----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:35:03]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P3_121 (152) Number of symmetry operations in supercell: 108 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.110749674359681 0.000000000000000 0.000000000000000 b -2.055374837179841 3.560013646594093 0.000000000000000 c 0.000000000000000 0.000000000000000 9.396425400000000 Atomic positions (fractional): *1 S 0.50872339614354 0.50872339614354 0.50000000000000 32.065 2 S 0.00000000000000 0.49127660385646 0.16666666666667 32.065 3 S 0.49127660385646 0.00000000000000 0.83333333333333 32.065 *4 Hg 0.69888683379147 0.69888683379147 0.00000000000000 200.590 5 Hg 0.00000000000000 0.30111316620853 0.66666666666667 200.590 6 Hg 0.30111316620853 0.00000000000000 0.33333333333333 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.110749674359681 0.000000000000000 0.000000000000000 b -2.055374837179841 3.560013646594093 0.000000000000000 c 0.000000000000000 0.000000000000000 9.396425400000000 Atomic positions (fractional): *1 S 0.50872339614354 0.50872339614354 0.50000000000000 32.065 > 1 2 S 0.00000000000000 0.49127660385646 0.16666666666667 32.065 > 2 3 S 0.49127660385646 0.00000000000000 0.83333333333333 32.065 > 3 *4 Hg 0.69888683379147 0.69888683379147 0.00000000000000 200.590 > 4 5 Hg 0.00000000000000 0.30111316620853 0.66666666666667 200.590 > 5 6 Hg 0.30111316620853 0.00000000000000 0.33333333333333 200.590 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.332249023079044 0.000000000000000 0.000000000000000 b -6.166124511539524 10.680040939782279 0.000000000000000 c 0.000000000000000 0.000000000000000 18.792850800000000 Atomic positions (fractional): *1 S 0.16957446538118 0.16957446538118 0.25000000000000 32.065 > 1 2 S 0.50290779871451 0.16957446538118 0.25000000000000 32.065 > 1 3 S 0.83624113204785 0.16957446538118 0.25000000000000 32.065 > 1 4 S 0.16957446538118 0.50290779871451 0.25000000000000 32.065 > 1 5 S 0.50290779871451 0.50290779871451 0.25000000000000 32.065 > 1 6 S 0.83624113204785 0.50290779871451 0.25000000000000 32.065 > 1 7 S 0.16957446538118 0.83624113204785 0.25000000000000 32.065 > 1 8 S 0.50290779871451 0.83624113204785 0.25000000000000 32.065 > 1 9 S 0.83624113204785 0.83624113204785 0.25000000000000 32.065 > 1 10 S 0.16957446538118 0.16957446538118 0.75000000000000 32.065 > 1 11 S 0.50290779871451 0.16957446538118 0.75000000000000 32.065 > 1 12 S 0.83624113204785 0.16957446538118 0.75000000000000 32.065 > 1 13 S 0.16957446538118 0.50290779871451 0.75000000000000 32.065 > 1 14 S 0.50290779871451 0.50290779871451 0.75000000000000 32.065 > 1 15 S 0.83624113204785 0.50290779871451 0.75000000000000 32.065 > 1 16 S 0.16957446538118 0.83624113204785 0.75000000000000 32.065 > 1 17 S 0.50290779871451 0.83624113204785 0.75000000000000 32.065 > 1 18 S 0.83624113204785 0.83624113204785 0.75000000000000 32.065 > 1 19 S 0.00000000000000 0.16375886795215 0.08333333333333 32.065 > 2 20 S 0.33333333333333 0.16375886795215 0.08333333333333 32.065 > 2 21 S 0.66666666666667 0.16375886795215 0.08333333333333 32.065 > 2 22 S 0.00000000000000 0.49709220128549 0.08333333333333 32.065 > 2 23 S 0.33333333333333 0.49709220128549 0.08333333333333 32.065 > 2 24 S 0.66666666666667 0.49709220128549 0.08333333333333 32.065 > 2 25 S 0.00000000000000 0.83042553461882 0.08333333333333 32.065 > 2 26 S 0.33333333333333 0.83042553461882 0.08333333333333 32.065 > 2 27 S 0.66666666666667 0.83042553461882 0.08333333333333 32.065 > 2 28 S 0.00000000000000 0.16375886795215 0.58333333333333 32.065 > 2 29 S 0.33333333333333 0.16375886795215 0.58333333333333 32.065 > 2 30 S 0.66666666666667 0.16375886795215 0.58333333333333 32.065 > 2 31 S 0.00000000000000 0.49709220128549 0.58333333333333 32.065 > 2 32 S 0.33333333333333 0.49709220128549 0.58333333333333 32.065 > 2 33 S 0.66666666666667 0.49709220128549 0.58333333333333 32.065 > 2 34 S 0.00000000000000 0.83042553461882 0.58333333333333 32.065 > 2 35 S 0.33333333333333 0.83042553461882 0.58333333333333 32.065 > 2 36 S 0.66666666666667 0.83042553461882 0.58333333333333 32.065 > 2 37 S 0.16375886795215 0.00000000000000 0.41666666666667 32.065 > 3 38 S 0.49709220128549 0.00000000000000 0.41666666666667 32.065 > 3 39 S 0.83042553461882 0.00000000000000 0.41666666666667 32.065 > 3 40 S 0.16375886795215 0.33333333333333 0.41666666666667 32.065 > 3 41 S 0.49709220128549 0.33333333333333 0.41666666666667 32.065 > 3 42 S 0.83042553461882 0.33333333333333 0.41666666666667 32.065 > 3 43 S 0.16375886795215 0.66666666666667 0.41666666666667 32.065 > 3 44 S 0.49709220128549 0.66666666666667 0.41666666666667 32.065 > 3 45 S 0.83042553461882 0.66666666666667 0.41666666666667 32.065 > 3 46 S 0.16375886795215 0.00000000000000 0.91666666666667 32.065 > 3 47 S 0.49709220128549 0.00000000000000 0.91666666666667 32.065 > 3 48 S 0.83042553461882 0.00000000000000 0.91666666666667 32.065 > 3 49 S 0.16375886795215 0.33333333333333 0.91666666666667 32.065 > 3 50 S 0.49709220128549 0.33333333333333 0.91666666666667 32.065 > 3 51 S 0.83042553461882 0.33333333333333 0.91666666666667 32.065 > 3 52 S 0.16375886795215 0.66666666666667 0.91666666666667 32.065 > 3 53 S 0.49709220128549 0.66666666666667 0.91666666666667 32.065 > 3 54 S 0.83042553461882 0.66666666666667 0.91666666666667 32.065 > 3 *55 Hg 0.23296227793049 0.23296227793049 0.00000000000000 200.590 > 4 56 Hg 0.56629561126382 0.23296227793049 0.00000000000000 200.590 > 4 57 Hg 0.89962894459716 0.23296227793049 0.00000000000000 200.590 > 4 58 Hg 0.23296227793049 0.56629561126382 0.00000000000000 200.590 > 4 59 Hg 0.56629561126382 0.56629561126382 0.00000000000000 200.590 > 4 60 Hg 0.89962894459716 0.56629561126382 0.00000000000000 200.590 > 4 61 Hg 0.23296227793049 0.89962894459716 0.00000000000000 200.590 > 4 62 Hg 0.56629561126382 0.89962894459716 0.00000000000000 200.590 > 4 63 Hg 0.89962894459716 0.89962894459716 0.00000000000000 200.590 > 4 64 Hg 0.23296227793049 0.23296227793049 0.50000000000000 200.590 > 4 65 Hg 0.56629561126382 0.23296227793049 0.50000000000000 200.590 > 4 66 Hg 0.89962894459716 0.23296227793049 0.50000000000000 200.590 > 4 67 Hg 0.23296227793049 0.56629561126382 0.50000000000000 200.590 > 4 68 Hg 0.56629561126382 0.56629561126382 0.50000000000000 200.590 > 4 69 Hg 0.89962894459716 0.56629561126382 0.50000000000000 200.590 > 4 70 Hg 0.23296227793049 0.89962894459716 0.50000000000000 200.590 > 4 71 Hg 0.56629561126382 0.89962894459716 0.50000000000000 200.590 > 4 72 Hg 0.89962894459716 0.89962894459716 0.50000000000000 200.590 > 4 73 Hg 0.00000000000000 0.10037105540284 0.33333333333333 200.590 > 5 74 Hg 0.33333333333333 0.10037105540284 0.33333333333333 200.590 > 5 75 Hg 0.66666666666667 0.10037105540284 0.33333333333333 200.590 > 5 76 Hg 0.00000000000000 0.43370438873618 0.33333333333333 200.590 > 5 77 Hg 0.33333333333333 0.43370438873618 0.33333333333333 200.590 > 5 78 Hg 0.66666666666667 0.43370438873618 0.33333333333333 200.590 > 5 79 Hg 0.00000000000000 0.76703772206951 0.33333333333333 200.590 > 5 80 Hg 0.33333333333333 0.76703772206951 0.33333333333333 200.590 > 5 81 Hg 0.66666666666667 0.76703772206951 0.33333333333333 200.590 > 5 82 Hg 0.00000000000000 0.10037105540284 0.83333333333333 200.590 > 5 83 Hg 0.33333333333333 0.10037105540284 0.83333333333333 200.590 > 5 84 Hg 0.66666666666667 0.10037105540284 0.83333333333333 200.590 > 5 85 Hg 0.00000000000000 0.43370438873618 0.83333333333333 200.590 > 5 86 Hg 0.33333333333333 0.43370438873618 0.83333333333333 200.590 > 5 87 Hg 0.66666666666667 0.43370438873618 0.83333333333333 200.590 > 5 88 Hg 0.00000000000000 0.76703772206951 0.83333333333333 200.590 > 5 89 Hg 0.33333333333333 0.76703772206951 0.83333333333333 200.590 > 5 90 Hg 0.66666666666667 0.76703772206951 0.83333333333333 200.590 > 5 91 Hg 0.10037105540284 0.00000000000000 0.16666666666667 200.590 > 6 92 Hg 0.43370438873618 0.00000000000000 0.16666666666667 200.590 > 6 93 Hg 0.76703772206951 0.00000000000000 0.16666666666667 200.590 > 6 94 Hg 0.10037105540284 0.33333333333333 0.16666666666667 200.590 > 6 95 Hg 0.43370438873618 0.33333333333333 0.16666666666667 200.590 > 6 96 Hg 0.76703772206951 0.33333333333333 0.16666666666667 200.590 > 6 97 Hg 0.10037105540284 0.66666666666667 0.16666666666667 200.590 > 6 98 Hg 0.43370438873618 0.66666666666667 0.16666666666667 200.590 > 6 99 Hg 0.76703772206951 0.66666666666667 0.16666666666667 200.590 > 6 100 Hg 0.10037105540284 0.00000000000000 0.66666666666667 200.590 > 6 101 Hg 0.43370438873618 0.00000000000000 0.66666666666667 200.590 > 6 102 Hg 0.76703772206951 0.00000000000000 0.66666666666667 200.590 > 6 103 Hg 0.10037105540284 0.33333333333333 0.66666666666667 200.590 > 6 104 Hg 0.43370438873618 0.33333333333333 0.66666666666667 200.590 > 6 105 Hg 0.76703772206951 0.33333333333333 0.66666666666667 200.590 > 6 106 Hg 0.10037105540284 0.66666666666667 0.66666666666667 200.590 > 6 107 Hg 0.43370438873618 0.66666666666667 0.66666666666667 200.590 > 6 108 Hg 0.76703772206951 0.66666666666667 0.66666666666667 200.590 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.0251756 -0.0000000 0.0000000 -0.0000000 9.0251756 0.0000000 0.0000000 0.0000000 11.7148287 -------------------------- Born effective charges -------------------------- 1 S -2.3088638 0.3721200 -0.2183601 0.3721200 -1.8791766 0.1260703 -0.2917782 0.1684582 -2.4731359 2 S -2.3088638 -0.3721200 0.2183601 -0.3721200 -1.8791766 0.1260703 0.2917782 0.1684582 -2.4731359 3 S -1.6643330 -0.0000000 -0.0000000 0.0000000 -2.5237074 -0.2521405 -0.0000000 -0.3369164 -2.4731359 4 Hg 2.3002503 -0.3572011 -0.1477444 -0.3572011 1.8877900 0.0853003 0.3461367 -0.1998421 2.4731359 5 Hg 2.3002503 0.3572011 0.1477444 0.3572011 1.8877900 0.0853003 -0.3461367 -0.1998421 2.4731359 6 Hg 1.6815598 0.0000000 -0.0000000 -0.0000000 2.5064805 -0.1706006 -0.0000000 0.3996842 2.4731359 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 519 Number of blocks in projector: 248 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 216 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 67 Use standard eigh solver. Tree of FC basis block matrices: - (519, 509), data: False |-- (67, 65), data: True |-- (216, 212), data: True |-- (236, 232), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 160 - Time: 0.314 Solver_block: 160 / 160 - Time: 0.210 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.539 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 519 Number of blocks in projector: 248 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 216 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 67 Use standard eigh solver. Tree of FC basis block matrices: - (519, 509), data: False |-- (67, 65), data: True |-- (216, 212), data: True |-- (236, 232), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:35:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:35:10]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P3_121 (152) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.110749674359681 0.000000000000000 0.000000000000000 b -2.055374837179841 3.560013646594093 0.000000000000000 c 0.000000000000000 0.000000000000000 9.396425400000000 Atomic positions (fractional): 1 S 0.50872339614354 0.50872339614354 0.50000000000000 32.065 2 S 0.00000000000000 0.49127660385646 0.16666666666667 32.065 3 S 0.49127660385646 0.00000000000000 0.83333333333333 32.065 4 Hg 0.69888683379147 0.69888683379147 0.00000000000000 200.590 5 Hg 0.00000000000000 0.30111316620853 0.66666666666667 200.590 6 Hg 0.30111316620853 0.00000000000000 0.33333333333333 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.332249023079044 0.000000000000000 0.000000000000000 b -6.166124511539524 10.680040939782279 0.000000000000000 c 0.000000000000000 0.000000000000000 18.792850800000000 Atomic positions (fractional): 1 S 0.16957446538118 0.16957446538118 0.25000000000000 32.065 > 1 2 S 0.50290779871451 0.16957446538118 0.25000000000000 32.065 > 1 3 S 0.83624113204785 0.16957446538118 0.25000000000000 32.065 > 1 4 S 0.16957446538118 0.50290779871451 0.25000000000000 32.065 > 1 5 S 0.50290779871451 0.50290779871451 0.25000000000000 32.065 > 1 6 S 0.83624113204785 0.50290779871451 0.25000000000000 32.065 > 1 7 S 0.16957446538118 0.83624113204785 0.25000000000000 32.065 > 1 8 S 0.50290779871451 0.83624113204785 0.25000000000000 32.065 > 1 9 S 0.83624113204785 0.83624113204785 0.25000000000000 32.065 > 1 10 S 0.16957446538118 0.16957446538118 0.75000000000000 32.065 > 1 11 S 0.50290779871451 0.16957446538118 0.75000000000000 32.065 > 1 12 S 0.83624113204785 0.16957446538118 0.75000000000000 32.065 > 1 13 S 0.16957446538118 0.50290779871451 0.75000000000000 32.065 > 1 14 S 0.50290779871451 0.50290779871451 0.75000000000000 32.065 > 1 15 S 0.83624113204785 0.50290779871451 0.75000000000000 32.065 > 1 16 S 0.16957446538118 0.83624113204785 0.75000000000000 32.065 > 1 17 S 0.50290779871451 0.83624113204785 0.75000000000000 32.065 > 1 18 S 0.83624113204785 0.83624113204785 0.75000000000000 32.065 > 1 19 S 0.00000000000000 0.16375886795215 0.08333333333333 32.065 > 19 20 S 0.33333333333333 0.16375886795215 0.08333333333333 32.065 > 19 21 S 0.66666666666667 0.16375886795215 0.08333333333333 32.065 > 19 22 S 0.00000000000000 0.49709220128549 0.08333333333333 32.065 > 19 23 S 0.33333333333333 0.49709220128549 0.08333333333333 32.065 > 19 24 S 0.66666666666667 0.49709220128549 0.08333333333333 32.065 > 19 25 S 0.00000000000000 0.83042553461882 0.08333333333333 32.065 > 19 26 S 0.33333333333333 0.83042553461882 0.08333333333333 32.065 > 19 27 S 0.66666666666667 0.83042553461882 0.08333333333333 32.065 > 19 28 S 0.00000000000000 0.16375886795215 0.58333333333333 32.065 > 19 29 S 0.33333333333333 0.16375886795215 0.58333333333333 32.065 > 19 30 S 0.66666666666667 0.16375886795215 0.58333333333333 32.065 > 19 31 S 0.00000000000000 0.49709220128549 0.58333333333333 32.065 > 19 32 S 0.33333333333333 0.49709220128549 0.58333333333333 32.065 > 19 33 S 0.66666666666667 0.49709220128549 0.58333333333333 32.065 > 19 34 S 0.00000000000000 0.83042553461882 0.58333333333333 