----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:14:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 4.091711439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.091711439999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.916166840000000 Atomic positions (fractional): *1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 *3 Cl 0.50000000000000 0.00000000000000 0.64345861193941 35.453 4 Cl 0.00000000000000 0.50000000000000 0.35654138806059 35.453 *5 Sr 0.00000000000000 0.50000000000000 0.79810306211701 87.620 6 Sr 0.50000000000000 0.00000000000000 0.20189693788299 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.091711439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.091711439999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.916166840000000 Atomic positions (fractional): *1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 2 *3 Cl 0.50000000000000 0.00000000000000 0.64345861193941 35.453 > 3 4 Cl 0.00000000000000 0.50000000000000 0.35654138806059 35.453 > 4 *5 Sr 0.00000000000000 0.50000000000000 0.79810306211701 87.620 > 5 6 Sr 0.50000000000000 0.00000000000000 0.20189693788299 87.620 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.275134319999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.275134319999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.832333680000000 Atomic positions (fractional): *1 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 1 11 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 1 12 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 1 13 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 15 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 1 16 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 1 17 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 1 18 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 1 19 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 2 20 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 2 21 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 2 22 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 2 23 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 2 24 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 2 25 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 2 26 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 2 27 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 2 28 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 2 29 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 2 30 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 2 31 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 2 32 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 2 33 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 2 34 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 2 35 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 2 36 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 2 *37 Cl 0.16666666666667 0.00000000000000 0.32172930596970 35.453 > 3 38 Cl 0.50000000000000 0.00000000000000 0.32172930596970 35.453 > 3 39 Cl 0.83333333333333 0.00000000000000 0.32172930596970 35.453 > 3 40 Cl 0.16666666666667 0.33333333333333 0.32172930596970 35.453 > 3 41 Cl 0.50000000000000 0.33333333333333 0.32172930596970 35.453 > 3 42 Cl 0.83333333333333 0.33333333333333 0.32172930596970 35.453 > 3 43 Cl 0.16666666666667 0.66666666666667 0.32172930596970 35.453 > 3 44 Cl 0.50000000000000 0.66666666666667 0.32172930596970 35.453 > 3 45 Cl 0.83333333333333 0.66666666666667 0.32172930596970 35.453 > 3 46 Cl 0.16666666666667 0.00000000000000 0.82172930596970 35.453 > 3 47 Cl 0.50000000000000 0.00000000000000 0.82172930596970 35.453 > 3 48 Cl 0.83333333333333 0.00000000000000 0.82172930596970 35.453 > 3 49 Cl 0.16666666666667 0.33333333333333 0.82172930596970 35.453 > 3 50 Cl 0.50000000000000 0.33333333333333 0.82172930596970 35.453 > 3 51 Cl 0.83333333333333 0.33333333333333 0.82172930596970 35.453 > 3 52 Cl 0.16666666666667 0.66666666666667 0.82172930596970 35.453 > 3 53 Cl 0.50000000000000 0.66666666666667 0.82172930596970 35.453 > 3 54 Cl 0.83333333333333 0.66666666666667 0.82172930596970 35.453 > 3 55 Cl 0.00000000000000 0.16666666666667 0.17827069403030 35.453 > 4 56 Cl 0.33333333333333 0.16666666666667 0.17827069403030 35.453 > 4 57 Cl 0.66666666666667 0.16666666666667 0.17827069403030 35.453 > 4 58 Cl 0.00000000000000 0.50000000000000 0.17827069403030 35.453 > 4 59 Cl 0.33333333333333 0.50000000000000 0.17827069403030 35.453 > 4 60 Cl 0.66666666666667 0.50000000000000 0.17827069403030 35.453 > 4 61 Cl 0.00000000000000 0.83333333333333 0.17827069403030 35.453 > 4 62 Cl 0.33333333333333 0.83333333333333 0.17827069403030 35.453 > 4 63 Cl 0.66666666666667 0.83333333333333 0.17827069403030 35.453 > 4 64 Cl 0.00000000000000 0.16666666666667 0.67827069403030 35.453 > 4 65 Cl 0.33333333333333 0.16666666666667 0.67827069403030 35.453 > 4 66 Cl 0.66666666666667 0.16666666666667 0.67827069403030 35.453 > 4 67 Cl 0.00000000000000 0.50000000000000 0.67827069403030 35.453 > 4 68 Cl 0.33333333333333 0.50000000000000 0.67827069403030 35.453 > 4 69 Cl 0.66666666666667 0.50000000000000 0.67827069403030 35.453 > 4 70 Cl 0.00000000000000 0.83333333333333 0.67827069403030 35.453 > 4 71 Cl 0.33333333333333 0.83333333333333 0.67827069403030 35.453 > 4 72 Cl 0.66666666666667 0.83333333333333 0.67827069403030 35.453 > 4 *73 Sr 0.00000000000000 0.16666666666667 0.39905153105851 87.620 > 5 74 Sr 0.33333333333333 0.16666666666667 0.39905153105851 87.620 > 5 75 Sr 0.66666666666667 0.16666666666667 0.39905153105851 87.620 > 5 76 Sr 0.00000000000000 0.50000000000000 0.39905153105851 87.620 > 5 77 Sr 0.33333333333333 0.50000000000000 0.39905153105851 87.620 > 5 78 Sr 0.66666666666667 0.50000000000000 0.39905153105851 87.620 > 5 79 Sr 0.00000000000000 0.83333333333333 0.39905153105851 87.620 > 5 80 Sr 0.33333333333333 0.83333333333333 0.39905153105851 87.620 > 5 81 Sr 0.66666666666667 0.83333333333333 0.39905153105851 87.620 > 5 82 Sr 0.00000000000000 0.16666666666667 0.89905153105851 87.620 > 5 83 Sr 0.33333333333333 0.16666666666667 0.89905153105851 87.620 > 5 84 Sr 0.66666666666667 0.16666666666667 0.89905153105851 87.620 > 5 85 Sr 0.00000000000000 0.50000000000000 0.89905153105851 87.620 > 5 86 Sr 0.33333333333333 0.50000000000000 0.89905153105851 87.620 > 5 87 Sr 0.66666666666667 0.50000000000000 0.89905153105851 87.620 > 5 88 Sr 0.00000000000000 0.83333333333333 0.89905153105851 87.620 > 5 89 Sr 0.33333333333333 0.83333333333333 0.89905153105851 87.620 > 5 90 Sr 0.66666666666667 0.83333333333333 0.89905153105851 87.620 > 5 91 Sr 0.16666666666667 0.00000000000000 0.10094846894149 87.620 > 6 92 Sr 0.50000000000000 0.00000000000000 0.10094846894149 87.620 > 6 93 Sr 0.83333333333333 0.00000000000000 0.10094846894149 87.620 > 6 94 Sr 0.16666666666667 0.33333333333333 0.10094846894149 87.620 > 6 95 Sr 0.50000000000000 0.33333333333333 0.10094846894149 87.620 > 6 96 Sr 0.83333333333333 0.33333333333333 0.10094846894149 87.620 > 6 97 Sr 0.16666666666667 0.66666666666667 0.10094846894149 87.620 > 6 98 Sr 0.50000000000000 0.66666666666667 0.10094846894149 87.620 > 6 99 Sr 0.83333333333333 0.66666666666667 0.10094846894149 87.620 > 6 100 Sr 0.16666666666667 0.00000000000000 0.60094846894149 87.620 > 6 101 Sr 0.50000000000000 0.00000000000000 0.60094846894149 87.620 > 6 102 Sr 0.83333333333333 0.00000000000000 0.60094846894149 87.620 > 6 103 Sr 0.16666666666667 0.33333333333333 0.60094846894149 87.620 > 6 104 Sr 0.50000000000000 0.33333333333333 0.60094846894149 87.620 > 6 105 Sr 0.83333333333333 0.33333333333333 0.60094846894149 87.620 > 6 106 Sr 0.16666666666667 0.66666666666667 0.60094846894149 87.620 > 6 107 Sr 0.50000000000000 0.66666666666667 0.60094846894149 87.620 > 6 108 Sr 0.83333333333333 0.66666666666667 0.60094846894149 87.620 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0118720 0.0000000 0.0000000 0.0000000 3.0118720 0.0000000 0.0000000 0.0000000 2.9463089 -------------------------- Born effective charges -------------------------- 1 F -1.2901321 0.0000000 0.0000000 0.0000000 -1.2901321 0.0000000 0.0000000 0.0000000 -1.4903441 2 F -1.2901321 0.0000000 0.0000000 0.0000000 -1.2901321 0.0000000 0.0000000 0.0000000 -1.4903441 3 Cl -1.2447948 0.0000000 0.0000000 0.0000000 -1.2447948 0.0000000 0.0000000 0.0000000 -1.0637794 4 Cl -1.2447948 0.0000000 0.0000000 0.0000000 -1.2447948 0.0000000 0.0000000 0.0000000 -1.0637794 5 Sr 2.5349269 0.0000000 0.0000000 0.0000000 2.5349269 0.0000000 0.0000000 0.0000000 2.5541235 6 Sr 2.5349269 0.0000000 0.0000000 0.0000000 2.5349269 0.0000000 0.0000000 0.0000000 2.5541235 ---------------------------------------------------------------------------- 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: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.184 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.199 --------------------------------- 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: 262 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 05:14:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:14:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.091711439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.091711439999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.916166840000000 Atomic positions (fractional): 1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 3 Cl 0.50000000000000 0.00000000000000 0.64345861193941 35.453 4 Cl 0.00000000000000 0.50000000000000 0.35654138806059 35.453 5 Sr 0.00000000000000 0.50000000000000 0.79810306211701 87.620 6 Sr 0.50000000000000 0.00000000000000 0.20189693788299 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.275134319999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.275134319999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.832333680000000 Atomic positions (fractional): 1 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 1 11 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 1 12 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 1 13 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 15 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 1 16 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 1 17 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 1 18 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 1 19 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 19 20 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 19 21 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 19 22 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 19 23 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 19 24 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 19 25 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 19 26 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 19 27 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 19 28 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 19 29 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 19 30 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 19 31 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 19 32 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 19 33 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 19 34 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 19 35 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 19 36 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 19 37 Cl 0.16666666666667 0.00000000000000 0.32172930596970 35.453 > 37 38 Cl 0.50000000000000 0.00000000000000 0.32172930596970 35.453 > 37 39 Cl 0.83333333333333 0.00000000000000 0.32172930596970 35.453 > 37 40 Cl 0.16666666666667 0.33333333333333 0.32172930596970 35.453 > 37 41 Cl 0.50000000000000 0.33333333333333 0.32172930596970 35.453 > 37 42 Cl 0.83333333333333 0.33333333333333 0.32172930596970 35.453 > 37 43 Cl 0.16666666666667 0.66666666666667 0.32172930596970 35.453 > 37 44 Cl 0.50000000000000 0.66666666666667 0.32172930596970 35.453 > 37 45 Cl 0.83333333333333 0.66666666666667 0.32172930596970 35.453 > 37 46 Cl 0.16666666666667 0.00000000000000 0.82172930596970 35.453 > 37 47 Cl 0.50000000000000 0.00000000000000 0.82172930596970 35.453 > 37 48 Cl 0.83333333333333 0.00000000000000 0.82172930596970 35.453 > 37 49 Cl 0.16666666666667 0.33333333333333 0.82172930596970 35.453 > 37 50 Cl 0.50000000000000 0.33333333333333 0.82172930596970 35.453 > 37 51 Cl 0.83333333333333 0.33333333333333 0.82172930596970 35.453 > 37 52 Cl 0.16666666666667 0.66666666666667 0.82172930596970 35.453 > 37 53 Cl 0.50000000000000 0.66666666666667 0.82172930596970 35.453 > 37 54 Cl 0.83333333333333 0.66666666666667 0.82172930596970 35.453 > 37 55 Cl 0.00000000000000 0.16666666666667 0.17827069403030 35.453 > 55 56 Cl 0.33333333333333 0.16666666666667 0.17827069403030 35.453 > 55 57 Cl 0.66666666666667 0.16666666666667 0.17827069403030 35.453 > 55 58 Cl 0.00000000000000 0.50000000000000 0.17827069403030 35.453 > 55 59 Cl 0.33333333333333 0.50000000000000 0.17827069403030 35.453 > 55 60 Cl 0.66666666666667 0.50000000000000 0.17827069403030 35.453 > 55 61 Cl 0.00000000000000 0.83333333333333 0.17827069403030 35.453 > 55 62 Cl 0.33333333333333 0.83333333333333 0.17827069403030 35.453 > 55 63 Cl 0.66666666666667 0.83333333333333 0.17827069403030 35.453 > 55 64 Cl 0.00000000000000 0.16666666666667 0.67827069403030 35.453 > 55 65 Cl 0.33333333333333 0.16666666666667 0.67827069403030 35.453 > 55 66 Cl 0.66666666666667 0.16666666666667 0.67827069403030 35.453 > 55 67 Cl 0.00000000000000 0.50000000000000 0.67827069403030 35.453 > 55 68 Cl 0.33333333333333 0.50000000000000 0.67827069403030 35.453 > 55 69 Cl 0.66666666666667 0.50000000000000 0.67827069403030 35.453 > 55 70 Cl 0.00000000000000 0.83333333333333 0.67827069403030 35.453 > 55 71 Cl 0.33333333333333 0.83333333333333 0.67827069403030 35.453 > 55 72 Cl 0.66666666666667 0.83333333333333 0.67827069403030 35.453 > 55 73 Sr 0.00000000000000 0.16666666666667 0.39905153105851 87.620 > 73 74 Sr 0.33333333333333 0.16666666666667 0.39905153105851 87.620 > 73 75 Sr 0.66666666666667 0.16666666666667 0.39905153105851 87.620 > 73 76 Sr 0.00000000000000 0.50000000000000 0.39905153105851 87.620 > 73 77 Sr 0.33333333333333 0.50000000000000 0.39905153105851 87.620 > 73 78 Sr 0.66666666666667 0.50000000000000 0.39905153105851 87.620 > 73 79 Sr 0.00000000000000 0.83333333333333 0.39905153105851 87.620 > 73 80 Sr 0.33333333333333 0.83333333333333 0.39905153105851 87.620 > 73 81 Sr 0.66666666666667 0.83333333333333 0.39905153105851 87.620 > 73 82 Sr 0.00000000000000 0.16666666666667 0.89905153105851 87.620 > 73 83 Sr 0.33333333333333 0.16666666666667 0.89905153105851 87.620 > 73 84 Sr 0.66666666666667 0.16666666666667 0.89905153105851 87.620 > 73 85 Sr 0.00000000000000 0.50000000000000 0.89905153105851 87.620 > 73 86 Sr 0.33333333333333 0.50000000000000 0.89905153105851 87.620 > 73 87 Sr 0.66666666666667 0.50000000000000 0.89905153105851 87.620 > 73 88 Sr 0.00000000000000 0.83333333333333 0.89905153105851 87.620 > 73 89 Sr 0.33333333333333 0.83333333333333 0.89905153105851 87.620 > 73 90 Sr 0.66666666666667 0.83333333333333 0.89905153105851 87.620 > 73 91 Sr 0.16666666666667 0.00000000000000 0.10094846894149 87.620 > 91 92 Sr 0.50000000000000 0.00000000000000 0.10094846894149 87.620 > 91 93 Sr 0.83333333333333 0.00000000000000 0.10094846894149 87.620 > 91 94 Sr 0.16666666666667 0.33333333333333 0.10094846894149 87.620 > 91 95 Sr 0.50000000000000 0.33333333333333 0.10094846894149 87.620 > 91 96 Sr 0.83333333333333 0.33333333333333 0.10094846894149 87.620 > 91 97 Sr 0.16666666666667 0.66666666666667 0.10094846894149 87.620 > 91 98 Sr 0.50000000000000 0.66666666666667 0.10094846894149 87.620 > 91 99 Sr 0.83333333333333 0.66666666666667 0.10094846894149 87.620 > 91 100 Sr 0.16666666666667 0.00000000000000 0.60094846894149 87.620 > 91 101 Sr 0.50000000000000 0.00000000000000 0.60094846894149 87.620 > 91 102 Sr 0.83333333333333 0.00000000000000 0.60094846894149 87.620 > 91 103 Sr 0.16666666666667 0.33333333333333 0.60094846894149 87.620 > 91 104 Sr 0.50000000000000 0.33333333333333 0.60094846894149 87.620 > 91 105 Sr 0.83333333333333 0.33333333333333 0.60094846894149 87.620 > 91 106 Sr 0.16666666666667 0.66666666666667 0.60094846894149 87.620 > 91 107 Sr 0.50000000000000 0.66666666666667 0.60094846894149 87.620 > 91 108 Sr 0.83333333333333 0.66666666666667 0.60094846894149 87.620 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0118720 0.0000000 0.0000000 0.0000000 3.0118720 0.0000000 0.0000000 0.0000000 2.9463089 -------------------------- Born effective charges -------------------------- 1 F -1.2901321 0.0000000 0.0000000 0.0000000 -1.2901321 0.0000000 0.0000000 0.0000000 -1.4903441 2 F -1.2901321 0.0000000 0.0000000 0.0000000 -1.2901321 0.0000000 0.0000000 0.0000000 -1.4903441 3 Cl -1.2447948 0.0000000 0.0000000 0.0000000 -1.2447948 0.0000000 0.0000000 0.0000000 -1.0637794 4 Cl -1.2447948 0.0000000 0.0000000 0.0000000 -1.2447948 0.0000000 0.0000000 0.0000000 -1.0637794 5 Sr 2.5349269 0.0000000 0.0000000 0.0000000 2.5349269 0.0000000 0.0000000 0.0000000 2.5541235 6 Sr 2.5349269 0.0000000 0.0000000 0.0000000 2.5349269 0.0000000 0.0000000 0.0000000 2.5541235 ---------------------------------------------------------------------------- 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 (xx) -0.00000000 (xx) 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 05:14:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:14:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.091711439999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.091711439999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.916166840000000 Atomic positions (fractional): 1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 3 Cl 0.50000000000000 0.00000000000000 0.64345861193941 35.453 4 Cl 0.00000000000000 0.50000000000000 0.35654138806059 35.453 5 Sr 0.00000000000000 0.50000000000000 0.79810306211701 87.620 6 Sr 0.50000000000000 0.00000000000000 0.20189693788299 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.275134319999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.275134319999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.832333680000000 Atomic positions (fractional): 1 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 1 11 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 1 12 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 1 13 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 15 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 1 16 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 1 17 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 1 18 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 1 19 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 19 20 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 19 21 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 19 22 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 19 23 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 19 24 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 19 25 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 19 26 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 19 27 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 19 28 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 19 29 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 19 30 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 19 31 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 19 32 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 19 33 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 19 34 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 19 35 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 19 36 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 19 37 Cl 0.16666666666667 0.00000000000000 0.32172930596970 35.453 > 37 38 Cl 0.50000000000000 0.00000000000000 0.32172930596970 35.453 > 37 39 Cl 0.83333333333333 0.00000000000000 0.32172930596970 35.453 > 37 40 Cl 0.16666666666667 0.33333333333333 0.32172930596970 35.453 > 37 41 Cl 0.50000000000000 0.33333333333333 0.32172930596970 35.453 > 37 42 Cl 0.83333333333333 0.33333333333333 0.32172930596970 35.453 > 37 43 Cl 0.16666666666667 0.66666666666667 0.32172930596970 35.453 > 37 44 Cl 0.50000000000000 0.66666666666667 0.32172930596970 35.453 > 37 45 Cl 0.83333333333333 0.66666666666667 0.32172930596970 35.453 > 37 46 Cl 0.16666666666667 0.00000000000000 0.82172930596970 35.453 > 37 47 Cl 0.50000000000000 0.00000000000000 0.82172930596970 35.453 > 37 48 Cl 0.83333333333333 0.00000000000000 0.82172930596970 35.453 > 37 49 Cl 0.16666666666667 0.33333333333333 0.82172930596970 35.453 > 37 50 Cl 0.50000000000000 0.33333333333333 0.82172930596970 35.453 > 37 51 Cl 0.83333333333333 0.33333333333333 0.82172930596970 35.453 > 37 52 Cl 0.16666666666667 0.66666666666667 0.82172930596970 35.453 > 37 53 Cl 0.50000000000000 0.66666666666667 0.82172930596970 35.453 > 37 54 Cl 0.83333333333333 0.66666666666667 0.82172930596970 35.453 > 37 55 Cl 0.00000000000000 0.16666666666667 0.17827069403030 35.453 > 55 56 Cl 0.33333333333333 0.16666666666667 0.17827069403030 35.453 > 55 57 Cl 0.66666666666667 0.16666666666667 0.17827069403030 35.453 > 55 58 Cl 0.00000000000000 0.50000000000000 0.17827069403030 35.453 > 55 59 Cl 0.33333333333333 0.50000000000000 0.17827069403030 35.453 > 55 60 Cl 0.66666666666667 0.50000000000000 0.17827069403030 35.453 > 55 61 Cl 0.00000000000000 0.83333333333333 0.17827069403030 35.453 > 55 62 Cl 0.33333333333333 0.83333333333333 0.17827069403030 35.453 > 55 63 Cl 0.66666666666667 0.83333333333333 0.17827069403030 35.453 > 55 64 Cl 0.00000000000000 0.16666666666667 0.67827069403030 35.453 > 55 65 Cl 0.33333333333333 0.16666666666667 0.67827069403030 35.453 > 55 66 Cl 0.66666666666667 0.16666666666667 0.67827069403030 35.453 > 55 67 Cl 0.00000000000000 0.50000000000000 0.67827069403030 35.453 > 55 68 Cl 0.33333333333333 0.50000000000000 0.67827069403030 35.453 > 55 69 Cl 0.66666666666667 0.50000000000000 0.67827069403030 35.453 > 55 70 Cl 0.00000000000000 0.83333333333333 0.67827069403030 35.453 > 55 71 Cl 0.33333333333333 0.83333333333333 0.67827069403030 35.453 > 55 72 Cl 0.66666666666667 0.83333333333333 0.67827069403030 35.453 > 55 73 Sr 0.00000000000000 0.16666666666667 0.39905153105851 87.620 > 73 74 Sr 0.33333333333333 0.16666666666667 0.39905153105851 87.620 > 73 75 Sr 0.66666666666667 0.16666666666667 0.39905153105851 87.620 > 73 76 Sr 0.00000000000000 0.50000000000000 0.39905153105851 87.620 > 73 77 Sr 0.33333333333333 0.50000000000000 0.39905153105851 87.620 > 73 78 Sr 0.66666666666667 0.50000000000000 0.39905153105851 87.620 > 73 79 Sr 0.00000000000000 0.83333333333333 0.39905153105851 87.620 > 73 80 Sr 0.33333333333333 0.83333333333333 0.39905153105851 87.620 > 73 81 Sr 0.66666666666667 0.83333333333333 0.39905153105851 87.620 > 73 82 Sr 0.00000000000000 0.16666666666667 0.89905153105851 87.620 > 73 83 Sr 0.33333333333333 0.16666666666667 0.89905153105851 87.620 > 73 84 Sr 0.66666666666667 0.16666666666667 0.89905153105851 87.620 > 73 85 Sr 0.00000000000000 0.50000000000000 0.89905153105851 87.620 > 73 86 Sr 0.33333333333333 0.50000000000000 0.89905153105851 87.620 > 73 87 Sr 0.66666666666667 0.50000000000000 0.89905153105851 87.620 > 73 88 Sr 0.00000000000000 0.83333333333333 0.89905153105851 87.620 > 73 89 Sr 0.33333333333333 0.83333333333333 0.89905153105851 87.620 > 73 90 Sr 0.66666666666667 0.83333333333333 0.89905153105851 87.620 > 73 91 Sr 0.16666666666667 0.00000000000000 0.10094846894149 87.620 > 91 92 Sr 0.50000000000000 0.00000000000000 0.10094846894149 87.620 > 91 93 Sr 0.83333333333333 0.00000000000000 0.10094846894149 87.620 > 91 94 Sr 0.16666666666667 0.33333333333333 0.10094846894149 87.620 > 91 95 Sr 0.50000000000000 0.33333333333333 0.10094846894149 87.620 > 91 96 Sr 0.83333333333333 0.33333333333333 0.10094846894149 87.620 > 91 97 Sr 0.16666666666667 0.66666666666667 0.10094846894149 87.620 > 91 98 Sr 0.50000000000000 0.66666666666667 0.10094846894149 87.620 > 91 99 Sr 0.83333333333333 0.66666666666667 0.10094846894149 87.620 > 91 100 Sr 0.16666666666667 0.00000000000000 0.60094846894149 87.620 > 91 101 Sr 0.50000000000000 0.00000000000000 0.60094846894149 87.620 > 91 102 Sr 0.83333333333333 0.00000000000000 0.60094846894149 87.620 > 91 103 Sr 0.16666666666667 0.33333333333333 0.60094846894149 87.620 > 91 104 Sr 0.50000000000000 0.33333333333333 0.60094846894149 87.620 > 91 105 Sr 0.83333333333333 0.33333333333333 0.60094846894149 87.620 > 91 106 Sr 0.16666666666667 0.66666666666667 0.60094846894149 87.620 > 91 107 Sr 0.50000000000000 0.66666666666667 0.60094846894149 87.620 > 91 108 Sr 0.83333333333333 0.66666666666667 0.60094846894149 87.620 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0118720 0.0000000 0.0000000 0.0000000 3.0118720 0.0000000 0.0000000 0.0000000 2.9463089 -------------------------- Born effective charges -------------------------- 1 F -1.2901321 0.0000000 0.0000000 0.0000000 -1.2901321 0.0000000 0.0000000 0.0000000 -1.4903441 2 F -1.2901321 0.0000000 0.0000000 0.0000000 -1.2901321 0.0000000 0.0000000 0.0000000 -1.4903441 3 Cl -1.2447948 0.0000000 0.0000000 0.0000000 -1.2447948 0.0000000 0.0000000 0.0000000 -1.0637794 4 Cl -1.2447948 0.0000000 0.0000000 0.0000000 -1.2447948 0.0000000 0.0000000 0.0000000 -1.0637794 5 Sr 2.5349269 0.0000000 0.0000000 0.0000000 2.5349269 0.0000000 0.0000000 0.0000000 2.5541235 6 Sr 2.5349269 0.0000000 0.0000000 0.0000000 2.5349269 0.0000000 0.0000000 0.0000000 2.5541235 ---------------------------------------------------------------------------- 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 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.85, Number of G-points: 303, Lambda: 0.15 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: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 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 3.141 ( 0.000 0.000 0.000) 0.000 3.141 ( -0.000 0.000 -0.000) 0.000 3.886 ( -0.000 0.000 -0.000) 0.000 3.886 ( 0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 -0.000) 0.000 4.816 ( 0.000 -0.000 0.000) 0.000 4.816 ( 0.000 0.000 0.000) 0.000 4.933 ( 0.000 0.000 0.000) 0.000 5.680 ( 0.000 -0.000 0.000) 0.000 6.855 ( 0.000 0.000 0.000) 0.000 6.855 ( -0.000 0.000 0.000) 0.000 7.145 ( -0.000 0.000 -0.000) 0.000 8.812 ( 0.000 -0.000 0.000) 0.000 8.812 ( 0.000 0.000 -0.000) 0.000 9.303 ( 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: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 26.526 0.000 0.000) 26.526 0.554 ( 27.007 0.000 0.000) 27.007 0.966 ( 46.792 0.000 0.000) 46.792 3.144 ( 0.260 0.000 0.000) 0.260 3.305 ( 15.217 0.000 0.000) 15.217 3.895 ( 0.923 0.000 0.000) 0.923 4.414 ( -4.234 0.000 0.000) 4.234 4.596 ( -10.989 0.000 0.000) 10.989 4.785 ( -2.956 0.000 0.000) 2.956 4.855 ( 3.223 0.000 0.000) 3.223 5.016 ( 3.962 0.000 0.000) 3.962 5.659 ( -1.795 0.000 0.000) 1.795 6.890 ( 3.453 0.000 0.000) 3.453 7.159 ( 1.375 0.000 0.000) 1.375 8.783 ( -2.917 0.000 0.000) 2.917 8.788 ( -2.516 0.000 0.000) 2.516 9.259 ( -4.174 0.000 0.000) 4.174 9.538 ( -2.447 0.000 0.000) 2.447 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 27.328 0.000 0.000) 27.328 1.096 ( 26.034 0.000 0.000) 26.034 1.892 ( 43.773 0.000 0.000) 43.773 3.149 ( 0.161 0.000 0.000) 0.161 3.696 ( 20.789 0.000 0.000) 20.789 3.921 ( 1.513 0.000 0.000) 1.513 4.334 ( -2.258 0.000 0.000) 2.258 4.358 ( -11.961 0.000 0.000) 11.961 4.697 ( -5.609 0.000 0.000) 5.609 4.923 ( 3.167 0.000 0.000) 3.167 5.028 ( -3.239 0.000 0.000) 3.239 5.624 ( -1.283 0.000 0.000) 1.283 6.994 ( 6.709 0.000 0.000) 6.709 7.206 ( 3.349 0.000 0.000) 3.349 8.694 ( -5.704 0.000 0.000) 5.704 8.704 ( -5.898 0.000 0.000) 5.898 9.146 ( -6.464 0.000 0.000) 6.464 9.462 ( -5.001 0.000 0.000) 5.001 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 24.324 0.000 0.000) 24.324 1.639 ( 27.205 0.000 0.000) 27.205 2.729 ( 37.757 0.000 0.000) 37.757 3.145 ( -0.753 0.000 0.000) 0.753 3.954 ( 1.753 0.000 0.000) 1.753 3.984 ( 4.122 0.000 0.000) 