----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:40:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.072726975000000 2.072726975000000 7.142322390000000 b 2.072726975000000 -2.072726975000000 7.142322390000000 c 2.072726975000000 2.072726975000000 -7.142322390000000 Atomic positions (fractional): *1 O 0.13855088809882 0.13855088809882 0.00000000000000 15.999 2 O 0.86144911190118 0.86144911190118 0.00000000000000 15.999 *3 Rb 0.33351480568496 0.33351480568496 0.00000000000000 85.468 4 Rb 0.66648519431504 0.66648519431504 0.00000000000000 85.468 *5 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.145453950000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.145453950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.284644780000001 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.13855088809882 15.999 > 1 2 O 0.50000000000000 0.50000000000000 0.36144911190118 15.999 > 2 3 O 0.50000000000000 0.50000000000000 0.63855088809882 15.999 > 1 4 O 0.00000000000000 0.00000000000000 0.86144911190118 15.999 > 2 *5 Rb 0.00000000000000 0.00000000000000 0.33351480568496 85.468 > 3 6 Rb 0.50000000000000 0.50000000000000 0.16648519431504 85.468 > 4 7 Rb 0.50000000000000 0.50000000000000 0.83351480568495 85.468 > 3 8 Rb 0.00000000000000 0.00000000000000 0.66648519431505 85.468 > 4 *9 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 5 10 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.436361850000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.436361850000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.284644780000001 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.13855088809882 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.13855088809882 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.13855088809882 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.13855088809882 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.13855088809882 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.13855088809882 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.13855088809882 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.13855088809882 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.13855088809882 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.36144911190118 15.999 > 2 11 O 0.50000000000000 0.16666666666667 0.36144911190118 15.999 > 2 12 O 0.83333333333333 0.16666666666667 0.36144911190118 15.999 > 2 13 O 0.16666666666667 0.50000000000000 0.36144911190118 15.999 > 2 14 O 0.50000000000000 0.50000000000000 0.36144911190118 15.999 > 2 15 O 0.83333333333333 0.50000000000000 0.36144911190118 15.999 > 2 16 O 0.16666666666667 0.83333333333333 0.36144911190118 15.999 > 2 17 O 0.50000000000000 0.83333333333333 0.36144911190118 15.999 > 2 18 O 0.83333333333333 0.83333333333333 0.36144911190118 15.999 > 2 19 O 0.16666666666667 0.16666666666667 0.63855088809882 15.999 > 1 20 O 0.50000000000000 0.16666666666667 0.63855088809882 15.999 > 1 21 O 0.83333333333333 0.16666666666667 0.63855088809882 15.999 > 1 22 O 0.16666666666667 0.50000000000000 0.63855088809882 15.999 > 1 23 O 0.50000000000000 0.50000000000000 0.63855088809882 15.999 > 1 24 O 0.83333333333333 0.50000000000000 0.63855088809882 15.999 > 1 25 O 0.16666666666667 0.83333333333333 0.63855088809882 15.999 > 1 26 O 0.50000000000000 0.83333333333333 0.63855088809882 15.999 > 1 27 O 0.83333333333333 0.83333333333333 0.63855088809882 15.999 > 1 28 O 0.00000000000000 0.00000000000000 0.86144911190118 15.999 > 2 29 O 0.33333333333333 0.00000000000000 0.86144911190118 15.999 > 2 30 O 0.66666666666667 0.00000000000000 0.86144911190118 15.999 > 2 31 O 0.00000000000000 0.33333333333333 0.86144911190118 15.999 > 2 32 O 0.33333333333333 0.33333333333333 0.86144911190118 15.999 > 2 33 O 0.66666666666667 0.33333333333333 0.86144911190118 15.999 > 2 34 O 0.00000000000000 0.66666666666667 0.86144911190118 15.999 > 2 35 O 0.33333333333333 0.66666666666667 0.86144911190118 15.999 > 2 36 O 0.66666666666667 0.66666666666667 0.86144911190118 15.999 > 2 *37 Rb 0.00000000000000 0.00000000000000 0.33351480568496 85.468 > 3 38 Rb 0.33333333333333 0.00000000000000 0.33351480568496 85.468 > 3 39 Rb 0.66666666666667 0.00000000000000 0.33351480568496 85.468 > 3 40 Rb 0.00000000000000 0.33333333333333 0.33351480568496 85.468 > 3 41 Rb 0.33333333333333 0.33333333333333 0.33351480568496 85.468 > 3 42 Rb 0.66666666666667 0.33333333333333 0.33351480568496 85.468 > 3 43 Rb 0.00000000000000 0.66666666666667 0.33351480568496 85.468 > 3 44 Rb 0.33333333333333 0.66666666666667 0.33351480568496 85.468 > 3 45 Rb 0.66666666666667 0.66666666666667 0.33351480568496 85.468 > 3 46 Rb 0.16666666666667 0.16666666666667 0.16648519431504 85.468 > 4 47 Rb 0.50000000000000 0.16666666666667 0.16648519431504 85.468 > 4 48 Rb 0.83333333333333 0.16666666666667 0.16648519431504 85.468 > 4 49 Rb 0.16666666666667 0.50000000000000 0.16648519431504 85.468 > 4 50 Rb 0.50000000000000 0.50000000000000 0.16648519431504 85.468 > 4 51 Rb 0.83333333333333 0.50000000000000 0.16648519431504 85.468 > 4 52 Rb 0.16666666666667 0.83333333333333 0.16648519431504 85.468 > 4 53 Rb 0.50000000000000 0.83333333333333 0.16648519431504 85.468 > 4 54 Rb 0.83333333333333 0.83333333333333 0.16648519431504 85.468 > 4 55 Rb 0.16666666666667 0.16666666666667 0.83351480568495 85.468 > 3 56 Rb 0.50000000000000 0.16666666666667 0.83351480568495 85.468 > 3 57 Rb 0.83333333333333 0.16666666666667 0.83351480568495 85.468 > 3 58 Rb 0.16666666666667 0.50000000000000 0.83351480568495 85.468 > 3 59 Rb 0.50000000000000 0.50000000000000 0.83351480568495 85.468 > 3 60 Rb 0.83333333333333 0.50000000000000 0.83351480568495 85.468 > 3 61 Rb 0.16666666666667 0.83333333333333 0.83351480568495 85.468 > 3 62 Rb 0.50000000000000 0.83333333333333 0.83351480568495 85.468 > 3 63 Rb 0.83333333333333 0.83333333333333 0.83351480568495 85.468 > 3 64 Rb 0.00000000000000 0.00000000000000 0.66648519431505 85.468 > 4 65 Rb 0.33333333333333 0.00000000000000 0.66648519431505 85.468 > 4 66 Rb 0.66666666666667 0.00000000000000 0.66648519431505 85.468 > 4 67 Rb 0.00000000000000 0.33333333333333 0.66648519431505 85.468 > 4 68 Rb 0.33333333333333 0.33333333333333 0.66648519431505 85.468 > 4 69 Rb 0.66666666666667 0.33333333333333 0.66648519431505 85.468 > 4 70 Rb 0.00000000000000 0.66666666666667 0.66648519431505 85.468 > 4 71 Rb 0.33333333333333 0.66666666666667 0.66648519431505 85.468 > 4 72 Rb 0.66666666666667 0.66666666666667 0.66648519431505 85.468 > 4 *73 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 5 74 Hg 0.33333333333333 0.00000000000000 0.00000000000000 200.590 > 5 75 Hg 0.66666666666667 0.00000000000000 0.00000000000000 200.590 > 5 76 Hg 0.00000000000000 0.33333333333333 0.00000000000000 200.590 > 5 77 Hg 0.33333333333333 0.33333333333333 0.00000000000000 200.590 > 5 78 Hg 0.66666666666667 0.33333333333333 0.00000000000000 200.590 > 5 79 Hg 0.00000000000000 0.66666666666667 0.00000000000000 200.590 > 5 80 Hg 0.33333333333333 0.66666666666667 0.00000000000000 200.590 > 5 81 Hg 0.66666666666667 0.66666666666667 0.00000000000000 200.590 > 5 82 Hg 0.16666666666667 0.16666666666667 0.50000000000000 200.590 > 5 83 Hg 0.50000000000000 0.16666666666667 0.50000000000000 200.590 > 5 84 Hg 0.83333333333333 0.16666666666667 0.50000000000000 200.590 > 5 85 Hg 0.16666666666667 0.50000000000000 0.50000000000000 200.590 > 5 86 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 5 87 Hg 0.83333333333333 0.50000000000000 0.50000000000000 200.590 > 5 88 Hg 0.16666666666667 0.83333333333333 0.50000000000000 200.590 > 5 89 Hg 0.50000000000000 0.83333333333333 0.50000000000000 200.590 > 5 90 Hg 0.83333333333333 0.83333333333333 0.50000000000000 200.590 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8763057 0.0000000 0.0000000 0.0000000 2.8763057 0.0000000 0.0000000 0.0000000 3.6668978 -------------------------- Born effective charges -------------------------- 1 O -1.2111436 0.0000000 0.0000000 0.0000000 -1.2111436 0.0000000 0.0000000 0.0000000 -2.4869507 2 O -1.2111436 0.0000000 0.0000000 0.0000000 -1.2111436 0.0000000 0.0000000 0.0000000 -2.4869507 3 Rb 1.2338848 0.0000000 0.0000000 0.0000000 1.2338848 0.0000000 0.0000000 0.0000000 1.2996293 4 Rb 1.2338848 0.0000000 0.0000000 0.0000000 1.2338848 0.0000000 0.0000000 0.0000000 1.2996293 5 Hg -0.0454825 0.0000000 0.0000000 0.0000000 -0.0454825 0.0000000 0.0000000 0.0000000 2.3746427 ---------------------------------------------------------------------------- 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: 270/270 Permutation basis: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 192 Number of blocks in projector: 192 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 54 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 16 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (192, 186), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (16, 16), data: True |-- (48, 48), data: True |-- (54, 51), data: True |-- (72, 69), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.080 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.084 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 270/270 Permutation basis: 2562/2562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 192 Number of blocks in projector: 192 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 54 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 16 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (192, 186), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (16, 16), data: True |-- (48, 48), data: True |-- (54, 51), data: True |-- (72, 69), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 20:40:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:40:07]------------------------- 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): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.072726975000000 2.072726975000000 7.142322390000000 b 2.072726975000000 -2.072726975000000 7.142322390000000 c 2.072726975000000 2.072726975000000 -7.142322390000000 Atomic positions (fractional): 1 O 0.13855088809882 0.13855088809882 0.00000000000000 15.999 2 O 0.86144911190118 0.86144911190118 0.00000000000000 15.999 3 Rb 0.33351480568496 0.33351480568496 0.00000000000000 85.468 4 Rb 0.66648519431504 0.66648519431504 0.00000000000000 85.468 5 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.436361850000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.436361850000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.284644780000001 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.13855088809882 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.13855088809882 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.13855088809882 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.13855088809882 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.13855088809882 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.13855088809882 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.13855088809882 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.13855088809882 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.13855088809882 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.36144911190118 15.999 > 10 11 O 0.50000000000000 0.16666666666667 0.36144911190118 15.999 > 10 12 O 0.83333333333333 0.16666666666667 0.36144911190118 15.999 > 10 13 O 0.16666666666667 0.50000000000000 0.36144911190118 15.999 > 10 14 O 0.50000000000000 0.50000000000000 0.36144911190118 15.999 > 10 15 O 0.83333333333333 0.50000000000000 0.36144911190118 15.999 > 10 16 O 0.16666666666667 0.83333333333333 0.36144911190118 15.999 > 10 17 O 0.50000000000000 0.83333333333333 0.36144911190118 15.999 > 10 18 O 0.83333333333333 0.83333333333333 0.36144911190118 15.999 > 10 19 O 0.16666666666667 0.16666666666667 0.63855088809882 15.999 > 1 20 O 0.50000000000000 0.16666666666667 0.63855088809882 15.999 > 1 21 O 0.83333333333333 0.16666666666667 0.63855088809882 15.999 > 1 22 O 0.16666666666667 0.50000000000000 0.63855088809882 15.999 > 1 23 O 0.50000000000000 0.50000000000000 0.63855088809882 15.999 > 1 24 O 0.83333333333333 0.50000000000000 0.63855088809882 15.999 > 1 25 O 0.16666666666667 0.83333333333333 0.63855088809882 15.999 > 1 26 O 0.50000000000000 0.83333333333333 0.63855088809882 15.999 > 1 27 O 0.83333333333333 0.83333333333333 0.63855088809882 15.999 > 1 28 O 0.00000000000000 0.00000000000000 0.86144911190118 15.999 > 10 29 O 0.33333333333333 0.00000000000000 0.86144911190118 15.999 > 10 30 O 0.66666666666667 0.00000000000000 0.86144911190118 15.999 > 10 31 O 0.00000000000000 0.33333333333333 0.86144911190118 15.999 > 10 32 O 0.33333333333333 0.33333333333333 0.86144911190118 15.999 > 10 33 O 0.66666666666667 0.33333333333333 0.86144911190118 15.999 > 10 34 O 0.00000000000000 0.66666666666667 0.86144911190118 15.999 > 10 35 O 0.33333333333333 0.66666666666667 0.86144911190118 15.999 > 10 36 O 0.66666666666667 0.66666666666667 0.86144911190118 15.999 > 10 37 Rb 0.00000000000000 0.00000000000000 0.33351480568496 85.468 > 37 38 Rb 0.33333333333333 0.00000000000000 0.33351480568496 85.468 > 37 39 Rb 0.66666666666667 0.00000000000000 0.33351480568496 85.468 > 37 40 Rb 0.00000000000000 0.33333333333333 0.33351480568496 85.468 > 37 41 Rb 0.33333333333333 0.33333333333333 0.33351480568496 85.468 > 37 42 Rb 0.66666666666667 0.33333333333333 0.33351480568496 85.468 > 37 43 Rb 0.00000000000000 0.66666666666667 0.33351480568496 85.468 > 37 44 Rb 0.33333333333333 0.66666666666667 0.33351480568496 85.468 > 37 45 Rb 0.66666666666667 0.66666666666667 0.33351480568496 85.468 > 37 46 Rb 0.16666666666667 0.16666666666667 0.16648519431504 85.468 > 46 47 Rb 0.50000000000000 0.16666666666667 0.16648519431504 85.468 > 46 48 Rb 0.83333333333333 0.16666666666667 0.16648519431504 85.468 > 46 49 Rb 0.16666666666667 0.50000000000000 0.16648519431504 85.468 > 46 50 Rb 0.50000000000000 0.50000000000000 0.16648519431504 85.468 > 46 51 Rb 0.83333333333333 0.50000000000000 0.16648519431504 