----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:26:48]------------------------- 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: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.972566919587034 0.000000000000000 0.000000000000000 b -1.986283459793517 3.440343870596064 0.000000000000000 c 0.000000000000000 0.000000000000000 6.807514870000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.37032072591081 15.999 2 O 0.66666666666667 0.33333333333333 0.62967927408919 15.999 *3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 *4 Pr 0.66666666666667 0.33333333333333 0.27953585128844 140.908 5 Pr 0.33333333333333 0.66666666666667 0.72046414871156 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.972566919587034 0.000000000000000 0.000000000000000 b -1.986283459793517 3.440343870596064 0.000000000000000 c 0.000000000000000 0.000000000000000 6.807514870000000 Atomic positions (fractional): *1 O 0.33333333333333 0.66666666666667 0.37032072591081 15.999 > 1 2 O 0.66666666666667 0.33333333333333 0.62967927408919 15.999 > 2 *3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 3 *4 Pr 0.66666666666667 0.33333333333333 0.27953585128844 140.908 > 4 5 Pr 0.33333333333333 0.66666666666667 0.72046414871156 140.908 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.917700758761102 0.000000000000000 0.000000000000000 b -5.958850379380551 10.321031611788193 0.000000000000000 c 0.000000000000000 0.000000000000000 13.615029740000001 Atomic positions (fractional): *1 O 0.11111111111111 0.22222222222222 0.18516036295540 15.999 > 1 2 O 0.44444444444444 0.22222222222222 0.18516036295540 15.999 > 1 3 O 0.77777777777778 0.22222222222222 0.18516036295540 15.999 > 1 4 O 0.11111111111111 0.55555555555556 0.18516036295540 15.999 > 1 5 O 0.44444444444444 0.55555555555556 0.18516036295540 15.999 > 1 6 O 0.77777777777778 0.55555555555556 0.18516036295540 15.999 > 1 7 O 0.11111111111111 0.88888888888889 0.18516036295540 15.999 > 1 8 O 0.44444444444444 0.88888888888889 0.18516036295540 15.999 > 1 9 O 0.77777777777778 0.88888888888889 0.18516036295540 15.999 > 1 10 O 0.11111111111111 0.22222222222222 0.68516036295540 15.999 > 1 11 O 0.44444444444444 0.22222222222222 0.68516036295540 15.999 > 1 12 O 0.77777777777778 0.22222222222222 0.68516036295540 15.999 > 1 13 O 0.11111111111111 0.55555555555556 0.68516036295540 15.999 > 1 14 O 0.44444444444444 0.55555555555556 0.68516036295540 15.999 > 1 15 O 0.77777777777778 0.55555555555556 0.68516036295540 15.999 > 1 16 O 0.11111111111111 0.88888888888889 0.68516036295540 15.999 > 1 17 O 0.44444444444444 0.88888888888889 0.68516036295540 15.999 > 1 18 O 0.77777777777778 0.88888888888889 0.68516036295540 15.999 > 1 19 O 0.22222222222222 0.11111111111111 0.31483963704460 15.999 > 2 20 O 0.55555555555556 0.11111111111111 0.31483963704460 15.999 > 2 21 O 0.88888888888889 0.11111111111111 0.31483963704460 15.999 > 2 22 O 0.22222222222222 0.44444444444444 0.31483963704460 15.999 > 2 23 O 0.55555555555556 0.44444444444444 0.31483963704460 15.999 > 2 24 O 0.88888888888889 0.44444444444444 0.31483963704460 15.999 > 2 25 O 0.22222222222222 0.77777777777778 0.31483963704460 15.999 > 2 26 O 0.55555555555556 0.77777777777778 0.31483963704460 15.999 > 2 27 O 0.88888888888889 0.77777777777778 0.31483963704460 15.999 > 2 28 O 0.22222222222222 0.11111111111111 0.81483963704460 15.999 > 2 29 O 0.55555555555556 0.11111111111111 0.81483963704460 15.999 > 2 30 O 0.88888888888889 0.11111111111111 0.81483963704460 15.999 > 2 31 O 0.22222222222222 0.44444444444444 0.81483963704460 15.999 > 2 32 O 0.55555555555556 0.44444444444444 0.81483963704460 15.999 > 2 33 O 0.88888888888889 0.44444444444444 0.81483963704460 15.999 > 2 34 O 0.22222222222222 0.77777777777778 0.81483963704460 15.999 > 2 35 O 0.55555555555556 0.77777777777778 0.81483963704460 15.999 > 2 36 O 0.88888888888889 0.77777777777778 0.81483963704460 15.999 > 2 *37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 3 38 S 0.33333333333333 0.00000000000000 0.00000000000000 32.065 > 3 39 S 0.66666666666667 0.00000000000000 0.00000000000000 32.065 > 3 40 S 0.00000000000000 0.33333333333333 0.00000000000000 32.065 > 3 41 S 0.33333333333333 0.33333333333333 0.00000000000000 32.065 > 3 42 S 0.66666666666667 0.33333333333333 0.00000000000000 32.065 > 3 43 S 0.00000000000000 0.66666666666667 0.00000000000000 32.065 > 3 44 S 0.33333333333333 0.66666666666667 0.00000000000000 32.065 > 3 45 S 0.66666666666667 0.66666666666667 0.00000000000000 32.065 > 3 46 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 3 47 S 0.33333333333333 0.00000000000000 0.50000000000000 32.065 > 3 48 S 0.66666666666667 0.00000000000000 0.50000000000000 32.065 > 3 49 S 0.00000000000000 0.33333333333333 0.50000000000000 32.065 > 3 50 S 0.33333333333333 0.33333333333333 0.50000000000000 32.065 > 3 51 S 0.66666666666667 0.33333333333333 0.50000000000000 32.065 > 3 52 S 0.00000000000000 0.66666666666667 0.50000000000000 32.065 > 3 53 S 0.33333333333333 0.66666666666667 0.50000000000000 32.065 > 3 54 S 0.66666666666667 0.66666666666667 0.50000000000000 32.065 > 3 *55 Pr 0.22222222222222 0.11111111111111 0.13976792564422 140.908 > 4 56 Pr 0.55555555555556 0.11111111111111 0.13976792564422 140.908 > 4 57 Pr 0.88888888888889 0.11111111111111 0.13976792564422 140.908 > 4 58 Pr 0.22222222222222 0.44444444444444 0.13976792564422 140.908 > 4 59 Pr 0.55555555555556 0.44444444444444 0.13976792564422 140.908 > 4 60 Pr 0.88888888888889 0.44444444444444 0.13976792564422 140.908 > 4 61 Pr 0.22222222222222 0.77777777777778 0.13976792564422 140.908 > 4 62 Pr 0.55555555555556 0.77777777777778 0.13976792564422 140.908 > 4 63 Pr 0.88888888888889 0.77777777777778 0.13976792564422 140.908 > 4 64 Pr 0.22222222222222 0.11111111111111 0.63976792564422 140.908 > 4 65 Pr 0.55555555555556 0.11111111111111 0.63976792564422 140.908 > 4 66 Pr 0.88888888888889 0.11111111111111 0.63976792564422 140.908 > 4 67 Pr 0.22222222222222 0.44444444444444 0.63976792564422 140.908 > 4 68 Pr 0.55555555555556 0.44444444444444 0.63976792564422 140.908 > 4 69 Pr 0.88888888888889 0.44444444444444 0.63976792564422 140.908 > 4 70 Pr 0.22222222222222 0.77777777777778 0.63976792564422 140.908 > 4 71 Pr 0.55555555555556 0.77777777777778 0.63976792564422 140.908 > 4 72 Pr 0.88888888888889 0.77777777777778 0.63976792564422 140.908 > 4 73 Pr 0.11111111111111 0.22222222222222 0.36023207435578 140.908 > 5 74 Pr 0.44444444444444 0.22222222222222 0.36023207435578 140.908 > 5 75 Pr 0.77777777777778 0.22222222222222 0.36023207435578 140.908 > 5 76 Pr 0.11111111111111 0.55555555555556 0.36023207435578 140.908 > 5 77 Pr 0.44444444444444 0.55555555555556 0.36023207435578 140.908 > 5 78 Pr 0.77777777777778 0.55555555555556 0.36023207435578 140.908 > 5 79 Pr 0.11111111111111 0.88888888888889 0.36023207435578 140.908 > 5 80 Pr 0.44444444444444 0.88888888888889 0.36023207435578 140.908 > 5 81 Pr 0.77777777777778 0.88888888888889 0.36023207435578 140.908 > 5 82 Pr 0.11111111111111 0.22222222222222 0.86023207435578 140.908 > 5 83 Pr 0.44444444444444 0.22222222222222 0.86023207435578 140.908 > 5 84 Pr 0.77777777777778 0.22222222222222 0.86023207435578 140.908 > 5 85 Pr 0.11111111111111 0.55555555555556 0.86023207435578 140.908 > 5 86 Pr 0.44444444444444 0.55555555555556 0.86023207435578 140.908 > 5 87 Pr 0.77777777777778 0.55555555555556 0.86023207435578 140.908 > 5 88 Pr 0.11111111111111 0.88888888888889 0.86023207435578 140.908 > 5 89 Pr 0.44444444444444 0.88888888888889 0.86023207435578 140.908 > 5 90 Pr 0.77777777777778 0.88888888888889 0.86023207435578 140.908 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4315165 -0.0000000 0.0000000 -0.0000000 5.4315165 0.0000000 0.0000000 0.0000000 5.3723916 -------------------------- Born effective charges -------------------------- 1 O -2.7787101 0.0000000 0.0000000 0.0000000 -2.7787101 0.0000000 0.0000000 0.0000000 -2.7756048 2 O -2.7787101 0.0000000 0.0000000 0.0000000 -2.7787101 0.0000000 0.0000000 0.0000000 -2.7756048 3 S -2.2703879 0.0000000 0.0000000 0.0000000 -2.2703879 0.0000000 0.0000000 0.0000000 -2.3982393 4 Pr 3.9139041 -0.0000000 0.0000000 -0.0000000 3.9139041 0.0000000 0.0000000 0.0000000 3.9747245 5 Pr 3.9139041 -0.0000000 0.0000000 -0.0000000 3.9139041 0.0000000 0.0000000 0.0000000 3.9747245 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 172 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 80 / 80 - Time: 0.145 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.170 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 172 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:26:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:26:52]------------------------- 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: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.972566919587034 0.000000000000000 0.000000000000000 b -1.986283459793517 3.440343870596064 0.000000000000000 c 0.000000000000000 0.000000000000000 6.807514870000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.37032072591081 15.999 2 O 0.66666666666667 0.33333333333333 0.62967927408919 15.999 3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 4 Pr 0.66666666666667 0.33333333333333 0.27953585128844 140.908 5 Pr 0.33333333333333 0.66666666666667 0.72046414871156 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.917700758761102 0.000000000000000 0.000000000000000 b -5.958850379380551 10.321031611788193 0.000000000000000 c 0.000000000000000 0.000000000000000 13.615029740000001 Atomic positions (fractional): 1 O 0.11111111111111 0.22222222222222 0.18516036295540 15.999 > 1 2 O 0.44444444444444 0.22222222222222 0.18516036295540 15.999 > 1 3 O 0.77777777777778 0.22222222222222 0.18516036295540 15.999 > 1 4 O 0.11111111111111 0.55555555555556 0.18516036295540 15.999 > 1 5 O 0.44444444444444 0.55555555555556 0.18516036295540 15.999 > 1 6 O 0.77777777777778 0.55555555555556 0.18516036295540 15.999 > 1 7 O 0.11111111111111 0.88888888888889 0.18516036295540 15.999 > 1 8 O 0.44444444444444 0.88888888888889 0.18516036295540 15.999 > 1 9 O 0.77777777777778 0.88888888888889 0.18516036295540 15.999 > 1 10 O 0.11111111111111 0.22222222222222 0.68516036295540 15.999 > 1 11 O 0.44444444444444 0.22222222222222 0.68516036295540 15.999 > 1 12 O 0.77777777777778 0.22222222222222 0.68516036295540 15.999 > 1 13 O 0.11111111111111 0.55555555555556 0.68516036295540 15.999 > 1 14 O 0.44444444444444 0.55555555555556 0.68516036295540 15.999 > 1 15 O 0.77777777777778 0.55555555555556 0.68516036295540 15.999 > 1 16 O 0.11111111111111 0.88888888888889 0.68516036295540 15.999 > 1 17 O 0.44444444444444 0.88888888888889 0.68516036295540 15.999 > 1 18 O 0.77777777777778 0.88888888888889 0.68516036295540 15.999 > 1 19 O 0.22222222222222 0.11111111111111 0.31483963704460 15.999 > 19 20 O 0.55555555555556 0.11111111111111 0.31483963704460 15.999 > 19 21 O 0.88888888888889 0.11111111111111 0.31483963704460 15.999 > 19 22 O 0.22222222222222 0.44444444444444 0.31483963704460 15.999 > 19 23 O 0.55555555555556 0.44444444444444 0.31483963704460 15.999 > 19 24 O 0.88888888888889 0.44444444444444 0.31483963704460 15.999 > 19 25 O 0.22222222222222 0.77777777777778 0.31483963704460 15.999 > 19 26 O 0.55555555555556 0.77777777777778 0.31483963704460 15.999 > 19 27 O 0.88888888888889 0.77777777777778 0.31483963704460 15.999 > 19 28 O 0.22222222222222 0.11111111111111 0.81483963704460 15.999 > 19 29 O 0.55555555555556 0.11111111111111 0.81483963704460 15.999 > 19 30 O 0.88888888888889 0.11111111111111 0.81483963704460 15.999 > 19 31 O 0.22222222222222 0.44444444444444 0.81483963704460 15.999 > 19 32 O 0.55555555555556 0.44444444444444 0.81483963704460 15.999 > 19 33 O 0.88888888888889 0.44444444444444 0.81483963704460 15.999 > 19 34 O 0.22222222222222 0.77777777777778 0.81483963704460 15.999 > 19 35 O 0.55555555555556 0.77777777777778 0.81483963704460 15.999 > 19 36 O 0.88888888888889 0.77777777777778 0.81483963704460 15.999 > 19 37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 37 38 S 0.33333333333333 0.00000000000000 0.00000000000000 32.065 > 37 39 S 