----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:16:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.110267540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.110267540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.348264280000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 *3 Br 0.50000000000000 0.00000000000000 0.63608535754307 79.904 4 Br 0.00000000000000 0.50000000000000 0.36391464245694 79.904 *5 La 0.00000000000000 0.50000000000000 0.83795612402321 138.905 6 La 0.50000000000000 0.00000000000000 0.16204387597679 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.110267540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.110267540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.348264280000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 2 *3 Br 0.50000000000000 0.00000000000000 0.63608535754307 79.904 > 3 4 Br 0.00000000000000 0.50000000000000 0.36391464245694 79.904 > 4 *5 La 0.00000000000000 0.50000000000000 0.83795612402321 138.905 > 5 6 La 0.50000000000000 0.00000000000000 0.16204387597679 138.905 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.330802620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.330802620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.696528560000001 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 2 20 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 2 21 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 2 22 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 2 23 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 2 24 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 2 25 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 2 26 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 2 27 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 2 28 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 2 29 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 2 30 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 2 31 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 2 32 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 2 33 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 2 34 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 2 35 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 2 36 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 2 *37 Br 0.16666666666667 0.00000000000000 0.31804267877153 79.904 > 3 38 Br 0.50000000000000 0.00000000000000 0.31804267877153 79.904 > 3 39 Br 0.83333333333333 0.00000000000000 0.31804267877153 79.904 > 3 40 Br 0.16666666666667 0.33333333333333 0.31804267877153 79.904 > 3 41 Br 0.50000000000000 0.33333333333333 0.31804267877153 79.904 > 3 42 Br 0.83333333333333 0.33333333333333 0.31804267877153 79.904 > 3 43 Br 0.16666666666667 0.66666666666667 0.31804267877153 79.904 > 3 44 Br 0.50000000000000 0.66666666666667 0.31804267877153 79.904 > 3 45 Br 0.83333333333333 0.66666666666667 0.31804267877153 79.904 > 3 46 Br 0.16666666666667 0.00000000000000 0.81804267877153 79.904 > 3 47 Br 0.50000000000000 0.00000000000000 0.81804267877153 79.904 > 3 48 Br 0.83333333333333 0.00000000000000 0.81804267877153 79.904 > 3 49 Br 0.16666666666667 0.33333333333333 0.81804267877153 79.904 > 3 50 Br 0.50000000000000 0.33333333333333 0.81804267877153 79.904 > 3 51 Br 0.83333333333333 0.33333333333333 0.81804267877153 79.904 > 3 52 Br 0.16666666666667 0.66666666666667 0.81804267877153 79.904 > 3 53 Br 0.50000000000000 0.66666666666667 0.81804267877153 79.904 > 3 54 Br 0.83333333333333 0.66666666666667 0.81804267877153 79.904 > 3 55 Br 0.00000000000000 0.16666666666667 0.18195732122847 79.904 > 4 56 Br 0.33333333333333 0.16666666666667 0.18195732122847 79.904 > 4 57 Br 0.66666666666667 0.16666666666667 0.18195732122847 79.904 > 4 58 Br 0.00000000000000 0.50000000000000 0.18195732122847 79.904 > 4 59 Br 0.33333333333333 0.50000000000000 0.18195732122847 79.904 > 4 60 Br 0.66666666666667 0.50000000000000 0.18195732122847 79.904 > 4 61 Br 0.00000000000000 0.83333333333333 0.18195732122847 79.904 > 4 62 Br 0.33333333333333 0.83333333333333 0.18195732122847 79.904 > 4 63 Br 0.66666666666667 0.83333333333333 0.18195732122847 79.904 > 4 64 Br 0.00000000000000 0.16666666666667 0.68195732122847 79.904 > 4 65 Br 0.33333333333333 0.16666666666667 0.68195732122847 79.904 > 4 66 Br 0.66666666666667 0.16666666666667 0.68195732122847 79.904 > 4 67 Br 0.00000000000000 0.50000000000000 0.68195732122847 79.904 > 4 68 Br 0.33333333333333 0.50000000000000 0.68195732122847 79.904 > 4 69 Br 0.66666666666667 0.50000000000000 0.68195732122847 79.904 > 4 70 Br 0.00000000000000 0.83333333333333 0.68195732122847 79.904 > 4 71 Br 0.33333333333333 0.83333333333333 0.68195732122847 79.904 > 4 72 Br 0.66666666666667 0.83333333333333 0.68195732122847 79.904 > 4 *73 La 0.00000000000000 0.16666666666667 0.41897806201161 138.905 > 5 74 La 0.33333333333333 0.16666666666667 0.41897806201161 138.905 > 5 75 La 0.66666666666667 0.16666666666667 0.41897806201161 138.905 > 5 76 La 0.00000000000000 0.50000000000000 0.41897806201161 138.905 > 5 77 La 0.33333333333333 0.50000000000000 0.41897806201161 138.905 > 5 78 La 0.66666666666667 0.50000000000000 0.41897806201161 138.905 > 5 79 La 0.00000000000000 0.83333333333333 0.41897806201161 138.905 > 5 80 La 0.33333333333333 0.83333333333333 0.41897806201161 138.905 > 5 81 La 0.66666666666667 0.83333333333333 0.41897806201161 138.905 > 5 82 La 0.00000000000000 0.16666666666667 0.91897806201161 138.905 > 5 83 La 0.33333333333333 0.16666666666667 0.91897806201161 138.905 > 5 84 La 0.66666666666667 0.16666666666667 0.91897806201161 138.905 > 5 85 La 0.00000000000000 0.50000000000000 0.91897806201161 138.905 > 5 86 La 0.33333333333333 0.50000000000000 0.91897806201161 138.905 > 5 87 La 0.66666666666667 0.50000000000000 0.91897806201161 138.905 > 5 88 La 0.00000000000000 0.83333333333333 0.91897806201161 138.905 > 5 89 La 0.33333333333333 0.83333333333333 0.91897806201161 138.905 > 5 90 La 0.66666666666667 0.83333333333333 0.91897806201161 138.905 > 5 91 La 0.16666666666667 0.00000000000000 0.08102193798839 138.905 > 6 92 La 0.50000000000000 0.00000000000000 0.08102193798839 138.905 > 6 93 La 0.83333333333333 0.00000000000000 0.08102193798839 138.905 > 6 94 La 0.16666666666667 0.33333333333333 0.08102193798839 138.905 > 6 95 La 0.50000000000000 0.33333333333333 0.08102193798839 138.905 > 6 96 La 0.83333333333333 0.33333333333333 0.08102193798839 138.905 > 6 97 La 0.16666666666667 0.66666666666667 0.08102193798839 138.905 > 6 98 La 0.50000000000000 0.66666666666667 0.08102193798839 138.905 > 6 99 La 0.83333333333333 0.66666666666667 0.08102193798839 138.905 > 6 100 La 0.16666666666667 0.00000000000000 0.58102193798839 138.905 > 6 101 La 0.50000000000000 0.00000000000000 0.58102193798839 138.905 > 6 102 La 0.83333333333333 0.00000000000000 0.58102193798839 138.905 > 6 103 La 0.16666666666667 0.33333333333333 0.58102193798839 138.905 > 6 104 La 0.50000000000000 0.33333333333333 0.58102193798839 138.905 > 6 105 La 0.83333333333333 0.33333333333333 0.58102193798839 138.905 > 6 106 La 0.16666666666667 0.66666666666667 0.58102193798839 138.905 > 6 107 La 0.50000000000000 0.66666666666667 0.58102193798839 138.905 > 6 108 La 0.83333333333333 0.66666666666667 0.58102193798839 138.905 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9751346 0.0000000 0.0000000 0.0000000 4.9751346 0.0000000 0.0000000 0.0000000 4.7393952 -------------------------- Born effective charges -------------------------- 1 O -3.0594172 0.0000000 0.0000000 0.0000000 -3.0594172 0.0000000 0.0000000 0.0000000 -2.4383883 2 O -3.0594172 0.0000000 0.0000000 0.0000000 -3.0594172 0.0000000 0.0000000 0.0000000 -2.4383883 3 Br -1.3972356 0.0000000 0.0000000 0.0000000 -1.3972356 0.0000000 0.0000000 0.0000000 -1.3442066 4 Br -1.3972356 0.0000000 0.0000000 0.0000000 -1.3972356 0.0000000 0.0000000 0.0000000 -1.3442066 5 La 4.4566528 0.0000000 0.0000000 0.0000000 4.4566528 0.0000000 0.0000000 0.0000000 3.7825949 6 La 4.4566528 0.0000000 0.0000000 0.0000000 4.4566528 0.0000000 0.0000000 0.0000000 3.7825949 ---------------------------------------------------------------------------- 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: 256 Number of blocks in projector: 256 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.154 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.160 --------------------------------- 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: 256 Number of blocks in projector: 256 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), 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 2026-01-08 05:16:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:16:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.110267540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.110267540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.348264280000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 3 Br 0.50000000000000 0.00000000000000 0.63608535754307 79.904 4 Br 0.00000000000000 0.50000000000000 0.36391464245694 79.904 5 La 0.00000000000000 0.50000000000000 0.83795612402321 138.905 6 La 0.50000000000000 0.00000000000000 0.16204387597679 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.330802620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.330802620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.696528560000001 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 19 20 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 19 21 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 19 22 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 19 23 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 19 24 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 19 25 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 19 26 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 19 27 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 19 28 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 19 29 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 19 30 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 19 31 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 19 32 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 19 33 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 19 34 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 19 35 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 19 36 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 19 37 Br 0.16666666666667 0.00000000000000 0.31804267877153 79.904 > 37 38 Br 0.50000000000000 0.00000000000000 0.31804267877153 79.904 > 37 39 Br 0.83333333333333 0.00000000000000 0.31804267877153 79.904 > 37 40 Br 0.16666666666667 0.33333333333333 0.31804267877153 79.904 > 37 41 Br 0.50000000000000 0.33333333333333 0.31804267877153 79.904 > 37 42 Br 0.83333333333333 0.33333333333333 0.31804267877153 79.904 > 37 43 Br 0.16666666666667 0.66666666666667 0.31804267877153 79.904 > 37 44 Br 0.50000000000000 0.66666666666667 0.31804267877153 79.904 > 37 45 Br 0.83333333333333 0.66666666666667 0.31804267877153 79.904 > 37 46 Br 0.16666666666667 0.00000000000000 0.81804267877153 79.904 > 37 47 Br 0.50000000000000 0.00000000000000 0.81804267877153 79.904 > 37 48 Br 0.83333333333333 0.00000000000000 0.81804267877153 79.904 > 37 49 Br 0.16666666666667 0.33333333333333 0.81804267877153 79.904 > 37 50 Br 0.50000000000000 0.33333333333333 0.81804267877153 79.904 > 37 51 Br 0.83333333333333 0.33333333333333 0.81804267877153 79.904 > 37 52 Br 0.16666666666667 0.66666666666667 0.81804267877153 79.904 > 37 53 Br 0.50000000000000 0.66666666666667 0.81804267877153 79.904 > 37 54 Br 0.83333333333333 0.66666666666667 0.81804267877153 79.904 > 37 55 Br 0.00000000000000 0.16666666666667 0.18195732122847 79.904 > 55 56 Br 0.33333333333333 0.16666666666667 0.18195732122847 79.904 > 55 57 Br 0.66666666666667 0.16666666666667 0.18195732122847 79.904 > 55 58 Br 0.00000000000000 0.50000000000000 0.18195732122847 79.904 > 55 59 Br 0.33333333333333 0.50000000000000 0.18195732122847 79.904 > 55 60 Br 0.66666666666667 0.50000000000000 0.18195732122847 79.904 > 55 61 Br 0.00000000000000 0.83333333333333 0.18195732122847 79.904 > 55 62 Br 0.33333333333333 0.83333333333333 0.18195732122847 79.904 > 55 63 Br 0.66666666666667 0.83333333333333 0.18195732122847 79.904 > 55 64 Br 0.00000000000000 0.16666666666667 0.68195732122847 79.904 > 55 65 Br 0.33333333333333 0.16666666666667 0.68195732122847 79.904 > 55 66 Br 0.66666666666667 0.16666666666667 0.68195732122847 79.904 > 55 67 Br 0.00000000000000 0.50000000000000 0.68195732122847 79.904 > 55 68 Br 0.33333333333333 0.50000000000000 0.68195732122847 79.904 > 55 69 Br 0.66666666666667 0.50000000000000 0.68195732122847 79.904 > 55 70 Br 0.00000000000000 0.83333333333333 0.68195732122847 79.904 > 55 71 Br 0.33333333333333 0.83333333333333 0.68195732122847 79.904 > 55 72 Br 0.66666666666667 0.83333333333333 0.68195732122847 79.904 > 55 73 La 0.00000000000000 0.16666666666667 0.41897806201161 138.905 > 73 74 La 0.33333333333333 0.16666666666667 0.41897806201161 138.905 > 73 75 La 0.66666666666667 0.16666666666667 0.41897806201161 138.905 > 73 76 La 0.00000000000000 0.50000000000000 0.41897806201161 138.905 > 73 77 La 0.33333333333333 0.50000000000000 0.41897806201161 138.905 > 73 78 La 0.66666666666667 0.50000000000000 0.41897806201161 138.905 > 73 79 La 0.00000000000000 0.83333333333333 0.41897806201161 138.905 > 73 80 La 0.33333333333333 0.83333333333333 0.41897806201161 138.905 > 73 81 La 0.66666666666667 0.83333333333333 0.41897806201161 138.905 > 73 82 La 0.00000000000000 0.16666666666667 0.91897806201161 138.905 > 73 83 La 0.33333333333333 0.16666666666667 0.91897806201161 138.905 > 73 84 La 0.66666666666667 0.16666666666667 0.91897806201161 138.905 > 73 85 La 0.00000000000000 0.50000000000000 