85.468 > 46 52 Rb 0.16666666666667 0.83333333333333 0.16648519431504 85.468 > 46 53 Rb 0.50000000000000 0.83333333333333 0.16648519431504 85.468 > 46 54 Rb 0.83333333333333 0.83333333333333 0.16648519431504 85.468 > 46 55 Rb 0.16666666666667 0.16666666666667 0.83351480568495 85.468 > 37 56 Rb 0.50000000000000 0.16666666666667 0.83351480568495 85.468 > 37 57 Rb 0.83333333333333 0.16666666666667 0.83351480568495 85.468 > 37 58 Rb 0.16666666666667 0.50000000000000 0.83351480568495 85.468 > 37 59 Rb 0.50000000000000 0.50000000000000 0.83351480568495 85.468 > 37 60 Rb 0.83333333333333 0.50000000000000 0.83351480568495 85.468 > 37 61 Rb 0.16666666666667 0.83333333333333 0.83351480568495 85.468 > 37 62 Rb 0.50000000000000 0.83333333333333 0.83351480568495 85.468 > 37 63 Rb 0.83333333333333 0.83333333333333 0.83351480568495 85.468 > 37 64 Rb 0.00000000000000 0.00000000000000 0.66648519431505 85.468 > 46 65 Rb 0.33333333333333 0.00000000000000 0.66648519431505 85.468 > 46 66 Rb 0.66666666666667 0.00000000000000 0.66648519431505 85.468 > 46 67 Rb 0.00000000000000 0.33333333333333 0.66648519431505 85.468 > 46 68 Rb 0.33333333333333 0.33333333333333 0.66648519431505 85.468 > 46 69 Rb 0.66666666666667 0.33333333333333 0.66648519431505 85.468 > 46 70 Rb 0.00000000000000 0.66666666666667 0.66648519431505 85.468 > 46 71 Rb 0.33333333333333 0.66666666666667 0.66648519431505 85.468 > 46 72 Rb 0.66666666666667 0.66666666666667 0.66648519431505 85.468 > 46 73 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 73 74 Hg 0.33333333333333 0.00000000000000 0.00000000000000 200.590 > 73 75 Hg 0.66666666666667 0.00000000000000 0.00000000000000 200.590 > 73 76 Hg 0.00000000000000 0.33333333333333 0.00000000000000 200.590 > 73 77 Hg 0.33333333333333 0.33333333333333 0.00000000000000 200.590 > 73 78 Hg 0.66666666666667 0.33333333333333 0.00000000000000 200.590 > 73 79 Hg 0.00000000000000 0.66666666666667 0.00000000000000 200.590 > 73 80 Hg 0.33333333333333 0.66666666666667 0.00000000000000 200.590 > 73 81 Hg 0.66666666666667 0.66666666666667 0.00000000000000 200.590 > 73 82 Hg 0.16666666666667 0.16666666666667 0.50000000000000 200.590 > 73 83 Hg 0.50000000000000 0.16666666666667 0.50000000000000 200.590 > 73 84 Hg 0.83333333333333 0.16666666666667 0.50000000000000 200.590 > 73 85 Hg 0.16666666666667 0.50000000000000 0.50000000000000 200.590 > 73 86 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 73 87 Hg 0.83333333333333 0.50000000000000 0.50000000000000 200.590 > 73 88 Hg 0.16666666666667 0.83333333333333 0.50000000000000 200.590 > 73 89 Hg 0.50000000000000 0.83333333333333 0.50000000000000 200.590 > 73 90 Hg 0.83333333333333 0.83333333333333 0.50000000000000 200.590 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8763057 0.0000000 0.0000000 0.0000000 2.8763057 0.0000000 0.0000000 0.0000000 3.6668978 -------------------------- Born effective charges -------------------------- 1 O -1.2111436 0.0000000 0.0000000 0.0000000 -1.2111436 0.0000000 0.0000000 0.0000000 -2.4869507 2 O -1.2111436 0.0000000 0.0000000 0.0000000 -1.2111436 0.0000000 0.0000000 0.0000000 -2.4869507 3 Rb 1.2338848 0.0000000 0.0000000 0.0000000 1.2338848 0.0000000 0.0000000 0.0000000 1.2996293 4 Rb 1.2338848 0.0000000 0.0000000 0.0000000 1.2338848 0.0000000 0.0000000 0.0000000 1.2996293 5 Hg -0.0454825 0.0000000 0.0000000 0.0000000 -0.0454825 0.0000000 0.0000000 0.0000000 2.3746427 ---------------------------------------------------------------------------- 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[ 37, 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zyy) -0.00000000 (zyy) -0.00000000 (zyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:40:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:40:11]------------------------- 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): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.072726975000000 2.072726975000000 7.142322390000000 b 2.072726975000000 -2.072726975000000 7.142322390000000 c 2.072726975000000 2.072726975000000 -7.142322390000000 Atomic positions (fractional): 1 O 0.13855088809882 0.13855088809882 0.00000000000000 15.999 2 O 0.86144911190118 0.86144911190118 0.00000000000000 15.999 3 Rb 0.33351480568496 0.33351480568496 0.00000000000000 85.468 4 Rb 0.66648519431504 0.66648519431504 0.00000000000000 85.468 5 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.436361850000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.436361850000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.284644780000001 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.13855088809882 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.13855088809882 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.13855088809882 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.13855088809882 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.13855088809882 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.13855088809882 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.13855088809882 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.13855088809882 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.13855088809882 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.36144911190118 15.999 > 10 11 O 0.50000000000000 0.16666666666667 0.36144911190118 15.999 > 10 12 O 0.83333333333333 0.16666666666667 0.36144911190118 15.999 > 10 13 O 0.16666666666667 0.50000000000000 0.36144911190118 15.999 > 10 14 O 0.50000000000000 0.50000000000000 0.36144911190118 15.999 > 10 15 O 0.83333333333333 0.50000000000000 0.36144911190118 15.999 > 10 16 O 0.16666666666667 0.83333333333333 0.36144911190118 15.999 > 10 17 O 0.50000000000000 0.83333333333333 0.36144911190118 15.999 > 10 18 O 0.83333333333333 0.83333333333333 0.36144911190118 15.999 > 10 19 O 0.16666666666667 0.16666666666667 0.63855088809882 15.999 > 1 20 O 0.50000000000000 0.16666666666667 0.63855088809882 15.999 > 1 21 O 0.83333333333333 0.16666666666667 0.63855088809882 15.999 > 1 22 O 0.16666666666667 0.50000000000000 0.63855088809882 15.999 > 1 23 O 0.50000000000000 0.50000000000000 0.63855088809882 15.999 > 1 24 O 0.83333333333333 0.50000000000000 0.63855088809882 15.999 > 1 25 O 0.16666666666667 0.83333333333333 0.63855088809882 15.999 > 1 26 O 0.50000000000000 0.83333333333333 0.63855088809882 15.999 > 1 27 O 0.83333333333333 0.83333333333333 0.63855088809882 15.999 > 1 28 O 0.00000000000000 0.00000000000000 0.86144911190118 15.999 > 10 29 O 0.33333333333333 0.00000000000000 0.86144911190118 15.999 > 10 30 O 0.66666666666667 0.00000000000000 0.86144911190118 15.999 > 10 31 O 0.00000000000000 0.33333333333333 0.86144911190118 15.999 > 10 32 O 0.33333333333333 0.33333333333333 0.86144911190118 15.999 > 10 33 O 0.66666666666667 0.33333333333333 0.86144911190118 15.999 > 10 34 O 0.00000000000000 0.66666666666667 0.86144911190118 15.999 > 10 35 O 0.33333333333333 0.66666666666667 0.86144911190118 15.999 > 10 36 O 0.66666666666667 0.66666666666667 0.86144911190118 15.999 > 10 37 Rb 0.00000000000000 0.00000000000000 0.33351480568496 85.468 > 37 38 Rb 0.33333333333333 0.00000000000000 0.33351480568496 85.468 > 37 39 Rb 0.66666666666667 0.00000000000000 0.33351480568496 85.468 > 37 40 Rb 0.00000000000000 0.33333333333333 0.33351480568496 85.468 > 37 41 Rb 0.33333333333333 0.33333333333333 0.33351480568496 85.468 > 37 42 Rb 0.66666666666667 0.33333333333333 0.33351480568496 85.468 > 37 43 Rb 0.00000000000000 0.66666666666667 0.33351480568496 85.468 > 37 44 Rb 0.33333333333333 0.66666666666667 0.33351480568496 85.468 > 37 45 Rb 0.66666666666667 0.66666666666667 0.33351480568496 85.468 > 37 46 Rb 0.16666666666667 0.16666666666667 0.16648519431504 85.468 > 46 47 Rb 0.50000000000000 0.16666666666667 0.16648519431504 85.468 > 46 48 Rb 0.83333333333333 0.16666666666667 0.16648519431504 85.468 > 46 49 Rb 0.16666666666667 0.50000000000000 0.16648519431504 85.468 > 46 50 Rb 0.50000000000000 0.50000000000000 0.16648519431504 85.468 > 46 51 Rb 0.83333333333333 0.50000000000000 0.16648519431504 85.468 > 46 52 Rb 0.16666666666667 0.83333333333333 0.16648519431504 85.468 > 46 53 Rb 0.50000000000000 0.83333333333333 0.16648519431504 85.468 > 46 54 Rb 0.83333333333333 0.83333333333333 0.16648519431504 85.468 > 46 55 Rb 0.16666666666667 0.16666666666667 0.83351480568495 85.468 > 37 56 Rb 0.50000000000000 0.16666666666667 0.83351480568495 85.468 > 37 57 Rb 0.83333333333333 0.16666666666667 0.83351480568495 85.468 > 37 58 Rb 0.16666666666667 0.50000000000000 0.83351480568495 85.468 > 37 59 Rb 0.50000000000000 0.50000000000000 0.83351480568495 85.468 > 37 60 Rb 0.83333333333333 0.50000000000000 0.83351480568495 85.468 > 37 61 Rb 0.16666666666667 0.83333333333333 0.83351480568495 85.468 > 37 62 Rb 0.50000000000000 0.83333333333333 0.83351480568495 85.468 > 37 63 Rb 0.83333333333333 0.83333333333333 0.83351480568495 85.468 > 37 64 Rb 0.00000000000000 0.00000000000000 0.66648519431505 85.468 > 46 65 Rb 0.33333333333333 0.00000000000000 0.66648519431505 85.468 > 46 66 Rb 0.66666666666667 0.00000000000000 0.66648519431505 85.468 > 46 67 Rb 0.00000000000000 0.33333333333333 0.66648519431505 85.468 > 46 68 Rb 0.33333333333333 0.33333333333333 0.66648519431505 85.468 > 46 69 Rb 0.66666666666667 0.33333333333333 0.66648519431505 85.468 > 46 70 Rb 0.00000000000000 0.66666666666667 0.66648519431505 85.468 > 46 71 Rb 0.33333333333333 0.66666666666667 0.66648519431505 85.468 > 46 72 Rb 0.66666666666667 0.66666666666667 0.66648519431505 85.468 > 46 73 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 73 74 Hg 0.33333333333333 0.00000000000000 0.00000000000000 200.590 > 73 75 Hg 0.66666666666667 0.00000000000000 0.00000000000000 200.590 > 73 76 Hg 0.00000000000000 0.33333333333333 0.00000000000000 200.590 > 73 77 Hg 0.33333333333333 0.33333333333333 0.00000000000000 200.590 > 73 78 Hg 0.66666666666667 0.33333333333333 0.00000000000000 200.590 > 73 79 Hg 0.00000000000000 0.66666666666667 0.00000000000000 200.590 > 73 80 Hg 0.33333333333333 0.66666666666667 0.00000000000000 200.590 > 73 81 Hg 0.66666666666667 0.66666666666667 0.00000000000000 200.590 > 73 82 Hg 0.16666666666667 0.16666666666667 0.50000000000000 200.590 > 73 83 Hg 0.50000000000000 0.16666666666667 0.50000000000000 200.590 > 73 84 Hg 0.83333333333333 0.16666666666667 0.50000000000000 200.590 > 73 85 Hg 0.16666666666667 0.50000000000000 0.50000000000000 200.590 > 73 86 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 73 87 Hg 0.83333333333333 0.50000000000000 0.50000000000000 200.590 > 73 88 Hg 0.16666666666667 0.83333333333333 0.50000000000000 200.590 > 73 89 Hg 0.50000000000000 0.83333333333333 0.50000000000000 200.590 > 73 90 Hg 0.83333333333333 0.83333333333333 0.50000000000000 200.590 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8763057 0.0000000 0.0000000 0.0000000 2.8763057 0.0000000 0.0000000 0.0000000 3.6668978 -------------------------- Born effective charges -------------------------- 1 O -1.2111436 0.0000000 0.0000000 0.0000000 -1.2111436 0.0000000 0.0000000 0.0000000 -2.4869507 2 O -1.2111436 0.0000000 0.0000000 0.0000000 -1.2111436 0.0000000 0.0000000 0.0000000 -2.4869507 3 Rb 1.2338848 0.0000000 0.0000000 0.0000000 1.2338848 0.0000000 0.0000000 0.0000000 1.2996293 4 Rb 1.2338848 0.0000000 0.0000000 0.0000000 1.2338848 0.0000000 0.0000000 0.0000000 1.2996293 5 Hg -0.0454825 0.0000000 0.0000000 0.0000000 -0.0454825 0.0000000 0.0000000 0.0000000 2.3746427 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zyy) -0.00000000 (zyy) -0.00000000 (zyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 12 24 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 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: 0.84, Number of G-points: 311, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 126 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 1.729 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.970 ( 0.000 0.000 0.000) 0.000 3.068 ( 0.000 0.000 0.000) 0.000 4.144 ( 0.000 0.000 0.000) 0.000 4.144 ( 0.000 0.000 0.000) 0.000 6.328 ( 0.000 0.000 0.000) 0.000 6.328 ( 0.000 0.000 0.000) 0.000 18.341 ( 0.000 0.000 0.000) 0.000 18.437 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 9.395 0.000 8.902) 12.943 1.061 ( 14.061 0.000 2.797) 14.337 1.381 ( 12.292 0.000 12.280) 17.375 1.933 ( 5.762 -0.000 -8.182) 10.008 2.226 ( -1.283 0.000 5.684) 5.827 2.333 ( 5.072 -0.000 -4.420) 6.727 2.443 ( -0.436 -0.000 -6.290) 6.305 3.029 ( 4.368 -0.000 -4.398) 6.198 3.183 ( 2.526 0.000 5.158) 5.743 4.195 ( 1.988 -0.000 -0.199) 1.998 5.401 ( 30.052 0.000 5.492) 30.549 6.442 ( 2.937 0.000 0.081) 2.938 7.930 ( 6.026 -0.000 -18.025) 19.006 18.124 ( -1.010 -0.000 -2.653) 2.839 18.659 ( -9.397 0.000 23.451) 25.264 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 0.000 0.000 0.000) 0.000 1.576 ( -0.000 -0.000 -0.000) 0.000 1.889 ( 0.000 0.000 0.000) 0.000 2.098 ( 0.000 -0.000 -0.000) 0.000 2.122 ( -0.000 0.000 0.000) 0.000 2.242 ( 0.000 -0.000 -0.000) 0.000 2.338 ( 0.000 0.000 0.000) 0.000 3.305 ( -0.000 0.000 0.000) 0.000 3.306 ( 0.000 -0.000 -0.000) 0.000 4.293 ( 0.000 0.000 -0.000) 0.000 6.555 ( 0.000 0.000 0.000) 0.000 6.571 ( 0.000 0.000 0.000) 0.000 7.971 ( 0.000 0.000 0.000) 0.000 18.161 ( 0.000 0.000 0.000) 0.000 18.499 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 5 (4/126) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( 8.158 8.158 0.000) 11.537 0.349 ( 8.565 8.565 0.000) 12.112 0.789 ( 17.872 17.872 0.000) 25.275 1.880 ( 6.931 6.931 0.000) 9.802 1.966 ( 7.944 7.944 0.000) 11.234 2.224 ( 0.987 0.987 0.000) 1.396 2.575 ( -1.184 -1.184 0.000) 1.674 2.983 ( 0.655 0.655 0.000) 0.927 3.030 ( -0.925 -0.925 0.000) 1.309 4.206 ( 2.978 2.978 0.000) 4.211 4.418 ( 12.567 12.567 0.000) 17.773 6.369 ( 1.957 1.957 0.000) 2.767 8.082 ( -0.986 -0.986 0.000) 1.394 18.303 ( -1.772 -1.772 0.000) 2.506 18.414 ( -1.057 -1.057 0.000) 1.495 ======================= Grid point 6 (5/126) ======================= q-point: ( 0.00 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 