0.66666666666667 0.00000000000000 0.00000000000000 32.065 > 37 40 S 0.00000000000000 0.33333333333333 0.00000000000000 32.065 > 37 41 S 0.33333333333333 0.33333333333333 0.00000000000000 32.065 > 37 42 S 0.66666666666667 0.33333333333333 0.00000000000000 32.065 > 37 43 S 0.00000000000000 0.66666666666667 0.00000000000000 32.065 > 37 44 S 0.33333333333333 0.66666666666667 0.00000000000000 32.065 > 37 45 S 0.66666666666667 0.66666666666667 0.00000000000000 32.065 > 37 46 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 37 47 S 0.33333333333333 0.00000000000000 0.50000000000000 32.065 > 37 48 S 0.66666666666667 0.00000000000000 0.50000000000000 32.065 > 37 49 S 0.00000000000000 0.33333333333333 0.50000000000000 32.065 > 37 50 S 0.33333333333333 0.33333333333333 0.50000000000000 32.065 > 37 51 S 0.66666666666667 0.33333333333333 0.50000000000000 32.065 > 37 52 S 0.00000000000000 0.66666666666667 0.50000000000000 32.065 > 37 53 S 0.33333333333333 0.66666666666667 0.50000000000000 32.065 > 37 54 S 0.66666666666667 0.66666666666667 0.50000000000000 32.065 > 37 55 Pr 0.22222222222222 0.11111111111111 0.13976792564422 140.908 > 55 56 Pr 0.55555555555556 0.11111111111111 0.13976792564422 140.908 > 55 57 Pr 0.88888888888889 0.11111111111111 0.13976792564422 140.908 > 55 58 Pr 0.22222222222222 0.44444444444444 0.13976792564422 140.908 > 55 59 Pr 0.55555555555556 0.44444444444444 0.13976792564422 140.908 > 55 60 Pr 0.88888888888889 0.44444444444444 0.13976792564422 140.908 > 55 61 Pr 0.22222222222222 0.77777777777778 0.13976792564422 140.908 > 55 62 Pr 0.55555555555556 0.77777777777778 0.13976792564422 140.908 > 55 63 Pr 0.88888888888889 0.77777777777778 0.13976792564422 140.908 > 55 64 Pr 0.22222222222222 0.11111111111111 0.63976792564422 140.908 > 55 65 Pr 0.55555555555556 0.11111111111111 0.63976792564422 140.908 > 55 66 Pr 0.88888888888889 0.11111111111111 0.63976792564422 140.908 > 55 67 Pr 0.22222222222222 0.44444444444444 0.63976792564422 140.908 > 55 68 Pr 0.55555555555556 0.44444444444444 0.63976792564422 140.908 > 55 69 Pr 0.88888888888889 0.44444444444444 0.63976792564422 140.908 > 55 70 Pr 0.22222222222222 0.77777777777778 0.63976792564422 140.908 > 55 71 Pr 0.55555555555556 0.77777777777778 0.63976792564422 140.908 > 55 72 Pr 0.88888888888889 0.77777777777778 0.63976792564422 140.908 > 55 73 Pr 0.11111111111111 0.22222222222222 0.36023207435578 140.908 > 73 74 Pr 0.44444444444444 0.22222222222222 0.36023207435578 140.908 > 73 75 Pr 0.77777777777778 0.22222222222222 0.36023207435578 140.908 > 73 76 Pr 0.11111111111111 0.55555555555556 0.36023207435578 140.908 > 73 77 Pr 0.44444444444444 0.55555555555556 0.36023207435578 140.908 > 73 78 Pr 0.77777777777778 0.55555555555556 0.36023207435578 140.908 > 73 79 Pr 0.11111111111111 0.88888888888889 0.36023207435578 140.908 > 73 80 Pr 0.44444444444444 0.88888888888889 0.36023207435578 140.908 > 73 81 Pr 0.77777777777778 0.88888888888889 0.36023207435578 140.908 > 73 82 Pr 0.11111111111111 0.22222222222222 0.86023207435578 140.908 > 73 83 Pr 0.44444444444444 0.22222222222222 0.86023207435578 140.908 > 73 84 Pr 0.77777777777778 0.22222222222222 0.86023207435578 140.908 > 73 85 Pr 0.11111111111111 0.55555555555556 0.86023207435578 140.908 > 73 86 Pr 0.44444444444444 0.55555555555556 0.86023207435578 140.908 > 73 87 Pr 0.77777777777778 0.55555555555556 0.86023207435578 140.908 > 73 88 Pr 0.11111111111111 0.88888888888889 0.86023207435578 140.908 > 73 89 Pr 0.44444444444444 0.88888888888889 0.86023207435578 140.908 > 73 90 Pr 0.77777777777778 0.88888888888889 0.86023207435578 140.908 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4315165 -0.0000000 0.0000000 -0.0000000 5.4315165 0.0000000 0.0000000 0.0000000 5.3723916 -------------------------- Born effective charges -------------------------- 1 O -2.7787101 0.0000000 0.0000000 0.0000000 -2.7787101 0.0000000 0.0000000 0.0000000 -2.7756048 2 O -2.7787101 0.0000000 0.0000000 0.0000000 -2.7787101 0.0000000 0.0000000 0.0000000 -2.7756048 3 S -2.2703879 0.0000000 0.0000000 0.0000000 -2.2703879 0.0000000 0.0000000 0.0000000 -2.3982393 4 Pr 3.9139041 -0.0000000 0.0000000 -0.0000000 3.9139041 0.0000000 0.0000000 0.0000000 3.9747245 5 Pr 3.9139041 -0.0000000 0.0000000 -0.0000000 3.9139041 0.0000000 0.0000000 0.0000000 3.9747245 ---------------------------------------------------------------------------- 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[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:26:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:26:57]------------------------- 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: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.972566919587034 0.000000000000000 0.000000000000000 b -1.986283459793517 3.440343870596064 0.000000000000000 c 0.000000000000000 0.000000000000000 6.807514870000000 Atomic positions (fractional): 1 O 0.33333333333333 0.66666666666667 0.37032072591081 15.999 2 O 0.66666666666667 0.33333333333333 0.62967927408919 15.999 3 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 4 Pr 0.66666666666667 0.33333333333333 0.27953585128844 140.908 5 Pr 0.33333333333333 0.66666666666667 0.72046414871156 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.917700758761102 0.000000000000000 0.000000000000000 b -5.958850379380551 10.321031611788193 0.000000000000000 c 0.000000000000000 0.000000000000000 13.615029740000001 Atomic positions (fractional): 1 O 0.11111111111111 0.22222222222222 0.18516036295540 15.999 > 1 2 O 0.44444444444444 0.22222222222222 0.18516036295540 15.999 > 1 3 O 0.77777777777778 0.22222222222222 0.18516036295540 15.999 > 1 4 O 0.11111111111111 0.55555555555556 0.18516036295540 15.999 > 1 5 O 0.44444444444444 0.55555555555556 0.18516036295540 15.999 > 1 6 O 0.77777777777778 0.55555555555556 0.18516036295540 15.999 > 1 7 O 0.11111111111111 0.88888888888889 0.18516036295540 15.999 > 1 8 O 0.44444444444444 0.88888888888889 0.18516036295540 15.999 > 1 9 O 0.77777777777778 0.88888888888889 0.18516036295540 15.999 > 1 10 O 0.11111111111111 0.22222222222222 0.68516036295540 15.999 > 1 11 O 0.44444444444444 0.22222222222222 0.68516036295540 15.999 > 1 12 O 0.77777777777778 0.22222222222222 0.68516036295540 15.999 > 1 13 O 0.11111111111111 0.55555555555556 0.68516036295540 15.999 > 1 14 O 0.44444444444444 0.55555555555556 0.68516036295540 15.999 > 1 15 O 0.77777777777778 0.55555555555556 0.68516036295540 15.999 > 1 16 O 0.11111111111111 0.88888888888889 0.68516036295540 15.999 > 1 17 O 0.44444444444444 0.88888888888889 0.68516036295540 15.999 > 1 18 O 0.77777777777778 0.88888888888889 0.68516036295540 15.999 > 1 19 O 0.22222222222222 0.11111111111111 0.31483963704460 15.999 > 19 20 O 0.55555555555556 0.11111111111111 0.31483963704460 15.999 > 19 21 O 0.88888888888889 0.11111111111111 0.31483963704460 15.999 > 19 22 O 0.22222222222222 0.44444444444444 0.31483963704460 15.999 > 19 23 O 0.55555555555556 0.44444444444444 0.31483963704460 15.999 > 19 24 O 0.88888888888889 0.44444444444444 0.31483963704460 15.999 > 19 25 O 0.22222222222222 0.77777777777778 0.31483963704460 15.999 > 19 26 O 0.55555555555556 0.77777777777778 0.31483963704460 15.999 > 19 27 O 0.88888888888889 0.77777777777778 0.31483963704460 15.999 > 19 28 O 0.22222222222222 0.11111111111111 0.81483963704460 15.999 > 19 29 O 0.55555555555556 0.11111111111111 0.81483963704460 15.999 > 19 30 O 0.88888888888889 0.11111111111111 0.81483963704460 15.999 > 19 31 O 0.22222222222222 0.44444444444444 0.81483963704460 15.999 > 19 32 O 0.55555555555556 0.44444444444444 0.81483963704460 15.999 > 19 33 O 0.88888888888889 0.44444444444444 0.81483963704460 15.999 > 19 34 O 0.22222222222222 0.77777777777778 0.81483963704460 15.999 > 19 35 O 0.55555555555556 0.77777777777778 0.81483963704460 15.999 > 19 36 O 0.88888888888889 0.77777777777778 0.81483963704460 15.999 > 19 37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 37 38 S 0.33333333333333 0.00000000000000 0.00000000000000 32.065 > 37 39 S 0.66666666666667 0.00000000000000 0.00000000000000 32.065 > 37 40 S 0.00000000000000 0.33333333333333 0.00000000000000 32.065 > 37 41 S 0.33333333333333 0.33333333333333 0.00000000000000 32.065 > 37 42 S 0.66666666666667 0.33333333333333 0.00000000000000 32.065 > 37 43 S 0.00000000000000 0.66666666666667 0.00000000000000 32.065 > 37 44 S 0.33333333333333 0.66666666666667 0.00000000000000 32.065 > 37 45 S 0.66666666666667 0.66666666666667 0.00000000000000 32.065 > 37 46 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 37 47 S 0.33333333333333 0.00000000000000 0.50000000000000 32.065 > 37 48 S 0.66666666666667 0.00000000000000 0.50000000000000 32.065 > 37 49 S 0.00000000000000 0.33333333333333 0.50000000000000 32.065 > 37 50 S 0.33333333333333 0.33333333333333 0.50000000000000 32.065 > 37 51 S 0.66666666666667 0.33333333333333 0.50000000000000 32.065 > 37 52 S 0.00000000000000 0.66666666666667 0.50000000000000 32.065 > 37 53 S 0.33333333333333 0.66666666666667 0.50000000000000 32.065 > 37 54 S 0.66666666666667 0.66666666666667 0.50000000000000 32.065 > 37 55 Pr 0.22222222222222 0.11111111111111 0.13976792564422 140.908 > 55 56 Pr 0.55555555555556 0.11111111111111 0.13976792564422 140.908 > 55 57 Pr 0.88888888888889 0.11111111111111 0.13976792564422 140.908 > 55 58 Pr 0.22222222222222 0.44444444444444 0.13976792564422 140.908 > 55 59 Pr 0.55555555555556 0.44444444444444 0.13976792564422 140.908 > 55 60 Pr 0.88888888888889 0.44444444444444 0.13976792564422 140.908 > 55 61 Pr 0.22222222222222 0.77777777777778 0.13976792564422 140.908 > 55 62 Pr 0.55555555555556 0.77777777777778 0.13976792564422 140.908 > 55 63 Pr 0.88888888888889 0.77777777777778 0.13976792564422 140.908 > 55 64 Pr 0.22222222222222 0.11111111111111 0.63976792564422 140.908 > 55 65 Pr 0.55555555555556 0.11111111111111 0.63976792564422 140.908 > 55 66 Pr 0.88888888888889 0.11111111111111 0.63976792564422 140.908 > 55 67 Pr 0.22222222222222 0.44444444444444 0.63976792564422 140.908 > 55 68 Pr 0.55555555555556 0.44444444444444 0.63976792564422 140.908 > 55 69 Pr 0.88888888888889 0.44444444444444 0.63976792564422 140.908 > 55 70 Pr 0.22222222222222 0.77777777777778 0.63976792564422 140.908 > 55 71 Pr 0.55555555555556 0.77777777777778 0.63976792564422 140.908 > 55 72 Pr 0.88888888888889 0.77777777777778 0.63976792564422 140.908 > 55 73 Pr 0.11111111111111 0.22222222222222 0.36023207435578 140.908 > 73 74 Pr 0.44444444444444 0.22222222222222 0.36023207435578 140.908 > 73 75 Pr 0.77777777777778 0.22222222222222 0.36023207435578 140.908 > 73 76 Pr 0.11111111111111 0.55555555555556 0.36023207435578 140.908 > 73 77 Pr 0.44444444444444 0.55555555555556 0.36023207435578 140.908 > 73 78 Pr 0.77777777777778 0.55555555555556 0.36023207435578 140.908 > 73 79 Pr 0.11111111111111 0.88888888888889 0.36023207435578 140.908 > 73 80 Pr 0.44444444444444 0.88888888888889 0.36023207435578 140.908 > 73 81 Pr 0.77777777777778 0.88888888888889 0.36023207435578 140.908 > 73 82 Pr 0.11111111111111 0.22222222222222 0.86023207435578 140.908 > 73 83 Pr 0.44444444444444 0.22222222222222 0.86023207435578 140.908 > 73 84 Pr 0.77777777777778 0.22222222222222 0.86023207435578 140.908 > 73 85 Pr 0.11111111111111 0.55555555555556 0.86023207435578 140.908 > 73 86 Pr 0.44444444444444 0.55555555555556 0.86023207435578 140.908 > 73 87 Pr 0.77777777777778 0.55555555555556 0.86023207435578 140.908 > 73 88 Pr 0.11111111111111 0.88888888888889 0.86023207435578 140.908 > 73 89 Pr 0.44444444444444 0.88888888888889 0.86023207435578 140.908 > 73 90 Pr 0.77777777777778 0.88888888888889 0.86023207435578 140.908 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.4315165 -0.0000000 0.0000000 -0.0000000 5.4315165 0.0000000 0.0000000 0.0000000 5.3723916 -------------------------- Born effective charges -------------------------- 1 O -2.7787101 0.0000000 0.0000000 0.0000000 -2.7787101 0.0000000 0.0000000 0.0000000 -2.7756048 2 O -2.7787101 0.0000000 0.0000000 0.0000000 -2.7787101 0.0000000 0.0000000 0.0000000 -2.7756048 3 S -2.2703879 0.0000000 0.0000000 0.0000000 -2.2703879 0.0000000 0.0000000 