0.91897806201161 138.905 > 73 86 La 0.33333333333333 0.50000000000000 0.91897806201161 138.905 > 73 87 La 0.66666666666667 0.50000000000000 0.91897806201161 138.905 > 73 88 La 0.00000000000000 0.83333333333333 0.91897806201161 138.905 > 73 89 La 0.33333333333333 0.83333333333333 0.91897806201161 138.905 > 73 90 La 0.66666666666667 0.83333333333333 0.91897806201161 138.905 > 73 91 La 0.16666666666667 0.00000000000000 0.08102193798839 138.905 > 91 92 La 0.50000000000000 0.00000000000000 0.08102193798839 138.905 > 91 93 La 0.83333333333333 0.00000000000000 0.08102193798839 138.905 > 91 94 La 0.16666666666667 0.33333333333333 0.08102193798839 138.905 > 91 95 La 0.50000000000000 0.33333333333333 0.08102193798839 138.905 > 91 96 La 0.83333333333333 0.33333333333333 0.08102193798839 138.905 > 91 97 La 0.16666666666667 0.66666666666667 0.08102193798839 138.905 > 91 98 La 0.50000000000000 0.66666666666667 0.08102193798839 138.905 > 91 99 La 0.83333333333333 0.66666666666667 0.08102193798839 138.905 > 91 100 La 0.16666666666667 0.00000000000000 0.58102193798839 138.905 > 91 101 La 0.50000000000000 0.00000000000000 0.58102193798839 138.905 > 91 102 La 0.83333333333333 0.00000000000000 0.58102193798839 138.905 > 91 103 La 0.16666666666667 0.33333333333333 0.58102193798839 138.905 > 91 104 La 0.50000000000000 0.33333333333333 0.58102193798839 138.905 > 91 105 La 0.83333333333333 0.33333333333333 0.58102193798839 138.905 > 91 106 La 0.16666666666667 0.66666666666667 0.58102193798839 138.905 > 91 107 La 0.50000000000000 0.66666666666667 0.58102193798839 138.905 > 91 108 La 0.83333333333333 0.66666666666667 0.58102193798839 138.905 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9751346 0.0000000 0.0000000 0.0000000 4.9751346 0.0000000 0.0000000 0.0000000 4.7393952 -------------------------- Born effective charges -------------------------- 1 O -3.0594172 0.0000000 0.0000000 0.0000000 -3.0594172 0.0000000 0.0000000 0.0000000 -2.4383883 2 O -3.0594172 0.0000000 0.0000000 0.0000000 -3.0594172 0.0000000 0.0000000 0.0000000 -2.4383883 3 Br -1.3972356 0.0000000 0.0000000 0.0000000 -1.3972356 0.0000000 0.0000000 0.0000000 -1.3442066 4 Br -1.3972356 0.0000000 0.0000000 0.0000000 -1.3972356 0.0000000 0.0000000 0.0000000 -1.3442066 5 La 4.4566528 0.0000000 0.0000000 0.0000000 4.4566528 0.0000000 0.0000000 0.0000000 3.7825949 6 La 4.4566528 0.0000000 0.0000000 0.0000000 4.4566528 0.0000000 0.0000000 0.0000000 3.7825949 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:16:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:16:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.110267540000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.110267540000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.348264280000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 3 Br 0.50000000000000 0.00000000000000 0.63608535754307 79.904 4 Br 0.00000000000000 0.50000000000000 0.36391464245694 79.904 5 La 0.00000000000000 0.50000000000000 0.83795612402321 138.905 6 La 0.50000000000000 0.00000000000000 0.16204387597679 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.330802620000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.330802620000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.696528560000001 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 19 20 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 19 21 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 19 22 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 19 23 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 19 24 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 19 25 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 19 26 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 19 27 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 19 28 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 19 29 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 19 30 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 19 31 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 19 32 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 19 33 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 19 34 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 19 35 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 19 36 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 19 37 Br 0.16666666666667 0.00000000000000 0.31804267877153 79.904 > 37 38 Br 0.50000000000000 0.00000000000000 0.31804267877153 79.904 > 37 39 Br 0.83333333333333 0.00000000000000 0.31804267877153 79.904 > 37 40 Br 0.16666666666667 0.33333333333333 0.31804267877153 79.904 > 37 41 Br 0.50000000000000 0.33333333333333 0.31804267877153 79.904 > 37 42 Br 0.83333333333333 0.33333333333333 0.31804267877153 79.904 > 37 43 Br 0.16666666666667 0.66666666666667 0.31804267877153 79.904 > 37 44 Br 0.50000000000000 0.66666666666667 0.31804267877153 79.904 > 37 45 Br 0.83333333333333 0.66666666666667 0.31804267877153 79.904 > 37 46 Br 0.16666666666667 0.00000000000000 0.81804267877153 79.904 > 37 47 Br 0.50000000000000 0.00000000000000 0.81804267877153 79.904 > 37 48 Br 0.83333333333333 0.00000000000000 0.81804267877153 79.904 > 37 49 Br 0.16666666666667 0.33333333333333 0.81804267877153 79.904 > 37 50 Br 0.50000000000000 0.33333333333333 0.81804267877153 79.904 > 37 51 Br 0.83333333333333 0.33333333333333 0.81804267877153 79.904 > 37 52 Br 0.16666666666667 0.66666666666667 0.81804267877153 79.904 > 37 53 Br 0.50000000000000 0.66666666666667 0.81804267877153 79.904 > 37 54 Br 0.83333333333333 0.66666666666667 0.81804267877153 79.904 > 37 55 Br 0.00000000000000 0.16666666666667 0.18195732122847 79.904 > 55 56 Br 0.33333333333333 0.16666666666667 0.18195732122847 79.904 > 55 57 Br 0.66666666666667 0.16666666666667 0.18195732122847 79.904 > 55 58 Br 0.00000000000000 0.50000000000000 0.18195732122847 79.904 > 55 59 Br 0.33333333333333 0.50000000000000 0.18195732122847 79.904 > 55 60 Br 0.66666666666667 0.50000000000000 0.18195732122847 79.904 > 55 61 Br 0.00000000000000 0.83333333333333 0.18195732122847 79.904 > 55 62 Br 0.33333333333333 0.83333333333333 0.18195732122847 79.904 > 55 63 Br 0.66666666666667 0.83333333333333 0.18195732122847 79.904 > 55 64 Br 0.00000000000000 0.16666666666667 0.68195732122847 79.904 > 55 65 Br 0.33333333333333 0.16666666666667 0.68195732122847 79.904 > 55 66 Br 0.66666666666667 0.16666666666667 0.68195732122847 79.904 > 55 67 Br 0.00000000000000 0.50000000000000 0.68195732122847 79.904 > 55 68 Br 0.33333333333333 0.50000000000000 0.68195732122847 79.904 > 55 69 Br 0.66666666666667 0.50000000000000 0.68195732122847 79.904 > 55 70 Br 0.00000000000000 0.83333333333333 0.68195732122847 79.904 > 55 71 Br 0.33333333333333 0.83333333333333 0.68195732122847 79.904 > 55 72 Br 0.66666666666667 0.83333333333333 0.68195732122847 79.904 > 55 73 La 0.00000000000000 0.16666666666667 0.41897806201161 138.905 > 73 74 La 0.33333333333333 0.16666666666667 0.41897806201161 138.905 > 73 75 La 0.66666666666667 0.16666666666667 0.41897806201161 138.905 > 73 76 La 0.00000000000000 0.50000000000000 0.41897806201161 138.905 > 73 77 La 0.33333333333333 0.50000000000000 0.41897806201161 138.905 > 73 78 La 0.66666666666667 0.50000000000000 0.41897806201161 138.905 > 73 79 La 0.00000000000000 0.83333333333333 0.41897806201161 138.905 > 73 80 La 0.33333333333333 0.83333333333333 0.41897806201161 138.905 > 73 81 La 0.66666666666667 0.83333333333333 0.41897806201161 138.905 > 73 82 La 0.00000000000000 0.16666666666667 0.91897806201161 138.905 > 73 83 La 0.33333333333333 0.16666666666667 0.91897806201161 138.905 > 73 84 La 0.66666666666667 0.16666666666667 0.91897806201161 138.905 > 73 85 La 0.00000000000000 0.50000000000000 0.91897806201161 138.905 > 73 86 La 0.33333333333333 0.50000000000000 0.91897806201161 138.905 > 73 87 La 0.66666666666667 0.50000000000000 0.91897806201161 138.905 > 73 88 La 0.00000000000000 0.83333333333333 0.91897806201161 138.905 > 73 89 La 0.33333333333333 0.83333333333333 0.91897806201161 138.905 > 73 90 La 0.66666666666667 0.83333333333333 0.91897806201161 138.905 > 73 91 La 0.16666666666667 0.00000000000000 0.08102193798839 138.905 > 91 92 La 0.50000000000000 0.00000000000000 0.08102193798839 138.905 > 91 93 La 0.83333333333333 0.00000000000000 0.08102193798839 138.905 > 91 94 La 0.16666666666667 0.33333333333333 0.08102193798839 138.905 > 91 95 La 0.50000000000000 0.33333333333333 0.08102193798839 138.905 > 91 96 La 0.83333333333333 0.33333333333333 0.08102193798839 138.905 > 91 97 La 0.16666666666667 0.66666666666667 0.08102193798839 138.905 > 91 98 La 0.50000000000000 0.66666666666667 0.08102193798839 138.905 > 91 99 La 0.83333333333333 0.66666666666667 0.08102193798839 138.905 > 91 100 La 0.16666666666667 0.00000000000000 0.58102193798839 138.905 > 91 101 La 0.50000000000000 0.00000000000000 0.58102193798839 138.905 > 91 102 La 0.83333333333333 0.00000000000000 0.58102193798839 138.905 > 91 103 La 0.16666666666667 0.33333333333333 0.58102193798839 138.905 > 91 104 La 0.50000000000000 0.33333333333333 0.58102193798839 138.905 > 91 105 La 0.83333333333333 0.33333333333333 0.58102193798839 138.905 > 91 106 La 0.16666666666667 0.66666666666667 0.58102193798839 138.905 > 91 107 La 0.50000000000000 0.66666666666667 0.58102193798839 138.905 > 91 108 La 0.83333333333333 0.66666666666667 0.58102193798839 138.905 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.9751346 0.0000000 0.0000000 0.0000000 4.9751346 0.0000000 0.0000000 0.0000000 4.7393952 -------------------------- Born effective charges -------------------------- 1 O -3.0594172 0.0000000 0.0000000 0.0000000 -3.0594172 0.0000000 0.0000000 0.0000000 -2.4383883 2 O -3.0594172 0.0000000 0.0000000 0.0000000 -3.0594172 0.0000000 0.0000000 0.0000000 -2.4383883 3 Br -1.3972356 0.0000000 0.0000000 0.0000000 -1.3972356 0.0000000 0.0000000 0.0000000 -1.3442066 4 Br -1.3972356 0.0000000 0.0000000 0.0000000 -1.3972356 0.0000000 0.0000000 0.0000000 -1.3442066 5 La 4.4566528 0.0000000 0.0000000 0.0000000 4.4566528 0.0000000 0.0000000 0.0000000 3.7825949 6 La 4.4566528 0.0000000 0.0000000 0.0000000 4.4566528 0.0000000 0.0000000 0.0000000 3.7825949 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) 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 ... [ 12 12 7 ] 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: 0.83, Number of G-points: 297, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 112 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 2.785 ( 0.000 -0.000 -0.000) 0.000 2.785 ( -0.000 0.000 0.000) 0.000 3.019 ( 0.000 0.000 0.000) 0.000 3.175 ( 0.000 0.000 0.000) 0.000 3.175 ( 0.000 0.000 0.000) 0.000 3.627 ( 0.000 -0.000 0.000) 0.000 3.900 ( 0.000 0.000 -0.000) 0.000 3.900 ( 0.000 0.000 -0.000) 0.000 5.632 ( 0.000 0.000 0.000) 0.000 8.878 ( 0.000 0.000 0.000) 0.000 8.878 ( 0.000 0.000 0.000) 0.000 9.505 ( 0.000 0.000 0.000) 0.000 12.332 ( 0.000 0.000 -0.000) 0.000 12.332 ( -0.000 0.000 0.000) 0.000 13.326 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 23.692 0.000 0.000) 23.692 0.611 ( 29.617 0.000 0.000) 29.617 0.922 ( 44.003 0.000 0.000) 44.003 2.804 ( 1.881 0.000 0.000) 1.881 2.884 ( -7.665 0.000 0.000) 7.665 3.173 ( -0.232 0.000 0.000) 0.232 3.193 ( -10.723 0.000 0.000) 10.723 3.362 ( 11.528 0.000 0.000) 11.528 3.784 ( 11.251 0.000 0.000) 11.251 3.875 ( -2.420 0.000 0.000) 2.420 3.983 ( 8.882 0.000 0.000) 8.882 5.566 ( -6.267 0.000 0.000) 6.267 8.941 ( 6.211 0.000 0.000) 6.211 9.494 ( -0.945 0.000 0.000) 0.945 12.190 ( -13.294 0.000 0.000) 13.294 12.280 ( -5.109 0.000 0.000) 5.109 13.388 ( 5.474 0.000 0.000) 5.474 13.546 ( 1.188 0.000 0.000) 1.188 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 25.276 0.000 0.000) 25.276 1.192 ( 27.492 0.000 0.000) 27.492 1.752 ( 37.018 0.000 0.000) 37.018 2.746 ( -5.960 0.000 0.000) 5.960 2.858 ( 3.310 0.000 0.000) 3.310 2.978 ( -9.855 0.000 0.000) 9.855 3.165 ( -0.554 0.000 0.000) 0.554 3.545 ( 6.074 0.000 0.000) 6.074 3.802 ( -4.770 0.000 0.000) 4.770 4.013 ( 10.574 0.000 0.000) 10.574 4.278 ( 19.563 0.000 0.000) 19.563 5.402 ( -8.902 0.000 0.000) 8.902 9.127 ( 12.012 0.000 0.000) 12.012 9.473 ( -0.848 0.000 0.000) 0.848 11.829 ( -21.423 0.000 0.000) 21.423 12.126 ( -10.010 0.000 0.000) 10.010 13.516 ( 6.507 0.000 0.000) 6.507 13.574 ( 1.331 0.000 0.000) 1.331 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 25.737 0.000 0.000) 25.737 1.719 ( 24.447 0.000 0.000) 24.447 2.376 ( 22.378 0.000 0.000) 22.378 2.643 ( -4.078 0.000 0.000) 4.078 2.824 ( -3.467 0.000 0.000) 3.467 2.934 ( 4.053 0.000 0.000) 4.053 3.149 ( -1.119 0.000 0.000) 1.119 3.623 ( 2.094 0.000 0.000) 2.094 3.683 ( -6.947 0.000 0.000) 6.947 4.164 ( 2.567 0.000 0.000) 2.567 4.718 ( 22.386 0.000 0.000) 22.386 5.265 ( -2.780 0.000 0.000) 2.780 9.422 ( 16.930 0.000 0.000) 16.930 9.472 ( 1.105 0.000 0.000) 1.105 11.351 ( -25.043 0.000 0.000) 25.043 11.877 ( -14.478 0.000 0.000) 14.478 13.595 ( 0.751 0.000 0.000) 0.751 13.632 ( 4.597 0.000 0.000) 4.597 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 22.779 0.000 0.000) 22.779 2.180 ( 20.934 0.000 0.000) 20.934 2.536 ( -2.519 0.000 0.000) 2.519 2.596 ( 0.288 0.000 0.000) 0.288 2.960 ( 12.874 0.000 0.000) 12.874 3.018 ( 4.211 0.000 0.000) 4.211 3.116 ( -2.335 0.000 0.000) 2.335 3.524 ( -8.632 0.000 0.000) 8.632 3.641 ( -0.159 0.000 0.000) 0.159 4.074 ( -10.868 0.000 0.000) 10.868 5.140 ( 18.426 0.000 0.000) 18.426 5.326 ( 7.689 0.000 0.000) 7.689 9.533 ( 5.186 0.000 0.000) 5.186 9.804 ( 20.490 0.000 0.000) 20.490 10.840 ( -24.846 0.000 0.000) 24.846 11.544 ( -18.251 0.000 0.000) 18.251 13.607 ( 0.598 0.000 0.000) 0.598 13.694 ( 1.459 0.000 0.000) 1.459 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( 8.096 0.000 0.000) 8.096 2.463 ( -3.476 0.000 0.000) 3.476 2.566 ( 17.061 0.000 0.000) 17.061 2.735 ( 14.796 0.000 0.000) 14.796 3.041 ( -5.618 