8.562 -1.030 1.511) 8.755 1.280 ( 11.727 -2.965 5.353) 13.228 1.601 ( 4.799 2.271 8.811) 10.287 2.067 ( 2.892 3.893 -5.262) 7.156 2.184 ( -1.913 -1.009 1.125) 2.438 2.419 ( -1.086 4.681 0.734) 4.861 2.434 ( -0.141 1.429 -5.199) 5.394 3.139 ( 6.365 -0.628 -4.270) 7.690 3.229 ( 3.288 -2.299 2.450) 4.701 4.297 ( 1.526 5.621 -0.061) 5.825 5.913 ( 22.967 -5.265 4.285) 23.950 6.526 ( 2.408 2.574 0.213) 3.532 7.944 ( 1.390 -6.393 -8.988) 11.117 18.116 ( 0.816 -0.890 -2.525) 2.799 18.499 ( -4.893 -1.082 13.438) 14.342 ======================= Grid point 7 (6/126) ======================= q-point: ( 0.00 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -2.126 -1.357 -4.079) 4.796 1.509 ( -5.149 -0.925 -1.615) 5.475 1.850 ( -2.411 -1.003 -6.355) 6.870 2.059 ( -3.797 2.892 3.098) 5.690 2.152 ( 1.928 -1.867 -0.433) 2.718 2.303 ( 2.552 1.903 3.548) 4.767 2.408 ( 0.578 6.531 0.961) 6.627 3.193 ( -6.258 -1.091 3.853) 7.429 3.302 ( -1.097 -2.440 -1.348) 2.996 4.324 ( -1.058 4.444 0.002) 4.569 6.342 ( -11.655 -9.130 -3.005) 15.107 6.569 ( -1.454 2.506 -0.113) 2.899 7.861 ( -3.274 -6.974 4.959) 9.162 18.130 ( -1.241 -1.343 -0.359) 1.863 18.561 ( 6.233 -0.794 -6.539) 9.069 ======================= Grid point 8 (7/126) ======================= q-point: ( 0.00 -0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -12.544 -1.082 -6.508) 14.173 0.780 ( -9.685 2.391 -16.505) 19.286 1.217 ( -14.192 10.499 -10.877) 20.735 1.884 ( -5.659 7.220 10.212) 13.727 2.128 ( -9.891 -0.263 5.467) 11.304 2.316 ( -0.500 5.241 -4.309) 6.804 2.424 ( -1.989 -0.927 5.821) 6.221 2.971 ( -1.476 -0.019 3.872) 4.144 3.165 ( 2.744 -2.188 -8.328) 9.037 4.238 ( -1.411 6.518 0.515) 6.689 4.860 ( -24.828 5.651 -5.408) 26.031 6.419 ( -2.520 2.823 -0.474) 3.814 7.758 ( -9.631 1.712 28.954) 30.561 18.154 ( 3.295 -1.918 1.165) 3.986 18.836 ( 12.635 -6.242 -33.609) 36.444 ======================= Grid point 9 (8/126) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 7.076 7.076 0.000) 10.007 0.677 ( 7.623 7.623 0.000) 10.781 1.368 ( 10.156 10.156 0.000) 14.363 2.146 ( 0.925 0.925 0.000) 1.308 2.221 ( 9.230 9.230 0.000) 13.053 2.277 ( 1.570 1.570 0.000) 2.221 2.531 ( -0.643 -0.643 0.000) 0.909 3.025 ( 1.459 1.459 0.000) 2.063 3.038 ( 0.924 0.924 0.000) 1.307 4.369 ( 4.884 4.884 0.000) 6.907 5.008 ( 14.408 14.408 0.000) 20.376 6.474 ( 3.063 3.063 0.000) 4.331 7.989 ( -3.997 -3.997 0.000) 5.652 18.217 ( -2.290 -2.290 0.000) 3.239 18.365 ( -1.181 -1.181 0.000) 1.670 ======================= Grid point 10 (9/126) ======================= q-point: ( 0.00 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 6.123 -1.715 -4.241) 7.643 1.419 ( 8.081 -3.538 4.462) 9.886 1.660 ( 1.213 -1.092 9.369) 9.510 2.124 ( -0.561 0.021 0.863) 1.030 2.202 ( -0.573 4.625 -3.351) 5.740 2.429 ( -1.458 2.926 -4.812) 5.818 2.554 ( -1.356 7.778 1.283) 7.999 3.207 ( 1.337 -3.857 1.663) 4.408 3.222 ( 3.805 -2.488 -2.885) 5.385 4.448 ( -0.048 7.368 -0.150) 7.370 6.037 ( 10.235 -15.783 2.218) 18.941 6.627 ( 1.242 3.521 0.304) 3.746 7.736 ( -1.900 -12.985 -3.438) 13.566 18.102 ( 0.466 -2.150 -1.067) 2.445 18.437 ( 0.247 -0.287 5.368) 5.382 ======================= Grid point 11 (10/126) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -4.004 0.093 -7.975) 8.924 1.362 ( -6.424 -1.031 -7.284) 9.766 1.783 ( -2.223 -0.349 -8.576) 8.866 2.052 ( -5.025 4.774 8.210) 10.745 2.148 ( 1.033 -1.269 0.044) 1.637 2.362 ( -0.672 2.207 4.874) 5.393 2.598 ( 1.659 8.748 -1.097) 8.972 3.045 ( -6.362 -0.208 4.411) 7.745 3.180 ( -3.025 -4.495 0.330) 5.428 4.438 ( -0.602 8.106 0.538) 8.146 5.849 ( -14.760 -9.566 -5.207) 18.343 6.603 ( -1.844 4.028 -0.625) 4.474 7.617 ( -3.402 -8.549 8.974) 12.852 18.078 ( -0.442 -1.749 -0.656) 1.919 18.678 ( 8.621 -3.478 -11.149) 14.516 ======================= Grid point 13 (11/126) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 4.912 4.912 0.000) 6.946 0.955 ( 6.146 6.146 0.000) 8.691 1.591 ( 1.504 1.504 0.000) 2.127 2.130 ( -0.683 -0.683 0.000) 0.966 2.345 ( 1.746 1.746 0.000) 2.469 2.532 ( 0.462 0.462 0.000) 0.653 2.575 ( 8.009 8.009 0.000) 11.327 3.047 ( -0.884 -0.884 0.000) 1.250 3.096 ( 1.848 1.848 0.000) 2.613 4.573 ( 4.909 4.909 0.000) 6.943 5.414 ( 4.550 4.550 0.000) 6.435 6.602 ( 3.207 3.207 0.000) 4.535 7.742 ( -8.301 -8.301 0.000) 11.739 18.128 ( -2.084 -2.084 0.000) 2.948 18.338 ( 0.029 0.029 0.000) 0.041 ======================= Grid point 14 (12/126) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 4.388 -1.245 -7.833) 9.064 1.447 ( 2.321 -3.915 -0.244) 4.558 1.656 ( 3.476 -3.382 10.222) 11.315 2.141 ( -0.554 2.365 2.427) 3.434 2.235 ( -3.396 3.164 -1.956) 5.037 2.488 ( -0.812 3.674 -6.092) 7.160 2.668 ( -0.846 6.215 2.750) 6.849 3.141 ( -0.236 -2.829 1.427) 3.177 3.188 ( -0.822 -3.876 -0.973) 4.080 4.585 ( -0.536 6.979 0.088) 7.000 5.747 ( 1.883 -22.338 0.093) 22.417 6.712 ( 0.199 3.408 0.079) 3.415 7.397 ( -1.971 -15.109 -0.350) 15.241 18.049 ( -0.246 -2.905 -0.188) 2.921 18.480 ( 3.751 -0.292 0.205) 3.768 ======================= Grid point 15 (13/126) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( -4.308 4.308 -8.832) 10.730 1.273 ( -1.687 1.687 -12.536) 12.760 1.757 ( -1.059 1.059 -8.292) 8.426 2.047 ( -5.223 5.223 11.625) 13.773 2.145 ( 0.585 -0.585 -0.326) 0.889 2.375 ( -2.622 2.622 5.125) 6.325 2.745 ( -4.882 4.882 -4.726) 8.367 2.954 ( -2.350 2.350 5.976) 6.838 3.083 ( 1.477 -1.477 1.800) 2.758 4.546 ( -4.637 4.637 1.194) 6.666 5.556 ( -3.292 3.292 -6.216) 7.767 6.633 ( -3.087 3.087 -1.363) 4.573 7.477 ( 2.468 -2.468 10.943) 11.486 18.054 ( 1.021 -1.021 -0.694) 1.602 18.735 ( 7.071 -7.071 -12.864) 16.293 ======================= Grid point 17 (14/126) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 2.570 2.570 0.000) 3.635 1.173 ( 4.819 4.819 0.000) 6.815 1.562 ( -2.110 -2.110 0.000) 2.985 2.135 ( 1.068 1.068 0.000) 1.510 2.412 ( 1.530 1.530 0.000) 2.163 2.546 ( 0.113 0.113 0.000) 0.160 2.849 ( 5.516 5.516 0.000) 7.801 2.959 ( -3.454 -3.454 0.000) 4.885 3.145 ( 0.347 0.347 0.000) 0.491 4.742 ( 3.305 3.305 0.000) 4.674 5.356 ( -6.616 -6.616 0.000) 9.356 6.722 ( 2.638 2.638 0.000) 3.731 7.350 ( -10.512 -10.512 0.000) 14.866 18.047 ( -1.990 -1.990 0.000) 2.815 18.371 ( 1.480 1.480 0.000) 2.092 ======================= Grid point 18 (15/126) ======================= q-point: ( 0.00 -0.75 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 4.068 -0.319 -7.628) 8.650 1.382 ( -0.528 -3.572 -3.409) 4.966 1.665 ( 5.254 -4.733 4.986) 8.653 2.166 ( -3.134 3.504 5.186) 7.000 2.226 ( -3.608 3.293 -1.136) 5.015 2.500 ( -2.555 1.755 -5.276) 6.120 2.790 ( 3.955 1.942 3.975) 5.934 3.062 ( -4.303 -1.911 -0.619) 4.749 3.105 ( -0.930 0.309 1.004) 1.403 4.710 ( -0.059 5.209 0.849) 5.278 5.362 ( 4.431 -18.047 -1.378) 18.634 6.770 ( -0.323 2.294 -0.160) 2.322 7.125 ( 2.395 -10.614 0.829) 10.913 17.997 ( 0.536 -2.125 -0.058) 2.192 18.541 ( 3.895 -2.006 -2.023) 4.826 ======================= Grid point 21 (16/126) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 0.945 0.945 0.000) 1.336 1.348 ( 3.784 3.784 0.000) 5.352 1.464 ( -2.353 -2.353 0.000) 3.328 2.199 ( 1.702 1.702 0.000) 2.407 2.463 ( 0.910 0.910 0.000) 1.288 2.544 ( -0.130 -0.130 0.000) 0.184 2.790 ( -4.371 -4.371 0.000) 6.181 3.016 ( 2.773 2.773 0.000) 3.922 3.129 ( -0.834 -0.834 0.000) 1.180 4.835 ( 1.397 1.397 0.000) 1.976 5.006 ( -8.740 -8.740 0.000) 12.360 6.807 ( 1.504 1.504 0.000) 2.127 6.968 ( -7.501 -7.501 0.000) 10.607 17.974 ( -1.475 -1.475 0.000) 2.086 18.437 ( 1.513 1.513 0.000) 2.139 ======================= Grid point 25 (17/126) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 0.000 0.000 0.000) 0.000 1.409 ( 0.000 0.000 0.000) 0.000 1.438 ( 0.000 0.000 0.000) 0.000 2.239 ( 0.000 0.000 0.000) 0.000 2.482 ( 0.000 0.000 0.000) 0.000 2.541 ( 0.000 0.000 0.000) 0.000 2.682 ( 0.000 0.000 0.000) 0.000 3.071 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 4.806 ( 0.000 0.000 0.000) 0.000 4.862 ( 0.000 0.000 0.000) 0.000 6.809 ( 0.000 0.000 0.000) 0.000 6.838 ( 0.000 0.000 0.000) 0.000 17.942 ( 0.000 0.000 0.000) 0.000 18.471 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 51 (18/126) ======================= q-point: ( 0.04 -0.04 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.251 ( -12.702 -0.000 -0.000) 12.702 0.370 ( -18.075 -0.000 -0.000) 18.075 0.499 ( -23.875 -0.000 -0.000) 23.875 1.779 ( -4.715 -0.000 -0.000) 4.715 1.900 ( -14.627 -0.000 -0.000) 14.627 2.197 ( 0.654 0.000 0.000) 0.654 2.594 ( 0.808 0.000 0.000) 0.808 2.977 ( -0.791 -0.000 -0.000) 0.791 3.044 ( 1.726 0.000 0.000) 1.726 4.150 ( -0.527 -0.000 -0.000) 0.527 4.313 ( -16.163 -0.000 -0.000) 16.163 6.343 ( -1.472 -0.000 -0.000) 1.472 8.099 ( -0.183 -0.000 -0.000) 0.183 18.321 ( 1.889 0.000 0.000) 1.889 18.425 ( 1.141 0.000 0.000) 1.141 ======================= Grid point 52 (19/126) ======================= q-point: ( 0.04 0.21 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 9.351 0.000 13.416) 16.353 0.758 ( 15.878 0.000 4.215) 16.428 1.083 ( 16.732 0.000 16.926) 23.801 1.803 ( 6.741 -0.000 -9.191) 11.398 2.138 ( 14.075 -0.000 -8.572) 16.480 2.249 ( -0.996 0.000 6.209) 6.288 2.436 ( 1.380 -0.000 -6.248) 6.399 2.973 ( 1.504 -0.000 -3.498) 3.808 3.192 ( -4.213 0.000 9.498) 10.390 4.162 ( 1.340 -0.000 -0.533) 1.442 4.809 ( 27.516 0.000 5.230) 28.009 6.386 ( 2.528 0.000 0.147) 2.532 7.736 ( 14.870 -0.000 -33.166) 36.347 18.176 ( -4.399 -0.000 -0.250) 4.406 18.909 ( -16.869 0.000 37.588) 41.200 ======================= Grid point 53 (20/126) ======================= q-point: ( 0.04 0.46 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 2.065 0.000 3.921) 4.431 1.517 ( 5.709 0.000 1.127) 5.819 1.860 ( 2.741 0.000 6.320) 6.889 2.027 ( 4.446 -0.000 -2.393) 5.049 2.188 ( -3.694 0.000 1.109) 3.857 2.274 ( -2.901 -0.000 -2.986) 4.163 2.334 ( 0.563 -0.000 -2.568) 2.629 3.204 ( 6.688 -0.000 -4.066) 7.826 3.327 ( 0.892 0.000 1.503) 1.748 4.278 ( 1.452 0.000 0.102) 1.456 6.438 ( 13.067 0.000 3.135) 13.438 6.540 ( 1.463 0.000 0.010) 1.463 7.933 ( 3.864 -0.000 -5.325) 6.579 18.144 ( 1.358 0.000 0.484) 1.441 18.570 ( -6.745 0.000 6.799) 9.577 ======================= Grid point 54 (21/126) ======================= q-point: ( 0.04 -0.29 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -8.917 -0.000 -2.293) 9.207 1.317 ( -11.152 -0.000 -1.698) 11.281 1.571 ( -6.863 -0.000 -11.385) 13.294 2.024 ( -3.186 0.000 5.748) 6.572 2.199 ( 1.429 -0.000 -3.986) 4.235 2.362 ( 1.206 0.000 1.028) 1.585 2.425 ( 1.280 0.000 5.926) 6.063 3.145 ( -6.729 0.000 4.433) 8.058 3.252 ( -3.407 -0.000 -2.716) 4.357 4.238 ( -2.153 -0.000 -0.025) 2.153 5.967 ( -25.246 -0.000 -4.484) 25.641 6.499 ( -2.555 -0.000 -0.031) 2.555 8.010 ( -2.307 0.000 9.687) 9.958 18.125 ( -0.919 0.000 2.484) 2.648 18.510 ( 5.472 -0.000 -14.166) 15.186 ======================= Grid point 56 (22/126) ======================= q-point: ( 0.04 0.21 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 9.555 -0.554 6.372) 11.498 1.022 ( 13.395 -2.258 8.927) 16.255 1.460 ( 9.575 6.067 8.691) 14.284 1.990 ( 4.722 5.254 -8.175) 10.805 2.213 ( -0.390 -1.374 0.684) 1.583 2.377 ( 4.260 4.175 -0.778) 6.015 2.445 ( 0.076 0.555 -4.372) 4.407 3.027 ( 4.275 -0.129 -4.469) 6.186 3.165 ( 2.273 -1.736 4.557) 5.380 4.267 ( 1.489 6.575 -0.249) 6.746 5.398 ( 27.337 -0.166 5.353) 27.857 6.473 ( 2.773 2.818 0.344) 3.968 7.890 ( 4.203 -3.812 -16.443) 17.394 18.114 ( -0.775 -0.921 -2.928) 3.166 18.631 ( -8.250 -2.586 21.901) 23.546 ======================= Grid point 57 (23/126) ======================= q-point: ( 0.04 -0.54 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 0.000 -1.387 0.000) 1.387 1.562 ( -0.000 -1.457 -0.000) 1.457 1.876 ( 0.000 -1.326 -0.000) 1.326 2.116 ( 0.000 1.584 -0.000) 1.584 2.116 ( -0.000 -0.106 0.000) 0.106 2.269 ( 0.000 2.621 0.000) 2.621 2.402 ( 0.000 5.761 0.000) 5.761 3.284 ( -0.000 -2.041 0.000) 2.041 3.288 ( 0.000 -1.721 -0.000) 1.721 4.335 ( 0.000 4.062 -0.000) 4.062 6.460 ( 0.000 -10.185 0.000) 10.185 6.585 ( 0.000 2.143 0.000) 2.143 7.894 ( 0.000 -7.551 0.000) 7.551 18.145 ( 0.000 -1.504 0.000) 1.504 18.497 ( 0.000 -0.268 0.000) 0.268 ======================= Grid point 60 (24/126) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 4.309 11.383 -0.000) 12.172 0.612 ( -4.131 16.289 -0.000) 16.805 1.130 ( 12.734 15.327 -0.000) 19.927 1.993 ( 8.393 4.961 0.000) 9.750 2.187 ( -0.873 11.057 -0.000) 11.091 2.222 ( 3.431 -0.973 0.000) 3.566 2.554 ( -1.373 -0.994 -0.000) 1.695 3.009 ( 0.307 2.102 -0.000) 2.124 3.031 ( -0.028 1.541 -0.000) 1.542 4.243 ( 6.551 1.280 0.000) 6.675 4.809 ( 5.535 24.621 -0.000) 25.235 6.415 ( 2.590 2.558 0.000) 3.640 8.066 ( -3.321 -0.710 -0.000) 3.396 18.256 ( -1.504 -2.629 0.000) 3.029 18.386 ( -0.810 -1.650 0.000) 1.838 ======================= Grid point 61 (25/126) ======================= q-point: ( 0.04 0.21 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 7.353 -0.373 1.095) 7.443 1.221 ( 10.911 -2.581 8.765) 14.231 1.638 ( 1.662 1.103 6.438) 6.740 2.128 ( 0.212 0.617 0.009) 0.652 2.201 ( 0.468 3.945 -6.110) 7.288 2.454 ( -0.683 1.558 -4.992) 5.274 2.561 ( 0.961 8.017 2.863) 8.567 3.124 ( 5.249 -0.713 -3.787) 6.511 3.163 ( 2.776 -4.118 1.814) 5.287 4.446 ( 0.405 8.525 -0.336) 8.541 5.765 ( 16.404 -9.135 3.875) 19.172 6.592 ( 2.189 3.703 0.539) 4.335 7.768 ( -1.310 -10.576 -7.236) 12.881 18.092 ( 0.409 -1.445 -2.475) 2.895 18.471 ( -3.423 -1.547 11.471) 12.071 ======================= Grid point 62 (26/126) ======================= q-point: ( 0.04 -0.54 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( -1.698 -1.041 -4.551) 4.967 1.474 ( -4.149 -2.567 -2.583) 5.520 1.819 ( -1.375 -2.187 -6.111) 6.634 2.121 ( -1.189 2.187 3.964) 4.681 2.142 ( -1.026 1.744 0.425) 2.068 2.353 ( 0.993 3.056 2.845) 4.292 2.562 ( 1.644 8.264 0.394) 8.435 3.164 ( -4.990 -1.614 3.197) 6.142 3.233 ( -1.711 -4.290 -0.964) 4.719 4.444 ( -0.164 7.120 0.281) 7.127 6.084 ( -8.176 -16.132 -2.780) 18.298 6.632 ( -1.030 3.610 -0.231) 3.761 7.666 ( -1.568 -11.943 3.999) 12.692 18.093 ( -0.860 -2.237 -0.073) 2.398 18.540 ( 4.891 -1.240 -5.797) 7.685 ======================= Grid point 63 (27/126) ======================= q-point: ( 0.04 -0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( -6.775 6.775 -6.176) 11.400 0.858 ( -5.466 5.466 -16.923) 18.605 1.426 ( -9.358 9.358 -7.066) 15.003 2.038 ( -6.405 6.405 12.603) 15.520 2.141 ( -1.743 1.743 0.999) 2.660 2.411 ( -1.184 1.184 9.663) 9.808 2.427 ( -4.352 4.352 -8.750) 10.698 2.981 ( -1.206 1.206 4.490) 4.803 3.125 ( 1.438 -1.438 -5.679) 6.032 4.364 ( -4.876 4.876 0.625) 6.924 5.060 ( -14.330 14.330 -5.635) 21.035 6.481 ( -3.142 3.142 -0.853) 4.525 7.785 ( -0.798 0.798 20.431) 20.462 18.114 ( 1.691 -1.691 2.784) 3.670 18.697 ( 7.053 -7.053 -25.701) 27.569 ======================= Grid point 64 (28/126) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -1.325 12.055 -0.000) 12.127 0.853 ( 3.970 9.653 -0.000) 10.438 1.523 ( 5.273 5.200 0.000) 7.406 2.136 ( 0.771 -0.659 0.000) 1.014 2.285 ( 4.199 -0.541 0.000) 4.234 2.416 ( 6.483 8.111 -0.000) 10.384 2.524 ( 0.081 -0.388 0.000) 0.396 3.073 ( -1.407 2.605 -0.000) 2.961 3.075 ( 0.361 3.611 -0.000) 3.629 4.431 ( 8.520 1.630 0.000) 8.675 5.357 ( 1.286 19.066 -0.000) 19.109 6.534 ( 3.489 2.886 0.000) 4.528 7.910 ( -8.103 -3.827 -0.000) 8.961 18.171 ( -2.032 -2.121 0.000) 2.937 18.344 ( -0.504 -0.733 0.000) 0.890 ======================= Grid point 65 (29/126) ======================= q-point: ( 0.04 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 4.981 -0.665 -2.514) 5.619 1.344 ( 7.349 -3.601 4.340) 9.263 1.629 ( -0.306 -2.015 7.843) 8.103 2.139 ( 0.477 1.476 1.352) 2.058 2.290 ( -1.614 4.020 -3.841) 5.790 2.486 ( 0.263 2.358 -5.092) 5.618 2.711 ( -2.399 7.421 1.595) 7.961 3.116 ( 2.409 -4.964 1.316) 5.672 3.174 ( 2.063 -2.119 -1.853) 3.490 4.604 ( -1.121 7.707 -0.385) 7.798 5.678 ( 4.856 -19.208 1.786) 19.893 6.699 ( 1.100 3.500 0.314) 3.682 7.451 ( -3.487 -14.736 -2.310) 15.318 18.055 ( -0.260 -2.481 -0.859) 2.638 18.433 ( 0.884 -0.021 4.094) 4.188 ======================= Grid point 66 (30/126) ======================= q-point: ( 0.04 -0.54 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( -2.258 2.464 -7.999) 8.669 1.327 ( -3.803 -2.306 -8.238) 9.362 1.766 ( 0.054 -1.379 -7.264) 7.394 2.138 ( -1.432 2.058 4.582) 5.223 2.148 ( -3.092 2.815 4.592) 6.211 2.408 ( -0.667 2.080 3.635) 4.241 2.774 ( 1.590 8.479 -1.474) 8.752 3.034 ( -5.131 -2.250 3.169) 6.437 3.093 ( -2.200 -2.541 1.050) 3.522 4.598 ( -0.756 7.230 1.147) 7.359 5.638 ( -4.463 -10.837 -4.626) 12.600 6.681 ( -1.747 3.533 -0.938) 4.052 7.433 ( 1.878 -9.320 6.464) 11.496 18.043 ( 0.147 -1.621 -0.029) 1.628 18.605 ( 5.649 -3.632 -8.966) 11.202 ======================= Grid point 68 (31/126) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -1.554 8.325 -0.000) 8.469 1.097 ( 2.808 7.852 -0.000) 8.339 1.591 ( -0.613 -1.206 0.000) 1.353 2.122 ( 0.187 -0.017 0.000) 0.188 2.358 ( 3.696 -0.412 0.000) 3.718 2.535 ( 1.161 -0.090 0.000) 1.165 2.692 ( 8.670 2.869 0.000) 9.133 3.052 ( -4.716 1.630 -0.000) 4.990 3.145 ( -0.498 2.770 -0.000) 2.815 4.622 ( 7.954 0.333 0.000) 7.961 5.532 ( -10.029 6.756 -0.000) 12.092 6.659 ( 3.478 2.396 0.000) 4.223 7.588 ( -12.643 -6.827 -0.000) 14.369 18.091 ( -2.302 -1.607 -0.000) 2.807 18.350 ( 0.647 1.260 -0.000) 1.417 ======================= Grid point 69 (32/126) ======================= q-point: ( 0.04 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 4.395 -1.162 -3.821) 5.939 1.374 ( 2.314 -2.818 -2.017) 4.167 1.581 ( 2.197 -3.979 7.380) 8.667 2.197 ( -0.027 3.016 3.308) 4.477 2.304 ( -3.923 3.698 -2.462) 5.927 2.531 ( 0.130 0.408 -6.649) 6.662 2.759 ( -1.414 2.414 3.760) 4.686 3.094 ( 1.932 -1.629 0.890) 2.680 3.126 ( -1.832 -2.035 -0.401) 2.768 4.714 ( -0.903 5.568 0.138) 5.642 5.305 ( 1.552 -20.551 -0.065) 20.609 6.772 ( 0.060 2.512 -0.006) 2.513 7.109 ( -0.916 -12.972 -0.139) 13.005 17.994 ( -0.274 -2.444 -0.128) 2.463 18.475 ( 2.597 -0.179 0.130) 2.606 ======================= Grid point 72 (33/126) ======================= q-point: ( 0.04 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -2.703 5.824 -0.000) 6.421 1.289 ( 2.080 6.561 -0.000) 6.883 1.513 ( -2.309 -2.681 0.000) 3.538 2.159 ( 2.036 1.037 0.000) 2.285 2.404 ( 3.676 -2.535 0.000) 4.466 2.565 ( -0.365 2.281 -0.000) 2.310 2.809 ( 3.531 -5.841 0.000) 6.825 3.011 ( -3.164 4.921 -0.000) 5.851 3.150 ( -1.488 -0.144 -0.000) 1.495 4.750 ( 6.090 -1.770 0.000) 6.342 5.286 ( -17.433 -0.627 -0.000) 17.445 6.761 ( 2.848 1.203 0.000) 3.091 7.181 ( -13.113 -6.000 -0.000) 14.420 18.013 ( -2.353 -1.298 -0.000) 2.687 18.411 ( 1.102 2.538 -0.000) 2.767 ======================= Grid point 73 (34/126) ======================= q-point: ( 0.04 -0.79 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 3.950 -3.950 -1.454) 5.773 1.355 ( -0.351 0.351 -5.485) 5.508 1.567 ( 4.692 -4.692 3.662) 7.579 2.230 ( -2.514 2.514 5.059) 6.183 2.300 ( -3.970 3.970 -1.988) 5.955 2.519 ( -0.344 0.344 -6.535) 6.553 2.779 ( 1.874 -1.874 5.150) 5.792 3.068 ( -1.729 1.729 -0.772) 2.564 3.106 ( 0.479 -0.479 0.583) 0.894 4.781 ( -1.682 1.682 1.043) 2.596 5.072 ( 9.856 -9.856 -1.175) 13.988 6.800 ( -0.700 0.700 0.110) 0.996 6.958 ( 5.608 -5.608 0.093) 7.931 17.964 ( 1.067 -1.067 0.006) 1.509 18.503 ( 1.707 -1.707 -1.047) 2.631 ======================= Grid point 75 (35/126) ======================= q-point: ( 0.04 -0.29 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( -1.547 6.559 4.564) 8.139 1.478 ( -2.150 7.458 -2.311) 8.098 1.675 ( -0.392 3.207 -11.258) 11.713 2.109 ( 3.305 1.355 2.227) 4.209 2.144 ( -0.981 -1.978 -0.488) 2.261 2.370 ( 3.416 -3.038 2.940) 5.435 2.424 ( 4.093 -1.050 1.135) 4.376 3.258 ( -1.499 4.347 2.075) 5.044 3.274 ( -2.161 1.430 -0.594) 2.658 4.324 ( 4.589 1.027 -0.014) 4.702 6.289 ( -8.864 13.884 -2.602) 16.677 6.566 ( 2.364 1.444 -0.180) 2.776 7.948 ( -7.616 -0.934 4.319) 8.805 18.137 ( -1.244 1.023 1.172) 1.992 18.443 ( -0.266 -0.378 -6.293) 6.310 ======================= Grid point 76 (36/126) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( -3.702 4.524 -0.000) 5.845 1.424 ( -1.401 -1.489 0.000) 2.044 1.434 ( 0.288 4.497 -0.000) 4.506 2.215 ( 2.133 -0.347 0.000) 2.161 2.413 ( 4.336 -4.289 0.000) 6.099 2.601 ( -3.216 4.416 -0.000) 5.463 2.693 ( -0.642 -4.563 0.000) 4.608 3.072 ( -0.149 2.331 -0.000) 2.336 3.108 ( -0.262 -1.382 0.000) 1.407 4.797 ( 2.645 -2.198 0.000) 3.439 4.968 ( -11.998 2.406 -0.000) 12.237 6.810 ( 1.098 -0.851 0.000) 1.389 6.900 ( -7.269 0.448 -0.000) 7.282 17.956 ( -1.397 -0.254 -0.000) 1.420 18.472 ( -0.059 1.880 -0.000) 1.881 ======================= Grid point 80 (37/126) ======================= q-point: ( 0.04 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( -1.729 3.789 9.049) 9.962 1.518 ( -2.975 1.723 0.052) 3.438 1.715 ( -2.395 4.229 -11.846) 12.804 2.106 ( 1.072 -1.314 -1.505) 2.267 2.177 ( 2.563 -1.723 1.378) 3.382 2.398 ( 4.867 -1.925 4.949) 7.203 2.528 ( 7.178 -0.509 -1.685) 7.391 3.199 ( -2.717 -2.273 -1.789) 3.968 3.268 ( -3.795 0.568 1.690) 4.193 4.445 ( 6.572 -0.222 -0.044) 6.576 6.164 ( -18.267 2.208 -0.308) 18.402 6.641 ( 3.442 0.141 -0.179) 3.450 7.689 ( -13.176 -2.967 0.611) 13.520 18.106 ( -2.590 -0.110 0.260) 2.606 18.486 ( -0.335 4.707 -0.301) 4.729 ======================= Grid point 84 (38/126) ======================= q-point: ( 0.04 0.71 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 0.014 1.737 10.388) 10.532 1.460 ( -3.610 0.065 2.745) 4.536 1.748 ( -3.334 4.742 -6.851) 8.975 2.102 ( 2.701 -3.651 -3.979) 6.039 2.172 ( 2.017 -2.576 0.580) 3.322 2.442 ( 4.026 -3.192 3.767) 6.371 2.697 ( 6.628 3.345 -2.196) 7.742 3.102 ( -0.403 -3.561 -1.452) 3.867 3.141 ( -4.988 -3.683 -0.047) 6.201 4.583 ( 7.067 0.171 -0.538) 7.089 5.754 ( -19.870 -1.176 1.549) 19.965 6.710 ( 3.566 -0.354 0.149) 3.587 7.365 ( -12.693 -1.438 -1.529) 12.866 18.046 ( -2.705 0.016 0.281) 2.719 18.583 ( -2.122 6.401 2.820) 7.310 ======================= Grid point 87 (39/126) ======================= q-point: ( 0.04 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -1.507 -4.392 7.956) 9.211 1.367 ( 0.454 -8.539 4.637) 9.728 1.784 ( 0.108 -4.219 9.956) 10.813 1.962 ( 3.701 -5.796 -6.417) 9.406 2.194 ( -3.253 1.904 0.132) 3.772 2.327 ( 1.237 -0.918 -5.626) 5.833 2.434 ( 7.263 2.139 0.287) 7.577 3.052 ( -0.329 -7.161 -5.032) 8.758 3.253 ( -2.616 -3.289 -0.011) 4.202 4.296 ( 5.407 -1.674 -0.114) 5.661 6.005 ( -5.568 -21.353 5.569) 22.759 6.530 ( 2.880 -2.292 0.223) 3.688 7.758 ( -5.128 -7.094 -10.841) 13.934 18.108 ( -1.181 -0.591 1.268) 1.831 18.737 ( -2.189 11.036 12.633) 16.917 ======================= Grid point 88 (40/126) ======================= q-point: ( 0.04 0.71 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 1.430 -1.430 6.787) 7.082 1.415 ( -3.402 3.402 8.012) 9.346 1.766 ( -4.407 4.407 -2.138) 6.589 2.081 ( 4.855 -4.855 -7.146) 9.910 2.165 ( 2.273 -2.273 0.282) 3.226 2.446 ( 2.859 -2.859 2.504) 4.756 2.878 ( -2.354 2.354 -3.752) 5.016 2.965 ( 3.334 -3.334 1.545) 4.962 3.069 ( 2.220 -2.220 -1.613) 3.530 4.682 ( 3.186 -3.186 -1.110) 4.640 5.497 ( -9.037 9.037 2.418) 13.007 6.751 ( 1.778 -1.778 0.545) 2.573 7.204 ( -5.455 5.455 -2.374) 8.071 18.017 ( -1.424 1.424 0.328) 2.041 18.630 ( -4.887 4.887 3.807) 7.891 ======================= Grid point 91 (41/126) ======================= q-point: ( 0.04 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 1.889 -7.206 9.273) 11.895 1.242 ( 1.797 -5.182 12.699) 13.833 1.722 ( 2.322 -3.982 10.355) 11.334 1.937 ( 5.699 -6.225 -11.633) 14.372 2.162 ( -0.932 -0.561 -0.270) 1.121 2.319 ( 2.344 -2.916 -5.912) 6.996 2.611 ( 7.413 -0.828 4.251) 8.585 2.930 ( 0.346 -4.493 -5.928) 7.446 3.137 ( -3.300 -0.717 -1.775) 3.815 4.415 ( 7.932 -1.888 -0.763) 8.189 5.515 ( 0.864 -17.692 6.836) 18.986 6.559 ( 4.102 -2.532 1.088) 4.942 7.527 ( -2.415 -5.510 -15.057) 16.215 18.083 ( -1.779 1.144 1.663) 2.691 18.879 ( -6.987 11.186 16.193) 20.884 ======================= Grid point 98 (42/126) ======================= q-point: ( 0.04 0.21 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 6.983 -6.983 8.338) 12.925 0.621 ( 7.215 -7.215 17.073) 19.889 0.924 ( 13.334 -13.334 18.675) 26.539 1.767 ( 6.021 -6.021 -10.724) 13.693 1.906 ( 9.240 -9.240 -8.020) 15.332 2.306 ( 1.820 -1.820 7.182) 7.629 2.381 ( 1.431 -1.431 -7.706) 7.968 2.958 ( 0.076 -0.076 -2.731) 2.733 3.273 ( -7.432 7.432 11.965) 15.926 4.199 ( 3.036 -3.036 -0.778) 4.364 4.460 ( 13.244 -13.244 4.147) 19.184 6.373 ( 2.045 -2.045 0.443) 2.926 7.473 ( 18.443 -18.443 -45.715) 52.632 18.239 ( -4.546 4.546 1.864) 6.694 19.172 ( -20.929 20.929 49.168) 57.390 ======================= Grid point 101 (43/126) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( -13.143 -0.000 -0.000) 13.143 0.721 ( -16.715 -0.000 -0.000) 16.715 0.940 ( -19.605 -0.000 -0.000) 19.605 1.901 ( -6.839 -0.000 -0.000) 6.839 2.178 ( 1.247 0.000 0.000) 1.247 2.198 ( -12.532 -0.000 -0.000) 12.532 2.571 ( 1.449 0.000 0.000) 1.449 3.006 ( -2.309 -0.000 -0.000) 2.309 3.032 ( -1.357 -0.000 -0.000) 1.357 4.167 ( -1.184 -0.000 -0.000) 1.184 4.758 ( -27.073 -0.000 -0.000) 27.073 6.385 ( -2.559 -0.000 -0.000) 2.559 8.104 ( -0.269 -0.000 -0.000) 0.269 18.272 ( 2.782 0.000 0.000) 2.782 18.395 ( 1.814 0.000 0.000) 1.814 ======================= Grid point 102 (44/126) ======================= q-point: ( 0.08 0.17 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( 15.437 0.000 7.119) 16.999 0.461 ( 13.712 0.000 10.002) 16.973 0.775 ( 11.226 0.000 30.595) 32.590 1.683 ( 4.670 -0.000 -9.557) 10.636 1.819 ( 15.427 -0.000 -10.030) 18.401 2.265 ( -0.534 0.000 6.302) 6.324 2.372 ( 5.338 -0.000 -4.566) 7.024 2.959 ( 0.034 -0.000 -1.964) 1.964 3.383 ( -16.076 0.000 12.427) 20.319 4.142 ( 0.628 -0.000 -0.827) 1.038 4.345 ( 17.564 0.000 2.749) 17.778 6.345 ( 1.452 0.000 0.205) 1.466 7.201 ( 43.122 -0.000 -50.609) 66.488 18.294 ( -6.331 0.000 2.789) 6.919 19.483 ( -46.222 0.000 53.245) 70.509 ======================= Grid point 103 (45/126) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 3.821 0.000 8.303) 9.140 1.358 ( 9.819 0.000 2.888) 10.235 1.783 ( 5.051 0.000 10.632) 11.771 1.922 ( 6.113 -0.000 -5.701) 8.359 2.258 ( -3.219 0.000 2.721) 4.215 2.302 ( 3.092 -0.000 -5.813) 6.584 2.342 ( -3.421 -0.000 -2.511) 4.243 3.055 ( 7.432 -0.000 -5.241) 9.094 3.280 ( 3.318 0.000 0.110) 3.320 4.239 ( 2.303 0.000 0.035) 2.303 6.063 ( 23.664 0.000 5.711) 24.344 6.499 ( 2.514 0.000 0.044) 2.514 7.811 ( 8.410 -0.000 -11.550) 14.287 18.121 ( 0.577 0.000 1.522) 1.628 18.760 ( -11.994 0.000 13.167) 17.810 ======================= Grid point 104 (46/126) ======================= q-point: ( 0.08 -0.33 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( -6.637 0.000 4.477) 8.006 1.500 ( -6.754 -0.000 -0.729) 6.793 1.678 ( -4.400 -0.000 -12.421) 13.177 2.070 ( -1.844 0.000 2.295) 2.944 2.164 ( 2.201 -0.000 -1.454) 2.638 2.318 ( 2.683 0.000 1.303) 2.982 2.391 ( 1.981 0.000 3.517) 4.037 3.273 ( -4.936 0.000 2.615) 5.586 3.296 ( -1.072 -0.000 -1.085) 1.525 4.276 ( -1.485 -0.000 -0.074) 1.486 6.381 ( -15.242 -0.000 -2.865) 15.509 6.540 ( -1.477 -0.000 -0.006) 1.477 8.027 ( 0.630 0.000 4.659) 4.701 18.150 ( -1.231 0.000 1.197) 1.717 18.446 ( 0.638 -0.000 -6.632) 6.663 ======================= Grid point 110 (47/126) ======================= q-point: ( 0.08 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 8.461 1.775 4.773) 9.875 1.008 ( 9.521 0.914 12.839) 16.010 1.573 ( 5.128 4.590 5.831) 9.020 2.111 ( 1.684 5.267 -5.650) 7.906 2.184 ( 1.569 -0.576 -4.616) 4.909 2.443 ( 1.744 1.575 -7.300) 7.670 2.513 ( 3.601 6.509 6.652) 9.979 3.029 ( 3.739 0.504 -4.570) 5.926 3.120 ( 1.089 -2.529 3.180) 4.207 4.427 ( 1.713 8.340 -0.518) 8.530 5.404 ( 18.632 1.137 5.088) 19.347 6.541 ( 2.793 3.662 0.813) 4.676 7.787 ( -0.527 -6.026 -12.773) 14.132 18.092 ( -0.513 -1.126 -3.297) 3.522 18.566 ( -5.801 -3.693 18.151) 19.410 ======================= Grid point 111 (48/126) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 0.000 -1.522 0.000) 1.522 1.517 ( 0.000 -3.009 -0.000) 3.009 1.834 ( 0.000 -2.919 -0.000) 2.919 2.130 ( 0.000 1.618 -0.000) 1.618 2.155 ( 0.000 2.200 0.000) 2.200 2.341 ( 0.000 4.284 0.000) 4.284 2.543 ( 0.000 7.701 0.000) 7.701 3.229 ( -0.000 -3.211 0.000) 3.211 3.239 ( 0.000 -3.108 -0.000) 3.108 4.446 ( 0.000 6.594 -0.000) 6.594 6.167 ( 0.000 -18.388 0.000) 18.388 6.643 ( 0.000 3.387 0.000) 3.387 7.682 ( 0.000 -13.031 0.000) 13.031 18.103 ( 0.000 -2.552 0.000) 2.552 18.490 ( 0.000 -0.389 0.000) 0.389 ======================= Grid point 114 (49/126) ======================= q-point: ( 0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 1.828 12.315 -0.000) 12.450 0.934 ( -6.448 15.235 -0.000) 16.543 1.386 ( 7.903 9.762 -0.000) 12.560 2.080 ( 3.903 3.537 0.000) 5.267 2.194 ( 4.102 -1.629 0.000) 4.414 2.353 ( 0.331 5.134 -0.000) 5.145 2.529 ( -0.457 -1.534 0.000) 1.601 3.075 ( -0.168 4.516 -0.000) 4.519 3.097 ( -0.889 4.712 -0.000) 4.795 4.269 ( 6.634 1.381 0.000) 6.776 5.348 ( -0.039 27.650 -0.000) 27.650 6.470 ( 2.603 2.840 -0.000) 3.853 8.051 ( -5.388 -0.835 -0.000) 5.453 18.205 ( -1.270 -2.285 0.000) 2.614 18.354 ( -0.429 -1.315 0.000) 1.383 ======================= Grid point 115 (50/126) ======================= q-point: ( 0.08 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 4.971 1.575 2.818) 5.927 1.185 ( 7.718 -0.759 7.662) 10.902 1.642 ( -0.500 -0.665 5.639) 5.700 2.131 ( 0.171 0.364 0.867) 0.956 2.291 ( 1.417 4.058 -6.933) 8.157 2.487 ( -0.053 1.437 -4.547) 4.769 2.729 ( 1.358 8.319 3.176) 9.008 3.068 ( 1.596 -5.195 0.735) 5.484 3.117 ( 3.255 0.082 -2.639) 4.191 4.615 ( 0.473 7.733 -0.776) 7.787 5.564 ( 6.074 -10.266 3.402) 12.404 6.666 ( 2.216 3.480 0.707) 4.186 7.540 ( -5.323 -11.596 -5.062) 13.727 18.061 ( -0.389 -1.583 -2.068) 2.633 18.442 ( -1.643 -1.191 8.718) 8.951 ======================= Grid point 116 (51/126) ======================= q-point: ( 0.08 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -0.367 0.583 -5.009) 5.056 1.407 ( -3.420 -4.024 -3.224) 6.188 1.762 ( 0.256 -3.461 -5.115) 6.181 2.156 ( -1.303 2.185 0.151) 2.549 2.204 ( -1.192 3.383 5.200) 6.316 2.414 ( -0.381 2.667 1.670) 3.169 2.723 ( 2.657 7.376 0.442) 7.852 3.127 ( -3.560 -3.301 0.752) 4.913 3.144 ( -2.292 -2.844 0.746) 3.728 4.594 ( 0.631 7.400 0.661) 7.456 5.717 ( -2.988 -19.619 -2.401) 19.990 6.705 ( -0.729 3.481 -0.339) 3.572 7.403 ( 0.982 -13.577 2.743) 13.887 18.045 ( -0.217 -2.460 0.190) 2.476 18.515 ( 3.175 -1.240 -4.667) 5.779 ======================= Grid point 118 (52/126) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 1.168 10.570 -0.000) 10.634 1.095 ( -4.976 11.838 -0.000) 12.842 1.581 ( 1.726 0.842 0.000) 1.921 2.125 ( -0.355 -0.445 0.000) 0.569 2.266 ( 5.359 -1.265 0.000) 5.506 2.508 ( 1.234 -1.184 0.000) 1.710 2.524 ( 7.595 2.622 0.000) 8.034 3.137 ( -3.616 3.372 -0.000) 4.944 3.163 ( -1.132 4.810 -0.000) 4.941 4.449 ( 8.694 0.319 0.000) 8.699 5.729 ( -8.922 17.071 -0.000) 19.261 6.587 ( 3.571 2.318 0.000) 4.257 7.837 ( -11.569 -3.472 -0.000) 12.079 18.136 ( -2.057 -1.350 -0.000) 2.460 18.343 ( 0.141 0.775 -0.000) 0.788 ======================= Grid point 119 (53/126) ======================= q-point: ( 0.08 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 3.140 0.285 1.451) 3.471 1.289 ( 5.158 -1.373 0.625) 5.374 1.581 ( -1.436 -2.692 6.460) 7.144 2.179 ( 1.466 2.387 2.026) 3.457 2.366 ( -1.635 3.600 -4.053) 5.662 2.508 ( 1.152 -0.347 -5.089) 5.229 2.831 ( -4.847 3.630 1.535) 6.247 3.025 ( 4.676 -3.188 1.326) 5.813 3.142 ( 0.186 -1.081 -0.832) 1.377 4.744 ( -1.406 5.931 -0.684) 6.134 5.299 ( -1.346 -17.557 1.412) 17.665 6.763 ( 1.050 2.729 0.165) 2.929 7.170 ( -5.352 -12.615 -1.192) 13.755 18.007 ( -0.927 -2.175 -0.584) 2.435 18.437 ( 1.175 0.415 2.705) 2.979 ======================= Grid point 120 (54/126) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -2.098 2.098 -7.529) 8.093 1.287 ( 0.795 -0.795 -6.222) 6.323 1.729 ( 2.257 -2.257 -5.748) 6.575 2.167 ( -1.792 1.792 -0.234) 2.544 2.224 ( -3.583 3.583 8.460) 9.861 2.436 ( -0.664 0.664 2.036) 2.242 2.927 ( -3.929 3.929 -2.742) 6.196 2.943 ( 2.587 -2.587 3.056) 4.767 3.099 ( -1.513 1.513 1.621) 2.684 4.707 ( -3.244 3.244 1.565) 4.847 5.441 ( 8.085 -8.085 -3.678) 12.011 6.739 ( -2.126 2.126 -0.769) 3.104 7.260 ( 7.439 -7.439 3.765) 11.173 18.015 ( 1.113 -1.113 0.318) 1.606 18.538 ( 2.888 -2.888 -6.295) 7.504 ======================= Grid point 122 (55/126) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( -4.912 8.878 -0.000) 10.147 1.265 ( 0.316 8.769 -0.000) 8.775 1.552 ( -1.533 -2.459 0.000) 2.898 2.125 ( 1.160 0.155 0.000) 1.170 2.326 ( 4.175 -2.848 0.000) 5.054 2.543 ( 2.367 1.223 0.000) 2.664 2.688 ( 7.519 -2.764 0.000) 8.011 3.101 ( -4.840 2.451 -0.000) 5.425 3.192 ( -2.678 1.561 -0.000) 3.100 4.607 ( 7.826 -1.330 0.000) 7.938 5.662 ( -18.995 5.631 -0.000) 19.812 6.696 ( 3.533 1.249 0.000) 3.747 7.473 ( -15.286 -4.542 -0.000) 15.947 18.065 ( -2.680 -0.961 -0.000) 2.847 18.393 ( 0.696 3.106 -0.000) 3.183 ======================= Grid point 123 (56/126) ======================= q-point: ( 0.08 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 2.824 -1.654 2.103) 3.890 1.349 ( 1.703 0.247 -4.904) 5.197 1.503 ( 0.825 -3.525 3.976) 5.377 2.254 ( 0.247 2.406 3.958) 4.639 2.381 ( -3.868 3.828 -3.119) 6.273 2.510 ( 1.554 -2.222 -6.252) 6.814 2.766 ( -1.368 -1.026 4.347) 4.671 3.078 ( 2.094 -0.126 0.620) 2.187 3.104 ( -1.422 -0.355 -0.365) 1.510 4.800 ( -1.610 2.840 0.290) 3.277 4.966 ( 1.759 -12.184 -0.232) 12.312 6.810 ( -0.604 1.182 -0.000) 1.328 6.899 ( 0.319 -7.329 -0.075) 7.336 17.955 ( -0.177 -1.383 -0.090) 1.397 18.472 ( 1.326 -0.075 0.086) 1.331 ======================= Grid point 126 (57/126) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( -5.563 7.214 -0.000) 9.110 1.432 ( -0.165 7.488 -0.000) 7.490 1.460 ( -1.978 -2.461 0.000) 3.158 2.165 ( 2.626 -0.788 0.000) 2.741 2.328 ( 3.976 -4.444 0.000) 5.963 2.634 ( 0.279 4.403 -0.000) 4.412 2.684 ( 2.070 -6.258 0.000) 6.592 3.085 ( -1.302 2.154 -0.000) 2.517 3.130 ( -2.227 -1.984 -0.000) 2.983 4.712 ( 5.533 -1.268 0.000) 5.676 5.306 ( -20.483 2.179 -0.000) 20.599 6.772 ( 2.547 0.085 0.000) 2.549 7.110 ( -13.061 -1.293 -0.000) 13.125 17.996 ( -2.472 -0.400 -0.000) 2.504 18.474 ( -0.146 3.685 -0.000) 3.688 ======================= Grid point 130 (58/126) ======================= q-point: ( 0.08 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( -1.376 3.225 9.222) 9.866 1.562 ( -1.428 1.037 0.030) 1.765 1.752 ( -1.289 4.374 -12.250) 13.071 2.097 ( -0.003 -2.762 -0.857) 2.892 2.135 ( 1.453 1.323 0.847) 2.140 2.309 ( 3.662 -2.770 2.865) 5.412 2.402 ( 4.811 -0.858 0.202) 4.891 3.243 ( -1.583 -3.380 -2.128) 4.296 3.331 ( -2.266 1.475 2.268) 3.529 4.335 ( 4.050 0.015 -0.013) 4.050 6.455 ( -10.141 2.365 -0.488) 10.424 6.582 ( 2.214 0.095 -0.269) 2.232 7.903 ( -7.646 -3.724 0.835) 8.545 18.149 ( -1.529 0.048 0.320) 1.563 18.492 ( -0.232 5.354 -0.388) 5.373 ======================= Grid point 131 (59/126) ======================= q-point: ( 0.08 0.92 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( -6.329 6.329 -0.000) 8.950 1.408 ( 0.129 -0.129 0.000) 0.183 1.520 ( -3.823 3.823 -0.000) 5.407 2.181 ( 2.863 -2.863 0.000) 4.048 2.322 ( 4.452 -4.452 0.000) 6.296 2.620 ( 2.732 -2.732 0.000) 3.863 2.691 ( -4.095 4.095 -0.000) 5.791 3.075 ( 1.600 -1.600 0.000) 2.262 3.100 ( -0.413 0.413 -0.000) 0.583 4.771 ( 1.724 -1.724 0.000) 2.438 5.083 ( -10.030 10.030 -0.000) 14.185 6.799 ( 0.567 -0.567 0.000) 0.801 6.958 ( -5.322 5.322 -0.000) 7.527 17.964 ( -1.065 1.065 -0.000) 1.506 18.512 ( -2.185 2.185 -0.000) 3.090 ======================= Grid point 135 (60/126) ======================= q-point: ( 0.08 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( -0.847 0.476 11.057) 11.099 1.516 ( -1.841 -1.307 2.130) 3.104 1.798 ( -1.787 3.331 -8.396) 9.208 2.058 ( 1.826 -3.833 -2.436) 4.895 2.148 ( 0.203 -0.776 0.903) 1.208 2.349 ( 4.778 -2.618 1.691) 5.705 2.548 ( 7.794 2.291 -0.852) 8.168 3.118 ( -1.008 -5.616 -2.052) 6.064 3.242 ( -4.676 -3.059 0.264) 5.594 4.440 ( 6.834 -0.377 -0.242) 6.849 6.124 ( -16.269 -6.076 1.641) 17.444 6.634 ( 3.759 -0.784 -0.024) 3.840 7.611 ( -11.182 -4.931 -2.141) 12.408 18.101 ( -2.544 -0.305 0.596) 2.630 18.623 ( -1.873 8.826 3.416) 9.648 ======================= Grid point 139 (61/126) ======================= q-point: ( 0.08 0.67 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 1.387 -2.318 8.689) 9.099 1.471 ( -1.748 0.774 8.050) 8.274 1.829 ( -1.573 3.244 -1.944) 4.096 1.994 ( 3.229 -6.749 -6.368) 9.825 2.139 ( 0.297 -0.552 0.080) 0.632 2.378 ( 3.917 -3.162 0.042) 5.034 2.778 ( 8.087 4.124 -0.503) 9.092 3.000 ( -0.338 -6.451 -0.695) 6.497 3.057 ( -3.560 -3.999 -2.624) 5.962 4.579 ( 6.762 -0.974 -0.837) 6.883 5.709 ( -11.372 -2.938 3.032) 12.131 6.695 ( 3.686 -1.216 0.599) 3.928 7.337 ( -7.412 -1.351 -4.032) 8.545 18.053 ( -2.167 0.736 0.834) 2.436 18.733 ( -5.285 8.451 5.266) 11.273 ======================= Grid point 142 (62/126) ======================= q-point: ( 0.08 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( -2.344 -8.599 9.369) 12.932 1.190 ( 3.412 -8.353 9.445) 13.063 1.674 ( 2.078 -6.792 14.043) 15.737 1.830 ( 4.432 -7.229 -9.779) 12.944 2.178 ( -0.576 -5.922 -5.306) 7.972 2.298 ( -0.367 0.257 -2.065) 2.113 2.473 ( 5.916 1.143 2.742) 6.620 2.931 ( -0.229 -4.349 -5.953) 7.376 3.197 ( -2.327 -1.555 -1.427) 3.142 4.261 ( 6.411 -1.755 -0.384) 6.658 5.512 ( -0.307 -26.786 6.929) 27.669 6.480 ( 3.306 -2.601 0.427) 4.228 7.568 ( -1.521 -12.031 -17.834) 21.566 18.118 ( -1.509 1.884 2.567) 3.523 19.000 ( -4.641 15.133 18.462) 24.318 ======================= Grid point 146 (63/126) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 6.187 -6.187 10.210) 13.446 1.146 ( 4.850 -4.850 14.215) 15.784 1.624 ( 5.549 -5.549 14.652) 16.621 1.807 ( 6.568 -6.568 -13.577) 16.450 2.087 ( 6.179 -6.179 -4.893) 10.015 2.297 ( -0.886 0.886 -2.538) 2.830 2.558 ( 4.134 -4.134 6.147) 8.483 2.879 ( 0.765 -0.765 -6.558) 6.647 3.156 ( -2.366 2.366 -2.633) 4.257 4.350 ( 4.860 -4.860 -0.878) 6.930 5.180 ( 14.434 -14.434 7.164) 21.633 6.500 ( 3.332 -3.332 1.196) 4.861 7.399 ( 6.995 -6.995 -20.824) 23.054 18.126 ( -2.974 2.974 2.977) 5.152 19.118 ( -12.240 12.240 20.390) 26.747 ======================= Grid point 152 (64/126) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -13.292 -0.000 -0.000) 13.292 1.037 ( -14.585 -0.000 -0.000) 14.585 1.270 ( -12.865 -0.000 -0.000) 12.865 2.033 ( -5.876 -0.000 -0.000) 5.876 2.148 ( 1.652 0.000 0.000) 1.652 2.356 ( -3.422 -0.000 -0.000) 3.422 2.535 ( 2.109 0.000 0.000) 2.109 3.077 ( -4.778 -0.000 -0.000) 4.778 3.107 ( -5.436 -0.000 -0.000) 5.436 4.197 ( -1.850 -0.000 -0.000) 1.850 5.349 ( -30.318 -0.000 -0.000) 30.318 6.441 ( -2.965 -0.000 -0.000) 2.965 8.108 ( -0.069 -0.000 -0.000) 0.069 18.218 ( 2.372 0.000 0.000) 2.372 18.359 ( 1.529 0.000 0.000) 1.529 ======================= Grid point 153 (65/126) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.229 ( 0.000 0.000 13.182) 13.182 0.229 ( 0.000 0.000 13.182) 13.182 0.670 ( 0.000 0.000 37.799) 37.799 1.633 ( -0.000 -0.000 -9.651) 9.651 1.633 ( -0.000 -0.000 -9.651) 9.651 2.270 ( 0.000 0.000 6.305) 6.305 2.270 ( 0.000 0.000 6.305) 6.305 2.962 ( -0.000 -0.000 -0.874) 0.874 3.744 ( -0.000 -0.000 -8.551) 8.551 4.136 ( -0.000 -0.000 -0.942) 0.942 4.136 ( -0.000 -0.000 -0.942) 0.942 6.330 ( 0.000 0.000 0.228) 0.228 6.330 ( 0.000 0.000 0.228) 0.228 18.369 ( 0.000 0.000 2.995) 2.995 20.400 ( -0.000 -0.000 -3.254) 3.254 ======================= Grid point 154 (66/126) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 5.908 0.000 11.587) 13.006 1.131 ( 12.561 0.000 5.020) 13.527 1.652 ( 7.978 0.000 16.222) 18.078 1.781 ( 7.759 -0.000 -8.864) 11.780 2.183 ( 9.201 -0.000 -9.439) 13.181 2.315 ( -2.409 0.000 4.250) 4.885 2.400 ( -2.044 -0.000 -0.507) 2.105 2.934 ( 4.135 -0.000 -5.985) 7.274 3.221 ( 1.646 -0.000 -1.296) 2.095 4.191 ( 2.322 -0.000 -0.282) 2.339 5.517 ( 29.695 0.000 6.932) 30.493 6.444 ( 2.870 0.000 0.114) 2.872 7.584 ( 14.560 -0.000 -18.803) 23.781 18.135 ( -2.341 0.000 2.935) 3.754 19.050 ( -16.922 0.000 19.245) 25.626 ======================= Grid point 155 (67/126) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( -3.010 0.000 9.197) 9.677 1.576 ( -0.728 -0.000 0.004) 0.728 1.765 ( -4.353 -0.000 -12.211) 12.964 2.097 ( 3.227 -0.000 -0.106) 3.229 2.123 ( -2.347 0.000 0.103) 2.349 2.267 ( 2.148 0.000 1.177) 2.449 2.352 ( 1.815 0.000 1.773) 2.538 3.259 ( 3.715 -0.000 -2.262) 4.349 3.354 ( -1.779 0.000 2.473) 3.047 4.293 ( -0.105 -0.000 -0.001) 0.105 6.555 ( -0.004 0.000 0.000) 0.004 6.562 ( -2.486 -0.000 -0.864) 2.631 7.982 ( 4.011 0.000 0.923) 4.116 18.164 ( -0.118 0.000 0.344) 0.364 18.495 ( -5.584 -0.000 -0.424) 5.601 ======================= Grid point 165 (68/126) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 4.753 4.753 5.285) 8.551 1.060 ( 4.390 4.390 10.662) 12.338 1.635 ( 1.526 1.526 5.009) 5.454 2.136 ( -0.583 -0.583 0.592) 1.015 2.239 ( 3.693 3.693 -9.746) 11.057 2.474 ( 1.372 1.372 -5.545) 5.875 2.648 ( 6.135 6.135 5.987) 10.542 3.053 ( 1.650 1.650 -4.495) 5.064 3.076 ( -1.121 -1.121 1.971) 2.530 4.565 ( 4.830 4.830 -0.853) 6.884 5.456 ( 4.176 4.176 4.580) 7.474 6.611 ( 3.171 3.171 0.975) 4.589 7.660 ( -6.400 -6.400 -8.680) 12.540 18.072 ( -0.779 -0.779 -3.052) 3.244 18.493 ( -3.276 -3.276 13.541) 14.312 ======================= Grid point 166 (69/126) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 0.000 -0.306 0.000) 0.306 1.444 ( 0.000 -4.153 -0.000) 4.153 1.759 ( 0.000 -4.527 -0.000) 4.527 2.181 ( -0.000 3.299 -0.000) 3.299 2.202 ( 0.000 2.520 0.000) 2.520 2.422 ( 0.000 3.299 0.000) 3.299 2.692 ( 0.000 6.645 0.000) 6.645 3.165 ( 0.000 -2.903 0.000) 2.903 3.169 ( -0.000 -3.625 -0.000) 3.625 4.586 ( 0.000 7.004 -0.000) 7.004 5.749 ( 0.000 -22.446 0.000) 22.446 6.713 ( 0.000 3.353 0.000) 3.353 7.394 ( 0.000 -14.970 0.000) 14.970 18.047 ( 0.000 -2.867 0.000) 2.867 18.482 ( 0.000 -0.341 -0.000) 0.341 ======================= Grid point 169 (70/126) ======================= q-point: ( 0.12 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 0.283 