----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:26:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.946114264999999 2.946114264999999 5.740615595000000 b 2.946114264999999 -2.946114264999999 5.740615595000000 c 2.946114264999999 2.946114264999999 -5.740615595000000 Atomic positions (fractional): *1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 2 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 *3 Ag 0.37500000000000 0.12500000000000 0.75000000000000 107.868 4 Ag 0.37500000000000 0.62500000000000 0.25000000000000 107.868 5 Ag 0.37500000000000 0.62500000000000 0.75000000000000 107.868 6 Ag 0.87500000000000 0.62500000000000 0.25000000000000 107.868 *7 O 0.13766566021192 0.86802836927727 0.26963729093465 15.999 8 O 0.15160892165738 0.38197163072273 0.76963729093465 15.999 9 O 0.13197163072273 0.86233433978808 0.73036270906535 15.999 10 O 0.13197163072273 0.40160892165738 0.26963729093465 15.999 11 O 0.61233433978808 0.38197163072273 0.23036270906535 15.999 12 O 0.59839107834262 0.86802836927727 0.73036270906535 15.999 13 O 0.61802836927727 0.38766566021192 0.76963729093465 15.999 14 O 0.61802836927727 0.84839107834262 0.23036270906535 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.892228529999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.892228529999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.481231190000001 Atomic positions (fractional): *1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.00000000000000 0.50000000000000 0.25000000000000 112.411 > 2 3 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 1 4 Cd 0.50000000000000 0.00000000000000 0.75000000000000 112.411 > 2 *5 Ag 0.75000000000000 0.00000000000000 0.37500000000000 107.868 > 3 6 Ag 0.25000000000000 0.00000000000000 0.37500000000000 107.868 > 4 7 Ag 0.50000000000000 0.25000000000000 0.12500000000000 107.868 > 5 8 Ag 0.50000000000000 0.75000000000000 0.12500000000000 107.868 > 6 9 Ag 0.25000000000000 0.50000000000000 0.87500000000000 107.868 > 3 10 Ag 0.75000000000000 0.50000000000000 0.87500000000000 107.868 > 4 11 Ag 0.00000000000000 0.75000000000000 0.62500000000000 107.868 > 5 12 Ag 0.00000000000000 0.25000000000000 0.62500000000000 107.868 > 6 *13 O 0.50000000000000 0.76963729093465 0.36802836927727 15.999 > 7 14 O 0.00000000000000 0.76963729093465 0.38197163072273 15.999 > 8 15 O 0.73036270906535 0.00000000000000 0.13197163072273 15.999 > 9 16 O 0.26963729093465 0.00000000000000 0.13197163072273 15.999 > 10 17 O 0.00000000000000 0.23036270906535 0.38197163072273 15.999 > 11 18 O 0.50000000000000 0.23036270906535 0.36802836927727 15.999 > 12 19 O 0.26963729093465 0.50000000000000 0.11802836927727 15.999 > 13 20 O 0.73036270906535 0.50000000000000 0.11802836927727 15.999 > 14 21 O 0.00000000000000 0.26963729093465 0.86802836927727 15.999 > 7 22 O 0.50000000000000 0.26963729093465 0.88197163072273 15.999 > 8 23 O 0.23036270906535 0.50000000000000 0.63197163072273 15.999 > 9 24 O 0.76963729093465 0.50000000000000 0.63197163072273 15.999 > 10 25 O 0.50000000000000 0.73036270906535 0.88197163072273 15.999 > 11 26 O 0.00000000000000 0.73036270906535 0.86802836927727 15.999 > 12 27 O 0.76963729093465 0.00000000000000 0.61802836927727 15.999 > 13 28 O 0.23036270906535 0.00000000000000 0.61802836927727 15.999 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.784457059999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.784457059999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.481231190000001 Atomic positions (fractional): *1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 1 3 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 1 4 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 1 5 Cd 0.00000000000000 0.25000000000000 0.25000000000000 112.411 > 2 6 Cd 0.50000000000000 0.25000000000000 0.25000000000000 112.411 > 2 7 Cd 0.00000000000000 0.75000000000000 0.25000000000000 112.411 > 2 8 Cd 0.50000000000000 0.75000000000000 0.25000000000000 112.411 > 2 9 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 1 10 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 1 11 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 1 12 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 1 13 Cd 0.25000000000000 0.00000000000000 0.75000000000000 112.411 > 2 14 Cd 0.75000000000000 0.00000000000000 0.75000000000000 112.411 > 2 15 Cd 0.25000000000000 0.50000000000000 0.75000000000000 112.411 > 2 16 Cd 0.75000000000000 0.50000000000000 0.75000000000000 112.411 > 2 *17 Ag 0.37500000000000 0.00000000000000 0.37500000000000 107.868 > 3 18 Ag 0.87500000000000 0.00000000000000 0.37500000000000 107.868 > 3 19 Ag 0.37500000000000 0.50000000000000 0.37500000000000 107.868 > 3 20 Ag 0.87500000000000 0.50000000000000 0.37500000000000 107.868 > 3 21 Ag 0.12500000000000 0.00000000000000 0.37500000000000 107.868 > 4 22 Ag 0.62500000000000 0.00000000000000 0.37500000000000 107.868 > 4 23 Ag 0.12500000000000 0.50000000000000 0.37500000000000 107.868 > 4 24 Ag 0.62500000000000 0.50000000000000 0.37500000000000 107.868 > 4 25 Ag 0.25000000000000 0.12500000000000 0.12500000000000 107.868 > 5 26 Ag 0.75000000000000 0.12500000000000 0.12500000000000 107.868 > 5 27 Ag 0.25000000000000 0.62500000000000 0.12500000000000 107.868 > 5 28 Ag 0.75000000000000 0.62500000000000 0.12500000000000 107.868 > 5 29 Ag 0.25000000000000 0.37500000000000 0.12500000000000 107.868 > 6 30 Ag 0.75000000000000 0.37500000000000 0.12500000000000 107.868 > 6 31 Ag 0.25000000000000 0.87500000000000 0.12500000000000 107.868 > 6 32 Ag 0.75000000000000 0.87500000000000 0.12500000000000 107.868 > 6 33 Ag 0.12500000000000 0.25000000000000 0.87500000000000 107.868 > 3 34 Ag 0.62500000000000 0.25000000000000 0.87500000000000 107.868 > 3 35 Ag 0.12500000000000 0.75000000000000 0.87500000000000 107.868 > 3 36 Ag 0.62500000000000 0.75000000000000 0.87500000000000 107.868 > 3 37 Ag 0.37500000000000 0.25000000000000 0.87500000000000 107.868 > 4 38 Ag 0.87500000000000 0.25000000000000 0.87500000000000 107.868 > 4 39 Ag 0.37500000000000 0.75000000000000 0.87500000000000 107.868 > 4 40 Ag 0.87500000000000 0.75000000000000 0.87500000000000 107.868 > 4 41 Ag 0.00000000000000 0.37500000000000 0.62500000000000 107.868 > 5 42 Ag 0.50000000000000 0.37500000000000 0.62500000000000 107.868 > 5 43 Ag 0.00000000000000 0.87500000000000 0.62500000000000 107.868 > 5 44 Ag 0.50000000000000 0.87500000000000 0.62500000000000 107.868 > 5 45 Ag 0.00000000000000 0.12500000000000 0.62500000000000 107.868 > 6 46 Ag 0.50000000000000 0.12500000000000 0.62500000000000 107.868 > 6 47 Ag 0.00000000000000 0.62500000000000 0.62500000000000 107.868 > 6 48 Ag 0.50000000000000 0.62500000000000 0.62500000000000 107.868 > 6 *49 O 0.25000000000000 0.38481864546733 0.36802836927727 15.999 > 7 50 O 0.75000000000000 0.38481864546733 0.36802836927727 15.999 > 7 51 O 0.25000000000000 0.88481864546733 0.36802836927727 15.999 > 7 52 O 0.75000000000000 0.88481864546733 0.36802836927727 15.999 > 7 53 O 0.00000000000000 0.38481864546733 0.38197163072273 15.999 > 8 54 O 0.50000000000000 0.38481864546733 0.38197163072273 15.999 > 8 55 O 0.00000000000000 0.88481864546733 0.38197163072273 15.999 > 8 56 O 0.50000000000000 0.88481864546733 0.38197163072273 15.999 > 8 57 O 0.36518135453267 0.00000000000000 0.13197163072273 15.999 > 9 58 O 0.86518135453267 0.00000000000000 0.13197163072273 15.999 > 9 59 O 0.36518135453267 0.50000000000000 0.13197163072273 15.999 > 9 60 O 0.86518135453267 0.50000000000000 0.13197163072273 15.999 > 9 61 O 0.13481864546733 0.00000000000000 0.13197163072273 15.999 > 10 62 O 0.63481864546733 0.00000000000000 0.13197163072273 15.999 > 10 63 O 0.13481864546733 0.50000000000000 0.13197163072273 15.999 > 10 64 O 0.63481864546733 0.50000000000000 0.13197163072273 15.999 > 10 65 O 0.00000000000000 0.11518135453267 0.38197163072273 15.999 > 11 66 O 0.50000000000000 0.11518135453267 0.38197163072273 15.999 > 11 67 O 0.00000000000000 0.61518135453267 0.38197163072273 15.999 > 11 68 O 0.50000000000000 0.61518135453267 0.38197163072273 15.999 > 11 69 O 0.25000000000000 0.11518135453267 0.36802836927727 15.999 > 12 70 O 0.75000000000000 0.11518135453267 0.36802836927727 15.999 > 12 71 O 0.25000000000000 0.61518135453267 0.36802836927727 15.999 > 12 72 O 0.75000000000000 0.61518135453267 0.36802836927727 15.999 > 12 73 O 0.13481864546733 0.25000000000000 0.11802836927727 15.999 > 13 74 O 0.63481864546733 0.25000000000000 0.11802836927727 15.999 > 13 75 O 0.13481864546733 0.75000000000000 0.11802836927727 15.999 > 13 76 O 0.63481864546733 0.75000000000000 0.11802836927727 15.999 > 13 77 O 0.36518135453267 0.25000000000000 0.11802836927727 15.999 > 14 78 O 0.86518135453267 0.25000000000000 0.11802836927727 15.999 > 14 79 O 0.36518135453267 0.75000000000000 0.11802836927727 15.999 > 14 80 O 0.86518135453267 0.75000000000000 0.11802836927727 15.999 > 14 81 O 0.00000000000000 0.13481864546733 0.86802836927727 15.999 > 7 82 O 0.50000000000000 0.13481864546733 0.86802836927727 15.999 > 7 83 O 0.00000000000000 0.63481864546733 0.86802836927727 15.999 > 7 84 O 0.50000000000000 0.63481864546733 0.86802836927727 15.999 > 7 85 O 0.25000000000000 0.13481864546733 0.88197163072273 15.999 > 8 86 O 0.75000000000000 0.13481864546733 0.88197163072273 15.999 > 8 87 O 0.25000000000000 0.63481864546733 0.88197163072273 15.999 > 8 88 O 0.75000000000000 0.63481864546733 0.88197163072273 15.999 > 8 89 O 0.11518135453267 0.25000000000000 0.63197163072273 15.999 > 9 90 O 0.61518135453267 0.25000000000000 0.63197163072273 15.999 > 9 91 O 0.11518135453267 0.75000000000000 0.63197163072273 15.999 > 9 92 O 0.61518135453267 0.75000000000000 0.63197163072273 15.999 > 9 93 O 0.38481864546733 0.25000000000000 0.63197163072273 15.999 > 10 94 O 0.88481864546733 0.25000000000000 0.63197163072273 15.999 > 10 95 O 0.38481864546733 0.75000000000000 0.63197163072273 15.999 > 10 96 O 0.88481864546733 0.75000000000000 0.63197163072273 15.999 > 10 97 O 0.25000000000000 0.36518135453267 0.88197163072273 15.999 > 11 98 O 0.75000000000000 0.36518135453267 0.88197163072273 15.999 > 11 99 O 0.25000000000000 0.86518135453267 0.88197163072273 15.999 > 11 100 O 0.75000000000000 0.86518135453267 0.88197163072273 15.999 > 11 101 O 0.00000000000000 0.36518135453267 0.86802836927727 15.999 > 12 102 O 0.50000000000000 0.36518135453267 0.86802836927727 15.999 > 12 103 O 0.00000000000000 0.86518135453267 0.86802836927727 15.999 > 12 104 O 0.50000000000000 0.86518135453267 0.86802836927727 15.999 > 12 105 O 0.38481864546733 0.00000000000000 0.61802836927727 15.999 > 13 106 O 0.88481864546733 0.00000000000000 0.61802836927727 15.999 > 13 107 O 0.38481864546733 0.50000000000000 0.61802836927727 15.999 > 13 108 O 0.88481864546733 0.50000000000000 0.61802836927727 15.999 > 13 109 O 0.11518135453267 0.00000000000000 0.61802836927727 15.999 > 14 110 O 0.61518135453267 0.00000000000000 0.61802836927727 15.999 > 14 111 O 0.11518135453267 0.50000000000000 0.61802836927727 15.999 > 14 112 O 0.61518135453267 0.50000000000000 0.61802836927727 15.999 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.9712209 0.0000000 0.0000000 0.0000000 8.9712209 0.0000000 0.0000000 0.0000000 5.3766817 -------------------------- Born effective charges -------------------------- 1 Cd 2.6937007 0.0000000 0.0000000 0.0000000 2.6937007 0.0000000 0.0000000 0.0000000 2.1698391 2 Cd 2.6937007 0.0000000 0.0000000 0.0000000 2.6937007 0.0000000 0.0000000 0.0000000 2.1698391 3 Ag 4.4583964 0.0000000 0.4967770 0.0000000 1.3401333 0.0000000 -0.3824420 0.0000000 0.8102186 4 Ag 4.4583964 0.0000000 -0.4967770 0.0000000 1.3401333 0.0000000 0.3824420 0.0000000 0.8102186 5 Ag 1.3401333 0.0000000 0.0000000 0.0000000 4.4583964 -0.4967770 0.0000000 0.3824420 0.8102186 6 Ag 1.3401333 0.0000000 0.0000000 0.0000000 4.4583964 0.4967770 0.0000000 -0.3824420 0.8102186 7 O -2.5777514 0.0000000 0.0000000 0.0000000 -1.6683638 0.1294402 0.0000000 0.2829555 -0.9475691 8 O -2.5777514 0.0000000 0.0000000 0.0000000 -1.6683638 -0.1294402 0.0000000 -0.2829555 -0.9475691 9 O -1.6683638 0.0000000 0.1294402 0.0000000 -2.5777514 0.0000000 0.2829555 0.0000000 -0.9475691 10 O -1.6683638 0.0000000 -0.1294402 0.0000000 -2.5777514 0.0000000 -0.2829555 0.0000000 -0.9475691 11 O -2.5777514 0.0000000 0.0000000 0.0000000 -1.6683638 0.1294402 0.0000000 0.2829555 -0.9475691 12 O -2.5777514 0.0000000 0.0000000 0.0000000 -1.6683638 -0.1294402 0.0000000 -0.2829555 -0.9475691 13 O -1.6683638 0.0000000 0.1294402 0.0000000 -2.5777514 0.0000000 0.2829555 0.0000000 -0.9475691 14 O -1.6683638 0.0000000 -0.1294402 0.0000000 -2.5777514 0.0000000 -0.2829555 0.0000000 -0.9475691 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 521 Number of blocks in projector: 523 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: 197 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 165 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 87 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 72 Use standard eigh solver. Tree of FC basis block matrices: - (521, 509), data: False |-- (72, 72), data: True |-- (87, 84), data: True |-- (165, 160), data: True |-- (197, 193), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 160 - Time: 0.424 Solver_block: 160 / 160 - Time: 0.294 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.738 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 521 Number of blocks in projector: 523 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: 197 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 165 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 87 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 72 Use standard eigh solver. Tree of FC basis block matrices: - (521, 509), data: False |-- (72, 72), data: True |-- (87, 84), data: True |-- (165, 160), data: True |-- (197, 193), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:26:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:26:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.946114264999999 2.946114264999999 5.740615595000000 b 2.946114264999999 -2.946114264999999 5.740615595000000 c 2.946114264999999 2.946114264999999 -5.740615595000000 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 2 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 3 Ag 0.37500000000000 0.12500000000000 0.75000000000000 107.868 4 Ag 0.37500000000000 0.62500000000000 0.25000000000000 107.868 5 Ag 0.37500000000000 0.62500000000000 0.75000000000000 107.868 6 Ag 0.87500000000000 0.62500000000000 0.25000000000000 107.868 7 O 0.13766566021192 0.86802836927727 0.26963729093465 15.999 8 O 0.15160892165738 0.38197163072273 0.76963729093465 15.999 9 O 0.13197163072273 0.86233433978808 0.73036270906535 15.999 10 O 0.13197163072273 0.40160892165738 0.26963729093465 15.999 11 O 0.61233433978808 0.38197163072273 0.23036270906535 15.999 12 O 0.59839107834262 0.86802836927727 0.73036270906535 15.999 13 O 0.61802836927727 0.38766566021192 0.76963729093465 15.999 14 O 0.61802836927727 0.84839107834262 0.23036270906535 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.784457059999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.784457059999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.481231190000001 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 1 3 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 1 4 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 1 5 Cd 0.00000000000000 0.25000000000000 0.25000000000000 112.411 > 5 6 Cd 0.50000000000000 0.25000000000000 0.25000000000000 112.411 > 5 7 Cd 0.00000000000000 0.75000000000000 0.25000000000000 112.411 > 5 8 Cd 0.50000000000000 0.75000000000000 0.25000000000000 112.411 > 5 9 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 1 10 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 1 11 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 1 12 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 1 13 Cd 0.25000000000000 0.00000000000000 0.75000000000000 112.411 > 5 14 Cd 0.75000000000000 0.00000000000000 0.75000000000000 112.411 > 5 15 Cd 0.25000000000000 0.50000000000000 0.75000000000000 112.411 > 5 16 Cd 0.75000000000000 0.50000000000000 0.75000000000000 112.411 > 5 17 Ag 0.37500000000000 0.00000000000000 0.37500000000000 107.868 > 17 18 Ag 0.87500000000000 0.00000000000000 0.37500000000000 107.868 > 17 19 Ag 0.37500000000000 0.50000000000000 0.37500000000000 107.868 > 17 20 Ag 0.87500000000000 0.50000000000000 0.37500000000000 107.868 > 17 21 Ag 0.12500000000000 0.00000000000000 0.37500000000000 107.868 > 21 22 Ag 0.62500000000000 0.00000000000000 0.37500000000000 107.868 > 21 23 Ag 0.12500000000000 0.50000000000000 0.37500000000000 107.868 > 21 24 Ag 0.62500000000000 0.50000000000000 0.37500000000000 107.868 > 21 25 Ag 0.25000000000000 0.12500000000000 0.12500000000000 107.868 > 25 26 Ag 0.75000000000000 0.12500000000000 0.12500000000000 107.868 > 25 27 Ag 0.25000000000000 0.62500000000000 0.12500000000000 107.868 > 25 28 Ag 0.75000000000000 0.62500000000000 0.12500000000000 107.868 > 25 29 Ag 0.25000000000000 0.37500000000000 0.12500000000000 107.868 > 29 30 Ag 0.75000000000000 0.37500000000000 0.12500000000000 107.868 > 29 31 Ag 0.25000000000000 0.87500000000000 0.12500000000000 107.868 > 29 32 Ag 0.75000000000000 0.87500000000000 0.12500000000000 107.868 > 29 33 Ag 0.12500000000000 0.25000000000000 0.87500000000000 107.868 > 17 34 Ag 0.62500000000000 0.25000000000000 0.87500000000000 107.868 > 17 35 Ag 0.12500000000000 0.75000000000000 0.87500000000000 107.868 > 17 36 Ag 0.62500000000000 0.75000000000000 0.87500000000000 107.868 > 17 37 Ag 0.37500000000000 0.25000000000000 0.87500000000000 107.868 > 21 38 Ag 0.87500000000000 0.25000000000000 0.87500000000000 107.868 > 21 39 Ag 0.37500000000000 0.75000000000000 0.87500000000000 107.868 > 21 40 Ag 0.87500000000000 0.75000000000000 0.87500000000000 107.868 > 21 41 Ag 0.00000000000000 0.37500000000000 0.62500000000000 107.868 > 25 42 Ag 0.50000000000000 0.37500000000000 0.62500000000000 107.868 > 25 43 Ag 0.00000000000000 0.87500000000000 0.62500000000000 107.868 > 25 44 Ag 0.50000000000000 0.87500000000000 0.62500000000000 107.868 > 25 45 Ag 0.00000000000000 0.12500000000000 0.62500000000000 107.868 > 29 46 Ag 0.50000000000000 0.12500000000000 0.62500000000000 107.868 > 29 47 Ag 0.00000000000000 0.62500000000000 