0.0000000 -2.3982393 4 Pr 3.9139041 -0.0000000 0.0000000 -0.0000000 3.9139041 0.0000000 0.0000000 0.0000000 3.9747245 5 Pr 3.9139041 -0.0000000 0.0000000 -0.0000000 3.9139041 0.0000000 0.0000000 0.0000000 3.9747245 ---------------------------------------------------------------------------- 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 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 15 15 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: 0.92, Number of G-points: 301, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/165) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 165 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 3.234 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 5.976 ( 0.000 0.000 0.000) 0.000 5.976 ( 0.000 0.000 0.000) 0.000 6.023 ( 0.000 0.000 0.000) 0.000 7.144 ( 0.000 0.000 0.000) 0.000 10.425 ( 0.000 0.000 0.000) 0.000 10.425 ( 0.000 0.000 0.000) 0.000 12.038 ( 0.000 0.000 0.000) 0.000 12.038 ( 0.000 0.000 0.000) 0.000 12.438 ( 0.000 0.000 0.000) 0.000 12.467 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/165) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 21.572 12.455 -5.667) 25.546 0.656 ( 28.839 16.650 -3.230) 33.456 1.055 ( 46.828 27.036 4.476) 54.257 3.254 ( 1.785 1.030 0.931) 2.261 3.358 ( 10.831 6.253 -0.966) 12.544 5.966 ( -4.938 -2.851 0.152) 5.704 5.986 ( 0.905 0.523 0.080) 1.048 6.898 ( 1.243 0.717 0.751) 1.620 7.132 ( -1.105 -0.638 0.718) 1.464 10.402 ( -2.102 -1.213 1.079) 2.656 11.595 ( -25.852 -14.925 -2.864) 29.988 12.018 ( -1.651 -0.953 -1.000) 2.153 12.381 ( -7.510 -4.336 3.849) 9.488 12.826 ( 21.148 12.210 6.902) 25.376 14.661 ( 1.032 0.596 -7.745) 7.836 ======================= Grid point 2 (3/165) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 22.183 12.807 -5.206) 26.138 1.281 ( 26.770 15.456 -2.680) 31.027 2.086 ( 44.976 25.967 3.212) 52.034 3.312 ( 3.410 1.969 1.911) 4.377 3.694 ( 18.430 10.640 -1.781) 21.355 5.811 ( -8.713 -5.031 1.238) 10.137 6.018 ( 1.878 1.084 0.140) 2.173 6.931 ( 1.497 0.864 0.833) 1.919 7.095 ( -2.144 -1.238 2.377) 3.432 10.325 ( -4.999 -2.886 1.662) 6.007 11.031 ( -23.708 -13.688 -0.370) 27.378 11.974 ( -1.993 -1.151 -1.611) 2.810 12.146 ( -13.045 -7.532 5.222) 15.943 13.247 ( 15.963 9.217 7.722) 19.985 14.686 ( 0.967 0.558 -12.813) 12.861 ======================= Grid point 3 (4/165) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 22.205 12.820 -4.878) 26.100 1.848 ( 23.862 13.777 -1.982) 27.624 3.048 ( 40.336 23.288 -0.164) 46.576 3.403 ( 4.614 2.664 2.944) 6.087 4.152 ( 21.935 12.664 -1.921) 25.402 5.591 ( -10.417 -6.014 4.262) 12.762 6.070 ( 2.785 1.608 0.177) 3.221 6.956 ( 0.440 0.254 -0.231) 0.558 7.041 ( -2.330 -1.345 5.346) 5.985 10.171 ( -8.765 -5.061 1.442) 10.223 10.559 ( -18.175 -10.493 1.458) 21.037 11.815 ( -16.128 -9.311 4.341) 19.122 11.943 ( -0.500 -0.289 -1.558) 1.662 13.534 ( 9.817 5.668 7.751) 13.732 14.697 ( -0.127 -0.074 -14.922) 14.923 ======================= Grid point 4 (5/165) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 20.748 11.979 -4.803) 24.434 2.348 ( 20.834 12.029 -1.488) 24.103 3.513 ( 5.104 2.947 3.865) 7.048 3.840 ( 28.600 16.512 -7.748) 33.921 4.655 ( 22.847 13.191 -0.081) 26.382 5.378 ( -7.458 -4.306 10.065) 13.247 6.139 ( 3.316 1.914 0.209) 3.834 6.933 ( -2.518 -1.454 2.934) 4.131 7.014 ( 0.006 0.003 3.554) 3.554 9.936 ( -11.984 -6.919 0.664) 13.853 10.223 ( -11.833 -6.832 2.183) 13.837 11.440 ( -17.091 -9.868 2.328) 19.872 11.957 ( 1.782 1.029 -1.011) 2.292 13.696 ( 4.943 2.854 7.621) 9.521 14.678 ( -1.525 -0.880 -14.927) 15.031 ======================= Grid point 5 (6/165) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( 17.229 9.947 -4.638) 20.428 2.784 ( 18.282 10.555 -1.424) 21.159 3.625 ( 4.691 2.708 4.244) 6.881 4.226 ( 4.831 2.789 -13.600) 14.699 5.160 ( 20.553 11.866 0.287) 23.734 5.339 ( 6.081 3.511 15.877) 17.361 6.214 ( 3.195 1.844 0.240) 3.696 6.864 ( -3.325 -1.920 5.867) 7.011 7.029 ( 1.229 0.709 0.575) 1.531 9.654 ( -12.649 -7.303 -0.039) 14.606 10.024 ( -6.092 -3.517 2.226) 7.379 11.065 ( -16.131 -9.313 0.291) 18.628 12.016 ( 3.160 1.824 -0.455) 3.677 13.770 ( 1.963 1.133 7.107) 7.460 14.633 ( -2.391 -1.380 -13.157) 13.443 ======================= Grid point 6 (7/165) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.705 ( 11.516 6.649 -3.686) 13.799 3.170 ( 16.311 9.417 -1.504) 18.895 3.716 ( 3.344 1.930 3.513) 5.220 4.137 ( -9.816 -5.667 -7.407) 13.540 5.447 ( 8.435 4.870 1.493) 9.854 5.668 ( 16.471 9.509 8.499) 20.831 6.277 ( 2.339 1.350 0.220) 2.710 6.792 ( -2.913 -1.682 4.624) 5.718 7.064 ( 1.735 1.002 0.007) 2.003 9.397 ( -9.743 -5.625 -0.295) 11.254 9.942 ( -1.480 -0.855 1.966) 2.605 10.735 ( -12.830 -7.407 -0.980) 14.847 12.086 ( 2.851 1.646 -0.140) 3.295 13.796 ( 0.564 0.326 5.399) 5.439 14.579 ( -2.164 -1.250 -9.318) 9.647 ======================= Grid point 7 (8/165) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.881 ( 4.062 2.345 -1.458) 4.912 3.511 ( 13.620 7.864 -0.825) 15.749 3.769 ( 1.222 0.705 1.400) 1.988 3.875 ( -12.228 -7.060 -1.828) 14.238 5.581 ( 3.216 1.857 0.462) 3.743 5.930 ( 6.165 3.560 2.669) 7.603 6.314 ( 0.866 0.500 0.094) 1.004 6.744 ( -1.218 -0.703 1.629) 2.152 7.096 ( 0.851 0.491 0.005) 0.982 9.242 ( -3.679 -2.124 -0.148) 4.251 9.939 ( 0.541 0.312 0.976) 1.159 10.520 ( -5.534 -3.195 -0.761) 6.435 12.132 ( 1.129 0.652 -0.025) 1.303 13.802 ( 0.092 0.053 2.067) 2.070 14.544 ( -0.869 -0.502 -3.414) 3.559 ======================= Grid point 16 (9/165) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 12.974 22.472 0.000) 25.949 1.127 ( 15.964 27.650 0.000) 31.927 1.808 ( 26.176 45.338 0.000) 52.352 3.300 ( 2.070 3.586 0.000) 4.141 3.582 ( 9.427 16.328 0.000) 18.854 5.860 ( -4.536 -7.856 0.000) 9.071 6.007 ( 0.933 1.616 0.000) 1.866 6.921 ( 0.853 1.477 0.000) 1.705 7.107 ( -1.090 -1.888 0.000) 2.180 10.356 ( -2.131 -3.691 0.000) 4.262 11.179 ( -14.368 -24.886 0.000) 28.736 11.945 ( -3.164 -5.481 0.000) 6.329 12.244 ( -5.325 -9.224 0.000) 10.651 13.167 ( 10.948 18.962 0.000) 21.896 14.671 ( 0.180 0.311 0.000) 0.359 ======================= Grid point 17 (10/165) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 16.845 20.721 -2.575) 26.828 1.663 ( 18.415 22.282 -1.305) 28.936 2.710 ( 32.412 36.314 0.779) 48.682 3.388 ( 2.960 5.802 1.464) 6.676 3.965 ( 16.242 16.889 -1.157) 23.460 5.673 ( -7.669 -8.833 1.569) 11.802 6.050 ( 1.914 2.281 0.088) 2.979 6.948 ( 0.811 0.682 0.139) 1.069 7.061 ( -1.890 -2.159 2.266) 3.656 10.250 ( -5.776 -4.974 0.885) 7.674 10.709 ( -15.506 -18.213 0.506) 23.925 11.797 ( -4.238 -14.087 0.940) 14.741 12.066 ( -7.277 -2.234 0.699) 7.644 13.490 ( 7.889 13.982 4.639) 16.711 14.670 ( 0.702 -2.242 -8.177) 8.508 ======================= Grid point 18 (11/165) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( 17.242 19.499 -3.446) 26.256 2.164 ( 17.864 17.933 -1.299) 25.345 3.479 ( 9.397 9.507 1.779) 13.485 3.578 ( 22.974 25.695 -2.291) 34.545 4.429 ( 19.769 15.354 -0.806) 25.045 5.453 ( -8.006 -7.776 5.552) 12.466 6.114 ( 2.618 2.955 0.138) 3.950 6.951 ( -0.892 -0.846 0.328) 1.272 7.014 ( -0.975 -1.367 4.216) 4.538 10.061 ( -10.054 -6.474 0.750) 11.982 10.330 ( -11.670 -12.343 1.508) 17.053 11.523 ( -9.401 -17.294 1.938) 19.779 11.988 ( -2.495 2.406 -0.600) 3.518 13.696 ( 2.990 10.010 6.729) 12.427 14.650 ( 0.881 -4.725 -12.209) 13.121 ======================= Grid point 19 (12/165) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( 15.257 17.639 -3.871) 23.641 2.609 ( 16.535 14.444 -1.152) 21.986 3.615 ( 2.840 7.109 3.697) 8.501 4.156 ( 13.049 15.263 -11.899) 23.341 4.920 ( 21.967 13.780 2.244) 26.029 5.308 ( -1.208 -2.243 11.419) 11.700 6.191 ( 2.697 3.385 0.177) 4.331 6.900 ( -3.014 -1.799 4.541) 5.740 7.010 ( 1.126 -0.321 1.111) 1.614 9.799 ( -12.590 -7.286 0.154) 14.547 10.079 ( -6.838 -7.688 1.900) 10.462 11.178 ( -11.838 -15.773 0.872) 19.740 12.010 ( 1.027 3.869 -0.568) 4.043 13.795 ( -0.482 6.648 7.473) 10.014 14.610 ( 0.654 -5.947 -13.058) 14.363 ======================= Grid point 20 (13/165) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.623 ( 10.881 14.764 -3.769) 18.724 3.000 ( 15.246 11.393 -1.095) 19.064 3.719 ( 1.702 6.143 3.654) 7.348 4.264 ( -7.176 2.201 -10.826) 13.173 5.356 ( 9.782 7.878 0.248) 12.562 5.447 ( 18.674 7.284 12.654) 23.704 6.264 ( 2.030 3.385 0.206) 3.952 6.827 ( -3.294 -2.001 5.010) 6.321 7.039 ( 2.058 0.534 0.063) 2.127 9.522 ( -11.768 -6.452 -0.243) 13.423 9.947 ( -2.177 -4.319 1.885) 5.191 10.839 ( -11.244 -13.231 -0.473) 17.370 12.081 ( 1.848 4.810 -0.287) 5.161 13.823 ( -1.800 3.797 6.674) 7.886 14.562 ( 0.453 -5.614 -11.024) 12.380 ======================= Grid point 21 (14/165) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.878 ( 4.289 10.939 -2.532) 12.020 3.338 ( 13.797 7.233 -0.712) 15.595 3.783 ( 0.204 2.938 1.984) 3.551 4.085 ( -14.100 2.703 -4.113) 14.934 5.532 ( 5.615 3.586 1.255) 6.780 5.802 ( 13.211 4.124 4.789) 14.645 6.319 ( 0.670 2.955 0.162) 3.035 6.761 ( -2.147 -1.673 2.866) 3.953 7.080 ( 1.678 0.802 0.034) 1.860 9.307 ( -7.216 -3.756 -0.247) 8.139 9.912 ( 1.282 -2.230 1.469) 2.963 10.568 ( -7.156 -9.456 -1.004) 11.900 12.150 ( 0.367 4.896 -0.111) 4.911 13.820 ( -1.503 1.824 4.009) 4.654 14.522 ( 0.781 -4.342 -6.343) 7.727 ======================= Grid point 22 (15/165) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.968 ( -3.697 6.404 0.000) 7.394 3.536 ( 2.598 -4.500 -0.000) 5.196 3.776 ( 0.147 -0.255 -0.000) 0.294 3.952 ( -8.243 14.278 -0.000) 16.486 5.599 ( 0.081 -0.141 -0.000) 0.162 5.936 ( 1.677 -2.905 0.000) 3.354 6.340 ( -1.193 2.066 0.000) 2.386 6.733 ( 0.270 -0.468 -0.000) 0.540 7.100 ( -0.014 0.025 -0.000) 0.029 9.225 ( -0.173 0.299 -0.000) 0.345 9.919 ( 1.324 -2.293 -0.000) 2.648 10.453 ( 2.062 -3.572 0.000) 4.125 12.178 ( -2.230 3.863 0.000) 4.461 13.815 ( -0.760 1.316 0.000) 1.519 14.507 ( 1.841 -3.189 -0.000) 3.682 ======================= Grid point 33 (16/165) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 13.632 23.611 0.000) 27.264 2.101 ( 12.922 22.381 0.000) 25.843 3.403 ( 16.297 28.228 0.000) 32.595 3.554 ( 9.558 16.555 0.000) 19.116 4.328 ( 11.583 20.062 0.000) 23.165 5.484 ( -5.841 -10.117 0.000) 11.682 6.107 ( 2.048 3.548 0.000) 4.097 6.952 ( -0.214 -0.371 0.000) 0.428 7.017 ( -1.245 -2.156 0.000) 2.490 10.120 ( -5.034 -8.720 0.000) 10.069 10.369 ( -9.239 -16.003 0.000) 18.479 11.502 ( -9.243 -16.009 0.000) 18.485 12.030 ( -0.675 -1.170 0.000) 1.351 13.735 ( 6.106 10.576 0.000) 12.212 14.606 ( -2.338 -4.050 0.000) 4.677 ======================= Grid point 34 (17/165) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( 13.845 21.845 -1.446) 25.904 2.519 ( 13.141 18.344 -0.493) 22.571 3.636 ( 3.835 7.743 1.459) 8.763 4.116 ( 15.956 26.873 -4.929) 31.639 4.729 ( 15.861 15.177 1.489) 22.003 5.316 ( -3.621 -5.379 4.064) 7.652 6.184 ( 2.565 4.203 0.058) 4.924 6.925 ( -1.897 -1.780 1.592) 3.050 6.991 ( 0.263 -0.819 0.695) 1.106 9.910 ( -9.255 -9.294 0.103) 13.117 10.106 ( -6.823 -10.361 0.766) 12.430 11.183 ( -9.258 -17.426 0.442) 19.737 12.035 ( 0.578 2.918 -0.256) 2.986 13.886 ( 0.515 8.937 4.550) 10.042 14.525 ( -0.187 -7.705 -6.836) 10.302 ======================= Grid point 35 (18/165) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.607 ( 11.259 19.251 -2.354) 22.425 2.895 ( 12.367 14.965 -0.418) 19.418 3.750 ( 1.933 5.451 2.215) 6.193 4.425 ( -2.879 13.051 -10.923) 17.260 5.167 ( 20.984 10.267 7.311) 24.479 5.316 ( 4.597 4.073 4.726) 7.750 6.268 ( 2.250 4.467 0.104) 5.002 6.860 ( -3.115 -2.615 3.391) 5.295 7.010 ( 1.908 0.681 0.004) 2.026 9.648 ( -11.088 -8.443 -0.143) 13.937 9.939 ( -3.336 -6.439 1.166) 7.345 10.862 ( -9.150 -16.429 -0.047) 18.805 12.102 ( 2.064 5.693 -0.307) 6.063 13.930 ( -4.097 6.789 7.192) 10.705 14.461 ( 2.378 -8.949 -10.071) 13.680 ======================= Grid point 36 (19/165) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.929 ( 6.215 16.173 -2.747) 17.542 3.216 ( 10.641 10.723 0.372) 15.111 3.799 ( 0.221 0.751 1.266) 1.488 4.381 ( -12.622 11.182 -6.059) 17.918 5.464 ( 7.440 3.419 4.430) 9.309 5.587 ( 16.728 6.135 3.357) 18.131 6.340 ( 1.179 4.290 