----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:48:33]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.288243830000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.288243830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.048064650000001 Atomic positions (fractional): *1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 *3 Sr 0.00000000000000 0.50000000000000 0.15794977351353 87.620 4 Sr 0.50000000000000 0.00000000000000 0.84205022648647 87.620 *5 I 0.00000000000000 0.50000000000000 0.66438361863667 126.904 6 I 0.50000000000000 0.00000000000000 0.33561638136333 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.288243830000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.288243830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.048064650000001 Atomic positions (fractional): *1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 2 *3 Sr 0.00000000000000 0.50000000000000 0.15794977351353 87.620 > 3 4 Sr 0.50000000000000 0.00000000000000 0.84205022648647 87.620 > 4 *5 I 0.00000000000000 0.50000000000000 0.66438361863667 126.904 > 5 6 I 0.50000000000000 0.00000000000000 0.33561638136333 126.904 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.864731490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.864731490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.096129300000001 Atomic positions (fractional): *1 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 1 3 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 1 4 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 6 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 1 7 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 1 8 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 1 9 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 1 10 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 1 11 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 1 12 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 1 13 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 1 14 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 15 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 1 16 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 1 17 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 1 18 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 1 19 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 2 20 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 2 21 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 2 22 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 2 23 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 2 24 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 2 25 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 2 26 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 2 27 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 2 28 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 2 29 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 2 30 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 2 31 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 2 32 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 2 33 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 2 34 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 2 35 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 2 36 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 2 *37 Sr 0.00000000000000 0.16666666666667 0.07897488675676 87.620 > 3 38 Sr 0.33333333333333 0.16666666666667 0.07897488675676 87.620 > 3 39 Sr 0.66666666666667 0.16666666666667 0.07897488675676 87.620 > 3 40 Sr 0.00000000000000 0.50000000000000 0.07897488675676 87.620 > 3 41 Sr 0.33333333333333 0.50000000000000 0.07897488675676 87.620 > 3 42 Sr 0.66666666666667 0.50000000000000 0.07897488675676 87.620 > 3 43 Sr 0.00000000000000 0.83333333333333 0.07897488675676 87.620 > 3 44 Sr 0.33333333333333 0.83333333333333 0.07897488675676 87.620 > 3 45 Sr 0.66666666666667 0.83333333333333 0.07897488675676 87.620 > 3 46 Sr 0.00000000000000 0.16666666666667 0.57897488675676 87.620 > 3 47 Sr 0.33333333333333 0.16666666666667 0.57897488675676 87.620 > 3 48 Sr 0.66666666666667 0.16666666666667 0.57897488675676 87.620 > 3 49 Sr 0.00000000000000 0.50000000000000 0.57897488675676 87.620 > 3 50 Sr 0.33333333333333 0.50000000000000 0.57897488675676 87.620 > 3 51 Sr 0.66666666666667 0.50000000000000 0.57897488675676 87.620 > 3 52 Sr 0.00000000000000 0.83333333333333 0.57897488675676 87.620 > 3 53 Sr 0.33333333333333 0.83333333333333 0.57897488675676 87.620 > 3 54 Sr 0.66666666666667 0.83333333333333 0.57897488675676 87.620 > 3 55 Sr 0.16666666666667 0.00000000000000 0.42102511324324 87.620 > 4 56 Sr 0.50000000000000 0.00000000000000 0.42102511324324 87.620 > 4 57 Sr 0.83333333333333 0.00000000000000 0.42102511324324 87.620 > 4 58 Sr 0.16666666666667 0.33333333333333 0.42102511324324 87.620 > 4 59 Sr 0.50000000000000 0.33333333333333 0.42102511324324 87.620 > 4 60 Sr 0.83333333333333 0.33333333333333 0.42102511324324 87.620 > 4 61 Sr 0.16666666666667 0.66666666666667 0.42102511324324 87.620 > 4 62 Sr 0.50000000000000 0.66666666666667 0.42102511324324 87.620 > 4 63 Sr 0.83333333333333 0.66666666666667 0.42102511324324 87.620 > 4 64 Sr 0.16666666666667 0.00000000000000 0.92102511324324 87.620 > 4 65 Sr 0.50000000000000 0.00000000000000 0.92102511324324 87.620 > 4 66 Sr 0.83333333333333 0.00000000000000 0.92102511324324 87.620 > 4 67 Sr 0.16666666666667 0.33333333333333 0.92102511324324 87.620 > 4 68 Sr 0.50000000000000 0.33333333333333 0.92102511324324 87.620 > 4 69 Sr 0.83333333333333 0.33333333333333 0.92102511324324 87.620 > 4 70 Sr 0.16666666666667 0.66666666666667 0.92102511324324 87.620 > 4 71 Sr 0.50000000000000 0.66666666666667 0.92102511324324 87.620 > 4 72 Sr 0.83333333333333 0.66666666666667 0.92102511324324 87.620 > 4 *73 I 0.00000000000000 0.16666666666667 0.33219180931833 126.904 > 5 74 I 0.33333333333333 0.16666666666667 0.33219180931833 126.904 > 5 75 I 0.66666666666667 0.16666666666667 0.33219180931833 126.904 > 5 76 I 0.00000000000000 0.50000000000000 0.33219180931833 126.904 > 5 77 I 0.33333333333333 0.50000000000000 0.33219180931833 126.904 > 5 78 I 0.66666666666667 0.50000000000000 0.33219180931833 126.904 > 5 79 I 0.00000000000000 0.83333333333333 0.33219180931833 126.904 > 5 80 I 0.33333333333333 0.83333333333333 0.33219180931833 126.904 > 5 81 I 0.66666666666667 0.83333333333333 0.33219180931833 126.904 > 5 82 I 0.00000000000000 0.16666666666667 0.83219180931833 126.904 > 5 83 I 0.33333333333333 0.16666666666667 0.83219180931833 126.904 > 5 84 I 0.66666666666667 0.16666666666667 0.83219180931833 126.904 > 5 85 I 0.00000000000000 0.50000000000000 0.83219180931833 126.904 > 5 86 I 0.33333333333333 0.50000000000000 0.83219180931833 126.904 > 5 87 I 0.66666666666667 0.50000000000000 0.83219180931833 126.904 > 5 88 I 0.00000000000000 0.83333333333333 0.83219180931833 126.904 > 5 89 I 0.33333333333333 0.83333333333333 0.83219180931833 126.904 > 5 90 I 0.66666666666667 0.83333333333333 0.83219180931833 126.904 > 5 91 I 0.16666666666667 0.00000000000000 0.16780819068167 126.904 > 6 92 I 0.50000000000000 0.00000000000000 0.16780819068167 126.904 > 6 93 I 0.83333333333333 0.00000000000000 0.16780819068167 126.904 > 6 94 I 0.16666666666667 0.33333333333333 0.16780819068167 126.904 > 6 95 I 0.50000000000000 0.33333333333333 0.16780819068167 126.904 > 6 96 I 0.83333333333333 0.33333333333333 0.16780819068167 126.904 > 6 97 I 0.16666666666667 0.66666666666667 0.16780819068167 126.904 > 6 98 I 0.50000000000000 0.66666666666667 0.16780819068167 126.904 > 6 99 I 0.83333333333333 0.66666666666667 0.16780819068167 126.904 > 6 100 I 0.16666666666667 0.00000000000000 0.66780819068167 126.904 > 6 101 I 0.50000000000000 0.00000000000000 0.66780819068167 126.904 > 6 102 I 0.83333333333333 0.00000000000000 0.66780819068167 126.904 > 6 103 I 0.16666666666667 0.33333333333333 0.66780819068167 126.904 > 6 104 I 0.50000000000000 0.33333333333333 0.66780819068167 126.904 > 6 105 I 0.83333333333333 0.33333333333333 0.66780819068167 126.904 > 6 106 I 0.16666666666667 0.66666666666667 0.66780819068167 126.904 > 6 107 I 0.50000000000000 0.66666666666667 0.66780819068167 126.904 > 6 108 I 0.83333333333333 0.66666666666667 0.66780819068167 126.904 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6780328 0.0000000 0.0000000 0.0000000 4.6780328 0.0000000 0.0000000 0.0000000 4.8418580 -------------------------- Born effective charges -------------------------- 1 H -1.0265314 0.0000000 0.0000000 0.0000000 -1.0265314 0.0000000 0.0000000 0.0000000 -1.0372865 2 H -1.0265314 0.0000000 0.0000000 0.0000000 -1.0265314 0.0000000 0.0000000 0.0000000 -1.0372865 3 Sr 2.3389810 0.0000000 0.0000000 0.0000000 2.3389810 0.0000000 0.0000000 0.0000000 2.2780700 4 Sr 2.3389810 0.0000000 0.0000000 0.0000000 2.3389810 0.0000000 0.0000000 0.0000000 2.2780700 5 I -1.3124497 0.0000000 0.0000000 0.0000000 -1.3124497 0.0000000 0.0000000 0.0000000 -1.2407834 6 I -1.3124497 0.0000000 0.0000000 0.0000000 -1.3124497 0.0000000 0.0000000 0.0000000 -1.2407834 ---------------------------------------------------------------------------- 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): 0.003 Solver_block: 80 / 80 - Time: 0.101 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.105 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:48:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:48:37]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.288243830000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.288243830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.048064650000001 Atomic positions (fractional): 1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 3 Sr 0.00000000000000 0.50000000000000 0.15794977351353 87.620 4 Sr 0.50000000000000 0.00000000000000 0.84205022648647 87.620 5 I 0.00000000000000 0.50000000000000 0.66438361863667 126.904 6 I 0.50000000000000 0.00000000000000 0.33561638136333 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.864731490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.864731490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.096129300000001 Atomic positions (fractional): 1 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 1 3 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 1 4 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 6 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 1 7 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 1 8 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 1 9 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 1 10 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 1 11 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 1 12 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 1 13 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 1 14 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 15 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 1 16 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 1 17 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 1 18 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 1 19 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 19 20 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 19 21 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 19 22 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 19 23 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 19 24 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 19 25 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 19 26 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 19 27 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 19 28 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 19 29 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 19 30 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 19 31 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 19 32 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 19 33 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 19 34 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 19 35 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 19 36 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 19 37 Sr 0.00000000000000 0.16666666666667 0.07897488675676 87.620 > 37 38 Sr 0.33333333333333 0.16666666666667 0.07897488675676 87.620 > 37 39 Sr 0.66666666666667 0.16666666666667 0.07897488675676 87.620 > 37 40 Sr 0.00000000000000 0.50000000000000 0.07897488675676 87.620 > 37 41 Sr 0.33333333333333 0.50000000000000 0.07897488675676 87.620 > 37 42 Sr 0.66666666666667 0.50000000000000 0.07897488675676 87.620 > 37 43 Sr 0.00000000000000 0.83333333333333 0.07897488675676 87.620 > 37 44 Sr 0.33333333333333 0.83333333333333 0.07897488675676 87.620 > 37 45 Sr 0.66666666666667 0.83333333333333 0.07897488675676 87.620 > 37 46 Sr 0.00000000000000 0.16666666666667 0.57897488675676 87.620 > 37 47 Sr 0.33333333333333 0.16666666666667 0.57897488675676 87.620 > 37 48 Sr 0.66666666666667 0.16666666666667 0.57897488675676 87.620 > 37 49 Sr 0.00000000000000 0.50000000000000 0.57897488675676 87.620 > 37 50 Sr 0.33333333333333 0.50000000000000 0.57897488675676 87.620 > 37 51 Sr 0.66666666666667 0.50000000000000 0.57897488675676 87.620 > 37 52 Sr 0.00000000000000 0.83333333333333 0.57897488675676 87.620 > 37 53 Sr 0.33333333333333 0.83333333333333 0.57897488675676 87.620 > 37 54 Sr 0.66666666666667 0.83333333333333 0.57897488675676 87.620 > 37 55 Sr 0.16666666666667 0.00000000000000 0.42102511324324 87.620 > 55 56 Sr 0.50000000000000 0.00000000000000 0.42102511324324 87.620 > 55 57 Sr 0.83333333333333 0.00000000000000 0.42102511324324 87.620 > 55 58 Sr 0.16666666666667 0.33333333333333 0.42102511324324 87.620 > 55 59 Sr 0.50000000000000 0.33333333333333 0.42102511324324 87.620 > 55 60 Sr 0.83333333333333 0.33333333333333 0.42102511324324 87.620 > 55 61 Sr 0.16666666666667 