4.122 4.117 ( -11.635 0.000 0.000) 11.635 4.448 ( 15.823 0.000 0.000) 15.823 4.561 ( -7.556 0.000 0.000) 7.556 4.893 ( -9.177 0.000 0.000) 9.177 4.978 ( 2.310 0.000 0.000) 2.310 5.609 ( -0.365 0.000 0.000) 0.365 7.161 ( 9.501 0.000 0.000) 9.501 7.297 ( 5.607 0.000 0.000) 5.607 8.543 ( -9.820 0.000 0.000) 9.820 8.552 ( -8.225 0.000 0.000) 8.225 9.013 ( -6.166 0.000 0.000) 6.166 9.335 ( -7.314 0.000 0.000) 7.314 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( 21.707 0.000 0.000) 21.707 2.182 ( 25.985 0.000 0.000) 25.985 3.109 ( -3.092 0.000 0.000) 3.092 3.384 ( 24.035 0.000 0.000) 24.035 3.895 ( -8.950 0.000 0.000) 8.950 3.979 ( -1.771 0.000 0.000) 1.771 3.992 ( 2.012 0.000 0.000) 2.012 4.398 ( -8.215 0.000 0.000) 8.215 4.699 ( -8.560 0.000 0.000) 8.560 4.792 ( 11.493 0.000 0.000) 11.493 5.055 ( 7.971 0.000 0.000) 7.971 5.601 ( -0.612 0.000 0.000) 0.612 7.376 ( 11.534 0.000 0.000) 11.534 7.432 ( 7.634 0.000 0.000) 7.634 8.314 ( -12.269 0.000 0.000) 12.269 8.362 ( -10.338 0.000 0.000) 10.338 8.905 ( -4.223 0.000 0.000) 4.223 9.171 ( -8.511 0.000 0.000) 8.511 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.486 ( 17.916 0.000 0.000) 17.916 2.690 ( 23.652 0.000 0.000) 23.652 3.006 ( -7.339 0.000 0.000) 7.339 3.478 ( -12.226 0.000 0.000) 12.226 3.913 ( 6.780 0.000 0.000) 6.780 3.955 ( -0.250 0.000 0.000) 0.250 4.041 ( 2.893 0.000 0.000) 2.893 4.239 ( -7.099 0.000 0.000) 7.099 4.614 ( 1.685 0.000 0.000) 1.685 4.844 ( -3.048 0.000 0.000) 3.048 5.306 ( 12.621 0.000 0.000) 12.621 5.577 ( -2.017 0.000 0.000) 2.017 7.606 ( 9.435 0.000 0.000) 9.435 7.624 ( 12.610 0.000 0.000) 12.610 8.059 ( -12.470 0.000 0.000) 12.470 8.135 ( -11.884 0.000 0.000) 11.884 8.852 ( -0.730 0.000 0.000) 0.730 9.004 ( -7.501 0.000 0.000) 7.501 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.801 ( -12.843 0.000 0.000) 12.843 2.801 ( 12.843 0.000 0.000) 12.843 3.136 ( -19.902 0.000 0.000) 19.902 3.136 ( 19.902 0.000 0.000) 19.902 3.964 ( -0.404 0.000 0.000) 0.404 3.964 ( 0.404 0.000 0.000) 0.404 4.117 ( -4.802 0.000 0.000) 4.802 4.117 ( 4.802 0.000 0.000) 4.802 4.731 ( -7.244 0.000 0.000) 7.244 4.731 ( 7.244 0.000 0.000) 7.244 5.499 ( -6.222 0.000 0.000) 6.222 5.499 ( 6.222 0.000 0.000) 6.222 7.817 ( -11.184 0.000 0.000) 11.184 7.817 ( 11.184 0.000 0.000) 11.184 7.883 ( -12.695 0.000 0.000) 12.695 7.883 ( 12.695 0.000 0.000) 12.695 8.884 ( -3.907 0.000 0.000) 3.907 8.884 ( 3.907 0.000 0.000) 3.907 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 18.641 18.641 0.000) 26.362 0.783 ( 19.024 19.024 0.000) 26.904 1.350 ( 31.928 31.928 0.000) 45.153 3.296 ( 7.333 7.333 0.000) 10.371 3.315 ( 7.663 7.663 0.000) 10.837 3.857 ( -1.412 -1.412 0.000) 1.996 4.354 ( -5.096 -5.096 0.000) 7.207 4.558 ( -6.039 -6.039 0.000) 8.541 4.813 ( -0.300 -0.300 0.000) 0.424 4.847 ( 1.483 1.483 0.000) 2.097 5.063 ( 1.932 1.932 0.000) 2.733 5.656 ( -0.104 -0.104 0.000) 0.148 6.805 ( -2.323 -2.323 0.000) 3.285 7.183 ( 1.684 1.684 0.000) 2.382 8.679 ( -6.541 -6.541 0.000) 9.250 8.826 ( -0.082 -0.082 0.000) 0.116 9.226 ( -2.921 -2.921 0.000) 4.132 9.562 ( -0.004 -0.004 0.000) 0.005 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 24.187 11.129 0.000) 26.625 1.227 ( 23.339 11.932 0.000) 26.212 2.082 ( 37.605 17.699 0.000) 41.562 3.303 ( -0.330 14.338 0.000) 14.342 3.692 ( 20.537 -0.426 0.000) 20.541 3.849 ( 0.260 -4.814 0.000) 4.821 4.250 ( -3.662 -7.025 0.000) 7.922 4.382 ( -10.018 -0.028 0.000) 10.018 4.749 ( -4.533 3.672 0.000) 5.833 4.915 ( 3.553 -0.552 0.000) 3.596 5.031 ( -5.097 -0.573 0.000) 5.130 5.658 ( 0.183 3.253 0.000) 3.259 6.839 ( 4.863 -10.756 0.000) 11.805 7.232 ( 3.397 1.486 0.000) 3.708 8.522 ( -8.820 -10.423 0.000) 13.654 8.769 ( -5.715 -0.285 0.000) 5.722 9.158 ( -3.363 1.395 0.000) 3.641 9.520 ( -3.853 3.924 0.000) 5.500 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 23.105 8.703 0.000) 24.690 1.709 ( 25.321 6.718 0.000) 26.197 2.822 ( 33.892 8.943 0.000) 35.052 3.285 ( -1.639 13.089 0.000) 13.191 3.849 ( -0.956 -6.892 0.000) 6.958 3.949 ( 1.262 -3.295 0.000) 3.529 4.186 ( -8.239 3.390 0.000) 8.909 4.349 ( 14.754 -6.534 0.000) 16.136 4.651 ( -3.723 5.358 0.000) 6.524 4.877 ( -9.283 -1.653 0.000) 9.429 4.976 ( 2.505 -0.013 0.000) 2.505 5.654 ( -0.689 4.090 0.000) 4.147 6.976 ( 8.210 -14.019 0.000) 16.246 7.326 ( 5.860 0.903 0.000) 5.929 8.323 ( -10.613 -13.756 0.000) 17.374 8.598 ( -10.641 -2.039 0.000) 10.834 9.097 ( -2.649 6.964 0.000) 7.450 9.415 ( -6.223 6.468 0.000) 8.976 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( 21.048 7.049 0.000) 22.198 2.218 ( 24.461 3.487 0.000) 24.709 3.226 ( -4.390 10.941 0.000) 11.789 3.402 ( 20.228 1.646 0.000) 20.295 3.779 ( -5.162 -6.878 0.000) 8.600 3.908 ( -2.613 -5.830 0.000) 6.389 4.097 ( 0.282 6.076 0.000) 6.083 4.444 ( -5.408 3.327 0.000) 6.350 4.692 ( -7.606 -0.571 0.000) 7.627 4.791 ( 12.063 -0.276 0.000) 12.066 5.042 ( 6.127 -0.892 0.000) 6.192 5.628 ( -1.874 2.476 0.000) 3.105 7.163 ( 9.946 -15.710 0.000) 18.594 7.468 ( 7.982 0.108 0.000) 7.982 8.094 ( -11.709 -16.157 0.000) 19.953 8.356 ( -12.687 -2.998 0.000) 13.037 9.048 ( -2.031 11.057 0.000) 11.242 9.276 ( -7.120 8.873 0.000) 11.376 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.553 ( 17.641 6.144 0.000) 18.680 2.695 ( 22.012 0.525 0.000) 22.019 3.098 ( -8.297 8.481 0.000) 11.864 3.445 ( -12.055 -3.035 0.000) 12.431 3.811 ( 5.375 -5.983 0.000) 8.043 3.874 ( -0.695 -6.000 0.000) 6.040 4.159 ( 3.589 7.597 0.000) 8.402 4.317 ( -6.019 5.732 0.000) 8.312 4.632 ( 2.843 1.663 0.000) 3.294 4.865 ( -2.456 1.943 0.000) 3.132 5.270 ( 12.575 -3.371 0.000) 13.019 5.576 ( -3.434 -0.102 0.000) 3.436 7.377 ( 11.009 -16.928 0.000) 20.193 7.647 ( 9.533 -1.101 0.000) 9.597 7.851 ( -12.016 -17.440 0.000) 21.178 8.097 ( -12.449 -3.096 0.000) 12.829 9.022 ( -0.283 13.222 0.000) 13.225 9.139 ( -5.941 11.373 0.000) 12.831 ======================= Grid point 19 (13/112) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.866 ( -12.585 5.634 0.000) 13.789 2.866 ( 12.585 5.634 0.000) 13.789 3.124 ( -18.006 -0.738 0.000) 18.021 3.124 ( 18.006 -0.738 0.000) 18.021 3.867 ( -0.693 -6.223 0.000) 6.261 3.867 ( 0.693 -6.223 0.000) 6.261 4.219 ( -3.406 6.724 0.000) 7.537 4.219 ( 3.406 6.724 0.000) 7.537 4.759 ( -7.175 2.639 0.000) 7.645 4.759 ( 7.175 2.639 0.000) 7.645 5.473 ( -7.174 -2.434 0.000) 7.576 5.473 ( 7.174 -2.434 0.000) 7.576 7.609 ( -11.707 -17.609 0.000) 21.146 7.609 ( 11.707 -17.609 0.000) 21.146 7.857 ( -11.031 -2.394 0.000) 11.288 7.857 ( 11.031 -2.394 0.000) 11.288 9.047 ( -2.896 13.205 0.000) 13.519 9.047 ( 2.896 13.205 0.000) 13.519 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 17.931 17.931 0.000) 25.358 1.541 ( 18.088 18.088 0.000) 25.581 2.545 ( 25.830 25.830 0.000) 36.529 3.661 ( 7.867 7.867 0.000) 11.125 3.696 ( 11.632 11.632 0.000) 16.450 3.772 ( -2.680 -2.680 0.000) 3.790 4.094 ( -6.959 -6.959 0.000) 9.841 4.323 ( -5.117 -5.117 0.000) 7.236 4.784 ( -1.124 -1.124 0.000) 1.590 4.930 ( 2.482 2.482 0.000) 3.510 4.970 ( -5.539 -5.539 0.000) 7.833 5.731 ( 2.853 2.853 0.000) 4.034 6.682 ( -3.540 -3.540 0.000) 5.006 7.267 ( 2.266 2.266 0.000) 3.204 8.285 ( -12.637 -12.637 0.000) 17.872 8.687 ( -7.272 -7.272 0.000) 10.284 9.202 ( 2.562 2.562 0.000) 3.624 9.568 ( 0.458 0.458 0.000) 0.648 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( 20.506 11.847 0.000) 23.682 1.937 ( 20.170 13.592 0.000) 24.322 3.066 ( 23.784 13.848 0.000) 27.522 3.632 ( -3.459 19.337 0.000) 19.644 3.727 ( -2.390 -4.856 0.000) 5.413 3.864 ( -4.578 -4.397 0.000) 6.348 4.214 ( 19.690 -6.443 0.000) 20.718 4.217 ( -3.988 0.044 0.000) 3.988 4.729 ( -3.066 1.819 0.000) 3.565 4.825 ( -8.035 -3.480 0.000) 8.757 4.990 ( 2.792 1.601 0.000) 3.219 5.747 ( -1.376 4.018 0.000) 4.247 6.693 ( 4.003 -12.051 0.000) 12.698 7.335 ( 4.495 0.381 0.000) 4.511 8.014 ( -13.834 -16.188 0.000) 21.294 8.496 ( -11.017 -7.381 0.000) 13.261 9.249 ( 1.899 7.255 0.000) 7.499 9.542 ( -2.713 5.178 0.000) 5.846 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.321 ( 20.290 6.444 0.000) 21.289 2.343 ( 19.339 10.727 0.000) 22.115 3.433 ( 9.269 0.743 0.000) 9.299 3.511 ( -8.376 15.354 0.000) 17.490 3.662 ( -2.578 -4.318 0.000) 5.029 3.785 ( -2.127 -5.191 0.000) 5.610 4.215 ( 4.184 5.894 0.000) 7.228 4.493 ( 1.875 1.028 0.000) 2.138 4.680 ( -5.025 -0.554 0.000) 5.055 4.768 ( 10.316 -2.073 0.000) 10.522 5.041 ( 2.884 1.187 0.000) 3.119 5.684 ( -4.539 2.372 0.000) 5.121 6.816 ( 7.523 -16.876 0.000) 18.476 7.449 ( 6.658 -1.480 0.000) 6.821 7.728 ( -14.018 -18.993 0.000) 23.606 8.255 ( -12.228 -6.520 0.000) 13.858 9.278 ( 1.056 10.702 0.000) 10.753 9.470 ( -4.016 9.148 0.000) 9.990 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.711 ( 16.487 8.757 0.000) 18.668 2.714 ( 17.963 1.501 0.000) 18.025 3.311 ( -10.805 11.070 0.000) 15.469 3.371 ( -10.606 -3.828 0.000) 11.276 3.707 ( 3.764 -4.357 0.000) 5.758 3.766 ( -0.303 -3.823 0.000) 3.835 4.308 ( 2.741 6.949 0.000) 7.470 4.429 ( -4.689 5.052 0.000) 6.892 4.680 ( 5.602 3.137 0.000) 6.421 4.909 ( -0.007 1.747 0.000) 1.747 5.186 ( 11.415 -4.092 0.000) 12.126 5.569 ( -6.658 -0.739 0.000) 6.699 6.989 ( 9.453 -19.660 0.000) 21.814 7.450 ( -13.095 -20.704 0.000) 24.497 7.602 ( 8.324 -2.958 0.000) 8.834 8.010 ( -11.621 -5.325 0.000) 12.783 9.298 ( 1.109 12.911 0.000) 12.958 9.390 ( -3.601 12.094 0.000) 12.618 ======================= Grid point 32 (18/112) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.968 ( -2.460 2.615 0.000) 3.590 2.968 ( 2.460 2.615 0.000) 3.590 3.150 ( -4.165 4.528 0.000) 6.152 3.150 ( 4.165 4.528 0.000) 6.152 3.755 ( -1.115 -4.457 0.000) 4.595 3.755 ( 1.115 -4.457 0.000) 4.595 4.350 ( -2.680 6.060 0.000) 6.626 4.350 ( 2.680 6.060 0.000) 6.626 4.829 ( -6.786 3.900 0.000) 7.827 4.829 ( 6.786 3.900 0.000) 7.827 5.408 ( -9.424 -3.761 0.000) 10.147 5.408 ( 9.424 -3.761 0.000) 10.147 7.201 ( -11.329 -20.976 0.000) 23.840 7.201 ( 11.329 -20.976 0.000) 23.840 7.789 ( -10.018 -4.144 0.000) 10.842 7.789 ( 10.018 -4.144 0.000) 10.842 9.330 ( -2.225 13.462 0.000) 13.645 9.330 ( 2.225 13.462 0.000) 13.645 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( 14.436 14.436 0.000) 20.416 2.243 ( 16.183 16.183 0.000) 22.887 3.323 ( 9.774 9.774 0.000) 13.822 3.647 ( -3.273 -3.273 0.000) 4.628 3.751 ( -4.810 -4.810 0.000) 6.803 3.958 ( 1.611 1.611 0.000) 2.279 4.184 ( 11.598 11.598 0.000) 16.402 4.233 ( 3.019 3.019 0.000) 4.270 4.728 ( -1.415 -1.415 0.000) 2.002 4.741 ( -4.352 -4.352 0.000) 6.155 5.037 ( 2.637 2.637 0.000) 3.729 5.781 ( -1.166 -1.166 0.000) 1.649 6.527 ( -3.932 -3.932 0.000) 5.561 7.357 ( 2.091 2.091 0.000) 2.957 7.676 ( -16.763 -16.763 0.000) 23.707 8.315 ( -10.001 -10.001 0.000) 14.144 9.379 ( 5.447 5.447 0.000) 7.703 9.613 ( 1.878 1.878 0.000) 2.656 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.474 ( 14.694 8.381 0.000) 16.916 2.580 ( 16.434 12.338 0.000) 20.550 3.419 ( -1.165 -1.734 0.000) 2.089 3.593 ( -0.936 -3.237 0.000) 3.370 3.640 ( -6.427 -3.389 0.000) 7.265 3.855 ( -6.416 10.591 0.000) 12.382 4.353 ( 7.124 7.576 0.000) 10.399 4.497 ( 10.502 0.714 0.000) 10.526 4.678 ( -0.552 0.749 0.000) 0.930 4.722 ( 4.080 -1.961 0.000) 4.527 5.085 ( 1.979 2.648 0.000) 3.306 5.700 ( -6.426 -1.306 0.000) 6.558 6.521 ( 2.709 -11.327 0.000) 11.647 7.341 ( -15.913 -18.735 0.000) 24.581 7.425 ( 4.516 -0.624 0.000) 4.559 8.101 ( -10.772 -8.410 0.000) 13.666 9.471 ( 3.611 8.116 0.000) 8.883 9.626 ( -0.389 5.990 0.000) 6.003 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.761 ( 13.243 3.183 0.000) 13.620 2.892 ( 13.332 8.776 0.000) 15.961 3.305 ( -7.677 -2.345 0.000) 8.027 3.474 ( -9.767 3.444 0.000) 10.357 3.623 ( 2.853 -4.159 0.000) 5.043 3.751 ( -3.777 2.600 0.000) 4.585 4.438 ( 1.425 5.701 0.000) 5.877 4.525 ( -2.822 4.603 0.000) 5.399 4.764 ( 7.821 5.182 0.000) 9.382 4.905 ( 7.030 -2.165 0.000) 7.356 5.143 ( 5.551 0.185 0.000) 5.554 5.537 ( -9.315 -2.712 0.000) 9.702 6.619 ( 6.703 -16.004 0.000) 17.351 7.037 ( -13.651 -19.412 0.000) 23.731 7.539 ( 6.677 -2.963 0.000) 7.305 7.886 ( -10.112 -6.642 0.000) 12.098 9.531 ( 2.396 9.777 0.000) 10.067 9.606 ( -1.419 8.853 0.000) 8.966 ======================= Grid point 45 (22/112) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.989 ( -7.194 0.865 0.000) 7.245 2.989 ( 7.194 0.865 0.000) 7.245 3.271 ( -8.056 5.595 0.000) 9.808 3.271 ( 8.056 5.595 0.000) 9.808 3.685 ( -3.058 -2.611 0.000) 4.021 3.685 ( 3.058 -2.611 0.000) 4.021 4.468 ( -2.186 5.618 0.000) 6.028 4.468 ( 2.186 5.618 0.000) 6.028 4.908 ( -4.920 3.791 0.000) 6.211 4.908 ( 4.920 3.792 0.000) 6.211 5.329 ( -10.736 -3.753 0.000) 11.373 5.329 ( 10.736 -3.753 0.000) 11.373 6.792 ( -10.298 -18.571 0.000) 21.236 6.792 ( 10.298 -18.571 0.000) 21.236 7.695 ( -8.573 -4.869 0.000) 9.859 7.695 ( 8.573 -4.869 0.000) 9.859 9.573 ( -1.831 10.116 0.000) 10.281 9.573 ( 1.831 10.116 0.000) 10.281 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.655 ( 9.293 9.293 0.000) 13.142 2.837 ( 12.554 12.554 0.000) 17.754 3.373 ( -3.228 -3.228 0.000) 4.565 3.525 ( -2.434 -2.434 0.000) 3.443 3.564 ( -3.736 -3.736 0.000) 5.283 3.935 ( -3.371 -3.371 0.000) 4.767 4.486 ( 4.333 4.333 0.000) 6.127 4.596 ( 8.259 8.259 0.000) 11.681 4.697 ( 0.353 0.353 0.000) 0.499 4.739 ( 5.916 5.916 0.000) 8.366 5.134 ( 2.060 2.060 0.000) 2.913 5.620 ( -6.448 -6.448 0.000) 9.119 6.368 ( -3.811 -3.811 0.000) 5.389 6.978 ( -16.624 -16.624 0.000) 23.510 7.433 ( 1.601 1.601 0.000) 2.264 7.922 ( -8.868 -8.868 0.000) 12.542 9.608 ( 5.432 5.432 0.000) 7.681 9.715 ( 2.876 2.876 0.000) 4.067 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.847 ( 9.440 5.315 0.000) 10.833 3.065 ( 8.013 8.139 0.000) 11.422 3.279 ( -4.167 -0.464 0.000) 4.193 3.478 ( -5.057 -1.669 0.000) 5.325 3.533 ( 3.104 -4.383 0.000) 5.371 3.794 ( -8.517 -0.484 0.000) 8.531 4.540 ( 1.908 4.403 0.000) 4.798 4.634 ( -1.981 6.441 0.000) 6.738 4.855 ( 10.560 -2.106 0.000) 10.768 4.887 ( 7.133 6.544 0.000) 9.680 5.170 ( 1.806 1.799 0.000) 2.549 5.452 ( -9.546 -5.600 0.000) 11.068 6.356 ( 2.410 -9.626 0.000) 9.924 6.675 ( -12.890 -15.901 0.000) 20.470 7.492 ( 4.132 -1.484 0.000) 4.391 7.748 ( -8.078 -6.695 