32.065 > 19 35 S 0.33333333333333 0.83042553461882 0.58333333333333 32.065 > 19 36 S 0.66666666666667 0.83042553461882 0.58333333333333 32.065 > 19 37 S 0.16375886795215 0.00000000000000 0.41666666666667 32.065 > 37 38 S 0.49709220128549 0.00000000000000 0.41666666666667 32.065 > 37 39 S 0.83042553461882 0.00000000000000 0.41666666666667 32.065 > 37 40 S 0.16375886795215 0.33333333333333 0.41666666666667 32.065 > 37 41 S 0.49709220128549 0.33333333333333 0.41666666666667 32.065 > 37 42 S 0.83042553461882 0.33333333333333 0.41666666666667 32.065 > 37 43 S 0.16375886795215 0.66666666666667 0.41666666666667 32.065 > 37 44 S 0.49709220128549 0.66666666666667 0.41666666666667 32.065 > 37 45 S 0.83042553461882 0.66666666666667 0.41666666666667 32.065 > 37 46 S 0.16375886795215 0.00000000000000 0.91666666666667 32.065 > 37 47 S 0.49709220128549 0.00000000000000 0.91666666666667 32.065 > 37 48 S 0.83042553461882 0.00000000000000 0.91666666666667 32.065 > 37 49 S 0.16375886795215 0.33333333333333 0.91666666666667 32.065 > 37 50 S 0.49709220128549 0.33333333333333 0.91666666666667 32.065 > 37 51 S 0.83042553461882 0.33333333333333 0.91666666666667 32.065 > 37 52 S 0.16375886795215 0.66666666666667 0.91666666666667 32.065 > 37 53 S 0.49709220128549 0.66666666666667 0.91666666666667 32.065 > 37 54 S 0.83042553461882 0.66666666666667 0.91666666666667 32.065 > 37 55 Hg 0.23296227793049 0.23296227793049 0.00000000000000 200.590 > 55 56 Hg 0.56629561126382 0.23296227793049 0.00000000000000 200.590 > 55 57 Hg 0.89962894459716 0.23296227793049 0.00000000000000 200.590 > 55 58 Hg 0.23296227793049 0.56629561126382 0.00000000000000 200.590 > 55 59 Hg 0.56629561126382 0.56629561126382 0.00000000000000 200.590 > 55 60 Hg 0.89962894459716 0.56629561126382 0.00000000000000 200.590 > 55 61 Hg 0.23296227793049 0.89962894459716 0.00000000000000 200.590 > 55 62 Hg 0.56629561126382 0.89962894459716 0.00000000000000 200.590 > 55 63 Hg 0.89962894459716 0.89962894459716 0.00000000000000 200.590 > 55 64 Hg 0.23296227793049 0.23296227793049 0.50000000000000 200.590 > 55 65 Hg 0.56629561126382 0.23296227793049 0.50000000000000 200.590 > 55 66 Hg 0.89962894459716 0.23296227793049 0.50000000000000 200.590 > 55 67 Hg 0.23296227793049 0.56629561126382 0.50000000000000 200.590 > 55 68 Hg 0.56629561126382 0.56629561126382 0.50000000000000 200.590 > 55 69 Hg 0.89962894459716 0.56629561126382 0.50000000000000 200.590 > 55 70 Hg 0.23296227793049 0.89962894459716 0.50000000000000 200.590 > 55 71 Hg 0.56629561126382 0.89962894459716 0.50000000000000 200.590 > 55 72 Hg 0.89962894459716 0.89962894459716 0.50000000000000 200.590 > 55 73 Hg 0.00000000000000 0.10037105540284 0.33333333333333 200.590 > 73 74 Hg 0.33333333333333 0.10037105540284 0.33333333333333 200.590 > 73 75 Hg 0.66666666666667 0.10037105540284 0.33333333333333 200.590 > 73 76 Hg 0.00000000000000 0.43370438873618 0.33333333333333 200.590 > 73 77 Hg 0.33333333333333 0.43370438873618 0.33333333333333 200.590 > 73 78 Hg 0.66666666666667 0.43370438873618 0.33333333333333 200.590 > 73 79 Hg 0.00000000000000 0.76703772206951 0.33333333333333 200.590 > 73 80 Hg 0.33333333333333 0.76703772206951 0.33333333333333 200.590 > 73 81 Hg 0.66666666666667 0.76703772206951 0.33333333333333 200.590 > 73 82 Hg 0.00000000000000 0.10037105540284 0.83333333333333 200.590 > 73 83 Hg 0.33333333333333 0.10037105540284 0.83333333333333 200.590 > 73 84 Hg 0.66666666666667 0.10037105540284 0.83333333333333 200.590 > 73 85 Hg 0.00000000000000 0.43370438873618 0.83333333333333 200.590 > 73 86 Hg 0.33333333333333 0.43370438873618 0.83333333333333 200.590 > 73 87 Hg 0.66666666666667 0.43370438873618 0.83333333333333 200.590 > 73 88 Hg 0.00000000000000 0.76703772206951 0.83333333333333 200.590 > 73 89 Hg 0.33333333333333 0.76703772206951 0.83333333333333 200.590 > 73 90 Hg 0.66666666666667 0.76703772206951 0.83333333333333 200.590 > 73 91 Hg 0.10037105540284 0.00000000000000 0.16666666666667 200.590 > 91 92 Hg 0.43370438873618 0.00000000000000 0.16666666666667 200.590 > 91 93 Hg 0.76703772206951 0.00000000000000 0.16666666666667 200.590 > 91 94 Hg 0.10037105540284 0.33333333333333 0.16666666666667 200.590 > 91 95 Hg 0.43370438873618 0.33333333333333 0.16666666666667 200.590 > 91 96 Hg 0.76703772206951 0.33333333333333 0.16666666666667 200.590 > 91 97 Hg 0.10037105540284 0.66666666666667 0.16666666666667 200.590 > 91 98 Hg 0.43370438873618 0.66666666666667 0.16666666666667 200.590 > 91 99 Hg 0.76703772206951 0.66666666666667 0.16666666666667 200.590 > 91 100 Hg 0.10037105540284 0.00000000000000 0.66666666666667 200.590 > 91 101 Hg 0.43370438873618 0.00000000000000 0.66666666666667 200.590 > 91 102 Hg 0.76703772206951 0.00000000000000 0.66666666666667 200.590 > 91 103 Hg 0.10037105540284 0.33333333333333 0.66666666666667 200.590 > 91 104 Hg 0.43370438873618 0.33333333333333 0.66666666666667 200.590 > 91 105 Hg 0.76703772206951 0.33333333333333 0.66666666666667 200.590 > 91 106 Hg 0.10037105540284 0.66666666666667 0.66666666666667 200.590 > 91 107 Hg 0.43370438873618 0.66666666666667 0.66666666666667 200.590 > 91 108 Hg 0.76703772206951 0.66666666666667 0.66666666666667 200.590 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.0251756 -0.0000000 0.0000000 -0.0000000 9.0251756 0.0000000 0.0000000 0.0000000 11.7148287 -------------------------- Born effective charges -------------------------- 1 S -2.3088638 0.3721200 -0.2183601 0.3721200 -1.8791766 0.1260703 -0.2917782 0.1684582 -2.4731359 2 S -2.3088638 -0.3721200 0.2183601 -0.3721200 -1.8791766 0.1260703 0.2917782 0.1684582 -2.4731359 3 S -1.6643330 -0.0000000 -0.0000000 0.0000000 -2.5237074 -0.2521405 -0.0000000 -0.3369164 -2.4731359 4 Hg 2.3002503 -0.3572011 -0.1477444 -0.3572011 1.8877900 0.0853003 0.3461367 -0.1998421 2.4731359 5 Hg 2.3002503 0.3572011 0.1477444 0.3572011 1.8877900 0.0853003 -0.3461367 -0.1998421 2.4731359 6 Hg 1.6815598 0.0000000 -0.0000000 -0.0000000 2.5064805 -0.1706006 -0.0000000 0.3996842 2.4731359 ---------------------------------------------------------------------------- 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[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) 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 18:35:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:35:15]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P3_121 (152) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.110749674359681 0.000000000000000 0.000000000000000 b -2.055374837179841 3.560013646594093 0.000000000000000 c 0.000000000000000 0.000000000000000 9.396425400000000 Atomic positions (fractional): 1 S 0.50872339614354 0.50872339614354 0.50000000000000 32.065 2 S 0.00000000000000 0.49127660385646 0.16666666666667 32.065 3 S 0.49127660385646 0.00000000000000 0.83333333333333 32.065 4 Hg 0.69888683379147 0.69888683379147 0.00000000000000 200.590 5 Hg 0.00000000000000 0.30111316620853 0.66666666666667 200.590 6 Hg 0.30111316620853 0.00000000000000 0.33333333333333 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.332249023079044 0.000000000000000 0.000000000000000 b -6.166124511539524 10.680040939782279 0.000000000000000 c 0.000000000000000 0.000000000000000 18.792850800000000 Atomic positions (fractional): 1 S 0.16957446538118 0.16957446538118 0.25000000000000 32.065 > 1 2 S 0.50290779871451 0.16957446538118 0.25000000000000 32.065 > 1 3 S 0.83624113204785 0.16957446538118 0.25000000000000 32.065 > 1 4 S 0.16957446538118 0.50290779871451 0.25000000000000 32.065 > 1 5 S 0.50290779871451 0.50290779871451 0.25000000000000 32.065 > 1 6 S 0.83624113204785 0.50290779871451 0.25000000000000 32.065 > 1 7 S 0.16957446538118 0.83624113204785 0.25000000000000 32.065 > 1 8 S 0.50290779871451 0.83624113204785 0.25000000000000 32.065 > 1 9 S 0.83624113204785 0.83624113204785 0.25000000000000 32.065 > 1 10 S 0.16957446538118 0.16957446538118 0.75000000000000 32.065 > 1 11 S 0.50290779871451 0.16957446538118 0.75000000000000 32.065 > 1 12 S 0.83624113204785 0.16957446538118 0.75000000000000 32.065 > 1 13 S 0.16957446538118 0.50290779871451 0.75000000000000 32.065 > 1 14 S 0.50290779871451 0.50290779871451 0.75000000000000 32.065 > 1 15 S 0.83624113204785 0.50290779871451 0.75000000000000 32.065 > 1 16 S 0.16957446538118 0.83624113204785 0.75000000000000 32.065 > 1 17 S 0.50290779871451 0.83624113204785 0.75000000000000 32.065 > 1 18 S 0.83624113204785 0.83624113204785 0.75000000000000 32.065 > 1 19 S 0.00000000000000 0.16375886795215 0.08333333333333 32.065 > 19 20 S 0.33333333333333 0.16375886795215 0.08333333333333 32.065 > 19 21 S 0.66666666666667 0.16375886795215 0.08333333333333 32.065 > 19 22 S 0.00000000000000 0.49709220128549 0.08333333333333 32.065 > 19 23 S 0.33333333333333 0.49709220128549 0.08333333333333 32.065 > 19 24 S 0.66666666666667 0.49709220128549 0.08333333333333 32.065 > 19 25 S 0.00000000000000 0.83042553461882 0.08333333333333 32.065 > 19 26 S 0.33333333333333 0.83042553461882 0.08333333333333 32.065 > 19 27 S 0.66666666666667 0.83042553461882 0.08333333333333 32.065 > 19 28 S 0.00000000000000 0.16375886795215 0.58333333333333 32.065 > 19 29 S 0.33333333333333 0.16375886795215 0.58333333333333 32.065 > 19 30 S 0.66666666666667 0.16375886795215 0.58333333333333 32.065 > 19 31 S 0.00000000000000 0.49709220128549 0.58333333333333 32.065 > 19 32 S 0.33333333333333 0.49709220128549 0.58333333333333 32.065 > 19 33 S 0.66666666666667 0.49709220128549 0.58333333333333 32.065 > 19 34 S 0.00000000000000 0.83042553461882 0.58333333333333 32.065 > 19 35 S 0.33333333333333 0.83042553461882 0.58333333333333 32.065 > 19 36 S 0.66666666666667 0.83042553461882 0.58333333333333 32.065 > 19 37 S 0.16375886795215 0.00000000000000 0.41666666666667 32.065 > 37 38 S 0.49709220128549 0.00000000000000 0.41666666666667 32.065 > 37 39 S 0.83042553461882 0.00000000000000 0.41666666666667 32.065 > 37 40 S 0.16375886795215 0.33333333333333 0.41666666666667 32.065 > 37 41 S 0.49709220128549 0.33333333333333 0.41666666666667 32.065 > 37 42 S 0.83042553461882 0.33333333333333 0.41666666666667 32.065 > 37 43 S 0.16375886795215 0.66666666666667 0.41666666666667 32.065 > 37 44 S 0.49709220128549 0.66666666666667 0.41666666666667 32.065 > 37 45 S 0.83042553461882 0.66666666666667 0.41666666666667 32.065 > 37 46 S 0.16375886795215 0.00000000000000 0.91666666666667 32.065 > 37 47 S 0.49709220128549 0.00000000000000 0.91666666666667 32.065 > 37 48 S 0.83042553461882 0.00000000000000 0.91666666666667 32.065 > 37 49 S 0.16375886795215 0.33333333333333 0.91666666666667 32.065 > 37 50 S 0.49709220128549 0.33333333333333 0.91666666666667 32.065 > 37 51 S 0.83042553461882 0.33333333333333 0.91666666666667 32.065 > 37 52 S 0.16375886795215 0.66666666666667 0.91666666666667 32.065 > 37 53 S 0.49709220128549 0.66666666666667 0.91666666666667 32.065 > 37 54 S 0.83042553461882 0.66666666666667 0.91666666666667 32.065 > 37 55 Hg 0.23296227793049 0.23296227793049 0.00000000000000 200.590 > 55 56 Hg 0.56629561126382 0.23296227793049 0.00000000000000 200.590 > 55 57 Hg 0.89962894459716 0.23296227793049 0.00000000000000 200.590 > 55 58 Hg 0.23296227793049 0.56629561126382 0.00000000000000 200.590 > 55 59 Hg 0.56629561126382 0.56629561126382 0.00000000000000 200.590 > 55 60 Hg 0.89962894459716 0.56629561126382 0.00000000000000 200.590 > 55 61 Hg 0.23296227793049 0.89962894459716 0.00000000000000 200.590 > 55 62 Hg 0.56629561126382 0.89962894459716 0.00000000000000 200.590 > 55 63 Hg 0.89962894459716 0.89962894459716 0.00000000000000 200.590 > 55 64 Hg 0.23296227793049 0.23296227793049 0.50000000000000 200.590 > 55 65 Hg 0.56629561126382 0.23296227793049 0.50000000000000 200.590 > 55 66 Hg 0.89962894459716 0.23296227793049 0.50000000000000 200.590 > 55 67 Hg 0.23296227793049 0.56629561126382 0.50000000000000 200.590 > 55 68 Hg 0.56629561126382 0.56629561126382 0.50000000000000 200.590 > 55 69 Hg 0.89962894459716 0.56629561126382 0.50000000000000 200.590 > 55 70 Hg 0.23296227793049 0.89962894459716 0.50000000000000 200.590 > 55 71 Hg 0.56629561126382 0.89962894459716 0.50000000000000 200.590 > 55 72 Hg 0.89962894459716 0.89962894459716 0.50000000000000 200.590 > 55 73 Hg 0.00000000000000 0.10037105540284 0.33333333333333 200.590 > 73 74 Hg 0.33333333333333 0.10037105540284 0.33333333333333 200.590 > 73 75 Hg 0.66666666666667 0.10037105540284 0.33333333333333 200.590 > 73 76 Hg 0.00000000000000 0.43370438873618 0.33333333333333 200.590 > 73 77 Hg 0.33333333333333 0.43370438873618 0.33333333333333 200.590 > 73 78 Hg 0.66666666666667 0.43370438873618 0.33333333333333 200.590 > 73 79 Hg 0.00000000000000 0.76703772206951 0.33333333333333 200.590 > 73 80 Hg 0.33333333333333 0.76703772206951 0.33333333333333 200.590 > 73 81 Hg 0.66666666666667 0.76703772206951 0.33333333333333 200.590 > 73 82 Hg 0.00000000000000 0.10037105540284 0.83333333333333 200.590 > 73 83 Hg 0.33333333333333 0.10037105540284 0.83333333333333 200.590 > 73 84 Hg 0.66666666666667 0.10037105540284 0.83333333333333 200.590 > 73 85 Hg 0.00000000000000 0.43370438873618 0.83333333333333 200.590 > 73 86 Hg 0.33333333333333 0.43370438873618 0.83333333333333 200.590 > 73 87 Hg 0.66666666666667 0.43370438873618 0.83333333333333 200.590 > 73 88 Hg 0.00000000000000 0.76703772206951 0.83333333333333 200.590 > 73 89 Hg 0.33333333333333 0.76703772206951 0.83333333333333 200.590 > 73 90 Hg 0.66666666666667 0.76703772206951 0.83333333333333 200.590 > 73 91 Hg 0.10037105540284 0.00000000000000 0.16666666666667 200.590 > 91 92 Hg 0.43370438873618 0.00000000000000 0.16666666666667 200.590 > 91 93 Hg 0.76703772206951 0.00000000000000 0.16666666666667 200.590 > 91 94 Hg 0.10037105540284 0.33333333333333 0.16666666666667 200.590 > 91 95 Hg 0.43370438873618 0.33333333333333 0.16666666666667 200.590 > 91 96 Hg 0.76703772206951 0.33333333333333 0.16666666666667 200.590 > 91 97 Hg 0.10037105540284 0.66666666666667 0.16666666666667 200.590 > 91 98 Hg 0.43370438873618 0.66666666666667 0.16666666666667 200.590 > 91 99 Hg 0.76703772206951 0.66666666666667 0.16666666666667 200.590 > 91 100 Hg 0.10037105540284 0.00000000000000 0.66666666666667 