0.66666666666667 0.42102511324324 87.620 > 55 62 Sr 0.50000000000000 0.66666666666667 0.42102511324324 87.620 > 55 63 Sr 0.83333333333333 0.66666666666667 0.42102511324324 87.620 > 55 64 Sr 0.16666666666667 0.00000000000000 0.92102511324324 87.620 > 55 65 Sr 0.50000000000000 0.00000000000000 0.92102511324324 87.620 > 55 66 Sr 0.83333333333333 0.00000000000000 0.92102511324324 87.620 > 55 67 Sr 0.16666666666667 0.33333333333333 0.92102511324324 87.620 > 55 68 Sr 0.50000000000000 0.33333333333333 0.92102511324324 87.620 > 55 69 Sr 0.83333333333333 0.33333333333333 0.92102511324324 87.620 > 55 70 Sr 0.16666666666667 0.66666666666667 0.92102511324324 87.620 > 55 71 Sr 0.50000000000000 0.66666666666667 0.92102511324324 87.620 > 55 72 Sr 0.83333333333333 0.66666666666667 0.92102511324324 87.620 > 55 73 I 0.00000000000000 0.16666666666667 0.33219180931833 126.904 > 73 74 I 0.33333333333333 0.16666666666667 0.33219180931833 126.904 > 73 75 I 0.66666666666667 0.16666666666667 0.33219180931833 126.904 > 73 76 I 0.00000000000000 0.50000000000000 0.33219180931833 126.904 > 73 77 I 0.33333333333333 0.50000000000000 0.33219180931833 126.904 > 73 78 I 0.66666666666667 0.50000000000000 0.33219180931833 126.904 > 73 79 I 0.00000000000000 0.83333333333333 0.33219180931833 126.904 > 73 80 I 0.33333333333333 0.83333333333333 0.33219180931833 126.904 > 73 81 I 0.66666666666667 0.83333333333333 0.33219180931833 126.904 > 73 82 I 0.00000000000000 0.16666666666667 0.83219180931833 126.904 > 73 83 I 0.33333333333333 0.16666666666667 0.83219180931833 126.904 > 73 84 I 0.66666666666667 0.16666666666667 0.83219180931833 126.904 > 73 85 I 0.00000000000000 0.50000000000000 0.83219180931833 126.904 > 73 86 I 0.33333333333333 0.50000000000000 0.83219180931833 126.904 > 73 87 I 0.66666666666667 0.50000000000000 0.83219180931833 126.904 > 73 88 I 0.00000000000000 0.83333333333333 0.83219180931833 126.904 > 73 89 I 0.33333333333333 0.83333333333333 0.83219180931833 126.904 > 73 90 I 0.66666666666667 0.83333333333333 0.83219180931833 126.904 > 73 91 I 0.16666666666667 0.00000000000000 0.16780819068167 126.904 > 91 92 I 0.50000000000000 0.00000000000000 0.16780819068167 126.904 > 91 93 I 0.83333333333333 0.00000000000000 0.16780819068167 126.904 > 91 94 I 0.16666666666667 0.33333333333333 0.16780819068167 126.904 > 91 95 I 0.50000000000000 0.33333333333333 0.16780819068167 126.904 > 91 96 I 0.83333333333333 0.33333333333333 0.16780819068167 126.904 > 91 97 I 0.16666666666667 0.66666666666667 0.16780819068167 126.904 > 91 98 I 0.50000000000000 0.66666666666667 0.16780819068167 126.904 > 91 99 I 0.83333333333333 0.66666666666667 0.16780819068167 126.904 > 91 100 I 0.16666666666667 0.00000000000000 0.66780819068167 126.904 > 91 101 I 0.50000000000000 0.00000000000000 0.66780819068167 126.904 > 91 102 I 0.83333333333333 0.00000000000000 0.66780819068167 126.904 > 91 103 I 0.16666666666667 0.33333333333333 0.66780819068167 126.904 > 91 104 I 0.50000000000000 0.33333333333333 0.66780819068167 126.904 > 91 105 I 0.83333333333333 0.33333333333333 0.66780819068167 126.904 > 91 106 I 0.16666666666667 0.66666666666667 0.66780819068167 126.904 > 91 107 I 0.50000000000000 0.66666666666667 0.66780819068167 126.904 > 91 108 I 0.83333333333333 0.66666666666667 0.66780819068167 126.904 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6780328 0.0000000 0.0000000 0.0000000 4.6780328 0.0000000 0.0000000 0.0000000 4.8418580 -------------------------- Born effective charges -------------------------- 1 H -1.0265314 0.0000000 0.0000000 0.0000000 -1.0265314 0.0000000 0.0000000 0.0000000 -1.0372865 2 H -1.0265314 0.0000000 0.0000000 0.0000000 -1.0265314 0.0000000 0.0000000 0.0000000 -1.0372865 3 Sr 2.3389810 0.0000000 0.0000000 0.0000000 2.3389810 0.0000000 0.0000000 0.0000000 2.2780700 4 Sr 2.3389810 0.0000000 0.0000000 0.0000000 2.3389810 0.0000000 0.0000000 0.0000000 2.2780700 5 I -1.3124497 0.0000000 0.0000000 0.0000000 -1.3124497 0.0000000 0.0000000 0.0000000 -1.2407834 6 I -1.3124497 0.0000000 0.0000000 0.0000000 -1.3124497 0.0000000 0.0000000 0.0000000 -1.2407834 ---------------------------------------------------------------------------- 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 (yy) 0.00000000 (yy) 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 05:48:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:48:41]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.288243830000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.288243830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.048064650000001 Atomic positions (fractional): 1 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 2 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 3 Sr 0.00000000000000 0.50000000000000 0.15794977351353 87.620 4 Sr 0.50000000000000 0.00000000000000 0.84205022648647 87.620 5 I 0.00000000000000 0.50000000000000 0.66438361863667 126.904 6 I 0.50000000000000 0.00000000000000 0.33561638136333 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.864731490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.864731490000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.096129300000001 Atomic positions (fractional): 1 H 0.16666666666667 0.16666666666667 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.16666666666667 0.00000000000000 1.008 > 1 3 H 0.83333333333333 0.16666666666667 0.00000000000000 1.008 > 1 4 H 0.16666666666667 0.50000000000000 0.00000000000000 1.008 > 1 5 H 0.50000000000000 0.50000000000000 0.00000000000000 1.008 > 1 6 H 0.83333333333333 0.50000000000000 0.00000000000000 1.008 > 1 7 H 0.16666666666667 0.83333333333333 0.00000000000000 1.008 > 1 8 H 0.50000000000000 0.83333333333333 0.00000000000000 1.008 > 1 9 H 0.83333333333333 0.83333333333333 0.00000000000000 1.008 > 1 10 H 0.16666666666667 0.16666666666667 0.50000000000000 1.008 > 1 11 H 0.50000000000000 0.16666666666667 0.50000000000000 1.008 > 1 12 H 0.83333333333333 0.16666666666667 0.50000000000000 1.008 > 1 13 H 0.16666666666667 0.50000000000000 0.50000000000000 1.008 > 1 14 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 1 15 H 0.83333333333333 0.50000000000000 0.50000000000000 1.008 > 1 16 H 0.16666666666667 0.83333333333333 0.50000000000000 1.008 > 1 17 H 0.50000000000000 0.83333333333333 0.50000000000000 1.008 > 1 18 H 0.83333333333333 0.83333333333333 0.50000000000000 1.008 > 1 19 H 0.00000000000000 0.00000000000000 0.00000000000000 1.008 > 19 20 H 0.33333333333333 0.00000000000000 0.00000000000000 1.008 > 19 21 H 0.66666666666667 0.00000000000000 0.00000000000000 1.008 > 19 22 H 0.00000000000000 0.33333333333333 0.00000000000000 1.008 > 19 23 H 0.33333333333333 0.33333333333333 0.00000000000000 1.008 > 19 24 H 0.66666666666667 0.33333333333333 0.00000000000000 1.008 > 19 25 H 0.00000000000000 0.66666666666667 0.00000000000000 1.008 > 19 26 H 0.33333333333333 0.66666666666667 0.00000000000000 1.008 > 19 27 H 0.66666666666667 0.66666666666667 0.00000000000000 1.008 > 19 28 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 19 29 H 0.33333333333333 0.00000000000000 0.50000000000000 1.008 > 19 30 H 0.66666666666667 0.00000000000000 0.50000000000000 1.008 > 19 31 H 0.00000000000000 0.33333333333333 0.50000000000000 1.008 > 19 32 H 0.33333333333333 0.33333333333333 0.50000000000000 1.008 > 19 33 H 0.66666666666667 0.33333333333333 0.50000000000000 1.008 > 19 34 H 0.00000000000000 0.66666666666667 0.50000000000000 1.008 > 19 35 H 0.33333333333333 0.66666666666667 0.50000000000000 1.008 > 19 36 H 0.66666666666667 0.66666666666667 0.50000000000000 1.008 > 19 37 Sr 0.00000000000000 0.16666666666667 0.07897488675676 87.620 > 37 38 Sr 0.33333333333333 0.16666666666667 0.07897488675676 87.620 > 37 39 Sr 0.66666666666667 0.16666666666667 0.07897488675676 87.620 > 37 40 Sr 0.00000000000000 0.50000000000000 0.07897488675676 87.620 > 37 41 Sr 0.33333333333333 0.50000000000000 0.07897488675676 87.620 > 37 42 Sr 0.66666666666667 0.50000000000000 0.07897488675676 87.620 > 37 43 Sr 0.00000000000000 0.83333333333333 0.07897488675676 87.620 > 37 44 Sr 0.33333333333333 0.83333333333333 0.07897488675676 87.620 > 37 45 Sr 0.66666666666667 0.83333333333333 0.07897488675676 87.620 > 37 46 Sr 0.00000000000000 0.16666666666667 0.57897488675676 87.620 > 37 47 Sr 0.33333333333333 0.16666666666667 0.57897488675676 87.620 > 37 48 Sr 0.66666666666667 0.16666666666667 0.57897488675676 87.620 > 37 49 Sr 0.00000000000000 0.50000000000000 0.57897488675676 87.620 > 37 50 Sr 0.33333333333333 0.50000000000000 0.57897488675676 87.620 > 37 51 Sr 0.66666666666667 0.50000000000000 0.57897488675676 87.620 > 37 52 Sr 0.00000000000000 0.83333333333333 0.57897488675676 87.620 > 37 53 Sr 0.33333333333333 0.83333333333333 0.57897488675676 87.620 > 37 54 Sr 0.66666666666667 0.83333333333333 0.57897488675676 87.620 > 37 55 Sr 0.16666666666667 0.00000000000000 0.42102511324324 87.620 > 55 56 Sr 0.50000000000000 0.00000000000000 0.42102511324324 87.620 > 55 57 Sr 0.83333333333333 0.00000000000000 0.42102511324324 87.620 > 55 58 Sr 0.16666666666667 0.33333333333333 0.42102511324324 87.620 > 55 59 Sr 0.50000000000000 0.33333333333333 0.42102511324324 87.620 > 55 60 Sr 0.83333333333333 0.33333333333333 0.42102511324324 87.620 > 55 61 Sr 0.16666666666667 0.66666666666667 0.42102511324324 87.620 > 55 62 Sr 0.50000000000000 0.66666666666667 0.42102511324324 87.620 > 55 63 Sr 0.83333333333333 0.66666666666667 0.42102511324324 87.620 > 55 64 Sr 0.16666666666667 0.00000000000000 0.92102511324324 87.620 > 55 65 Sr 0.50000000000000 0.00000000000000 0.92102511324324 87.620 > 55 66 Sr 0.83333333333333 0.00000000000000 0.92102511324324 87.620 > 55 67 Sr 0.16666666666667 0.33333333333333 0.92102511324324 87.620 > 55 68 Sr 0.50000000000000 0.33333333333333 0.92102511324324 87.620 > 55 69 Sr 0.83333333333333 0.33333333333333 0.92102511324324 87.620 > 55 70 Sr 0.16666666666667 0.66666666666667 0.92102511324324 87.620 > 55 71 Sr 0.50000000000000 0.66666666666667 0.92102511324324 87.620 > 55 72 Sr 0.83333333333333 0.66666666666667 0.92102511324324 87.620 > 55 73 I 0.00000000000000 0.16666666666667 0.33219180931833 126.904 > 73 74 I 0.33333333333333 0.16666666666667 0.33219180931833 126.904 > 73 75 I 0.66666666666667 0.16666666666667 0.33219180931833 126.904 > 73 76 I 0.00000000000000 0.50000000000000 0.33219180931833 126.904 > 73 77 I 0.33333333333333 0.50000000000000 0.33219180931833 126.904 > 73 78 I 0.66666666666667 0.50000000000000 0.33219180931833 126.904 > 73 79 I 0.00000000000000 0.83333333333333 0.33219180931833 126.904 > 73 80 I 0.33333333333333 0.83333333333333 0.33219180931833 126.904 > 73 81 I 0.66666666666667 0.83333333333333 0.33219180931833 126.904 > 73 82 I 0.00000000000000 0.16666666666667 0.83219180931833 126.904 > 73 83 I 0.33333333333333 0.16666666666667 0.83219180931833 126.904 > 73 84 I 0.66666666666667 0.16666666666667 0.83219180931833 126.904 > 73 85 I 0.00000000000000 0.50000000000000 0.83219180931833 126.904 > 73 86 I 0.33333333333333 0.50000000000000 0.83219180931833 126.904 > 73 87 I 0.66666666666667 0.50000000000000 0.83219180931833 126.904 > 73 88 I 0.00000000000000 0.83333333333333 0.83219180931833 126.904 > 73 89 I 0.33333333333333 0.83333333333333 0.83219180931833 126.904 > 73 90 I 0.66666666666667 0.83333333333333 0.83219180931833 126.904 > 73 91 I 0.16666666666667 0.00000000000000 0.16780819068167 126.904 > 91 92 I 0.50000000000000 0.00000000000000 0.16780819068167 126.904 > 91 93 I 0.83333333333333 0.00000000000000 0.16780819068167 126.904 > 91 94 I 0.16666666666667 0.33333333333333 0.16780819068167 126.904 > 91 95 I 0.50000000000000 0.33333333333333 0.16780819068167 126.904 > 91 96 I 0.83333333333333 0.33333333333333 0.16780819068167 126.904 > 91 97 I 0.16666666666667 0.66666666666667 0.16780819068167 126.904 > 91 98 I 0.50000000000000 0.66666666666667 0.16780819068167 126.904 > 91 99 I 0.83333333333333 0.66666666666667 0.16780819068167 126.904 > 91 100 I 0.16666666666667 0.00000000000000 0.66780819068167 126.904 > 91 101 I 0.50000000000000 0.00000000000000 0.66780819068167 126.904 > 91 102 I 0.83333333333333 0.00000000000000 0.66780819068167 126.904 > 91 103 I 0.16666666666667 0.33333333333333 0.66780819068167 126.904 > 91 104 I 0.50000000000000 0.33333333333333 0.66780819068167 126.904 > 91 105 I 0.83333333333333 0.33333333333333 0.66780819068167 126.904 > 91 106 I 0.16666666666667 0.66666666666667 0.66780819068167 126.904 > 91 107 I 0.50000000000000 0.66666666666667 0.66780819068167 126.904 > 91 108 I 0.83333333333333 0.66666666666667 0.66780819068167 126.904 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.6780328 0.0000000 0.0000000 0.0000000 4.6780328 0.0000000 0.0000000 0.0000000 4.8418580 -------------------------- Born effective charges -------------------------- 1 H -1.0265314 0.0000000 0.0000000 0.0000000 -1.0265314 0.0000000 0.0000000 0.0000000 -1.0372865 2 H -1.0265314 0.0000000 0.0000000 0.0000000 -1.0265314 0.0000000 0.0000000 0.0000000 -1.0372865 3 Sr 2.3389810 0.0000000 0.0000000 0.0000000 2.3389810 0.0000000 0.0000000 0.0000000 2.2780700 4 Sr 2.3389810 0.0000000 0.0000000 0.0000000 2.3389810 0.0000000 0.0000000 0.0000000 2.2780700 5 I -1.3124497 0.0000000 0.0000000 0.0000000 -1.3124497 0.0000000 0.0000000 0.0000000 -1.2407834 6 I -1.3124497 0.0000000 0.0000000 0.0000000 -1.3124497 0.0000000 0.0000000 0.0000000 -1.2407834 ---------------------------------------------------------------------------- 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 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 6 ] 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: 0.79, Number of G-points: 313, Lambda: 0.18 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: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 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 1.975 ( -0.000 0.000 0.000) 0.000 2.003 ( 0.000 0.000 0.000) 0.000 2.003 ( 0.000 0.000 -0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 3.062 ( 0.000 0.000 0.000) 0.000 3.062 ( 0.000 0.000 0.000) 0.000 3.809 ( -0.000 0.000 -0.000) 0.000 3.809 ( 0.000 0.000 -0.000) 0.000 3.878 ( 0.000 -0.000 0.000) 0.000 23.068 ( -0.000 0.000 0.000) 0.000 23.068 ( -0.000 0.000 0.000) 0.000 24.211 ( -0.000 0.000 0.000) 0.000 25.043 ( -0.000 0.000 0.000) 0.000 25.043 ( -0.000 0.000 0.000) 0.000 26.289 ( -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: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 20.819 0.000 0.000) 20.819 0.455 ( 23.209 0.000 0.000) 23.209 0.699 ( 35.080 0.000 0.000) 35.080 1.877 ( -9.604 0.000 0.000) 9.604 1.917 ( -5.730 0.000 0.000) 5.730 2.019 ( 1.608 0.000 0.000) 1.608 2.449 ( 10.754 0.000 0.000) 10.754 3.061 ( -0.093 0.000 0.000) 0.093 3.661 ( -1.423 0.000 0.000) 1.423 3.784 ( -2.505 0.000 0.000) 2.505 3.866 ( 5.776 0.000 0.000) 5.776 3.898 ( 2.838 0.000 0.000) 2.838 23.104 ( 3.627 0.000 0.000) 3.627 24.200 ( -1.055 0.000 0.000) 1.055 25.012 ( -3.158 0.000 0.000) 3.158 25.049 ( 0.441 0.000 0.000) 0.441 25.920 ( 0.895 0.000 0.000) 0.895 26.228 ( -5.873 0.000 0.000) 5.873 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 20.321 0.000 0.000) 20.321 0.898 ( 22.227 0.000 0.000) 22.227 1.346 ( 30.977 0.000 0.000) 30.977 1.689 ( -9.184 0.000 0.000) 9.184 1.765 ( -9.414 0.000 0.000) 9.414 2.063 ( 2.856 0.000 0.000) 2.856 2.662 ( 10.446 0.000 0.000) 10.446 3.058 ( -0.229 0.000 0.000) 0.229 3.584 ( -6.387 0.000 0.000) 6.387 3.712 ( -4.900 0.000 0.000) 4.900 4.007 ( 8.049 0.000 0.000) 8.049 4.023 ( 9.953 0.000 0.000) 9.953 23.207 ( 6.996 0.000 0.000) 6.996 24.177 ( -1.012 0.000 0.000) 1.012 24.921 ( -6.172 0.000 0.000) 6.172 25.043 ( -1.596 0.000 0.000) 1.596 25.938 ( 0.661 0.000 0.000) 0.661 26.086 ( -7.931 0.000 0.000) 7.931 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 13.176 0.000 0.000) 13.176 1.314 ( 20.402 0.000 0.000) 20.402 1.557 ( -1.731 0.000 0.000) 1.731 1.562 ( -10.789 0.000 0.000) 10.789 1.890 ( 24.279 0.000 0.000) 24.279 2.125 ( 3.348 0.000 0.000) 3.348 2.842 ( 7.919 0.000 0.000) 7.919 3.053 ( -0.273 0.000 0.000) 0.273 3.428 ( -9.312 0.000 0.000) 9.312 3.596 ( -6.986 0.000 0.000) 6.986 4.189 ( 10.171 0.000 0.000) 10.171 4.234 ( 11.181 0.000 0.000) 11.181 23.372 ( 9.851 0.000 0.000) 9.851 24.170 ( 0.462 0.000 0.000) 0.462 24.774 ( -8.884 0.000 0.000) 8.884 24.968 ( -6.369 0.000 0.000) 6.369 25.940 ( -0.476 0.000 0.000) 0.476 25.952 ( -5.284 0.000 0.000) 5.284 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( -4.380 0.000 0.000) 4.380 1.355 ( -10.062 0.000 0.000) 10.062 1.683 ( 17.345 0.000 0.000) 17.345 1.731 ( 16.275 0.000 0.000) 16.275 2.185 ( 2.559 0.000 0.000) 2.559 2.278 ( 15.058 0.000 0.000) 15.058 2.965 ( 4.742 0.000 0.000) 4.742 3.051 ( 0.251 0.000 0.000) 0.251 3.238 ( -9.689 0.000 0.000) 9.689 3.445 ( -8.335 0.000 0.000) 8.335 4.384 ( 9.460 0.000 0.000) 9.460 4.436 ( 9.169 0.000 0.000) 9.169 23.586 ( 11.968 0.000 0.000) 11.968 24.202 ( 2.960 0.000 0.000) 2.960 24.579 ( -11.116 0.000 0.000) 11.116 24.805 ( -9.906 0.000 0.000) 9.906 25.884 ( -1.934 0.000 0.000) 1.934 25.921 ( -1.413 0.000 0.000) 1.413 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( -3.388 0.000 0.000) 3.388 1.187 ( -6.872 0.000 0.000) 6.872 1.976 ( 12.434 0.000 0.000) 12.434 2.061 ( 16.432 0.000 0.000) 16.432 2.211 ( -0.318 0.000 0.000) 0.318 2.447 ( 1.513 0.000 0.000) 1.513 3.026 ( 1.620 0.000 0.000) 1.620 3.071 ( 2.176 0.000 0.000) 2.176 3.083 ( -5.243 0.000 0.000) 5.243 3.282 ( -8.114 0.000 0.000) 8.114 4.540 ( 6.151 0.000 0.000) 6.151 4.574 ( 4.684 0.000 0.000) 4.684 23.831 ( 13.178 0.000 0.000) 13.178 24.287 ( 5.778 0.000 0.000) 5.778 24.346 ( -12.680 0.000 0.000) 12.680 24.606 ( -10.095 0.000 0.000) 10.095 25.865 ( -0.266 0.000 0.000) 0.266 25.891 ( -1.428 0.000 0.000) 1.428 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -1.694 0.000 0.000) 1.694 1.101 ( 1.694 0.000 0.000) 1.694 2.155 ( -5.887 0.000 0.000) 5.887 2.155 ( 5.887 0.000 0.000) 5.887 2.339 ( -11.297 0.000 0.000) 11.297 2.339 ( 11.297 0.000 0.000) 11.297 3.039 ( -0.345 0.000 0.000) 0.345 3.039 ( 0.345 0.000 0.000) 0.345 3.146 ( -5.570 0.000 0.000) 5.570 3.146 ( 5.570 0.000 0.000) 5.570 4.611 ( -0.954 0.000 0.000) 0.954 4.611 ( 0.954 0.000 0.000) 0.954 24.091 ( -13.406 0.000 0.000) 13.406 24.091 ( 13.406 0.000 0.000) 13.406 24.425 ( -8.333 0.000 0.000) 8.333 24.425 ( 8.333 0.000 0.000) 8.333 25.870 ( -0.711 0.000 0.000) 0.711 25.870 ( 0.711 0.000 0.000) 0.711 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 13.960 13.960 0.000) 19.743 0.569 ( 14.643 14.643 0.000) 20.708 1.023 ( 25.045 25.045 0.000) 35.419 1.793 ( -6.683 -6.683 0.000) 9.451 1.864 ( -5.242 -5.242 0.000) 7.414 2.059 ( 2.751 2.751 0.000) 3.891 2.520 ( 6.568 6.568 0.000) 9.289 3.105 ( 2.120 2.120 0.000) 2.998 3.621 ( -2.939 -2.939 0.000) 4.156 3.823 ( 0.729 0.729 0.000) 1.031 3.862 ( 2.684 2.684 0.000) 3.796 3.914 ( 2.260 2.260 0.000) 3.197 23.021 ( -2.053 -2.053 0.000) 2.904 24.196 ( -0.774 -0.774 0.000) 1.095 24.939 ( -5.412 -5.412 0.000) 7.654 25.091 ( 1.968 1.968 0.000) 2.783 26.029 ( 5.873 5.873 0.000) 8.305 26.175 ( -5.062 -5.062 0.000) 7.159 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 17.875 8.865 0.000) 19.952 0.910 ( 20.138 3.633 0.000) 20.463 1.533 ( 25.504 15.978 0.000) 30.096 1.656 ( -6.898 -2.827 0.000) 7.455 1.727 ( -7.946 -3.452 0.000) 8.663 2.112 ( 2.735 4.255 0.000) 5.058 2.670 ( 8.127 0.969 0.000) 8.184 3.121 ( -0.091 5.324 0.000) 5.324 3.539 ( -5.902 -4.222 0.000) 7.256 3.767 ( -4.576 5.269 0.000) 6.978 4.005 ( 7.030 0.212 0.000) 7.034 4.006 ( 9.854 -1.527 0.000) 9.972 23.065 ( 5.666 -9.958 0.000) 11.457 24.174 ( -1.219 -0.680 0.000) 1.396 24.811 ( -7.742 -8.551 0.000) 11.535 25.099 ( -1.720 2.660 0.000) 3.167 26.059 ( -5.976 -2.274 0.000) 6.394 26.105 ( 2.348 13.247 0.000) 13.453 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( 11.235 5.067 0.000) 12.324 1.300 ( 19.251 -0.148 0.000) 19.252 1.538 ( -9.425 -2.377 0.000) 9.720 1.566 ( 0.356 1.018 0.000) 1.078 2.011 ( 21.392 10.951 0.000) 24.032 2.167 ( 2.846 3.987 0.000) 4.898 2.816 ( 6.552 -2.445 0.000) 6.993 3.113 ( -0.556 5.667 0.000) 5.694 3.394 ( -8.726 -3.307 0.000) 9.331 3.658 ( -6.485 6.010 0.000) 8.841 4.171 ( 9.591 -1.584 0.000) 9.721 4.215 ( 11.029 -1.853 0.000) 11.184 23.218 ( 9.772 -12.555 0.000) 15.910 24.159 ( -0.038 -1.238 0.000) 1.239 24.638 ( -9.966 -11.005 0.000) 14.847 25.009 ( -7.635 1.028 0.000) 7.704 25.974 ( -2.357 2.638 0.000) 3.538 26.129 ( 0.189 16.485 0.000) 16.486 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( -4.132 3.481 0.000) 5.403 1.344 ( -8.771 -0.879 0.000) 8.815 1.667 ( 16.893 -1.065 0.000) 16.927 1.756 ( 15.733 2.554 0.000) 15.938 2.217 ( 2.113 3.130 0.000) 3.777 2.349 ( 12.751 6.544 0.000) 14.333 2.917 ( 3.792 -4.365 0.000) 5.782 3.109 ( 0.438 5.676 0.000) 5.693 3.215 ( -9.209 -2.269 0.000) 9.484 3.521 ( -7.491 6.973 0.000) 10.234 4.358 ( 9.164 -2.520 0.000) 9.504 4.414 ( 8.947 -2.243 0.000) 9.223 23.434 ( 12.180 -13.122 0.000) 17.904 24.181 ( 2.388 -2.169 0.000) 3.226 24.428 ( -11.575 -12.593 0.000) 17.104 24.818 ( -11.261 -1.068 0.000) 11.311 25.964 ( 0.852 7.855 0.000) 7.902 26.116 ( -1.408 17.647 0.000) 17.704 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( -3.426 3.973 0.000) 5.246 1.199 ( -5.744 1.406 0.000) 5.913 1.957 ( 12.527 -1.538 0.000) 12.621 2.063 ( 14.053 0.324 0.000) 14.056 2.242 ( 0.728 2.909 0.000) 2.999 2.478 ( 0.014 2.876 0.000) 2.876 2.965 ( 1.301 -4.923 0.000) 5.092 3.054 ( -5.917 -1.400 0.000) 6.080 3.152 ( 3.404 6.287 0.000) 7.150 3.376 ( -7.235 7.968 0.000) 10.762 4.510 ( 6.058 -2.928 0.000) 6.728 4.547 ( 4.482 -2.667 0.000) 5.215 23.683 ( 13.261 -13.189 0.000) 18.703 24.193 ( -12.546 -13.268 0.000) 18.260 24.257 ( 5.555 -2.998 0.000) 6.313 24.595 ( -11.218 -2.473 0.000) 11.487 25.993 ( 1.984 12.154 0.000) 12.315 26.080 ( -2.186 17.266 0.000) 17.404 ======================= Grid point 19 (13/112) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( -0.946 3.266 0.000) 3.400 1.132 ( 0.946 3.266 0.000) 3.400 2.138 ( -5.480 -1.433 0.000) 5.664 2.138 ( 5.480 -1.433 0.000) 5.664 2.366 ( -10.074 2.419 0.000) 10.360 2.366 ( 10.074 2.419 0.000) 10.360 2.985 ( -1.530 -3.475 0.000) 3.797 2.985 ( 1.530 -3.475 0.000) 3.797 3.246 ( -5.974 7.952 0.000) 9.946 3.246 ( 5.974 7.952 0.000) 9.946 4.581 ( -1.038 -2.947 0.000) 3.124 4.581 ( 1.038 -2.947 0.000) 3.124 23.942 ( -13.205 -13.293 0.000) 18.737 23.942 ( 13.205 -13.293 0.000) 18.737 24.397 ( -8.850 -3.162 0.000) 9.398 24.397 ( 8.850 -3.162 0.000) 9.398 26.036 ( -2.279 15.377 0.000) 15.545 26.036 ( 2.279 15.377 0.000) 15.545 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 12.251 12.251 0.000) 17.325 1.118 ( 12.910 12.910 0.000) 18.258 1.600 ( -2.392 -2.392 0.000) 3.383 1.609 ( -6.359 -6.359 0.000) 8.993 1.908 ( 19.125 19.125 0.000) 27.047 2.198 ( 4.102 4.102 0.000) 5.802 2.703 ( 2.391 2.391 0.000) 3.382 3.213 ( 3.228 3.228 0.000) 4.566 3.436 ( -6.105 -6.105 0.000) 8.634 3.862 ( 1.077 1.077 0.000) 1.523 4.007 ( 4.520 4.520 0.000) 6.392 4.037 ( 3.531 3.531 0.000) 4.993 22.948 ( -1.226 -1.226 0.000) 1.734 24.150 ( -1.619 -1.619 0.000) 2.290 24.621 ( -10.776 -10.776 0.000) 15.240 25.095 ( -3.623 -3.623 0.000) 5.124 26.028 ( -0.153 -0.153 0.000) 0.216 26.335 ( 9.330 9.330 0.000) 13.194 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 5.980 6.608 0.000) 8.912 1.346 ( 14.404 5.182 0.000) 15.307 1.477 ( -5.978 -3.597 0.000) 6.977 1.610 ( 5.890 4.063 0.000) 7.155 2.257 ( 15.909 13.259 0.000) 20.710 2.263 ( 2.522 5.381 0.000) 5.942 2.759 ( 3.131 -3.146 0.000) 4.438 3.239 ( -0.320 6.118 0.000) 6.126 3.308 ( -6.801 -5.008 0.000) 8.446 3.800 ( -5.419 7.419 0.000) 9.187 4.145 ( 7.257 -0.601 0.000) 7.282 4.173 ( 10.154 -1.825 0.000) 10.317 23.006 ( 6.522 -7.559 0.000) 9.984 24.122 ( -0.976 -2.465 0.000) 2.651 24.397 ( -12.193 -13.363 0.000) 18.089 24.957 ( -10.065 -6.357 0.000) 11.905 26.067 ( 4.031 6.936 0.000) 8.022 26.462 ( 3.996 15.884 0.000) 16.379 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( -5.709 0.253 0.000) 5.714 1.336 ( -2.919 5.804 0.000) 6.497 1.662 ( 15.055 0.935 0.000) 15.084 1.830 ( 13.918 4.924 0.000) 14.763 2.298 ( 1.105 4.906 0.000) 5.029 2.494 ( 7.726 7.508 0.000) 10.773 2.816 ( 2.653 -5.765 0.000) 6.346 3.155 ( -7.317 -3.517 0.000) 8.118 3.249 ( 0.734 7.835 0.000) 7.870 3.679 ( -6.731 8.410 0.000) 10.772 4.299 ( 8.069 -3.059 0.000) 8.630 4.358 ( 8.294 -3.131 0.000) 8.866 23.178 ( 10.717 -11.366 0.000) 15.622 24.121 ( 1.189 -3.732 0.000) 3.917 24.153 ( -12.802 -14.946 0.000) 19.679 24.732 ( -12.422 -7.508 0.000) 14.515 26.168 ( 5.959 12.549 0.000) 13.892 26.499 ( -0.049 19.665 0.000) 19.665 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -2.781 4.039 0.000) 4.904 1.271 ( -3.142 7.383 0.000) 8.024 1.931 ( 12.058 -0.936 0.000) 12.094 2.078 ( 9.735 1.307 0.000) 9.822 2.313 ( 1.408 4.126 0.000) 4.360 2.541 ( -2.735 3.117 0.000) 4.147 2.864 ( 2.476 -5.283 0.000) 5.834 3.020 ( -6.157 -1.865 0.000) 6.434 3.302 ( 4.632 8.409 0.000) 9.600 3.546 ( -6.927 8.697 0.000) 11.119 4.437 ( 5.697 -4.095 0.000) 7.016 4.480 ( 3.976 -3.903 0.000) 5.572 23.407 ( 12.459 -13.621 0.000) 18.460 23.903 ( -12.845 -15.446 0.000) 20.089 24.176 ( 4.544 -5.165 0.000) 6.880 24.496 ( -11.426 -7.356 0.000) 13.589 26.286 ( 5.911 16.779 0.000) 17.790 26.468 ( -2.921 20.804 0.000) 21.008 ======================= Grid point 32 (18/112) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( -0.746 6.827 0.000) 6.868 1.231 ( 0.746 6.827 0.000) 6.868 2.110 ( -5.615 -1.211 0.000) 5.744 2.110 ( 5.615 -1.211 0.000) 5.744 2.420 ( -8.277 2.946 0.000) 8.785 2.420 ( 8.277 2.946 0.000) 8.785 2.923 ( -3.882 -2.969 0.000) 4.887 2.923 ( 3.882 -2.969 0.000) 4.887 3.414 ( -6.482 8.651 0.000) 10.810 3.414 ( 6.482 8.651 0.000) 10.810 4.507 ( -1.196 -4.287 0.000) 4.451 4.507 ( 1.196 -4.287 0.000) 4.451 23.654 ( -12.825 -14.965 0.000) 19.709 23.654 ( 12.825 -14.965 0.000) 19.709 24.301 ( -8.377 -6.462 0.000) 10.580 24.301 ( 8.377 -6.462 0.000) 10.580 26.392 ( -4.821 19.680 0.000) 20.262 26.392 ( 4.821 19.680 0.000) 20.262 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( -3.033 -3.033 0.000) 4.289 1.429 ( 3.062 3.062 0.000) 4.330 1.499 ( 9.662 9.662 0.000) 13.664 1.741 ( 9.301 9.301 0.000) 13.153 2.357 ( 3.827 3.827 0.000) 5.413 2.490 ( 9.872 9.872 0.000) 13.962 2.706 ( -1.851 -1.851 0.000) 2.617 3.192 ( -5.728 -5.728 0.000) 8.101 3.342 ( 3.260 3.260 0.000) 4.610 3.881 ( -0.442 -0.442 0.000) 0.626 4.167 ( 3.178 3.178 0.000) 4.495 4.191 ( 4.648 4.648 0.000) 6.573 22.944 ( 0.977 0.977 0.000) 1.382 24.073 ( -2.246 -2.246 0.000) 3.177 24.130 ( -13.864 -13.864 0.000) 19.607 24.780 ( -11.177 -11.177 0.000) 15.807 26.233 ( 9.683 9.683 0.000) 13.694 26.711 ( 9.501 9.501 0.000) 13.437 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( -1.304 2.382 0.000) 2.715 1.456 ( -0.014 6.139 0.000) 6.139 1.710 ( 11.463 4.012 0.000) 12.145 1.943 ( 10.571 6.516 0.000) 12.418 2.398 ( 0.356 5.166 0.000) 5.179 2.613 ( 2.317 4.115 0.000) 4.722 2.701 ( 1.513 -5.854 0.000) 6.046 3.088 ( -4.996 -3.111 0.000) 5.886 3.385 ( 1.976 5.482 0.000) 5.828 3.808 ( -5.768 3.835 0.000) 6.926 4.261 ( 5.915 -0.348 0.000) 5.925 4.315 ( 6.601 -0.528 0.000) 6.622 23.025 ( 6.771 -4.276 0.000) 8.009 23.865 ( -13.271 -14.337 0.000) 19.536 24.045 ( -0.411 -3.881 0.000) 3.902 24.549 ( -12.092 -10.775 0.000) 16.196 26.428 ( 10.060 13.677 0.000) 16.978 26.833 ( 3.122 14.099 0.000) 14.441 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 0.984 6.957 0.000) 7.027 1.436 ( -1.881 9.154 0.000) 9.345 1.926 ( 10.349 0.551 0.000) 10.364 2.110 ( 5.039 1.828 0.000) 5.360 2.395 ( 0.847 4.268 0.000) 4.351 2.586 ( -4.429 1.252 0.000) 4.602 2.762 ( 4.560 -5.090 0.000) 6.834 2.986 ( -5.729 -1.594 0.000) 5.947 3.446 ( 4.587 5.748 0.000) 7.354 3.684 ( -6.724 4.827 0.000) 8.277 4.372 ( 4.893 -2.115 0.000) 5.331 4.415 ( 3.242 -2.227 0.000) 3.933 23.189 ( 9.703 -8.467 0.000) 12.878 23.618 ( -12.161 -13.536 0.000) 18.196 24.067 ( 2.836 -5.767 