----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:00:49]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 256 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.016909695000000 3.016909695000000 3.808641895000000 b 3.016909695000000 -3.016909695000000 3.808641895000000 c 3.016909695000000 3.016909695000000 -3.808641895000000 Atomic positions (fractional): *1 S 0.87643895129166 0.37643895129166 0.25287790258333 32.065 2 S 0.62356104870834 0.87643895129166 0.50000000000000 32.065 3 S 0.12356104870834 0.62356104870834 0.74712209741667 32.065 4 S 0.37643895129166 0.12356104870834 0.50000000000000 32.065 *5 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 6 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.033819390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.033819390000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.617283790000000 Atomic positions (fractional): *1 S 0.87643895129166 0.37643895129166 0.50000000000000 32.065 > 1 2 S 0.37643895129166 0.12356104870834 0.50000000000000 32.065 > 2 3 S 0.62356104870834 0.12356104870834 0.00000000000000 32.065 > 3 4 S 0.12356104870834 0.37643895129166 0.00000000000000 32.065 > 4 5 S 0.37643895129166 0.87643895129166 0.00000000000000 32.065 > 1 6 S 0.87643895129166 0.62356104870834 0.00000000000000 32.065 > 2 7 S 0.12356104870834 0.62356104870834 0.50000000000000 32.065 > 3 8 S 0.62356104870834 0.87643895129166 0.50000000000000 32.065 > 4 *9 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 5 10 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 6 11 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 5 12 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.067638779999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.067638779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.234567580000000 Atomic positions (fractional): *1 S 0.43821947564583 0.18821947564583 0.25000000000000 32.065 > 1 2 S 0.93821947564583 0.18821947564583 0.25000000000000 32.065 > 1 3 S 0.43821947564583 0.68821947564583 0.25000000000000 32.065 > 1 4 S 0.93821947564583 0.68821947564583 0.25000000000000 32.065 > 1 5 S 0.43821947564583 0.18821947564583 0.75000000000000 32.065 > 1 6 S 0.93821947564583 0.18821947564583 0.75000000000000 32.065 > 1 7 S 0.43821947564583 0.68821947564583 0.75000000000000 32.065 > 1 8 S 0.93821947564583 0.68821947564583 0.75000000000000 32.065 > 1 9 S 0.18821947564583 0.06178052435417 0.25000000000000 32.065 > 2 10 S 0.68821947564583 0.06178052435417 0.25000000000000 32.065 > 2 11 S 0.18821947564583 0.56178052435417 0.25000000000000 32.065 > 2 12 S 0.68821947564583 0.56178052435417 0.25000000000000 32.065 > 2 13 S 0.18821947564583 0.06178052435417 0.75000000000000 32.065 > 2 14 S 0.68821947564583 0.06178052435417 0.75000000000000 32.065 > 2 15 S 0.18821947564583 0.56178052435417 0.75000000000000 32.065 > 2 16 S 0.68821947564583 0.56178052435417 0.75000000000000 32.065 > 2 17 S 0.31178052435417 0.06178052435417 0.00000000000000 32.065 > 3 18 S 0.81178052435417 0.06178052435417 0.00000000000000 32.065 > 3 19 S 0.31178052435417 0.56178052435417 0.00000000000000 32.065 > 3 20 S 0.81178052435417 0.56178052435417 0.00000000000000 32.065 > 3 21 S 0.31178052435417 0.06178052435417 0.50000000000000 32.065 > 3 22 S 0.81178052435417 0.06178052435417 0.50000000000000 32.065 > 3 23 S 0.31178052435417 0.56178052435417 0.50000000000000 32.065 > 3 24 S 0.81178052435417 0.56178052435417 0.50000000000000 32.065 > 3 25 S 0.06178052435417 0.18821947564583 0.00000000000000 32.065 > 4 26 S 0.56178052435417 0.18821947564583 0.00000000000000 32.065 > 4 27 S 0.06178052435417 0.68821947564583 0.00000000000000 32.065 > 4 28 S 0.56178052435417 0.68821947564583 0.00000000000000 32.065 > 4 29 S 0.06178052435417 0.18821947564583 0.50000000000000 32.065 > 4 30 S 0.56178052435417 0.18821947564583 0.50000000000000 32.065 > 4 31 S 0.06178052435417 0.68821947564583 0.50000000000000 32.065 > 4 32 S 0.56178052435417 0.68821947564583 0.50000000000000 32.065 > 4 33 S 0.18821947564583 0.43821947564583 0.00000000000000 32.065 > 1 34 S 0.68821947564583 0.43821947564583 0.00000000000000 32.065 > 1 35 S 0.18821947564583 0.93821947564583 0.00000000000000 32.065 > 1 36 S 0.68821947564583 0.93821947564583 0.00000000000000 32.065 > 1 37 S 0.18821947564583 0.43821947564583 0.50000000000000 32.065 > 1 38 S 0.68821947564583 0.43821947564583 0.50000000000000 32.065 > 1 39 S 0.18821947564583 0.93821947564583 0.50000000000000 32.065 > 1 40 S 0.68821947564583 0.93821947564583 0.50000000000000 32.065 > 1 41 S 0.43821947564583 0.31178052435417 0.00000000000000 32.065 > 2 42 S 0.93821947564583 0.31178052435417 0.00000000000000 32.065 > 2 43 S 0.43821947564583 0.81178052435417 0.00000000000000 32.065 > 2 44 S 0.93821947564583 0.81178052435417 0.00000000000000 32.065 > 2 45 S 0.43821947564583 0.31178052435417 0.50000000000000 32.065 > 2 46 S 0.93821947564583 0.31178052435417 0.50000000000000 32.065 > 2 47 S 0.43821947564583 0.81178052435417 0.50000000000000 32.065 > 2 48 S 0.93821947564583 0.81178052435417 0.50000000000000 32.065 > 2 49 S 0.06178052435417 0.31178052435417 0.25000000000000 32.065 > 3 50 S 0.56178052435417 0.31178052435417 0.25000000000000 32.065 > 3 51 S 0.06178052435417 0.81178052435417 0.25000000000000 32.065 > 3 52 S 0.56178052435417 0.81178052435417 0.25000000000000 32.065 > 3 53 S 0.06178052435417 0.31178052435417 0.75000000000000 32.065 > 3 54 S 0.56178052435417 0.31178052435417 0.75000000000000 32.065 > 3 55 S 0.06178052435417 0.81178052435417 0.75000000000000 32.065 > 3 56 S 0.56178052435417 0.81178052435417 0.75000000000000 32.065 > 3 57 S 0.31178052435417 0.43821947564583 0.25000000000000 32.065 > 4 58 S 0.81178052435417 0.43821947564583 0.25000000000000 32.065 > 4 59 S 0.31178052435417 0.93821947564583 0.25000000000000 32.065 > 4 60 S 0.81178052435417 0.93821947564583 0.25000000000000 32.065 > 4 61 S 0.31178052435417 0.43821947564583 0.75000000000000 32.065 > 4 62 S 0.81178052435417 0.43821947564583 0.75000000000000 32.065 > 4 63 S 0.31178052435417 0.93821947564583 0.75000000000000 32.065 > 4 64 S 0.81178052435417 0.93821947564583 0.75000000000000 32.065 > 4 *65 Sr 0.00000000000000 0.00000000000000 0.12500000000000 87.620 > 5 66 Sr 0.50000000000000 0.00000000000000 0.12500000000000 87.620 > 5 67 Sr 0.00000000000000 0.50000000000000 0.12500000000000 87.620 > 5 68 Sr 0.50000000000000 0.50000000000000 0.12500000000000 87.620 > 5 69 Sr 0.00000000000000 0.00000000000000 0.62500000000000 87.620 > 5 70 Sr 0.50000000000000 0.00000000000000 0.62500000000000 87.620 > 5 71 Sr 0.00000000000000 0.50000000000000 0.62500000000000 87.620 > 5 72 Sr 0.50000000000000 0.50000000000000 0.62500000000000 87.620 > 5 73 Sr 0.00000000000000 0.00000000000000 0.37500000000000 87.620 > 6 74 Sr 0.50000000000000 0.00000000000000 0.37500000000000 87.620 > 6 75 Sr 0.00000000000000 0.50000000000000 0.37500000000000 87.620 > 6 76 Sr 0.50000000000000 0.50000000000000 0.37500000000000 87.620 > 6 77 Sr 0.00000000000000 0.00000000000000 0.87500000000000 87.620 > 6 78 Sr 0.50000000000000 0.00000000000000 0.87500000000000 87.620 > 6 79 Sr 0.00000000000000 0.50000000000000 0.87500000000000 87.620 > 6 80 Sr 0.50000000000000 0.50000000000000 0.87500000000000 87.620 > 6 81 Sr 0.25000000000000 0.25000000000000 0.37500000000000 87.620 > 5 82 Sr 0.75000000000000 0.25000000000000 0.37500000000000 87.620 > 5 83 Sr 0.25000000000000 0.75000000000000 0.37500000000000 87.620 > 5 84 Sr 0.75000000000000 0.75000000000000 0.37500000000000 87.620 > 5 85 Sr 0.25000000000000 0.25000000000000 0.87500000000000 87.620 > 5 86 Sr 0.75000000000000 0.25000000000000 0.87500000000000 87.620 > 5 87 Sr 0.25000000000000 0.75000000000000 0.87500000000000 87.620 > 5 88 Sr 0.75000000000000 0.75000000000000 0.87500000000000 87.620 > 5 89 Sr 0.25000000000000 0.25000000000000 0.12500000000000 87.620 > 6 90 Sr 0.75000000000000 0.25000000000000 0.12500000000000 87.620 > 6 91 Sr 0.25000000000000 0.75000000000000 0.12500000000000 87.620 > 6 92 Sr 0.75000000000000 0.75000000000000 0.12500000000000 87.620 > 6 93 Sr 0.25000000000000 0.25000000000000 0.62500000000000 87.620 > 6 94 Sr 0.75000000000000 0.25000000000000 0.62500000000000 87.620 > 6 95 Sr 0.25000000000000 0.75000000000000 0.62500000000000 87.620 > 6 96 Sr 0.75000000000000 0.75000000000000 0.62500000000000 87.620 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2805957 0.0000000 0.0000000 0.0000000 6.2805957 0.0000000 0.0000000 0.0000000 4.8513588 -------------------------- Born effective charges -------------------------- 1 S -1.2171690 0.4681920 0.0000000 0.4681920 -1.2171690 0.0000000 0.0000000 0.0000000 -1.3389834 2 S -1.2171690 -0.4681920 0.0000000 -0.4681920 -1.2171690 0.0000000 0.0000000 0.0000000 -1.3389834 3 S -1.2171690 0.4681920 0.0000000 0.4681920 -1.2171690 0.0000000 0.0000000 0.0000000 -1.3389834 4 S -1.2171690 -0.4681920 0.0000000 -0.4681920 -1.2171690 0.0000000 0.0000000 0.0000000 -1.3389834 5 Sr 2.4343381 0.0000000 0.0000000 0.0000000 2.4343381 0.0000000 0.0000000 0.0000000 2.6779669 6 Sr 2.4343381 0.0000000 0.0000000 0.0000000 2.4343381 0.0000000 0.0000000 0.0000000 2.6779669 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 3492/3492 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 217 Number of blocks in projector: 217 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: 69 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 52 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 45 Use standard eigh solver. Tree of FC basis block matrices: - (217, 212), data: False |-- (45, 43), data: True |-- (51, 50), data: True |-- (52, 52), data: True |-- (69, 67), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.076 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.083 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 3492/3492 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 217 Number of blocks in projector: 217 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: 69 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 52 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 45 Use standard eigh solver. Tree of FC basis block matrices: - (217, 212), data: False |-- (45, 43), data: True |-- (51, 50), data: True |-- (52, 52), data: True |-- (69, 67), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:00:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:00:53]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.016909695000000 3.016909695000000 3.808641895000000 b 3.016909695000000 -3.016909695000000 3.808641895000000 c 3.016909695000000 3.016909695000000 -3.808641895000000 Atomic positions (fractional): 1 S 0.87643895129166 0.37643895129166 0.25287790258333 32.065 2 S 0.62356104870834 0.87643895129166 0.50000000000000 32.065 3 S 0.12356104870834 0.62356104870834 0.74712209741667 32.065 4 S 0.37643895129166 0.12356104870834 0.50000000000000 32.065 5 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 6 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.067638779999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.067638779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.234567580000000 Atomic positions (fractional): 1 S 0.43821947564583 0.18821947564583 0.25000000000000 32.065 > 1 2 S 0.93821947564583 0.18821947564583 0.25000000000000 32.065 > 1 3 S 0.43821947564583 0.68821947564583 0.25000000000000 32.065 > 1 4 S 0.93821947564583 0.68821947564583 0.25000000000000 32.065 > 1 5 S 0.43821947564583 0.18821947564583 0.75000000000000 32.065 > 1 6 S 0.93821947564583 0.18821947564583 0.75000000000000 32.065 > 1 7 S 0.43821947564583 0.68821947564583 0.75000000000000 32.065 > 1 8 S 0.93821947564583 0.68821947564583 0.75000000000000 32.065 > 1 9 S 0.18821947564583 0.06178052435417 0.25000000000000 32.065 > 9 10 S 0.68821947564583 0.06178052435417 0.25000000000000 32.065 > 9 11 S 0.18821947564583 0.56178052435417 0.25000000000000 32.065 > 9 12 S 0.68821947564583 0.56178052435417 0.25000000000000 32.065 > 9 13 S 0.18821947564583 0.06178052435417 0.75000000000000 32.065 > 9 14 S 0.68821947564583 0.06178052435417 0.75000000000000 32.065 > 9 15 S 0.18821947564583 0.56178052435417 0.75000000000000 32.065 > 9 16 S 0.68821947564583 0.56178052435417 0.75000000000000 32.065 > 9 17 S 0.31178052435417 0.06178052435417 0.00000000000000 32.065 > 17 18 S 0.81178052435417 0.06178052435417 0.00000000000000 32.065 > 17 19 S 0.31178052435417 0.56178052435417 0.00000000000000 32.065 > 17 20 S 0.81178052435417 0.56178052435417 0.00000000000000 32.065 > 17 21 S 0.31178052435417 0.06178052435417 0.50000000000000 32.065 > 17 22 S 0.81178052435417 0.06178052435417 0.50000000000000 32.065 > 17 23 S 0.31178052435417 0.56178052435417 0.50000000000000 32.065 > 17 24 S 0.81178052435417 0.56178052435417 0.50000000000000 32.065 > 17 25 S 0.06178052435417 0.18821947564583 0.00000000000000 32.065 > 25 26 S 0.56178052435417 0.18821947564583 0.00000000000000 32.065 > 25 27 S 0.06178052435417 0.68821947564583 0.00000000000000 32.065 > 25 28 S 0.56178052435417 0.68821947564583 0.00000000000000 32.065 > 25 29 S 0.06178052435417 0.18821947564583 0.50000000000000 32.065 > 25 30 S 0.56178052435417 0.18821947564583 0.50000000000000 32.065 > 25 31 S 0.06178052435417 0.68821947564583 0.50000000000000 32.065 > 25 32 S 0.56178052435417 0.68821947564583 0.50000000000000 32.065 > 25 33 S 0.18821947564583 0.43821947564583 0.00000000000000 32.065 > 1 34 S 0.68821947564583 0.43821947564583 0.00000000000000 32.065 > 1 35 S 0.18821947564583 0.93821947564583 0.00000000000000 32.065 > 1 36 S 0.68821947564583 0.93821947564583 0.00000000000000 32.065 > 1 37 S 0.18821947564583 0.43821947564583 0.50000000000000 32.065 > 1 38 S 0.68821947564583 0.43821947564583 0.50000000000000 32.065 > 1 39 S 0.18821947564583 