0.62500000000000 107.868 > 29 48 Ag 0.50000000000000 0.62500000000000 0.62500000000000 107.868 > 29 49 O 0.25000000000000 0.38481864546733 0.36802836927727 15.999 > 49 50 O 0.75000000000000 0.38481864546733 0.36802836927727 15.999 > 49 51 O 0.25000000000000 0.88481864546733 0.36802836927727 15.999 > 49 52 O 0.75000000000000 0.88481864546733 0.36802836927727 15.999 > 49 53 O 0.00000000000000 0.38481864546733 0.38197163072273 15.999 > 53 54 O 0.50000000000000 0.38481864546733 0.38197163072273 15.999 > 53 55 O 0.00000000000000 0.88481864546733 0.38197163072273 15.999 > 53 56 O 0.50000000000000 0.88481864546733 0.38197163072273 15.999 > 53 57 O 0.36518135453267 0.00000000000000 0.13197163072273 15.999 > 57 58 O 0.86518135453267 0.00000000000000 0.13197163072273 15.999 > 57 59 O 0.36518135453267 0.50000000000000 0.13197163072273 15.999 > 57 60 O 0.86518135453267 0.50000000000000 0.13197163072273 15.999 > 57 61 O 0.13481864546733 0.00000000000000 0.13197163072273 15.999 > 61 62 O 0.63481864546733 0.00000000000000 0.13197163072273 15.999 > 61 63 O 0.13481864546733 0.50000000000000 0.13197163072273 15.999 > 61 64 O 0.63481864546733 0.50000000000000 0.13197163072273 15.999 > 61 65 O 0.00000000000000 0.11518135453267 0.38197163072273 15.999 > 65 66 O 0.50000000000000 0.11518135453267 0.38197163072273 15.999 > 65 67 O 0.00000000000000 0.61518135453267 0.38197163072273 15.999 > 65 68 O 0.50000000000000 0.61518135453267 0.38197163072273 15.999 > 65 69 O 0.25000000000000 0.11518135453267 0.36802836927727 15.999 > 69 70 O 0.75000000000000 0.11518135453267 0.36802836927727 15.999 > 69 71 O 0.25000000000000 0.61518135453267 0.36802836927727 15.999 > 69 72 O 0.75000000000000 0.61518135453267 0.36802836927727 15.999 > 69 73 O 0.13481864546733 0.25000000000000 0.11802836927727 15.999 > 73 74 O 0.63481864546733 0.25000000000000 0.11802836927727 15.999 > 73 75 O 0.13481864546733 0.75000000000000 0.11802836927727 15.999 > 73 76 O 0.63481864546733 0.75000000000000 0.11802836927727 15.999 > 73 77 O 0.36518135453267 0.25000000000000 0.11802836927727 15.999 > 77 78 O 0.86518135453267 0.25000000000000 0.11802836927727 15.999 > 77 79 O 0.36518135453267 0.75000000000000 0.11802836927727 15.999 > 77 80 O 0.86518135453267 0.75000000000000 0.11802836927727 15.999 > 77 81 O 0.00000000000000 0.13481864546733 0.86802836927727 15.999 > 49 82 O 0.50000000000000 0.13481864546733 0.86802836927727 15.999 > 49 83 O 0.00000000000000 0.63481864546733 0.86802836927727 15.999 > 49 84 O 0.50000000000000 0.63481864546733 0.86802836927727 15.999 > 49 85 O 0.25000000000000 0.13481864546733 0.88197163072273 15.999 > 53 86 O 0.75000000000000 0.13481864546733 0.88197163072273 15.999 > 53 87 O 0.25000000000000 0.63481864546733 0.88197163072273 15.999 > 53 88 O 0.75000000000000 0.63481864546733 0.88197163072273 15.999 > 53 89 O 0.11518135453267 0.25000000000000 0.63197163072273 15.999 > 57 90 O 0.61518135453267 0.25000000000000 0.63197163072273 15.999 > 57 91 O 0.11518135453267 0.75000000000000 0.63197163072273 15.999 > 57 92 O 0.61518135453267 0.75000000000000 0.63197163072273 15.999 > 57 93 O 0.38481864546733 0.25000000000000 0.63197163072273 15.999 > 61 94 O 0.88481864546733 0.25000000000000 0.63197163072273 15.999 > 61 95 O 0.38481864546733 0.75000000000000 0.63197163072273 15.999 > 61 96 O 0.88481864546733 0.75000000000000 0.63197163072273 15.999 > 61 97 O 0.25000000000000 0.36518135453267 0.88197163072273 15.999 > 65 98 O 0.75000000000000 0.36518135453267 0.88197163072273 15.999 > 65 99 O 0.25000000000000 0.86518135453267 0.88197163072273 15.999 > 65 100 O 0.75000000000000 0.86518135453267 0.88197163072273 15.999 > 65 101 O 0.00000000000000 0.36518135453267 0.86802836927727 15.999 > 69 102 O 0.50000000000000 0.36518135453267 0.86802836927727 15.999 > 69 103 O 0.00000000000000 0.86518135453267 0.86802836927727 15.999 > 69 104 O 0.50000000000000 0.86518135453267 0.86802836927727 15.999 > 69 105 O 0.38481864546733 0.00000000000000 0.61802836927727 15.999 > 73 106 O 0.88481864546733 0.00000000000000 0.61802836927727 15.999 > 73 107 O 0.38481864546733 0.50000000000000 0.61802836927727 15.999 > 73 108 O 0.88481864546733 0.50000000000000 0.61802836927727 15.999 > 73 109 O 0.11518135453267 0.00000000000000 0.61802836927727 15.999 > 77 110 O 0.61518135453267 0.00000000000000 0.61802836927727 15.999 > 77 111 O 0.11518135453267 0.50000000000000 0.61802836927727 15.999 > 77 112 O 0.61518135453267 0.50000000000000 0.61802836927727 15.999 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.9712209 0.0000000 0.0000000 0.0000000 8.9712209 0.0000000 0.0000000 0.0000000 5.3766817 -------------------------- Born effective charges -------------------------- 1 Cd 2.6937007 0.0000000 0.0000000 0.0000000 2.6937007 0.0000000 0.0000000 0.0000000 2.1698391 2 Cd 2.6937007 0.0000000 0.0000000 0.0000000 2.6937007 0.0000000 0.0000000 0.0000000 2.1698391 3 Ag 4.4583964 0.0000000 0.4967770 0.0000000 1.3401333 0.0000000 -0.3824420 0.0000000 0.8102186 4 Ag 4.4583964 0.0000000 -0.4967770 0.0000000 1.3401333 0.0000000 0.3824420 0.0000000 0.8102186 5 Ag 1.3401333 0.0000000 0.0000000 0.0000000 4.4583964 -0.4967770 0.0000000 0.3824420 0.8102186 6 Ag 1.3401333 0.0000000 0.0000000 0.0000000 4.4583964 0.4967770 0.0000000 -0.3824420 0.8102186 7 O -2.5777514 0.0000000 0.0000000 0.0000000 -1.6683638 0.1294402 0.0000000 0.2829555 -0.9475691 8 O -2.5777514 0.0000000 0.0000000 0.0000000 -1.6683638 -0.1294402 0.0000000 -0.2829555 -0.9475691 9 O -1.6683638 0.0000000 0.1294402 0.0000000 -2.5777514 0.0000000 0.2829555 0.0000000 -0.9475691 10 O -1.6683638 0.0000000 -0.1294402 0.0000000 -2.5777514 0.0000000 -0.2829555 0.0000000 -0.9475691 11 O -2.5777514 0.0000000 0.0000000 0.0000000 -1.6683638 0.1294402 0.0000000 0.2829555 -0.9475691 12 O -2.5777514 0.0000000 0.0000000 0.0000000 -1.6683638 -0.1294402 0.0000000 -0.2829555 -0.9475691 13 O -1.6683638 0.0000000 0.1294402 0.0000000 -2.5777514 0.0000000 0.2829555 0.0000000 -0.9475691 14 O -1.6683638 0.0000000 -0.1294402 0.0000000 -2.5777514 0.0000000 -0.2829555 0.0000000 -0.9475691 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (yyy) 0.00000002 (yyy) 0.00000002 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yz) -0.00000001 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:26:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:26:36]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.946114264999999 2.946114264999999 5.740615595000000 b 2.946114264999999 -2.946114264999999 5.740615595000000 c 2.946114264999999 2.946114264999999 -5.740615595000000 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 2 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 3 Ag 0.37500000000000 0.12500000000000 0.75000000000000 107.868 4 Ag 0.37500000000000 0.62500000000000 0.25000000000000 107.868 5 Ag 0.37500000000000 0.62500000000000 0.75000000000000 107.868 6 Ag 0.87500000000000 0.62500000000000 0.25000000000000 107.868 7 O 0.13766566021192 0.86802836927727 0.26963729093465 15.999 8 O 0.15160892165738 0.38197163072273 0.76963729093465 15.999 9 O 0.13197163072273 0.86233433978808 0.73036270906535 15.999 10 O 0.13197163072273 0.40160892165738 0.26963729093465 15.999 11 O 0.61233433978808 0.38197163072273 0.23036270906535 15.999 12 O 0.59839107834262 0.86802836927727 0.73036270906535 15.999 13 O 0.61802836927727 0.38766566021192 0.76963729093465 15.999 14 O 0.61802836927727 0.84839107834262 0.23036270906535 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.784457059999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.784457059999998 0.000000000000000 c 0.000000000000000 0.000000000000000 11.481231190000001 Atomic positions (fractional): 1 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 1 2 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 1 3 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 1 4 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 1 5 Cd 0.00000000000000 0.25000000000000 0.25000000000000 112.411 > 5 6 Cd 0.50000000000000 0.25000000000000 0.25000000000000 112.411 > 5 7 Cd 0.00000000000000 0.75000000000000 0.25000000000000 112.411 > 5 8 Cd 0.50000000000000 0.75000000000000 0.25000000000000 112.411 > 5 9 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 1 10 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 1 11 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 1 12 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 1 13 Cd 0.25000000000000 0.00000000000000 0.75000000000000 112.411 > 5 14 Cd 0.75000000000000 0.00000000000000 0.75000000000000 112.411 > 5 15 Cd 0.25000000000000 0.50000000000000 0.75000000000000 112.411 > 5 16 Cd 0.75000000000000 0.50000000000000 0.75000000000000 112.411 > 5 17 Ag 0.37500000000000 0.00000000000000 0.37500000000000 107.868 > 17 18 Ag 0.87500000000000 0.00000000000000 0.37500000000000 107.868 > 17 19 Ag 0.37500000000000 0.50000000000000 0.37500000000000 107.868 > 17 20 Ag 0.87500000000000 0.50000000000000 0.37500000000000 107.868 > 17 21 Ag 0.12500000000000 0.00000000000000 0.37500000000000 107.868 > 21 22 Ag 0.62500000000000 0.00000000000000 0.37500000000000 107.868 > 21 23 Ag 0.12500000000000 0.50000000000000 0.37500000000000 107.868 > 21 24 Ag 0.62500000000000 0.50000000000000 0.37500000000000 107.868 > 21 25 Ag 0.25000000000000 0.12500000000000 0.12500000000000 107.868 > 25 26 Ag 0.75000000000000 0.12500000000000 0.12500000000000 107.868 > 25 27 Ag 0.25000000000000 0.62500000000000 0.12500000000000 107.868 > 25 28 Ag 0.75000000000000 0.62500000000000 0.12500000000000 107.868 > 25 29 Ag 0.25000000000000 0.37500000000000 0.12500000000000 107.868 > 29 30 Ag 0.75000000000000 0.37500000000000 0.12500000000000 107.868 > 29 31 Ag 0.25000000000000 0.87500000000000 0.12500000000000 107.868 > 29 32 Ag 0.75000000000000 0.87500000000000 0.12500000000000 107.868 > 29 33 Ag 0.12500000000000 0.25000000000000 0.87500000000000 107.868 > 17 34 Ag 0.62500000000000 0.25000000000000 0.87500000000000 107.868 > 17 35 Ag 0.12500000000000 0.75000000000000 0.87500000000000 107.868 > 17 36 Ag 0.62500000000000 0.75000000000000 0.87500000000000 107.868 > 17 37 Ag 0.37500000000000 0.25000000000000 0.87500000000000 107.868 > 21 38 Ag 0.87500000000000 0.25000000000000 0.87500000000000 107.868 > 21 39 Ag 0.37500000000000 0.75000000000000 0.87500000000000 107.868 > 21 40 Ag 0.87500000000000 0.75000000000000 0.87500000000000 107.868 > 21 41 Ag 0.00000000000000 0.37500000000000 0.62500000000000 107.868 > 25 42 Ag 0.50000000000000 0.37500000000000 0.62500000000000 107.868 > 25 43 Ag 0.00000000000000 0.87500000000000 0.62500000000000 107.868 > 25 44 Ag 0.50000000000000 0.87500000000000 0.62500000000000 107.868 > 25 45 Ag 0.00000000000000 0.12500000000000 0.62500000000000 107.868 > 29 46 Ag 0.50000000000000 0.12500000000000 0.62500000000000 107.868 > 29 47 Ag 0.00000000000000 0.62500000000000 0.62500000000000 107.868 > 29 48 Ag 0.50000000000000 0.62500000000000 0.62500000000000 107.868 > 29 49 O 0.25000000000000 0.38481864546733 0.36802836927727 15.999 > 49 50 O 0.75000000000000 0.38481864546733 0.36802836927727 15.999 > 49 51 O 0.25000000000000 0.88481864546733 0.36802836927727 15.999 > 49 52 O 0.75000000000000 0.88481864546733 0.36802836927727 15.999 > 49 53 O 0.00000000000000 0.38481864546733 0.38197163072273 15.999 > 53 54 O 0.50000000000000 0.38481864546733 0.38197163072273 15.999 > 53 55 O 0.00000000000000 0.88481864546733 0.38197163072273 15.999 > 53 56 O 0.50000000000000 0.88481864546733 0.38197163072273 15.999 > 53 57 O 0.36518135453267 0.00000000000000 0.13197163072273 15.999 > 57 58 O 0.86518135453267 0.00000000000000 0.13197163072273 15.999 > 57 59 O 0.36518135453267 0.50000000000000 0.13197163072273 15.999 > 57 60 O 0.86518135453267 0.50000000000000 0.13197163072273 15.999 > 57 61 O 0.13481864546733 0.00000000000000 0.13197163072273 15.999 > 61 62 O 0.63481864546733 0.00000000000000 0.13197163072273 15.999 > 61 63 O 0.13481864546733 0.50000000000000 0.13197163072273 15.999 > 61 64 O 0.63481864546733 0.50000000000000 0.13197163072273 15.999 > 61 65 O 0.00000000000000 0.11518135453267 0.38197163072273 15.999 > 65 66 O 0.50000000000000 0.11518135453267 0.38197163072273 15.999 > 65 67 O 0.00000000000000 0.61518135453267 0.38197163072273 15.999 > 65 68 O 0.50000000000000 0.61518135453267 0.38197163072273 15.999 > 65 69 O 0.25000000000000 0.11518135453267 0.36802836927727 15.999 > 69 70 O 0.75000000000000 0.11518135453267 0.36802836927727 15.999 > 69 71 O 0.25000000000000 0.61518135453267 0.36802836927727 15.999 > 69 72 O 0.75000000000000 0.61518135453267 0.36802836927727 15.999 > 69 73 O 0.13481864546733 0.25000000000000 0.11802836927727 15.999 > 73 74 O 0.63481864546733 0.25000000000000 0.11802836927727 15.999 > 73 75 O 0.13481864546733 0.75000000000000 0.11802836927727 15.999 > 73 76 O 0.63481864546733 0.75000000000000 0.11802836927727 15.999 > 73 77 O 0.36518135453267 0.25000000000000 0.11802836927727 15.999 > 77 78 O 0.86518135453267 0.25000000000000 0.11802836927727 15.999 > 77 79 O 0.36518135453267 0.75000000000000 0.11802836927727 15.999 > 77 80 O 0.86518135453267 0.75000000000000 0.11802836927727 15.999 > 77 81 O 0.00000000000000 0.13481864546733 0.86802836927727 15.999 > 49 82 O 0.50000000000000 0.13481864546733 0.86802836927727 15.999 > 49 83 O 0.00000000000000 0.63481864546733 0.86802836927727 15.999 > 49 84 O 0.50000000000000 0.63481864546733 0.86802836927727 15.999 > 49 85 O 0.25000000000000 0.13481864546733 0.88197163072273 15.999 > 53 86 O 0.75000000000000 0.13481864546733 0.88197163072273 15.999 > 53 87 O 0.25000000000000 0.63481864546733 0.88197163072273 15.999 > 53 88 O 0.75000000000000 0.63481864546733 0.88197163072273 15.999 > 53 89 O 0.11518135453267 0.25000000000000 0.63197163072273 15.999 > 57 90 O 0.61518135453267 0.25000000000000 0.63197163072273 15.999 > 57 91 O 0.11518135453267 0.75000000000000 0.63197163072273 15.999 > 57 92 O 0.61518135453267 0.75000000000000 0.63197163072273 15.999 > 57 93 O 0.38481864546733 0.25000000000000 0.63197163072273 15.999 > 61 94 O 0.88481864546733 0.25000000000000 0.63197163072273 15.999 > 61 95 O 0.38481864546733 0.75000000000000 0.63197163072273 15.999 > 61 96 O 0.88481864546733 0.75000000000000 0.63197163072273 15.999 > 61 97 O 0.25000000000000 0.36518135453267 0.88197163072273 15.999 > 65 98 O 0.75000000000000 0.36518135453267 0.88197163072273 15.999 > 65 99 O 0.25000000000000 0.86518135453267 0.88197163072273 15.999 > 65 100 O 0.75000000000000 0.86518135453267 0.88197163072273 15.999 > 65 101 O 0.00000000000000 0.36518135453267 0.86802836927727 15.999 > 69 102 O 0.50000000000000 0.36518135453267 0.86802836927727 15.999 > 69 103 O 0.00000000000000 0.86518135453267 0.86802836927727 15.999 > 69 104 O 0.50000000000000 0.86518135453267 0.86802836927727 15.999 > 69 105 O 0.38481864546733 0.00000000000000 0.61802836927727 15.999 > 73 106 O 0.88481864546733 0.00000000000000 0.61802836927727 15.999 > 73 107 O 0.38481864546733 0.50000000000000 0.61802836927727 15.999 > 73 108 O 0.88481864546733 0.50000000000000 0.61802836927727 15.999 > 73 109 O 0.11518135453267 0.00000000000000 0.61802836927727 15.999 > 77 110 O 0.61518135453267 0.00000000000000 0.61802836927727 15.999 > 77 111 O 0.11518135453267 0.50000000000000 0.61802836927727 15.999 > 77 112 O 0.61518135453267 0.50000000000000 0.61802836927727 15.999 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.9712209 0.0000000 0.0000000 0.0000000 8.9712209 0.0000000 0.0000000 0.0000000 5.3766817 -------------------------- Born effective charges -------------------------- 1 Cd 2.6937007 0.0000000 0.0000000 0.0000000 2.6937007 0.0000000 0.0000000 0.0000000 2.1698391 2 Cd 2.6937007 0.0000000 0.0000000 0.0000000 2.6937007 0.0000000 0.0000000 0.0000000 2.1698391 3 Ag 4.4583964 0.0000000 0.4967770 0.0000000 1.3401333 0.0000000 -0.3824420 0.0000000 0.8102186 4 Ag 4.4583964 0.0000000 -0.4967770 0.0000000 1.3401333 0.0000000 0.3824420 0.0000000 0.8102186 5 Ag 1.3401333 0.0000000 0.0000000 0.0000000 4.4583964 -0.4967770 0.0000000 0.3824420 0.8102186 6 Ag 1.3401333 0.0000000 0.0000000 0.0000000 4.4583964 0.4967770 0.0000000 -0.3824420 0.8102186 7 O -2.5777514 0.0000000 0.0000000 0.0000000 -1.6683638 0.1294402 0.0000000 0.2829555 -0.9475691 8 O -2.5777514 0.0000000 0.0000000 0.0000000 -1.6683638 -0.1294402 0.0000000 -0.2829555 -0.9475691 9 O -1.6683638 0.0000000 0.1294402 0.0000000 -2.5777514 0.0000000 0.2829555 0.0000000 -0.9475691 10 O -1.6683638 0.0000000 -0.1294402 0.0000000 -2.5777514 0.0000000 -0.2829555 0.0000000 -0.9475691 11 O -2.5777514 0.0000000 0.0000000 0.0000000 -1.6683638 0.1294402 0.0000000 0.2829555 -0.9475691 12 O -2.5777514 0.0000000 0.0000000 0.0000000 -1.6683638 -0.1294402 0.0000000 -0.2829555 -0.9475691 13 O -1.6683638 0.0000000 0.1294402 0.0000000 -2.5777514 0.0000000 0.2829555 0.0000000 -0.9475691 14 O -1.6683638 0.0000000 -0.1294402 0.0000000 -2.5777514 0.0000000 -0.2829555 0.0000000 -0.9475691 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (yyy) 0.00000002 (yyy) 0.00000002 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 4 8 16 ] Grid generation matrix: [ 0 8 8 ] [ 8 0 8 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.71, Number of G-points: 297, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/65) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 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 1.224 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 -0.000 0.000) 0.000 2.545 ( -0.000 0.000 0.000) 0.000 2.545 ( 0.000 -0.000 0.000) 0.000 2.604 ( -0.000 -0.000 -0.000) 0.000 3.330 ( 0.000 0.000 0.000) 0.000 3.330 ( -0.000 0.000 0.000) 0.000 3.497 ( 0.000 0.000 -0.000) 0.000 3.925 ( -0.000 0.000 -0.000) 0.000 4.269 ( 0.000 0.000 0.000) 0.000 4.269 ( -0.000 0.000 0.000) 0.000 5.282 ( -0.000 0.000 0.000) 0.000 5.616 ( 0.000 0.000 -0.000) 0.000 7.055 ( -0.000 0.000 0.000) 0.000 7.169 ( 0.000 0.000 0.000) 0.000 7.169 ( 0.000 0.000 -0.000) 0.000 7.892 ( 0.000 -0.000 0.000) 0.000 8.103 ( 0.000 0.000 0.000) 0.000 8.328 ( 0.000 0.000 -0.000) 0.000 10.000 ( -0.000 0.000 0.000) 0.000 10.000 ( 0.000 0.000 0.000) 0.000 10.041 ( 0.000 -0.000 0.000) 0.000 10.920 ( 0.000 0.000 0.000) 0.000 12.815 ( 0.000 -0.000 0.000) 0.000 12.824 ( 0.000 -0.000 0.000) 0.000 13.367 ( 0.000 0.000 0.000) 0.000 13.367 ( 0.000 0.000 -0.000) 0.000 14.876 ( -0.000 0.000 -0.000) 0.000 