0.133) 4.451 6.780 ( -2.772 -2.960 2.750) 4.900 7.059 ( 2.146 1.707 0.108) 2.744 9.401 ( -9.151 -6.113 -0.238) 11.007 9.867 ( 0.321 -3.615 1.238) 3.834 10.573 ( -7.140 -13.820 -0.684) 15.570 12.198 ( 1.350 7.121 -0.240) 7.251 13.900 ( -4.888 3.788 5.850) 8.513 14.431 ( 3.276 -7.479 -8.022) 11.446 ======================= Grid point 37 (20/165) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.113 ( -1.575 12.821 -1.455) 12.999 3.437 ( 6.602 2.934 0.893) 7.280 3.778 ( -1.063 -2.067 -0.324) 2.347 4.293 ( -12.907 16.906 -1.350) 21.313 5.577 ( 3.034 0.945 1.038) 3.343 5.824 ( 8.447 -1.897 1.468) 8.781 6.385 ( -0.637 3.624 0.065) 3.680 6.723 ( -0.647 -2.274 1.000) 2.567 7.101 ( 0.648 1.385 0.085) 1.531 9.248 ( -3.502 -2.339 -0.109) 4.213 9.864 ( 2.014 -2.397 0.669) 3.202 10.382 ( -1.137 -9.414 -0.530) 9.498 12.267 ( -1.618 6.799 -0.100) 6.989 13.861 ( -2.824 2.421 2.131) 4.287 14.421 ( 3.199 -5.946 -2.913) 7.353 ======================= Grid point 49 (21/165) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.606 ( 11.647 20.174 0.000) 23.295 2.867 ( 10.115 17.520 0.000) 20.231 3.758 ( 2.482 4.300 0.000) 4.965 4.547 ( 8.787 15.219 0.000) 17.573 5.003 ( 7.825 13.553 0.000) 15.650 5.299 ( 2.816 4.877 0.000) 5.632 6.271 ( 2.669 4.623 0.000) 5.338 6.875 ( -2.058 -3.564 0.000) 4.115 6.996 ( 0.874 1.513 0.000) 1.747 9.704 ( -6.738 -11.671 0.000) 13.476 9.936 ( -4.052 -7.018 0.000) 8.103 10.854 ( -9.485 -16.429 0.000) 18.971 12.113 ( 3.013 5.220 0.000) 6.027 14.024 ( 2.790 4.832 0.000) 5.580 14.372 ( -4.268 -7.392 0.000) 8.535 ======================= Grid point 50 (22/165) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.958 ( 8.993 16.333 -1.292) 18.690 3.188 ( 8.584 15.168 0.519) 17.436 3.793 ( -0.044 -0.992 0.301) 1.038 4.684 ( -6.366 13.718 -5.115) 15.965 5.279 ( 14.174 3.240 6.325) 15.855 5.473 ( 7.169 9.290 -0.483) 11.745 6.357 ( 2.076 4.513 0.045) 4.967 6.793 ( -2.830 -4.182 1.125) 5.174 7.045 ( 2.086 2.846 0.078) 3.530 9.474 ( -7.894 -9.239 -0.098) 12.152 9.839 ( -1.296 -3.663 0.473) 3.914 10.553 ( -7.774 -15.168 -0.218) 17.045 12.231 ( 3.250 7.419 -0.143) 8.101 14.046 ( -6.251 5.094 6.347) 10.262 14.280 ( 3.830 -9.338 -7.217) 12.408 ======================= Grid point 51 (23/165) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.221 ( 5.096 13.280 -2.668) 14.473 3.414 ( 2.720 9.680 2.877) 10.459 3.759 ( -0.149 -3.761 -0.927) 3.876 4.678 ( -11.565 18.021 -2.736) 21.587 5.494 ( 8.940 -0.002 4.126) 9.846 5.658 ( 7.933 0.759 -0.434) 7.981 6.423 ( 0.706 4.115 0.043) 4.176 6.712 ( -1.720 -3.981 0.903) 4.429 7.105 ( 1.317 2.847 0.144) 3.140 9.287 ( -5.200 -5.443 -0.098) 7.528 9.818 ( 1.190 -1.134 0.603) 1.751 10.315 ( -3.911 -12.673 -0.467) 13.271 12.346 ( 1.004 7.693 -0.160) 7.760 13.964 ( -6.377 2.819 3.954) 8.015 14.287 ( 5.142 -7.100 -4.615) 9.907 ======================= Grid point 52 (24/165) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.353 ( -6.342 10.985 0.000) 12.685 3.460 ( -0.223 0.386 -0.000) 0.446 3.742 ( 0.990 -1.714 -0.000) 1.979 4.666 ( -11.716 20.293 -0.000) 23.432 5.570 ( 0.925 -1.601 0.000) 1.849 5.731 ( 4.267 -7.391 -0.000) 8.534 6.451 ( -1.775 3.074 0.000) 3.549 6.675 ( 1.469 -2.545 0.000) 2.938 7.132 ( -0.961 1.665 -0.000) 1.922 9.214 ( 0.710 -1.230 -0.000) 1.420 9.831 ( 0.470 -0.814 -0.000) 0.940 10.211 ( 4.609 -7.984 0.000) 9.219 12.394 ( -3.364 5.826 0.000) 6.728 13.920 ( -2.261 3.916 0.000) 4.522 14.297 ( 3.935 -6.815 -0.000) 7.869 ======================= Grid point 66 (25/165) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.231 ( 6.886 11.927 0.000) 13.772 3.463 ( 7.000 12.125 0.000) 14.000 3.733 ( -2.567 -4.446 0.000) 5.134 4.923 ( 5.520 9.560 0.000) 11.039 5.349 ( 2.840 4.919 0.000) 5.680 5.605 ( 2.116 3.664 0.000) 4.231 6.438 ( 2.165 3.750 0.000) 4.331 6.706 ( -2.580 -4.469 0.000) 5.161 7.109 ( 1.898 3.287 0.000) 3.795 9.306 ( -4.396 -7.614 0.000) 8.792 9.803 ( 0.008 0.014 0.000) 0.016 10.283 ( -7.184 -12.443 0.000) 14.368 12.375 ( 3.986 6.904 0.000) 7.972 14.111 ( -2.812 -4.871 0.000) 5.624 14.129 ( 0.352 0.609 0.000) 0.704 ======================= Grid point 67 (26/165) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.428 ( 5.060 8.130 -1.525) 9.697 3.570 ( -6.693 4.718 3.147) 8.772 3.690 ( 3.576 -2.141 -1.740) 4.516 5.030 ( -7.514 17.158 -0.952) 18.755 5.479 ( 9.142 -1.130 2.135) 9.455 5.606 ( -0.290 -6.015 -1.035) 6.110 6.497 ( 0.393 3.538 -0.013) 3.559 6.634 ( -0.686 -3.888 0.139) 3.951 7.157 ( 0.382 2.172 0.030) 2.206 9.199 ( -1.517 -3.332 -0.013) 3.661 9.831 ( 0.933 2.656 0.160) 2.820 10.090 ( -1.553 -10.290 -0.147) 10.407 12.476 ( 0.386 5.152 -0.036) 5.167 14.014 ( -4.730 2.613 1.340) 5.568 14.163 ( 4.277 -5.513 -1.416) 7.120 ======================= Grid point 82 (27/165) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.549 ( -2.299 -3.982 0.000) 4.598 3.549 ( 2.299 3.982 0.000) 4.598 3.696 ( -0.000 -0.000 0.000) 0.000 5.255 ( -0.000 -0.000 0.000) 0.000 5.478 ( -1.589 -2.751 0.000) 3.177 5.478 ( 1.589 2.751 0.000) 3.177 6.564 ( -1.703 -2.949 0.000) 3.406 6.564 ( 1.703 2.949 0.000) 3.406 7.179 ( -0.000 -0.000 0.000) 0.000 9.166 ( -0.000 -0.000 0.000) 0.000 9.923 ( -3.387 -5.866 0.000) 6.773 9.923 ( 3.387 5.866 0.000) 6.773 12.528 ( -0.000 -0.000 0.000) 0.000 14.074 ( -1.873 -3.244 0.000) 3.746 14.074 ( 1.873 3.244 0.000) 3.746 ======================= Grid point 241 (28/165) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 0.000 -0.000 32.295) 32.295 0.693 ( 0.000 0.000 32.295) 32.295 1.105 ( -0.000 -0.000 51.856) 51.856 3.162 ( -0.000 -0.000 -6.771) 6.771 3.162 ( -0.000 0.000 -6.771) 6.771 5.831 ( -0.000 -0.000 -17.603) 17.603 5.968 ( 0.000 -0.000 -0.787) 0.787 5.968 ( 0.000 0.000 -0.787) 0.787 9.234 ( 0.000 0.000 4.692) 4.692 10.448 ( -0.000 -0.000 2.092) 2.092 10.448 ( 0.000 0.000 2.092) 2.092 12.020 ( 0.000 -0.000 -1.631) 1.631 12.020 ( 0.000 0.000 -1.631) 1.631 12.453 ( -0.000 -0.000 -1.211) 1.211 15.578 ( -0.000 0.000 0.784) 0.784 ======================= Grid point 242 (29/165) ======================= q-point: ( 0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 10.130 5.849 25.615) 28.160 0.815 ( 14.351 8.285 23.538) 28.786 1.612 ( 33.777 19.501 36.171) 53.193 3.203 ( 2.828 1.632 -5.706) 6.574 3.270 ( 10.217 5.899 -7.332) 13.890 5.786 ( -3.329 -1.922 -16.241) 16.689 5.979 ( 0.923 0.533 -0.781) 1.321 6.252 ( 17.829 10.293 -16.130) 26.153 8.073 ( -43.818 -25.298 31.898) 59.812 10.443 ( -1.591 -0.919 2.561) 3.152 11.229 ( 5.951 3.436 -19.153) 20.349 11.984 ( -2.114 -1.220 -2.034) 3.177 12.113 ( 6.695 3.865 -10.151) 12.760 12.737 ( 27.288 15.755 -4.071) 31.771 15.129 ( -26.719 -15.426 20.079) 36.810 ======================= Grid point 243 (30/165) ======================= q-point: ( 0.13 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 17.280 9.976 15.396) 25.202 1.278 ( 24.054 13.888 7.204) 28.694 2.406 ( 35.461 20.473 21.684) 46.334 3.288 ( 4.683 2.704 -4.258) 6.883 3.600 ( 18.820 10.866 -6.407) 22.656 5.693 ( -4.683 -2.703 -11.799) 12.979 6.009 ( 1.841 1.063 -0.863) 2.295 6.599 ( 12.567 7.256 -16.441) 21.929 7.436 ( -17.800 -10.277 14.617) 25.221 10.368 ( -5.236 -3.023 2.246) 6.450 11.006 ( -16.666 -9.622 -0.705) 19.257 11.937 ( -1.817 -1.049 -1.698) 2.700 12.083 ( -8.153 -4.707 -8.253) 12.519 13.369 ( 23.708 13.688 -0.097) 27.376 14.664 ( -14.592 -8.424 10.069) 19.628 ======================= Grid point 244 (31/165) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 19.303 11.145 8.397) 23.819 1.817 ( 23.358 13.486 1.277) 27.002 3.142 ( 29.251 16.888 5.677) 34.250 3.409 ( 6.085 3.513 -2.403) 7.426 4.092 ( 24.663 14.239 -2.066) 28.553 5.595 ( -3.608 -2.083 -3.932) 5.729 6.061 ( 2.723 1.572 -1.009) 3.302 6.815 ( 6.843 3.951 -10.028) 12.767 7.160 ( -8.047 -4.646 3.471) 9.919 10.203 ( -9.545 -5.511 1.352) 11.104 10.623 ( -16.471 -9.510 4.509) 19.546 11.809 ( -15.334 -8.853 -4.718) 18.324 11.915 ( 0.115 0.066 -0.872) 0.882 13.765 ( 12.314 7.110 9.643) 17.181 14.440 ( -6.329 -3.654 -5.633) 9.227 ======================= Grid point 245 (32/165) ======================= q-point: ( 0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 18.489 10.674 3.285) 21.600 2.306 ( 20.183 11.653 -1.494) 23.353 3.553 ( 6.532 3.772 -0.252) 7.547 3.678 ( 18.124 10.464 -8.446) 22.567 4.670 ( 25.791 14.890 2.558) 29.890 5.556 ( 0.836 0.483 5.792) 5.872 6.129 ( 3.272 1.889 -1.156) 3.952 6.904 ( 1.149 0.663 -5.527) 5.684 7.052 ( -1.929 -1.114 0.136) 2.232 9.950 ( -12.654 -7.306 0.586) 14.624 10.295 ( -12.512 -7.224 4.307) 15.076 11.432 ( -17.775 -10.263 -3.196) 20.773 11.944 ( 2.290 1.322 -0.224) 2.653 13.947 ( 4.434 2.560 14.902) 15.757 14.350 ( -2.094 -1.209 -14.630) 14.828 ======================= Grid point 246 (33/165) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( 15.613 9.014 -0.823) 18.047 2.722 ( 17.179 9.918 -4.030) 20.241 3.692 ( 5.623 3.246 1.845) 6.750 3.945 ( 5.919 3.417 -12.099) 13.896 5.177 ( 18.033 10.411 1.759) 20.897 5.664 ( 9.261 5.347 13.166) 16.961 6.202 ( 3.169 1.830 -1.250) 3.867 6.896 ( -1.303 -0.752 -4.039) 4.310 7.039 ( 0.135 0.078 1.447) 1.455 9.659 ( -12.813 -7.397 0.443) 14.801 10.072 ( -7.353 -4.245 2.005) 8.723 11.037 ( -17.028 -9.831 -2.785) 19.858 12.009 ( 3.305 1.908 -0.133) 3.819 13.980 ( -1.026 -0.592 11.780) 11.840 14.340 ( 1.105 0.638 -13.080) 13.142 ======================= Grid point 247 (34/165) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.621 ( 11.123 6.422 -3.767) 13.385 3.083 ( 15.221 8.788 -6.659) 18.795 3.794 ( 3.253 1.878 3.370) 5.046 3.965 ( -3.329 -1.922 -7.199) 8.161 5.466 ( 8.746 5.049 0.794) 10.130 5.919 ( 11.020 6.362 12.935) 18.145 6.265 ( 2.266 1.308 -1.316) 2.928 6.850 ( -2.730 -1.576 -0.718) 3.233 7.053 ( 0.985 0.569 0.232) 1.161 9.403 ( -9.490 -5.479 0.831) 10.990 9.963 ( -2.627 -1.517 -0.164) 3.038 10.692 ( -13.219 -7.632 -2.874) 15.532 12.080 ( 2.780 1.605 -0.415) 3.237 13.925 ( -3.398 -1.962 5.381) 6.659 14.391 ( 3.279 1.893 -6.732) 7.724 ======================= Grid point 248 (35/165) ======================= q-point: ( 0.47 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.808 ( 5.425 3.132 -4.897) 7.951 3.397 ( 11.859 6.847 -9.912) 16.905 3.829 ( -0.252 -0.145 3.764) 3.775 3.842 ( -6.045 -3.490 -0.201) 6.983 5.593 ( 2.659 1.535 0.550) 3.119 6.072 ( 1.674 0.966 9.697) 9.888 6.299 ( 0.721 0.416 -1.407) 1.634 6.786 ( -2.686 -1.551 1.480) 3.436 7.072 ( 0.381 0.220 -1.569) 1.630 9.256 ( -3.345 -1.931 1.325) 4.083 9.930 ( -1.103 -0.637 -1.739) 2.156 10.482 ( -4.537 -2.619 -2.669) 5.880 12.125 ( 1.084 0.626 -0.682) 1.425 13.845 ( -3.504 -2.023 1.628) 4.362 14.482 ( 4.799 2.771 -1.940) 5.871 ======================= Grid point 249 (36/165) ======================= q-point: (-0.47 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.857 ( -1.146 -0.661 -3.532) 3.771 3.445 ( -8.933 -5.157 -7.145) 12.547 3.781 ( -3.842 -2.218 2.474) 5.079 3.883 ( 11.266 6.504 -0.562) 13.021 5.579 ( -4.107 -2.371 0.200) 4.746 5.979 ( -9.913 -5.723 6.831) 13.330 6.296 ( -0.996 -0.575 -1.507) 1.896 6.736 ( -1.705 -0.984 0.925) 2.175 7.062 ( -1.271 -0.734 -2.968) 3.311 9.261 ( 3.783 2.184 1.503) 4.619 9.896 ( -1.526 -0.881 -2.797) 3.306 10.509 ( 6.421 3.707 -1.810) 7.632 12.125 ( -0.986 -0.569 -0.651) 1.312 13.776 ( -2.558 -1.477 -0.122) 2.956 14.601 ( 5.717 3.301 1.617) 6.797 ======================= Grid point 250 (37/165) ======================= q-point: (-0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.753 ( -8.223 -4.748 0.447) 9.506 3.158 ( -15.135 -8.738 -2.353) 17.634 3.668 ( -5.942 -3.430 -0.636) 6.890 4.181 ( 13.263 7.658 -4.411) 15.938 5.407 ( -11.256 -6.499 -0.672) 13.015 5.646 ( -18.997 -10.968 5.683) 22.659 6.257 ( -2.373 -1.370 -1.549) 3.147 6.712 ( -0.277 -0.160 -2.156) 2.180 7.020 ( -2.289 -1.321 -4.170) 4.937 9.414 ( 9.454 5.458 1.185) 10.980 9.895 ( 1.957 1.130 -2.197) 3.152 10.727 ( 12.202 7.045 -1.719) 14.195 12.085 ( -2.462 -1.421 -0.239) 2.853 13.731 ( -1.609 -0.929 -0.667) 1.974 14.730 ( 5.624 3.247 4.395) 7.841 ======================= Grid point 251 (38/165) ======================= q-point: (-0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( -14.574 -8.414 5.668) 17.757 2.790 ( -17.678 -10.206 -0.352) 