0.000) 6.426 24.328 ( -10.278 -9.494 0.000) 13.992 26.613 ( 8.734 16.287 0.000) 18.481 26.840 ( -2.117 16.779 0.000) 16.912 ======================= Grid point 45 (22/112) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( -2.299 9.526 0.000) 9.800 1.392 ( 2.299 9.526 0.000) 9.800 2.092 ( -5.987 -0.671 0.000) 6.024 2.092 ( 5.987 -0.671 0.000) 6.024 2.473 ( -6.244 2.377 0.000) 6.681 2.473 ( 6.244 2.377 0.000) 6.681 2.869 ( -6.095 -2.700 0.000) 6.666 2.869 ( 6.095 -2.700 0.000) 6.666 3.555 ( -6.330 5.262 0.000) 8.231 3.555 ( 6.330 5.262 0.000) 8.231 4.434 ( -1.242 -2.649 0.000) 2.925 4.434 ( 1.242 -2.649 0.000) 2.925 23.392 ( -11.081 -11.558 0.000) 16.012 23.392 ( 11.081 -11.558 0.000) 16.012 24.160 ( -6.801 -7.720 0.000) 10.288 24.160 ( 6.801 -7.720 0.000) 10.288 26.759 ( -6.065 17.427 0.000) 18.452 26.759 ( 6.065 17.427 0.000) 18.452 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 4.054 4.054 0.000) 5.734 1.560 ( 4.245 4.245 0.000) 6.003 1.815 ( 6.504 6.504 0.000) 9.198 2.068 ( 5.843 5.843 0.000) 8.263 2.484 ( 2.670 2.670 0.000) 3.776 2.609 ( -2.064 -2.064 0.000) 2.919 2.642 ( -1.071 -1.071 0.000) 1.515 3.034 ( -2.962 -2.962 0.000) 4.189 3.459 ( 2.680 2.680 0.000) 3.791 3.811 ( -3.136 -3.136 0.000) 4.435 4.293 ( 3.309 3.309 0.000) 4.680 4.347 ( 3.177 3.177 0.000) 4.493 23.004 ( 1.757 1.757 0.000) 2.485 23.604 ( -12.409 -12.409 0.000) 17.549 23.982 ( -2.353 -2.353 0.000) 3.327 24.335 ( -10.783 -10.783 0.000) 15.249 26.685 ( 12.491 12.491 0.000) 17.664 27.037 ( 6.914 6.914 0.000) 9.778 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 4.499 8.340 0.000) 9.476 1.609 ( 0.644 8.216 0.000) 8.241 1.952 ( 7.279 2.020 0.000) 7.554 2.138 ( 0.471 0.721 0.000) 0.862 2.481 ( -0.431 4.686 0.000) 4.706 2.589 ( -3.792 -0.742 0.000) 3.864 2.670 ( 6.471 -4.233 0.000) 7.732 2.950 ( -5.868 -2.533 0.000) 6.392 3.517 ( 3.764 1.827 0.000) 4.184 3.718 ( -5.681 -1.112 0.000) 5.789 4.367 ( 3.654 1.454 0.000) 3.933 4.405 ( 2.127 1.034 0.000) 2.365 23.078 ( 5.536 -3.078 0.000) 6.334 23.385 ( -10.098 -10.305 0.000) 14.428 23.964 ( 0.724 -4.519 0.000) 4.577 24.145 ( -8.437 -8.931 0.000) 12.286 26.903 ( 9.669 13.257 0.000) 16.408 27.105 ( 0.186 10.231 0.000) 10.233 ======================= Grid point 58 (25/112) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( -2.890 9.901 0.000) 10.314 1.586 ( 2.890 9.901 0.000) 10.314 2.082 ( -5.561 -0.505 0.000) 5.584 2.082 ( 5.561 -0.505 0.000) 5.584 2.514 ( -3.417 1.951 0.000) 3.935 2.514 ( 3.417 1.951 0.000) 3.935 2.813 ( -7.743 -3.110 0.000) 8.344 2.813 ( 7.743 -3.110 0.000) 8.344 3.608 ( -5.418 0.326 0.000) 5.428 3.608 ( 5.418 0.326 0.000) 5.428 4.416 ( -1.092 0.648 0.000) 1.270 4.416 ( 1.092 0.648 0.000) 1.270 23.210 ( -7.932 -7.160 0.000) 10.685 23.210 ( 7.932 -7.160 0.000) 10.685 24.016 ( -4.700 -6.772 0.000) 8.243 24.016 ( 4.700 -6.772 0.000) 8.243 27.052 ( -5.414 12.450 0.000) 13.577 27.052 ( 5.414 12.450 0.000) 13.577 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 6.879 6.879 0.000) 9.728 1.734 ( 4.082 4.082 0.000) 5.773 2.003 ( 3.209 3.209 0.000) 4.539 2.128 ( -1.874 -1.874 0.000) 2.650 2.562 ( 1.314 1.314 0.000) 1.858 2.567 ( -1.183 -1.183 0.000) 1.674 2.628 ( 2.555 2.555 0.000) 3.613 2.874 ( -5.480 -5.480 0.000) 7.750 3.544 ( 1.594 1.594 0.000) 2.254 3.664 ( -3.818 -3.818 0.000) 5.399 4.410 ( 2.400 2.400 0.000) 3.395 4.434 ( 1.364 1.364 0.000) 1.929 23.060 ( 0.991 0.991 0.000) 1.402 23.218 ( -7.015 -7.015 0.000) 9.921 23.902 ( -1.579 -1.579 0.000) 2.234 23.994 ( -6.271 -6.271 0.000) 8.869 27.119 ( 8.748 8.748 0.000) 12.371 27.236 ( 3.295 3.295 0.000) 4.660 ======================= Grid point 71 (27/112) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( -2.029 6.851 0.000) 7.145 1.755 ( 2.029 6.851 0.000) 7.145 2.072 ( -3.583 -0.518 0.000) 3.620 2.072 ( 3.583 -0.518 0.000) 3.620 2.554 ( -0.083 2.266 0.000) 2.268 2.554 ( 0.083 2.266 0.000) 2.268 2.746 ( -7.204 -3.693 0.000) 8.095 2.746 ( 7.204 -3.693 0.000) 8.095 3.591 ( -3.285 -1.327 0.000) 3.543 3.591 ( 3.285 -1.327 0.000) 3.543 4.442 ( -0.673 1.531 0.000) 1.672 4.442 ( 0.673 1.531 0.000) 1.672 23.110 ( -4.063 -3.269 0.000) 5.214 23.110 ( 4.063 -3.269 0.000) 5.214 23.909 ( -2.387 -3.947 0.000) 4.612 23.909 ( 2.387 -3.947 0.000) 4.612 27.236 ( -3.155 6.405 0.000) 7.140 27.236 ( 3.155 6.405 0.000) 7.140 ======================= Grid point 90 (28/112) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( 0.000 0.000 0.000) 0.000 1.826 ( 0.000 0.000 0.000) 0.000 2.065 ( 0.000 0.000 0.000) 0.000 2.065 ( 0.000 0.000 0.000) 0.000 2.587 ( -0.000 -0.000 0.000) 0.000 2.587 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 3.576 ( 0.000 0.000 0.000) 0.000 3.576 ( 0.000 0.000 0.000) 0.000 4.459 ( 0.000 0.000 0.000) 0.000 4.459 ( 0.000 0.000 0.000) 0.000 23.079 ( 0.000 0.000 0.000) 0.000 23.079 ( 0.000 0.000 0.000) 0.000 23.870 ( 0.000 0.000 0.000) 0.000 23.870 ( 0.000 0.000 0.000) 0.000 27.298 ( 0.000 0.000 0.000) 0.000 27.298 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( -0.000 -0.000 17.054) 17.054 0.433 ( 0.000 0.000 20.221) 20.221 0.433 ( 0.000 0.000 20.221) 20.221 1.894 ( 0.000 0.000 -7.275) 7.275 1.928 ( 0.000 0.000 -6.880) 6.880 1.928 ( 0.000 0.000 -6.880) 6.880 3.094 ( -0.000 0.000 2.725) 2.725 3.094 ( 0.000 0.000 2.725) 2.725 3.206 ( 0.000 0.000 1.708) 1.708 3.801 ( 0.000 0.000 -0.751) 0.751 3.801 ( 0.000 0.000 -0.751) 0.751 3.897 ( 0.000 0.000 1.617) 1.617 23.073 ( -0.000 -0.000 0.425) 0.425 23.073 ( -0.000 -0.000 0.425) 0.425 24.212 ( 0.000 0.000 0.061) 0.061 25.043 ( 0.000 0.000 0.061) 0.061 25.043 ( 0.000 0.000 0.061) 0.061 28.765 ( -0.000 -0.000 0.808) 0.808 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( 13.720 0.000 -0.978) 13.754 0.626 ( 16.611 0.000 13.764) 21.572 0.913 ( 28.489 0.000 13.580) 31.560 1.766 ( -9.005 0.000 -8.335) 12.270 1.947 ( 1.970 0.000 -6.562) 6.851 2.047 ( 4.290 0.000 0.680) 4.344 2.642 ( -12.532 0.000 14.520) 19.180 3.091 ( -0.303 0.000 2.551) 2.569 3.455 ( 3.508 0.000 -10.750) 11.308 3.777 ( -2.450 0.000 -0.702) 2.548 3.913 ( 2.300 0.000 1.654) 2.833 3.936 ( 10.256 0.000 2.415) 10.536 23.108 ( 3.608 0.000 0.408) 3.631 24.052 ( 59.346 0.000 -42.163) 72.798 24.212 ( 2.899 0.000 -2.618) 3.907 25.012 ( -3.175 0.000 0.046) 3.175 25.081 ( 4.036 0.000 -0.185) 4.040 27.887 ( -61.681 0.000 38.004) 72.449 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 19.297 0.000 -12.030) 22.740 0.990 ( 19.765 0.000 8.208) 21.401 1.405 ( 13.862 0.000 -1.217) 13.915 1.641 ( 4.723 0.000 3.871) 6.106 1.995 ( -7.759 0.000 13.844) 15.870 2.001 ( 3.500 0.000 -5.678) 6.670 2.647 ( 7.968 0.000 -0.490) 7.983 3.082 ( -0.603 0.000 2.064) 2.151 3.437 ( -4.110 0.000 -10.873) 11.624 3.706 ( -4.795 0.000 -0.559) 4.827 3.994 ( 6.338 0.000 1.095) 6.432 4.148 ( 11.300 0.000 6.777) 13.176 23.212 ( 6.959 0.000 0.360) 6.968 24.184 ( -0.774 0.000 0.640) 1.004 24.883 ( 18.959 0.000 -21.349) 28.552 24.921 ( -6.197 0.000 0.008) 6.197 25.248 ( 15.667 0.000 -13.080) 20.409 26.871 ( -41.742 0.000 29.355) 51.030 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 12.072 0.000 -14.347) 18.750 1.370 ( 19.043 0.000 5.225) 19.747 1.420 ( 1.513 0.000 -6.545) 6.717 1.809 ( -10.122 0.000 15.249) 18.303 2.014 ( 20.980 0.000 9.377) 22.980 2.078 ( 4.158 0.000 -4.394) 6.050 2.817 ( 8.050 0.000 -2.293) 8.370 3.068 ( -0.725 0.000 1.368) 1.548 3.324 ( -6.896 0.000 -8.669) 11.078 3.592 ( -6.847 0.000 -0.340) 6.855 4.153 ( 9.609 0.000 -0.340) 9.615 4.365 ( 10.679 0.000 8.067) 13.384 23.375 ( 9.800 0.000 0.285) 9.804 24.175 ( 0.092 0.000 0.417) 0.427 24.774 ( -8.904 0.000 -0.033) 8.904 24.987 ( -3.016 0.000 1.722) 3.473 25.567 ( 13.205 0.000 -16.073) 20.802 26.249 ( -22.668 0.000 9.475) 24.569 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 0.765 0.000 -7.216) 7.257 1.566 ( -1.463 0.000 8.302) 8.429 1.646 ( 6.250 0.000 -1.124) 6.350 1.717 ( 16.352 0.000 3.226) 16.667 2.154 ( 3.420 0.000 -2.902) 4.485 2.343 ( 11.497 0.000 4.304) 12.276 2.936 ( 4.157 0.000 -2.539) 4.870 3.058 ( -0.140 0.000 0.641) 0.656 3.196 ( -5.366 0.000 -3.393) 6.349 3.444 ( -8.200 0.000 -0.093) 8.201 4.351 ( 10.275 0.000 -0.667) 10.297 4.547 ( 7.596 0.000 7.243) 10.496 23.588 ( 11.910 0.000 0.191) 11.911 24.194 ( 2.059 0.000 -0.739) 2.188 24.578 ( -11.120 0.000 -0.055) 11.120 24.833 ( -11.552 0.000 2.919) 11.915 25.745 ( 5.832 0.000 -8.026) 9.922 25.965 ( -7.886 0.000 -0.547) 7.905 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.42 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 3.315 0.000 2.265) 4.015 1.383 ( -10.083 0.000 13.765) 17.063 1.947 ( 16.549 0.000 -9.571) 19.117 1.992 ( 11.568 0.000 1.571) 11.674 2.196 ( 0.494 0.000 -1.382) 1.468 2.420 ( -3.755 0.000 -3.895) 5.410 3.003 ( 3.640 0.000 -0.136) 3.642 3.073 ( 2.020 0.000 0.161) 2.026 3.128 ( -2.264 0.000 2.417) 3.312 3.283 ( -8.060 0.000 0.081) 8.060 4.532 ( 7.913 0.000 0.552) 7.932 4.648 ( 2.575 0.000 5.226) 5.826 23.832 ( 13.123 0.000 0.093) 13.124 24.261 ( 4.973 0.000 -2.270) 5.467 24.346 ( -12.661 0.000 -0.042) 12.661 24.594 ( -11.951 0.000 -0.871) 11.982 25.819 ( 2.303 0.000 -3.346) 4.062 25.880 ( -2.174 0.000 -1.792) 2.817 ======================= Grid point 175 (35/112) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( -7.528 0.000 9.559) 12.167 1.208 ( 7.528 0.000 9.559) 12.167 2.155 ( -5.097 0.000 0.065) 5.097 2.155 ( 5.097 0.000 0.065) 5.097 2.242 ( -13.129 0.000 -8.655) 15.725 2.242 ( 13.129 0.000 -8.655) 15.725 3.077 ( -3.415 0.000 2.954) 4.516 3.077 ( 3.415 0.000 2.954) 4.516 3.147 ( -5.595 0.000 0.086) 5.595 3.147 ( 5.595 0.000 0.086) 5.595 4.642 ( -3.132 0.000 2.761) 4.175 4.642 ( 3.132 0.000 2.761) 4.175 24.091 ( -13.365 0.000 0.010) 13.365 24.091 ( 13.365 0.000 0.010) 13.365 24.392 ( -8.600 0.000 -2.801) 9.045 24.392 ( 8.600 0.000 -2.801) 9.045 25.851 ( -1.233 0.000 -1.710) 2.108 25.851 ( 1.233 0.000 -1.710) 2.108 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 13.493 13.493 -6.563) 20.180 0.707 ( 11.062 11.062 12.470) 20.006 1.167 ( 20.301 20.301 9.339) 30.191 1.694 ( -5.758 -5.758 -6.270) 10.277 1.985 ( 2.800 2.800 -6.820) 7.886 2.044 ( -1.622 -1.622 7.359) 7.709 2.580 ( -1.136 -1.136 6.917) 7.102 3.134 ( 1.977 1.977 2.447) 3.715 3.434 ( -1.632 -1.632 -11.154) 11.390 3.857 ( 2.813 2.813 -0.478) 4.007 3.918 ( 1.219 1.219 3.574) 3.968 3.938 ( 3.666 3.666 2.778) 5.882 23.034 ( -1.716 -1.716 1.095) 2.662 24.197 ( -0.750 -0.750 0.146) 1.070 24.593 ( 36.553 36.553 -42.249) 66.762 24.936 ( -5.560 -5.560 -0.244) 7.868 25.172 ( 7.721 7.721 -2.110) 11.121 27.429 ( -37.423 -37.423 38.069) 65.194 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.17 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 16.550 10.210 -11.017) 22.350 1.011 ( 18.247 3.557 8.505) 20.443 1.452 ( 0.655 1.276 -7.762) 7.894 1.719 ( 16.162 10.041 9.040) 21.065 1.953 ( -6.936 -3.694 14.096) 16.139 2.045 ( 3.314 3.780 -6.018) 7.841 2.653 ( 6.992 0.853 -1.118) 7.132 3.145 ( -0.484 5.271 1.925) 5.632 3.387 ( -3.603 -4.041 -10.783) 12.066 3.799 ( -5.434 8.242 1.068) 9.929 3.993 ( 5.848 0.112 1.062) 5.945 4.110 ( 11.075 -3.578 6.112) 13.146 23.079 ( 5.539 -9.187 1.172) 10.792 24.177 ( -1.100 -0.858 0.344) 1.436 24.807 ( -7.626 -8.710 -0.378) 11.583 25.043 ( 8.170 9.638 -8.057) 14.985 25.440 ( 18.897 17.495 -19.051) 32.033 26.725 ( -31.717 -13.124 22.586) 41.089 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.25 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 10.034 6.122 -12.543) 17.190 1.370 ( 17.183 0.668 4.925) 17.887 1.436 ( 4.460 1.621 -4.893) 6.816 1.787 ( -9.088 -2.027 14.741) 17.436 2.102 ( 14.636 7.182 4.128) 16.818 2.120 ( 7.818 5.072 -1.443) 9.430 2.793 ( 6.489 -2.253 -2.125) 7.190 3.129 ( -0.829 5.645 1.289) 5.849 3.293 ( -5.837 -2.655 -8.039) 10.283 3.674 ( -7.247 7.524 0.769) 10.475 4.143 ( 9.204 -0.863 -0.232) 9.247 4.327 ( 10.718 -3.818 7.151) 13.438 23.229 ( 9.570 -11.958 0.897) 15.342 24.162 ( -0.294 -1.394 0.213) 1.441 24.637 ( -9.824 -11.249 -0.164) 14.936 25.049 ( -6.097 2.823 3.830) 7.734 25.748 ( 11.588 15.288 -13.255) 23.317 26.256 ( -15.912 1.970 4.407) 16.628 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.33 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 0.630 4.201 -5.662) 7.078 1.570 ( -4.023 0.389 10.891) 11.617 1.647 ( 10.014 0.422 -1.494) 10.134 1.735 ( 15.635 1.836 1.899) 15.856 2.182 ( 2.997 2.850 -3.152) 5.200 2.390 ( 9.239 4.369 2.387) 10.495 2.891 ( 3.826 -3.964 -2.111) 5.900 3.121 ( -0.224 5.934 0.877) 6.002 3.179 ( -4.921 -1.651 -2.809) 5.902 3.524 ( -7.953 7.379 0.169) 10.850 4.333 ( 9.903 -1.682 -0.412) 10.053 4.509 ( 7.675 -3.730 6.494) 10.723 23.440 ( 11.975 -12.779 0.555) 17.522 24.174 ( 1.681 -2.084 -0.665) 2.758 24.428 ( -11.521 -12.690 0.011) 17.140 24.845 ( -13.423 -1.179 2.665) 13.736 25.902 ( 5.060 12.955 -5.100) 14.814 26.081 ( -3.857 12.473 -3.590) 13.540 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.42 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 3.053 4.088 2.836) 5.837 1.398 ( -9.183 1.669 13.547) 16.451 1.924 ( 13.678 -1.218 -5.672) 14.857 2.023 ( 12.906 1.944 -0.723) 13.072 2.218 ( 0.491 2.309 -1.962) 3.070 2.439 ( -3.785 1.913 -4.461) 6.155 2.958 ( 3.190 -3.718 0.383) 4.913 3.072 ( -3.482 -1.545 0.856) 3.905 3.169 ( 2.745 5.665 1.544) 6.482 3.374 ( -7.178 7.840 -0.121) 10.631 4.508 ( 7.549 -2.429 0.723) 7.963 4.612 ( 2.741 -3.505 4.782) 6.531 23.686 ( 13.127 -13.033 0.262) 18.500 24.193 ( -12.444 -13.182 0.042) 18.128 24.235 ( 4.736 -2.719 -1.935) 5.794 24.581 ( -12.805 -2.564 -1.124) 13.108 25.973 ( 2.667 13.399 -1.863) 13.788 26.042 ( -1.244 15.879 -3.359) 16.278 ======================= Grid point 188 (41/112) ======================= q-point: (-0.50 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -6.841 3.212 9.523) 12.158 1.239 ( 6.841 3.212 9.523) 12.158 2.123 ( -5.474 -2.143 -2.022) 6.216 2.123 ( 5.474 -2.143 -2.022) 6.216 2.293 ( -9.391 4.012 -5.815) 11.752 2.293 ( 9.391 4.012 -5.815) 11.752 3.014 ( -2.710 -3.857 2.142) 5.177 3.014 ( 2.710 -3.857 2.142) 5.177 3.251 ( -5.452 7.787 