200.590 > 91 101 Hg 0.43370438873618 0.00000000000000 0.66666666666667 200.590 > 91 102 Hg 0.76703772206951 0.00000000000000 0.66666666666667 200.590 > 91 103 Hg 0.10037105540284 0.33333333333333 0.66666666666667 200.590 > 91 104 Hg 0.43370438873618 0.33333333333333 0.66666666666667 200.590 > 91 105 Hg 0.76703772206951 0.33333333333333 0.66666666666667 200.590 > 91 106 Hg 0.10037105540284 0.66666666666667 0.66666666666667 200.590 > 91 107 Hg 0.43370438873618 0.66666666666667 0.66666666666667 200.590 > 91 108 Hg 0.76703772206951 0.66666666666667 0.66666666666667 200.590 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.0251756 -0.0000000 0.0000000 -0.0000000 9.0251756 0.0000000 0.0000000 0.0000000 11.7148287 -------------------------- Born effective charges -------------------------- 1 S -2.3088638 0.3721200 -0.2183601 0.3721200 -1.8791766 0.1260703 -0.2917782 0.1684582 -2.4731359 2 S -2.3088638 -0.3721200 0.2183601 -0.3721200 -1.8791766 0.1260703 0.2917782 0.1684582 -2.4731359 3 S -1.6643330 -0.0000000 -0.0000000 0.0000000 -2.5237074 -0.2521405 -0.0000000 -0.3369164 -2.4731359 4 Hg 2.3002503 -0.3572011 -0.1477444 -0.3572011 1.8877900 0.0853003 0.3461367 -0.1998421 2.4731359 5 Hg 2.3002503 0.3572011 0.1477444 0.3572011 1.8877900 0.0853003 -0.3461367 -0.1998421 2.4731359 6 Hg 1.6815598 0.0000000 -0.0000000 -0.0000000 2.5064805 -0.1706006 -0.0000000 0.3996842 2.4731359 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.80, Number of G-points: 309, Lambda: 0.26 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/104) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 104 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 0.929 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 -0.000) 0.000 1.248 ( 0.000 0.000 -0.000) 0.000 1.248 ( 0.000 0.000 -0.000) 0.000 2.461 ( 0.000 0.000 0.000) 0.000 2.461 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.313 ( 0.000 0.000 0.000) 0.000 7.166 ( 0.000 0.000 0.000) 0.000 7.924 ( 0.000 0.000 -0.000) 0.000 7.924 ( 0.000 0.000 -0.000) 0.000 9.625 ( 0.000 0.000 0.000) 0.000 9.625 ( 0.000 0.000 0.000) 0.000 9.709 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/104) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.245 ( 10.813 6.243 7.417) 14.523 0.291 ( 11.854 6.844 8.020) 15.865 0.449 ( 18.205 10.511 -9.206) 22.949 0.968 ( 3.257 1.881 0.535) 3.799 1.231 ( 2.274 1.313 -0.712) 2.721 1.261 ( 1.093 0.631 -1.676) 2.097 1.281 ( 0.106 0.061 2.602) 2.604 2.446 ( -1.166 -0.673 1.789) 2.239 2.568 ( -1.915 -1.106 0.466) 2.260 3.236 ( -0.814 -0.470 -2.764) 2.920 3.501 ( 10.178 5.876 -1.133) 11.807 4.504 ( 2.996 1.730 1.100) 3.630 7.214 ( 3.970 2.292 -0.051) 4.584 7.950 ( 2.154 1.244 -1.475) 2.892 8.178 ( 1.999 1.154 1.752) 2.898 9.569 ( -3.374 -1.948 -1.391) 4.137 9.777 ( 4.226 2.440 -3.235) 5.855 9.837 ( -0.916 -0.529 4.494) 4.617 ======================= Grid point 2 (3/104) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 9.741 5.624 6.296) 12.890 0.554 ( 10.713 6.185 6.791) 14.111 0.809 ( 12.047 6.955 -6.813) 15.489 1.062 ( 4.162 2.403 0.947) 4.898 1.278 ( 0.148 0.085 0.613) 0.636 1.306 ( 2.612 1.508 1.626) 3.426 1.328 ( 6.425 3.710 -2.284) 7.763 2.414 ( -1.492 -0.861 0.747) 1.878 2.501 ( -3.860 -2.228 3.608) 5.734 3.271 ( 3.661 2.114 -5.337) 6.809 3.768 ( 12.492 7.212 -0.981) 14.458 4.600 ( 5.093 2.940 1.216) 6.005 7.339 ( 6.537 3.774 -0.368) 7.558 8.023 ( 4.096 2.365 -2.782) 5.488 8.245 ( 3.766 2.174 3.647) 5.675 9.489 ( -3.405 -1.966 -2.037) 4.428 9.804 ( -1.522 -0.879 0.386) 1.799 9.891 ( 5.223 3.015 1.320) 6.174 ======================= Grid point 3 (4/104) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 8.113 4.684 4.781) 10.518 0.786 ( 9.299 5.369 5.102) 11.888 0.998 ( 4.763 2.750 -3.488) 6.512 1.141 ( 2.917 1.684 -1.002) 3.514 1.276 ( -0.324 -0.187 2.698) 2.724 1.383 ( 3.825 2.208 3.589) 5.691 1.531 ( 9.858 5.692 -4.967) 12.420 2.367 ( -3.790 -2.188 -4.190) 6.058 2.410 ( -2.412 -1.393 10.529) 10.891 3.397 ( 7.026 4.056 -6.057) 10.124 4.060 ( 12.261 7.079 -0.808) 14.181 4.732 ( 6.152 3.552 0.301) 7.110 7.497 ( 6.665 3.848 -0.995) 7.761 8.138 ( 5.782 3.338 -3.361) 7.475 8.347 ( 4.823 2.785 5.219) 7.633 9.413 ( -3.075 -1.776 -2.241) 4.199 9.768 ( -1.484 -0.857 3.042) 3.492 10.019 ( 5.732 3.309 -1.385) 6.762 ======================= Grid point 4 (5/104) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 5.380 3.106 2.586) 6.729 0.982 ( 7.409 4.278 3.367) 9.194 1.063 ( 1.757 1.014 -1.067) 2.292 1.209 ( 2.859 1.650 -1.986) 3.852 1.266 ( -0.338 -0.195 1.727) 1.771 1.471 ( 3.511 2.027 3.862) 5.600 1.723 ( 5.624 3.247 -3.429) 7.344 2.255 ( -4.467 -2.579 4.868) 7.092 2.393 ( 0.114 0.066 3.128) 3.131 3.583 ( 8.664 5.002 -4.913) 11.145 4.320 ( 9.924 5.730 -1.082) 11.511 4.880 ( 6.470 3.735 -0.990) 7.536 7.631 ( 4.684 2.704 -1.478) 5.607 8.284 ( 6.646 3.837 -3.108) 8.280 8.460 ( 4.690 2.708 5.896) 8.005 9.349 ( -2.404 -1.388 -2.125) 3.495 9.740 ( -0.784 -0.453 3.500) 3.616 10.150 ( 5.476 3.161 -2.202) 6.695 ======================= Grid point 5 (6/104) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 1.675 0.967 -0.358) 1.967 1.091 ( 2.173 1.255 0.801) 2.634 1.129 ( 3.367 1.944 2.435) 4.587 1.245 ( 0.438 0.253 -0.543) 0.742 1.304 ( 3.987 2.302 -1.756) 4.928 1.536 ( 2.046 1.181 2.496) 3.437 1.761 ( -2.151 -1.242 1.302) 2.804 2.198 ( -0.374 -0.216 5.781) 5.797 2.405 ( 0.816 0.471 0.664) 1.152 3.781 ( 8.023 4.632 -2.922) 9.714 4.510 ( 6.361 3.672 -1.423) 7.481 5.025 ( 5.869 3.389 -1.745) 6.999 7.712 ( 2.337 1.349 -1.283) 2.988 8.431 ( 5.745 3.317 -2.666) 7.149 8.555 ( 3.352 1.935 5.527) 6.747 9.304 ( -1.496 -0.864 -1.758) 2.465 9.733 ( 0.108 0.062 2.893) 2.896 10.266 ( 4.339 2.505 -2.068) 5.420 ======================= Grid point 6 (7/104) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -0.041 -0.024 -1.213) 1.214 1.125 ( 0.586 0.339 1.108) 1.298 1.171 ( 0.923 0.533 0.991) 1.455 1.262 ( 0.827 0.477 -0.666) 1.164 1.416 ( 5.105 2.948 -3.028) 6.627 1.566 ( 0.577 0.333 0.783) 1.027 1.670 ( -4.686 -2.705 5.242) 7.534 2.208 ( 0.584 0.337 3.057) 3.130 2.425 ( 0.826 0.477 -0.078) 0.958 3.936 ( 4.932 2.848 -1.147) 5.810 4.615 ( 2.826 1.632 -1.139) 3.456 5.139 ( 3.651 2.108 -1.344) 4.425 7.746 ( 0.783 0.452 -0.641) 1.109 8.540 ( 3.432 1.981 -2.301) 4.582 8.610 ( 1.377 0.795 4.118) 4.414 9.280 ( -0.640 -0.370 -1.052) 1.286 9.741 ( 0.442 0.255 1.604) 1.683 10.345 ( 2.408 1.390 -1.226) 3.039 ======================= Grid point 7 (8/104) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 0.000 0.000 0.000) 0.000 1.128 ( 0.000 0.000 -0.000) 0.000 1.183 ( 0.000 0.000 0.000) 0.000 1.273 ( 0.000 0.000 0.000) 0.000 1.503 ( 0.000 0.000 0.000) 0.000 1.571 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 0.000 -0.000) 0.000 2.215 ( 0.000 0.000 -0.000) 0.000 2.436 ( 0.000 0.000 0.000) 0.000 3.995 ( 0.000 0.000 0.000) 0.000 4.647 ( 0.000 0.000 0.000) 0.000 5.183 ( 0.000 0.000 -0.000) 0.000 7.754 ( 0.000 0.000 0.000) 0.000 8.582 ( 0.000 0.000 0.000) 0.000 8.623 ( 0.000 0.000 0.000) 0.000 9.272 ( 0.000 0.000 0.000) 0.000 9.747 ( 0.000 0.000 -0.000) 0.000 10.374 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 16 (9/104) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( 5.084 8.805 0.000) 10.168 0.545 ( 6.621 11.468 0.000) 13.242 0.722 ( 8.344 14.452 0.000) 16.688 1.036 ( 2.598 4.499 0.000) 5.195 1.278 ( 0.858 1.485 0.000) 1.715 1.284 ( 1.001 1.734 0.000) 2.003 1.298 ( 2.192 3.796 0.000) 4.384 2.420 ( -1.001 -1.734 0.000) 2.003 2.526 ( -1.814 -3.141 0.000) 3.627 3.256 ( 1.754 3.039 0.000) 3.509 3.697 ( 7.236 12.533 0.000) 14.472 4.563 ( 2.321 4.020 0.000) 4.642 7.304 ( 3.690 6.392 0.000) 7.381 7.994 ( 1.807 3.130 0.000) 3.614 8.226 ( 2.052 3.555 0.000) 4.105 9.511 ( -1.946 -3.370 0.000) 3.891 9.814 ( -0.916 -1.587 0.000) 1.833 9.857 ( 2.936 5.085 0.000) 5.871 ======================= Grid point 17 (10/104) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 9.615 5.118 3.681) 11.498 0.751 ( 5.382 9.487 2.689) 11.234 0.950 ( 5.315 6.126 -2.595) 8.516 1.124 ( 2.246 3.393 -0.110) 4.071 1.289 ( -0.423 1.242 1.698) 2.146 1.340 ( 3.337 1.775 1.097) 3.936 1.444 ( 7.140 7.685 -2.403) 10.762 2.384 ( -1.118 -1.867 -1.168) 2.470 2.443 ( -3.537 -3.668 4.158) 6.577 3.362 ( 4.390 7.059 -3.207) 8.910 3.971 ( 9.268 12.267 -0.479) 15.382 4.663 ( 4.829 3.278 0.422) 5.851 7.454 ( 5.119 7.300 -0.415) 8.926 8.075 ( 4.093 2.823 -1.554) 5.209 8.316 ( 3.391 4.740 2.357) 6.286 9.442 ( -2.447 -2.510 -1.215) 3.710 9.777 ( -1.240 -1.811 1.375) 2.590 9.972 ( 4.291 4.914 -0.425) 6.538 ======================= Grid point 18 (11/104) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 8.457 3.953 3.801) 10.080 0.927 ( 5.225 7.044 2.528) 9.127 1.045 ( 1.978 1.797 -1.771) 3.207 1.182 ( 1.783 1.632 -1.244) 2.718 1.291 ( -1.046 2.108 1.478) 2.779 1.425 ( 3.987 1.741 2.689) 5.115 1.652 ( 7.169 6.100 -2.918) 9.855 2.307 ( -4.743 -3.316 1.743) 6.044 2.380 ( 0.124 -2.019 3.700) 4.217 3.540 ( 5.850 10.093 -4.014) 12.337 4.243 ( 8.315 10.714 -0.679) 13.579 4.792 ( 6.627 2.481 -0.356) 7.085 7.608 ( 3.920 6.991 -1.059) 8.085 8.192 ( 6.424 2.078 -1.800) 6.988 8.430 ( 3.663 5.141 3.703) 7.319 9.379 ( -2.429 -1.527 -1.710) 3.341 9.740 ( -0.708 -1.817 2.643) 3.284 10.099 ( 4.726 4.500 -1.483) 6.692 ======================= Grid point 19 (12/104) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 3.917 3.267 1.546) 5.330 1.054 ( 3.081 2.035 1.322) 3.922 1.101 ( 2.984 3.171 0.635) 4.400 1.218 ( 1.842 -0.226 -0.410) 1.900 1.307 ( -0.110 3.709 -0.989) 3.840 1.501 ( 3.095 0.888 2.079) 3.833 1.768 ( 1.073 1.214 -0.323) 1.652 2.210 ( -2.332 -1.806 5.772) 6.482 2.377 ( 1.450 -1.784 0.501) 2.353 3.752 ( 5.463 11.566 -3.019) 13.142 4.461 ( 5.702 7.947 -1.018) 9.834 4.937 ( 7.214 2.051 -1.389) 7.627 7.719 ( 1.302 5.983 -1.306) 6.261 8.332 ( 7.519 1.248 -1.359) 7.742 8.535 ( 2.762 4.218 3.945) 6.401 9.329 ( -2.040 -0.492 -1.731) 2.720 9.720 ( 0.346 -1.578 2.821) 3.251 10.220 ( 4.323 3.605 -1.861) 5.928 ======================= Grid point 20 (13/104) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( -0.367 1.994 -1.045) 2.281 1.109 ( 2.025 0.826 1.590) 2.704 1.158 ( 0.811 0.592 1.209) 1.572 1.264 ( 1.776 2.326 -0.472) 2.964 1.369 ( 3.092 3.472 -2.378) 5.222 1.546 ( 1.617 -0.206 0.498) 1.704 1.724 ( -4.259 -2.192 4.413) 6.513 2.193 ( 0.774 -0.549 4.218) 4.324 2.390 ( 2.154 -2.021 -0.463) 2.990 3.944 ( 2.912 11.255 -1.475) 11.719 4.597 ( 2.688 4.777 -1.169) 5.605 5.073 ( 5.971 1.354 -1.622) 6.333 7.777 ( -0.905 5.045 -0.897) 5.204 8.465 ( 6.373 0.590 -1.106) 6.495 8.602 ( 1.188 2.069 3.318) 4.086 9.299 ( -1.451 0.409 -1.342) 2.018 9.719 ( 1.211 -1.401 2.076) 2.782 10.315 ( 3.068 2.294 -1.485) 4.108 ======================= Grid point 21 (14/104) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -1.123 1.659 -0.708) 2.125 1.130 ( 0.009 0.284 0.633) 0.693 1.173 ( 0.760 -0.114 0.321) 0.832 1.300 ( -0.759 3.030 -0.180) 3.129 1.466 ( 4.017 1.586 -2.537) 5.008 1.559 ( 0.835 -0.558 -1.341) 1.675 1.621 ( -4.188 -1.837 5.440) 7.107 2.201 ( 0.870 -1.014 1.473) 1.989 2.405 ( 2.008 -2.525 -0.288) 3.239 4.061 ( -1.717 9.254 -0.356) 9.418 4.656 ( 0.198 2.345 -0.564) 2.420 5.157 ( 2.806 -0.313 -0.715) 2.912 7.797 ( -2.121 4.495 -0.285) 4.978 8.556 ( 3.359 0.101 -1.038) 3.517 8.618 ( -0.051 -0.439 1.905) 1.955 9.286 ( -0.918 1.001 -0.518) 1.453 9.727 ( 1.252 -1.585 0.755) 2.156 10.368 ( 1.100 0.807 -0.561) 1.475 ======================= Grid point 31 (15/104) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 4.792 8.300 0.000) 9.584 0.921 ( 4.430 7.672 0.000) 8.859 1.035 ( 1.475 2.554 0.000) 2.949 1.176 ( 0.923 1.599 0.000) 1.846 1.327 ( 1.108 1.919 0.000) 2.215 1.382 ( 1.635 2.832 0.000) 3.270 1.618 ( 5.092 8.820 0.000) 10.185 2.350 ( -0.941 -1.629 0.000) 1.881 2.350 ( -2.994 -5.185 0.000) 5.987 3.546 ( 6.340 10.981 0.000) 12.680 4.231 ( 7.509 13.006 0.000) 15.017 4.737 ( 2.462 4.265 0.000) 4.925 7.614 ( 4.758 8.241 0.000) 9.516 8.139 ( 2.155 3.732 0.000) 4.310 8.425 ( 3.331 5.769 0.000) 6.662 9.394 ( -1.274 -2.206 0.000) 2.547 9.736 ( -1.215 -2.105 0.000) 2.430 10.080 ( 3.274 5.670 0.000) 6.548 ======================= Grid point 32 (16/104) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 5.662 5.969 1.627) 8.387 1.050 ( 1.300 4.243 1.040) 4.558 1.078 ( 3.009 2.513 -0.885) 4.020 1.196 ( 0.712 0.166 -0.093) 0.737 1.356 ( -0.634 3.768 -0.605) 3.868 1.450 ( 3.453 1.046 0.813) 3.698 1.759 ( 2.695 4.009 -0.162) 4.833 2.241 ( -3.729 -3.154 3.228) 5.854 2.329 ( 0.829 -2.850 -0.702) 3.050 3.785 ( 6.357 13.761 -1.278) 15.212 4.469 ( 5.240 11.269 -0.290) 12.431 4.837 ( 5.429 2.142 -0.565) 5.863 7.766 ( 2.619 8.356 -0.635) 8.780 8.229 ( 5.007 1.888 -0.224) 5.356 8.534 ( 2.732 4.768 1.349) 5.658 9.356 ( -1.388 -0.714 -0.808) 1.758 9.699 ( -0.436 -2.204 1.255) 2.574 10.192 ( 3.516 4.630 -0.745) 5.861 ======================= Grid point 33 (17/104) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 1.659 3.980 0.164) 4.315 1.081 ( 1.630 1.098 1.125) 2.264 1.154 ( 0.883 1.212 0.629) 1.626 1.236 ( 3.416 2.532 -0.195) 4.256 1.388 ( -0.147 4.113 -1.737) 4.468 1.510 ( 2.435 0.227 -0.024) 2.445 1.771 ( -2.804 -0.930 2.703) 4.004 2.181 ( -0.712 -1.237 4.191) 4.428 2.321 ( 2.038 -3.693 -1.577) 4.503 4.025 ( 4.082 14.958 -0.979) 15.536 4.626 ( 1.513 8.202 -0.476) 8.354 4.964 ( 7.172 0.652 -1.333) 7.324 7.864 ( -0.832 8.215 -0.813) 8.297 8.348 ( 6.994 0.528 -0.025) 7.014 8.605 ( 1.154 2.335 1.694) 3.107 9.332 ( -1.402 0.764 -1.094) 1.936 9.680 ( 0.853 -2.357 1.631) 2.990 10.289 ( 2.967 3.166 -1.016) 4.456 ======================= Grid point 34 (18/104) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( -1.503 2.733 -1.014) 3.280 1.126 ( 1.331 0.680 1.470) 2.096 1.162 ( 0.333 0.147 0.155) 0.396 1.327 ( 2.331 3.388 0.239) 4.120 1.434 ( 1.267 2.756 -2.052) 3.663 1.539 ( 1.077 -0.091 -1.704) 2.018 1.683 ( -4.689 -1.471 5.169) 7.132 2.171 ( 0.749 -1.612 2.512) 3.077 2.324 ( 2.910 -4.435 -1.267) 5.453 4.209 ( -0.443 14.444 -0.273) 14.453 4.693 ( -0.748 4.660 -0.528) 4.749 5.079 ( 5.494 -0.730 -1.131) 5.656 7.908 ( -3.150 7.811 -0.446) 8.434 8.470 ( 6.309 0.011 -0.146) 6.310 8.618 ( -0.504 -0.629 1.301) 1.530 9.321 ( -1.372 1.833 -0.778) 2.418 