0.93821947564583 0.50000000000000 32.065 > 1 40 S 0.68821947564583 0.93821947564583 0.50000000000000 32.065 > 1 41 S 0.43821947564583 0.31178052435417 0.00000000000000 32.065 > 9 42 S 0.93821947564583 0.31178052435417 0.00000000000000 32.065 > 9 43 S 0.43821947564583 0.81178052435417 0.00000000000000 32.065 > 9 44 S 0.93821947564583 0.81178052435417 0.00000000000000 32.065 > 9 45 S 0.43821947564583 0.31178052435417 0.50000000000000 32.065 > 9 46 S 0.93821947564583 0.31178052435417 0.50000000000000 32.065 > 9 47 S 0.43821947564583 0.81178052435417 0.50000000000000 32.065 > 9 48 S 0.93821947564583 0.81178052435417 0.50000000000000 32.065 > 9 49 S 0.06178052435417 0.31178052435417 0.25000000000000 32.065 > 17 50 S 0.56178052435417 0.31178052435417 0.25000000000000 32.065 > 17 51 S 0.06178052435417 0.81178052435417 0.25000000000000 32.065 > 17 52 S 0.56178052435417 0.81178052435417 0.25000000000000 32.065 > 17 53 S 0.06178052435417 0.31178052435417 0.75000000000000 32.065 > 17 54 S 0.56178052435417 0.31178052435417 0.75000000000000 32.065 > 17 55 S 0.06178052435417 0.81178052435417 0.75000000000000 32.065 > 17 56 S 0.56178052435417 0.81178052435417 0.75000000000000 32.065 > 17 57 S 0.31178052435417 0.43821947564583 0.25000000000000 32.065 > 25 58 S 0.81178052435417 0.43821947564583 0.25000000000000 32.065 > 25 59 S 0.31178052435417 0.93821947564583 0.25000000000000 32.065 > 25 60 S 0.81178052435417 0.93821947564583 0.25000000000000 32.065 > 25 61 S 0.31178052435417 0.43821947564583 0.75000000000000 32.065 > 25 62 S 0.81178052435417 0.43821947564583 0.75000000000000 32.065 > 25 63 S 0.31178052435417 0.93821947564583 0.75000000000000 32.065 > 25 64 S 0.81178052435417 0.93821947564583 0.75000000000000 32.065 > 25 65 Sr 0.00000000000000 0.00000000000000 0.12500000000000 87.620 > 65 66 Sr 0.50000000000000 0.00000000000000 0.12500000000000 87.620 > 65 67 Sr 0.00000000000000 0.50000000000000 0.12500000000000 87.620 > 65 68 Sr 0.50000000000000 0.50000000000000 0.12500000000000 87.620 > 65 69 Sr 0.00000000000000 0.00000000000000 0.62500000000000 87.620 > 65 70 Sr 0.50000000000000 0.00000000000000 0.62500000000000 87.620 > 65 71 Sr 0.00000000000000 0.50000000000000 0.62500000000000 87.620 > 65 72 Sr 0.50000000000000 0.50000000000000 0.62500000000000 87.620 > 65 73 Sr 0.00000000000000 0.00000000000000 0.37500000000000 87.620 > 73 74 Sr 0.50000000000000 0.00000000000000 0.37500000000000 87.620 > 73 75 Sr 0.00000000000000 0.50000000000000 0.37500000000000 87.620 > 73 76 Sr 0.50000000000000 0.50000000000000 0.37500000000000 87.620 > 73 77 Sr 0.00000000000000 0.00000000000000 0.87500000000000 87.620 > 73 78 Sr 0.50000000000000 0.00000000000000 0.87500000000000 87.620 > 73 79 Sr 0.00000000000000 0.50000000000000 0.87500000000000 87.620 > 73 80 Sr 0.50000000000000 0.50000000000000 0.87500000000000 87.620 > 73 81 Sr 0.25000000000000 0.25000000000000 0.37500000000000 87.620 > 65 82 Sr 0.75000000000000 0.25000000000000 0.37500000000000 87.620 > 65 83 Sr 0.25000000000000 0.75000000000000 0.37500000000000 87.620 > 65 84 Sr 0.75000000000000 0.75000000000000 0.37500000000000 87.620 > 65 85 Sr 0.25000000000000 0.25000000000000 0.87500000000000 87.620 > 65 86 Sr 0.75000000000000 0.25000000000000 0.87500000000000 87.620 > 65 87 Sr 0.25000000000000 0.75000000000000 0.87500000000000 87.620 > 65 88 Sr 0.75000000000000 0.75000000000000 0.87500000000000 87.620 > 65 89 Sr 0.25000000000000 0.25000000000000 0.12500000000000 87.620 > 73 90 Sr 0.75000000000000 0.25000000000000 0.12500000000000 87.620 > 73 91 Sr 0.25000000000000 0.75000000000000 0.12500000000000 87.620 > 73 92 Sr 0.75000000000000 0.75000000000000 0.12500000000000 87.620 > 73 93 Sr 0.25000000000000 0.25000000000000 0.62500000000000 87.620 > 73 94 Sr 0.75000000000000 0.25000000000000 0.62500000000000 87.620 > 73 95 Sr 0.25000000000000 0.75000000000000 0.62500000000000 87.620 > 73 96 Sr 0.75000000000000 0.75000000000000 0.62500000000000 87.620 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2805957 0.0000000 0.0000000 0.0000000 6.2805957 0.0000000 0.0000000 0.0000000 4.8513588 -------------------------- Born effective charges -------------------------- 1 S -1.2171690 0.4681920 0.0000000 0.4681920 -1.2171690 0.0000000 0.0000000 0.0000000 -1.3389834 2 S -1.2171690 -0.4681920 0.0000000 -0.4681920 -1.2171690 0.0000000 0.0000000 0.0000000 -1.3389834 3 S -1.2171690 0.4681920 0.0000000 0.4681920 -1.2171690 0.0000000 0.0000000 0.0000000 -1.3389834 4 S -1.2171690 -0.4681920 0.0000000 -0.4681920 -1.2171690 0.0000000 0.0000000 0.0000000 -1.3389834 5 Sr 2.4343381 0.0000000 0.0000000 0.0000000 2.4343381 0.0000000 0.0000000 0.0000000 2.6779669 6 Sr 2.4343381 0.0000000 0.0000000 0.0000000 2.4343381 0.0000000 0.0000000 0.0000000 2.6779669 ---------------------------------------------------------------------------- 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000003 (xzz) 0.00000003 (xzz) 0.00000003 (xzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:00:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:00:57]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.016909695000000 3.016909695000000 3.808641895000000 b 3.016909695000000 -3.016909695000000 3.808641895000000 c 3.016909695000000 3.016909695000000 -3.808641895000000 Atomic positions (fractional): 1 S 0.87643895129166 0.37643895129166 0.25287790258333 32.065 2 S 0.62356104870834 0.87643895129166 0.50000000000000 32.065 3 S 0.12356104870834 0.62356104870834 0.74712209741667 32.065 4 S 0.37643895129166 0.12356104870834 0.50000000000000 32.065 5 Sr 0.25000000000000 0.25000000000000 0.00000000000000 87.620 6 Sr 0.75000000000000 0.75000000000000 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.067638779999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.067638779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.234567580000000 Atomic positions (fractional): 1 S 0.43821947564583 0.18821947564583 0.25000000000000 32.065 > 1 2 S 0.93821947564583 0.18821947564583 0.25000000000000 32.065 > 1 3 S 0.43821947564583 0.68821947564583 0.25000000000000 32.065 > 1 4 S 0.93821947564583 0.68821947564583 0.25000000000000 32.065 > 1 5 S 0.43821947564583 0.18821947564583 0.75000000000000 32.065 > 1 6 S 0.93821947564583 0.18821947564583 0.75000000000000 32.065 > 1 7 S 0.43821947564583 0.68821947564583 0.75000000000000 32.065 > 1 8 S 0.93821947564583 0.68821947564583 0.75000000000000 32.065 > 1 9 S 0.18821947564583 0.06178052435417 0.25000000000000 32.065 > 9 10 S 0.68821947564583 0.06178052435417 0.25000000000000 32.065 > 9 11 S 0.18821947564583 0.56178052435417 0.25000000000000 32.065 > 9 12 S 0.68821947564583 0.56178052435417 0.25000000000000 32.065 > 9 13 S 0.18821947564583 0.06178052435417 0.75000000000000 32.065 > 9 14 S 0.68821947564583 0.06178052435417 0.75000000000000 32.065 > 9 15 S 0.18821947564583 0.56178052435417 0.75000000000000 32.065 > 9 16 S 0.68821947564583 0.56178052435417 0.75000000000000 32.065 > 9 17 S 0.31178052435417 0.06178052435417 0.00000000000000 32.065 > 17 18 S 0.81178052435417 0.06178052435417 0.00000000000000 32.065 > 17 19 S 0.31178052435417 0.56178052435417 0.00000000000000 32.065 > 17 20 S 0.81178052435417 0.56178052435417 0.00000000000000 32.065 > 17 21 S 0.31178052435417 0.06178052435417 0.50000000000000 32.065 > 17 22 S 0.81178052435417 0.06178052435417 0.50000000000000 32.065 > 17 23 S 0.31178052435417 0.56178052435417 0.50000000000000 32.065 > 17 24 S 0.81178052435417 0.56178052435417 0.50000000000000 32.065 > 17 25 S 0.06178052435417 0.18821947564583 0.00000000000000 32.065 > 25 26 S 0.56178052435417 0.18821947564583 0.00000000000000 32.065 > 25 27 S 0.06178052435417 0.68821947564583 0.00000000000000 32.065 > 25 28 S 0.56178052435417 0.68821947564583 0.00000000000000 32.065 > 25 29 S 0.06178052435417 0.18821947564583 0.50000000000000 32.065 > 25 30 S 0.56178052435417 0.18821947564583 0.50000000000000 32.065 > 25 31 S 0.06178052435417 0.68821947564583 0.50000000000000 32.065 > 25 32 S 0.56178052435417 0.68821947564583 0.50000000000000 32.065 > 25 33 S 0.18821947564583 0.43821947564583 0.00000000000000 32.065 > 1 34 S 0.68821947564583 0.43821947564583 0.00000000000000 32.065 > 1 35 S 0.18821947564583 0.93821947564583 0.00000000000000 32.065 > 1 36 S 0.68821947564583 0.93821947564583 0.00000000000000 32.065 > 1 37 S 0.18821947564583 0.43821947564583 0.50000000000000 32.065 > 1 38 S 0.68821947564583 0.43821947564583 0.50000000000000 32.065 > 1 39 S 0.18821947564583 0.93821947564583 0.50000000000000 32.065 > 1 40 S 0.68821947564583 0.93821947564583 0.50000000000000 32.065 > 1 41 S 0.43821947564583 0.31178052435417 0.00000000000000 32.065 > 9 42 S 0.93821947564583 0.31178052435417 0.00000000000000 32.065 > 9 43 S 0.43821947564583 0.81178052435417 0.00000000000000 32.065 > 9 44 S 0.93821947564583 0.81178052435417 0.00000000000000 32.065 > 9 45 S 0.43821947564583 0.31178052435417 0.50000000000000 32.065 > 9 46 S 0.93821947564583 0.31178052435417 0.50000000000000 32.065 > 9 47 S 0.43821947564583 0.81178052435417 0.50000000000000 32.065 > 9 48 S 0.93821947564583 0.81178052435417 0.50000000000000 32.065 > 9 49 S 0.06178052435417 0.31178052435417 0.25000000000000 32.065 > 17 50 S 0.56178052435417 0.31178052435417 0.25000000000000 32.065 > 17 51 S 0.06178052435417 0.81178052435417 0.25000000000000 32.065 > 17 52 S 0.56178052435417 0.81178052435417 0.25000000000000 32.065 > 17 53 S 0.06178052435417 0.31178052435417 0.75000000000000 32.065 > 17 54 S 0.56178052435417 0.31178052435417 0.75000000000000 32.065 > 17 55 S 0.06178052435417 0.81178052435417 0.75000000000000 32.065 > 17 56 S 0.56178052435417 0.81178052435417 0.75000000000000 32.065 > 17 57 S 0.31178052435417 0.43821947564583 0.25000000000000 32.065 > 25 58 S 0.81178052435417 0.43821947564583 0.25000000000000 32.065 > 25 59 S 0.31178052435417 0.93821947564583 0.25000000000000 32.065 > 25 60 S 0.81178052435417 0.93821947564583 0.25000000000000 32.065 > 25 61 S 0.31178052435417 0.43821947564583 0.75000000000000 32.065 > 25 62 S 0.81178052435417 0.43821947564583 0.75000000000000 32.065 > 25 63 S 0.31178052435417 0.93821947564583 0.75000000000000 32.065 > 25 64 S 0.81178052435417 0.93821947564583 0.75000000000000 32.065 > 25 65 Sr 0.00000000000000 0.00000000000000 0.12500000000000 87.620 > 65 66 Sr 0.50000000000000 0.00000000000000 0.12500000000000 87.620 > 65 67 Sr 0.00000000000000 0.50000000000000 0.12500000000000 87.620 > 65 68 Sr 0.50000000000000 0.50000000000000 0.12500000000000 87.620 > 65 69 Sr 0.00000000000000 0.00000000000000 0.62500000000000 87.620 > 65 70 Sr 0.50000000000000 0.00000000000000 0.62500000000000 87.620 > 65 71 Sr 0.00000000000000 0.50000000000000 0.62500000000000 87.620 > 65 72 Sr 0.50000000000000 0.50000000000000 0.62500000000000 87.620 > 65 73 Sr 0.00000000000000 0.00000000000000 0.37500000000000 87.620 > 73 74 Sr 0.50000000000000 0.00000000000000 0.37500000000000 87.620 > 73 75 Sr 0.00000000000000 0.50000000000000 0.37500000000000 87.620 > 73 76 Sr 0.50000000000000 0.50000000000000 0.37500000000000 87.620 > 73 77 Sr 0.00000000000000 0.00000000000000 0.87500000000000 87.620 > 73 78 Sr 0.50000000000000 0.00000000000000 0.87500000000000 87.620 > 73 79 Sr 0.00000000000000 0.50000000000000 0.87500000000000 87.620 > 73 80 Sr 0.50000000000000 0.50000000000000 0.87500000000000 87.620 > 73 81 Sr 0.25000000000000 0.25000000000000 0.37500000000000 87.620 > 65 82 Sr 0.75000000000000 0.25000000000000 0.37500000000000 87.620 > 65 83 Sr 0.25000000000000 0.75000000000000 0.37500000000000 87.620 > 65 84 Sr 0.75000000000000 0.75000000000000 0.37500000000000 87.620 > 65 85 Sr 0.25000000000000 0.25000000000000 0.87500000000000 87.620 > 65 86 Sr 0.75000000000000 0.25000000000000 0.87500000000000 87.620 > 65 87 Sr 0.25000000000000 0.75000000000000 0.87500000000000 87.620 > 65 88 Sr 0.75000000000000 0.75000000000000 0.87500000000000 87.620 > 65 89 Sr 0.25000000000000 0.25000000000000 0.12500000000000 87.620 > 73 90 Sr 0.75000000000000 0.25000000000000 0.12500000000000 87.620 > 73 91 Sr 0.25000000000000 0.75000000000000 0.12500000000000 87.620 > 73 92 Sr 0.75000000000000 0.75000000000000 0.12500000000000 87.620 > 73 93 Sr 0.25000000000000 0.25000000000000 0.62500000000000 87.620 > 73 94 Sr 0.75000000000000 0.25000000000000 0.62500000000000 87.620 > 73 95 Sr 0.25000000000000 0.75000000000000 0.62500000000000 87.620 > 73 96 Sr 0.75000000000000 0.75000000000000 0.62500000000000 87.620 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.2805957 0.0000000 0.0000000 0.0000000 6.2805957 0.0000000 0.0000000 0.0000000 4.8513588 -------------------------- Born effective charges -------------------------- 1 S -1.2171690 0.4681920 0.0000000 0.4681920 -1.2171690 0.0000000 0.0000000 0.0000000 -1.3389834 2 S -1.2171690 -0.4681920 0.0000000 -0.4681920 -1.2171690 0.0000000 0.0000000 0.0000000 -1.3389834 3 S -1.2171690 0.4681920 0.0000000 0.4681920 -1.2171690 0.0000000 0.0000000 0.0000000 -1.3389834 4 S -1.2171690 -0.4681920 0.0000000 -0.4681920 -1.2171690 0.0000000 0.0000000 0.0000000 -1.3389834 5 Sr 2.4343381 0.0000000 0.0000000 0.0000000 2.4343381 0.0000000 0.0000000 0.0000000 2.6779669 6 Sr 2.4343381 0.0000000 0.0000000 0.0000000 2.4343381 0.0000000 0.0000000 0.0000000 2.6779669 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (xzz) 0.00000003 (xzz) 0.00000003 (xzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 8 112 ] Grid generation matrix: [ 0 8 8 ] [ 8 0 8 ] [ 7 7 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.80, Number of G-points: 307, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/100) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 100 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 1.384 ( 0.000 0.000 0.000) 0.000 2.808 ( 0.000 0.000 0.000) 