0.453) 9.517 3.251 ( 5.452 7.787 0.453) 9.517 4.611 ( -2.849 -3.071 2.658) 4.961 4.611 ( 2.849 -3.071 2.658) 4.961 23.943 ( -13.160 -13.212 0.111) 18.648 23.943 ( 13.160 -13.212 0.111) 18.648 24.368 ( -8.934 -2.876 -2.590) 9.736 24.368 ( 8.934 -2.876 -2.590) 9.736 26.014 ( -1.712 15.186 -1.870) 15.396 26.014 ( 1.712 15.186 -1.870) 15.396 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 12.831 12.831 -10.406) 20.918 1.157 ( 11.364 11.364 7.800) 17.864 1.439 ( -0.937 -0.937 -7.024) 7.147 1.855 ( -5.162 -5.162 13.763) 15.580 2.006 ( 16.169 16.169 8.048) 24.242 2.128 ( 4.293 4.293 -6.451) 8.858 2.686 ( 2.472 2.472 -1.463) 3.790 3.236 ( 3.099 3.099 1.935) 4.791 3.305 ( -4.009 -4.009 -9.809) 11.330 3.958 ( 0.723 0.723 6.167) 6.252 4.005 ( 4.561 4.561 -0.120) 6.452 4.063 ( 2.834 2.834 2.745) 4.858 22.971 ( -1.149 -1.149 1.923) 2.517 24.152 ( -1.601 -1.601 0.255) 2.278 24.614 ( -10.834 -10.834 -0.657) 15.336 25.140 ( -0.455 -0.455 3.855) 3.908 25.796 ( 16.170 16.170 -14.662) 27.164 26.469 ( -10.368 -10.368 6.229) 15.931 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.25 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 5.071 7.678 -8.344) 12.421 1.419 ( 13.722 4.783 5.015) 15.373 1.495 ( 9.219 5.005 -2.955) 10.899 1.741 ( -6.062 -2.453 13.351) 14.867 2.203 ( 3.419 5.131 -5.446) 8.226 2.307 ( 13.380 10.737 3.688) 17.547 2.741 ( 3.040 -2.674 -1.557) 4.337 3.219 ( -3.753 -1.721 -5.225) 6.659 3.270 ( -0.464 4.825 0.694) 4.896 3.847 ( -7.555 9.178 3.216) 12.315 4.133 ( 7.459 0.351 0.057) 7.468 4.232 ( 10.500 -5.285 4.204) 12.485 23.025 ( 6.165 -7.371 1.644) 9.750 24.123 ( -1.098 -2.416 0.177) 2.660 24.391 ( -12.027 -13.510 -0.550) 18.096 25.019 ( -11.284 -6.427 5.721) 14.190 26.027 ( 8.237 11.921 -3.828) 14.987 26.379 ( 0.400 10.683 -7.304) 12.947 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 0.865 6.512 -2.027) 6.875 1.584 ( -5.539 1.286 13.523) 14.670 1.676 ( 12.393 2.690 0.076) 12.682 1.792 ( 14.703 4.196 -1.270) 15.343 2.258 ( 2.053 4.610 -3.695) 6.255 2.486 ( 4.364 4.684 -1.701) 6.624 2.806 ( 3.740 -4.348 -0.485) 5.755 3.136 ( -4.926 -2.546 -1.615) 5.776 3.265 ( 0.763 8.003 1.414) 8.163 3.693 ( -7.977 9.110 1.024) 12.152 4.295 ( 8.639 -1.951 0.302) 8.862 4.414 ( 7.831 -5.509 4.280) 10.487 23.190 ( 10.320 -11.264 0.995) 15.309 24.118 ( 0.687 -3.535 -0.331) 3.616 24.150 ( -12.540 -15.017 -0.233) 19.566 24.753 ( -14.680 -7.945 2.038) 16.816 26.162 ( 6.334 13.698 -0.561) 15.102 26.411 ( 1.463 18.866 -7.781) 20.460 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.42 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 2.798 7.190 4.171) 8.770 1.454 ( -6.802 4.225 12.529) 14.870 1.915 ( 11.339 0.408 -2.527) 11.624 2.056 ( 10.274 1.625 -0.954) 10.445 2.282 ( 1.184 3.980 -2.685) 4.945 2.486 ( -3.507 2.567 -5.133) 6.726 2.877 ( 3.286 -4.492 1.249) 5.704 3.032 ( -5.371 -2.233 0.791) 5.870 3.314 ( 4.162 8.251 1.047) 9.300 3.545 ( -7.218 8.866 -0.121) 11.434 4.447 ( 6.526 -3.489 1.161) 7.491 4.523 ( 3.157 -5.242 3.472) 7.036 23.412 ( 12.213 -13.610 0.439) 18.292 23.903 ( -12.743 -15.523 -0.004) 20.084 24.162 ( 4.005 -4.624 -1.190) 6.232 24.484 ( -12.492 -7.086 -1.010) 14.397 26.277 ( 5.361 16.978 -0.788) 17.822 26.414 ( -1.246 20.337 -4.761) 20.924 ======================= Grid point 201 (46/112) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( -5.322 6.471 9.167) 12.420 1.334 ( 5.322 6.471 9.167) 12.420 2.091 ( -5.799 -0.970 -2.109) 6.246 2.091 ( 5.799 -0.970 -2.109) 6.246 2.375 ( -7.224 4.129 -3.769) 9.134 2.375 ( 7.224 4.129 -3.769) 9.134 2.941 ( -3.781 -3.591 1.436) 5.409 2.941 ( 3.781 -3.591 1.436) 5.409 3.415 ( -6.046 8.537 0.126) 10.462 3.415 ( 6.046 8.537 0.126) 10.462 4.533 ( -2.108 -4.579 2.315) 5.547 4.533 ( 2.108 -4.579 2.315) 5.547 23.656 ( -12.730 -15.002 0.153) 19.675 23.656 ( 12.730 -15.002 0.153) 19.675 24.281 ( -8.284 -5.831 -1.803) 10.290 24.281 ( 8.284 -5.831 -1.803) 10.290 26.366 ( -3.643 19.392 -2.280) 19.862 26.366 ( 3.643 19.392 -2.280) 19.862 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 3.668 3.668 -3.105) 6.045 1.561 ( 9.192 9.192 5.699) 14.194 1.628 ( 5.941 5.941 4.552) 9.556 1.714 ( 2.286 2.286 4.042) 5.176 2.297 ( 4.148 4.148 -5.540) 8.069 2.483 ( 6.344 6.344 -1.294) 9.065 2.707 ( -0.189 -0.189 0.275) 0.383 3.157 ( -3.463 -3.463 -2.754) 5.619 3.362 ( 3.218 3.218 1.687) 4.854 3.946 ( -1.647 -1.647 5.427) 5.906 4.178 ( 3.280 3.280 0.962) 4.738 4.188 ( 4.565 4.565 -0.237) 6.460 22.962 ( 0.663 0.663 1.500) 1.769 24.076 ( -2.228 -2.228 0.269) 3.163 24.124 ( -13.755 -13.755 -0.569) 19.461 24.822 ( -12.757 -12.757 3.833) 18.443 26.235 ( 10.302 10.302 0.204) 14.571 26.599 ( 10.147 10.147 -10.017) 17.500 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( 2.676 6.327 1.681) 7.072 1.625 ( -2.545 2.759 12.434) 12.988 1.751 ( 9.989 4.937 3.411) 11.653 1.899 ( 11.910 6.678 -3.572) 14.114 2.352 ( 1.293 4.891 -4.261) 6.615 2.540 ( 0.525 0.307 -5.805) 5.836 2.738 ( 2.376 -2.385 2.269) 4.060 3.087 ( -3.952 -2.319 -0.030) 4.583 3.402 ( 1.764 5.538 1.528) 6.010 3.835 ( -7.532 4.227 2.201) 8.913 4.274 ( 6.196 0.268 1.211) 6.319 4.327 ( 7.130 -2.405 1.051) 7.598 23.035 ( 6.359 -4.524 0.847) 7.850 23.861 ( -13.118 -14.349 -0.357) 19.445 24.047 ( -0.536 -3.572 0.200) 3.618 24.561 ( -13.358 -11.194 1.137) 17.466 26.431 ( 9.693 13.723 0.319) 16.804 26.744 ( 4.614 14.498 -7.841) 17.117 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.42 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 3.518 8.418 5.420) 10.612 1.563 ( -3.732 6.781 10.355) 12.928 1.938 ( 8.975 1.877 0.611) 9.190 2.091 ( 5.911 1.966 -1.373) 6.378 2.363 ( 1.387 4.193 -2.966) 5.320 2.528 ( -2.149 1.607 -4.836) 5.530 2.785 ( 3.080 -4.955 1.578) 6.044 2.993 ( -5.811 -1.811 0.502) 6.107 3.457 ( 4.089 5.815 0.936) 7.170 3.688 ( -7.307 5.139 0.327) 8.939 4.389 ( 5.026 -1.965 1.545) 5.613 4.432 ( 3.385 -3.449 1.538) 5.072 23.192 ( 9.454 -8.657 0.265) 12.822 23.616 ( -12.069 -13.625 -0.150) 18.202 24.065 ( 2.562 -5.139 -0.161) 5.745 24.323 ( -10.717 -8.988 -0.354) 13.992 26.603 ( 7.790 16.072 -0.827) 17.879 26.781 ( -0.622 16.679 -5.207) 17.484 ======================= Grid point 214 (50/112) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( -4.143 8.770 8.155) 12.672 1.484 ( 4.143 8.770 8.155) 12.672 2.084 ( -5.339 0.110 -0.955) 5.425 2.084 ( 5.339 0.110 -0.955) 5.425 2.446 ( -5.752 3.109 -2.366) 6.953 2.446 ( 5.752 3.109 -2.366) 6.953 2.874 ( -5.855 -3.335 0.422) 6.752 2.874 ( 5.855 -3.335 0.422) 6.752 3.557 ( -6.074 5.447 0.177) 8.160 3.557 ( 6.074 5.447 0.177) 8.160 4.453 ( -1.249 -3.155 1.640) 3.769 4.453 ( 1.249 -3.155 1.640) 3.769 23.392 ( -10.992 -11.700 -0.015) 16.054 23.392 ( 10.992 -11.700 -0.015) 16.054 24.153 ( -6.656 -6.927 -0.561) 9.624 24.153 ( 6.656 -6.927 -0.561) 9.624 26.727 ( -4.751 17.133 -2.779) 17.995 26.727 ( 4.751 17.133 -2.779) 17.995 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 5.699 5.699 4.217) 9.096 1.679 ( 2.350 2.350 9.863) 10.408 1.861 ( 6.210 6.210 4.359) 9.805 2.037 ( 6.806 6.806 -2.827) 10.032 2.437 ( 2.968 2.968 -4.399) 6.080 2.516 ( -0.827 -0.827 -5.938) 6.052 2.702 ( -1.821 -1.821 2.751) 3.769 3.040 ( -2.966 -2.966 0.602) 4.238 3.476 ( 2.590 2.590 1.525) 3.968 3.832 ( -3.940 -3.940 1.853) 5.872 4.311 ( 3.313 3.313 1.619) 4.958 4.342 ( 3.169 3.169 -0.443) 4.504 23.008 ( 1.438 1.438 0.323) 2.059 23.600 ( -12.374 -12.374 -0.318) 17.503 23.989 ( -2.144 -2.144 0.662) 3.104 24.341 ( -10.934 -10.934 0.594) 15.474 26.683 ( 11.939 11.939 -0.141) 16.884 26.961 ( 7.729 7.729 -6.725) 12.833 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.42 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 5.226 8.249 5.581) 11.247 1.700 ( -0.410 6.751 7.785) 10.312 1.984 ( 6.207 2.750 2.934) 7.396 2.126 ( 1.458 1.370 -0.987) 2.230 2.447 ( 0.584 4.588 -3.131) 5.585 2.545 ( 0.253 0.100 -3.709) 3.719 2.691 ( 2.747 -4.428 1.402) 5.396 2.953 ( -6.172 -2.637 0.288) 6.718 3.530 ( 3.401 1.946 1.126) 4.077 3.726 ( -6.067 -1.072 0.704) 6.201 4.382 ( 3.359 1.159 1.337) 3.797 4.405 ( 2.529 0.530 0.035) 2.584 23.077 ( 5.363 -3.299 -0.116) 6.297 23.382 ( -10.090 -10.383 -0.283) 14.481 23.973 ( 0.738 -3.989 0.859) 4.147 24.151 ( -8.358 -8.397 0.539) 11.860 26.886 ( 8.717 12.757 -1.450) 15.519 27.046 ( 1.226 10.434 -5.109) 11.682 ======================= Grid point 227 (53/112) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( -3.545 8.884 6.514) 11.573 1.660 ( 3.545 8.884 6.514) 11.573 2.091 ( -4.356 0.481 0.809) 4.457 2.091 ( 4.356 0.481 0.809) 4.457 2.495 ( -3.675 2.027 -1.814) 4.572 2.495 ( 3.675 2.027 -1.814) 4.572 2.811 ( -7.835 -3.197 -0.160) 8.464 2.811 ( 7.835 -3.197 -0.160) 8.464 3.614 ( -5.221 0.556 0.578) 5.283 3.614 ( 5.221 0.556 0.578) 5.283 4.424 ( -0.692 0.151 0.734) 1.020 4.424 ( 0.692 0.151 0.734) 1.020 23.207 ( -7.905 -7.310 -0.274) 10.771 23.207 ( 7.905 -7.310 -0.274) 10.771 24.024 ( -4.572 -6.065 0.745) 7.631 24.024 ( 4.572 -6.065 0.745) 7.631 27.015 ( -4.304 12.209 -3.243) 13.345 27.015 ( 4.304 12.209 -3.243) 13.345 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.42 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 6.540 6.540 4.893) 10.464 1.801 ( 3.138 3.138 5.713) 7.234 2.041 ( 3.074 3.074 3.579) 5.631 2.134 ( -0.772 -0.772 0.595) 1.243 2.524 ( 1.480 1.480 -3.550) 4.121 2.541 ( 0.082 0.082 -2.203) 2.206 2.645 ( 1.512 1.512 1.173) 2.438 2.876 ( -5.443 -5.443 0.319) 7.705 3.556 ( 1.449 1.449 1.094) 2.323 3.671 ( -3.822 -3.822 0.680) 5.448 4.418 ( 2.008 2.008 0.721) 2.930 4.431 ( 1.447 1.447 -0.276) 2.065 23.056 ( 0.883 0.883 -0.407) 1.314 23.213 ( -7.080 -7.080 -0.401) 10.020 23.920 ( -1.315 -1.315 1.557) 2.425 24.009 ( -5.902 -5.902 1.323) 8.451 27.091 ( 8.097 8.097 -2.453) 11.711 27.184 ( 3.759 3.759 -4.530) 6.985 ======================= Grid point 240 (55/112) ======================= q-point: (-0.50 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.810 ( -2.324 5.927 4.684) 7.904 1.810 ( 2.324 5.927 4.684) 7.904 2.099 ( -2.619 0.266 2.550) 3.665 2.099 ( 2.619 0.266 2.550) 3.665 2.531 ( -0.614 1.713 -2.370) 2.988 2.531 ( 0.614 1.713 -2.370) 2.988 2.749 ( -7.091 -3.024 0.459) 7.722 2.749 ( 7.091 -3.024 0.459) 7.722 3.600 ( -3.128 -1.292 0.796) 3.477 3.600 ( 3.128 -1.292 0.796) 3.477 4.443 ( -0.359 1.300 0.100) 1.353 4.443 ( 0.359 1.300 0.100) 1.353 23.105 ( -4.075 -3.357 -0.478) 5.301 23.105 ( 4.075 -3.357 -0.478) 5.301 23.929 ( -2.312 -3.536 1.716) 4.560 23.929 ( 2.312 -3.536 1.716) 4.560 27.195 ( -2.521 6.267 -3.574) 7.642 27.195 ( 2.521 6.267 -3.574) 7.642 ======================= Grid point 259 (56/112) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 0.000 0.000 3.748) 3.748 1.871 ( 0.000 0.000 3.748) 3.748 2.101 ( 0.000 0.000 3.335) 3.335 2.101 ( 0.000 0.000 3.335) 3.335 2.552 ( 0.000 0.000 -3.247) 3.247 2.552 ( 0.000 0.000 -3.247) 3.247 2.713 ( 0.000 0.000 1.487) 1.487 2.713 ( 0.000 0.000 1.487) 1.487 3.585 ( 0.000 0.000 0.802) 0.802 3.585 ( 0.000 0.000 0.802) 0.802 4.458 ( 0.000 0.000 -0.091) 0.091 4.458 ( 0.000 0.000 -0.091) 0.091 23.073 ( 0.000 0.000 -0.552) 0.552 23.073 ( 0.000 0.000 -0.552) 0.552 23.893 ( 0.000 0.000 2.072) 2.072 23.893 ( 0.000 0.000 2.072) 2.072 27.256 ( 0.000 0.000 -3.695) 3.695 27.256 ( 0.000 0.000 -3.695) 3.695 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 0.000 0.000 13.199) 13.199 0.817 ( 0.000 -0.000 15.966) 15.966 0.817 ( 0.000 0.000 15.966) 15.966 1.711 ( -0.000 0.000 -9.097) 9.097 1.746 ( -0.000 -0.000 -9.639) 9.639 1.746 ( -0.000 0.000 -9.639) 9.639 3.154 ( 0.000 0.000 2.551) 2.551 3.154 ( -0.000 0.000 2.551) 2.551 3.239 ( 0.000 0.000 1.289) 1.289 3.782 ( 0.000 0.000 -0.842) 0.842 3.782 ( 0.000 0.000 -0.842) 0.842 3.934 ( -0.000 0.000 1.662) 1.662 23.083 ( 0.000 0.000 0.425) 0.425 23.083 ( 0.000 0.000 0.425) 0.425 24.213 ( 0.000 0.000 0.061) 0.061 25.045 ( -0.000 0.000 0.061) 0.061 25.045 ( -0.000 0.000 0.061) 0.061 28.783 ( 0.000 0.000 0.808) 0.808 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( -10.629 0.000 12.488) 16.399 0.929 ( 10.792 0.000 13.883) 17.584 1.117 ( 16.255 0.000 3.286) 16.584 1.626 ( 0.122 0.000 -1.680) 1.684 1.773 ( 2.758 0.000 -9.263) 9.665 1.955 ( 13.327 0.000 -7.766) 15.425 2.909 ( -14.933 0.000 10.844) 18.455 3.147 ( -0.682 0.000 2.395) 2.490 3.275 ( -1.323 0.000 -7.454) 7.571 3.760 ( -2.325 0.000 -0.784) 2.454 3.951 ( 3.803 0.000 1.739) 4.182 3.969 ( 13.118 0.000 0.968) 13.154 23.118 ( 3.570 0.000 0.408) 3.594 23.594 ( 44.654 0.000 -9.229) 45.597 24.209 ( -0.432 0.000 0.226) 0.488 25.013 ( -3.209 0.000 0.046) 3.209 25.084 ( 3.800 0.000 0.185) 3.805 28.274 ( -46.554 0.000 7.634) 47.176 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 7.153 0.000 -9.119) 11.589 1.195 ( 15.634 0.000 10.388) 18.770 1.267 ( 1.022 0.000 -8.060) 8.125 1.832 ( 18.727 0.000 10.863) 21.650 1.849 ( 4.916 0.000 -8.217) 9.575 2.169 ( 5.786 0.000 1.201) 5.909 2.703 ( -4.183 0.000 6.555) 7.776 3.128 ( -1.289 0.000 1.953) 2.340 3.212 ( -4.478 0.000 -10.196) 11.136 3.693 ( -4.561 0.000 -0.617) 4.603 4.027 ( 5.465 0.000 1.542) 5.678 4.258 ( 14.407 0.000 3.664) 14.866 23.220 ( 6.885 0.000 0.360) 6.894 24.196 ( -0.758 0.000 0.040) 0.759 24.483 ( 40.870 0.000 -12.044) 42.608 24.921 ( -6.248 0.000 0.008) 6.248 25.179 ( 5.669 0.000 -0.064) 5.669 27.246 ( -53.559 0.000 9.194) 54.342 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 15.384 0.000 -14.752) 21.315 1.300 ( 4.077 0.000 -4.542) 6.103 1.510 ( 16.184 0.000 7.493) 17.834 1.957 ( 5.996 0.000 -6.664) 8.965 2.116 ( -6.195 0.000 12.686) 14.117 2.203 ( 13.928 0.000 7.754) 15.941 2.758 ( 6.775 0.000 -2.970) 7.398 3.099 ( -1.573 0.000 1.310) 2.047 3.130 ( -2.980 0.000 -8.749) 9.242 3.584 ( -6.544 0.000 -0.369) 6.554 4.165 ( 8.711 0.000 0.993) 8.768 4.511 ( 11.253 0.000 5.275) 12.428 23.382 ( 9.698 0.000 0.285) 9.702 24.179 ( -0.768 0.000 -0.123) 0.778 24.773 ( -8.946 0.000 -0.033) 8.946 25.035 ( 11.035 0.000 2.754) 11.373 25.323 ( 11.959 0.000 -7.590) 14.164 26.342 ( -36.524 0.000 0.767) 36.533 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 14.453 