20.416 3.530 ( -6.130 -3.539 -4.216) 8.239 4.369 ( -1.205 -0.696 -5.498) 5.671 5.081 ( -17.332 -10.007 0.014) 20.013 5.226 ( -13.814 -7.975 3.137) 16.256 6.194 ( -3.140 -1.813 -1.502) 3.925 6.734 ( 2.491 1.438 -5.224) 5.963 6.962 ( -2.905 -1.677 -5.702) 6.616 9.660 ( 11.997 6.927 0.483) 13.862 9.997 ( 7.317 4.224 -0.031) 8.449 11.028 ( 14.291 8.251 -2.935) 16.761 12.026 ( -2.579 -1.489 0.433) 3.009 13.696 ( -1.824 -1.053 -0.264) 2.122 14.844 ( 4.387 2.533 6.306) 8.088 ======================= Grid point 252 (39/165) ======================= q-point: (-0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.119 ( -18.475 -10.666 10.530) 23.790 2.365 ( -20.381 -11.767 0.932) 23.552 3.400 ( -5.408 -3.122 -6.561) 9.058 3.968 ( -30.663 -17.703 1.205) 35.427 4.645 ( -21.434 -12.375 0.390) 24.752 5.203 ( 8.359 4.826 -5.118) 10.925 6.121 ( -3.220 -1.859 -1.376) 3.965 6.830 ( 5.601 3.234 -5.775) 8.670 6.887 ( -3.396 -1.961 -7.878) 8.800 9.926 ( 11.283 6.514 -0.238) 13.030 10.227 ( 13.293 7.674 2.947) 15.629 11.353 ( 14.473 8.356 -5.411) 17.567 11.980 ( -1.269 -0.733 1.028) 1.790 13.633 ( -4.250 -2.454 0.786) 4.970 14.921 ( 2.440 1.408 7.389) 7.908 ======================= Grid point 253 (40/165) ======================= q-point: (-0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( -19.473 -11.243 15.178) 27.129 1.872 ( -23.753 -13.714 1.705) 27.480 3.184 ( -37.480 -21.639 10.417) 44.514 3.291 ( -4.322 -2.495 -7.563) 9.062 4.146 ( -22.535 -13.011 -1.929) 26.093 5.431 ( 10.503 6.064 -10.096) 15.780 6.055 ( -2.677 -1.546 -1.203) 3.318 6.757 ( -6.946 -4.010 -12.718) 15.035 7.036 ( 11.486 6.631 0.295) 13.266 10.150 ( 8.554 4.938 -0.460) 9.888 10.589 ( 18.796 10.852 4.979) 22.268 11.665 ( 13.147 7.590 -8.703) 17.499 11.973 ( 0.517 0.299 1.082) 1.236 13.485 ( -9.464 -5.464 1.649) 11.052 14.957 ( 1.027 0.593 8.471) 8.554 ======================= Grid point 254 (41/165) ======================= q-point: (-0.13 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( -18.013 -10.400 20.568) 29.251 1.309 ( -26.041 -15.035 4.117) 30.350 2.342 ( -37.012 -21.369 22.678) 48.381 3.210 ( -2.872 -1.658 -7.763) 8.442 3.668 ( -19.496 -11.256 -4.004) 22.865 5.641 ( 7.924 4.575 -14.015) 16.737 6.004 ( -1.769 -1.021 -1.023) 2.285 6.556 ( -11.290 -6.518 -17.254) 21.625 7.378 ( 20.313 11.728 13.216) 26.923 10.307 ( 5.534 3.195 0.082) 6.391 11.035 ( 19.682 11.364 1.835) 22.801 11.919 ( 8.669 5.005 -12.337) 15.887 11.996 ( 1.356 0.783 0.401) 1.617 13.186 ( -17.769 -10.259 0.252) 20.520 14.997 ( 3.780 2.182 12.306) 13.057 ======================= Grid point 255 (42/165) ======================= q-point: (-0.07 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( -17.561 -10.139 18.516) 27.459 0.903 ( -13.795 -7.964 27.329) 31.632 1.565 ( -31.214 -18.022 37.477) 51.997 3.165 ( -1.092 -0.630 -7.468) 7.574 3.308 ( -11.888 -6.863 -5.659) 14.847 5.778 ( 4.240 2.448 -16.591) 17.299 5.976 ( -0.807 -0.466 -0.875) 1.278 6.241 ( -16.555 -9.558 -15.779) 24.787 8.062 ( 45.317 26.164 32.011) 61.342 10.402 ( 3.097 1.788 1.110) 3.744 11.288 ( -8.104 -4.679 -18.753) 20.958 11.999 ( -1.191 -0.688 -9.974) 10.068 12.022 ( 0.673 0.388 -0.681) 1.033 12.704 ( -21.764 -12.565 -2.120) 25.220 15.216 ( 17.638 10.183 17.769) 27.028 ======================= Grid point 257 (43/165) ======================= q-point: ( 0.07 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 4.193 22.072 18.124) 28.866 1.145 ( 12.678 23.751 9.943) 28.700 2.156 ( 23.319 34.145 26.044) 48.866 3.230 ( 4.899 2.377 -6.512) 8.489 3.522 ( 7.297 18.288 -5.397) 20.416 5.702 ( -2.028 -6.579 -14.121) 15.710 5.998 ( 1.114 1.527 -0.859) 2.077 6.501 ( 9.125 12.692 -17.858) 23.733 7.533 ( -11.843 -24.397 18.622) 32.898 10.371 ( -0.076 -5.394 1.270) 5.542 11.127 ( -11.174 -15.063 -2.368) 18.904 11.908 ( -2.750 -6.481 -3.757) 7.980 12.101 ( 1.850 -4.264 -8.180) 9.409 13.145 ( 19.481 20.740 -2.020) 28.526 14.898 ( -17.033 -5.793 14.432) 23.064 ======================= Grid point 258 (44/165) ======================= q-point: ( 0.13 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 10.631 21.500 12.677) 27.129 1.639 ( 17.534 22.108 2.031) 28.290 2.885 ( 25.593 27.854 12.026) 39.692 3.358 ( 5.890 5.011 -4.224) 8.812 3.904 ( 16.042 19.560 -3.465) 25.533 5.598 ( -2.066 -6.863 -8.208) 10.897 6.042 ( 1.908 2.304 -0.853) 3.111 6.739 ( 7.636 6.573 -12.833) 16.316 7.211 ( -6.815 -11.683 5.855) 14.738 10.273 ( -5.001 -6.407 1.086) 8.200 10.754 ( -13.512 -16.076 4.079) 21.393 11.771 ( -2.727 -14.331 -3.316) 14.960 12.022 ( -5.195 -1.358 -3.989) 6.689 13.606 ( 16.314 10.274 3.501) 19.595 14.609 ( -14.535 1.203 3.352) 14.965 ======================= Grid point 259 (45/165) ======================= q-point: ( 0.20 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( 12.872 20.508 7.036) 25.214 2.130 ( 17.302 18.002 -0.635) 24.976 3.467 ( 13.734 11.013 -3.209) 17.895 3.548 ( 10.727 15.763 -2.376) 19.215 4.421 ( 22.352 19.064 1.665) 29.425 5.521 ( 0.594 -5.262 0.503) 5.320 6.105 ( 2.510 3.041 -0.929) 4.051 6.875 ( 3.373 1.849 -7.107) 8.081 7.056 ( -1.942 -5.322 -0.128) 5.666 10.077 ( -10.202 -7.311 0.560) 12.563 10.398 ( -11.357 -13.124 4.867) 18.025 11.513 ( -8.888 -17.729 -2.893) 20.042 11.967 ( -1.863 2.843 -1.174) 3.596 13.892 ( 8.713 5.946 8.964) 13.843 14.423 ( -8.896 0.416 -6.675) 11.129 ======================= Grid point 260 (46/165) ======================= q-point: ( 0.27 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( 11.761 18.691 2.563) 22.232 2.562 ( 15.537 14.449 -2.746) 21.395 3.656 ( 5.214 6.267 -0.196) 8.155 3.895 ( 7.721 12.043 -12.080) 18.724 4.972 ( 20.985 15.725 3.324) 26.432 5.545 ( 7.051 -1.456 9.341) 11.794 6.181 ( 2.590 3.480 -1.029) 4.458 6.894 ( -0.053 -1.702 -5.063) 5.342 7.028 ( 0.918 -1.042 0.533) 1.488 9.806 ( -12.859 -7.638 0.309) 14.959 10.131 ( -7.378 -9.165 2.919) 12.123 11.163 ( -12.565 -15.994 -2.385) 20.478 12.001 ( 1.351 4.114 -0.226) 4.336 14.020 ( 0.211 4.728 13.074) 13.904 14.319 ( -1.637 -2.600 -13.418) 13.765 ======================= Grid point 261 (47/165) ======================= q-point: ( 0.33 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.568 ( 8.444 15.847 -1.084) 17.989 2.936 ( 13.894 12.032 -4.849) 19.009 3.780 ( 3.038 4.523 1.633) 5.688 4.023 ( -1.972 5.855 -10.269) 11.985 5.363 ( 11.138 8.540 0.940) 14.067 5.744 ( 14.569 2.691 13.148) 19.808 6.254 ( 1.938 3.469 -1.093) 4.121 6.863 ( -1.236 -2.608 -2.744) 3.982 7.041 ( 1.071 0.408 1.120) 1.603 9.525 ( -11.632 -6.510 0.485) 13.339 9.975 ( -2.895 -5.404 0.662) 6.166 10.807 ( -12.205 -13.151 -2.387) 18.100 12.075 ( 1.835 4.841 -0.204) 5.181 13.996 ( -5.563 1.651 8.193) 10.040 14.326 ( 4.379 -1.975 -9.432) 10.585 ======================= Grid point 262 (48/165) ======================= q-point: ( 0.40 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.808 ( 3.742 12.234 -3.511) 13.267 3.261 ( 12.213 9.190 -6.689) 16.684 3.829 ( -0.034 -0.611 1.706) 1.813 3.988 ( -7.948 7.018 -3.313) 11.108 5.549 ( 5.074 3.296 0.539) 6.075 5.981 ( 9.559 0.056 10.481) 14.186 6.308 ( 0.509 3.011 -1.120) 3.253 6.805 ( -2.082 -2.951 0.266) 3.621 7.068 ( 0.823 1.075 -0.368) 1.403 9.315 ( -6.817 -3.708 0.954) 7.819 9.918 ( 0.225 -2.944 -0.888) 3.083 10.527 ( -7.278 -8.952 -2.596) 11.826 12.143 ( 0.282 4.855 -0.516) 4.891 13.904 ( -5.334 -0.589 2.938) 6.118 14.403 ( 5.904 -0.505 -3.757) 7.016 ======================= Grid point 263 (49/165) ======================= q-point: ( 0.47 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.924 ( -2.069 8.359 -3.769) 9.401 3.459 ( 2.302 -1.203 -7.573) 8.006 3.799 ( 0.437 -0.316 2.063) 2.132 3.946 ( -6.616 12.305 0.261) 13.973 5.600 ( -0.526 -0.967 0.147) 1.111 6.024 ( -1.707 -5.559 7.541) 9.523 6.325 ( -1.440 2.052 -1.292) 2.820 6.749 ( -1.396 -2.063 1.144) 2.741 7.076 ( -0.825 0.317 -1.794) 2.000 9.240 ( 0.169 0.251 1.308) 1.342 9.894 ( -0.383 -2.859 -2.144) 3.594 10.431 ( 3.210 -2.681 -2.065) 4.664 12.170 ( -2.183 3.955 -0.662) 4.566 13.819 ( -3.822 -0.631 0.448) 3.899 14.509 ( 6.911 -0.117 0.041) 6.913 ======================= Grid point 265 (50/165) ======================= q-point: (-0.47 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.894 ( -8.828 4.059 -1.204) 9.791 3.305 ( -11.423 -7.794 -3.678) 14.309 3.769 ( -5.828 0.288 0.902) 5.904 4.097 ( 7.137 14.416 -3.170) 16.395 5.507 ( -7.241 -5.062 -0.533) 8.851 5.820 ( -13.105 -10.032 5.938) 17.540 6.301 ( -3.028 0.953 -1.455) 3.492 6.720 ( -0.622 -0.557 -0.631) 1.046 7.047 ( -2.243 -0.769 -3.090) 3.895 9.324 ( 6.906 4.148 1.249) 8.152 9.866 ( 0.872 -1.909 -2.512) 3.273 10.564 ( 11.868 1.696 -1.386) 12.069 12.146 ( -4.215 2.416 -0.418) 4.876 13.766 ( -2.551 0.705 -0.786) 2.760 14.628 ( 7.593 -0.798 3.087) 8.235 ======================= Grid point 266 (51/165) ======================= q-point: (-0.40 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.704 ( -15.521 -0.663 3.412) 15.906 2.992 ( -16.290 -7.725 -1.510) 18.092 3.648 ( -8.492 0.913 -2.555) 8.915 4.347 ( 6.180 8.575 -5.651) 11.986 5.259 ( -14.154 -8.601 -0.914) 16.588 5.431 ( -19.099 -9.909 5.548) 22.220 6.246 ( -3.982 0.124 -1.436) 4.235 6.722 ( 0.750 1.241 -3.870) 4.133 6.995 ( -2.649 -1.182 -4.296) 5.184 9.533 ( 11.113 6.656 0.759) 12.976 9.910 ( 5.511 0.563 -1.215) 5.672 10.825 ( 15.810 2.966 -1.739) 16.179 12.085 ( -4.733 1.069 0.096) 4.853 13.742 ( -2.473 2.376 -1.062) 3.590 14.741 ( 7.480 -2.461 5.364) 9.528 ======================= Grid point 267 (52/165) ======================= q-point: (-0.33 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.374 ( -20.342 -4.412 8.014) 22.304 2.615 ( -19.932 -7.332 0.008) 21.238 3.514 ( -8.632 1.447 -5.468) 10.320 4.278 ( -19.647 -8.390 -5.135) 21.973 4.892 ( -19.767 -8.883 3.337) 21.926 5.168 ( -1.494 1.895 -1.197) 2.694 6.174 ( -4.300 -0.344 -1.292) 4.503 6.778 ( 3.740 2.884 -5.793) 7.474 6.935 ( -3.398 -0.908 -6.047) 6.996 9.799 ( 11.902 7.114 0.054) 13.866 10.069 ( 11.364 3.176 1.398) 11.882 11.133 ( 17.228 2.657 -3.202) 17.724 12.022 ( -3.463 0.740 0.479) 3.573 13.716 ( -4.439 3.447 -0.392) 5.634 14.824 ( 6.510 -4.846 6.608) 10.466 ======================= Grid point 268 (53/165) ======================= q-point: (-0.27 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( -22.486 -6.343 12.066) 26.295 2.177 ( -23.962 -7.342 0.883) 25.077 3.387 ( -8.414 0.818 -6.677) 10.772 3.659 ( -36.024 -12.276 2.943) 38.171 4.430 ( -23.878 -9.171 0.360) 25.581 5.319 ( 9.525 6.473 -6.382) 13.166 6.100 ( -3.906 -0.453 -1.106) 4.084 6.839 ( -4.484 -0.910 -9.471) 10.519 6.926 ( 7.008 4.583 -3.416) 9.043 10.049 ( 9.999 5.802 -0.428) 11.568 10.354 ( 17.674 5.236 4.340) 18.937 11.444 ( 17.018 1.615 -5.204) 17.869 11.994 ( -1.045 1.581 0.058) 1.896 13.642 ( -9.059 3.654 0.850) 9.805 14.862 ( 5.273 -7.607 7.015) 11.614 ======================= Grid point 269 (54/165) ======================= q-point: (-0.20 0.07 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( -22.153 -7.140 16.199) 28.357 1.669 ( -28.115 -6.728 1.581) 28.952 2.877 ( -40.412 -8.214 13.461) 43.379 3.300 ( -7.198 2.676 -6.649) 10.158 3.942 ( -23.808 -7.255 -2.743) 25.040 5.537 ( 9.279 4.516 -10.648) 14.828 6.039 ( -2.973 -0.210 -0.953) 3.129 6.709 ( -9.704 -0.513 -13.946) 16.997 7.157 ( 14.514 5.183 4.457) 16.043 10.241 ( 7.167 3.936 -0.041) 8.177 10.746 ( 22.285 4.662 4.827) 23.274 11.721 ( 14.243 0.492 -6.163) 15.527 12.021 ( 1.651 3.055 -2.342) 4.188 13.466 ( -16.653 3.884 1.330) 17.151 14.862 ( 5.697 -10.346 8.197) 14.377 ======================= Grid point 274 (55/165) ======================= q-point: ( 0.13 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.862 ( 9.282 23.381 11.205) 27.538 2.088 ( 11.558 23.191 -0.141) 25.912 3.393 ( 9.837 15.696 -3.304) 18.816 3.544 ( 11.757 22.076 -0.839) 25.026 4.326 ( 12.732 23.157 1.120) 26.450 5.437 ( 0.825 -9.432 -4.206) 10.360 6.098 ( 2.192 3.498 -0.798) 4.204 6.841 ( 3.442 3.632 -8.891) 10.202 7.010 ( -0.675 -8.451 -1.267) 8.573 10.123 ( -4.231 -9.257 -0.113) 10.179 10.419 ( -8.612 -17.306 5.117) 19.997 11.467 ( -7.099 -16.206 -3.329) 18.003 12.009 ( -0.605 0.175 -1.528) 1.653 13.761 ( 12.226 5.682 1.873) 13.612 14.647 ( -14.308 1.786 3.443) 14.824 ======================= Grid point 275 (56/165) ======================= q-point: ( 0.20 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( 10.095 22.465 6.991) 25.602 2.492 ( 12.082 18.978 -1.584) 22.553 3.613 ( 6.865 6.325 -3.932) 10.128 3.948 ( 6.213 22.345 -10.180) 25.329 4.805 ( 18.359 19.824 5.566) 27.587 5.404 ( 5.058 -6.264 3.597) 8.818 6.177 ( 2.540 4.198 -0.770) 4.967 6.870 ( 0.314 -2.564 -5.865) 6.408 6.987 ( 2.408 -1.234 -1.634) 3.161 9.916 ( -9.257 -9.501 0.020) 13.265 10.143 ( -6.655 -12.427 3.121) 14.438 11.170 ( -8.780 -17.358 -1.807) 19.536 12.026 ( 0.686 3.612 -0.457) 3.704 13.979 ( 9.010 2.620 2.761) 9.781 14.429 ( -12.530 0.093 -0.950) 12.566 ======================= Grid point 276 (57/165) ======================= q-point: ( 0.27 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.614 ( 7.885 19.883 3.123) 21.616 2.861 ( 11.446 16.449 -2.651) 20.214 3.754 ( 4.256 3.016 -2.186) 5.656 4.164 ( -1.933 16.017 -11.939) 20.071 5.261 ( 13.897 13.715 2.927) 19.744 5.506 ( 12.931 -2.376 10.240) 16.665 6.260 ( 2.185 4.461 -0.851) 5.040 6.844 ( -0.040 -3.310 -4.436) 5.535 7.021 ( 1.895 0.510 0.605) 2.054 9.650 ( -11.213 -8.560 0.142) 14.107 9.961 ( -3.290 -7.950 0.940) 8.655 10.847 ( -9.840 -16.136 -1.334) 18.947 12.098 ( 1.998 5.986 0.020) 6.310 14.109 ( 1.069 3.768 8.375) 9.246 14.248 ( -4.452 -4.344 -8.588) 10.604 ======================= Grid point 277 (58/165) ======================= q-point: ( 0.33 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.891 ( 4.108 16.383 -0.530) 16.898 3.189 ( 9.544 14.145 -2.814) 17.295 3.806 ( 1.274 -1.893 -0.970) 2.480 4.228 ( -7.417 15.178 -6.916) 18.254 5.498 ( 5.603 5.101 0.477) 7.592 5.763 ( 15.505 -0.772 10.142) 18.544 6.331 ( 1.111 4.252 -0.938) 4.494 6.798 ( -1.149 -3.995 -1.584) 4.448 7.063 ( 1.541 1.920 0.625) 2.540 9.403 ( -8.902 -6.145 0.398) 10.824 9.877 ( 0.143 -4.395 -0.335) 4.410 10.548 ( -8.021 -13.330 -1.632) 15.643 12.193 ( 1.148 7.165 -0.169) 7.258 14.023 ( -8.888 0.723 3.955) 9.755 14.275 ( 7.297 -2.931 -4.663) 9.142 ======================= Grid point 278 (59/165) ======================= q-point: ( 0.40 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.065 ( -0.891 13.566 -2.556) 13.834 3.418 ( 3.897 6.322 -3.023) 8.018 3.784 ( 0.336 -2.450 0.847) 2.614 4.236 ( -9.648 17.271 -3.179) 20.036 5.585 ( 1.654 0.250 -0.047) 1.674 5.927 ( 6.737 -5.463 7.158) 11.246 6.373 ( -0.786 3.539 -1.078) 3.782 6.740 ( -0.840 -3.543 0.189) 3.646 7.096 ( -0.189 1.851 -0.145) 1.866 9.256 ( -3.110 -2.463 0.754) 4.038 9.859 ( 0.941 -2.832 -1.060) 3.167 10.356 ( -0.876 -8.575 -1.869) 8.820 12.260 ( -1.652 6.873 -0.494) 7.085 13.898 ( -6.050 0.077 1.018) 6.135 14.374 ( 7.454 -2.525 -1.122) 7.950 ======================= Grid point 279 (60/165) ======================= q-point: (-0.53 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.113 ( -7.920 10.623 -1.427) 13.327 3.392 ( -6.633 -4.561 -3.375) 8.729 3.802 ( 1.203 0.141 2.014) 2.350 4.273 ( -6.363 19.834 -3.076) 21.056 5.551 ( -3.575 -4.217 -0.894) 5.600 5.876 ( -4.276 -9.095 5.634) 11.521 6.370 ( -2.975 2.415 -1.256) 4.033 6.711 ( 0.461 -1.764 -0.155) 1.830 7.086 ( -2.473 0.655 -1.218) 2.833 9.260 ( 4.064 1.567 0.885) 4.445 9.834 ( -0.081 -2.857 -1.914) 3.440 10.376 ( 9.396 -3.042 -1.139) 9.942 12.263 ( -4.891 5.073 -0.425) 7.060 13.828 ( -3.366 1.752 -0.713) 3.861 14.474 ( 7.877 -3.562 1.704) 8.811 ======================= Grid point 280 (61/165) ======================= q-point: (-0.47 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.990 ( -15.605 4.735 2.676) 16.525 3.177 ( -12.702 -4.572 -3.133) 13.859 3.774 ( -4.277 -0.078 -0.611) 4.321 4.404 ( -0.366 16.117 -4.816) 16.825 5.380 ( -9.672 -7.845 -1.092) 12.501 5.627 ( -13.988 -8.633 5.588) 17.361 6.325 ( -4.357 1.318 -1.274) 4.727 6.719 ( 1.107 0.547 -2.363) 2.666 7.035 ( -3.301 -0.279 -2.346) 4.059 9.411 ( 9.916 4.496 0.679) 10.909 9.833 ( 2.974 -1.332 -1.745) 3.696 10.573 ( 15.161 -0.550 -0.700) 15.187 12.201 ( -6.633 2.679 0.011) 7.154 13.814 ( -2.076 4.428 -1.995) 5.282 14.565 ( 8.174 -5.704 4.211) 10.820 ======================= Grid point 281 (62/165) ======================= q-point: (-0.40 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.699 ( -20.571 -0.758 5.948) 21.427 2.882 ( -17.987 -3.145 -1.329) 18.308 3.679 ( -7.586 1.798 -3.989) 8.758 4.462 ( -8.074 1.303 -9.963) 12.890 5.115 ( -13.548 -3.838 5.930) 15.279 5.302 ( -14.131 -3.126 2.197) 14.639 6.255 ( -4.960 0.575 -1.119) 5.117 6.758 ( 1.991 2.318 -4.949) 5.817 6.981 ( -2.852 -0.105 -3.316) 4.376 9.655 ( 12.662 5.208 0.265) 13.693 9.921 ( 8.093 0.651 -0.167) 8.121 10.850 ( 17.600 0.017 -1.174) 17.639 12.109 ( -5.915 0.988 0.303) 6.004 13.830 ( -2.941 6.698 -2.191) 7.636 14.632 ( 7.926 -8.540 5.625) 12.938 ======================= Grid point 282 (63/165) ======================= q-point: (-0.33 0.13 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( -23.684 -2.957 8.756) 25.423 2.515 ( -22.046 -3.109 -0.315) 22.266 3.560 ( -9.221 2.677 -5.571) 11.101 4.096 ( -26.829 -9.089 -7.898) 29.407 4.770 ( -23.590 -2.712 6.110) 24.519 5.262 ( 4.175 6.795 -0.858) 8.022 6.174 ( -4.916 0.156 -0.894) 4.999 6.833 ( 3.693 2.425 -6.025) 7.471 6.940 ( -2.474 1.614 -4.421) 5.317 9.912 ( 12.235 3.637 -0.205) 12.766 10.119 ( 13.972 1.971 2.625) 14.352 11.154 ( 18.269 0.382 -2.293) 18.416 12.036 ( -3.229 0.294 -0.110) 3.244 13.828 ( -6.087 7.693 -0.800) 9.843 14.662 ( 6.977 -11.328 5.264) 14.308 ======================= Grid point 290 (64/165) ======================= q-point: ( 0.20 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.666 ( 8.700 19.647 5.309) 22.134 2.856 ( 9.962 18.254 -0.640) 20.805 3.713 ( 4.325 3.829 -4.237) 7.164 4.366 ( -0.012 19.323 -13.436) 23.535 5.153 ( 14.627 13.720 10.316) 22.552 5.319 ( 6.432 0.327 1.939) 6.725 6.262 ( 2.737 4.486 -0.840) 5.322 6.805 ( 0.635 -3.540 -5.170) 6.298 6.993 ( 2.277 1.419 -1.329) 2.994 9.708 ( -6.924 -11.719 0.059) 13.612 9.938 ( -3.616 -8.470 0.536) 9.225 10.846 ( -9.183 -15.945 -0.742) 18.415 12.115 ( 2.843 5.607 0.228) 6.291 13.987 ( 9.262 -1.579 -2.562) 9.739 14.427 ( -13.778 -0.285 4.149) 14.392 ======================= Grid point 291 (65/165) ======================= q-point: ( 0.27 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.960 ( 5.961 15.601 1.073) 16.735 3.198 ( 9.420 17.648 1.117) 20.036 3.766 ( 0.801 -1.428 -2.924) 3.352 4.503 ( -4.573 18.092 -10.310) 21.319 5.443 ( 9.505 -1.339 4.419) 10.567 5.501 ( 11.774 7.982 5.950) 15.419 6.347 ( 2.077 4.425 -0.896) 4.970 6.771 ( -0.484 -4.118 -2.888) 5.053 7.052 ( 2.398 2.639 0.242) 3.574 9.475 ( -7.990 -9.272 0.036) 12.240 9.838 ( -0.812 -4.513 -0.490) 4.612 10.547 ( -8.431 -14.716 -0.428) 16.966 12.231 ( 2.946 7.540 0.214) 8.098 14.108 ( 8.016 -4.287 -5.287) 10.516 14.209 ( -11.679 1.004 5.345) 12.883 ======================= Grid point 292 (66/165) ======================= q-point: ( 0.33 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.173 ( 3.288 12.582 -2.016) 13.160 3.472 ( 2.753 14.146 3.101) 14.741 3.736 ( 0.755 -4.587 -1.390) 4.852 4.575 ( -8.338 19.628 -6.383) 22.260 5.552 ( 3.603 0.393 0.845) 3.721 5.714 ( 10.924 -4.306 5.316) 12.889 6.413 ( 0.620 4.082 -0.978) 4.243 6.714 ( -0.845 -4.429 -0.788) 4.577 7.113 ( 1.145 3.043 0.655) 3.316 9.288 ( -5.006 -5.565 0.147) 7.487 9.817 ( 1.324 -1.479 -0.640) 2.086 10.299 ( -4.587 -12.110 -0.896) 12.981 12.341 ( 0.760 7.729 -0.182) 7.768 14.022 ( -8.216 -0.555 0.247) 8.239 14.220 ( 7.033 -2.854 -0.384) 7.600 ======================= Grid point 293 (67/165) ======================= q-point: ( 0.40 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.311 ( -1.024 11.279 -3.263) 11.786 3.483 ( -8.240 0.520 1.415) 8.377 3.767 ( 3.271 0.581 2.566) 4.198 4.617 ( -9.620 20.924 -4.429) 23.451 5.555 ( -1.669 -3.488 -0.989) 3.991 5.782 ( 4.875 -8.833 4.108) 10.893 6.439 ( -1.870 3.181 -1.068) 3.841 6.674 ( 0.857 -3.161 -0.199) 3.281 7.136 ( -1.609 2.044 0.413) 2.634 9.217 ( 0.999 -1.510 0.278) 1.832 9.820 ( -0.507 -0.984 -0.915) 1.436 10.201 ( 5.107 -7.202 -0.904) 8.875 12.390 ( -3.250 5.977 -0.382) 6.814 13.916 ( -4.981 2.077 -0.286) 5.404 14.304 ( 7.294 -4.656 0.615) 8.675 ======================= Grid point 295 (68/165) ======================= q-point: (-0.53 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.283 ( -13.780 -0.062 2.713) 14.045 3.340 ( -7.760 6.071 -3.879) 10.589 3.787 ( 0.308 -2.023 2.068) 2.909 4.659 ( -8.472 18.144 -4.776) 20.586 5.435 ( -5.777 -7.163 -0.926) 9.249 5.709 ( -4.326 -6.965 4.009) 9.127 6.411 ( -4.032 1.617 -1.063) 4.472 6.687 ( 2.647 -0.582 -1.243) 2.981 7.101 ( -3.881 0.854 -0.368) 3.991 9.291 ( 7.536 1.426 0.273) 7.674 9.795 ( -0.115 -1.120 -1.471) 1.853 10.318 ( 13.128 -2.702 -0.188) 13.405 12.347 ( -6.887 3.128 -0.067) 7.564 13.895 ( -1.978 5.257 -2.140) 6.010 14.371 ( 7.258 -6.878 2.956) 10.427 ======================= Grid point 296 (69/165) ======================= q-point: (-0.47 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.009 ( -17.041 -2.283 2.890) 17.435 3.173 ( -17.160 2.854 -0.350) 17.399 3.763 ( -1.457 -0.766 -2.175) 2.728 4.630 ( -9.737 3.342 -9.718) 14.157 5.274 ( -7.545 0.976 4.746) 8.967 5.511 ( -12.714 -3.416 3.623) 13.655 6.345 ( -4.916 0.637 -1.019) 5.061 6.739 ( 2.814 1.447 -3.221) 4.515 7.038 ( -3.891 0.521 -1.047) 4.062 9.478 ( 12.076 1.932 0.157) 12.231 9.820 ( 4.088 0.146 -1.045) 4.222 10.555 ( 16.663 -0.941 -0.098) 16.690 12.236 ( -7.937 0.810 0.320) 7.985 13.937 ( -1.225 8.006 -3.636) 8.878 14.413 ( 7.202 -9.695 4.873) 13.023 ======================= Grid point 307 (70/165) ======================= q-point: ( 0.27 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.228 ( 3.789 12.223 -0.730) 12.817 3.487 ( 11.527 10.004 2.649) 15.491 3.728 ( -3.939 -0.923 -0.043) 4.046 4.825 ( 2.339 13.893 -8.225) 16.314 5.402 ( 8.059 -1.006 3.742) 8.942 5.626 ( 0.320 3.583 2.035) 4.133 6.427 ( 2.233 3.796 -0.899) 4.495 6.690 ( -1.331 -3.992 -1.410) 4.438 7.114 ( 2.435 3.417 0.396) 4.215 9.306 ( -4.558 -7.679 -0.078) 8.930 9.791 ( 0.666 -0.230 -1.000) 1.224 10.283 ( -7.683 -12.208 0.022) 14.425 12.376 ( 3.709 6.797 0.054) 7.743 14.021 ( 5.839 -3.720 -3.910) 7.951 14.222 ( -8.975 -0.229 4.174) 9.900 ======================= Grid point 308 (71/165) ======================= q-point: ( 0.33 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.384 ( 2.437 9.226 -2.606) 9.892 3.622 ( -4.941 -3.869 -0.354) 6.286 3.718 ( 4.281 7.196 6.581) 10.650 4.955 ( -5.723 18.562 -5.962) 20.319 5.522 ( 6.887 -2.889 1.465) 7.611 5.597 ( 0.345 -7.501 0.451) 7.523 6.488 ( 0.309 3.740 -0.794) 3.836 6.632 ( -0.402 -4.018 -0.388) 4.056 7.169 ( 0.372 2.386 1.054) 2.634 9.197 ( -1.449 -3.502 -0.198) 3.795 9.827 ( 1.115 2.596 -0.532) 2.875 10.084 ( -1.895 -9.952 -0.378) 10.138 12.472 ( 0.281 5.134 -0.305) 5.151 14.021 ( -4.049 1.065 -0.707) 4.246 14.158 ( 3.635 -3.698 0.933) 5.268 ======================= Grid point 309 (72/165) ======================= q-point: (-0.60 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.426 ( -7.010 -1.108 -2.290) 7.457 3.535 ( -2.789 7.098 -0.213) 7.630 3.767 ( -1.418 -1.583 6.264) 6.615 4.985 ( -10.504 13.791 -5.292) 18.126 5.450 ( -3.907 -5.387 -0.388) 6.666 5.634 ( 5.894 -5.212 1.466) 8.003 6.489 ( -3.411 1.601 -0.757) 3.843 6.627 ( 3.166 -1.354 -0.520) 3.482 7.167 ( -2.499 1.011 0.918) 2.847 9.197 ( 3.822 -0.534 -0.180) 3.863 9.821 ( -3.311 0.712 -0.790) 3.478 10.090 ( 10.005 -3.678 -0.134) 10.661 12.473 ( -4.453 2.246 -0.278) 4.995 13.983 ( -2.799 4.643 -1.222) 5.557 14.199 ( 5.697 -5.836 1.567) 8.304 ======================= Grid point 323 (73/165) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.527 ( -2.279 -4.558 -1.989) 5.471 3.527 ( 2.279 4.558 -1.989) 5.471 3.795 ( -0.000 -0.000 9.113) 9.113 5.194 ( -0.000 -0.000 -5.810) 5.810 5.480 ( -1.311 -2.623 0.146) 2.936 5.480 ( 1.311 2.623 0.146) 2.936 6.559 ( -1.598 -3.195 -0.442) 3.600 6.559 ( 1.598 3.195 -0.442) 3.600 7.194 ( -0.000 -0.000 1.308) 1.308 9.162 ( -0.000 -0.000 -0.375) 0.375 9.919 ( -3.093 -6.187 -0.312) 6.924 9.919 ( 3.093 6.187 -0.312) 6.924 12.524 ( -0.000 -0.000 -0.395) 0.395 14.076 ( -2.081 -4.161 0.163) 4.655 14.076 ( 2.081 4.161 