0.000 0.000) 5.618 3.104 ( 4.298 0.000 0.000) 4.298 3.156 ( 4.680 0.000 0.000) 4.680 3.345 ( -8.509 0.000 0.000) 8.509 3.623 ( -1.413 0.000 0.000) 1.413 3.796 ( -14.222 0.000 0.000) 14.222 5.440 ( 10.612 0.000 0.000) 10.612 5.493 ( 6.967 0.000 0.000) 6.967 9.693 ( 10.797 0.000 0.000) 10.797 10.242 ( 22.371 0.000 0.000) 22.371 10.364 ( -21.700 0.000 0.000) 21.700 11.143 ( -21.032 0.000 0.000) 21.032 13.626 ( 1.321 0.000 0.000) 1.321 13.695 ( -1.136 0.000 0.000) 1.136 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( -2.650 0.000 0.000) 2.650 2.403 ( 2.650 0.000 0.000) 2.650 2.864 ( -11.989 0.000 0.000) 11.989 2.864 ( 11.989 0.000 0.000) 11.989 3.069 ( -13.648 0.000 0.000) 13.648 3.069 ( 13.648 0.000 0.000) 13.648 3.200 ( -5.618 0.000 0.000) 5.618 3.200 ( 5.618 0.000 0.000) 5.618 3.614 ( -2.384 0.000 0.000) 2.384 3.614 ( 2.384 0.000 0.000) 2.384 5.559 ( -1.102 0.000 0.000) 1.102 5.559 ( 1.102 0.000 0.000) 1.102 9.972 ( -16.683 0.000 0.000) 16.683 9.972 ( 16.683 0.000 0.000) 16.683 10.700 ( -22.500 0.000 0.000) 22.500 10.700 ( 22.500 0.000 0.000) 22.500 13.660 ( -1.969 0.000 0.000) 1.969 13.660 ( 1.969 0.000 0.000) 1.969 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 16.683 16.683 0.000) 23.593 0.727 ( 17.539 17.539 0.000) 24.803 1.351 ( 30.723 30.723 0.000) 43.448 2.785 ( 0.153 0.153 0.000) 0.216 2.796 ( -5.986 -5.986 0.000) 8.465 3.151 ( -5.673 -5.673 0.000) 8.023 3.273 ( 4.107 4.107 0.000) 5.808 3.395 ( 4.994 4.994 0.000) 7.063 3.898 ( 0.556 0.556 0.000) 0.787 3.902 ( 9.332 9.332 0.000) 13.198 4.023 ( 6.342 6.342 0.000) 8.969 5.509 ( -5.342 -5.342 0.000) 7.554 8.794 ( -3.495 -3.495 0.000) 4.942 9.495 ( -0.802 -0.802 0.000) 1.134 12.115 ( -10.437 -10.437 0.000) 14.761 12.146 ( -9.197 -9.197 0.000) 13.006 13.463 ( 6.529 6.529 0.000) 9.233 13.678 ( 6.873 6.873 0.000) 9.720 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 22.651 10.102 0.000) 24.801 1.198 ( 25.681 3.932 0.000) 25.980 1.986 ( 30.110 19.137 0.000) 35.677 2.684 ( -4.872 -4.602 0.000) 6.702 2.813 ( 1.800 -1.851 0.000) 2.582 3.007 ( -6.819 0.277 0.000) 6.824 3.283 ( -1.359 9.024 0.000) 9.126 3.516 ( 4.403 -2.587 0.000) 5.107 3.869 ( -2.812 6.135 0.000) 6.748 4.093 ( 8.421 6.666 0.000) 10.740 4.290 ( 18.850 1.828 0.000) 18.939 5.374 ( -7.026 -2.467 0.000) 7.446 8.874 ( 9.841 -17.160 0.000) 19.781 9.469 ( -1.416 -1.428 0.000) 2.011 11.757 ( -21.729 -7.131 0.000) 22.869 11.961 ( -11.247 -15.106 0.000) 18.833 13.616 ( 7.863 8.768 0.000) 11.778 13.775 ( 3.170 15.247 0.000) 15.573 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 24.286 6.546 0.000) 25.153 1.707 ( 23.882 0.107 0.000) 23.882 2.502 ( 17.814 10.721 0.000) 20.791 2.602 ( -3.119 -3.286 0.000) 4.530 2.813 ( 0.189 0.088 0.000) 0.209 2.959 ( 2.643 1.505 0.000) 3.042 3.241 ( -2.670 7.346 0.000) 7.817 3.554 ( -0.516 -3.476 0.000) 3.514 3.801 ( -3.567 8.382 0.000) 9.109 4.193 ( 0.070 2.273 0.000) 2.274 4.721 ( 22.121 0.617 0.000) 22.130 5.280 ( -0.687 1.818 0.000) 1.944 9.148 ( 16.546 -21.430 0.000) 27.075 9.455 ( 0.538 -2.890 0.000) 2.939 11.276 ( -25.029 -7.399 0.000) 26.099 11.685 ( -15.881 -17.504 0.000) 23.634 13.760 ( 6.035 11.295 0.000) 12.806 13.820 ( 1.489 18.873 0.000) 18.932 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( 21.083 3.664 0.000) 21.399 2.146 ( 18.710 -2.250 0.000) 18.844 2.575 ( 1.504 -1.604 0.000) 2.198 2.598 ( -1.882 4.925 0.000) 5.273 2.976 ( 9.339 1.692 0.000) 9.491 3.066 ( 8.337 4.458 0.000) 9.454 3.174 ( -4.065 4.585 0.000) 6.127 3.501 ( -4.482 -0.638 0.000) 4.527 3.733 ( -3.142 7.447 0.000) 8.083 4.073 ( -11.171 -0.193 0.000) 11.172 5.140 ( 18.386 0.239 0.000) 18.388 5.362 ( 7.581 3.642 0.000) 8.411 9.481 ( 8.619 -7.682 0.000) 11.545 9.551 ( 16.483 -19.180 0.000) 25.290 10.767 ( -24.559 -7.090 0.000) 25.562 11.323 ( -19.607 -19.979 0.000) 27.992 13.841 ( 0.758 20.314 0.000) 20.328 13.852 ( 2.979 13.968 0.000) 14.282 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( 6.471 -0.462 0.000) 6.487 2.388 ( 3.103 -4.380 0.000) 5.368 2.648 ( 9.460 5.093 0.000) 10.744 2.739 ( 14.829 0.790 0.000) 14.851 3.070 ( -6.196 2.471 0.000) 6.671 3.096 ( 3.843 0.553 0.000) 3.883 3.238 ( 5.986 6.485 0.000) 8.825 3.390 ( -5.816 4.170 0.000) 7.156 3.671 ( -2.923 4.632 0.000) 5.477 3.801 ( -13.517 0.572 0.000) 13.529 5.441 ( 10.818 0.344 0.000) 10.823 5.517 ( 6.137 2.412 0.000) 6.594 9.645 ( 10.412 -4.659 0.000) 11.407 9.975 ( 22.422 -23.657 0.000) 32.594 10.299 ( -21.290 -6.365 0.000) 22.221 10.898 ( -22.073 -22.102 0.000) 31.237 13.857 ( 0.855 20.308 0.000) 20.326 13.884 ( 0.325 16.676 0.000) 16.680 ======================= Grid point 19 (13/112) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( -1.820 -1.957 0.000) 2.673 2.380 ( 1.820 -1.957 0.000) 2.673 2.869 ( -9.131 0.420 0.000) 9.141 2.869 ( 9.131 0.420 0.000) 9.141 3.074 ( -8.814 1.472 0.000) 8.936 3.074 ( 8.814 1.472 0.000) 8.936 3.294 ( -2.677 7.644 0.000) 8.100 3.294 ( 2.677 7.644 0.000) 8.100 3.638 ( -1.318 2.224 0.000) 2.586 3.638 ( 1.318 2.224 0.000) 2.586 5.568 ( -1.653 1.041 0.000) 1.954 5.568 ( 1.653 1.041 0.000) 1.954 9.916 ( -16.268 -5.505 0.000) 17.174 9.916 ( 16.268 -5.505 0.000) 17.174 10.438 ( -23.027 -23.396 0.000) 32.827 10.438 ( 23.027 -23.396 0.000) 32.827 13.876 ( -0.883 18.983 0.000) 19.004 13.876 ( 0.883 18.983 0.000) 19.004 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 17.406 17.406 0.000) 24.616 1.403 ( 15.511 15.511 0.000) 21.936 2.408 ( 20.592 20.592 0.000) 29.122 2.596 ( -3.807 -3.807 0.000) 5.384 2.813 ( 1.424 1.424 0.000) 2.013 2.972 ( -2.635 -2.635 0.000) 3.727 3.442 ( 3.751 3.751 0.000) 5.305 3.450 ( -1.860 -1.860 0.000) 2.630 3.988 ( 3.210 3.210 0.000) 4.539 4.218 ( 4.176 4.176 0.000) 5.906 4.418 ( 12.661 12.661 0.000) 17.905 5.328 ( -1.195 -1.195 0.000) 1.691 8.652 ( -3.100 -3.100 0.000) 4.384 9.420 ( -2.825 -2.825 0.000) 3.995 11.526 ( -17.927 -17.927 0.000) 25.353 11.585 ( -18.321 -18.321 0.000) 25.910 13.824 ( 10.814 10.814 0.000) 15.294 14.053 ( 11.071 11.071 0.000) 15.657 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( 20.316 12.329 0.000) 23.765 1.769 ( 19.091 6.371 0.000) 20.126 2.538 ( -1.672 -2.594 0.000) 3.086 2.721 ( 4.812 8.668 0.000) 9.914 2.861 ( 6.611 4.308 0.000) 7.891 2.987 ( 6.126 2.696 0.000) 6.693 3.357 ( -5.047 2.036 0.000) 5.442 3.519 ( 1.826 0.909 0.000) 2.040 3.982 ( -2.812 8.048 0.000) 8.525 4.221 ( -4.190 -0.305 0.000) 4.201 4.774 ( 20.192 5.756 0.000) 20.996 5.354 ( 4.001 5.591 0.000) 6.875 8.735 ( 10.160 -16.300 0.000) 19.207 9.375 ( -1.202 -4.560 0.000) 4.716 11.056 ( -25.065 -14.144 0.000) 28.780 11.236 ( -18.648 -25.315 0.000) 31.442 14.030 ( 9.163 14.167 0.000) 16.872 14.221 ( 5.831 18.497 0.000) 19.394 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.126 ( 14.938 0.789 0.000) 14.959 2.129 ( 15.394 6.184 0.000) 16.590 2.558 ( 5.215 0.668 0.000) 5.257 2.702 ( -1.443 5.167 0.000) 5.364 3.015 ( 6.682 1.839 0.000) 6.930 3.192 ( 11.257 7.600 0.000) 13.583 3.245 ( -5.973 1.630 0.000) 6.191 3.527 ( -0.834 3.118 0.000) 3.227 3.900 ( -4.941 8.007 0.000) 9.408 4.061 ( -10.905 -1.092 0.000) 10.960 5.170 ( 17.831 3.379 0.000) 18.148 5.474 ( 6.993 7.325 0.000) 10.127 9.021 ( 17.300 -24.530 0.000) 30.017 9.390 ( 3.132 -6.334 0.000) 7.066 10.555 ( -23.773 -13.822 0.000) 27.500 10.820 ( -22.194 -27.814 0.000) 35.584 14.187 ( 6.203 17.601 0.000) 18.662 14.303 ( 2.512 22.821 0.000) 22.958 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( 3.490 -0.136 0.000) 3.492 2.324 ( 4.188 -1.686 0.000) 4.515 2.743 ( 5.938 4.403 0.000) 7.392 2.784 ( 14.155 3.901 0.000) 14.683 3.122 ( -5.497 2.357 0.000) 5.981 3.132 ( 4.266 2.801 0.000) 5.103 3.386 ( 7.426 7.456 0.000) 10.524 3.493 ( -2.156 5.483 0.000) 5.892 3.790 ( -5.704 6.220 0.000) 8.439 3.817 ( -11.696 0.913 0.000) 11.731 5.468 ( 11.144 2.831 0.000) 11.498 5.596 ( 4.094 5.495 0.000) 6.852 9.414 ( 21.077 -28.982 0.000) 35.836 9.512 ( 9.000 -8.166 0.000) 12.153 10.109 ( -19.951 -12.352 0.000) 23.465 10.349 ( -23.873 -29.864 0.000) 38.233 14.282 ( 3.302 20.872 0.000) 21.132 14.332 ( 0.503 24.274 0.000) 24.279 ======================= Grid point 32 (18/112) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.344 ( -0.870 -1.150 0.000) 1.442 2.344 ( 0.870 -1.150 0.000) 1.442 2.886 ( -5.670 1.458 0.000) 5.855 2.886 ( 5.670 1.458 0.000) 5.855 3.133 ( -5.169 4.079 0.000) 6.585 3.133 ( 5.169 4.079 0.000) 6.585 3.462 ( -0.695 8.148 0.000) 8.177 3.462 ( 0.695 8.148 0.000) 8.177 3.697 ( -1.620 3.228 0.000) 3.612 3.697 ( 1.620 3.228 0.000) 3.612 5.612 ( -2.970 3.587 0.000) 4.657 5.612 ( 2.970 3.587 0.000) 4.657 9.754 ( -14.842 -10.238 0.000) 18.031 9.754 ( 14.842 -10.238 0.000) 18.031 9.867 ( -23.344 -30.573 0.000) 38.466 9.867 ( 23.344 -30.573 0.000) 38.466 14.326 ( -1.139 23.379 0.000) 23.407 14.326 ( 1.139 23.379 0.000) 23.407 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( 11.226 11.226 0.000) 15.875 2.024 ( 13.968 13.968 0.000) 19.754 2.516 ( 1.219 1.219 0.000) 1.724 2.824 ( 0.907 0.907 0.000) 1.283 2.919 ( 4.115 4.115 0.000) 5.820 3.145 ( 10.700 10.700 0.000) 15.132 3.329 ( -3.361 -3.361 0.000) 4.753 3.568 ( 2.538 2.538 0.000) 3.589 4.069 ( 0.142 0.142 0.000) 0.201 4.166 ( -5.118 -5.118 0.000) 7.238 4.983 ( 14.324 14.324 0.000) 20.257 5.495 ( 7.744 7.744 0.000) 10.952 8.543 ( -2.482 -2.482 0.000) 3.511 9.290 ( -3.275 -3.275 0.000) 4.632 10.696 ( -24.776 -24.776 0.000) 35.039 10.718 ( -21.266 -21.266 0.000) 30.074 14.305 ( 12.577 12.577 0.000) 17.786 14.532 ( 11.976 11.976 0.000) 16.937 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.182 ( 9.976 4.436 0.000) 10.917 2.242 ( 6.275 4.206 0.000) 7.555 2.638 ( 11.383 7.771 0.000) 13.783 2.806 ( -0.712 4.820 0.000) 4.872 3.055 ( 7.932 2.733 0.000) 8.389 3.247 ( -4.446 -0.900 0.000) 4.536 3.350 ( 9.168 7.481 0.000) 11.833 3.600 ( 0.523 3.366 0.000) 3.407 4.011 ( -5.085 2.188 0.000) 5.536 4.024 ( -8.582 -2.668 0.000) 8.987 5.299 ( 15.424 9.344 0.000) 18.034 5.644 ( 6.398 8.793 0.000) 10.874 8.615 ( 8.853 -14.546 0.000) 17.029 9.260 ( 0.644 -6.138 0.000) 6.172 10.185 ( -23.983 -24.268 0.000) 34.119 10.281 ( -22.615 -22.488 0.000) 31.893 14.530 ( 9.430 15.730 0.000) 18.340 14.711 ( 5.959 16.873 0.000) 17.895 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( 1.993 0.938 0.000) 2.203 2.321 ( 3.481 1.274 0.000) 3.707 2.835 ( 3.740 4.709 0.000) 6.013 2.897 ( 10.491 6.893 0.000) 12.553 3.169 ( -1.727 2.632 0.000) 3.148 3.203 ( 5.649 4.240 0.000) 7.063 3.519 ( 7.527 5.249 0.000) 9.177 3.597 ( -0.393 4.458 0.000) 4.476 3.834 ( -9.320 0.622 0.000) 9.340 3.884 ( -7.121 2.333 0.000) 7.493 5.569 ( 10.695 7.170 0.000) 12.876 5.735 ( 2.227 7.908 0.000) 8.215 8.878 ( 16.596 -22.649 0.000) 28.078 9.327 ( 6.098 -9.767 0.000) 11.514 9.722 ( -22.387 -27.635 0.000) 35.565 9.836 ( -19.796 -17.456 0.000) 26.393 14.686 ( 5.932 18.291 0.000) 19.229 14.783 ( 1.311 19.451 0.000) 19.495 ======================= Grid point 45 (22/112) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.341 ( -0.708 0.917 0.000) 1.158 2.341 ( 0.708 0.917 0.000) 1.158 2.931 ( -4.468 3.008 0.000) 5.386 2.931 ( 4.468 3.008 0.000) 5.386 3.232 ( -3.633 5.677 0.000) 6.740 3.232 ( 3.633 5.677 0.000) 6.740 3.606 ( -0.849 5.904 0.000) 5.965 3.606 ( 0.849 5.904 0.000) 5.965 3.748 ( -4.228 1.363 0.000) 4.442 3.748 ( 4.228 1.363 0.000) 4.442 5.720 ( -4.015 6.933 0.000) 8.012 5.720 ( 4.015 6.933 0.000) 8.012 9.269 ( -21.532 -27.061 0.000) 34.582 9.269 ( 21.532 -27.061 0.000) 34.582 9.512 ( -12.317 -13.399 0.000) 18.200 9.512 ( 12.317 -13.399 0.000) 18.200 14.770 ( -2.443 19.750 0.000) 19.900 14.770 ( 2.443 19.750 0.000) 19.900 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.286 ( 5.159 5.159 0.000) 7.296 2.302 ( 2.215 2.215 0.000) 3.133 2.851 ( 11.871 11.871 0.000) 16.789 2.879 ( 2.458 2.458 0.000) 3.476 3.155 ( 7.136 7.136 0.000) 10.092 3.223 ( -1.025 -1.025 0.000) 1.450 3.485 ( 5.825 5.825 0.000) 8.238 3.650 ( 1.480 1.480 0.000) 2.093 3.950 ( -4.657 -4.657 0.000) 6.586 3.989 ( -3.822 -3.822 0.000) 5.405 5.524 ( 11.871 11.871 0.000) 16.788 5.806 ( 6.648 6.648 0.000) 9.402 8.448 ( -1.893 -1.893 0.000) 2.677 9.158 ( -3.506 -3.506 0.000) 4.958 9.665 ( -24.720 -24.720 0.000) 34.959 9.860 ( -20.244 -20.244 0.000) 28.629 14.812 ( 11.906 11.906 0.000) 16.837 14.979 ( 9.583 9.583 0.000) 13.553 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.344 ( 1.973 2.034 0.000) 2.834 2.365 ( 2.237 2.627 0.000) 3.450 2.930 ( 3.034 4.489 0.000) 5.418 3.029 ( 2.899 4.931 0.000) 5.720 3.252 ( 5.493 6.245 0.000) 8.317 3.307 ( 6.488 5.989 0.000) 8.830 3.597 ( 5.661 2.665 0.000) 6.257 3.666 ( 0.603 2.247 0.000) 2.326 3.836 ( -6.407 -0.667 0.000) 6.442 3.879 ( -6.616 -2.479 0.000) 7.065 5.744 ( 9.134 9.317 0.000) 13.048 5.896 ( 1.935 7.293 0.000) 7.546 8.528 ( 9.347 -11.389 0.000) 14.734 9.133 ( 1.404 -8.839 0.000) 8.950 9.200 ( -21.304 -22.777 0.000) 31.187 9.480 ( -16.219 -17.569 0.000) 23.911 15.008 ( 7.409 13.328 0.000) 15.249 15.105 ( 3.052 12.242 0.000) 12.617 ======================= Grid point 58 (25/112) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.376 ( -0.867 2.217 0.000) 2.381 2.376 ( 0.867 2.217 0.000) 2.381 3.001 ( -3.487 3.611 0.000) 5.020 3.001 ( 3.487 3.611 0.000) 5.020 3.362 ( -2.074 6.941 0.000) 7.244 3.362 ( 2.074 6.941 0.000) 7.244 3.699 ( -1.240 3.228 0.000) 3.458 3.699 ( 1.240 3.228 0.000) 3.458 3.744 ( -4.044 -1.565 0.000) 4.336 3.744 ( 4.044 -1.565 0.000) 4.336 5.877 ( -3.825 8.002 0.000) 8.869 5.877 ( 3.825 8.002 0.000) 8.869 8.804 ( -17.244 -18.255 0.000) 25.112 8.804 ( 17.244 -18.255 0.000) 25.112 9.229 ( -8.391 -13.917 0.000) 16.250 9.229 ( 8.391 -13.917 0.000) 16.250 15.109 ( -2.505 13.494 0.000) 13.725 15.109 ( 2.505 13.494 0.000) 13.725 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.388 ( 2.116 2.116 0.000) 2.992 2.411 ( 1.542 1.542 0.000) 2.180 3.011 ( 3.489 3.489 0.000) 4.934 3.081 ( 0.666 0.666 0.000) 0.943 3.407 ( 7.586 7.586 0.000) 10.728 3.432 ( 5.610 5.610 0.000) 7.934 3.642 ( 2.357 2.357 