0.000 2.808 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.709 ( 0.000 0.000 0.000) 0.000 5.008 ( 0.000 0.000 0.000) 0.000 5.310 ( 0.000 0.000 0.000) 0.000 5.956 ( 0.000 0.000 0.000) 0.000 5.956 ( 0.000 0.000 0.000) 0.000 6.297 ( 0.000 0.000 0.000) 0.000 6.297 ( 0.000 0.000 0.000) 0.000 7.567 ( 0.000 0.000 0.000) 0.000 13.830 ( 0.000 0.000 0.000) 0.000 14.235 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/100) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 15.097 15.097 0.000) 21.350 0.830 ( 19.880 19.880 0.000) 28.115 1.691 ( 39.296 39.296 0.000) 55.573 1.999 ( 22.300 22.300 0.000) 31.537 2.755 ( -2.119 -2.119 0.000) 2.997 2.839 ( 1.362 1.362 0.000) 1.926 4.097 ( -5.155 -5.155 0.000) 7.290 4.413 ( -7.082 -7.082 0.000) 10.016 4.772 ( 1.387 1.387 0.000) 1.961 4.978 ( -0.341 -0.341 0.000) 0.483 5.492 ( 7.886 7.886 0.000) 11.153 5.960 ( 0.154 0.154 0.000) 0.218 6.259 ( -1.724 -1.724 0.000) 2.438 6.274 ( -1.003 -1.003 0.000) 1.419 6.969 ( -4.969 -4.969 0.000) 7.028 7.368 ( -9.073 -9.073 0.000) 12.831 13.858 ( 1.238 1.238 0.000) 1.751 14.201 ( -1.602 -1.602 0.000) 2.266 ======================= Grid point 2 (3/100) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 13.500 13.500 0.000) 19.092 1.633 ( 18.592 18.592 0.000) 26.293 2.672 ( -1.552 -1.552 0.000) 2.195 2.848 ( 15.275 15.275 0.000) 21.602 2.903 ( 1.510 1.510 0.000) 2.135 3.200 ( 32.904 32.904 0.000) 46.534 3.848 ( -5.255 -5.255 0.000) 7.431 3.982 ( -13.241 -13.241 0.000) 18.726 4.665 ( -5.716 -5.716 0.000) 8.084 5.080 ( 3.835 3.835 0.000) 5.423 5.846 ( 7.488 7.488 0.000) 10.590 5.973 ( 0.865 0.865 0.000) 1.224 6.170 ( -2.304 -2.304 0.000) 3.258 6.229 ( -0.944 -0.944 0.000) 1.335 6.691 ( -8.073 -8.073 0.000) 11.417 6.901 ( -11.952 -11.952 0.000) 16.903 13.916 ( 1.348 1.348 0.000) 1.906 14.110 ( -2.582 -2.582 0.000) 3.652 ======================= Grid point 3 (4/100) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 9.854 9.854 0.000) 13.936 2.324 ( 13.775 13.775 0.000) 19.481 2.634 ( -0.378 -0.378 0.000) 0.535 2.951 ( 0.755 0.755 0.000) 1.068 3.012 ( -5.250 -5.250 0.000) 7.425 3.404 ( -12.790 -12.790 0.000) 18.087 3.853 ( 4.083 4.083 0.000) 5.774 4.368 ( 22.607 22.607 0.000) 31.972 4.383 ( -6.977 -6.977 0.000) 9.867 5.205 ( 1.939 1.939 0.000) 2.742 5.982 ( -0.731 -0.731 0.000) 1.034 6.071 ( 3.282 3.282 0.000) 4.642 6.087 ( -1.515 -1.515 0.000) 2.143 6.206 ( -0.190 -0.190 0.000) 0.269 6.325 ( -9.168 -9.168 0.000) 12.966 6.526 ( -5.015 -5.015 0.000) 7.093 13.955 ( 0.373 0.373 0.000) 0.527 14.011 ( -1.749 -1.749 0.000) 2.473 ======================= Grid point 4 (5/100) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.773 ( 0.000 0.000 0.000) 0.000 2.626 ( -0.000 -0.000 0.000) 0.000 2.648 ( 0.000 0.000 0.000) 0.000 2.836 ( 0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.950 ( 0.000 0.000 0.000) 0.000 4.204 ( -0.000 -0.000 0.000) 0.000 4.910 ( 0.000 0.000 0.000) 0.000 5.243 ( 0.000 0.000 0.000) 0.000 5.919 ( 0.000 0.000 0.000) 0.000 6.055 ( 0.000 0.000 0.000) 0.000 6.066 ( 0.000 0.000 0.000) 0.000 6.190 ( -0.000 -0.000 0.000) 0.000 6.204 ( 0.000 0.000 0.000) 0.000 6.423 ( 0.000 0.000 0.000) 0.000 13.946 ( 0.000 0.000 0.000) 0.000 13.988 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 9 (6/100) ======================= q-point: (-0.13 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( -0.000 -19.671 -16.924) 25.950 0.881 ( -0.000 -27.825 -16.657) 32.430 1.398 ( -0.000 -33.895 -34.300) 48.222 1.840 ( 0.000 -23.395 -8.876) 25.022 2.854 ( -0.000 -0.900 -3.564) 3.676 2.855 ( -0.000 -1.852 -7.033) 7.273 4.188 ( -0.000 2.350 0.873) 2.507 4.308 ( 0.000 -2.309 6.621) 7.012 4.742 ( 0.000 -4.082 1.145) 4.240 5.367 ( 0.000 -9.280 4.258) 10.210 5.468 ( -0.000 23.442 -25.882) 34.920 5.903 ( 0.000 2.582 2.443) 3.555 6.249 ( 0.000 2.112 2.827) 3.529 6.274 ( 0.000 1.103 0.992) 1.484 6.943 ( -0.000 9.291 4.005) 10.118 7.471 ( -0.000 7.483 1.948) 7.732 13.842 ( 0.000 -1.448 0.262) 1.472 14.215 ( -0.000 1.634 0.298) 1.661 ======================= Grid point 11 (7/100) ======================= q-point: (-0.13 -0.01 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 28.382 -8.133 -8.784) 30.804 1.466 ( 23.964 7.174 -14.538) 28.933 2.423 ( 18.150 8.239 8.672) 21.737 2.605 ( 33.614 29.704 -10.977) 46.181 2.810 ( 2.395 -3.883 -6.007) 7.543 3.046 ( 10.015 4.746 -15.220) 18.827 3.991 ( -4.692 -8.969 1.647) 10.255 4.182 ( -10.764 -6.253 2.042) 12.615 4.829 ( 1.334 -2.120 -2.176) 3.318 5.084 ( -6.078 -1.674 -11.161) 12.819 5.672 ( 12.025 5.022 3.877) 13.596 5.902 ( -2.207 3.225 2.713) 4.757 6.197 ( -2.866 0.274 2.615) 3.890 6.230 ( -1.254 -1.315 0.406) 1.862 6.708 ( -12.649 -0.450 4.623) 13.475 7.140 ( -12.310 -9.980 1.976) 15.970 13.892 ( 2.264 0.692 0.249) 2.381 14.151 ( -2.917 -1.422 0.205) 3.252 ======================= Grid point 12 (8/100) ======================= q-point: (-0.13 -0.01 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 22.152 -3.808 -7.341) 23.646 2.134 ( 19.451 11.821 -9.440) 24.641 2.710 ( 1.872 2.181 -0.007) 2.874 2.824 ( 5.325 -1.569 3.599) 6.616 3.261 ( 4.801 -9.412 -7.575) 13.001 3.675 ( -12.220 -11.125 0.209) 16.526 3.796 ( 7.207 6.615 -0.326) 9.788 3.861 ( 19.382 16.393 -0.496) 25.390 4.607 ( -6.741 -8.266 -6.558) 12.521 5.125 ( 1.496 3.533 1.820) 4.247 5.927 ( 4.168 0.138 4.701) 6.284 5.951 ( -1.528 6.741 1.155) 7.008 6.169 ( -1.683 0.653 3.484) 3.924 6.177 ( -0.752 -1.446 -3.895) 4.222 6.445 ( -8.370 -2.385 1.734) 8.874 6.660 ( -11.462 -9.380 1.959) 14.940 13.948 ( 1.900 0.181 0.166) 1.916 14.049 ( -3.034 -1.842 0.103) 3.551 ======================= Grid point 13 (9/100) ======================= q-point: (-0.13 -0.01 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 11.082 -2.465 -5.694) 12.701 2.661 ( 10.214 5.868 -8.362) 14.446 2.744 ( 1.514 -0.906 -8.293) 8.479 2.888 ( 1.546 0.344 6.460) 6.651 3.013 ( 2.232 -12.451 -2.160) 12.833 3.201 ( -4.987 -9.982 0.326) 11.164 3.917 ( 5.367 -2.337 4.349) 7.293 4.252 ( -3.735 -5.057 2.453) 6.749 4.719 ( 9.087 13.672 -0.004) 16.417 5.197 ( -0.027 1.767 2.936) 3.427 5.921 ( -5.030 2.015 -1.176) 5.545 6.065 ( -0.014 1.684 0.930) 1.923 6.108 ( -1.335 2.756 -0.656) 3.132 6.129 ( -1.402 -4.068 1.550) 4.573 6.239 ( -3.419 -1.939 -1.948) 4.387 6.435 ( -0.686 -2.387 2.014) 3.198 13.956 ( -0.745 -0.735 -0.139) 1.056 13.991 ( 0.391 -0.481 0.265) 0.675 ======================= Grid point 17 (10/100) ======================= q-point: (-0.27 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( -0.000 -18.391 -15.254) 23.894 1.727 ( 0.000 -25.573 -13.149) 28.756 2.266 ( 0.000 -11.111 1.506) 11.213 2.641 ( -0.000 -27.119 -29.132) 39.801 2.952 ( -0.000 -0.285 -4.997) 5.005 3.319 ( -0.000 -17.019 -18.197) 24.916 4.060 ( 0.000 5.238 4.212) 6.721 4.181 ( -0.000 7.177 1.397) 7.312 4.812 ( 0.000 -5.058 2.339) 5.573 5.453 ( -0.000 16.164 -15.367) 22.303 5.519 ( 0.000 -14.430 6.308) 15.748 5.782 ( 0.000 2.267 4.183) 4.758 6.092 ( 0.000 4.425 7.047) 8.321 6.233 ( 0.000 0.004 1.287) 1.287 6.613 ( -0.000 11.420 6.153) 12.972 7.190 ( -0.000 14.643 2.943) 14.936 13.879 ( 0.000 -2.635 0.399) 2.665 14.160 ( -0.000 2.885 0.373) 2.909 ======================= Grid point 18 (11/100) ======================= q-point: (-0.27 -0.02 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 5.176 -5.176 -25.176) 26.219 1.417 ( 12.848 -12.848 -21.041) 27.800 2.120 ( 6.313 -6.313 -6.227) 10.885 2.390 ( 22.275 -22.275 -32.361) 45.162 2.935 ( 0.030 -0.030 -8.194) 8.194 3.130 ( 7.990 -7.990 -12.706) 17.004 4.074 ( -6.184 6.184 1.178) 8.824 4.256 ( -1.490 1.490 2.869) 3.560 4.749 ( 3.290 -3.290 1.912) 5.031 5.338 ( 8.017 -8.017 7.578) 13.637 5.601 ( -10.964 10.964 -11.685) 19.415 5.876 ( 0.385 -0.385 3.740) 3.779 6.159 ( -2.313 2.313 5.723) 6.592 6.231 ( -0.777 0.777 1.793) 2.103 6.769 ( -7.265 7.265 7.254) 12.577 7.338 ( -8.469 8.469 1.547) 12.077 13.849 ( 1.242 -1.242 0.416) 1.805 14.191 ( -1.515 1.515 0.483) 2.196 ======================= Grid point 20 (12/100) ======================= q-point: (-0.27 -0.02 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( 19.980 -3.647 -8.483) 22.010 2.228 ( 22.865 0.639 -11.791) 25.734 2.492 ( 8.223 2.080 8.115) 11.738 2.929 ( -1.177 0.366 -4.591) 4.754 3.447 ( 21.972 19.106 -13.024) 31.897 3.633 ( 11.550 -8.691 -10.277) 17.736 3.871 ( -0.935 -5.151 -0.654) 5.276 3.915 ( -9.070 -7.204 2.564) 11.863 4.876 ( 0.240 -3.839 -0.908) 3.952 5.091 ( -10.038 -1.704 -6.968) 12.338 5.775 ( -0.748 7.299 0.194) 7.340 5.840 ( 7.608 -1.430 6.540) 10.134 6.026 ( -3.572 3.129 7.013) 8.469 6.252 ( 2.860 -1.548 -0.536) 3.296 6.406 ( -7.167 1.128 3.138) 7.905 6.777 ( -17.358 -5.693 2.781) 18.478 13.942 ( 2.990 0.014 0.311) 3.006 14.078 ( -3.584 -1.102 0.163) 3.753 ======================= Grid point 21 (13/100) ======================= q-point: (-0.27 -0.02 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( 11.157 -4.750 -6.329) 13.678 2.649 ( 2.035 2.682 10.340) 10.874 2.733 ( 17.404 5.315 -10.372) 20.946 2.904 ( -2.852 1.643 -4.491) 5.569 3.354 ( -1.390 -13.245 -3.385) 13.742 3.481 ( -3.263 -15.584 0.238) 15.924 3.963 ( 10.319 -7.356 0.920) 12.706 4.125 ( 3.931 7.837 6.079) 10.669 4.670 ( 0.215 -1.619 -8.929) 9.077 5.074 ( 0.570 2.125 4.800) 5.280 5.859 ( -5.095 5.159 -0.441) 7.264 5.926 ( -0.073 5.624 1.784) 5.900 6.060 ( 0.842 1.162 1.624) 2.167 6.214 ( -3.236 0.602 -0.995) 3.439 6.313 ( -10.961 -4.812 0.815) 11.999 6.449 ( 4.664 -2.598 1.651) 5.588 13.979 ( -1.307 -1.022 -0.209) 1.672 13.997 ( 0.870 -0.699 0.357) 1.172 ======================= Grid point 22 (14/100) ======================= q-point: (-0.27 -0.02 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( 3.090 -3.090 -5.178) 6.776 2.673 ( -2.685 2.685 12.285) 12.859 2.885 ( -3.229 3.229 -4.603) 6.484 3.062 ( 6.138 -6.138 -13.110) 15.723 3.212 ( 10.288 -10.288 -2.007) 14.687 3.229 ( 6.728 -6.728 -1.368) 9.613 3.947 ( 5.493 -5.493 5.118) 9.303 4.118 ( 4.174 -4.174 10.124) 11.720 4.784 ( -2.476 2.476 -3.150) 4.710 5.108 ( -0.151 0.151 5.057) 5.061 5.836 ( -5.899 5.899 -1.991) 8.577 6.005 ( -4.938 4.938 2.531) 7.429 6.078 ( -2.101 2.101 0.130) 2.974 6.139 ( 0.109 -0.109 -4.326) 4.329 6.189 ( -1.917 1.917 -0.103) 2.713 6.477 ( 6.870 -6.870 0.970) 9.764 13.940 ( -0.816 0.816 -0.201) 1.171 14.010 ( 1.626 -1.626 0.208) 2.309 ======================= Grid point 26 (15/100) ======================= q-point: (-0.40 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.039 ( -0.000 -13.492 -12.499) 18.392 2.304 ( 0.000 -10.740 0.424) 10.749 2.487 ( 0.000 -13.104 -6.738) 14.735 2.967 ( -0.000 4.577 -2.018) 5.002 3.605 ( -0.000 -16.544 -21.489) 27.120 3.847 ( 0.000 3.390 7.151) 7.914 3.937 ( -0.000 -12.308 -8.248) 14.816 3.988 ( -0.000 9.979 -1.613) 10.108 4.845 ( 0.000 -4.767 4.028) 6.240 5.318 ( -0.000 19.012 -7.668) 20.500 5.691 ( 0.000 -0.357 1.864) 1.898 5.739 ( 0.000 -15.794 2.708) 16.024 5.844 ( 0.000 3.980 7.161) 8.193 6.262 ( 0.000 -6.313 1.977) 6.616 6.287 ( 0.000 8.797 6.641) 11.023 6.803 ( -0.000 18.048 0.334) 18.051 13.935 ( 0.000 -3.465 0.320) 3.480 14.087 ( -0.000 3.559 0.179) 3.563 ======================= Grid point 27 (16/100) ======================= q-point: (-0.40 -0.03 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 0.008 -10.765 -20.186) 22.877 2.073 ( 6.999 -14.082 -15.264) 21.915 2.274 ( -1.383 -5.088 -2.320) 5.761 3.092 ( 5.223 1.750 -8.297) 9.959 3.378 ( 12.827 -17.641 -25.698) 33.706 3.601 ( -1.488 -12.961 -9.548) 16.167 3.885 ( -8.050 8.018 2.931) 11.733 4.118 ( -5.102 7.649 0.590) 9.214 4.775 ( 1.330 -3.073 3.211) 4.639 5.427 ( 4.499 -14.014 6.711) 16.176 5.571 ( -7.485 11.675 -8.569) 16.303 5.798 ( 4.987 1.870 2.236) 5.776 5.923 ( -0.630 3.036 10.934) 11.365 6.191 ( -0.046 -1.008 2.441) 2.641 6.454 ( -2.529 7.855 7.237) 10.976 7.076 ( -6.696 13.736 1.287) 15.335 13.878 ( 0.710 -2.342 0.407) 2.481 14.138 ( -1.319 2.614 0.398) 2.954 ======================= Grid point 30 (17/100) ======================= q-point: (-0.40 -0.03 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( 6.449 -1.886 -6.608) 9.424 2.406 ( -0.787 0.558 9.965) 10.012 2.804 ( 14.464 2.708 -4.805) 15.480 2.866 ( -8.472 2.870 1.949) 9.155 3.660 ( -4.864 -8.042 -5.099) 10.692 3.737 ( 1.595 -10.121 2.959) 10.665 3.977 ( 6.518 2.782 -4.941) 8.639 4.068 ( 4.058 -2.951 3.780) 6.282 4.905 ( -8.657 -4.424 -5.999) 11.424 4.990 ( 7.304 -2.020 3.191) 8.222 5.763 ( 0.199 4.619 -1.494) 4.859 5.792 ( -4.067 4.115 1.651) 6.016 6.025 ( 7.943 1.844 -2.047) 8.407 6.111 ( -9.311 1.877 6.275) 11.384 6.416 ( -13.262 -2.010 -2.762) 13.695 6.464 ( 11.715 -1.659 2.027) 12.004 14.001 ( -1.972 -0.678 -0.177) 2.093 14.005 ( 1.775 -0.539 0.238) 1.871 ======================= Grid point 31 (18/100) ======================= q-point: ( 0.60 -0.03 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.210 ( -4.172 -0.407 -0.843) 4.276 2.365 ( -4.087 1.541 12.129) 12.891 2.740 ( -10.776 6.697 6.577) 14.291 3.210 ( 13.766 6.370 -1.196) 15.215 3.463 ( 6.112 -10.852 -2.704) 12.745 3.552 ( 3.697 -13.640 -4.788) 14.921 3.880 ( -4.061 -6.899 8.672) 11.802 4.106 ( 2.535 -1.612 7.275) 7.870 4.784 ( -2.801 2.874 -3.206) 5.136 5.119 ( 12.002 -7.761 0.757) 14.312 5.748 ( -9.806 5.646 -2.122) 11.512 5.862 ( -3.019 6.302 -1.309) 7.110 5.978 ( -6.411 4.251 2.417) 8.063 6.177 ( 1.446 1.295 -2.636) 3.273 6.242 ( -1.150 -0.334 -4.508) 4.665 6.629 ( 12.056 -7.804 0.459) 14.369 13.933 ( -2.239 0.289 -0.254) 2.272 14.044 ( 2.663 -1.689 -0.007) 3.154 ======================= Grid point 34 (19/100) ======================= q-point: ( 0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( 0.000 7.360 4.954) 8.872 2.401 ( -0.000 -0.899 -8.820) 8.866 2.780 ( -0.000 13.195 3.166) 13.569 2.837 ( 0.000 -8.012 -2.747) 8.470 3.731 ( 0.000 -5.243 8.455) 9.949 3.845 ( -0.000 3.966 -4.350) 5.886 3.956 ( 0.000 8.236 7.509) 11.146 4.099 ( -0.000 