15.249 ( 0.000 0.000 0.000) 0.000 15.361 ( 0.000 -0.000 -0.000) 0.000 15.361 ( 0.000 0.000 0.000) 0.000 16.088 ( 0.000 0.000 0.000) 0.000 16.088 ( 0.000 -0.000 0.000) 0.000 16.432 ( -0.000 0.000 0.000) 0.000 16.817 ( -0.000 0.000 -0.000) 0.000 17.358 ( 0.000 0.000 0.000) 0.000 17.441 ( 0.000 -0.000 0.000) 0.000 17.441 ( -0.000 0.000 -0.000) 0.000 17.897 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 1 (2/65) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 13.898 -0.000 5.622) 14.992 0.777 ( 10.239 -0.000 15.353) 18.454 1.134 ( -0.505 0.000 -0.950) 1.075 1.685 ( 20.720 -0.000 5.471) 21.430 2.262 ( -9.287 -0.000 0.208) 9.289 2.345 ( 0.160 -0.000 2.522) 2.527 2.425 ( -5.392 0.000 -0.915) 5.469 2.861 ( 46.427 0.000 -0.254) 46.428 3.381 ( 1.114 -0.000 2.851) 3.061 3.561 ( 5.142 0.000 -2.465) 5.703 3.781 ( -2.845 0.000 -3.268) 4.333 3.895 ( 10.713 0.000 0.784) 10.742 4.116 ( -5.070 0.000 -2.416) 5.616 4.309 ( -2.361 0.000 -2.185) 3.217 4.647 ( -26.274 -0.000 0.641) 26.281 5.578 ( 2.551 0.000 -0.292) 2.567 7.225 ( -32.320 -0.000 1.164) 32.341 7.346 ( 6.486 0.000 0.804) 6.536 7.408 ( 5.756 -0.000 1.220) 5.884 7.782 ( 22.607 0.000 0.094) 22.607 7.968 ( -3.207 -0.000 0.808) 3.308 8.307 ( 7.969 0.000 -2.058) 8.230 9.656 ( -15.588 -0.000 0.638) 15.601 9.864 ( -15.307 -0.000 6.116) 16.483 10.136 ( 3.860 -0.000 0.887) 3.961 10.672 ( -9.022 -0.000 -0.137) 9.023 12.863 ( 1.858 0.000 -0.634) 1.963 13.211 ( 16.215 0.000 -0.330) 16.218 13.832 ( 16.041 0.000 0.956) 16.069 13.849 ( 19.570 0.000 0.532) 19.577 14.903 ( 1.999 -0.000 0.811) 2.157 15.163 ( -1.993 0.000 -0.877) 2.177 15.391 ( 2.018 0.000 -1.182) 2.338 15.817 ( 16.423 0.000 -0.599) 16.434 16.027 ( -2.625 -0.000 0.634) 2.701 16.254 ( -7.101 -0.000 0.414) 7.113 16.613 ( -4.032 0.000 -2.239) 4.612 16.933 ( -22.601 -0.000 0.094) 22.602 17.084 ( -7.632 0.000 -3.855) 8.551 17.293 ( 2.789 0.000 -0.739) 2.886 17.672 ( -5.562 0.000 -1.227) 5.696 18.413 ( 10.249 0.000 -7.975) 12.986 ======================= Grid point 2 (3/65) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 0.000 -0.000 0.000) 0.000 1.396 ( 0.000 -0.000 0.000) 0.000 1.707 ( -0.000 -0.000 0.000) 0.000 1.798 ( -0.000 -0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 2.051 ( 0.000 -0.000 0.000) 0.000 2.834 ( 0.000 -0.000 0.000) 0.000 3.412 ( -0.000 -0.000 0.000) 0.000 3.515 ( 0.000 -0.000 0.000) 0.000 3.610 ( 0.000 -0.000 0.000) 0.000 3.757 ( 0.000 -0.000 0.000) 0.000 3.886 ( -0.000 -0.000 0.000) 0.000 3.934 ( 0.000 0.000 -0.000) 0.000 4.274 ( 0.000 -0.000 0.000) 0.000 5.389 ( -0.000 -0.000 0.000) 0.000 5.462 ( 0.000 0.000 0.000) 0.000 5.651 ( 0.000 -0.000 0.000) 0.000 7.456 ( 0.000 -0.000 0.000) 0.000 7.552 ( 0.000 -0.000 0.000) 0.000 7.885 ( 0.000 -0.000 0.000) 0.000 8.793 ( 0.000 -0.000 0.000) 0.000 8.815 ( -0.000 -0.000 0.000) 0.000 8.940 ( -0.000 -0.000 0.000) 0.000 9.251 ( 0.000 0.000 0.000) 0.000 10.238 ( 0.000 -0.000 0.000) 0.000 10.427 ( 0.000 -0.000 0.000) 0.000 12.904 ( -0.000 -0.000 0.000) 0.000 13.889 ( -0.000 -0.000 0.000) 0.000 13.928 ( 0.000 0.000 0.000) 0.000 14.492 ( -0.000 -0.000 0.000) 0.000 15.105 ( 0.000 -0.000 0.000) 0.000 15.278 ( 0.000 -0.000 0.000) 0.000 15.700 ( -0.000 -0.000 0.000) 0.000 15.794 ( 0.000 -0.000 0.000) 0.000 16.001 ( 0.000 -0.000 0.000) 0.000 16.063 ( 0.000 -0.000 0.000) 0.000 16.287 ( 0.000 -0.000 0.000) 0.000 16.397 ( -0.000 -0.000 0.000) 0.000 16.681 ( 0.000 -0.000 0.000) 0.000 17.354 ( 0.000 -0.000 0.000) 0.000 17.588 ( 0.000 -0.000 0.000) 0.000 18.565 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 5 (4/65) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( 10.598 10.598 0.000) 14.988 0.801 ( 15.868 15.868 0.000) 22.441 1.093 ( 24.487 24.487 0.000) 34.629 1.785 ( 22.460 22.460 0.000) 31.763 1.788 ( 18.750 18.750 0.000) 26.517 2.230 ( -11.577 -11.577 0.000) 16.372 2.416 ( -5.351 -5.351 0.000) 7.568 2.500 ( -1.636 -1.636 0.000) 2.313 3.462 ( 2.209 2.209 0.000) 3.124 3.545 ( 1.919 1.919 0.000) 2.714 3.656 ( 9.705 9.705 0.000) 13.725 3.879 ( -2.010 -2.010 0.000) 2.842 4.255 ( -0.407 -0.407 0.000) 0.575 4.324 ( -8.022 -8.022 0.000) 11.345 5.069 ( -8.775 -8.775 0.000) 12.410 5.414 ( -8.441 -8.441 0.000) 11.937 7.289 ( 10.121 10.121 0.000) 14.313 7.346 ( 7.465 7.465 0.000) 10.557 7.453 ( 11.876 11.876 0.000) 16.796 7.671 ( -10.137 -10.137 0.000) 14.335 7.886 ( -10.097 -10.097 0.000) 14.280 8.265 ( -2.330 -2.330 0.000) 3.295 9.910 ( -4.484 -4.484 0.000) 6.341 9.913 ( -5.816 -5.816 0.000) 8.224 9.990 ( -0.712 -0.712 0.000) 1.006 10.765 ( -6.996 -6.996 0.000) 9.894 12.950 ( 6.119 6.119 0.000) 8.654 12.982 ( 7.011 7.011 0.000) 9.915 13.551 ( 8.161 8.161 0.000) 11.541 13.702 ( 14.992 14.992 0.000) 21.203 14.903 ( 2.017 2.017 0.000) 2.852 15.212 ( -1.499 -1.499 0.000) 2.120 15.492 ( 5.601 5.601 0.000) 7.921 15.499 ( 5.325 5.325 0.000) 7.531 16.121 ( 1.514 1.514 0.000) 2.141 16.359 ( -3.466 -3.466 0.000) 4.902 16.646 ( -6.869 -6.869 0.000) 9.715 17.090 ( -1.497 -1.497 0.000) 2.118 17.262 ( -4.404 -4.404 0.000) 6.228 17.387 ( -2.631 -2.631 0.000) 3.721 17.745 ( -6.984 -6.984 0.000) 9.878 18.358 ( -2.476 -2.476 0.000) 3.501 ======================= Grid point 6 (5/65) ======================= q-point: ( 0.00 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 14.741 5.632 6.856) 17.205 1.350 ( 17.103 27.957 1.444) 32.805 1.641 ( 0.633 39.609 -0.682) 39.620 1.796 ( -3.143 -1.032 3.373) 4.725 2.087 ( -5.575 -1.293 -2.022) 6.070 2.275 ( -8.316 3.170 -0.870) 8.942 2.494 ( 14.000 -3.423 4.574) 15.121 3.456 ( 7.513 0.449 -2.134) 7.823 3.554 ( 3.234 5.791 -1.168) 6.735 3.640 ( -2.172 0.604 -2.018) 3.026 3.718 ( 1.075 -0.901 1.737) 2.233 3.959 ( -2.293 -4.623 -0.286) 5.168 4.177 ( -19.620 4.208 0.700) 20.078 4.231 ( 5.183 1.403 -0.215) 5.374 4.439 ( 35.780 -2.500 -1.349) 35.892 5.418 ( 2.189 -18.251 -0.147) 18.382 6.375 ( -43.567 -2.127 0.848) 43.627 7.582 ( 0.350 10.461 -0.722) 10.492 7.622 ( 4.941 8.934 0.084) 10.209 7.707 ( -2.717 -15.765 1.120) 16.037 8.335 ( 23.835 4.210 0.065) 24.204 8.563 ( 19.613 -4.258 -0.421) 20.074 9.295 ( -19.896 1.823 -0.161) 19.980 9.480 ( -17.139 -2.919 3.270) 17.690 10.127 ( 2.837 -7.666 -0.501) 8.189 10.399 ( -6.770 -9.158 -0.049) 11.389 13.036 ( 1.011 12.212 -0.495) 12.264 13.617 ( 17.458 3.363 -0.445) 17.784 14.055 ( 3.260 2.287 1.359) 4.207 14.432 ( 12.532 13.086 -0.362) 18.122 15.133 ( 12.417 5.985 0.631) 13.799 15.220 ( 3.623 6.915 -0.374) 7.816 15.470 ( 3.904 2.693 -1.510) 4.977 16.027 ( -2.719 2.555 -0.404) 3.753 16.113 ( -2.139 -0.391 0.249) 2.189 16.128 ( 8.297 1.918 1.331) 8.620 16.289 ( -16.434 -5.788 -0.303) 17.426 16.621 ( -14.170 6.269 -0.831) 15.517 16.806 ( -12.640 -1.894 -0.819) 12.807 17.277 ( 0.589 -7.197 -1.476) 7.370 17.497 ( -1.782 -9.068 0.623) 9.262 18.406 ( 3.237 -13.298 -2.406) 13.896 ======================= Grid point 7 (6/65) ======================= q-point: ( 0.00 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -9.890 7.104 -8.802) 15.026 1.399 ( -14.115 22.625 -3.361) 26.878 1.618 ( -0.787 40.964 1.379) 40.995 1.896 ( 9.816 0.157 -5.208) 11.114 2.032 ( 2.188 -1.089 2.735) 3.667 2.265 ( 9.060 2.705 0.217) 9.458 2.599 ( -10.974 -4.163 -4.647) 12.623 3.386 ( -6.862 -0.535 3.811) 7.868 3.519 ( -4.365 1.667 2.921) 5.510 3.611 ( 2.925 4.301 -0.506) 5.226 3.758 ( -3.153 -0.893 -1.839) 3.757 3.937 ( 3.279 -0.686 1.903) 3.853 4.192 ( 16.205 2.494 -0.551) 16.405 4.234 ( -3.655 0.914 -0.631) 3.820 4.400 ( -37.058 -2.001 2.108) 37.172 5.414 ( -2.436 -18.365 0.219) 18.527 6.397 ( 43.781 -2.334 -1.009) 43.855 7.574 ( 0.620 9.826 -0.026) 9.846 7.610 ( -4.478 3.052 0.964) 5.505 7.741 ( 2.363 -9.670 -1.712) 10.101 8.336 ( -23.453 4.449 -0.061) 23.872 8.556 ( -19.773 -3.315 0.185) 20.050 9.298 ( 20.127 0.900 -0.347) 20.150 9.545 ( 18.582 -3.264 -2.113) 18.985 10.132 ( -1.312 -8.301 -1.325) 8.508 10.391 ( 6.111 -8.750 0.837) 10.706 13.022 ( -1.555 12.077 0.679) 12.196 13.605 ( -17.518 3.102 0.600) 17.801 14.095 ( -1.873 3.123 -2.135) 4.221 14.420 ( -13.342 11.459 0.755) 17.604 15.153 ( -13.186 5.239 -1.183) 14.238 15.209 ( -4.231 6.899 0.530) 8.111 15.426 ( -2.603 3.693 2.362) 5.098 16.017 ( -0.983 0.684 0.426) 1.271 16.119 ( 2.968 -0.271 -0.217) 2.989 16.164 ( -6.411 4.653 -1.909) 8.149 16.280 ( 15.211 -6.078 0.412) 16.385 16.596 ( 14.251 6.570 1.484) 15.763 16.783 ( 11.543 -1.739 1.144) 11.730 17.255 ( -0.444 -7.620 0.221) 7.636 17.494 ( 0.670 -7.621 1.034) 7.720 18.352 ( -6.055 -13.079 2.184) 14.577 ======================= Grid point 8 (7/65) ======================= q-point: ( 0.00 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( -7.604 7.604 -13.998) 17.652 0.851 ( -14.792 14.792 -4.292) 21.355 1.221 ( -19.832 19.832 -11.912) 30.472 1.759 ( -19.960 19.960 2.024) 28.300 1.777 ( -22.360 22.360 0.821) 31.633 2.280 ( 10.025 -10.025 -3.702) 14.652 2.416 ( 6.094 -6.094 -0.698) 8.646 2.507 ( 0.764 -0.764 -0.114) 1.086 3.465 ( -2.103 2.103 -0.613) 3.037 3.494 ( -2.818 2.818 4.096) 5.715 3.691 ( -7.988 7.988 -2.664) 11.606 3.863 ( 2.434 -2.434 1.619) 3.803 4.233 ( 0.293 -0.293 1.996) 2.038 4.256 ( 5.057 -5.057 4.777) 8.601 5.084 ( 8.751 -8.751 -1.349) 12.449 5.402 ( 8.458 -8.458 1.099) 12.012 7.299 ( -9.167 9.167 -1.194) 13.019 7.354 ( -7.625 7.625 -0.654) 10.803 7.465 ( -11.673 11.673 -0.825) 16.529 7.730 ( 11.093 -11.093 -4.058) 16.205 7.883 ( 10.024 -10.024 0.274) 14.179 8.224 ( 1.619 -1.619 3.673) 4.328 9.914 ( 5.183 -5.183 -0.489) 7.347 9.987 ( 1.209 -1.209 0.221) 1.725 10.075 ( 11.009 -11.009 -12.308) 19.847 10.768 ( 7.226 -7.226 -0.259) 10.223 12.944 ( -6.092 6.092 0.531) 8.632 12.970 ( -6.945 6.945 1.039) 9.877 13.563 ( -8.423 8.423 -1.086) 11.962 13.704 ( -14.809 14.809 -0.110) 20.944 14.915 ( -1.840 1.840 -1.090) 2.821 15.200 ( 1.422 -1.422 1.061) 2.273 15.479 ( -5.580 5.580 1.152) 7.975 15.489 ( -5.341 5.341 0.883) 7.605 16.134 ( -1.714 1.714 -1.193) 2.702 16.371 ( 3.536 -3.536 -1.119) 5.125 16.625 ( 6.527 -6.527 2.082) 9.463 16.948 ( -3.403 3.403 11.660) 12.614 17.273 ( 4.816 -4.816 -0.696) 6.846 17.383 ( 2.904 -2.904 0.303) 4.118 17.747 ( 6.319 -6.319 -0.191) 8.938 18.120 ( -7.390 7.390 14.745) 18.073 ======================= Grid point 9 (8/65) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 103 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 12.543 12.543 0.000) 17.738 1.391 ( 12.240 12.240 0.000) 17.310 1.865 ( -4.147 -4.147 0.000) 5.865 1.994 ( 17.146 17.146 0.000) 24.248 2.180 ( -4.594 -4.594 0.000) 6.496 2.456 ( -0.052 -0.052 0.000) 0.074 2.765 ( 24.639 24.639 0.000) 34.845 2.803 ( 22.381 22.381 0.000) 31.652 3.629 ( 1.778 1.778 0.000) 2.514 3.633 ( 6.591 6.591 0.000) 9.321 3.766 ( -3.312 -3.312 0.000) 4.684 3.932 ( -8.963 -8.963 0.000) 12.675 3.961 ( 5.057 5.057 0.000) 7.152 4.274 ( 1.502 1.502 0.000) 2.125 4.655 ( -9.476 -9.476 0.000) 13.402 4.987 ( -11.019 -11.019 0.000) 15.584 7.047 ( -18.378 -18.378 0.000) 25.991 7.262 ( -18.263 -18.263 0.000) 25.827 7.746 ( 10.324 10.324 0.000) 14.600 7.821 ( 14.048 14.048 0.000) 19.867 8.064 ( 15.392 15.392 0.000) 21.767 8.202 ( 0.080 0.080 0.000) 0.113 9.583 ( -9.182 -9.182 0.000) 12.986 9.651 ( -7.464 -7.464 0.000) 10.556 9.916 ( -2.991 -2.991 0.000) 4.230 10.363 ( -11.486 -11.486 0.000) 16.244 13.300 ( 9.872 9.872 0.000) 13.960 13.360 ( 10.134 10.134 0.000) 14.331 13.967 ( 9.775 9.775 0.000) 13.824 14.501 ( 19.063 19.063 0.000) 26.959 15.093 ( 7.323 7.323 0.000) 10.356 15.139 ( -0.010 -0.010 0.000) 0.014 15.726 ( 4.783 4.783 0.000) 6.764 15.800 ( 8.312 8.312 0.000) 11.755 16.144 ( -5.053 -5.053 0.000) 7.146 16.220 ( 1.991 1.991 0.000) 2.816 16.328 ( -7.178 -7.178 0.000) 10.152 16.975 ( -3.573 -3.573 0.000) 5.052 17.004 ( -7.348 -7.348 0.000) 10.391 17.201 ( -6.411 -6.411 0.000) 9.066 17.344 ( -11.088 -11.088 0.000) 15.681 18.156 ( -7.552 -7.552 0.000) 10.681 ======================= Grid point 10 (9/65) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 10.540 5.514 -0.968) 11.934 1.751 ( 0.636 2.145 0.979) 2.443 2.039 ( 3.174 5.078 0.607) 6.019 2.052 ( 8.116 5.291 1.250) 9.769 2.172 ( -11.056 9.145 -2.211) 14.517 2.517 ( -0.604 3.999 -0.454) 4.070 2.729 ( 0.873 37.267 0.762) 37.285 3.497 ( -3.300 3.664 -0.932) 5.018 3.585 ( -5.024 1.242 2.590) 5.787 3.714 ( 4.035 -0.918 -1.526) 4.410 3.731 ( 2.726 8.470 -0.568) 8.916 3.907 ( 1.720 -1.684 -1.683) 2.937 4.044 ( -2.264 5.601 2.535) 6.551 4.283 ( -0.771 1.893 -0.484) 2.101 4.969 ( -0.331 -24.457 0.009) 24.459 5.326 ( -25.565 -2.261 -0.314) 25.667 5.371 ( 25.702 -3.235 0.393) 25.908 7.093 ( 0.026 -34.348 0.030) 34.348 7.852 ( -0.755 15.603 -1.557) 15.698 8.022 ( 0.439 17.860 1.792) 17.955 8.834 ( 5.370 -5.300 -3.686) 8.397 8.872 ( -1.133 2.658 -0.895) 3.025 8.949 ( -0.833 6.755 0.287) 6.813 9.116 ( -1.166 -3.727 5.360) 6.632 9.923 ( 0.563 -14.967 -3.160) 15.307 10.062 ( -0.150 -13.741 1.803) 13.859 13.375 ( -0.715 18.404 -0.018) 18.418 14.010 ( -11.169 4.667 0.382) 12.111 14.056 ( 12.740 4.769 -0.401) 13.609 14.700 ( -1.687 -0.594 -0.010) 1.788 15.407 ( -0.299 12.923 -0.008) 12.926 15.591 ( 0.192 15.404 -0.039) 15.405 15.805 ( -17.712 3.855 0.886) 18.148 15.862 ( 17.113 3.443 -1.071) 17.489 16.025 ( -1.873 0.294 0.237) 1.911 16.196 ( -2.930 5.229 0.370) 6.006 16.340 ( 9.826 3.827 -0.799) 10.575 16.490 ( -3.945 4.757 0.816) 6.233 16.582 ( -1.095 -3.403 -0.127) 3.577 17.037 ( -1.274 -13.462 -1.645) 13.622 17.233 ( 1.098 -13.477 1.641) 13.621 18.013 ( -2.383 -23.885 -0.372) 24.006 ======================= Grid point 11 (10/65) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( -8.609 8.609 -10.521) 16.091 1.491 ( -11.906 11.906 -3.459) 17.189 2.007 ( -10.260 10.260 -1.366) 14.574 2.071 ( 8.206 -8.206 -7.833) 14.001 2.147 ( 1.771 -1.771 0.758) 2.617 2.525 ( -0.335 0.335 -1.355) 1.435 2.784 ( -23.394 23.394 -0.649) 33.090 2.787 ( -21.304 21.304 0.608) 30.135 3.502 ( -2.318 2.318 4.924) 5.915 3.556 ( -4.807 4.807 3.294) 7.554 3.761 ( -1.473 1.473 -1.543) 2.593 3.934 ( -3.312 3.312 0.764) 4.745 3.991 ( 5.005 -5.005 -1.401) 7.216 4.199 ( -1.317 1.317 3.334) 3.820 4.710 ( 9.692 -9.692 -2.322) 13.902 4.943 ( 10.755 -10.755 1.955) 15.335 7.099 ( 18.387 -18.387 -1.916) 26.074 7.241 ( 18.174 -18.174 0.952) 25.720 7.769 ( -8.143 8.143 -1.132) 11.572 7.822 ( -11.502 11.502 -0.247) 16.269 8.085 ( -14.570 14.570 -0.673) 20.616 8.205 ( -5.285 5.285 0.504) 7.491 9.563 ( 10.530 -10.530 -0.735) 14.909 9.811 ( 5.871 -5.871 3.981) 9.208 9.896 ( 8.439 -8.439 -8.184) 14.471 10.356 ( 10.793 -10.793 1.019) 15.298 13.283 ( -10.086 10.086 0.608) 14.276 13.318 ( -10.314 10.314 1.499) 14.663 14.053 ( -10.314 10.314 -3.713) 15.051 14.436 ( -16.549 16.549 2.995) 23.594 15.100 ( -6.455 6.455 -0.299) 9.134 15.129 ( -1.474 1.474 0.351) 2.114 15.706 ( -5.531 5.531 0.723) 7.855 15.746 ( -7.868 7.868 1.821) 11.275 16.174 ( 4.799 -4.799 -1.175) 6.888 16.292 ( 6.398 -6.398 1.382) 9.153 16.317 ( -2.575 2.575 -3.973) 5.390 16.819 ( -0.075 0.075 6.182) 6.183 17.007 ( 7.686 -7.686 -0.172) 10.871 17.109 ( 8.509 -8.509 2.383) 12.267 17.495 ( 7.764 -7.764 -5.005) 12.066 17.975 ( 4.405 -4.405 6.018) 8.661 ======================= Grid point 13 (11/65) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( 10.266 10.266 0.000) 14.519 1.791 ( 2.237 2.237 0.000) 3.163 1.906 ( 8.818 8.818 0.000) 12.470 2.110 ( 1.782 1.782 0.000) 2.520 2.442 ( 2.556 2.556 0.000) 3.614 2.468 ( -0.563 -0.563 0.000) 0.797 3.420 ( 5.154 5.154 0.000) 7.288 3.509 ( 7.758 7.758 0.000) 10.971 3.599 ( -4.115 -4.115 0.000) 5.819 3.679 ( 0.384 0.384 0.000) 0.542 3.707 ( 1.835 1.835 0.000) 2.596 4.266 ( 23.276 23.276 0.000) 32.917 4.316 ( 2.424 2.424 0.000) 3.428 4.359 ( -3.864 -3.864 0.000) 5.464 4.373 ( 14.547 14.547 0.000) 20.572 4.509 ( -11.314 -11.314 0.000) 16.000 6.172 ( -22.094 -22.094 0.000) 31.246 6.368 ( -23.175 -23.175 0.000) 32.774 8.211 ( 11.200 11.200 0.000) 15.839 8.304 ( 4.807 4.807 0.000) 6.799 8.416 ( 13.037 13.037 0.000) 18.437 8.650 ( 9.532 9.532 0.000) 13.480 9.213 ( -5.749 -5.749 0.000) 8.130 9.309 ( -7.811 -7.811 0.000) 11.046 9.723 ( -6.257 -6.257 0.000) 8.849 9.824 ( -13.518 -13.518 0.000) 19.118 13.739 ( 10.178 10.178 0.000) 14.394 13.804 ( 10.594 10.594 0.000) 14.982 14.225 ( 1.406 1.406 0.000) 1.988 14.663 ( -7.310 -7.310 0.000) 10.338 15.551 ( 13.818 13.818 0.000) 19.542 15.712 ( 19.748 19.748 0.000) 27.928 15.878 ( 2.387 2.387 0.000) 3.376 15.940 ( -3.390 -3.390 0.000) 4.795 16.104 ( -2.884 -2.884 0.000) 4.078 16.159 ( 9.622 9.622 0.000) 13.607 16.331 ( 2.645 2.645 0.000) 3.741 16.686 ( -6.946 -6.946 0.000) 9.824 16.822 ( -11.519 -11.519 0.000) 16.290 16.824 ( -3.186 -3.186 0.000) 4.506 16.903 ( -8.176 -8.176 0.000) 11.563 17.683 ( -14.923 -14.923 0.000) 21.104 ======================= Grid point 14 (12/65) ======================= q-point: ( 0.00 -0.75 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( -3.395 3.395 -4.940) 6.889 1.820 ( 3.585 -3.585 0.674) 5.114 2.043 ( -8.076 8.076 -4.296) 12.203 2.232 ( -1.380 1.380 -3.106) 3.668 2.267 ( -3.670 3.670 4.191) 6.670 2.338 ( 2.996 -2.996 3.093) 5.246 3.330 ( -6.063 6.063 0.935) 8.625 3.378 ( -7.188 7.188 2.780) 10.538 3.706 ( -0.521 0.521 -1.893) 2.031 3.721 ( -0.387 0.387 -0.821) 0.987 3.893 ( 0.564 -0.564 -5.080) 5.142 4.137 ( -0.349 0.349 5.162) 5.185 4.259 ( -19.284 19.284 -0.437) 27.275 4.301 ( -16.110 16.110 1.408) 22.827 4.441 ( 2.695 -2.695 -1.528) 4.106 4.497 ( 5.246 -5.246 0.943) 7.479 6.249 ( 22.826 -22.826 -1.782) 32.330 6.321 ( 23.148 -23.148 1.393) 32.766 8.104 ( -7.889 7.889 -2.347) 11.401 8.271 ( -11.314 11.314 4.133) 16.526 8.635 ( -7.870 7.870 -2.050) 11.317 8.667 ( -12.399 12.399 -2.874) 17.769 9.182 ( 5.507 -5.507 0.089) 7.789 9.302 ( 11.289 -11.289 6.520) 17.245 9.673 ( 9.986 -9.986 -6.699) 15.631 9.877 ( 10.324 -10.324 2.305) 14.781 13.733 ( -10.836 10.836 -0.054) 15.324 13.753 ( -11.010 11.010 0.868) 15.595 14.369 ( 0.843 -0.843 -3.776) 3.959 14.536 ( 4.307 -4.307 3.499) 7.024 15.558 ( -14.317 14.317 -0.578) 20.256 15.611 ( -16.226 16.226 1.825) 23.019 15.929 ( -4.639 4.639 -1.573) 6.746 15.997 ( -2.124 2.124 0.018) 3.003 16.041 ( -2.446 2.446 1.071) 3.621 16.069 ( 2.453 -2.453 0.947) 3.596 16.506 ( 0.558 -0.558 -3.388) 3.479 16.624 ( 5.881 -5.881 1.961) 8.545 16.729 ( 4.678 -4.678 -0.050) 6.616 16.772 ( 0.996 -0.996 1.450) 2.022 17.219 ( 11.539 -11.539 -6.023) 17.395 17.469 ( 13.014 -13.014 5.291) 19.150 ======================= Grid point 17 (13/65) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( -4.817 -4.817 0.000) 6.812 1.723 ( 4.817 4.817 0.000) 