0.000) 3.333 3.691 ( 0.606 0.606 0.000) 0.857 3.801 ( -2.851 -2.851 0.000) 4.031 3.804 ( -4.379 -4.379 0.000) 6.193 5.918 ( 7.223 7.223 0.000) 10.215 6.008 ( 3.271 3.271 0.000) 4.626 8.422 ( 0.719 0.719 0.000) 1.016 8.807 ( -16.168 -16.168 0.000) 22.865 8.991 ( -4.483 -4.483 0.000) 6.340 9.156 ( -13.301 -13.301 0.000) 18.811 15.221 ( 7.611 7.611 0.000) 10.764 15.280 ( 5.052 5.052 0.000) 7.145 ======================= Grid point 71 (27/112) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.419 ( -0.698 1.788 0.000) 1.919 2.419 ( 0.698 1.788 0.000) 1.919 3.067 ( -1.894 2.675 0.000) 3.278 3.067 ( 1.894 2.675 0.000) 3.278 3.496 ( -0.239 5.504 0.000) 5.509 3.496 ( 0.239 5.504 0.000) 5.509 3.705 ( -2.591 -1.508 0.000) 2.998 3.705 ( 2.591 -1.508 0.000) 2.998 3.735 ( -1.662 0.232 0.000) 1.678 3.735 ( 1.662 0.232 0.000) 1.678 6.018 ( -2.337 5.262 0.000) 5.758 6.018 ( 2.337 5.262 0.000) 5.758 8.538 ( -10.115 -8.106 0.000) 12.962 8.538 ( 10.115 -8.106 0.000) 12.962 8.979 ( -3.823 -9.839 0.000) 10.556 8.979 ( 3.823 -9.839 0.000) 10.556 15.314 ( -1.531 6.719 0.000) 6.891 15.314 ( 1.531 6.719 0.000) 6.891 ======================= Grid point 90 (28/112) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.439 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 0.000) 0.000 3.097 ( 0.000 0.000 0.000) 0.000 3.097 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.703 ( 0.000 0.000 0.000) 0.000 3.703 ( 0.000 0.000 0.000) 0.000 3.722 ( -0.000 -0.000 0.000) 0.000 3.722 ( 0.000 0.000 0.000) 0.000 6.073 ( 0.000 0.000 0.000) 0.000 6.073 ( 0.000 0.000 0.000) 0.000 8.460 ( 0.000 0.000 0.000) 0.000 8.460 ( 0.000 0.000 0.000) 0.000 8.871 ( 0.000 0.000 0.000) 0.000 8.871 ( 0.000 0.000 0.000) 0.000 15.382 ( 0.000 0.000 0.000) 0.000 15.382 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 0.000 0.000 22.967) 22.967 0.459 ( 0.000 0.000 22.967) 22.967 0.530 ( 0.000 0.000 26.421) 26.421 2.653 ( 0.000 0.000 -11.104) 11.104 2.653 ( -0.000 -0.000 -11.104) 11.104 3.276 ( -0.000 -0.000 8.055) 8.055 3.276 ( 0.000 0.000 8.055) 8.055 3.529 ( 0.000 0.000 -9.434) 9.434 3.886 ( -0.000 -0.000 -1.469) 1.469 3.886 ( -0.000 0.000 -1.469) 1.469 4.180 ( -0.000 -0.000 0.713) 0.713 5.665 ( 0.000 0.000 3.091) 3.091 8.880 ( -0.000 -0.000 0.196) 0.196 8.880 ( 0.000 0.000 0.196) 0.196 9.503 ( -0.000 0.000 -0.105) 0.105 12.330 ( -0.000 -0.000 -0.179) 0.179 12.330 ( 0.000 0.000 -0.179) 0.179 15.622 ( -0.000 0.000 0.039) 0.039 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 15.269 0.000 6.128) 16.453 0.763 ( 23.615 0.000 13.753) 27.328 1.132 ( 36.741 0.000 16.212) 40.159 2.675 ( 2.120 0.000 -10.863) 11.068 2.822 ( 8.169 0.000 -18.117) 19.874 3.011 ( -16.466 0.000 6.072) 17.550 3.272 ( -0.465 0.000 7.813) 7.827 3.472 ( -0.220 0.000 0.472) 0.520 3.862 ( -2.326 0.000 -1.370) 2.700 3.875 ( 0.460 0.000 0.680) 0.821 4.114 ( 9.489 0.000 13.109) 16.182 5.553 ( -6.737 0.000 -0.332) 6.745 8.943 ( 6.173 0.000 0.158) 6.175 9.492 ( -0.802 0.000 -0.224) 0.832 10.975 ( 93.199 0.000 -80.062) 122.865 12.278 ( -5.109 0.000 -0.178) 5.112 12.351 ( 4.628 0.000 -3.688) 5.918 14.890 ( -46.645 0.000 31.158) 56.094 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 23.050 0.000 -6.451) 23.935 1.274 ( 25.519 0.000 8.043) 26.756 1.870 ( 34.136 0.000 9.490) 35.431 2.730 ( -9.272 0.000 -6.467) 11.304 2.736 ( 3.825 0.000 -10.107) 10.806 2.901 ( -1.883 0.000 -1.159) 2.211 3.257 ( -1.043 0.000 7.067) 7.144 3.544 ( 5.361 0.000 -0.441) 5.379 3.792 ( -4.586 0.000 -1.079) 4.711 3.942 ( 5.362 0.000 -5.399) 7.609 4.420 ( 18.919 0.000 10.938) 21.853 5.400 ( -7.805 0.000 -0.154) 7.807 9.128 ( 11.953 0.000 0.060) 11.953 9.474 ( -0.746 0.000 0.047) 0.747 11.727 ( -4.458 0.000 -10.953) 11.825 12.124 ( -10.011 0.000 -0.179) 10.013 12.748 ( 29.380 0.000 -34.351) 45.201 14.167 ( -24.078 0.000 21.845) 32.511 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 24.321 0.000 -10.915) 26.658 1.773 ( 23.379 0.000 5.349) 23.983 2.445 ( 19.634 0.000 3.268) 19.904 2.596 ( -3.495 0.000 -3.139) 4.698 2.826 ( 4.846 0.000 -8.768) 10.018 2.851 ( -0.428 0.000 3.808) 3.832 3.228 ( -1.850 0.000 5.795) 6.083 3.625 ( 2.244 0.000 0.093) 2.246 3.677 ( -6.679 0.000 -0.607) 6.707 4.042 ( 2.604 0.000 -10.182) 10.510 4.833 ( 20.764 0.000 9.317) 22.759 5.285 ( -1.959 0.000 1.885) 2.718 9.422 ( 16.873 0.000 -0.057) 16.873 9.474 ( 1.072 0.000 0.130) 1.080 11.391 ( -23.512 0.000 4.187) 23.882 11.875 ( -14.482 0.000 -0.184) 14.483 13.219 ( 16.387 0.000 -22.935) 28.188 13.858 ( -8.433 0.000 8.459) 11.944 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.838 ( 21.921 0.000 -13.052) 25.513 2.215 ( 20.129 0.000 3.549) 20.439 2.549 ( 1.622 0.000 -4.672) 4.946 2.597 ( -2.971 0.000 4.968) 5.788 2.927 ( 4.974 0.000 -6.830) 8.449 3.004 ( 11.629 0.000 3.900) 12.266 3.179 ( -2.954 0.000 4.055) 5.016 3.524 ( -8.320 0.000 0.002) 8.320 3.638 ( -0.794 0.000 -0.329) 0.859 3.994 ( -7.135 0.000 -6.959) 9.967 5.223 ( 16.892 0.000 7.305) 18.404 5.351 ( 7.688 0.000 2.454) 8.071 9.532 ( 5.028 0.000 -0.073) 5.029 9.803 ( 20.452 0.000 -0.151) 20.453 10.875 ( -25.959 0.000 3.552) 26.201 11.542 ( -18.258 0.000 -0.195) 18.259 13.449 ( 7.463 0.000 -11.978) 14.112 13.754 ( -3.115 0.000 2.436) 3.954 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.42 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( 12.613 0.000 -10.178) 16.207 2.496 ( -5.522 0.000 1.898) 5.839 2.586 ( 16.323 0.000 1.995) 16.445 2.686 ( 11.956 0.000 -4.011) 12.611 3.001 ( 0.010 0.000 -3.364) 3.364 3.123 ( -0.739 0.000 1.269) 1.468 3.144 ( -0.047 0.000 -2.634) 2.634 3.349 ( -8.509 0.000 0.414) 8.519 3.614 ( -0.310 0.000 0.449) 0.546 3.812 ( -9.000 0.000 1.170) 9.076 5.494 ( 9.453 0.000 4.964) 10.677 5.524 ( 7.416 0.000 3.024) 8.009 9.689 ( 10.732 0.000 -0.337) 10.738 10.240 ( 22.355 0.000 -0.203) 22.356 10.376 ( -22.670 0.000 1.233) 22.703 11.141 ( -21.039 0.000 -0.209) 21.040 13.560 ( 4.155 0.000 -5.719) 7.068 13.698 ( -2.819 0.000 -0.391) 2.846 ======================= Grid point 175 (35/112) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( -6.432 0.000 -2.585) 6.932 2.377 ( 6.432 0.000 -2.585) 6.932 2.868 ( -11.178 0.000 0.444) 11.187 2.868 ( 11.178 0.000 0.444) 11.187 2.980 ( -14.145 0.000 -7.854) 16.179 2.980 ( 14.145 0.000 -7.854) 16.179 3.197 ( -6.229 0.000 -0.356) 6.239 3.197 ( 6.229 0.000 -0.356) 6.239 3.667 ( -5.207 0.000 4.368) 6.796 3.667 ( 5.207 0.000 4.368) 6.796 5.598 ( -0.671 0.000 3.710) 3.771 5.598 ( 0.671 0.000 3.710) 3.771 9.971 ( -17.042 0.000 -0.093) 17.042 9.971 ( 17.042 0.000 -0.093) 17.042 10.697 ( -22.500 0.000 -0.217) 22.501 10.697 ( 22.500 0.000 -0.217) 22.501 13.635 ( -3.399 0.000 -2.492) 4.215 13.635 ( 3.399 0.000 -2.492) 4.215 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 13.655 13.655 0.320) 19.313 0.857 ( 14.776 14.776 11.996) 24.095 1.497 ( 27.523 27.523 12.121) 40.767 2.673 ( 0.914 0.914 -9.983) 10.066 2.831 ( -8.108 -8.108 -7.604) 13.759 2.930 ( 2.694 2.694 -4.071) 5.575 3.351 ( 3.126 3.126 6.490) 7.852 3.451 ( 0.315 0.315 0.881) 0.987 3.811 ( -1.074 -1.074 -3.307) 3.639 4.014 ( 6.573 6.573 -0.993) 9.348 4.133 ( 5.472 5.472 13.378) 15.455 5.498 ( -4.988 -4.988 -0.580) 7.078 8.801 ( -3.278 -3.278 0.696) 4.688 9.496 ( -0.732 -0.732 0.081) 1.039 11.638 ( 32.236 32.236 -49.519) 67.309 12.143 ( -9.265 -9.265 -0.345) 13.107 12.528 ( 17.981 17.981 -18.307) 31.333 14.561 ( -24.454 -24.454 28.975) 45.118 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.17 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 20.633 10.341 -6.689) 24.029 1.283 ( 24.094 3.574 8.007) 25.640 2.078 ( 27.717 17.170 7.376) 33.428 2.670 ( -6.407 -4.470 -3.738) 8.660 2.715 ( 2.918 -0.707 -8.594) 9.104 2.944 ( -1.697 2.352 -2.402) 3.766 3.347 ( -1.900 6.992 5.076) 8.847 3.524 ( 4.174 -2.000 0.471) 4.652 3.801 ( -0.435 1.938 -5.545) 5.890 4.075 ( 2.194 11.820 -1.406) 12.104 4.409 ( 18.594 -1.144 9.380) 20.857 5.377 ( -6.080 -1.957 0.358) 6.397 8.880 ( 9.677 -16.567 0.635) 19.196 9.471 ( -1.384 -1.382 0.181) 1.964 11.743 ( -14.299 -2.145 -1.294) 14.517 11.953 ( -10.021 -14.441 -0.829) 17.597 13.054 ( 26.327 24.626 -32.166) 48.314 14.143 ( -14.658 -1.453 15.394) 21.306 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.25 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 22.948 7.137 -10.269) 26.135 1.769 ( 23.195 0.615 5.733) 23.901 2.506 ( 7.204 2.164 -4.020) 8.529 2.611 ( 4.302 4.182 3.342) 6.868 2.784 ( 5.256 -0.363 -3.799) 6.495 2.927 ( 2.103 3.880 0.147) 4.415 3.295 ( -3.162 5.487 4.287) 7.648 3.559 ( -0.930 -3.227 0.381) 3.380 3.781 ( -1.604 6.726 -2.276) 7.280 4.104 ( -0.818 5.956 -7.121) 9.320 4.819 ( 20.770 -1.256 8.063) 22.315 5.301 ( -0.115 1.876 1.966) 2.720 9.152 ( 16.394 -21.016 0.314) 26.656 9.457 ( 0.465 -2.905 0.152) 2.946 11.323 ( -24.667 -7.136 4.711) 26.107 11.687 ( -15.911 -17.005 0.332) 23.290 13.470 ( 14.903 21.098 -19.739) 32.510 13.960 ( -4.611 9.338 5.339) 11.703 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.33 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( 20.311 4.359 -11.798) 23.890 2.205 ( 19.318 -0.580 4.526) 19.849 2.535 ( 2.114 -1.081 -3.902) 4.567 2.630 ( -2.439 2.968 2.702) 4.697 2.941 ( 6.349 1.536 -4.448) 7.903 3.071 ( 9.876 5.735 2.206) 11.632 3.219 ( -4.338 3.110 3.181) 6.213 3.503 ( -3.913 -0.323 0.366) 3.943 3.734 ( -3.098 7.549 0.094) 8.160 4.005 ( -8.603 1.178 -6.064) 10.591 5.212 ( 17.171 -0.903 6.357) 18.332 5.387 ( 7.633 3.603 2.413) 8.779 9.481 ( 8.338 -7.408 0.000) 11.154 9.551 ( 16.511 -19.246 -0.016) 25.358 10.802 ( -25.691 -7.254 3.404) 26.911 11.323 ( -19.729 -19.804 0.002) 27.955 13.686 ( 7.131 20.418 -10.874) 24.207 13.910 ( -1.243 13.960 1.414) 14.086 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.42 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.207 ( 11.050 0.879 -8.301) 13.849 2.446 ( -0.258 -3.115 3.495) 4.689 2.646 ( 11.297 4.101 -0.169) 12.019 2.694 ( 11.375 1.066 -3.573) 11.970 3.022 ( -0.577 1.651 -3.199) 3.646 3.133 ( -2.448 1.839 1.531) 3.424 3.197 ( 1.582 4.593 -4.002) 6.294 3.426 ( -4.116 6.348 2.874) 8.093 3.659 ( -3.126 4.454 -0.436) 5.459 3.813 ( -8.588 0.092 0.785) 8.624 5.491 ( 9.973 -0.147 4.656) 11.007 5.546 ( 6.453 2.299 2.776) 7.392 9.642 ( 10.367 -4.611 -0.290) 11.350 9.974 ( 22.322 -23.551 -0.121) 32.449 10.312 ( -22.145 -6.377 1.258) 23.079 10.897 ( -22.099 -22.058 -0.165) 31.225 13.789 ( 3.620 20.086 -5.643) 21.175 13.886 ( -1.409 16.697 -0.677) 16.770 ======================= Grid point 188 (41/112) ======================= q-point: (-0.50 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( -5.736 -0.929 -1.459) 5.991 2.364 ( 5.736 -0.929 -1.459) 5.991 2.861 ( -7.194 -0.376 -1.127) 7.292 2.861 ( 7.194 -0.376 -1.127) 7.292 3.009 ( -9.807 2.900 -5.544) 11.633 3.009 ( 9.807 2.900 -5.544) 11.633 3.287 ( -7.774 7.788 -0.539) 11.018 3.287 ( 7.774 7.788 -0.539) 11.018 3.681 ( -4.583 1.349 3.631) 6.001 3.681 ( 4.583 1.349 3.631) 6.001 5.605 ( -1.177 0.822 3.504) 3.786 5.605 ( 1.177 0.822 3.504) 3.786 9.915 ( -16.603 -5.444 -0.033) 17.473 9.915 ( 16.603 -5.444 -0.033) 17.473 10.437 ( -22.984 -23.338 -0.152) 32.756 10.437 ( 22.984 -23.338 -0.152) 32.756 13.848 ( -2.366 18.823 -2.660) 19.156 13.848 ( 2.366 18.823 -2.660) 19.156 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 17.092 17.092 -7.648) 25.354 1.474 ( 14.792 14.792 6.926) 22.037 2.431 ( 13.129 13.129 -0.438) 18.573 2.613 ( 1.821 1.821 2.566) 3.636 2.731 ( 2.128 2.128 -7.752) 8.315 2.960 ( -0.241 -0.241 0.485) 0.593 3.459 ( -1.947 -1.947 0.592) 2.817 3.480 ( 2.945 2.945 3.376) 5.361 3.865 ( 3.390 3.390 -9.047) 10.239 4.341 ( 2.735 2.735 8.646) 9.472 4.418 ( 12.819 12.819 -0.032) 18.128 5.343 ( -0.666 -0.666 1.394) 1.682 8.666 ( -3.020 -3.020 1.397) 4.493 9.422 ( -2.855 -2.855 0.191) 4.042 11.580 ( -18.322 -18.322 -0.519) 25.917 11.585 ( -16.371 -16.371 5.916) 23.896 13.554 ( 22.170 22.170 -21.862) 38.223 14.142 ( 1.554 1.554 4.655) 5.148 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.25 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 19.329 13.622 -8.473) 25.119 1.833 ( 19.337 5.973 5.576) 20.993 2.494 ( -0.295 -1.290 -4.304) 4.503 2.737 ( 0.638 5.529 -0.592) 5.597 2.832 ( 8.589 3.571 -2.068) 9.529 3.010 ( 7.566 5.760 3.632) 10.179 3.375 ( -4.845 0.708 1.484) 5.116 3.534 ( 1.124 1.516 1.453) 2.382 3.904 ( 0.185 4.523 -6.689) 8.077 4.254 ( -7.393 6.929 2.294) 10.389 4.812 ( 20.831 2.290 3.500) 21.247 5.376 ( 4.175 5.593 2.087) 7.285 8.746 ( 9.856 -16.050 1.096) 18.866 9.375 ( -1.289 -4.616 0.075) 4.793 11.095 ( -25.465 -15.210 3.341) 29.849 11.251 ( -19.138 -24.531 2.079) 31.183 13.920 ( 14.068 20.862 -11.723) 27.759 14.196 ( 3.294 12.969 -1.273) 13.441 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( 15.435 8.109 -7.762) 19.085 2.211 ( 16.468 1.478 4.689) 17.187 2.525 ( 4.509 0.703 -2.933) 5.424 2.708 ( -1.446 4.686 0.582) 4.938 2.980 ( 6.647 1.984 -3.277) 7.672 3.198 ( 7.010 5.148 0.134) 8.698 3.275 ( -3.727 3.173 2.970) 5.725 3.537 ( -0.258 3.390 1.081) 3.567 3.877 ( -2.670 4.723 -2.353) 5.914 4.055 ( -11.889 4.092 -0.489) 12.583 5.210 ( 17.654 1.604 3.694) 18.107 5.498 ( 7.085 7.259 2.313) 10.404 9.026 ( 17.021 -24.395 0.497) 29.750 9.389 ( 3.045 -6.333 -0.110) 7.028 10.581 ( -24.554 -14.516 2.480) 28.631 10.825 ( -22.601 -27.377 0.611) 35.506 14.138 ( 7.771 21.470 -6.195) 23.659 14.258 ( 2.543 19.256 -2.835) 19.629 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.42 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( 7.519 2.550 -3.784) 8.795 2.395 ( 1.249 -1.764 4.232) 4.752 2.728 ( 12.619 4.412 -3.048) 13.711 2.745 ( 7.015 4.070 -1.540) 8.255 3.062 ( -0.995 2.316 -3.289) 4.143 3.184 ( -1.263 2.723 2.352) 3.814 3.320 ( 3.277 7.042 -5.045) 9.261 3.557 ( 1.962 5.918 4.732) 7.827 3.785 ( -9.631 7.015 -0.607) 11.930 3.817 ( -6.740 0.434 0.012) 6.754 5.504 ( 10.900 1.928 3.314) 11.555 5.623 ( 4.259 5.366 2.563) 7.314 9.414 ( 20.891 -28.930 0.052) 35.685 9.510 ( 9.068 -8.091 -0.158) 