1.776 -6.174) 6.425 4.959 ( 0.000 -14.413 5.155) 15.307 5.018 ( -0.000 13.285 -1.254) 13.344 5.710 ( 0.000 1.326 2.042) 2.434 5.745 ( 0.000 -5.582 -1.788) 5.861 6.004 ( -0.000 9.531 1.499) 9.648 6.089 ( 0.000 -11.455 -6.705) 13.273 6.437 ( 0.000 -15.829 2.450) 16.017 6.481 ( -0.000 14.380 -1.863) 14.500 14.009 ( 0.000 -3.887 0.069) 3.887 14.010 ( -0.000 3.677 -0.129) 3.680 ======================= Grid point 35 (20/100) ======================= q-point: (-0.54 -0.04 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( -3.194 -5.099 -5.962) 8.470 2.342 ( 0.981 -3.719 -9.772) 10.502 2.655 ( 1.814 -11.071 -8.677) 14.183 3.069 ( 6.009 10.211 -1.132) 11.902 3.634 ( -4.960 2.268 8.147) 9.804 3.829 ( -11.928 3.953 0.792) 12.590 3.975 ( -1.757 -4.413 -8.450) 9.693 4.103 ( 0.665 -0.031 -12.219) 12.237 4.754 ( 0.146 -3.733 4.996) 6.239 5.293 ( -7.644 18.260 1.121) 19.827 5.650 ( 3.990 -11.397 3.238) 12.502 5.747 ( 3.409 -2.701 2.806) 5.176 5.878 ( 5.209 -8.240 -3.857) 10.484 6.161 ( 0.063 2.934 3.795) 4.798 6.232 ( 1.301 -2.357 4.708) 5.423 6.760 ( -4.542 15.012 -0.436) 15.690 13.930 ( 0.023 -3.228 0.246) 3.238 14.073 ( -1.022 3.151 0.104) 3.314 ======================= Grid point 36 (21/100) ======================= q-point: (-0.54 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( 2.066 -2.066 -10.550) 10.947 2.302 ( 1.297 -1.297 -8.807) 8.996 2.534 ( 8.469 -8.469 -12.593) 17.379 3.394 ( 2.334 -2.334 -7.886) 8.549 3.530 ( -2.622 2.622 8.903) 9.644 3.654 ( -11.079 11.079 0.340) 15.672 3.902 ( -1.436 1.436 -6.363) 6.679 4.101 ( 0.208 -0.208 -15.001) 15.004 4.741 ( 1.465 -1.465 3.127) 3.751 5.412 ( -14.952 14.952 2.235) 21.263 5.510 ( 11.371 -11.371 2.535) 16.280 5.773 ( 5.183 -5.183 4.298) 8.498 5.880 ( 4.001 -4.001 -0.301) 5.666 6.157 ( 1.444 -1.444 2.640) 3.337 6.278 ( -2.382 2.382 6.001) 6.882 6.872 ( -10.754 10.754 0.723) 15.226 13.894 ( 1.485 -1.485 0.306) 2.122 14.095 ( -2.186 2.186 0.215) 3.098 ======================= Grid point 39 (22/100) ======================= q-point: ( 0.46 -0.04 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( -13.429 -1.164 13.212) 18.874 2.328 ( -8.415 2.227 -2.609) 9.087 2.481 ( -14.792 0.768 8.817) 17.237 3.016 ( 5.516 4.483 4.120) 8.216 3.725 ( -13.517 9.773 15.595) 22.835 3.737 ( 3.883 -10.799 -0.746) 11.500 3.844 ( -2.828 -6.672 -1.588) 7.418 3.945 ( 1.449 -4.715 5.538) 7.416 4.838 ( -3.538 -0.619 -3.748) 5.191 5.237 ( 17.101 -6.758 6.606) 19.539 5.729 ( -9.324 1.611 -5.125) 10.761 5.781 ( -2.930 5.485 0.510) 6.239 5.893 ( 0.324 3.855 -6.114) 7.235 6.230 ( -0.949 -1.187 -2.867) 3.245 6.321 ( 2.794 1.271 -5.046) 5.906 6.754 ( 16.782 -4.667 -0.033) 17.419 13.935 ( -3.114 0.025 -0.318) 3.130 14.075 ( 3.388 -1.074 -0.156) 3.558 ======================= Grid point 40 (23/100) ======================= q-point: ( 0.46 -0.04 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( -6.694 6.694 19.163) 21.374 2.279 ( -12.227 12.227 14.463) 22.543 2.284 ( -3.245 3.245 -3.950) 6.055 3.190 ( -2.465 2.465 13.007) 13.466 3.555 ( 2.913 -2.913 5.646) 6.989 3.692 ( -15.149 15.149 15.163) 26.247 3.715 ( 6.043 -6.043 -5.484) 10.154 3.953 ( 10.239 -10.239 1.529) 14.561 4.801 ( -1.137 1.137 -3.028) 3.429 5.350 ( 12.879 -12.879 7.667) 19.761 5.579 ( -9.466 9.466 -4.897) 14.254 5.889 ( -2.965 2.965 -1.135) 4.343 5.926 ( -1.123 1.123 -10.263) 10.385 6.199 ( -0.901 0.901 -1.639) 2.077 6.389 ( 3.563 -3.563 -6.068) 7.887 6.884 ( 11.450 -11.450 -0.505) 16.201 13.901 ( -1.451 1.451 -0.383) 2.088 14.100 ( 2.346 -2.346 -0.268) 3.329 ======================= Grid point 42 (24/100) ======================= q-point: ( 0.33 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( -0.000 19.985 7.774) 21.443 2.261 ( -0.000 24.656 5.443) 25.250 2.477 ( -0.000 8.657 -6.162) 10.626 2.924 ( 0.000 -0.989 2.496) 2.685 3.210 ( 0.000 24.277 19.776) 31.313 3.716 ( 0.000 20.020 13.950) 24.401 3.966 ( -0.000 -2.885 -4.754) 5.561 3.969 ( 0.000 -11.892 0.360) 11.898 4.909 ( -0.000 4.445 -2.813) 5.261 5.124 ( 0.000 -15.230 12.165) 19.492 5.683 ( 0.000 -0.032 0.264) 0.266 5.872 ( -0.000 10.816 -8.381) 13.683 5.978 ( -0.000 -7.105 -6.832) 9.857 6.278 ( -0.000 5.738 0.410) 5.752 6.382 ( 0.000 -10.653 -2.548) 10.954 6.839 ( 0.000 -18.895 -3.767) 19.267 13.942 ( -0.000 3.343 -0.318) 3.358 14.090 ( 0.000 -3.776 -0.172) 3.780 ======================= Grid point 43 (25/100) ======================= q-point: ( 0.33 -0.04 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( -4.684 12.880 1.613) 13.800 2.605 ( 1.476 3.329 -10.566) 11.175 2.682 ( -1.071 19.129 8.065) 20.787 2.885 ( 0.443 -2.946 -0.279) 2.992 3.555 ( -3.512 -6.768 5.638) 9.483 3.768 ( -10.192 -1.236 -0.380) 10.273 3.915 ( 6.902 15.338 1.415) 16.879 4.094 ( -4.752 13.566 1.225) 14.426 4.770 ( -5.523 -7.975 7.943) 12.537 5.039 ( 1.128 4.410 -2.438) 5.164 5.741 ( 5.369 -1.565 0.732) 5.640 5.829 ( 3.602 -7.560 -2.424) 8.718 6.035 ( 1.015 2.841 -2.536) 3.941 6.196 ( 0.954 -6.655 -0.656) 6.755 6.396 ( -2.887 -16.954 -2.121) 17.328 6.489 ( -1.245 11.010 -0.687) 11.102 13.998 ( -0.801 -2.150 0.099) 2.297 14.009 ( -0.410 1.599 -0.238) 1.668 ======================= Grid point 44 (26/100) ======================= q-point: ( 0.33 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.187 ( -5.596 2.797 -0.487) 6.275 2.628 ( 1.553 -2.963 -13.521) 13.929 2.823 ( 2.288 -3.764 -2.438) 5.035 3.091 ( 1.701 15.219 10.403) 18.513 3.386 ( -7.616 5.344 3.717) 10.019 3.504 ( -14.919 2.988 1.688) 15.309 4.040 ( -3.848 -2.365 -7.757) 8.976 4.249 ( -6.045 9.461 -7.597) 13.556 4.701 ( 4.081 0.627 5.554) 6.921 5.133 ( -2.999 5.766 -1.299) 6.628 5.710 ( 5.674 -9.675 1.791) 11.358 5.867 ( 7.814 -4.658 -1.344) 9.196 6.029 ( 2.395 -7.019 -2.519) 7.833 6.137 ( 1.185 -0.377 2.031) 2.381 6.159 ( 0.890 -2.747 3.697) 4.691 6.635 ( -7.553 10.795 -0.151) 13.176 13.929 ( 0.274 -2.287 0.169) 2.310 14.044 ( -1.571 2.460 -0.054) 2.919 ======================= Grid point 48 (27/100) ======================= q-point: ( 0.33 -0.04 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -18.204 -1.915 17.209) 25.124 1.768 ( -20.457 6.415 16.665) 27.155 2.296 ( -9.891 3.587 -4.254) 11.349 2.900 ( -17.409 14.678 16.539) 28.143 2.961 ( -9.705 7.046 12.956) 17.655 3.348 ( -12.962 2.372 15.845) 20.608 3.948 ( 5.636 -8.264 -2.952) 10.429 4.143 ( 9.286 -5.205 -1.915) 10.816 4.824 ( -3.622 0.950 -1.880) 4.190 5.345 ( 12.936 -7.746 14.066) 20.620 5.568 ( -13.051 3.970 -6.730) 15.211 5.847 ( 2.655 4.396 -2.916) 5.906 6.101 ( 3.195 0.605 -7.482) 8.158 6.222 ( -0.107 -0.781 -0.890) 1.189 6.592 ( 9.315 -2.297 -7.228) 12.012 7.103 ( 13.830 -7.903 -1.731) 16.022 13.886 ( -2.300 0.701 -0.395) 2.437 14.145 ( 2.794 -1.386 -0.347) 3.138 ======================= Grid point 50 (28/100) ======================= q-point: ( 0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( -0.000 25.455 6.914) 26.377 1.525 ( -0.000 32.314 7.821) 33.247 2.158 ( -0.000 37.312 20.609) 42.625 2.355 ( -0.000 21.900 -7.613) 23.186 2.874 ( 0.000 1.028 3.149) 3.312 2.977 ( 0.000 12.669 17.253) 21.405 4.122 ( 0.000 -3.899 -2.278) 4.515 4.229 ( 0.000 -9.221 -3.682) 9.929 4.844 ( -0.000 5.357 -1.104) 5.470 5.123 ( 0.000 -12.187 17.981) 21.722 5.608 ( -0.000 11.339 -3.133) 11.764 5.857 ( -0.000 0.355 -3.427) 3.446 6.193 ( -0.000 -3.498 -3.630) 5.041 6.245 ( 0.000 -1.496 -0.137) 1.502 6.703 ( 0.000 -14.075 -3.206) 14.435 7.253 ( 0.000 -13.375 -3.306) 13.777 13.885 ( -0.000 2.603 -0.253) 2.615 14.166 ( 0.000 -3.018 -0.214) 3.025 ======================= Grid point 51 (29/100) ======================= q-point: ( 0.20 -0.05 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( -6.997 25.875 0.667) 26.813 1.993 ( -2.724 26.045 12.338) 28.948 2.665 ( 1.774 6.704 -8.544) 11.004 2.868 ( -1.976 2.351 0.909) 3.203 3.258 ( 26.596 27.339 6.878) 38.757 3.408 ( -3.710 23.034 12.372) 26.408 3.867 ( -7.408 -8.646 -0.214) 11.388 3.958 ( -7.488 -6.996 -1.645) 10.379 4.778 ( -7.808 -5.999 7.205) 12.201 5.038 ( 4.643 1.050 -0.140) 4.762 5.782 ( 7.922 -1.980 -0.449) 8.178 5.967 ( -3.264 5.909 -6.710) 9.518 6.137 ( 2.217 -2.560 -4.272) 5.452 6.214 ( -2.044 0.449 3.152) 3.783 6.430 ( 2.923 -11.383 0.141) 11.753 6.846 ( -7.275 -16.051 -3.718) 18.011 13.946 ( -0.002 2.891 -0.195) 2.897 14.081 ( -1.110 -3.710 -0.105) 3.874 ======================= Grid point 52 (30/100) ======================= q-point: ( 0.20 -0.05 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( -10.053 17.272 1.595) 20.048 2.526 ( 5.935 17.839 9.426) 21.031 2.766 ( -0.890 3.341 1.361) 3.715 2.884 ( -0.211 0.943 -5.085) 5.176 3.296 ( -13.084 -1.114 2.702) 13.407 3.484 ( -16.020 -3.984 -0.150) 16.509 3.977 ( -2.989 12.055 -0.377) 12.426 4.234 ( 14.276 10.317 -5.414) 18.427 4.511 ( -1.931 -0.120 7.657) 7.898 5.146 ( 2.952 0.735 -2.760) 4.108 5.860 ( 4.612 -6.833 -0.514) 8.260 5.960 ( 5.311 -1.075 -1.845) 5.724 6.092 ( 0.119 -4.043 0.143) 4.047 6.162 ( 0.417 -1.739 1.627) 2.418 6.346 ( -6.615 -8.405 -1.182) 10.761 6.480 ( -1.721 1.278 -1.647) 2.703 13.976 ( -1.090 -1.403 0.099) 1.779 14.003 ( -0.623 0.769 -0.218) 1.013 ======================= Grid point 53 (31/100) ======================= q-point: ( 0.20 -0.05 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( -8.112 8.112 1.287) 11.544 2.789 ( -2.602 2.602 4.574) 5.871 2.796 ( -2.227 2.227 5.718) 6.529 2.906 ( -1.274 1.274 -4.033) 4.417 3.179 ( -11.784 11.784 1.316) 16.717 3.203 ( -5.275 5.275 1.735) 7.659 4.044 ( -6.416 6.416 -4.836) 10.281 4.238 ( -2.961 2.961 -2.301) 4.777 4.764 ( 4.483 -4.483 -0.770) 6.387 5.185 ( 0.953 -0.953 -2.890) 3.189 5.800 ( 5.889 -5.889 1.610) 8.482 6.044 ( 4.633 -4.633 -0.726) 6.592 6.073 ( 1.341 -1.341 1.787) 2.606 6.091 ( 0.597 -0.597 -1.349) 1.591 6.180 ( 2.405 -2.405 1.110) 3.577 6.494 ( -5.733 5.733 -0.737) 8.141 13.937 ( 0.778 -0.778 0.106) 1.106 14.014 ( -1.487 1.487 -0.148) 2.109 ======================= Grid point 58 (32/100) ======================= q-point: ( 0.20 -0.05 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( -9.442 9.442 21.580) 25.377 1.038 ( -16.078 16.078 18.429) 29.268 1.883 ( -33.678 33.678 19.908) 51.621 2.030 ( -16.957 16.957 3.260) 24.202 2.806 ( 1.582 -1.582 5.148) 5.613 2.922 ( -3.930 3.930 8.494) 10.151 4.091 ( 5.414 -5.414 -0.603) 7.680 4.327 ( 2.341 -2.341 -5.007) 6.002 4.774 ( -2.792 2.792 -0.677) 4.006 5.272 ( 11.799 -11.799 22.093) 27.687 5.452 ( -7.903 7.903 -4.259) 11.961 5.936 ( -0.120 0.120 -2.420) 2.426 6.244 ( 1.037 -1.037 -3.113) 3.441 6.253 ( 1.410 -1.410 -0.637) 2.094 6.901 ( 5.346 -5.346 -6.306) 9.845 7.360 ( 8.913 -8.913 -0.817) 12.631 13.855 ( -1.240 1.240 -0.263) 1.773 14.198 ( 1.579 -1.579 -0.282) 2.251 ======================= Grid point 59 (33/100) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( -0.000 28.250 0.000) 28.250 0.706 ( -0.000 35.751 0.000) 35.751 1.003 ( -0.000 47.479 0.000) 47.479 1.752 ( -0.000 30.480 0.000) 30.480 2.787 ( 0.000 -1.665 -0.000) 1.665 2.817 ( -0.000 0.910 0.000) 0.910 4.196 ( 0.000 -1.593 -0.000) 1.593 4.488 ( 0.000 -6.802 -0.000) 6.802 4.752 ( -0.000 3.936 0.000) 3.936 4.985 ( 0.000 -2.290 -0.000) 2.290 5.408 ( -0.000 9.099 0.000) 9.099 5.927 ( 0.000 -2.520 -0.000) 2.520 6.278 ( 0.000 -1.765 -0.000) 1.765 6.283 ( 0.000 -1.289 -0.000) 1.289 6.988 ( 0.000 -8.463 -0.000) 8.463 7.495 ( 0.000 -6.856 -0.000) 6.856 13.845 ( -0.000 1.450 0.000) 1.450 14.217 ( 0.000 -1.662 -0.000) 1.662 ======================= Grid point 60 (34/100) ======================= q-point: ( 0.06 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( -16.446 35.368 0.000) 39.005 1.303 ( 12.303 24.443 0.000) 27.365 2.480 ( 33.216 36.546 0.000) 49.386 2.590 ( 11.041 32.357 0.000) 34.189 2.721 ( -2.750 -0.694 0.000) 2.836 2.868 ( 1.751 1.497 -0.000) 2.303 4.007 ( -9.517 -4.320 0.000) 10.452 4.206 ( -7.620 -12.275 -0.000) 14.448 4.775 ( -4.974 -1.749 0.000) 5.273 4.990 ( 4.616 1.824 -0.000) 4.964 5.708 ( 5.630 11.262 0.000) 12.590 5.932 ( 2.830 -1.154 -0.000) 3.056 6.210 ( -1.470 -2.880 -0.000) 3.233 6.242 ( -0.345 -1.970 -0.000) 2.000 6.752 ( 0.664 -14.796 -0.000) 14.811 7.162 ( -11.159 -11.249 -0.000) 15.845 13.895 ( 0.687 2.250 0.000) 2.353 14.153 ( -1.433 -2.962 -0.000) 3.291 ======================= Grid point 61 (35/100) ======================= q-point: ( 0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( -5.897 24.998 0.000) 25.684 2.038 ( 13.070 19.790 0.000) 23.716 2.671 ( -2.902 1.608 0.000) 3.318 2.930 ( 1.248 1.160 -0.000) 1.704 3.154 ( -7.155 12.065 0.000) 14.027 3.677 ( -10.033 -11.785 -0.000) 15.477 3.791 ( 10.643 9.577 -0.000) 14.317 3.859 ( 13.901 18.127 0.000) 22.843 4.540 ( -7.866 -6.212 0.000) 10.023 5.143 ( 4.013 2.210 -0.000) 4.582 5.959 ( 7.237 -1.358 -0.000) 7.363 5.995 ( -1.321 4.219 0.000) 4.421 6.118 ( -1.414 -2.650 -0.000) 3.004 6.203 ( 0.352 -1.535 -0.000) 1.575 6.461 ( -1.889 -10.231 -0.000) 10.404 6.682 ( -10.275 -10.576 -0.000) 14.746 13.950 ( 0.157 1.852 0.000) 1.859 14.050 ( -1.840 -3.050 -0.000) 3.562 ======================= Grid point 62 (36/100) ======================= q-point: ( 0.06 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( -3.721 12.895 0.000) 13.421 2.577 ( 6.033 9.926 0.000) 11.616 2.660 ( -2.878 2.845 0.000) 4.046 2.964 ( 0.291 0.565 0.000) 0.636 2.983 ( -12.470 3.455 0.000) 12.940 3.204 ( -9.705 -5.726 0.000) 11.268 3.960 ( -0.884 5.976 0.000) 6.041 4.267 ( -5.695 -3.740 0.000) 6.813 4.725 ( 16.318 10.720 -0.000) 19.524 5.225 ( 1.744 0.042 -0.000) 1.744 5.910 ( 0.677 -6.032 -0.000) 6.070 6.057 ( -0.232 -1.346 -0.000) 1.366 6.108 ( 5.022 0.423 -0.000) 5.040 6.181 ( -7.357 -4.495 0.000) 8.621 6.193 ( 1.036 -1.098 -0.000) 1.509 6.455 ( -2.330 -1.156 0.000) 2.601 13.955 ( -0.748 -0.764 -0.000) 1.069 13.993 ( -0.467 0.371 0.000) 0.596 ======================= Grid point 67 (37/100) ======================= q-point: (-0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( -0.000 -0.000 -28.336) 28.336 0.534 ( -0.000 -0.000 -28.336) 28.336 0.954 ( -0.000 -0.000 -50.425) 50.425 1.560 ( -0.000 -0.000 -17.387) 17.387 2.841 ( -0.000 -0.000 -3.445) 3.445 2.841 ( -0.000 -0.000 -3.445) 3.445 4.214 ( -0.000 -0.000 -0.170) 0.170 4.214 ( -0.000 -0.000 -0.170) 0.170 4.695 ( 0.000 0.000 1.418) 1.418 5.267 ( 0.000 0.000 4.451) 4.451 5.932 ( 0.000 0.000 2.440) 2.440 5.932 ( 0.000 0.000 2.440) 2.440 6.286 ( 0.000 0.000 1.157) 1.157 6.286 ( 0.000 0.000 1.157) 1.157 7.087 ( 0.000 0.000 2.437) 2.437 7.555 ( 0.000 0.000 1.203) 1.203 13.827 ( 0.000 0.000 0.258) 0.258 14.232 ( 0.000 0.000 0.329) 0.329 ======================= Grid point 69 (38/100) ======================= q-point: (-0.07 -0.07 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 11.970 11.970 -12.253) 20.897 1.745 ( 17.308 17.308 -11.005) 26.837 2.616 ( 9.285 9.285 12.605) 18.202 2.746 ( -0.907 -0.907 -7.612) 7.720 3.149 ( 5.214 5.214 -14.071) 15.886 3.256 ( 30.675 30.675 -6.048) 43.800 3.837 ( -5.101 -5.101 1.269) 7.325 3.974 ( -12.945 -12.945 0.821) 18.326 4.743 ( -5.827 -5.827 -6.810) 10.691 5.089 ( 1.606 1.606 -1.612) 2.785 5.798 ( 6.899 6.899 4.834) 10.888 5.952 ( 1.289 1.289 1.754) 2.530 6.193 ( -1.196 -1.196 -1.711) 2.406 6.201 ( -0.974 -0.974 3.172) 3.458 6.636 ( -7.247 -7.247 5.479) 11.621 6.898 ( -11.996 -11.996 0.272) 16.967 13.914 ( 1.365 1.365 0.229) 1.944 14.109 ( -2.555 -2.555 0.160) 3.617 ======================= Grid point 70 (39/100) ======================= q-point: (-0.07 -0.07 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 9.208 9.208 -8.266) 15.424 2.407 ( 13.559 13.559 -8.324) 20.904 2.731 ( 0.073 0.073 -9.978) 9.978 2.836 ( 2.527 2.527 8.790) 9.489 3.077 ( -7.100 -7.100 -3.649) 10.684 3.397 ( -12.855 -12.855 0.671) 18.192 3.832 ( 2.786 2.786 2.468) 4.650 4.284 ( 10.023 10.023 4.920) 15.004 4.492 ( 3.043 3.043 -7.321) 8.492 5.180 ( 1.734 1.734 2.615) 3.585 5.947 ( 1.437 1.437 2.129) 2.943 6.057 ( 2.793 2.793 1.370) 4.181 6.148 ( -1.805 -1.805 -4.652) 5.306 6.156 ( -1.916 -1.916 4.604) 5.342 6.333 ( -6.306 -6.306 -0.321) 8.924 6.507 ( -5.437 -5.437 1.903) 7.922 13.955 ( 0.450 0.450 0.075) 0.641 14.010 ( -1.792 -1.792 0.132) 2.537 ======================= Grid point 71 (40/100) ======================= q-point: (-0.07 -0.07 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 0.000 0.000 -6.889) 6.889 2.729 ( 0.000 0.000 -8.245) 8.245 2.736 ( -0.000 -0.000 -11.331) 11.331 2.851 ( 0.000 0.000 -1.527) 1.527 2.908 ( 0.000 0.000 6.011) 6.011 3.093 ( 0.000 0.000 0.969) 0.969 3.892 ( 0.000 0.000 6.037) 6.037 4.190 ( 0.000 0.000 2.210) 2.210 4.878 ( 0.000 0.000 2.755) 2.755 5.216 ( 0.000 0.000 2.886) 2.886 5.952 ( 0.000 0.000 -3.309) 3.309 6.034 ( 0.000 0.000 2.536) 2.536 6.079 ( -0.000 -0.000 -2.450) 2.450 6.168 ( 0.000 0.000 2.291) 2.291 6.230 ( -0.000 -0.000 -1.975) 1.975 6.403 ( -0.000 -0.000 2.086) 2.086 13.948 ( 0.000 0.000 -0.153) 0.153 13.985 ( 0.000 0.000 0.281) 0.281 ======================= Grid point 76 (41/100) ======================= q-point: (-0.21 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( -0.000 -9.011 -24.276) 25.894 1.260 ( -0.000 -17.879 -22.508) 28.745 2.055 ( -0.000 -8.175 -13.153) 15.487 2.122 ( -0.000 -20.796 -40.991) 45.965 2.942 ( -0.000 -0.775 -5.558) 5.612 3.036 ( -0.000 -9.860 -11.716) 15.313 4.165 ( -0.000 4.433 1.567) 4.702 4.244 ( 0.000 -0.652 1.448) 1.588 4.709 ( 0.000 -4.464 2.393) 5.065 5.254 ( 0.000 -9.762 7.661) 12.409 5.754 ( -0.000 11.122 -6.343) 12.804 5.840 ( 0.000 2.501 4.131) 4.829 6.184 ( 0.000 4.822 3.767) 6.119 6.244 ( 0.000 0.683 2.256) 2.357 6.855 ( -0.000 11.752 5.420) 12.941 7.432 ( -0.000 8.361 2.240) 8.655 13.836 ( 0.000 -1.447 0.416) 1.505 14.207 ( -0.000 1.555 0.527) 1.642 ======================= Grid point 79 (42/100) ======================= q-point: (-0.21 -0.08 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 16.408 -0.404 -13.025) 20.953 2.351 ( 18.211 10.231 -12.535) 24.361 2.559 ( 6.680 4.068 10.420) 13.028 2.947 ( -0.754 1.499 -10.801) 10.930 3.385 ( -1.406 -13.413 -5.377) 14.518 3.672 ( -12.772 -12.981 0.060) 18.211 3.787 ( 4.883 -1.610 1.605) 5.386 3.893 ( 17.629 17.831 -3.263) 25.286 4.746 ( -5.998 -7.645 -6.873) 11.902 5.088 ( -1.997 1.060 1.507) 2.718 5.845 ( 6.948 2.185 3.657) 8.150 5.928 ( -1.396 6.569 1.167) 6.816 6.073 ( -1.526 0.970 6.136) 6.397 6.232 ( 1.400 -0.355 -1.388) 2.004 6.396 ( -4.663 -2.372 3.466) 6.276 6.627 ( -13.360 -8.149 1.174) 15.693 13.944 ( 2.018 0.233 0.276) 2.050 14.047 ( -2.973 -1.832 0.137) 3.495 ======================= Grid point 80 (43/100) ======================= q-point: (-0.21 -0.08 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( 7.222 -0.006 -10.400) 12.662 2.708 ( 0.533 2.845 10.732) 11.116 2.860 ( 10.709 5.773 -11.208) 16.541 2.948 ( -2.562 1.388 -9.812) 10.235 3.078 ( 2.939 -10.856 -5.688) 12.603 3.197 ( -4.178 -10.585 -0.465) 11.389 3.810 ( 5.927 -6.603 6.448) 10.968 4.141 ( -4.716 -4.036 9.706) 11.521 4.756 ( 5.336 7.335 -4.253) 10.018 5.118 ( -0.339 1.778 5.367) 5.664 5.946 ( -4.636 3.397 -0.977) 5.830 6.038 ( 2.938 3.986 1.555) 5.191 6.072 ( 0.635 0.082 0.937) 1.135 6.187 ( -3.058 -3.536 -4.423) 6.435 6.251 ( -4.342 -0.039 0.942) 4.443 6.387 ( 0.942 -3.095 2.925) 4.362 13.960 ( -0.692 -0.699 -0.283) 1.024 13.984 ( 0.449 -0.522 0.440) 0.817 ======================= Grid point 84 (44/100) ======================= q-point: (-0.34 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( -0.000 -11.161 -19.749) 22.684 1.999 ( -0.000 -16.316 -15.273) 22.349 2.299 ( -0.000 -4.764 -4.843) 6.793 3.028 ( -0.000 1.119 -5.697) 5.806 3.233 ( -0.000 -17.600 -30.419) 35.143 3.616 ( -0.000 -16.675 -11.684) 20.361 3.980 ( -0.000 7.388 3.234) 8.065 4.169 ( -0.000 6.172 0.099) 6.173 4.756 ( 0.000 -4.637 3.623) 5.885 5.383 ( 0.000 -16.745 7.637) 18.404 5.672 ( -0.000 12.060 -7.855) 14.393 5.712 ( 0.000 1.851 3.002) 3.527 5.935 ( 0.000 6.621 9.306) 11.421 6.194 ( 0.000 -1.158 2.882) 3.107 6.483 ( 0.000 10.674 7.534) 13.065 7.147 ( -0.000 14.560 1.777) 14.669 13.871 ( 0.000 -2.675 0.409) 2.706 14.152 ( -0.000 2.687 0.441) 2.723 ======================= Grid point 85 (45/100) ======================= q-point: (-0.34 -0.09 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 2.862 -2.862 -24.944) 25.270 1.816 ( 9.909 -9.909 -21.327) 25.519 2.257 ( -2.712 2.712 -8.250) 9.099 3.029 ( 11.313 -11.313 -31.405) 35.246 3.108 ( 3.605 -3.605 -13.011) 13.974 3.358 ( 9.258 -9.258 -10.406) 16.724 4.051 ( -7.166 7.166 1.037) 10.187 4.212 ( -1.836 1.836 1.919) 3.229 4.704 ( 3.686 -3.686 2.829) 5.931 5.181 ( 8.567 -8.567 8.782) 14.963 5.713 ( -3.269 3.269 -0.639) 4.667 5.804 ( 1.269 -1.269 3.793) 4.196 6.047 ( -6.405 6.405 5.658) 10.680 6.185 ( -0.135 0.135 3.168) 3.174 6.631 ( -8.385 8.385 7.666) 14.120 7.304 ( -7.856 7.856 2.073) 11.301 13.841 ( 1.245 -1.245 0.427) 1.812 14.181 ( -1.415 1.415 0.576) 2.082 ======================= Grid point 88 (46/100) ======================= q-point: (-0.34 -0.09 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( 5.270 -0.699 -10.329) 11.616 2.429 ( -0.870 1.735 12.085) 12.240 2.902 ( 14.761 6.528 -6.504) 17.401 2.960 ( -9.191 6.079 -0.399) 11.027 3.420 ( 0.650 -13.563 -3.437) 14.007 3.468 ( -2.827 -14.213 1.449) 14.564 3.959 ( 8.799 -8.093 -1.072) 12.002 4.017 ( -3.624 -1.089 4.930) 6.215 4.833 ( -0.232 -1.154 -8.106) 8.192 4.969 ( 0.448 0.466 6.424) 6.457 5.871 ( -2.419 5.082 -0.744) 5.677 5.893 ( -0.078 5.167 1.647) 5.424 6.071 ( 5.384 2.410 -2.997) 6.617 6.155 ( -6.206 2.233 5.164) 8.377 6.355 ( -7.691 -3.805 -3.476) 9.258 6.412 ( 6.225 -3.336 2.462) 7.479 13.983 ( -1.168 -0.921 -0.317) 1.521 13.990 ( 1.013 -0.806 0.383) 1.350 ======================= Grid point 89 (47/100) ======================= q-point: ( 0.66 -0.09 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( -1.943 1.943 -7.698) 8.174 2.418 ( -3.561 3.561 13.759) 14.652 2.920 ( -9.668 9.668 1.787) 13.789 3.196 ( 9.195 -9.195 -0.210) 13.006 3.244 ( 8.467 -8.467 -1.114) 12.026 3.360 ( 4.824 -4.824 -12.884) 14.579 3.774 ( 0.091 -0.091 15.593) 15.593 3.989 ( 9.569 -9.569 -0.086) 13.533 4.856 ( -3.208 3.208 -2.863) 5.365 5.010 ( 2.622 -2.622 4.222) 5.620 5.872 ( -5.611 5.611 -1.957) 8.173 5.968 ( -3.387 3.387 0.937) 4.881 6.065 ( -4.693 4.693 1.750) 6.863 6.206 ( -0.338 0.338 -2.039) 2.095 6.221 ( 0.658 -0.658 -4.117) 4.221 6.457 ( 8.086 -8.086 1.145) 11.493 13.944 ( -0.844 0.844 -0.254) 1.220 14.007 ( 1.797 -1.797 0.140) 2.545 ======================= Grid point 92 (48/100) ======================= q-point: (-0.47 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( -0.000 -7.181 -15.277) 16.880 2.322 ( -0.000 -1.407 -2.939) 3.258 2.641 ( -0.000 -10.544 -8.675) 13.654 2.999 ( -0.000 7.871 -1.334) 7.984 3.680 ( 0.000 0.804 10.401) 10.432 3.947 ( -0.000 -0.337 -8.843) 8.849 4.038 ( -0.000 -1.122 -2.511) 2.750 4.065 ( -0.000 1.086 -11.894) 11.943 4.757 ( 0.000 -5.316 5.406) 7.582 5.382 ( -0.000 20.366 1.379) 20.413 5.599 ( 0.000 -10.642 4.601) 11.594 5.732 ( 0.000 0.479 3.983) 4.011 5.801 ( 0.000 -13.055 -5.944) 14.345 6.169 ( 0.000 7.277 5.381) 9.050 6.207 ( 0.000 -6.545 3.792) 7.564 6.808 ( -0.000 16.129 -0.471) 16.136 13.930 ( 0.000 -3.585 0.241) 3.593 14.084 ( -0.000 3.304 0.138) 3.307 ======================= Grid point 93 (49/100) ======================= q-point: (-0.47 -0.10 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( -1.542 -4.904 -18.695) 19.388 2.296 ( 0.695 0.094 -9.241) 9.267 2.426 ( 0.940 -10.001 -13.424) 16.767 3.224 ( 8.978 4.639 -5.391) 11.454 3.629 ( -3.543 -5.681 5.851) 8.892 3.846 ( 3.726 -7.473 -21.533) 23.096 3.891 ( -9.678 5.270 -2.560) 11.314 4.145 ( -2.653 3.477 -5.437) 6.978 4.709 ( 1.954 -1.949 3.774) 4.676 5.321 ( 6.259 -16.730 4.131) 18.334 5.681 ( -0.622 2.960 -2.178) 3.727 5.684 ( -6.629 11.581 10.401) 16.919 5.794 ( 4.323 -2.420 0.800) 5.018 6.134 ( 0.771 -1.597 3.547) 3.965 6.319 ( -1.483 6.576 7.392) 10.004 7.052 ( -6.245 12.621 1.226) 14.135 13.871 ( 0.714 -2.380 0.317) 2.505 14.131 ( -1.231 2.403 0.362) 2.724 ======================= Grid point 97 (50/100) ======================= q-point: ( 0.53 -0.10 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( -11.298 1.732 15.200) 19.018 2.377 ( -4.962 2.477 -7.858) 9.617 2.577 ( -15.614 8.747 10.599) 20.800 3.139 ( 6.847 6.778 8.150) 12.620 3.459 ( 4.952 -14.479 2.403) 15.490 3.654 ( 10.078 -10.997 -3.513) 15.325 3.766 ( -5.560 -8.487 1.877) 10.318 3.981 ( -8.227 9.052 5.887) 13.575 4.817 ( -0.492 -1.588 0.295) 1.689 5.091 ( 10.502 -5.835 1.738) 12.140 5.790 ( -9.330 4.552 -2.418) 10.659 5.906 ( 0.371 5.632 -1.867) 5.945 5.971 ( -2.742 3.112 -3.096) 5.175 6.225 ( -0.640 0.584 -1.949) 2.133 6.323 ( 1.568 -1.114 -4.102) 4.530 6.620 ( 13.423 -7.917 0.302) 15.587 13.938 ( -2.146 0.276 -0.301) 2.185 14.045 ( 2.849 -1.784 -0.091) 3.362 ======================= Grid point 100 (51/100) ======================= q-point: ( 0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( -0.000 14.423 1.018) 14.459 2.589 ( -0.000 3.476 -10.755) 11.303 2.724 ( -0.000 17.807 2.724) 18.014 2.879 ( 0.000 -3.178 -1.712) 3.610 3.528 ( 0.000 0.197 12.175) 12.177 3.853 ( -0.000 7.459 3.517) 8.246 3.908 ( -0.000 1.584 -2.525) 2.981 4.147 ( -0.000 15.799 1.349) 15.857 4.836 ( 0.000 -12.185 7.483) 14.299 5.028 ( -0.000 8.396 -0.501) 8.410 5.678 ( 0.000 0.266 1.114) 1.145 5.788 ( 0.000 -10.937 -3.075) 11.361 6.024 ( -0.000 4.076 -2.906) 5.006 6.184 ( 0.000 -8.725 -1.199) 8.807 6.427 ( 0.000 -20.059 -2.766) 20.249 6.501 ( -0.000 14.523 -0.312) 14.526 14.008 ( 0.000 -4.060 0.015) 4.060 14.013 ( -0.000 3.472 -0.150) 3.476 ======================= Grid point 101 (52/100) ======================= q-point: ( 0.39 -0.11 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( -6.999 3.484 -5.256) 9.421 2.605 ( 0.779 -2.346 -14.539) 14.748 2.795 ( 0.554 -4.738 -6.093) 7.739 3.043 ( 2.207 14.125 4.243) 14.913 3.477 ( -0.606 -0.128 7.665) 7.690 3.796 ( -12.777 3.133 2.748) 13.439 4.085 ( -0.094 1.594 -4.659) 4.925 4.340 ( -2.689 8.909 -11.138) 14.514 4.651 ( 0.836 -3.018 6.111) 6.867 5.226 ( -5.069 12.674 4.380) 14.336 5.607 ( 4.720 -12.249 1.446) 13.206 5.726 ( 4.278 -1.876 -0.070) 4.672 5.971 ( 3.177 -12.460 -5.163) 13.856 6.104 ( 1.302 1.311 2.135) 2.824 6.141 ( 0.965 -4.786 4.731) 6.799 6.765 ( -4.599 13.693 -0.035) 14.445 13.926 ( 0.011 -3.312 0.148) 3.316 14.071 ( -0.959 2.918 0.044) 3.072 ======================= Grid point 102 (53/100) ======================= q-point: (-0.61 -0.11 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 253 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.251 ( -4.823 4.823 -5.963) 9.060 2.569 ( 2.110 -2.110 -15.456) 15.742 2.744 ( 3.590 -3.590 -9.601) 10.860 3.316 ( -4.884 4.884 12.878) 14.614 3.476 ( 0.031 -0.031 -1.486) 1.487 3.622 ( -11.214 11.214 3.426) 16.224 4.026 ( -1.709 1.709 -7.620) 7.995 4.396 ( -3.877 3.877 -14.432) 15.439 4.683 ( 1.754 -1.754 3.356) 4.173 5.305 ( -9.609 9.609 6.624) 15.118 5.478 ( 11.392 -11.392 0.964) 16.139 5.758 ( 4.906 -4.906 -1.141) 7.032 5.899 ( 5.186 -5.186 -1.526) 7.490 6.106 ( 2.178 -2.178 2.636) 4.055 6.160 ( -1.063 1.063 6.471) 6.643 6.858 ( -10.104 10.104 0.774) 14.310 13.889 ( 1.501 -1.501 0.192) 2.132 14.092 ( -2.024 2.024 0.135) 2.865 ======================= Grid point 106 (54/100) ======================= q-point: ( 0.39 -0.11 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( -9.211 9.211 18.269) 22.438 1.999 ( -14.930 14.930 14.973) 25.884 2.410 ( -6.959 6.959 -9.122) 13.419 2.941 ( -0.718 0.718 12.603) 12.644 3.391 ( -1.185 1.185 11.278) 11.402 3.427 ( -24.499 24.499 12.058) 36.685 3.797 ( 4.900 -4.900 -3.125) 7.601 3.956 ( 12.250 -12.250 -0.959) 17.351 4.830 ( 1.273 -1.273 0.983) 2.052 5.182 ( 7.103 -7.103 8.504) 13.161 5.687 ( -7.300 7.300 -6.326) 12.108 5.918 ( -2.174 2.174 -1.814) 3.570 6.101 ( 0.804 -0.804 -7.591) 7.675 6.213 ( -0.147 0.147 0.224) 0.306 6.512 ( 5.320 -5.320 -7.025) 10.293 6.892 ( 11.913 -11.913 -0.378) 16.851 13.908 ( -1.406 1.406 -0.367) 2.022 14.105 ( 2.474 -2.474 -0.257) 3.509 ======================= Grid point 108 (55/100) ======================= q-point: ( 0.26 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( -0.000 24.552 2.938) 24.727 2.165 ( -0.000 28.539 3.934) 28.809 2.647 ( -0.000 8.242 -10.531) 13.373 2.862 ( -0.000 17.986 6.833) 19.240 2.915 ( -0.000 14.083 7.681) 16.041 3.439 ( -0.000 29.260 14.377) 32.602 3.974 ( 0.000 -13.755 -0.752) 13.776 4.033 ( 0.000 -4.514 -2.315) 5.074 4.902 ( 0.000 -9.847 10.145) 14.138 4.950 ( -0.000 4.748 -1.538) 4.991 5.685 ( 0.000 -1.236 -0.241) 1.260 6.026 ( -0.000 10.199 -7.605) 12.722 6.095 ( -0.000 -6.642 -5.408) 8.566 6.246 ( 0.000 4.313 2.937) 5.218 6.381 ( 0.000 -15.770 1.945) 15.889 6.926 ( 0.000 -18.015 -4.436) 18.553 13.947 ( -0.000 3.249 -0.202) 3.256 14.093 ( 0.000 -3.920 -0.106) 3.921 ======================= Grid point 109 (56/100) ======================= q-point: ( 0.26 -0.12 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( -5.767 18.447 -3.959) 19.729 2.504 ( -7.146 22.207 10.176) 25.451 2.777 ( -0.216 4.559 -6.007) 7.544 2.895 ( -0.637 0.533 -1.680) 1.874 3.466 ( 1.414 -6.344 3.530) 7.396 3.763 ( -6.849 -1.291 0.511) 6.989 3.911 ( 5.436 19.952 -0.355) 20.682 4.042 ( -2.134 18.839 3.276) 19.241 4.633 ( -6.128 -6.977 5.961) 11.035 5.083 ( 2.899 2.941 -1.947) 4.566 5.735 ( 5.962 -2.068 0.030) 6.311 5.886 ( 2.313 -11.339 -3.516) 12.095 6.088 ( 0.193 -2.737 -1.966) 3.375 6.147 ( 0.792 -4.789 3.644) 6.070 6.459 ( -3.819 -5.762 -1.932) 7.178 6.505 ( -0.765 -0.613 -1.966) 2.197 13.997 ( -0.884 -2.275 0.039) 2.441 14.013 ( -0.320 1.475 -0.152) 1.517 ======================= Grid point 110 (57/100) ======================= q-point: ( 0.26 -0.12 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( -10.763 7.903 -4.138) 13.979 2.805 ( -0.052 4.386 1.331) 4.584 2.837 ( -1.770 3.620 -0.248) 4.037 2.924 ( -0.188 6.997 0.428) 7.013 3.328 ( -6.655 5.983 2.647) 9.333 3.473 ( -13.560 1.353 1.486) 13.708 4.172 ( -5.247 2.647 -6.598) 8.836 4.353 ( -6.958 9.029 -2.062) 11.584 4.599 ( 8.811 4.270 4.108) 10.618 5.167 ( 0.489 1.609 -1.861) 2.508 5.684 ( 4.988 -9.815 0.923) 11.048 5.896 ( 8.749 -4.581 -1.443) 9.981 6.044 ( 1.020 -1.463 1.897) 2.604 6.096 ( 0.216 -7.025 -0.175) 7.031 6.134 ( 2.080 -5.610 0.425) 5.998 6.636 ( -7.180 9.944 -0.037) 12.265 13.926 ( 0.251 -2.305 0.081) 2.320 14.046 ( -1.475 2.301 -0.053) 2.734 ======================= Grid point 116 (58/100) ======================= q-point: ( 0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( -0.000 27.590 0.000) 27.590 1.450 ( -0.000 35.029 0.000) 35.029 1.947 ( -0.000 43.069 0.000) 43.069 2.480 ( -0.000 37.692 0.000) 37.692 2.759 ( 0.000 -0.464 -0.000) 0.464 2.843 ( -0.000 1.472 0.000) 1.472 4.144 ( 0.000 -3.495 -0.000) 3.495 4.283 ( 0.000 -12.722 -0.000) 12.722 4.854 ( -0.000 5.478 0.000) 5.478 4.913 ( 0.000 -4.569 -0.000) 4.569 5.637 ( -0.000 9.837 0.000) 9.837 5.892 ( -0.000 2.136 0.000) 2.136 6.227 ( 0.000 -3.071 -0.000) 3.071 6.245 ( 0.000 -2.367 -0.000) 2.367 6.733 ( 0.000 -15.850 -0.000) 15.850 7.290 ( 0.000 -12.771 -0.000) 12.771 13.888 ( -0.000 2.590 0.000) 2.590 14.168 ( 0.000 -3.064 -0.000) 3.064 ======================= Grid point 117 (59/100) ======================= q-point: ( 0.13 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( -20.659 31.418 0.000) 37.602 1.812 ( 8.117 24.213 0.000) 25.537 2.739 ( -3.284 2.533 0.000) 4.148 2.900 ( 1.644 1.506 -0.000) 2.229 3.193 ( 29.347 29.012 -0.000) 41.266 3.255 ( -1.661 32.310 0.000) 32.353 3.870 ( -8.064 -10.103 -0.000) 12.927 3.974 ( -7.784 -7.018 0.000) 10.481 4.699 ( -7.141 -5.270 0.000) 8.875 5.044 ( 5.253 2.927 -0.000) 6.014 5.787 ( 8.131 -2.362 -0.000) 8.467 6.058 ( -4.421 9.496 0.000) 10.475 6.144 ( -1.000 -3.433 -0.000) 3.575 6.194 ( 0.486 -2.660 -0.000) 2.704 6.424 ( 4.359 -13.619 -0.000) 14.300 6.886 ( -7.920 -15.534 -0.000) 17.437 13.948 ( -0.009 2.852 0.000) 2.852 14.082 ( -1.110 -3.753 -0.000) 3.914 ======================= Grid point 118 (60/100) ======================= q-point: ( 0.13 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 264 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( -13.605 20.488 0.000) 24.594 2.426 ( 7.686 17.068 0.000) 18.719 2.737 ( -4.174 4.540 0.000) 6.168 2.952 ( 0.802 1.040 0.000) 1.313 3.266 ( -13.215 -0.334 0.000) 13.219 3.486 ( -16.077 -4.454 0.000) 16.683 3.979 ( -0.741 13.199 0.000) 13.220 4.306 ( 22.469 17.781 -0.000) 28.654 4.416 ( -8.005 -5.475 0.000) 9.698 5.173 ( 3.139 0.834 -0.000) 3.248 5.868 ( 4.613 -7.643 -0.000) 8.927 5.986 ( 4.492 -3.618 -0.000) 5.768 6.064 ( -0.374 -2.536 -0.000) 2.564 6.165 ( 1.574 -2.226 -0.000) 2.726 6.354 ( -7.705 -6.647 0.000) 10.176 6.498 ( -1.740 -0.817 0.000) 1.923 13.975 ( -1.114 -1.437 -0.000) 1.818 14.005 ( -0.596 0.732 0.000) 0.944 ======================= Grid point 119 (61/100) ======================= q-point: ( 0.13 -0.12 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( -10.734 10.734 0.000) 15.181 2.711 ( -2.833 2.833 0.000) 4.006 2.742 ( -4.837 4.837 0.000) 6.841 2.977 ( -0.587 0.587 0.000) 0.831 3.166 ( -12.214 12.214 0.000) 17.273 3.179 ( -4.139 4.139 0.000) 5.853 4.098 ( -7.454 7.454 0.000) 10.542 4.245 ( -1.759 1.759 0.000) 2.488 4.779 ( 5.287 -5.287 -0.000) 7.477 5.212 ( 1.077 -1.077 -0.000) 1.524 5.783 ( 5.728 -5.728 -0.000) 8.100 6.032 ( 1.016 -1.016 -0.000) 1.437 6.074 ( 5.356 -5.356 -0.000) 7.574 6.114 ( 0.603 -0.603 -0.000) 0.853 6.160 ( 2.065 -2.065 -0.000) 2.920 6.501 ( -5.234 5.234 0.000) 7.402 13.936 ( 0.763 -0.763 -0.000) 1.079 14.015 ( -1.436 1.436 0.000) 2.030 ======================= Grid point 133 (62/100) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( -0.000 -0.000 -27.598) 27.598 1.060 ( -0.000 -0.000 -27.598) 27.598 1.883 ( -0.000 -0.000 -48.437) 48.437 1.965 ( -0.000 -0.000 -24.025) 24.025 2.930 ( -0.000 -0.000 -5.770) 5.770 2.930 ( -0.000 -0.000 -5.770) 5.770 4.218 ( -0.000 -0.000 -0.220) 0.220 4.218 ( -0.000 -0.000 -0.220) 0.220 4.655 ( 0.000 0.000 2.889) 2.889 5.148 ( 0.000 0.000 8.022) 8.022 5.868 ( 0.000 0.000 4.322) 4.322 5.868 ( 0.000 0.000 4.322) 4.322 6.252 ( 0.000 0.000 2.487) 2.487 6.252 ( 0.000 0.000 2.487) 2.487 7.016 ( 0.000 0.000 5.281) 5.281 7.523 ( 0.000 0.000 2.219) 2.219 13.821 ( 0.000 0.000 0.415) 0.415 14.223 ( 0.000 0.000 0.584) 0.584 ======================= Grid point 136 (63/100) ======================= q-point: (-0.14 -0.14 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 7.762 7.762 -13.592) 17.471 2.604 ( 13.247 13.247 -11.784) 22.131 2.648 ( 4.247 4.247 10.880) 12.428 2.983 ( 1.152 1.152 -15.829) 15.913 3.135 ( -9.267 -9.267 -2.620) 13.365 3.386 ( -12.866 -12.866 -0.032) 18.196 3.751 ( -0.218 -0.218 6.388) 6.396 4.181 ( 5.347 5.347 6.088) 9.708 4.646 ( 1.019 1.019 -8.763) 8.881 5.112 ( 0.911 0.911 4.409) 4.594 5.923 ( 4.857 4.857 0.577) 6.894 6.028 ( 2.159 2.159 1.318) 3.325 6.059 ( -1.662 -1.662 5.159) 5.670 6.227 ( -0.736 -0.736 -3.140) 3.308 6.326 ( -3.377 -3.377 1.202) 4.924 6.464 ( -7.073 -7.073 2.307) 10.265 13.953 ( 0.634 0.634 0.159) 0.910 14.007 ( -1.880 -1.880 0.143) 2.662 ======================= Grid point 137 (64/100) ======================= q-point: (-0.14 -0.14 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( 0.000 0.000 -11.710) 11.710 2.749 ( 0.000 0.000 10.687) 10.687 2.890 ( 0.000 0.000 -2.595) 2.595 2.928 ( -0.000 -0.000 -11.237) 11.237 3.028 ( 0.000 0.000 -19.007) 19.007 3.076 ( -0.000 -0.000 -0.212) 0.212 3.732 ( 0.000 0.000 10.674) 10.674 4.081 ( 0.000 0.000 10.281) 10.281 4.849 ( 0.000 0.000 -0.646) 0.646 5.138 ( 0.000 0.000 5.285) 5.285 5.995 ( 0.000 0.000 1.306) 1.306 6.036 ( 0.000 0.000 -5.458) 5.458 6.101 ( 0.000 0.000 3.011) 3.011 6.147 ( -0.000 -0.000 -2.963) 2.963 6.257 ( -0.000 -0.000 -0.708) 0.708 6.346 ( -0.000 -0.000 3.985) 3.985 13.952 ( 0.000 0.000 -0.310) 0.310 13.978 ( 0.000 0.000 0.469) 0.469 ======================= Grid point 142 (65/100) ======================= q-point: (-0.28 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( -0.000 -4.546 -24.950) 25.361 1.696 ( -0.000 -11.668 -23.505) 26.242 2.308 ( -0.000 5.366 -13.487) 14.515 2.891 ( -0.000 -11.446 -39.603) 41.224 3.056 ( -0.000 -0.823 -7.174) 7.221 3.263 ( -0.000 -16.434 -11.444) 20.026 4.134 ( -0.000 6.871 1.497) 7.032 4.229 ( 0.000 0.138 0.487) 0.506 4.652 ( 0.000 -4.951 3.622) 6.134 5.091 ( 0.000 -10.523 9.254) 14.013 5.755 ( 0.000 1.885 4.636) 5.004 5.775 ( 0.000 0.755 2.658) 2.763 6.115 ( -0.000 7.484 3.665) 8.333 6.188 ( 0.000 0.222 3.678) 3.684 6.734 ( 0.000 12.283 7.729) 14.513 7.387 ( -0.000 8.215 2.521) 8.593 13.828 ( 0.000 -1.448 0.427) 1.509 14.195 ( -0.000 1.437 0.640) 1.573 ======================= Grid point 146 (66/100) ======================= q-point: (-0.28 -0.15 0.65) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( 3.547 1.977 -12.981) 13.602 2.479 ( -0.953 2.917 13.148) 13.501 3.020 ( 4.262 0.153 -4.649) 6.309 3.055 ( -0.648 -1.630 -1.379) 2.231 3.199 ( 6.747 -2.941 -6.496) 9.817 3.260 ( -9.978 0.372 -3.133) 10.465 3.738 ( 11.505 -12.573 -1.922) 17.150 3.911 ( -8.896 -7.685 13.339) 17.780 4.867 ( 2.556 3.245 -7.000) 8.128 5.001 ( -1.093 1.957 6.937) 7.290 5.958 ( -2.677 3.180 -0.902) 4.253 5.991 ( 1.349 3.908 2.568) 4.867 6.117 ( 4.261 1.954 -4.350) 6.395 6.201 ( -4.553 2.222 4.030) 6.474 6.268 ( -3.679 -4.193 -3.891) 6.801 6.332 ( 2.815 -4.128 2.998) 5.827 13.966 ( -0.616 -0.644 -0.414) 0.982 13.975 ( 0.529 -0.581 0.483) 0.922 ======================= Grid point 150 (67/100) ======================= q-point: (-0.41 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( -0.000 -6.178 -20.779) 21.678 2.277 ( -0.000 -3.385 -13.873) 14.280 2.443 ( -0.000 -5.293 -10.416) 11.684 3.114 ( -0.000 3.446 -3.821) 5.145 3.664 ( 0.000 -5.819 6.022) 8.374 3.796 ( -0.000 -9.181 -27.680) 29.163 4.010 ( -0.000 1.909 -5.509) 5.830 4.176 ( -0.000 4.763 -1.478) 4.987 4.677 ( 0.000 -3.955 4.866) 6.271 5.256 ( 0.000 -18.797 5.307) 19.532 5.674 ( 0.000 -1.447 1.065) 1.796 5.723 ( 0.000 -0.989 5.907) 5.989 5.792 ( -0.000 17.123 1.646) 17.202 6.126 ( 0.000 -1.937 4.211) 4.635 6.335 ( 0.000 9.416 8.239) 12.512 7.119 ( -0.000 13.288 1.361) 13.358 13.864 ( 0.000 -2.712 0.316) 2.730 14.144 ( -0.000 2.458 0.414) 2.493 ======================= Grid point 151 (68/100) ======================= q-point: (-0.41 -0.16 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( 1.245 -1.245 -23.295) 23.361 2.210 ( 6.965 -6.965 -20.515) 22.757 2.423 ( -8.074 8.074 -9.305) 14.730 3.242 ( 3.663 -3.663 -6.847) 8.586 3.476 ( 6.066 -6.066 -1.388) 8.690 3.697 ( 5.558 -5.558 -32.735) 33.666 4.044 ( -7.198 7.198 -0.078) 10.180 4.192 ( -1.238 1.238 -0.548) 1.834 4.643 ( 4.412 -4.412 3.649) 7.229 5.030 ( 10.120 -10.120 6.606) 15.763 5.655 ( -0.121 0.121 5.593) 5.595 5.741 ( 2.563 -2.563 2.755) 4.553 5.957 ( -8.421 8.421 4.230) 12.639 6.114 ( 0.525 -0.525 4.259) 4.323 6.470 ( -7.235 7.235 9.763) 14.142 7.262 ( -7.221 7.221 2.242) 10.456 13.833 ( 1.246 -1.246 0.330) 1.793 14.170 ( -1.294 1.294 0.552) 1.912 ======================= Grid point 155 (69/100) ======================= q-point: ( 0.59 -0.16 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.109 ( -6.325 6.325 15.246) 17.677 2.442 ( -3.462 3.462 -10.615) 11.689 2.811 ( -12.757 12.757 9.276) 20.286 3.177 ( 9.806 -9.806 1.778) 13.981 3.225 ( 3.482 -3.482 5.724) 7.551 3.472 ( 6.631 -6.631 12.528) 15.649 3.590 ( 3.144 -3.144 -10.749) 11.632 4.062 ( 2.855 -2.855 -6.086) 7.303 4.803 ( -1.708 1.708 7.307) 7.696 5.025 ( 1.335 -1.335 -4.396) 4.784 5.907 ( -6.036 6.036 -1.502) 8.668 5.982 ( -0.827 0.827 -2.567) 2.821 6.027 ( -3.320 3.320 1.479) 4.922 6.246 ( -0.860 0.860 -1.222) 1.725 6.287 ( 1.632 -1.632 -2.864) 3.678 6.441 ( 8.903 -8.903 0.139) 12.591 13.949 ( -0.795 0.795 -0.234) 1.148 14.006 ( 1.903 -1.903 -0.016) 2.691 ======================= Grid point 158 (70/100) ======================= q-point: ( 0.46 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.415 ( -0.000 5.317 -6.782) 8.618 2.595 ( -0.000 -2.091 -15.230) 15.373 2.792 ( -0.000 -5.290 -7.081) 8.839 3.018 ( -0.000 10.512 -0.761) 10.540 3.464 ( 0.000 -0.878 12.383) 12.414 3.977 ( -0.000 4.450 1.407) 4.667 4.051 ( -0.000 5.998 0.383) 6.010 4.364 ( -0.000 5.207 -15.096) 15.969 4.646 ( 0.000 -5.607 6.143) 8.317 5.292 ( -0.000 16.150 6.489) 17.405 5.540 ( 0.000 -13.186 1.647) 13.289 5.695 ( -0.000 1.432 0.747) 1.615 5.927 ( 0.000 -16.792 -6.775) 18.107 6.092 ( 0.000 3.193 2.923) 4.328 6.128 ( 0.000 -6.869 4.375) 8.144 6.814 ( -0.000 14.794 -0.068) 14.794 13.927 ( 0.000 -3.680 0.139) 3.682 14.082 ( -0.000 3.061 0.079) 3.062 ======================= Grid point 159 (71/100) ======================= q-point: (-0.54 -0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.398 ( -8.349 5.042 -10.498) 14.330 2.545 ( 0.396 -2.492 -16.610) 16.801 2.684 ( 2.047 -5.702 -12.901) 14.253 3.272 ( 6.759 7.758 1.411) 10.385 3.481 ( -0.632 -1.538 7.729) 7.906 3.885 ( -12.411 5.657 3.246) 14.020 4.081 ( -2.475 -0.147 -6.105) 6.589 4.420 ( 0.518 -0.369 -19.805) 19.815 4.632 ( 3.560 -0.319 4.087) 5.429 5.278 ( 7.087 -16.990 0.650) 18.420 5.479 ( -6.313 6.729 9.482) 13.230 5.713 ( -0.316 3.395 -0.575) 3.458 5.796 ( 4.354 -4.171 -0.487) 6.049 6.064 ( 1.824 -2.168 3.764) 4.711 6.174 ( -0.252 3.705 7.979) 8.801 7.030 ( -6.066 11.476 1.132) 13.030 13.867 ( 0.711 -2.404 0.192) 2.514 14.125 ( -1.141 2.203 0.265) 2.495 ======================= Grid point 166 (72/100) ======================= q-point: ( 0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( -0.000 20.326 -0.998) 20.351 2.683 ( -0.000 21.021 1.559) 21.079 2.778 ( -0.000 5.005 -8.475) 9.843 2.902 ( -0.000 0.316 -0.736) 0.801 3.319 ( 0.000 4.258 8.956) 9.917 