9.678 ( 1.716 -2.713 1.096) 3.391 10.354 ( 1.710 1.568 -0.695) 2.422 ======================= Grid point 35 (19/104) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( -1.597 2.767 -0.000) 3.195 1.136 ( -0.129 0.223 0.000) 0.257 1.170 ( 0.113 -0.196 0.000) 0.226 1.365 ( -1.637 2.835 0.000) 3.274 1.466 ( 0.648 -1.123 -0.000) 1.297 1.557 ( 0.116 -0.200 -0.000) 0.231 1.617 ( -1.179 2.043 0.000) 2.359 2.169 ( 1.158 -2.006 0.000) 2.316 2.328 ( 2.850 -4.937 -0.000) 5.701 4.281 ( -6.827 11.825 -0.000) 13.654 4.708 ( -1.636 2.834 -0.000) 3.273 5.125 ( 1.668 -2.889 0.000) 3.336 7.919 ( -4.271 7.397 0.000) 8.541 8.544 ( 1.069 -1.851 0.000) 2.138 8.592 ( 0.898 -1.555 -0.000) 1.795 9.319 ( -1.301 2.253 -0.000) 2.601 9.680 ( 1.761 -3.050 -0.000) 3.521 10.377 ( -0.109 0.189 0.000) 0.218 ======================= Grid point 47 (20/104) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 3.218 5.573 0.000) 6.436 1.079 ( 0.325 0.563 0.000) 0.650 1.151 ( 1.140 1.974 0.000) 2.279 1.217 ( 1.758 3.045 0.000) 3.516 1.423 ( 1.480 2.564 0.000) 2.961 1.479 ( 1.165 2.019 0.000) 2.331 1.793 ( -0.506 -0.876 0.000) 1.011 2.188 ( -1.165 -2.018 0.000) 2.330 2.274 ( -1.434 -2.484 0.000) 2.869 4.069 ( 8.035 13.918 0.000) 16.071 4.674 ( 4.929 8.537 0.000) 9.858 4.884 ( 1.569 2.717 0.000) 3.138 7.927 ( 4.141 7.172 0.000) 8.281 8.276 ( 1.767 3.061 0.000) 3.535 8.607 ( 1.314 2.275 0.000) 2.627 9.351 ( 0.092 0.159 0.000) 0.184 9.657 ( -1.051 -1.820 0.000) 2.101 10.279 ( 2.230 3.863 0.000) 4.460 ======================= Grid point 48 (21/104) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( -0.398 3.227 -0.904) 3.375 1.101 ( 1.989 0.830 1.283) 2.508 1.162 ( -0.001 0.132 0.025) 0.134 1.304 ( 3.308 3.786 0.134) 5.030 1.460 ( -0.080 2.488 -0.829) 2.624 1.521 ( 1.421 1.105 -0.736) 1.945 1.741 ( -3.050 -1.495 2.140) 4.014 2.156 ( -0.876 -1.341 2.317) 2.817 2.235 ( 1.208 -4.624 -1.857) 5.127 4.324 ( 4.597 14.303 -0.092) 15.024 4.780 ( -1.874 6.903 0.161) 7.155 4.961 ( 6.172 -1.046 -0.900) 6.324 8.036 ( -0.765 8.469 -0.315) 8.509 8.360 ( 5.525 0.784 0.175) 5.583 8.621 ( -0.546 -0.806 0.450) 1.073 9.360 ( -0.384 1.953 -0.459) 2.042 9.628 ( 0.312 -2.741 0.608) 2.825 10.343 ( 1.635 2.202 -0.308) 2.760 ======================= Grid point 49 (22/104) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( -1.579 2.739 -0.469) 3.197 1.135 ( 0.747 0.270 0.590) 0.989 1.165 ( 0.248 -0.038 -0.048) 0.255 1.388 ( 2.105 2.660 0.500) 3.429 1.461 ( -1.148 -0.142 -0.701) 1.353 1.550 ( 0.774 0.937 -1.285) 1.769 1.685 ( -3.209 2.009 2.084) 4.322 2.131 ( 0.367 -2.176 1.178) 2.501 2.221 ( 2.855 -5.495 -1.014) 6.275 4.495 ( -1.872 13.412 0.055) 13.542 4.778 ( -3.226 3.658 -0.010) 4.877 5.040 ( 4.529 -3.225 -0.494) 5.581 8.077 ( -4.025 8.653 -0.134) 9.544 8.468 ( 5.802 -0.205 0.025) 5.806 8.577 ( -1.684 -3.371 0.294) 3.780 9.371 ( -1.348 3.084 -0.286) 3.378 9.613 ( 1.678 -3.664 0.360) 4.045 10.378 ( 0.551 0.785 -0.164) 0.973 ======================= Grid point 62 (23/104) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 0.634 1.097 0.000) 1.267 1.114 ( 0.696 1.206 0.000) 1.392 1.163 ( -0.090 -0.157 0.000) 0.181 1.378 ( 1.949 3.375 0.000) 3.898 1.475 ( -0.470 -0.814 0.000) 0.940 1.549 ( 0.749 1.297 0.000) 1.498 1.731 ( 0.283 0.490 0.000) 0.566 2.125 ( -1.063 -1.841 0.000) 2.126 2.151 ( -1.769 -3.064 0.000) 3.537 4.580 ( 6.204 10.746 0.000) 12.409 4.882 ( 0.824 1.427 0.000) 1.648 4.929 ( -0.365 -0.632 0.000) 0.730 8.181 ( 3.036 5.258 0.000) 6.072 8.391 ( 1.608 2.785 0.000) 3.215 8.575 ( -2.068 -3.582 0.000) 4.136 9.406 ( 1.442 2.498 0.000) 2.885 9.572 ( -1.568 -2.715 0.000) 3.136 10.376 ( 0.629 1.090 0.000) 1.259 ======================= Grid point 63 (24/104) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( -1.025 1.776 -0.000) 2.051 1.138 ( -0.033 0.057 0.000) 0.066 1.157 ( 0.401 -0.694 0.000) 0.802 1.426 ( -0.493 0.855 0.000) 0.987 1.450 ( 0.196 -0.339 -0.000) 0.392 1.564 ( -0.223 0.387 -0.000) 0.447 1.741 ( -1.340 2.321 0.000) 2.680 2.097 ( 0.446 -0.772 0.000) 0.892 2.124 ( 1.992 -3.451 -0.000) 3.985 4.718 ( -4.353 7.540 -0.000) 8.707 4.842 ( -1.909 3.307 -0.000) 3.819 4.949 ( 3.295 -5.707 0.000) 6.590 8.232 ( -3.293 5.704 -0.000) 6.586 8.457 ( 0.686 -1.188 0.000) 1.372 8.503 ( 1.554 -2.691 -0.000) 3.108 9.440 ( -2.031 3.518 -0.000) 4.062 9.536 ( 2.148 -3.720 -0.000) 4.295 10.387 ( -0.126 0.217 0.000) 0.251 ======================= Grid point 211 (25/104) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.285 ( 0.000 0.000 12.978) 12.978 0.353 ( 0.000 -0.000 16.480) 16.480 0.520 ( 0.000 0.000 20.915) 20.915 1.035 ( 0.000 0.000 -4.577) 4.577 1.142 ( -0.000 0.000 -5.958) 5.958 1.301 ( -0.000 0.000 0.758) 0.758 1.338 ( -0.000 0.000 8.197) 8.197 2.199 ( 0.000 0.000 -14.177) 14.177 2.602 ( 0.000 0.000 1.112) 1.112 2.933 ( 0.000 0.000 -13.554) 13.554 3.691 ( 0.000 0.000 16.022) 16.022 4.326 ( -0.000 0.000 -4.069) 4.069 7.188 ( 0.000 0.000 2.124) 2.124 7.634 ( 0.000 0.000 -12.396) 12.396 8.230 ( -0.000 0.000 13.595) 13.595 9.425 ( 0.000 0.000 -9.172) 9.172 9.817 ( 0.000 0.000 8.500) 8.500 10.186 ( 0.000 0.000 -2.461) 2.461 ======================= Grid point 212 (26/104) ======================= q-point: ( 0.07 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 9.167 5.293 4.607) 11.545 0.477 ( 7.305 4.217 11.952) 14.629 0.658 ( 8.601 4.966 14.782) 17.809 1.005 ( -0.385 -0.222 -0.702) 0.831 1.152 ( 0.933 0.539 -5.478) 5.583 1.302 ( 1.099 0.634 3.311) 3.546 1.351 ( 1.641 0.947 5.707) 6.013 2.208 ( 0.471 0.272 -14.955) 14.964 2.668 ( 0.759 0.438 4.485) 4.570 3.096 ( 10.955 6.325 -19.927) 23.603 3.596 ( -2.211 -1.276 19.796) 19.960 4.425 ( 5.645 3.259 -6.733) 9.372 7.236 ( 3.925 2.266 2.203) 5.039 7.720 ( 5.309 3.065 -13.836) 15.134 8.290 ( 4.266 2.463 10.590) 11.680 9.446 ( 0.269 0.155 -11.091) 11.095 9.781 ( -1.972 -1.139 9.290) 9.565 10.084 ( -4.796 -2.769 3.974) 6.816 ======================= Grid point 213 (27/104) ======================= q-point: ( 0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 10.951 6.323 -1.429) 12.726 0.649 ( 7.304 4.217 7.963) 11.599 0.850 ( 7.118 4.110 5.257) 9.757 1.037 ( 2.106 1.216 -3.223) 4.037 1.208 ( 4.490 2.592 -2.535) 5.771 1.340 ( 1.894 1.094 2.170) 3.081 1.424 ( 4.780 2.760 7.555) 9.357 2.214 ( 0.079 0.046 -13.185) 13.185 2.629 ( -3.235 -1.868 3.308) 4.990 3.282 ( 5.611 3.240 -2.882) 7.091 3.720 ( 11.266 6.505 7.018) 14.782 4.549 ( 5.280 3.049 -6.819) 9.147 7.356 ( 6.085 3.513 2.028) 7.313 7.850 ( 6.174 3.564 -10.495) 12.687 8.397 ( 4.774 2.756 9.298) 10.809 9.397 ( -4.047 -2.336 -9.366) 10.467 9.782 ( 1.957 1.130 5.475) 5.923 10.020 ( -1.099 -0.635 3.479) 3.703 ======================= Grid point 214 (28/104) ======================= q-point: ( 0.21 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 6.379 3.683 2.876) 7.907 0.818 ( 7.959 4.595 0.510) 9.204 0.978 ( 4.290 2.477 -0.038) 4.954 1.079 ( 1.849 1.067 -5.337) 5.748 1.299 ( 1.493 0.862 -0.314) 1.753 1.415 ( 4.624 2.670 0.622) 5.375 1.569 ( 7.599 4.387 7.757) 11.712 2.217 ( 0.389 0.224 -9.561) 9.571 2.539 ( -4.246 -2.452 0.898) 4.985 3.431 ( 7.828 4.519 6.568) 11.173 4.004 ( 11.955 6.902 0.169) 13.806 4.677 ( 5.871 3.389 -6.247) 9.219 7.500 ( 5.988 3.457 1.322) 7.040 8.013 ( 7.800 4.504 -6.872) 11.329 8.508 ( 4.733 2.733 8.860) 10.410 9.295 ( -4.224 -2.439 -9.243) 10.451 9.835 ( 1.995 1.152 4.906) 5.420 10.026 ( 1.680 0.970 0.316) 1.965 ======================= Grid point 215 (29/104) ======================= q-point: ( 0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 2.479 1.431 1.104) 3.068 0.990 ( 6.448 3.723 -0.788) 7.487 1.071 ( 4.133 2.386 0.731) 4.828 1.136 ( 3.026 1.747 -5.507) 6.522 1.295 ( -1.277 -0.737 1.225) 1.917 1.500 ( 2.309 1.333 -1.197) 2.922 1.742 ( 6.186 3.571 5.015) 8.728 2.237 ( 1.259 0.727 -5.222) 5.420 2.445 ( -3.564 -2.058 -0.640) 4.165 3.640 ( 9.795 5.655 9.342) 14.669 4.248 ( 8.959 5.172 -3.144) 10.812 4.820 ( 6.310 3.643 -5.003) 8.839 7.624 ( 4.621 2.668 0.886) 5.409 8.201 ( 8.066 4.657 -4.227) 10.228 8.610 ( 3.910 2.258 7.870) 9.073 9.213 ( -2.755 -1.591 -9.848) 10.349 9.864 ( 0.577 0.333 7.235) 7.265 10.095 ( 3.976 2.295 -3.119) 5.550 ======================= Grid point 216 (30/104) ======================= q-point: ( 0.36 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 0.955 0.552 0.306) 1.145 1.109 ( 3.817 2.204 0.732) 4.468 1.159 ( 2.825 1.631 -0.311) 3.277 1.215 ( 3.160 1.824 -3.476) 5.039 1.259 ( -0.825 -0.476 -0.070) 0.955 1.528 ( 0.428 0.247 -2.635) 2.680 1.820 ( 0.263 0.152 3.190) 3.204 2.268 ( 1.198 0.692 -1.781) 2.255 2.389 ( -1.090 -0.629 -0.764) 1.472 3.863 ( 9.038 5.218 10.017) 14.465 4.418 ( 5.768 3.330 -5.527) 8.655 4.963 ( 5.888 3.399 -4.070) 7.924 7.712 ( 3.016 1.741 1.329) 3.727 8.370 ( 6.184 3.571 -3.102) 7.786 8.682 ( 2.115 1.221 6.293) 6.750 9.171 ( -0.807 -0.466 -9.218) 9.265 9.870 ( 0.009 0.005 8.400) 8.400 10.194 ( 4.277 2.469 -4.501) 6.682 ======================= Grid point 217 (31/104) ======================= q-point: ( 0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 1.163 0.672 1.748) 2.205 1.162 ( 0.172 0.100 2.373) 2.381 1.189 ( 0.177 0.102 0.445) 0.490 1.227 ( 0.866 0.500 -2.795) 2.969 1.326 ( 3.824 2.208 -4.221) 6.109 1.531 ( 0.021 0.012 -2.951) 2.951 1.763 ( -4.660 -2.691 1.376) 5.554 2.283 ( -0.085 -0.049 1.413) 1.417 2.387 ( 0.461 0.266 -1.200) 1.313 4.036 ( 5.461 3.153 9.693) 11.564 4.522 ( 3.326 1.920 -6.287) 7.368 5.082 ( 4.168 2.407 -3.860) 6.170 7.765 ( 1.578 0.911 2.227) 2.877 8.478 ( 3.136 1.810 -3.309) 4.905 8.706 ( 0.060 0.035 4.703) 4.704 9.171 ( 0.542 0.313 -7.508) 7.534 9.865 ( -0.483 -0.279 8.387) 8.406 10.282 ( 3.136 1.811 -4.522) 5.793 ======================= Grid point 218 (32/104) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 1.116 0.644 3.080) 3.339 1.140 ( -1.150 -0.664 1.059) 1.699 1.186 ( -0.801 -0.462 0.126) 0.933 1.252 ( 0.983 0.568 -1.588) 1.952 1.404 ( 2.879 1.662 -5.866) 6.742 1.532 ( -0.328 -0.189 -1.677) 1.719 1.633 ( -5.601 -3.234 -0.910) 6.532 2.261 ( -1.681 -0.971 3.457) 3.965 2.396 ( 0.114 0.066 -2.214) 2.218 4.104 ( 0.379 0.219 9.002) 9.012 4.574 ( 1.041 0.601 -5.711) 5.836 5.146 ( 1.142 0.659 -3.512) 3.752 7.788 ( 0.482 0.278 2.859) 2.912 8.516 ( 0.148 0.086 -4.216) 4.219 8.688 ( -1.643 -0.948 4.136) 4.550 9.187 ( 0.725 0.419 -6.430) 6.484 9.845 ( -1.202 -0.694 7.693) 7.818 10.333 ( 1.094 0.632 -3.777) 3.983 ======================= Grid point 220 (33/104) ======================= q-point: (-0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( -0.704 -0.406 2.354) 2.490 1.110 ( -1.766 -1.019 -0.684) 2.151 1.153 ( -1.872 -1.081 -0.275) 2.179 1.265 ( 0.001 0.001 -0.124) 0.124 1.431 ( -4.331 -2.500 -1.933) 5.361 1.468 ( -0.892 -0.515 -5.536) 5.631 1.608 ( 3.464 2.000 -1.835) 4.400 2.209 ( -2.724 -1.572 3.029) 4.367 2.388 ( -0.807 -0.466 -2.478) 2.647 4.061 ( -3.793 -2.190 9.157) 10.151 4.560 ( -2.489 -1.437 -5.404) 6.120 5.130 ( -2.563 -1.480 -2.548) 3.906 7.788 ( -0.558 -0.322 2.873) 2.944 8.488 ( -2.551 -1.473 -5.076) 5.869 8.632 ( -3.062 -1.768 4.571) 5.779 9.202 ( 0.651 0.376 -6.758) 6.800 9.811 ( -1.649 -0.952 6.733) 6.997 10.330 ( -1.282 -0.740 -2.640) 3.027 ======================= Grid point 221 (34/104) ======================= q-point: (-0.36 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -4.127 -2.383 0.012) 4.765 1.041 ( -4.651 -2.685 -3.439) 6.377 1.111 ( -1.565 -0.904 0.651) 1.921 1.242 ( -2.152 -1.242 -1.268) 2.789 1.318 ( -3.308 -1.910 0.453) 3.847 1.448 ( -1.846 -1.066 -4.720) 5.179 1.736 ( 6.326 3.652 -1.308) 7.421 2.141 ( -2.883 -1.664 1.145) 3.520 2.364 ( -1.071 -0.618 -2.428) 2.725 3.943 ( -6.081 -3.511 10.679) 12.781 4.451 ( -6.956 -4.016 -6.212) 10.154 5.031 ( -5.797 -3.347 -1.731) 6.914 7.757 ( -2.273 -1.313 2.493) 3.620 8.394 ( -5.633 -3.252 -5.716) 8.659 8.553 ( -3.509 -2.026 5.616) 6.925 9.224 ( 1.428 0.825 -7.826) 7.998 9.775 ( -1.341 -0.774 5.611) 5.821 10.275 ( -3.397 -1.961 -1.341) 4.145 ======================= Grid point 222 (35/104) ======================= q-point: (-0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( -6.997 -4.040 -1.380) 8.196 0.895 ( -7.531 -4.348 -2.913) 9.171 1.076 ( -1.723 -0.995 -0.710) 2.113 1.192 ( -1.648 -0.952 -4.306) 4.708 1.265 ( -2.087 -1.205 2.765) 3.668 1.390 ( -2.838 -1.639 -2.937) 4.401 1.812 ( -1.823 -1.052 3.487) 4.073 2.121 ( 2.151 1.242 -4.503) 5.143 2.352 ( 0.584 0.337 -1.423) 1.575 3.794 ( -6.576 -3.796 13.098) 15.139 4.239 ( -11.171 -6.450 -7.936) 15.145 4.873 ( -7.537 -4.351 -2.099) 8.952 7.675 ( -4.832 -2.790 2.265) 6.022 8.233 ( -7.943 -4.586 -6.936) 11.500 8.476 ( -3.103 -1.791 7.236) 8.075 9.275 ( 3.052 1.762 -8.449) 9.155 9.752 ( -0.596 -0.344 4.330) 4.385 10.180 ( -4.648 -2.683 0.101) 5.368 ======================= Grid point 223 (36/104) ======================= q-point: (-0.21 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( -8.265 -4.772 -0.663) 9.567 0.707 ( -8.465 -4.888 -0.141) 9.776 1.022 ( -3.139 -1.812 -2.880) 4.629 1.159 ( -1.739 -1.004 -4.270) 4.718 1.208 ( -2.484 -1.434 2.432) 3.760 1.333 ( -1.837 -1.061 -0.766) 2.256 1.670 ( -8.877 -5.125 6.851) 12.329 2.177 ( 1.210 0.699 -9.735) 9.835 2.422 ( 5.494 3.172 1.445) 6.506 3.651 ( -5.406 -3.121 15.762) 16.953 3.940 ( -14.480 -8.360 -10.815) 19.913 4.696 ( -7.400 -4.272 -3.471) 9.223 7.536 ( -6.975 -4.027 2.449) 8.418 8.044 ( -7.963 -4.598 -9.356) 13.118 8.409 ( -2.774 -1.601 9.081) 9.629 9.363 ( 4.349 2.511 -8.370) 9.761 9.744 ( -0.271 -0.156 3.348) 3.362 10.073 ( -4.092 -2.363 2.051) 5.151 ======================= Grid point 224 (37/104) ======================= q-point: (-0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( -7.660 -4.423 3.041) 9.353 0.513 ( -7.851 -4.533 4.784) 10.250 0.918 ( -6.184 -3.570 -1.276) 7.254 1.087 ( -4.167 -2.406 3.652) 6.041 1.172 ( -0.931 -0.538 -4.645) 4.768 1.306 ( -0.695 -0.401 0.809) 1.140 1.458 ( -8.095 -4.674 7.677) 12.096 2.185 ( 0.052 0.030 -12.344) 12.344 2.562 ( 5.657 3.266 3.226) 7.285 3.547 ( -7.869 -4.543 5.053) 10.397 3.587 ( -11.230 -6.484 -2.683) 13.242 4.541 ( -5.924 -3.420 -4.788) 8.350 7.370 ( -6.884 -3.975 2.523) 8.340 7.873 ( -6.771 -3.909 -12.214) 14.502 8.346 ( -2.742 -1.583 10.187) 10.668 9.457 ( 2.950 1.703 -10.099) 10.658 9.738 ( 0.075 