.459 0.000) 9.134 1.586 ( -0.064 -0.064 0.000) 0.090 1.647 ( -1.877 -1.877 0.000) 2.654 1.731 ( -1.577 -1.577 0.000) 2.230 1.735 ( -1.776 -1.776 0.000) 2.511 1.765 ( -3.167 -3.167 0.000) 4.479 1.825 ( -7.397 -7.397 0.000) 10.461 1.935 ( 1.048 1.048 0.000) 1.482 1.962 ( -1.626 -1.626 0.000) 2.300 2.664 ( 4.784 4.784 0.000) 6.766 2.709 ( -0.292 -0.292 0.000) 0.412 2.902 ( 1.842 1.842 0.000) 2.604 2.912 ( 0.840 0.840 0.000) 1.188 2.993 ( 6.962 6.962 0.000) 9.846 3.092 ( 0.600 0.600 0.000) 0.849 3.246 ( 0.613 0.613 0.000) 0.867 3.360 ( -7.611 -7.611 0.000) 10.764 12.214 ( -1.676 -1.676 0.000) 2.371 12.253 ( -5.611 -5.611 0.000) 7.935 12.639 ( 0.133 0.133 0.000) 0.188 12.639 ( 0.135 0.135 0.000) 0.190 13.713 ( 2.150 2.150 0.000) 3.040 13.713 ( 2.065 2.065 0.000) 2.920 23.025 ( 0.230 0.230 0.000) 0.325 23.028 ( -0.163 -0.163 0.000) 0.230 23.237 ( 0.246 0.246 0.000) 0.348 23.238 ( 0.181 0.181 0.000) 0.256 23.463 ( 0.772 0.772 0.000) 1.091 23.471 ( 0.013 0.013 0.000) 0.018 23.599 ( 0.184 0.184 0.000) 0.260 23.602 ( -0.054 -0.054 0.000) 0.076 24.108 ( 0.541 0.541 0.000) 0.765 24.113 ( 0.054 0.054 0.000) 0.076 46.679 ( -0.416 -0.416 0.000) 0.588 46.691 ( 0.158 0.158 0.000) 0.223 46.694 ( -1.931 -1.931 0.000) 2.730 46.724 ( -3.294 -3.294 0.000) 4.658 55.884 ( 0.221 0.221 0.000) 0.312 55.890 ( -0.371 -0.371 0.000) 0.525 56.260 ( 0.186 0.186 0.000) 0.263 56.263 ( -0.145 -0.145 0.000) 0.205 ======================= Grid point 81 (16/60) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.261 ( 0.000 0.000 13.095) 13.095 0.261 ( 0.000 0.000 13.095) 13.095 0.528 ( -0.000 -0.000 26.194) 26.194 1.318 ( 0.000 0.000 -11.161) 11.161 1.318 ( 0.000 0.000 -11.161) 11.161 1.678 ( 0.000 0.000 2.808) 2.808 1.790 ( 0.000 0.000 6.694) 6.694 1.790 ( 0.000 0.000 6.694) 6.694 1.831 ( 0.000 0.000 0.594) 0.594 2.370 ( 0.000 0.000 1.168) 1.168 2.370 ( -0.000 0.000 1.168) 1.168 2.415 ( 0.000 0.000 -19.626) 19.626 2.929 ( 0.000 0.000 -0.691) 0.691 2.929 ( 0.000 0.000 -0.691) 0.691 3.097 ( 0.000 0.000 13.958) 13.958 3.262 ( 0.000 -0.000 -0.464) 0.464 3.262 ( 0.000 0.000 -0.464) 0.464 3.726 ( 0.000 0.000 -2.297) 2.297 12.597 ( 0.000 -0.000 0.057) 0.057 12.597 ( -0.000 0.000 0.057) 0.057 12.606 ( 0.000 0.000 7.584) 7.584 13.032 ( 0.000 0.000 -0.142) 0.142 13.032 ( 0.000 0.000 -0.142) 0.142 13.594 ( 0.000 0.000 -7.333) 7.333 22.971 ( 0.000 0.000 1.384) 1.384 23.117 ( 0.000 0.000 -0.849) 0.849 23.164 ( 0.000 0.000 0.104) 0.104 23.164 ( 0.000 0.000 0.104) 0.104 23.264 ( -0.000 0.000 0.026) 0.026 23.264 ( 0.000 0.000 0.026) 0.026 23.536 ( 0.000 0.000 -0.010) 0.010 23.536 ( 0.000 0.000 -0.010) 0.010 23.982 ( 0.000 0.000 0.009) 0.009 23.982 ( -0.000 -0.000 0.009) 0.009 46.500 ( 0.000 0.000 -0.060) 0.060 46.500 ( -0.000 -0.000 -0.060) 0.060 47.431 ( 0.000 0.000 10.535) 10.535 48.509 ( 0.000 0.000 -5.757) 5.757 55.812 ( -0.000 -0.000 0.756) 0.756 55.915 ( 0.000 0.000 -0.749) 0.749 56.204 ( 0.000 0.000 0.304) 0.304 56.273 ( 0.000 0.000 -0.756) 0.756 ======================= Grid point 82 (17/60) ======================= q-point: ( 0.11 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( 11.616 0.000 8.196) 14.216 0.401 ( 9.160 0.000 11.069) 14.367 0.761 ( 21.661 0.000 16.606) 27.294 1.346 ( 2.597 0.000 -11.439) 11.730 1.397 ( 7.282 0.000 -10.405) 12.700 1.673 ( -0.226 0.000 2.503) 2.513 1.773 ( -1.819 0.000 4.815) 5.147 1.862 ( 6.842 0.000 5.812) 8.978 1.863 ( 3.271 0.000 2.392) 4.052 2.340 ( -2.350 0.000 -1.610) 2.849 2.388 ( 1.224 0.000 1.544) 1.970 2.429 ( 1.070 0.000 -15.131) 15.169 2.876 ( -4.273 0.000 4.559) 6.248 2.914 ( -1.626 0.000 -0.628) 1.743 3.057 ( -4.015 0.000 13.126) 13.727 3.137 ( -5.054 0.000 4.238) 6.596 3.254 ( -0.687 0.000 -0.446) 0.819 3.825 ( 2.190 0.000 -10.396) 10.625 12.591 ( -1.117 0.000 5.907) 6.012 12.599 ( 0.257 0.000 0.067) 0.265 12.600 ( 0.210 0.000 0.398) 0.450 13.071 ( 3.671 0.000 -0.662) 3.730 13.089 ( 5.405 0.000 1.096) 5.515 13.537 ( -5.554 0.000 -6.118) 8.263 22.974 ( 0.296 0.000 1.269) 1.303 23.089 ( -1.314 0.000 0.097) 1.317 23.169 ( 0.503 0.000 0.131) 0.520 23.170 ( 0.625 0.000 0.107) 0.634 23.277 ( 1.315 0.000 0.031) 1.316 23.337 ( 3.245 0.000 -2.995) 4.416 23.542 ( 0.591 0.000 -0.002) 0.591 23.557 ( 1.496 0.000 -0.995) 1.797 23.988 ( 0.628 0.000 0.001) 0.628 24.028 ( 2.862 0.000 -2.950) 4.110 46.509 ( 0.810 0.000 -2.576) 2.700 46.528 ( 1.319 0.000 -7.342) 7.459 47.412 ( -1.825 0.000 12.002) 12.140 48.091 ( -24.809 0.000 23.608) 34.247 55.797 ( -0.297 0.000 -0.137) 0.327 55.907 ( -0.772 0.000 -0.758) 1.081 56.196 ( -0.128 0.000 -0.139) 0.189 56.268 ( -0.459 0.000 -0.740) 0.871 ======================= Grid point 83 (18/60) ======================= q-point: ( 0.22 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 11.013 0.000 7.207) 13.161 0.643 ( 13.132 0.000 4.251) 13.803 1.227 ( 24.826 0.000 10.137) 26.816 1.397 ( 1.860 0.000 -11.175) 11.329 1.523 ( 2.636 0.000 -6.493) 7.008 1.698 ( 4.587 0.000 -1.290) 4.765 1.747 ( -0.167 0.000 4.313) 4.316 1.938 ( 4.364 0.000 2.174) 4.875 2.011 ( 7.060 0.000 2.556) 7.508 2.301 ( -1.158 0.000 2.384) 2.650 2.397 ( -0.698 0.000 2.927) 3.009 2.459 ( 2.505 0.000 -12.529) 12.777 2.804 ( -3.004 0.000 4.732) 5.605 2.865 ( -3.355 0.000 -0.591) 3.407 2.950 ( -6.822 0.000 10.847) 12.814 3.080 ( -1.887 0.000 1.009) 2.139 3.241 ( -0.489 0.000 -0.580) 0.759 3.780 ( -5.727 0.000 -8.378) 10.148 12.575 ( -0.184 0.000 3.308) 3.313 12.606 ( 0.368 0.000 0.098) 0.380 12.606 ( 0.366 0.000 0.101) 0.380 13.135 ( 0.962 0.000 -4.839) 4.933 13.219 ( 7.561 0.000 3.459) 8.315 13.417 ( -4.965 0.000 -0.049) 4.965 22.982 ( 0.580 0.000 0.981) 1.140 23.069 ( -0.966 0.000 -0.167) 0.980 23.182 ( 0.788 0.000 0.197) 0.812 23.185 ( 0.841 0.000 0.144) 0.854 23.310 ( 1.887 0.000 -0.011) 1.887 23.372 ( 0.957 0.000 -1.549) 1.821 23.558 ( 0.991 0.000 0.012) 0.991 23.582 ( 1.049 0.000 -0.755) 1.293 24.005 ( 1.084 0.000 -0.040) 1.084 24.064 ( 0.980 0.000 -2.431) 2.621 46.522 ( 0.213 0.000 -9.167) 9.170 46.526 ( -1.303 0.000 -13.425) 13.489 47.373 ( -1.763 0.000 15.831) 15.929 47.753 ( -11.914 0.000 24.735) 27.455 55.808 ( 1.149 0.000 -1.276) 1.717 55.889 ( -0.992 0.000 -0.675) 1.200 56.202 ( 0.640 0.000 -0.678) 0.933 56.258 ( -0.515 0.000 -0.627) 0.812 ======================= Grid point 84 (19/60) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 12.652 0.000 2.907) 12.982 0.889 ( 12.182 0.000 1.858) 12.323 1.387 ( -3.196 0.000 -7.278) 7.949 1.472 ( -6.455 0.000 -2.526) 6.932 1.668 ( 18.667 0.000 7.103) 19.973 1.795 ( 6.628 0.000 2.371) 7.039 1.831 ( 6.897 0.000 -6.663) 9.589 2.034 ( 5.879 0.000 0.466) 5.898 2.080 ( 0.246 0.000 -0.403) 0.472 2.300 ( 0.146 0.000 7.180) 7.182 2.356 ( -3.305 0.000 3.884) 5.100 2.538 ( 4.480 0.000 -6.565) 7.948 2.760 ( -1.649 0.000 2.522) 3.013 2.773 ( -7.030 0.000 3.710) 7.949 2.837 ( -2.266 0.000 2.157) 3.128 3.044 ( -2.125 0.000 -0.178) 2.132 3.246 ( 1.245 0.000 -1.140) 1.688 3.631 ( -9.272 0.000 -6.447) 11.293 12.596 ( 2.590 0.000 0.133) 2.594 12.613 ( 0.311 0.000 0.135) 0.339 12.613 ( 0.354 0.000 0.137) 0.380 13.038 ( -9.570 0.000 -8.732) 12.955 13.360 ( 6.556 0.000 5.260) 8.405 13.414 ( 3.266 0.000 6.482) 7.258 22.996 ( 0.807 0.000 0.623) 1.020 23.050 ( -0.967 0.000 -0.171) 0.982 23.197 ( 0.725 0.000 0.269) 0.774 23.200 ( 0.662 0.000 0.218) 0.697 23.345 ( 1.634 0.000 -0.144) 1.640 23.383 ( 0.245 0.000 -0.824) 0.859 23.578 ( 1.044 0.000 0.002) 1.044 23.597 ( 0.572 0.000 -0.407) 0.703 24.028 ( 1.234 0.000 -0.156) 1.244 24.072 ( 0.012 0.000 -1.440) 1.440 46.494 ( -1.625 0.000 -17.218) 17.294 46.512 ( -1.150 0.000 -16.267) 16.307 47.357 ( 0.301 0.000 19.626) 19.628 47.577 ( -7.213 0.000 21.938) 23.093 55.832 ( 1.201 0.000 -0.987) 1.555 55.872 ( -0.682 0.000 -0.419) 0.800 56.217 ( 0.807 0.000 -0.616) 1.016 56.250 ( -0.407 0.000 -0.427) 0.590 ======================= Grid point 85 (20/60) ======================= q-point: ( 0.44 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 12.641 0.000 -0.236) 12.643 1.106 ( 10.122 0.000 -0.396) 10.130 1.281 ( -7.372 0.000 -2.812) 7.890 1.303 ( -10.637 0.000 -1.609) 10.758 1.847 ( 5.125 0.000 -2.811) 5.846 1.907 ( 0.005 0.000 -7.169) 7.169 2.018 ( 8.171 0.000 5.018) 9.589 2.072 ( -0.164 0.000 1.213) 1.224 2.200 ( 12.197 0.000 1.436) 12.281 2.280 ( -1.765 0.000 7.724) 7.923 2.294 ( -1.653 0.000 4.460) 4.756 2.475 ( -11.609 0.000 1.942) 11.771 2.706 ( 0.706 0.000 1.774) 1.910 2.732 ( -1.481 0.000 1.515) 2.119 2.884 ( 5.836 0.000 -2.778) 6.463 2.988 ( -4.105 0.000 -1.311) 4.309 3.303 ( 5.100 0.000 -2.599) 5.724 3.446 ( -9.271 0.000 -4.739) 10.412 12.617 ( 0.125 0.000 0.142) 0.189 12.617 ( 0.123 0.000 0.152) 0.195 12.683 ( 6.474 0.000 -3.033) 7.149 12.842 ( -9.778 0.000 -6.155) 11.554 13.455 ( 2.963 0.000 6.334) 6.992 13.469 ( 1.456 0.000 6.780) 6.935 23.013 ( 0.940 0.000 0.276) 0.980 23.031 ( -0.982 0.000 -0.004) 0.982 23.208 ( 0.338 0.000 0.306) 0.455 23.209 ( 0.204 0.000 0.285) 0.351 23.370 ( 0.981 0.000 -0.316) 1.031 23.383 ( -0.320 0.000 -0.509) 0.601 23.595 ( 0.688 0.000 -0.067) 0.691 23.603 ( -0.059 0.000 -0.199) 0.208 24.050 ( 1.048 0.000 -0.392) 1.119 24.066 ( -0.606 0.000 -0.795) 1.000 46.475 ( -0.204 0.000 -19.732) 19.733 46.486 ( -1.245 0.000 -19.914) 19.953 47.387 ( 2.778 0.000 21.060) 21.242 47.461 ( -4.893 0.000 21.115) 21.674 55.851 ( 0.727 0.000 -0.440) 0.850 55.862 ( -0.461 0.000 -0.237) 0.518 56.231 ( 0.657 0.000 -0.391) 0.764 56.242 ( -0.451 0.000 -0.304) 0.544 ======================= Grid point 91 (21/60) ======================= q-point: ( 0.11 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 7.226 7.226 10.033) 14.321 0.505 ( 9.591 9.591 7.731) 15.612 0.945 ( 17.432 17.432 11.846) 27.351 1.400 ( 3.861 3.861 -9.862) 11.273 1.439 ( 5.116 5.116 -11.623) 13.691 1.668 ( -0.307 -0.307 2.359) 2.398 1.789 ( -0.133 -0.133 2.026) 2.035 1.871 ( 1.832 1.832 4.296) 5.017 1.898 ( 4.556 