0.000) 10.492 9.695 ( 3.179 6.403 0.000) 7.148 9.749 ( 0.527 5.206 0.000) 5.233 ======================= Grid point 58 (25/112) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.031 ( -8.049 3.383 0.000) 8.731 3.031 ( 8.049 3.383 0.000) 8.731 3.347 ( -7.590 1.758 0.000) 7.791 3.347 ( 7.590 1.758 0.000) 7.791 3.635 ( -6.627 -2.736 0.000) 7.170 3.635 ( 6.627 -2.736 0.000) 7.170 4.584 ( -2.515 5.951 0.000) 6.461 4.584 ( 2.515 5.951 0.000) 6.461 4.977 ( -0.186 2.544 0.000) 2.551 4.977 ( 0.186 2.544 0.000) 2.551 5.260 ( -8.064 -2.907 0.000) 8.572 5.260 ( 8.064 -2.907 0.000) 8.572 6.461 ( -7.900 -13.624 0.000) 15.749 6.461 ( 7.900 -13.624 0.000) 15.749 7.600 ( -6.385 -4.263 0.000) 7.677 7.600 ( 6.385 -4.263 0.000) 7.677 9.740 ( -1.322 6.375 0.000) 6.511 9.740 ( 1.322 6.375 0.000) 6.511 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.975 ( 7.069 7.069 0.000) 9.997 3.214 ( 5.087 5.087 0.000) 7.195 3.255 ( -1.908 -1.908 0.000) 2.699 3.428 ( -3.233 -3.233 0.000) 4.573 3.485 ( 0.991 0.991 0.000) 1.402 3.716 ( -6.459 -6.459 0.000) 9.135 4.627 ( 4.300 4.300 0.000) 6.081 4.761 ( 2.219 2.219 0.000) 3.138 4.843 ( 3.877 3.877 0.000) 5.483 5.001 ( 3.634 3.634 0.000) 5.139 5.202 ( 1.243 1.243 0.000) 1.758 5.319 ( -6.734 -6.734 0.000) 9.524 6.230 ( -2.683 -2.683 0.000) 3.795 6.401 ( -10.723 -10.723 0.000) 15.164 7.485 ( 0.900 0.900 0.000) 1.273 7.622 ( -5.521 -5.521 0.000) 7.808 9.794 ( 3.389 3.389 0.000) 4.793 9.822 ( 2.047 2.047 0.000) 2.895 ======================= Grid point 71 (27/112) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.125 ( -7.268 5.577 0.000) 9.161 3.125 ( 7.268 5.577 0.000) 9.161 3.344 ( -5.005 -2.016 0.000) 5.396 3.344 ( 5.005 -2.016 0.000) 5.396 3.573 ( -6.619 -2.890 0.000) 7.223 3.573 ( 6.619 -2.890 0.000) 7.223 4.714 ( -4.045 6.666 0.000) 7.797 4.714 ( 4.045 6.666 0.000) 7.797 4.983 ( -5.831 -2.421 0.000) 6.313 4.983 ( 5.831 -2.421 0.000) 6.313 5.226 ( -1.879 -0.239 0.000) 1.894 5.226 ( 1.879 -0.239 0.000) 1.894 6.247 ( -4.261 -7.268 0.000) 8.425 6.247 ( 4.261 -7.268 0.000) 8.425 7.529 ( -3.435 -2.465 0.000) 4.228 7.529 ( 3.435 -2.465 0.000) 4.228 9.835 ( -0.691 3.014 0.000) 3.092 9.835 ( 0.691 3.014 0.000) 3.092 ======================= Grid point 90 (28/112) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.220 ( -0.000 -0.000 0.000) 0.000 3.220 ( 0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.540 ( 0.000 0.000 0.000) 0.000 3.540 ( 0.000 0.000 0.000) 0.000 4.817 ( -0.000 -0.000 0.000) 0.000 4.817 ( 0.000 0.000 0.000) 0.000 4.920 ( 0.000 0.000 0.000) 0.000 4.920 ( 0.000 0.000 0.000) 0.000 5.230 ( 0.000 0.000 0.000) 0.000 5.230 ( 0.000 0.000 0.000) 0.000 6.172 ( 0.000 0.000 0.000) 0.000 6.172 ( 0.000 0.000 0.000) 0.000 7.504 ( 0.000 0.000 0.000) 0.000 7.504 ( 0.000 0.000 0.000) 0.000 9.865 ( 0.000 0.000 0.000) 0.000 9.865 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( -0.000 -0.000 25.139) 25.139 0.533 ( -0.000 0.000 25.139) 25.139 0.903 ( 0.000 0.000 43.116) 43.116 3.058 ( -0.000 0.000 -7.683) 7.683 3.058 ( -0.000 -0.000 -7.683) 7.683 3.900 ( -0.000 0.000 1.218) 1.218 3.900 ( 0.000 0.000 1.218) 1.218 4.744 ( 0.000 0.000 -17.290) 17.290 4.829 ( -0.000 -0.000 1.174) 1.174 4.829 ( -0.000 -0.000 1.174) 1.174 5.647 ( 0.000 0.000 -2.032) 2.032 6.374 ( 0.000 0.000 8.837) 8.837 6.854 ( 0.000 -0.000 -0.086) 0.086 6.854 ( 0.000 0.000 -0.086) 0.086 7.147 ( 0.000 -0.000 0.105) 0.105 8.812 ( -0.000 -0.000 -0.073) 0.073 8.812 ( -0.000 0.000 -0.073) 0.073 11.190 ( 0.000 0.000 0.221) 0.221 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 15.101 0.000 16.357) 22.262 0.765 ( 19.157 0.000 17.125) 25.695 1.355 ( 34.431 0.000 28.476) 44.681 3.068 ( 1.006 0.000 -7.012) 7.084 3.218 ( 14.217 0.000 -8.920) 16.783 3.903 ( 0.271 0.000 0.654) 0.708 4.028 ( 6.821 0.000 -8.867) 11.187 4.632 ( -9.958 0.000 -9.018) 13.434 4.800 ( -2.839 0.000 1.279) 3.113 4.802 ( -1.431 0.000 -3.915) 4.168 5.555 ( -15.541 0.000 22.471) 27.322 5.667 ( -6.403 0.000 5.514) 8.450 6.890 ( 3.461 0.000 -0.078) 3.462 7.161 ( 1.537 0.000 0.202) 1.550 8.050 ( 46.700 0.000 -37.015) 59.590 8.782 ( -2.917 0.000 -0.073) 2.918 8.796 ( -1.436 0.000 -0.077) 1.439 10.578 ( -39.094 0.000 27.447) 47.767 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 24.062 0.000 2.780) 24.222 1.208 ( 23.067 0.000 10.058) 25.164 2.117 ( 38.414 0.000 17.679) 42.287 3.094 ( 1.379 0.000 -5.197) 5.377 3.549 ( 15.261 0.000 -14.427) 21.001 3.911 ( 0.496 0.000 -0.827) 0.965 4.091 ( -0.143 0.000 -7.070) 7.071 4.465 ( -3.549 0.000 -0.447) 3.578 4.715 ( -5.420 0.000 1.547) 5.636 4.767 ( -2.517 0.000 -7.751) 8.149 5.361 ( -5.190 0.000 19.429) 20.110 5.624 ( -1.027 0.000 -0.011) 1.027 6.994 ( 6.722 0.000 -0.057) 6.722 7.211 ( 3.433 0.000 0.467) 3.465 8.597 ( 8.753 0.000 -16.979) 19.103 8.694 ( -5.704 0.000 -0.073) 5.704 8.779 ( 2.279 0.000 -6.456) 6.846 9.913 ( -26.460 0.000 21.499) 34.093 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 25.843 0.000 -2.964) 26.012 1.678 ( 22.711 0.000 6.237) 23.552 2.861 ( 33.155 0.000 9.489) 34.486 3.116 ( 0.478 0.000 -2.827) 2.867 3.722 ( 1.540 0.000 -19.621) 19.681 3.924 ( 0.891 0.000 -2.579) 2.729 4.052 ( -3.061 0.000 -2.626) 4.033 4.554 ( 8.560 0.000 1.685) 8.724 4.583 ( -7.404 0.000 1.834) 7.628 4.706 ( -0.110 0.000 -4.642) 4.643 5.279 ( -3.300 0.000 16.062) 16.397 5.613 ( -0.139 0.000 0.537) 0.555 7.160 ( 9.511 0.000 -0.036) 9.511 7.302 ( 5.476 0.000 0.429) 5.493 8.549 ( -8.045 0.000 0.319) 8.052 8.551 ( -8.224 0.000 -0.071) 8.224 8.860 ( 1.941 0.000 -9.978) 10.165 9.469 ( -17.747 0.000 8.305) 19.594 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( 25.167 0.000 -5.715) 25.808 2.122 ( 20.627 0.000 3.796) 20.973 3.101 ( -2.294 0.000 -0.802) 2.430 3.356 ( 10.802 0.000 -7.724) 13.279 3.732 ( 3.433 0.000 -8.214) 8.903 3.951 ( 1.926 0.000 -3.518) 4.011 3.993 ( -2.286 0.000 0.304) 2.306 4.420 ( -8.341 0.000 1.840) 8.541 4.536 ( -2.365 0.000 -7.263) 7.639 4.948 ( 14.138 0.000 8.650) 16.574 5.231 ( -0.305 0.000 12.320) 12.324 5.612 ( -0.076 0.000 1.329) 1.332 7.376 ( 11.535 0.000 -0.026) 11.535 7.433 ( 7.408 0.000 0.069) 7.408 8.335 ( -12.334 0.000 1.978) 12.492 8.361 ( -10.334 0.000 -0.066) 10.334 8.852 ( -1.786 0.000 -4.498) 4.840 9.172 ( -11.797 0.000 -0.288) 11.800 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.42 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( 17.167 0.000 2.082) 17.293 2.596 ( 22.751 0.000 -7.625) 23.995 3.009 ( -6.965 0.000 0.283) 6.970 3.313 ( -10.267 0.000 -14.214) 17.534 3.820 ( 2.478 0.000 -7.880) 8.261 3.941 ( -3.677 0.000 -3.258) 4.913 4.009 ( 3.819 0.000 -2.731) 4.695 4.253 ( -7.846 0.000 1.082) 7.920 4.629 ( 10.965 0.000 5.397) 12.221 5.030 ( -4.529 0.000 13.629) 14.362 5.365 ( 10.641 0.000 4.133) 11.415 5.601 ( -1.397 0.000 2.298) 2.689 7.604 ( 9.387 0.000 -0.222) 9.390 7.623 ( 12.604 0.000 -0.030) 12.604 8.070 ( -13.124 0.000 1.127) 13.172 8.134 ( -11.878 0.000 -0.056) 11.878 8.823 ( -0.412 0.000 -2.639) 2.671 8.974 ( -7.868 0.000 -2.824) 8.359 ======================= Grid point 175 (35/112) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.812 ( -12.403 0.000 0.975) 12.442 2.812 ( 12.403 0.000 0.975) 12.442 3.017 ( -18.126 0.000 -10.155) 20.777 3.017 ( 18.126 0.000 -10.155) 20.777 3.866 ( -2.943 0.000 -8.365) 8.868 3.866 ( 2.943 0.000 -8.365) 8.868 4.110 ( -6.079 0.000 -0.702) 6.120 4.110 ( 6.079 0.000 -0.702) 6.120 4.869 ( -10.649 0.000 11.745) 15.854 4.869 ( 10.649 0.000 11.745) 15.854 5.535 ( -5.561 0.000 2.915) 6.279 5.535 ( 5.561 0.000 2.915) 6.279 7.817 ( -11.547 0.000 0.073) 11.547 7.817 ( 11.547 0.000 0.073) 11.547 7.883 ( -12.687 0.000 -0.043) 12.687 7.883 ( 12.687 0.000 -0.043) 12.687 8.854 ( -3.704 0.000 -2.714) 4.592 8.854 ( 3.704 0.000 -2.714) 4.592 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 14.229 14.229 9.466) 22.238 0.947 ( 15.729 15.729 14.133) 26.354 1.651 ( 25.874 25.874 23.013) 43.226 3.200 ( 6.557 6.557 -8.541) 12.608 3.235 ( 7.189 7.189 -7.863) 12.853 3.895 ( -0.153 -0.153 3.062) 3.069 4.097 ( 3.908 3.908 -11.651) 12.895 4.511 ( -9.061 -9.061 -3.811) 13.369 4.747 ( -2.676 -2.676 -6.959) 7.921 4.849 ( 0.993 0.993 0.186) 1.416 5.476 ( -6.517 -6.517 24.223) 25.918 5.647 ( -0.397 -0.397 -0.619) 0.836 6.804 ( -2.300 -2.300 -0.068) 3.253 7.187 ( 1.805 1.805 0.403) 2.585 8.412 ( 22.545 22.545 -31.283) 44.667 8.678 ( -6.551 -6.551 -0.097) 9.264 8.855 ( 2.347 2.347 -0.592) 3.372 10.282 ( -22.883 -22.883 27.076) 42.194 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.17 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 21.969 10.441 1.260) 24.356 1.334 ( 21.059 11.386 9.599) 25.793 2.276 ( 33.189 14.919 15.121) 39.405 3.233 ( 1.194 12.560 -6.317) 14.109 3.528 ( 13.732 -1.261 -13.435) 19.253 3.904 ( 1.100 -0.215 3.243) 3.431 4.128 ( -0.902 2.133 -8.043) 8.370 4.364 ( -3.152 -7.764 0.286) 8.384 4.678 ( -3.922 -2.682 -6.376) 7.951 4.839 ( -2.089 4.509 -1.730) 5.262 5.349 ( -5.549 -1.951 18.583) 19.492 5.648 ( 0.153 2.472 -0.870) 2.625 6.838 ( 4.857 -10.689 -0.068) 11.741 7.238 ( 3.399 1.582 0.555) 3.790 8.521 ( -8.702 -10.365 -0.097) 13.534 8.691 ( 3.058 4.368 -9.862) 11.211 8.918 ( 4.773 8.749 -7.736) 12.617 9.828 ( -20.014 -7.365 16.725) 27.102 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.25 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 24.236 6.971 -3.013) 25.398 1.773 ( 21.642 8.794 6.299) 24.195 2.925 ( 28.436 6.110 6.292) 29.758 3.254 ( 0.716 12.636 -2.502) 12.902 3.677 ( 1.444 -3.153 -14.942) 15.339 3.915 ( -0.698 -1.027 -1.215) 1.738 4.086 ( -2.401 2.342 -4.149) 5.335 4.425 ( 4.152 -6.573 0.322) 7.781 4.643 ( 5.168 -1.514 1.489) 5.587 4.755 ( -6.105 6.246 -3.503) 9.411 5.257 ( -3.366 -2.243 15.716) 16.229 5.645 ( -0.519 2.917 -0.726) 3.051 6.976 ( 8.257 -14.038 -0.037) 16.286 7.330 ( 5.607 0.941 0.328) 5.695 8.324 ( -10.529 -13.946 0.086) 17.475 8.612 ( -8.744 -0.259 1.233) 8.834 8.998 ( 2.036 10.236 -7.139) 12.644 9.487 ( -13.532 1.816 4.771) 14.463 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.33 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 23.471 4.051 -4.941) 24.326 2.202 ( 20.301 7.324 3.613) 21.882 3.206 ( -2.078 8.810 -2.871) 9.497 3.357 ( 6.638 0.950 -7.138) 9.794 3.686 ( 1.919 -3.444 -5.464) 6.738 3.911 ( 0.756 -2.874 0.609) 3.034 4.055 ( -0.037 4.532 -3.224) 5.561 4.403 ( -2.303 -0.543 -1.797) 2.971 4.617 ( -5.619 6.313 -3.334) 9.086 4.912 ( 14.441 -3.437 8.156) 16.937 5.213 ( -0.286 -1.702 12.045) 12.168 5.627 ( -1.270 1.315 0.039) 1.829 7.164 ( 9.996 -15.778 0.060) 18.678 7.466 ( 7.664 0.087 -0.241) 7.669 8.096 ( -11.690 -16.446 0.178) 20.178 8.380 ( -13.159 -2.237 2.360) 13.555 9.007 ( -0.589 11.885 -3.655) 12.448 9.262 ( -8.984 7.800 -1.392) 11.979 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.42 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.567 ( 17.349 4.739 0.188) 17.985 2.621 ( 20.872 3.033 -4.888) 21.650 3.097 ( -8.043 7.897 -0.374) 11.277 3.296 ( -9.690 -1.296 -12.430) 15.814 3.742 ( 2.696 -5.450 -5.039) 7.897 3.886 ( -3.597 -3.994 -1.844) 5.683 4.094 ( 3.336 6.092 -4.635) 8.350 4.324 ( -6.564 5.747 0.195) 8.726 4.660 ( 10.013 2.941 5.176) 11.649 5.024 ( -3.210 -0.659 12.251) 12.681 5.330 ( 10.224 -3.267 4.440) 11.615 5.590 ( -2.615 -1.034 1.282) 3.090 7.378 ( 11.019 -16.993 0.118) 20.254 7.640 ( 9.454 -1.154 -0.643) 9.546 7.854 ( -12.023 -17.664 0.188) 21.369 8.106 ( -13.269 -2.846 0.905) 13.600 8.996 ( -0.058 13.448 -2.409) 13.663 9.110 ( -6.002 11.408 -2.645) 13.159 ======================= Grid point 188 (41/112) ======================= q-point: (-0.50 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.870 ( -11.428 4.655 -0.033) 12.340 2.870 ( 11.428 4.655 -0.033) 12.340 3.024 ( -15.439 1.418 -8.165) 17.523 3.024 ( 15.439 1.418 -8.165) 17.523 3.805 ( -3.673 -4.438 -5.452) 7.932 3.805 ( 3.673 -4.438 -5.452) 7.932 4.188 ( -5.933 6.179 -2.546) 8.937 4.188 ( 5.933 6.179 -2.546) 8.937 4.884 ( -9.801 1.320 10.714) 14.580 4.884 ( 9.801 1.320 10.714) 14.580 5.505 ( -6.191 -2.900 2.513) 7.284 5.505 ( 6.191 -2.900 2.513) 7.284 7.610 ( -11.708 -17.696 0.129) 21.219 7.610 ( 11.708 -17.696 0.129) 21.219 7.853 ( -11.414 -2.390 -0.310) 11.666 7.853 ( 11.414 -2.390 -0.310) 11.666 9.021 ( -2.715 13.384 -2.414) 13.869 9.021 ( 2.715 13.384 -2.414) 13.869 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 17.346 17.346 -1.165) 24.558 1.632 ( 17.126 17.126 8.287) 25.598 2.668 ( 21.767 21.767 8.704) 31.990 3.506 ( 6.375 6.375 -11.394) 14.529 3.536 ( 6.803 6.803 -9.759) 13.704 3.928 ( 3.160 3.160 8.018) 9.179 4.110 ( -4.478 -4.478 0.183) 6.336 4.245 ( -1.647 -1.647 -4.803) 5.338 4.612 ( -3.525 -3.525 -7.014) 8.605 4.910 ( 1.954 1.954 -1.838) 3.318 5.271 ( -5.088 -5.088 17.047) 18.503 5.703 ( 2.057 2.057 -2.399) 3.771 6.682 ( -3.492 -3.492 0.082) 4.939 7.275 ( 2.293 2.293 0.708) 3.320 8.284 ( -12.636 -12.636 -0.118) 17.870 8.699 ( -4.070 -4.070 0.900) 5.826 9.090 ( 7.272 7.272 -7.622) 12.801 9.666 ( -7.550 -7.550 6.507) 12.503 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.25 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 20.077 12.365 -2.881) 23.755 2.006 ( 19.149 13.490 6.364) 24.272 3.081 ( 16.567 7.992 -2.293) 18.536 3.555 ( 1.982 11.750 -5.905) 13.299 3.647 ( 1.100 3.619 -5.753) 6.885 3.900 ( -5.661 0.136 4.054) 6.964 4.113 ( 2.646 0.667 -1.948) 3.353 4.316 ( 7.939 -3.649 -1.362) 8.843 4.577 ( 2.838 -3.992 -0.826) 4.967 4.892 ( -4.087 6.496 -1.764) 7.875 5.183 ( -2.635 -5.044 14.739) 15.800 5.710 ( -1.403 2.741 -3.284) 4.502 6.694 ( 3.951 -11.947 0.054) 12.584 7.341 ( 4.265 0.518 0.532) 4.329 8.013 ( -13.805 -16.220 -0.081) 21.299 8.539 ( -10.927 -6.768 3.985) 13.457 9.201 ( 3.723 8.984 -4.243) 10.610 9.536 ( -5.313 2.637 -0.710) 5.974 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( 19.771 7.601 -3.899) 21.538 2.394 ( 18.572 10.935 4.250) 21.967 3.279 ( 2.720 -1.318 -13.300) 13.639 3.528 ( -6.164 13.693 0.374) 15.021 3.621 ( -1.402 -2.503 -2.462) 3.781 3.855 ( -0.092 -2.136 4.747) 5.206 4.158 ( 2.930 5.655 -4.957) 8.071 4.417 ( 4.083 2.078 -2.032) 5.012 4.740 ( -1.705 2.918 2.962) 4.494 4.828 ( 9.747 -2.224 4.096) 10.804 5.164 ( 0.457 -3.071 10.204) 10.666 5.655 ( -3.799 