0.000 -4.227) 15.058 1.450 ( 11.311 0.000 -6.606) 13.099 1.807 ( 13.977 0.000 5.046) 14.860 1.925 ( -11.299 0.000 15.362) 19.070 2.072 ( 5.513 0.000 -4.711) 7.252 2.376 ( 1.189 0.000 -2.417) 2.693 2.887 ( 6.838 0.000 -1.444) 6.989 3.073 ( -0.893 0.000 0.624) 1.090 3.125 ( 2.085 0.000 -2.959) 3.620 3.442 ( -7.918 0.000 -0.100) 7.918 4.356 ( 10.596 0.000 0.765) 10.624 4.685 ( 6.421 0.000 5.284) 8.316 23.592 ( 11.794 0.000 0.191) 11.795 24.173 ( 0.398 0.000 -1.125) 1.193 24.577 ( -11.127 0.000 -0.055) 11.127 24.927 ( -16.436 0.000 5.663) 17.385 25.589 ( 11.558 0.000 -6.816) 13.418 25.904 ( -9.655 0.000 -4.057) 10.473 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.42 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 12.772 0.000 7.680) 14.903 1.690 ( -8.000 0.000 12.042) 14.457 1.722 ( 11.179 0.000 -8.133) 13.825 2.037 ( 9.297 0.000 2.588) 9.650 2.156 ( 2.655 0.000 -2.399) 3.579 2.269 ( -10.489 0.000 -10.161) 14.603 3.028 ( 6.973 0.000 1.886) 7.223 3.077 ( 1.712 0.000 0.159) 1.719 3.161 ( 0.624 0.000 0.773) 0.993 3.285 ( -7.951 0.000 0.081) 7.951 4.557 ( 9.496 0.000 1.413) 9.601 4.753 ( 0.515 0.000 4.226) 4.257 23.835 ( 13.013 0.000 0.093) 13.014 24.208 ( 3.596 0.000 -2.387) 4.316 24.345 ( -12.622 0.000 -0.042) 12.622 24.581 ( -16.405 0.000 -0.297) 16.408 25.748 ( 5.226 0.000 -3.203) 6.130 25.829 ( -0.962 0.000 -2.380) 2.567 ======================= Grid point 344 (63/112) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -12.378 0.000 13.477) 18.299 1.456 ( 12.378 0.000 13.477) 18.299 2.016 ( -14.766 0.000 -12.467) 19.325 2.016 ( 14.766 0.000 -12.467) 19.325 2.157 ( -2.951 0.000 0.065) 2.952 2.157 ( 2.951 0.000 0.065) 2.952 3.134 ( -3.534 0.000 2.112) 4.117 3.134 ( 3.534 0.000 2.112) 4.117 3.149 ( -5.643 0.000 0.086) 5.643 3.149 ( 5.643 0.000 0.086) 5.643 4.705 ( -5.317 0.000 2.743) 5.983 4.705 ( 5.317 0.000 2.743) 5.983 24.092 ( -13.283 0.000 0.010) 13.283 24.092 ( 13.283 0.000 0.010) 13.283 24.330 ( -9.341 0.000 -2.685) 9.719 24.330 ( 9.341 0.000 -2.685) 9.719 25.810 ( -1.639 0.000 -1.827) 2.454 25.810 ( 1.639 0.000 -1.827) 2.454 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( -0.457 -0.457 4.503) 4.549 0.994 ( 8.122 8.122 13.577) 17.784 1.233 ( 6.535 6.535 -4.548) 10.301 1.667 ( 6.998 6.998 5.842) 11.492 1.803 ( 2.848 2.848 -9.701) 10.504 2.050 ( 8.140 8.140 -4.989) 12.546 2.784 ( -9.053 -9.053 10.818) 16.761 3.187 ( 1.670 1.670 2.224) 3.244 3.227 ( -3.444 -3.444 -9.040) 10.268 3.846 ( 3.101 3.101 -0.511) 4.416 3.965 ( 1.542 1.542 1.748) 2.794 3.997 ( 6.329 6.329 1.996) 9.170 23.057 ( -1.153 -1.153 0.903) 1.864 24.062 ( 37.953 37.953 -12.900) 55.203 24.203 ( -0.594 -0.594 0.327) 0.901 24.930 ( -5.857 -5.857 -0.244) 8.287 25.171 ( 6.166 6.166 0.527) 8.736 27.868 ( -37.663 -37.663 9.786) 54.155 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 9.913 10.165 -10.063) 17.403 1.224 ( 13.851 3.814 10.249) 17.647 1.286 ( 1.187 1.284 -6.465) 6.697 1.878 ( 4.871 2.951 -8.791) 10.475 1.928 ( 16.928 8.945 9.450) 21.351 2.176 ( 2.235 0.295 4.934) 5.425 2.668 ( -0.920 -2.286 3.726) 4.468 3.145 ( -3.444 -1.323 -7.213) 8.102 3.209 ( -0.694 2.618 -0.904) 2.855 3.805 ( -5.071 10.122 -0.085) 11.322 4.025 ( 4.873 0.074 1.518) 5.105 4.217 ( 13.207 -3.991 3.783) 14.307 23.104 ( 5.366 -7.893 1.003) 9.596 24.186 ( -1.041 -0.955 0.399) 1.469 24.789 ( 14.206 10.330 -5.180) 18.312 24.809 ( 11.291 6.321 -5.346) 14.001 25.300 ( 7.049 9.501 -0.571) 11.844 27.017 ( -45.055 -21.634 7.205) 50.496 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 14.308 10.864 -11.694) 21.436 1.320 ( 4.598 2.186 -4.044) 6.502 1.529 ( 15.746 2.046 8.146) 17.846 1.983 ( 5.750 2.555 -7.390) 9.706 2.092 ( -6.671 -2.307 13.100) 14.881 2.254 ( 12.109 4.841 5.594) 14.190 2.736 ( 5.747 -1.875 -2.955) 6.729 3.102 ( -0.389 -0.448 -6.493) 6.520 3.176 ( -2.352 5.380 0.248) 5.877 3.681 ( -7.453 9.073 0.030) 11.742 4.156 ( 8.462 -0.802 0.991) 8.557 4.459 ( 11.129 -5.171 4.945) 13.230 23.248 ( 9.231 -10.872 0.814) 14.285 24.166 ( -0.971 -1.383 0.075) 1.692 24.632 ( -9.624 -11.765 -0.258) 15.202 25.162 ( 0.336 7.717 6.869) 10.337 25.508 ( 15.726 17.358 -9.851) 25.410 26.274 ( -27.803 -5.505 -1.569) 28.386 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 12.667 8.243 -1.974) 15.241 1.476 ( 11.322 2.768 -6.670) 13.429 1.821 ( 13.710 1.386 5.455) 14.820 1.915 ( -9.970 -0.796 14.953) 17.989 2.095 ( 5.201 2.265 -4.855) 7.467 2.382 ( -0.105 0.589 -4.182) 4.224 2.857 ( 6.902 -2.493 -0.639) 7.366 3.111 ( -1.332 0.394 -2.150) 2.559 3.149 ( 1.878 5.551 0.581) 5.889 3.525 ( -8.315 7.814 -0.044) 11.410 4.342 ( 10.286 -1.364 0.842) 10.411 4.635 ( 6.651 -5.006 4.878) 9.648 23.453 ( 11.611 -12.102 0.546) 16.780 24.156 ( 0.268 -1.717 -0.863) 1.941 24.427 ( -11.353 -12.925 -0.096) 17.204 24.927 ( -19.376 -2.133 4.788) 20.072 25.779 ( 10.568 17.145 -6.328) 21.111 25.989 ( -4.372 8.678 -4.139) 10.562 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.42 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 11.299 5.222 8.290) 14.955 1.699 ( -8.619 1.038 12.922) 15.567 1.739 ( 11.858 1.814 -8.668) 14.800 2.054 ( 8.850 1.312 2.629) 9.325 2.164 ( 0.821 1.165 -3.424) 3.709 2.292 ( -6.817 2.248 -9.061) 11.560 2.985 ( 5.293 -3.581 1.615) 6.592 3.078 ( -1.282 -1.050 -0.175) 1.666 3.203 ( 2.648 5.174 1.406) 5.980 3.371 ( -7.086 7.560 -0.163) 10.363 4.535 ( 8.976 -2.219 1.465) 9.362 4.710 ( 0.957 -4.322 3.938) 5.925 23.692 ( 12.858 -12.705 0.284) 18.079 24.187 ( 0.576 -4.057 -1.618) 4.405 24.196 ( -9.535 -11.138 -0.413) 14.668 24.560 ( -16.537 -2.909 -0.688) 16.805 25.921 ( 4.521 15.748 -3.006) 16.658 25.971 ( 0.511 13.401 -2.532) 13.648 ======================= Grid point 357 (69/112) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( -11.275 2.884 13.212) 17.606 1.484 ( 11.275 2.884 13.212) 17.606 2.003 ( -12.118 -0.712 -9.794) 15.597 2.003 ( 12.118 -0.712 -9.794) 15.597 2.206 ( -3.749 4.329 -1.740) 5.985 2.206 ( 3.749 4.329 -1.740) 5.985 3.052 ( -1.996 -4.255 1.315) 4.880 3.052 ( 1.996 -4.255 1.315) 4.880 3.263 ( -4.056 7.354 0.556) 8.417 3.263 ( 4.056 7.354 0.556) 8.417 4.672 ( -4.754 -3.317 2.642) 6.370 4.672 ( 4.754 -3.317 2.642) 6.370 23.946 ( -13.048 -13.066 0.116) 18.466 23.946 ( 13.048 -13.066 0.116) 18.466 24.309 ( -9.282 -2.343 -2.517) 9.899 24.309 ( 9.282 -2.343 -2.517) 9.899 25.971 ( -0.970 14.857 -1.949) 15.015 25.971 ( 0.970 14.857 -1.949) 15.015 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 13.831 13.831 -10.264) 22.089 1.313 ( 2.241 2.241 -4.682) 5.654 1.361 ( 9.912 9.912 10.958) 17.793 1.953 ( 4.610 4.610 -9.714) 11.699 2.101 ( 2.845 2.845 8.418) 9.330 2.195 ( 6.047 6.047 9.154) 12.527 2.654 ( 1.041 1.041 -1.210) 1.905 3.103 ( -1.560 -1.560 -8.720) 8.995 3.277 ( 2.867 2.867 1.708) 4.399 4.003 ( 4.645 4.645 -0.113) 6.570 4.042 ( 2.457 2.457 2.203) 4.115 4.146 ( 1.201 1.201 4.075) 4.415 23.012 ( -0.946 -0.946 1.636) 2.113 24.161 ( -1.609 -1.609 0.525) 2.335 24.599 ( -10.951 -10.951 -0.658) 15.500 25.230 ( 11.360 11.360 4.265) 16.621 25.542 ( 17.536 17.536 -9.100) 26.417 26.531 ( -24.374 -24.374 0.461) 34.473 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 12.687 14.353 -6.079) 20.098 1.389 ( 6.216 5.124 -3.822) 8.917 1.594 ( 13.386 4.818 9.099) 16.887 2.034 ( -4.794 -1.986 9.853) 11.136 2.055 ( 4.241 3.197 -4.822) 7.173 2.359 ( 6.177 4.875 0.119) 7.870 2.704 ( 4.151 -0.864 -1.646) 4.549 3.098 ( 0.794 0.220 -4.976) 5.043 3.301 ( -0.205 6.468 1.494) 6.641 3.896 ( -9.104 12.074 1.353) 15.182 4.148 ( 7.249 0.460 1.036) 7.337 4.319 ( 10.930 -8.811 3.645) 14.504 23.061 ( 5.593 -6.995 1.490) 9.079 24.129 ( -1.507 -2.278 0.295) 2.747 24.378 ( -11.752 -13.732 -0.587) 18.084 25.177 ( -14.428 -7.354 8.739) 18.402 25.904 ( 16.392 20.644 -7.973) 27.540 26.221 ( -5.796 2.112 -6.099) 8.675 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 9.035 11.242 2.866) 14.705 1.564 ( 11.327 6.589 -6.953) 14.835 1.855 ( 10.856 1.920 6.077) 12.589 1.904 ( -5.342 -0.080 14.205) 15.176 2.155 ( 4.574 3.703 -5.778) 8.248 2.394 ( -1.707 0.456 -7.210) 7.423 2.809 ( 5.904 -2.161 0.655) 6.321 3.103 ( -1.293 -0.668 -1.270) 1.932 3.297 ( 0.712 8.235 1.404) 8.384 3.710 ( -9.553 10.250 0.457) 14.019 4.312 ( 9.132 -1.349 1.094) 9.296 4.502 ( 7.398 -8.162 3.564) 11.578 23.212 ( 9.603 -11.060 0.977) 14.680 24.110 ( -0.231 -2.943 -0.356) 2.973 24.144 ( -12.204 -15.237 -0.331) 19.525 24.810 ( -20.063 -9.477 2.990) 22.389 26.141 ( 8.332 17.527 -2.023) 19.512 26.233 ( 4.125 16.245 -7.142) 18.219 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.42 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 8.301 8.117 9.114) 14.760 1.734 ( -8.373 2.608 13.392) 16.008 1.798 ( 11.614 4.382 -8.128) 14.838 2.073 ( 5.491 0.684 1.780) 5.813 2.212 ( 2.248 3.491 -3.802) 5.630 2.348 ( -1.802 3.313 -7.398) 8.304 2.905 ( 3.749 -4.490 1.162) 5.964 3.043 ( -4.156 -2.138 0.247) 4.680 3.339 ( 3.303 7.930 1.182) 8.671 3.540 ( -7.587 9.087 -0.247) 11.840 4.479 ( 7.472 -3.194 1.587) 8.280 4.597 ( 2.194 -6.879 3.050) 7.838 23.422 ( 11.702 -13.605 0.457) 17.951 23.902 ( -12.520 -15.689 -0.074) 20.072 24.134 ( 2.985 -3.500 -1.259) 4.769 24.464 ( -14.877 -6.678 -0.752) 16.325 26.259 ( 4.292 17.504 -0.848) 18.042 26.304 ( 2.272 19.381 -4.849) 20.107 ======================= Grid point 370 (74/112) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( -8.695 5.346 12.158) 15.874 1.565 ( 8.695 5.346 12.158) 15.874 2.005 ( -8.894 1.050 -6.560) 11.101 2.005 ( 8.894 1.050 -6.560) 11.101 2.302 ( -4.232 5.105 -2.544) 7.102 2.302 ( 4.232 5.105 -2.544) 7.102 2.968 ( -3.291 -4.468 0.909) 5.624 2.968 ( 3.291 -4.468 0.909) 5.624 3.419 ( -4.995 8.296 0.203) 9.686 3.419 ( 4.995 8.296 0.203) 9.686 4.586 ( -3.213 -5.148 2.309) 6.492 4.586 ( 3.213 -5.148 2.309) 6.492 23.659 ( -12.489 -15.106 0.121) 19.601 23.659 ( 12.489 -15.106 0.121) 19.601 24.240 ( -8.233 -4.580 -1.750) 9.582 24.240 ( 8.233 -4.580 -1.750) 9.582 26.313 ( -1.262 18.852 -2.306) 19.034 26.313 ( 1.262 18.852 -2.306) 19.034 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 10.340 10.340 1.209) 14.673 1.534 ( 9.931 9.931 -6.425) 15.444 1.720 ( 8.175 8.175 9.167) 14.755 1.975 ( -3.356 -3.356 13.927) 14.713 2.142 ( 4.878 4.878 -8.922) 11.277 2.409 ( 0.133 0.133 -6.088) 6.091 2.721 ( 2.534 2.534 0.883) 3.691 3.105 ( 0.217 0.217 -1.840) 1.866 3.398 ( 3.177 3.177 1.536) 4.748 4.062 ( -3.382 -3.382 4.864) 6.822 4.183 ( 4.389 4.389 -0.244) 6.212 4.199 ( 3.696 3.696 0.826) 5.292 22.995 ( 0.118 0.118 1.416) 1.426 24.083 ( -2.270 -2.270 0.359) 3.231 24.111 ( -13.537 -13.537 -0.580) 19.153 24.921 ( -16.784 -16.784 4.964) 24.250 26.235 ( 12.799 12.799 -0.807) 18.119 26.364 ( 11.036 11.036 -10.169) 18.627 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 6.799 8.801 6.070) 12.670 1.738 ( 9.787 10.688 -6.048) 15.703 1.888 ( 0.241 1.627 9.767) 9.905 1.927 ( 6.786 2.572 9.873) 12.253 2.232 ( 3.723 4.126 -6.956) 8.903 2.391 ( -0.864 -0.887 -8.522) 8.612 2.775 ( 2.395 -1.482 1.238) 3.076 3.088 ( -2.470 -0.960 0.122) 2.653 3.437 ( 1.499 5.568 1.486) 5.955 3.879 ( -10.534 5.591 1.636) 12.038 4.305 ( 6.676 0.860 1.457) 6.887 4.352 ( 8.036 -5.780 1.159) 9.966 23.054 ( 5.572 -5.006 0.841) 7.538 23.853 ( -12.848 -14.338 -0.375) 19.256 24.052 ( -0.835 -2.940 0.189) 3.062 24.590 ( -16.167 -12.330 1.458) 20.385 26.439 ( 8.948 13.814 0.382) 16.463 26.561 ( 7.943 15.527 -8.221) 19.281 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.42 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 6.374 8.101 8.389) 13.290 1.797 ( -5.239 3.686 10.460) 12.266 1.913 ( 7.567 7.249 -3.041) 10.911 2.089 ( 3.332 1.176 1.260) 3.752 2.284 ( 4.011 3.748 -3.994) 6.788 2.410 ( 1.804 2.778 -6.111) 6.951 2.811 ( 1.892 -5.094 0.849) 5.500 3.003 ( -6.013 -1.951 0.410) 6.335 3.479 ( 3.148 5.851 1.041) 6.725 3.693 ( -8.250 5.832 0.142) 10.105 4.425 ( 5.197 -1.940 1.632) 5.782 4.468 ( 3.638 -5.590 1.564) 6.850 23.198 ( 8.925 -9.056 0.261) 12.717 23.612 ( -11.902 -13.772 -0.203) 18.203 24.061 ( 2.044 -3.849 -0.183) 4.362 24.317 ( -11.678 -8.078 -0.235) 14.202 26.585 ( 5.895 15.644 -0.806) 16.737 26.661 ( 2.484 16.522 -5.290) 17.525 ======================= Grid point 383 (78/112) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( -6.193 6.594 9.900) 13.411 1.684 ( 6.193 6.594 9.900) 13.411 2.044 ( -5.590 2.901 -3.080) 7.011 2.044 ( 5.590 2.901 -3.080) 7.011 2.391 ( -4.356 3.843 -2.417) 6.292 2.391 ( 4.356 3.843 -2.417) 6.292 2.881 ( -5.566 -4.258 0.232) 7.011 2.881 ( 5.566 -4.258 0.232) 7.011 3.562 ( -5.396 5.756 0.210) 7.892 3.562 ( 5.396 5.756 0.210) 7.892 4.491 ( -1.234 -4.134 1.665) 4.624 4.491 ( 1.234 -4.134 1.665) 4.624 23.391 ( -10.784 -11.981 -0.062) 16.120 23.391 ( 10.784 -11.981 -0.062) 16.120 24.141 ( -6.431 -5.357 -0.523) 8.387 24.141 ( 6.431 -5.357 -0.523) 8.387 26.663 ( -2.103 16.554 -2.780) 16.917 26.663 ( 2.103 16.554 -2.780) 16.917 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 6.905 6.905 6.535) 11.750 1.873 ( 1.494 1.494 3.545) 4.127 1.985 ( 5.435 5.435 7.255) 10.569 1.997 ( 7.489 7.489 3.550) 11.170 2.313 ( 3.732 3.732 -7.223) 8.945 2.375 ( 0.554 0.554 -7.769) 7.809 2.743 ( -1.993 -1.993 1.237) 3.077 3.055 ( -2.937 -2.937 0.644) 4.203 3.510 ( 2.436 2.436 1.450) 3.738 3.874 ( -5.394 -5.394 1.881) 7.857 4.331 ( 3.153 3.153 -0.465) 4.483 4.348 ( 3.277 3.277 1.638) 4.916 23.015 ( 0.793 0.793 0.322) 1.167 23.593 ( -12.306 -12.306 -0.317) 17.406 24.004 ( -1.721 -1.721 0.661) 2.521 24.356 ( -11.334 -11.334 0.679) 16.043 26.680 ( 10.829 10.829 -0.112) 15.316 26.805 ( 9.466 9.466 -6.870) 15.047 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.42 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 5.931 7.112 6.695) 11.427 1.868 ( -1.640 3.381 6.413) 7.433 2.055 ( 3.260 6.489 3.440) 8.036 2.120 ( 2.411 1.975 1.355) 3.398 2.359 ( 3.187 4.101 -4.993) 7.204 2.452 ( 4.248 1.671 -4.809) 6.631 2.714 ( 0.431 -4.633 0.705) 4.706 2.962 ( -6.678 -2.610 0.453) 7.185 3.555 ( 2.719 2.101 1.114) 3.612 3.742 ( -6.909 -0.839 0.698) 6.994 4.406 ( 3.347 -0.562 0.096) 3.395 4.413 ( 2.807 0.563 