4.556 7.559) 9.933 2.332 ( -1.929 -1.929 1.137) 2.955 2.357 ( -0.765 -0.765 -5.628) 5.731 2.463 ( 2.017 2.017 -8.790) 9.241 2.846 ( -2.777 -2.777 5.955) 7.133 2.890 ( -2.008 -2.008 -0.677) 2.919 3.021 ( -3.663 -3.663 11.900) 12.978 3.110 ( -1.780 -1.780 2.533) 3.571 3.242 ( -0.879 -0.879 -0.531) 1.352 3.846 ( 0.019 0.019 -10.317) 10.317 12.570 ( -1.754 -1.754 5.441) 5.980 12.602 ( 0.261 0.261 0.063) 0.375 12.603 ( 0.270 0.270 0.206) 0.434 13.113 ( 3.495 3.495 -0.385) 4.957 13.132 ( 4.616 4.616 0.858) 6.584 13.480 ( -5.524 -5.524 -4.740) 9.137 22.977 ( 0.296 0.296 1.174) 1.246 23.080 ( -0.716 -0.716 -0.036) 1.014 23.172 ( 0.423 0.423 0.097) 0.606 23.177 ( 0.598 0.598 0.145) 0.858 23.282 ( 0.936 0.936 -0.043) 1.325 23.372 ( 2.153 2.153 -2.418) 3.888 23.544 ( 0.412 0.412 -0.015) 0.582 23.568 ( 0.880 0.880 -0.888) 1.529 23.993 ( 0.592 0.592 -0.011) 0.838 24.050 ( 1.554 1.554 -3.025) 3.739 46.522 ( -0.317 -0.317 -12.699) 12.707 46.535 ( 1.681 1.681 -0.284) 2.394 47.341 ( -5.877 -5.877 11.556) 14.235 47.935 ( -11.511 -11.511 26.595) 31.181 55.797 ( 0.382 0.382 -0.991) 1.129 55.916 ( 0.232 0.232 -1.194) 1.238 56.196 ( 0.156 0.156 -0.509) 0.555 56.268 ( -0.142 -0.142 -0.749) 0.776 ======================= Grid point 92 (22/60) ======================= q-point: ( 0.22 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 10.015 5.795 7.188) 13.622 0.723 ( 12.270 7.308 5.191) 15.196 1.345 ( 22.221 11.673 7.782) 26.279 1.461 ( 2.197 5.910 -10.384) 12.149 1.540 ( 2.029 1.914 -6.791) 7.342 1.690 ( 4.111 -0.935 -1.291) 4.409 1.772 ( -0.569 1.636 1.898) 2.569 1.921 ( 3.179 -0.559 3.826) 5.006 2.027 ( 6.963 1.410 5.691) 9.103 2.282 ( -2.355 -2.018 2.099) 3.744 2.357 ( -0.168 -2.645 -0.689) 2.739 2.499 ( 2.100 2.705 -7.988) 8.691 2.794 ( -2.227 -0.808 4.374) 4.974 2.841 ( -3.098 -2.227 -0.520) 3.851 2.927 ( -5.663 -2.186 9.267) 11.078 3.080 ( -1.555 -0.121 0.532) 1.648 3.228 ( -0.382 -1.063 -0.726) 1.343 3.791 ( -5.475 0.230 -8.296) 9.942 12.540 ( -0.935 -3.196 3.294) 4.684 12.609 ( 0.380 0.273 0.082) 0.475 12.609 ( 0.372 0.306 0.159) 0.507 13.148 ( -2.630 -0.092 -6.125) 6.667 13.253 ( 7.301 3.558 2.543) 8.511 13.379 ( -1.959 -2.509 2.505) 4.051 22.985 ( 0.571 0.286 0.930) 1.128 23.066 ( -0.801 -0.294 -0.170) 0.870 23.184 ( 0.754 0.302 0.103) 0.818 23.191 ( 0.765 0.514 0.173) 0.938 23.311 ( 1.930 0.593 -0.078) 2.021 23.400 ( 0.802 2.103 -1.248) 2.573 23.558 ( 0.943 0.118 -0.015) 0.950 23.585 ( 0.819 0.332 -0.577) 1.055 24.010 ( 1.098 0.558 -0.046) 1.233 24.072 ( 0.732 0.739 -2.166) 2.403 46.504 ( -1.343 -1.176 -16.665) 16.761 46.558 ( 0.211 2.620 -4.159) 4.920 47.246 ( -3.055 -10.515 12.452) 16.582 47.732 ( -9.557 -3.133 25.110) 27.050 55.814 ( 1.204 0.632 -1.357) 1.921 55.908 ( -0.901 1.332 -1.031) 1.911 56.204 ( 0.676 0.282 -0.815) 1.096 56.263 ( -0.354 0.333 -0.635) 0.800 ======================= Grid point 93 (23/60) ======================= q-point: ( 0.33 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 11.760 4.356 3.394) 12.992 0.960 ( 12.106 6.432 3.016) 14.036 1.442 ( -4.565 4.780 -6.962) 9.600 1.505 ( -4.547 3.672 -2.088) 6.206 1.732 ( 11.878 5.243 3.705) 13.502 1.795 ( 9.229 0.512 -0.743) 9.273 1.830 ( 7.549 0.468 -2.899) 8.100 1.996 ( 4.815 -2.737 1.013) 5.630 2.101 ( 0.561 1.208 1.988) 2.393 2.260 ( -0.193 -3.660 6.405) 7.379 2.330 ( -2.739 -2.919 4.509) 6.029 2.558 ( 3.042 2.102 -5.784) 6.865 2.751 ( -3.814 -0.688 3.020) 4.914 2.776 ( -2.235 0.230 1.149) 2.524 2.838 ( -1.857 0.231 2.523) 3.141 3.042 ( -2.505 -0.177 -0.578) 2.577 3.238 ( 1.845 -0.604 -1.304) 2.339 3.649 ( -8.942 1.167 -6.400) 11.058 12.547 ( 1.966 -4.727 0.542) 5.149 12.616 ( 0.329 0.279 0.121) 0.448 12.616 ( 0.305 0.319 0.164) 0.471 12.992 ( -11.065 -5.317 -7.495) 14.383 13.390 ( 6.361 3.091 4.173) 8.212 13.427 ( 4.382 1.835 5.858) 7.542 22.998 ( 0.782 0.251 0.621) 1.029 23.050 ( -0.874 -0.072 -0.122) 0.885 23.199 ( 0.725 0.247 0.148) 0.780 23.205 ( 0.593 0.403 0.198) 0.744 23.349 ( 1.886 0.745 -0.144) 2.033 23.407 ( -0.015 1.982 -0.622) 2.078 23.578 ( 1.018 0.006 -0.016) 1.018 23.598 ( 0.478 0.064 -0.325) 0.582 24.033 ( 1.260 0.583 -0.143) 1.396 24.079 ( -0.017 0.614 -1.296) 1.434 46.478 ( -1.086 -1.016 -18.801) 18.860 46.540 ( -1.974 2.378 -11.763) 12.163 47.235 ( 1.709 -10.590 16.218) 19.445 47.561 ( -8.288 -2.881 22.647) 24.287 55.838 ( 1.194 0.565 -0.878) 1.587 55.889 ( -0.950 1.353 -0.584) 1.753 56.219 ( 0.828 0.301 -0.686) 1.117 56.255 ( -0.420 0.479 -0.456) 0.784 ======================= Grid point 94 (24/60) ======================= q-point: ( 0.44 0.11 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 11.703 3.086 -0.019) 12.103 1.181 ( 10.492 6.424 0.973) 12.341 1.304 ( -9.078 2.728 -2.526) 9.810 1.374 ( -8.635 6.337 -0.470) 10.721 1.842 ( 4.435 -0.661 -3.454) 5.661 1.890 ( 0.562 -1.714 -7.081) 7.307 2.020 ( 4.818 -0.542 3.394) 5.919 2.060 ( -0.431 -1.076 0.919) 1.480 2.211 ( 13.047 1.961 3.041) 13.540 2.246 ( -0.713 -3.235 6.995) 7.740 2.272 ( -1.551 -2.737 5.879) 6.667 2.482 ( -11.041 1.340 1.915) 11.286 2.722 ( 1.386 1.744 1.256) 2.558 2.752 ( -1.351 2.119 1.080) 2.735 2.880 ( 5.208 -0.370 -2.734) 5.893 2.978 ( -4.273 -0.815 -1.725) 4.680 3.312 ( 6.018 0.753 -2.715) 6.645 3.466 ( -9.421 1.580 -4.680) 10.638 12.618 ( 1.591 -1.192 -0.517) 2.054 12.620 ( 0.106 0.305 0.157) 0.359 12.627 ( 4.682 -4.371 -1.608) 6.604 12.782 ( -9.971 -6.225 -5.017) 12.781 13.481 ( 2.792 2.754 5.202) 6.515 13.491 ( 1.696 2.476 5.702) 6.444 23.015 ( 0.897 0.182 0.313) 0.968 23.032 ( -0.919 0.077 0.052) 0.924 23.210 ( 0.363 0.253 0.193) 0.483 23.212 ( 0.155 0.309 0.211) 0.405 23.381 ( 1.343 1.143 -0.234) 1.779 23.400 ( -0.679 1.606 -0.360) 1.781 23.595 ( 0.671 -0.048 -0.062) 0.675 23.602 ( -0.083 -0.046 -0.165) 0.190 24.056 ( 1.066 0.613 -0.350) 1.279 24.073 ( -0.612 0.618 -0.715) 1.126 46.471 ( 0.467 -0.139 -19.154) 19.160 46.497 ( -2.060 1.067 -17.205) 17.360 47.301 ( 4.866 -8.053 19.094) 21.286 47.414 ( -6.843 -5.152 20.790) 22.486 55.858 ( 0.857 0.628 -0.379) 1.128 55.873 ( -0.738 0.951 -0.274) 1.235 56.234 ( 0.703 0.327 -0.444) 0.893 56.246 ( -0.521 0.409 -0.353) 0.750 ======================= Grid point 101 (25/60) ======================= q-point: ( 0.22 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 8.914 8.914 6.521) 14.193 0.896 ( 10.243 10.243 5.210) 15.394 1.566 ( 3.783 3.783 -4.799) 7.187 1.598 ( 3.798 3.798 -10.272) 11.592 1.644 ( 16.288 16.288 2.570) 23.177 1.667 ( 0.600 0.600 -0.608) 1.044 1.783 ( -0.246 -0.246 0.126) 0.370 1.932 ( 0.886 0.886 4.271) 4.451 2.069 ( 3.039 3.039 9.956) 10.844 2.226 ( -3.451 -3.451 1.130) 5.010 2.311 ( -2.406 -2.406 2.040) 3.967 2.552 ( 3.145 3.145 -7.118) 8.393 2.780 ( -0.518 -0.518 2.923) 3.014 2.792 ( -2.613 -2.613 -0.623) 3.747 2.879 ( -2.339 -2.339 5.944) 6.802 3.074 ( -0.626 -0.626 -0.106) 0.892 3.209 ( -0.642 -0.642 -0.944) 1.310 3.760 ( -3.755 -3.755 -7.439) 9.140 12.472 ( -3.283 -3.283 2.576) 5.310 12.615 ( 0.397 0.397 0.084) 0.568 12.616 ( 0.398 0.398 0.175) 0.589 13.053 ( -9.754 -9.754 -6.817) 15.387 13.353 ( 6.342 6.342 1.788) 9.146 13.396 ( 4.236 4.236 5.075) 7.851 22.993 ( 0.532 0.532 0.795) 1.095 23.058 ( -0.486 -0.486 -0.118) 0.698 23.194 ( 0.631 0.631 -0.014) 0.892 23.203 ( 0.653 0.653 0.159) 0.937 23.336 ( 1.831 1.831 -0.024) 2.590 23.434 ( 1.188 1.188 -0.752) 1.841 23.565 ( 0.587 0.587 -0.022) 0.831 23.593 ( 0.431 0.431 -0.335) 0.695 24.026 ( 1.087 1.087 -0.055) 1.538 24.086 ( 0.582 0.582 -1.555) 1.759 46.479 ( -1.303 -1.303 -18.387) 18.479 46.610 ( 1.901 1.901 -0.585) 2.751 47.061 ( -7.036 -7.036 7.623) 12.535 47.623 ( -7.786 -7.786 24.177) 26.567 55.831 ( 1.050 1.050 -1.068) 1.829 55.921 ( -0.091 -0.091 -1.091) 1.099 56.214 ( 0.672 0.672 -0.903) 1.311 56.267 ( 0.044 0.044 -0.623) 0.626 ======================= Grid point 102 (26/60) ======================= q-point: ( 0.33 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 10.373 7.923 4.495) 13.805 1.105 ( 11.247 8.197 4.068) 14.500 1.534 ( -6.480 4.813 -4.185) 9.092 1.607 ( -0.775 5.519 -3.118) 6.386 1.758 ( 5.073 -2.110 -5.189) 7.558 1.777 ( 1.117 -1.319 -2.139) 2.750 1.940 ( 3.028 1.858 4.673) 5.870 1.991 ( 14.161 9.161 1.489) 16.931 2.107 ( 0.403 -0.534 5.552) 5.592 2.172 ( -1.323 -5.206 5.413) 7.626 2.250 ( -3.919 -5.089 4.711) 7.965 2.618 ( 2.102 4.206 -5.030) 6.886 2.741 ( -1.587 -0.418 0.231) 1.657 2.784 ( 1.044 0.738 0.196) 1.294 2.852 ( -0.446 1.260 2.515) 2.848 3.043 ( -2.845 0.510 -0.910) 3.030 3.222 ( 2.583 -1.210 -1.436) 3.193 3.648 ( -7.594 -1.661 -6.065) 9.860 12.434 ( -0.282 -6.371 1.004) 6.456 12.623 ( 0.336 0.415 0.107) 0.544 12.624 ( 0.316 0.418 0.176) 0.553 12.829 ( -12.229 -11.003 -4.814) 17.140 13.475 ( 5.792 5.435 2.321) 8.275 13.494 ( 4.966 4.808 4.251) 8.115 23.005 ( 0.699 0.445 0.611) 1.030 23.047 ( -0.634 -0.177 0.016) 0.658 23.207 ( 0.668 0.516 -0.056) 0.846 23.214 ( 0.488 0.549 0.107) 0.742 23.375 ( 2.049 1.790 0.021) 2.721 23.444 ( -0.017 1.652 -0.333) 1.685 23.579 ( 0.846 0.192 -0.026) 0.868 23.600 ( 0.259 0.126 -0.186) 0.343 24.049 ( 1.269 1.067 -0.101) 1.661 24.092 ( 0.060 0.711 -0.949) 1.188 46.462 ( -0.246 -0.526 -18.030) 18.039 46.601 ( -2.857 3.907 -5.162) 7.076 47.014 ( 2.133 -11.223 10.001) 15.183 47.452 ( -9.574 -8.105 21.684) 25.051 55.852 ( 1.049 0.769 -0.555) 1.414 55.909 ( -0.942 0.525 -0.664) 1.266 56.228 ( 0.770 0.565 -0.729) 1.201 56.264 ( -0.357 0.313 -0.527) 0.709 ======================= Grid point 103 (27/60) ======================= q-point: ( 0.44 0.22 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 10.504 6.600 1.458) 12.490 1.318 ( 10.027 7.222 2.489) 12.605 1.383 ( -8.373 5.359 -1.122) 10.004 1.511 ( -8.284 6.934 1.212) 10.871 1.819 ( 3.078 -1.715 -3.916) 5.268 1.840 ( 1.806 -3.407 -6.083) 7.202 1.985 ( 2.492 -2.347 2.482) 4.228 2.033 ( -2.801 -1.908 1.079) 3.557 2.154 ( -0.761 -6.449 7.868) 10.202 2.172 ( -2.955 -6.293 5.773) 9.036 2.320 ( 13.957 8.214 1.974) 16.315 2.543 ( -8.755 4.889 0.385) 10.035 2.774 ( 2.824 3.416 0.303) 4.442 2.807 ( -0.156 3.261 0.091) 3.266 2.875 ( 3.771 0.134 -1.779) 4.171 2.967 ( -4.826 -0.013 -2.002) 5.225 3.318 ( 7.215 -0.538 -2.786) 7.753 3.482 ( -9.188 -0.406 -4.524) 10.250 12.474 ( 4.659 -9.048 -0.915) 10.218 12.613 ( -9.417 -10.397 -2.825) 14.309 12.628 ( 0.010 0.293 0.125) 0.319 12.628 ( 0.039 0.300 0.124) 0.327 13.558 ( 2.465 4.912 3.002) 6.262 13.563 ( 1.856 4.736 3.587) 6.224 23.019 ( 0.766 0.297 0.406) 0.916 23.034 ( -0.736 0.088 0.201) 0.768 23.217 ( 0.374 0.462 -0.028) 0.596 23.220 ( 0.088 0.478 0.037) 0.487 23.411 ( 1.604 1.808 0.004) 2.417 23.435 ( -0.902 1.804 -0.098) 2.019 23.594 ( 0.609 0.002 -0.046) 0.611 23.601 ( -0.145 -0.020 -0.098) 0.176 24.072 ( 1.045 1.016 -0.236) 1.476 24.088 ( -0.538 0.895 -0.507) 1.161 46.476 ( 1.777 0.796 -15.834) 15.953 46.530 ( -3.691 2.509 -11.671) 12.496 47.111 ( 7.107 -10.893 14.861) 19.749 47.269 ( -9.075 -9.426 18.534) 22.687 55.871 ( 0.958 0.611 -0.229) 1.159 55.889 ( -1.004 0.626 -0.277) 1.215 56.242 ( 0.689 0.440 -0.512) 0.965 56.254 ( -0.568 0.382 -0.446) 0.817 ======================= Grid point 111 (28/60) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 9.492 9.492 4.891) 14.287 1.270 ( 8.905 8.905 3.485) 13.067 1.625 ( 0.149 0.149 3.198) 3.205 1.642 ( 0.411 0.411 -8.264) 8.284 1.716 ( -0.558 -0.558 -3.731) 3.813 1.771 ( 0.515 0.515 -2.162) 2.281 1.940 ( 0.009 0.009 3.610) 3.610 2.039 ( -3.968 -3.968 10.351) 11.775 2.082 ( -3.699 -3.699 1.060) 5.338 2.134 ( -5.691 -5.691 4.124) 9.044 2.268 ( 13.277 13.277 1.055) 18.806 2.717 ( -1.263 -1.263 -1.348) 2.238 2.720 ( 4.953 4.953 -5.063) 8.643 2.818 ( 2.715 2.715 0.710) 3.905 2.880 ( 1.307 1.307 1.586) 2.435 3.057 ( -0.120 -0.120 -1.239) 1.250 3.202 ( 0.319 0.319 -1.521) 1.586 3.577 ( -5.686 -5.686 -5.254) 9.606 12.329 ( -3.792 -3.792 0.748) 5.415 12.601 ( -11.800 -11.800 -2.775) 16.917 12.630 ( 0.349 0.349 0.113) 0.506 12.631 ( 0.283 0.283 0.182) 0.440 13.581 ( 5.105 5.105 1.445) 7.363 13.591 ( 4.714 4.714 2.786) 7.225 23.015 ( 0.545 0.545 0.581) 0.965 23.043 ( -0.316 -0.316 0.203) 0.491 23.217 ( 0.564 0.564 -0.191) 0.820 23.224 ( 0.421 0.421 -0.023) 0.596 23.412 ( 1.907 1.907 0.178) 2.702 23.465 ( 0.473 0.473 -0.046) 0.670 23.586 ( 0.476 0.476 -0.023) 0.674 23.602 ( 0.066 0.066 -0.097) 0.135 24.072 ( 1.193 1.193 -0.065) 1.689 24.103 ( 0.339 0.339 -0.560) 0.738 46.466 ( 1.069 1.069 -15.063) 15.139 46.667 ( 1.004 1.004 -0.468) 1.495 46.846 ( -4.059 -4.059 5.286) 7.804 47.269 ( -10.302 -10.302 18.694) 23.700 55.866 ( 0.710 0.710 -0.226) 1.029 55.908 ( -0.506 -0.506 -0.444) 0.842 56.239 ( 0.571 0.571 -0.625) 1.021 56.265 ( -0.161 -0.161 -0.529) 0.575 ======================= Grid point 112 (29/60) ======================= q-point: ( 0.44 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 9.216 8.735 3.233) 13.103 1.448 ( 9.239 6.105 2.656) 11.387 1.505 ( -7.683 7.139 0.372) 10.494 1.617 ( -7.182 3.773 1.557) 8.261 1.753 ( 4.290 -4.654 -3.169) 7.079 1.792 ( 0.499 -1.602 -2.835) 3.294 1.948 ( 0.823 -1.787 3.027) 3.610 1.979 ( -1.981 -4.764 3.527) 6.249 2.016 ( -2.541 -6.359 5.174) 8.582 2.036 ( -3.507 -6.977 4.047) 8.795 2.501 ( 10.051 9.390 -0.765) 13.776 2.646 ( -5.240 4.609 -1.614) 7.163 2.833 ( 4.833 2.762 -1.963) 5.903 2.871 ( 1.475 3.438 0.141) 3.744 2.900 ( 2.176 2.399 0.124) 3.241 2.996 ( -5.547 3.468 -1.700) 6.759 3.281 ( 7.233 -3.348 -2.550) 8.368 3.439 ( -8.309 -4.198 -4.062) 10.157 12.307 ( 1.827 -7.433 -0.100) 7.655 12.404 ( -8.006 -10.251 -1.285) 13.070 12.635 ( 0.144 0.351 0.132) 0.402 12.636 ( 0.114 0.344 0.156) 0.395 13.654 ( 2.137 4.652 1.367) 5.299 13.657 ( 1.823 4.531 1.816) 5.211 23.025 ( 0.541 0.313 0.510) 0.807 23.035 ( -0.453 0.016 0.381) 0.592 23.226 ( 0.323 0.465 -0.217) 0.607 23.229 ( 0.075 0.412 -0.148) 0.445 23.444 ( 1.384 1.545 0.232) 2.087 23.464 ( -0.589 1.055 0.157) 1.218 23.595 ( 0.442 0.155 -0.029) 0.469 23.601 ( -0.162 0.019 -0.051) 0.171 24.093 ( 0.880 1.003 -0.099) 1.338 24.104 ( -0.279 0.699 -0.259) 0.796 46.508 ( 3.472 2.749 -10.518) 11.412 46.598 ( -5.507 4.576 -4.960) 8.710 46.903 ( 7.323 -10.266 9.406) 15.732 47.072 ( -9.812 -10.558 14.457) 20.414 55.879 ( 0.723 0.302 -0.083) 0.788 55.894 ( -0.803 -0.081 -0.179) 0.827 56.250 ( 0.509 0.314 -0.506) 0.784 56.259 ( -0.430 0.071 -0.481) 0.649 ======================= Grid point 121 (30/60) ======================= q-point: ( 0.44 0.44 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 8.597 8.597 4.280) 12.889 1.556 ( 5.408 5.408 0.818) 7.691 1.623 ( -0.243 -0.243 1.773) 1.806 1.643 ( -1.460 -1.460 1.308) 2.445 1.688 ( 2.402 2.402 -0.712) 3.471 1.766 ( -1.461 -1.461 0.295) 2.088 1.838 ( -5.194 -5.194 6.177) 9.597 1.867 ( -7.449 -7.449 3.934) 11.244 1.952 ( 0.372 0.372 1.378) 1.475 1.972 ( -1.653 -1.653 0.905) 2.507 2.639 ( 4.520 4.520 -2.254) 6.778 2.685 ( -0.440 -0.440 -2.288) 2.372 2.896 ( 2.715 2.715 -0.762) 3.915 2.914 ( 0.693 0.693 0.266) 1.016 2.978 ( 6.039 6.039 -1.239) 8.629 3.066 ( 0.381 0.381 -2.379) 2.439 3.224 ( 0.518 0.518 -2.036) 2.164 3.326 ( -6.989 -6.989 -3.166) 10.378 12.214 ( -1.753 -1.753 0.029) 2.479 12.249 ( -5.253 -5.253 -0.370) 7.438 12.640 ( 0.138 0.138 0.134) 0.237 12.640 ( 0.126 0.126 0.143) 0.229 13.721 ( 1.907 1.907 0.650) 2.775 13.721 ( 1.810 1.810 0.809) 2.685 23.031 ( 0.238 0.238 0.563) 0.655 23.034 ( -0.111 -0.111 0.519) 0.542 23.233 ( 0.227 0.227 -0.309) 0.445 23.234 ( 0.130 0.130 -0.280) 0.334 23.467 ( 0.801 0.801 0.352) 1.186 23.474 ( 0.074 0.074 0.325) 0.341 23.599 ( 0.182 0.182 -0.025) 0.259 23.601 ( -0.047 -0.047 -0.032) 0.074 24.108 ( 0.552 0.552 -0.023) 0.781 24.112 ( 0.125 0.125 -0.075) 0.192 46.586 ( 5.298 5.298 -4.330) 8.654 46.689 ( 0.226 0.226 -0.130) 0.345 46.745 ( -1.245 -1.245 5.212) 5.502 46.878 ( -9.291 -9.291 9.195) 16.036 55.884 ( 0.232 0.232 -0.019) 0.329 55.890 ( -0.324 -0.324 -0.063) 0.463 56.255 ( 0.206 0.206 -0.469) 0.552 56.258 ( -0.136 -0.136 -0.465) 0.503 ======================= Grid point 162 (31/60) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 0.000 0.000 13.052) 13.052 0.523 ( -0.000 -0.000 13.052) 13.052 1.044 ( 0.000 0.000 25.341) 25.341 1.075 ( -0.000 -0.000 -12.667) 12.667 1.075 ( -0.000 -0.000 -12.667) 12.667 1.746 ( 0.000 0.000 3.664) 3.664 1.836 ( 0.000 0.000 -0.350) 0.350 1.900 ( 0.000 0.000 3.926) 3.926 1.900 ( 0.000 0.000 3.926) 3.926 1.998 ( 0.000 0.000 -22.008) 22.008 2.396 ( 0.000 0.000 1.263) 1.263 2.396 ( -0.000 0.000 1.263) 1.263 2.913 ( -0.000 -0.000 -0.764) 0.764 2.913 ( 0.000 0.000 -0.764) 0.764 3.251 ( 0.000 0.000 -0.478) 0.478 3.251 ( 0.000 0.000 -0.478) 0.478 3.345 ( 0.000 0.000 10.835) 10.835 3.655 ( 0.000 0.000 -4.828) 4.828 12.598 ( 0.000 0.000 0.057) 0.057 12.598 ( 0.000 0.000 0.057) 0.057 12.817 ( 0.000 0.000 13.067) 13.067 13.029 ( -0.000 -0.000 -0.142) 0.142 13.029 ( 0.000 0.000 -0.142) 0.142 13.388 ( 0.000 0.000 -12.811) 12.811 23.008 ( 0.000 0.000 2.181) 2.181 23.092 ( 0.000 0.000 -1.648) 1.648 23.166 ( 0.000 0.000 0.103) 0.103 23.166 ( 0.000 0.000 0.103) 0.103 23.265 ( -0.000 -0.000 0.027) 0.027 23.265 ( 0.000 0.000 0.027) 0.027 23.536 ( 0.000 0.000 -0.010) 0.010 23.536 ( 0.000 0.000 -0.010) 0.010 23.982 ( 0.000 0.000 0.009) 0.009 23.982 ( -0.000 -0.000 0.009) 0.009 46.499 ( 0.000 0.000 -0.060) 0.060 46.499 ( -0.000 -0.000 -0.060) 0.060 47.711 ( -0.000 -0.000 16.500) 16.500 48.334 ( 0.000 0.000 -11.717) 11.717 55.833 ( 0.000 0.000 1.351) 1.351 55.893 ( 0.000 0.000 -1.337) 1.337 56.213 ( 0.000 0.000 0.678) 0.678 56.253 ( 0.000 0.000 -1.144) 1.144 ======================= Grid point 163 (32/60) ======================= q-point: ( 0.11 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 7.098 0.000 11.246) 13.298 0.638 ( 8.731 0.000 12.342) 15.118 1.089 ( 3.630 0.000 -7.468) 8.304 1.162 ( 7.899 0.000 -12.543) 14.823 1.172 ( 11.269 0.000 16.653) 20.108 1.738 ( -0.748 0.000 3.447) 3.528 1.815 ( -1.564 0.000 0.292) 1.591 1.940 ( 3.288 0.000 3.736) 4.977 1.954 ( 4.728 0.000 2.747) 5.468 2.024 ( 3.423 0.000 -19.796) 20.090 2.396 ( -0.038 0.000 1.742) 1.743 2.415 ( 1.610 0.000 0.999) 1.895 2.900 ( -1.456 0.000 -0.626) 1.585 2.904 ( -1.162 0.000 -0.323) 1.206 3.202 ( -4.310 0.000 1.933) 4.724 3.235 ( -2.104 0.000 0.114) 2.107 3.303 ( -3.871 0.000 9.828) 10.563 3.647 ( -1.357 0.000 -7.844) 7.960 12.601 ( 0.282 0.000 0.068) 0.290 12.601 ( 0.282 0.000 0.068) 0.290 12.763 ( -4.387 0.000 10.259) 11.157 13.045 ( 0.756 0.000 -2.181) 2.308 13.119 ( 7.971 0.000 2.093) 8.242 13.372 ( -0.803 0.000 -9.731) 9.764 23.008 ( -0.022 0.000 1.973) 1.973 23.079 ( -1.035 0.000 -1.131) 1.534 23.172 ( 0.568 0.000 0.138) 0.585 23.173 ( 0.639 0.000 0.096) 0.646 23.279 ( 1.369 0.000 0.127) 1.375 23.297 ( 2.570 0.000 -1.127) 2.806 23.542 ( 0.624 0.000 0.022) 0.625 23.546 ( 0.982 0.000 -0.261) 1.016 23.988 ( 0.627 0.000 0.034) 0.628 23.997 ( 1.377 0.000 -0.681) 1.536 46.455 ( -4.332 0.000 -1.607) 4.621 46.462 ( -3.693 0.000 -1.815) 4.115 47.711 ( -0.078 0.000 16.652) 16.652 48.233 ( -8.907 0.000 -4.335) 9.905 55.814 ( -1.365 0.000 1.572) 2.081 55.884 ( -0.826 0.000 -1.447) 1.666 56.203 ( -0.642 0.000 0.762) 0.996 56.248 ( -0.447 0.000 -1.202) 1.283 ======================= Grid point 164 (33/60) ======================= q-point: ( 0.22 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 9.623 0.000 7.814) 12.396 0.787 ( 6.869 0.000 11.703) 13.570 1.167 ( 4.038 0.000 -11.379) 12.074 1.312 ( 5.710 0.000 -12.886) 14.094 1.491 ( 20.234 0.000 15.173) 25.291 1.729 ( 0.360 0.000 2.760) 2.783 1.790 ( -0.790 0.000 0.640) 1.017 2.004 ( 3.219 0.000 3.538) 4.783 2.035 ( 3.416 0.000 -1.522) 3.740 2.159 ( 10.072 0.000 -12.550) 16.092 2.399 ( 0.486 0.000 3.118) 3.156 2.441 ( 0.545 0.000 1.330) 1.438 2.855 ( -3.182 0.000 -0.292) 3.196 2.863 ( -3.021 0.000 0.831) 3.133 3.117 ( -4.051 0.000 2.363) 