1.045 -2.615) 4.729 6.816 ( 7.513 -16.862 -0.013) 18.461 7.449 ( 6.343 -1.258 -0.007) 6.466 7.728 ( -13.996 -19.032 -0.034) 23.625 8.286 ( -13.237 -6.632 2.859) 15.079 9.252 ( 1.573 11.293 -2.470) 11.666 9.440 ( -4.296 8.637 -2.724) 10.024 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.42 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.645 ( 17.041 3.473 -4.639) 18.000 2.751 ( 16.145 8.499 2.127) 18.369 3.217 ( -7.667 -0.075 -10.640) 13.115 3.344 ( -10.585 8.817 0.584) 13.788 3.645 ( 3.019 -3.606 -3.081) 5.623 3.810 ( -3.940 -3.031 0.656) 5.015 4.224 ( 3.737 6.575 -5.693) 9.466 4.452 ( -4.245 6.438 0.832) 7.756 4.740 ( 7.379 4.547 4.968) 9.990 4.997 ( 0.998 -2.113 8.084) 8.415 5.244 ( 8.504 -4.634 4.694) 10.762 5.561 ( -5.481 -1.841 -0.845) 5.843 6.989 ( 9.457 -19.696 -0.012) 21.849 7.450 ( -13.080 -20.734 -0.017) 24.515 7.598 ( 8.241 -2.734 -0.396) 8.691 8.020 ( -12.471 -5.352 1.006) 13.608 9.277 ( 1.102 13.112 -2.011) 13.311 9.361 ( -3.345 12.062 -2.614) 12.787 ======================= Grid point 201 (46/112) ======================= q-point: (-0.50 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.931 ( -7.868 1.125 -4.372) 9.072 2.931 ( 7.868 1.125 -4.372) 9.072 3.122 ( -8.218 7.753 -1.329) 11.375 3.122 ( 8.218 7.753 -1.329) 11.375 3.722 ( -4.308 -3.328 -2.546) 6.010 3.722 ( 4.308 -3.328 -2.546) 6.010 4.326 ( -6.214 7.027 -2.617) 9.739 4.326 ( 6.214 7.027 -2.617) 9.739 4.917 ( -7.491 1.766 7.968) 11.078 4.917 ( 7.491 1.766 7.968) 11.078 5.426 ( -7.945 -4.535 1.432) 9.259 5.426 ( 7.945 -4.535 1.432) 9.259 7.201 ( -11.327 -21.019 -0.008) 23.876 7.201 ( 11.327 -21.019 -0.008) 23.876 7.787 ( -10.384 -3.995 -0.148) 11.126 7.787 ( 10.384 -3.995 -0.148) 11.126 9.306 ( -1.991 13.531 -2.184) 13.850 9.306 ( 1.991 13.531 -2.184) 13.850 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( 14.880 14.880 -2.573) 21.200 2.307 ( 15.707 15.707 5.868) 22.975 3.205 ( 3.784 3.784 -11.531) 12.712 3.591 ( -1.019 -1.019 -4.999) 5.203 3.831 ( 0.729 0.729 6.126) 6.212 3.891 ( 1.820 1.820 -2.092) 3.317 4.228 ( 9.908 9.908 3.848) 14.531 4.279 ( 1.898 1.898 -1.544) 3.096 4.525 ( 0.543 0.543 -1.078) 1.323 5.000 ( 2.353 2.353 -3.430) 4.779 5.064 ( -4.759 -4.759 15.110) 16.541 5.727 ( -1.511 -1.511 -4.990) 5.428 6.530 ( -3.930 -3.930 0.187) 5.561 7.364 ( 2.046 2.046 0.636) 2.962 7.675 ( -16.750 -16.750 -0.085) 23.688 8.356 ( -10.659 -10.659 3.742) 15.531 9.355 ( 6.089 6.089 -2.390) 8.937 9.579 ( 1.400 1.400 -2.987) 3.583 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.33 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.444 ( 14.793 9.589 -2.356) 17.786 2.632 ( 15.828 12.244 4.629) 20.540 3.240 ( -0.287 -1.931 -13.701) 13.840 3.565 ( -1.306 -2.292 -1.986) 3.302 3.701 ( -8.151 -1.160 3.882) 9.103 3.909 ( -3.882 8.557 2.679) 9.771 4.287 ( 2.984 6.622 -4.944) 8.786 4.488 ( 9.309 4.539 1.455) 10.458 4.674 ( 12.937 -3.057 4.999) 14.202 4.897 ( -6.167 3.918 5.421) 9.098 5.098 ( 2.957 -2.770 3.731) 5.507 5.650 ( -5.669 -1.902 -4.575) 7.529 6.522 ( 2.630 -11.269 0.080) 11.572 7.340 ( -15.877 -18.719 -0.070) 24.546 7.429 ( 4.295 -0.461 0.399) 4.338 8.125 ( -11.603 -8.844 2.224) 14.757 9.453 ( 3.710 8.330 -1.720) 9.280 9.591 ( -0.184 6.001 -3.099) 6.756 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.42 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.729 ( 12.875 4.834 -2.711) 14.017 2.928 ( 11.981 8.599 2.535) 14.964 3.194 ( -3.322 -0.959 -8.960) 9.604 3.485 ( -8.712 2.615 1.311) 9.190 3.605 ( 1.033 -1.170 -0.097) 1.564 3.788 ( -6.452 1.637 1.249) 6.773 4.360 ( 4.328 6.695 -4.503) 9.156 4.580 ( -2.610 6.124 2.554) 7.131 4.833 ( 5.150 4.490 5.384) 8.699 4.938 ( 6.655 -3.240 3.110) 8.028 5.167 ( 5.279 -2.534 2.671) 6.436 5.510 ( -7.961 -3.340 -2.534) 8.997 6.619 ( 6.670 -15.994 -0.023) 17.329 7.037 ( -13.650 -19.427 -0.056) 23.743 7.540 ( 6.585 -2.678 0.097) 7.110 7.896 ( -10.671 -6.686 0.892) 12.625 9.512 ( 2.237 9.838 -1.743) 10.238 9.577 ( -1.098 8.891 -2.613) 9.332 ======================= Grid point 214 (50/112) ======================= q-point: (-0.50 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.954 ( -8.455 1.743 -3.717) 9.399 2.954 ( 8.455 1.743 -3.717) 9.399 3.275 ( -10.623 6.247 0.985) 12.363 3.275 ( 10.623 6.247 0.985) 12.363 3.672 ( -4.771 -1.746 -0.723) 5.132 3.672 ( 4.771 -1.746 -0.723) 5.132 4.469 ( -6.176 6.929 -0.784) 9.315 4.469 ( 6.176 6.929 -0.784) 9.315 4.951 ( -4.130 1.633 4.298) 6.181 4.951 ( 4.130 1.633 4.298) 6.181 5.332 ( -9.296 -4.500 0.115) 10.329 5.332 ( 9.296 -4.500 0.115) 10.329 6.792 ( -10.292 -18.588 -0.054) 21.247 6.792 ( 10.292 -18.588 -0.054) 21.247 7.697 ( -8.775 -4.656 0.184) 9.936 7.697 ( 8.775 -4.656 0.184) 9.936 9.549 ( -1.551 10.136 -2.102) 10.467 9.549 ( 1.551 10.136 -2.102) 10.467 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.645 ( 9.945 9.945 -1.029) 14.102 2.885 ( 12.317 12.317 4.382) 17.961 3.209 ( -1.264 -1.264 -12.238) 12.367 3.523 ( -1.750 -1.750 -0.204) 2.483 3.621 ( -4.835 -4.835 4.220) 8.035 3.983 ( -3.559 -3.559 1.946) 5.397 4.397 ( 4.312 4.312 -3.511) 7.036 4.608 ( 7.983 7.983 1.131) 11.346 4.732 ( 7.440 7.440 3.755) 11.171 4.909 ( -2.246 -2.246 11.132) 11.576 5.091 ( 2.032 2.032 -4.018) 4.940 5.569 ( -5.968 -5.968 -4.640) 9.631 6.369 ( -3.853 -3.853 0.097) 5.450 6.977 ( -16.626 -16.626 -0.068) 23.513 7.440 ( 1.623 1.623 0.575) 2.367 7.938 ( -9.254 -9.254 1.413) 13.163 9.592 ( 5.388 5.388 -1.535) 7.774 9.683 ( 3.076 3.076 -2.894) 5.224 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.42 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.842 ( 9.194 6.249 -0.790) 11.144 3.095 ( 3.961 7.410 0.662) 8.429 3.194 ( 3.276 1.249 -4.971) 6.083 3.490 ( -3.353 -0.860 1.313) 3.702 3.548 ( -0.012 -4.067 2.036) 4.548 3.821 ( -10.056 -0.828 1.373) 10.183 4.493 ( 5.188 6.272 -2.232) 8.440 4.701 ( -1.942 6.086 3.551) 7.308 4.888 ( 6.965 -1.748 2.764) 7.695 4.925 ( 5.420 4.607 3.571) 7.960 5.143 ( 2.966 0.059 -2.068) 3.616 5.419 ( -8.402 -5.553 -2.992) 10.506 6.356 ( 2.354 -9.632 -0.010) 9.915 6.674 ( -12.896 -15.912 -0.077) 20.482 7.498 ( 4.103 -1.285 0.547) 4.334 7.757 ( -8.305 -6.699 0.833) 10.702 9.676 ( 2.995 6.347 -1.720) 7.226 9.721 ( 0.773 5.298 -2.504) 5.911 ======================= Grid point 227 (53/112) ======================= q-point: (-0.50 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.013 ( -7.344 4.060 -2.280) 8.696 3.013 ( 7.344 4.060 -2.280) 8.696 3.362 ( -8.466 2.340 2.176) 9.049 3.362 ( 8.466 2.340 2.176) 9.049 3.635 ( -7.368 -2.438 0.129) 7.762 3.635 ( 7.368 -2.438 0.129) 7.762 4.606 ( -5.732 6.572 1.289) 8.815 4.606 ( 5.732 6.572 1.289) 8.815 4.986 ( -1.376 1.625 1.126) 2.408 4.986 ( 1.376 1.625 1.126) 2.408 5.247 ( -7.665 -3.690 -1.090) 8.576 5.247 ( 7.665 -3.690 -1.090) 8.576 6.460 ( -7.885 -13.632 -0.074) 15.749 6.460 ( 7.885 -13.632 -0.074) 15.749 7.606 ( -6.449 -4.063 0.566) 7.643 7.606 ( 6.449 -4.063 0.566) 7.643 9.717 ( -1.081 6.373 -2.085) 6.792 9.717 ( 1.081 6.373 -2.085) 6.792 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.42 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.979 ( 6.992 6.992 -0.135) 9.889 3.181 ( 0.047 0.047 -6.137) 6.138 3.269 ( 5.749 5.749 4.733) 9.408 3.459 ( -3.249 -3.249 3.405) 5.718 3.484 ( 0.389 0.389 0.294) 0.623 3.729 ( -7.411 -7.411 0.792) 10.510 4.619 ( 6.185 6.185 -0.201) 8.749 4.829 ( 0.216 0.216 5.373) 5.382 4.851 ( 3.889 3.889 0.737) 5.550 5.010 ( 2.850 2.850 0.927) 4.136 5.161 ( 1.327 1.327 -3.837) 4.272 5.292 ( -6.453 -6.453 -2.473) 9.455 6.230 ( -2.711 -2.711 -0.045) 3.834 6.400 ( -10.727 -10.727 -0.093) 15.170 7.494 ( 0.978 0.978 0.795) 1.595 7.631 ( -5.504 -5.504 0.844) 7.829 9.773 ( 3.269 3.269 -1.869) 4.986 9.796 ( 2.171 2.171 -2.321) 3.848 ======================= Grid point 240 (55/112) ======================= q-point: (-0.50 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.114 ( -5.786 5.443 -1.717) 8.127 3.114 ( 5.786 5.443 -1.717) 8.127 3.379 ( -4.713 -0.586 3.930) 6.165 3.379 ( 4.713 -0.586 3.930) 6.165 3.569 ( -7.115 -3.540 -0.327) 7.953 3.569 ( 7.115 -3.540 -0.327) 7.953 4.740 ( -5.546 6.672 2.136) 8.935 4.740 ( 5.546 6.672 2.136) 8.935 4.990 ( -5.307 -2.037 0.716) 5.729 4.990 ( 5.307 -2.037 0.716) 5.729 5.194 ( -2.547 -1.084 -2.798) 3.936 5.194 ( 2.547 -1.084 -2.798) 3.936 6.246 ( -4.247 -7.272 -0.086) 8.422 6.246 ( 4.247 -7.272 -0.086) 8.422 7.539 ( -3.438 -2.347 0.861) 4.251 7.539 ( 3.438 -2.347 0.861) 4.251 9.812 ( -0.553 3.006 -2.094) 3.705 9.812 ( 0.553 3.006 -2.094) 3.705 ======================= Grid point 259 (56/112) ======================= q-point: (-0.50 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.190 ( 0.000 0.000 -2.668) 2.668 3.190 ( 0.000 0.000 -2.668) 2.668 3.356 ( 0.000 0.000 6.297) 6.297 3.356 ( 0.000 0.000 6.297) 6.297 3.526 ( 0.000 0.000 -1.224) 1.224 3.526 ( 0.000 0.000 -1.224) 1.224 4.846 ( -0.000 -0.000 2.559) 2.559 4.846 ( 0.000 0.000 2.559) 2.559 4.929 ( 0.000 0.000 0.745) 0.745 4.929 ( 0.000 0.000 0.745) 0.745 5.190 ( 0.000 0.000 -3.604) 3.604 5.190 ( 0.000 0.000 -3.604) 3.604 6.171 ( 0.000 0.000 -0.089) 0.089 6.171 ( 0.000 0.000 -0.089) 0.089 7.514 ( 0.000 0.000 0.969) 0.969 7.514 ( 0.000 0.000 0.969) 0.969 9.842 ( 0.000 0.000 -2.101) 2.101 9.842 ( 0.000 0.000 -2.101) 2.101 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 0.000 -0.000 21.192) 21.192 1.019 ( 0.000 0.000 21.192) 21.192 1.764 ( 0.000 0.000 39.669) 39.669 2.852 ( -0.000 -0.000 -11.338) 11.338 2.852 ( -0.000 -0.000 -11.338) 11.338 3.926 ( 0.000 0.000 1.147) 1.147 3.926 ( 0.000 0.000 1.147) 1.147 4.278 ( 0.000 0.000 -26.325) 26.325 4.857 ( 0.000 0.000 1.370) 1.370 4.857 ( 0.000 0.000 1.370) 1.370 5.618 ( -0.000 0.000 -0.822) 0.822 6.553 ( 0.000 0.000 7.543) 7.543 6.852 ( 0.000 -0.000 -0.108) 0.108 6.852 ( -0.000 -0.000 -0.108) 0.108 7.149 ( 0.000 0.000 0.130) 0.130 8.810 ( 0.000 -0.000 -0.091) 0.091 8.810 ( -0.000 0.000 -0.091) 0.091 11.196 ( 0.000 0.000 0.275) 0.275 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 6.558 0.000 23.654) 24.546 1.149 ( 11.937 0.000 18.267) 21.821 1.952 ( 18.176 0.000 26.164) 31.858 2.878 ( 2.544 0.000 -10.537) 10.840 2.996 ( 12.354 0.000 -9.705) 15.710 3.918 ( -0.849 0.000 0.659) 1.075 3.971 ( 3.596 0.000 0.053) 3.596 4.272 ( 0.110 0.000 -22.568) 22.568 4.788 ( -6.050 0.000 0.769) 6.099 4.830 ( -2.625 0.000 1.471) 3.009 5.619 ( 0.095 0.000 -0.519) 0.528 6.001 ( -22.781 0.000 12.722) 26.093 6.888 ( 3.481 0.000 -0.098) 3.482 7.166 ( 1.939 0.000 0.266) 1.957 7.619 ( 40.182 0.000 -10.199) 41.456 8.780 ( -2.918 0.000 -0.091) 2.919 8.796 ( -1.360 0.000 0.022) 1.360 10.873 ( -27.957 0.000 6.452) 28.692 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 12.847 0.000 17.982) 22.100 1.461 ( 17.720 0.000 13.091) 22.032 2.429 ( 25.682 0.000 6.405) 26.468 2.949 ( 4.130 0.000 -8.253) 9.229 3.260 ( 11.855 0.000 -6.970) 13.752 3.894 ( -1.408 0.000 -0.703) 1.574 4.026 ( 0.860 0.000 -2.111) 2.279 4.349 ( 9.335 0.000 -9.862) 13.579 4.648 ( -7.031 0.000 -3.104) 7.686 4.751 ( -5.115 0.000 1.705) 5.391 5.623 ( 0.266 0.000 0.077) 0.277 5.694 ( -9.228 0.000 11.884) 15.047 6.992 ( 6.751 0.000 -0.072) 6.751 7.223 ( 3.631 0.000 0.611) 3.682 8.270 ( 22.950 0.000 -11.382) 25.617 8.692 ( -5.703 0.000 -0.091) 5.703 8.752 ( -3.033 0.000 0.081) 3.034 10.224 ( -32.903 0.000 9.309) 34.194 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 18.875 0.000 7.631) 20.359 1.841 ( 19.048 0.000 8.669) 20.928 2.867 ( 14.537 0.000 -14.426) 20.480 3.033 ( 3.664 0.000 -4.903) 6.121 3.481 ( 10.527 0.000 1.138) 10.588 3.867 ( -0.949 0.000 -2.553) 2.723 4.025 ( 0.378 0.000 0.626) 0.732 4.484 ( -4.848 0.000 -4.261) 6.454 4.624 ( -7.258 0.000 1.882) 7.498 4.674 ( 17.349 0.000 -2.801) 17.574 5.557 ( -4.839 0.000 10.023) 11.130 5.638 ( 0.929 0.000 2.042) 2.243 7.159 ( 9.532 0.000 -0.044) 9.532 7.313 ( 5.196 0.000 0.578) 5.229 8.537 ( 1.427 0.000 -1.912) 2.386 8.549 ( -8.220 0.000 -0.089) 8.220 8.702 ( 0.681 0.000 -4.378) 4.431 9.603 ( -27.041 0.000 4.433) 27.402 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.030 ( 21.026 0.000 0.012) 21.026 2.221 ( 17.970 0.000 5.267) 18.726 3.011 ( 1.474 0.000 -21.531) 21.582 3.076 ( -0.027 0.000 -1.569) 1.570 3.624 ( 2.276 0.000 -4.306) 4.871 3.870 ( 1.677 0.000 -3.815) 4.167 4.014 ( -5.127 0.000 0.462) 5.148 4.460 ( -8.756 0.000 1.713) 8.923 4.505 ( 11.149 0.000 5.028) 12.230 5.051 ( 17.610 0.000 0.258) 17.612 5.467 ( -4.362 0.000 9.901) 10.819 5.660 ( 1.016 0.000 2.975) 3.144 7.375 ( 11.538 0.000 -0.032) 11.538 7.435 ( 6.909 0.000 0.142) 6.911 8.360 ( -10.325 0.000 -0.082) 10.325 8.392 ( -12.172 0.000 3.343) 12.623 8.747 ( 1.310 0.000 -5.149) 5.313 9.151 ( -17.034 0.000 -1.694) 17.118 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.42 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( 19.323 0.000 -5.230) 20.018 2.562 ( 15.329 0.000 2.785) 15.580 2.973 ( -5.152 0.000 -17.050) 17.811 3.015 ( -5.993 0.000 0.272) 6.000 3.630 ( 0.007 0.000 -9.144) 9.144 3.832 ( -10.059 0.000 -6.013) 11.719 3.945 ( 5.677 0.000 -3.021) 6.431 4.274 ( -9.263 0.000 0.848) 9.302 4.839 ( 17.549 0.000 13.010) 21.846 5.303 ( -0.160 0.000 10.503) 10.504 5.417 ( 5.912 0.000 1.146) 6.022 5.663 ( -1.318 0.000 3.084) 3.354 7.599 ( 9.332 0.000 -0.184) 9.334 7.623 ( 12.592 0.000 -0.037) 12.592 8.105 ( -14.850 0.000 2.142) 15.004 8.133 ( -11.863 0.000 -0.070) 11.863 8.755 ( 0.213 0.000 -3.541) 3.547 8.898 ( -8.435 0.000 -4.026) 9.347 ======================= Grid point 344 (63/112) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.787 ( -13.277 0.000 -10.575) 16.974 2.787 ( 13.277 0.000 -10.575) 16.974 2.836 ( -11.358 0.000 1.246) 11.426 2.836 ( 11.358 0.000 1.246) 11.426 3.672 ( -4.885 0.000 -9.150) 10.372 3.672 ( 4.885 0.000 -9.150) 10.372 4.092 ( -8.384 0.000 -0.907) 8.433 4.092 ( 8.384 0.000 -0.907) 8.433 5.143 ( -11.850 0.000 13.417) 17.901 5.143 ( 11.850 0.000 13.417) 17.901 5.586 ( -6.545 0.000 1.214) 6.657 5.586 ( 6.545 0.000 1.214) 6.657 7.821 ( -12.563 0.000 0.379) 12.568 7.821 ( 12.563 0.000 0.379) 12.568 7.882 ( -12.669 0.000 -0.053) 12.669 7.882 ( 12.669 0.000 -0.053) 12.669 8.784 ( -3.135 0.000 -3.653) 4.814 8.784 ( 3.135 0.000 -3.653) 4.814 