0.163) 4.655 ======================= Grid point 482 (74/165) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 0.000 -0.000 28.541) 28.541 1.337 ( 0.000 0.000 28.541) 28.541 2.152 ( -0.000 0.000 46.936) 46.936 2.956 ( 0.000 -0.000 -12.519) 12.519 2.956 ( 0.000 0.000 -12.519) 12.519 5.332 ( -0.000 0.000 -28.367) 28.367 5.948 ( 0.000 -0.000 -0.976) 0.976 5.948 ( -0.000 0.000 -0.976) 0.976 9.345 ( 0.000 0.000 5.106) 5.106 10.502 ( 0.000 -0.000 2.760) 2.760 10.502 ( 0.000 -0.000 2.760) 2.760 11.977 ( 0.000 -0.000 -2.186) 2.186 11.977 ( 0.000 0.000 -2.186) 2.186 12.423 ( -0.000 0.000 -1.488) 1.488 15.598 ( -0.000 -0.000 0.960) 0.960 ======================= Grid point 483 (75/165) ======================= q-point: ( 0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 4.022 2.322 27.085) 27.481 1.417 ( 5.213 3.009 29.870) 30.470 2.372 ( 16.635 9.604 31.981) 37.307 3.019 ( 4.049 2.338 -11.574) 12.482 3.082 ( 13.012 7.513 -7.903) 16.977 5.330 ( 0.146 0.084 -25.929) 25.929 5.958 ( 0.843 0.487 -1.047) 1.429 6.066 ( 9.789 5.652 -4.565) 12.190 8.495 ( -46.287 -26.724 11.922) 54.761 10.496 ( -1.995 -1.152 2.181) 3.172 11.025 ( 16.862 9.735 -2.309) 19.607 11.943 ( -1.667 -0.962 -1.603) 2.505 11.970 ( -1.056 -0.610 -5.432) 5.567 12.670 ( 22.911 13.228 -2.577) 26.581 15.370 ( -18.222 -10.520 6.061) 21.896 ======================= Grid point 484 (76/165) ======================= q-point: ( 0.13 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 10.143 5.856 22.109) 25.020 1.625 ( 13.340 7.702 23.935) 28.463 2.762 ( 16.877 9.744 5.519) 20.254 3.137 ( 6.415 3.704 -9.948) 12.402 3.528 ( 25.765 14.875 4.543) 30.096 5.353 ( 2.174 1.255 -19.527) 19.687 5.986 ( 1.678 0.969 -1.209) 2.284 6.330 ( 12.673 7.317 -9.158) 17.263 7.653 ( -28.540 -16.478 6.571) 33.604 10.406 ( -6.158 -3.555 1.088) 7.193 11.050 ( -9.330 -5.387 5.233) 11.977 11.885 ( -7.310 -4.221 -10.134) 13.189 11.912 ( -0.869 -0.502 -0.455) 1.102 13.294 ( 27.410 15.825 -4.851) 32.020 14.918 ( -19.740 -11.397 11.106) 25.355 ======================= Grid point 485 (77/165) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 13.106 7.567 15.666) 21.782 1.975 ( 16.818 9.710 14.256) 24.091 3.122 ( 15.534 8.968 -9.470) 20.283 3.303 ( 8.324 4.806 -7.617) 12.264 4.161 ( 29.248 16.886 9.428) 35.064 5.435 ( 5.248 3.030 -10.936) 12.503 6.033 ( 2.523 1.457 -1.432) 3.247 6.592 ( 9.956 5.748 -10.168) 15.348 7.187 ( -13.899 -8.025 -0.553) 16.059 10.220 ( -10.314 -5.955 0.195) 11.911 10.753 ( -15.655 -9.038 7.880) 19.719 11.650 ( -13.188 -7.614 -9.782) 18.099 11.911 ( 0.874 0.504 0.521) 1.136 13.786 ( 16.285 9.402 -5.175) 19.503 14.547 ( -12.996 -7.503 12.108) 19.282 ======================= Grid point 486 (78/165) ======================= q-point: ( 0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( 13.123 7.577 9.174) 17.714 2.340 ( 15.367 8.872 5.759) 18.656 3.457 ( 14.058 8.116 -12.495) 20.485 3.500 ( 9.062 5.232 -4.698) 11.471 4.779 ( 24.772 14.302 7.351) 29.534 5.593 ( 9.143 5.278 -2.534) 10.857 6.097 ( 3.109 1.795 -1.656) 3.953 6.743 ( 3.087 1.782 -8.574) 9.286 7.013 ( -1.925 -1.112 -3.687) 4.305 9.958 ( -12.768 -7.372 0.059) 14.744 10.398 ( -15.201 -8.776 5.351) 18.350 11.320 ( -15.779 -9.110 -6.826) 19.456 11.949 ( 2.391 1.381 0.742) 2.859 14.030 ( 5.520 3.187 -9.216) 11.206 14.338 ( -5.417 -3.127 14.999) 16.251 ======================= Grid point 487 (79/165) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( 11.174 6.451 3.295) 13.317 2.657 ( 13.087 7.556 -0.994) 15.144 3.695 ( 7.984 4.610 -1.607) 9.359 3.725 ( 9.336 5.390 -8.906) 13.983 5.228 ( 15.162 8.754 2.802) 17.731 5.852 ( 13.603 7.854 4.223) 16.265 6.168 ( 3.080 1.778 -1.812) 3.991 6.766 ( 0.249 0.144 -6.660) 6.666 7.035 ( 2.036 1.175 -2.579) 3.489 9.671 ( -12.361 -7.137 0.589) 14.285 10.104 ( -10.518 -6.072 1.107) 12.195 10.961 ( -15.914 -9.188 -3.964) 18.799 12.011 ( 2.901 1.675 0.289) 3.363 14.039 ( -3.231 -1.865 -7.957) 8.788 14.312 ( 1.931 1.115 11.935) 12.142 ======================= Grid point 488 (80/165) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.564 ( 8.098 4.675 -1.395) 9.454 2.931 ( 11.410 6.587 -6.327) 14.616 3.843 ( 4.939 2.851 1.098) 5.807 3.858 ( 2.522 1.456 -3.351) 4.440 5.481 ( 8.136 4.697 0.553) 9.410 6.144 ( 10.851 6.265 7.475) 14.590 6.229 ( 2.224 1.284 -1.870) 3.177 6.771 ( 0.078 0.045 -5.066) 5.067 7.068 ( 0.730 0.421 -0.054) 0.844 9.427 ( -8.892 -5.134 1.322) 10.353 9.938 ( -4.472 -2.582 -1.960) 5.524 10.629 ( -13.109 -7.568 -2.730) 15.381 12.071 ( 2.298 1.327 -0.382) 2.681 13.951 ( -4.120 -2.379 -2.706) 5.473 14.376 ( 3.492 2.016 4.957) 6.390 ======================= Grid point 489 (81/165) ======================= q-point: ( 0.47 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.704 ( 4.392 2.536 -4.370) 6.695 3.156 ( 7.993 4.615 -11.135) 14.463 3.862 ( -1.009 -0.583 1.541) 1.932 3.904 ( 0.329 0.190 3.001) 3.025 5.603 ( 2.570 1.484 0.314) 2.984 6.262 ( 0.694 0.400 -1.850) 2.016 6.281 ( 0.614 0.355 8.987) 9.015 6.769 ( -0.157 -0.091 -3.025) 3.030 7.063 ( -1.321 -0.763 0.805) 1.725 9.291 ( -3.040 -1.755 1.787) 3.939 9.879 ( -1.755 -1.013 -2.773) 3.434 10.418 ( -4.538 -2.620 -3.061) 6.068 12.107 ( 0.882 0.510 -0.838) 1.319 13.864 ( -3.518 -2.031 0.263) 4.071 14.471 ( 5.136 2.965 0.764) 5.979 ======================= Grid point 490 (82/165) ======================= q-point: (-0.47 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.758 ( 0.360 0.208 -5.199) 5.215 3.235 ( -2.087 -1.205 -11.491) 11.741 3.853 ( -4.848 -2.799 3.805) 6.769 3.879 ( 3.710 2.142 0.346) 4.298 5.588 ( -4.050 -2.338 0.579) 4.712 6.169 ( -10.206 -5.893 9.962) 15.432 6.258 ( -1.004 -0.579 -1.794) 2.136 6.758 ( -1.155 -0.667 -0.005) 1.333 7.006 ( -3.669 -2.118 -1.072) 4.370 9.297 ( 3.574 2.064 1.716) 4.470 9.839 ( -1.228 -0.709 -2.244) 2.654 10.451 ( 6.790 3.920 -3.407) 8.549 12.109 ( -0.760 -0.439 -0.850) 1.222 13.797 ( -2.424 -1.400 1.811) 3.334 14.604 ( 6.567 3.791 -1.300) 7.693 ======================= Grid point 491 (83/165) ======================= q-point: (-0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.719 ( -3.897 -2.250 -3.363) 5.618 3.077 ( -10.834 -6.255 -5.330) 13.598 3.695 ( -8.903 -5.140 2.981) 10.703 4.005 ( 5.725 3.305 -9.796) 11.818 5.426 ( -9.845 -5.684 1.743) 11.501 5.845 ( -18.289 -10.559 11.635) 24.111 6.220 ( -2.341 -1.352 -1.737) 3.214 6.715 ( -2.405 -1.388 1.875) 3.350 6.915 ( -4.145 -2.393 -4.610) 6.645 9.440 ( 8.845 5.107 1.180) 10.282 9.862 ( 3.902 2.253 -0.734) 4.565 10.672 ( 11.975 6.914 -3.194) 14.192 12.077 ( -1.900 -1.097 -0.444) 2.238 13.756 ( -1.240 -0.716 2.584) 2.955 14.754 ( 6.591 3.805 -1.962) 7.859 ======================= Grid point 492 (84/165) ======================= q-point: (-0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( -8.475 -4.893 1.724) 9.937 2.787 ( -14.709 -8.492 0.165) 16.986 3.476 ( -10.110 -5.837 -0.262) 11.677 4.041 ( -4.623 -2.669 -20.154) 20.849 5.201 ( -8.969 -5.178 5.524) 11.738 5.378 ( -22.208 -12.822 11.872) 28.259 6.158 ( -3.046 -1.759 -1.665) 3.891 6.678 ( -0.137 -0.079 0.035) 0.162 6.822 ( -4.209 -2.430 -6.368) 8.011 9.672 ( 11.355 6.556 0.565) 13.124 10.026 ( 10.813 6.243 2.599) 12.753 10.955 ( 12.820 7.402 -3.699) 15.259 12.031 ( -2.001 -1.155 0.086) 2.312 13.734 ( -1.084 -0.626 3.198) 3.435 14.887 ( 5.066 2.925 -2.059) 6.201 ======================= Grid point 493 (85/165) ======================= q-point: (-0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( -12.534 -7.236 9.189) 17.143 2.424 ( -17.805 -10.280 5.176) 21.201 3.265 ( -8.486 -4.899 -5.287) 11.134 3.765 ( -18.808 -10.859 -19.031) 28.876 4.784 ( -26.323 -15.197 12.172) 32.741 5.160 ( 0.470 0.271 0.015) 0.543 6.089 ( -3.057 -1.765 -1.529) 3.847 6.675 ( -4.351 -2.512 -8.027) 9.470 6.783 ( 5.289 3.053 -1.278) 6.239 9.927 ( 11.068 6.390 0.358) 12.785 10.342 ( 17.096 9.871 7.304) 21.049 11.232 ( 11.751 6.785 -5.735) 14.731 11.995 ( -1.125 -0.650 0.284) 1.330 13.688 ( -3.535 -2.041 3.722) 5.524 14.977 ( 3.054 1.763 -1.825) 3.970 ======================= Grid point 494 (86/165) ======================= q-point: (-0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( -20.162 -11.640 10.895) 25.704 2.039 ( -14.125 -8.155 16.338) 23.086 3.103 ( -5.956 -3.439 -9.511) 11.737 3.285 ( -22.546 -13.017 -5.753) 26.662 4.174 ( -27.457 -15.852 7.880) 32.669 5.213 ( 3.102 1.791 -9.935) 10.561 6.026 ( -2.482 -1.433 -1.332) 3.160 6.517 ( -8.804 -5.083 -9.195) 13.708 7.045 ( 17.654 10.193 1.073) 20.414 10.154 ( 9.022 5.209 0.829) 10.451 10.766 ( 19.786 11.423 11.115) 25.407 11.476 ( 10.075 5.817 -9.114) 14.778 11.983 ( -0.028 -0.016 -0.167) 0.170 13.543 ( -10.342 -5.971 3.036) 12.321 15.038 ( 3.058 1.765 -0.318) 3.545 ======================= Grid point 495 (87/165) ======================= q-point: (-0.13 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( -16.741 -9.665 19.609) 27.535 1.733 ( -12.821 -7.402 22.043) 26.553 2.792 ( -21.155 -12.214 13.517) 27.918 2.998 ( -3.457 -1.996 -11.858) 12.512 3.588 ( -24.015 -13.865 0.563) 27.735 5.277 ( 2.470 1.426 -19.375) 19.584 5.980 ( -1.599 -0.923 -1.136) 2.167 6.294 ( -10.795 -6.232 -8.187) 14.913 7.590 ( 31.771 18.343 7.430) 37.430 10.327 ( 6.446 3.722 1.752) 7.647 11.148 ( 11.480 6.628 8.542) 15.770 11.684 ( 8.756 5.055 -10.308) 14.439 11.989 ( 0.379 0.219 -1.097) 1.181 13.190 ( -21.486 -12.405 -0.257) 24.811 15.155 ( 8.296 4.790 3.437) 10.178 ======================= Grid point 496 (88/165) ======================= q-point: (-0.07 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( -4.225 -2.439 28.566) 28.979 1.482 ( -9.217 -5.321 26.350) 28.418 2.362 ( -16.256 -9.385 34.677) 39.431 2.949 ( -0.930 -0.537 -12.709) 12.754 3.143 ( -14.798 -8.544 -8.168) 18.939 5.319 ( 1.244 0.718 -25.885) 25.925 5.955 ( -0.705 -0.407 -1.007) 1.295 6.062 ( -8.991 -5.191 -4.321) 11.246 8.487 ( 47.659 27.516 12.117) 56.350 10.443 ( 3.927 2.267 2.558) 5.207 11.092 ( -20.671 -11.934 -2.536) 24.003 11.874 ( 7.566 4.368 -3.976) 9.599 11.992 ( -0.185 -0.107 -1.945) 1.957 12.661 ( -21.017 -12.134 -1.989) 24.350 15.412 ( 13.111 7.570 4.344) 15.750 ======================= Grid point 498 (89/165) ======================= q-point: ( 0.07 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 6.400 12.804 22.721) 26.854 1.607 ( 2.354 13.759 25.142) 28.758 2.658 ( 10.211 18.316 14.957) 25.757 3.042 ( 7.748 2.720 -10.433) 13.277 3.416 ( 10.105 23.593 -0.467) 25.670 5.316 ( 1.741 -1.553 -21.498) 21.625 5.975 ( 1.091 1.415 -1.121) 2.109 6.241 ( 7.712 11.073 -7.873) 15.623 7.816 ( -18.392 -35.826 9.029) 41.271 10.403 ( -0.022 -6.794 1.636) 6.988 11.150 ( -7.016 -2.677 4.382) 8.694 11.792 ( 0.917 -11.302 -6.624) 13.132 11.985 ( -1.502 0.043 -3.456) 3.769 13.091 ( 18.174 25.175 -2.750) 31.171 15.126 ( -15.514 -11.543 7.168) 20.623 ======================= Grid point 499 (90/165) ======================= q-point: ( 0.13 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( 7.449 17.456 15.892) 24.754 1.859 ( 10.586 15.154 18.999) 26.508 2.995 ( 11.450 13.415 -5.730) 18.545 3.227 ( 8.264 6.757 -8.063) 13.378 3.929 ( 21.205 24.781 8.363) 33.670 5.358 ( 4.827 -0.835 -13.997) 14.830 6.017 ( 1.759 2.313 -1.298) 3.183 6.490 ( 9.563 8.397 -10.028) 16.202 7.288 ( -12.557 -18.924 1.869) 22.788 10.289 ( -5.249 -7.887 0.334) 9.480 10.890 ( -12.931 -12.220 8.789) 19.844 11.654 ( -2.917 -14.841 -7.893) 17.060 11.950 ( -2.461 1.481 -2.169) 3.599 13.603 ( 17.780 13.817 -2.640) 22.672 14.758 ( -17.513 -4.479 8.557) 19.999 ======================= Grid point 500 (91/165) ======================= q-point: ( 0.20 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( 7.362 18.952 11.529) 23.373 2.208 ( 12.996 13.746 9.626) 21.225 3.307 ( 12.538 9.156 -12.265) 19.785 3.445 ( 7.612 10.703 -7.139) 14.948 4.540 ( 23.218 21.221 9.173) 32.765 5.466 ( 8.672 0.135 -5.763) 10.414 6.078 ( 2.260 3.203 -1.482) 4.191 6.690 ( 6.084 3.849 -9.398) 11.838 7.022 ( -3.729 -7.877 -2.816) 9.159 10.079 ( -10.037 -8.355 -0.406) 13.066 10.531 ( -13.662 -13.785 7.517) 20.813 11.407 ( -8.696 -15.185 -6.920) 18.817 11.952 ( 0.117 2.961 -0.075) 2.965 13.932 ( 10.749 5.062 -4.099) 12.569 14.475 ( -13.035 -0.520 9.792) 16.311 ======================= Grid