4.690 3.135 ( -8.227 0.000 5.928) 10.140 3.246 ( -1.612 0.000 2.867) 3.289 3.588 ( -4.901 0.000 -10.119) 11.243 12.608 ( 0.414 0.000 0.097) 0.426 12.608 ( 0.414 0.000 0.097) 0.426 12.679 ( -3.966 0.000 6.877) 7.939 13.005 ( -5.433 0.000 -7.835) 9.535 13.296 ( 9.757 0.000 3.885) 10.502 13.405 ( 4.638 0.000 -1.218) 4.796 23.008 ( 0.103 0.000 1.490) 1.494 23.060 ( -0.910 0.000 -0.783) 1.201 23.186 ( 0.885 0.000 0.223) 0.912 23.188 ( 0.918 0.000 0.132) 0.928 23.311 ( 1.799 0.000 0.188) 1.809 23.341 ( 1.721 0.000 -1.413) 2.227 23.558 ( 1.016 0.000 0.081) 1.019 23.569 ( 1.199 0.000 -0.500) 1.299 24.004 ( 1.018 0.000 0.048) 1.019 24.025 ( 1.307 0.000 -1.318) 1.856 46.347 ( -6.321 0.000 -5.142) 8.148 46.365 ( -6.011 0.000 -5.760) 8.326 47.709 ( 0.005 0.000 16.412) 16.412 48.051 ( -9.081 0.000 4.635) 10.196 55.803 ( 0.342 0.000 0.872) 0.937 55.868 ( -0.749 0.000 -1.418) 1.603 56.199 ( 0.275 0.000 0.440) 0.519 56.240 ( -0.296 0.000 -1.126) 1.165 ======================= Grid point 165 (34/60) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 7.295 0.000 7.003) 10.112 0.949 ( 9.061 0.000 4.208) 9.990 1.226 ( 1.602 0.000 -8.151) 8.307 1.338 ( -2.783 0.000 -10.291) 10.661 1.766 ( 3.169 0.000 0.064) 3.169 1.784 ( 1.265 0.000 1.611) 2.048 1.902 ( 20.293 0.000 10.423) 22.814 2.064 ( 3.113 0.000 2.131) 3.772 2.082 ( 1.482 0.000 0.167) 1.491 2.374 ( 8.687 0.000 -7.864) 11.717 2.417 ( 3.417 0.000 2.015) 3.967 2.422 ( -2.461 0.000 2.366) 3.414 2.790 ( -2.814 0.000 0.174) 2.819 2.803 ( -2.751 0.000 1.124) 2.972 2.947 ( -10.710 0.000 6.388) 12.470 3.044 ( -3.956 0.000 0.156) 3.959 3.230 ( -0.008 0.000 0.308) 0.308 3.466 ( -7.318 0.000 -9.293) 11.828 12.615 ( 0.314 0.000 0.160) 0.352 12.616 ( 0.283 0.000 0.183) 0.337 12.625 ( -1.260 0.000 2.926) 3.186 12.865 ( -8.128 0.000 -8.284) 11.606 13.471 ( 7.888 0.000 5.020) 9.350 13.516 ( 5.758 0.000 3.312) 6.643 23.012 ( 0.299 0.000 0.920) 0.967 23.044 ( -0.760 0.000 -0.507) 0.914 23.203 ( 0.801 0.000 0.310) 0.859 23.205 ( 0.765 0.000 0.224) 0.797 23.343 ( 1.410 0.000 0.021) 1.410 23.364 ( 0.742 0.000 -0.987) 1.235 23.579 ( 0.995 0.000 0.080) 0.998 23.589 ( 0.812 0.000 -0.426) 0.917 24.025 ( 1.033 0.000 -0.058) 1.034 24.044 ( 0.641 0.000 -1.188) 1.350 46.231 ( -5.308 0.000 -8.753) 10.236 46.248 ( -5.636 0.000 -9.480) 11.028 47.714 ( 0.573 0.000 15.099) 15.110 47.898 ( -6.669 0.000 8.882) 11.107 55.822 ( 1.335 0.000 0.160) 1.345 55.859 ( -0.215 0.000 -0.926) 0.951 56.211 ( 0.782 0.000 0.114) 0.790 56.237 ( -0.090 0.000 -0.789) 0.794 ======================= Grid point 166 (35/60) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 7.332 0.000 0.186) 7.334 1.099 ( 5.677 0.000 -0.328) 5.686 1.218 ( -2.160 0.000 -2.946) 3.653 1.241 ( -6.035 0.000 -4.097) 7.295 1.811 ( 1.388 0.000 -0.931) 1.671 1.817 ( 1.275 0.000 -2.023) 2.391 2.103 ( 0.955 0.000 1.655) 1.910 2.105 ( 1.469 0.000 2.835) 3.193 2.275 ( 15.469 0.000 5.778) 16.512 2.373 ( -2.304 0.000 1.619) 2.816 2.379 ( 0.478 0.000 4.306) 4.333 2.535 ( -2.796 0.000 2.585) 3.808 2.756 ( -2.663 0.000 3.272) 4.219 2.761 ( -1.622 0.000 1.125) 1.974 2.809 ( 3.314 0.000 -3.828) 5.063 2.943 ( -6.956 0.000 -3.355) 7.723 3.251 ( 2.368 0.000 -1.925) 3.052 3.331 ( -5.988 0.000 -5.852) 8.373 12.619 ( 0.258 0.000 0.067) 0.266 12.620 ( 0.123 0.000 0.150) 0.194 12.636 ( 2.390 0.000 -1.156) 2.655 12.721 ( -6.292 0.000 -5.309) 8.232 13.583 ( 3.385 0.000 5.437) 6.405 13.596 ( 2.001 0.000 4.980) 5.367 23.020 ( 0.482 0.000 0.359) 0.601 23.030 ( -0.631 0.000 -0.129) 0.644 23.215 ( 0.348 0.000 0.350) 0.493 23.216 ( 0.269 0.000 0.316) 0.415 23.364 ( 0.722 0.000 -0.268) 0.770 23.371 ( -0.010 0.000 -0.593) 0.593 23.594 ( 0.547 0.000 -0.033) 0.548 23.598 ( 0.145 0.000 -0.226) 0.269 24.042 ( 0.678 0.000 -0.339) 0.758 24.049 ( -0.073 0.000 -0.758) 0.761 46.159 ( -1.823 0.000 -11.100) 11.249 46.166 ( -2.526 0.000 -11.420) 11.696 47.737 ( 1.967 0.000 13.144) 13.291 47.795 ( -4.127 0.000 11.150) 11.889 55.845 ( 0.919 0.000 -0.076) 0.922 55.856 ( -0.246 0.000 -0.362) 0.438 56.225 ( 0.665 0.000 -0.105) 0.673 56.234 ( -0.266 0.000 -0.389) 0.472 ======================= Grid point 172 (36/60) ======================= q-point: ( 0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 7.721 7.721 10.744) 15.318 0.699 ( 6.268 6.268 11.307) 14.367 1.180 ( 4.974 4.974 -11.595) 13.562 1.184 ( 5.797 5.797 -10.154) 13.050 1.270 ( 10.115 10.115 16.030) 21.485 1.731 ( -0.581 -0.581 3.391) 3.489 1.808 ( -0.818 -0.818 0.098) 1.162 1.952 ( 1.762 1.762 3.014) 3.910 2.020 ( 5.339 5.339 4.187) 8.634 2.048 ( 2.998 2.998 -18.523) 19.002 2.358 ( -1.973 -1.973 1.196) 3.036 2.458 ( 2.435 2.435 1.721) 3.849 2.874 ( -1.953 -1.953 -0.741) 2.860 2.903 ( -0.928 -0.928 0.464) 1.392 3.151 ( -4.438 -4.438 2.517) 6.762 3.230 ( -1.003 -1.003 -0.548) 1.520 3.258 ( -4.090 -4.090 9.999) 11.551 3.644 ( -0.851 -0.851 -9.347) 9.424 12.603 ( 0.269 0.269 0.062) 0.385 12.604 ( 0.285 0.285 0.107) 0.417 12.719 ( -3.916 -3.916 8.511) 10.155 13.090 ( 0.204 0.204 -2.318) 2.336 13.146 ( 5.428 5.428 0.514) 7.694 13.364 ( 0.253 0.253 -5.777) 5.788 23.008 ( 0.033 0.033 1.805) 1.806 23.071 ( -0.668 -0.668 -0.948) 1.338 23.175 ( 0.396 0.396 0.093) 0.568 23.180 ( 0.636 0.636 0.134) 0.909 23.281 ( 0.892 0.892 -0.038) 1.263 23.334 ( 2.530 2.530 -1.233) 3.784 23.544 ( 0.406 0.406 -0.016) 0.575 23.557 ( 0.855 0.855 -0.299) 1.245 23.993 ( 0.570 0.570 -0.011) 0.807 24.011 ( 1.221 1.221 -0.984) 1.988 46.352 ( -5.591 -5.591 -5.132) 9.427 46.529 ( 1.468 1.468 -0.284) 2.095 47.614 ( -7.581 -7.581 13.818) 17.490 48.200 ( -3.849 -3.849 2.517) 5.997 55.801 ( -0.708 -0.708 1.208) 1.569 55.888 ( 0.001 0.001 -1.564) 1.564 56.197 ( -0.338 -0.338 0.552) 0.730 56.248 ( -0.067 -0.067 -1.130) 1.134 ======================= Grid point 173 (37/60) ======================= q-point: ( 0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 7.269 4.973 9.907) 13.256 0.861 ( 8.836 8.051 8.811) 14.850 1.244 ( 3.388 6.974 -10.866) 13.348 1.333 ( 6.072 2.147 -12.154) 13.755 1.561 ( 18.533 7.460 13.170) 23.929 1.724 ( 0.321 -0.498 2.930) 2.989 1.789 ( -0.893 -0.130 0.114) 0.910 1.988 ( 1.792 0.084 2.012) 2.696 2.119 ( 3.418 6.195 2.878) 7.638 2.164 ( 9.241 1.023 -12.815) 15.833 2.337 ( 0.254 -4.288 2.081) 4.772 2.489 ( 0.330 2.649 2.427) 3.607 2.827 ( -2.862 -2.149 -0.469) 3.610 2.863 ( -3.065 -0.743 1.510) 3.496 3.051 ( -5.927 -4.657 2.544) 7.955 3.149 ( -5.707 -0.663 6.231) 8.476 3.217 ( -0.934 -2.112 0.474) 2.357 3.597 ( -4.175 0.375 -10.094) 10.930 12.610 ( 0.225 0.068 0.339) 0.413 12.611 ( 0.373 0.188 0.190) 0.459 12.638 ( -3.830 -3.640 5.593) 7.694 13.007 ( -7.574 -1.300 -7.500) 10.738 13.306 ( 9.397 1.735 2.254) 9.818 13.419 ( 5.192 1.897 1.331) 5.685 23.009 ( 0.163 0.143 1.402) 1.418 23.057 ( -0.708 -0.221 -0.714) 1.030 23.186 ( 0.785 0.147 0.090) 0.804 23.195 ( 0.811 0.519 0.178) 0.979 23.310 ( 1.885 0.591 -0.062) 1.976 23.375 ( 1.553 2.517 -1.032) 3.132 23.558 ( 0.957 0.079 -0.009) 0.961 23.575 ( 0.961 0.547 -0.361) 1.163 24.009 ( 1.046 0.529 -0.021) 1.172 24.036 ( 1.174 0.998 -1.258) 1.989 46.250 ( -4.815 -4.460 -8.493) 10.734 46.493 ( -5.175 7.236 -2.227) 9.171 47.509 ( -2.267 -15.840 11.696) 19.820 48.083 ( -7.909 -0.188 9.579) 12.424 55.803 ( 0.879 0.292 0.430) 1.021 55.881 ( -0.544 0.944 -1.522) 1.872 56.198 ( 0.422 -0.016 0.183) 0.461 56.246 ( -0.150 0.407 -0.973) 1.065 ======================= Grid point 174 (38/60) ======================= q-point: ( 0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 7.236 4.999 7.096) 11.301 1.035 ( 8.905 7.892 4.533) 12.733 1.289 ( 0.603 5.494 -7.598) 9.395 1.383 ( -0.796 4.778 -9.659) 10.806 1.753 ( 2.846 -1.224 0.426) 3.128 1.778 ( 0.444 -0.548 0.650) 0.959 1.938 ( 18.306 3.865 8.610) 20.596 2.027 ( 2.412 -1.468 2.188) 3.572 2.142 ( 0.011 3.069 1.735) 3.526 2.340 ( 3.611 -1.829 -1.473) 4.308 2.385 ( 6.265 -2.770 -0.303) 6.857 2.470 ( -0.481 2.935 0.009) 2.974 2.774 ( -2.342 -1.647 0.286) 2.878 2.804 ( -2.576 -0.059 1.208) 2.846 2.917 ( -7.720 -2.252 3.667) 8.839 3.045 ( -5.323 -0.282 1.460) 5.526 3.213 ( 0.763 -1.261 -0.887) 1.720 3.488 ( -6.846 1.549 -8.664) 11.150 12.578 ( -1.505 -4.461 2.646) 5.401 12.618 ( 0.367 0.247 0.120) 0.458 12.620 ( 0.286 0.313 0.172) 0.457 12.838 ( -9.168 -3.326 -7.285) 12.173 13.477 ( 7.778 0.963 3.719) 8.675 13.530 ( 5.472 1.571 3.885) 6.893 23.014 ( 0.335 0.234 0.904) 0.992 23.044 ( -0.649 0.056 -0.439) 0.785 23.202 ( 0.790 0.007 0.137) 0.802 23.209 ( 0.625 0.325 0.223) 0.739 23.346 ( 1.791 0.852 -0.122) 1.987 23.393 ( 0.405 2.317 -0.622) 2.433 23.578 ( 1.000 -0.043 0.005) 1.001 23.591 ( 0.651 0.230 -0.302) 0.754 24.030 ( 1.095 0.593 -0.099) 1.249 24.053 ( 0.572 0.872 -1.058) 1.485 46.176 ( -2.570 -1.775 -10.608) 11.058 46.359 ( -7.764 7.520 -6.164) 12.443 47.524 ( 3.260 -15.373 11.372) 19.398 47.915 ( -9.005 -1.660 11.777) 14.918 55.828 ( 1.482 0.664 0.055) 1.625 55.872 ( -0.367 1.097 -1.024) 1.545 56.211 ( 0.865 0.130 -0.045) 0.875 56.243 ( -0.167 0.472 -0.710) 0.869 ======================= Grid point 175 (39/60) ======================= q-point: ( 0.44 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 6.889 4.659 1.756) 8.500 1.180 ( 4.008 7.109 -1.122) 8.238 1.261 ( -1.427 4.857 -1.210) 5.204 1.328 ( -4.377 7.899 -3.997) 9.876 1.797 ( 1.265 -1.283 -1.059) 2.090 1.801 ( 1.349 -1.457 -1.916) 2.759 2.069 ( 2.037 -2.404 1.296) 3.407 2.096 ( -0.612 -1.509 2.256) 2.782 2.300 ( 11.835 2.078 5.069) 13.042 2.357 ( 2.685 -1.974 4.988) 5.999 2.373 ( -2.373 -1.019 3.257) 4.157 2.537 ( -3.136 0.439 2.183) 3.846 2.749 ( 0.682 -0.502 1.037) 1.339 2.771 ( -0.698 0.893 0.491) 1.236 2.819 ( 0.673 1.299 -2.003) 2.480 2.929 ( -6.963 -1.153 -3.198) 7.748 3.253 ( 3.603 0.298 -2.543) 4.420 3.353 ( -6.566 1.711 -5.653) 8.831 12.587 ( 2.581 -4.738 -0.975) 5.483 12.624 ( 0.153 0.240 0.140) 0.317 12.624 ( 0.113 0.300 0.140) 0.349 12.679 ( -6.796 -4.454 -4.574) 9.324 13.588 ( 3.453 0.748 4.521) 5.738 13.604 ( 1.746 0.978 4.619) 5.034 23.022 ( 0.479 0.264 0.396) 0.675 23.032 ( -0.579 0.210 -0.064) 0.619 23.214 ( 0.414 0.010 0.199) 0.459 23.217 ( 0.148 0.132 0.234) 0.307 23.376 ( 1.219 1.363 -0.224) 1.842 23.392 ( -0.479 1.896 -0.368) 1.990 23.593 ( 0.574 -0.047 -0.050) 0.578 23.598 ( 0.068 0.032 -0.173) 0.189 24.049 ( 0.745 0.697 -0.319) 1.069 24.057 ( -0.132 0.791 -0.670) 1.045 46.161 ( 1.223 1.585 -11.014) 11.194 46.226 ( -5.421 4.904 -9.479) 11.970 47.616 ( 5.992 -10.764 11.532) 16.875 47.750 ( -7.912 -5.734 11.845) 15.355 55.852 ( 0.992 0.718 -0.068) 1.227 55.865 ( -0.413 0.876 -0.410) 1.051 56.227 ( 0.737 0.207 -0.188) 0.788 56.238 ( -0.375 0.325 -0.407) 0.642 ======================= Grid point 182 (40/60) ======================= q-point: ( 0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( 7.395 7.395 8.719) 13.616 1.033 ( 9.101 9.101 8.101) 15.208 1.364 ( 3.599 3.599 -11.367) 12.455 1.409 ( 6.232 6.232 -9.096) 12.665 1.712 ( -0.430 -0.430 3.070) 3.130 1.777 ( 14.315 14.315 9.158) 22.220 1.783 ( -0.513 -0.513 -0.128) 0.737 1.999 ( 0.455 0.455 2.202) 2.294 2.211 ( 4.570 4.570 -3.479) 7.340 2.250 ( 5.181 5.181 -0.579) 7.350 2.250 ( -3.495 -3.495 1.049) 5.053 2.517 ( -0.005 -0.005 2.670) 2.670 2.778 ( -2.722 -2.722 -0.664) 3.906 2.834 ( -1.963 -1.963 1.704) 3.257 2.959 ( -4.449 -4.449 1.806) 6.545 3.109 ( -2.840 -2.840 4.187) 5.802 3.188 ( -0.970 -0.970 -0.984) 1.688 3.580 ( -2.514 -2.514 -9.450) 10.097 12.544 ( -4.896 -4.896 4.298) 8.149 12.617 ( 0.413 0.413 0.082) 0.590 12.620 ( 0.356 0.356 0.150) 0.525 12.910 ( -8.428 -8.428 -6.831) 13.737 13.390 ( 6.572 6.572 1.596) 9.430 13.485 ( 4.704 4.704 3.391) 7.467 23.014 ( 0.293 0.293 1.170) 1.241 23.052 ( -0.313 -0.313 -0.530) 0.690 23.193 ( 0.533 0.533 -0.030) 0.754 23.206 ( 0.614 0.614 0.157) 0.882 23.336 ( 1.909 1.909 -0.009) 2.700 23.418 ( 1.700 1.700 -0.686) 2.501 23.564 ( 0.585 0.585 -0.024) 0.827 23.586 ( 0.589 0.589 -0.252) 0.870 24.025 ( 1.065 1.065 -0.053) 1.507 24.057 ( 1.062 1.062 -1.106) 1.865 46.185 ( -2.210 -2.210 -10.222) 10.689 46.597 ( 1.826 1.826 -0.585) 2.648 47.239 ( -9.422 -9.422 8.087) 15.587 48.001 ( -7.956 -7.956 12.511) 16.826 55.819 ( 1.275 1.275 0.088) 1.805 55.892 ( 0.159 0.159 -1.589) 1.604 56.203 ( 0.564 0.564 -0.103) 0.804 56.251 ( 0.145 0.145 -0.826) 0.851 ======================= Grid point 183 (41/60) ======================= q-point: ( 0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 7.546 8.244 6.756) 13.059 1.205 ( 8.709 8.805 5.532) 13.564 1.399 ( -0.091 5.711 -7.250) 9.229 1.507 ( 2.936 6.889 -7.570) 10.648 1.723 ( 1.883 -1.847 1.464) 3.017 1.768 ( -0.762 -0.343 0.114) 0.843 2.002 ( 0.895 -0.178 1.458) 1.720 2.065 ( 11.065 7.816 5.748) 14.716 2.167 ( -0.317 -0.203 1.992) 2.027 2.304 ( 1.089 -3.167 5.589) 6.516 2.326 ( 1.562 -2.573 0.673) 3.085 2.522 ( 2.909 2.860 -3.196) 5.182 2.730 ( -2.147 -2.540 -0.522) 3.366 2.803 ( -0.823 0.356 0.791) 1.196 2.893 ( -2.376 0.058 1.384) 2.750 3.037 ( -5.031 -0.157 0.771) 5.092 3.190 ( 1.589 -1.312 -1.504) 2.551 3.499 ( -5.697 -0.839 -7.793) 9.690 12.467 ( -2.607 -6.535 2.222) 7.379 12.625 ( 0.367 0.413 0.104) 0.562 12.627 ( 0.289 0.363 0.089) 0.472 12.722 ( -10.078 -8.476 -5.181) 14.151 13.524 ( 6.579 3.962 2.147) 7.974 13.580 ( 4.500 3.449 3.578) 6.705 23.021 ( 0.409 0.401 0.851) 1.026 23.045 ( -0.376 0.051 -0.246) 0.453 23.205 ( 0.668 0.311 -0.071) 0.740 23.217 ( 0.416 0.406 0.111) 0.592 23.376 ( 2.067 1.998 0.036) 2.875 23.437 ( 0.345 1.996 -0.319) 2.051 23.579 ( 0.838 0.192 -0.027) 0.860 23.596 ( 0.366 0.252 -0.169) 0.475 24.047 ( 1.179 1.116 -0.092) 1.626 24.073 ( 0.554 1.097 -0.804) 1.468 46.170 ( 0.843 1.203 -10.310) 10.414 46.522 ( -8.326 9.086 -2.644) 12.604 47.206 ( 5.017 -16.362 7.833) 18.821 47.805 ( -11.599 -9.342 12.532) 19.464 55.845 ( 1.365 1.063 0.108) 1.733 55.890 ( -0.310 0.620 -1.136) 1.331 56.217 ( 0.852 0.499 -0.235) 1.015 56.251 ( -0.195 0.294 -0.665) 0.753 ======================= Grid point 184 (42/60) ======================= q-point: ( 0.44 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 6.362 8.309 3.285) 10.968 1.329 ( -0.871 8.180 -1.141) 8.305 1.392 ( 4.475 7.574 1.628) 8.947 1.499 ( -3.818 8.596 -2.837) 9.825 1.765 ( 1.637 -1.940 -1.425) 2.911 1.773 ( 0.964 -1.125 -0.616) 1.605 2.023 ( 1.287 -2.180 1.274) 2.834 2.058 ( -2.765 -2.195 1.229) 3.738 2.280 ( -1.384 -5.565 4.647) 7.381 2.290 ( -1.738 -5.561 4.543) 7.388 2.386 ( 11.724 4.158 4.738) 13.311 2.559 ( -4.236 2.012 0.823) 4.761 2.744 ( 5.628 0.226 -3.329) 6.543 2.808 ( 0.679 3.142 0.456) 3.247 2.860 ( -1.060 2.673 0.278) 2.889 2.917 ( -6.809 0.467 -2.539) 7.282 3.254 ( 5.037 -0.561 -2.988) 5.883 3.373 ( -6.870 -0.042 -5.430) 8.757 12.460 ( 2.104 -7.963 -0.332) 8.244 12.550 ( -7.145 -8.611 -2.955) 11.573 12.630 ( 0.173 0.413 0.126) 0.465 12.631 ( 0.069 0.424 0.158) 0.458 13.621 ( 3.156 2.753 2.785) 5.029 13.639 ( 1.292 2.650 3.277) 4.408 23.029 ( 0.454 0.417 0.484) 0.784 23.038 ( -0.434 0.303 0.105) 0.539 23.216 ( 0.440 0.211 -0.035) 0.489 23.221 ( 0.001 0.253 0.038) 0.255 23.411 ( 1.540 2.095 0.016) 2.600 23.433 ( -0.720 2.116 -0.089) 2.237 23.593 ( 0.568 0.023 -0.047) 0.571 23.599 ( -0.069 0.051 -0.098) 0.130 24.067 ( 0.825 1.170 -0.223) 1.448 24.077 ( -0.165 1.164 -0.472) 1.267 46.223 ( 4.698 4.799 -8.902) 11.152 46.350 ( -8.340 7.905 -6.170) 13.043 47.363 ( 10.138 -14.752 9.404) 20.220 47.576 ( -11.776 -11.798 11.167) 20.064 55.868 ( 0.936 0.755 0.005) 1.203 55.882 ( -0.550 0.678 -0.451) 0.983 56.233 ( 0.730 0.358 -0.320) 0.874 56.244 ( -0.464 0.302 -0.469) 0.726 ======================= Grid point 192 (43/60) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 8.800 8.800 6.051) 13.839 1.360 ( 7.429 7.429 5.106) 11.681 1.500 ( 3.958 3.958 -6.040) 8.235 1.612 ( 3.492 3.492 -5.478) 7.375 1.693 ( -0.297 -0.297 2.689) 2.721 1.761 ( -0.527 -0.527 0.535) 0.918 1.995 ( -0.371 -0.371 1.799) 1.874 2.104 ( -3.775 -3.775 0.916) 5.417 2.212 ( -1.903 -1.903 5.312) 5.955 2.225 ( -4.840 -4.840 5.090) 8.529 2.315 ( 7.352 7.352 3.580) 10.996 2.606 ( 5.966 5.966 -5.783) 10.229 2.686 ( -1.951 -1.951 -1.464) 3.124 2.832 ( 2.540 2.540 0.521) 3.630 2.906 ( 0.817 0.817 1.121) 1.610 3.033 ( -1.327 -1.327 -0.908) 2.085 3.167 ( -0.035 -0.035 -1.614) 1.615 3.449 ( -4.303 -4.303 -6.532) 8.928 12.352 ( -4.692 -4.692 1.435) 6.789 12.535 ( -9.802 -9.802 -3.265) 14.242 12.633 ( 0.365 0.365 0.111) 0.528 12.635 ( 0.262 0.262 0.179) 0.412 13.613 ( 4.668 4.668 1.403) 6.749 13.650 ( 3.455 3.455 2.588) 5.529 23.029 ( 0.452 0.452 0.744) 0.980 23.046 ( -0.053 -0.053 0.027) 0.080 23.213 ( 0.479 0.479 -0.193) 0.704 23.223 ( 0.267 0.267 -0.024) 0.379 23.416 ( 2.028 2.028 0.178) 2.873 23.464 ( 0.762 0.762 -0.039) 1.079 23.585 ( 0.477 0.477 -0.025) 0.675 23.600 ( 0.133 0.133 -0.093) 0.210 24.071 ( 1.208 1.208 -0.060) 1.710 24.091 ( 0.715 0.715 -0.502) 1.129 46.225 ( 4.524 4.524 -8.441) 10.592 46.657 ( 1.189 1.189 -0.468) 1.745 46.966 ( -4.670 -4.670 5.444) 8.559 47.582 ( -13.167 -13.167 11.469) 21.870 55.865 ( 0.876 0.876 0.199) 1.254 55.895 ( -0.086 -0.086 -0.844) 0.852 56.229 ( 0.617 0.617 -0.333) 0.934 56.253 ( -0.092 -0.092 -0.608) 0.622 ======================= Grid point 193 (44/60) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 6.040 10.020 4.305) 12.467 1.493 ( 2.606 7.622 0.962) 8.113 1.519 ( 1.866 6.304 1.297) 6.701 1.617 ( -3.262 2.975 -2.230) 4.946 1.737 ( 3.455 -0.564 0.977) 3.634 1.762 ( 0.682 0.098 0.426) 0.810 1.989 ( -0.263 -1.248 1.383) 1.881 2.017 ( -3.944 -1.911 1.065) 4.511 2.133 ( -2.813 -9.222 4.749) 10.747 2.143 ( -3.005 -9.010 5.460) 10.955 2.492 ( 8.245 5.930 0.017) 10.156 2.612 ( -4.340 2.725 -1.477) 5.333 2.769 ( 8.492 3.028 -3.659) 9.731 2.879 ( 0.722 3.599 0.399) 3.693 2.909 ( -0.389 2.402 0.647) 2.518 2.958 ( -5.242 3.423 -1.870) 6.534 3.222 ( 5.284 -2.802 -2.789) 6.600 3.342 ( -6.458 -3.310 -4.788) 8.694 12.308 ( 0.429 -7.030 0.151) 7.045 12.374 ( -6.318 -8.846 -1.457) 10.967 12.638 ( 0.169 0.350 0.129) 0.410 12.639 ( 0.087 0.332 0.151) 0.375 13.684 ( 2.363 3.354 1.332) 4.313 13.697 ( 1.051 2.972 1.757) 3.609 23.037 ( 0.378 0.401 0.565) 0.789 23.043 ( -0.221 0.227 0.316) 0.448 23.222 ( 0.355 0.308 -0.210) 0.515 23.226 ( -0.042 0.227 -0.143) 0.272 23.449 ( 1.373 1.743 0.224) 2.230 23.467 ( -0.432 1.299 0.154) 1.378 23.595 ( 0.427 0.167 -0.030) 0.460 23.600 ( -0.127 0.054 -0.051) 0.147 24.090 ( 0.780 1.141 -0.091) 1.385 24.098 ( -0.024 0.957 -0.240) 0.987 46.346 ( 7.981 7.908 -5.575) 12.542 46.526 ( -10.221 10.076 -2.328) 14.540 47.074 ( 11.356 -14.642 6.776) 19.730 47.320 ( -13.606 -14.250 9.342) 21.806 55.879 ( 0.620 0.383 0.060) 0.731 55.889 ( -0.443 0.093 -0.325) 0.557 56.240 ( 0.522 0.311 -0.396) 0.725 56.248 ( -0.358 0.073 -0.496) 0.616 ======================= Grid point 202 (45/60) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 2.942 2.942 0.353) 4.175 1.610 ( -1.187 -1.187 -1.048) 1.979 1.610 ( 8.384 8.384 4.853) 12.812 1.690 ( 5.974 5.974 0.436) 8.460 1.728 ( 0.323 0.323 4.558) 4.581 1.782 ( 1.478 1.478 1.113) 2.369 1.950 ( -7.562 -7.562 4.435) 11.577 1.964 ( -7.584 -7.584 4.845) 11.769 1.979 ( -0.422 -0.422 1.097) 1.249 1.991 ( -1.705 -1.705 0.813) 2.545 2.588 ( 3.672 3.672 -2.448) 5.740 2.631 ( -0.810 -0.810 -2.639) 2.877 2.866 ( 5.645 5.645 -1.956) 8.219 2.920 ( 0.179 0.179 0.284) 0.380 2.961 ( 3.085 3.085 -0.217) 4.369 3.011 ( 0.099 0.099 -2.775) 2.778 3.177 ( 0.309 0.309 -2.198) 2.241 3.252 ( -5.474 -5.474 -3.566) 8.523 12.216 ( -2.002 -2.002 0.106) 2.834 12.240 ( -4.456 -4.456 -0.439) 6.317 12.643 ( 0.145 0.145 0.133) 0.244 12.643 ( 0.114 0.114 0.141) 0.214 13.735 ( 1.599 1.599 0.643) 2.350 13.739 ( 1.145 1.145 0.800) 1.806 23.043 ( 0.229 0.229 0.580) 0.664 23.045 ( 0.017 0.017 0.493) 0.494 23.227 ( 0.194 0.194 -0.288) 0.398 23.228 ( 0.037 0.037 -0.261) 