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 6.043 6.043 22.229) 23.816 1.284 ( 11.592 11.592 16.740) 23.431 2.111 ( 15.181 15.181 17.133) 27.467 2.983 ( 5.946 5.946 -11.520) 14.262 3.051 ( 8.162 8.162 -6.091) 13.052 3.958 ( 1.583 1.583 2.617) 3.444 3.969 ( 1.599 1.599 -2.643) 3.478 4.265 ( -0.129 -0.129 -18.810) 18.811 4.689 ( -6.713 -6.713 0.888) 9.534 4.853 ( -0.076 -0.076 0.232) 0.256 5.622 ( 0.178 0.178 -0.966) 0.998 5.866 ( -10.445 -10.445 12.910) 19.619 6.802 ( -2.248 -2.248 -0.086) 3.181 7.197 ( 2.074 2.074 0.502) 2.976 7.990 ( 26.529 26.529 -11.760) 39.318 8.675 ( -6.573 -6.573 -0.121) 9.296 8.854 ( 1.980 1.980 0.135) 2.804 10.620 ( -22.417 -22.417 8.688) 32.872 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.17 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 13.169 6.211 15.255) 21.088 1.580 ( 16.704 10.562 12.912) 23.608 2.503 ( 20.717 7.130 0.528) 21.915 3.076 ( 4.906 10.584 -8.476) 14.420 3.289 ( 11.927 3.597 -3.170) 12.854 3.939 ( -1.728 4.401 -0.315) 4.739 4.032 ( 1.522 0.586 -1.747) 2.390 4.326 ( 7.854 -2.595 -5.993) 10.214 4.557 ( -5.441 -5.603 -3.069) 8.392 4.816 ( -3.539 3.574 -0.717) 5.081 5.616 ( -1.654 -1.534 0.205) 2.265 5.678 ( -6.328 -0.973 10.265) 12.098 6.837 ( 4.854 -10.556 -0.057) 11.618 7.252 ( 3.420 1.782 0.696) 3.919 8.460 ( 16.999 14.493 -8.877) 24.038 8.521 ( -8.172 -10.501 -0.312) 13.310 8.868 ( -0.564 5.445 -0.184) 5.478 10.083 ( -27.798 -12.758 8.056) 31.629 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.25 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 18.516 5.876 6.395) 20.451 1.939 ( 18.118 9.011 8.858) 22.089 2.847 ( 11.353 -0.546 -15.578) 19.283 3.180 ( 4.488 11.498 -6.585) 13.990 3.511 ( 9.447 3.519 3.008) 10.520 3.895 ( -2.042 2.948 -1.328) 3.824 4.043 ( 0.887 1.695 1.123) 2.219 4.402 ( -2.842 -5.693 -1.169) 6.470 4.660 ( 16.843 -1.370 -1.708) 16.985 4.711 ( -6.540 5.922 -1.141) 8.896 5.528 ( -4.666 -2.889 9.484) 10.958 5.638 ( -0.125 0.012 0.594) 0.607 6.975 ( 8.329 -14.073 -0.039) 16.353 7.339 ( 5.073 1.023 0.452) 5.194 8.325 ( -10.405 -14.280 0.023) 17.669 8.639 ( -1.677 5.207 1.060) 5.572 8.866 ( 1.952 10.600 -4.968) 11.868 9.563 ( -21.864 -3.190 2.400) 22.225 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.33 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( 20.188 4.530 -0.135) 20.690 2.302 ( 17.220 7.508 5.281) 19.514 2.974 ( 2.157 -1.674 -18.732) 18.930 3.225 ( -0.749 11.849 -3.335) 12.332 3.609 ( 0.589 -1.133 -2.973) 3.235 3.880 ( -0.130 0.862 -3.353) 3.464 4.031 ( -3.909 1.605 0.172) 4.229 4.438 ( 3.553 -0.084 4.524) 5.753 4.591 ( 0.387 6.271 1.601) 6.484 5.026 ( 17.084 -2.670 1.403) 17.348 5.443 ( -3.981 -2.385 9.474) 10.550 5.639 ( 0.014 -1.950 1.128) 2.253 7.165 ( 10.111 -15.964 0.051) 18.897 7.460 ( 6.946 0.077 -0.231) 6.950 8.100 ( -11.620 -16.917 0.112) 20.524 8.450 ( -14.252 -0.695 4.185) 14.870 8.914 ( 1.551 12.735 -5.023) 13.777 9.221 ( -11.992 6.398 -2.380) 13.799 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.42 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.473 ( 18.075 2.510 -4.661) 18.834 2.632 ( 15.018 6.296 2.222) 16.435 2.955 ( -4.007 -0.231 -14.272) 14.826 3.135 ( -7.853 9.797 -0.644) 12.572 3.616 ( 1.125 -1.312 -6.766) 6.983 3.805 ( -7.370 -1.436 -4.051) 8.531 4.006 ( 3.673 4.676 -4.230) 7.298 4.318 ( -9.220 4.195 -0.367) 10.136 4.852 ( 16.357 1.306 11.946) 20.297 5.273 ( 1.492 -2.957 9.572) 10.128 5.396 ( 4.348 -1.995 2.030) 5.196 5.625 ( -1.803 -3.481 1.835) 4.329 7.381 ( 11.067 -17.229 0.149) 20.478 7.625 ( 9.312 -1.184 -0.729) 9.415 7.858 ( -12.008 -18.158 0.168) 21.770 8.134 ( -15.497 -2.479 1.765) 15.793 8.931 ( 0.622 13.726 -3.592) 14.202 9.044 ( -6.052 11.909 -3.274) 13.754 ======================= Grid point 357 (69/112) ======================= q-point: (-0.50 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.779 ( -10.615 0.082 -8.578) 13.648 2.779 ( 10.615 0.082 -8.578) 13.648 2.929 ( -11.170 7.825 0.032) 13.638 2.929 ( 11.170 7.825 0.032) 13.638 3.671 ( -4.693 -0.012 -6.619) 8.114 3.671 ( 4.693 -0.012 -6.619) 8.114 4.135 ( -8.225 4.125 -2.209) 9.463 4.135 ( 8.225 4.125 -2.209) 9.463 5.137 ( -11.001 -0.638 12.546) 16.698 5.137 ( 11.001 -0.638 12.546) 16.698 5.547 ( -6.201 -3.682 0.886) 7.266 5.547 ( 6.201 -3.682 0.886) 7.266 7.614 ( -11.709 -18.006 0.185) 21.479 7.614 ( 11.709 -18.006 0.185) 21.479 7.847 ( -12.462 -2.332 -0.225) 12.680 7.847 ( 12.462 -2.332 -0.225) 12.680 8.959 ( -2.517 13.857 -3.173) 14.437 8.959 ( 2.517 13.857 -3.173) 14.437 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 12.892 12.892 9.551) 20.582 1.849 ( 15.175 15.175 11.687) 24.436 2.687 ( 9.618 9.618 -10.884) 17.420 3.265 ( 6.794 6.794 -11.420) 14.924 3.450 ( 11.550 11.550 5.095) 17.111 4.042 ( 2.340 2.340 -4.101) 5.270 4.070 ( 4.272 4.272 5.567) 8.215 4.244 ( -3.350 -3.350 2.129) 5.194 4.484 ( -0.473 -0.473 -6.055) 6.091 4.863 ( 0.646 0.646 -2.424) 2.590 5.542 ( -5.040 -5.040 6.530) 9.667 5.664 ( -0.891 -0.891 1.048) 1.639 6.684 ( -3.388 -3.388 0.099) 4.793 7.292 ( 2.351 2.351 0.868) 3.436 8.281 ( -12.632 -12.632 -0.147) 17.865 8.707 ( 5.938 5.938 -0.401) 8.407 8.965 ( 5.241 5.241 -3.827) 8.342 9.774 ( -15.605 -15.605 3.638) 22.366 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.25 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 16.877 11.256 3.950) 20.667 2.175 ( 16.363 13.420 9.089) 23.032 2.854 ( 6.392 1.029 -17.942) 19.075 3.381 ( 4.949 6.376 -9.286) 12.303 3.659 ( 6.371 10.539 3.929) 12.927 3.998 ( -7.108 6.475 3.379) 10.191 4.088 ( 1.551 2.939 2.036) 3.897 4.301 ( 5.487 -2.887 1.746) 6.442 4.610 ( 13.543 -3.206 0.534) 13.928 4.831 ( -3.814 5.371 -3.356) 7.393 5.441 ( -4.356 -5.492 8.825) 11.270 5.634 ( -1.981 -0.711 -3.083) 3.733 6.695 ( 3.828 -11.728 0.070) 12.337 7.354 ( 3.793 0.788 0.676) 3.933 8.011 ( -13.746 -16.269 -0.110) 21.299 8.646 ( -10.367 -5.213 6.021) 13.073 9.093 ( 5.901 10.890 -5.850) 13.698 9.512 ( -9.417 -1.205 -1.481) 9.609 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.210 ( 17.631 8.398 -0.317) 19.532 2.500 ( 15.293 11.331 5.247) 19.743 2.948 ( 2.924 -0.941 -17.147) 17.420 3.470 ( 3.359 7.659 -4.824) 9.654 3.629 ( -7.676 6.418 1.643) 10.140 3.894 ( -3.784 -0.009 -0.554) 3.824 4.086 ( -0.703 4.505 -1.285) 4.737 4.476 ( 8.721 3.850 5.840) 11.180 4.734 ( -2.540 7.401 -0.793) 7.864 4.934 ( 15.697 -6.329 3.673) 17.319 5.370 ( -2.781 -4.765 8.410) 10.058 5.590 ( -2.280 -2.721 -3.156) 4.750 6.815 ( 7.470 -16.814 -0.041) 18.399 7.450 ( 5.670 -0.787 0.069) 5.725 7.727 ( -13.952 -19.100 -0.059) 23.654 8.364 ( -15.766 -7.188 4.295) 17.851 9.180 ( 2.820 12.437 -4.209) 13.430 9.376 ( -4.702 7.960 -2.956) 9.707 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.42 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.549 ( 15.046 4.897 -3.626) 16.233 2.782 ( 11.111 7.273 -0.862) 13.308 2.976 ( 0.709 2.692 -9.674) 10.066 3.373 ( -11.670 12.189 1.631) 16.953 3.588 ( 3.610 -0.837 -2.604) 4.529 3.789 ( -6.143 -0.381 -1.273) 6.285 4.119 ( 4.277 6.515 -4.728) 9.116 4.436 ( -8.632 7.080 -1.900) 11.324 4.890 ( 12.863 2.309 9.165) 15.962 5.178 ( 5.208 -6.442 7.308) 11.046 5.338 ( 1.664 -3.657 3.976) 5.652 5.536 ( -3.221 -4.845 -1.395) 5.983 6.989 ( 9.472 -19.766 -0.055) 21.918 7.450 ( -13.061 -20.801 -0.033) 24.561 7.589 ( 8.071 -2.228 -0.402) 8.382 8.049 ( -14.551 -5.571 1.570) 15.660 9.220 ( 1.443 13.582 -3.211) 14.031 9.300 ( -2.987 12.113 -2.828) 12.792 ======================= Grid point 370 (74/112) ======================= q-point: (-0.50 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.796 ( -8.294 1.584 -7.340) 11.188 2.796 ( 8.294 1.584 -7.340) 11.188 3.122 ( -12.160 10.280 0.846) 15.946 3.122 ( 12.160 10.280 0.846) 15.946 3.674 ( -4.815 0.251 -1.840) 5.161 3.674 ( 4.815 0.251 -1.840) 5.161 4.252 ( -8.419 7.170 -3.874) 11.717 4.252 ( 8.419 7.170 -3.874) 11.717 5.115 ( -8.285 -1.629 10.076) 13.147 5.115 ( 8.285 -1.629 10.076) 13.147 5.447 ( -5.731 -5.746 0.131) 8.116 5.447 ( 5.731 -5.746 0.131) 8.116 7.200 ( -11.332 -21.109 -0.037) 23.958 7.200 ( 11.332 -21.109 -0.037) 23.958 7.785 ( -11.265 -3.698 -0.042) 11.856 7.785 ( 11.265 -3.698 -0.042) 11.856 9.251 ( -1.840 13.723 -2.807) 14.128 9.251 ( 1.840 13.723 -2.807) 14.128 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.116 ( 13.988 13.988 1.504) 19.839 2.464 ( 14.474 14.474 8.522) 22.173 2.884 ( 1.957 1.957 -18.004) 18.215 3.464 ( 2.768 2.768 -6.759) 7.810 3.838 ( 5.540 5.540 -3.220) 8.471 3.981 ( -6.437 -6.437 6.471) 11.169 4.274 ( 7.029 7.029 4.740) 11.013 4.322 ( 7.758 7.758 4.747) 11.955 4.584 ( 3.649 3.649 2.786) 5.864 4.908 ( 1.552 1.552 -4.978) 5.440 5.323 ( -5.400 -5.400 9.082) 11.866 5.599 ( -2.720 -2.720 -6.362) 7.434 6.534 ( -3.930 -3.930 0.214) 5.561 7.380 ( 1.948 1.948 0.775) 2.862 7.673 ( -16.721 -16.721 -0.109) 23.648 8.455 ( -12.373 -12.373 5.363) 18.301 9.283 ( 7.521 7.521 -4.328) 11.483 9.511 ( 0.628 0.628 -3.087) 3.212 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.33 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( 13.964 10.313 -0.643) 17.372 2.744 ( 12.256 12.259 4.753) 17.975 2.938 ( 3.634 0.048 -13.758) 14.230 3.514 ( 2.286 0.230 -2.800) 3.622 3.805 ( -9.065 2.730 5.337) 10.868 3.887 ( -2.205 2.712 -2.969) 4.586 4.245 ( -2.035 10.752 0.263) 10.946 4.577 ( 10.099 4.542 6.075) 12.630 4.788 ( 13.397 -5.327 4.698) 15.163 4.884 ( -2.629 6.341 -3.493) 7.702 5.251 ( -1.476 -6.741 7.824) 10.432 5.529 ( -4.006 -3.389 -6.510) 8.361 6.524 ( 2.455 -11.145 0.088) 11.413 7.338 ( -15.850 -18.718 -0.075) 24.528 7.439 ( 3.885 -0.101 0.497) 3.918 8.183 ( -13.625 -9.995 3.073) 17.175 9.400 ( 4.202 8.987 -3.243) 10.438 9.521 ( 0.170 6.015 -3.040) 6.742 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.42 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.667 ( 11.300 6.498 -2.694) 13.311 2.895 ( 1.671 4.018 -7.857) 8.982 3.077 ( 10.459 6.784 0.480) 12.476 3.527 ( -4.985 1.520 2.149) 5.637 3.633 ( -3.424 4.610 2.550) 6.283 3.788 ( -6.190 1.106 -0.107) 6.289 4.275 ( 4.865 8.734 -3.966) 10.755 4.594 ( -7.143 8.135 -1.369) 10.912 4.941 ( 7.654 2.351 5.364) 9.638 5.029 ( 8.376 -6.931 4.603) 11.806 5.248 ( 1.288 -5.181 4.486) 6.973 5.439 ( -4.840 -4.642 -3.970) 7.793 6.618 ( 6.598 -15.959 -0.041) 17.269 7.035 ( -13.653 -19.453 -0.072) 23.767 7.543 ( 6.398 -2.081 0.170) 6.730 7.919 ( -11.992 -6.873 1.243) 13.877 9.463 ( 2.193 10.086 -2.795) 10.694 9.516 ( -0.641 8.934 -2.749) 9.369 ======================= Grid point 383 (78/112) ======================= q-point: (-0.50 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.847 ( -5.954 3.428 -5.797) 8.989 2.847 ( 5.954 3.428 -5.797) 8.989 3.314 ( -12.144 7.983 2.202) 14.699 3.314 ( 12.144 7.983 2.202) 14.699 3.677 ( -4.458 -0.200 1.374) 4.669 3.677 ( 4.458 -0.200 1.374) 4.669 4.419 ( -8.639 8.941 -3.653) 12.959 4.419 ( 8.639 8.941 -3.653) 12.959 5.071 ( -3.591 -2.523 6.367) 7.733 5.071 ( 3.591 -2.523 6.367) 7.733 5.329 ( -5.767 -5.534 -0.436) 8.005 5.329 ( 5.767 -5.534 -0.436) 8.005 6.790 ( -10.283 -18.613 -0.077) 21.265 6.790 ( 10.283 -18.613 -0.077) 21.265 7.702 ( -9.250 -4.225 0.302) 10.174 7.702 ( 9.250 -4.225 0.302) 10.174 9.497 ( -1.254 10.204 -2.660) 10.619 9.497 ( 1.254 10.204 -2.660) 10.619 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.617 ( 10.264 10.264 -1.230) 14.567 2.947 ( 1.719 1.719 -12.141) 12.382 2.995 ( 11.268 11.268 5.517) 16.864 3.520 ( 0.461 0.461 -0.003) 0.652 3.742 ( -5.008 -5.008 7.326) 10.190 3.952 ( -0.727 -0.727 -3.791) 3.928 4.403 ( 1.550 1.550 2.274) 3.159 4.642 ( 7.234 7.234 2.206) 10.466 4.824 ( 6.326 6.326 4.586) 10.054 4.981 ( 1.932 1.932 -6.149) 6.729 5.122 ( -4.111 -4.111 8.710) 10.473 5.447 ( -4.610 -4.610 -6.507) 9.211 6.371 ( -3.946 -3.946 0.101) 5.581 6.975 ( -16.632 -16.632 -0.078) 23.522 7.454 ( 1.675 1.675 0.693) 2.469 7.974 ( -10.194 -10.194 1.870) 14.537 9.546 ( 5.497 5.497 -2.737) 8.241 9.617 ( 3.383 3.383 -2.884) 5.587 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.42 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.809 ( 8.188 7.351 -2.086) 11.200 2.970 ( 0.336 3.736 -8.251) 9.064 3.222 ( 10.791 7.032 3.470) 13.339 3.533 ( 0.385 -0.209 2.854) 2.887 3.640 ( -4.391 -2.740 6.584) 8.375 3.825 ( -9.813 -0.170 -0.772) 9.845 4.455 ( 5.456 8.310 -1.947) 10.130 4.749 ( -3.034 6.661 0.928) 7.379 4.924 ( 5.494 -0.518 0.508) 5.542 5.009 ( 3.532 2.432 2.781) 5.111 5.132 ( 3.051 -5.912 2.312) 7.043 5.342 ( -5.637 -5.004 -3.987) 8.527 6.355 ( 2.236 -9.645 -0.021) 9.901 6.672 ( -12.912 -15.934 -0.092) 20.509 7.511 ( 4.054 -0.866 0.675) 4.200 7.778 ( -8.840 -6.748 1.078) 11.173 9.630 ( 2.801 6.338 -2.602) 7.402 9.662 ( 1.124 5.419 -2.705) 6.160 ======================= Grid point 396 (81/112) ======================= q-point: (-0.50 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.936 ( -4.020 5.302 -4.417) 7.987 2.936 ( 4.020 5.302 -4.417) 7.987 3.435 ( -9.542 3.944 3.830) 11.013 3.435 ( 9.542 3.944 3.830) 11.013 3.653 ( -5.586 -2.386 2.151) 6.444 3.653 ( 5.586 -2.386 2.151) 6.444 4.604 ( -8.366 8.891 -1.710) 12.328 4.604 ( 8.366 8.891 -1.710) 12.328 5.028 ( -2.635 -1.274 2.577) 3.900 5.028 ( 2.635 -1.274 2.577) 3.900 5.223 ( -5.713 -4.961 -0.928) 7.623 5.223 ( 5.713 -4.961 -0.928) 7.623 6.459 ( -7.854 -13.650 -0.093) 15.748 6.459 ( 7.854 -13.650 -0.093) 15.748 7.620 ( -6.607 -3.646 0.719) 7.581 7.620 ( 6.607 -3.646 0.719) 7.581 9.665 ( -0.771 6.380 -2.613) 6.937 9.665 ( 0.771 6.380 -2.613) 6.937 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.42 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.955 ( 6.515 6.515 -1.943) 9.416 3.044 ( 2.916 2.916 -6.313) 7.541 3.357 ( 6.250 6.250 2.381) 9.154 3.527 ( 0.068 0.068 4.557) 4.558 3.574 ( -3.189 -3.189 7.103) 8.413 3.735 ( -7.846 -7.846 -0.143) 11.096 4.614 ( 7.747 7.747 -0.764) 10.982 4.870 ( 3.677 3.677 0.959) 5.288 4.932 ( -0.789 -0.789 3.593) 3.763 5.046 ( 0.030 0.030 2.742) 2.742 5.058 ( 1.693 1.693 -5.574) 6.066 5.234 ( -5.555 -5.555 -2.660) 8.294 6.229 ( -2.768 -2.768 -0.063) 3.915 6.397 ( -10.738 -10.738 -0.111) 15.186 7.513 ( 1.149 1.149 0.962) 1.889 7.652 ( -5.485 -5.485 1.050) 7.828 9.725 ( 3.118 3.118 -2.580) 5.108 9.740 ( 2.340 2.340 -2.654) 4.242 ======================= Grid point 409 (83/112) ======================= q-point: (-0.50 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.053 ( -2.517 5.636 -3.536) 7.113 3.053 ( 2.517 5.636 -3.536) 7.113 3.484 ( -5.679 1.066 3.810) 6.921 3.484 ( 5.679 1.066 3.810) 6.921 3.580 ( -5.206 -4.243 3.016) 7.362 3.580 ( 5.206 -4.243 3.016) 7.362 4.775 ( -7.760 7.875 0.549) 11.069 4.775 ( 7.760 7.875 0.549) 11.069 5.012 ( -4.096 -1.358 1.245) 4.491 5.012 ( 4.096 -1.358 1.245) 4.491 5.129 ( -4.373 -3.694 -2.869) 6.403 5.129 ( 4.373 -3.694 -2.869) 6.403 6.244 ( -4.219 -7.282 -0.106) 8.416 6.244 ( 4.219 -7.282 -0.106) 8.416 7.560 ( -3.454 -2.100 1.050) 4.177 7.560 ( 3.454 -2.100 1.050) 4.177 9.760 ( -0.365 2.995 -2.612) 3.991 9.760 ( 0.365 2.995 -2.612) 3.991 ======================= Grid point 428 (84/112) ======================= q-point: (-0.50 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.124 ( 0.000 0.000 -3.331) 3.331 3.124 ( 0.000 0.000 -3.331) 3.331 3.486 ( 0.000 0.000 0.060) 0.060 3.486 ( 0.000 0.000 0.060) 0.060 3.529 ( 0.000 0.000 7.000) 7.000 3.529 ( 0.000 0.000 7.001) 7.001 4.908 ( -0.000 -0.000 3.076) 3.076 4.908 ( 0.000 0.000 3.076) 3.076 4.942 ( 0.000 0.000 0.199) 0.199 4.942 ( 0.000 0.000 0.199) 0.199 5.098 ( 0.000 0.000 -4.599) 4.599 5.098 ( 0.000 0.000 -4.599) 4.599 6.168 ( 0.000 0.000 -0.111) 0.111 6.168 ( 0.000 0.000 -0.111) 0.111 7.538 ( 0.000 0.000 1.173) 1.173 7.538 ( 0.000 0.000 1.173) 1.173 9.790 ( 0.000 0.000 -2.618) 2.618 9.790 ( 0.000 0.000 -2.618) 2.618 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 0.000 0.000 9.947) 9.947 1.360 ( -0.000 -0.000 9.947) 9.947 2.478 ( 0.000 0.000 25.376) 25.376 2.645 ( 0.000 0.000 -6.753) 6.753 2.645 ( -0.000 0.000 -6.753) 6.753 3.742 ( 0.000 0.000 -21.176) 21.176 3.943 ( 0.000 0.000 0.429) 0.429 3.943 ( 0.000 0.000 0.429) 0.429 4.878 ( -0.000 0.000 0.580) 0.580 4.878 ( 0.000 0.000 0.580) 0.580 5.608 ( 0.000 0.000 -0.189) 0.189 6.663 ( 0.000 0.000 2.761) 2.761 6.850 ( 0.000 0.000 -0.048) 0.048 6.850 ( 0.000 0.000 -0.048) 0.048 7.151 ( -0.000 0.000 0.058) 0.058 8.808 ( 0.000 0.000 -0.041) 0.041 8.808 ( -0.000 0.000 -0.041) 0.041 11.200 ( 0.000 0.000 0.123) 0.123 ======================= Grid point 508 (86/112) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 8.555 0.000 8.963) 12.390 1.522 ( 13.090 0.000 14.421) 19.476 2.245 ( -8.946 0.000 0.638) 8.968 2.686 ( 3.935 0.000 -6.275) 7.407 3.001 ( 21.119 0.000 11.038) 23.830 3.779 ( 3.833 0.000 -19.700) 20.070 3.927 ( -1.520 0.000 0.258) 1.541 3.993 ( 5.212 0.000 -0.004) 5.212 4.803 ( -7.072 0.000 0.479) 7.088 4.853 ( -2.490 0.000 0.617) 2.566 5.610 ( 0.256 0.000 -0.229) 0.343 6.164 ( -21.528 0.000 3.694) 21.843 6.886 ( 3.497 0.000 -0.043) 3.497 7.170 ( 2.282 0.000 0.127) 2.286 7.506 ( 35.019 0.000 -2.148) 35.085 8.778 ( -2.918 0.000 -0.041) 2.918 8.797 ( -1.196 0.000 0.009) 1.196 10.944 ( -23.537 0.000 1.371) 23.577 ======================= Grid point 509 (87/112) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 13.809 0.000 6.798) 15.392 1.745 ( 7.162 0.000 24.452) 25.480 2.236 ( 7.849 0.000 -20.623) 22.066 2.797 ( 6.680 0.000 -4.943) 8.310 3.385 ( 15.278 0.000 12.851) 19.964 3.884 ( -2.623 0.000 -0.228) 2.633 3.894 ( 7.117 0.000 -10.655) 12.814 4.191 ( 15.025 0.000 -3.044) 15.331 4.616 ( -10.461 0.000 -0.556) 10.476 4.777 ( -4.952 0.000 0.696) 5.001 5.623 ( 1.061 0.000 -0.001) 1.061 5.854 ( -9.946 0.000 3.773) 10.638 6.991 ( 6.774 0.000 -0.032) 6.774 7.233 ( 3.794 0.000 0.281) 3.804 8.124 ( 24.458 0.000 -3.241) 24.671 8.690 ( -5.702 0.000 -0.041) 5.702 8.755 ( -3.071 0.000 0.114) 3.073 10.337 ( -33.656 0.000 2.384) 33.740 ======================= Grid point 510 (88/112) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 8.910 0.000 16.529) 18.777 1.990 ( 15.724 0.000 4.536) 16.365 2.438 ( 9.472 0.000 -21.270) 23.284 2.941 ( 6.862 0.000 -3.022) 7.498 3.576 ( 2.948 0.000 3.474) 4.556 3.830 ( -2.348 0.000 -0.943) 2.530 4.081 ( 8.453 0.000 3.363) 9.097 4.432 ( -2.942 0.000 -0.503) 2.985 4.574 ( 20.307 0.000 -5.159) 20.952 4.652 ( -7.245 0.000 0.738) 7.283 5.654 ( 1.772 0.000 1.184) 2.131 5.714 ( -4.529 0.000 3.199) 5.545 7.159 ( 9.549 0.000 -0.020) 9.549 7.322 ( 4.979 0.000 0.267) 4.986 8.489 ( 11.472 0.000 -1.668) 11.593 8.548 ( -8.217 0.000 -0.040) 8.217 8.665 ( -5.831 0.000 -0.342) 5.841 9.658 ( -31.384 0.000 1.156) 31.406 ======================= Grid point 511 (89/112) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( 13.775 0.000 7.751) 15.806 2.310 ( 15.419 0.000 2.657) 15.646 2.592 ( 5.687 0.000 -16.204) 17.173 3.045 ( 2.498 0.000 -1.037) 2.705 3.554 ( -3.464 0.000 -1.949) 3.975 3.812 ( 1.272 0.000 -1.564) 2.016 3.999 ( -11.953 0.000 -0.968) 11.992 4.485 ( -9.123 0.000 0.640) 9.145 4.684 ( 21.361 0.000 9.164) 23.244 4.974 ( 18.104 0.000 -6.028) 19.081 5.622 ( -3.870 0.000 4.525) 5.955 5.705 ( 1.531 0.000 0.828) 1.741 7.375 ( 11.540 0.000 -0.014) 11.540 7.438 ( 6.515 0.000 0.073) 6.516 8.358 ( -10.318 0.000 -0.037) 10.318 8.460 ( -12.339 0.000 2.577) 12.605 8.657 ( 3.430 0.000 -3.013) 4.565 9.117 ( -20.509 0.000 -1.110) 20.539 ======================= Grid point 512 (90/112) ======================= q-point: ( 0.42 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.414 ( 13.534 0.000 1.696) 13.640 2.609 ( 13.635 0.000 1.330) 13.700 2.669 ( 1.507 0.000 -10.627) 10.734 3.019 ( -5.026 0.000 0.076) 5.027 3.489 ( -1.692 0.000 -3.748) 4.112 3.735 ( -12.660 0.000 -2.714) 12.947 3.898 ( 7.044 0.000 -1.298) 7.163 4.286 ( -10.237 0.000 0.283) 10.241 5.105 ( 17.938 0.000 11.805) 21.474 5.305 ( 14.616 0.000 -6.664) 16.064 5.529 ( -5.490 0.000 5.410) 7.708 5.701 ( -2.780 0.000 0.422) 2.812 7.597 ( 9.362 0.000 -0.056) 9.363 7.622 ( 12.582 0.000 -0.017) 12.582 8.132 ( -11.851 0.000 -0.031) 11.851 8.147 ( -16.789 0.000 1.414) 16.849 8.694 ( 0.876 0.000 -1.873) 2.067 8.831 ( -8.596 0.000 -1.952) 8.815 ======================= Grid point 513 (91/112) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.626 ( -6.327 0.000 -4.272) 7.634 2.626 ( 6.327 0.000 -4.272) 7.634 2.857 ( -10.449 0.000 0.566) 10.464 2.857 ( 10.449 0.000 0.566) 10.464 3.530 ( -6.376 0.000 -3.843) 7.445 3.530 ( 6.376 0.000 -3.843) 7.445 4.077 ( -9.971 0.000 -0.416) 9.979 4.077 ( 9.971 0.000 -0.416) 9.979 5.380 ( -9.584 0.000 8.427) 12.762 5.380 ( 9.584 0.000 8.427) 12.762 5.568 ( -10.287 0.000 -2.691) 10.633 5.568 ( 10.287 0.000 -2.691) 10.633 7.830 ( -13.678 0.000 0.303) 13.681 7.830 ( 13.678 0.000 0.303) 13.681 7.881 ( -12.655 0.000 -0.024) 12.655 7.881 ( 12.655 0.000 -0.024) 12.655 8.724 ( -2.694 0.000 -1.750) 3.212 8.724 ( 2.694 0.000 -1.750) 3.212 ======================= Grid point 521 (92/112) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 9.459 9.459 8.542) 15.872 1.607 ( 7.860 7.860 18.600) 21.668 2.175 ( -2.570 -2.570 -8.581) 9.319 2.777 ( 5.996 5.996 -6.572) 10.729 3.159 ( 14.013 14.013 13.825) 24.163 3.819 ( 3.884 3.884 -17.444) 18.288 3.965 ( 1.818 1.818 -1.721) 3.094 3.995 ( 2.546 2.546 0.941) 3.721 4.715 ( -7.053 -7.053 0.937) 10.019 4.857 ( -0.901 -0.901 0.103) 1.278 5.606 ( -0.380 -0.380 -0.460) 0.708 6.036 ( -10.482 -10.482 3.903) 15.329 6.801 ( -2.206 -2.206 -0.039) 3.120 7.206 ( 2.286 2.286 0.223) 3.241 7.851 ( 25.495 25.495 -2.871) 36.170 8.673 ( -6.591 -6.591 -0.054) 9.321 8.857 ( 2.128 2.128 0.069) 3.010 10.720 ( -20.719 -20.719 1.999) 29.370 ======================= Grid point 522 (93/112) ======================= q-point: ( 0.17 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 7.284 3.557 20.453) 22.001 1.810 ( 12.518 8.931 9.434) 18.041 2.241 ( 8.508 1.476 -21.143) 22.838 2.905 ( 6.818 8.374 -5.760) 12.238 3.458 ( 12.763 7.021 12.323) 19.080 3.913 ( 2.610 3.068 -2.955) 4.996 3.957 ( 1.929 6.506 -5.357) 8.645 4.192 ( 15.537 -0.056 -3.281) 15.880 4.544 ( -9.223 -5.871 0.310) 10.937 4.807 ( -3.949 1.790 -0.190) 4.340 5.600 ( 0.026 -2.073 -0.557) 2.146 5.831 ( -8.485 -2.427 3.726) 9.579 6.836 ( 4.862 -10.465 -0.016) 11.539 7.263 ( 3.449 1.926 0.311) 3.962 8.340 ( 20.471 17.271 -2.793) 26.929 8.519 ( -8.581 -10.831 -0.051) 13.819 8.870 ( -1.054 5.165 0.130) 5.273 10.183 ( -29.828 -14.268 2.147) 33.134 ======================= Grid point 523 (94/112) ======================= q-point: ( 0.25 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( 9.916 3.312 15.105) 18.370 2.090 ( 14.433 9.009 4.115) 17.505 2.438 ( 9.390 0.408 -19.366) 21.526 3.052 ( 7.309 9.059 -4.020) 12.315 3.606 ( 1.452 3.225 2.845) 4.539 3.873 ( -3.057 4.633 -0.395) 5.565 4.119 ( 6.480 3.568 4.071) 8.443 4.391 ( -0.611 -3.100 0.371) 3.182 4.577 ( 19.999 0.132 -4.631) 20.528 4.701 ( -6.092 3.804 -0.093) 7.182 5.611 ( 0.856 -4.103 0.572) 4.230 5.698 ( -4.819 -1.716 2.949) 5.904 6.975 ( 8.354 -14.093 -0.015) 16.383 7.346 ( 4.677 1.084 0.213) 4.805 8.325 ( -10.343 -14.466 -0.011) 17.783 8.650 ( 9.181 12.633 0.087) 15.617 8.803 ( -5.377 6.265 -1.285) 8.355 9.591 ( -26.304 -5.711 0.510) 26.921 ======================= Grid point 524 (95/112) ======================= q-point: ( 0.33 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.162 ( 13.703 3.817 7.352) 16.012 2.381 ( 13.831 6.277 0.926) 15.217 2.604 ( 6.832 1.611 -13.448) 15.169 3.172 ( 3.238 10.999 -1.619) 11.579 3.560 ( -4.356 0.954 -1.421) 4.680 3.837 ( 0.258 2.698 -0.606) 2.778 4.012 ( -10.976 1.104 -1.309) 11.109 4.500 ( -5.941 1.621 1.001) 6.239 4.713 ( 17.514 2.720 7.908) 19.408 4.971 ( 17.575 -0.514 -5.237) 18.346 5.593 ( -3.414 -3.088 4.833) 6.675 5.653 ( 0.480 -4.609 -0.360) 4.648 7.166 ( 10.196 -16.139 0.010) 19.090 7.457 ( 6.373 0.106 -0.079) 6.375 8.101 ( -11.563 -17.155 0.021) 20.688 8.535 ( -16.169 0.019 3.152) 16.474 8.820 ( 3.592 13.073 -3.304) 13.955 9.179 ( -13.624 6.001 -1.238) 14.938 ======================= Grid point 525 (96/112) ======================= q-point: ( 0.42 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( 12.840 2.828 1.627) 13.248 2.626 ( 7.948 1.058 -5.218) 9.567 2.731 ( 7.353 6.502 -3.347) 10.370 3.135 ( -6.891 10.546 0.107) 12.598 3.503 ( -0.112 1.318 -3.189) 3.453 3.755 ( -10.957 1.814 -0.926) 11.144 3.928 ( 6.187 2.982 -2.522) 7.317 4.315 ( -10.273 2.855 -0.017) 10.662 5.098 ( 16.995 -0.686 10.841) 20.170 5.285 ( 13.465 -1.910 -5.837) 14.799 5.506 ( -5.202 -2.356 5.463) 7.903 5.643 ( -2.585 -5.470 -0.375) 6.062 7.384 ( 11.131 -17.509 0.059) 20.748 7.614 ( 9.253 -1.112 -0.291) 9.324 7.860 ( -11.991 -18.507 0.044) 22.052 8.168 ( -17.916 -2.565 1.131) 18.134 8.867 ( 1.597 13.885 -1.974) 14.115 8.993 ( -6.003 12.707 -1.393) 14.122 ======================= Grid point 526 (97/112) ======================= q-point: (-0.50 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.638 ( -5.355 1.234 -3.886) 6.730 2.638 ( 5.355 1.234 -3.886) 6.730 2.940 ( -11.121 7.692 0.439) 13.529 2.940 ( 11.121 7.692 0.439) 13.529 3.566 ( -6.465 3.350 -2.895) 7.836 3.566 ( 6.465 3.350 -2.895) 7.836 4.104 ( -10.081 2.648 -0.798) 10.453 4.104 ( 10.081 2.648 -0.798) 10.453 5.362 ( -9.189 -1.837 8.341) 12.545 5.362 ( 9.189 -1.837 8.341) 12.545 5.524 ( -9.131 -4.155 -3.050) 10.485 5.524 ( 9.131 -4.155 -3.050) 10.485 7.617 ( -11.736 -18.379 0.088) 21.807 7.617 ( 11.736 -18.379 0.088) 21.807 7.844 ( -13.568 -2.247 -0.025) 13.753 7.844 ( 13.568 -2.247 -0.025) 13.753 8.907 ( -2.748 14.325 -1.482) 14.661 8.907 ( 2.748 14.325 -1.482) 14.661 ======================= Grid point 535 (98/112) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 6.808 6.808 18.665) 21.001 2.056 ( 13.674 13.674 6.515) 20.406 2.315 ( 5.626 5.626 -21.113) 22.562 3.070 ( 7.559 7.559 -6.037) 12.277 3.622 ( 6.925 6.925 6.627) 11.825 4.025 ( 8.015 8.015 3.304) 11.807 4.151 ( 5.090 5.090 2.071) 7.490 4.200 ( 7.805 7.805 -7.023) 13.083 4.411 ( -6.210 -6.210 -0.289) 8.787 4.823 ( -0.588 -0.588 -1.152) 1.421 5.548 ( -2.736 -2.736 -1.282) 4.076 5.752 ( -5.176 -5.176 3.241) 8.006 6.686 ( -3.310 -3.310 0.043) 4.681 7.306 ( 2.393 2.393 0.381) 3.406 8.278 ( -12.630 -12.630 -0.066) 17.861 8.690 ( 14.989 14.989 -0.740) 21.210 8.926 ( -0.078 -0.078 -0.549) 0.560 9.819 ( -19.367 -19.367 0.960) 27.406 ======================= Grid point 536 (99/112) ======================= q-point: ( 0.25 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( 10.907 8.023 12.520) 18.442 2.323 ( 11.551 12.936 1.737) 17.429 2.466 ( 9.444 2.536 -15.072) 17.966 3.224 ( 7.804 6.818 -4.796) 11.419 3.696 ( 0.479 4.593 0.037) 4.618 4.052 ( -5.984 13.400 2.453) 14.879 4.180 ( -3.727 0.118 3.130) 4.869 4.369 ( 11.085 3.130 4.489) 12.363 4.564 ( 18.887 -1.637 -4.164) 19.410 4.778 ( -3.541 3.323 -1.380) 5.049 5.503 ( -1.528 -5.930 -0.790) 6.174 5.640 ( -5.266 -4.032 2.128) 6.966 6.697 ( 3.728 -11.566 0.033) 12.152 7.365 ( 3.455 0.973 0.304) 3.602 8.009 ( -13.705 -16.295 -0.051) 21.292 8.767 ( -10.978 -4.961 4.811) 12.972 8.977 ( 7.882 12.414 -4.602) 15.408 9.485 ( -11.746 -3.237 -0.819) 12.212 ======================= Grid point 537 (100/112) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( 12.759 7.460 6.730) 16.240 2.517 ( 8.108 5.838 -7.651) 12.584 2.688 ( 11.360 7.333 -3.291) 13.916 3.385 ( 7.530 6.905 -2.603) 10.542 3.633 ( -7.234 7.255 -0.667) 10.266 3.929 ( -4.775 5.669 3.909) 8.379 4.042 ( -6.793 2.875 -3.465) 8.150 4.562 ( -1.970 4.745 1.510) 5.355 4.784 ( 11.277 3.931 5.189) 13.021 4.938 ( 16.590 -3.245 -2.855) 17.144 5.480 ( -1.224 -7.423 1.964) 7.775 5.551 ( -3.226 -5.155 -0.185) 6.084 6.814 ( 7.410 -16.752 -0.026) 18.318 7.451 ( 5.169 -0.437 0.055) 5.188 7.726 ( -13.925 -19.141 -0.031) 23.670 8.440 ( -18.504 -8.290 2.391) 20.416 9.102 ( 4.238 13.424 -2.496) 14.297 9.332 ( -4.691 7.988 -1.156) 9.336 ======================= Grid point 538 (101/112) ======================= q-point: ( 0.42 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.527 ( 10.711 5.231 1.721) 12.043 2.656 ( 4.933 2.268 -7.653) 9.383 2.909 ( 10.522 10.070 0.256) 14.567 3.395 ( -11.766 13.277 0.442) 17.746 3.541 ( 4.645 2.522 -1.524) 5.501 3.800 ( -8.059 2.274 1.874) 8.581 4.022 ( 5.140 6.406 -3.886) 9.086 4.404 ( -10.202 5.931 -0.829) 11.829 5.079 ( 13.836 -1.125 8.078) 16.060 5.223 ( 11.162 -4.581 -2.799) 12.386 5.429 ( -3.771 -5.214 4.678) 7.955 5.502 ( -2.500 -7.283 -2.240) 