6.812 2.303 ( -7.551 -7.551 0.000) 10.678 2.303 ( 7.551 7.551 0.000) 10.678 2.303 ( -6.111 -6.111 0.000) 8.642 2.303 ( 6.111 6.111 0.000) 8.642 3.488 ( -0.888 -0.888 0.000) 1.256 3.488 ( 0.888 0.888 0.000) 1.256 3.653 ( -1.647 -1.647 0.000) 2.329 3.653 ( 1.647 1.647 0.000) 2.329 4.040 ( -10.556 -10.556 0.000) 14.929 4.040 ( 10.556 10.556 0.000) 14.929 4.305 ( -0.467 -0.467 0.000) 0.661 4.305 ( 0.467 0.467 0.000) 0.661 5.226 ( -22.007 -22.007 0.000) 31.123 5.226 ( 22.007 22.007 0.000) 31.123 5.333 ( -25.322 -25.322 0.000) 35.811 5.333 ( 25.322 25.322 0.000) 35.811 8.585 ( -7.587 -7.587 0.000) 10.730 8.585 ( 7.587 7.587 0.000) 10.730 8.631 ( -6.347 -6.347 0.000) 8.976 8.631 ( 6.347 6.347 0.000) 8.976 9.281 ( -9.932 -9.932 0.000) 14.045 9.281 ( 9.932 9.932 0.000) 14.045 9.386 ( -9.148 -9.148 0.000) 12.937 9.386 ( 9.148 9.148 0.000) 12.937 14.105 ( -6.384 -6.384 0.000) 9.029 14.105 ( 6.384 6.384 0.000) 9.029 14.258 ( -10.671 -10.671 0.000) 15.091 14.258 ( 10.671 10.671 0.000) 15.091 15.876 ( -0.426 -0.426 0.000) 0.602 15.876 ( 0.426 0.426 0.000) 0.602 16.062 ( -0.539 -0.539 0.000) 0.762 16.062 ( 0.539 0.539 0.000) 0.762 16.232 ( -14.626 -14.626 0.000) 20.684 16.232 ( 14.626 14.626 0.000) 20.684 16.465 ( -3.217 -3.217 0.000) 4.549 16.465 ( 3.217 3.217 0.000) 4.549 16.729 ( -1.456 -1.456 0.000) 2.059 16.729 ( 1.456 1.456 0.000) 2.059 16.912 ( -19.847 -19.847 0.000) 28.068 16.912 ( 19.847 19.847 0.000) 28.068 ======================= Grid point 35 (14/65) ======================= q-point: ( 0.06 -0.06 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.083 ( -12.018 -0.000 -0.000) 12.018 0.264 ( -13.208 -0.000 -0.000) 13.208 0.948 ( -39.290 -0.000 -0.000) 39.290 1.194 ( 2.590 0.000 0.000) 2.590 1.842 ( -40.914 -0.000 -0.000) 40.914 2.455 ( 10.293 0.000 0.000) 10.293 2.473 ( 6.255 0.000 0.000) 6.255 2.521 ( 2.339 0.000 0.000) 2.339 3.331 ( -0.208 -0.000 -0.000) 0.208 3.524 ( -2.323 -0.000 -0.000) 2.323 3.588 ( -12.916 -0.000 -0.000) 12.916 3.899 ( 2.441 0.000 0.000) 2.441 4.234 ( 3.193 0.000 0.000) 3.193 4.455 ( 4.906 0.000 0.000) 4.906 5.124 ( 16.548 0.000 0.000) 16.548 5.561 ( 1.516 0.000 0.000) 1.516 7.171 ( -9.955 -0.000 -0.000) 9.955 7.216 ( -4.254 -0.000 -0.000) 4.254 7.358 ( -16.109 -0.000 -0.000) 16.109 7.746 ( 15.865 0.000 0.000) 15.865 8.030 ( 4.335 0.000 0.000) 4.335 8.301 ( 1.640 0.000 0.000) 1.640 9.908 ( 8.551 0.000 0.000) 8.551 9.975 ( 6.121 0.000 0.000) 6.121 10.047 ( -3.289 -0.000 -0.000) 3.289 10.845 ( 6.592 0.000 0.000) 6.592 12.835 ( -1.353 -0.000 -0.000) 1.353 12.929 ( -9.951 -0.000 -0.000) 9.951 13.497 ( -11.918 -0.000 -0.000) 11.918 13.500 ( -12.015 -0.000 -0.000) 12.015 14.878 ( -0.171 -0.000 -0.000) 0.171 15.223 ( 2.193 0.000 0.000) 2.193 15.372 ( -1.029 -0.000 -0.000) 1.029 15.502 ( -12.396 -0.000 -0.000) 12.396 16.068 ( 1.762 0.000 0.000) 1.762 16.379 ( 4.767 0.000 0.000) 4.767 16.743 ( 5.211 0.000 0.000) 5.211 17.191 ( -5.975 -0.000 -0.000) 5.975 17.306 ( 5.139 0.000 0.000) 5.139 17.309 ( 12.331 0.000 0.000) 12.331 17.825 ( 6.168 0.000 0.000) 6.168 18.442 ( -3.272 -0.000 -0.000) 3.272 ======================= Grid point 36 (15/65) ======================= q-point: ( 0.06 0.19 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.293 ( 2.313 -0.000 12.095) 12.314 0.602 ( 7.737 -0.000 18.429) 19.988 1.078 ( 32.138 -0.000 12.856) 34.614 1.186 ( -2.711 0.000 -0.817) 2.831 1.809 ( 43.958 0.000 -2.249) 44.015 2.458 ( -4.745 0.000 -1.161) 4.885 2.493 ( -1.631 0.000 -2.302) 2.821 2.495 ( -10.751 -0.000 3.656) 11.356 3.375 ( -0.236 -0.000 3.822) 3.829 3.471 ( 3.489 0.000 -3.985) 5.297 3.616 ( 11.725 -0.000 2.248) 11.938 3.890 ( -2.901 0.000 -1.203) 3.141 4.208 ( -3.270 0.000 -2.321) 4.010 4.339 ( 1.468 0.000 -6.864) 7.019 5.136 ( -16.868 -0.000 1.028) 16.899 5.552 ( -1.182 0.000 -0.777) 1.414 7.188 ( 8.354 -0.000 1.488) 8.486 7.235 ( 5.415 -0.000 1.503) 5.620 7.360 ( 16.105 0.000 0.152) 16.105 7.812 ( -20.189 -0.000 3.322) 20.460 8.041 ( -3.678 -0.000 0.667) 3.738 8.252 ( -0.840 0.000 -4.329) 4.410 9.916 ( -8.595 -0.000 0.751) 8.628 10.048 ( 2.946 0.000 0.135) 2.949 10.243 ( -23.172 -0.000 17.277) 28.904 10.851 ( -6.927 -0.000 0.527) 6.947 12.828 ( 1.257 0.000 -0.579) 1.384 12.924 ( 9.990 0.000 -0.400) 9.998 13.503 ( 11.960 0.000 0.503) 11.971 13.507 ( 12.221 0.000 0.595) 12.235 14.892 ( -0.002 -0.000 1.251) 1.251 15.211 ( -2.133 0.000 -1.136) 2.417 15.359 ( 1.053 0.000 -1.131) 1.545 15.493 ( 12.490 0.000 -0.868) 12.520 16.077 ( -1.785 -0.000 0.691) 1.914 16.389 ( -4.894 -0.000 0.886) 4.973 16.705 ( -3.802 0.000 -4.590) 5.960 16.949 ( 19.938 0.000 -16.100) 25.626 17.309 ( -12.310 -0.000 0.029) 12.311 17.349 ( -4.592 -0.000 2.021) 5.017 17.808 ( -5.583 0.000 -2.268) 6.026 18.048 ( 26.929 0.000 -16.944) 31.816 ======================= Grid point 37 (16/65) ======================= q-point: ( 0.06 0.44 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 0.590 -0.000 1.892) 1.982 1.271 ( 7.619 -0.000 11.393) 13.706 1.301 ( 20.120 0.000 -0.257) 20.121 1.899 ( -11.671 -0.000 4.031) 12.347 2.056 ( -1.302 0.000 -2.924) 3.201 2.224 ( -13.824 -0.000 -0.138) 13.825 2.654 ( 13.893 -0.000 5.163) 14.822 3.404 ( 7.274 0.000 -4.721) 8.672 3.484 ( 1.759 -0.000 3.183) 3.637 3.568 ( -1.141 0.000 -3.732) 3.902 3.768 ( 3.053 -0.000 1.812) 3.550 3.940 ( -4.065 0.000 -3.989) 5.695 4.152 ( -19.482 -0.000 1.198) 19.519 4.240 ( 7.974 0.000 1.147) 8.056 4.423 ( 35.973 0.000 -2.386) 36.052 5.627 ( 2.118 0.000 -0.156) 2.124 6.423 ( -43.950 -0.000 1.109) 43.964 7.463 ( 0.023 -0.000 0.332) 0.332 7.495 ( 4.580 0.000 0.008) 4.580 7.918 ( -2.700 -0.000 0.590) 2.764 8.287 ( 24.451 0.000 -0.092) 24.451 8.597 ( 19.915 0.000 -0.684) 19.927 9.282 ( -20.846 -0.000 0.662) 20.857 9.586 ( -19.727 -0.000 2.699) 19.910 10.221 ( 1.440 -0.000 1.384) 1.998 10.490 ( -5.850 0.000 -0.933) 5.924 12.886 ( 1.587 0.000 -0.570) 1.686 13.569 ( 17.484 0.000 -0.423) 17.489 14.069 ( 0.555 -0.000 1.274) 1.389 14.280 ( 17.571 0.000 0.532) 17.579 15.064 ( 9.041 0.000 1.125) 9.111 15.138 ( 4.487 0.000 -0.208) 4.492 15.413 ( 4.882 0.000 -2.728) 5.593 15.989 ( -2.400 -0.000 0.819) 2.536 16.101 ( 2.290 0.000 -0.298) 2.309 16.148 ( 5.237 0.000 0.529) 5.263 16.387 ( -28.168 -0.000 0.305) 28.170 16.484 ( -4.411 0.000 -2.094) 4.883 16.803 ( -10.810 -0.000 -1.206) 10.877 17.338 ( 1.760 0.000 -0.063) 1.761 17.581 ( 0.160 0.000 -1.782) 1.789 18.495 ( 6.711 0.000 -2.263) 7.082 ======================= Grid point 38 (17/65) ======================= q-point: ( 0.06 -0.31 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( -4.049 0.000 -1.348) 4.268 1.048 ( -15.179 0.000 -8.224) 17.264 1.306 ( -18.946 -0.000 0.171) 18.947 1.824 ( 3.759 0.000 -2.474) 4.500 2.112 ( 4.988 -0.000 2.147) 5.431 2.227 ( 14.295 0.000 0.067) 14.295 2.549 ( -15.932 0.000 -4.050) 16.439 3.431 ( -3.695 0.000 -1.612) 4.031 3.500 ( -8.496 -0.000 3.691) 9.263 3.633 ( 1.850 -0.000 2.068) 2.775 3.728 ( -1.171 0.000 -1.717) 2.078 4.009 ( 4.535 -0.000 2.238) 5.057 4.129 ( 20.340 0.000 -0.874) 20.359 4.220 ( -6.175 -0.000 -0.588) 6.203 4.467 ( -35.486 -0.000 1.514) 35.519 5.630 ( -1.950 -0.000 0.105) 1.953 6.399 ( 43.736 0.000 -0.963) 43.747 7.460 ( -2.222 -0.000 0.089) 2.224 7.490 ( -3.199 -0.000 -0.444) 3.230 7.909 ( 2.180 0.000 -0.266) 2.197 8.289 ( -24.705 -0.000 0.067) 24.705 8.615 ( -19.674 -0.000 0.783) 19.690 9.269 ( 20.609 0.000 -0.476) 20.614 9.515 ( 17.874 0.000 -3.151) 18.149 10.211 ( -2.886 -0.000 0.142) 2.889 10.502 ( 6.351 0.000 0.248) 6.355 12.897 ( -1.139 -0.000 0.404) 1.209 13.578 ( -17.562 -0.000 0.327) 17.565 14.044 ( -1.111 0.000 -0.908) 1.435 14.269 ( -17.913 -0.000 -0.388) 17.917 15.043 ( -10.340 -0.000 -0.692) 10.363 15.144 ( -1.590 -0.000 0.271) 1.613 15.464 ( -6.310 -0.000 1.744) 6.547 15.972 ( 2.702 0.000 -0.651) 2.779 16.109 ( -1.522 -0.000 0.459) 1.590 16.135 ( -4.873 -0.000 -0.613) 4.911 16.381 ( 28.236 0.000 -0.206) 28.237 16.524 ( 4.874 -0.000 1.411) 5.074 16.828 ( 12.187 0.000 0.902) 12.220 17.356 ( -1.656 -0.000 1.302) 2.106 17.597 ( 1.766 0.000 -0.132) 1.771 18.554 ( -3.595 -0.000 2.690) 4.490 ======================= Grid point 40 (18/65) ======================= q-point: ( 0.06 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 12.020 7.933 10.888) 18.055 1.043 ( 9.885 25.076 4.207) 27.280 1.691 ( -3.591 46.283 -0.908) 46.431 1.721 ( 17.038 5.506 5.081) 18.612 2.140 ( 0.270 -10.373 3.650) 11.000 2.263 ( -5.874 -3.863 -0.588) 7.055 2.460 ( -2.901 1.579 1.278) 3.541 2.838 ( 47.529 -1.974 -0.102) 47.570 3.481 ( 1.266 6.757 0.280) 6.880 3.575 ( 4.683 1.277 -2.160) 5.313 3.773 ( -4.396 -0.665 -3.011) 5.370 3.900 ( 9.377 0.769 0.484) 9.421 4.093 ( -6.591 -3.438 -1.493) 7.582 4.258 ( 0.579 -2.625 -1.520) 3.089 4.680 ( -24.938 2.594 0.772) 25.084 5.364 ( 2.244 -18.077 -0.452) 18.221 7.197 ( -32.513 -2.644 1.041) 32.637 7.487 ( 6.429 11.001 0.414) 12.749 7.527 ( 6.707 10.627 0.785) 12.591 7.769 ( -3.099 -17.514 0.962) 17.812 7.849 ( 21.191 6.235 0.552) 22.096 8.260 ( 7.272 -3.801 -1.612) 8.362 9.670 ( -15.152 0.035 0.038) 15.152 9.806 ( -13.556 -4.148 5.370) 15.160 10.054 ( 3.752 -7.384 0.527) 8.299 10.580 ( -9.577 -8.100 -0.161) 12.544 13.002 ( 2.050 11.878 -0.788) 12.080 13.252 ( 16.191 3.350 -0.610) 16.545 13.824 ( 14.556 4.359 1.536) 15.272 14.086 ( 19.365 16.425 -0.254) 25.393 14.962 ( 3.291 4.988 0.599) 6.006 15.176 ( 0.151 -0.797 -0.736) 1.095 15.465 ( -0.969 8.845 -1.113) 8.968 15.798 ( 16.128 -1.605 -0.894) 16.232 16.124 ( -1.986 6.929 1.339) 7.331 16.235 ( -7.669 -1.764 0.603) 7.892 16.496 ( -6.059 -8.724 -1.307) 10.702 16.949 ( -9.436 0.129 -3.324) 10.005 17.081 ( -11.983 -0.941 -1.410) 12.103 17.276 ( -2.664 -1.991 -0.502) 3.363 17.585 ( -6.872 -7.568 0.066) 10.223 18.292 ( 7.324 -9.839 -6.607) 13.932 ======================= Grid point 41 (19/65) ======================= q-point: ( 0.06 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 0.000 1.971 0.000) 1.971 1.517 ( 0.000 52.160 0.000) 52.160 1.730 ( 0.000 2.604 0.000) 2.604 1.904 ( -0.000 6.880 0.000) 6.880 1.913 ( 0.000 10.309 -0.000) 10.309 2.050 ( 0.000 0.167 0.000) 0.167 2.747 ( 0.000 -7.090 0.000) 7.090 3.424 ( -0.000 1.447 0.000) 1.447 3.568 ( 0.000 4.278 0.000) 4.278 3.622 ( 0.000 1.182 0.000) 1.182 3.729 ( 0.000 -2.089 0.000) 2.089 3.908 ( -0.000 1.000 0.000) 1.000 3.974 ( 0.000 3.607 0.000) 3.607 4.262 ( 0.000 -0.551 0.000) 0.551 5.368 ( -0.000 -1.805 0.000) 1.805 5.437 ( 0.000 -2.229 0.000) 2.229 5.442 ( -0.000 -18.097 0.000) 18.097 7.563 ( 0.000 9.613 0.000) 9.613 7.675 ( -0.000 -19.435 0.000) 19.435 7.699 ( 0.000 12.775 0.000) 12.775 8.826 ( 0.000 1.031 0.000) 1.031 8.833 ( 0.000 3.742 0.000) 3.742 8.898 ( -0.000 -3.718 0.000) 3.718 9.233 ( 0.000 -1.715 0.000) 1.715 10.147 ( 0.000 -8.529 0.000) 8.529 10.325 ( 0.000 -8.976 0.000) 8.976 13.040 ( -0.000 12.094 0.000) 12.094 13.925 ( -0.000 3.314 0.000) 3.314 13.963 ( 0.000 3.158 0.000) 3.158 14.588 ( -0.000 7.739 0.000) 7.739 15.260 ( -0.000 13.417 0.000) 13.417 15.283 ( 0.000 1.121 0.000) 1.121 15.735 ( -0.000 3.146 0.000) 3.146 15.805 ( 0.000 1.100 0.000) 1.100 16.024 ( 0.000 0.626 0.000) 0.626 16.091 ( 0.000 3.833 0.000) 3.833 16.292 ( 0.000 0.687 0.000) 0.687 16.417 ( 0.000 2.204 0.000) 2.204 16.650 ( 0.000 -2.702 0.000) 2.702 17.261 ( 0.000 -8.467 0.000) 8.467 17.494 ( 0.000 -8.504 0.000) 8.504 18.416 ( 0.000 -13.755 0.000) 13.755 ======================= Grid point 44 (20/65) ======================= q-point: ( 0.06 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 8.391 14.951 -0.000) 17.145 0.999 ( 28.238 11.429 0.000) 30.463 1.660 ( 11.263 16.186 -0.000) 19.719 1.704 ( 41.237 -2.342 0.000) 41.304 2.101 ( -11.738 4.512 -0.000) 12.575 2.270 ( -3.420 -7.731 0.000) 8.454 2.444 ( 0.711 -4.131 0.000) 4.192 2.839 ( -2.082 48.288 -0.000) 48.333 3.477 ( 8.610 1.327 0.000) 8.712 3.599 ( 1.025 3.064 -0.000) 3.231 3.810 ( -1.088 -4.489 0.000) 4.619 3.893 ( 1.273 11.224 -0.000) 11.296 4.111 ( -4.731 -7.577 0.000) 8.932 4.276 ( -2.929 -0.228 -0.000) 2.938 4.671 ( 2.428 -24.753 0.000) 24.871 5.369 ( -17.880 1.973 -0.000) 17.989 7.184 ( -2.522 -32.649 0.000) 32.746 7.480 ( 11.555 6.184 0.000) 13.106 7.520 ( 11.317 8.885 0.000) 14.388 7.757 ( -18.096 -3.520 -0.000) 18.435 7.842 ( 6.020 21.739 -0.000) 22.557 8.277 ( -4.341 5.996 -0.000) 7.402 9.676 ( 1.854 -15.133 0.000) 15.247 9.732 ( -4.882 -11.173 0.000) 12.193 10.053 ( -6.773 4.130 -0.000) 7.932 10.581 ( -8.112 -9.440 0.000) 12.447 13.011 ( 11.921 1.979 0.000) 12.084 13.259 ( 3.589 16.037 -0.000) 16.434 13.807 ( 4.025 14.387 -0.000) 14.940 14.088 ( 16.986 19.563 -0.000) 25.908 14.956 ( 5.189 3.554 0.000) 6.290 15.185 ( -0.907 -0.084 -0.000) 0.911 15.478 ( 8.730 -0.912 0.000) 8.778 15.809 ( -1.429 16.147 -0.000) 16.210 16.109 ( 6.450 -2.119 0.000) 6.789 16.228 ( -2.005 -7.388 0.000) 7.655 16.510 ( -9.119 -6.489 -0.000) 11.192 16.983 ( 2.076 -13.506 0.000) 13.665 17.098 ( -2.485 -11.402 0.000) 11.670 17.287 ( -1.999 -1.422 -0.000) 2.454 17.581 ( -9.076 -6.884 -0.000) 11.392 18.379 ( -11.425 3.004 -0.000) 11.813 ======================= Grid point 45 (21/65) ======================= q-point: ( 0.06 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 12.220 8.626 5.714) 16.013 1.695 ( 14.085 8.828 2.474) 16.806 1.808 ( -2.643 3.716 2.021) 4.987 2.083 ( -2.799 1.270 -0.886) 3.199 2.315 ( 6.698 2.519 -2.541) 7.593 2.465 ( -0.221 2.395 2.367) 3.375 2.733 ( -1.636 48.236 0.377) 48.265 3.460 ( 10.415 0.374 -2.431) 10.701 3.630 ( 0.463 -0.390 -2.876) 2.939 3.680 ( 0.943 0.039 0.844) 1.266 3.747 ( -3.424 8.136 0.679) 8.853 3.845 ( 1.813 -3.737 2.211) 4.706 4.266 ( -3.712 3.163 -1.540) 5.115 4.300 ( -9.165 5.102 0.790) 10.519 4.375 ( 35.224 -3.128 -0.754) 35.370 4.947 ( 2.003 -24.100 -0.257) 24.184 6.316 ( -42.936 -3.311 0.661) 43.069 7.119 ( -2.538 -33.913 0.022) 34.008 7.866 ( 0.813 14.879 -1.971) 15.031 7.971 ( 3.621 18.721 1.718) 19.145 8.454 ( 19.631 2.438 0.111) 19.782 8.471 ( 20.875 0.630 0.729) 20.897 9.294 ( -15.450 -3.039 -1.406) 15.809 9.434 ( -17.420 -0.600 4.113) 17.909 9.899 ( 1.825 -13.272 -2.276) 13.589 10.149 ( -7.989 -13.502 0.816) 15.709 13.367 ( 1.459 17.945 -0.502) 18.012 13.700 ( 17.710 4.037 -0.607) 18.174 14.148 ( 1.940 5.745 1.722) 6.303 14.691 ( 1.919 6.607 -1.479) 7.038 15.269 ( 9.365 9.448 -0.013) 13.303 15.375 ( 21.091 9.444 -0.424) 23.112 15.675 ( -3.157 14.014 -0.528) 14.375 16.014 ( -4.037 -2.438 -0.121) 4.718 16.080 ( 9.676 -1.300 -0.424) 9.772 16.170 ( -7.328 -3.931 -0.320) 8.321 16.263 ( -0.591 6.373 2.311) 6.805 16.733 ( -14.341 1.617 -1.104) 14.474 16.770 ( -13.752 1.010 -0.004) 13.789 17.065 ( -1.888 -12.611 -2.503) 12.995 17.247 ( -3.092 -13.370 2.769) 13.999 18.039 ( -0.793 -19.710 -2.363) 19.866 ======================= Grid point 46 (22/65) ======================= q-point: ( 0.06 -0.56 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( -6.894 7.468 -8.026) 12.950 1.753 ( -14.905 12.288 -2.190) 19.441 1.874 ( 8.315 -1.556 -3.790) 9.270 2.061 ( 1.452 4.954 0.680) 5.207 2.282 ( -4.422 1.128 0.666) 4.612 2.486 ( 1.993 0.459 0.428) 2.089 2.743 ( 0.937 44.180 -0.451) 44.192 3.397 ( -10.059 1.275 2.979) 10.568 3.561 ( -3.009 3.424 3.188) 5.562 3.709 ( -2.597 0.988 -1.898) 3.365 3.767 ( 2.077 6.701 -1.179) 7.114 3.893 ( 1.970 -3.219 -1.924) 4.236 4.217 ( 2.098 1.433 2.943) 3.887 4.318 ( -2.215 3.890 -0.595) 4.515 4.357 ( -24.471 -0.721 0.645) 24.490 4.939 ( -2.624 -24.274 0.408) 24.419 6.333 ( 43.302 -3.438 -0.832) 43.446 7.119 ( 2.431 -33.893 0.008) 33.980 7.841 ( 0.089 13.828 0.328) 13.833 7.990 ( -5.045 17.852 0.008) 18.552 8.461 ( -19.538 6.198 -0.448) 20.503 8.495 ( -19.337 -0.729 -1.424) 19.403 9.280 ( 15.663 -3.281 -0.037) 16.003 9.491 ( 18.549 -0.993 -0.224) 18.577 9.877 ( -0.732 -15.450 -1.153) 15.510 10.157 ( 7.024 -12.473 0.369) 14.320 13.353 ( -1.931 18.086 0.690) 18.202 13.684 ( -17.946 3.938 0.825) 18.392 14.200 ( -0.235 6.072 -2.944) 6.752 14.646 ( -4.298 5.595 2.617) 7.525 15.269 ( -9.002 8.721 -0.006) 12.533 15.364 ( -20.339 9.278 0.556) 22.362 15.660 ( 2.959 15.149 0.753) 15.454 16.006 ( -2.791 -1.092 0.627) 3.062 16.080 ( -2.784 -2.608 -0.421) 3.839 16.159 ( 7.211 -4.397 0.642) 8.470 16.328 ( 0.476 7.516 -3.381) 8.255 16.706 ( 12.272 1.417 1.451) 12.439 16.754 ( 12.208 1.306 1.412) 12.359 17.026 ( 1.538 -13.656 0.909) 13.772 17.301 ( 5.988 -9.551 -2.002) 11.450 17.979 ( -2.239 -20.691 2.852) 21.006 ======================= Grid point 48 (23/65) ======================= q-point: ( 0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 9.046 14.997 -0.000) 17.514 1.666 ( 7.619 13.143 -0.000) 15.192 1.786 ( 5.395 -0.013 0.000) 5.395 2.093 ( -0.097 -3.262 0.000) 3.264 2.375 ( 1.825 14.138 -0.000) 14.255 2.406 ( 5.063 -5.791 0.000) 7.692 2.729 ( 49.352 -2.071 0.000) 49.395 3.489 ( -0.072 12.083 -0.000) 12.083 3.666 ( -2.004 -5.969 0.000) 6.296 3.674 ( 0.199 2.400 -0.000) 2.408 3.737 ( 6.834 -4.794 0.000) 8.348 3.815 ( -2.075 6.023 -0.000) 6.370 4.284 ( 5.805 -18.406 0.000) 19.300 4.290 ( 2.918 4.127 -0.000) 5.055 4.383 ( -3.584 35.634 -0.000) 35.814 4.950 ( -24.051 1.751 -0.000) 24.115 6.308 ( -3.238 -42.773 0.000) 42.895 7.119 ( -33.893 -2.583 -0.000) 33.992 7.915 ( 15.419 5.895 0.000) 16.507 7.925 ( 18.775 -1.938 0.000) 18.875 8.456 ( -5.359 21.155 -0.000) 21.823 8.461 ( 7.716 20.719 -0.000) 22.109 9.336 ( -5.573 -14.328 0.000) 15.374 9.356 ( 1.582 -17.989 0.000) 18.059 9.932 ( -11.270 2.426 -0.000) 11.528 10.136 ( -14.489 -8.913 -0.000) 17.011 13.373 ( 17.880 1.269 0.000) 17.925 13.707 ( 4.085 17.606 -0.000) 18.074 14.129 ( 5.665 2.443 0.000) 6.169 14.708 ( 6.986 1.144 0.000) 7.079 15.269 ( 9.737 9.509 0.000) 13.610 15.380 ( 9.524 21.397 -0.000) 23.421 15.681 ( 13.536 -3.215 0.000) 13.913 16.015 ( -3.254 -6.391 0.000) 7.172 16.088 ( -0.523 12.618 -0.000) 12.629 16.173 ( -3.183 -7.169 0.000) 7.844 16.236 ( 5.443 -1.520 0.000) 5.651 16.751 ( 4.891 -16.014 0.000) 16.744 16.763 ( -2.610 -13.284 0.000) 13.538 17.106 ( -10.947 -2.095 -0.000) 11.146 17.204 ( -15.810 -2.201 -0.000) 15.963 18.067 ( -19.573 -2.054 -0.000) 19.681 ======================= Grid point 49 (24/65) ======================= q-point: ( 0.06 0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 8.024 5.581 1.183) 9.845 1.787 ( -0.845 0.056 -0.623) 1.052 2.126 ( 6.451 5.434 1.198) 8.519 2.174 ( 3.118 6.539 0.132) 7.246 2.334 ( -8.474 3.157 -0.968) 9.095 2.414 ( -2.909 -4.748 -1.124) 5.681 3.369 ( -2.391 12.767 0.427) 12.996 3.522 ( -4.315 -0.984 1.433) 4.652 3.645 ( 3.945 0.277 -1.064) 4.096 3.695 ( 1.573 -0.247 -0.530) 1.678 3.852 ( 7.330 3.764 -0.364) 8.248 4.117 ( -6.300 7.931 -0.439) 10.139 4.280 ( -2.038 18.889 1.775) 19.082 4.350 ( 1.224 18.321 -0.878) 18.383 4.484 ( 0.052 -18.976 0.067) 18.976 5.286 ( -26.797 -1.318 -0.119) 26.830 5.308 ( 27.418 -2.443 0.158) 27.527 6.259 ( -0.120 -43.250 0.001) 43.250 8.188 ( -1.167 15.197 -3.257) 15.586 8.425 ( -2.192 19.324 4.911) 20.059 8.687 ( 3.774 -8.243 -4.447) 10.098 8.932 ( 17.190 0.424 0.851) 17.216 9.042 ( -16.756 -0.581 3.041) 17.039 9.142 ( -1.321 11.088 1.711) 11.297 9.560 ( 1.001 -18.249 -5.168) 18.993 9.749 ( 0.636 -15.410 2.317) 15.596 13.781 ( -0.497 19.044 -0.005) 19.051 14.102 ( -11.601 3.403 0.363) 12.095 14.149 ( 13.774 3.746 -0.409) 14.280 14.544 ( -2.451 -12.369 -0.021) 12.610 15.804 ( -7.107 17.507 0.231) 18.896 15.827 ( 9.259 10.221 -0.496) 13.800 15.867 ( -4.465 1.723 0.664) 4.831 15.973 ( 3.261 6.504 -0.897) 7.331 16.046 ( -1.583 1.524 0.320) 2.221 16.310 ( -11.115 5.309 1.628) 12.425 16.429 ( 7.328 2.213 -2.721) 8.124 16.544 ( -4.066 -1.448 0.834) 4.396 16.581 ( 8.460 5.385 1.964) 10.219 16.766 ( -0.825 -9.007 -3.134) 9.573 16.950 ( 4.788 -11.870 2.020) 12.958 17.450 ( -5.261 -28.002 -0.422) 28.495 ======================= Grid point 52 (25/65) ======================= q-point: ( 0.06 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 4.600 10.710 -0.000) 11.656 1.794 ( -0.314 -0.418 0.000) 0.523 2.111 ( 7.171 7.487 -0.000) 10.367 2.172 ( 6.048 4.155 0.000) 7.338 2.346 ( 3.756 -10.325 0.000) 10.987 2.429 ( -5.574 -3.988 -0.000) 6.854 3.363 ( 13.715 -3.153 0.000) 14.073 3.504 ( -1.253 -5.110 0.000) 5.262 3.658 ( 0.490 4.380 -0.000) 4.407 3.702 ( -2.202 2.090 -0.000) 3.036 3.857 ( 5.654 10.748 -0.000) 12.144 4.124 ( 4.187 -9.679 0.000) 10.546 4.257 ( 23.360 -1.667 0.000) 23.419 4.359 ( 17.086 0.991 0.000) 17.115 4.484 ( -19.133 0.091 -0.000) 19.134 5.288 ( -1.648 -47.263 0.000) 47.291 5.305 ( -2.085 48.141 -0.000) 48.186 6.259 ( -43.243 -0.170 -0.000) 43.244 8.260 ( 17.945 -2.963 0.000) 18.188 8.332 ( 15.230 -0.815 0.000) 15.252 8.807 ( -7.421 2.189 -0.000) 7.737 8.826 ( -7.649 15.859 -0.000) 17.607 9.047 ( 8.383 -12.229 0.000) 14.826 9.108 ( 9.657 -2.232 0.000) 9.911 9.657 ( -17.580 -0.077 -0.000) 17.580 9.687 ( -15.014 1.916 -0.000) 15.135 13.781 ( 19.028 -0.702 0.000) 19.041 14.097 ( 3.511 -13.389 0.000) 13.842 14.154 ( 3.650 16.468 -0.000) 16.868 14.545 ( -12.360 -3.472 -0.000) 12.839 15.802 ( 17.242 -6.712 0.000) 18.503 15.833 ( 10.682 10.364 0.000) 14.884 15.858 ( 2.020 -6.223 0.000) 6.543 15.986 ( 6.204 4.470 0.000) 7.646 16.040 ( 1.534 -2.756 0.000) 3.154 16.291 ( 4.694 -12.032 0.000) 12.915 16.477 ( 3.403 7.684 -0.000) 8.404 16.513 ( -3.185 -4.294 0.000) 5.346 16.564 ( 5.868 8.872 -0.000) 10.637 16.813 ( -8.358 -2.477 -0.000) 8.717 16.915 ( -12.156 8.470 -0.000) 14.816 17.456 ( -27.931 -7.243 -0.000) 28.854 ======================= Grid point 56 (26/65) ======================= q-point: ( 0.06 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 2.712 13.669 0.858) 13.962 1.517 ( 52.150 0.884 0.049) 52.158 1.729 ( 1.246 0.491 -0.176) 1.351 1.895 ( 7.057 -17.519 -0.413) 18.891 1.916 ( 8.824 19.067 -0.078) 21.010 2.059 ( 2.036 -4.165 0.755) 4.697 2.732 ( -6.870 5.058 -1.128) 8.606 3.449 ( 0.861 -5.451 2.146) 5.921 3.566 ( 1.788 -3.626 -1.279) 4.240 3.600 ( 3.461 0.940 -0.578) 3.633 3.743 ( -1.400 3.383 0.805) 3.748 3.893 ( 3.179 -5.212 -1.077) 6.199 3.978 ( 1.045 3.428 0.237) 3.592 4.265 ( -0.297 0.392 0.215) 0.536 5.371 ( -1.727 -30.087 0.228) 30.138 5.432 ( -2.668 29.494 -0.328) 29.616 5.442 ( -17.724 0.058 -0.008) 17.724 7.570 ( 9.588 -0.362 0.644) 9.616 7.651 ( -6.361 -2.500 -1.416) 6.979 7.716 ( -0.334 3.397 0.772) 3.500 8.820 ( 1.993 -19.388 -0.304) 19.492 8.838 ( 2.618 22.251 0.225) 22.406 8.942 ( -3.305 -3.794 3.830) 6.324 9.179 ( -2.116 3.440 -4.520) 6.062 10.169 ( -7.939 1.108 1.666) 8.187 10.314 ( -9.347 -0.970 -0.886) 9.439 13.040 ( 12.104 -0.672 0.010) 12.123 13.924 ( 3.102 -9.610 -0.119) 10.099 13.965 ( 3.372 10.726 0.120) 11.244 14.588 ( 7.753 -0.253 -0.017) 7.757 15.259 ( 13.079 -1.136 -0.057) 13.128 15.285 ( 1.446 2.672 0.118) 3.041 15.726 ( 3.059 -21.329 -0.562) 21.555 15.815 ( 1.226 19.778 0.615) 19.825 16.023 ( 0.589 -1.564 -0.093) 1.674 16.090 ( 3.787 0.231 -0.110) 3.796 16.294 ( 0.874 5.772 0.170) 5.840 16.415 ( 1.953 -6.173 -0.151) 6.476 16.652 ( -2.674 -0.841 0.110) 2.805 17.276 ( -8.347 -0.464 1.196) 8.445 17.476 ( -8.573 -0.825 -1.390) 8.724 18.422 ( -13.796 -1.936 0.420) 13.938 ======================= Grid point 60 (27/65) ======================= q-point: ( 0.06 0.69 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 5.698 -3.565 7.361) 9.968 1.774 ( 10.521 -10.795 -0.442) 15.080 1.931 ( 2.857 8.566 0.612) 9.050 2.091 ( 4.019 2.507 3.927) 6.153 2.265 ( 0.658 -0.059 -1.527) 1.664 2.461 ( -1.751 -0.017 -1.286) 2.173 2.747 ( 39.623 1.086 -0.101) 39.638 3.342 ( 1.509 -11.850 -1.920) 12.099 3.501 ( 8.391 -3.410 -2.127) 9.304 3.756 ( -0.728 -3.992 1.926) 4.492 3.799 ( 6.992 3.004 1.872) 7.837 3.922 ( 0.590 2.914 0.661) 3.046 4.147 ( -2.109 1.925 -3.120) 4.230 4.317 ( -0.481 -37.270 -0.455) 37.276 4.356 ( 4.561 8.742 0.372) 9.867 4.931 ( -24.529 -3.273 -0.319) 24.749 6.348 ( -3.508 43.638 0.521) 43.782 7.119 ( -33.791 2.337 -0.030) 33.871 7.849 ( 14.256 0.117 0.864) 14.283 7.977 ( 15.293 -4.734 -0.973) 16.039 8.473 ( 7.581 -20.000 0.536) 21.396 8.526 ( 0.881 -19.649 1.190) 19.704 9.293 ( -3.181 16.604 1.108) 16.943 9.446 ( -5.206 17.914 -3.345) 18.952 9.950 ( -13.761 2.575 4.786) 14.796 10.128 ( -12.189 6.240 -2.347) 13.893 13.340 ( 18.205 -2.419 -0.472) 18.371 13.668 ( 3.861 -18.162 -0.560) 18.576 14.267 ( 6.850 3.150 2.884) 8.072 14.585 ( 4.177 -8.376 -2.664) 9.731 15.269 ( 7.944 -8.616 0.023) 11.720 15.353 ( 9.149 -19.580 -0.360) 21.615 15.645 ( 16.274 2.694 -0.544) 16.504 15.992 ( -0.861 -6.991 -0.495) 7.061 16.093 ( -2.440 0.882 0.616) 2.666 16.145 ( -4.915 7.231 -0.581) 8.763 16.402 ( 9.028 1.446 3.147) 9.670 16.664 ( 2.266 8.273 -2.368) 8.899 16.725 ( -0.801 12.020 -0.915) 12.081 17.021 ( -14.367 0.273 0.205) 14.371 17.331 ( -4.821 10.570 0.846) 11.648 17.927 ( -22.634 -5.517 -1.678) 23.357 ======================= Grid point 63 (28/65) ======================= q-point: ( 0.06 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 16.860 -10.249 7.024) 20.944 1.201 ( 10.001 -7.337 9.904) 15.873 1.659 ( 44.777 2.469 -1.765) 44.880 1.866 ( 5.201 -12.049 7.110) 14.926 2.237 ( -4.021 12.752 2.310) 13.569 2.267 ( -6.815 -2.367 3.820) 8.163 2.494 ( 2.591 -0.293 1.874) 3.211 2.834 ( -1.720 -45.392 -0.315) 45.426 3.467 ( 0.976 -1.883 -2.541) 3.310 3.515 ( 1.005 -7.855 -3.031) 8.479 3.709 ( 2.531 4.799 -1.802) 5.717 3.911 ( 0.018 -6.811 0.543) 6.832 4.049 ( -0.078 5.610 -2.573) 6.172 4.220 ( -3.093 -2.305 -1.809) 4.261 4.701 ( 3.038 25.447 1.089) 25.651 5.351 ( -18.591 -2.945 -0.668) 18.834 7.222 ( -2.739 32.160 1.155) 32.297 7.493 ( 9.470 -5.700 0.206) 11.055 7.556 ( 9.641 -3.296 1.850) 10.356 7.793 ( -15.847 2.136 1.151) 16.032 7.862 ( 6.565 -20.188 0.511) 21.235 8.208 ( -2.648 -10.949 -3.037) 11.667 9.678 ( -0.627 15.497 0.585) 15.521 9.895 ( -5.712 12.144 1.586) 13.514 10.119 ( -8.227 2.516 6.095) 10.543 10.569 ( -8.180 9.935 -1.050) 12.912 12.980 ( 11.762 -2.206 -1.072) 12.015 13.236 ( 2.816 -16.503 -0.812) 16.761 13.871 ( 5.400 -15.040 2.661) 16.200 14.075 ( 14.815 -18.787 -0.829) 23.940 14.981 ( 4.418 -2.511 1.036) 5.186 15.155 ( -0.418 -0.912 -1.194) 1.560 15.434 ( 9.115 1.137 -1.574) 9.319 15.774 ( -1.936 -16.266 -1.202) 16.425 16.162 ( 8.116 1.873 1.928) 8.549 16.252 ( -0.863 8.532 0.895) 8.622 16.456 ( -7.385 4.494 -2.213) 8.924 16.844 ( -3.381 0.341 -5.591) 6.542 17.052 ( 1.469 14.482 -1.024) 14.592 17.279 ( -3.648 3.844 0.745) 5.352 17.575 ( -2.741 7.733 -1.028) 8.269 18.159 ( -9.431 -11.953 -4.680) 15.928 ======================= Grid point 69 (29/65) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( -17.659 -0.000 -0.000) 17.659 0.573 ( -16.097 -0.000 -0.000) 16.097 1.144 ( 0.556 0.000 0.000) 0.556 1.624 ( -21.982 -0.000 -0.000) 21.982 2.269 ( 0.377 0.000 0.000) 0.377 2.309 ( 8.522 0.000 0.000) 8.522 2.436 ( 6.115 0.000 0.000) 6.115 2.864 ( -46.829 -0.000 -0.000) 46.829 3.349 ( -1.749 -0.000 -0.000) 1.749 3.588 ( -3.587 -0.000 -0.000) 3.587 3.821 ( 4.963 0.000 0.000) 4.963 3.883 ( -14.868 -0.000 -0.000) 14.868 4.143 ( 5.076 0.000 0.000) 5.076 4.338 ( 4.908 0.000 0.000) 4.908 4.640 ( 26.233 0.000 0.000) 26.233 5.582 ( -2.400 -0.000 -0.000) 2.400 7.210 ( 32.601 0.000 0.000) 32.601 7.336 ( -5.806 -0.000 -0.000) 5.806 7.394 ( -8.589 -0.000 -0.000) 8.589 7.781 ( -22.670 -0.000 -0.000) 22.670 7.958 ( 2.865 0.000 0.000) 2.865 8.330 ( -6.612 -0.000 -0.000) 6.612 9.649 ( 15.512 0.000 0.000) 15.512 9.785 ( 11.759 0.000 0.000) 11.759 10.131 ( -4.262 -0.000 -0.000) 4.262 10.673 ( 8.748 0.000 0.000) 8.748 12.870 ( -1.807 -0.000 -0.000) 1.807 13.215 ( -16.186 -0.000 -0.000) 16.186 13.821 ( -15.894 -0.000 -0.000) 15.894 13.842 ( -19.600 -0.000 -0.000) 19.600 14.894 ( -2.229 -0.000 -0.000) 2.229 15.172 ( 2.199 0.000 0.000) 2.199 15.405 ( -2.129 -0.000 -0.000) 2.129 15.824 ( -16.234 -0.000 -0.000) 16.234 16.020 ( 2.591 0.000 0.000) 2.591 16.249 ( 6.846 0.000 0.000) 6.846 16.638 ( 4.568 0.000 0.000) 4.568 16.932 ( 22.652 0.000 0.000) 22.652 17.124 ( 12.072 0.000 0.000) 12.072 17.310 ( -4.626 -0.000 -0.000) 4.626 17.682 ( 6.108 0.000 0.000) 6.108 18.524 ( -3.932 -0.000 -0.000) 3.932 ======================= Grid point 70 (30/65) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.293 ( 0.000 -0.000 13.149) 13.149 0.293 ( 0.000 -0.000 13.149) 13.149 0.704 ( 0.000 -0.000 31.592) 31.592 1.218 ( -0.000 0.000 -0.689) 0.689 1.218 ( -0.000 0.000 -0.689) 0.689 2.509 ( -0.000 0.000 -2.977) 2.977 2.509 ( -0.000 0.000 -2.977) 2.977 2.650 ( 0.000 -0.000 3.764) 3.764 3.379 ( 0.000 -0.000 4.203) 4.203 3.379 ( 0.000 -0.000 4.203) 4.203 3.473 ( -0.000 0.000 -1.991) 1.991 3.928 ( -0.000 0.000 -1.588) 1.588 4.244 ( -0.000 0.000 -2.227) 2.227 4.244 ( -0.000 0.000 -2.227) 2.227 5.296 ( 0.000 -0.000 1.289) 1.289 5.604 ( -0.000 0.000 -1.040) 1.040 7.087 ( 0.000 -0.000 3.027) 3.027 7.170 ( 0.000 -0.000 0.144) 0.144 7.170 ( 0.000 -0.000 0.144) 0.144 8.067 ( 0.000 -0.000 0.219) 0.219 8.098 ( -0.000 0.000 -0.580) 0.580 8.272 ( -0.000 0.000 -4.939) 4.939 10.009 ( 0.000 -0.000 0.794) 0.794 10.009 ( 0.000 -0.000 0.794) 0.794 10.894 ( 0.000 -0.000 1.037) 1.037 10.930 ( 0.000 -0.000 0.899) 0.899 12.811 ( -0.000 0.000 -0.399) 0.399 12.818 ( -0.000 0.000 -0.484) 0.484 13.371 ( 0.000 -0.000 0.362) 0.362 13.371 ( 0.000 -0.000 0.362) 0.362 14.892 ( 0.000 -0.000 1.415) 1.415 15.236 ( -0.000 0.000 -1.182) 1.182 15.347 ( -0.000 0.000 -1.166) 1.166 15.347 ( -0.000 0.000 -1.166) 1.166 16.096 ( 0.000 -0.000 0.711) 0.711 16.096 ( 0.000 -0.000 0.711) 0.711 16.447 ( 0.000 -0.000 1.359) 1.359 16.800 ( -0.000 0.000 -1.531) 1.531 17.441 ( 0.000 -0.000 0.011) 0.011 17.441 ( 0.000 -0.000 0.011) 0.011 17.507 ( 0.000 -0.000 2.140) 2.140 17.886 ( -0.000 0.000 -1.024) 1.024 ======================= Grid point 71 (31/65) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 7.869 -0.000 7.483) 10.858 1.101 ( -0.125 0.000 -2.198) 2.201 1.124 ( 6.772 -0.000 15.045) 16.499 1.840 ( 15.184 -0.000 7.695) 17.022 2.276 ( -12.769 -0.000 1.095) 12.816 2.401 ( -3.814 0.000 -1.238) 4.010 2.423 ( 3.421 -0.000 4.852) 5.937 2.853 ( 44.636 0.000 -0.484) 44.639 3.467 ( -0.239 -0.000 4.896) 4.902 3.484 ( 9.565 0.000 -4.358) 10.510 3.686 ( -3.416 0.000 -5.359) 6.356 3.913 ( 6.971 0.000 0.866) 7.025 4.041 ( -5.060 0.000 -4.309) 6.646 4.264 ( 1.414 0.000 -1.674) 2.191 4.664 ( -26.399 -0.000 0.883) 26.413 5.570 ( 2.924 0.000 -0.421) 2.954 7.252 ( -30.872 -0.000 1.229) 30.897 7.363 ( 5.053 0.000 0.642) 5.093 7.446 ( 2.251 -0.000 2.258) 3.188 7.785 ( 22.458 0.000 0.132) 22.459 7.983 ( -3.121 -0.000 0.355) 3.141 8.246 ( 11.474 0.000 -3.324) 11.946 9.674 ( -15.772 -0.000 0.894) 15.797 9.972 ( -14.211 -0.000 2.400) 14.412 10.209 ( -3.430 -0.000 6.371) 7.236 10.662 ( -9.714 -0.000 -0.900) 9.756 12.846 ( 1.976 0.000 -0.888) 2.166 13.202 ( 16.294 0.000 -0.450) 16.300 13.858 ( 16.401 0.000 1.377) 16.459 13.863 ( 19.511 0.000 0.751) 19.526 14.928 ( 1.353 -0.000 1.446) 1.981 15.136 ( -1.374 0.000 -1.534) 2.060 15.359 ( 1.702 0.000 -1.655) 2.374 15.800 ( 16.991 0.000 -0.908) 17.015 16.044 ( -2.707 -0.000 0.816) 2.828 16.264 ( -7.832 -0.000 0.491) 7.847 16.546 ( -1.801 0.000 -3.656) 4.075 16.936 ( -22.475 -0.000 0.146) 22.475 16.977 ( 1.093 0.000 -4.943) 5.063 17.302 ( -1.412 -0.000 1.476) 2.043 17.619 ( -4.306 0.000 -3.596) 5.610 18.270 ( 14.802 0.000 -4.311) 15.417 ======================= Grid point 72 (32/65) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -0.987 -0.000 0.006) 0.987 1.395 ( -15.630 -0.000 -0.022) 15.630 1.731 ( 1.814 -0.000 1.689) 2.479 1.801 ( -3.181 -0.000 0.249) 3.191 1.816 ( 2.940 0.000 -0.249) 2.951 2.042 ( 1.833 0.000 -0.684) 1.957 2.817 ( -6.443 0.000 -1.232) 6.560 3.442 ( 6.252 -0.000 2.529) 6.744 3.524 ( -4.049 -0.000 0.677) 4.105 3.579 ( 5.688 0.000 -2.500) 6.213 3.765 ( -3.199 -0.000 0.550) 3.246 3.846 ( 5.559 0.000 -2.158) 5.963 3.964 ( -1.753 -0.000 1.504) 2.310 4.274 ( -1.472 -0.000 0.019) 1.472 5.391 ( 32.149 0.000 0.140) 32.149 5.458 ( -31.583 -0.000 -0.251) 31.584 5.651 ( 0.134 0.000 -0.006) 0.134 7.462 ( 0.193 -0.000 0.525) 0.560 7.541 ( -0.167 0.000 -0.820) 0.836 7.890 ( -0.686 -0.000 0.331) 0.762 8.793 ( 16.439 0.000 0.003) 16.439 8.815 ( -16.983 -0.000 -0.010) 16.983 8.980 ( 2.838 -0.000 3.493) 4.501 9.202 ( -5.027 0.000 -4.151) 6.519 10.254 ( -1.200 -0.000 1.174) 1.679 10.420 ( 1.125 0.000 -0.542) 1.248 12.904 ( 0.568 0.000 -0.001) 0.568 13.889 ( 8.663 0.000 0.056) 8.663 13.927 ( -9.458 -0.000 -0.051) 9.458 14.492 ( -0.573 -0.000 -0.028) 0.574 15.104 ( 0.287 0.000 -0.024) 0.288 15.279 ( -3.416 -0.000 0.094) 3.417 15.692 ( 21.903 0.000 -0.577) 21.910 15.803 ( -19.599 -0.000 0.624) 19.609 15.999 ( 1.440 0.000 -0.119) 1.445 16.062 ( 0.185 0.000 -0.055) 0.193 16.287 ( -4.511 -0.000 0.036) 4.512 16.397 ( 6.277 0.000 0.038) 6.277 16.682 ( 0.820 0.000 0.087) 0.825 17.368 ( 0.164 -0.000 1.105) 1.118 17.571 ( 1.395 0.000 -1.334) 1.930 18.572 ( 2.028 -0.000 0.459) 2.080 ======================= Grid point 78 (33/65) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 10.738 10.738 9.218) 17.765 1.421 ( 12.182 12.182 2.564) 17.418 1.922 ( -5.097 -5.097 5.069) 8.813 1.992 ( 14.936 14.936 0.064) 21.123 2.170 ( -4.139 -4.139 -0.881) 5.919 2.483 ( 0.688 0.688 2.047) 2.266 2.770 ( 24.266 24.266 0.508) 34.322 2.798 ( 22.116 22.116 -0.392) 31.279 3.598 ( 4.035 4.035 -3.288) 6.586 3.611 ( 2.514 2.514 -1.709) 3.945 3.752 ( -1.270 -1.270 -0.571) 1.884 3.952 ( 4.613 4.613 -0.759) 6.568 3.955 ( -7.317 -7.317 1.715) 10.489 4.255 ( 1.480 1.480 -1.739) 2.721 4.670 ( -9.530 -9.530 1.329) 13.543 4.976 ( -10.945 -10.945 -1.043) 15.514 7.062 ( -18.429 -18.429 1.325) 26.096 7.257 ( -18.237 -18.237 -0.471) 25.796 7.751 ( 9.589 9.589 0.505) 13.570 7.820 ( 13.351 13.351 -0.043) 18.881 8.071 ( 15.083 15.083 0.547) 21.338 8.206 ( 1.604 1.604 0.242) 2.281 9.562 ( -9.787 -9.787 -0.703) 13.858 9.734 ( -7.613 -7.613 6.264) 12.456 9.886 ( -3.853 -3.853 -2.651) 6.060 10.365 ( -11.222 -11.222 0.012) 15.870 13.295 ( 9.933 9.933 -0.454) 14.055 13.348 ( 10.195 10.195 -1.095) 14.460 13.990 ( 9.902 9.902 2.029) 14.149 14.484 ( 18.363 18.363 -1.487) 26.011 15.095 ( 7.096 7.096 0.167) 10.037 15.136 ( 0.393 0.393 -0.270) 0.618 15.720 ( 4.983 4.983 -0.513) 7.066 15.783 ( 8.157 8.157 -1.416) 11.622 16.153 ( -4.950 -4.950 0.741) 7.039 16.247 ( 2.179 2.179 2.337) 3.867 16.318 ( -6.977 -6.977 -0.888) 9.907 16.931 ( -2.382 -2.382 -3.839) 5.108 17.005 ( -7.498 -7.498 0.039) 10.604 17.165 ( -7.690 -7.690 -2.557) 11.172 17.396 ( -9.488 -9.488 3.932) 13.983 18.099 ( -6.175 -6.175 -4.797) 9.964 ======================= Grid point 79 (34/65) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 0.000 6.343 0.000) 6.343 1.764 ( 0.000 1.371 0.000) 1.371 2.046 ( 0.000 5.354 0.000) 5.354 2.079 ( -0.000 3.074 -0.000) 3.074 2.134 ( 0.000 12.054 0.000) 12.054 2.510 ( 0.000 3.948 0.000) 3.948 2.739 ( 0.000 36.388 0.000) 36.388 3.487 ( -0.000 4.435 0.000) 4.435 3.625 ( -0.000 0.357 0.000) 0.357 3.686 ( 0.000 -1.636 -0.000) 1.636 3.722 ( 0.000 10.461 0.000) 10.461 3.889 ( -0.000 -2.856 0.000) 2.856 4.076 ( 0.000 5.772 0.000) 5.772 4.275 ( 0.000 1.849 0.000) 1.849 4.969 ( 0.000 -24.452 0.000) 24.452 5.322 ( -0.000 -2.242 0.000) 2.242 5.376 ( 0.000 -3.274 0.000) 3.274 7.093 ( 0.000 -34.398 0.000) 34.398 7.833 ( 0.000 14.849 0.000) 14.849 8.045 ( -0.000 19.051 0.000) 19.051 8.790 ( 0.000 -6.075 0.000) 6.075 8.861 ( 0.000 2.049 0.000) 2.049 8.954 ( -0.000 7.758 0.000) 7.758 9.181 ( 0.000 -3.064 0.000) 3.064 9.883 ( 0.000 -16.030 0.000) 16.030 10.082 ( 0.000 -13.355 0.000) 13.355 13.375 ( -0.000 18.405 0.000) 18.405 14.016 ( -0.000 4.810 0.000) 4.810 14.049 ( 0.000 4.607 0.000) 4.607 14.700 ( -0.000 -0.609 0.000) 0.609 15.406 ( -0.000 12.958 0.000) 12.958 15.590 ( 0.000 15.340 0.000) 15.340 15.825 ( -0.000 5.182 0.000) 5.182 15.840 ( 0.000 2.023 0.000) 2.023 16.028 ( 0.000 0.400 0.000) 0.400 16.201 ( 0.000 5.702 0.000) 5.702 16.329 ( -0.000 3.049 0.000) 3.049 16.501 ( 0.000 5.448 0.000) 5.448 16.580 ( 0.000 -3.387 0.000) 3.387 17.016 ( -0.000 -13.957 0.000) 13.957 17.254 ( 0.000 -13.278 0.000) 13.278 18.008 ( 0.000 -23.878 0.000) 23.878 ======================= Grid point 82 (35/65) ======================= q-point: ( 0.12 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 6.245 18.276 -0.000) 19.314 1.334 ( 28.796 17.813 0.000) 33.860 1.648 ( 39.238 0.507 0.000) 39.241 1.759 ( -1.536 -1.016 -0.000) 1.842 2.111 ( -1.491 -7.068 0.000) 7.223 2.294 ( 4.918 -10.750 0.000) 11.821 2.431 ( -4.616 18.391 -0.000) 18.961 3.476 ( 2.635 7.701 -0.000) 8.139 3.574 ( 4.632 4.665 -0.000) 6.574 3.663 ( 0.606 0.277 0.000) 0.666 3.695 ( -0.901 -3.686 0.000) 3.794 3.960 ( -6.438 -1.577 -0.000) 6.628 4.169 ( 4.402 -20.164 0.000) 20.639 4.234 ( 1.951 4.688 -0.000) 5.078 4.454 ( -2.683 35.376 -0.000) 35.477 5.420 ( -18.205 2.086 -0.000) 18.325 6.365 ( -2.012 -43.445 0.000) 43.492 7.602 ( 10.973 -0.109 0.000) 10.973 7.608 ( 12.100 5.219 0.000) 13.177 7.696 ( -19.260 -2.123 -0.000) 19.376 8.334 ( 4.113 24.026 -0.000) 24.375 8.569 ( -4.658 20.031 -0.000) 20.565 9.300 ( 2.908 -19.820 0.000) 20.032 9.437 ( -3.579 -16.717 0.000) 17.096 10.136 ( -7.145 