0.266 23.475 ( 0.853 0.853 0.328) 1.250 23.481 ( 0.184 0.184 0.303) 0.400 23.599 ( 0.180 0.180 -0.025) 0.256 23.601 ( -0.034 -0.034 -0.032) 0.058 24.108 ( 0.574 0.574 -0.016) 0.812 24.111 ( 0.264 0.264 -0.065) 0.379 46.524 ( 10.381 10.381 -1.951) 14.809 46.686 ( 0.363 0.363 -0.130) 0.530 46.860 ( -1.149 -1.149 5.196) 5.444 47.047 ( -13.617 -13.617 6.771) 20.413 55.884 ( 0.199 0.199 0.020) 0.283 55.888 ( -0.178 -0.178 -0.120) 0.279 56.245 ( 0.207 0.207 -0.430) 0.520 56.248 ( -0.108 -0.108 -0.467) 0.491 ======================= Grid point 243 (46/60) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( -0.000 -0.000 0.000) 0.000 0.736 ( -0.000 -0.000 0.000) 0.000 0.866 ( -0.000 -0.000 -0.000) 0.000 0.866 ( 0.000 0.000 -0.000) 0.000 1.538 ( 0.000 0.000 -23.928) 23.928 1.538 ( 0.000 0.000 23.928) 23.928 1.809 ( 0.000 0.000 -2.368) 2.368 1.809 ( 0.000 0.000 2.368) 2.368 1.940 ( -0.000 -0.000 0.000) 0.000 1.940 ( -0.000 -0.000 0.000) 0.000 2.411 ( 0.000 0.000 0.000) 0.000 2.411 ( 0.000 0.000 0.000) 0.000 2.904 ( -0.000 -0.000 0.000) 0.000 2.904 ( 0.000 0.000 0.000) 0.000 3.246 ( 0.000 0.000 0.000) 0.000 3.246 ( -0.000 -0.000 0.000) 0.000 3.531 ( 0.000 0.000 -7.702) 7.702 3.531 ( 0.000 0.000 7.702) 7.702 12.599 ( 0.000 0.000 0.000) 0.000 12.599 ( 0.000 0.000 0.000) 0.000 13.027 ( 0.000 0.000 0.000) 0.000 13.027 ( 0.000 0.000 0.000) 0.000 13.104 ( 0.000 0.000 -14.952) 14.952 13.104 ( 0.000 0.000 14.952) 14.952 23.053 ( 0.000 0.000 -2.199) 2.199 23.053 ( 0.000 0.000 2.199) 2.199 23.167 ( 0.000 0.000 -0.000) 0.000 23.167 ( -0.000 0.000 -0.000) 0.000 23.265 ( 0.000 0.000 0.000) 0.000 23.265 ( 0.000 0.000 0.000) 0.000 23.536 ( 0.000 0.000 0.000) 0.000 23.536 ( -0.000 -0.000 0.000) 0.000 23.982 ( 0.000 0.000 0.000) 0.000 23.982 ( -0.000 -0.000 0.000) 0.000 46.498 ( 0.000 0.000 0.000) 0.000 46.498 ( -0.000 -0.000 0.000) 0.000 48.049 ( -0.000 -0.000 -16.291) 16.291 48.049 ( 0.000 0.000 16.291) 16.291 55.864 ( -0.000 -0.000 -1.577) 1.577 55.864 ( 0.000 0.000 1.577) 1.577 56.231 ( 0.000 0.000 -1.047) 1.047 56.231 ( 0.000 0.000 1.047) 1.047 ======================= Grid point 245 (47/60) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 6.889 0.000 -6.857) 9.719 0.820 ( 6.889 0.000 6.857) 9.719 0.922 ( 5.591 0.000 -7.500) 9.354 0.922 ( 5.591 0.000 7.500) 9.354 1.599 ( 6.643 0.000 -21.605) 22.603 1.599 ( 6.643 0.000 21.605) 22.603 1.798 ( -0.835 0.000 -1.891) 2.067 1.798 ( -0.835 0.000 1.891) 2.067 1.983 ( 3.827 0.000 -0.144) 3.830 1.983 ( 3.827 0.000 0.144) 3.830 2.421 ( 1.026 0.000 -0.142) 1.036 2.421 ( 1.026 0.000 0.142) 1.036 2.895 ( -1.093 0.000 -0.062) 1.094 2.895 ( -1.093 0.000 0.062) 1.094 3.225 ( -2.264 0.000 -0.463) 2.311 3.225 ( -2.264 0.000 0.463) 2.311 3.489 ( -4.074 0.000 -8.315) 9.259 3.489 ( -4.074 0.000 8.315) 9.259 12.602 ( 0.294 0.000 -0.000) 0.294 12.602 ( 0.294 0.000 0.000) 0.294 12.957 ( -5.454 0.000 -6.560) 8.531 12.957 ( -5.454 0.000 6.560) 8.531 13.196 ( 7.488 0.000 -5.727) 9.427 13.196 ( 7.488 0.000 5.727) 9.427 23.047 ( -0.483 0.000 -1.896) 1.957 23.047 ( -0.483 0.000 1.896) 1.957 23.173 ( 0.624 0.000 -0.004) 0.624 23.173 ( 0.624 0.000 0.004) 0.624 23.284 ( 1.700 0.000 -0.161) 1.707 23.284 ( 1.700 0.000 0.161) 1.707 23.543 ( 0.727 0.000 -0.035) 0.727 23.543 ( 0.727 0.000 0.035) 0.727 23.990 ( 0.772 0.000 -0.116) 0.780 23.990 ( 0.772 0.000 0.116) 0.780 46.442 ( -5.569 0.000 -0.010) 5.569 46.442 ( -5.569 0.000 0.010) 5.569 48.031 ( -1.805 0.000 -12.524) 12.654 48.031 ( -1.805 0.000 12.524) 12.654 55.851 ( -1.106 0.000 -1.703) 2.031 55.851 ( -1.106 0.000 1.703) 2.031 56.223 ( -0.570 0.000 -1.123) 1.259 56.223 ( -0.570 0.000 1.123) 1.259 ======================= Grid point 247 (48/60) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 6.118 0.000 -10.076) 11.788 0.948 ( 6.118 0.000 10.076) 11.788 1.043 ( 5.754 0.000 -13.429) 14.610 1.043 ( 5.754 0.000 13.429) 14.610 1.766 ( 3.481 0.000 -2.078) 4.054 1.766 ( 3.481 0.000 2.078) 4.054 1.823 ( 10.496 0.000 -12.116) 16.030 1.823 ( 10.496 0.000 12.116) 16.030 2.058 ( 3.556 0.000 -1.282) 3.779 2.058 ( 3.556 0.000 1.282) 3.779 2.445 ( 1.126 0.000 -0.386) 1.190 2.445 ( 1.126 0.000 0.386) 1.190 2.858 ( -2.696 0.000 -0.305) 2.713 2.858 ( -2.696 0.000 0.305) 2.713 3.157 ( -4.797 0.000 -0.724) 4.851 3.157 ( -4.797 0.000 0.724) 4.851 3.391 ( -5.541 0.000 -8.942) 10.520 3.391 ( -5.541 0.000 8.942) 10.520 12.609 ( 0.433 0.000 -0.000) 0.433 12.609 ( 0.433 0.000 0.000) 0.433 12.837 ( -6.614 0.000 -7.985) 10.368 12.837 ( -6.614 0.000 7.985) 10.368 13.365 ( 9.524 0.000 -2.273) 9.792 13.365 ( 9.524 0.000 2.273) 9.792 23.038 ( -0.480 0.000 -1.368) 1.450 23.038 ( -0.480 0.000 1.368) 1.450 23.189 ( 0.950 0.000 -0.015) 0.951 23.189 ( 0.950 0.000 0.015) 0.951 23.319 ( 1.796 0.000 -0.377) 1.835 23.319 ( 1.796 0.000 0.377) 1.835 23.561 ( 1.092 0.000 -0.156) 1.104 23.561 ( 1.092 0.000 0.156) 1.104 24.009 ( 1.075 0.000 -0.358) 1.133 24.009 ( 1.075 0.000 0.358) 1.133 46.302 ( -8.302 0.000 -0.043) 8.302 46.302 ( -8.302 0.000 0.043) 8.302 47.984 ( -2.935 0.000 -6.972) 7.564 47.984 ( -2.935 0.000 6.972) 7.564 55.834 ( -0.395 0.000 -1.681) 1.727 55.834 ( -0.395 0.000 1.681) 1.727 56.216 ( -0.058 0.000 -1.035) 1.037 56.216 ( -0.058 0.000 1.035) 1.037 ======================= Grid point 249 (49/60) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 3.570 0.000 -2.210) 4.199 1.045 ( 3.570 0.000 2.210) 4.199 1.131 ( 3.682 0.000 -6.600) 7.558 1.131 ( 3.682 0.000 6.600) 7.558 1.784 ( 0.901 0.000 -0.896) 1.271 1.784 ( 0.901 0.000 0.896) 1.271 2.071 ( 6.435 0.000 -1.326) 6.570 2.071 ( 6.435 0.000 1.326) 6.570 2.165 ( 12.777 0.000 -10.710) 16.672 2.165 ( 12.777 0.000 10.710) 16.672 2.447 ( -1.222 0.000 -0.000) 1.222 2.447 ( -1.222 0.000 0.000) 1.222 2.802 ( -2.556 0.000 -0.689) 2.647 2.802 ( -2.556 0.000 0.689) 2.647 3.035 ( -8.091 0.000 -1.092) 8.164 3.035 ( -8.091 0.000 1.092) 8.164 3.295 ( -3.924 0.000 -6.040) 7.203 3.295 ( -3.924 0.000 6.040) 7.203 12.617 ( 0.364 0.000 -0.000) 0.364 12.617 ( 0.364 0.000 0.000) 0.364 12.718 ( -5.367 0.000 -5.865) 7.950 12.718 ( -5.367 0.000 5.865) 7.950 13.538 ( 7.780 0.000 -0.963) 7.839 13.538 ( 7.780 0.000 0.963) 7.839 23.030 ( -0.304 0.000 -0.833) 0.887 23.030 ( -0.304 0.000 0.833) 0.887 23.207 ( 0.836 0.000 -0.018) 0.836 23.207 ( 0.836 0.000 0.018) 0.836 23.348 ( 1.123 0.000 -0.287) 1.159 23.348 ( 1.123 0.000 0.287) 1.159 23.582 ( 0.930 0.000 -0.199) 0.951 23.582 ( 0.930 0.000 0.199) 0.951 24.028 ( 0.862 0.000 -0.381) 0.943 24.028 ( 0.862 0.000 0.381) 0.943 46.147 ( -7.148 0.000 -0.053) 7.149 46.147 ( -7.148 0.000 0.053) 7.149 47.927 ( -2.678 0.000 -3.273) 4.229 47.927 ( -2.678 0.000 3.273) 4.229 55.837 ( 0.585 0.000 -1.047) 1.199 55.837 ( 0.585 0.000 1.047) 1.199 56.220 ( 0.386 0.000 -0.699) 0.798 56.220 ( 0.386 0.000 0.699) 0.798 ======================= Grid point 251 (50/60) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 0.803 0.000 -1.155) 1.407 1.084 ( 0.803 0.000 1.155) 1.407 1.186 ( 1.665 0.000 -0.345) 1.701 1.186 ( 1.665 0.000 0.345) 1.701 1.802 ( 0.637 0.000 -0.037) 0.638 1.802 ( 0.637 0.000 0.037) 0.638 2.127 ( 1.564 0.000 -0.117) 1.568 2.127 ( 1.564 0.000 0.117) 1.568 2.366 ( 0.019 0.000 -1.913) 1.914 2.366 ( 0.019 0.000 1.913) 1.914 2.492 ( 11.041 0.000 -6.260) 12.692 2.492 ( 11.041 0.000 6.260) 12.692 2.772 ( -0.850 0.000 -0.124) 0.859 2.772 ( -0.850 0.000 0.124) 0.859 2.850 ( -9.872 0.000 -5.368) 11.238 2.850 ( -9.872 0.000 5.368) 11.238 3.247 ( -1.135 0.000 -1.681) 2.028 3.247 ( -1.135 0.000 1.681) 2.028 12.622 ( 0.055 0.000 -0.047) 0.072 12.622 ( 0.055 0.000 0.047) 0.072 12.644 ( -1.967 0.000 -2.061) 2.849 12.644 ( -1.967 0.000 2.061) 2.849 13.645 ( 2.975 0.000 -0.278) 2.988 13.645 ( 2.975 0.000 0.278) 2.988 23.026 ( -0.102 0.000 -0.281) 0.299 23.026 ( -0.102 0.000 0.281) 0.299 23.219 ( 0.331 0.000 -0.008) 0.331 23.219 ( 0.331 0.000 0.008) 0.331 23.362 ( 0.367 0.000 -0.096) 0.379 23.362 ( 0.367 0.000 0.096) 0.379 23.595 ( 0.358 0.000 -0.088) 0.369 23.595 ( 0.358 0.000 0.088) 0.369 24.040 ( 0.323 0.000 -0.157) 0.360 24.040 ( 0.323 0.000 0.157) 0.360 46.048 ( -2.795 0.000 -0.023) 2.795 46.048 ( -2.795 0.000 0.023) 2.795 47.889 ( -1.073 0.000 -0.946) 1.430 47.889 ( -1.073 0.000 0.946) 1.430 55.848 ( 0.397 0.000 -0.321) 0.510 55.848 ( 0.397 0.000 0.321) 0.510 56.227 ( 0.235 0.000 -0.246) 0.340 56.227 ( 0.235 0.000 0.246) 0.340 ======================= Grid point 263 (51/60) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 6.761 6.761 0.000) 9.561 0.929 ( 7.458 7.458 0.000) 10.547 0.945 ( 3.451 3.451 -0.000) 4.880 0.985 ( 5.669 5.669 -0.000) 8.017 1.633 ( 5.541 5.541 0.000) 7.836 1.681 ( 7.087 7.087 -0.000) 10.022 1.780 ( -0.949 -0.949 -0.000) 1.342 1.797 ( -0.541 -0.541 0.000) 0.765 1.983 ( 1.505 1.505 0.000) 2.129 2.065 ( 5.696 5.696 -0.000) 8.056 2.371 ( -2.015 -2.015 0.000) 2.849 2.478 ( 2.839 2.839 0.000) 4.015 2.866 ( -1.920 -1.920 -0.000) 2.716 2.902 ( -0.453 -0.453 0.000) 0.640 3.176 ( -4.054 -4.054 -0.000) 5.734 3.224 ( -1.067 -1.067 0.000) 1.508 3.414 ( -5.472 -5.472 -0.000) 7.739 3.496 ( -1.131 -1.131 0.000) 1.600 12.604 ( 0.272 0.272 0.000) 0.385 12.605 ( 0.316 0.316 -0.000) 0.447 12.841 ( -5.771 -5.771 -0.000) 8.161 13.037 ( -3.574 -3.574 0.000) 5.054 13.151 ( 5.781 5.781 0.000) 8.175 13.299 ( 6.021 6.021 0.000) 8.515 23.044 ( -0.327 -0.327 -1.688) 1.750 23.044 ( -0.326 -0.326 1.688) 1.749 23.176 ( 0.381 0.381 0.000) 0.539 23.182 ( 0.654 0.654 -0.000) 0.924 23.280 ( 0.873 0.873 0.000) 1.234 23.322 ( 2.404 2.404 0.000) 3.399 23.544 ( 0.403 0.403 0.000) 0.571 23.554 ( 0.795 0.795 0.000) 1.124 23.993 ( 0.560 0.560 0.000) 0.792 24.003 ( 0.965 0.965 0.000) 1.365 46.302 ( -7.521 -7.521 0.000) 10.636 46.526 ( 1.362 1.362 0.000) 1.925 47.788 ( -11.611 -11.611 -0.000) 16.421 48.184 ( 3.403 3.403 0.000) 4.812 55.824 ( -1.146 -1.146 -0.000) 1.621 55.864 ( 0.053 0.053 0.000) 