12.154 10.120 ( -20.577 -12.489 1.121) 24.096 10.349 ( -24.008 -29.715 -0.009) 38.202 14.250 ( 3.597 22.691 -3.935) 23.309 14.294 ( 0.927 22.198 -2.839) 22.398 ======================= Grid point 201 (46/112) ======================= q-point: (-0.50 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( -4.035 0.013 0.867) 4.127 2.353 ( 4.035 0.013 0.867) 4.127 2.870 ( -4.369 1.567 -1.678) 4.935 2.870 ( 4.369 1.567 -1.678) 4.935 3.089 ( -7.609 4.771 -3.837) 9.766 3.089 ( 7.609 4.771 -3.837) 9.766 3.463 ( -10.012 8.520 -0.051) 13.146 3.463 ( 10.012 8.520 -0.051) 13.146 3.719 ( -3.895 2.300 2.020) 4.953 3.719 ( 3.895 2.300 2.020) 4.953 5.643 ( -2.762 3.185 2.908) 5.121 5.643 ( 2.762 3.185 2.908) 5.121 9.755 ( -14.906 -10.225 0.107) 18.076 9.755 ( 14.906 -10.225 0.107) 18.076 9.866 ( -23.021 -30.455 -0.040) 38.176 9.866 ( 23.021 -30.455 -0.040) 38.176 14.294 ( -0.959 23.157 -3.044) 23.376 14.294 ( 0.959 23.157 -3.044) 23.376 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 15.566 15.566 -6.431) 22.934 2.004 ( 10.787 10.787 4.966) 16.043 2.489 ( 1.431 1.431 -2.551) 3.256 2.840 ( 0.854 0.854 1.780) 2.151 2.865 ( 4.794 4.794 -5.326) 8.621 3.170 ( 7.824 7.824 1.959) 11.238 3.350 ( -1.431 -1.431 2.344) 3.097 3.584 ( 2.174 2.174 1.398) 3.378 3.947 ( -0.122 -0.122 -7.787) 7.789 4.284 ( -4.482 -4.482 7.263) 9.640 4.985 ( 14.324 14.324 0.199) 20.258 5.517 ( 7.762 7.762 2.096) 11.175 8.554 ( -2.716 -2.716 1.066) 3.987 9.290 ( -3.328 -3.328 -0.037) 4.707 10.692 ( -24.699 -24.699 -0.337) 34.931 10.763 ( -22.174 -22.174 4.449) 31.673 14.277 ( 14.406 14.406 -4.051) 20.771 14.451 ( 11.419 11.419 -6.406) 17.373 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.33 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( 8.170 7.994 -0.641) 11.448 2.264 ( 10.386 3.341 2.689) 11.237 2.594 ( 10.094 6.864 -3.826) 12.793 2.815 ( -0.792 5.498 0.952) 5.636 3.022 ( 8.420 2.691 -3.069) 9.357 3.224 ( -1.712 -0.897 -1.833) 2.664 3.394 ( 4.807 6.913 3.644) 9.175 3.611 ( 0.887 3.244 1.060) 3.527 3.912 ( -3.031 -0.345 -5.074) 5.921 4.122 ( -10.340 0.684 4.910) 11.467 5.309 ( 15.872 8.413 0.970) 17.990 5.667 ( 6.466 8.754 2.211) 11.105 8.620 ( 8.535 -14.696 0.463) 17.001 9.259 ( 0.645 -6.120 -0.097) 6.155 10.186 ( -24.068 -25.148 0.064) 34.809 10.305 ( -23.309 -21.946 2.388) 32.103 14.516 ( 9.379 16.077 -1.703) 18.690 14.638 ( 6.817 16.830 -6.675) 19.346 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.42 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.305 ( 4.185 3.535 0.609) 5.512 2.379 ( 1.790 0.151 4.129) 4.503 2.833 ( 5.460 5.329 -0.545) 7.649 2.861 ( 9.927 7.642 -3.091) 12.903 3.116 ( -0.172 3.140 -3.318) 4.572 3.239 ( 3.722 2.810 1.648) 4.946 3.459 ( 2.621 6.278 -4.024) 7.904 3.655 ( 3.805 3.583 3.744) 6.429 3.823 ( -6.702 0.285 -0.878) 6.766 3.900 ( -9.981 3.229 1.382) 10.581 5.587 ( 10.966 6.407 1.651) 12.808 5.759 ( 2.195 7.716 2.256) 8.333 8.878 ( 16.453 -22.740 0.002) 28.068 9.327 ( 6.209 -9.671 0.005) 11.492 9.721 ( -22.429 -27.736 -0.111) 35.670 9.849 ( -20.307 -17.344 1.244) 26.735 14.664 ( 5.325 18.181 -2.153) 19.067 14.729 ( 2.255 19.301 -5.121) 20.096 ======================= Grid point 214 (50/112) ======================= q-point: (-0.50 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.368 ( -2.140 1.506 2.641) 3.718 2.368 ( 2.140 1.506 2.641) 3.718 2.925 ( -3.720 3.660 -0.676) 5.262 2.925 ( 3.720 3.660 -0.676) 5.262 3.199 ( -6.905 6.116 -3.061) 9.718 3.199 ( 6.905 6.116 -3.061) 9.718 3.604 ( -10.706 5.125 -0.486) 11.879 3.604 ( 10.706 5.125 -0.486) 11.879 3.763 ( -5.050 1.750 1.589) 5.576 3.763 ( 5.050 1.750 1.589) 5.576 5.741 ( -4.172 6.479 2.064) 7.978 5.741 ( 4.172 6.479 2.064) 7.978 9.268 ( -21.512 -27.092 -0.121) 34.594 9.268 ( 21.512 -27.092 -0.121) 34.594 9.516 ( -12.605 -13.274 0.406) 18.310 9.516 ( 12.605 -13.274 0.406) 18.310 14.734 ( -1.620 19.532 -3.478) 19.905 14.734 ( 1.620 19.532 -3.478) 19.905 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.318 ( 4.840 4.840 3.202) 7.557 2.329 ( 3.311 3.311 2.533) 5.324 2.798 ( 11.755 11.755 -4.606) 17.250 2.903 ( 3.300 3.300 1.921) 5.046 3.124 ( 7.508 7.508 -2.961) 11.023 3.201 ( -0.881 -0.881 -1.929) 2.296 3.517 ( 4.754 4.754 2.853) 7.303 3.656 ( 1.378 1.378 0.585) 2.035 3.884 ( -2.203 -2.203 -3.874) 4.971 4.063 ( -5.994 -5.994 4.549) 9.620 5.526 ( 11.907 11.907 0.235) 16.840 5.828 ( 6.570 6.570 2.115) 9.529 8.449 ( -2.105 -2.105 0.063) 2.978 9.158 ( -3.431 -3.431 -0.015) 4.852 9.664 ( -24.722 -24.722 -0.140) 34.962 9.880 ( -20.581 -20.581 1.920) 29.169 14.796 ( 11.505 11.505 -1.602) 16.349 14.913 ( 10.131 10.131 -6.321) 15.660 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.42 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( 2.154 3.078 2.973) 4.790 2.399 ( 2.044 1.735 3.303) 4.254 2.940 ( 3.329 5.057 0.999) 6.136 3.019 ( 4.366 6.383 -1.089) 7.809 3.207 ( 4.549 6.702 -3.631) 8.877 3.307 ( 7.701 4.157 -0.618) 8.773 3.569 ( 1.050 4.549 -1.750) 4.986 3.698 ( 3.322 0.606 2.003) 3.926 3.821 ( -4.498 -0.607 -1.165) 4.686 3.909 ( -8.216 -2.036 2.695) 8.883 5.750 ( 9.442 9.037 0.639) 13.085 5.915 ( 1.714 7.047 1.828) 7.479 8.526 ( 9.273 -11.513 -0.229) 14.785 9.135 ( 1.546 -8.720 0.219) 8.858 9.198 ( -21.304 -22.835 -0.187) 31.231 9.494 ( -16.542 -17.548 1.290) 24.150 14.981 ( 6.786 12.965 -2.589) 14.861 15.051 ( 3.707 12.369 -5.171) 13.910 ======================= Grid point 227 (53/112) ======================= q-point: (-0.50 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.408 ( -0.876 2.188 3.106) 3.899 2.408 ( 0.876 2.188 3.106) 3.899 3.008 ( -3.074 4.212 0.670) 5.257 3.008 ( 3.074 4.212 0.670) 5.257 3.337 ( -4.960 7.344 -2.329) 9.163 3.337 ( 4.960 7.344 -2.329) 9.163 3.668 ( -8.711 1.239 -2.446) 9.132 3.668 ( 8.711 1.239 -2.446) 9.132 3.783 ( -4.504 0.270 3.063) 5.453 3.783 ( 4.504 0.270 3.063) 5.453 5.891 ( -4.152 7.664 1.280) 8.810 5.891 ( 4.152 7.664 1.280) 8.810 8.802 ( -17.268 -18.357 -0.260) 25.204 8.802 ( 17.268 -18.357 -0.260) 25.204 9.236 ( -8.675 -13.763 0.683) 16.283 9.236 ( 8.675 -13.763 0.683) 16.283 15.069 ( -1.822 13.317 -3.868) 13.987 15.069 ( 1.822 13.317 -3.868) 13.987 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.42 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( 1.837 1.837 3.384) 4.266 2.437 ( 1.511 1.511 2.542) 3.321 3.029 ( 3.656 3.656 1.775) 5.467 3.090 ( 1.177 1.177 0.737) 1.821 3.379 ( 8.173 8.173 -2.716) 11.874 3.405 ( 5.490 5.490 -2.503) 8.158 3.636 ( 1.377 1.377 -0.312) 1.972 3.697 ( 0.656 0.656 0.466) 1.038 3.790 ( -2.740 -2.740 -1.004) 4.002 3.843 ( -3.752 -3.752 3.411) 6.308 5.923 ( 7.292 7.292 0.464) 10.323 6.021 ( 2.991 2.991 1.310) 4.428 8.417 ( 0.647 0.647 -0.428) 1.011 8.803 ( -16.274 -16.274 -0.397) 23.018 8.997 ( -4.279 -4.279 0.559) 6.077 9.169 ( -13.361 -13.361 1.279) 18.938 15.186 ( 7.193 7.193 -3.358) 10.713 15.230 ( 5.324 5.324 -4.785) 8.921 ======================= Grid point 240 (55/112) ======================= q-point: (-0.50 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( -0.438 1.576 2.770) 3.217 2.448 ( 0.438 1.576 2.770) 3.217 3.084 ( -1.610 3.012 1.530) 3.743 3.084 ( 1.610 3.012 1.530) 3.743 3.474 ( -1.520 5.187 -2.073) 5.789 3.474 ( 1.520 5.187 -2.073) 5.789 3.676 ( -4.167 0.612 -1.869) 4.607 3.676 ( 4.167 0.612 -1.869) 4.607 3.774 ( -2.813 -1.332 2.830) 4.207 3.774 ( 2.813 -1.332 2.830) 4.207 6.026 ( -2.577 5.096 0.788) 5.765 6.026 ( 2.577 5.096 0.788) 5.765 8.533 ( -10.113 -8.242 -0.504) 13.056 8.533 ( 10.113 -8.242 -0.504) 13.056 8.989 ( -4.043 -9.683 0.995) 10.540 8.989 ( 4.043 -9.683 0.995) 10.540 15.271 ( -1.153 6.618 -4.146) 7.893 15.271 ( 1.153 6.618 -4.146) 7.893 ======================= Grid point 259 (56/112) ======================= q-point: (-0.50 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( 0.000 0.000 2.525) 2.525 2.465 ( 0.000 0.000 2.525) 2.525 3.117 ( 0.000 0.000 1.834) 1.834 3.117 ( 0.000 0.000 1.834) 1.834 3.522 ( 0.000 0.000 -2.828) 2.828 3.522 ( 0.000 0.000 -2.828) 2.828 3.710 ( 0.000 0.000 0.565) 0.565 3.710 ( 0.000 0.000 0.565) 0.565 3.736 ( -0.000 -0.000 1.435) 1.435 3.736 ( 0.000 0.000 1.435) 1.435 6.080 ( 0.000 0.000 0.626) 0.626 6.080 ( 0.000 0.000 0.626) 0.626 8.453 ( 0.000 0.000 -0.671) 0.671 8.453 ( 0.000 0.000 -0.671) 0.671 8.883 ( 0.000 0.000 1.180) 1.180 8.883 ( 0.000 0.000 1.180) 1.180 15.338 ( 0.000 0.000 -4.247) 4.247 15.338 ( 0.000 0.000 -4.247) 4.247 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 0.000 0.000 19.436) 19.436 0.877 ( -0.000 -0.000 19.436) 19.436 1.005 ( -0.000 -0.000 21.667) 21.667 2.413 ( -0.000 0.000 -12.691) 12.691 2.413 ( 0.000 0.000 -12.691) 12.691 3.301 ( 0.000 0.000 -12.771) 12.771 3.434 ( 0.000 0.000 7.601) 7.601 3.434 ( -0.000 0.000 7.601) 7.601 3.844 ( 0.000 0.000 -2.686) 2.686 3.844 ( 0.000 0.000 -2.686) 2.686 4.192 ( 0.000 0.000 0.430) 0.430 5.734 ( -0.000 0.000 3.498) 3.498 8.885 ( -0.000 -0.000 0.245) 0.245 8.885 ( 0.000 0.000 0.245) 0.245 9.501 ( -0.000 0.000 -0.131) 0.131 12.326 ( 0.000 0.000 -0.223) 0.223 12.326 ( 0.000 0.000 -0.223) 0.223 15.623 ( 0.000 0.000 0.049) 0.049 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -3.193 0.000 18.707) 18.977 1.068 ( 16.872 0.000 16.073) 23.303 1.419 ( 28.237 0.000 10.983) 30.298 2.440 ( 2.628 0.000 -12.465) 12.739 2.503 ( 5.895 0.000 -13.347) 14.591 3.075 ( -12.118 0.000 -1.423) 12.201 3.424 ( -1.047 0.000 7.263) 7.338 3.485 ( 1.665 0.000 2.831) 3.284 3.824 ( -2.040 0.000 -2.484) 3.215 3.834 ( -0.580 0.000 -3.730) 3.775 4.302 ( 11.183 0.000 5.660) 12.534 5.571 ( -10.115 0.000 1.848) 10.282 8.947 ( 6.087 0.000 0.197) 6.090 9.485 ( 0.124 0.000 -0.507) 0.522 10.046 ( 83.205 0.000 -24.453) 86.724 12.274 ( -5.109 0.000 -0.222) 5.113 12.321 ( -0.790 0.000 -0.768) 1.102 15.195 ( -36.183 0.000 6.815) 36.819 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 10.941 0.000 1.347) 11.024 1.476 ( 21.809 0.000 11.751) 24.773 1.997 ( 25.841 0.000 0.463) 25.846 2.517 ( 4.918 0.000 -11.732) 12.722 2.559 ( 0.958 0.000 -5.060) 5.150 2.960 ( -0.719 0.000 3.574) 3.646 3.391 ( -2.211 0.000 6.257) 6.636 3.535 ( 3.995 0.000 0.209) 4.000 3.762 ( -4.032 0.000 -1.896) 4.456 3.828 ( -0.084 0.000 -6.274) 6.274 4.615 ( 18.512 0.000 8.041) 20.183 5.400 ( -6.597 0.000 0.202) 6.600 9.129 ( 11.820 0.000 0.074) 11.820 9.475 ( -0.498 0.000 0.070) 0.503 11.445 ( 42.089 0.000 -14.880) 44.642 12.120 ( -10.014 0.000 -0.223) 10.016 12.320 ( 5.855 0.000 -11.639) 13.029 14.441 ( -32.833 0.000 8.054) 33.806 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 19.436 0.000 -10.817) 22.243 1.915 ( 20.982 0.000 8.804) 22.754 2.336 ( 7.227 0.000 -10.041) 12.371 2.635 ( 6.628 0.000 -10.335) 12.278 2.662 ( 8.097 0.000 6.224) 10.213 2.969 ( 2.153 0.000 7.467) 7.771 3.333 ( -3.557 0.000 4.648) 5.853 3.622 ( 2.977 0.000 -0.477) 3.015 3.661 ( -5.909 0.000 -0.993) 5.992 3.835 ( 1.068 0.000 -10.185) 10.241 5.009 ( 19.480 0.000 7.883) 21.015 5.325 ( -0.081 0.000 1.785) 1.787 9.421 ( 16.745 0.000 -0.071) 16.745 9.477 ( 1.002 0.000 0.185) 1.019 11.517 ( -21.310 0.000 8.727) 23.028 11.871 ( -14.491 0.000 -0.229) 14.493 12.764 ( 27.211 0.000 -22.704) 35.439 13.964 ( -14.637 0.000 3.028) 14.947 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 21.622 0.000 -14.013) 25.766 2.313 ( 18.040 0.000 6.303) 19.109 2.437 ( 4.871 0.000 -5.948) 7.687 2.702 ( -3.621 0.000 5.765) 6.808 2.781 ( 7.535 0.000 -8.032) 11.013 3.065 ( 4.128 0.000 1.165) 4.289 3.246 ( -4.964 0.000 2.680) 5.641 3.524 ( -7.549 0.000 0.006) 7.549 3.634 ( -0.494 0.000 0.360) 0.611 3.856 ( 0.147 0.000 -6.298) 6.299 5.371 ( 15.435 0.000 6.743) 16.844 5.409 ( 7.792 0.000 3.122) 8.394 9.530 ( 4.675 0.000 -0.066) 4.676 9.799 ( 20.366 0.000 -0.188) 20.367 10.968 ( -29.243 0.000 5.541) 29.764 11.537 ( -18.274 0.000 -0.243) 18.276 13.197 ( 15.660 0.000 -12.796) 20.224 13.776 ( -5.767 0.000 0.171) 5.769 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.42 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( 19.231 0.000 -10.996) 22.153 2.509 ( -3.225 0.000 -1.174) 3.432 2.634 ( 3.117 0.000 0.305) 3.132 2.640 ( 14.168 0.000 3.513) 14.598 2.924 ( 5.272 0.000 -4.351) 6.835 3.030 ( -7.600 0.000 -8.410) 11.335 3.143 ( -4.078 0.000 0.752) 4.147 3.358 ( -8.602 0.000 0.475) 8.615 3.661 ( 3.457 0.000 3.718) 5.077 3.827 ( -2.896 0.000 0.238) 2.906 5.585 ( 7.963 0.000 3.678) 8.771 5.612 ( 7.949 0.000 5.407) 9.613 9.682 ( 10.603 0.000 -0.385) 10.610 10.235 ( 22.318 0.000 -0.254) 22.320 10.408 ( -25.099 0.000 1.850) 25.167 11.136 ( -21.054 0.000 -0.261) 21.056 13.434 ( 8.651 0.000 -6.452) 10.792 13.678 ( -4.574 0.000 -1.377) 4.777 ======================= Grid point 344 (63/112) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.315 ( -13.388 0.000 -3.328) 13.795 2.315 ( 13.388 0.000 -3.328) 13.795 2.817 ( -11.544 0.000 -7.756) 13.908 2.817 ( 11.544 0.000 -7.756) 13.908 2.879 ( -8.877 0.000 0.584) 8.896 2.879 ( 8.877 0.000 0.584) 8.896 3.188 ( -7.481 0.000 -0.474) 7.496 3.188 ( 7.481 0.000 -0.474) 7.496 3.749 ( -4.525 0.000 3.594) 5.778 3.749 ( 4.525 0.000 3.594) 5.778 5.683 ( -0.984 0.000 4.368) 4.477 5.683 ( 0.984 0.000 4.368) 4.477 9.970 ( -17.916 0.000 -0.024) 17.917 9.970 ( 17.916 0.000 -0.024) 17.917 10.692 ( -22.499 0.000 -0.271) 22.501 10.692 ( 22.499 0.000 -0.271) 22.501 13.576 ( -5.744 0.000 -3.156) 6.554 13.576 ( 5.744 0.000 -3.156) 6.554 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 1.979 1.979 11.853) 12.179 1.132 ( 11.071 11.071 14.903) 21.616 1.709 ( 22.196 22.196 7.125) 32.188 2.448 ( 1.619 1.619 -12.177) 12.390 2.558 ( 2.737 2.737 -11.505) 12.139 2.992 ( -3.937 -3.937 1.813) 5.855 3.456 ( -0.216 -0.216 1.305) 1.340 3.479 ( 1.722 1.722 5.993) 6.469 3.737 ( -3.164 -3.164 -4.455) 6.314 3.988 ( 7.284 7.284 -1.561) 10.419 4.333 ( 5.180 5.180 6.813) 10.004 5.501 ( -5.658 -5.658 0.825) 8.043 8.817 ( -2.792 -2.792 0.867) 4.043 9.498 ( -0.575 -0.575 0.101) 0.820 10.846 ( 58.276 58.276 -27.410) 86.853 12.135 ( -9.418 -9.418 -0.431) 13.326 12.393 ( 2.941 