3.813 ( -0.000 4.915 1.070) 5.030 3.941 ( -0.000 -1.471 -1.024) 1.793 4.073 ( -0.000 27.725 5.009) 28.174 4.705 ( 0.000 -9.099 5.684) 10.729 5.047 ( -0.000 5.030 -1.263) 5.186 5.666 ( 0.000 -0.059 0.368) 0.373 5.860 ( 0.000 -15.778 -4.312) 16.356 6.086 ( -0.000 -1.110 -3.059) 3.254 6.137 ( 0.000 -7.148 4.476) 8.434 6.497 ( -0.000 15.776 0.591) 15.788 6.515 ( 0.000 -21.398 -4.722) 21.912 14.008 ( 0.000 -4.171 -0.007) 4.171 14.016 ( -0.000 3.320 -0.102) 3.322 ======================= Grid point 167 (73/100) ======================= q-point: ( 0.32 -0.18 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( -9.436 8.096 -9.217) 15.477 2.833 ( -2.593 2.401 -4.372) 5.622 2.861 ( -1.484 5.099 -1.175) 5.439 2.934 ( -1.642 8.610 2.542) 9.127 3.373 ( 4.376 -0.202 3.331) 5.504 3.734 ( -12.136 0.008 3.355) 12.591 4.169 ( 5.851 5.411 -4.424) 9.115 4.489 ( -5.333 16.666 -3.531) 17.851 4.531 ( -2.590 0.452 5.014) 5.662 5.172 ( -0.994 6.080 1.145) 6.266 5.594 ( 4.257 -12.845 0.100) 13.533 5.731 ( 5.622 -1.477 -0.217) 5.817 6.027 ( 0.743 -4.683 0.827) 4.813 6.073 ( 1.530 -4.007 1.453) 4.528 6.093 ( 1.796 -13.984 -1.349) 14.164 6.763 ( -4.577 13.034 0.165) 13.815 13.924 ( -0.003 -3.361 0.064) 3.361 14.071 ( -0.906 2.746 0.009) 2.892 ======================= Grid point 168 (74/100) ======================= q-point: (-0.68 -0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( -8.285 8.285 -7.947) 14.158 2.814 ( 0.301 -0.301 -8.962) 8.972 2.885 ( -1.217 1.217 -5.182) 5.461 3.085 ( -5.325 5.325 9.952) 12.480 3.479 ( -0.695 0.695 0.541) 1.122 3.536 ( -10.255 10.255 5.041) 15.353 4.182 ( -0.644 0.644 -8.784) 8.831 4.537 ( -3.054 3.054 3.930) 5.840 4.664 ( -5.529 5.529 -5.211) 9.397 5.223 ( -3.894 3.894 1.807) 5.796 5.468 ( 10.282 -10.282 0.278) 14.543 5.787 ( 5.383 -5.383 -1.744) 7.810 5.929 ( 6.035 -6.035 -1.483) 8.663 6.042 ( 0.657 -0.657 5.735) 5.810 6.064 ( 2.949 -2.949 1.789) 4.538 6.845 ( -9.649 9.649 0.492) 13.654 13.887 ( 1.505 -1.505 0.087) 2.130 14.090 ( -1.902 1.902 0.060) 2.691 ======================= Grid point 174 (75/100) ======================= q-point: ( 0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( -0.000 25.985 0.000) 25.985 2.126 ( -0.000 29.782 0.000) 29.782 2.758 ( -0.000 34.126 0.000) 34.126 2.782 ( -0.000 2.771 0.000) 2.771 2.875 ( -0.000 1.616 0.000) 1.616 3.267 ( -0.000 37.701 0.000) 37.701 3.985 ( 0.000 -14.938 -0.000) 14.938 4.054 ( 0.000 -5.015 -0.000) 5.015 4.797 ( 0.000 -6.569 -0.000) 6.569 4.965 ( -0.000 4.999 0.000) 4.999 5.687 ( 0.000 -1.678 -0.000) 1.678 6.129 ( -0.000 17.043 0.000) 17.043 6.155 ( 0.000 -3.712 -0.000) 3.712 6.187 ( 0.000 -3.108 -0.000) 3.108 6.350 ( 0.000 -20.424 -0.000) 20.424 6.972 ( 0.000 -17.700 -0.000) 17.700 13.949 ( -0.000 3.214 0.000) 3.214 14.094 ( 0.000 -3.970 -0.000) 3.970 ======================= Grid point 175 (76/100) ======================= q-point: ( 0.19 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( 5.085 21.362 0.000) 21.959 2.345 ( -20.828 22.192 0.000) 30.435 2.820 ( -3.497 4.791 0.000) 5.931 2.931 ( 1.253 1.557 0.000) 1.998 3.431 ( 2.989 -5.698 -0.000) 6.434 3.757 ( -5.302 -1.195 0.000) 5.435 3.914 ( 3.879 23.874 0.000) 24.187 4.007 ( 0.609 18.380 0.000) 18.390 4.573 ( -6.432 -6.559 -0.000) 9.186 5.103 ( 3.313 2.757 -0.000) 4.310 5.735 ( 6.315 -2.151 -0.000) 6.671 5.934 ( 1.472 -15.714 -0.000) 15.783 6.072 ( -0.386 -3.426 -0.000) 3.448 6.133 ( 1.286 -3.166 -0.000) 3.417 6.467 ( -2.772 6.678 0.000) 7.231 6.535 ( -2.067 -12.603 -0.000) 12.771 13.997 ( -0.913 -2.320 -0.000) 2.493 14.015 ( -0.288 1.430 0.000) 1.459 ======================= Grid point 176 (77/100) ======================= q-point: ( 0.19 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( -14.676 10.613 0.000) 18.111 2.717 ( 1.529 10.300 0.000) 10.413 2.843 ( -4.442 5.163 0.000) 6.810 2.980 ( 0.311 1.851 0.000) 1.877 3.297 ( -6.996 5.482 0.000) 8.888 3.457 ( -12.761 0.634 0.000) 12.776 4.269 ( -8.433 13.055 0.000) 15.542 4.328 ( -5.579 -2.625 0.000) 6.166 4.569 ( 12.405 8.110 -0.000) 14.821 5.187 ( 1.222 0.762 -0.000) 1.440 5.676 ( 4.490 -10.059 -0.000) 11.016 5.912 ( 9.349 -3.783 -0.000) 10.086 6.015 ( 0.669 -2.108 -0.000) 2.212 6.111 ( 2.521 -2.947 -0.000) 3.878 6.125 ( -0.534 -11.245 -0.000) 11.258 6.636 ( -6.970 9.605 0.000) 11.867 13.926 ( 0.241 -2.308 -0.000) 2.320 14.046 ( -1.438 2.241 0.000) 2.663 ======================= Grid point 199 (78/100) ======================= q-point: (-0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( -0.000 -0.000 -26.261) 26.261 1.566 ( -0.000 -0.000 -26.261) 26.261 2.412 ( -0.000 -0.000 -22.724) 22.724 2.764 ( -0.000 -0.000 -45.385) 45.385 3.046 ( -0.000 -0.000 -6.352) 6.352 3.046 ( -0.000 -0.000 -6.352) 6.352 4.220 ( 0.000 0.000 0.093) 0.093 4.220 ( 0.000 0.000 0.093) 0.093 4.588 ( 0.000 0.000 4.228) 4.228 4.978 ( 0.000 0.000 9.798) 9.798 5.777 ( 0.000 0.000 5.137) 5.137 5.777 ( 0.000 0.000 5.137) 5.137 6.192 ( 0.000 0.000 3.915) 3.915 6.192 ( 0.000 0.000 3.915) 3.915 6.885 ( 0.000 0.000 8.784) 8.784 7.474 ( 0.000 0.000 2.863) 2.863 13.812 ( 0.000 0.000 0.425) 0.425 14.211 ( 0.000 0.000 0.714) 0.714 ======================= Grid point 203 (79/100) ======================= q-point: (-0.21 -0.21 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.262 ( 0.000 0.000 -13.796) 13.796 2.520 ( 0.000 0.000 13.363) 13.363 2.943 ( 0.000 0.000 -2.929) 2.929 2.993 ( -0.000 -0.000 1.986) 1.986 3.236 ( -0.000 -0.000 -14.115) 14.115 3.416 ( 0.000 0.000 -21.578) 21.578 3.502 ( 0.000 0.000 13.583) 13.583 3.803 ( 0.000 0.000 18.675) 18.675 4.909 ( 0.000 0.000 -5.312) 5.312 5.025 ( 0.000 0.000 6.475) 6.475 5.993 ( 0.000 0.000 -1.178) 1.178 6.036 ( 0.000 0.000 3.210) 3.210 6.147 ( 0.000 0.000 -6.079) 6.079 6.210 ( -0.000 -0.000 -3.033) 3.033 6.252 ( -0.000 -0.000 1.336) 1.336 6.256 ( -0.000 -0.000 5.441) 5.441 13.959 ( 0.000 0.000 -0.448) 0.448 13.969 ( 0.000 0.000 0.518) 0.518 ======================= Grid point 208 (80/100) ======================= q-point: (-0.35 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( -0.000 -2.607 -23.574) 23.718 2.128 ( -0.000 -7.752 -22.275) 23.586 2.551 ( -0.000 12.896 -12.247) 17.785 3.152 ( -0.000 0.656 -4.966) 5.009 3.423 ( 0.000 -15.784 -4.581) 16.435 3.638 ( -0.000 -5.451 -37.236) 37.633 4.119 ( -0.000 6.683 -0.093) 6.684 4.220 ( 0.000 -0.093 0.455) 0.464 4.575 ( 0.000 -5.410 4.575) 7.085 4.925 ( 0.000 -11.880 7.932) 14.285 5.675 ( 0.000 0.748 3.770) 3.844 5.697 ( 0.000 -1.134 4.739) 4.873 6.041 ( 0.000 6.867 4.331) 8.119 6.108 ( 0.000 -0.228 4.874) 4.879 6.558 ( 0.000 10.534 11.188) 15.367 7.339 ( -0.000 7.550 2.569) 7.975 13.820 ( 0.000 -1.446 0.327) 1.483 14.183 ( -0.000 1.303 0.620) 1.443 ======================= Grid point 216 (81/100) ======================= q-point: (-0.48 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( -0.000 6.313 -11.991) 13.552 2.534 ( -0.000 -3.101 -19.143) 19.393 2.667 ( -0.000 -6.058 -12.348) 13.754 3.171 ( -0.000 4.579 -2.223) 5.090 3.486 ( 0.000 0.860 11.630) 11.662 4.057 ( -0.000 3.045 0.610) 3.106 4.093 ( -0.000 0.269 -2.720) 2.734 4.411 ( -0.000 0.167 -23.955) 23.955 4.570 ( 0.000 -3.372 6.500) 7.322 5.201 ( 0.000 -19.473 0.534) 19.480 5.572 ( 0.000 6.880 7.878) 10.459 5.672 ( 0.000 -6.190 -0.693) 6.228 5.779 ( -0.000 8.562 1.592) 8.709 6.042 ( 0.000 -2.468 4.607) 5.226 6.175 ( 0.000 5.251 8.618) 10.092 7.095 ( -0.000 11.961 1.188) 12.020 13.859 ( 0.000 -2.736 0.188) 2.743 14.137 ( -0.000 2.243 0.311) 2.265 ======================= Grid point 217 (82/100) ======================= q-point: (-0.48 -0.23 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.481 ( -0.026 0.026 -20.154) 20.154 2.574 ( 4.335 -4.335 -17.880) 18.901 2.603 ( -10.165 10.165 -9.810) 17.403 3.334 ( 4.388 -4.388 -2.846) 6.827 3.417 ( 0.908 -0.908 6.788) 6.909 4.025 ( -7.156 7.156 2.880) 10.521 4.101 ( -1.826 1.826 -5.957) 6.492 4.386 ( 1.807 -1.807 -22.240) 22.386 4.575 ( 5.351 -5.351 1.569) 7.728 4.953 ( 12.312 -12.312 1.477) 17.475 5.546 ( -2.661 2.661 5.170) 6.394 5.704 ( 3.751 -3.751 1.150) 5.427 5.875 ( -6.800 6.800 4.668) 10.689 6.030 ( 1.289 -1.289 4.558) 4.909 6.260 ( -4.188 4.188 12.515) 13.846 7.223 ( -6.695 6.695 1.921) 9.662 13.829 ( 1.243 -1.243 0.195) 1.768 14.161 ( -1.179 1.179 0.425) 1.721 ======================= Grid point 224 (83/100) ======================= q-point: ( 0.38 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.560 ( -0.000 11.818 -7.866) 14.197 2.848 ( -0.000 1.718 -10.853) 10.988 2.899 ( -0.000 -0.781 -4.219) 4.291 3.028 ( -0.000 12.127 -0.338) 12.131 3.233 ( 0.000 -3.896 11.389) 12.037 3.927 ( 0.000 1.318 3.358) 3.608 4.043 ( -0.000 9.617 0.209) 9.619 4.540 ( 0.000 -6.289 4.652) 7.822 4.585 ( -0.000 19.177 -8.058) 20.801 5.191 ( -0.000 9.709 3.630) 10.365 5.530 ( 0.000 -14.826 -0.252) 14.828 5.683 ( -0.000 1.586 0.661) 1.718 6.016 ( 0.000 -9.241 -0.584) 9.259 6.054 ( 0.000 -1.547 1.197) 1.956 6.072 ( 0.000 -16.601 -0.461) 16.607 6.812 ( -0.000 14.185 0.184) 14.187 13.925 ( 0.000 -3.737 0.057) 3.738 14.081 ( -0.000 2.885 0.031) 2.885 ======================= Grid point 225 (84/100) ======================= q-point: (-0.62 -0.24 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 448 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.595 ( -10.973 6.759 -10.751) 16.783 2.823 ( -1.186 -1.250 -11.001) 11.135 2.888 ( 0.816 -0.277 -8.599) 8.642 3.148 ( -1.761 8.181 9.658) 12.779 3.397 ( 7.481 0.193 1.947) 7.733 3.792 ( -12.803 5.528 5.637) 15.042 4.192 ( 1.050 -0.920 -6.550) 6.697 4.491 ( 4.028 -2.027 7.363) 8.634 4.804 ( -5.036 9.910 -15.956) 19.447 5.280 ( 4.689 -11.363 -0.181) 12.294 5.341 ( -4.642 2.725 5.155) 7.453 5.710 ( 1.599 0.021 0.640) 1.722 5.808 ( 5.931 -7.304 -0.776) 9.441 5.997 ( 2.707 -2.154 3.433) 4.873 6.035 ( 0.509 -1.197 5.817) 5.961 7.012 ( -5.953 10.742 0.707) 12.302 13.864 ( 0.706 -2.415 0.083) 2.517 14.121 ( -1.073 2.058 0.137) 2.325 ======================= Grid point 232 (85/100) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.233 ( -0.000 22.836 0.000) 22.836 2.668 ( -0.000 22.171 0.000) 22.171 2.866 ( -0.000 4.854 0.000) 4.854 2.909 ( -0.000 1.608 0.000) 1.608 3.229 ( -0.000 5.143 0.000) 5.143 3.804 ( -0.000 4.049 0.000) 4.049 3.948 ( 0.000 -4.605 -0.000) 4.605 4.018 ( -0.000 34.078 0.000) 34.078 4.648 ( 0.000 -7.645 -0.000) 7.645 5.061 ( -0.000 4.434 0.000) 4.434 5.662 ( 0.000 -0.258 -0.000) 0.258 5.917 ( 0.000 -20.568 -0.000) 20.568 6.077 ( 0.000 -3.805 -0.000) 3.805 6.118 ( 0.000 -3.512 -0.000) 3.512 6.489 ( -0.000 16.808 0.000) 16.808 6.563 ( 0.000 -21.566 -0.000) 21.566 14.008 ( 0.000 -4.210 -0.000) 4.210 14.017 ( -0.000 3.264 0.000) 3.264 ======================= Grid point 233 (86/100) ======================= q-point: ( 0.25 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.652 ( -19.529 7.232 0.000) 20.825 2.675 ( 1.921 15.351 0.000) 15.470 2.916 ( -2.544 4.118 0.000) 4.840 2.969 ( 0.600 2.301 0.000) 2.378 3.343 ( 5.657 0.537 -0.000) 5.682 3.696 ( -11.526 -2.134 0.000) 11.722 4.226 ( 11.443 9.755 -0.000) 15.037 4.442 ( -4.572 -5.691 -0.000) 7.300 4.544 ( -8.881 24.749 0.000) 26.295 5.166 ( 0.703 3.633 0.000) 3.700 5.595 ( 3.869 -13.243 -0.000) 13.796 5.732 ( 6.390 -1.530 -0.000) 6.570 6.004 ( 0.379 -3.032 -0.000) 3.056 6.063 ( 1.816 -3.562 -0.000) 3.998 6.116 ( 1.281 -18.730 -0.000) 18.774 6.761 ( -4.537 12.851 0.000) 13.628 13.924 ( -0.010 -3.376 -0.000) 3.376 14.071 ( -0.886 2.683 0.000) 2.825 ======================= Grid point 234 (87/100) ======================= q-point: ( 0.25 -0.25 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.488 ( -10.164 10.164 0.000) 14.374 2.849 ( -3.218 3.218 0.000) 4.552 2.934 ( -3.389 3.389 0.000) 4.793 3.026 ( -1.963 1.963 0.000) 2.775 3.472 ( -0.482 0.482 0.000) 0.682 3.476 ( -9.695 9.695 0.000) 13.711 4.313 ( -1.021 1.021 0.000) 1.443 4.432 ( -0.466 0.466 0.000) 0.659 4.730 ( -10.361 10.361 0.000) 14.653 5.213 ( -1.852 1.852 0.000) 2.619 5.466 ( 9.672 -9.672 -0.000) 13.678 5.810 ( 5.974 -5.974 -0.000) 8.448 5.945 ( 6.386 -6.386 -0.000) 9.031 5.977 ( 1.582 -1.582 -0.000) 2.237 6.045 ( 3.222 -3.222 -0.000) 4.556 6.840 ( -9.480 9.480 0.000) 13.406 13.886 ( 1.504 -1.504 -0.000) 2.127 14.089 ( -1.857 1.857 0.000) 2.626 ======================= Grid point 266 (88/100) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( -0.000 -0.000 -24.129) 24.129 2.040 ( -0.000 -0.000 -24.129) 24.129 2.790 ( -0.000 -0.000 -17.098) 17.098 3.157 ( -0.000 -0.000 -5.147) 5.147 3.157 ( -0.000 -0.000 -5.147) 5.147 3.581 ( -0.000 -0.000 -41.556) 41.556 4.210 ( 0.000 0.000 1.098) 1.098 4.210 ( 0.000 0.000 1.098) 1.098 4.500 ( 0.000 0.000 4.960) 4.960 4.797 ( 0.000 0.000 8.994) 8.994 5.685 ( 0.000 0.000 4.411) 4.411 5.685 ( 0.000 0.000 4.411) 4.411 6.107 ( 0.000 0.000 5.128) 5.128 6.107 ( 0.000 0.000 5.128) 5.128 6.682 ( 0.000 0.000 12.968) 12.968 7.419 ( 0.000 0.000 2.971) 2.971 13.805 ( 0.000 0.000 0.323) 0.323 14.197 ( 0.000 0.000 0.697) 0.697 ======================= Grid point 275 (89/100) ======================= q-point: (-0.42 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( -0.000 -1.787 -20.603) 20.680 2.519 ( -0.000 -4.809 -19.033) 19.631 2.767 ( -0.000 14.794 -10.790) 18.311 3.223 ( -0.000 0.936 -2.429) 2.603 3.423 ( 0.000 -7.805 4.059) 8.798 4.120 ( -0.000 3.404 -2.591) 4.278 4.127 ( -0.000 3.041 -0.058) 3.042 4.377 ( -0.000 -3.268 -28.639) 28.825 4.479 ( 0.000 -5.045 5.718) 7.626 4.819 ( 0.000 -14.931 2.760) 15.184 5.620 ( 0.000 0.343 3.180) 3.199 5.621 ( 0.000 -0.300 1.877) 1.900 5.952 ( 0.000 5.494 5.128) 7.516 6.011 ( 0.000 -0.728 5.262) 5.312 6.312 ( 0.000 6.942 14.962) 16.494 7.294 ( -0.000 6.880 2.152) 7.209 13.816 ( 0.000 -1.441 0.191) 1.453 14.173 ( -0.000 1.177 0.483) 1.273 ======================= Grid point 283 (90/100) ======================= q-point: (-0.55 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 