12.386 -0.000) 12.389 1.213 ( -6.297 12.276 -0.000) 13.797 1.521 ( 4.045 3.954 0.000) 5.656 2.128 ( 0.186 1.187 -0.000) 1.202 2.162 ( 4.328 -1.490 0.000) 4.577 2.406 ( 3.838 0.611 0.000) 3.886 2.490 ( 0.496 -2.307 0.000) 2.360 3.184 ( -0.835 6.023 -0.000) 6.081 3.194 ( -1.974 4.232 -0.000) 4.670 4.298 ( 5.699 1.466 0.000) 5.885 5.873 ( -5.092 23.610 -0.000) 24.152 6.524 ( 2.425 2.452 -0.000) 3.448 8.029 ( -7.044 -1.384 -0.000) 7.179 18.169 ( -1.222 -1.235 0.000) 1.737 18.342 ( -0.034 0.336 -0.000) 0.338 ======================= Grid point 170 (71/126) ======================= q-point: ( 0.12 0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 2.458 2.458 4.672) 5.823 1.203 ( 2.794 2.794 3.298) 5.147 1.616 ( -1.745 -1.745 5.709) 6.219 2.149 ( 1.352 1.352 1.330) 2.329 2.356 ( 2.282 2.282 -5.975) 6.790 2.501 ( 0.016 0.016 -4.272) 4.272 2.876 ( 4.872 4.872 2.696) 7.399 2.967 ( -3.378 -3.378 0.230) 4.783 3.128 ( 0.891 0.891 -1.647) 2.074 4.732 ( 3.290 3.290 -1.103) 4.781 5.382 ( -7.055 -7.055 2.721) 10.342 6.727 ( 2.486 2.486 0.542) 3.557 7.322 ( -9.581 -9.581 -2.927) 13.862 18.030 ( -1.382 -1.382 -1.330) 2.365 18.427 ( -0.180 -0.180 5.654) 5.660 ======================= Grid point 171 (72/126) ======================= q-point: ( 0.12 -0.62 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 1.304 2.398 -4.875) 5.587 1.321 ( -2.959 -4.251 -2.949) 5.960 1.682 ( 2.191 -4.406 -3.415) 5.989 2.209 ( -2.393 2.967 -0.911) 3.919 2.274 ( -0.834 3.500 6.141) 7.117 2.446 ( -0.764 0.419 0.363) 0.944 2.837 ( 4.102 3.238 1.135) 5.348 3.047 ( -4.546 -2.688 -1.073) 5.389 3.124 ( -0.649 -0.345 1.097) 1.321 4.728 ( 0.614 5.559 1.096) 5.699 5.331 ( 2.974 -17.827 -2.004) 18.184 6.766 ( -0.684 2.481 -0.231) 2.584 7.145 ( 3.834 -11.527 1.438) 12.233 17.998 ( 0.535 -2.035 0.289) 2.124 18.493 ( 1.579 -0.927 -3.259) 3.738 ======================= Grid point 173 (73/126) ======================= q-point: ( 0.12 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( -0.733 10.477 -0.000) 10.503 1.311 ( -5.550 9.408 -0.000) 10.923 1.571 ( -0.264 -1.506 0.000) 1.529 2.115 ( -0.152 -0.691 0.000) 0.707 2.233 ( 4.934 -1.961 0.000) 5.309 2.486 ( 2.787 -0.609 0.000) 2.853 2.530 ( 7.828 -1.733 0.000) 8.018 3.189 ( -3.760 1.357 -0.000) 3.997 3.250 ( -2.787 3.358 -0.000) 4.364 4.450 ( 7.458 -0.135 0.000) 7.459 6.016 ( -15.577 11.059 -0.000) 19.103 6.624 ( 3.491 1.315 0.000) 3.730 7.769 ( -13.490 -3.361 -0.000) 13.902 18.116 ( -2.337 -0.595 -0.000) 2.412 18.383 ( 0.362 3.356 -0.000) 3.375 ======================= Grid point 174 (74/126) ======================= q-point: ( 0.12 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 0.882 0.882 4.256) 4.435 1.300 ( 2.180 2.180 -3.706) 4.820 1.527 ( -2.418 -2.418 5.060) 6.108 2.227 ( 2.143 2.143 2.790) 4.119 2.426 ( 1.198 1.198 -4.009) 4.352 2.483 ( -0.842 -0.842 -4.981) 5.122 2.823 ( -3.275 -3.275 2.316) 5.178 3.027 ( 2.539 2.539 1.127) 3.764 3.125 ( -0.746 -0.746 -0.350) 1.112 4.826 ( 1.450 1.450 -0.989) 2.277 5.018 ( -8.939 -8.939 1.245) 12.703 6.805 ( 1.363 1.363 -0.152) 1.933 6.966 ( -7.150 -7.150 -0.254) 10.114 17.971 ( -1.338 -1.338 -0.306) 1.918 18.450 ( 0.889 0.889 1.347) 1.843 ======================= Grid point 177 (75/126) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( -5.301 7.477 -0.000) 9.166 1.444 ( -1.052 8.841 -0.000) 8.904 1.499 ( -1.864 -2.689 0.000) 3.271 2.118 ( 1.876 -1.183 0.000) 2.218 2.254 ( 3.452 -3.937 0.000) 5.236 2.588 ( 3.999 3.226 0.000) 5.138 2.602 ( 5.843 -5.329 0.000) 7.909 3.126 ( -2.638 -0.263 -0.000) 2.651 3.197 ( -4.218 -1.222 -0.000) 4.391 4.584 ( 6.954 -0.755 0.000) 6.995 5.746 ( -22.229 2.647 -0.000) 22.386 6.711 ( 3.463 0.278 0.000) 3.474 7.401 ( -15.246 -2.777 -0.000) 15.497 18.052 ( -2.943 -0.378 -0.000) 2.967 18.477 ( -0.242 5.336 -0.000) 5.342 ======================= Grid point 178 (76/126) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( -0.000 -0.000 4.106) 4.106 1.360 ( -0.000 -0.000 -5.088) 5.088 1.460 ( -0.000 -0.000 2.036) 2.036 2.281 ( -0.000 -0.000 4.372) 4.372 2.450 ( -0.000 -0.000 -3.426) 3.426 2.455 ( -0.000 -0.000 -6.021) 6.021 2.750 ( -0.000 -0.000 4.370) 4.370 3.078 ( -0.000 -0.000 0.667) 0.667 3.103 ( -0.000 -0.000 -0.469) 0.469 4.815 ( -0.000 -0.000 0.912) 0.912 4.854 ( -0.000 -0.000 -0.840) 0.840 6.813 ( -0.000 -0.000 0.432) 0.432 6.833 ( -0.000 -0.000 -0.486) 0.486 17.941 ( -0.000 -0.000 -0.078) 0.078 18.472 ( -0.000 -0.000 0.071) 0.071 ======================= Grid point 183 (77/126) ======================= q-point: (-0.88 -0.13 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( -5.381 6.090 -0.000) 8.127 1.418 ( -1.455 -1.197 -0.000) 1.884 1.582 ( -2.319 7.267 -0.000) 7.628 2.116 ( 3.207 -4.158 0.000) 5.252 2.240 ( 3.601 -4.088 0.000) 5.448 2.569 ( 2.877 -5.038 0.000) 5.802 2.736 ( 0.468 5.543 -0.000) 5.563 3.068 ( -1.611 -4.151 0.000) 4.452 3.095 ( 0.629 -1.034 0.000) 1.210 4.702 ( 5.071 -0.307 0.000) 5.080 5.375 ( -18.118 4.980 -0.000) 18.790 6.772 ( 2.237 -0.175 0.000) 2.243 7.117 ( -10.292 1.826 -0.000) 10.453 17.998 ( -2.203 0.605 -0.000) 2.285 18.559 ( -2.402 4.774 -0.000) 5.344 ======================= Grid point 187 (78/126) ======================= q-point: ( 0.12 0.62 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( -1.127 0.167 10.976) 11.036 1.535 ( -0.246 -3.344 1.339) 3.610 1.827 ( -1.186 2.430 -8.551) 8.968 2.019 ( 2.123 -5.197 -1.524) 5.817 2.167 ( -1.963 1.803 1.183) 2.916 2.270 ( 2.745 -1.095 -0.577) 3.011 2.401 ( 6.423 0.960 0.509) 6.514 3.137 ( -0.788 -6.955 -2.396) 7.399 3.318 ( -2.702 -2.669 0.612) 3.846 4.324 ( 4.272 -1.093 -0.016) 4.410 6.384 ( -9.099 -9.373 1.587) 13.159 6.569 ( 2.521 -1.323 -0.123) 2.850 7.793 ( -6.518 -7.355 -2.584) 10.161 18.143 ( -1.556 -0.407 0.874) 1.830 18.654 ( -1.128 10.633 3.786) 11.343 ======================= Grid point 192 (79/126) ======================= q-point: ( 0.12 0.62 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( -0.167 -3.585 10.096) 10.715 1.480 ( 0.739 -1.996 6.311) 6.660 1.830 ( 0.907 -0.864 -6.415) 6.536 1.953 ( 1.634 -5.831 -0.729) 6.099 2.153 ( -1.682 1.161 0.850) 2.214 2.299 ( 3.554 -2.595 -2.214) 4.926 2.607 ( 8.609 3.260 0.415) 9.215 2.985 ( 0.632 -7.099 -2.384) 7.516 3.156 ( -4.805 -5.040 -1.823) 7.198 4.429 ( 7.675 -0.785 -0.418) 7.726 5.928 ( -9.857 -13.116 3.357) 16.747 6.611 ( 4.383 -1.444 0.283) 4.623 7.486 ( -6.999 -7.546 -5.409) 11.627 18.100 ( -2.343 0.409 1.425) 2.772 18.835 ( -4.693 12.088 6.369) 14.447 ======================= Grid point 196 (80/126) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 3.453 -3.453 9.117) 10.342 1.474 ( 0.760 -0.760 9.829) 9.887 1.849 ( 6.545 -6.545 -10.338) 13.877 1.877 ( -0.816 0.816 3.840) 4.010 2.149 ( -1.297 1.297 0.425) 1.883 2.308 ( 3.889 -3.889 -2.456) 6.023 2.808 ( 4.286 -4.286 2.460) 6.542 2.879 ( 2.926 -2.926 -1.637) 4.449 3.014 ( -0.551 0.551 -5.587) 5.641 4.528 ( 4.444 -4.444 -0.836) 6.340 5.651 ( 2.478 -2.478 4.071) 5.372 6.654 ( 3.004 -3.004 0.954) 4.354 7.314 ( 0.720 -0.720 -6.858) 6.933 18.079 ( -1.810 1.810 1.575) 3.006 18.915 ( -9.427 9.427 7.260) 15.181 ======================= Grid point 199 (81/126) ======================= q-point: ( 0.12 0.38 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -0.856 -11.476 10.052) 15.279 1.029 ( 6.994 -8.460 11.491) 15.891 1.521 ( 4.014 -7.796 21.400) 23.127 1.681 ( 5.429 -7.212 -12.401) 15.338 1.973 ( 4.286 -12.984 -10.071) 16.982 2.328 ( -1.808 1.860 1.141) 2.834 2.469 ( 4.096 -1.407 5.230) 6.790 2.883 ( -0.694 -0.597 -5.822) 5.894 3.213 ( -2.763 3.344 -3.135) 5.352 4.226 ( 6.443 -1.732 -0.770) 6.717 4.970 ( 6.315 -25.972 6.179) 27.434 6.429 ( 3.385 -2.413 0.636) 4.206 7.267 ( 5.425 -17.938 -23.662) 30.185 18.190 ( -2.945 5.140 4.048) 7.175 19.346 ( -9.492 19.299 22.344) 31.013 ======================= Grid point 205 (82/126) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -13.010 -0.000 -0.000) 13.010 1.302 ( -11.606 -0.000 -0.000) 11.606 1.456 ( -5.906 -0.000 -0.000) 5.906 2.115 ( 1.532 0.000 0.000) 1.532 2.124 ( -2.917 -0.000 -0.000) 2.917 2.369 ( 1.283 0.000 0.000) 1.283 2.486 ( 2.772 0.000 0.000) 2.772 3.193 ( -6.420 -0.000 -0.000) 6.420 3.214 ( -4.490 -0.000 -0.000) 4.490 4.238 ( -2.090 -0.000 -0.000) 2.090 5.925 ( -25.870 -0.000 -0.000) 25.870 6.498 ( -2.572 -0.000 -0.000) 2.572 8.103 ( 0.737 0.000 0.000) 0.737 18.182 ( 1.208 0.000 0.000) 1.208 18.343 ( -0.164 -0.000 -0.000) 0.164 ======================= Grid point 207 (83/126) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 13.856 0.000 7.450) 15.732 0.892 ( 10.253 0.000 11.549) 15.444 1.479 ( 8.296 0.000 24.808) 26.158 1.620 ( 7.854 -0.000 -11.174) 13.658 1.929 ( 15.628 -0.000 -12.404) 19.952 2.354 ( -1.550 0.000 5.332) 5.553 2.418 ( 0.206 0.000 2.056) 2.066 2.892 ( 0.253 -0.000 -5.382) 5.388 3.245 ( -4.397 -0.000 -3.450) 5.589 4.150 ( 1.724 -0.000 -0.764) 1.886 4.911 ( 29.492 0.000 5.498) 30.000 6.389 ( 2.454 0.000 0.207) 2.463 7.208 ( 23.208 -0.000 -23.847) 33.276 18.223 ( -6.339 0.000 4.405) 7.719 19.452 ( -23.473 0.000 22.354) 32.414 ======================= Grid point 208 (84/126) ======================= q-point: ( 0.17 0.58 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( -0.366 0.000 10.911) 10.918 1.536 ( 4.449 0.000 0.886) 4.536 1.841 ( -2.704 -0.000 -8.048) 8.490 1.991 ( 6.649 -0.000 -1.564) 6.831 2.202 ( -4.574 0.000 0.569) 4.609 2.242 ( 0.214 -0.000 -1.245) 1.263 2.320 ( 1.234 0.000 1.517) 1.955 3.145 ( 7.391 -0.000 -2.517) 7.808 3.346 ( 2.547 0.000 0.751) 2.656 4.280 ( 1.420 0.000 0.071) 1.421 6.478 ( 10.648 0.000 1.388) 10.738 6.540 ( 1.448 0.000 0.007) 1.448 7.860 ( 8.219 -0.000 -2.749) 8.667 18.159 ( 0.414 0.000 0.984) 1.068 18.666 ( -11.309 0.000 3.911) 11.967 ======================= Grid point 223 (85/126) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 0.000 1.554 -0.000) 1.554 1.357 ( 0.000 -4.236 -0.000) 4.236 1.656 ( 0.000 -5.589 -0.000) 5.589 2.257 ( -0.000 2.891 -0.001) 2.891 2.257 ( 0.000 4.088 0.001) 4.088 2.460 ( 0.000 0.298 0.000) 0.298 2.792 ( 0.000 2.902 0.000) 2.902 3.106 ( 0.000 -2.217 0.000) 2.217 3.119 ( -0.000 -1.573 -0.000) 1.573 4.715 ( 0.000 5.603 -0.000) 5.603 5.305 ( 0.000 -20.619 0.000) 20.619 6.772 ( 0.000 2.477 0.000) 2.477 7.107 ( -0.000 -12.883 0.000) 12.883 17.993 ( 0.000 -2.417 0.000) 2.417 18.476 ( 0.000 -0.212 -0.000) 0.212 ======================= Grid point 226 (86/126) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( -0.748 11.652 -0.000) 11.676 1.419 ( -4.991 7.894 -0.000) 9.339 1.560 ( 1.408 0.406 0.000) 1.466 2.130 ( -1.134 -0.998 -0.000) 1.511 2.139 ( 3.960 -0.628 0.000) 4.009 2.390 ( 5.619 -1.981 0.000) 5.958 2.442 ( 1.484 -2.271 0.000) 2.713 3.248 ( -2.007 0.824 -0.000) 2.170 3.296 ( -1.701 4.609 -0.000) 4.913 4.324 ( 4.639 1.016 0.000) 4.749 6.265 ( -8.675 14.749 -0.000) 17.111 6.564 ( 2.267 1.420 0.000) 2.675 7.990 ( -7.929 -2.716 -0.000) 8.381 18.155 ( -1.363 -0.321 -0.000) 1.401 18.378 ( 0.140 3.435 -0.000) 3.438 ======================= Grid point 228 (87/126) ======================= q-point: ( 0.17 -0.67 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( -0.683 0.683 -6.619) 6.689 1.250 ( 0.443 -0.443 1.514) 1.638 1.593 ( 4.052 -4.052 -1.438) 5.909 2.271 ( -3.005 3.005 -1.626) 4.551 2.334 ( -1.835 1.835 6.106) 6.634 2.440 ( 0.514 -0.514 -1.429) 1.603 2.836 ( 2.189 -2.189 1.231) 3.332 3.049 ( -2.085 2.085 -1.297) 3.222 3.117 ( 0.607 -0.607 0.594) 1.044 4.804 ( -1.571 1.571 1.436) 2.646 5.045 ( 9.410 -9.410 -1.719) 13.419 6.802 ( -1.028 1.028 0.185) 1.465 6.961 ( 6.346 -6.346 0.248) 8.978 17.966 ( 1.138 -1.138 0.201) 1.623 18.478 ( 0.480 -0.480 -1.673) 1.806 ======================= Grid point 230 (88/126) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( -3.515 4.955 -0.000) 6.075 1.472 ( -1.715 9.373 -0.000) 9.529 1.534 ( -1.664 -1.543 -0.000) 2.269 2.092 ( 0.699 -1.779 0.000) 1.911 2.190 ( 2.835 -2.119 0.000) 3.540 2.466 ( 7.214 -4.288 0.000) 8.393 2.493 ( 4.936 1.355 0.000) 5.119 3.180 ( -2.543 -2.321 -0.000) 3.443 3.285 ( -4.142 -0.059 -0.000) 4.142 4.445 ( 6.550 -0.313 0.000) 6.558 6.161 ( -18.145 3.103 -0.000) 18.408 6.639 ( 3.493 0.186 0.000) 3.498 7.695 ( -13.318 -4.172 -0.000) 13.956 18.109 ( -2.630 -0.213 -0.000) 2.639 18.483 ( -0.280 6.717 -0.000) 6.723 ======================= Grid point 235 (89/126) ======================= q-point: (-0.83 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( -1.205 -2.512 0.000) 2.786 1.504 ( -3.948 4.667 -0.000) 6.113 1.615 ( -1.176 8.113 -0.000) 8.198 2.064 ( 1.875 -4.488 0.000) 4.864 2.182 ( 2.093 -2.913 0.000) 3.587 2.489 ( 5.157 -5.590 0.000) 7.605 2.669 ( 5.525 4.752 0.000) 7.287 3.087 ( -0.069 -3.458 0.000) 3.458 3.141 ( -5.023 -4.372 -0.000) 6.659 4.578 ( 6.923 -0.010 0.000) 6.923 5.767 ( -19.922 -0.456 -0.000) 19.927 6.711 ( 3.636 -0.203 0.000) 3.642 7.351 ( -12.416 -2.403 -0.000) 12.647 18.050 ( -2.845 0.215 -0.000) 2.853 18.608 ( -2.429 7.603 -0.000) 7.981 ======================= Grid point 240 (90/126) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 0.878 -0.878 0.000) 1.242 1.514 ( -4.395 4.395 -0.000) 6.215 1.712 ( -5.273 5.273 -0.000) 7.457 2.010 ( 5.610 -5.610 0.000) 7.934 2.172 ( 2.476 -2.476 0.000) 3.501 2.478 ( 4.281 -4.281 0.000) 6.054 2.838 ( -3.070 3.070 -0.000) 4.342 2.979 ( 3.138 -3.138 0.000) 4.437 3.053 ( 2.797 -2.797 0.000) 3.956 4.672 ( 3.158 -3.158 0.000) 4.467 5.519 ( -9.398 9.398 -0.000) 13.291 6.756 ( 1.637 -1.637 0.000) 2.315 7.183 ( -4.684 4.684 -0.000) 6.624 18.020 ( -1.629 1.629 -0.000) 2.303 18.664 ( -5.604 5.604 -0.000) 7.926 ======================= Grid point 244 (91/126) ======================= q-point: ( 0.17 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( -1.908 -3.590 10.580) 11.335 1.446 ( 2.375 -4.893 4.582) 7.111 1.819 ( -0.145 -4.563 -7.018) 8.372 1.905 ( 2.985 -4.623 0.046) 5.503 2.205 ( -3.307 1.217 1.622) 3.880 2.251 ( 0.952 -0.634 -2.927) 3.142 2.443 ( 7.522 3.058 1.102) 8.194 2.979 ( 0.079 -8.149 -3.051) 8.702 3.234 ( -2.748 -5.295 -1.642) 6.188 4.294 ( 5.162 -1.825 -0.098) 5.476 6.087 ( -5.652 -19.701 3.421) 20.780 6.533 ( 3.067 -2.138 0.052) 3.740 7.602 ( -4.221 -11.750 -6.360) 14.012 18.141 ( -1.571 0.454 1.904) 2.510 18.913 ( -2.834 14.923 7.044) 16.743 ======================= Grid point 249 (92/126) ======================= q-point: ( 0.17 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 1.648 -6.408 10.246) 12.196 1.434 ( 3.234 -2.945 8.927) 9.941 1.729 ( 4.848 -7.974 -11.154) 14.543 1.876 ( 1.348 -2.457 4.714) 5.484 2.169 ( 0.394 -1.565 1.866) 2.467 2.248 ( 0.482 -0.810 -2.412) 2.589 2.661 ( 8.075 1.513 1.797) 8.410 2.851 ( 1.004 -5.823 -2.749) 6.517 3.066 ( -3.568 -3.094 -5.316) 7.111 4.402 ( 7.557 -2.027 -0.556) 7.844 5.618 ( 0.768 -16.992 4.391) 17.567 6.575 ( 4.611 -2.186 0.688) 5.149 7.310 ( -0.278 -9.668 -8.871) 13.124 18.124 ( -2.568 2.118 2.327) 4.062 19.100 ( -8.621 13.960 8.638) 18.542 ======================= Grid point 256 (93/126) ======================= q-point: ( 0.17 0.33 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 5.692 -5.692 11.881) 14.352 0.828 ( 11.290 -11.290 9.869) 18.771 1.394 ( 4.328 -4.328 29.395) 30.026 1.552 ( 5.466 -5.466 -13.386) 15.458 1.715 ( 10.819 -10.819 -11.595) 19.197 2.361 ( -1.311 1.311 2.747) 3.314 2.429 ( 2.182 -2.182 6.282) 6.999 2.895 ( -1.338 1.338 -4.231) 4.635 3.315 ( -5.895 5.895 -5.978) 10.259 4.181 ( 3.184 -3.184 -1.116) 4.639 4.530 ( 15.890 -15.890 3.078) 22.682 6.383 ( 2.259 -2.259 0.622) 3.254 6.881 ( 18.136 -18.136 -21.779) 33.647 18.304 ( -5.310 5.310 4.752) 8.887 19.753 ( -19.352 19.352 18.813) 33.210 ======================= Grid point 258 (94/126) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( -12.092 -0.000 -0.000) 12.092 1.493 ( -7.141 -0.000 -0.000) 7.141 1.523 ( -1.224 -0.000 -0.000) 1.224 2.095 ( 0.062 0.000 0.000) 0.062 2.146 ( 0.708 0.000 0.000) 0.708 2.327 ( 2.597 0.000 0.000) 2.597 2.427 ( 2.894 0.000 0.000) 2.894 3.268 ( -0.650 -0.000 -0.000) 0.650 3.314 ( -5.053 -0.000 -0.000) 5.053 4.276 ( -1.498 -0.000 -0.000) 1.498 6.353 ( -16.050 -0.000 -0.000) 16.050 6.540 ( -1.483 -0.000 -0.000) 1.483 8.072 ( 2.538 0.000 0.000) 2.538 18.169 ( 0.221 0.000 0.000) 0.221 18.376 ( -3.449 -0.000 -0.000) 3.449 ======================= Grid point 260 (95/126) ======================= q-point: ( 0.21 0.29 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 11.572 0.000 10.684) 15.750 0.640 ( 13.642 0.000 11.237) 17.674 1.351 ( 4.088 0.000 32.270) 32.528 1.485 ( 5.158 -0.000 -12.504) 13.526 1.602 ( 14.929 -0.000 -12.862) 19.706 2.377 ( -0.750 0.000 5.938) 5.986 2.400 ( 1.208 0.000 4.462) 4.623 2.913 ( -1.985 -0.000 -3.059) 3.647 3.391 ( -9.338 -0.000 -8.592) 12.689 4.123 ( 0.879 -0.000 -1.194) 1.483 4.378 ( 22.177 0.000 0.843) 22.193 6.350 ( 1.403 0.000 0.288) 1.432 6.674 ( 27.342 -0.000 -15.441) 31.401 18.364 ( -6.539 0.000 4.760) 8.088 19.984 ( -27.324 0.000 11.930) 29.815 ======================= Grid point 261 (96/126) ======================= q-point: ( 0.21 0.54 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 1.637 0.000 11.859) 11.972 1.410 ( 7.815 0.000 2.700) 8.269 1.833 ( 9.039 -0.000 -4.138) 9.941 1.859 ( 1.091 -0.000 -3.224) 3.404 2.232 ( 2.237 -0.000 -1.928) 2.953 2.294 ( -4.333 0.000 1.373) 4.545 2.323 ( -2.277 0.000 1.162) 2.556 2.979 ( 8.518 -0.000 -3.263) 9.122 3.262 ( 5.371 -0.000 -1.607) 5.606 4.239 ( 2.452 0.000 0.024) 2.452 6.145 ( 22.003 0.000 3.367) 22.259 6.500 ( 2.473 0.000 0.032) 2.473 7.646 ( 13.233 -0.000 -6.709) 14.837 18.158 ( -0.542 0.000 2.089) 2.158 18.943 ( -16.014 0.000 7.265) 17.585 ======================= Grid point 280 (97/126) ======================= q-point: ( 0.21 -0.71 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 0.000 2.740 0.000) 2.740 1.284 ( 0.000 -2.769 -0.000) 2.769 1.544 ( 0.000 -5.060 -0.000) 5.060 2.318 ( -0.000 3.133 -0.000) 3.133 2.335 ( 0.000 3.256 0.000) 3.256 2.439 ( -0.000 -2.100 0.000) 2.100 2.807 ( -0.000 -0.885 0.000) 0.885 3.087 ( 0.000 0.096 0.000) 0.096 3.098 ( -0.000 -0.656 -0.000) 0.656 4.804 ( 0.000 3.058 -0.000) 3.058 4.963 ( -0.000 -12.393 0.000) 12.393 6.810 ( 0.000 1.268 -0.000) 1.268 6.899 ( -0.000 -7.390 0.000) 7.390 17.954 ( 0.000 -1.369 0.000) 1.369 18.473 ( 0.000 -0.091 -0.000) 0.091 ======================= Grid point 283 (98/126) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( -1.454 9.896 -0.000) 10.003 1.510 ( -1.433 0.748 -0.000) 1.617 1.564 ( -1.173 0.612 -0.000) 1.324 2.089 ( -0.327 -3.054 0.000) 3.072 2.143 ( 1.764 1.091 0.000) 2.074 2.334 ( 5.426 -3.409 0.000) 6.408 2.408 ( 3.156 -0.934 0.000) 3.291 3.222 ( -1.467 -3.412 0.000) 3.714 3.353 ( -2.459 0.785 -0.000) 2.581 4.335 ( 4.037 0.021 0.000) 4.037 6.449 ( -10.066 3.373 -0.000) 10.616 6.579 ( 2.251 0.056 0.000) 2.252 7.912 ( -7.739 -5.227 -0.000) 9.339 18.152 ( -1.555 -0.019 -0.000) 1.555 18.488 ( -0.193 7.663 -0.000) 7.665 ======================= Grid point 288 (99/126) ======================= q-point: (-0.79 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( -1.221 -2.938 0.000) 3.182 1.557 ( -1.216 1.749 -0.000) 2.130 1.639 ( -1.366 6.834 -0.000) 6.969 2.035 ( 1.257 -4.005 0.000) 4.197 2.160 ( 0.022 -0.657 0.000) 0.657 2.370 ( 6.182 -4.893 0.000) 7.885 2.540 ( 6.827 3.204 0.000) 7.542 3.098 ( -0.822 -5.726 0.000) 5.785 3.245 ( -4.859 -3.881 -0.000) 6.219 4.437 ( 6.706 -0.464 0.000) 6.722 6.139 ( -16.264 -5.212 -0.000) 17.078 6.633 ( 3.850 -0.684 0.000) 3.910 7.592 ( -10.960 -6.278 -0.000) 12.630 18.107 ( -2.696 0.039 -0.000) 2.697 18.654 ( -2.084 10.275 -0.000) 10.484 ======================= Grid point 293 (100/126) ======================= q-point: (-0.79 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 0.093 -2.850 0.000) 2.851 1.571 ( -1.198 1.737 -0.000) 2.110 1.761 ( 1.098 5.885 -0.000) 5.986 1.939 ( 0.498 -7.340 0.000) 7.357 2.146 ( 0.112 -0.561 0.000) 0.572 2.384 ( 5.179 -4.913 0.000) 7.138 2.773 ( 7.212 5.308 0.000) 8.955 2.998 ( 2.385 -5.109 0.000) 5.638 3.027 ( -5.543 -6.689 0.000) 8.687 4.571 ( 6.578 -1.048 0.000) 6.661 5.736 ( -11.573 -2.340 -0.000) 11.807 6.701 ( 3.791 -0.974 0.000) 3.914 7.300 ( -6.739 -2.633 -0.000) 7.235 18.062 ( -2.442 1.065 -0.000) 2.665 18.780 ( -5.849 9.428 -0.000) 11.095 ======================= Grid point 302 (101/126) ======================= q-point: ( 0.21 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( -1.938 -8.538 9.733) 13.092 1.350 ( 4.878 -5.198 8.662) 11.218 1.657 ( 2.347 -9.815 -9.513) 13.869 1.829 ( 2.728 -4.468 0.110) 5.236 2.144 ( 1.000 -6.314 4.563) 7.854 2.291 ( -3.668 3.357 0.079) 4.973 2.508 ( 6.947 2.952 1.474) 7.691 2.839 ( 0.259 -5.177 -4.261) 6.710 3.130 ( -2.391 -4.313 -5.055) 7.062 4.254 ( 6.220 -2.024 -0.291) 6.548 5.614 ( -0.174 -26.639 4.213) 26.971 6.486 ( 3.717 -2.412 0.223) 4.436 7.320 ( -0.556 -16.123 -9.747) 18.848 18.173 ( -2.005 2.958 2.892) 4.597 19.245 ( -5.358 17.801 9.245) 20.762 ======================= Grid point 307 (102/126) ======================= q-point: ( 0.21 0.54 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 5.466 -5.466 11.746) 14.061 1.349 ( 5.640 -5.640 9.240) 12.206 1.570 ( 7.085 -7.085 -13.189) 16.564 1.808 ( 4.789 -4.789 1.332) 6.903 2.078 ( 5.216 -5.216 7.746) 10.697 2.287 ( -3.242 3.242 0.132) 4.587 2.640 ( 3.854 -3.854 3.159) 6.299 2.778 ( 0.981 -0.981 -4.076) 4.305 3.049 ( -1.108 1.108 -8.360) 8.506 4.336 ( 4.851 -4.851 -0.617) 6.887 5.284 ( 15.045 -15.045 4.248) 21.697 6.519 ( 3.518 -3.518 0.839) 5.045 7.115 ( 9.146 -9.146 -11.007) 16.984 18.185 ( -3.823 3.823 3.106) 6.236 19.381 ( -13.411 13.411 9.602) 21.258 ======================= Grid point 312 (103/126) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( -10.253 -0.000 -0.000) 10.253 1.524 ( 0.758 0.000 0.000) 0.758 1.576 ( -1.029 -0.000 -0.000) 1.029 2.096 ( 4.254 0.000 0.000) 4.254 2.124 ( -3.009 -0.000 -0.000) 3.009 2.273 ( 2.613 0.000 0.000) 2.613 2.375 ( 2.175 0.000 0.000) 2.175 3.237 ( 3.743 0.000 0.000) 3.743 3.379 ( -1.086 -0.000 -0.000) 1.086 4.293 ( -0.148 -0.000 -0.000) 0.148 6.552 ( -3.458 -0.000 -0.000) 3.458 6.555 ( -0.006 -0.000 -0.000) 0.006 7.992 ( 5.627 0.000 0.000) 5.627 18.168 ( -0.066 -0.000 -0.000) 0.066 18.490 ( -8.003 -0.000 -0.000) 8.003 ======================= Grid point 314 (104/126) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( 0.000 0.000 13.464) 13.464 0.462 ( 0.000 0.000 13.464) 13.464 1.312 ( 0.000 0.000 35.180) 35.180 1.430 ( -0.000 -0.000 -12.929) 12.929 1.430 ( -0.000 -0.000 -12.929) 12.929 2.385 ( 0.000 0.000 6.130) 6.130 2.385 ( 0.000 0.000 6.130) 6.130 2.942 ( -0.000 -0.000 -1.241) 1.241 3.528 ( -0.000 -0.000 -15.766) 15.766 4.114 ( -0.000 -0.000 -1.365) 1.365 4.114 ( -0.000 -0.000 -1.365) 1.365 6.335 ( 0.000 0.000 0.320) 0.320 6.335 ( 0.000 0.000 0.320) 0.320 18.438 ( 0.000 0.000 4.572) 4.572 20.325 ( -0.000 -0.000 -4.939) 4.939 ======================= Grid point 315 (105/126) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 10.115 0.000 5.627) 11.574 1.264 ( 5.312 0.000 12.414) 13.503 1.633 ( 10.553 -0.000 -7.566) 12.985 1.797 ( 5.287 -0.000 -3.648) 6.424 2.135 ( 7.133 0.000 6.608) 9.723 2.372 ( -3.360 0.000 2.215) 4.024 2.395 ( -4.029 -0.000 -0.123) 4.031 2.837 ( 4.839 -0.000 -4.774) 6.798 3.155 ( 4.529 -0.000 -5.082) 6.807 4.187 ( 2.658 -0.000 -0.200) 2.666 5.617 ( 29.834 0.000 4.057) 30.108 6.446 ( 2.803 0.000 0.081) 2.804 7.327 ( 18.387 -0.000 -9.961) 20.912 18.195 ( -3.435 0.000 3.100) 4.627 19.301 ( -19.377 0.000 9.348) 21.514 ======================= Grid point 338 (106/126) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 0.000 0.000 -6.302) 6.302 1.255 ( -0.000 -0.000 6.302) 6.302 1.483 ( 0.000 0.000 -0.000) 0.000 2.371 ( -0.000 -0.000 -5.304) 5.304 2.371 ( -0.000 -0.000 5.304) 5.304 2.395 ( 0.000 0.000 0.000) 0.000 2.791 ( 0.000 0.000 0.000) 0.000 3.091 ( -0.000 -0.000 -0.784) 0.784 3.091 ( 0.000 0.000 0.784) 0.784 4.835 ( -0.000 -0.000 -1.239) 1.239 4.835 ( -0.000 -0.000 1.239) 1.239 6.823 ( 0.000 0.000 -0.649) 0.649 6.823 ( 0.000 0.000 0.649) 0.649 17.940 ( -0.000 -0.000 0.000) 0.000 18.473 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 343 (107/126) ======================= q-point: (-0.75 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( -1.255 -2.424 0.000) 2.730 1.558 ( 0.760 -1.493 0.000) 1.675 1.673 ( -1.890 6.186 -0.000) 6.468 2.003 ( 1.938 -5.468 0.000) 5.801 2.179 ( -1.748 2.296 -0.000) 2.886 2.265 ( 3.737 -3.037 0.000) 4.816 2.412 ( 5.526 1.374 0.000) 5.695 3.114 ( -0.687 -7.092 0.000) 7.126 3.324 ( -2.832 -3.627 0.000) 4.602 4.324 ( 4.194 -1.108 0.000) 4.338 6.397 ( -9.008 -8.459 -0.000) 12.357 6.567 ( 2.507 -1.216 0.000) 2.786 7.771 ( -6.389 -8.992 0.000) 11.031 18.152 ( -1.656 0.049 -0.000) 1.657 18.688 ( -1.235 12.241 -0.000) 12.303 ======================= Grid point 348 (108/126) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( -0.715 -4.380 0.000) 4.438 1.565 ( 1.591 -0.792 0.000) 1.777 1.716 ( 1.875 -0.649 0.000) 1.984 1.946 ( 0.464 -3.618 0.000) 3.648 2.167 ( -2.160 1.326 -0.000) 2.534 2.280 ( 4.538 -3.915 0.000) 5.994 2.614 ( 8.074 3.943 0.000) 8.986 2.963 ( 1.084 -7.247 0.000) 7.328 3.137 ( -4.949 -6.498 0.000) 8.168 4.425 ( 7.494 -0.856 0.000) 7.543 5.958 ( -9.932 -12.448 0.000) 15.924 6.613 ( 4.546 -1.264 0.000) 4.719 7.438 ( -6.491 -9.124 0.000) 11.197 18.114 ( -2.608 0.836 -0.000) 2.739 18.892 ( -5.075 13.242 -0.000) 14.182 ======================= Grid point 353 (109/126) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 2.387 -2.387 0.000) 3.376 1.575 ( 1.250 -1.250 0.000) 1.768 1.738 ( 7.752 -7.752 0.000) 10.963 1.894 ( -2.724 2.724 -0.000) 3.853 2.158 ( -1.708 1.708 -0.000) 2.415 2.287 ( 4.700 -4.700 0.000) 6.647 2.830 ( 4.101 -4.101 0.000) 5.800 2.898 ( 4.443 -4.443 0.000) 6.283 2.926 ( -1.233 1.233 -0.000) 1.743 4.520 ( 4.363 -4.363 0.000) 6.171 5.688 ( 2.170 -2.170 0.000) 3.069 6.663 ( 2.970 -2.970 0.000) 4.200 7.253 ( 1.862 -1.862 0.000) 2.633 18.094 ( -2.173 2.173 -0.000) 3.073 18.980 ( -10.159 10.159 -0.000) 14.368 ======================= Grid point 362 (110/126) ======================= q-point: ( 0.25 0.50 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 0.260 -9.796 11.704) 15.265 1.213 ( 7.417 -8.700 9.854) 15.093 1.460 ( 3.696 -9.190 -12.612) 16.037 1.692 ( 5.804 -9.675 -7.161) 13.363 2.004 ( 2.073 -6.153 17.291) 18.470 2.359 ( -3.797 3.190 1.521) 5.187 2.542 ( 5.068 0.062 2.818) 5.799 2.785 ( -0.985 -0.042 -4.731) 4.833 3.087 ( -2.000 0.275 -9.639) 9.848 4.214 ( 6.380 -2.050 -0.565) 6.725 5.054 ( 7.420 -27.914 3.154) 29.055 6.439 ( 3.949 -2.268 0.400) 4.571 6.969 ( 4.935 -18.113 -10.579) 21.549 18.263 ( -3.354 5.798 3.562) 7.586 19.612 ( -8.839 18.136 8.872) 22.040 ======================= Grid point 368 (111/126) ======================= q-point: ( 0.29 0.71 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 1.077 0.000 0.000) 1.077 1.544 ( 3.839 0.000 0.000) 3.839 1.697 ( -6.778 -0.000 -0.000) 6.778 1.977 ( 7.574 0.000 0.000) 7.574 2.207 ( -4.862 -0.000 -0.000) 4.862 2.228 ( 1.652 0.000 0.000) 1.652 2.345 ( 0.721 0.000 0.000) 0.721 3.122 ( 7.527 0.000 0.000) 7.527 3.353 ( 3.557 0.000 0.000) 3.557 4.280 ( 1.406 0.000 0.000) 1.406 6.489 ( 9.611 0.000 0.000) 9.611 6.541 ( 1.442 0.000 0.000) 1.442 7.837 ( 9.968 0.000 0.000) 9.968 18.169 ( -0.084 -0.000 -0.000) 0.084 18.701 ( -12.971 -0.000 -0.000) 12.971 ======================= Grid point 372 (112/126) ======================= q-point: ( 0.29 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 11.217 0.000 9.196) 14.504 1.103 ( 10.810 0.000 12.446) 16.485 1.423 ( 9.888 -0.000 -11.047) 14.825 1.625 ( 12.217 -0.000 -11.200) 16.574 1.985 ( 6.356 0.000 20.330) 21.300 2.428 ( -2.207 0.000 2.911) 3.653 2.460 ( -2.002 0.000 1.809) 2.698 2.798 ( -0.958 -0.000 -4.877) 4.970 3.110 ( -0.443 -0.000 -10.142) 10.152 4.138 ( 2.119 -0.000 -0.547) 2.189 4.982 ( 32.261 0.000 2.524) 32.359 6.392 ( 2.381 0.000 0.146) 2.386 6.920 ( 21.359 -0.000 -9.776) 23.490 18.300 ( -6.828 0.000 3.688) 7.761 19.706 ( -20.322 0.000 8.055) 21.861 ======================= Grid point 404 (113/126) ======================= q-point: (-0.71 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( -1.540 -5.272 0.000) 5.493 1.519 ( 2.711 -2.277 0.000) 3.540 1.713 ( -1.754 -3.746 0.000) 4.136 1.890 ( 4.823 -4.753 0.000) 