0.043 5.531) 5.531 10.016 ( -0.342 -0.197 4.512) 4.529 ======================= Grid point 225 (38/104) ======================= q-point: (-0.07 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.291 ( -3.760 -2.171 9.571) 10.509 0.378 ( -2.928 -1.690 13.745) 14.155 0.712 ( -11.286 -6.516 10.455) 16.707 1.016 ( -0.710 -0.410 1.161) 1.421 1.152 ( -0.775 -0.448 -6.164) 6.229 1.296 ( -0.130 -0.075 2.648) 2.653 1.343 ( -1.758 -1.015 6.427) 6.740 2.192 ( 0.536 0.310 -14.191) 14.204 2.651 ( 1.048 0.605 4.148) 4.321 3.157 ( -17.303 -9.990 -21.371) 29.256 3.587 ( 4.299 2.482 19.939) 20.548 4.417 ( -5.135 -2.965 -5.790) 8.287 7.238 ( -4.172 -2.409 2.278) 5.329 7.727 ( -5.951 -3.436 -14.479) 16.027 8.279 ( -3.032 -1.751 11.187) 11.722 9.463 ( -2.094 -1.209 -11.864) 12.108 9.776 ( 2.860 1.651 9.498) 10.056 10.074 ( 5.494 3.172 4.558) 7.812 ======================= Grid point 227 (39/104) ======================= q-point: ( 0.07 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 10.493 7.282 1.420) 12.851 0.513 ( 8.767 3.985 9.383) 13.446 0.847 ( 1.889 9.237 3.841) 10.181 1.038 ( 0.188 3.362 0.170) 3.371 1.179 ( 2.108 2.291 -3.676) 4.817 1.316 ( 1.658 0.422 1.517) 2.287 1.402 ( 2.297 5.385 7.317) 9.371 2.199 ( 0.986 -0.612 -13.393) 13.443 2.622 ( -0.156 -4.814 3.962) 6.237 3.334 ( -1.938 13.120 -8.827) 15.931 3.633 ( 7.681 6.852 10.632) 14.798 4.506 ( 3.231 4.634 -5.929) 8.189 7.327 ( 3.328 6.582 2.281) 7.720 7.819 ( 2.650 6.187 -12.154) 13.894 8.349 ( 3.697 3.023 9.804) 10.905 9.444 ( -3.361 -1.391 -10.406) 11.024 9.758 ( 1.320 -0.463 6.712) 6.856 10.023 ( -0.462 -1.785 4.488) 4.852 ======================= Grid point 228 (40/104) ======================= q-point: ( 0.14 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 8.977 3.251 6.250) 11.412 0.735 ( 8.649 6.866 -0.624) 11.060 0.953 ( 2.215 4.692 -0.278) 5.196 1.072 ( 0.586 2.069 -4.727) 5.193 1.276 ( 3.772 3.478 -1.106) 5.248 1.357 ( 3.181 0.555 1.775) 3.685 1.525 ( 4.289 7.395 7.682) 11.493 2.207 ( 0.620 -0.511 -10.914) 10.944 2.553 ( -1.640 -5.385 2.327) 6.091 3.426 ( 1.336 9.971 4.167) 10.889 3.909 ( 10.299 11.877 1.010) 15.753 4.615 ( 4.600 3.598 -5.947) 8.336 7.468 ( 4.285 7.316 1.803) 8.668 7.945 ( 5.169 5.546 -8.384) 11.304 8.454 ( 4.712 2.855 8.952) 10.512 9.347 ( -4.500 -2.696 -8.963) 10.385 9.798 ( 2.617 0.121 4.184) 4.936 10.023 ( 0.540 1.636 2.049) 2.677 ======================= Grid point 229 (41/104) ======================= q-point: ( 0.21 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 5.424 2.971 3.465) 7.090 0.928 ( 6.240 5.867 -1.056) 8.630 1.025 ( 2.976 1.895 -0.609) 3.580 1.114 ( 1.791 2.346 -5.095) 5.888 1.316 ( -0.802 1.064 0.548) 1.441 1.447 ( 4.635 0.690 0.028) 4.686 1.686 ( 5.475 6.386 5.563) 10.085 2.215 ( 1.143 -0.557 -7.189) 7.301 2.467 ( -2.311 -4.387 0.790) 5.021 3.593 ( 5.384 10.928 7.233) 14.168 4.184 ( 7.814 10.618 -1.531) 13.272 4.740 ( 6.078 2.957 -5.267) 8.569 7.607 ( 3.201 7.029 1.053) 7.795 8.108 ( 7.413 4.706 -4.996) 10.102 8.563 ( 4.414 2.675 7.964) 9.490 9.252 ( -3.561 -1.816 -9.659) 10.454 9.834 ( 2.038 -1.137 5.854) 6.302 10.074 ( 2.066 3.747 -1.296) 4.471 ======================= Grid point 230 (42/104) ======================= q-point: ( 0.29 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 0.854 2.149 0.111) 2.315 1.067 ( 4.251 3.568 0.402) 5.564 1.117 ( 4.415 2.387 0.243) 5.025 1.175 ( 2.846 1.940 -3.631) 5.005 1.297 ( -2.273 1.262 0.355) 2.624 1.505 ( 2.024 -0.410 -1.421) 2.507 1.806 ( 2.465 2.290 3.353) 4.750 2.238 ( 2.101 -0.698 -3.410) 4.066 2.397 ( -1.416 -2.540 0.435) 2.941 3.812 ( 6.521 11.064 7.942) 15.100 4.385 ( 4.524 8.099 -3.910) 10.067 4.881 ( 6.757 2.570 -4.151) 8.336 7.715 ( 1.497 6.278 0.960) 6.525 8.283 ( 7.544 3.363 -2.924) 8.762 8.651 ( 3.000 1.718 6.583) 7.436 9.192 ( -1.963 -0.393 -9.749) 9.952 9.850 ( 1.344 -1.505 7.824) 8.080 10.160 ( 3.127 3.858 -3.625) 6.148 ======================= Grid point 231 (43/104) ======================= q-point: ( 0.36 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 0.151 1.967 0.568) 2.053 1.148 ( 2.082 1.417 1.646) 3.009 1.173 ( 0.751 -0.174 -0.129) 0.782 1.250 ( 1.299 2.924 -0.540) 3.244 1.296 ( 1.223 3.165 -3.602) 4.948 1.519 ( 0.630 -0.920 -2.432) 2.675 1.807 ( -2.577 -1.427 2.233) 3.696 2.266 ( 1.616 -0.820 -0.299) 1.836 2.370 ( 0.529 -1.445 0.565) 1.639 4.018 ( 4.462 9.856 7.785) 13.329 4.508 ( 2.124 5.353 -5.489) 7.956 5.017 ( 5.861 1.960 -3.633) 7.169 7.785 ( -0.124 5.437 1.642) 5.681 8.424 ( 5.370 1.921 -2.499) 6.227 8.696 ( 1.075 0.077 5.084) 5.197 9.175 ( -0.401 0.800 -8.496) 8.543 9.853 ( 0.767 -1.527 8.627) 8.795 10.250 ( 3.061 2.834 -4.456) 6.104 ======================= Grid point 232 (44/104) ======================= q-point: ( 0.43 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 0.463 2.001 2.135) 2.963 1.152 ( -0.908 -0.666 1.187) 1.637 1.184 ( 0.292 -0.055 0.694) 0.755 1.281 ( -0.938 3.831 -1.513) 4.224 1.373 ( 2.969 2.431 -4.870) 6.200 1.517 ( 0.486 -1.232 -2.066) 2.454 1.710 ( -5.632 -2.183 1.061) 6.133 2.266 ( -0.309 -1.565 2.795) 3.218 2.376 ( 1.438 -1.368 -0.754) 2.123 4.144 ( -0.284 7.333 7.293) 10.346 4.574 ( 0.742 3.119 -5.675) 6.518 5.112 ( 3.392 0.576 -3.467) 4.884 7.822 ( -1.416 4.676 2.426) 5.455 8.501 ( 2.020 0.546 -3.283) 3.893 8.694 ( -0.431 -1.272 4.337) 4.540 9.186 ( 0.266 1.133 -7.067) 7.162 9.844 ( 0.002 -1.685 8.408) 8.575 10.316 ( 1.871 1.366 -4.216) 4.811 ======================= Grid point 233 (45/104) ======================= q-point: (-0.50 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -0.186 1.521 2.656) 3.067 1.126 ( -1.458 -0.828 0.090) 1.680 1.172 ( -1.098 -0.534 0.251) 1.247 1.291 ( -1.623 2.273 -0.783) 2.901 1.438 ( 1.648 1.576 -5.533) 5.984 1.502 ( -1.532 -1.351 -1.194) 2.366 1.606 ( -2.953 0.145 -0.452) 2.991 2.228 ( -1.654 -2.295 3.322) 4.364 2.383 ( 0.658 -1.295 -1.417) 2.029 4.152 ( -5.269 4.208 7.106) 9.796 4.593 ( -1.448 1.361 -5.246) 5.609 5.137 ( -0.117 -1.579 -2.816) 3.231 7.832 ( -2.388 3.981 2.715) 5.378 8.504 ( -1.185 -1.457 -4.039) 4.454 8.661 ( -1.723 -1.414 4.237) 4.787 9.201 ( 0.217 0.895 -6.758) 6.820 9.819 ( -0.780 -1.771 7.661) 7.902 10.338 ( -0.110 -0.153 -3.351) 3.356 ======================= Grid point 234 (46/104) ======================= q-point: (-0.43 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -3.173 0.196 1.367) 3.460 1.079 ( -2.386 -1.715 -1.526) 3.311 1.141 ( -2.092 -0.121 -0.036) 2.096 1.262 ( -2.555 -1.162 -0.701) 2.893 1.395 ( -4.928 0.207 0.561) 4.964 1.479 ( -1.814 0.862 -5.240) 5.612 1.658 ( 5.682 2.840 -1.327) 6.489 2.169 ( -2.389 -2.236 1.940) 3.804 2.372 ( -0.426 -0.948 -1.517) 1.839 4.059 ( -8.323 1.512 8.097) 11.710 4.540 ( -5.534 -0.270 -5.481) 7.794 5.076 ( -3.649 -3.918 -1.841) 5.662 7.817 ( -3.598 3.007 2.459) 5.295 8.433 ( -3.673 -4.196 -3.872) 6.790 8.608 ( -3.316 -0.310 4.074) 5.262 9.214 ( 0.551 0.706 -7.566) 7.619 9.786 ( -1.046 -1.359 6.686) 6.903 10.308 ( -2.322 -1.426 -2.198) 3.501 ======================= Grid point 235 (47/104) ======================= q-point: (-0.36 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( -6.700 -1.736 0.408) 6.933 0.999 ( -5.971 -0.891 -3.105) 6.789 1.097 ( -2.206 -0.749 -0.205) 2.339 1.200 ( -1.821 -2.165 -2.074) 3.508 1.333 ( -3.984 2.365 1.622) 4.909 1.433 ( -3.268 -0.630 -3.686) 4.967 1.786 ( 4.178 1.083 0.584) 4.355 2.117 ( -0.934 -0.248 -1.247) 1.578 2.357 ( -0.443 0.036 -1.392) 1.461 3.907 ( -9.316 -0.770 9.979) 13.673 4.393 ( -10.405 -1.357 -6.303) 12.241 4.941 ( -6.039 -5.445 -1.640) 8.295 7.760 ( -5.647 1.372 2.107) 6.182 8.298 ( -5.811 -5.791 -4.442) 9.330 8.542 ( -4.402 0.742 5.101) 6.778 9.242 ( 2.007 0.750 -8.549) 8.814 9.761 ( -0.694 -0.406 5.492) 5.551 10.232 ( -4.141 -2.227 -0.923) 4.791 ======================= Grid point 236 (48/104) ======================= q-point: (-0.29 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( -8.544 -1.303 1.969) 8.865 0.856 ( -9.637 0.132 -2.735) 10.019 1.051 ( -2.076 -1.418 -1.918) 3.162 1.155 ( -1.255 -2.117 -3.911) 4.621 1.290 ( -4.282 2.839 1.956) 5.497 1.367 ( -2.975 -0.838 -1.902) 3.629 1.753 ( -5.657 -3.913 5.286) 8.675 2.156 ( 2.627 1.862 -7.218) 7.904 2.380 ( 2.629 2.453 0.358) 3.613 3.730 ( -8.459 -3.348 11.447) 14.622 4.158 ( -14.803 -1.340 -6.846) 16.365 4.773 ( -6.756 -5.126 -2.788) 8.927 7.645 ( -7.979 -0.580 2.135) 8.280 8.127 ( -7.123 -5.097 -6.688) 11.020 8.474 ( -4.545 1.214 7.321) 8.703 9.301 ( 4.018 0.541 -8.764) 9.656 9.754 ( -0.344 0.738 4.191) 4.269 10.129 ( -4.806 -2.303 0.586) 5.361 ======================= Grid point 237 (49/104) ======================= q-point: (-0.21 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( -8.957 2.435 5.653) 10.868 0.678 ( -11.416 1.255 -1.385) 11.568 0.983 ( -4.288 -1.987 -2.451) 5.324 1.105 ( -1.771 -2.728 -2.800) 4.291 1.236 ( -4.819 2.338 -0.002) 5.356 1.327 ( -1.431 0.497 0.364) 1.558 1.569 ( -9.304 -4.211 7.453) 12.643 2.190 ( 0.164 0.741 -10.785) 10.811 2.497 ( 5.881 3.798 2.427) 7.410 3.549 ( -6.485 -7.030 8.732) 12.951 3.868 ( -17.246 0.628 -4.530) 17.842 4.618 ( -6.212 -2.684 -4.467) 8.108 7.483 ( -8.902 -1.491 2.325) 9.321 7.960 ( -7.191 -3.076 -9.539) 12.335 8.410 ( -4.366 1.434 9.139) 10.230 9.384 ( 5.112 -0.651 -8.703) 10.114 9.758 ( -0.861 1.566 3.677) 4.088 10.038 ( -2.940 -1.183 2.721) 4.177 ======================= Grid point 242 (50/104) ======================= q-point: ( 0.14 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 7.505 4.964 5.756) 10.682 0.881 ( 6.535 7.154 -2.280) 9.954 1.023 ( 0.155 2.555 -2.024) 3.263 1.121 ( 0.259 2.661 -4.470) 5.209 1.337 ( 1.284 2.710 -0.144) 3.003 1.371 ( 4.228 1.185 0.722) 4.450 1.689 ( 2.276 7.767 5.603) 9.843 2.188 ( 0.631 -1.732 -8.064) 8.272 2.436 ( -0.123 -5.396 1.675) 5.652 3.650 ( 2.058 11.841 6.940) 13.879 4.165 ( 8.581 12.877 -2.517) 15.678 4.703 ( 2.069 5.396 -4.218) 7.155 7.632 ( 3.664 8.564 1.650) 9.460 8.065 ( 3.156 6.305 -5.842) 9.156 8.513 ( 4.516 3.009 7.500) 9.257 9.291 ( -3.230 -2.678 -9.290) 10.194 9.785 ( 1.940 -1.109 4.742) 5.242 10.091 ( 1.042 4.642 0.211) 4.762 ======================= Grid point 243 (51/104) ======================= q-point: ( 0.21 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 3.890 3.790 2.143) 5.838 1.035 ( 3.855 3.643 -0.673) 5.347 1.070 ( 3.431 3.691 -0.446) 5.059 1.160 ( 1.320 2.028 -2.871) 3.755 1.352 ( -1.594 2.718 -0.051) 3.151 1.457 ( 3.419 0.546 0.027) 3.462 1.790 ( 2.392 3.198 2.806) 4.881 2.188 ( 1.849 -2.122 -4.576) 5.373 2.385 ( -0.735 -3.269 1.877) 3.840 3.840 ( 4.839 13.109 5.180) 14.903 4.407 ( 5.074 11.055 -2.553) 12.429 4.803 ( 4.458 3.530 -3.594) 6.727 7.769 ( 1.852 8.665 0.936) 8.910 8.196 ( 5.766 3.974 -2.658) 7.491 8.613 ( 3.657 2.222 5.948) 7.327 9.225 ( -2.265 -0.804 -9.863) 10.152 9.803 ( 1.766 -1.696 6.878) 7.301 10.162 ( 1.692 4.629 -2.124) 5.367 ======================= Grid point 244 (52/104) ======================= q-point: ( 0.29 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -0.024 2.796 -0.609) 2.862 1.119 ( 3.082 1.602 1.944) 3.980 1.160 ( 1.593 1.405 -0.157) 2.129 1.224 ( 3.674 3.422 -0.716) 5.072 1.352 ( -1.942 4.042 -1.391) 4.695 1.497 ( 1.206 -0.207 -0.998) 1.579 1.821 ( -0.272 -0.715 1.890) 2.039 2.212 ( 2.849 -1.731 -1.566) 3.683 2.347 ( -0.309 -2.504 3.024) 3.938 4.059 ( 4.640 12.884 3.423) 14.116 4.556 ( 0.858 8.555 -3.580) 9.313 4.926 ( 6.191 1.979 -2.842) 7.093 7.866 ( -0.526 8.501 0.986) 8.574 8.336 ( 6.553 1.977 -1.166) 6.943 8.674 ( 1.695 0.445 4.721) 5.036 9.197 ( -1.033 0.839 -9.347) 9.441 9.813 ( 1.494 -1.944 8.608) 8.950 10.237 ( 2.067 3.569 -3.711) 5.548 ======================= Grid point 245 (53/104) ======================= q-point: ( 0.36 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -0.245 2.663 0.373) 2.700 1.154 ( 0.285 -0.351 0.495) 0.670 1.182 ( 0.398 0.839 2.091) 2.288 1.318 ( 2.191 3.126 -1.034) 3.954 1.374 ( -0.350 4.567 -3.178) 5.575 1.503 ( 0.127 -0.361 -1.103) 1.168 1.774 ( -3.575 -1.396 2.454) 4.555 2.237 ( 1.737 -1.993 1.116) 2.870 2.326 ( 1.255 -3.019 2.924) 4.386 4.237 ( 1.243 11.369 2.105) 11.629 4.621 ( -1.184 5.597 -4.095) 7.036 5.042 ( 5.185 0.571 -2.620) 5.838 7.922 ( -2.435 7.958 1.642) 8.482 8.450 ( 4.679 0.704 -1.538) 4.976 8.682 ( 0.041 -1.403 4.359) 4.579 9.200 ( -0.261 1.581 -8.230) 8.384 9.814 ( 0.971 -2.164 9.313) 9.610 10.300 ( 1.762 2.029 -4.286) 5.059 ======================= Grid point 246 (54/104) ======================= q-point: ( 0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( -0.132 2.350 1.320) 2.698 1.143 ( -0.997 -0.296 0.659) 1.231 1.185 ( -0.626 0.175 1.273) 1.430 1.345 ( -1.520 1.727 -1.668) 2.841 1.429 ( 1.570 3.014 -4.110) 5.333 1.505 ( 0.051 0.844 0.024) 0.846 1.685 ( -5.188 -0.107 2.305) 5.678 2.222 ( -0.540 -2.778 3.480) 4.485 2.333 ( 2.605 -2.821 1.161) 4.012 4.310 ( -4.687 8.443 1.755) 9.815 4.642 ( -1.511 3.587 -4.160) 5.697 5.104 ( 2.142 -1.475 -2.322) 3.486 7.944 ( -3.741 7.226 2.116) 8.408 8.498 ( 0.648 -1.109 -2.716) 3.005 8.661 ( -0.243 -1.781 4.790) 5.116 9.213 ( -0.199 1.431 -7.614) 7.750 9.803 ( 0.259 -2.219 9.136) 9.405 10.334 ( 0.598 0.467 -3.998) 4.070 ======================= Grid point 248 (55/104) ======================= q-point: (-0.50 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -1.166 1.810 1.387) 2.562 1.107 ( -2.512 -0.934 -0.212) 2.689 1.170 ( -1.260 0.262 0.892) 1.566 1.309 ( -3.294 -0.526 -1.321) 3.588 1.456 ( -1.324 0.910 -1.092) 1.942 1.521 ( -0.832 1.422 -2.042) 2.624 1.633 ( -0.480 3.251 0.926) 3.414 2.177 ( -1.278 -2.484 2.555) 3.785 2.347 ( 1.732 -2.113 0.867) 2.867 4.250 ( -9.360 4.731 2.737) 10.840 4.633 ( -3.634 2.753 -4.483) 6.394 5.082 ( -1.582 -3.940 -1.553) 4.520 7.938 ( -4.822 6.146 2.016) 8.067 8.448 ( -2.935 -4.095 -1.988) 5.416 8.644 ( -0.852 -0.129 3.698) 3.797 9.220 ( -0.274 0.880 -7.894) 7.947 9.782 ( -0.258 -1.682 8.455) 8.624 10.327 ( -1.210 -0.800 -3.210) 3.523 ======================= Grid point 249 (56/104) ======================= q-point: (-0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( -5.447 0.522 1.457) 5.662 1.059 ( -2.096 -0.073 -1.154) 2.394 1.143 ( -2.535 0.194 -0.284) 2.558 1.229 ( -3.954 -1.573 -0.797) 4.330 1.422 ( -3.375 1.644 1.244) 3.955 1.483 ( -2.977 -0.736 -2.688) 4.078 1.726 ( 4.494 3.881 -0.493) 5.958 2.135 ( -1.392 -0.729 0.392) 1.619 2.352 ( 0.782 -1.019 0.648) 1.439 4.095 ( -11.558 1.369 4.671) 12.542 4.559 ( -7.908 2.197 -4.886) 9.552 4.977 ( -4.531 -5.582 -1.106) 7.274 7.894 ( -6.377 4.032 1.620) 7.717 8.332 ( -4.660 -5.110 -1.602) 7.099 8.619 ( -2.772 1.154 3.430) 4.558 9.225 ( 0.439 0.275 -8.769) 8.785 9.766 ( -0.274 -0.451 7.422) 7.441 10.277 ( -3.161 -1.601 -2.222) 4.182 ======================= Grid point 250 (57/104) ======================= q-point: (-0.36 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -7.698 1.318 3.168) 8.428 1.004 ( -5.761 1.154 -2.558) 6.408 1.077 ( -3.344 -1.128 -0.994) 3.666 1.168 ( -1.886 -0.949 -2.311) 3.130 1.382 ( -2.988 1.395 1.494) 3.620 1.418 ( -3.629 -0.253 -1.937) 4.122 1.789 ( -1.043 -0.254 2.240) 2.484 2.138 ( 1.380 2.100 -3.803) 4.559 2.365 ( 1.445 0.779 0.738) 1.800 3.886 ( -12.102 -1.724 6.537) 13.862 4.400 ( -12.437 1.437 -4.360) 13.257 4.832 ( -5.741 -4.542 -2.139) 7.626 7.790 ( -8.295 0.818 1.500) 8.469 8.196 ( -5.885 -3.282 -3.144) 7.436 8.572 ( -4.321 1.950 5.136) 6.989 9.246 ( 2.168 -0.420 -9.425) 9.681 9.766 ( 0.039 1.068 6.083) 6.176 10.190 ( -4.595 -1.848 -1.139) 5.082 ======================= Grid point 258 (58/104) ======================= q-point: ( 0.21 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 1.709 3.698 0.053) 4.074 1.078 ( 3.044 1.544 1.081) 3.580 1.148 ( 1.878 2.442 -0.194) 3.086 1.210 ( 2.017 3.790 -0.602) 4.336 1.422 ( -0.806 3.817 -0.355) 3.918 1.474 ( 1.716 1.181 -0.423) 2.125 1.796 ( 1.569 -2.401 0.761) 2.967 2.150 ( 1.946 -1.145 -1.088) 2.506 2.338 ( -1.196 -1.700 2.809) 3.494 4.098 ( 5.707 12.132 1.882) 13.539 4.601 ( 4.957 7.633 -3.664) 9.811 4.888 ( 0.744 4.902 -1.322) 5.131 7.936 ( 3.236 7.495 0.805) 8.203 8.272 ( 2.650 3.926 -0.529) 4.767 8.647 ( 2.284 1.006 3.951) 4.673 9.220 ( -0.768 0.264 -9.541) 9.575 9.774 ( 0.926 -1.071 8.231) 8.352 10.249 ( 0.952 3.804 -2.779) 4.806 ======================= Grid point 259 (59/104) ======================= q-point: ( 0.29 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -0.311 2.611 -1.104) 2.852 1.135 ( 1.732 0.200 1.190) 2.111 1.183 ( 0.713 1.043 2.037) 2.397 1.299 ( 3.025 3.561 -0.662) 4.719 1.443 ( -1.492 4.486 -1.233) 4.886 1.499 ( 0.575 0.367 -0.531) 0.864 1.795 ( 0.204 -1.158 2.711) 2.955 2.173 ( 2.416 -2.095 0.234) 3.206 2.293 ( -1.124 -2.833 5.065) 5.911 4.307 ( 4.202 11.389 -2.340) 12.363 4.709 ( -0.546 6.105 -3.113) 6.875 4.963 ( 3.937 1.747 -0.765) 4.374 8.042 ( -0.497 8.552 0.778) 8.602 8.367 ( 4.945 1.251 0.224) 5.106 8.667 ( 0.255 -1.121 3.944) 4.108 9.221 ( -0.248 1.404 -9.157) 9.268 9.777 ( 0.870 -1.622 9.865) 10.036 10.298 ( 1.043 2.366 -3.909) 4.686 ======================= Grid point 260 (60/104) ======================= q-point: ( 0.36 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -0.364 2.239 -0.582) 2.342 1.149 ( 0.165 -0.139 0.865) 0.891 1.194 ( -0.142 0.367 2.168) 2.204 1.364 ( 0.947 1.445 -1.846) 2.528 1.457 ( -1.040 3.101 -1.626) 3.653 1.516 ( 0.443 1.563 0.481) 1.694 1.770 ( -3.320 1.455 4.282) 5.610 2.186 ( 1.552 -3.067 1.926) 3.940 2.256 ( 1.316 -3.609 5.219) 6.480 4.450 ( -0.439 9.186 -5.593) 10.764 4.724 ( -2.969 4.498 -1.497) 5.593 5.039 ( 3.603 -0.929 -0.820) 3.810 8.092 ( -3.461 8.536 1.314) 9.305 8.451 ( 3.645 -0.726 -1.133) 3.885 8.644 ( -0.404 -2.259 5.269) 5.747 9.233 ( -0.281 1.565 -8.855) 8.997 9.772 ( 0.665 -1.928 10.593) 10.787 10.330 ( 0.652 0.947 -4.279) 4.431 ======================= Grid point 261 (61/104) ======================= q-point: (-0.57 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( -0.433 1.532 -0.474) 1.661 1.137 ( -1.352 -0.306 1.013) 1.717 1.191 ( -0.634 0.394 1.859) 2.004 1.355 ( -2.293 -0.100 -1.844) 2.944 1.477 ( 0.006 1.903 -1.214) 2.258 1.535 ( -0.063 0.555 0.081) 0.564 1.723 ( -4.345 3.969 4.023) 7.129 2.163 ( -0.092 -2.763 3.197) 4.227 2.273 ( 3.563 -2.802 3.736) 5.874 4.452 ( -7.461 5.057 -5.160) 10.386 4.721 ( -2.437 4.313 -1.899) 5.306 5.054 ( 0.437 -3.344 -0.478) 3.406 8.096 ( -5.203 7.323 1.406) 9.092 8.449 ( -1.397 -3.670 -1.241) 4.118 8.635 ( 1.214 -0.614 5.111) 5.289 9.238 ( -0.665 0.987 -8.818) 8.898 9.763 ( 0.446 -1.470 10.417) 10.530 10.336 ( -0.426 -0.169 -4.016) 4.042 ======================= Grid point 262 (62/104) ======================= q-point: (-0.50 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( -1.749 -0.339 -1.051) 2.068 1.105 ( -2.326 1.140 1.535) 3.011 1.177 ( -1.398 0.392 1.412) 2.025 1.295 ( -4.229 -0.426 -0.768) 4.319 1.478 ( -1.804 0.873 0.163) 2.011 1.510 ( -1.629 -1.990 -1.378) 2.917 1.732 ( 0.129 5.182 1.912) 5.525 2.143 ( -0.172 -0.413 1.441) 1.509 2.307 ( 2.746 -1.616 3.488) 4.724 4.315 ( -11.454 1.417 -1.739) 11.672 4.702 ( -4.966 3.458 -3.730) 7.109 4.990 ( -2.885 -4.439 -0.104) 5.295 8.052 ( -6.750 3.984 0.960) 7.896 8.361 ( -3.649 -3.396 0.125) 4.986 8.652 ( 0.123 0.710 3.528) 3.601 9.231 ( -0.733 0.076 -9.049) 9.079 9.761 ( 0.359 -0.185 9.533) 9.541 10.310 ( -2.056 -0.848 -3.434) 4.092 ======================= Grid point 273 (63/104) ======================= q-point: ( 0.29 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 0.063 1.291 -1.739) 2.167 1.139 ( 0.842 0.360 1.442) 1.708 1.197 ( 0.285 0.298 2.237) 2.275 1.357 ( 1.634 2.087 -1.232) 2.923 1.502 ( -0.149 0.618 0.625) 0.892 1.519 ( 0.039 1.865 -1.126) 2.179 1.797 ( 2.773 1.361 5.175) 6.027 2.135 ( 0.089 -1.377 1.689) 2.181 2.235 ( -2.352 -2.785 6.048) 7.061 4.501 ( 4.169 7.507 -8.537) 12.109 4.786 ( 1.404 1.563 -1.408) 2.530 4.997 ( -0.096 1.488 1.046) 1.821 8.189 ( 2.896 5.518 0.660) 6.266 8.393 ( 1.093 1.487 0.048) 1.846 8.633 ( -0.874 -2.057 5.168) 5.631 9.247 ( 0.354 0.992 -9.504) 9.563 9.751 ( -0.143 -0.850 11.206) 11.239 10.331 ( 0.324 1.016 -4.194) 4.328 ======================= Grid point 274 (64/104) ======================= q-point: ( 0.36 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( -0.316 0.875 -1.986) 2.193 1.146 ( -0.098 -0.103 1.537) 1.544 1.198 ( -0.068 0.080 2.087) 2.090 1.380 ( -0.392 0.364 -1.448) 1.543 1.504 ( -0.809 1.691 0.886) 2.074 1.534 ( 0.396 -0.153 -0.738) 0.851 1.825 ( -2.262 2.895 6.484) 7.453 2.125 ( 1.031 -2.328 1.657) 3.038 2.198 ( 1.349 -1.777 6.899) 7.251 4.583 ( -2.002 3.569 -13.133) 13.756 4.795 ( -1.531 2.335 1.837) 3.342 5.011 ( 1.088 -1.389 1.242) 2.158 8.244 ( -3.234 5.754 1.032) 6.681 8.416 ( 1.358 -2.485 -1.659) 3.282 8.606 ( 0.563 -1.114 7.044) 7.153 9.257 ( -0.313 0.645 -9.793) 9.819 9.744 ( 0.335 -0.743 11.853) 11.881 10.340 ( -0.040 0.187 -4.384) 4.389 ======================= Grid point 422 (65/104) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 0.000 0.000 10.469) 10.469 0.688 ( -0.000 0.000 13.613) 13.613 0.709 ( 0.000 0.000 -4.057) 4.057 0.989 ( -0.000 -0.000 -8.335) 8.335 1.097 ( -0.000 0.000 10.173) 10.173 1.266 ( -0.000 0.000 -4.538) 4.538 1.554 ( -0.000 0.000 12.670) 12.670 1.871 ( -0.000 0.000 -16.096) 16.096 2.473 ( -0.000 0.000 -7.088) 7.088 2.837 ( -0.000 -0.000 0.425) 0.425 3.987 ( 0.000 0.000 11.870) 11.870 4.198 ( -0.000 0.000 -7.949) 7.949 7.262 ( 0.000 0.000 5.013) 5.013 7.408 ( 0.000 0.000 -8.744) 8.744 8.462 ( 0.000 0.000 6.783) 6.783 9.261 ( 0.000 0.000 -5.032) 5.032 9.982 ( 0.000 0.000 6.938) 6.938 10.108 ( -0.000 0.000 -4.840) 4.840 ======================= Grid point 423 (66/104) ======================= q-point: ( 0.07 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 0.619 0.357 10.379) 10.404 0.702 ( 2.772 1.601 2.884) 4.308 0.765 ( 2.738 1.581 2.162) 3.831 0.961 ( -1.524 -0.880 -7.181) 7.394 1.149 ( 3.177 1.834 7.191) 8.073 1.293 ( 2.420 1.397 -2.930) 4.049 1.564 ( 1.779 1.027 12.979) 13.141 1.875 ( 0.843 0.486 -15.918) 15.947 2.718 ( 14.584 8.420 -1.825) 16.939 2.797 ( -0.696 -0.402 -4.514) 4.585 3.976 ( 0.286 0.165 15.263) 15.267 4.238 ( 2.882 1.664 -10.795) 11.296 7.313 ( 4.030 2.327 5.184) 6.966 7.474 ( 5.445 3.143 -9.181) 11.127 8.499 ( 3.039 1.754 6.665) 7.532 9.252 ( -1.224 -0.706 -5.879) 6.046 9.958 ( -1.690 -0.976 6.993) 7.260 10.071 ( -2.573 -1.486 -3.696) 4.742 ======================= Grid point 424 (67/104) ======================= q-point: ( 0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 7.383 4.262 4.838) 9.802 0.788 ( 4.251 2.454 -3.159) 5.837 0.829 ( 2.882 1.664 2.908) 4.419 0.938 ( -0.171 -0.099 -6.725) 6.728 1.226 ( 3.355 1.937 2.436) 4.577 1.360 ( 2.941 1.698 -0.515) 3.434 1.647 ( 4.986 2.879 12.577) 13.832 1.917 ( 2.691 1.554 -13.904) 14.247 2.656 ( -6.307 -3.641 -0.475) 7.298 3.168 ( 17.975 10.378 -2.208) 20.872 4.029 ( 3.986 2.301 15.407) 16.080 4.330 ( 5.382 3.107 -12.353) 13.828 7.427 ( 5.399 3.117 4.361) 7.608 7.645 ( 9.071 5.237 -7.617) 12.951 8.590 ( 4.518 2.608 6.544) 8.369 9.190 ( -4.163 -2.403 -6.941) 8.443 9.934 ( 0.108 0.062 6.708) 6.709 10.016 ( -1.875 -1.083 -3.291) 3.939 ======================= Grid point 425 (68/104) ======================= q-point: ( 0.21 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 7.168 4.138 1.309) 8.380 0.887 ( 3.929 2.268 -6.323) 7.783 0.893 ( 2.803 1.618 -0.057) 3.237 0.972 ( 3.427 1.978 -2.288) 4.570 1.293 ( 2.143 1.237 0.001) 2.474 1.419 ( 1.970 1.137 -1.508) 2.729 1.770 ( 5.033 2.906 9.873) 11.457 1.998 ( 4.243 2.450 -9.688) 10.856 2.505 ( -6.350 -3.666 -2.715) 7.819 3.546 ( 14.726 8.502 4.869) 17.687 4.132 ( 4.506 2.601 6.652) 8.445 4.498 ( 8.832 5.099 -7.214) 12.492 7.552 ( 5.215 3.011 3.122) 6.783 7.878 ( 10.628 6.136 -4.800) 13.177 8.698 ( 4.632 2.674 6.868) 8.705 9.075 ( -5.265 -3.040 -8.338) 10.319 9.963 ( 2.078 1.200 4.524) 5.121 9.992 ( -0.076 -0.044 -2.207) 2.209 ======================= Grid point 426 (69/104) ======================= q-point: ( 0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 2.112 1.219 -0.483) 2.486 0.974 ( 4.173 2.409 -5.123) 7.033 1.006 ( 5.832 3.367 -1.552) 6.911 1.076 ( 4.947 2.856 0.159) 5.715 1.317 ( -0.123 -0.071 0.883) 0.894 1.447 ( 0.452 0.261 -3.808) 3.844 1.852 ( 1.471 0.849 3.466) 3.860 2.106 ( 4.782 2.761 -4.797) 7.314 2.385 ( -3.379 -1.951 -3.504) 5.244 3.857 ( 12.192 7.039 9.124) 16.776 4.232 ( 4.176 2.411 -0.781) 4.885 4.709 ( 8.783 5.071 -2.566) 10.462 7.665 ( 4.550 2.627 2.635) 5.877 8.117 ( 9.573 5.527 -3.006) 11.455 8.796 ( 3.363 1.942 8.744) 9.568 8.969 ( -3.222 -1.860 -11.381) 11.973 10.004 ( 1.244 0.718 -3.498) 3.782 10.025 ( 2.790 1.611 5.245) 6.156 ======================= Grid point 427 (70/104) ======================= q-point: ( 0.36 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 2.446 1.412 1.504) 3.200 1.061 ( 3.302 1.907 -5.717) 6.872 1.128 ( 4.340 2.505 -0.039) 5.011 1.187 ( 4.416 2.550 0.138) 5.102 1.290 ( -2.076 -1.199 2.424) 3.410 1.447 ( -0.171 -0.099 -4.760) 4.764 1.823 ( -3.787 -2.186 -3.467) 5.580 2.206 ( 3.733 2.156 -1.093) 4.448 2.362 ( 0.979 0.565 -2.292) 2.556 4.104 ( 8.812 5.087 9.853) 14.163 4.326 ( 3.943 2.277 -3.358) 5.658 4.887 ( 6.378 3.683 -1.305) 7.480 7.759 ( 3.453 1.994 2.565) 4.741 8.305 ( 6.367 3.676 -2.445) 7.748 8.822 ( -0.911 -0.526 5.733) 5.828 8.961 ( 2.294 1.324 -8.640) 9.037 10.032 ( 0.946 0.546 2.543) 2.768 10.096 ( 3.262 1.883 -0.901) 3.873 ======================= Grid point 428 (71/104) ======================= q-point: ( 0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 2.591 1.496 3.334) 4.479 1.126 ( 2.188 1.263 -4.768) 5.396 1.201 ( 1.696 0.979 -0.232) 1.972 1.231 ( -2.099 -1.212 3.653) 4.384 1.270 ( 2.365 1.365 -1.060) 2.929 1.455 ( 1.196 0.691 -3.687) 3.938 1.702 ( -6.135 -3.542 -5.720) 9.105 2.275 ( 2.153 1.243 0.176) 2.492 2.394 ( 1.100 0.635 -0.385) 1.328 4.251 ( 3.719 2.147 7.140) 8.332 4.416 ( 3.675 2.122 -2.183) 4.772 5.002 ( 3.592 2.074 -2.209) 4.700 7.823 ( 1.992 1.150 2.503) 3.399 8.408 ( 2.607 1.505 -2.640) 4.004 8.797 ( -0.935 -0.540 2.535) 2.755 9.023 ( 2.378 1.373 -4.577) 5.337 10.041 ( -0.228 -0.131 6.230) 6.235 10.169 ( 2.902 1.675 -4.568) 5.665 ======================= Grid point 429 (72/104) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 0.918 0.530 3.449) 3.608 1.141 ( -1.735 -1.002 -2.389) 3.118 1.187 ( -0.139 -0.080 1.185) 1.196 1.240 ( 1.200 0.693 0.500) 1.473 1.307 ( 1.030 0.595 -3.069) 3.291 1.502 ( 1.998 1.153 -0.469) 2.354 1.558 ( -5.359 -3.094 -4.188) 7.472 2.303 ( 0.159 0.092 0.380) 0.422 2.397 ( -0.847 -0.489 1.419) 1.723 4.286 ( -0.314 -0.181 5.348) 5.360 4.476 ( 0.953 0.550 -1.920) 2.213 5.054 ( 0.850 0.491 -3.783) 3.908 7.850 ( 0.378 0.218 2.123) 2.167 8.434 ( -0.229 -0.132 -2.637) 2.650 8.776 ( -0.998 -0.576 3.353) 3.546 9.058 ( 0.626 0.361 -4.404) 4.463 10.020 ( -1.544 -0.891 7.621) 7.826 10.222 ( 1.532 0.884 -5.927) 6.185 ======================= Grid point 431 (73/104) ======================= q-point: (-0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -2.175 -1.256 2.842) 3.793 1.076 ( -3.449 -1.991 -2.416) 4.658 1.173 ( -1.369 -0.790 1.800) 2.396 1.263 ( -0.161 -0.093 -0.172) 0.253 1.332 ( 1.325 0.765 -5.299) 5.515 1.412 ( -4.699 -2.713 -0.334) 5.436 1.604 ( 5.014 2.895 2.308) 6.232 2.277 ( -2.481 -1.433 1.458) 3.215 2.363 ( -1.751 -1.011 0.986) 2.249 4.248 ( -2.761 -1.594 6.356) 7.111 4.445 ( -3.711 -2.143 -4.056) 5.900 5.039 ( -2.240 -1.293 -4.840) 5.488 7.840 ( -1.259 -0.727 1.219) 1.897 8.400 ( -2.754 -1.590 -2.289) 3.918 8.748 ( -1.417 -0.818 5.603) 5.837 9.054 ( -0.838 -0.484 -6.052) 6.129 9.973 ( -2.360 -1.363 7.717) 8.184 10.236 ( -0.380 -0.220 -5.937) 5.953 ======================= Grid point 432 (74/104) ======================= q-point: (-0.36 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -4.983 -2.877 2.285) 6.191 0.989 ( -3.999 -2.309 -1.061) 4.738 1.124 ( -2.894 -1.671 0.396) 3.366 1.203 ( -4.330 -2.500 -1.593) 5.247 1.352 ( -0.924 -0.534 1.038) 1.489 1.358 ( 0.530 0.306 -1.637) 1.747 1.742 ( 6.460 3.730 2.452) 7.852 2.193 ( -4.584 -2.646 1.968) 5.647 2.328 ( -1.058 -0.611 -0.233) 1.244 4.167 ( -4.076 -2.353 8.102) 9.369 4.303 ( -8.505 -4.911 -5.977) 11.497 4.946 ( -5.758 -3.325 -5.341) 8.529 7.791 ( -2.948 -1.702 0.122) 3.406 8.298 ( -6.267 -3.618 -2.320) 7.599 8.715 ( -1.302 -0.752 9.073) 9.196 9.034 ( -0.451 -0.260 -9.044) 9.059 9.918 ( -2.214 -1.278 7.150) 7.594 10.206 ( -2.186 -1.262 -5.116) 5.705 ======================= Grid point 433 (75/104) ======================= q-point: (-0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( -5.684 -3.282 4.288) 7.840 0.888 ( -4.661 -2.691 1.609) 5.618 1.034 ( -4.749 -2.742 -2.458) 6.009 1.106 ( -3.705 -2.139 -2.977) 5.212 1.327 ( -1.429 -0.825 1.284) 2.091 1.362 ( -0.163 -0.094 1.849) 1.858 1.860 ( 2.327 1.343 1.482) 3.068 2.077 ( -4.907 -2.833 -0.706) 5.710 2.337 ( 2.552 1.473 0.577) 3.002 4.038 ( -11.049 -6.379 -6.532) 14.333 4.087 ( -5.829 -3.365 9.729) 11.830 4.776 ( -8.669 -5.005 -6.281) 11.818 7.704 ( -4.550 -2.627 -0.216) 5.258 8.111 ( -9.622 -5.555 -3.086) 11.531 8.683 ( -1.647 -0.951 11.426) 11.583 9.051 ( 2.114 1.220 -11.349) 11.608 9.878 ( -1.155 -0.667 6.540) 6.674 10.141 ( -3.228 -1.864 -3.843) 5.353 ======================= Grid point 434 (76/104) ======================= q-point: (-0.21 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( -5.467 -3.156 7.275) 9.632 0.780 ( -4.395 -2.538 5.549) 7.520 0.920 ( -4.833 -2.791 -5.220) 7.642 1.032 ( -2.661 -1.536 -5.378) 6.194 1.285 ( -2.143 -1.237 1.688) 2.996 1.353 ( -0.609 -0.351 3.163) 3.240 1.809 ( -5.969 -3.446 6.337) 9.363 1.989 ( -2.983 -1.723 -8.498) 9.170 2.454 ( 6.925 3.998 1.866) 8.211 3.699 ( -16.974 -9.800 -9.943) 21.978 4.000 ( -2.788 -1.610 15.258) 15.594 4.563 ( -9.262 -5.347 -8.549) 13.692 7.584 ( -5.745 -3.317 1.084) 6.722 7.870 ( -10.627 -6.135 -5.033) 13.263 8.634 ( -2.596 -1.499 10.503) 10.922 9.128 ( 4.151 2.397 -10.981) 11.981 9.869 ( 0.414 0.239 6.609) 6.626 10.069 ( -2.642 -1.525 -2.648) 4.040 ======================= Grid point 435 (77/104) ======================= q-point: (-0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -4.323 -2.496 8.851) 10.161 0.697 ( -2.646 -1.528 8.823) 9.337 0.823 ( -3.331 -1.923 -4.719) 6.088 0.984 ( -1.433 -0.827 -7.300) 7.485 1.232 ( -2.456 -1.418 2.811) 3.993 1.330 ( -1.583 -0.914 1.579) 2.415 1.652 ( -6.331 -3.655 10.699) 12.958 1.921 ( -2.735 -1.579 -12.718) 13.104 2.622 ( 6.873 3.968 2.380) 8.285 3.261 ( -20.647 -11.920 -10.603) 26.092 3.956 ( -0.909 -0.525 17.178) 17.210 4.371 ( -6.876 -3.970 -10.963) 13.536 7.443 ( -6.151 -3.552 3.793) 8.052 7.640 ( -8.859 -5.115 -8.119) 13.060 8.566 ( -3.181 -1.837 8.365) 9.136 9.218 ( 3.026 1.747 -9.085) 9.734 9.898 ( 2.092 1.208 7.235) 7.627 10.036 ( 0.093 0.054 -2.282) 2.284 ======================= Grid point 436 (78/104) ======================= q-point: (-0.07 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( -0.309 -0.178 10.528) 10.534 0.663 ( -0.083 -0.048 7.630) 7.631 0.764 ( -2.211 -1.277 -0.369) 2.580 0.970 ( 0.381 0.220 -7.625) 7.638 1.160 ( -3.847 -2.221 7.056) 8.338 1.285 ( -1.691 -0.976 -2.815) 3.426 1.559 ( -1.439 -0.831 12.947) 13.053 1.876 ( -0.954 -0.551 -15.330) 15.370 2.698 ( -8.508 -4.912 -0.402) 9.832 2.831 ( -6.816 -3.936 -7.269) 10.714 3.962 ( 1.313 0.758 15.139) 15.215 4.248 ( -3.883 -2.242 -10.221) 11.161 7.316 ( -4.364 -2.519 5.163) 7.214 7.473 ( -5.333 -3.079 -9.349) 11.195 8.496 ( -2.581 -1.490 6.985) 7.594 9.257 ( 0.590 0.341 -6.353) 6.389 9.954 ( 2.241 1.294 7.067) 7.526 10.071 ( 2.450 1.415 -3.398) 4.422 ======================= Grid point 438 (79/104) ======================= q-point: ( 0.07 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 3.710 4.635 7.340) 9.441 0.729 ( 5.002 1.752 4.840) 7.177 0.806 ( 1.778 2.463 -1.505) 3.390 0.959 ( -1.216 0.933 -7.107) 7.270 1.212 ( 1.458 3.531 3.622) 5.265 1.329 ( 2.233 1.860 -0.336) 2.925 1.614 ( 2.713 4.531 12.341) 13.423 1.903 ( 1.181 2.357 -14.146) 14.390 2.685 ( -1.947 -6.261 1.890) 6.824 3.084 ( 8.161 20.877 -7.912) 23.771 3.989 ( 3.808 1.800 17.178) 17.687 4.308 ( 1.266 5.141 -12.419) 13.500 7.404 ( 3.050 6.329 4.778) 8.496 7.586 ( 4.625 7.641 -8.752) 12.505 8.555 ( 2.813 3.415 7.216) 8.465 9.223 ( -2.440 -2.415 -7.534) 8.279 9.924 ( -0.040 -2.088 7.003) 7.308 10.034 ( -1.274 -1.309 -2.773) 3.320 ======================= Grid point 439 (80/104) ======================= q-point: ( 0.14 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 6.921 5.709 2.479) 9.308 0.839 ( 4.325 2.673 -1.010) 5.184 0.874 ( 2.969 3.133 -0.358) 4.332 0.962 ( 0.220 2.441 -5.155) 5.708 1.276 ( 1.934 2.654 0.530) 3.327 1.387 ( 2.675 1.002 0.199) 2.864 1.726 ( 4.017 4.949 10.711) 12.464 1.963 ( 2.669 2.809 -11.352) 11.995 2.562 ( -4.700 -5.587 -0.768) 7.342 3.429 ( 10.433 14.340 -0.409) 17.739 4.117 ( 4.705 6.660 13.683) 15.929 4.410 ( 5.338 4.873 -11.938) 13.956 7.529 ( 3.408 6.706 3.496) 8.295 7.777 ( 8.240 7.598 -6.140) 12.780 8.651 ( 4.099 3.170 7.433) 9.061 9.128 ( -4.546 -3.652 -8.423) 10.245 9.923 ( 1.652 -1.197 5.225) 5.609 10.015 ( -0.706 1.495 -2.137) 2.702 ======================= Grid point 440 (81/104) ======================= q-point: ( 0.21 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 3.528 2.531 -0.887) 4.432 0.933 ( 4.310 4.183 -1.535) 6.199 0.971 ( 3.321 4.570 -2.864) 6.334 1.030 ( 3.725 3.603 -0.894) 5.259 1.320 ( 0.505 1.364 0.115) 1.460 1.436 ( 1.613 0.734 -1.758) 2.496 1.828 ( 2.700 2.428 6.340) 7.306 2.052 ( 4.296 2.767 -6.730) 8.451 2.432 ( -4.408 -3.401 -2.666) 6.173 3.732 ( 10.720 9.687 5.229) 15.365 4.250 ( 1.461 8.807 4.339) 9.926 4.592 ( 9.466 4.344 -5.613) 11.831 7.650 ( 2.778 6.557 2.574) 7.572 8.007 ( 9.558 6.522 -3.638) 12.129 8.752 ( 3.996 2.399 8.332) 9.547 9.014 ( -4.237 -2.660 -10.384) 11.526 9.950 ( 2.695 -1.098 2.212) 3.655 10.040 ( 0.406 3.383 -0.124) 3.410 ======================= Grid point 441 (82/104) ======================= q-point: ( 0.29 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 1.909 1.951 0.156) 2.733 1.044 ( 2.577 4.216 -4.469) 6.662 1.084 ( 4.397 4.058 -0.390) 5.996 1.139 ( 4.361 3.471 0.036) 5.574 1.319 ( -1.631 0.434 1.537) 2.283 1.454 ( -0.112 0.572 -3.292) 3.344 1.851 ( -1.111 -0.889 -0.388) 1.475 2.156 ( 4.364 2.128 -2.369) 5.402 2.364 ( -0.962 -0.292 -2.647) 2.831 3.993 ( 9.676 6.501 7.028) 13.612 4.351 ( 0.246 8.691 -0.565) 8.713 4.793 ( 8.479 3.457 -1.905) 9.353 7.754 ( 1.866 6.057 2.332) 6.753 8.221 ( 8.033 4.695 -2.349) 9.596 8.816 ( 1.222 -0.190 8.791) 8.877 8.956 ( -0.460 0.820 -11.653) 11.691 9.991 ( 2.936 -0.762 2.064) 3.669 10.088 ( 1.143 3.367 -0.288) 3.567 ======================= Grid point 442 (83/104) ======================= q-point: ( 0.36 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 2.207 2.045 2.197) 3.725 1.113 ( 1.552 2.620 -3.856) 4.914 1.182 ( 2.591 2.892 -0.166) 3.887 1.239 ( 3.193 2.664 -0.393) 4.177 1.277 ( -3.116 0.339 2.227) 3.845 1.457 ( -0.124 1.275 -2.949) 3.215 1.779 ( -5.119 -1.685 -4.539) 7.046 2.236 ( 3.190 0.780 -0.354) 3.303 2.379 ( 1.427 0.819 -1.028) 1.940 4.187 ( 6.492 3.619 5.621) 9.319 4.435 ( -0.008 7.574 -0.928) 7.631 4.945 ( 5.579 2.250 -1.569) 6.217 7.833 ( 0.583 5.271 2.303) 5.782 8.369 ( 4.548 2.736 -2.153) 5.728 8.803 ( -0.712 -1.128 3.512) 3.757 8.998 ( 2.220 2.074 -6.047) 6.767 10.025 ( 1.593 -0.718 5.130) 5.419 10.145 ( 1.997 2.457 -3.373) 4.626 ======================= Grid point 443 (84/104) ======================= q-point: ( 0.43 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 1.773 1.179 2.966) 3.651 1.150 ( 0.477 0.966 -1.815) 2.111 1.203 ( -1.867 -0.206 0.542) 1.956 1.257 ( -0.455 3.288 0.334) 3.336 1.297 ( 1.139 1.339 -1.976) 2.645 1.485 ( 1.252 2.269 -0.303) 2.609 1.659 ( -7.039 -0.402 -4.790) 8.524 2.281 ( 1.743 -0.628 0.015) 1.852 2.401 ( 0.300 -0.012 1.081) 1.122 4.284 ( 1.741 1.442 3.389) 4.074 4.498 ( -0.536 5.374 -0.212) 5.405 5.031 ( 2.560 0.870 -2.818) 3.905 7.878 ( -0.950 4.302 2.146) 4.900 8.434 ( 0.934 1.144 -2.339) 2.766 8.783 ( -0.588 -0.778 3.008) 3.162 9.047 ( 1.345 0.984 -4.508) 4.806 10.027 ( -0.329 -1.046 7.471) 7.551 10.201 ( 1.997 1.227 -5.679) 6.144 ======================= Grid point 444 (85/104) ======================= q-point: (-0.50 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( -0.174 -0.051 2.067) 2.075 1.122 ( -3.482 -0.573 -0.392) 3.550 1.187 ( -0.626 0.215 1.245) 1.410 1.275 ( -0.850 1.528 -0.580) 1.843 1.324 ( 0.865 1.586 -4.395) 4.752 1.499 ( -4.529 0.294 -0.221) 4.544 1.583 ( 0.021 3.949 0.450) 3.975 2.280 ( -0.352 -2.135 0.691) 2.271 2.387 ( -1.373 -0.601 1.730) 2.289 4.285 ( -2.144 -0.153 3.289) 3.929 4.509 ( -3.250 2.843 -1.288) 4.506 5.050 ( -0.442 -0.946 -4.169) 4.298 7.886 ( -2.527 3.266 1.573) 4.419 8.430 ( -1.810 -0.360 -2.121) 2.812 8.762 ( -1.042 -0.745 4.420) 4.602 9.061 ( -0.262 -0.129 -5.222) 5.230 9.996 ( -1.745 -1.375 8.022) 8.324 10.232 ( 0.720 -0.007 -6.175) 6.217 ======================= Grid point 445 (86/104) ======================= q-point: (-0.43 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -3.550 -0.810 0.935) 3.759 1.043 ( -4.471 -0.271 -0.159) 4.483 1.158 ( -2.505 -0.650 1.434) 2.959 1.243 ( -3.009 -1.718 -0.709) 3.537 1.358 ( 0.588 1.731 -4.818) 5.153 1.415 ( -4.752 2.159 0.880) 5.293 1.679 ( 4.855 4.260 3.436) 7.317 2.226 ( -2.700 -3.153 1.943) 4.584 2.352 ( -1.819 -0.305 0.255) 1.862 4.213 ( -4.582 -2.354 3.983) 6.512 4.438 ( -7.591 1.847 -2.296) 8.142 4.993 ( -3.686 -3.350 -4.940) 7.015 7.856 ( -4.115 2.194 0.591) 4.701 8.361 ( -4.680 -2.509 -1.835) 5.618 8.735 ( -1.316 -0.219 6.985) 7.111 9.042 ( -1.024 -0.641 -7.457) 7.554 9.946 ( -2.303 -1.234 7.557) 7.996 10.223 ( -1.099 -1.048 -5.587) 5.790 ======================= Grid point 446 (87/104) ======================= q-point: (-0.36 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -6.379 -0.438 1.421) 6.549 0.963 ( -5.350 0.265 1.188) 5.487 1.088 ( -4.179 -1.882 -0.446) 4.605 1.153 ( -4.238 -2.167 -1.611) 5.025 1.360 ( -1.899 0.792 -1.988) 2.861 1.384 ( -1.658 2.021 2.274) 3.465 1.809 ( 5.085 2.585 2.075) 6.070 2.131 ( -4.381 -2.899 1.188) 5.386 2.332 ( -0.193 0.977 -0.259) 1.029 4.075 ( -6.742 -6.212 1.843) 9.351 4.297 ( -11.127 3.842 0.817) 11.800 4.855 ( -6.785 -5.771 -5.686) 10.568 7.787 ( -5.717 1.079 -0.119) 5.820 8.213 ( -8.067 -4.657 -2.182) 9.566 8.713 ( -1.659 0.644 10.197) 10.351 9.029 ( 0.601 -0.380 -10.498) 10.522 9.899 ( -1.874 -0.519 6.673) 6.950 10.175 ( -2.685 -1.710 -4.381) 5.415 ======================= Grid point 447 (88/104) ======================= q-point: (-0.29 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -7.403 0.669 3.486) 8.210 0.866 ( -6.083 0.794 3.728) 7.179 0.982 ( -5.120 -2.320 -3.352) 6.544 1.066 ( -3.502 -1.890 -3.503) 5.302 1.324 ( -2.682 0.198 0.042) 2.690 1.374 ( -1.435 1.193 3.003) 3.536 1.854 ( -1.701 -1.581 3.822) 4.472 2.032 ( -3.916 -1.465 -4.554) 6.182 2.390 ( 4.575 3.338 1.013) 5.753 3.840 ( -11.498 -9.118 -3.740) 15.144 4.155 ( -10.551 5.994 8.942) 15.074 4.654 ( -8.431 -6.879 -7.672) 13.314 7.680 ( -7.061 -0.021 0.461) 7.076 8.000 ( -10.441 -4.998 -3.589) 12.119 8.681 ( -2.989 0.734 10.967) 11.391 9.067 ( 3.861 0.188 -11.463) 12.097 9.876 ( -0.706 0.541 6.043) 6.108 10.103 ( -3.217 -1.820 -3.017) 4.771 ======================= Grid point 448 (89/104) ======================= q-point: (-0.21 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -7.855 0.922 5.009) 9.362 0.780 ( -5.392 2.432 6.835) 9.039 0.877 ( -4.554 -1.331 -5.139) 6.994 0.997 ( -2.045 -1.978 -5.627) 6.306 1.274 ( -3.088 -0.036 1.185) 3.308 1.358 ( -1.697 0.858 2.315) 2.996 1.742 ( -6.985 -2.508 8.934) 11.615 1.962 ( -3.293 -0.788 -10.819) 11.336 2.536 ( 7.302 3.496 1.504) 8.234 3.498 ( -17.585 -8.212 -6.715) 20.537 4.052 ( -7.613 4.792 15.333) 17.777 4.450 ( -7.425 -5.149 -11.022) 14.252 7.545 ( -7.767 -0.970 2.704) 8.282 7.772 ( -10.624 -2.951 -6.347) 12.722 8.624 ( -4.104 0.506 9.090) 9.986 9.152 ( 5.164 -0.100 -9.893) 11.160 9.886 ( 0.714 1.468 6.307) 6.515 10.041 ( -1.633 -1.258 -2.265) 3.062 ======================= Grid point 453 (90/104) ======================= q-point: ( 0.14 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 4.725 4.813 0.427) 6.758 0.907 ( 4.842 4.405 2.157) 6.892 0.954 ( 2.756 4.614 -1.826) 5.677 1.032 ( 0.938 4.244 -3.308) 5.462 1.325 ( 1.116 2.275 -0.339) 2.557 1.406 ( 2.568 0.927 1.317) 3.031 1.823 ( 1.142 3.738 6.369) 7.473 2.022 ( 2.399 3.120 -7.135) 8.148 2.444 ( -1.769 -5.660 -0.270) 5.936 3.713 ( 4.487 13.579 -0.394) 14.307 4.271 ( 8.490 7.742 11.452) 16.222 4.537 ( 1.528 8.113 -10.950) 13.714 7.677 ( 3.228 7.552 1.986) 8.450 7.945 ( 5.610 9.004 -4.128) 11.383 8.709 ( 3.587 2.422 9.559) 10.494 9.054 ( -3.563 -3.256 -10.886) 11.908 9.901 ( 1.823 -0.652 4.617) 5.007 10.069 ( 0.160 3.445 -1.897) 3.936 ======================= Grid point 454 (91/104) ======================= q-point: ( 0.21 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 1.843 2.814 -0.924) 3.489 1.041 ( 3.903 6.008 -0.835) 7.213 1.054 ( 3.576 3.448 -0.307) 4.977 1.112 ( 3.091 4.417 -0.757) 5.444 1.352 ( -0.586 2.066 0.254) 2.162 1.452 ( 1.356 0.913 -0.691) 1.775 1.850 ( 0.192 -0.366 1.827) 1.873 2.107 ( 3.662 2.707 -2.421) 5.158 2.375 ( -1.257 -2.061 -1.693) 2.949 3.928 ( 6.576 9.674 2.483) 11.958 4.450 ( 1.503 9.979 5.011) 11.268 4.682 ( 7.251 5.039 -5.966) 10.656 7.800 ( 1.834 7.989 1.655) 8.362 8.136 ( 7.179 6.223 -2.250) 9.763 8.782 ( 2.594 0.385 9.684) 10.033 8.984 ( -1.979 -0.044 -11.985) 12.147 9.935 ( 2.598 -0.234 3.917) 4.706 10.110 ( 0.412 3.399 -1.800) 3.868 ======================= Grid point 455 (92/104) ======================= q-point: ( 0.29 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 1.559 2.499 0.525) 2.992 1.115 ( 1.315 2.406 -1.756) 3.256 1.167 ( 3.242 4.075 0.087) 5.208 1.213 ( 3.366 3.752 -0.306) 5.049 1.345 ( -2.739 2.415 0.995) 3.784 1.473 ( 0.195 1.375 -1.059) 1.747 1.829 ( -1.864 -0.789 -1.655) 2.614 2.188 ( 3.220 1.000 -0.238) 3.380 2.363 ( 0.799 0.023 -1.225) 1.463 4.122 ( 6.146 6.284 2.129) 9.044 4.543 ( -1.520 9.636 1.101) 9.817 4.856 ( 7.270 2.992 -2.012) 8.115 7.898 ( 0.151 7.970 1.626) 8.136 8.305 ( 6.195 3.638 -1.342) 7.309 8.797 ( 0.129 -1.272 5.726) 5.867 8.992 ( 0.975 2.312 -8.356) 8.725 9.980 ( 2.604 -0.302 5.124) 5.756 10.149 ( 0.657 2.561 -3.107) 4.080 ======================= Grid point 456 (93/104) ======================= q-point: ( 0.36 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 1.474 1.573 1.462) 2.604 1.151 ( 0.800 1.325 -0.641) 1.675 1.223 ( 0.041 0.661 0.469) 0.811 1.291 ( 1.624 2.741 -0.969) 3.330 1.324 ( -2.504 4.027 -0.516) 4.770 1.499 ( 0.516 2.740 0.735) 2.884 1.771 ( -4.963 1.195 -2.713) 5.781 2.238 ( 2.367 -0.630 0.066) 2.450 2.385 ( 1.257 -0.308 0.936) 1.597 4.256 ( 3.620 3.101 -0.018) 