1.329) 3.157 23.074 ( 4.999 -3.747 -0.134) 6.249 23.376 ( -10.097 -10.510 -0.298) 14.578 23.993 ( 0.777 -2.911 0.868) 3.135 24.163 ( -8.214 -7.386 0.563) 11.061 26.853 ( 6.812 11.757 -1.434) 13.663 26.929 ( 3.358 10.854 -5.153) 12.475 ======================= Grid point 396 (81/112) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.810 ( -4.263 6.099 6.691) 10.007 1.810 ( 4.263 6.099 6.691) 10.007 2.111 ( -2.243 3.675 0.994) 4.419 2.111 ( 2.243 3.675 0.994) 4.419 2.444 ( -4.173 1.511 -2.789) 5.242 2.444 ( 4.173 1.511 -2.789) 5.242 2.809 ( -8.080 -3.006 0.011) 8.621 2.809 ( 8.080 -3.006 0.011) 8.621 3.627 ( -4.805 0.994 0.559) 4.938 3.627 ( 4.805 0.994 0.559) 4.938 4.441 ( -0.123 -0.857 0.775) 1.162 4.441 ( 0.123 -0.857 0.775) 1.162 23.201 ( -7.853 -7.592 -0.305) 10.927 23.201 ( 7.853 -7.592 -0.305) 10.927 24.041 ( -4.320 -4.668 0.762) 6.406 24.041 ( 4.320 -4.668 0.762) 6.406 26.941 ( -2.063 11.720 -3.242) 12.334 26.941 ( 2.063 11.720 -3.242) 12.334 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.42 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 5.436 5.436 5.267) 9.318 1.917 ( 1.329 1.329 4.082) 4.494 2.142 ( 2.687 2.687 5.843) 6.970 2.160 ( 1.679 1.679 2.109) 3.175 2.424 ( 1.914 1.914 -5.778) 6.381 2.483 ( 0.785 0.785 -3.141) 3.332 2.665 ( 1.295 1.295 0.670) 1.950 2.889 ( -5.129 -5.129 0.763) 7.294 3.581 ( 1.170 1.170 1.053) 1.961 3.687 ( -3.892 -3.892 0.712) 5.549 4.424 ( 1.618 1.618 -0.286) 2.306 4.435 ( 1.227 1.227 0.743) 1.888 23.046 ( 0.672 0.672 -0.426) 1.041 23.204 ( -7.209 -7.209 -0.401) 10.203 23.955 ( -0.791 -0.791 1.572) 1.929 24.039 ( -5.168 -5.168 1.313) 7.426 27.035 ( 6.785 6.785 -2.444) 9.903 27.080 ( 4.701 4.701 -4.556) 8.060 ======================= Grid point 409 (83/112) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( -2.215 3.890 4.064) 6.046 1.910 ( 2.215 3.890 4.064) 6.046 2.173 ( -0.442 2.309 4.349) 4.943 2.173 ( 0.442 2.309 4.349) 4.943 2.458 ( -2.116 0.279 -4.343) 4.839 2.458 ( 2.116 0.279 -4.343) 4.839 2.766 ( -7.023 -1.549 0.948) 7.254 2.766 ( 7.023 -1.549 0.948) 7.254 3.618 ( -2.840 -1.224 0.770) 3.187 3.618 ( 2.840 -1.224 0.770) 3.187 4.446 ( -0.292 0.814 0.112) 0.872 4.446 ( 0.292 0.814 0.112) 0.872 23.094 ( -4.112 -3.517 -0.487) 5.433 23.094 ( 4.112 -3.517 -0.487) 5.433 23.968 ( -2.147 -2.724 1.717) 3.870 23.968 ( 2.147 -2.724 1.717) 3.870 27.113 ( -1.239 5.984 -3.582) 7.084 27.113 ( 1.239 5.984 -3.582) 7.084 ======================= Grid point 428 (84/112) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 0.000 0.000 3.213) 3.213 1.950 ( 0.000 0.000 3.213) 3.213 2.194 ( 0.000 0.000 5.368) 5.368 2.194 ( 0.000 0.000 5.368) 5.368 2.461 ( 0.000 0.000 -5.263) 5.263 2.461 ( 0.000 0.000 -5.263) 5.263 2.750 ( 0.000 0.000 1.751) 1.751 2.750 ( 0.000 0.000 1.751) 1.751 3.603 ( 0.000 0.000 0.772) 0.772 3.603 ( 0.000 0.000 0.772) 0.772 4.456 ( 0.000 0.000 -0.096) 0.096 4.456 ( 0.000 0.000 -0.096) 0.096 23.060 ( 0.000 0.000 -0.552) 0.552 23.060 ( 0.000 0.000 -0.552) 0.552 23.941 ( 0.000 0.000 2.068) 2.068 23.941 ( 0.000 0.000 2.068) 2.068 27.172 ( 0.000 0.000 -3.707) 3.707 27.172 ( 0.000 0.000 -3.707) 3.707 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 0.000 0.000 0.000) 0.000 1.014 ( 0.000 0.000 0.000) 0.000 1.014 ( 0.000 0.000 0.000) 0.000 1.594 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.253 ( 0.000 0.000 0.000) 0.000 3.772 ( 0.000 0.000 0.000) 0.000 3.772 ( -0.000 -0.000 0.000) 0.000 3.953 ( 0.000 0.000 0.000) 0.000 23.088 ( -0.000 -0.000 0.000) 0.000 23.088 ( 0.000 0.000 0.000) 0.000 24.214 ( 0.000 0.000 0.000) 0.000 25.045 ( -0.000 -0.000 0.000) 0.000 25.045 ( -0.000 -0.000 0.000) 0.000 28.792 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 509 (86/112) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( -17.631 0.000 0.000) 17.631 1.089 ( 5.322 0.000 0.000) 5.322 1.106 ( 9.003 0.000 0.000) 9.003 1.645 ( 3.195 0.000 0.000) 3.195 1.695 ( 11.022 0.000 -0.000) 11.022 1.807 ( 15.877 0.000 0.000) 15.877 3.074 ( -13.592 0.000 0.000) 13.592 3.147 ( -3.411 0.000 -0.000) 3.411 3.174 ( -0.861 0.000 0.000) 0.861 3.751 ( -2.254 0.000 0.000) 2.254 3.973 ( 2.195 0.000 -0.000) 2.195 3.977 ( 16.105 0.000 0.000) 16.105 23.122 ( 3.551 0.000 0.000) 3.551 23.512 ( 38.845 0.000 0.000) 38.845 24.212 ( -0.163 0.000 0.000) 0.163 25.014 ( -3.225 0.000 0.000) 3.225 25.086 ( 3.930 0.000 0.000) 3.930 28.342 ( -42.773 0.000 0.000) 42.773 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( -9.434 0.000 0.000) 9.434 1.170 ( 3.455 0.000 0.000) 3.455 1.335 ( 13.812 0.000 0.000) 13.812 1.733 ( 5.687 0.000 0.000) 5.687 1.993 ( 17.237 0.000 -0.000) 17.237 2.123 ( 14.912 0.000 0.000) 14.912 2.823 ( -11.037 0.000 0.000) 11.037 3.068 ( -4.081 0.000 -0.000) 4.081 3.150 ( -1.615 0.000 0.000) 1.615 3.685 ( -4.430 0.000 0.000) 4.430 4.044 ( 5.239 0.000 0.000) 5.239 4.297 ( 15.750 0.000 0.000) 15.750 23.224 ( 6.848 0.000 0.000) 6.848 24.186 ( 1.875 0.000 0.000) 1.875 24.376 ( 40.410 0.000 0.000) 40.410 24.921 ( -6.273 0.000 0.000) 6.273 25.181 ( 5.229 0.000 0.000) 5.229 27.331 ( -56.022 0.000 0.000) 56.022 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 20.055 0.000 0.000) 20.055 1.250 ( 5.212 0.000 0.000) 5.212 1.618 ( 14.703 0.000 0.000) 14.703 1.859 ( 7.002 0.000 0.000) 7.002 2.263 ( 8.114 0.000 0.000) 8.114 2.293 ( -0.223 0.000 -0.000) 0.223 2.721 ( 2.998 0.000 0.000) 2.998 3.023 ( 0.512 0.000 0.000) 0.512 3.114 ( -1.979 0.000 0.000) 1.979 3.580 ( -6.379 0.000 0.000) 6.379 4.178 ( 8.441 0.000 0.000) 8.441 4.567 ( 11.735 0.000 0.000) 11.735 23.385 ( 9.647 0.000 0.000) 9.647 24.176 ( -1.070 0.000 0.000) 1.070 24.772 ( -8.966 0.000 0.000) 8.966 25.076 ( 28.956 0.000 0.000) 28.956 25.241 ( -1.449 0.000 0.000) 1.449 26.340 ( -41.856 0.000 0.000) 41.856 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 23.239 0.000 0.000) 23.239 1.376 ( 7.745 0.000 0.000) 7.745 1.887 ( 12.525 0.000 0.000) 12.525 1.996 ( 6.819 0.000 0.000) 6.819 2.165 ( -9.993 0.000 0.000) 9.993 2.270 ( -6.470 0.000 -0.000) 6.470 2.878 ( 9.990 0.000 0.000) 9.990 3.080 ( -1.259 0.000 0.000) 1.259 3.091 ( 5.136 0.000 0.000) 5.136 3.441 ( -7.770 0.000 0.000) 7.770 4.367 ( 10.697 0.000 0.000) 10.697 4.743 ( 6.114 0.000 0.000) 6.114 23.594 ( 11.736 0.000 0.000) 11.736 24.159 ( -0.302 0.000 0.000) 0.302 24.576 ( -11.131 0.000 0.000) 11.131 25.007 ( -21.846 0.000 0.000) 21.846 25.501 ( 15.438 0.000 0.000) 15.438 25.853 ( -8.754 0.000 0.000) 8.754 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 21.725 0.000 0.000) 21.725 1.546 ( 9.590 0.000 0.000) 9.590 1.956 ( -11.035 0.000 0.000) 11.035 2.061 ( -14.169 0.000 -0.000) 14.169 2.084 ( 7.258 0.000 -0.000) 7.258 2.111 ( 4.638 0.000 0.000) 4.638 3.052 ( 7.431 0.000 0.000) 7.431 3.079 ( 1.560 0.000 0.000) 1.560 3.167 ( 1.939 0.000 0.000) 1.939 3.286 ( -7.896 0.000 0.000) 7.896 4.574 ( 10.082 0.000 0.000) 10.082 4.800 ( -0.223 0.000 0.000) 0.223 23.836 ( 12.958 0.000 0.000) 12.958 24.180 ( 3.023 0.000 0.000) 3.023 24.344 ( -12.603 0.000 0.000) 12.603 24.579 ( -19.128 0.000 0.000) 19.128 25.709 ( 6.802 0.000 0.000) 6.802 25.802 ( -0.103 0.000 0.000) 0.103 ======================= Grid point 519 (91/112) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( -18.624 0.000 -0.000) 18.624 1.739 ( 18.624 0.000 0.000) 18.624 1.744 ( -10.662 0.000 0.000) 10.662 1.744 ( 10.662 0.000 -0.000) 10.662 2.158 ( -0.334 0.000 0.000) 0.334 2.158 ( 0.334 0.000 0.000) 0.334 3.150 ( -5.666 0.000 0.000) 5.666 3.150 ( 5.666 0.000 0.000) 5.666 3.156 ( -3.072 0.000 0.000) 3.072 3.156 ( 3.072 0.000 0.000) 3.072 4.737 ( -6.138 0.000 0.000) 6.138 4.737 ( 6.138 0.000 0.000) 6.138 24.092 ( -13.242 0.000 0.000) 13.242 24.092 ( 13.242 0.000 0.000) 13.242 24.299 ( -9.803 0.000 0.000) 9.803 24.299 ( 9.803 0.000 0.000) 9.803 25.789 ( -1.919 0.000 0.000) 1.919 25.789 ( 1.919 0.000 0.000) 1.919 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( -9.717 -9.717 0.000) 13.742 1.141 ( 3.435 3.435 0.000) 4.858 1.171 ( 7.441 7.441 0.000) 10.523 1.668 ( 2.643 2.643 0.000) 3.738 1.801 ( 10.575 10.575 -0.000) 14.956 1.940 ( 11.681 11.681 0.000) 16.520 2.949 ( -10.314 -10.314 0.000) 14.586 3.085 ( -3.869 -3.869 -0.000) 5.471 3.212 ( 1.502 1.502 0.000) 2.124 3.840 ( 3.264 3.264 0.000) 4.617 3.985 ( 1.481 1.481 0.000) 2.094 4.017 ( 7.367 7.367 0.000) 10.418 23.067 ( -0.931 -0.931 0.000) 1.316 23.941 ( 35.868 35.868 0.000) 50.725 24.207 ( -0.460 -0.460 0.000) 0.651 24.927 ( -6.006 -6.006 0.000) 8.494 25.178 ( 6.373 6.373 0.000) 9.013 27.958 ( -36.730 -36.730 0.000) 51.944 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 2.452 8.912 0.000) 9.243 1.199 ( 3.039 2.715 0.000) 4.075 1.380 ( 13.062 4.759 0.000) 13.902 1.748 ( 5.411 1.666 0.000) 5.662 2.059 ( 13.989 6.182 -0.000) 15.294 2.186 ( 11.863 5.831 0.000) 13.218 2.751 ( -8.578 -6.086 0.000) 10.518 3.020 ( -2.394 -2.673 -0.000) 3.588 3.219 ( -0.785 4.732 0.000) 4.796 3.803 ( -4.941 10.606 0.000) 11.701 4.042 ( 4.637 0.061 0.000) 4.638 4.257 ( 14.180 -3.818 0.000) 14.685 23.114 ( 5.314 -7.361 0.000) 9.079 24.190 ( -1.075 -0.571 0.000) 1.217 24.694 ( 37.601 28.234 0.000) 47.021 24.796 ( -7.634 -9.748 0.000) 12.382 25.301 ( 5.540 8.766 0.000) 10.370 27.083 ( -48.597 -23.757 0.000) 54.093 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 18.073 14.449 0.000) 23.139 1.276 ( 5.097 2.604 0.000) 5.723 1.651 ( 14.300 3.386 0.000) 14.696 1.869 ( 6.815 1.111 0.000) 6.905 2.261 ( 5.113 -0.152 0.000) 5.115 2.301 ( -2.139 0.479 -0.000) 2.192 2.697 ( 4.763 -1.666 0.000) 5.046 3.017 ( 2.554 0.281 0.000) 2.570 3.187 ( -2.255 6.207 0.000) 6.604 3.680 ( -7.435 9.513 0.000) 12.074 4.168 ( 8.228 -0.798 0.000) 8.267 4.513 ( 11.471 -5.517 0.000) 12.729 23.257 ( 9.101 -10.387 0.000) 13.810 24.166 ( -1.351 -1.127 0.000) 1.760 24.629 ( -9.551 -12.024 0.000) 15.356 25.316 ( 25.661 21.487 0.000) 33.468 25.329 ( -5.884 5.268 -0.000) 7.898 26.248 ( -32.244 -7.701 0.000) 33.151 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 20.816 10.976 0.000) 23.533 1.399 ( 7.488 2.283 0.000) 7.829 1.916 ( 12.437 2.782 0.000) 12.745 1.996 ( 5.217 0.097 0.000) 5.218 2.176 ( -7.711 1.074 0.000) 7.786 2.243 ( -6.165 -2.327 -0.000) 6.589 2.856 ( 9.065 -1.881 0.000) 9.258 3.085 ( 1.735 0.176 0.000) 1.744 3.158 ( 1.126 6.659 0.000) 6.753 3.524 ( -8.369 7.903 0.000) 11.511 4.353 ( 10.413 -1.282 0.000) 10.492 4.688 ( 6.357 -5.447 0.000) 8.371 23.459 ( 11.457 -11.771 0.000) 16.426 24.146 ( -0.415 -1.426 0.000) 1.485 24.426 ( -11.257 -13.058 0.000) 17.241 24.993 ( -24.560 -3.476 0.000) 24.804 25.694 ( 13.844 17.700 0.000) 22.470 25.944 ( -3.030 9.083 0.000) 9.575 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 19.570 6.923 -0.000) 20.758 1.562 ( 9.185 1.650 0.000) 9.332 1.943 ( -9.238 -0.913 0.000) 9.283 2.055 ( -12.360 -0.314 -0.000) 12.364 2.115 ( 7.278 2.893 0.000) 7.832 2.152 ( 3.685 3.721 -0.000) 5.237 3.005 ( 5.668 -3.966 -0.000) 6.918 3.074 ( -0.835 -0.882 0.000) 1.215 3.218 ( 2.994 5.293 0.000) 6.081 3.369 ( -7.073 7.405 0.000) 10.241 4.552 ( 9.506 -2.171 0.000) 9.751 4.754 ( 0.307 -4.644 0.000) 4.654 23.696 ( 12.726 -12.533 0.000) 17.861 24.165 ( 2.923 -1.620 0.000) 3.342 24.195 ( -12.413 -13.240 0.000) 18.149 24.554 ( -18.757 -3.172 0.000) 19.024 25.881 ( 6.013 15.853 0.000) 16.955 25.946 ( 1.077 13.326 0.000) 13.370 ======================= Grid point 545 (97/112) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( -10.026 0.699 -0.000) 10.051 1.750 ( 10.026 0.699 0.000) 10.051 1.769 ( -16.667 3.041 0.000) 16.942 1.769 ( 16.667 3.041 -0.000) 16.942 2.193 ( -0.514 3.401 0.000) 3.439 2.193 ( 0.514 3.401 0.000) 3.439 3.065 ( -0.829 -4.335 0.000) 4.414 3.065 ( 0.829 -4.335 0.000) 4.414 3.269 ( -3.134 7.093 0.000) 7.755 3.269 ( 3.134 7.093 0.000) 7.755 4.702 ( -5.472 -3.438 0.000) 6.463 4.702 ( 5.472 -3.438 0.000) 6.463 23.947 ( -12.981 -13.005 0.000) 18.375 23.947 ( 12.981 -13.005 0.000) 18.375 24.281 ( -9.545 -2.091 0.000) 9.772 24.281 ( 9.545 -2.091 0.000) 9.772 25.948 ( -1.310 14.717 0.000) 14.775 25.948 ( 1.310 14.717 0.000) 14.775 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 14.987 14.987 0.000) 21.195 1.262 ( 3.686 3.686 0.000) 5.212 1.524 ( 9.890 9.890 -0.000) 13.987 1.804 ( 4.162 4.162 0.000) 5.886 2.191 ( 6.011 6.011 0.000) 8.501 2.303 ( 4.341 4.341 0.000) 6.139 2.646 ( -2.946 -2.946 0.000) 4.167 2.996 ( 0.625 0.625 0.000) 0.884 3.296 ( 2.760 2.760 0.000) 3.903 4.001 ( 4.687 4.687 0.000) 6.628 4.065 ( 2.740 2.740 0.000) 3.876 4.192 ( 1.201 1.201 0.000) 1.698 23.030 ( -0.820 -0.820 0.000) 1.160 24.167 ( -1.635 -1.635 0.000) 2.313 24.591 ( -11.009 -11.009 0.000) 15.569 25.286 ( 29.623 29.623 0.000) 41.893 25.439 ( 3.323 3.323 0.000) 4.699 26.528 ( -28.981 -28.981 0.000) 40.986 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 17.219 18.214 0.000) 25.065 1.346 ( 5.133 4.508 0.000) 6.832 1.746 ( 12.341 6.234 -0.000) 13.826 1.905 ( 5.942 2.676 0.000) 6.517 2.254 ( 0.079 -0.764 0.000) 0.768 2.294 ( -4.565 -1.598 -0.000) 4.837 2.687 ( 6.136 1.027 0.000) 6.222 3.042 ( 3.515 2.162 0.000) 4.127 3.318 ( -0.283 6.542 0.000) 6.548 3.908 ( -9.295 12.985 0.000) 15.969 4.161 ( 7.113 0.545 0.000) 7.134 4.360 ( 10.938 -9.870 0.000) 14.733 23.078 ( 5.380 -6.798 0.000) 8.669 24.132 ( -1.800 -2.175 0.000) 2.823 24.371 ( -11.638 -13.818 0.000) 18.066 25.301 ( -19.026 -10.249 0.000) 21.610 25.781 ( 20.685 23.889 0.000) 31.600 26.160 ( -6.068 1.271 0.000) 6.199 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 16.676 16.064 0.000) 23.155 1.463 ( 6.880 4.301 0.000) 8.114 1.985 ( 11.782 4.016 -0.000) 12.448 2.005 ( 2.316 0.962 0.000) 2.507 2.199 ( -2.861 0.962 0.000) 3.018 2.199 ( -5.351 -1.915 -0.000) 5.683 2.819 ( 6.412 -1.791 0.000) 6.658 3.089 ( 0.119 0.243 0.000) 0.270 3.313 ( 0.705 8.371 0.000) 8.401 3.714 ( -10.075 10.691 0.000) 14.690 4.326 ( 9.295 -1.168 0.000) 9.368 4.542 ( 7.223 -9.164 0.000) 11.668 23.223 ( 9.287 -10.956 0.000) 14.363 24.106 ( -0.667 -2.542 0.000) 2.628 24.140 ( -12.116 -15.391 0.000) 19.587 24.848 ( -23.559 -10.779 0.000) 25.907 26.089 ( 11.441 20.977 