2.941 -2.343) 4.774 14.886 ( -26.349 -26.349 8.441) 38.207 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.17 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 12.010 7.374 -1.962) 14.229 1.481 ( 20.876 3.086 11.510) 24.037 2.152 ( 18.102 11.534 -2.787) 21.644 2.507 ( 4.027 0.249 -11.055) 11.769 2.592 ( 3.198 2.696 -0.788) 4.256 2.979 ( 1.219 2.127 4.019) 4.708 3.432 ( -1.875 3.192 3.002) 4.766 3.538 ( 3.660 0.099 1.388) 3.916 3.686 ( -1.786 -2.489 -6.010) 6.746 4.044 ( -1.139 16.086 -1.635) 16.209 4.579 ( 17.718 -3.509 7.172) 19.433 5.387 ( -4.731 -1.066 0.614) 4.889 8.896 ( 9.355 -15.288 0.860) 17.944 9.475 ( -1.311 -1.281 0.226) 1.847 11.717 ( 10.838 13.764 -1.013) 17.548 11.930 ( -7.737 -12.865 -1.473) 15.085 12.531 ( 18.387 19.246 -20.396) 33.533 14.341 ( -22.998 -8.025 6.029) 25.094 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.25 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 19.322 8.091 -10.622) 23.487 1.916 ( 21.081 0.875 8.884) 22.894 2.357 ( 4.416 1.489 -8.881) 10.029 2.609 ( 5.482 -0.557 -7.966) 9.686 2.741 ( 7.988 5.485 3.380) 10.262 3.017 ( 3.543 4.282 7.388) 9.245 3.372 ( -4.035 2.989 3.172) 5.939 3.565 ( -1.801 -2.395 0.210) 3.004 3.706 ( 3.595 2.563 -5.177) 6.804 3.980 ( -4.728 12.937 -4.780) 14.580 4.973 ( 19.832 -3.532 6.923) 21.300 5.344 ( 1.235 2.171 2.066) 3.241 9.160 ( 16.054 -20.072 0.490) 25.707 9.460 ( 0.301 -2.939 0.189) 2.960 11.441 ( -24.208 -8.971 6.587) 26.644 11.708 ( -16.843 -14.195 2.352) 22.153 13.058 ( 24.996 25.138 -21.228) 41.320 14.025 ( -8.875 5.906 1.834) 10.817 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.33 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 20.797 7.088 -12.580) 25.319 2.312 ( 17.611 0.021 6.420) 18.744 2.440 ( 4.767 0.380 -5.041) 6.948 2.678 ( -0.242 -0.405 0.815) 0.941 2.845 ( 5.091 4.135 -3.596) 7.480 3.108 ( 2.483 3.948 0.341) 4.677 3.274 ( -5.501 2.281 2.320) 6.391 3.524 ( -1.136 1.006 1.996) 2.507 3.734 ( -2.553 7.422 -0.089) 7.849 3.878 ( -3.996 3.210 -6.109) 7.974 5.343 ( 15.884 -2.576 6.201) 17.245 5.443 ( 7.858 3.525 2.948) 9.103 9.481 ( 7.577 -6.696 0.043) 10.112 9.551 ( 16.696 -19.465 0.023) 25.645 10.886 ( -28.515 -8.160 4.767) 30.040 11.325 ( -20.310 -19.181 0.262) 27.937 13.450 ( 14.136 22.017 -12.222) 28.878 13.919 ( -3.091 12.717 -0.149) 13.088 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.42 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.029 ( 17.714 4.704 -9.012) 20.424 2.494 ( -2.309 -1.277 0.538) 2.692 2.624 ( 10.161 0.118 -0.355) 10.167 2.677 ( 6.744 2.602 1.688) 7.423 2.952 ( 1.942 1.931 -3.999) 4.847 3.070 ( -4.852 4.827 -6.856) 9.687 3.170 ( -2.449 2.409 0.792) 3.525 3.470 ( -7.242 9.488 1.339) 12.011 3.679 ( 1.160 1.926 2.378) 3.272 3.822 ( -2.782 -0.450 0.031) 2.818 5.593 ( 8.509 -0.731 5.090) 9.942 5.611 ( 7.201 1.774 3.474) 8.189 9.635 ( 10.279 -4.518 -0.337) 11.233 9.972 ( 22.183 -23.308 -0.068) 32.177 10.342 ( -24.314 -6.493 1.718) 25.224 10.893 ( -22.189 -21.949 -0.193) 31.211 13.664 ( 7.687 20.161 -6.522) 22.541 13.862 ( -3.035 16.212 -1.526) 16.564 ======================= Grid point 357 (69/112) ======================= q-point: (-0.50 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.331 ( -11.847 1.574 -1.735) 12.076 2.331 ( 11.847 1.574 -1.735) 12.076 2.797 ( -6.102 -0.666 -5.415) 8.186 2.797 ( 6.102 -0.666 -5.415) 8.186 2.930 ( -6.600 3.877 -1.603) 7.820 2.930 ( 6.600 3.877 -1.603) 7.820 3.277 ( -9.727 7.893 -0.482) 12.536 3.277 ( 9.727 7.893 -0.482) 12.536 3.750 ( -4.165 0.144 3.048) 5.163 3.750 ( 4.165 0.144 3.048) 5.163 5.685 ( -0.410 0.385 4.152) 4.190 5.685 ( 0.410 0.385 4.152) 4.190 9.915 ( -17.438 -5.315 0.043) 18.230 9.915 ( 17.438 -5.315 0.043) 18.230 10.433 ( -22.911 -23.224 -0.202) 32.624 10.433 ( 22.911 -23.224 -0.202) 32.624 13.785 ( -4.672 18.472 -3.355) 19.347 13.785 ( 4.672 18.472 -3.355) 19.347 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 14.544 14.544 -7.316) 21.831 1.653 ( 13.449 13.449 10.842) 21.893 2.327 ( 4.622 4.622 -8.409) 10.651 2.541 ( 3.090 3.090 -11.072) 11.903 2.707 ( 8.512 8.512 5.600) 13.276 3.034 ( 3.123 3.123 6.714) 8.036 3.466 ( -1.453 -1.453 0.067) 2.055 3.548 ( 1.660 1.660 3.145) 3.925 3.686 ( 2.391 2.391 -9.130) 9.736 4.417 ( 13.184 13.184 -0.032) 18.645 4.490 ( 1.410 1.410 6.234) 6.545 5.374 ( 0.384 0.384 1.582) 1.673 8.699 ( -2.841 -2.841 1.735) 4.376 9.427 ( -2.921 -2.921 0.238) 4.138 11.568 ( -18.325 -18.325 -0.648) 25.924 11.749 ( -13.681 -13.681 10.607) 22.065 13.083 ( 30.302 30.302 -24.733) 49.479 14.205 ( -3.953 -3.953 2.116) 5.978 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.25 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 18.760 15.188 -9.829) 26.062 1.980 ( 17.517 5.709 9.202) 20.594 2.386 ( 2.560 1.510 -5.996) 6.692 2.629 ( 5.192 2.782 -9.013) 10.768 2.845 ( 3.859 3.960 2.407) 6.030 3.123 ( 5.362 5.548 6.833) 10.306 3.405 ( -3.434 0.011 1.685) 3.825 3.565 ( -0.312 2.308 1.352) 2.692 3.760 ( 3.956 2.464 -7.561) 8.882 4.289 ( -10.418 14.851 1.217) 18.181 4.888 ( 21.606 -3.129 3.802) 22.160 5.423 ( 4.678 5.716 2.440) 7.779 8.772 ( 9.203 -15.548 1.397) 18.121 9.377 ( -1.483 -4.740 0.095) 4.968 11.142 ( -23.522 -19.658 1.078) 30.674 11.342 ( -23.796 -21.317 6.909) 32.686 13.619 ( 21.532 27.295 -17.042) 38.718 14.186 ( 1.322 9.344 -0.001) 9.437 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( 18.226 13.162 -8.909) 24.183 2.319 ( 14.821 0.805 6.330) 16.136 2.459 ( 5.079 1.657 -3.404) 6.335 2.711 ( 1.842 3.773 -1.201) 4.367 2.918 ( 5.107 2.914 -2.000) 6.211 3.185 ( 0.061 2.175 -1.439) 2.608 3.339 ( -3.918 4.849 2.945) 6.895 3.571 ( 2.208 3.260 2.377) 4.600 3.817 ( 1.424 1.140 -3.445) 3.898 4.046 ( -13.280 11.061 -0.381) 17.287 5.291 ( 17.498 -1.500 4.041) 18.021 5.553 ( 7.342 7.144 2.869) 10.638 9.038 ( 16.387 -24.138 0.665) 29.183 9.387 ( 2.858 -6.329 -0.129) 6.945 10.635 ( -25.539 -16.921 2.500) 30.738 10.847 ( -24.557 -25.744 1.704) 35.619 13.956 ( 12.184 25.340 -10.671) 30.074 14.225 ( 1.912 16.185 -0.912) 16.323 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.42 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( 13.243 8.213 -3.903) 16.064 2.470 ( -0.274 -0.852 2.881) 3.017 2.651 ( 12.071 2.854 -3.038) 12.771 2.746 ( 3.837 4.376 0.964) 5.899 2.996 ( -0.407 2.565 -3.463) 4.328 3.210 ( -8.211 6.851 -2.262) 10.930 3.227 ( 7.173 3.987 -1.526) 8.347 3.648 ( 3.159 5.504 4.270) 7.649 3.767 ( -12.633 7.279 -1.073) 14.620 3.816 ( -1.574 0.497 -0.218) 1.665 5.578 ( 10.521 0.163 3.840) 11.201 5.683 ( 4.582 5.104 3.178) 7.559 9.415 ( 20.413 -28.740 0.069) 35.251 9.507 ( 9.297 -8.035 -0.143) 12.288 10.147 ( -21.934 -12.943 1.405) 25.506 10.349 ( -24.459 -29.272 0.057) 38.146 14.136 ( 6.168 24.226 -6.520) 25.835 14.247 ( 0.040 20.115 -2.032) 20.217 ======================= Grid point 370 (74/112) ======================= q-point: (-0.50 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( -7.833 2.790 1.575) 8.463 2.377 ( 7.833 2.790 1.575) 8.463 2.815 ( -2.958 2.689 -3.929) 5.605 2.815 ( 2.958 2.689 -3.929) 5.605 3.021 ( -7.892 5.031 -2.447) 9.674 3.021 ( 7.892 5.031 -2.447) 9.674 3.458 ( -13.511 8.628 -0.415) 16.036 3.458 ( 13.511 8.628 -0.415) 16.036 3.761 ( -3.733 1.139 1.941) 4.359 3.761 ( 3.733 1.139 1.941) 4.359 5.710 ( -2.385 2.357 3.509) 4.854 5.710 ( 2.385 2.357 3.509) 4.854 9.759 ( -15.519 -10.059 0.243) 18.495 9.759 ( 15.519 -10.059 0.243) 18.495 9.865 ( -22.676 -30.346 -0.124) 37.882 9.865 ( 22.676 -30.346 -0.124) 37.882 14.222 ( -2.587 22.665 -3.821) 23.130 14.222 ( 2.587 22.665 -3.821) 23.130 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( 18.148 18.148 -8.261) 26.962 2.139 ( 9.530 9.530 8.546) 15.958 2.428 ( 2.849 2.849 -3.363) 5.248 2.725 ( 6.443 6.443 -8.716) 12.609 2.892 ( 1.240 1.240 3.223) 3.669 3.199 ( 1.074 1.074 1.000) 1.819 3.423 ( 2.694 2.694 4.977) 6.268 3.613 ( 1.526 1.526 1.408) 2.576 3.799 ( 1.418 1.418 -7.463) 7.728 4.407 ( -5.030 -5.030 5.128) 8.769 4.990 ( 14.322 14.322 0.252) 20.256 5.566 ( 7.864 7.864 2.590) 11.419 8.579 ( -3.241 -3.241 1.321) 4.770 9.289 ( -3.444 -3.444 -0.042) 4.871 10.684 ( -24.526 -24.526 -0.421) 34.687 10.871 ( -24.495 -24.495 5.976) 35.153 14.101 ( 19.743 19.743 -12.214) 30.476 14.379 ( 9.092 9.092 -1.221) 12.916 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.33 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.140 ( 13.324 15.274 -3.460) 20.562 2.348 ( 10.150 2.030 5.497) 11.720 2.518 ( 7.180 4.676 -3.423) 9.227 2.829 ( 1.827 7.518 -0.717) 7.770 2.964 ( 7.355 1.874 -1.602) 7.757 3.187 ( -0.807 -1.177 -1.838) 2.327 3.466 ( -0.886 6.774 3.311) 7.592 3.637 ( 2.227 2.691 1.501) 3.802 3.821 ( 0.649 -0.470 -4.327) 4.401 4.202 ( -12.931 2.557 3.240) 13.574 5.332 ( 16.846 6.370 1.220) 18.051 5.719 ( 6.613 8.664 2.769) 11.246 8.630 ( 7.828 -15.043 0.580) 16.968 9.257 ( 0.647 -6.082 -0.115) 6.117 10.185 ( -24.013 -26.076 -0.104) 35.448 10.364 ( -25.214 -21.867 3.281) 33.537 14.417 ( 11.677 19.513 -8.452) 24.260 14.538 ( 6.419 14.137 -2.168) 15.676 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.42 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.332 ( 6.639 7.445 1.978) 10.169 2.464 ( 1.252 0.263 4.131) 4.325 2.757 ( 13.780 7.975 -5.245) 16.763 2.856 ( 2.112 6.393 1.414) 6.880 3.055 ( 0.072 3.210 -2.983) 4.382 3.257 ( 5.159 1.183 0.349) 5.305 3.388 ( -2.086 8.330 -2.995) 9.094 3.711 ( 3.863 1.636 1.692) 4.524 3.808 ( -2.953 0.061 -0.417) 2.983 3.930 ( -12.340 5.296 1.515) 13.514 5.625 ( 11.565 4.783 2.033) 12.679 5.812 ( 2.104 7.287 2.807) 8.087 8.878 ( 16.135 -22.951 0.012) 28.055 9.327 ( 6.466 -9.462 0.015) 11.460 9.718 ( -22.487 -27.902 -0.147) 35.836 9.878 ( -21.527 -17.180 1.581) 27.587 14.588 ( 5.524 19.601 -5.989) 21.227 14.633 ( 2.853 17.310 -3.154) 17.825 ======================= Grid point 383 (78/112) ======================= q-point: (-0.50 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( -3.524 2.698 3.786) 5.834 2.434 ( 3.524 2.698 3.786) 5.834 2.904 ( -0.991 5.745 -1.464) 6.011 2.904 ( 0.991 5.745 -1.464) 6.011 3.135 ( -9.624 6.380 -2.964) 11.921 3.135 ( 9.624 6.380 -2.964) 11.921 3.584 ( -13.789 3.427 -1.441) 14.282 3.584 ( 13.789 3.427 -1.441) 14.282 3.802 ( -3.392 2.729 2.060) 4.817 3.802 ( 3.392 2.729 2.060) 4.817 5.789 ( -4.534 5.502 2.548) 7.572 5.789 ( 4.534 5.502 2.548) 7.572 9.265 ( -21.491 -27.191 -0.133) 34.659 9.265 ( 21.491 -27.191 -0.133) 34.659 9.526 ( -13.284 -12.976 0.498) 18.577 9.526 ( 13.284 -12.976 0.498) 18.577 14.653 ( -0.986 19.040 -4.359) 19.558 14.653 ( 0.986 19.040 -4.359) 19.558 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.389 ( 6.689 6.689 3.438) 10.065 2.399 ( 3.837 3.837 4.640) 7.139 2.687 ( 12.556 12.556 -6.391) 18.872 2.955 ( 2.555 2.555 3.213) 4.836 3.051 ( 8.637 8.637 -4.211) 12.920 3.162 ( -0.667 -0.667 -1.896) 2.118 3.580 ( 3.015 3.015 3.398) 5.452 3.668 ( 1.143 1.143 0.571) 1.714 3.810 ( -0.372 -0.372 -3.867) 3.903 4.145 ( -7.057 -7.057 3.688) 10.639 5.532 ( 11.987 11.987 0.294) 16.954 5.877 ( 6.381 6.381 2.639) 9.402 8.450 ( -2.582 -2.582 0.078) 3.652 9.158 ( -3.264 -3.264 -0.017) 4.616 9.660 ( -24.728 -24.728 -0.176) 34.971 9.925 ( -21.371 -21.371 2.420) 30.320 14.737 ( 12.082 12.082 -5.905) 18.078 14.784 ( 9.916 9.916 -4.075) 14.604 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.42 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.447 ( 2.282 3.881 4.019) 6.035 2.479 ( 1.687 1.121 4.431) 4.872 2.952 ( 9.485 9.281 -1.295) 13.333 2.996 ( 3.104 7.162 0.262) 7.810 3.136 ( 2.245 5.672 -3.285) 6.929 3.281 ( 9.308 1.708 -1.727) 9.620 3.546 ( -3.609 7.082 -0.506) 7.965 3.720 ( 1.402 -0.800 0.011) 1.614 3.800 ( -0.386 -1.086 -0.713) 1.355 3.970 ( -8.737 -0.969 3.206) 9.357 5.765 ( 10.139 8.397 0.807) 13.189 5.958 ( 1.218 6.494 2.275) 6.988 8.520 ( 9.102 -11.801 -0.287) 14.906 9.141 ( 1.906 -8.434 0.286) 8.651 9.194 ( -21.349 -22.980 -0.248) 31.368 9.524 ( -17.265 -17.511 1.611) 24.644 14.916 ( 5.781 12.637 -4.470) 14.598 14.934 ( 4.795 12.171 -5.272) 14.104 ======================= Grid point 396 (81/112) ======================= q-point: (-0.50 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( -1.023 1.982 4.052) 4.625 2.482 ( 1.023 1.982 4.052) 4.625 3.024 ( -1.598 5.536 0.911) 5.833 3.024 ( 1.598 5.536 0.911) 5.833 3.285 ( -8.331 8.158 -2.708) 11.970 3.285 ( 8.331 8.158 -2.708) 11.970 3.615 ( -9.185 0.469 -2.722) 9.591 3.615 ( 9.185 0.469 -2.722) 9.591 3.845 ( -3.939 0.911 2.925) 4.990 3.845 ( 3.939 0.911 2.925) 4.990 5.921 ( -4.880 6.907 1.602) 8.607 5.921 ( 4.880 6.907 1.602) 8.607 8.796 ( -17.321 -18.596 -0.330) 25.415 8.796 ( 17.321 -18.596 -0.330) 25.415 9.252 ( -9.317 -13.411 0.856) 16.352 9.252 ( 9.317 -13.411 0.856) 16.352 14.978 ( -0.454 12.914 -4.851) 13.803 14.978 ( 0.454 12.914 -4.851) 13.803 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.42 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.498 ( 1.385 1.385 3.291) 3.830 2.504 ( 1.125 1.125 4.326) 4.609 3.073 ( 3.499 3.499 2.417) 5.507 3.105 ( 2.608 2.608 0.843) 3.784 3.310 ( 9.364 9.364 -4.102) 13.864 3.349 ( 5.409 5.409 -2.964) 8.203 3.637 ( -0.531 -0.531 0.363) 0.835 3.704 ( 0.631 0.631 0.258) 0.929 3.767 ( -0.939 -0.939 -1.185) 1.780 3.916 ( -3.750 -3.750 3.668) 6.449 5.933 ( 7.443 7.443 0.577) 10.542 6.052 ( 2.363 2.363 1.632) 3.719 8.407 ( 0.480 0.480 -0.548) 0.872 8.794 ( -16.513 -16.513 -0.494) 23.358 9.010 ( -3.812 -3.812 0.706) 5.436 9.199 ( -13.493 -13.493 1.587) 19.148 15.107 ( 6.313 6.313 -4.400) 9.954 15.118 ( 5.873 5.873 -5.820) 10.141 ======================= Grid point 409 (83/112) ======================= q-point: (-0.50 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( -0.193 1.073 3.505) 3.671 2.514 ( 0.193 1.073 3.505) 3.671 3.117 ( -0.953 3.484 1.634) 3.964 3.117 ( 0.953 3.484 1.634) 3.964 3.427 ( -2.018 4.447 -2.420) 5.450 3.427 ( 2.018 4.447 -2.420) 5.450 3.641 ( -4.034 3.133 -1.658) 5.370 3.641 ( 4.034 3.133 -1.658) 5.370 3.831 ( -4.572 -2.283 2.757) 5.807 