0.074 56.208 ( -0.665 -0.665 0.000) 0.941 56.231 ( 0.142 0.142 -0.000) 0.201 ======================= Grid point 265 (52/60) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 4.808 6.064 0.000) 7.738 1.062 ( 6.668 7.395 0.000) 9.958 1.066 ( 7.652 3.255 -0.000) 8.316 1.101 ( 4.807 5.850 -0.000) 7.572 1.767 ( -0.175 -0.808 -0.000) 0.827 1.775 ( -0.257 0.691 0.000) 0.737 1.821 ( 13.037 3.866 0.000) 13.598 1.886 ( 12.787 4.379 -0.000) 13.517 2.028 ( 3.357 -0.727 -0.000) 3.435 2.154 ( 2.262 6.778 0.000) 7.145 2.360 ( 1.329 -4.640 0.000) 4.826 2.518 ( 0.771 3.300 0.000) 3.389 2.822 ( -2.477 -2.330 -0.000) 3.400 2.871 ( -2.795 -0.223 -0.000) 2.804 3.075 ( -6.054 -5.218 -0.000) 7.992 3.189 ( -2.595 0.327 0.000) 2.616 3.291 ( -6.772 -5.746 -0.000) 8.881 3.451 ( -3.391 1.765 0.000) 3.823 12.611 ( 0.422 0.260 0.000) 0.496 12.613 ( 0.437 0.319 -0.000) 0.541 12.729 ( -5.826 -6.069 -0.000) 8.413 12.900 ( -8.479 0.241 0.000) 8.482 13.330 ( 10.375 0.525 0.000) 10.389 13.432 ( 7.526 3.951 0.000) 8.500 23.037 ( -0.360 -0.082 -0.000) 0.369 23.038 ( -0.310 -0.013 0.000) 0.310 23.187 ( 0.798 0.065 0.000) 0.801 23.197 ( 0.842 0.514 -0.000) 0.987 23.309 ( 1.869 0.578 0.000) 1.956 23.364 ( 1.745 2.673 0.000) 3.192 23.558 ( 0.973 0.045 0.000) 0.974 23.571 ( 0.940 0.620 0.000) 1.126 24.009 ( 1.050 0.454 -0.000) 1.144 24.023 ( 1.100 1.062 0.000) 1.529 46.165 ( -6.378 -5.828 0.000) 8.639 46.471 ( -6.941 8.676 0.000) 11.111 47.640 ( -3.275 -19.177 -0.000) 19.455 48.164 ( -4.852 3.408 0.000) 5.929 55.816 ( 0.430 -0.234 -0.000) 0.490 55.858 ( -0.357 1.012 0.000) 1.073 56.204 ( 0.202 -0.371 0.000) 0.422 56.232 ( 0.012 0.671 -0.000) 0.671 ======================= Grid point 267 (53/60) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 3.937 5.351 0.000) 6.643 1.157 ( 1.364 5.756 0.000) 5.916 1.183 ( 5.485 8.125 -0.000) 9.803 1.191 ( 5.077 5.512 -0.000) 7.494 1.772 ( 0.615 -1.239 -0.000) 1.384 1.776 ( 0.595 -0.518 0.000) 0.789 2.017 ( 4.745 -1.013 0.000) 4.852 2.138 ( 3.329 -0.429 0.000) 3.357 2.180 ( 10.168 5.488 0.000) 11.554 2.191 ( 15.053 1.204 -0.000) 15.101 2.400 ( 1.710 -2.427 -0.000) 2.969 2.489 ( -3.818 1.914 0.000) 4.271 2.783 ( -1.243 -1.623 -0.000) 2.044 2.809 ( -2.953 -0.024 0.000) 2.953 2.951 ( -6.820 -4.206 -0.000) 8.013 3.080 ( -9.221 0.398 -0.000) 9.230 3.212 ( -0.819 -3.352 -0.000) 3.451 3.372 ( -4.625 2.984 0.000) 5.504 12.618 ( 0.056 -0.118 -0.000) 0.131 12.621 ( 0.356 0.298 -0.000) 0.464 12.630 ( -3.755 -5.451 -0.000) 6.619 12.740 ( -7.584 -1.304 0.000) 7.696 13.517 ( 8.409 -0.142 0.000) 8.410 13.570 ( 6.258 1.936 0.000) 6.551 23.031 ( -0.204 0.141 -0.000) 0.248 23.032 ( -0.218 0.209 0.000) 0.302 23.204 ( 0.827 -0.122 0.000) 0.836 23.212 ( 0.645 0.275 -0.000) 0.701 23.345 ( 1.741 0.893 0.000) 1.957 23.386 ( 0.591 2.507 0.000) 2.576 23.578 ( 0.997 -0.107 -0.000) 1.003 23.588 ( 0.699 0.341 0.000) 0.778 24.030 ( 1.014 0.520 -0.000) 1.139 24.042 ( 0.733 1.038 0.000) 1.270 46.069 ( -3.320 -2.135 0.000) 3.947 46.296 ( -9.869 9.350 0.000) 13.595 47.645 ( 3.029 -17.650 -0.000) 17.908 48.030 ( -8.265 -0.166 0.000) 8.266 55.835 ( 1.219 0.489 -0.000) 1.313 55.856 ( 0.102 1.086 0.000) 1.091 56.214 ( 0.708 -0.108 0.000) 0.716 56.233 ( 0.060 0.633 -0.000) 0.636 ======================= Grid point 269 (54/60) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 2.105 6.015 0.000) 6.372 1.164 ( -0.465 6.346 -0.000) 6.363 1.259 ( 2.066 7.801 -0.000) 8.070 1.259 ( 1.932 6.965 0.000) 7.228 1.786 ( 0.699 -1.459 -0.000) 1.617 1.790 ( 0.441 -1.058 0.000) 1.147 2.082 ( 2.721 -2.615 0.000) 3.774 2.121 ( -1.403 -1.956 0.000) 2.408 2.355 ( 1.784 0.434 0.000) 1.836 2.397 ( -3.614 -0.974 0.000) 3.743 2.487 ( 9.470 -1.089 0.000) 9.533 2.489 ( 12.032 1.973 -0.000) 12.192 2.767 ( -1.048 -2.828 -0.000) 3.016 2.777 ( -0.538 0.989 0.000) 1.126 2.818 ( -5.521 0.949 -0.000) 5.602 2.873 ( -11.059 0.500 -0.000) 11.070 3.227 ( 2.065 -0.409 -0.000) 2.105 3.286 ( -3.952 1.947 0.000) 4.406 12.585 ( -0.249 -4.891 -0.000) 4.897 12.623 ( -4.162 -3.365 0.000) 5.352 12.625 ( 0.162 0.228 0.000) 0.280 12.626 ( 0.059 0.329 0.000) 0.334 13.636 ( 3.688 -0.116 0.000) 3.690 13.653 ( 1.938 0.553 0.000) 2.015 23.029 ( -0.040 0.279 -0.000) 0.282 23.029 ( -0.101 0.308 0.000) 0.324 23.217 ( 0.448 -0.126 0.000) 0.465 23.220 ( 0.139 0.030 -0.000) 0.142 23.373 ( 1.149 1.476 0.000) 1.870 23.388 ( -0.371 2.059 0.000) 2.092 23.593 ( 0.511 -0.068 -0.000) 0.515 23.596 ( 0.152 0.091 0.000) 0.177 24.045 ( 0.557 0.703 -0.000) 0.897 24.050 ( 0.103 0.903 0.000) 0.909 46.049 ( 1.505 2.246 0.000) 2.704 46.130 ( -6.782 6.351 0.000) 9.291 47.735 ( 5.991 -11.806 -0.000) 13.239 47.870 ( -7.901 -5.580 0.000) 9.672 55.854 ( 0.661 0.716 -0.000) 0.975 55.859 ( 0.085 0.838 0.000) 0.842 56.226 ( 0.540 0.089 0.000) 0.548 56.233 ( -0.121 0.339 -0.000) 0.360 ======================= Grid point 283 (55/60) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 5.461 5.461 0.000) 7.723 1.179 ( 5.605 5.605 -0.000) 7.927 1.179 ( 7.810 7.810 0.000) 11.044 1.253 ( 7.642 7.642 -0.000) 10.808 1.752 ( -0.638 -0.638 -0.000) 0.903 1.777 ( -0.378 -0.378 0.000) 0.535 1.971 ( 10.903 10.903 0.000) 15.419 2.019 ( 9.424 9.424 -0.000) 13.327 2.020 ( 0.288 0.288 0.000) 0.407 2.262 ( -3.552 -3.552 0.000) 5.024 2.295 ( 4.945 4.945 0.000) 6.994 2.556 ( -0.046 -0.046 0.000) 0.065 2.771 ( -2.776 -2.776 -0.000) 3.926 2.846 ( -2.298 -2.298 -0.000) 3.250 2.975 ( -4.641 -4.641 -0.000) 6.564 3.177 ( -1.143 -1.143 0.000) 1.616 3.181 ( -5.552 -5.552 -0.000) 7.851 3.456 ( -1.328 -1.328 0.000) 1.879 12.607 ( -6.320 -6.320 -0.000) 8.938 12.618 ( 0.420 0.420 0.000) 0.594 12.620 ( 0.401 0.401 0.000) 0.567 12.823 ( -7.441 -7.441 0.000) 10.524 13.407 ( 6.726 6.726 0.000) 9.512 13.521 ( 5.167 5.167 0.000) 7.308 23.035 ( -0.044 -0.044 -0.000) 0.063 23.038 ( 0.001 0.001 0.000) 0.001 23.193 ( 0.484 0.484 0.000) 0.684 23.208 ( 0.595 0.595 -0.000) 0.842 23.336 ( 1.948 1.948 0.000) 2.755 23.410 ( 1.912 1.912 0.000) 2.704 23.564 ( 0.583 0.583 0.000) 0.824 23.584 ( 0.632 0.632 0.000) 0.894 24.024 ( 1.055 1.055 0.000) 1.492 24.046 ( 1.163 1.163 0.000) 1.645 46.082 ( -2.727 -2.727 0.000) 3.856 46.590 ( 1.789 1.789 0.000) 2.531 47.328 ( -10.661 -10.661 -0.000) 15.077 48.123 ( -6.962 -6.962 0.000) 9.846 55.826 ( 1.146 1.146 0.000) 1.621 55.870 ( 0.263 0.263 0.000) 0.372 56.204 ( 0.414 0.414 0.000) 0.585 56.241 ( 0.254 0.254 -0.000) 0.360 ======================= Grid point 285 (56/60) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 4.940 7.901 0.000) 9.318 1.271 ( 3.530 6.802 -0.000) 7.663 1.320 ( 6.313 7.005 -0.000) 9.430 1.377 ( 5.347 9.748 -0.000) 11.118 1.744 ( -0.112 -1.521 -0.000) 1.525 1.772 ( 0.060 0.043 0.000) 0.074 2.016 ( 0.503 0.224 0.000) 0.550 2.143 ( -3.069 0.551 0.000) 3.118 2.228 ( 12.872 3.122 0.000) 13.245 2.259 ( 10.177 2.449 -0.000) 10.467 2.364 ( 0.611 -1.273 0.000) 1.412 2.507 ( -3.605 -0.287 0.000) 3.617 2.728 ( -1.811 -3.703 -0.000) 4.122 2.807 ( -0.892 0.281 -0.000) 0.935 2.907 ( -2.560 -0.224 -0.000) 2.569 3.058 ( -7.637 -1.664 -0.000) 7.816 3.173 ( 1.073 -1.395 0.000) 1.760 3.402 ( -4.092 0.029 0.000) 4.092 12.501 ( -4.253 -7.184 -0.000) 8.349 12.625 ( -0.488 -0.482 0.000) 0.686 12.626 ( 0.384 0.414 0.000) 0.565 12.660 ( -7.897 -6.159 0.000) 10.015 13.547 ( 6.963 3.321 0.000) 7.715 13.618 ( 4.447 3.017 0.000) 5.374 23.035 ( 0.028 0.260 -0.000) 0.262 23.037 ( -0.008 0.288 0.000) 0.288 23.204 ( 0.670 0.212 0.000) 0.703 23.218 ( 0.381 0.330 -0.000) 0.504 23.376 ( 2.076 2.097 0.000) 2.951 23.434 ( 0.518 2.167 0.000) 2.228 23.578 ( 0.834 0.190 0.000) 0.856 23.594 ( 0.405 0.309 0.000) 0.509 24.046 ( 1.138 1.130 0.000) 1.604 24.065 ( 0.727 1.255 0.000) 1.450 46.066 ( 1.187 1.821 0.000) 2.174 46.496 ( -10.093 10.817 0.000) 14.794 47.290 ( 5.482 -18.121 0.000) 18.932 47.932 ( -11.926 -9.344 0.000) 15.151 55.852 ( 1.302 1.146 0.000) 1.734 55.873 ( 0.103 0.613 0.000) 0.622 56.217 ( 0.759 0.384 0.000) 0.850 56.242 ( -0.061 0.340 -0.000) 0.345 ======================= Grid point 287 (57/60) ======================= q-point: ( 0.44 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 2.578 9.198 0.000) 9.552 1.310 ( 0.515 8.720 -0.000) 8.735 1.416 ( 3.527 7.899 -0.000) 8.651 1.444 ( 1.028 9.740 0.000) 9.794 1.754 ( 1.263 -1.539 0.000) 1.991 1.775 ( -0.283 -0.194 0.000) 0.343 2.036 ( 1.376 -2.098 0.000) 2.509 2.072 ( -2.847 -2.637 0.000) 3.881 2.330 ( -1.302 -5.440 -0.000) 5.594 2.334 ( -2.014 -3.856 0.000) 4.350 2.467 ( 9.254 -0.162 0.000) 9.255 2.548 ( 4.257 3.046 0.000) 5.235 2.706 ( 2.361 -1.915 -0.000) 3.040 2.815 ( 0.347 3.033 -0.000) 3.053 2.865 ( -1.907 3.239 -0.000) 3.759 2.886 ( -9.137 1.218 -0.000) 9.218 3.221 ( 3.776 -0.665 0.000) 3.834 3.310 ( -5.111 0.203 0.000) 5.115 12.459 ( 0.274 -7.729 -0.000) 7.734 12.515 ( -5.388 -7.577 0.000) 9.297 12.632 ( 0.190 0.415 0.000) 0.457 12.633 ( 0.048 0.422 -0.000) 0.425 13.651 ( 3.476 1.799 0.000) 3.914 13.674 ( 1.077 1.774 0.000) 2.076 23.036 ( 0.059 0.442 -0.000) 0.445 23.037 ( -0.042 0.452 0.000) 0.453 23.216 ( 0.477 0.088 0.000) 0.485 23.221 ( -0.045 0.137 0.000) 0.144 23.411 ( 1.507 2.233 0.000) 2.694 23.432 ( -0.628 2.271 0.000) 2.357 23.592 ( 0.548 0.032 0.000) 0.549 23.598 ( -0.033 0.087 0.000) 0.093 24.065 ( 0.715 1.239 0.000) 1.430 24.072 ( 0.004 1.295 0.000) 1.295 46.132 ( 5.823 6.337 0.000) 8.606 46.288 ( -10.100 9.911 0.000) 14.150 47.460 ( 11.017 -15.990 0.000) 19.417 47.691 ( -12.599 -12.412 0.000) 17.686 55.870 ( 0.551 0.825 -0.000) 0.992 55.875 ( 0.028 0.663 0.000) 0.663 56.230 ( 0.607 0.278 0.000) 0.668 56.239 ( -0.306 0.279 -0.000) 0.414 ======================= Grid point 303 (58/60) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 7.702 7.702 0.000) 10.892 1.405 ( 6.453 6.453 -0.000) 9.127 1.439 ( 5.279 5.279 0.000) 7.466 1.530 ( 5.946 5.946 -0.000) 8.409 1.718 ( -0.823 -0.823 -0.000) 1.163 1.774 ( 0.197 0.197 