3.390 -0.000) 7.908 10.399 ( -9.445 -7.098 -0.000) 11.814 13.041 ( 12.274 0.781 0.000) 12.299 13.622 ( 3.467 17.441 -0.000) 17.782 14.040 ( 2.016 3.688 -0.000) 4.203 14.436 ( 13.682 12.326 0.000) 18.415 15.126 ( 6.223 12.199 -0.000) 13.695 15.224 ( 6.938 3.413 0.000) 7.732 15.487 ( 2.337 4.318 -0.000) 4.910 16.032 ( 3.984 -5.385 0.000) 6.699 16.111 ( 0.852 -2.838 0.000) 2.963 16.111 ( -1.103 11.269 -0.000) 11.323 16.292 ( -5.618 -16.907 0.000) 17.816 16.631 ( 6.016 -14.134 0.000) 15.361 16.815 ( -2.016 -12.979 0.000) 13.134 17.299 ( -6.854 0.596 -0.000) 6.880 17.485 ( -9.740 -2.374 -0.000) 10.025 18.436 ( -13.562 1.623 -0.000) 13.659 ======================= Grid point 83 (36/65) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 9.206 9.206 4.718) 13.847 1.801 ( 0.644 0.644 0.828) 1.231 1.924 ( 9.259 9.259 1.536) 13.185 2.121 ( 1.909 1.909 1.107) 2.918 2.397 ( 3.714 3.714 -2.913) 6.006 2.471 ( -2.511 -2.511 -0.865) 3.655 3.404 ( 5.149 5.149 -1.432) 7.421 3.492 ( 7.373 7.373 -1.579) 10.546 3.609 ( -1.279 -1.279 1.202) 2.172 3.684 ( 0.522 0.522 0.499) 0.890 3.735 ( -0.184 -0.184 2.277) 2.292 4.261 ( 22.111 22.111 -0.346) 31.272 4.295 ( 1.718 1.718 -1.941) 3.110 4.362 ( 14.438 14.438 -0.975) 20.441 4.374 ( -2.869 -2.869 1.253) 4.246 4.512 ( -9.790 -9.790 0.163) 13.847 6.183 ( -22.223 -22.223 0.972) 31.443 6.363 ( -23.182 -23.182 -0.507) 32.788 8.133 ( 8.131 8.131 -3.712) 12.083 8.396 ( 12.661 12.661 -1.708) 17.986 8.419 ( 8.389 8.389 6.980) 13.765 8.636 ( 8.892 8.892 -1.098) 12.623 9.202 ( -4.300 -4.300 -0.635) 6.114 9.376 ( -8.959 -8.959 5.376) 13.763 9.628 ( -8.823 -8.823 -6.660) 14.144 9.871 ( -11.258 -11.258 2.328) 16.091 13.738 ( 10.283 10.283 -0.136) 14.543 13.795 ( 10.672 10.672 -0.749) 15.112 14.243 ( 1.159 1.159 1.632) 2.314 14.647 ( -6.949 -6.949 -1.403) 9.927 15.551 ( 13.830 13.830 -0.040) 19.558 15.694 ( 19.000 19.000 -1.478) 26.911 15.884 ( 2.651 2.651 0.508) 3.783 15.952 ( -2.975 -2.975 0.967) 4.317 16.100 ( -2.742 -2.742 -0.396) 3.898 16.134 ( 9.009 9.009 -1.962) 12.891 16.362 ( 2.542 2.542 2.569) 4.419 16.679 ( -7.019 -7.019 -0.609) 9.945 16.781 ( -9.295 -9.295 -2.292) 13.344 16.818 ( -2.629 -2.629 -0.538) 3.756 16.972 ( -9.913 -9.913 4.790) 14.815 17.654 ( -14.589 -14.589 -2.623) 20.799 ======================= Grid point 84 (37/65) ======================= q-point: ( 0.12 -0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( -6.670 6.670 -6.335) 11.363 1.819 ( 3.015 -3.015 -0.632) 4.310 1.969 ( -10.224 10.224 -2.611) 14.692 2.164 ( -1.898 1.898 -2.815) 3.890 2.334 ( -4.622 4.622 2.703) 7.073 2.421 ( 4.561 -4.561 3.601) 7.387 3.365 ( -5.394 5.394 1.968) 7.878 3.442 ( -7.217 7.217 2.858) 10.598 3.653 ( -0.982 0.982 -2.614) 2.960 3.700 ( -0.623 0.623 -0.938) 1.287 3.799 ( 1.533 -1.533 -3.603) 4.205 4.234 ( -0.640 0.640 3.642) 3.753 4.256 ( -20.700 20.700 0.082) 29.274 4.334 ( -14.986 14.986 1.484) 21.246 4.406 ( 2.267 -2.267 -1.618) 3.591 4.511 ( 7.272 -7.272 0.328) 10.289 6.211 ( 22.522 -22.522 -1.590) 31.891 6.347 ( 23.185 -23.185 0.987) 32.804 8.084 ( -7.400 7.400 0.646) 10.485 8.347 ( -12.393 12.393 2.778) 17.746 8.565 ( -10.704 10.704 -6.077) 16.313 8.615 ( -7.327 7.327 0.354) 10.368 9.190 ( 3.654 -3.654 0.499) 5.192 9.465 ( 10.370 -10.370 7.933) 16.673 9.518 ( 9.716 -9.716 -7.204) 15.514 9.900 ( 10.554 -10.554 -0.198) 14.927 13.734 ( -10.546 10.546 0.142) 14.915 13.774 ( -10.855 10.855 1.059) 15.388 14.294 ( -0.408 0.408 -2.971) 3.026 14.603 ( 5.897 -5.897 2.612) 8.740 15.551 ( -13.941 13.941 -0.129) 19.716 15.654 ( -17.598 17.598 2.046) 24.971 15.901 ( -3.430 3.430 -1.047) 4.963 15.977 ( 2.071 -2.071 -1.246) 3.183 16.085 ( -7.579 7.579 2.378) 10.978 16.088 ( 2.502 -2.502 0.720) 3.611 16.430 ( -1.540 1.540 -3.451) 4.081 16.659 ( 6.903 -6.903 1.285) 9.847 16.742 ( 7.086 -7.086 1.202) 10.092 16.801 ( 1.484 -1.484 1.090) 2.365 17.089 ( 10.861 -10.861 -5.787) 16.414 17.576 ( 13.833 -13.833 4.389) 20.050 ======================= Grid point 86 (38/65) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 4.491 16.236 -0.000) 16.845 1.736 ( 3.162 -0.439 0.000) 3.193 2.027 ( 3.841 14.190 -0.000) 14.701 2.042 ( 6.602 -2.950 0.000) 7.231 2.200 ( 8.026 -11.200 0.000) 13.779 2.522 ( 3.874 -0.434 0.000) 3.899 2.718 ( 38.361 1.139 0.000) 38.378 3.523 ( -0.160 -7.535 0.000) 7.536 3.539 ( 5.188 -2.453 0.000) 5.739 3.735 ( -0.942 3.444 -0.000) 3.571 3.736 ( 7.058 4.336 0.000) 8.283 3.944 ( -1.356 7.458 -0.000) 7.580 3.997 ( 6.451 -8.299 0.000) 10.511 4.289 ( 1.902 -1.039 0.000) 2.168 4.969 ( -24.462 -0.469 -0.000) 24.467 5.331 ( -2.267 -48.418 0.000) 48.471 5.365 ( -3.210 48.615 -0.000) 48.721 7.092 ( -34.299 0.038 -0.000) 34.299 7.878 ( 16.973 -1.623 0.000) 17.051 7.993 ( 16.075 1.233 0.000) 16.122 8.881 ( 3.465 -2.465 0.000) 4.253 8.902 ( 0.935 18.283 -0.000) 18.306 8.978 ( 0.040 -17.129 0.000) 17.129 8.995 ( -4.216 4.415 -0.000) 6.104 9.984 ( -12.389 2.406 -0.000) 12.620 10.018 ( -15.781 -1.818 -0.000) 15.885 13.375 ( 18.403 -1.011 0.000) 18.431 14.005 ( 4.582 -12.828 0.000) 13.621 14.061 ( 4.873 15.051 -0.000) 15.820 14.700 ( -0.580 -2.387 0.000) 2.456 15.407 ( 12.887 -0.422 0.000) 12.894 15.591 ( 15.470 0.295 0.000) 15.473 15.795 ( 3.657 -18.340 0.000) 18.701 15.875 ( 3.758 17.686 -0.000) 18.080 16.021 ( 0.162 -2.859 0.000) 2.863 16.191 ( 4.847 -3.636 0.000) 6.059 16.352 ( 4.642 14.712 -0.000) 15.427 16.478 ( 4.019 -7.037 0.000) 8.104 16.583 ( -3.474 -1.425 -0.000) 3.755 17.062 ( -12.827 -2.306 -0.000) 13.033 17.207 ( -13.840 2.039 -0.000) 13.989 18.018 ( -23.894 -3.352 -0.000) 24.128 ======================= Grid point 87 (39/65) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( -3.966 -3.966 1.109) 5.717 1.738 ( 3.966 3.966 1.109) 5.717 2.258 ( -6.093 -6.093 -1.965) 8.837 2.258 ( 6.093 6.093 -1.965) 8.837 2.334 ( -5.984 -5.984 0.924) 8.513 2.334 ( 5.984 5.984 0.924) 8.513 3.485 ( -1.211 -1.211 -0.179) 1.722 3.485 ( 1.211 1.211 -0.179) 1.722 3.659 ( -1.450 -1.450 0.484) 2.107 3.659 ( 1.450 1.450 0.484) 2.107 4.031 ( -9.910 -9.910 -0.664) 14.030 4.031 ( 9.910 9.910 -0.664) 14.030 4.312 ( -0.442 -0.442 0.466) 0.780 4.312 ( 0.442 0.442 0.466) 0.780 5.227 ( -20.428 -20.428 0.071) 28.890 5.227 ( 20.428 20.428 0.071) 28.890 5.333 ( -23.464 -23.464 -0.061) 33.183 5.333 ( 23.464 23.464 -0.061) 33.183 8.474 ( -7.089 -7.089 -4.282) 10.901 8.474 ( 7.089 7.089 -4.282) 10.901 8.787 ( -4.136 -4.136 8.261) 10.122 8.787 ( 4.136 4.136 8.261) 10.122 9.194 ( -6.773 -6.773 -6.028) 11.317 9.194 ( 6.773 6.773 -6.028) 11.317 9.427 ( -9.535 -9.535 2.029) 13.636 9.427 ( 9.535 9.535 2.029) 13.636 14.106 ( -5.967 -5.967 0.065) 8.438 14.106 ( 5.967 5.967 0.065) 8.438 14.256 ( -9.903 -9.903 -0.102) 14.006 14.256 ( 9.903 9.903 -0.102) 14.006 15.877 ( -0.518 -0.518 0.081) 0.737 15.877 ( 0.518 0.518 0.081) 0.737 16.058 ( -0.482 -0.482 -0.297) 0.743 16.058 ( 0.482 0.482 -0.297) 0.743 16.236 ( -13.408 -13.408 0.249) 18.964 16.236 ( 13.408 13.408 0.249) 18.964 16.466 ( -2.808 -2.808 0.068) 3.972 16.466 ( 2.808 2.808 0.068) 3.972 16.732 ( -1.687 -1.687 0.256) 2.399 16.732 ( 1.687 1.687 0.256) 2.399 16.907 ( -17.966 -17.966 -0.346) 25.410 16.907 ( 17.966 17.966 -0.346) 25.410 ======================= Grid point 92 (40/65) ======================= q-point: ( 0.12 -0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( -0.758 0.050 0.000) 0.759 1.786 ( -0.050 0.758 0.000) 0.759 2.153 ( 3.720 -4.011 0.000) 5.470 2.153 ( 4.011 -3.720 0.000) 5.470 2.289 ( -6.580 -7.219 0.000) 9.768 2.289 ( 7.219 6.580 0.000) 9.768 3.332 ( 0.422 -13.181 0.000) 13.188 3.332 ( 13.181 -0.422 0.000) 13.188 3.729 ( -2.680 -2.875 0.000) 3.931 3.729 ( 2.875 2.680 0.000) 3.931 4.015 ( 0.288 -0.290 0.000) 0.408 4.015 ( 0.290 -0.288 0.000) 0.408 4.275 ( -2.867 -38.120 0.000) 38.227 4.275 ( 38.120 2.867 0.000) 38.227 4.472 ( -14.148 -6.665 -0.000) 15.640 4.472 ( 6.665 14.148 -0.000) 15.640 6.287 ( -43.495 2.579 -0.000) 43.571 6.287 ( -2.579 43.495 -0.000) 43.571 8.178 ( 7.300 -11.436 0.000) 13.567 8.178 ( 11.436 -7.300 0.000) 13.567 8.681 ( 10.514 -11.807 0.000) 15.810 8.681 ( 11.807 -10.514 0.000) 15.810 9.202 ( -9.691 9.141 -0.000) 13.322 9.202 ( -9.141 9.691 -0.000) 13.322 9.799 ( -10.353 9.977 -0.000) 14.378 9.799 ( -9.977 10.353 -0.000) 14.378 13.738 ( 3.094 -18.936 0.000) 19.187 13.738 ( 18.936 -3.094 0.000) 19.187 14.454 ( -10.035 -5.039 -0.000) 11.229 14.454 ( 5.039 10.035 -0.000) 11.229 15.578 ( 12.097 -18.071 0.000) 21.746 15.578 ( 18.071 -12.097 0.000) 21.746 15.968 ( -1.396 -13.175 0.000) 13.249 15.968 ( 13.175 1.396 0.000) 13.249 16.048 ( -2.875 2.047 -0.000) 3.529 16.048 ( -2.047 2.875 -0.000) 3.529 16.573 ( -4.274 2.686 0.000) 5.048 16.573 ( -2.686 4.274 0.000) 5.048 16.743 ( -7.659 -3.194 -0.000) 8.298 16.743 ( 3.194 7.659 -0.000) 8.298 17.348 ( -26.517 -2.028 -0.000) 26.594 17.348 ( 2.028 26.517 -0.000) 26.594 ======================= Grid point 96 (41/65) ======================= q-point: ( 0.12 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 20.793 -15.244 3.479) 26.016 1.525 ( 7.694 -4.668 6.133) 10.890 1.592 ( 39.430 0.419 0.507) 39.435 1.918 ( -0.073 11.863 -4.302) 12.619 2.047 ( 1.453 5.051 4.420) 6.867 2.258 ( 2.465 10.092 -0.427) 10.397 2.684 ( -6.375 -7.578 2.950) 10.333 3.313 ( 0.541 -9.442 -2.437) 9.766 3.438 ( -0.874 -4.532 -3.715) 5.925 3.658 ( 5.691 2.902 3.234) 7.160 3.793 ( -0.886 -3.279 1.202) 3.603 3.876 ( 2.617 3.242 -3.479) 5.428 4.202 ( -0.170 12.879 0.346) 12.885 4.254 ( 1.190 -0.100 1.050) 1.590 4.354 ( -1.284 -40.018 -1.871) 40.082 5.410 ( -18.488 -2.682 -0.162) 18.682 6.415 ( -2.465 43.929 0.597) 44.002 7.579 ( 8.202 0.579 0.246) 8.226 7.590 ( 2.507 -2.959 -0.651) 3.933 7.772 ( -7.877 2.140 1.056) 8.230 8.337 ( 4.700 -23.126 0.027) 23.599 8.555 ( -2.362 -21.478 0.085) 21.608 9.307 ( 0.754 20.352 0.428) 20.370 9.563 ( -4.937 20.230 -0.137) 20.824 10.187 ( -7.848 1.229 3.386) 8.635 10.360 ( -8.815 5.200 -2.015) 10.431 13.009 ( 11.963 -2.087 -0.466) 12.153 13.593 ( 2.832 -17.600 -0.406) 17.831 14.140 ( 4.392 0.435 1.784) 4.761 14.402 ( 9.384 -15.028 -0.827) 17.736 15.181 ( 3.858 -13.863 1.232) 14.442 15.199 ( 7.047 -6.217 -0.310) 9.403 15.375 ( 5.187 -0.059 -2.094) 5.594 16.010 ( -0.380 -3.317 -0.250) 3.348 16.122 ( 0.043 3.396 0.048) 3.396 16.204 ( 6.695 -5.625 1.587) 8.887 16.272 ( -6.176 13.756 -0.343) 15.083 16.562 ( 6.154 14.465 -1.373) 15.779 16.762 ( -1.642 10.349 -0.700) 10.501 17.269 ( -8.245 0.059 1.256) 8.341 17.456 ( -5.738 -0.289 -2.195) 6.151 18.319 ( -13.264 -7.793 -0.843) 15.407 ======================= Grid point 100 (42/65) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 8.326 -8.326 7.265) 13.835 1.552 ( 11.019 -11.019 1.638) 15.669 2.044 ( 5.777 -5.777 1.812) 8.368 2.107 ( -2.088 2.088 -1.302) 3.227 2.276 ( -7.071 7.071 8.844) 13.349 2.525 ( -2.997 2.997 -1.668) 4.555 2.776 ( 20.169 -20.169 -0.214) 28.524 2.793 ( 21.386 -21.386 -0.051) 30.244 3.413 ( 5.566 -5.566 -2.626) 8.297 3.474 ( 7.857 -7.857 -3.898) 11.776 3.817 ( 1.974 -1.974 3.304) 4.326 3.919 ( 1.845 -1.845 -0.747) 2.714 4.015 ( -3.036 3.036 0.922) 4.392 4.116 ( 0.727 -0.727 -3.976) 4.107 4.767 ( -9.943 9.943 2.853) 14.348 4.892 ( -10.506 10.506 -2.616) 15.086 7.142 ( -18.240 18.240 1.947) 25.868 7.216 ( -18.127 18.127 -1.380) 25.673 7.797 ( 7.173 -7.173 1.381) 10.238 7.828 ( 9.114 -9.114 0.168) 12.891 8.103 ( 14.122 -14.122 1.131) 20.004 8.180 ( 9.469 -9.469 -1.715) 13.501 9.592 ( -10.597 10.597 1.923) 15.110 9.723 ( -8.110 8.110 -3.909) 12.117 10.073 ( -9.469 9.469 7.676) 15.435 10.313 ( -10.482 10.482 -3.063) 15.137 13.272 ( 10.252 -10.252 -0.312) 14.503 13.288 ( 10.385 -10.385 -1.121) 14.729 14.147 ( 11.112 -11.112 4.749) 16.417 14.356 ( 14.343 -14.343 -4.276) 20.729 15.107 ( 5.487 -5.487 0.356) 7.768 15.122 ( 2.882 -2.882 -0.322) 4.089 15.692 ( 6.268 -6.268 -0.410) 8.873 15.710 ( 7.512 -7.512 -1.319) 10.705 16.202 ( -4.786 4.786 1.298) 6.891 16.261 ( -5.641 5.641 -1.442) 8.107 16.416 ( 2.908 -2.908 5.120) 6.567 16.676 ( 2.068 -2.068 -6.615) 7.233 17.014 ( -7.998 7.998 0.550) 11.324 17.064 ( -8.639 8.639 -1.774) 12.345 17.609 ( -6.302 6.302 5.374) 10.408 17.848 ( -4.213 4.213 -5.652) 8.212 ======================= Grid point 103 (43/65) ======================= q-point: ( 0.12 0.38 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 8.647 -8.647 10.340) 16.014 0.970 ( 12.468 -12.468 6.120) 18.664 1.555 ( 9.315 -9.315 14.430) 19.539 1.738 ( 21.858 -21.858 2.639) 31.025 1.746 ( 22.021 -22.021 -2.039) 31.210 2.316 ( -3.968 3.968 -0.571) 5.641 2.494 ( 1.660 -1.660 -1.067) 2.579 2.503 ( -9.327 9.327 6.800) 14.841 3.384 ( 2.465 -2.465 -5.594) 6.591 3.492 ( -0.442 0.442 1.268) 1.413 3.758 ( 5.923 -5.923 3.315) 9.008 3.807 ( -2.307 2.307 -3.006) 4.437 4.163 ( -2.225 2.225 -3.558) 4.750 4.171 ( -0.006 0.006 -3.505) 3.505 5.126 ( -8.696 8.696 2.388) 12.528 5.367 ( -8.502 8.502 -2.048) 12.196 7.344 ( 7.188 -7.188 2.762) 10.534 7.373 ( 8.002 -8.002 1.000) 11.360 7.489 ( 11.800 -11.800 1.611) 16.765 7.805 ( -10.700 10.700 2.617) 15.357 7.873 ( -9.621 9.621 -0.664) 13.623 8.109 ( 0.040 -0.040 -6.698) 6.698 9.928 ( -5.365 5.365 0.813) 7.630 9.982 ( -2.429 2.429 -0.301) 3.449 10.348 ( -14.817 14.817 11.509) 23.907 10.770 ( -7.946 7.946 -0.244) 11.240 12.930 ( 6.031 -6.031 -0.737) 8.561 12.943 ( 6.642 -6.642 -1.224) 9.472 13.595 ( 9.229 -9.229 1.792) 13.174 13.705 ( 14.234 -14.234 -0.083) 20.131 14.949 ( 1.354 -1.354 1.995) 2.765 15.167 ( -1.166 1.166 -1.954) 2.557 15.448 ( 5.555 -5.555 -1.486) 7.995 15.462 ( 5.455 -5.455 -1.448) 7.849 16.169 ( 2.278 -2.278 1.934) 3.757 16.406 ( -3.704 3.704 2.058) 5.628 16.535 ( -0.932 0.932 -6.753) 6.880 16.705 ( 4.132 -4.132 -7.859) 9.794 17.289 ( -5.234 5.234 0.808) 7.445 17.373 ( -3.620 3.620 -0.624) 5.158 17.753 ( -4.444 4.444 0.435) 6.299 17.896 ( 8.193 -8.193 -5.912) 13.008 ======================= Grid point 105 (44/65) ======================= q-point: ( 0.19 -0.19 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( -5.480 -0.000 -0.000) 5.480 0.951 ( -19.555 -0.000 -0.000) 19.555 1.308 ( -18.529 -0.000 -0.000) 18.529 1.796 ( 0.902 0.000 0.000) 0.902 2.139 ( 6.934 0.000 0.000) 6.934 2.227 ( 14.488 0.000 0.000) 14.488 2.500 ( -17.299 -0.000 -0.000) 17.299 3.414 ( -4.472 -0.000 -0.000) 4.472 3.545 ( -10.686 -0.000 -0.000) 10.686 3.655 ( 0.864 0.000 0.000) 0.864 3.706 ( 2.282 0.000 0.000) 2.282 4.034 ( 4.696 0.000 0.000) 4.696 4.118 ( 20.705 0.000 0.000) 20.705 4.214 ( -5.267 -0.000 -0.000) 5.267 4.484 ( -35.340 -0.000 -0.000) 35.340 5.631 ( -1.879 -0.000 -0.000) 1.879 6.387 ( 43.591 0.000 0.000) 43.591 7.464 ( -5.169 -0.000 -0.000) 5.169 7.482 ( -0.458 -0.000 -0.000) 0.458 7.906 ( 1.793 0.000 0.000) 1.793 8.290 ( -24.812 -0.000 -0.000) 24.812 8.624 ( -20.084 -0.000 -0.000) 20.084 9.263 ( 20.512 0.000 0.000) 20.512 9.477 ( 17.311 0.000 0.000) 17.311 10.214 ( -3.355 -0.000 -0.000) 3.355 10.505 ( 6.545 0.000 0.000) 6.545 12.902 ( -0.952 -0.000 -0.000) 0.952 13.582 ( -17.607 -0.000 -0.000) 17.607 14.033 ( -1.317 -0.000 -0.000) 1.317 14.264 ( -18.046 -0.000 -0.000) 18.046 15.035 ( -10.524 -0.000 -0.000) 10.524 15.147 ( -0.907 -0.000 -0.000) 0.907 15.484 ( -6.779 -0.000 -0.000) 6.779 15.965 ( 2.851 0.000 0.000) 2.851 16.118 ( 4.854 0.000 0.000) 4.854 16.124 ( -10.863 -0.000 -0.000) 10.863 16.379 ( 28.267 0.000 0.000) 28.267 16.540 ( 5.085 0.000 0.000) 5.085 16.838 ( 12.675 0.000 0.000) 12.675 17.375 ( -1.482 -0.000 -0.000) 1.482 17.591 ( 2.561 0.000 0.000) 2.561 18.588 ( -1.640 -0.000 -0.000) 1.640 ======================= Grid point 107 (45/65) ======================= q-point: ( 0.19 0.31 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( -0.318 -0.000 11.181) 11.186 0.907 ( 16.293 -0.000 10.549) 19.410 1.155 ( -2.966 0.000 -2.201) 3.693 1.482 ( 12.955 -0.000 21.090) 24.751 1.766 ( 45.671 0.000 -1.125) 45.685 2.415 ( -0.937 0.000 -2.359) 2.538 2.433 ( -0.182 0.000 -2.879) 2.885 2.609 ( -10.653 -0.000 5.419) 11.952 3.373 ( 1.047 0.000 -4.479) 4.599 3.484 ( -0.978 -0.000 5.852) 5.933 3.672 ( 7.542 -0.000 2.204) 7.858 3.843 ( -1.434 0.000 -2.672) 3.032 4.136 ( -3.501 0.000 -4.098) 5.390 4.220 ( 2.863 0.000 -4.238) 5.114 5.166 ( -17.907 -0.000 1.606) 17.979 5.529 ( -0.118 0.000 -1.261) 1.266 7.221 ( 5.087 -0.000 1.170) 5.220 7.296 ( 7.507 -0.000 4.577) 8.792 7.364 ( 16.098 0.000 0.211) 16.100 7.857 ( -19.759 -0.000 1.033) 19.786 8.039 ( -1.892 0.000 -1.951) 2.718 8.130 ( 0.634 0.000 -5.623) 5.659 9.937 ( -8.703 -0.000 1.055) 8.767 10.052 ( 1.386 -0.000 0.256) 1.409 10.551 ( -24.083 -0.000 10.610) 26.316 10.862 ( -7.958 -0.000 0.332) 7.964 12.812 ( 1.029 0.000 -0.810) 1.310 12.913 ( 10.086 0.000 -0.560) 10.102 13.516 ( 12.150 0.000 0.657) 12.167 13.524 ( 12.713 0.000 0.860) 12.742 14.930 ( -0.480 -0.000 2.261) 2.311 15.175 ( -1.928 0.000 -2.101) 2.851 15.329 ( 1.099 0.000 -1.548) 1.898 15.466 ( 12.888 0.000 -1.448) 12.969 16.095 ( -1.837 -0.000 0.892) 2.042 16.407 ( -1.685 -0.000 -0.235) 1.702 16.512 ( 10.237 0.000 -8.090) 13.048 16.758 ( 8.071 0.000 -3.463) 8.782 17.310 ( -12.258 -0.000 0.049) 12.258 17.390 ( -3.979 -0.000 1.854) 4.390 17.722 ( -0.907 0.000 -3.962) 4.064 17.901 ( 14.975 0.000 -1.211) 15.024 ======================= Grid point 108 (46/65) ======================= q-point: ( 0.19 0.56 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( -2.959 -0.000 1.336) 3.246 1.296 ( 21.578 0.000 -0.198) 21.579 1.518 ( 2.558 -0.000 10.817) 11.115 1.922 ( -14.236 0.000 -4.257) 14.859 2.035 ( -3.770 -0.000 2.604) 4.582 2.221 ( -13.350 -0.000 -0.126) 13.351 2.758 ( 10.573 -0.000 4.011) 11.308 3.310 ( 9.552 0.000 -3.464) 10.161 3.484 ( -0.119 0.000 -3.492) 3.494 3.565 ( -0.540 -0.000 4.043) 4.079 3.802 ( 2.984 -0.000 1.175) 3.207 3.843 ( -3.170 0.000 -4.561) 5.555 4.176 ( -18.680 -0.000 0.824) 18.698 4.268 ( 8.091 -0.000 1.385) 8.208 4.371 ( 37.991 0.000 -2.255) 38.058 5.624 ( 2.284 0.000 -0.115) 2.287 6.443 ( -44.053 -0.000 0.637) 44.057 7.473 ( -0.925 -0.000 0.467) 1.036 7.492 ( 4.226 0.000 -0.238) 4.233 7.931 ( -2.703 -0.000 0.501) 2.749 8.286 ( 24.201 0.000 -0.064) 24.201 8.587 ( 21.581 0.000 -0.279) 21.583 9.295 ( -21.089 -0.000 0.461) 21.094 9.621 ( -21.717 -0.000 0.620) 21.726 10.271 ( -1.047 -0.000 2.886) 3.070 10.461 ( -4.975 0.000 -1.724) 5.266 12.875 ( 2.031 0.000 -0.402) 2.070 13.561 ( 17.439 0.000 -0.276) 17.441 14.094 ( -0.082 -0.000 0.900) 0.903 14.290 ( 17.198 0.000 0.365) 17.202 15.085 ( 3.957 -0.000 0.638) 4.008 15.141 ( 12.548 0.000 0.517) 12.558 15.354 ( 2.189 0.000 -2.411) 3.256 16.005 ( -2.153 -0.000 0.523) 2.215 16.095 ( 2.104 0.000 -0.184) 2.112 16.158 ( 7.011 0.000 0.407) 7.023 16.393 ( -28.108 -0.000 0.226) 28.109 16.442 ( -4.253 0.000 -1.578) 4.536 16.781 ( -9.333 -0.000 -0.756) 9.364 17.358 ( 1.024 -0.000 1.708) 1.991 17.524 ( 2.496 0.000 -3.115) 3.991 18.463 ( 8.319 0.000 -0.771) 8.354 ======================= Grid point 119 (47/65) ======================= q-point: ( 0.19 -0.69 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 0.000 7.001 0.000) 7.001 1.777 ( 0.000 -0.115 0.000) 0.115 2.145 ( -0.000 3.873 0.000) 3.873 2.176 ( -0.000 7.042 0.000) 7.042 2.318 ( 0.000 1.960 0.000) 1.960 2.398 ( 0.000 -3.414 0.000) 3.414 3.375 ( 0.000 11.873 0.000) 11.873 3.545 ( -0.000 -1.132 0.000) 1.132 3.627 ( 0.000 0.788 0.000) 0.788 3.687 ( 0.000 1.262 0.000) 1.262 3.847 ( 0.000 2.054 0.000) 2.054 4.112 ( -0.000 10.506 0.000) 10.506 4.315 ( 0.000 1.218 -0.000) 1.218 4.326 ( -0.000 33.838 0.000) 33.838 4.485 ( 0.000 -18.821 0.000) 18.821 5.285 ( -0.001 -1.080 0.000) 1.080 5.310 ( 0.001 -2.709 0.000) 2.709 6.259 ( 0.000 -43.257 0.000) 43.257 8.151 ( 0.000 14.417 0.000) 14.417 8.488 ( -0.000 22.246 0.000) 22.246 8.636 ( 0.000 -8.448 0.000) 8.448 8.915 ( -0.000 2.795 0.000) 2.795 9.109 ( 0.000 -3.461 0.000) 3.461 9.163 ( -0.000 11.842 0.000) 11.842 9.488 ( 0.000 -20.556 0.000) 20.556 9.775 ( 0.000 -15.284 0.000) 15.284 13.781 ( -0.000 19.061 0.000) 19.061 14.108 ( -0.000 3.220 0.000) 3.220 14.143 ( 0.000 3.917 0.000) 3.917 14.544 ( -0.000 -12.378 0.000) 12.378 15.810 ( -0.000 22.008 0.000) 22.008 15.818 ( 0.000 5.534 -0.000) 5.534 15.877 ( 0.000 1.213 0.000) 1.213 15.961 ( -0.000 7.037 0.000) 7.037 16.050 ( 0.000 1.501 0.000) 1.501 16.344 ( -0.000 8.063 0.000) 8.063 16.385 ( 0.000 -0.050 -0.000) 0.050 16.550 ( 0.000 0.413 0.000) 0.413 16.617 ( 0.000 5.341 0.000) 5.341 16.719 ( -0.000 -11.004 0.000) 11.004 16.975 ( 0.000 -11.871 0.000) 11.871 17.444 ( -0.000 -28.087 0.000) 28.087 ======================= Grid point 122 (48/65) ======================= q-point: ( 0.19 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 3.565 20.338 -0.000) 20.648 1.518 ( 52.100 1.213 0.000) 52.114 1.725 ( -0.189 -0.628 0.000) 0.656 1.890 ( 6.744 -17.921 0.000) 19.147 1.913 ( 8.007 19.262 -0.000) 20.860 2.070 ( 3.754 -4.780 0.000) 6.078 2.716 ( -6.693 7.030 -0.000) 9.707 3.506 ( -0.694 -6.390 0.000) 6.428 3.511 ( 0.962 -9.106 0.000) 9.156 3.604 ( 5.342 5.918 -0.000) 7.973 3.752 ( -0.936 3.308 -0.000) 3.438 3.878 ( 4.487 -7.039 0.000) 8.348 3.981 ( -0.669 4.283 -0.000) 4.335 4.268 ( -0.067 0.527 -0.000) 0.531 5.375 ( -1.640 -49.072 0.000) 49.099 5.428 ( -2.399 48.738 -0.000) 48.797 5.441 ( -18.070 -0.416 -0.000) 18.074 7.582 ( 10.139 -0.777 0.000) 10.168 7.631 ( -3.724 -1.960 -0.000) 4.208 7.724 ( -3.580 3.504 -0.000) 5.010 8.816 ( 2.149 -19.760 0.000) 19.877 8.840 ( 2.422 22.901 -0.000) 23.028 9.032 ( -2.492 -20.694 0.000) 20.844 9.080 ( -3.018 21.058 -0.000) 21.274 10.194 ( -7.048 2.185 -0.000) 7.379 10.300 ( -10.043 -1.955 -0.000) 10.232 13.040 ( 12.114 -0.951 0.000) 12.151 13.922 ( 2.921 -12.558 0.000) 12.893 13.967 ( 3.554 14.136 -0.000) 14.576 14.587 ( 7.767 -0.358 0.000) 7.775 15.258 ( 12.834 -1.460 0.000) 12.917 15.287 ( 1.677 3.662 -0.000) 4.028 15.719 ( 3.031 -26.171 0.000) 26.346 15.823 ( 1.294 24.036 -0.000) 24.071 16.021 ( 0.551 -2.298 0.000) 2.363 16.088 ( 3.745 0.327 0.000) 3.759 16.297 ( 1.069 8.459 -0.000) 8.527 16.413 ( 1.694 -9.032 0.000) 9.190 16.653 ( -2.648 -1.180 -0.000) 2.899 17.295 ( -8.184 -0.643 -0.000) 8.209 17.455 ( -8.687 -1.180 -0.000) 8.766 18.427 ( -13.838 -2.758 -0.000) 14.110 ======================= Grid point 127 (49/65) ======================= q-point: ( 0.19 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 4.509 -3.338 0.000) 5.610 1.736 ( 6.684 -7.210 0.000) 9.831 1.930 ( 10.872 6.147 0.000) 12.489 2.180 ( 3.954 7.877 -0.000) 8.814 2.212 ( -3.050 0.382 -0.000) 3.074 2.446 ( -2.404 -3.034 0.000) 3.871 2.744 ( 37.871 1.338 0.000) 37.895 3.320 ( 1.162 -12.913 0.000) 12.965 3.477 ( 10.975 -3.324 0.000) 11.468 3.777 ( -1.838 -3.930 0.000) 4.338 3.831 ( 6.439 3.684 0.000) 7.419 3.925 ( 5.743 2.238 0.000) 6.164 4.107 ( -5.947 1.983 -0.000) 6.269 4.311 ( -1.039 -43.469 0.000) 43.482 4.361 ( 5.474 14.261 -0.000) 15.276 4.927 ( -24.659 -3.553 -0.000) 24.913 6.354 ( -3.522 43.771 -0.000) 43.912 7.118 ( -33.728 2.302 -0.000) 33.807 7.863 ( 15.324 -0.103 0.000) 15.325 7.962 ( 13.330 -4.165 0.000) 13.965 8.480 ( 8.351 -20.054 0.000) 21.723 8.539 ( 1.520 -20.666 0.000) 20.722 9.314 ( -1.466 17.559 -0.000) 17.620 9.395 ( -8.924 17.507 -0.000) 19.650 10.049 ( -11.206 4.553 -0.000) 12.096 10.060 ( -13.775 5.377 -0.000) 14.787 13.335 ( 18.248 -2.624 0.000) 18.436 13.662 ( 3.835 -18.245 0.000) 18.644 14.304 ( 7.625 6.262 0.000) 9.867 14.550 ( 3.148 -11.779 0.000) 12.192 15.270 ( 7.606 -8.450 0.000) 11.369 15.349 ( 9.103 -19.267 0.000) 21.309 15.639 ( 16.740 2.570 0.000) 16.936 15.987 ( -0.907 -8.119 0.000) 8.170 16.101 ( -1.783 1.444 -0.000) 2.294 16.138 ( -5.543 7.568 -0.000) 9.381 16.443 ( 10.552 2.349 0.000) 10.810 16.629 ( 1.369 6.093 -0.000) 6.245 16.715 ( -1.399 12.148 -0.000) 12.228 17.025 ( -14.867 -0.760 -0.000) 14.886 17.340 ( -2.427 13.097 -0.000) 13.320 17.909 ( -23.725 -7.019 -0.000) 24.742 ======================= Grid point 134 (50/65) ======================= q-point: ( 0.19 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 19.099 -7.827 3.889) 21.004 1.406 ( 2.057 -9.769 7.652) 12.579 1.620 ( 45.961 1.840 -1.606) 46.026 1.969 ( 2.736 -1.901 1.645) 3.715 2.277 ( -2.774 -0.409 2.581) 3.811 2.380 ( -1.493 12.304 4.408) 13.155 2.555 ( 0.548 -3.002 3.746) 4.832 2.824 ( -1.348 -41.801 -0.563) 41.827 3.384 ( -1.557 -6.071 -3.845) 7.353 3.428 ( -2.499 -8.384 -4.701) 9.932 3.727 ( 6.032 3.313 2.964) 7.493 3.921 ( -0.612 -4.233 -0.015) 4.277 3.982 ( 3.236 5.668 -3.139) 7.242 4.187 ( -4.325 -4.081 -1.082) 6.044 4.723 ( 3.553 26.058 0.776) 26.310 5.338 ( -19.171 -3.730 -0.495) 19.537 7.244 ( -2.817 32.400 0.738) 32.531 7.497 ( 8.179 -4.724 0.144) 9.447 7.601 ( 8.743 -0.022 1.968) 8.961 7.813 ( -14.155 1.706 0.592) 14.269 7.871 ( 7.490 -19.810 0.433) 21.183 8.137 ( -2.089 -16.221 -3.084) 16.643 9.692 ( -0.576 15.623 0.543) 15.643 9.896 ( -7.764 8.834 -0.611) 11.777 10.279 ( -8.031 9.505 7.380) 14.467 10.528 ( -8.605 10.223 -2.732) 13.639 12.960 ( 11.640 -2.342 -0.730) 11.895 13.220 ( 2.335 -16.752 -0.544) 16.922 13.934 ( 7.188 -15.776 3.063) 17.605 14.047 ( 12.417 -17.924 -1.755) 21.875 15.004 ( 3.626 -1.235 1.021) 3.964 15.128 ( 0.232 -2.250 -1.098) 2.514 15.403 ( 9.380 1.372 -1.125) 9.546 15.751 ( -2.167 -16.577 -0.833) 16.739 16.201 ( 9.209 2.313 1.506) 9.614 16.271 ( 1.223 9.577 0.782) 9.687 16.408 ( -5.785 1.906 -1.967) 6.401 16.739 ( -6.959 -4.594 -3.568) 9.070 17.037 ( 2.084 15.929 -0.430) 16.071 17.301 ( -7.237 2.706 0.997) 7.791 17.547 ( 3.987 9.900 -1.290) 10.750 18.094 ( -11.189 -13.090 -1.562) 17.291 ======================= Grid point 139 (51/65) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -1.395 -0.000 -0.000) 1.395 1.395 ( -21.868 -0.000 -0.000) 21.868 1.754 ( 2.257 0.000 0.000) 2.257 1.807 ( -24.299 -0.000 -0.000) 24.299 1.810 ( 23.958 0.000 0.000) 23.958 2.032 ( 2.717 0.000 0.000) 2.717 2.800 ( -8.748 -0.000 -0.000) 8.748 3.498 ( 9.547 0.000 0.000) 9.547 3.524 ( 6.298 0.000 0.000) 6.298 3.534 ( -6.223 -0.000 -0.000) 6.223 3.772 ( -3.889 -0.000 -0.000) 3.889 3.820 ( 7.316 0.000 0.000) 7.316 3.982 ( -1.437 -0.000 -0.000) 1.437 4.274 ( -2.071 -0.000 -0.000) 2.071 5.393 ( 49.493 0.000 0.000) 49.493 5.455 ( -48.703 -0.000 -0.000) 48.703 5.651 ( 0.190 0.000 0.000) 0.190 7.471 ( 0.534 0.000 0.000) 0.534 7.529 ( -0.556 -0.000 -0.000) 0.556 7.894 ( -0.917 -0.000 -0.000) 0.917 8.793 ( 23.439 0.000 0.000) 23.439 8.814 ( -24.208 -0.000 -0.000) 24.208 9.060 ( 21.557 0.000 0.000) 21.557 9.113 ( -24.613 -0.000 -0.000) 24.613 10.271 ( -2.037 -0.000 -0.000) 2.037 10.412 ( 1.896 0.000 0.000) 1.896 12.904 ( 0.804 0.000 0.000) 0.804 13.890 ( 12.787 0.000 0.000) 12.787 13.926 ( -13.911 -0.000 -0.000) 13.911 14.491 ( -0.810 -0.000 -0.000) 0.810 15.104 ( 0.404 0.000 0.000) 0.404 15.280 ( -4.886 -0.000 -0.000) 4.886 15.684 ( 27.708 0.000 0.000) 27.708 15.811 ( -24.519 -0.000 -0.000) 24.519 15.998 ( 2.162 0.000 0.000) 2.162 16.061 ( 0.268 0.000 0.000) 0.268 16.288 ( -6.415 -0.000 -0.000) 6.415 16.398 ( 8.906 0.000 0.000) 8.906 16.683 ( 1.153 0.000 0.000) 1.153 17.385 ( 0.108 0.000 0.000) 0.108 17.551 ( 2.088 0.000 0.000) 2.088 18.578 ( 2.901 0.000 0.000) 2.901 ======================= Grid point 141 (52/65) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 0.000 -0.000 11.782) 11.782 0.566 ( 0.000 -0.000 11.782) 11.782 1.189 ( -0.000 0.000 -2.050) 2.050 1.189 ( -0.000 0.000 -2.050) 2.050 1.361 ( 0.000 -0.000 28.469) 28.469 2.433 ( -0.000 0.000 -3.653) 3.653 2.433 ( -0.000 0.000 -3.653) 3.653 2.725 ( 0.000 -0.000 1.738) 1.738 3.433 ( -0.000 0.000 -0.793) 0.793 3.496 ( 0.000 -0.000 6.127) 6.127 3.496 ( 0.000 -0.000 6.127) 6.127 3.872 ( -0.000 0.000 -3.643) 3.643 4.176 ( -0.000 0.000 -3.907) 3.907 4.176 ( -0.000 0.000 -3.907) 3.907 5.336 ( 0.000 -0.000 2.312) 2.312 5.571 ( -0.000 0.000 -1.961) 1.961 7.174 ( 0.000 -0.000 0.196) 0.196 7.174 ( 0.000 -0.000 0.196) 0.196 7.189 ( 0.000 -0.000 6.379) 6.379 8.054 ( -0.000 0.000 -5.354) 5.354 8.073 ( 0.000 -0.000 0.347) 0.347 8.145 ( -0.000 0.000 -4.468) 4.468 10.031 ( 0.000 -0.000 1.117) 1.117 10.031 ( 0.000 -0.000 1.117) 1.117 10.924 ( 0.000 -0.000 1.549) 1.549 10.954 ( 0.000 -0.000 1.132) 1.132 12.800 ( -0.000 0.000 -0.561) 0.561 12.805 ( -0.000 0.000 -0.682) 0.682 13.381 ( 0.000 -0.000 0.534) 0.534 13.381 ( 0.000 -0.000 0.534) 0.534 14.936 ( 0.000 -0.000 2.547) 2.547 15.199 ( -0.000 0.000 -2.224) 2.224 15.316 ( -0.000 0.000 -1.585) 1.585 15.316 ( -0.000 0.000 -1.585) 1.585 16.115 ( 0.000 -0.000 0.919) 0.919 16.115 ( 0.000 -0.000 0.919) 0.919 16.489 ( 0.000 -0.000 2.466) 2.466 16.755 ( -0.000 0.000 -2.544) 2.544 17.442 ( 0.000 -0.000 0.021) 0.021 17.442 ( 0.000 -0.000 0.021) 0.021 17.570 ( 0.000 -0.000 3.421) 3.421 17.853 ( -0.000 0.000 -2.001) 2.001 ======================= Grid point 142 (53/65) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 2.805 -0.000 6.959) 7.503 1.036 ( 1.316 0.000 -3.742) 3.967 1.399 ( 9.357 -0.000 9.749) 13.513 1.952 ( 3.599 -0.000 1.575) 3.929 2.341 ( -10.444 -0.000 5.202) 11.668 2.377 ( -2.430 0.000 -0.843) 2.572 2.533 ( 3.898 -0.000 4.256) 5.771 2.839 ( 40.640 0.000 -0.830) 40.648 3.391 ( 15.335 0.000 -3.513) 15.732 3.562 ( -3.666 0.000 -5.392) 6.520 3.583 ( -1.290 -0.000 5.309) 5.464 3.932 ( 3.890 -0.000 0.794) 3.971 3.937 ( -5.155 0.000 -4.910) 7.119 4.238 ( 3.809 0.000 -0.777) 3.887 4.682 ( -26.555 -0.000 0.612) 26.562 5.562 ( 3.314 0.000 -0.304) 3.328 7.276 ( -31.973 -0.000 0.882) 31.985 7.372 ( 5.212 0.000 0.212) 5.216 7.500 ( -1.182 -0.000 2.374) 2.652 7.787 ( 22.312 0.000 0.093) 22.313 7.978 ( -0.498 0.000 -0.747) 0.897 8.178 ( 14.497 0.000 -2.469) 14.706 9.691 ( -15.958 -0.000 0.626) 15.970 9.987 ( -9.780 -0.000 -0.140) 9.781 10.370 ( -11.277 -0.000 7.065) 13.307 10.628 ( -10.400 0.000 -2.253) 10.641 12.828 ( 2.088 0.000 -0.623) 2.179 13.193 ( 16.385 0.000 -0.308) 16.388 13.878 ( 19.463 0.000 0.533) 19.470 13.886 ( 16.773 0.000 0.997) 16.803 14.962 ( 0.377 -0.000 1.564) 1.609 15.100 ( -0.374 0.000 -1.622) 1.665 15.326 ( 1.311 0.000 -1.170) 1.758 15.782 ( 17.703 0.000 -0.691) 17.717 16.060 ( -2.788 -0.000 0.528) 2.837 16.273 ( -8.734 -0.000 0.256) 8.738 16.473 ( 1.044 0.000 -2.565) 2.770 16.895 ( 4.421 0.000 -2.447) 5.053 16.939 ( -22.344 -0.000 0.112) 22.344 17.352 ( -3.087 -0.000 3.043) 4.334 17.528 ( -3.826 0.000 -4.443) 5.863 18.219 ( 14.457 0.000 -0.957) 14.488 ======================= Grid point 157 (54/65) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( -1.588 -1.588 0.000) 2.246 1.754 ( 1.588 1.588 0.000) 2.246 2.233 ( -3.304 -3.304 0.000) 4.673 2.233 ( 3.304 3.304 0.000) 4.673 2.343 ( -4.244 -4.244 0.000) 6.002 2.343 ( 4.244 4.244 0.000) 6.002 3.483 ( -2.147 -2.147 0.000) 3.036 3.483 ( 2.147 2.147 0.000) 3.036 3.666 ( -1.458 -1.458 0.000) 2.062 3.666 ( 1.458 1.458 0.000) 2.062 4.021 ( -7.808 -7.808 0.000) 11.041 4.021 ( 7.808 7.808 0.000) 11.041 4.318 ( -0.158 -0.158 0.000) 0.224 4.318 ( 0.158 0.158 0.000) 0.224 5.228 ( -15.088 -15.088 0.000) 21.338 5.228 ( 15.088 15.088 0.000) 21.338 5.332 ( -17.318 -17.318 0.000) 24.491 5.332 ( 17.318 17.318 0.000) 24.491 8.427 ( -7.656 -7.656 0.000) 10.827 8.427 ( 7.656 7.656 0.000) 10.827 8.916 ( -7.124 -7.124 0.000) 10.074 8.916 ( 7.124 7.124 0.000) 10.074 9.090 ( -5.871 -5.871 0.000) 8.303 9.090 ( 5.871 5.871 0.000) 8.303 9.450 ( -9.963 -9.963 0.000) 14.090 9.450 ( 9.963 9.963 0.000) 14.090 14.107 ( -4.471 -4.471 0.000) 6.323 14.107 ( 4.471 4.471 0.000) 6.323 14.255 ( -7.385 -7.385 0.000) 10.444 14.255 ( 7.385 7.385 0.000) 10.444 15.878 ( -0.693 -0.693 0.000) 0.980 15.878 ( 0.693 0.693 0.000) 0.980 16.054 ( -0.712 -0.712 0.000) 1.007 16.054 ( 0.712 0.712 0.000) 1.007 16.239 ( -10.159 -10.159 0.000) 14.368 16.239 ( 10.159 10.159 0.000) 14.368 16.467 ( -1.792 -1.792 0.000) 2.534 16.467 ( 1.792 1.792 0.000) 2.534 16.736 ( -2.891 -2.891 0.000) 4.089 16.736 ( 2.891 2.891 0.000) 4.089 16.902 ( -12.093 -12.093 0.000) 17.102 16.902 ( 12.093 12.093 -0.000) 17.102 ======================= Grid point 162 (55/65) ======================= q-point: ( 0.25 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 14.029 -18.677 0.000) 23.359 1.540 ( 47.164 1.412 0.000) 47.185 1.684 ( 4.461 -3.841 0.000) 5.887 1.829 ( 1.429 13.103 -0.000) 13.181 2.106 ( 2.703 9.805 -0.000) 10.171 2.251 ( 1.797 10.145 -0.000) 10.303 2.718 ( -7.772 -5.312 -0.000) 9.414 3.288 ( 1.510 -12.579 0.000) 12.669 3.390 ( -1.286 -3.954 0.000) 4.158 3.714 ( 5.537 4.002 0.000) 6.831 3.806 ( -0.724 -4.040 0.000) 4.104 3.819 ( 3.661 3.192 0.000) 4.857 4.206 ( -1.023 13.079 -0.000) 13.119 4.269 ( 0.947 3.948 -0.000) 4.060 4.330 ( -0.761 -45.337 0.000) 45.343 5.408 ( -18.540 -2.783 -0.000) 18.748 6.422 ( -2.501 43.980 -0.000) 44.051 7.579 ( 0.596 -3.019 0.000) 3.077 7.586 ( 9.731 1.247 0.000) 9.811 7.784 ( -7.636 2.122 -0.000) 7.926 8.338 ( 4.812 -22.985 0.000) 23.483 8.557 ( -1.955 -22.659 0.000) 22.743 9.312 ( 0.870 20.435 -0.000) 20.454 9.558 ( -5.931 21.013 -0.000) 21.834 10.243 ( -6.583 3.185 -0.000) 7.313 10.322 ( -9.795 4.110 -0.000) 10.623 13.004 ( 11.922 -2.303 0.000) 12.142 13.589 ( 2.719 -17.638 0.000) 17.846 14.162 ( 5.170 1.987 0.000) 5.539 14.391 ( 8.268 -16.311 0.000) 18.287 15.192 ( 5.188 -3.820 0.000) 6.442 15.201 ( 4.740 -18.755 0.000) 19.344 15.349 ( 6.282 2.377 0.000) 6.717 16.007 ( -0.717 -4.109 0.000) 4.171 16.122 ( 0.199 3.536 -0.000) 3.542 16.224 ( 7.911 -5.825 0.000) 9.825 16.267 ( -6.483 13.313 -0.000) 14.807 16.546 ( 5.658 14.716 -0.000) 15.767 16.754 ( -1.584 9.894 -0.000) 10.020 17.290 ( -9.174 0.455 -0.000) 9.186 17.424 ( -4.257 -0.759 -0.000) 4.324 18.311 ( -13.409 -8.309 -0.000) 15.775 ======================= Grid point 166 (56/65) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 6.589 -12.297 0.000) 13.952 1.544 ( 12.297 -6.589 0.000) 13.952 2.079 ( -3.632 -7.583 0.000) 8.408 2.079 ( 7.583 3.632 0.000) 8.408 2.443 ( -11.569 2.051 0.000) 11.749 2.443 ( -2.051 11.569 0.000) 11.749 2.782 ( -1.972 -41.311 0.000) 41.358 2.782 ( 41.311 1.972 0.000) 41.358 3.405 ( 3.294 -14.566 0.000) 14.934 3.405 ( 14.566 -3.294 0.000) 14.934 3.887 ( -1.036 -4.240 0.000) 4.365 3.887 ( 4.240 1.036 0.000) 4.365 4.044 ( -6.506 -4.610 0.000) 7.974 4.044 ( 4.610 6.506 0.000) 7.974 4.831 ( -25.273 -4.816 -0.000) 25.728 4.831 ( 4.816 25.273 -0.000) 25.728 7.182 ( -32.743 3.544 -0.000) 32.935 7.182 ( -3.544 32.743 -0.000) 32.935 7.822 ( 6.225 -8.554 0.000) 10.579 7.822 ( 8.554 -6.225 0.000) 10.579 8.137 ( 9.627 -15.762 0.000) 18.470 8.137 ( 15.762 -9.627 0.000) 18.470 9.646 ( -12.869 6.745 -0.000) 14.529 9.646 ( -6.745 12.869 -0.000) 14.529 10.219 ( -10.452 9.814 -0.000) 14.337 10.219 ( -9.814 10.452 -0.000) 14.337 13.272 ( 3.090 -17.638 0.000) 17.907 13.272 ( 17.638 -3.090 0.000) 17.907 14.254 ( 11.692 -13.183 0.000) 17.621 14.254 ( 13.183 -11.692 0.000) 17.621 15.115 ( 2.606 -5.941 0.000) 6.487 15.115 ( 5.941 -2.606 0.000) 6.487 15.691 ( -2.409 -16.369 0.000) 16.545 15.691 ( 16.369 2.409 0.000) 16.545 16.230 ( -7.659 2.435 -0.000) 8.037 16.230 ( -2.435 7.659 -0.000) 8.037 16.538 ( -4.657 -10.435 0.000) 11.427 16.538 ( 10.435 4.657 0.000) 11.427 17.032 ( -15.666 1.110 -0.000) 15.705 17.032 ( -1.110 15.666 -0.000) 15.705 17.727 ( -18.877 -8.773 -0.000) 20.816 17.727 ( 8.773 18.877 -0.000) 20.816 ======================= Grid point 174 (57/65) ======================= q-point: ( 0.25 0.50 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 8.516 -8.516 6.587) 13.726 1.094 ( 9.972 -9.972 4.725) 14.873 1.637 ( 18.049 -18.049 -0.691) 25.535 1.690 ( 21.584 -21.584 -2.902) 30.661 2.014 ( 6.927 -6.927 15.187) 18.073 2.291 ( -1.383 1.383 -1.434) 2.425 2.482 ( 3.838 -3.838 0.788) 5.485 2.623 ( -5.014 5.014 2.122) 7.402 3.289 ( -0.813 0.813 -1.722) 2.071 3.468 ( -5.368 5.368 -4.216) 8.684 3.781 ( 0.418 -0.418 1.336) 1.461 3.825 ( 3.779 -3.779 2.326) 5.829 4.091 ( 0.378 -0.378 -3.388) 3.430 4.096 ( -0.470 0.470 -2.652) 2.734 5.185 ( -8.641 8.641 2.960) 12.574 5.315 ( -8.551 8.551 -2.727) 12.397 7.394 ( 8.327 -8.327 0.901) 11.810 7.397 ( 6.947 -6.947 1.509) 9.940 7.558 ( 9.798 -9.798 5.261) 14.821 7.843 ( -6.004 6.004 -2.910) 8.975 7.848 ( -9.942 9.942 1.468) 14.136 7.953 ( -0.822 0.822 -6.534) 6.636 9.947 ( -5.320 5.320 0.841) 7.571 9.974 ( -3.790 3.790 -0.400) 5.375 10.557 ( -13.465 13.465 7.638) 20.517 10.750 ( -9.223 9.223 -1.794) 13.166 12.915 ( 5.994 -5.994 -0.487) 8.490 12.921 ( 6.273 -6.273 -0.787) 8.906 13.637 ( 10.475 -10.475 1.907) 14.936 13.697 ( 13.242 -13.242 -0.676) 18.739 14.999 ( 0.675 -0.675 2.580) 2.751 15.117 ( -0.701 0.701 -2.550) 2.736 15.421 ( 5.573 -5.573 -0.867) 7.928 15.432 ( 5.591 -5.591 -1.234) 8.003 16.217 ( 3.157 -3.157 2.443) 5.089 16.381 ( 4.875 -4.875 -6.045) 9.169 16.459 ( -3.809 3.809 2.728) 6.038 16.596 ( -2.147 2.147 -3.624) 4.728 17.309 ( -5.400 5.400 1.049) 7.709 17.356 ( -4.491 4.491 -0.937) 6.421 17.766 ( -1.712 1.712 0.727) 2.528 17.818 ( 4.733 -4.733 -2.098) 7.014 ======================= Grid point 175 (58/65) ======================= q-point: ( 0.31 -0.31 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -4.482 -0.000 -0.000) 4.482 1.293 ( 22.285 0.000 0.000) 