3.831 ( 4.572 -2.283 2.757) 5.807 6.044 ( -3.116 4.714 0.980) 5.735 6.044 ( 3.116 4.714 0.980) 5.735 8.521 ( -10.118 -8.544 -0.641) 13.258 8.521 ( 10.118 -8.544 -0.641) 13.258 9.012 ( -4.524 -9.337 1.247) 10.450 9.012 ( 4.524 -9.337 1.247) 10.450 15.174 ( -0.320 6.387 -5.203) 8.244 15.174 ( 0.320 6.387 -5.203) 8.244 ======================= Grid point 428 (84/112) ======================= q-point: (-0.50 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( 0.000 0.000 3.187) 3.187 2.525 ( 0.000 0.000 3.187) 3.187 3.155 ( 0.000 0.000 1.764) 1.764 3.155 ( 0.000 0.000 1.764) 1.764 3.461 ( 0.000 0.000 -3.071) 3.071 3.461 ( 0.000 0.000 -3.071) 3.071 3.718 ( 0.000 0.000 0.156) 0.156 3.718 ( 0.000 0.000 0.156) 0.156 3.774 ( -0.000 -0.000 2.195) 2.195 3.774 ( 0.000 0.000 2.195) 2.195 6.094 ( 0.000 0.000 0.771) 0.771 6.094 ( 0.000 0.000 0.771) 0.771 8.438 ( 0.000 0.000 -0.839) 0.839 8.438 ( 0.000 0.000 -0.839) 0.839 8.911 ( 0.000 0.000 1.467) 1.467 8.911 ( 0.000 0.000 1.467) 1.467 15.238 ( 0.000 0.000 -5.332) 5.332 15.238 ( 0.000 0.000 -5.332) 5.332 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( -0.000 0.000 9.342) 9.342 1.174 ( -0.000 0.000 9.342) 9.342 1.324 ( -0.000 -0.000 9.475) 9.475 2.204 ( 0.000 0.000 -7.078) 7.078 2.204 ( 0.000 0.000 -7.078) 7.078 3.093 ( -0.000 0.000 -6.712) 6.712 3.553 ( -0.000 0.000 3.923) 3.923 3.553 ( 0.000 0.000 3.923) 3.923 3.791 ( 0.000 0.000 -2.196) 2.196 3.791 ( -0.000 0.000 -2.196) 2.196 4.197 ( 0.000 0.000 0.110) 0.110 5.785 ( -0.000 -0.000 1.455) 1.455 8.888 ( -0.000 -0.000 0.109) 0.109 8.888 ( -0.000 -0.000 0.109) 0.109 9.499 ( -0.000 0.000 -0.058) 0.058 12.322 ( 0.000 0.000 -0.099) 0.099 12.322 ( -0.000 0.000 -0.099) 0.099 15.624 ( 0.000 0.000 0.022) 0.022 ======================= Grid point 508 (86/112) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -11.414 0.000 14.917) 18.783 1.327 ( 14.025 0.000 8.576) 16.439 1.487 ( 19.189 0.000 -3.658) 19.535 2.233 ( 2.811 0.000 -7.120) 7.655 2.346 ( 11.112 0.000 -2.737) 11.444 3.001 ( -5.218 0.000 -3.693) 6.393 3.536 ( -1.682 0.000 3.642) 4.011 3.571 ( 0.619 0.000 4.427) 4.470 3.752 ( -2.532 0.000 -3.872) 4.626 3.775 ( -1.590 0.000 -1.965) 2.528 4.362 ( 14.438 0.000 1.238) 14.491 5.604 ( -12.319 0.000 1.089) 12.367 8.950 ( 6.018 0.000 0.088) 6.019 9.475 ( 2.568 0.000 -0.389) 2.598 9.788 ( 68.535 0.000 -5.262) 68.737 12.270 ( -5.108 0.000 -0.099) 5.109 12.311 ( -1.823 0.000 -0.256) 1.841 15.265 ( -32.079 0.000 1.399) 32.109 ======================= Grid point 509 (87/112) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -4.412 0.000 4.431) 6.253 1.682 ( 19.686 0.000 7.567) 21.090 1.900 ( 18.131 0.000 -5.973) 19.090 2.316 ( 5.347 0.000 -7.284) 9.036 2.571 ( 10.507 0.000 2.811) 10.876 2.992 ( 4.546 0.000 0.105) 4.547 3.485 ( -3.395 0.000 2.881) 4.453 3.572 ( 0.177 0.000 3.343) 3.348 3.707 ( -2.075 0.000 -5.536) 5.912 3.726 ( -3.226 0.000 -1.358) 3.500 4.719 ( 19.602 0.000 2.656) 19.781 5.405 ( -6.657 0.000 0.219) 6.661 9.130 ( 11.713 0.000 0.033) 11.713 9.476 ( -0.283 0.000 0.036) 0.285 11.241 ( 64.391 0.000 -5.365) 64.615 12.117 ( -10.016 0.000 -0.099) 10.016 12.195 ( -10.878 0.000 -2.669) 11.200 14.530 ( -34.923 0.000 1.941) 34.977 ======================= Grid point 510 (88/112) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 12.705 0.000 -4.241) 13.394 2.087 ( 19.515 0.000 7.353) 20.854 2.177 ( 10.031 0.000 -4.860) 11.147 2.447 ( 7.509 0.000 -7.702) 10.757 2.753 ( 6.508 0.000 2.562) 6.994 3.099 ( 2.713 0.000 4.508) 5.261 3.399 ( -5.064 0.000 1.872) 5.399 3.612 ( 3.810 0.000 -0.373) 3.828 3.643 ( -4.964 0.000 -0.604) 5.001 3.676 ( 0.086 0.000 -5.105) 5.106 5.119 ( 19.118 0.000 3.066) 19.362 5.347 ( 1.213 0.000 0.510) 1.316 9.419 ( 16.643 0.000 -0.032) 16.643 9.480 ( 0.948 0.000 0.090) 0.953 11.701 ( -25.985 0.000 8.097) 27.217 11.867 ( -14.498 0.000 -0.102) 14.498 12.392 ( 38.055 0.000 -13.075) 40.239 13.996 ( -17.152 0.000 0.638) 17.164 ======================= Grid point 511 (89/112) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 21.878 0.000 -6.245) 22.752 2.348 ( 7.462 0.000 -2.605) 7.904 2.451 ( 15.849 0.000 7.557) 17.558 2.621 ( 9.851 0.000 -8.057) 12.726 2.809 ( -1.205 0.000 4.269) 4.436 3.041 ( -7.703 0.000 -2.472) 8.090 3.281 ( -6.388 0.000 0.918) 6.453 3.524 ( -6.849 0.000 0.004) 6.849 3.662 ( 2.300 0.000 2.090) 3.108 3.760 ( 5.311 0.000 -3.546) 6.386 5.450 ( 9.077 0.000 1.503) 9.201 5.469 ( 13.968 0.000 2.380) 14.169 9.530 ( 4.395 0.000 -0.020) 4.395 9.797 ( 20.297 0.000 -0.084) 20.297 11.060 ( -33.136 0.000 3.020) 33.273 11.533 ( -18.287 0.000 -0.108) 18.287 13.003 ( 22.163 0.000 -5.846) 22.921 13.773 ( -6.904 0.000 -0.200) 6.907 ======================= Grid point 512 (90/112) ======================= q-point: ( 0.42 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 23.386 0.000 -4.787) 23.871 2.472 ( 2.622 0.000 -1.487) 3.014 2.702 ( -7.916 0.000 5.854) 9.845 2.714 ( 10.410 0.000 3.484) 10.978 2.840 ( 10.238 0.000 -3.747) 10.902 2.856 ( -8.588 0.000 -8.646) 12.186 3.152 ( -5.403 0.000 0.237) 5.408 3.365 ( -8.745 0.000 0.199) 8.747 3.727 ( 3.789 0.000 2.381) 4.475 3.821 ( 0.672 0.000 -0.587) 0.892 5.638 ( 8.450 0.000 1.530) 8.587 5.691 ( 7.114 0.000 2.261) 7.465 9.676 ( 10.515 0.000 -0.158) 10.516 10.231 ( 22.289 0.000 -0.113) 22.290 10.438 ( -27.336 0.000 0.947) 27.352 11.132 ( -21.067 0.000 -0.116) 21.067 13.337 ( 12.026 0.000 -2.859) 12.361 13.656 ( -5.554 0.000 -0.713) 5.600 ======================= Grid point 513 (91/112) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( -19.510 0.000 -1.543) 19.571 2.264 ( 19.510 0.000 -1.543) 19.571 2.708 ( -6.146 0.000 -3.055) 6.863 2.708 ( 6.146 0.000 -3.055) 6.863 2.888 ( -6.065 0.000 0.273) 6.071 2.888 ( 6.065 0.000 0.273) 6.071 3.181 ( -8.409 0.000 -0.224) 8.412 3.181 ( 8.409 0.000 -0.224) 8.412 3.797 ( -2.697 0.000 1.279) 2.984 3.797 ( 2.697 0.000 1.279) 2.984 5.747 ( -1.628 0.000 1.860) 2.472 5.747 ( 1.628 0.000 1.860) 2.472 9.970 ( -18.692 0.000 0.024) 18.692 9.970 ( 18.692 0.000 0.024) 18.692 10.688 ( -22.499 0.000 -0.121) 22.500 10.688 ( 22.499 0.000 -0.121) 22.500 13.528 ( -7.398 0.000 -1.423) 7.534 13.528 ( 7.398 0.000 -1.423) 7.534 ======================= Grid point 521 (92/112) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( -7.687 -7.687 9.766) 14.614 1.376 ( 9.334 9.334 8.196) 15.537 1.720 ( 16.787 16.787 -3.794) 24.042 2.244 ( 1.793 1.793 -7.056) 7.498 2.458 ( 8.848 8.848 -0.145) 12.514 2.974 ( -0.559 -0.559 -2.051) 2.198 3.525 ( -2.264 -2.264 5.143) 6.058 3.565 ( 0.478 0.478 2.489) 2.580 3.638 ( -3.889 -3.889 -5.549) 7.813 3.961 ( 8.237 8.237 -0.902) 11.684 4.411 ( 6.449 6.449 1.745) 9.286 5.519 ( -6.702 -6.702 0.666) 9.501 8.830 ( -2.404 -2.404 0.385) 3.421 9.500 ( -0.450 -0.450 0.045) 0.638 10.525 ( 58.621 58.621 -7.342) 83.227 12.128 ( -9.541 -9.541 -0.192) 13.494 12.369 ( 0.386 0.386 -0.543) 0.770 14.976 ( -25.582 -25.582 1.894) 36.227 ======================= Grid point 522 (93/112) ======================= q-point: ( 0.17 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 0.585 1.586 1.688) 2.388 1.682 ( 18.942 3.254 7.185) 20.518 2.033 ( 12.461 9.052 -5.168) 16.246 2.310 ( 4.676 0.072 -7.337) 8.701 2.648 ( 9.252 6.422 3.208) 11.711 3.039 ( 6.600 4.915 1.561) 8.376 3.479 ( -2.252 -0.813 2.753) 3.649 3.558 ( -0.937 -1.299 -2.408) 2.892 3.589 ( -1.053 -2.256 -1.346) 2.831 4.019 ( -2.086 18.721 -0.793) 18.853 4.673 ( 18.095 -4.435 2.439) 18.789 5.397 ( -4.298 -0.595 0.323) 4.351 8.909 ( 9.137 -14.308 0.401) 16.981 9.478 ( -1.253 -1.200 0.100) 1.738 11.709 ( 47.839 35.983 0.090) 59.861 11.900 ( -11.256 -13.658 -1.254) 17.743 12.272 ( -8.675 1.379 -6.380) 10.857 14.410 ( -25.585 -9.981 1.520) 27.504 ======================= Grid point 523 (94/112) ======================= q-point: ( 0.25 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 14.757 8.095 -4.424) 17.403 2.083 ( 19.419 1.382 6.503) 20.526 2.229 ( 8.023 3.527 -2.684) 9.166 2.431 ( 7.240 -0.901 -8.097) 10.899 2.802 ( 5.234 4.032 1.893) 6.873 3.152 ( 1.817 4.712 4.979) 7.092 3.412 ( -4.275 1.114 0.968) 4.523 3.549 ( -0.222 -2.149 -2.142) 3.042 3.624 ( 5.448 0.903 -1.761) 5.796 3.922 ( -6.701 16.846 -1.415) 18.185 5.069 ( 19.591 -4.873 2.616) 20.356 5.372 ( 2.287 2.634 0.765) 3.571 9.168 ( 15.783 -19.306 0.246) 24.938 9.463 ( 0.167 -2.966 0.084) 2.972 11.533 ( -22.691 -15.168 2.179) 27.381 11.786 ( -23.128 -9.247 4.314) 25.279 12.718 ( 34.575 28.043 -11.196) 45.904 14.045 ( -10.624 4.934 0.405) 11.721 ======================= Grid point 524 (95/112) ======================= q-point: ( 0.33 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 21.549 9.123 -5.568) 24.054 2.359 ( 7.355 1.126 -2.097) 7.730 2.457 ( 14.075 0.345 7.565) 15.983 2.605 ( 9.788 -0.432 -6.999) 12.041 2.851 ( 0.014 3.269 2.241) 3.964 3.083 ( -7.434 3.720 -1.908) 8.529 3.305 ( -6.295 2.241 0.841) 6.735 3.568 ( 1.100 2.721 1.787) 3.436 3.736 ( 1.302 4.210 0.509) 4.436 3.784 ( -3.088 6.327 -3.310) 7.779 5.430 ( 15.355 -3.495 2.408) 15.931 5.487 ( 8.266 3.527 1.252) 9.073 9.482 ( 6.864 -6.081 0.029) 9.170 9.551 ( 16.940 -19.666 0.026) 25.956 10.962 ( -30.970 -9.701 2.307) 32.536 11.332 ( -21.497 -18.259 0.322) 28.206 13.264 ( 19.877 22.763 -5.612) 30.737 13.914 ( -4.016 12.500 -0.213) 13.131 ======================= Grid point 525 (96/112) ======================= q-point: ( 0.42 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( 22.090 7.394 -3.974) 23.631 2.475 ( 2.445 0.357 -1.162) 2.731 2.665 ( 3.942 -2.211 2.855) 5.346 2.721 ( 0.610 0.987 2.192) 2.480 2.871 ( -0.073 2.745 -3.838) 4.719 2.952 ( 0.624 7.934 -3.893) 8.860 3.181 ( -4.075 2.570 0.305) 4.827 3.483 ( -9.347 10.548 0.219) 14.095 3.727 ( 2.822 0.026 1.873) 3.388 3.815 ( 0.554 -0.557 -0.547) 0.957 5.659 ( 7.433 2.103 1.559) 7.881 5.671 ( 8.021 -1.762 2.045) 8.463 9.630 ( 10.224 -4.460 -0.142) 11.155 9.971 ( 22.127 -23.097 -0.007) 31.985 10.369 ( -26.288 -6.694 0.833) 27.140 10.890 ( -22.305 -21.846 -0.080) 31.222 13.565 ( 10.841 20.041 -2.915) 22.971 13.838 ( -4.075 16.055 -0.736) 16.580 ======================= Grid point 526 (97/112) ======================= q-point: (-0.50 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( -17.239 3.929 -0.715) 17.695 2.306 ( 17.239 3.929 -0.715) 17.695 2.705 ( -4.232 0.262 -2.853) 5.111 2.705 ( 4.232 0.262 -2.853) 5.111 2.920 ( -6.011 2.902 -0.035) 6.675 2.920 ( 6.011 2.902 -0.035) 6.675 3.270 ( -10.421 7.940 -0.213) 13.102 3.270 ( 10.421 7.940 -0.213) 13.102 3.791 ( -2.601 -0.521 1.087) 2.867 3.791 ( 2.601 -0.521 1.087) 2.867 5.746 ( -0.561 0.084 1.776) 1.865 5.746 ( 0.561 0.084 1.776) 1.865 9.916 ( -18.194 -5.221 0.050) 18.928 9.916 ( 18.194 -5.221 0.050) 18.928 10.430 ( -22.877 -23.147 -0.094) 32.545 10.430 ( 22.877 -23.147 -0.094) 32.545 13.734 ( -6.371 18.202 -1.508) 19.343 13.734 ( 6.371 18.202 -1.508) 19.343 ======================= Grid point 535 (98/112) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 10.360 10.360 -2.561) 14.873 1.856 ( 13.289 13.289 8.138) 20.480 2.187 ( 6.053 6.053 -4.423) 9.635 2.337 ( 2.847 2.847 -8.104) 9.048 2.787 ( 6.443 6.443 2.225) 9.379 3.175 ( 6.951 6.951 6.054) 11.545 3.466 ( -1.088 -1.088 0.072) 1.540 3.525 ( 0.468 0.468 -6.324) 6.358 3.592 ( 0.863 0.863 1.182) 1.699 4.417 ( 13.487 13.487 -0.011) 19.074 4.573 ( 0.909 0.909 2.183) 2.534 5.397 ( 1.102 1.102 0.649) 1.688 8.725 ( -2.698 -2.698 0.770) 3.893 9.431 ( -2.974 -2.974 0.106) 4.207 11.558 ( -18.327 -18.327 -0.288) 25.920 11.966 ( -16.681 -16.681 9.550) 25.450 12.668 ( 37.715 37.715 -14.968) 55.398 14.231 ( -5.731 -5.731 0.630) 8.129 ======================= Grid point 536 (99/112) ======================= q-point: ( 0.25 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 17.951 15.840 -4.397) 24.341 2.170 ( 16.005 6.902 9.116) 19.670 2.298 ( 5.479 3.441 -1.963) 6.761 2.435 ( 7.171 1.853 -9.913) 12.374 2.885 ( 3.052 3.684 1.234) 4.941 3.236 ( -1.824 1.828 3.794) 4.589 3.448 ( -0.384 3.094 2.800) 4.190 3.558 ( 0.938 2.838 -2.990) 4.228 3.647 ( 5.625 0.940 -2.502) 6.228 4.303 ( -11.625 18.586 0.337) 21.925 4.943 ( 21.923 -6.080 1.547) 22.803 5.459 ( 5.172 5.926 1.026) 7.932 8.793 ( 8.704 -15.197 0.630) 17.524 9.379 ( -1.636 -4.838 0.042) 5.107 11.150 ( -22.000 -21.657 0.049) 30.871 11.467 ( -29.019 -21.498 4.309) 36.371 13.350 ( 27.727 31.061 -8.371) 42.469 14.188 ( 0.598 8.662 0.104) 8.683 ======================= Grid point 537 (100/112) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 20.382 16.250 -4.006) 26.373 2.397 ( 6.104 2.606 -0.886) 6.696 2.458 ( 9.925 -0.140 5.384) 11.292 2.640 ( 11.797 4.224 -4.955) 13.474 2.918 ( 0.746 3.130 1.013) 3.373 3.155 ( -4.449 2.227 -1.184) 5.114 3.378 ( -6.618 5.278 0.984) 8.522 3.617 ( 4.631 2.332 1.778) 5.481 3.758 ( 4.265 0.240 -2.109) 4.764 4.041 ( -13.920 14.147 -0.145) 19.847 5.349 ( 17.509 -3.391 1.649) 17.910 5.596 ( 7.605 7.086 1.264) 10.471 9.049 ( 15.870 -23.971 0.308) 28.750 9.385 ( 2.720 -6.325 -0.053) 6.885 10.667 ( -25.237 -19.586 0.781) 31.955 10.881 ( -27.608 -23.958 1.259) 36.576 13.790 ( 16.241 26.552 -5.032) 31.529 14.214 ( 1.198 15.792 -0.281) 15.840 ======================= Grid point 538 (101/112) ======================= q-point: ( 0.42 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( 18.132 12.741 -1.845) 22.237 2.490 ( 1.993 1.175 -0.255) 2.328 2.635 ( 7.498 -0.341 0.647) 7.534 2.774 ( 0.373 4.323 1.380) 4.553 2.935 ( 0.107 3.401 -2.284) 4.098 3.140 ( 0.291 9.985 -2.300) 10.251 3.236 ( -1.204 2.350 0.411) 2.672 3.712 ( 3.250 4.502 1.984) 5.897 3.750 ( -13.464 8.018 -0.495) 15.678 3.808 ( 0.580 0.252 -0.506) 0.810 5.635 ( 10.348 -1.025 1.618) 10.524 5.731 ( 4.802 4.907 1.406) 7.008 9.416 ( 19.954 -28.463 0.026) 34.761 9.505 ( 9.569 -8.148 -0.040) 12.568 10.168 ( -22.917 -13.523 0.621) 26.617 10.351 ( -25.037 -28.751 0.063) 38.125 14.036 ( 8.735 24.214 -2.994) 25.915 14.218 ( -1.087 19.723 -0.854) 19.771 ======================= Grid point 539 (102/112) ======================= q-point: (-0.50 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.407 ( -10.583 5.359 1.119) 11.915 2.407 ( 10.583 5.359 1.119) 11.915 2.742 ( -3.184 3.955 -2.572) 5.692 2.742 ( 3.184 3.955 -2.572) 5.692 2.996 ( -7.329 4.390 -0.454) 8.555 2.996 ( 7.329 4.390 -0.454) 8.555 3.450 ( -14.302 8.369 -0.255) 16.572 3.450 ( 14.302 8.369 -0.255) 16.572 3.787 ( -2.453 0.650 0.724) 2.639 3.787 ( 2.453 0.650 0.724) 2.639 5.762 ( -2.168 1.764 1.522) 3.182 5.762 ( 2.168 1.764 1.522) 3.182 9.763 ( -16.591 -9.748 0.153) 19.244 9.763 ( 16.591 -9.748 0.153) 19.244 9.862 ( -22.878 -30.457 -0.086) 38.092 9.862 ( 22.878 -30.457 -0.086) 38.092 14.165 ( -4.271 22.276 -1.710) 22.746 14.165 ( 4.271 22.276 -1.710) 22.746 ======================= Grid point 549 (103/112) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 19.846 19.846 -3.769) 28.319 2.322 ( 6.862 6.862 9.719) 13.734 2.376 ( 4.296 4.296 -1.531) 6.266 2.541 ( 9.339 9.339 -9.729) 16.404 2.943 ( 2.030 2.030 1.531) 3.254 3.214 ( -2.973 -2.973 0.487) 4.233 3.532 ( 3.891 3.891 6.056) 8.183 3.633 ( 1.113 1.113 0.543) 1.665 3.658 ( 3.008 3.008 -6.936) 8.137 4.476 ( -5.350 -5.350 1.846) 7.788 4.994 ( 14.318 14.318 0.113) 20.249 5.605 ( 8.005 8.005 1.137) 11.377 8.599 ( -3.661 -3.661 0.585) 5.210 9.288 ( -3.536 -3.536 -0.017) 5.001 10.678 ( -24.386 -24.386 -0.187) 34.488 10.965 ( -26.785 -26.785 2.883) 37.990 13.905 ( 22.996 22.996 -6.081) 33.085 14.369 ( 8.567 8.567 -0.114) 12.116 ======================= Grid point 550 (104/112) ======================= q-point: ( 0.33 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( 18.478 19.861 -2.017) 27.203 2.448 ( 5.664 1.475 3.383) 6.761 2.473 ( 6.049 2.680 -0.769) 6.661 2.775 ( 11.220 8.846 -3.091) 14.618 2.974 ( 1.423 2.300 1.221) 2.967 3.159 ( -1.028 -1.245 -0.829) 1.815 3.513 ( -6.000 7.464 1.404) 9.679 3.664 ( 3.647 2.148 1.161) 4.389 3.750 ( 4.095 -1.174 -2.525) 4.953 4.245 ( -14.322 4.053 1.134) 14.928 5.350 ( 17.596 4.782 0.547) 18.243 5.760 ( 6.731 8.598 1.231) 10.988 8.639 ( 7.268 -15.333 0.259) 16.970 9.255 ( 0.649 -6.056 -0.049) 6.091 10.183 ( -23.907 -26.377 -0.071) 35.600 10.414 ( -26.936 -22.361 1.541) 35.042 14.278 ( 14.065 20.867 -4.322) 25.533 14.517 ( 5.673 13.460 -0.479) 14.615 ======================= Grid point 551 (105/112) ======================= q-point: ( 0.42 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.370 ( 9.555 11.591 1.408) 15.088 2.519 ( 1.395 1.585 1.265) 2.462 2.677 ( 13.053 5.721 -2.316) 14.439 2.891 ( 1.028 6.949 1.617) 7.208 3.004 ( 0.855 3.340 -1.945) 3.959 3.257 ( 8.312 0.284 -0.136) 8.318 3.349 ( -7.029 9.913 -1.000) 12.193 3.722 ( 0.357 -0.283 -0.097) 0.466 3.809 ( 1.639 0.222 0.221) 1.669 3.953 ( -12.901 7.022 0.688) 14.704 5.656 ( 12.035 3.565 0.898) 12.584 5.854 ( 2.018 6.947 1.245) 7.340 8.878 ( 15.883 -23.126 0.008) 28.055 9.327 ( 6.679 -9.304 0.010) 11.453 9.716 ( -22.516 -27.999 -0.068) 35.929 9.902 ( -22.565 -17.115 0.716) 28.330 14.491 ( 7.296 19.847 -2.998) 21.357 14.593 ( 1.762 16.618 -1.099) 16.748 ======================= Grid point 552 (106/112) ======================= q-point: (-0.50 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.497 ( -3.616 3.303 2.049) 5.309 2.497 ( 3.616 3.303 2.049) 5.309 2.874 ( -3.723 8.503 -1.197) 9.359 2.874 ( 3.723 8.503 -1.197) 9.359 3.096 ( -10.314 5.734 -0.953) 11.839 3.096 ( 10.314 5.734 -0.953) 11.839 3.560 ( -14.006 2.218 -0.777) 14.202 3.560 ( 14.006 2.218 -0.777) 14.202 3.832 ( -1.363 3.416 0.856) 3.776 3.832 ( 1.363 3.416 0.856) 3.776 5.828 ( -4.831 4.762 1.125) 6.876 5.828 ( 4.831 4.762 1.125) 6.876 9.264 ( -21.493 -27.297 -0.053) 34.743 9.264 ( 21.493 -27.297 -0.053) 34.743 9.533 ( -13.857 -12.725 0.220) 18.814 9.533 ( 13.857 -12.725 0.220) 18.814 14.587 ( -2.399 18.645 -1.948) 18.899 14.587 ( 2.399 18.645 -1.948) 18.899 ======================= Grid point 563 (107/112) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( 12.497 12.497 4.080) 18.138 2.476 ( 2.411 2.411 2.527) 4.244 2.566 ( 9.824 9.824 -5.586) 14.974 2.981 ( 10.168 10.168 -2.303) 14.562 3.012 ( 1.811 1.811 2.041) 3.275 3.132 ( -0.467 -0.467 -1.023) 1.218 3.647 ( 1.719 1.719 3.332) 4.125 3.676 ( 0.949 0.949 0.210) 1.359 3.734 ( 0.852 0.852 -3.673) 3.866 4.197 ( -7.338 -7.338 1.462) 10.480 5.536 ( 12.051 12.051 0.132) 17.043 5.917 ( 6.224 6.224 1.173) 8.879 8.451 ( -2.962 -2.962 0.035) 4.189 9.157 ( -3.131 -3.131 -0.007) 4.428 9.658 ( -24.733 -24.733 -0.079) 34.978 9.962 ( -22.045 -22.045 1.089) 31.195 14.625 ( 13.359 13.359 -3.607) 19.234 14.746 ( 8.967 8.967 -0.874) 12.711 ======================= Grid point 564 (108/112) ======================= q-point: ( 0.42 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( 1.914 3.105 1.992) 4.156 2.551 ( 0.913 1.448 2.371) 2.925 2.901 ( 16.185 14.683 -2.244) 21.968 3.032 ( 0.940 5.588 2.414) 6.160 3.080 ( 1.062 5.174 -2.603) 5.888 3.254 ( 9.759 0.072 -0.810) 9.793 3.545 ( -6.414 9.211 0.154) 11.225 3.705 ( -2.711 -1.574 -0.900) 3.262 3.797 ( 4.642 -1.707 0.121) 4.948 4.018 ( -8.724 -0.244 1.384) 8.836 5.778 ( 10.700 7.874 0.363) 13.290 5.992 ( 0.825 6.053 1.012) 6.193 8.516 ( 8.961 -12.040 -0.128) 15.009 9.145 ( 2.288 -8.156 0.134) 8.472 9.190 ( -21.482 -23.142 -0.118) 31.576 9.548 ( -17.847 -17.492 0.718) 25.000 14.826 ( 6.727 13.154 -2.897) 15.055 14.877 ( 3.931 11.234 -1.463) 11.992 ======================= Grid point 565 (109/112) ======================= q-point: (-0.50 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( -1.224 1.609 1.896) 2.772 2.545 ( 1.224 1.609 1.896) 2.772 3.039 ( -0.772 6.686 0.476) 6.747 3.039 ( 0.772 6.686 0.476) 6.747 3.244 ( -11.000 8.751 -1.234) 14.111 3.244 ( 11.000 8.751 -1.234) 14.111 3.574 ( -8.687 0.207 -1.262) 8.781 3.574 ( 8.687 0.207 -1.262) 8.781 3.886 ( -4.579 1.208 1.176) 4.879 3.886 ( 4.579 1.208 1.176) 4.879 5.945 ( -5.456 6.303 0.716) 8.367 5.945 ( 5.456 6.303 0.716) 8.367 8.791 ( -17.363 -18.798 -0.149) 25.590 8.791 ( 17.363 -18.798 -0.149) 25.590 9.265 ( -9.833 -13.124 0.382) 16.404 9.265 ( 9.833 -13.124 0.382) 16.404 14.905 ( -1.176 12.587 -2.169) 12.826 14.905 ( 1.176 12.587 -2.169) 12.826 ======================= Grid point 577 (110/112) ======================= q-point: ( 0.42 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( 1.206 1.206 1.530) 2.291 2.570 ( 0.366 0.366 2.004) 2.069 3.099 ( 2.729 2.729 0.259) 3.867 3.141 ( 3.117 3.117 2.518) 5.077 3.233 ( 11.441 11.441 -3.366) 16.526 3.304 ( 5.484 5.484 -1.320) 7.867 3.644 ( -3.046 -3.046 0.161) 4.311 3.707 ( 0.543 0.543 0.036) 0.769 3.751 ( 1.951 1.951 -0.379) 2.786 3.970 ( -3.888 -3.888 1.537) 5.709 5.942 ( 7.561 7.561 0.256) 10.696 6.076 ( 1.860 1.860 0.727) 2.729 8.399 ( 0.339 0.339 -0.248) 0.540 8.786 ( -16.707 -16.707 -0.220) 23.628 9.021 ( -3.430 -3.430 0.317) 4.861 9.223 ( -13.599 -13.599 0.703) 19.245 15.025 ( 6.539 6.539 -2.674) 9.627 15.045 ( 5.380 5.380 -1.898) 7.842 ======================= Grid point 578 (111/112) ======================= q-point: (-0.50 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.567 ( -0.604 0.641 1.589) 1.817 2.567 ( 0.604 0.641 1.589) 1.817 3.140 ( -1.449 3.541 0.644) 3.880 3.140 ( 1.449 3.541 0.644) 3.880 3.391 ( -1.077 3.850 -1.062) 4.136 3.391 ( 1.077 3.850 -1.062) 4.137 3.616 ( -3.281 5.094 -0.710) 6.101 3.616 ( 3.281 5.094 -0.710) 6.101 3.871 ( -5.789 -2.648 1.184) 6.475 3.871 ( 5.789 -2.648 1.184) 6.475 6.059 ( -3.549 4.399 0.436) 5.669 6.059 ( 3.549 4.399 0.436) 5.669 8.511 ( -10.132 -8.781 -0.289) 13.411 8.511 ( 10.132 -8.781 -0.289) 13.411 9.031 ( -4.899 -9.066 0.556) 10.319 9.031 ( 4.899 -9.066 0.556) 10.319 15.095 ( -0.466 6.198 -2.328) 6.637 15.095 ( 0.466 6.198 -2.328) 6.637 ======================= Grid point 597 (112/112) ======================= q-point: (-0.50 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( 0.000 0.000 1.442) 1.442 2.573 ( 0.000 0.000 1.442) 1.442 3.179 ( -0.000 -0.000 0.610) 0.610 3.179 ( 0.000 0.000 0.610) 0.610 3.416 ( 0.000 0.000 -1.303) 1.303 3.416 ( 0.000 0.000 -1.303) 1.303 3.718 ( 0.000 0.000 -0.037) 0.037 3.718 ( 0.000 0.000 -0.037) 0.037 3.809 ( -0.000 -0.000 1.112) 1.112 3.809 ( 0.000 0.000 1.112) 1.112 6.106 ( 0.000 0.000 0.340) 0.340 6.106 ( 0.000 0.000 0.340) 0.340 8.425 ( 0.000 0.000 -0.374) 0.374 8.425 ( 0.000 0.000 -0.374) 0.374 8.933 ( 0.000 0.000 0.651) 0.651 8.933 ( 0.000 0.000 0.651) 0.651 15.158 ( 0.000 0.000 -2.386) 2.386 15.158 ( 0.000 0.000 -2.386) 2.386 =================== 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 3/18144 10.0 893.604 893.604 413.987 0.000 0.000 0.000 3/18144 20.0 201.464 201.464 64.122 0.000 0.000 0.000 3/18144 30.0 86.170 86.170 25.990 0.000 0.000 0.000 3/18144 40.0 54.589 54.589 16.429 0.000 0.000 0.000 3/18144 50.0 40.402 40.402 12.202 -0.000 0.000 0.000 3/18144 60.0 32.261 32.261 9.762 -0.000 0.000 0.000 3/18144 70.0 26.952 26.952 8.152 -0.000 0.000 0.000 3/18144 80.0 23.215 23.215 7.004 -0.000 0.000 0.000 3/18144 90.0 20.442 20.442 6.142 -0.000 0.000 0.000 3/18144 100.0 18.301 18.301 5.470 -0.000 0.000 0.000 3/18144 110.0 16.596 16.596 4.934 -0.000 0.000 0.000 3/18144 120.0 15.202 15.202 4.494 -0.000 0.000 0.000 3/18144 130.0 14.038 14.038 4.129 -0.000 0.000 0.000 3/18144 140.0 13.051 13.051 3.820 -0.000 0.000 0.000 3/18144 150.0 12.200 12.200 3.555 -0.000 0.000 0.000 3/18144 160.0 11.459 11.459 3.325 -0.000 0.000 0.000 3/18144 170.0 10.806 10.806 3.124 -0.000 0.000 0.000 3/18144 180.0 10.226 10.226 2.947 -0.000 0.000 0.000 3/18144 190.0 9.706 9.706 2.789 -0.000 0.000 0.000 3/18144 200.0 9.239 9.239 2.647 -0.000 0.000 0.000 3/18144 210.0 8.815 8.815 2.520 -0.000 0.000 0.000 3/18144 220.0 8.428 8.428 2.404 -0.000 0.000 0.000 3/18144 230.0 8.075 8.075 2.299 -0.000 0.000 0.000 3/18144 240.0 7.751 7.751 2.203 -0.000 0.000 0.000 3/18144 250.0 7.451 7.451 2.115 -0.000 0.000 0.000 3/18144 260.0 7.174 7.174 2.033 -0.000 0.000 0.000 3/18144 270.0 6.917 6.917 1.958 -0.000 0.000 0.000 3/18144 280.0 6.678 6.678 1.888 -0.000 0.000 0.000 3/18144 290.0 6.455 6.455 1.823 -0.000 0.000 0.000 3/18144 300.0 6.246 6.246 1.763 -0.000 0.000 0.000 3/18144 310.0 6.051 6.051 1.706 -0.000 0.000 0.000 3/18144 320.0 5.867 5.867 1.653 -0.000 0.000 0.000 3/18144 330.0 5.694 5.694 1.603 -0.000 0.000 0.000 3/18144 340.0 5.531 5.531 1.556 -0.000 0.000 0.000 3/18144 350.0 5.377 5.377 1.512 -0.000 -0.000 0.000 3/18144 360.0 5.231 5.231 1.470 -0.000 -0.000 0.000 3/18144 370.0 5.093 5.093 1.431 -0.000 -0.000 0.000 3/18144 380.0 4.962 4.962 1.393 -0.000 -0.000 0.000 3/18144 390.0 4.838 4.838 1.358 -0.000 -0.000 0.000 3/18144 400.0 4.720 4.720 1.324 -0.000 -0.000 0.000 3/18144 410.0 4.607 4.607 1.292 -0.000 -0.000 0.000 3/18144 420.0 4.499 4.499 1.261 -0.000 -0.000 0.000 3/18144 430.0 4.397 4.397 1.232 -0.000 -0.000 0.000 3/18144 440.0 4.299 4.299 1.204 -0.000 -0.000 0.000 3/18144 450.0 4.205 4.205 1.178 -0.000 -0.000 0.000 3/18144 460.0 4.115 4.115 1.152 -0.000 -0.000 0.000 3/18144 470.0 4.029 4.029 1.128 -0.000 -0.000 0.000 3/18144 480.0 3.947 3.947 1.104 -0.000 -0.000 0.000 3/18144 490.0 3.867 3.867 1.082 -0.000 -0.000 0.000 3/18144 500.0 3.791 3.791 1.061 -0.000 -0.000 0.000 3/18144 510.0 3.718 3.718 1.040 -0.000 -0.000 0.000 3/18144 520.0 3.648 3.648 1.020 -0.000 -0.000 0.000 3/18144 530.0 3.580 3.580 1.001 -0.000 -0.000 0.000 3/18144 540.0 3.514 3.514 0.982 -0.000 -0.000 0.000 3/18144 550.0 3.451 3.451 0.965 -0.000 -0.000 0.000 3/18144 560.0 3.391 3.391 0.948 -0.000 -0.000 0.000 3/18144 570.0 3.332 3.332 0.931 -0.000 -0.000 0.000 3/18144 580.0 3.275 3.275 0.915 -0.000 -0.000 0.000 3/18144 590.0 3.220 3.220 0.900 -0.000 -0.000 0.000 3/18144 600.0 3.167 3.167 0.885 -0.000 -0.000 0.000 3/18144 610.0 3.116 3.116 0.870 -0.000 -0.000 0.000 3/18144 620.0 3.066 3.066 0.856 -0.000 -0.000 0.000 3/18144 630.0 3.018 3.018 0.843 -0.000 -0.000 0.000 3/18144 640.0 2.972 2.972 0.830 -0.000 -0.000 0.000 3/18144 650.0 2.926 2.926 0.817 -0.000 -0.000 0.000 3/18144 660.0 2.883 2.883 0.805 -0.000 -0.000 0.000 3/18144 670.0 2.840 2.840 0.793 -0.000 -0.000 0.000 3/18144 680.0 2.799 2.799 0.781 -0.000 -0.000 0.000 3/18144 690.0 2.758 2.758 0.770 -0.000 -0.000 0.000 3/18144 700.0 2.719 2.719 0.759 -0.000 -0.000 0.000 3/18144 710.0 2.681 2.681 0.748 -0.000 -0.000 0.000 3/18144 720.0 2.645 2.645 0.738 -0.000 -0.000 0.000 3/18144 730.0 2.609 2.609 0.728 -0.000 -0.000 0.000 3/18144 740.0 2.574 2.574 0.718 -0.000 -0.000 0.000 3/18144 750.0 2.540 2.540 0.709 -0.000 -0.000 0.000 3/18144 760.0 2.507 2.507 0.699 -0.000 -0.000 0.000 3/18144 770.0 2.474 2.474 0.690 -0.000 -0.000 0.000 3/18144 780.0 2.443 2.443 0.681 -0.000 -0.000 0.000 3/18144 790.0 2.412 2.412 0.673 -0.000 -0.000 0.000 3/18144 800.0 2.382 2.382 0.664 -0.000 -0.000 0.000 3/18144 810.0 2.353 2.353 0.656 -0.000 -0.000 0.000 3/18144 820.0 2.325 2.325 0.648 -0.000 -0.000 0.000 3/18144 830.0 2.297 2.297 0.641 -0.000 -0.000 0.000 3/18144 840.0 2.270 2.270 0.633 -0.000 -0.000 0.000 3/18144 850.0 2.243 2.243 0.626 -0.000 -0.000 0.000 3/18144 860.0 2.217 2.217 0.618 -0.000 -0.000 0.000 3/18144 870.0 2.192 2.192 0.611 -0.000 -0.000 0.000 3/18144 880.0 2.167 2.167 0.604 -0.000 -0.000 0.000 3/18144 890.0 2.143 2.143 0.598 -0.000 -0.000 0.000 3/18144 900.0 2.119 2.119 0.591 -0.000 -0.000 0.000 3/18144 910.0 2.096 2.096 0.584 -0.000 -0.000 0.000 3/18144 920.0 2.074 2.074 0.578 -0.000 -0.000 0.000 3/18144 930.0 2.051 2.051 0.572 -0.000 -0.000 0.000 3/18144 940.0 2.030 2.030 0.566 -0.000 -0.000 0.000 3/18144 950.0 2.008 2.008 0.560 -0.000 -0.000 0.000 3/18144 960.0 1.988 1.988 0.554 -0.000 -0.000 0.000 3/18144 970.0 1.967 1.967 0.548 -0.000 -0.000 0.000 3/18144 980.0 1.947 1.947 0.543 -0.000 -0.000 0.000 3/18144 990.0 1.928 1.928 0.537 -0.000 -0.000 0.000 3/18144 1000.0 1.909 1.909 0.532 -0.000 -0.000 0.000 3/18144 Thermal conductivity related properties were written into "kappa-m12127.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:17:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|