0.000) 0.279 2.012 ( -0.472 -0.472 -0.000) 0.668 2.114 ( -3.801 -3.801 0.000) 5.375 2.262 ( -2.155 -2.155 -0.000) 3.047 2.285 ( -2.875 -2.875 0.000) 4.065 2.368 ( 5.039 5.039 -0.000) 7.126 2.531 ( 5.531 5.531 0.000) 7.822 2.669 ( -2.337 -2.337 -0.000) 3.305 2.837 ( 2.697 2.697 -0.000) 3.814 2.921 ( 1.015 1.015 -0.000) 1.435 3.025 ( -2.807 -2.807 -0.000) 3.970 3.149 ( -0.228 -0.228 0.000) 0.323 3.371 ( -3.230 -3.230 0.000) 4.567 12.373 ( -5.473 -5.473 -0.000) 7.740 12.495 ( -8.561 -8.561 0.000) 12.107 12.634 ( 0.373 0.373 0.000) 0.528 12.637 ( 0.249 0.249 0.000) 0.352 13.628 ( 4.464 4.464 0.000) 6.314 13.678 ( 2.917 2.917 -0.000) 4.125 23.040 ( 0.263 0.263 -0.000) 0.372 23.043 ( 0.223 0.223 0.000) 0.316 23.211 ( 0.441 0.441 0.000) 0.624 23.223 ( 0.191 0.191 -0.000) 0.271 23.418 ( 2.083 2.083 0.000) 2.946 23.464 ( 0.902 0.902 0.000) 1.276 23.585 ( 0.478 0.478 0.000) 0.676 23.599 ( 0.163 0.163 0.000) 0.231 24.070 ( 1.216 1.216 0.000) 1.720 24.086 ( 0.878 0.878 0.000) 1.241 46.139 ( 5.839 5.839 0.000) 8.258 46.652 ( 1.282 1.282 0.000) 1.812 47.025 ( -4.985 -4.985 0.000) 7.050 47.700 ( -13.993 -13.993 0.000) 19.790 55.872 ( 0.833 0.833 -0.000) 1.178 55.880 ( 0.211 0.211 0.000) 0.299 56.226 ( 0.544 0.544 0.000) 0.770 56.245 ( -0.021 -0.021 -0.000) 0.029 ======================= Grid point 305 (59/60) ======================= q-point: ( 0.44 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 3.532 10.769 0.000) 11.333 1.494 ( 2.368 10.139 -0.000) 10.412 1.527 ( 3.872 3.574 -0.000) 5.269 1.581 ( -1.050 3.646 0.000) 3.794 1.744 ( 3.569 1.058 0.000) 3.723 1.783 ( 0.251 0.601 0.000) 0.651 2.003 ( -0.469 -1.234 0.000) 1.320 2.028 ( -3.874 -1.833 0.000) 4.285 2.186 ( -2.836 -9.278 -0.000) 9.701 2.202 ( -3.793 -9.099 0.000) 9.858 2.497 ( 6.573 2.946 0.000) 7.203 2.596 ( -3.352 1.637 -0.000) 3.730 2.724 ( 10.057 4.041 -0.000) 10.839 2.883 ( -0.598 3.480 0.000) 3.531 2.926 ( -5.109 2.807 -0.000) 5.830 2.928 ( -0.444 2.962 0.000) 2.995 3.190 ( 4.148 -2.491 0.000) 4.838 3.286 ( -5.189 -2.715 0.000) 5.856 12.311 ( -0.574 -6.968 -0.000) 6.991 12.356 ( -5.184 -8.072 0.000) 9.593 12.640 ( 0.180 0.352 0.000) 0.395 12.641 ( 0.073 0.326 -0.000) 0.334 13.699 ( 2.473 2.730 0.000) 3.684 13.716 ( 0.689 2.238 0.000) 2.341 23.044 ( 0.143 0.398 -0.000) 0.423 23.045 ( 0.049 0.380 0.000) 0.384 23.219 ( 0.373 0.237 0.000) 0.441 23.224 ( -0.098 0.140 0.000) 0.171 23.452 ( 1.367 1.832 0.000) 2.286 23.469 ( -0.358 1.413 0.000) 1.458 23.594 ( 0.420 0.174 0.000) 0.455 23.600 ( -0.110 0.072 0.000) 0.131 24.089 ( 0.731 1.208 0.000) 1.413 24.096 ( 0.094 1.081 0.000) 1.085 46.289 ( 9.676 9.855 0.000) 13.811 46.503 ( -11.834 12.004 0.000) 16.857 47.146 ( 12.606 -16.000 0.000) 20.369 47.417 ( -14.871 -15.402 0.000) 21.409 55.882 ( 0.217 0.369 -0.000) 0.428 55.883 ( 0.086 0.221 0.000) 0.237 56.236 ( 0.439 0.269 0.000) 0.515 56.243 ( -0.260 0.082 0.000) 0.272 ======================= Grid point 323 (60/60) ======================= q-point: ( 0.44 0.44 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 1.658 1.658 0.000) 2.344 1.598 ( -0.842 -0.842 -0.000) 1.191 1.676 ( 7.377 7.377 0.000) 10.433 1.685 ( 8.392 8.392 -0.000) 11.867 1.786 ( 0.275 0.275 -0.000) 0.389 1.791 ( 3.006 3.006 0.000) 4.251 1.990 ( -0.639 -0.639 0.000) 0.903 2.000 ( -1.730 -1.730 0.000) 2.446 2.000 ( -7.909 -7.909 -0.000) 11.185 2.018 ( -8.191 -8.191 0.000) 11.585 2.560 ( 3.034 3.034 0.000) 4.291 2.600 ( -1.051 -1.051 -0.000) 1.487 2.842 ( 6.862 6.862 0.000) 9.704 2.924 ( -0.301 -0.301 0.000) 0.426 2.969 ( 1.061 1.061 -0.000) 1.500 2.971 ( 0.952 0.952 0.000) 1.346 3.153 ( 0.192 0.192 0.000) 0.271 3.212 ( -4.512 -4.512 0.000) 6.380 12.217 ( -2.229 -2.229 -0.000) 3.152 12.234 ( -3.963 -3.963 0.000) 5.604 12.644 ( 0.148 0.148 0.000) 0.209 12.645 ( 0.108 0.108 -0.000) 0.153 13.742 ( 1.447 1.447 0.000) 2.046 13.748 ( 0.818 0.818 0.000) 1.158 23.050 ( 0.172 0.172 -0.000) 0.244 23.051 ( 0.133 0.133 0.000) 0.189 23.224 ( 0.181 0.181 0.000) 0.256 23.226 ( -0.005 -0.005 0.000) 0.007 23.478 ( 0.875 0.875 0.000) 1.238 23.485 ( 0.234 0.234 0.000) 0.331 23.598 ( 0.180 0.180 0.000) 0.254 23.600 ( -0.027 -0.027 0.000) 0.039 24.107 ( 0.585 0.585 0.000) 0.828 24.110 ( 0.332 0.332 0.000) 0.469 46.505 ( 12.147 12.147 0.000) 17.179 46.685 ( 0.432 0.432 0.000) 0.611 46.917 ( -1.100 -1.100 0.000) 1.555 47.119 ( -14.984 -14.984 0.000) 21.191 55.885 ( 0.051 0.051 -0.000) 0.073 55.885 ( 0.024 0.024 0.000) 0.034 56.240 ( 0.174 0.174 0.000) 0.246 56.242 ( -0.074 -0.074 0.000) 0.105 =================== 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 3/20412 10.0 337.421 337.421 273.616 0.000 0.000 0.000 3/20412 20.0 73.640 73.640 52.596 0.000 0.000 0.000 3/20412 30.0 34.617 34.617 23.588 0.000 0.000 0.000 3/20412 40.0 22.511 22.511 15.097 0.000 0.000 0.000 3/20412 50.0 16.867 16.867 11.241 0.000 0.000 0.000 3/20412 60.0 13.581 13.581 9.026 0.000 0.000 0.000 3/20412 70.0 11.394 11.394 7.565 0.000 0.000 0.000 3/20412 80.0 9.812 9.812 6.513 0.000 0.000 0.000 3/20412 90.0 8.601 8.601 5.711 0.000 0.000 0.000 3/20412 100.0 7.642 7.642 5.077 0.000 0.000 0.000 3/20412 110.0 6.863 6.863 4.563 0.000 0.000 0.000 3/20412 120.0 6.219 6.219 4.138 0.000 0.000 0.000 3/20412 130.0 5.681 5.681 3.781 0.000 0.000 0.000 3/20412 140.0 5.224 5.224 3.479 0.000 0.000 0.000 3/20412 150.0 4.834 4.834 3.220 0.000 0.000 0.000 3/20412 160.0 4.496 4.496 2.995 0.000 0.000 0.000 3/20412 170.0 4.203 4.203 2.800 0.000 0.000 0.000 3/20412 180.0 3.945 3.945 2.628 0.000 0.000 0.000 3/20412 190.0 3.716 3.716 2.476 0.000 0.000 0.000 3/20412 200.0 3.513 3.513 2.341 0.000 0.000 0.000 3/20412 210.0 3.331 3.331 2.220 0.000 0.000 0.000 3/20412 220.0 3.168 3.168 2.110 0.000 0.000 0.000 3/20412 230.0 3.020 3.020 2.012 0.000 0.000 0.000 3/20412 240.0 2.885 2.885 1.922 0.000 0.000 0.000 3/20412 250.0 2.762 2.762 1.840 0.000 0.000 0.000 3/20412 260.0 2.650 2.650 1.766 0.000 0.000 0.000 3/20412 270.0 2.546 2.546 1.697 0.000 0.000 0.000 3/20412 280.0 2.451 2.451 1.634 0.000 0.000 0.000 3/20412 290.0 2.362 2.362 1.576 0.000 0.000 0.000 3/20412 300.0 2.280 2.280 1.522 0.000 0.000 0.000 3/20412 310.0 2.204 2.204 1.472 0.000 0.000 0.000 3/20412 320.0 2.133 2.133 1.425 0.000 0.000 0.000 3/20412 330.0 2.066 2.066 1.382 0.000 0.000 0.000 3/20412 340.0 2.004 2.004 1.341 0.000 0.000 0.000 3/20412 350.0 1.946 1.946 1.303 0.000 0.000 0.000 3/20412 360.0 1.891 1.891 1.268 0.000 0.000 0.000 3/20412 370.0 1.839 1.839 1.235 0.000 0.000 0.000 3/20412 380.0 1.790 1.790 1.204 0.000 0.000 0.000 3/20412 390.0 1.744 1.744 1.174 0.000 0.000 0.000 3/20412 400.0 1.701 1.701 1.146 0.000 0.000 0.000 3/20412 410.0 1.659 1.659 1.120 0.000 0.000 0.000 3/20412 420.0 1.620 1.620 1.096 0.000 0.000 0.000 3/20412 430.0 1.583 1.583 1.072 0.000 0.000 0.000 3/20412 440.0 1.547 1.547 1.050 0.000 0.000 0.000 3/20412 450.0 1.513 1.513 1.029 0.000 0.000 0.000 3/20412 460.0 1.481 1.481 1.009 0.000 0.000 0.000 3/20412 470.0 1.450 1.450 0.990 0.000 0.000 0.000 3/20412 480.0 1.421 1.421 0.972 0.000 0.000 0.000 3/20412 490.0 1.393 1.393 0.954 0.000 0.000 0.000 3/20412 500.0 1.366 1.366 0.938 0.000 0.000 0.000 3/20412 510.0 1.340 1.340 0.922 0.000 0.000 0.000 3/20412 520.0 1.315 1.315 0.907 0.000 0.000 0.000 3/20412 530.0 1.291 1.291 0.893 0.000 0.000 0.000 3/20412 540.0 1.268 1.268 0.879 0.000 0.000 0.000 3/20412 550.0 1.246 1.246 0.865 0.000 0.000 0.000 3/20412 560.0 1.225 1.225 0.853 0.000 0.000 0.000 3/20412 570.0 1.205 1.205 0.840 0.000 0.000 0.000 3/20412 580.0 1.185 1.185 0.828 0.000 0.000 0.000 3/20412 590.0 1.166 1.166 0.817 0.000 0.000 0.000 3/20412 600.0 1.148 1.148 0.806 0.000 0.000 0.000 3/20412 610.0 1.130 1.130 0.795 0.000 0.000 0.000 3/20412 620.0 1.113 1.113 0.785 0.000 0.000 0.000 3/20412 630.0 1.096 1.096 0.775 0.000 0.000 0.000 3/20412 640.0 1.080 1.080 0.765 0.000 0.000 0.000 3/20412 650.0 1.064 1.064 0.756 0.000 0.000 0.000 3/20412 660.0 1.049 1.049 0.747 0.000 0.000 0.000 3/20412 670.0 1.035 1.035 0.738 0.000 0.000 0.000 3/20412 680.0 1.020 1.020 0.730 0.000 0.000 0.000 3/20412 690.0 1.007 1.007 0.722 0.000 0.000 0.000 3/20412 700.0 0.993 0.993 0.713 0.000 0.000 0.000 3/20412 710.0 0.980 0.980 0.706 0.000 0.000 0.000 3/20412 720.0 0.968 0.968 0.698 0.000 0.000 0.000 3/20412 730.0 0.955 0.955 0.691 0.000 0.000 0.000 3/20412 740.0 0.943 0.943 0.683 0.000 0.000 0.000 3/20412 750.0 0.932 0.932 0.676 0.000 0.000 0.000 3/20412 760.0 0.920 0.920 0.670 0.000 0.000 0.000 3/20412 770.0 0.909 0.909 0.663 0.000 0.000 0.000 3/20412 780.0 0.898 0.898 0.656 0.000 0.000 0.000 3/20412 790.0 0.888 0.888 0.650 0.000 0.000 0.000 3/20412 800.0 0.878 0.878 0.644 0.000 0.000 0.000 3/20412 810.0 0.868 0.868 0.638 0.000 0.000 0.000 3/20412 820.0 0.858 0.858 0.632 0.000 0.000 0.000 3/20412 830.0 0.848 0.848 0.626 0.000 0.000 0.000 3/20412 840.0 0.839 0.839 0.620 0.000 0.000 0.000 3/20412 850.0 0.830 0.830 0.615 0.000 0.000 0.000 3/20412 860.0 0.821 0.821 0.609 0.000 0.000 0.000 3/20412 870.0 0.812 0.812 0.604 0.000 0.000 0.000 3/20412 880.0 0.804 0.804 0.599 0.000 0.000 0.000 3/20412 890.0 0.796 0.796 0.594 0.000 0.000 0.000 3/20412 900.0 0.787 0.787 0.589 0.000 0.000 0.000 3/20412 910.0 0.779 0.779 0.584 0.000 0.000 0.000 3/20412 920.0 0.772 0.772 0.579 0.000 0.000 0.000 3/20412 930.0 0.764 0.764 0.574 0.000 0.000 0.000 3/20412 940.0 0.757 0.757 0.569 0.000 0.000 0.000 3/20412 950.0 0.749 0.749 0.565 0.000 0.000 0.000 3/20412 960.0 0.742 0.742 0.560 0.000 0.000 0.000 3/20412 970.0 0.735 0.735 0.556 0.000 0.000 0.000 3/20412 980.0 0.728 0.728 0.552 0.000 0.000 0.000 3/20412 990.0 0.721 0.721 0.547 0.000 0.000 0.000 3/20412 1000.0 0.715 0.715 0.543 0.000 0.000 0.000 3/20412 Thermal conductivity related properties were written into "kappa-m996.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:18:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|