22.285 1.689 ( 4.617 0.000 0.000) 4.617 1.815 ( -13.588 -0.000 -0.000) 13.588 2.076 ( -10.305 -0.000 -0.000) 10.305 2.220 ( -13.154 -0.000 -0.000) 13.154 2.806 ( 7.917 0.000 0.000) 7.917 3.270 ( 12.390 0.000 0.000) 12.390 3.441 ( -0.024 -0.000 -0.000) 0.024 3.627 ( -2.194 -0.000 -0.000) 2.194 3.776 ( -2.078 -0.000 -0.000) 2.078 3.816 ( 2.710 0.000 0.000) 2.710 4.185 ( -18.365 -0.000 -0.000) 18.365 4.290 ( 0.910 0.000 0.000) 0.910 4.339 ( 46.060 0.000 0.000) 46.060 5.623 ( 2.351 0.000 0.000) 2.351 6.450 ( -44.078 -0.000 -0.000) 44.078 7.479 ( -1.421 -0.000 -0.000) 1.421 7.488 ( 4.038 0.000 0.000) 4.038 7.937 ( -2.579 -0.000 -0.000) 2.579 8.285 ( 24.098 0.000 0.000) 24.098 8.584 ( 22.659 0.000 0.000) 22.659 9.300 ( -21.191 -0.000 -0.000) 21.191 9.625 ( -22.552 -0.000 -0.000) 22.552 10.314 ( -2.870 -0.000 -0.000) 2.870 10.433 ( -4.017 -0.000 -0.000) 4.017 12.870 ( 2.213 0.000 0.000) 2.213 13.558 ( 17.428 0.000 0.000) 17.428 14.104 ( -0.369 -0.000 -0.000) 0.369 14.294 ( 17.034 0.000 0.000) 17.034 15.091 ( 0.709 0.000 0.000) 0.709 15.151 ( 18.410 0.000 0.000) 18.410 15.324 ( -0.279 -0.000 -0.000) 0.279 16.010 ( -2.061 -0.000 -0.000) 2.061 16.093 ( 1.905 0.000 0.000) 1.905 16.163 ( 8.093 0.000 0.000) 8.093 16.396 ( -28.085 -0.000 -0.000) 28.085 16.423 ( -4.390 -0.000 -0.000) 4.390 16.772 ( -8.731 -0.000 -0.000) 8.731 17.390 ( -0.841 -0.000 -0.000) 0.841 17.475 ( 4.893 0.000 0.000) 4.893 18.456 ( 8.724 0.000 0.000) 8.724 ======================= Grid point 178 (59/65) ======================= q-point: ( 0.31 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( -1.641 -0.000 9.117) 9.263 1.086 ( -3.122 0.000 -4.171) 5.210 1.094 ( 18.029 -0.000 6.601) 19.200 1.681 ( 37.935 0.000 -1.444) 37.963 1.980 ( 10.510 -0.000 17.973) 20.821 2.376 ( 2.053 0.000 -0.628) 2.147 2.380 ( 1.043 0.000 -1.856) 2.129 2.657 ( -3.323 0.000 -2.567) 4.199 3.319 ( -6.187 -0.000 0.491) 6.207 3.613 ( -1.258 -0.000 5.466) 5.609 3.651 ( -3.240 0.000 -4.369) 5.439 3.831 ( 6.020 -0.000 1.860) 6.301 4.040 ( -3.942 0.000 -4.399) 5.907 4.143 ( 4.513 0.000 -2.867) 5.347 5.200 ( -19.609 -0.000 1.312) 19.653 5.502 ( 1.593 0.000 -1.075) 1.922 7.238 ( 5.165 0.000 0.480) 5.187 7.368 ( 16.095 0.000 0.146) 16.096 7.432 ( 4.664 -0.000 7.635) 8.947 7.857 ( -10.703 0.000 -2.829) 11.070 7.908 ( -4.463 0.000 -6.104) 7.561 8.081 ( -0.877 0.000 -0.329) 0.937 9.958 ( -8.813 -0.000 0.742) 8.844 10.058 ( -0.027 -0.000 0.226) 0.228 10.724 ( -18.052 -0.000 5.728) 18.939 10.859 ( -9.749 -0.000 -0.788) 9.781 12.796 ( 0.807 0.000 -0.567) 0.986 12.902 ( 10.188 0.000 -0.393) 10.196 13.529 ( 12.334 0.000 0.462) 12.342 13.541 ( 13.205 0.000 0.623) 13.219 14.987 ( -1.222 -0.000 2.821) 3.075 15.122 ( -1.460 0.000 -2.709) 3.077 15.299 ( 1.130 0.000 -1.070) 1.556 15.437 ( 13.208 0.000 -1.088) 13.253 16.112 ( -1.885 -0.000 0.579) 1.973 16.339 ( 12.191 0.000 -3.173) 12.597 16.474 ( -7.644 -0.000 1.073) 7.719 16.704 ( 5.851 0.000 -1.824) 6.129 17.311 ( -12.202 -0.000 0.041) 12.203 17.429 ( -2.158 -0.000 1.532) 2.647 17.658 ( -5.426 0.000 -2.086) 5.813 17.894 ( 13.456 0.000 0.101) 13.456 ======================= Grid point 201 (60/65) ======================= q-point: (-0.69 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 17.837 -6.759 0.000) 19.075 1.496 ( 0.981 -11.798 0.000) 11.839 1.601 ( 46.347 1.107 0.000) 46.361 1.974 ( 2.472 3.251 -0.000) 4.084 2.310 ( -2.469 -3.112 0.000) 3.972 2.436 ( 0.698 15.228 -0.000) 15.244 2.610 ( -0.574 -3.147 0.000) 3.199 2.815 ( -1.030 -38.967 0.000) 38.981 3.339 ( -6.336 -0.935 -0.000) 6.404 3.362 ( 1.050 -17.527 0.000) 17.559 3.782 ( 6.134 2.681 0.000) 6.694 3.898 ( 1.365 0.572 0.000) 1.480 3.952 ( 2.216 2.388 -0.000) 3.258 4.175 ( -4.826 -4.893 0.000) 6.872 4.732 ( 3.792 26.344 -0.000) 26.615 5.332 ( -19.435 -4.085 -0.000) 19.860 7.252 ( -2.856 32.697 -0.000) 32.822 7.499 ( 7.724 -4.444 0.000) 8.911 7.626 ( 8.257 2.036 0.000) 8.505 7.819 ( -13.124 0.988 -0.000) 13.161 7.878 ( 8.235 -18.872 0.000) 20.591 8.098 ( -2.469 -19.565 0.000) 19.720 9.698 ( -0.392 15.654 -0.000) 15.659 9.888 ( -8.594 8.484 -0.000) 12.076 10.392 ( -6.619 12.085 -0.000) 13.780 10.469 ( -10.103 9.362 -0.000) 13.774 12.951 ( 11.590 -2.392 0.000) 11.834 13.214 ( 2.148 -16.842 0.000) 16.978 13.996 ( 8.987 -15.258 0.000) 17.708 14.001 ( 10.351 -18.379 0.000) 21.093 15.017 ( 3.142 -0.237 0.000) 3.151 15.114 ( 0.674 -3.306 0.000) 3.374 15.390 ( 9.490 1.497 0.000) 9.608 15.741 ( -2.240 -16.743 0.000) 16.892 16.219 ( 9.382 3.081 0.000) 9.874 16.281 ( 3.314 9.874 -0.000) 10.416 16.384 ( -5.580 0.360 -0.000) 5.592 16.700 ( -8.957 -5.761 -0.000) 10.649 17.032 ( 2.147 16.330 -0.000) 16.470 17.313 ( -9.729 1.492 -0.000) 9.843 17.530 ( 7.710 11.431 -0.000) 13.788 18.079 ( -12.097 -13.217 0.000) 17.917 ======================= Grid point 211 (61/65) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( -5.307 -0.000 -0.000) 5.307 0.956 ( 8.232 0.000 0.000) 8.232 1.515 ( 12.659 0.000 0.000) 12.659 1.951 ( -2.890 -0.000 -0.000) 2.890 2.367 ( -1.903 -0.000 -0.000) 1.903 2.426 ( -15.552 -0.000 -0.000) 15.552 2.578 ( 10.614 0.000 0.000) 10.614 2.826 ( 37.398 0.000 0.000) 37.398 3.353 ( 18.565 0.000 0.000) 18.565 3.492 ( -3.645 -0.000 -0.000) 3.645 3.659 ( -1.300 -0.000 -0.000) 1.300 3.866 ( -5.572 -0.000 -0.000) 5.572 3.942 ( 2.547 0.000 0.000) 2.547 4.229 ( 4.722 0.000 0.000) 4.722 4.689 ( -26.628 -0.000 -0.000) 26.628 5.558 ( 3.480 0.000 0.000) 3.480 7.286 ( -33.435 -0.000 -0.000) 33.435 7.374 ( 6.274 0.000 0.000) 6.274 7.531 ( -3.687 -0.000 -0.000) 3.687 7.788 ( 22.253 0.000 0.000) 22.253 7.965 ( 2.934 0.000 0.000) 2.934 8.151 ( 14.618 0.000 0.000) 14.618 9.698 ( -16.035 -0.000 -0.000) 16.035 9.984 ( -9.112 -0.000 -0.000) 9.112 10.468 ( -13.413 -0.000 -0.000) 13.413 10.585 ( -10.154 -0.000 -0.000) 10.154 12.821 ( 2.134 0.000 0.000) 2.134 13.190 ( 16.426 0.000 0.000) 16.426 13.884 ( 19.442 0.000 0.000) 19.442 13.897 ( 16.933 0.000 0.000) 16.933 14.984 ( -0.443 -0.000 -0.000) 0.443 15.078 ( 0.472 0.000 0.000) 0.472 15.313 ( 1.123 0.000 0.000) 1.123 15.774 ( 18.033 0.000 0.000) 18.033 16.065 ( -2.820 -0.000 -0.000) 2.820 16.275 ( -9.148 -0.000 -0.000) 9.148 16.444 ( 2.094 0.000 0.000) 2.094 16.869 ( 4.933 0.000 0.000) 4.933 16.940 ( -22.288 -0.000 -0.000) 22.288 17.420 ( -1.719 -0.000 -0.000) 1.719 17.445 ( -5.580 -0.000 -0.000) 5.580 18.211 ( 14.075 0.000 0.000) 14.075 ======================= Grid point 215 (62/65) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 0.000 -0.000 9.518) 9.518 0.800 ( 0.000 -0.000 9.518) 9.518 1.123 ( -0.000 0.000 -4.144) 4.144 1.123 ( -0.000 0.000 -4.144) 4.144 1.931 ( 0.000 -0.000 23.653) 23.653 2.365 ( -0.000 0.000 -2.337) 2.337 2.365 ( -0.000 0.000 -2.337) 2.337 2.663 ( -0.000 0.000 -8.188) 8.188 3.477 ( 0.000 -0.000 4.953) 4.953 3.627 ( 0.000 -0.000 5.385) 5.385 3.627 ( 0.000 -0.000 5.385) 5.385 3.768 ( -0.000 0.000 -5.965) 5.965 4.084 ( -0.000 0.000 -4.070) 4.070 4.084 ( -0.000 0.000 -4.070) 4.070 5.393 ( 0.000 -0.000 2.896) 2.896 5.521 ( -0.000 0.000 -2.647) 2.647 7.178 ( 0.000 -0.000 0.134) 0.134 7.178 ( 0.000 -0.000 0.134) 0.134 7.364 ( 0.000 -0.000 9.596) 9.596 7.853 ( -0.000 0.000 -11.325) 11.325 8.081 ( 0.000 -0.000 0.412) 0.412 8.104 ( -0.000 0.000 -0.787) 0.787 10.053 ( 0.000 -0.000 0.786) 0.786 10.053 ( 0.000 -0.000 0.786) 0.786 10.956 ( 0.000 -0.000 1.294) 1.294 10.974 ( 0.000 -0.000 0.566) 0.566 12.789 ( -0.000 0.000 -0.381) 0.381 12.791 ( -0.000 0.000 -0.494) 0.494 13.392 ( 0.000 -0.000 0.394) 0.394 13.392 ( 0.000 -0.000 0.394) 0.394 14.999 ( 0.000 -0.000 3.213) 3.213 15.141 ( -0.000 0.000 -2.990) 2.990 15.285 ( -0.000 0.000 -1.086) 1.086 15.285 ( -0.000 0.000 -1.086) 1.086 16.132 ( 0.000 -0.000 0.598) 0.598 16.132 ( 0.000 -0.000 0.598) 0.598 16.551 ( 0.000 -0.000 3.134) 3.134 16.693 ( -0.000 0.000 -3.098) 3.098 17.442 ( 0.000 -0.000 0.019) 0.019 17.442 ( 0.000 -0.000 0.019) 0.019 17.649 ( 0.000 -0.000 3.783) 3.783 17.800 ( -0.000 0.000 -2.866) 2.866 ======================= Grid point 244 (63/65) ======================= q-point: ( 0.38 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( -1.379 -17.818 0.000) 17.871 1.147 ( 17.818 1.379 0.000) 17.871 1.639 ( -1.512 -43.245 0.000) 43.272 1.639 ( 43.245 1.512 0.000) 43.272 2.237 ( -0.086 -1.245 0.000) 1.248 2.237 ( 1.245 0.086 0.000) 1.248 2.563 ( 2.673 -3.135 0.000) 4.120 2.563 ( 3.135 -2.673 0.000) 4.120 3.342 ( -9.105 2.566 0.000) 9.460 3.342 ( -2.566 9.105 0.000) 9.460 3.832 ( -1.707 -5.461 0.000) 5.722 3.832 ( 5.461 1.707 0.000) 5.722 4.055 ( -4.491 -5.648 0.000) 7.215 4.055 ( 5.648 4.491 0.000) 7.215 5.251 ( -19.940 -2.748 -0.000) 20.129 5.251 ( 2.748 19.940 -0.000) 20.129 7.408 ( 3.515 -12.826 0.000) 13.299 7.408 ( 12.826 -3.515 0.000) 13.299 7.709 ( 1.045 -9.146 0.000) 9.205 7.709 ( 9.146 -1.045 0.000) 9.205 7.877 ( -17.753 -0.136 -0.000) 17.753 7.877 ( 0.136 17.753 -0.000) 17.753 9.963 ( -8.875 0.758 -0.000) 8.907 9.963 ( -0.758 8.875 -0.000) 8.907 10.685 ( -11.583 10.661 -0.000) 15.742 10.685 ( -10.661 11.583 -0.000) 15.742 12.911 ( 1.275 -10.829 0.000) 10.904 12.911 ( 10.829 -1.275 0.000) 10.904 13.674 ( 11.751 -12.072 0.000) 16.847 13.674 ( 12.072 -11.751 0.000) 16.847 15.058 ( -1.149 -1.041 0.000) 1.550 15.058 ( 1.041 1.149 0.000) 1.550 15.414 ( -0.834 -12.063 0.000) 12.091 15.414 ( 12.063 0.834 0.000) 12.091 16.280 ( -1.533 -10.120 0.000) 10.236 16.280 ( 10.120 1.533 0.000) 10.236 16.523 ( -11.172 -4.071 -0.000) 11.891 16.523 ( 4.071 11.172 -0.000) 11.891 17.333 ( -10.391 -0.074 -0.000) 10.392 17.333 ( 0.074 10.391 -0.000) 10.392 17.786 ( -9.896 -12.741 0.000) 16.132 17.786 ( 12.741 9.896 0.000) 16.132 ======================= Grid point 249 (64/65) ======================= q-point: ( 0.44 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -1.939 -0.000 -0.000) 1.939 0.998 ( -3.325 -0.000 -0.000) 3.325 1.173 ( 17.267 0.000 0.000) 17.267 1.656 ( 41.416 0.000 0.000) 41.416 2.212 ( 0.116 0.000 0.000) 0.116 2.359 ( 1.508 0.000 0.000) 1.508 2.420 ( 4.208 0.000 0.000) 4.208 2.542 ( 5.032 0.000 0.000) 5.032 3.355 ( -12.433 -0.000 -0.000) 12.433 3.573 ( -3.620 -0.000 -0.000) 3.620 3.685 ( -1.007 -0.000 -0.000) 1.007 3.863 ( 6.055 0.000 0.000) 6.055 3.980 ( -4.442 -0.000 -0.000) 4.442 4.107 ( 5.950 0.000 0.000) 5.950 5.215 ( -20.691 -0.000 -0.000) 20.691 5.489 ( 2.675 0.000 0.000) 2.675 7.243 ( 5.388 0.000 0.000) 5.388 7.370 ( 16.095 0.000 0.000) 16.095 7.571 ( -2.484 -0.000 -0.000) 2.484 7.728 ( 11.610 0.000 0.000) 11.610 7.882 ( -19.137 -0.000 -0.000) 19.137 8.079 ( -0.872 -0.000 -0.000) 0.872 9.966 ( -8.858 -0.000 -0.000) 8.858 10.060 ( -0.579 -0.000 -0.000) 0.579 10.804 ( -14.636 -0.000 -0.000) 14.636 10.832 ( -11.494 -0.000 -0.000) 11.494 12.790 ( 0.717 0.000 0.000) 0.717 12.898 ( 10.232 0.000 0.000) 10.232 13.534 ( 12.403 0.000 0.000) 12.403 13.548 ( 13.409 0.000 0.000) 13.409 15.038 ( -2.883 -0.000 -0.000) 2.883 15.072 ( 0.088 0.000 0.000) 0.088 15.286 ( 1.138 0.000 0.000) 1.138 15.424 ( 13.290 0.000 0.000) 13.290 16.118 ( -1.905 -0.000 -0.000) 1.905 16.306 ( 11.177 0.000 0.000) 11.177 16.490 ( -10.065 -0.000 -0.000) 10.065 16.682 ( 6.780 0.000 0.000) 6.780 17.311 ( -12.178 -0.000 -0.000) 12.178 17.448 ( -0.527 -0.000 -0.000) 0.527 17.633 ( -8.489 -0.000 -0.000) 8.489 17.896 ( 13.810 0.000 0.000) 13.810 ======================= Grid point 287 (65/65) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 8.58e-05 8.58e-05 8.58e-05 8.58e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( -0.000 0.000 -0.000) 0.000 0.948 ( -0.000 0.000 -0.000) 0.000 1.034 ( 0.000 -0.000 0.000) 0.000 1.034 ( 0.000 -0.000 0.000) 0.000 2.338 ( 0.000 -0.000 0.000) 0.000 2.338 ( 0.000 -0.000 0.000) 0.000 2.380 ( -0.000 0.000 -17.225) 17.225 2.380 ( 0.000 -0.000 17.225) 17.225 3.620 ( -0.000 0.000 -7.284) 7.284 3.620 ( 0.000 -0.000 7.284) 7.284 3.696 ( 0.000 -0.000 0.000) 0.000 3.696 ( 0.000 -0.000 0.000) 0.000 4.030 ( -0.000 0.000 -0.000) 0.000 4.030 ( -0.000 0.000 -0.000) 0.000 5.458 ( -0.000 0.000 -2.991) 2.991 5.458 ( 0.000 -0.000 2.991) 2.991 7.179 ( 0.000 -0.000 0.000) 0.000 7.179 ( 0.000 -0.000 0.000) 0.000 7.598 ( -0.000 0.000 -11.591) 11.591 7.598 ( 0.000 -0.000 11.591) 11.591 8.091 ( -0.000 0.000 -0.497) 0.497 8.091 ( 0.000 -0.000 0.497) 0.497 10.062 ( 0.000 -0.000 0.000) 0.000 10.062 ( 0.000 -0.000 0.000) 0.000 10.976 ( -0.000 0.000 -0.431) 0.431 10.976 ( 0.000 -0.000 0.431) 0.431 12.785 ( -0.000 0.000 -0.052) 0.052 12.785 ( 0.000 -0.000 0.052) 0.052 13.396 ( 0.000 -0.000 0.000) 0.000 13.396 ( 0.000 -0.000 0.000) 0.000 15.072 ( -0.000 0.000 -3.350) 3.350 15.072 ( 0.000 -0.000 3.350) 3.350 15.273 ( 0.000 -0.000 0.000) 0.000 15.273 ( 0.000 -0.000 0.000) 0.000 16.139 ( 0.000 -0.000 0.000) 0.000 16.139 ( 0.000 -0.000 0.000) 0.000 16.622 ( -0.000 0.000 -3.315) 3.315 16.622 ( 0.000 -0.000 3.315) 3.315 17.442 ( 0.000 -0.000 0.000) 0.000 17.442 ( 0.000 -0.000 0.000) 0.000 17.730 ( -0.000 0.000 -3.514) 3.514 17.730 ( 0.000 -0.000 3.514) 3.514 =================== 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 3/21504 10.0 120.304 120.304 103.884 -0.000 0.000 0.000 3/21504 20.0 120.024 120.024 40.554 -0.000 0.000 0.000 3/21504 30.0 99.155 99.155 22.370 -0.000 0.000 0.000 3/21504 40.0 80.100 80.100 14.898 -0.000 0.000 0.000 3/21504 50.0 67.447 67.447 11.079 -0.000 0.000 0.000 3/21504 60.0 58.782 58.782 8.804 -0.000 0.000 0.000 3/21504 70.0 52.369 52.369 7.300 -0.000 0.000 0.000 3/21504 80.0 47.315 47.315 6.232 -0.000 0.000 0.000 3/21504 90.0 43.163 43.163 5.435 -0.000 0.000 0.000 3/21504 100.0 39.662 39.662 4.817 -0.000 0.000 0.000 3/21504 110.0 36.658 36.658 4.325 -0.000 0.000 0.000 3/21504 120.0 34.052 34.052 3.924 -0.000 0.000 0.000 3/21504 130.0 31.769 31.769 3.591 -0.000 0.000 0.000 3/21504 140.0 29.757 29.757 3.310 -0.000 0.000 0.000 3/21504 150.0 27.971 27.971 3.070 -0.000 0.000 0.000 3/21504 160.0 26.378 26.378 2.862 -0.000 0.000 0.000 3/21504 170.0 24.950 24.950 2.681 -0.000 0.000 0.000 3/21504 180.0 23.663 23.663 2.522 -0.000 0.000 0.000 3/21504 190.0 22.498 22.498 2.381 -0.000 0.000 0.000 3/21504 200.0 21.439 21.439 2.255 -0.000 0.000 0.000 3/21504 210.0 20.473 20.473 2.142 -0.000 0.000 0.000 3/21504 220.0 19.589 19.589 2.040 -0.000 0.000 0.000 3/21504 230.0 18.777 18.777 1.947 -0.000 0.000 0.000 3/21504 240.0 18.028 18.028 1.862 -0.000 0.000 0.000 3/21504 250.0 17.336 17.336 1.785 -0.000 0.000 0.000 3/21504 260.0 16.694 16.694 1.714 -0.000 0.000 0.000 3/21504 270.0 16.098 16.098 1.648 -0.000 0.000 0.000 3/21504 280.0 15.542 15.542 1.587 -0.000 0.000 0.000 3/21504 290.0 15.023 15.023 1.531 -0.000 0.000 0.000 3/21504 300.0 14.538 14.538 1.479 -0.000 0.000 0.000 3/21504 310.0 14.082 14.082 1.430 -0.000 0.000 0.000 3/21504 320.0 13.654 13.654 1.384 -0.000 0.000 0.000 3/21504 330.0 13.251 13.251 1.341 -0.000 0.000 0.000 3/21504 340.0 12.871 12.871 1.301 -0.000 0.000 0.000 3/21504 350.0 12.512 12.512 1.263 -0.000 0.000 0.000 3/21504 360.0 12.172 12.172 1.227 -0.000 0.000 0.000 3/21504 370.0 11.850 11.850 1.193 -0.000 0.000 0.000 3/21504 380.0 11.545 11.545 1.161 -0.000 0.000 0.000 3/21504 390.0 11.255 11.255 1.131 -0.000 0.000 0.000 3/21504 400.0 10.979 10.979 1.103 -0.000 0.000 0.000 3/21504 410.0 10.717 10.717 1.075 -0.000 0.000 0.000 3/21504 420.0 10.466 10.466 1.049 -0.000 0.000 0.000 3/21504 430.0 10.227 10.227 1.025 -0.000 0.000 0.000 3/21504 440.0 9.998 9.998 1.001 -0.000 0.000 0.000 3/21504 450.0 9.780 9.780 0.979 -0.000 0.000 0.000 3/21504 460.0 9.571 9.571 0.957 -0.000 0.000 0.000 3/21504 470.0 9.370 9.370 0.936 -0.000 0.000 0.000 3/21504 480.0 9.178 9.178 0.917 -0.000 0.000 0.000 3/21504 490.0 8.993 8.993 0.898 -0.000 0.000 0.000 3/21504 500.0 8.816 8.816 0.880 -0.000 0.000 0.000 3/21504 510.0 8.646 8.646 0.862 -0.000 0.000 0.000 3/21504 520.0 8.481 8.481 0.846 -0.000 0.000 0.000 3/21504 530.0 8.324 8.324 0.830 -0.000 0.000 0.000 3/21504 540.0 8.171 8.171 0.814 -0.000 0.000 0.000 3/21504 550.0 8.025 8.025 0.799 -0.000 0.000 0.000 3/21504 560.0 7.883 7.883 0.785 -0.000 0.000 0.000 3/21504 570.0 7.746 7.746 0.771 -0.000 0.000 0.000 3/21504 580.0 7.614 7.614 0.758 -0.000 0.000 0.000 3/21504 590.0 7.487 7.487 0.745 -0.000 0.000 0.000 3/21504 600.0 7.363 7.363 0.732 -0.000 0.000 0.000 3/21504 610.0 7.244 7.244 0.720 -0.000 0.000 0.000 3/21504 620.0 7.128 7.128 0.708 -0.000 0.000 0.000 3/21504 630.0 7.016 7.016 0.697 -0.000 0.000 0.000 3/21504 640.0 6.908 6.908 0.686 -0.000 0.000 0.000 3/21504 650.0 6.802 6.802 0.676 -0.000 0.000 0.000 3/21504 660.0 6.700 6.700 0.665 -0.000 0.000 0.000 3/21504 670.0 6.601 6.601 0.655 -0.000 0.000 0.000 3/21504 680.0 6.505 6.505 0.646 -0.000 0.000 0.000 3/21504 690.0 6.412 6.412 0.636 -0.000 0.000 0.000 3/21504 700.0 6.321 6.321 0.627 -0.000 0.000 0.000 3/21504 710.0 6.233 6.233 0.618 -0.000 0.000 0.000 3/21504 720.0 6.147 6.147 0.610 -0.000 0.000 0.000 3/21504 730.0 6.063 6.063 0.601 -0.000 0.000 0.000 3/21504 740.0 5.982 5.982 0.593 -0.000 0.000 0.000 3/21504 750.0 5.903 5.903 0.585 -0.000 0.000 0.000 3/21504 760.0 5.826 5.826 0.577 -0.000 0.000 0.000 3/21504 770.0 5.751 5.751 0.570 -0.000 0.000 0.000 3/21504 780.0 5.678 5.678 0.563 -0.000 0.000 0.000 3/21504 790.0 5.606 5.606 0.555 -0.000 0.000 0.000 3/21504 800.0 5.537 5.537 0.548 -0.000 0.000 0.000 3/21504 810.0 5.469 5.469 0.542 -0.000 0.000 0.000 3/21504 820.0 5.403 5.403 0.535 -0.000 0.000 0.000 3/21504 830.0 5.338 5.338 0.529 -0.000 0.000 0.000 3/21504 840.0 5.275 5.275 0.522 -0.000 0.000 0.000 3/21504 850.0 5.213 5.213 0.516 -0.000 0.000 0.000 3/21504 860.0 5.153 5.153 0.510 -0.000 0.000 0.000 3/21504 870.0 5.094 5.094 0.504 -0.000 0.000 0.000 3/21504 880.0 5.037 5.037 0.498 -0.000 0.000 0.000 3/21504 890.0 4.980 4.980 0.493 -0.000 0.000 0.000 3/21504 900.0 4.925 4.925 0.487 -0.000 0.000 0.000 3/21504 910.0 4.872 4.872 0.482 -0.000 0.000 0.000 3/21504 920.0 4.819 4.819 0.477 -0.000 0.000 0.000 3/21504 930.0 4.767 4.767 0.472 -0.000 0.000 0.000 3/21504 940.0 4.717 4.717 0.467 -0.000 0.000 0.000 3/21504 950.0 4.668 4.668 0.462 -0.000 0.000 0.000 3/21504 960.0 4.619 4.619 0.457 -0.000 0.000 0.000 3/21504 970.0 4.572 4.572 0.452 -0.000 0.000 0.000 3/21504 980.0 4.526 4.526 0.448 -0.000 0.000 0.000 3/21504 990.0 4.480 4.480 0.443 -0.000 0.000 0.000 3/21504 1000.0 4.436 4.436 0.439 -0.000 0.000 0.000 3/21504 Thermal conductivity related properties were written into "kappa-m4816.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:27:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|