4.767 4.598 ( -2.472 8.225 1.168) 8.667 4.981 ( 4.465 1.416 -1.821) 5.025 7.963 ( -1.647 7.409 1.648) 7.767 8.415 ( 3.207 1.722 -1.368) 3.888 8.782 ( -0.304 -0.895 3.728) 3.846 9.036 ( 1.315 1.554 -5.635) 5.992 10.010 ( 1.200 -0.772 7.538) 7.672 10.185 ( 1.197 1.432 -5.474) 5.783 ======================= Grid point 457 (94/104) ======================= q-point: ( 0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 0.742 0.230 0.931) 1.213 1.167 ( -0.989 0.548 1.592) 1.953 1.205 ( -1.087 0.383 -0.238) 1.177 1.312 ( -1.465 1.552 -0.536) 2.201 1.346 ( -0.301 3.745 -3.027) 4.825 1.537 ( 0.232 2.270 1.908) 2.974 1.695 ( -6.072 4.150 -0.745) 7.392 2.256 ( 0.921 -1.774 0.181) 2.007 2.389 ( 0.073 -1.181 2.532) 2.795 4.307 ( 0.010 0.678 -1.468) 1.618 4.619 ( -3.788 6.447 1.494) 7.625 5.036 ( 1.228 -0.431 -2.923) 3.199 7.988 ( -3.406 6.434 1.441) 7.421 8.449 ( -0.223 0.076 -1.462) 1.481 8.768 ( -0.509 -0.611 4.303) 4.376 9.061 ( 0.341 0.356 -5.389) 5.411 10.004 ( -0.636 -1.143 8.749) 8.847 10.215 ( 1.132 0.237 -6.620) 6.720 ======================= Grid point 459 (95/104) ======================= q-point: (-0.50 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( -0.870 -0.850 -0.602) 1.357 1.124 ( -3.504 0.642 1.697) 3.945 1.198 ( -1.660 0.769 1.666) 2.474 1.283 ( -2.714 -0.145 -0.601) 2.783 1.376 ( -0.127 3.151 -4.225) 5.272 1.518 ( -3.941 0.672 -0.348) 4.013 1.686 ( -0.650 6.133 4.060) 7.384 2.231 ( -1.222 -2.474 1.444) 3.114 2.370 ( -0.799 -1.058 1.422) 1.945 4.271 ( -3.739 -1.180 -0.977) 4.040 4.592 ( -6.024 5.228 1.040) 8.044 5.012 ( -2.166 -2.840 -3.978) 5.346 7.973 ( -4.994 5.113 0.828) 7.195 8.409 ( -3.287 -1.909 -1.055) 3.945 8.753 ( -0.799 -0.025 5.456) 5.514 9.055 ( -0.902 -0.442 -6.455) 6.533 9.971 ( -1.784 -0.993 8.355) 8.601 10.223 ( -0.030 -0.767 -6.177) 6.225 ======================= Grid point 460 (96/104) ======================= q-point: (-0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -3.412 -1.271 -1.427) 3.910 1.071 ( -4.373 2.093 2.325) 5.376 1.150 ( -4.150 -0.062 1.082) 4.289 1.211 ( -4.516 -1.213 -0.476) 4.700 1.396 ( -0.974 1.792 -3.378) 3.946 1.456 ( -3.577 1.270 0.605) 3.843 1.764 ( 3.000 3.974 3.454) 6.060 2.171 ( -2.959 -1.968 1.936) 4.046 2.348 ( -0.734 -0.072 -0.378) 0.828 4.155 ( -7.218 -3.019 -0.164) 7.826 4.517 ( -8.592 5.492 1.851) 10.363 4.904 ( -5.466 -5.384 -4.935) 9.123 7.917 ( -6.436 3.338 0.180) 7.252 8.298 ( -6.319 -3.459 -0.937) 7.264 8.744 ( -0.774 1.127 7.594) 7.716 9.027 ( -1.115 -0.891 -8.805) 8.920 9.930 ( -2.021 -0.226 7.113) 7.398 10.197 ( -1.655 -1.421 -4.886) 5.351 ======================= Grid point 461 (97/104) ======================= q-point: (-0.36 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( -4.736 -0.155 -0.696) 4.790 1.001 ( -6.627 2.784 2.496) 7.609 1.056 ( -5.580 -1.113 -0.531) 5.714 1.120 ( -4.468 -1.104 -1.554) 4.858 1.370 ( -2.436 -0.088 -1.465) 2.844 1.425 ( -2.209 1.842 1.651) 3.317 1.841 ( 2.046 0.739 2.209) 3.100 2.094 ( -4.209 -0.633 -0.757) 4.323 2.360 ( 1.828 1.432 -0.442) 2.364 3.963 ( -10.513 -4.136 -0.226) 11.299 4.409 ( -10.504 6.068 5.746) 13.423 4.725 ( -7.705 -6.373 -7.131) 12.281 7.816 ( -7.617 1.032 0.461) 7.701 8.130 ( -9.016 -2.726 -1.993) 9.628 8.740 ( -1.871 1.915 10.174) 10.521 9.014 ( 1.266 -1.171 -11.505) 11.633 9.902 ( -1.428 0.895 5.635) 5.882 10.140 ( -2.954 -1.678 -3.252) 4.703 ======================= Grid point 469 (98/104) ======================= q-point: ( 0.21 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 1.004 3.010 -0.853) 3.285 1.107 ( 2.412 1.912 0.524) 3.122 1.154 ( 3.136 4.589 0.503) 5.580 1.200 ( 2.701 4.390 0.027) 5.155 1.403 ( -0.299 2.758 -0.910) 2.919 1.470 ( 1.295 0.972 0.057) 1.620 1.825 ( 1.091 -1.607 1.282) 2.327 2.156 ( 1.848 2.048 1.023) 2.942 2.352 ( 0.286 -0.380 -0.875) 0.996 4.110 ( 3.551 8.172 -0.475) 8.923 4.612 ( 5.377 5.887 4.129) 8.978 4.807 ( 1.576 7.203 -5.254) 9.054 7.954 ( 3.296 6.939 0.614) 7.707 8.256 ( 3.624 5.722 -0.679) 6.808 8.773 ( 1.260 -0.817 7.274) 7.428 9.007 ( -0.085 1.907 -9.402) 9.594 9.941 ( 1.966 0.730 6.162) 6.509 10.169 ( -0.065 2.440 -3.910) 4.609 ======================= Grid point 470 (99/104) ======================= q-point: ( 0.29 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 0.799 1.870 -0.092) 2.035 1.148 ( 1.024 1.199 0.205) 1.590 1.222 ( 0.990 1.171 0.665) 1.671 1.288 ( 2.430 3.668 -0.034) 4.400 1.411 ( -2.317 3.498 -0.899) 4.291 1.505 ( 1.477 1.703 0.559) 2.323 1.839 ( -0.322 1.972 0.604) 2.088 2.193 ( 1.615 -0.490 1.245) 2.097 2.361 ( 0.940 -0.245 0.821) 1.271 4.235 ( 3.058 4.685 -2.636) 6.185 4.715 ( -0.489 7.110 2.014) 7.406 4.917 ( 4.368 3.084 -2.220) 5.789 8.061 ( 0.298 7.959 0.815) 8.007 8.365 ( 4.003 2.257 -0.289) 4.605 8.775 ( 0.171 -0.763 5.037) 5.097 9.035 ( 0.714 1.779 -7.004) 7.261 9.979 ( 1.704 0.155 7.853) 8.037 10.188 ( 0.112 1.340 -5.503) 5.665 ======================= Grid point 471 (100/104) ======================= q-point: ( 0.36 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 0.542 0.631 -0.066) 0.835 1.174 ( 0.623 0.944 1.216) 1.660 1.222 ( -0.780 -0.374 -0.140) 0.876 1.347 ( 0.267 2.597 0.568) 2.672 1.405 ( -2.009 3.496 -2.176) 4.582 1.547 ( 0.997 1.538 1.301) 2.248 1.837 ( -4.140 5.335 1.431) 6.903 2.209 ( 1.964 -2.401 0.588) 3.157 2.370 ( 0.598 -0.941 3.379) 3.558 4.305 ( 1.246 1.661 -4.995) 5.409 4.752 ( -3.132 6.901 2.215) 7.895 4.999 ( 2.781 0.228 -1.874) 3.361 8.120 ( -2.798 7.943 0.974) 8.478 8.430 ( 2.212 -0.400 -0.660) 2.342 8.769 ( -0.186 -0.400 5.220) 5.238 9.059 ( 0.444 0.732 -6.335) 6.393 9.997 ( 0.450 -0.483 9.628) 9.651 10.203 ( 0.568 0.383 -7.159) 7.191 ======================= Grid point 472 (101/104) ======================= q-point: (-0.57 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -0.094 -0.227 -0.641) 0.687 1.170 ( -1.630 -0.011 1.649) 2.319 1.217 ( 0.171 0.650 0.139) 0.686 1.338 ( -2.892 1.134 0.752) 3.196 1.420 ( -0.683 3.300 -2.915) 4.456 1.555 ( -0.997 -0.415 0.587) 1.229 1.812 ( -5.113 6.567 3.534) 9.042 2.210 ( 1.006 -2.697 0.794) 2.987 2.364 ( -0.021 -1.015 3.549) 3.691 4.310 ( -1.526 -0.236 -5.335) 5.554 4.746 ( -4.941 5.827 2.524) 8.046 5.011 ( -0.454 -2.068 -2.665) 3.404 8.123 ( -5.182 6.412 0.749) 8.279 8.428 ( -0.935 -2.151 -0.516) 2.401 8.762 ( -0.324 0.034 5.604) 5.613 9.063 ( -0.364 -0.057 -6.532) 6.542 9.986 ( -0.887 -0.528 9.713) 9.767 10.212 ( 0.431 -0.406 -7.203) 7.227 ======================= Grid point 473 (102/104) ======================= q-point: (-0.50 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( -1.681 -0.820 -1.056) 2.148 1.138 ( -2.129 0.661 1.192) 2.527 1.213 ( -1.931 0.644 1.327) 2.430 1.283 ( -4.190 0.157 0.115) 4.195 1.434 ( -1.051 1.917 -2.696) 3.471 1.509 ( -2.670 -1.211 0.264) 2.944 1.803 ( -2.250 4.583 3.560) 6.225 2.190 ( -0.883 -1.308 1.913) 2.480 2.354 ( -0.286 -0.300 0.984) 1.067 4.245 ( -5.171 -1.157 -3.318) 6.252 4.699 ( -6.365 4.614 2.587) 8.276 4.941 ( -4.118 -3.743 -3.585) 6.619 8.067 ( -6.773 3.239 0.319) 7.514 8.361 ( -4.046 -2.100 -0.015) 4.558 8.761 ( -0.138 0.754 5.738) 5.789 9.044 ( -1.430 -0.554 -7.316) 7.476 9.962 ( -1.583 0.199 8.284) 8.436 10.205 ( -0.641 -0.974 -5.865) 5.980 ======================= Grid point 484 (103/104) ======================= q-point: ( 0.29 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 0.124 0.682 -0.828) 1.080 1.171 ( 0.763 1.104 1.259) 1.840 1.225 ( -0.123 -0.474 0.152) 0.512 1.354 ( 1.939 2.741 0.975) 3.496 1.456 ( -0.208 0.765 -2.226) 2.363 1.541 ( 0.782 1.677 0.795) 2.014 1.904 ( 3.364 3.959 3.527) 6.280 2.169 ( -1.254 -1.772 0.966) 2.376 2.356 ( 0.235 -0.116 3.888) 3.897 4.304 ( 1.006 2.160 -6.580) 6.998 4.823 ( 2.772 3.735 2.992) 5.530 4.971 ( 0.311 1.951 -2.455) 3.151 8.203 ( 3.125 5.697 0.450) 6.514 8.392 ( 0.415 0.491 -0.045) 0.644 8.766 ( 0.159 -0.199 5.979) 5.984 9.060 ( 0.248 0.750 -6.991) 7.035 9.985 ( 0.653 0.406 10.034) 10.064 10.204 ( -0.235 0.290 -7.380) 7.389 ======================= Grid point 485 (104/104) ======================= q-point: ( 0.36 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 0.022 0.085 -0.948) 0.952 1.185 ( -0.149 0.231 1.832) 1.853 1.217 ( -0.018 -0.044 -0.491) 0.493 1.387 ( -0.869 1.207 1.978) 2.475 1.455 ( -0.554 1.365 -3.073) 3.408 1.559 ( 0.075 -0.029 0.879) 0.883 1.960 ( -3.636 5.644 4.655) 8.169 2.141 ( 2.403 -3.870 -0.250) 4.562 2.357 ( 0.055 -0.270 5.607) 5.614 4.324 ( -0.149 0.373 -8.113) 8.123 4.864 ( -2.373 3.753 3.508) 5.659 4.988 ( 0.915 -1.137 -2.492) 2.888 8.266 ( -3.412 6.011 0.723) 6.950 8.393 ( 1.724 -3.077 -0.543) 3.569 8.765 ( -0.058 -0.018 6.666) 6.667 9.067 ( -0.037 0.147 -7.144) 7.146 9.991 ( -0.077 -0.066 10.967) 10.967 10.204 ( 0.159 -0.084 -8.197) 8.199 =================== 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 3/17640 10.0 57.941 57.941 69.494 -0.000 -0.000 0.000 3/17640 20.0 16.952 16.952 18.462 -0.000 -0.000 0.000 3/17640 30.0 9.521 9.521 10.898 -0.000 -0.000 0.000 3/17640 40.0 6.605 6.605 7.831 -0.000 -0.000 0.000 3/17640 50.0 5.053 5.053 6.114 -0.000 -0.000 0.000 3/17640 60.0 4.096 4.096 5.018 -0.000 -0.000 0.000 3/17640 70.0 3.450 3.450 4.262 -0.000 -0.000 0.000 3/17640 80.0 2.983 2.983 3.710 -0.000 -0.000 0.000 3/17640 90.0 2.631 2.631 3.289 -0.000 -0.000 0.000 3/17640 100.0 2.356 2.356 2.959 -0.000 -0.000 0.000 3/17640 110.0 2.134 2.134 2.692 -0.000 -0.000 0.000 3/17640 120.0 1.951 1.951 2.472 -0.000 -0.000 0.000 3/17640 130.0 1.797 1.797 2.287 -0.000 -0.000 0.000 3/17640 140.0 1.667 1.667 2.128 -0.000 -0.000 0.000 3/17640 150.0 1.555 1.555 1.991 -0.000 -0.000 0.000 3/17640 160.0 1.457 1.457 1.871 -0.000 -0.000 0.000 3/17640 170.0 1.370 1.370 1.765 -0.000 -0.000 0.000 3/17640 180.0 1.294 1.294 1.671 -0.000 -0.000 0.000 3/17640 190.0 1.226 1.226 1.586 -0.000 -0.000 0.000 3/17640 200.0 1.164 1.164 1.510 -0.000 -0.000 0.000 3/17640 210.0 1.109 1.109 1.441 -0.000 -0.000 0.000 3/17640 220.0 1.059 1.059 1.378 -0.000 -0.000 0.000 3/17640 230.0 1.013 1.013 1.320 -0.000 -0.000 0.000 3/17640 240.0 0.971 0.971 1.267 -0.000 -0.000 0.000 3/17640 250.0 0.932 0.932 1.218 -0.000 -0.000 0.000 3/17640 260.0 0.896 0.896 1.173 -0.000 -0.000 0.000 3/17640 270.0 0.863 0.863 1.131 -0.000 -0.000 0.000 3/17640 280.0 0.832 0.832 1.091 -0.000 -0.000 0.000 3/17640 290.0 0.804 0.804 1.055 -0.000 -0.000 0.000 3/17640 300.0 0.777 0.777 1.021 -0.000 -0.000 0.000 3/17640 310.0 0.752 0.752 0.989 -0.000 -0.000 0.000 3/17640 320.0 0.729 0.729 0.959 -0.000 -0.000 0.000 3/17640 330.0 0.707 0.707 0.930 -0.000 -0.000 0.000 3/17640 340.0 0.686 0.686 0.904 -0.000 -0.000 0.000 3/17640 350.0 0.666 0.666 0.878 -0.000 -0.000 0.000 3/17640 360.0 0.648 0.648 0.855 -0.000 -0.000 0.000 3/17640 370.0 0.631 0.631 0.832 -0.000 -0.000 0.000 3/17640 380.0 0.614 0.614 0.811 -0.000 -0.000 0.000 3/17640 390.0 0.598 0.598 0.790 -0.000 -0.000 0.000 3/17640 400.0 0.583 0.583 0.771 -0.000 -0.000 0.000 3/17640 410.0 0.569 0.569 0.753 -0.000 -0.000 0.000 3/17640 420.0 0.556 0.556 0.735 -0.000 -0.000 0.000 3/17640 430.0 0.543 0.543 0.718 -0.000 -0.000 0.000 3/17640 440.0 0.531 0.531 0.702 -0.000 -0.000 0.000 3/17640 450.0 0.519 0.519 0.687 -0.000 -0.000 0.000 3/17640 460.0 0.508 0.508 0.672 -0.000 -0.000 0.000 3/17640 470.0 0.497 0.497 0.658 -0.000 -0.000 0.000 3/17640 480.0 0.487 0.487 0.645 -0.000 -0.000 0.000 3/17640 490.0 0.477 0.477 0.632 -0.000 -0.000 0.000 3/17640 500.0 0.467 0.467 0.619 -0.000 -0.000 0.000 3/17640 510.0 0.458 0.458 0.607 -0.000 -0.000 0.000 3/17640 520.0 0.449 0.449 0.596 -0.000 -0.000 0.000 3/17640 530.0 0.441 0.441 0.585 -0.000 -0.000 0.000 3/17640 540.0 0.433 0.433 0.574 -0.000 -0.000 0.000 3/17640 550.0 0.425 0.425 0.564 -0.000 -0.000 0.000 3/17640 560.0 0.417 0.417 0.554 -0.000 -0.000 0.000 3/17640 570.0 0.410 0.410 0.544 -0.000 -0.000 0.000 3/17640 580.0 0.403 0.403 0.535 -0.000 -0.000 0.000 3/17640 590.0 0.396 0.396 0.526 -0.000 -0.000 0.000 3/17640 600.0 0.390 0.390 0.517 -0.000 -0.000 0.000 3/17640 610.0 0.383 0.383 0.509 -0.000 -0.000 0.000 3/17640 620.0 0.377 0.377 0.501 -0.000 -0.000 0.000 3/17640 630.0 0.371 0.371 0.493 -0.000 -0.000 0.000 3/17640 640.0 0.365 0.365 0.485 -0.000 -0.000 0.000 3/17640 650.0 0.360 0.360 0.478 -0.000 -0.000 0.000 3/17640 660.0 0.354 0.354 0.471 -0.000 -0.000 0.000 3/17640 670.0 0.349 0.349 0.464 -0.000 -0.000 0.000 3/17640 680.0 0.344 0.344 0.457 -0.000 -0.000 0.000 3/17640 690.0 0.339 0.339 0.451 -0.000 -0.000 0.000 3/17640 700.0 0.334 0.334 0.444 -0.000 -0.000 0.000 3/17640 710.0 0.329 0.329 0.438 -0.000 -0.000 0.000 3/17640 720.0 0.325 0.325 0.432 -0.000 -0.000 0.000 3/17640 730.0 0.320 0.320 0.426 -0.000 -0.000 0.000 3/17640 740.0 0.316 0.316 0.420 -0.000 -0.000 0.000 3/17640 750.0 0.312 0.312 0.415 -0.000 -0.000 0.000 3/17640 760.0 0.308 0.308 0.409 -0.000 -0.000 0.000 3/17640 770.0 0.304 0.304 0.404 -0.000 -0.000 0.000 3/17640 780.0 0.300 0.300 0.399 -0.000 -0.000 0.000 3/17640 790.0 0.296 0.296 0.394 -0.000 -0.000 0.000 3/17640 800.0 0.292 0.292 0.389 -0.000 -0.000 0.000 3/17640 810.0 0.289 0.289 0.384 -0.000 -0.000 0.000 3/17640 820.0 0.285 0.285 0.380 -0.000 -0.000 0.000 3/17640 830.0 0.282 0.282 0.375 -0.000 -0.000 0.000 3/17640 840.0 0.279 0.279 0.371 -0.000 -0.000 0.000 3/17640 850.0 0.275 0.275 0.366 -0.000 -0.000 0.000 3/17640 860.0 0.272 0.272 0.362 -0.000 -0.000 0.000 3/17640 870.0 0.269 0.269 0.358 -0.000 -0.000 0.000 3/17640 880.0 0.266 0.266 0.354 -0.000 -0.000 0.000 3/17640 890.0 0.263 0.263 0.350 -0.000 -0.000 0.000 3/17640 900.0 0.260 0.260 0.346 -0.000 -0.000 0.000 3/17640 910.0 0.257 0.257 0.342 -0.000 -0.000 0.000 3/17640 920.0 0.254 0.254 0.339 -0.000 -0.000 0.000 3/17640 930.0 0.252 0.252 0.335 -0.000 -0.000 0.000 3/17640 940.0 0.249 0.249 0.332 -0.000 -0.000 0.000 3/17640 950.0 0.246 0.246 0.328 -0.000 -0.000 0.000 3/17640 960.0 0.244 0.244 0.325 -0.000 -0.000 0.000 3/17640 970.0 0.241 0.241 0.321 -0.000 -0.000 0.000 3/17640 980.0 0.239 0.239 0.318 -0.000 -0.000 0.000 3/17640 990.0 0.236 0.236 0.315 -0.000 -0.000 0.000 3/17640 1000.0 0.234 0.234 0.312 -0.000 -0.000 0.000 3/17640 Thermal conductivity related properties were written into "kappa-m14145.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:35:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|