0.000) 23.894 26.177 ( 4.165 13.857 0.000) 14.469 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.42 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 14.563 11.166 -0.000) 18.351 1.611 ( 8.154 3.350 0.000) 8.815 1.935 ( -7.374 0.364 0.000) 7.382 2.058 ( -8.964 0.770 -0.000) 8.997 2.184 ( 8.114 3.774 0.000) 8.949 2.236 ( 4.154 4.540 -0.000) 6.154 2.918 ( 3.736 -4.825 0.000) 6.102 3.045 ( -3.715 -1.875 0.000) 4.161 3.353 ( 2.945 7.791 0.000) 8.329 3.537 ( -7.691 9.148 0.000) 11.951 4.498 ( 7.822 -3.141 0.000) 8.429 4.631 ( 1.824 -7.550 0.000) 7.767 23.427 ( 11.438 -13.612 0.000) 17.779 23.901 ( -12.404 -15.777 0.000) 20.069 24.120 ( 2.507 -2.915 0.000) 3.845 24.456 ( -16.219 -6.547 0.000) 17.490 26.242 ( 4.729 19.621 0.000) 20.183 26.255 ( 3.178 17.106 0.000) 17.399 ======================= Grid point 571 (102/112) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( -8.431 1.853 -0.000) 8.632 1.775 ( 8.431 1.853 0.000) 8.632 1.855 ( -11.722 5.675 0.000) 13.024 1.855 ( 11.722 5.675 -0.000) 13.024 2.277 ( -1.049 4.829 0.000) 4.941 2.277 ( 1.049 4.829 -0.000) 4.941 2.977 ( -2.960 -4.796 0.000) 5.636 2.977 ( 2.960 -4.796 0.000) 5.636 3.422 ( -4.372 8.169 0.000) 9.266 3.422 ( 4.372 8.169 0.000) 9.266 4.612 ( -3.633 -5.423 0.000) 6.528 4.612 ( 3.633 -5.423 0.000) 6.528 23.660 ( -12.342 -15.172 0.000) 19.559 23.660 ( 12.342 -15.172 0.000) 19.559 24.220 ( -8.277 -3.959 0.000) 9.175 24.220 ( 8.277 -3.959 0.000) 9.175 26.287 ( -0.109 18.600 0.000) 18.600 26.287 ( 0.109 18.600 0.000) 18.600 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 17.201 17.201 0.000) 24.326 1.445 ( 5.591 5.591 0.000) 7.907 1.890 ( 8.472 8.472 -0.000) 11.981 1.975 ( 4.444 4.444 0.000) 6.285 2.227 ( -2.058 -2.058 0.000) 2.910 2.241 ( -3.444 -3.444 -0.000) 4.870 2.732 ( 3.121 3.121 0.000) 4.414 3.086 ( 1.819 1.819 0.000) 2.573 3.415 ( 3.174 3.174 0.000) 4.489 4.118 ( -4.535 -4.535 0.000) 6.413 4.180 ( 4.297 4.297 0.000) 6.077 4.207 ( 4.424 4.424 0.000) 6.257 23.011 ( -0.109 -0.109 0.000) 0.154 24.088 ( -2.239 -2.239 0.000) 3.166 24.104 ( -13.523 -13.523 0.000) 19.124 24.983 ( -19.730 -19.730 0.000) 27.902 26.191 ( 17.693 17.693 0.000) 25.021 26.277 ( 8.760 8.760 0.000) 12.389 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 6.380 5.717 -0.000) 8.566 1.607 ( 13.119 15.387 0.000) 20.221 2.042 ( 0.050 3.280 -0.000) 3.281 2.067 ( 9.369 4.463 0.000) 10.377 2.173 ( -3.407 -0.855 0.000) 3.513 2.207 ( 2.386 -0.183 -0.000) 2.393 2.788 ( 2.269 -1.457 0.000) 2.696 3.090 ( -1.937 -0.375 0.000) 1.973 3.453 ( 1.429 5.563 0.000) 5.743 3.896 ( -11.771 6.460 0.000) 13.427 4.322 ( 6.771 1.053 0.000) 6.853 4.365 ( 8.467 -7.431 0.000) 11.265 23.064 ( 5.199 -5.240 0.000) 7.382 23.849 ( -12.729 -14.317 0.000) 19.157 24.054 ( -1.010 -2.615 0.000) 2.804 24.608 ( -17.777 -13.093 0.000) 22.078 26.448 ( 8.099 13.378 0.000) 15.639 26.462 ( 10.316 16.681 -0.000) 19.614 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.42 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 6.876 4.927 -0.000) 8.459 1.813 ( 7.954 9.415 0.000) 12.325 1.973 ( -5.014 4.607 0.000) 6.809 2.087 ( -4.847 2.251 -0.000) 5.344 2.249 ( 8.320 2.643 0.000) 8.730 2.319 ( 6.186 3.809 -0.000) 7.265 2.820 ( 1.525 -5.208 0.000) 5.426 3.007 ( -6.140 -1.909 0.000) 6.430 3.492 ( 2.712 5.832 0.000) 6.432 3.695 ( -8.625 6.203 0.000) 10.624 4.444 ( 5.240 -2.003 0.000) 5.610 4.485 ( 3.749 -6.562 0.000) 7.557 23.201 ( 8.645 -9.264 0.000) 12.671 23.610 ( -11.828 -13.829 0.000) 18.197 24.059 ( 1.800 -3.185 0.000) 3.659 24.314 ( -12.206 -7.678 0.000) 14.420 26.576 ( 4.877 15.368 0.000) 16.123 26.600 ( 4.167 16.529 0.000) 17.047 ======================= Grid point 597 (106/112) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( -6.106 3.015 0.000) 6.810 1.822 ( 6.106 3.015 0.000) 6.810 1.983 ( -5.620 7.214 0.000) 9.145 1.983 ( 5.620 7.214 -0.000) 9.145 2.364 ( -2.407 3.718 0.000) 4.429 2.364 ( 2.407 3.718 0.000) 4.429 2.884 ( -5.500 -4.585 0.000) 7.161 2.884 ( 5.500 -4.585 0.000) 7.161 3.564 ( -4.969 5.883 0.000) 7.701 3.564 ( 4.969 5.883 0.000) 7.701 4.510 ( -1.215 -4.607 0.000) 4.765 4.510 ( 1.215 -4.607 0.000) 4.765 23.390 ( -10.664 -12.120 0.000) 16.143 23.390 ( 10.664 -12.120 0.000) 16.143 24.135 ( -6.352 -4.582 0.000) 7.832 24.135 ( 6.352 -4.582 0.000) 7.832 26.632 ( -0.742 16.269 0.000) 16.286 26.632 ( 0.742 16.269 0.000) 16.286 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 6.248 6.248 0.000) 8.836 1.840 ( 7.627 7.627 0.000) 10.787 2.135 ( 3.629 3.629 -0.000) 5.132 2.158 ( -0.688 -0.688 0.000) 0.974 2.163 ( 5.524 5.524 0.000) 7.813 2.216 ( 4.370 4.370 -0.000) 6.180 2.755 ( -2.069 -2.069 0.000) 2.926 3.062 ( -2.894 -2.894 0.000) 4.092 3.527 ( 2.370 2.370 0.000) 3.352 3.896 ( -6.052 -6.052 0.000) 8.560 4.326 ( 3.144 3.144 0.000) 4.447 4.367 ( 3.240 3.240 0.000) 4.582 23.019 ( 0.467 0.467 0.000) 0.661 23.590 ( -12.272 -12.272 0.000) 17.356 24.012 ( -1.505 -1.505 0.000) 2.129 24.364 ( -11.594 -11.594 0.000) 16.397 26.680 ( 10.211 10.211 0.000) 14.440 26.726 ( 10.461 10.461 0.000) 14.793 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.42 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( 5.614 5.724 0.000) 8.018 1.915 ( 0.863 2.540 0.000) 2.683 2.132 ( -1.164 9.254 0.000) 9.327 2.140 ( -1.032 3.012 -0.000) 3.184 2.286 ( 6.795 1.419 0.000) 6.942 2.385 ( 7.749 3.206 0.000) 8.386 2.720 ( -0.165 -4.743 0.000) 4.746 2.967 ( -6.875 -2.477 0.000) 7.308 3.568 ( 2.400 2.138 0.000) 3.214 3.750 ( -7.363 -0.639 0.000) 7.391 4.407 ( 3.788 -1.174 0.000) 3.966 4.428 ( 2.525 0.284 0.000) 2.541 23.073 ( 4.807 -3.975 0.000) 6.238 23.372 ( -10.112 -10.560 0.000) 14.621 24.003 ( 0.802 -2.363 0.000) 2.495 24.170 ( -8.152 -6.910 0.000) 10.686 26.837 ( 5.846 11.245 0.000) 12.674 26.870 ( 4.465 11.084 0.000) 11.949 ======================= Grid point 623 (109/112) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( -3.398 3.602 0.000) 4.952 1.888 ( 3.398 3.602 0.000) 4.952 2.124 ( -0.416 7.006 0.000) 7.018 2.124 ( 0.416 7.006 -0.000) 7.018 2.407 ( -4.537 0.520 0.000) 4.567 2.407 ( 4.537 0.520 0.000) 4.567 2.810 ( -8.293 -2.742 0.000) 8.735 2.810 ( 8.293 -2.742 0.000) 8.735 3.634 ( -4.576 1.202 0.000) 4.731 3.634 ( 4.576 1.202 0.000) 4.731 4.450 ( -0.486 -1.367 0.000) 1.450 4.450 ( 0.486 -1.367 0.000) 1.450 23.197 ( -7.828 -7.722 0.000) 10.995 23.197 ( 7.828 -7.722 0.000) 10.995 24.050 ( -4.195 -3.979 0.000) 5.782 24.050 ( 4.195 -3.979 0.000) 5.782 26.904 ( -0.925 11.473 0.000) 11.510 26.904 ( 0.925 11.473 0.000) 11.510 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.42 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( 4.406 4.406 0.000) 6.231 1.950 ( 1.150 1.150 0.000) 1.627 2.196 ( 2.605 2.605 0.000) 3.684 2.247 ( 2.007 2.007 -0.000) 2.839 2.320 ( 2.611 2.611 0.000) 3.693 2.440 ( 0.812 0.812 0.000) 1.148 2.672 ( 1.548 1.548 0.000) 2.190 2.898 ( -4.883 -4.883 0.000) 6.905 3.593 ( 1.034 1.034 0.000) 1.462 3.695 ( -3.955 -3.955 0.000) 5.594 4.421 ( 1.707 1.707 0.000) 2.414 4.443 ( 0.838 0.838 0.000) 1.185 23.041 ( 0.568 0.568 0.000) 0.804 23.199 ( -7.274 -7.274 0.000) 10.286 23.973 ( -0.531 -0.531 0.000) 0.752 24.054 ( -4.804 -4.804 0.000) 6.794 27.007 ( 6.121 6.121 0.000) 8.657 27.028 ( 5.183 5.183 0.000) 7.329 ======================= Grid point 649 (111/112) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.954 ( -1.052 2.880 0.000) 3.066 1.954 ( 1.052 2.880 0.000) 3.066 2.240 ( -1.779 4.535 -0.000) 4.872 2.240 ( 1.779 4.535 -0.000) 4.872 2.391 ( -4.203 -1.610 0.000) 4.501 2.391 ( 4.203 -1.610 0.000) 4.501 2.778 ( -7.135 -0.812 0.000) 7.181 2.778 ( 7.135 -0.812 0.000) 7.181 3.627 ( -2.708 -1.191 0.000) 2.958 3.627 ( 2.708 -1.191 0.000) 2.958 4.447 ( -0.626 0.556 0.000) 0.838 4.447 ( 0.626 0.556 0.000) 0.838 23.088 ( -4.136 -3.590 0.000) 5.477 23.088 ( 4.136 -3.590 0.000) 5.477 23.987 ( -2.056 -2.323 0.000) 3.102 23.987 ( 2.056 -2.323 0.000) 3.102 27.072 ( -0.588 5.839 0.000) 5.869 27.072 ( 0.588 5.839 0.000) 5.869 ======================= Grid point 687 (112/112) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( -0.000 -0.000 0.000) 0.000 1.985 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 -0.000) 0.000 2.286 ( 0.000 0.000 -0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.771 ( 0.000 0.000 0.000) 0.000 2.771 ( 0.000 0.000 0.000) 0.000 3.612 ( 0.000 0.000 0.000) 0.000 3.612 ( 0.000 0.000 0.000) 0.000 4.455 ( 0.000 0.000 0.000) 0.000 4.455 ( 0.000 0.000 0.000) 0.000 23.054 ( 0.000 0.000 0.000) 0.000 23.054 ( 0.000 0.000 0.000) 0.000 23.964 ( 0.000 0.000 0.000) 0.000 23.964 ( 0.000 0.000 0.000) 0.000 27.129 ( 0.000 0.000 0.000) 0.000 27.129 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15552 10.0 166.770 166.770 58.117 -0.000 0.000 0.000 3/15552 20.0 57.535 57.535 26.928 0.000 0.000 0.000 3/15552 30.0 31.912 31.912 16.868 0.000 0.000 0.000 3/15552 40.0 21.704 21.704 11.988 0.000 0.000 0.000 3/15552 50.0 16.473 16.473 9.249 0.000 0.000 0.000 3/15552 60.0 13.333 13.333 7.529 0.000 0.000 0.000 3/15552 70.0 11.236 11.236 6.354 0.000 0.000 0.000 3/15552 80.0 9.730 9.730 5.501 0.000 0.000 0.000 3/15552 90.0 8.592 8.592 4.854 0.000 0.000 0.000 3/15552 100.0 7.698 7.698 4.344 0.000 0.000 0.000 3/15552 110.0 6.975 6.975 3.932 0.000 0.000 0.000 3/15552 120.0 6.377 6.377 3.592 0.000 0.000 0.000 3/15552 130.0 5.874 5.874 3.305 0.000 0.000 0.000 3/15552 140.0 5.443 5.443 3.060 0.000 0.000 0.000 3/15552 150.0 5.069 5.069 2.847 0.000 0.000 0.000 3/15552 160.0 4.742 4.742 2.661 0.000 0.000 0.000 3/15552 170.0 4.452 4.452 2.496 0.000 0.000 0.000 3/15552 180.0 4.194 4.194 2.350 0.000 0.000 0.000 3/15552 190.0 3.963 3.963 2.218 0.000 0.000 0.000 3/15552 200.0 3.754 3.754 2.099 0.000 0.000 0.000 3/15552 210.0 3.565 3.565 1.991 0.000 0.000 0.000 3/15552 220.0 3.393 3.393 1.893 0.000 0.000 0.000 3/15552 230.0 3.236 3.236 1.804 0.000 0.000 0.000 3/15552 240.0 3.091 3.091 1.722 0.000 0.000 0.000 3/15552 250.0 2.959 2.959 1.646 0.000 0.000 0.000 3/15552 260.0 2.837 2.837 1.576 -0.000 0.000 0.000 3/15552 270.0 2.723 2.723 1.512 -0.000 0.000 0.000 3/15552 280.0 2.619 2.619 1.452 -0.000 0.000 0.000 3/15552 290.0 2.521 2.521 1.397 -0.000 0.000 0.000 3/15552 300.0 2.430 2.430 1.345 -0.000 0.000 0.000 3/15552 310.0 2.346 2.346 1.297 -0.000 0.000 0.000 3/15552 320.0 2.267 2.267 1.252 -0.000 0.000 0.000 3/15552 330.0 2.193 2.193 1.210 -0.000 0.000 0.000 3/15552 340.0 2.123 2.123 1.171 -0.000 0.000 0.000 3/15552 350.0 2.058 2.058 1.134 -0.000 0.000 0.000 3/15552 360.0 1.996 1.996 1.099 -0.000 0.000 0.000 3/15552 370.0 1.938 1.938 1.066 -0.000 0.000 0.000 3/15552 380.0 1.884 1.884 1.035 -0.000 0.000 0.000 3/15552 390.0 1.832 1.832 1.006 -0.000 0.000 0.000 3/15552 400.0 1.783 1.783 0.979 -0.000 0.000 0.000 3/15552 410.0 1.736 1.736 0.952 -0.000 0.000 0.000 3/15552 420.0 1.692 1.692 0.928 -0.000 0.000 0.000 3/15552 430.0 1.650 1.650 0.904 -0.000 0.000 0.000 3/15552 440.0 1.610 1.610 0.882 -0.000 0.000 0.000 3/15552 450.0 1.572 1.572 0.860 -0.000 0.000 0.000 3/15552 460.0 1.536 1.536 0.840 -0.000 0.000 0.000 3/15552 470.0 1.501 1.501 0.821 -0.000 0.000 0.000 3/15552 480.0 1.468 1.468 0.802 -0.000 0.000 0.000 3/15552 490.0 1.436 1.436 0.784 -0.000 0.000 0.000 3/15552 500.0 1.406 1.406 0.767 -0.000 0.000 0.000 3/15552 510.0 1.377 1.377 0.751 -0.000 0.000 0.000 3/15552 520.0 1.349 1.349 0.736 -0.000 0.000 0.000 3/15552 530.0 1.322 1.322 0.721 -0.000 0.000 0.000 3/15552 540.0 1.296 1.296 0.706 -0.000 0.000 0.000 3/15552 550.0 1.272 1.272 0.693 -0.000 0.000 0.000 3/15552 560.0 1.248 1.248 0.679 -0.000 0.000 0.000 3/15552 570.0 1.225 1.225 0.667 -0.000 0.000 0.000 3/15552 580.0 1.203 1.203 0.654 -0.000 0.000 0.000 3/15552 590.0 1.182 1.182 0.643 -0.000 0.000 0.000 3/15552 600.0 1.161 1.161 0.631 -0.000 0.000 0.000 3/15552 610.0 1.141 1.141 0.620 -0.000 0.000 0.000 3/15552 620.0 1.122 1.122 0.610 -0.000 0.000 0.000 3/15552 630.0 1.103 1.103 0.599 -0.000 0.000 0.000 3/15552 640.0 1.086 1.086 0.589 -0.000 0.000 0.000 3/15552 650.0 1.068 1.068 0.580 -0.000 0.000 0.000 3/15552 660.0 1.051 1.051 0.571 -0.000 0.000 0.000 3/15552 670.0 1.035 1.035 0.562 -0.000 0.000 0.000 3/15552 680.0 1.019 1.019 0.553 -0.000 0.000 0.000 3/15552 690.0 1.004 1.004 0.545 -0.000 0.000 0.000 3/15552 700.0 0.989 0.989 0.536 -0.000 0.000 0.000 3/15552 710.0 0.975 0.975 0.528 -0.000 0.000 0.000 3/15552 720.0 0.961 0.961 0.521 -0.000 0.000 0.000 3/15552 730.0 0.947 0.947 0.513 -0.000 0.000 0.000 3/15552 740.0 0.934 0.934 0.506 -0.000 0.000 0.000 3/15552 750.0 0.921 0.921 0.499 -0.000 0.000 0.000 3/15552 760.0 0.909 0.909 0.492 -0.000 0.000 0.000 3/15552 770.0 0.897 0.897 0.485 -0.000 0.000 0.000 3/15552 780.0 0.885 0.885 0.479 -0.000 0.000 0.000 3/15552 790.0 0.873 0.873 0.473 -0.000 0.000 0.000 3/15552 800.0 0.862 0.862 0.466 -0.000 0.000 0.000 3/15552 810.0 0.851 0.851 0.461 -0.000 0.000 0.000 3/15552 820.0 0.840 0.840 0.455 -0.000 0.000 0.000 3/15552 830.0 0.830 0.830 0.449 -0.000 0.000 0.000 3/15552 840.0 0.820 0.820 0.443 -0.000 0.000 0.000 3/15552 850.0 0.810 0.810 0.438 -0.000 0.000 0.000 3/15552 860.0 0.800 0.800 0.433 -0.000 0.000 0.000 3/15552 870.0 0.791 0.791 0.428 -0.000 0.000 0.000 3/15552 880.0 0.782 0.782 0.423 -0.000 0.000 0.000 3/15552 890.0 0.773 0.773 0.418 -0.000 0.000 0.000 3/15552 900.0 0.764 0.764 0.413 -0.000 0.000 0.000 3/15552 910.0 0.755 0.755 0.408 -0.000 0.000 0.000 3/15552 920.0 0.747 0.747 0.404 -0.000 0.000 0.000 3/15552 930.0 0.739 0.739 0.399 -0.000 0.000 0.000 3/15552 940.0 0.731 0.731 0.395 -0.000 0.000 0.000 3/15552 950.0 0.723 0.723 0.390 -0.000 0.000 0.000 3/15552 960.0 0.715 0.715 0.386 -0.000 0.000 0.000 3/15552 970.0 0.708 0.708 0.382 -0.000 0.000 0.000 3/15552 980.0 0.700 0.700 0.378 -0.000 0.000 0.000 3/15552 990.0 0.693 0.693 0.374 -0.000 0.000 0.000 3/15552 1000.0 0.686 0.686 0.370 -0.000 0.000 0.000 3/15552 Thermal conductivity related properties were written into "kappa-m12126.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:48:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|