257 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.740 ( -0.000 7.841 -11.900) 14.251 2.852 ( -0.000 -1.058 -13.846) 13.886 2.868 ( -0.000 -1.891 -8.382) 8.592 3.194 ( -0.000 4.376 -0.180) 4.379 3.251 ( 0.000 3.728 13.016) 13.539 3.991 ( 0.000 4.322 4.574) 6.293 4.126 ( -0.000 -0.269 -1.283) 1.311 4.444 ( 0.000 -3.773 6.296) 7.340 4.852 ( -0.000 7.684 -21.354) 22.694 5.218 ( 0.000 -17.531 -1.616) 17.605 5.431 ( 0.000 11.234 7.878) 13.721 5.691 ( 0.000 -10.470 -1.058) 10.523 5.732 ( 0.000 3.557 2.996) 4.651 5.964 ( 0.000 -2.835 3.285) 4.339 6.029 ( 0.000 -0.848 6.215) 6.273 7.076 ( -0.000 11.115 0.746) 11.140 13.857 ( 0.000 -2.748 0.080) 2.749 14.133 ( -0.000 2.089 0.164) 2.096 ======================= Grid point 284 (91/100) ======================= q-point: (-0.55 -0.30 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.786 ( -11.013 11.013 -9.666) 18.330 2.807 ( -0.049 0.049 -13.577) 13.578 2.863 ( 1.897 -1.897 -12.257) 12.547 3.257 ( -2.421 2.421 9.376) 9.981 3.348 ( 4.536 -4.536 1.112) 6.510 3.936 ( -7.739 7.739 5.700) 12.340 4.174 ( 1.214 -1.214 -4.174) 4.513 4.425 ( 3.917 -3.917 6.562) 8.587 4.927 ( -2.756 2.756 -25.049) 25.351 4.959 ( 13.369 -13.369 -1.331) 18.954 5.469 ( -5.988 5.988 3.583) 9.195 5.695 ( 4.336 -4.336 -0.069) 6.133 5.775 ( -4.409 4.409 6.404) 8.938 5.953 ( 2.109 -2.109 3.344) 4.481 6.022 ( 0.275 -0.275 11.440) 11.447 7.193 ( -6.355 6.355 1.112) 9.056 13.826 ( 1.237 -1.237 0.082) 1.751 14.154 ( -1.096 1.096 0.229) 1.567 ======================= Grid point 291 (92/100) ======================= q-point: ( 0.31 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.653 ( -0.000 17.156 0.000) 17.156 2.946 ( -0.000 2.203 0.000) 2.203 2.959 ( -0.000 3.587 0.000) 3.587 3.031 ( -0.000 12.543 0.000) 12.543 3.099 ( 0.000 -9.174 -0.000) 9.174 3.887 ( 0.000 -0.516 -0.000) 0.516 4.043 ( -0.000 10.970 0.000) 10.970 4.493 ( 0.000 -6.958 -0.000) 6.958 4.660 ( -0.000 27.318 0.000) 27.318 5.159 ( -0.000 5.265 0.000) 5.265 5.535 ( 0.000 -15.600 -0.000) 15.600 5.675 ( -0.000 1.211 0.000) 1.211 6.000 ( 0.000 -3.566 -0.000) 3.566 6.044 ( 0.000 -3.668 -0.000) 3.668 6.096 ( 0.000 -22.706 -0.000) 22.706 6.810 ( -0.000 14.043 0.000) 14.043 13.924 ( 0.000 -3.756 -0.000) 3.756 14.080 ( -0.000 2.820 0.000) 2.820 ======================= Grid point 292 (93/100) ======================= q-point: ( 0.31 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.747 ( -14.564 5.100 0.000) 15.431 2.888 ( -1.067 5.038 0.000) 5.150 2.983 ( -1.499 1.686 0.000) 2.256 3.042 ( 0.313 5.219 0.000) 5.228 3.378 ( 8.839 0.103 -0.000) 8.840 3.726 ( -13.030 5.164 0.000) 14.016 4.320 ( 9.521 -0.146 -0.000) 9.522 4.351 ( -1.965 -2.872 -0.000) 3.480 4.981 ( -11.928 17.516 0.000) 21.192 5.258 ( -2.121 5.123 0.000) 5.544 5.304 ( 5.539 -15.663 -0.000) 16.614 5.702 ( 3.496 -2.021 -0.000) 4.039 5.818 ( 6.474 -8.632 -0.000) 10.790 5.948 ( 1.262 -2.365 -0.000) 2.680 5.988 ( 2.029 -3.684 -0.000) 4.206 7.005 ( -5.906 10.500 0.000) 12.047 13.863 ( 0.704 -2.417 -0.000) 2.517 14.120 ( -1.048 2.005 0.000) 2.262 ======================= Grid point 331 (94/100) ======================= q-point: (-0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.463 ( -0.000 -0.000 -20.777) 20.777 2.463 ( -0.000 -0.000 -20.777) 20.777 3.042 ( -0.000 -0.000 -9.676) 9.676 3.230 ( -0.000 -0.000 -2.370) 2.370 3.230 ( -0.000 -0.000 -2.370) 2.370 4.175 ( 0.000 0.000 2.587) 2.587 4.175 ( 0.000 0.000 2.587) 2.587 4.320 ( -0.000 -0.000 -37.199) 37.199 4.409 ( 0.000 0.000 4.540) 4.540 4.656 ( 0.000 0.000 5.765) 5.765 5.621 ( 0.000 0.000 2.149) 2.149 5.621 ( 0.000 0.000 2.149) 2.149 6.004 ( 0.000 0.000 5.597) 5.597 6.004 ( 0.000 0.000 5.597) 5.597 6.395 ( 0.000 0.000 17.654) 17.654 7.367 ( 0.000 0.000 2.462) 2.462 13.801 ( 0.000 0.000 0.185) 0.185 14.185 ( 0.000 0.000 0.546) 0.546 ======================= Grid point 342 (95/100) ======================= q-point: (-0.49 -0.37 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.822 ( -0.000 -1.447 -14.934) 15.004 2.824 ( -0.000 -1.585 -12.861) 12.958 2.955 ( -0.000 12.131 -9.170) 15.207 3.237 ( 0.000 0.451 1.095) 1.184 3.300 ( 0.000 -0.281 8.311) 8.316 4.080 ( 0.000 3.652 3.259) 4.895 4.110 ( 0.000 -0.122 1.557) 1.562 4.372 ( 0.000 -2.837 4.960) 5.714 4.812 ( 0.000 -18.788 -1.103) 18.820 4.950 ( -0.000 2.505 -29.161) 29.268 5.578 ( -0.000 3.162 1.803) 3.640 5.603 ( 0.000 -0.466 0.154) 0.490 5.840 ( 0.000 5.750 8.112) 9.943 5.921 ( 0.000 -1.365 3.920) 4.150 6.019 ( 0.000 -0.162 14.076) 14.077 7.261 ( -0.000 6.438 1.235) 6.556 13.813 ( 0.000 -1.434 0.078) 1.436 14.166 ( -0.000 1.088 0.262) 1.119 ======================= Grid point 350 (96/100) ======================= q-point: ( 0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.899 ( -0.000 5.608 0.000) 5.608 2.998 ( -0.000 0.450 0.000) 0.450 3.001 ( -0.000 0.385 0.000) 0.385 3.032 ( -0.000 6.815 0.000) 6.815 3.187 ( -0.000 3.152 0.000) 3.152 3.938 ( -0.000 4.844 0.000) 4.844 4.142 ( 0.000 -0.863 -0.000) 0.863 4.374 ( 0.000 -4.204 -0.000) 4.204 5.137 ( -0.000 18.651 0.000) 18.651 5.237 ( 0.000 -16.242 -0.000) 16.242 5.283 ( -0.000 6.604 0.000) 6.604 5.697 ( -0.000 0.491 0.000) 0.491 5.702 ( 0.000 -12.194 -0.000) 12.194 5.931 ( 0.000 -2.981 -0.000) 2.981 5.968 ( 0.000 -3.633 -0.000) 3.633 7.069 ( -0.000 10.840 0.000) 10.840 13.856 ( 0.000 -2.750 -0.000) 2.750 14.131 ( -0.000 2.033 0.000) 2.033 ======================= Grid point 351 (97/100) ======================= q-point: ( 0.37 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.914 ( -10.501 10.501 0.000) 14.850 2.944 ( -1.402 1.402 0.000) 1.983 2.991 ( 0.265 -0.265 -0.000) 0.375 3.131 ( -2.574 2.574 0.000) 3.641 3.325 ( 5.053 -5.053 -0.000) 7.145 3.869 ( -8.094 8.094 0.000) 11.447 4.251 ( 6.183 -6.183 -0.000) 8.745 4.321 ( 0.314 -0.314 -0.000) 0.445 4.976 ( 13.507 -13.507 -0.000) 19.102 5.284 ( -11.756 11.756 0.000) 16.625 5.364 ( -4.491 4.491 0.000) 6.351 5.675 ( 0.885 -0.885 -0.000) 1.251 5.698 ( 4.393 -4.393 -0.000) 6.213 5.907 ( 1.691 -1.691 -0.000) 2.391 5.918 ( 2.548 -2.548 -0.000) 3.604 7.183 ( -6.238 6.238 0.000) 8.821 13.825 ( 1.235 -1.235 -0.000) 1.746 14.152 ( -1.066 1.066 0.000) 1.507 ======================= Grid point 399 (98/100) ======================= q-point: (-0.43 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.805 ( -0.000 -0.000 -15.024) 15.024 2.805 ( -0.000 -0.000 -15.024) 15.024 3.162 ( -0.000 -0.000 -3.515) 3.515 3.238 ( 0.000 0.000 1.570) 1.570 3.238 ( 0.000 0.000 1.570) 1.570 4.121 ( 0.000 0.000 2.768) 2.768 4.121 ( 0.000 0.000 2.768) 2.768 4.339 ( 0.000 0.000 2.749) 2.749 4.583 ( 0.000 0.000 2.201) 2.201 4.973 ( -0.000 -0.000 -32.389) 32.389 5.605 ( -0.000 -0.000 -0.169) 0.169 5.605 ( -0.000 -0.000 -0.169) 0.169 5.907 ( 0.000 0.000 4.361) 4.361 5.907 ( 0.000 0.000 4.361) 4.361 6.019 ( 0.000 0.000 22.488) 22.488 7.330 ( 0.000 0.000 1.397) 1.397 13.798 ( 0.000 0.000 0.074) 0.074 14.177 ( 0.000 0.000 0.298) 0.298 ======================= Grid point 410 (99/100) ======================= q-point: ( 0.44 0.56 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.958 ( -0.000 1.455 0.000) 1.455 2.988 ( 0.000 -1.144 -0.000) 1.144 3.099 ( -0.000 7.478 0.000) 7.478 3.155 ( -0.000 3.849 0.000) 3.849 3.206 ( 0.000 -0.294 -0.000) 0.294 4.043 ( -0.000 4.344 0.000) 4.344 4.090 ( 0.000 -1.890 -0.000) 1.890 4.321 ( 0.000 -1.141 -0.000) 1.141 4.828 ( 0.000 -20.367 -0.000) 20.367 5.416 ( -0.000 5.548 0.000) 5.548 5.440 ( -0.000 10.969 0.000) 10.969 5.604 ( 0.000 -0.163 -0.000) 0.163 5.684 ( 0.000 -1.954 -0.000) 1.954 5.881 ( 0.000 -1.799 -0.000) 1.799 5.897 ( 0.000 -2.972 -0.000) 2.972 7.249 ( -0.000 6.289 0.000) 6.289 13.812 ( 0.000 -1.431 -0.000) 1.431 14.163 ( -0.000 1.056 0.000) 1.056 ======================= Grid point 468 (100/100) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.973 ( -0.000 -0.000 -0.000) 0.000 2.973 ( -0.000 -0.000 -0.000) 0.000 3.192 ( -0.000 -0.000 -0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 4.091 ( -0.000 -0.000 -0.000) 0.000 4.091 ( -0.000 -0.000 -0.000) 0.000 4.312 ( -0.000 -0.000 -0.000) 0.000 4.564 ( -0.000 -0.000 -0.000) 0.000 5.481 ( -0.000 -0.000 -0.000) 0.000 5.605 ( 0.000 0.000 0.000) 0.000 5.611 ( 0.000 0.000 0.000) 0.000 5.611 ( 0.000 0.000 0.000) 0.000 5.861 ( -0.000 -0.000 -0.000) 0.000 5.861 ( -0.000 -0.000 -0.000) 0.000 7.317 ( -0.000 -0.000 -0.000) 0.000 13.798 ( -0.000 -0.000 -0.000) 0.000 14.174 ( -0.000 -0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/16128 10.0 497.473 497.473 709.539 0.000 0.000 -0.000 3/16128 20.0 147.952 147.952 188.667 0.000 0.000 -0.000 3/16128 30.0 70.164 70.164 85.123 0.000 0.000 -0.000 3/16128 40.0 41.389 41.389 48.733 0.000 0.000 -0.000 3/16128 50.0 28.154 28.154 32.398 0.000 0.000 -0.000 3/16128 60.0 21.088 21.088 23.840 0.000 0.000 -0.000 3/16128 70.0 16.848 16.848 18.782 0.000 0.000 -0.000 3/16128 80.0 14.065 14.065 15.504 0.000 0.000 -0.000 3/16128 90.0 12.106 12.106 13.223 0.000 0.000 -0.000 3/16128 100.0 10.653 10.653 11.548 0.000 0.000 -0.000 3/16128 110.0 9.529 9.529 10.265 0.000 0.000 -0.000 3/16128 120.0 8.632 8.632 9.250 0.000 0.000 -0.000 3/16128 130.0 7.897 7.897 8.426 0.000 0.000 -0.000 3/16128 140.0 7.284 7.284 7.743 0.000 0.000 -0.000 3/16128 150.0 6.763 6.763 7.167 0.000 0.000 -0.000 3/16128 160.0 6.314 6.314 6.673 0.000 0.000 -0.000 3/16128 170.0 5.923 5.923 6.246 0.000 0.000 -0.000 3/16128 180.0 5.579 5.579 5.871 0.000 0.000 -0.000 3/16128 190.0 5.274 5.274 5.541 0.000 0.000 -0.000 3/16128 200.0 5.002 5.002 5.246 0.000 0.000 -0.000 3/16128 210.0 4.757 4.757 4.983 0.000 0.000 -0.000 3/16128 220.0 4.535 4.535 4.745 0.000 0.000 -0.000 3/16128 230.0 4.334 4.334 4.529 0.000 0.000 -0.000 3/16128 240.0 4.150 4.150 4.332 0.000 0.000 -0.000 3/16128 250.0 3.981 3.981 4.152 0.000 0.000 -0.000 3/16128 260.0 3.826 3.826 3.987 0.000 0.000 -0.000 3/16128 270.0 3.682 3.682 3.835 0.000 0.000 -0.000 3/16128 280.0 3.549 3.549 3.694 0.000 0.000 -0.000 3/16128 290.0 3.426 3.426 3.563 0.000 0.000 -0.000 3/16128 300.0 3.311 3.311 3.441 0.000 0.000 -0.000 3/16128 310.0 3.203 3.203 3.327 0.000 0.000 -0.000 3/16128 320.0 3.102 3.102 3.221 0.000 0.000 -0.000 3/16128 330.0 3.008 3.008 3.122 0.000 0.000 -0.000 3/16128 340.0 2.919 2.919 3.028 0.000 0.000 -0.000 3/16128 350.0 2.835 2.835 2.940 0.000 0.000 -0.000 3/16128 360.0 2.756 2.756 2.857 0.000 0.000 -0.000 3/16128 370.0 2.682 2.682 2.779 0.000 0.000 -0.000 3/16128 380.0 2.611 2.611 2.704 0.000 0.000 -0.000 3/16128 390.0 2.544 2.544 2.634 0.000 0.000 -0.000 3/16128 400.0 2.480 2.480 2.567 0.000 0.000 -0.000 3/16128 410.0 2.420 2.420 2.504 0.000 0.000 -0.000 3/16128 420.0 2.362 2.362 2.444 0.000 0.000 -0.000 3/16128 430.0 2.307 2.307 2.386 0.000 0.000 -0.000 3/16128 440.0 2.255 2.255 2.332 0.000 0.000 -0.000 3/16128 450.0 2.205 2.205 2.279 0.000 0.000 -0.000 3/16128 460.0 2.157 2.157 2.229 0.000 0.000 -0.000 3/16128 470.0 2.111 2.111 2.181 0.000 0.000 -0.000 3/16128 480.0 2.067 2.067 2.136 0.000 0.000 -0.000 3/16128 490.0 2.025 2.025 2.092 0.000 0.000 -0.000 3/16128 500.0 1.985 1.985 2.049 0.000 0.000 -0.000 3/16128 510.0 1.946 1.946 2.009 0.000 0.000 -0.000 3/16128 520.0 1.908 1.908 1.970 0.000 0.000 -0.000 3/16128 530.0 1.873 1.873 1.933 0.000 0.000 -0.000 3/16128 540.0 1.838 1.838 1.897 0.000 0.000 -0.000 3/16128 550.0 1.805 1.805 1.862 0.000 0.000 -0.000 3/16128 560.0 1.773 1.773 1.829 0.000 0.000 -0.000 3/16128 570.0 1.742 1.742 1.796 0.000 0.000 -0.000 3/16128 580.0 1.712 1.712 1.765 0.000 0.000 -0.000 3/16128 590.0 1.683 1.683 1.735 0.000 0.000 -0.000 3/16128 600.0 1.655 1.655 1.706 0.000 0.000 -0.000 3/16128 610.0 1.628 1.628 1.678 0.000 0.000 -0.000 3/16128 620.0 1.602 1.602 1.651 0.000 0.000 -0.000 3/16128 630.0 1.576 1.576 1.625 0.000 0.000 -0.000 3/16128 640.0 1.552 1.552 1.599 0.000 0.000 -0.000 3/16128 650.0 1.528 1.528 1.574 0.000 0.000 -0.000 3/16128 660.0 1.505 1.505 1.550 0.000 0.000 -0.000 3/16128 670.0 1.483 1.483 1.527 0.000 0.000 -0.000 3/16128 680.0 1.461 1.461 1.505 0.000 0.000 -0.000 3/16128 690.0 1.440 1.440 1.483 0.000 0.000 -0.000 3/16128 700.0 1.419 1.419 1.462 0.000 0.000 -0.000 3/16128 710.0 1.400 1.400 1.441 0.000 0.000 -0.000 3/16128 720.0 1.380 1.380 1.421 0.000 0.000 -0.000 3/16128 730.0 1.361 1.361 1.401 0.000 0.000 -0.000 3/16128 740.0 1.343 1.343 1.382 0.000 0.000 -0.000 3/16128 750.0 1.325 1.325 1.364 0.000 0.000 -0.000 3/16128 760.0 1.308 1.308 1.346 0.000 0.000 -0.000 3/16128 770.0 1.291 1.291 1.328 0.000 0.000 -0.000 3/16128 780.0 1.275 1.275 1.311 0.000 0.000 -0.000 3/16128 790.0 1.259 1.259 1.295 0.000 0.000 -0.000 3/16128 800.0 1.243 1.243 1.278 0.000 0.000 -0.000 3/16128 810.0 1.228 1.228 1.263 0.000 0.000 -0.000 3/16128 820.0 1.213 1.213 1.247 0.000 0.000 -0.000 3/16128 830.0 1.198 1.198 1.232 0.000 0.000 -0.000 3/16128 840.0 1.184 1.184 1.217 0.000 0.000 -0.000 3/16128 850.0 1.170 1.170 1.203 0.000 0.000 -0.000 3/16128 860.0 1.157 1.157 1.189 0.000 0.000 -0.000 3/16128 870.0 1.144 1.144 1.175 0.000 0.000 -0.000 3/16128 880.0 1.131 1.131 1.162 0.000 0.000 -0.000 3/16128 890.0 1.118 1.118 1.149 0.000 0.000 -0.000 3/16128 900.0 1.106 1.106 1.136 0.000 0.000 -0.000 3/16128 910.0 1.094 1.094 1.124 0.000 0.000 -0.000 3/16128 920.0 1.082 1.082 1.111 0.000 0.000 -0.000 3/16128 930.0 1.070 1.070 1.099 0.000 0.000 -0.000 3/16128 940.0 1.059 1.059 1.088 0.000 0.000 -0.000 3/16128 950.0 1.048 1.048 1.076 0.000 0.000 -0.000 3/16128 960.0 1.037 1.037 1.065 0.000 0.000 -0.000 3/16128 970.0 1.026 1.026 1.054 0.000 0.000 -0.000 3/16128 980.0 1.016 1.016 1.043 0.000 0.000 -0.000 3/16128 990.0 1.006 1.006 1.033 0.000 0.000 -0.000 3/16128 1000.0 0.996 0.996 1.022 0.000 0.000 -0.000 3/16128 Thermal conductivity related properties were written into "kappa-m18112.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:01:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|