6.771 2.224 ( 1.175 -0.935 0.000) 1.502 2.229 ( -3.894 2.647 -0.000) 4.709 2.460 ( 7.098 3.176 0.000) 7.776 2.950 ( 0.274 -8.685 0.000) 8.689 3.216 ( -2.780 -6.739 0.000) 7.290 4.293 ( 5.052 -1.888 0.000) 5.393 6.118 ( -5.604 -19.022 0.000) 19.830 6.533 ( 3.095 -2.057 0.000) 3.716 7.546 ( -3.933 -13.447 0.000) 14.011 18.160 ( -1.735 0.945 -0.000) 1.976 18.976 ( -3.017 16.146 -0.000) 16.425 ======================= Grid point 409 (114/126) ======================= q-point: (-0.71 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 1.121 -4.993 0.000) 5.117 1.527 ( 3.260 -2.992 0.000) 4.425 1.596 ( 5.405 -9.414 0.000) 10.855 1.899 ( 3.156 -2.973 0.000) 4.335 2.209 ( -3.290 2.803 -0.000) 4.322 2.218 ( 1.407 -1.964 0.000) 2.416 2.682 ( 8.130 2.138 0.000) 8.407 2.828 ( 2.501 -5.656 0.000) 6.185 3.005 ( -4.217 -5.727 0.000) 7.112 4.397 ( 7.411 -2.076 0.000) 7.697 5.657 ( 0.791 -16.785 0.000) 16.803 6.582 ( 4.858 -2.004 0.000) 5.255 7.232 ( 0.266 -11.013 0.000) 11.016 18.147 ( -2.882 2.518 -0.000) 3.827 19.176 ( -9.002 14.652 -0.000) 17.197 ======================= Grid point 423 (115/126) ======================= q-point: ( 0.29 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 5.093 -5.093 13.337) 15.158 1.010 ( 10.651 -10.651 10.965) 18.631 1.309 ( 5.312 -5.312 -14.094) 15.971 1.469 ( 10.623 -10.623 -12.316) 19.426 1.921 ( 2.281 -2.281 25.332) 25.536 2.417 ( -2.617 2.617 2.686) 4.573 2.516 ( 2.170 -2.170 3.459) 4.624 2.823 ( -2.924 2.924 -3.562) 5.458 3.126 ( -2.824 2.824 -13.551) 14.127 4.164 ( 3.343 -3.343 -0.802) 4.796 4.563 ( 18.510 -18.510 0.902) 26.193 6.393 ( 2.471 -2.471 0.437) 3.521 6.644 ( 12.449 -12.449 -7.275) 19.049 18.383 ( -5.326 5.326 3.703) 8.393 19.938 ( -12.954 12.954 4.710) 18.915 ======================= Grid point 424 (116/126) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 6.507 0.000 0.000) 6.507 1.478 ( 1.786 0.000 0.000) 1.786 1.774 ( -0.351 -0.000 -0.000) 0.351 1.793 ( 10.649 0.000 0.000) 10.649 2.215 ( -0.450 -0.000 -0.000) 0.450 2.306 ( -4.713 -0.000 -0.000) 4.713 2.350 ( -1.298 -0.000 -0.000) 1.298 2.948 ( 9.176 0.000 0.000) 9.176 3.245 ( 6.861 0.000 0.000) 6.861 4.240 ( 2.514 0.000 0.000) 2.514 6.175 ( 21.293 0.000 0.000) 21.293 6.500 ( 2.456 0.000 0.000) 2.456 7.587 ( 14.961 0.000 0.000) 14.961 18.178 ( -1.056 -0.000 -0.000) 1.056 19.007 ( -17.244 -0.000 -0.000) 17.244 ======================= Grid point 428 (117/126) ======================= q-point: ( 0.33 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 8.857 0.000 12.328) 15.179 0.854 ( 12.477 0.000 13.049) 18.054 1.257 ( 6.117 -0.000 -13.281) 14.622 1.346 ( 13.255 -0.000 -14.172) 19.405 1.900 ( 2.372 0.000 26.934) 27.039 2.461 ( -1.078 0.000 3.362) 3.530 2.475 ( 0.101 0.000 3.261) 3.262 2.861 ( -4.526 -0.000 -2.571) 5.205 3.162 ( -3.929 -0.000 -15.414) 15.907 4.104 ( 1.142 -0.000 -0.864) 1.432 4.381 ( 25.292 0.000 -0.182) 25.292 6.354 ( 1.355 0.000 0.202) 1.370 6.521 ( 16.471 -0.000 -4.211) 17.000 18.443 ( -6.335 0.000 3.656) 7.314 20.078 ( -15.146 0.000 1.414) 15.212 ======================= Grid point 466 (118/126) ======================= q-point: (-0.67 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( -0.356 -6.945 0.000) 6.954 1.456 ( 3.390 -4.352 0.000) 5.517 1.538 ( 0.351 -11.785 0.000) 11.790 1.787 ( 6.656 -7.187 0.000) 9.796 2.221 ( -0.898 0.240 -0.000) 0.930 2.289 ( -4.586 3.368 -0.000) 5.690 2.526 ( 7.224 3.066 0.000) 7.848 2.795 ( 0.897 -5.906 0.000) 5.974 3.074 ( -2.420 -6.755 0.000) 7.175 4.252 ( 6.135 -2.137 0.000) 6.496 5.652 ( -0.031 -26.704 0.000) 26.704 6.488 ( 3.848 -2.327 0.000) 4.497 7.235 ( -0.400 -17.131 0.000) 17.136 18.201 ( -2.186 3.353 -0.000) 4.003 19.325 ( -5.430 18.218 -0.000) 19.010 ======================= Grid point 471 (119/126) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 3.891 -3.891 0.000) 5.503 1.404 ( 8.604 -8.604 0.000) 12.167 1.444 ( 5.153 -5.153 0.000) 7.288 1.779 ( 8.839 -8.839 0.000) 12.501 2.206 ( -0.356 0.356 -0.000) 0.503 2.277 ( -3.848 3.848 -0.000) 5.442 2.667 ( 3.740 -3.740 0.000) 5.290 2.750 ( 2.013 -2.013 0.000) 2.847 2.946 ( -0.081 0.081 -0.000) 0.114 4.330 ( 4.848 -4.848 0.000) 6.856 5.322 ( 15.441 -15.441 0.000) 21.836 6.527 ( 3.594 -3.594 0.000) 5.083 7.019 ( 9.376 -9.376 0.000) 13.260 18.215 ( -4.102 4.102 -0.000) 5.802 19.463 ( -13.311 13.311 -0.000) 18.825 ======================= Grid point 481 (120/126) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 7.709 0.000 0.000) 7.709 1.415 ( 4.879 0.000 0.000) 4.879 1.553 ( 13.067 0.000 0.000) 13.067 1.698 ( 8.032 0.000 0.000) 8.032 2.233 ( -0.600 -0.000 -0.000) 0.600 2.391 ( -3.712 -0.000 -0.000) 3.712 2.397 ( -3.216 -0.000 -0.000) 3.216 2.787 ( 5.808 0.000 0.000) 5.808 3.099 ( 6.986 0.000 0.000) 6.986 4.185 ( 2.798 0.000 0.000) 2.798 5.653 ( 30.026 0.000 0.000) 30.026 6.447 ( 2.775 0.000 0.000) 2.775 7.240 ( 19.168 0.000 0.000) 19.168 18.224 ( -3.819 -0.000 -0.000) 3.819 19.382 ( -19.604 -0.000 -0.000) 19.604 ======================= Grid point 485 (121/126) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 0.000 0.000 13.805) 13.805 0.701 ( 0.000 0.000 13.805) 13.805 1.193 ( -0.000 -0.000 -13.919) 13.919 1.193 ( -0.000 -0.000 -13.919) 13.919 1.878 ( 0.000 0.000 28.093) 28.093 2.471 ( 0.000 0.000 3.517) 3.517 2.471 ( 0.000 0.000 3.517) 3.517 2.923 ( -0.000 -0.000 -0.803) 0.803 3.216 ( -0.000 -0.000 -18.552) 18.552 4.093 ( -0.000 -0.000 -0.991) 0.991 4.093 ( -0.000 -0.000 -0.991) 0.991 6.340 ( 0.000 0.000 0.224) 0.224 6.340 ( 0.000 0.000 0.224) 0.224 18.513 ( 0.000 0.000 3.535) 3.535 20.244 ( -0.000 -0.000 -3.795) 3.795 ======================= Grid point 530 (122/126) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 1.266 -6.481 0.000) 6.604 1.286 ( 2.564 -12.406 0.000) 12.668 1.334 ( 5.191 -7.691 0.000) 9.279 1.580 ( 9.762 -13.107 0.000) 16.343 2.217 ( -0.498 -0.776 0.000) 0.923 2.362 ( -4.541 3.749 -0.000) 5.889 2.566 ( 5.514 0.532 0.000) 5.540 2.738 ( -0.419 0.334 -0.000) 0.536 2.973 ( -1.660 -2.681 0.000) 3.153 4.209 ( 6.357 -2.180 0.000) 6.720 5.080 ( 7.947 -28.835 0.000) 29.910 6.442 ( 4.180 -2.190 0.000) 4.719 6.880 ( 4.295 -17.385 0.000) 17.908 18.297 ( -3.469 5.962 -0.000) 6.898 19.686 ( -8.210 16.940 -0.000) 18.825 ======================= Grid point 540 (123/126) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 7.314 0.000 0.000) 7.314 1.272 ( 9.267 0.000 0.000) 9.267 1.280 ( 13.579 0.000 0.000) 13.579 1.456 ( 15.610 0.000 0.000) 15.610 2.222 ( 1.528 0.000 0.000) 1.528 2.454 ( -2.474 -0.000 -0.000) 2.474 2.464 ( -2.907 -0.000 -0.000) 2.907 2.746 ( -1.847 -0.000 -0.000) 1.847 2.992 ( 3.023 0.000 0.000) 3.023 4.132 ( 2.286 0.000 0.000) 2.286 5.003 ( 33.434 0.000 0.000) 33.434 6.394 ( 2.352 0.000 0.000) 2.352 6.839 ( 19.900 0.000 0.000) 19.900 18.335 ( -6.924 -0.000 -0.000) 6.924 19.771 ( -18.413 -0.000 -0.000) 18.413 ======================= Grid point 594 (124/126) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 3.442 -3.442 0.000) 4.867 1.081 ( 6.772 -6.772 0.000) 9.577 1.168 ( 7.859 -7.859 0.000) 11.114 1.297 ( 13.636 -13.636 0.000) 19.284 2.198 ( 0.815 -0.815 0.000) 1.152 2.434 ( -3.306 3.306 -0.000) 4.676 2.546 ( 2.130 -2.130 0.000) 3.013 2.788 ( -3.662 3.662 -0.000) 5.178 2.964 ( -1.009 1.009 -0.000) 1.427 4.156 ( 3.413 -3.413 0.000) 4.826 4.569 ( 19.384 -19.384 0.000) 27.413 6.397 ( 2.558 -2.558 0.000) 3.618 6.585 ( 10.462 -10.462 0.000) 14.796 18.418 ( -5.305 5.305 -0.000) 7.503 19.972 ( -10.694 10.694 -0.000) 15.123 ======================= Grid point 599 (125/126) ======================= q-point: ( 0.46 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 4.696 0.000 0.000) 4.696 1.036 ( 9.770 0.000 0.000) 9.770 1.071 ( 9.350 0.000 0.000) 9.350 1.118 ( 15.961 0.000 0.000) 15.961 2.190 ( 1.320 0.000 0.000) 1.320 2.491 ( -1.221 -0.000 -0.000) 1.221 2.499 ( -0.647 -0.000 -0.000) 0.647 2.836 ( -6.047 -0.000 -0.000) 6.047 2.980 ( -1.119 -0.000 -0.000) 1.119 4.096 ( 1.255 0.000 0.000) 1.255 4.379 ( 26.148 0.000 0.000) 26.148 6.356 ( 1.335 0.000 0.000) 1.335 6.488 ( 13.637 0.000 0.000) 13.637 18.477 ( -6.252 -0.000 -0.000) 6.252 20.085 ( -11.745 -0.000 -0.000) 11.745 ======================= Grid point 659 (126/126) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.10e-04 1.10e-04 6.53e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -0.000 -0.000 -0.000) 0.000 0.930 ( -0.000 -0.000 -0.000) 0.000 0.963 ( 0.000 0.000 0.000) 0.000 0.963 ( 0.000 0.000 0.000) 0.000 2.176 ( 0.000 0.000 0.000) 0.000 2.503 ( 0.000 0.000 0.000) 0.000 2.503 ( 0.000 0.000 0.000) 0.000 2.919 ( 0.000 0.000 0.000) 0.000 2.998 ( 0.000 0.000 0.000) 0.000 4.083 ( 0.000 0.000 0.000) 0.000 4.083 ( 0.000 0.000 0.000) 0.000 6.342 ( 0.000 0.000 0.000) 0.000 6.342 ( 0.000 0.000 0.000) 0.000 18.546 ( 0.000 0.000 0.000) 0.000 20.208 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/17280 10.0 265.061 265.061 315.020 0.000 0.000 0.000 3/17280 20.0 58.733 58.733 84.378 0.000 0.000 0.000 3/17280 30.0 26.848 26.848 42.794 0.000 0.000 0.000 3/17280 40.0 16.497 16.497 27.590 0.000 0.000 0.000 3/17280 50.0 11.676 11.676 20.040 0.000 0.000 0.000 3/17280 60.0 8.981 8.981 15.649 0.000 0.000 0.000 3/17280 70.0 7.291 7.291 12.821 0.000 0.000 0.000 3/17280 80.0 6.145 6.145 10.865 0.000 0.000 0.000 3/17280 90.0 5.319 5.319 9.438 0.000 0.000 0.000 3/17280 100.0 4.698 4.698 8.356 0.000 0.000 0.000 3/17280 110.0 4.216 4.216 7.510 0.000 0.000 0.000 3/17280 120.0 3.832 3.832 6.832 0.000 0.000 0.000 3/17280 130.0 3.519 3.519 6.280 0.000 0.000 0.000 3/17280 140.0 3.260 3.260 5.822 0.000 0.000 0.000 3/17280 150.0 3.042 3.042 5.436 0.000 0.000 0.000 3/17280 160.0 2.858 2.858 5.109 0.000 0.000 0.000 3/17280 170.0 2.698 2.698 4.826 0.000 0.000 0.000 3/17280 180.0 2.560 2.560 4.580 0.000 0.000 0.000 3/17280 190.0 2.438 2.438 4.364 0.000 0.000 0.000 3/17280 200.0 2.330 2.330 4.172 0.000 0.000 0.000 3/17280 210.0 2.234 2.234 4.001 0.000 0.000 0.000 3/17280 220.0 2.147 2.147 3.846 0.000 0.000 0.000 3/17280 230.0 2.068 2.068 3.705 0.000 0.000 0.000 3/17280 240.0 1.996 1.996 3.577 0.000 0.000 0.000 3/17280 250.0 1.930 1.930 3.458 0.000 0.000 0.000 3/17280 260.0 1.869 1.869 3.349 0.000 0.000 0.000 3/17280 270.0 1.812 1.812 3.248 0.000 0.000 0.000 3/17280 280.0 1.759 1.759 3.153 0.000 0.000 0.000 3/17280 290.0 1.710 1.710 3.065 0.000 0.000 0.000 3/17280 300.0 1.664 1.664 2.982 0.000 0.000 0.000 3/17280 310.0 1.620 1.620 2.903 0.000 0.000 0.000 3/17280 320.0 1.579 1.579 2.829 0.000 0.000 0.000 3/17280 330.0 1.540 1.540 2.759 0.000 0.000 0.000 3/17280 340.0 1.503 1.503 2.693 0.000 0.000 0.000 3/17280 350.0 1.468 1.468 2.630 0.000 0.000 0.000 3/17280 360.0 1.435 1.435 2.570 0.000 0.000 0.000 3/17280 370.0 1.403 1.403 2.513 0.000 0.000 0.000 3/17280 380.0 1.373 1.373 2.458 0.000 0.000 0.000 3/17280 390.0 1.344 1.344 2.406 0.000 0.000 0.000 3/17280 400.0 1.316 1.316 2.356 0.000 0.000 0.000 3/17280 410.0 1.289 1.289 2.308 0.000 0.000 0.000 3/17280 420.0 1.264 1.264 2.262 0.000 0.000 0.000 3/17280 430.0 1.239 1.239 2.217 0.000 0.000 0.000 3/17280 440.0 1.215 1.215 2.175 0.000 0.000 0.000 3/17280 450.0 1.193 1.193 2.134 0.000 0.000 0.000 3/17280 460.0 1.171 1.171 2.095 0.000 0.000 0.000 3/17280 470.0 1.150 1.150 2.057 0.000 0.000 0.000 3/17280 480.0 1.130 1.130 2.020 0.000 0.000 0.000 3/17280 490.0 1.110 1.110 1.984 0.000 0.000 0.000 3/17280 500.0 1.091 1.091 1.950 0.000 0.000 0.000 3/17280 510.0 1.073 1.073 1.917 0.000 0.000 0.000 3/17280 520.0 1.055 1.055 1.885 0.000 0.000 0.000 3/17280 530.0 1.038 1.038 1.854 0.000 0.000 0.000 3/17280 540.0 1.021 1.021 1.824 0.000 0.000 0.000 3/17280 550.0 1.005 1.005 1.795 0.000 0.000 0.000 3/17280 560.0 0.990 0.990 1.767 0.000 0.000 0.000 3/17280 570.0 0.974 0.974 1.740 0.000 0.000 0.000 3/17280 580.0 0.960 0.960 1.714 0.000 0.000 0.000 3/17280 590.0 0.946 0.946 1.688 0.000 0.000 0.000 3/17280 600.0 0.932 0.932 1.663 0.000 0.000 0.000 3/17280 610.0 0.918 0.918 1.639 0.000 0.000 0.000 3/17280 620.0 0.905 0.905 1.615 0.000 0.000 0.000 3/17280 630.0 0.893 0.893 1.593 0.000 0.000 0.000 3/17280 640.0 0.880 0.880 1.570 0.000 0.000 0.000 3/17280 650.0 0.868 0.868 1.549 0.000 0.000 0.000 3/17280 660.0 0.857 0.857 1.528 0.000 0.000 0.000 3/17280 670.0 0.845 0.845 1.507 0.000 0.000 0.000 3/17280 680.0 0.834 0.834 1.487 0.000 0.000 0.000 3/17280 690.0 0.823 0.823 1.468 0.000 0.000 0.000 3/17280 700.0 0.813 0.813 1.449 0.000 0.000 0.000 3/17280 710.0 0.803 0.803 1.430 0.000 0.000 0.000 3/17280 720.0 0.793 0.793 1.412 0.000 0.000 0.000 3/17280 730.0 0.783 0.783 1.395 0.000 0.000 0.000 3/17280 740.0 0.773 0.773 1.378 0.000 0.000 0.000 3/17280 750.0 0.764 0.764 1.361 0.000 0.000 0.000 3/17280 760.0 0.755 0.755 1.345 0.000 0.000 0.000 3/17280 770.0 0.746 0.746 1.329 0.000 0.000 0.000 3/17280 780.0 0.737 0.737 1.313 0.000 0.000 0.000 3/17280 790.0 0.729 0.729 1.298 0.000 0.000 0.000 3/17280 800.0 0.721 0.721 1.283 0.000 0.000 0.000 3/17280 810.0 0.713 0.713 1.268 0.000 0.000 0.000 3/17280 820.0 0.705 0.705 1.254 0.000 0.000 0.000 3/17280 830.0 0.697 0.697 1.240 0.000 0.000 0.000 3/17280 840.0 0.689 0.689 1.227 0.000 0.000 0.000 3/17280 850.0 0.682 0.682 1.213 0.000 0.000 0.000 3/17280 860.0 0.675 0.675 1.200 0.000 0.000 0.000 3/17280 870.0 0.668 0.668 1.187 0.000 0.000 0.000 3/17280 880.0 0.661 0.661 1.175 0.000 0.000 0.000 3/17280 890.0 0.654 0.654 1.163 0.000 0.000 0.000 3/17280 900.0 0.647 0.647 1.151 0.000 0.000 0.000 3/17280 910.0 0.641 0.641 1.139 0.000 0.000 0.000 3/17280 920.0 0.634 0.634 1.127 0.000 0.000 0.000 3/17280 930.0 0.628 0.628 1.116 0.000 0.000 0.000 3/17280 940.0 0.622 0.622 1.105 0.000 0.000 0.000 3/17280 950.0 0.616 0.616 1.094 0.000 0.000 0.000 3/17280 960.0 0.610 0.610 1.084 0.000 0.000 0.000 3/17280 970.0 0.604 0.604 1.073 0.000 0.000 0.000 3/17280 980.0 0.598 0.598 1.063 0.000 0.000 0.000 3/17280 990.0 0.593 0.593 1.053 0.000 0.000 0.000 3/17280 1000.0 0.587 0.587 1.043 0.000 0.000 0.000 3/17280 Thermal conductivity related properties were written into "kappa-m41224.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:40:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|