8.020 6.988 ( 9.484 -19.803 -0.040) 21.957 7.449 ( -13.071 -20.868 -0.017) 24.624 7.583 ( 7.970 -1.812 -0.147) 8.175 8.076 ( -16.462 -5.960 0.842) 17.527 9.163 ( 2.187 13.997 -1.707) 14.270 9.257 ( -2.960 12.307 -1.107) 12.707 ======================= Grid point 539 (102/112) ======================= q-point: (-0.50 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.679 ( -3.378 2.772 -3.227) 5.432 2.679 ( 3.378 2.772 -3.227) 5.432 3.138 ( -12.253 10.798 0.442) 16.337 3.138 ( 12.253 10.798 0.442) 16.337 3.650 ( -6.201 4.308 -0.504) 7.567 3.650 ( 6.201 4.308 -0.504) 7.567 4.190 ( -10.192 5.962 -1.749) 11.936 4.190 ( 10.192 5.962 -1.749) 11.936 5.299 ( -7.199 -4.671 7.123) 11.152 5.299 ( 7.199 -4.671 7.123) 11.152 5.418 ( -5.726 -5.538 -3.041) 8.527 5.418 ( 5.726 -5.538 -3.041) 8.527 7.200 ( -11.348 -21.172 -0.028) 24.022 7.200 ( 11.348 -21.172 -0.028) 24.022 7.785 ( -12.046 -3.513 0.039) 12.548 7.785 ( 12.046 -3.513 0.039) 12.548 9.206 ( -2.185 13.922 -1.284) 14.151 9.206 ( 2.185 13.922 -1.284) 14.151 ======================= Grid point 549 (103/112) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( 10.582 10.582 9.303) 17.621 2.519 ( 4.847 4.847 -16.001) 17.408 2.615 ( 13.116 13.116 4.792) 19.158 3.343 ( 5.562 5.562 -3.873) 8.768 3.770 ( 2.640 2.640 -2.161) 4.313 4.095 ( -5.874 -5.874 3.529) 9.025 4.404 ( 7.091 7.091 2.546) 10.346 4.409 ( 5.853 5.853 5.581) 9.983 4.598 ( 8.872 8.872 -0.970) 12.584 4.820 ( 0.503 0.503 -2.807) 2.896 5.396 ( -4.058 -4.058 -1.209) 5.865 5.538 ( -5.562 -5.562 0.699) 7.896 6.537 ( -3.933 -3.933 0.089) 5.563 7.392 ( 1.873 1.873 0.339) 2.671 7.671 ( -16.702 -16.702 -0.049) 23.621 8.549 ( -14.477 -14.477 2.908) 20.679 9.201 ( 8.929 8.929 -2.672) 12.907 9.466 ( 0.525 0.525 -1.151) 1.370 ======================= Grid point 550 (104/112) ======================= q-point: ( 0.33 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( 10.638 8.578 5.236) 14.634 2.623 ( 5.455 5.275 -11.217) 13.543 2.879 ( 12.217 10.305 2.683) 16.206 3.463 ( 6.065 2.589 -1.641) 6.795 3.792 ( -1.551 6.713 -2.068) 7.194 3.957 ( -7.158 -2.304 4.726) 8.881 4.240 ( -7.790 14.447 -0.931) 16.440 4.685 ( 0.872 5.832 3.181) 6.700 4.808 ( 12.073 -5.598 -1.454) 13.387 4.871 ( 9.536 1.627 1.671) 9.817 5.342 ( -1.457 -5.389 0.169) 5.585 5.435 ( -4.144 -6.043 -0.988) 7.393 6.525 ( 2.320 -11.055 0.036) 11.296 7.337 ( -15.859 -18.736 -0.030) 24.547 7.447 ( 3.619 0.170 0.221) 3.629 8.235 ( -15.497 -11.184 1.515) 19.171 9.340 ( 4.934 9.657 -1.900) 11.010 9.479 ( 0.374 6.138 -1.033) 6.235 ======================= Grid point 551 (105/112) ======================= q-point: ( 0.42 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.645 ( 8.166 6.141 1.120) 10.279 2.726 ( 3.979 4.621 -6.630) 9.008 3.111 ( 10.912 9.201 1.221) 14.325 3.553 ( -1.196 2.476 0.438) 2.785 3.671 ( -5.615 8.969 0.650) 10.602 3.827 ( -5.818 0.010 2.984) 6.538 4.195 ( 3.904 10.314 -3.182) 11.478 4.555 ( -9.582 8.703 -1.445) 13.025 5.048 ( 9.600 -3.359 4.190) 10.999 5.089 ( 9.208 -6.555 0.744) 11.327 5.318 ( -1.183 -4.989 1.533) 5.352 5.369 ( -2.704 -5.949 -1.896) 6.804 6.618 ( 6.537 -15.918 -0.022) 17.208 7.034 ( -13.661 -19.467 -0.033) 23.782 7.546 ( 6.268 -1.647 0.092) 6.482 7.940 ( -13.129 -7.124 0.607) 14.950 9.414 ( 2.595 10.355 -1.484) 10.777 9.476 ( -0.645 8.984 -1.031) 9.066 ======================= Grid point 552 (106/112) ======================= q-point: (-0.50 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.753 ( -1.961 4.554 -2.592) 5.595 2.753 ( 1.961 4.554 -2.592) 5.595 3.346 ( -12.457 8.968 0.717) 15.366 3.346 ( 12.457 8.968 0.717) 15.366 3.716 ( -4.865 1.742 1.657) 5.426 3.716 ( 4.865 1.742 1.657) 5.426 4.348 ( -9.858 9.449 -2.307) 13.848 4.348 ( 9.858 9.449 -2.307) 13.848 5.177 ( -1.935 -6.520 3.155) 7.497 5.177 ( 1.935 -6.520 3.155) 7.497 5.316 ( -2.002 -4.665 -0.662) 5.119 5.316 ( 2.002 -4.665 -0.662) 5.119 6.789 ( -10.279 -18.621 -0.037) 21.270 6.789 ( 10.279 -18.621 -0.037) 21.270 7.707 ( -9.655 -3.931 0.162) 10.425 7.707 ( 9.655 -3.931 0.162) 10.425 9.454 ( -1.489 10.284 -1.199) 10.460 9.454 ( 1.489 10.284 -1.199) 10.460 ======================= Grid point 563 (107/112) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.620 ( 8.321 8.321 1.922) 11.924 2.737 ( 5.613 5.613 -7.522) 10.936 3.083 ( 9.502 9.502 2.432) 13.656 3.522 ( 3.389 3.389 0.172) 4.796 3.882 ( -3.301 -3.301 3.097) 5.603 3.886 ( 0.189 0.189 -0.296) 0.399 4.428 ( -1.552 -1.552 0.069) 2.196 4.695 ( 6.685 6.685 2.486) 9.776 4.863 ( 1.563 1.563 -4.404) 4.928 4.902 ( 4.694 4.694 2.379) 7.052 5.253 ( -3.623 -3.623 4.054) 6.534 5.331 ( -3.695 -3.695 -4.163) 6.681 6.373 ( -4.017 -4.017 0.038) 5.680 6.974 ( -16.637 -16.637 -0.033) 23.529 7.465 ( 1.717 1.717 0.300) 2.447 8.005 ( -11.039 -11.039 0.878) 15.636 9.496 ( 5.824 5.824 -1.568) 8.384 9.577 ( 3.471 3.471 -0.975) 5.004 ======================= Grid point 564 (108/112) ======================= q-point: ( 0.42 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.778 ( 6.654 7.041 -0.459) 9.698 2.836 ( 3.604 5.731 -4.133) 7.932 3.269 ( 9.283 6.237 1.025) 11.231 3.592 ( 2.575 1.712 1.991) 3.678 3.768 ( -7.825 -0.727 3.889) 8.768 3.812 ( -6.274 -0.969 0.109) 6.350 4.409 ( 3.896 9.729 -1.904) 10.651 4.742 ( -7.694 9.105 -0.865) 11.952 4.926 ( 9.375 -3.340 0.028) 9.952 5.040 ( 5.572 -1.917 0.739) 5.939 5.203 ( -1.253 -6.275 3.051) 7.089 5.272 ( -2.619 -3.694 -2.537) 5.190 6.355 ( 2.150 -9.659 -0.012) 9.895 6.670 ( -12.926 -15.949 -0.040) 20.530 7.522 ( 4.031 -0.559 0.298) 4.080 7.796 ( -9.299 -6.832 0.495) 11.550 9.584 ( 2.997 6.462 -1.355) 7.250 9.622 ( 1.078 5.419 -1.023) 5.619 ======================= Grid point 565 (109/112) ======================= q-point: (-0.50 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.864 ( -1.317 6.197 -2.041) 6.656 2.864 ( 1.317 6.197 -2.041) 6.656 3.483 ( -11.462 4.099 0.825) 12.201 3.483 ( 11.462 4.099 0.825) 12.201 3.716 ( -3.424 -1.537 2.638) 4.588 3.716 ( 3.424 -1.537 2.638) 4.588 4.557 ( -9.255 10.546 -1.829) 14.150 4.557 ( 9.255 10.546 -1.829) 14.150 5.067 ( -3.574 -3.695 0.918) 5.222 5.067 ( 3.574 -3.695 0.918) 5.222 5.216 ( -2.561 -5.273 0.095) 5.863 5.216 ( 2.561 -5.273 0.095) 5.863 6.457 ( -7.834 -13.661 -0.041) 15.748 6.457 ( 7.834 -13.661 -0.041) 15.748 7.632 ( -6.748 -3.346 0.325) 7.539 7.632 ( 6.748 -3.346 0.325) 7.539 9.623 ( -0.923 6.399 -1.168) 6.570 9.623 ( 0.923 6.399 -1.168) 6.570 ======================= Grid point 577 (110/112) ======================= q-point: ( 0.42 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.921 ( 6.176 6.176 -0.870) 8.777 2.945 ( 4.644 4.644 -2.843) 7.157 3.373 ( 4.681 4.681 0.019) 6.620 3.629 ( 1.871 1.871 3.461) 4.356 3.690 ( -7.091 -7.091 2.162) 10.259 3.745 ( -4.116 -4.116 1.773) 6.085 4.586 ( 8.368 8.368 -1.334) 11.909 4.887 ( 2.179 2.179 0.663) 3.153 4.960 ( 3.211 3.211 -3.135) 5.518 4.972 ( -0.325 -0.325 0.721) 0.856 5.105 ( -3.088 -3.088 2.007) 4.807 5.195 ( -4.220 -4.220 -1.010) 6.053 6.228 ( -2.810 -2.810 -0.030) 3.974 6.396 ( -10.748 -10.748 -0.048) 15.200 7.528 ( 1.284 1.284 0.418) 1.864 7.669 ( -5.490 -5.490 0.467) 7.778 9.681 ( 3.200 3.200 -1.261) 4.697 9.700 ( 2.284 2.284 -1.072) 3.403 ======================= Grid point 578 (111/112) ======================= q-point: (-0.50 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.995 ( -0.606 6.121 -1.643) 6.367 2.995 ( 0.606 6.121 -1.643) 6.367 3.504 ( -8.647 -1.776 -0.162) 8.829 3.504 ( 8.647 -1.776 -0.162) 8.829 3.680 ( -2.647 -1.272 3.789) 4.793 3.680 ( 2.647 -1.272 3.789) 4.793 4.763 ( -8.787 9.462 -0.967) 12.949 4.763 ( 8.787 9.462 -0.967) 12.949 5.028 ( -3.234 -0.648 0.181) 3.304 5.028 ( 3.234 -0.648 0.181) 3.304 5.098 ( -4.900 -6.292 -0.285) 7.980 5.098 ( 4.900 -6.292 -0.285) 7.980 6.242 ( -4.201 -7.290 -0.047) 8.414 6.242 ( 4.201 -7.290 -0.047) 8.414 7.577 ( -3.477 -1.918 0.460) 3.998 7.577 ( 3.477 -1.918 0.460) 3.998 9.718 ( -0.450 2.991 -1.163) 3.240 9.718 ( 0.450 2.991 -1.163) 3.240 ======================= Grid point 597 (112/112) ======================= q-point: (-0.50 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.83e-04 5.83e-04 6.10e-05 6.10e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.070 ( 0.000 0.000 -1.492) 1.492 3.070 ( 0.000 0.000 -1.492) 1.492 3.467 ( 0.000 0.000 -0.660) 0.660 3.467 ( 0.000 0.000 -0.660) 0.660 3.669 ( 0.000 0.000 4.247) 4.247 3.669 ( 0.000 0.000 4.247) 4.247 4.926 ( 0.000 0.000 -1.281) 1.281 4.926 ( 0.000 0.000 -1.281) 1.281 4.957 ( -0.000 -0.000 1.334) 1.334 4.957 ( 0.000 0.000 1.334) 1.334 5.036 ( 0.000 0.000 -1.155) 1.155 5.036 ( 0.000 0.000 -1.155) 1.155 6.167 ( 0.000 0.000 -0.050) 0.050 6.167 ( 0.000 0.000 -0.050) 0.050 7.557 ( 0.000 0.000 0.510) 0.510 7.557 ( 0.000 0.000 0.510) 0.510 9.748 ( 0.000 0.000 -1.164) 1.164 9.748 ( 0.000 0.000 -1.164) 1.164 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/18144 10.0 1191.818 1191.818 1543.815 -0.000 -0.000 0.000 3/18144 20.0 350.766 350.766 229.257 -0.000 -0.000 0.000 3/18144 30.0 111.068 111.068 62.939 -0.000 -0.000 0.000 3/18144 40.0 54.591 54.591 30.434 -0.000 -0.000 0.000 3/18144 50.0 34.406 34.406 19.221 -0.000 -0.000 0.000 3/18144 60.0 24.764 24.764 13.891 -0.000 -0.000 0.000 3/18144 70.0 19.301 19.301 10.845 -0.000 -0.000 0.000 3/18144 80.0 15.847 15.847 8.893 -0.000 -0.000 0.000 3/18144 90.0 13.486 13.486 7.543 0.000 -0.000 0.000 3/18144 100.0 11.777 11.777 6.556 0.000 -0.000 0.000 3/18144 110.0 10.481 10.481 5.804 0.000 -0.000 0.000 3/18144 120.0 9.463 9.463 5.212 0.000 0.000 0.000 3/18144 130.0 8.641 8.641 4.734 0.000 0.000 0.000 3/18144 140.0 7.960 7.960 4.340 0.000 0.000 0.000 3/18144 150.0 7.387 7.387 4.008 0.000 0.000 0.000 3/18144 160.0 6.895 6.895 3.726 0.000 0.000 0.000 3/18144 170.0 6.469 6.469 3.482 0.000 0.000 0.000 3/18144 180.0 6.095 6.095 3.269 0.000 0.000 0.000 3/18144 190.0 5.764 5.764 3.082 0.000 0.000 0.000 3/18144 200.0 5.468 5.468 2.916 0.000 0.000 0.000 3/18144 210.0 5.203 5.203 2.767 0.000 0.000 0.000 3/18144 220.0 4.962 4.962 2.633 0.000 0.000 0.000 3/18144 230.0 4.744 4.744 2.512 0.000 0.000 0.000 3/18144 240.0 4.544 4.544 2.402 0.000 0.000 0.000 3/18144 250.0 4.361 4.361 2.301 0.000 0.000 0.000 3/18144 260.0 4.193 4.193 2.209 0.000 0.000 0.000 3/18144 270.0 4.037 4.037 2.124 0.000 0.000 0.000 3/18144 280.0 3.892 3.892 2.045 0.000 0.000 0.000 3/18144 290.0 3.758 3.758 1.972 0.000 0.000 0.000 3/18144 300.0 3.633 3.633 1.905 0.000 0.000 0.000 3/18144 310.0 3.516 3.516 1.841 0.000 0.000 0.000 3/18144 320.0 3.406 3.406 1.782 0.000 0.000 0.000 3/18144 330.0 3.303 3.303 1.727 0.000 0.000 0.000 3/18144 340.0 3.206 3.206 1.675 0.000 0.000 0.000 3/18144 350.0 3.115 3.115 1.626 0.000 0.000 0.000 3/18144 360.0 3.028 3.028 1.580 0.000 0.000 0.000 3/18144 370.0 2.947 2.947 1.537 0.000 0.000 0.000 3/18144 380.0 2.870 2.870 1.496 0.000 0.000 0.000 3/18144 390.0 2.796 2.796 1.457 0.000 0.000 0.000 3/18144 400.0 2.727 2.727 1.420 0.000 0.000 0.000 3/18144 410.0 2.660 2.660 1.384 0.000 0.000 0.000 3/18144 420.0 2.597 2.597 1.351 0.000 0.000 0.000 3/18144 430.0 2.537 2.537 1.319 0.000 0.000 0.000 3/18144 440.0 2.480 2.480 1.289 0.000 0.000 0.000 3/18144 450.0 2.425 2.425 1.260 0.000 0.000 0.000 3/18144 460.0 2.372 2.372 1.232 0.000 0.000 0.000 3/18144 470.0 2.322 2.322 1.206 0.000 0.000 0.000 3/18144 480.0 2.274 2.274 1.181 0.000 0.000 0.000 3/18144 490.0 2.228 2.228 1.156 0.000 0.000 0.000 3/18144 500.0 2.183 2.183 1.133 0.000 0.000 0.000 3/18144 510.0 2.141 2.141 1.111 0.000 0.000 0.000 3/18144 520.0 2.100 2.100 1.089 0.000 0.000 0.000 3/18144 530.0 2.060 2.060 1.068 0.000 0.000 0.000 3/18144 540.0 2.022 2.022 1.048 0.000 0.000 0.000 3/18144 550.0 1.986 1.986 1.029 0.000 0.000 0.000 3/18144 560.0 1.951 1.951 1.011 0.000 0.000 0.000 3/18144 570.0 1.916 1.916 0.993 0.000 0.000 0.000 3/18144 580.0 1.884 1.884 0.976 0.000 0.000 0.000 3/18144 590.0 1.852 1.852 0.959 0.000 0.000 0.000 3/18144 600.0 1.821 1.821 0.943 0.000 0.000 0.000 3/18144 610.0 1.791 1.791 0.928 0.000 0.000 0.000 3/18144 620.0 1.763 1.763 0.913 0.000 0.000 0.000 3/18144 630.0 1.735 1.735 0.898 0.000 0.000 0.000 3/18144 640.0 1.708 1.708 0.884 0.000 0.000 0.000 3/18144 650.0 1.682 1.682 0.870 0.000 0.000 0.000 3/18144 660.0 1.656 1.656 0.857 0.000 0.000 0.000 3/18144 670.0 1.632 1.632 0.844 0.000 0.000 0.000 3/18144 680.0 1.608 1.608 0.832 0.000 0.000 0.000 3/18144 690.0 1.584 1.584 0.820 0.000 0.000 0.000 3/18144 700.0 1.562 1.562 0.808 0.000 0.000 0.000 3/18144 710.0 1.540 1.540 0.797 0.000 0.000 0.000 3/18144 720.0 1.519 1.519 0.785 0.000 0.000 0.000 3/18144 730.0 1.498 1.498 0.775 0.000 0.000 0.000 3/18144 740.0 1.478 1.478 0.764 0.000 0.000 0.000 3/18144 750.0 1.458 1.458 0.754 0.000 0.000 0.000 3/18144 760.0 1.439 1.439 0.744 0.000 0.000 0.000 3/18144 770.0 1.420 1.420 0.734 0.000 0.000 0.000 3/18144 780.0 1.402 1.402 0.725 0.000 0.000 0.000 3/18144 790.0 1.385 1.385 0.716 0.000 0.000 0.000 3/18144 800.0 1.367 1.367 0.707 0.000 0.000 0.000 3/18144 810.0 1.351 1.351 0.698 0.000 0.000 0.000 3/18144 820.0 1.334 1.334 0.690 0.000 0.000 0.000 3/18144 830.0 1.318 1.318 0.681 0.000 0.000 0.000 3/18144 840.0 1.303 1.303 0.673 0.000 0.000 0.000 3/18144 850.0 1.287 1.287 0.665 0.000 0.000 0.000 3/18144 860.0 1.272 1.272 0.657 0.000 0.000 0.000 3/18144 870.0 1.258 1.258 0.650 0.000 0.000 0.000 3/18144 880.0 1.244 1.244 0.642 0.000 0.000 0.000 3/18144 890.0 1.230 1.230 0.635 0.000 0.000 0.000 3/18144 900.0 1.216 1.216 0.628 0.000 0.000 0.000 3/18144 910.0 1.203 1.203 0.621 0.000 0.000 0.000 3/18144 920.0 1.190 1.190 0.615 0.000 0.000 0.000 3/18144 930.0 1.177 1.177 0.608 0.000 0.000 0.000 3/18144 940.0 1.164 1.164 0.601 0.000 0.000 0.000 3/18144 950.0 1.152 1.152 0.595 0.000 0.000 0.000 3/18144 960.0 1.140 1.140 0.589 0.000 0.000 0.000 3/18144 970.0 1.128 1.128 0.583 0.000 0.000 0.000 3/18144 980.0 1.117 1.117 0.577 0.000 0.000 0.000 3/18144 990.0 1.106 1.106 0.571 0.000 0.000 0.000 3/18144 1000.0 1.095 1.095 0.565 0.000 0.000 0.000 3/18144 Thermal conductivity related properties were written into "kappa-m12127.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:15:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|