point 501 (92/165) ======================= q-point: ( 0.27 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( 5.745 18.987 6.947) 21.019 2.538 ( 11.793 11.307 1.751) 16.431 3.577 ( 10.893 5.150 -8.176) 14.561 3.681 ( 6.615 12.208 -7.182) 15.633 5.064 ( 17.261 14.531 5.172) 23.148 5.663 ( 13.927 1.876 1.508) 14.133 6.152 ( 2.333 3.788 -1.597) 4.727 6.753 ( 1.035 -0.609 -7.146) 7.246 6.995 ( 3.199 -0.513 -3.722) 4.935 9.807 ( -12.191 -8.014 -0.161) 14.589 10.199 ( -10.634 -11.327 3.370) 15.898 11.087 ( -12.092 -13.851 -4.384) 18.903 12.004 ( 1.604 4.082 0.456) 4.410 14.064 ( 1.415 0.448 -9.185) 9.304 14.322 ( -4.465 0.450 13.523) 14.248 ======================= Grid point 502 (93/165) ======================= q-point: ( 0.33 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.584 ( 2.725 17.019 2.519) 17.419 2.829 ( 10.453 10.441 -4.171) 15.352 3.764 ( 7.037 2.002 -3.250) 8.005 3.873 ( 2.687 10.116 -4.049) 11.223 5.388 ( 9.547 7.382 1.151) 12.123 5.950 ( 16.052 2.181 5.892) 17.238 6.226 ( 1.846 3.991 -1.451) 4.630 6.760 ( 0.778 -0.783 -5.430) 5.541 7.048 ( 2.372 0.513 -1.448) 2.826 9.538 ( -10.778 -6.575 0.662) 12.643 9.975 ( -5.299 -6.849 -0.543) 8.677 10.751 ( -12.388 -11.964 -2.631) 17.422 12.074 ( 1.300 4.813 0.077) 4.986 14.014 ( -5.042 -0.945 -5.755) 7.709 14.325 ( 3.030 -0.030 8.473) 8.998 ======================= Grid point 503 (94/165) ======================= q-point: ( 0.40 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.754 ( -0.290 13.730 -1.266) 13.791 3.086 ( 8.013 9.601 -8.653) 15.207 3.844 ( 2.209 -1.286 0.148) 2.560 3.966 ( -2.025 8.505 0.296) 8.748 5.557 ( 4.975 2.794 0.147) 5.707 6.171 ( 8.783 -2.184 5.898) 10.803 6.288 ( 1.030 3.435 0.112) 3.588 6.759 ( 0.380 -1.317 -3.730) 3.974 7.076 ( 0.031 0.723 0.507) 0.884 9.341 ( -6.087 -3.840 1.375) 7.327 9.881 ( -0.962 -3.108 -2.386) 4.034 10.471 ( -7.891 -8.429 -2.444) 11.803 12.131 ( -0.252 4.858 -0.504) 4.891 13.917 ( -4.797 -1.255 -1.340) 5.136 14.396 ( 5.335 0.072 2.721) 5.990 ======================= Grid point 504 (95/165) ======================= q-point: ( 0.47 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.840 ( -3.495 10.579 -3.454) 11.665 3.246 ( 1.491 4.055 -11.249) 12.051 3.849 ( 0.837 -0.384 2.340) 2.515 3.974 ( -5.811 7.329 1.911) 9.547 5.605 ( -0.329 -1.420 0.262) 1.481 6.196 ( -0.869 -6.760 6.884) 9.687 6.301 ( -2.328 1.600 0.079) 2.825 6.751 ( 0.365 -1.807 -1.514) 2.386 7.055 ( -3.160 0.051 0.308) 3.176 9.273 ( 0.470 -0.152 1.603) 1.678 9.843 ( -1.020 -2.452 -2.325) 3.529 10.374 ( 3.204 -1.961 -3.038) 4.831 12.154 ( -2.290 4.137 -0.786) 4.793 13.835 ( -3.545 -0.932 0.994) 3.798 14.506 ( 7.310 0.449 -0.372) 7.333 ======================= Grid point 506 (96/165) ======================= q-point: (-0.47 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.839 ( -7.175 7.552 -3.355) 10.944 3.186 ( -7.999 -3.620 -7.377) 11.468 3.814 ( -6.795 -1.412 2.864) 7.508 3.997 ( 0.680 9.619 -4.856) 10.797 5.514 ( -6.582 -5.165 0.915) 8.417 6.000 ( -11.755 -10.596 9.873) 18.653 6.266 ( -3.278 1.089 -1.535) 3.780 6.729 ( -0.917 -2.047 0.682) 2.344 6.977 ( -5.171 -0.792 -2.308) 5.718 9.352 ( 6.711 3.463 1.254) 7.655 9.821 ( 1.595 -1.040 -1.564) 2.464 10.516 ( 11.754 2.581 -2.885) 12.375 12.135 ( -3.906 2.851 -0.577) 4.870 13.783 ( -2.165 0.169 2.005) 2.956 14.643 ( 8.459 0.010 -1.527) 8.596 ======================= Grid point 507 (97/165) ======================= q-point: (-0.40 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.742 ( -11.238 4.034 -0.182) 11.941 2.951 ( -13.272 -6.426 -2.218) 14.912 3.632 ( -11.787 -1.764 1.192) 11.978 4.087 ( -1.223 4.338 -15.444) 16.088 5.312 ( -9.632 -5.322 3.456) 11.534 5.622 ( -19.814 -11.572 11.611) 25.716 6.212 ( -4.016 0.340 -1.633) 4.349 6.689 ( -1.396 -0.934 0.659) 1.804 6.883 ( -4.930 -0.867 -5.238) 7.245 9.548 ( 10.649 5.782 0.518) 12.129 9.905 ( 8.181 2.081 0.671) 8.468 10.775 ( 14.616 3.606 -2.783) 15.309 12.085 ( -4.290 1.482 -0.084) 4.540 13.763 ( -1.517 1.653 2.522) 3.376 14.777 ( 8.176 -1.665 -1.687) 8.513 ======================= Grid point 508 (98/165) ======================= q-point: (-0.33 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.538 ( -15.145 -0.227 6.224) 16.376 2.633 ( -16.785 -7.071 2.111) 18.336 3.413 ( -11.988 -1.012 -3.252) 12.463 3.955 ( -13.984 -6.338 -20.872) 25.911 5.093 ( -21.869 -7.831 12.023) 26.156 5.203 ( -7.430 -2.045 3.838) 8.609 6.142 ( -4.269 -0.028 -1.551) 4.542 6.687 ( 1.123 0.683 -3.002) 3.277 6.797 ( -4.169 0.269 -5.360) 6.795 9.799 ( 11.685 6.197 -0.115) 13.227 10.139 ( 15.369 5.185 4.748) 16.900 11.055 ( 14.592 3.118 -3.853) 15.411 12.029 ( -3.240 0.492 0.188) 3.283 13.751 ( -2.969 2.727 3.055) 5.058 14.876 ( 6.875 -4.249 -1.464) 8.213 ======================= Grid point 509 (99/165) ======================= q-point: (-0.27 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( -17.320 -4.032 12.948) 21.998 2.249 ( -20.427 -7.225 7.295) 22.863 3.221 ( -10.212 -0.201 -8.247) 13.128 3.557 ( -21.566 -9.359 -13.760) 27.240 4.539 ( -29.868 -9.409 10.749) 33.108 5.207 ( 1.026 4.398 -4.297) 6.234 6.072 ( -3.869 -0.132 -1.398) 4.116 6.630 ( -7.535 -1.364 -9.081) 11.879 6.876 ( 10.581 5.645 -1.013) 12.035 10.044 ( 10.538 5.289 -0.035) 11.791 10.506 ( 20.806 6.662 9.290) 23.740 11.318 ( 13.362 2.631 -6.409) 15.051 11.992 ( -1.358 -0.059 -0.258) 1.384 13.692 ( -8.148 2.718 3.146) 9.147 14.929 ( 6.187 -6.869 -0.497) 9.258 ======================= Grid point 510 (100/165) ======================= q-point: (-0.20 0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( -21.650 -6.355 13.290) 26.186 1.910 ( -16.377 -5.450 19.676) 26.173 3.022 ( -14.950 -5.505 -6.092) 17.057 3.161 ( -15.381 1.476 -5.254) 16.320 3.945 ( -30.427 -7.123 6.589) 31.937 5.271 ( 1.160 4.022 -13.707) 14.332 6.014 ( -2.912 -0.030 -1.244) 3.167 6.456 ( -11.589 -0.822 -9.438) 14.969 7.227 ( 23.838 7.304 2.571) 25.065 10.248 ( 8.294 4.133 0.732) 9.295 10.917 ( 20.119 3.320 10.906) 23.124 11.559 ( 11.797 3.904 -8.974) 15.328 11.982 ( 0.302 -0.454 -1.563) 1.655 13.497 ( -18.664 1.711 1.042) 18.771 14.977 ( 9.417 -8.076 2.745) 12.706 ======================= Grid point 515 (101/165) ======================= q-point: ( 0.13 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( 6.526 21.983 8.896) 24.596 2.181 ( 8.251 17.587 14.411) 24.188 3.233 ( 7.670 10.233 -11.446) 17.162 3.447 ( 7.299 16.581 -9.439) 20.428 4.443 ( 15.781 27.378 10.157) 33.193 5.321 ( 6.570 -2.775 -6.603) 9.720 6.075 ( 2.236 3.503 -1.333) 4.364 6.635 ( 5.635 6.101 -9.537) 12.646 6.975 ( -2.499 -12.487 -1.678) 12.844 10.112 ( -4.527 -10.255 -0.667) 11.229 10.579 ( -10.258 -18.740 9.446) 23.359 11.365 ( -5.143 -14.462 -6.187) 16.549 11.981 ( -0.189 2.016 -0.976) 2.247 13.791 ( 11.321 5.656 0.720) 12.675 14.725 ( -15.109 0.115 3.458) 15.500 ======================= Grid point 516 (102/165) ======================= q-point: ( 0.20 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( 5.890 23.341 9.903) 26.030 2.488 ( 9.149 14.849 4.123) 17.922 3.462 ( 9.056 7.127 -10.233) 15.411 3.721 ( 5.781 17.043 -10.701) 20.938 4.954 ( 15.619 20.883 8.166) 27.327 5.444 ( 11.287 -2.193 -0.242) 11.501 6.153 ( 2.455 4.305 -1.385) 5.146 6.724 ( 1.620 -0.417 -7.192) 7.384 6.922 ( 3.914 -1.904 -4.088) 5.971 9.901 ( -8.636 -9.994 -1.284) 13.271 10.240 ( -9.613 -15.328 5.631) 18.949 11.109 ( -8.083 -15.113 -3.712) 17.536 12.023 ( 1.375 4.417 0.163) 4.628 13.978 ( 7.792 -0.076 -2.026) 8.051 14.492 ( -13.089 1.381 5.623) 14.313 ======================= Grid point 517 (103/165) ======================= q-point: ( 0.27 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.728 ( 3.865 15.651 6.428) 17.356 2.810 ( 7.381 21.129 -0.730) 22.393 3.655 ( 7.781 2.614 -6.599) 10.532 3.957 ( 2.802 16.104 -7.816) 18.118 5.319 ( 8.914 11.177 2.484) 14.511 5.674 ( 17.078 -0.374 5.211) 17.859 6.235 ( 2.112 4.588 -1.364) 5.231 6.732 ( 1.163 -1.314 -5.123) 5.415 6.998 ( 4.341 0.904 -3.030) 5.371 9.646 ( -10.270 -8.736 -0.579) 13.496 9.984 ( -5.707 -10.124 1.339) 11.699 10.810 ( -10.077 -14.376 -1.949) 17.664 12.105 ( 1.839 6.258 0.513) 6.543 14.048 ( 1.452 -1.915 -6.594) 7.018 14.334 ( -5.991 0.433 9.052) 10.864 ======================= Grid point 518 (104/165) ======================= q-point: ( 0.33 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.910 ( 1.022 13.708 2.053) 13.898 3.114 ( 4.116 20.557 -3.593) 21.270 3.766 ( 5.038 -1.619 -2.077) 5.685 4.116 ( -1.843 14.700 -4.049) 15.358 5.504 ( 5.095 4.336 -0.023) 6.690 5.941 ( 14.744 -3.119 6.089) 16.254 6.308 ( 1.223 4.252 -1.122) 4.564 6.734 ( 0.698 -1.972 -3.555) 4.125 7.070 ( 2.366 1.965 -0.604) 3.134 9.413 ( -7.991 -6.425 0.421) 10.262 9.857 ( -1.053 -4.906 -1.335) 5.192 10.513 ( -9.032 -12.303 -1.412) 15.327 12.192 ( 0.485 7.205 0.111) 7.223 13.995 ( -4.924 -0.986 -4.406) 6.681 14.310 ( 2.994 -1.537 5.771) 6.681 ======================= Grid point 519 (105/165) ======================= q-point: ( 0.40 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.028 ( -2.484 12.949 -0.577) 13.198 3.311 ( -1.406 13.053 -6.623) 14.704 3.813 ( 3.076 -1.051 1.881) 3.756 4.183 ( -6.332 13.816 -1.840) 15.309 5.581 ( 1.685 -0.418 -0.287) 1.759 6.073 ( 7.037 -8.056 5.746) 12.142 6.350 ( -0.814 3.160 -0.882) 3.380 6.720 ( 0.560 -2.662 -1.955) 3.350 7.103 ( -1.095 2.063 0.657) 2.426 9.275 ( -2.439 -3.023 0.961) 4.002 9.826 ( 0.219 -2.300 -1.842) 2.955 10.313 ( -1.638 -7.706 -1.960) 8.118 12.250 ( -2.085 6.964 -0.416) 7.281 13.901 ( -4.991 -0.292 -0.507) 5.025 14.377 ( 6.690 -2.067 1.175) 7.100 ======================= Grid point 520 (106/165) ======================= q-point: (-0.53 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.072 ( -6.976 12.258 -1.713) 14.208 3.297 ( -7.945 1.223 -5.527) 9.755 3.852 ( 0.256 0.542 2.307) 2.384 4.194 ( -7.838 14.922 -3.590) 17.233 5.546 ( -3.054 -4.565 0.289) 5.500 6.018 ( -2.476 -10.915 6.902) 13.150 6.341 ( -3.219 2.375 -1.231) 4.185 6.705 ( 0.734 -2.596 -0.701) 2.787 7.067 ( -4.931 1.085 -0.110) 5.050 9.280 ( 4.295 0.733 0.910) 4.451 9.795 ( -0.584 -2.222 -1.572) 2.784 10.339 ( 9.444 -1.691 -2.120) 9.825 12.253 ( -4.774 5.473 -0.492) 7.280 13.833 ( -3.256 0.941 1.080) 3.557 14.484 ( 8.519 -2.716 -0.682) 8.967 ======================= Grid point 521 (107/165) ======================= q-point: (-0.47 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.022 ( -12.469 10.398 -0.375) 16.240 3.108 ( -11.955 -4.054 -2.393) 12.849 3.784 ( -7.252 -2.102 1.322) 7.665 4.219 ( -6.162 11.733 -10.813) 17.104 5.404 ( -7.119 -5.248 2.282) 9.134 5.789 ( -12.065 -10.360 8.839) 18.194 6.294 ( -4.485 1.564 -1.445) 4.965 6.692 ( -0.020 -1.411 -0.447) 1.481 6.975 ( -6.241 0.588 -2.546) 6.766 9.423 ( 9.688 3.522 0.286) 10.312 9.805 ( 4.204 -0.412 -0.651) 4.274 10.547 ( 14.632 0.703 -1.645) 14.741 12.200 ( -6.309 3.256 -0.067) 7.100 13.812 ( -1.631 2.960 1.394) 3.656 14.599 ( 8.988 -4.544 -0.861) 10.108 ======================= Grid point 522 (108/165) ======================= q-point: (-0.40 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.832 ( -16.267 -1.441 5.085) 17.104 2.852 ( -16.237 2.067 -0.444) 16.374 3.606 ( -10.828 -1.290 -2.416) 11.169 4.134 ( -12.169 -0.358 -17.721) 21.500 5.265 ( -5.720 1.784 4.952) 7.773 5.427 ( -20.065 -7.917 9.759) 23.675 6.226 ( -4.946 0.899 -1.459) 5.235 6.683 ( -0.011 0.339 -1.988) 2.017 6.886 ( -5.274 1.287 -4.757) 7.218 9.650 ( 12.169 4.232 -0.728) 12.905 9.943 ( 11.469 1.835 2.142) 11.810 10.816 ( 15.940 0.940 -1.877) 16.078 12.115 ( -5.944 1.228 0.315) 6.078 13.828 ( -1.477 5.034 1.514) 5.461 14.687 ( 8.217 -7.486 -0.322) 11.120 ======================= Grid point 523 (109/165) ======================= q-point: (-0.33 0.13 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.519 ( -17.881 -3.312 6.782) 19.408 2.541 ( -20.883 -1.734 6.973) 22.084 3.416 ( -11.456 0.977 -7.593) 13.779 3.819 ( -19.110 -6.657 -16.489) 26.104 4.962 ( -27.279 -4.063 10.980) 29.685 5.265 ( -1.325 6.982 0.375) 7.116 6.149 ( -4.893 0.435 -1.381) 5.102 6.699 ( -0.259 0.809 -6.313) 6.369 6.839 ( -1.301 3.721 -3.965) 5.591 9.894 ( 12.278 3.062 -1.235) 12.714 10.219 ( 18.240 2.844 6.216) 19.479 11.091 ( 15.591 1.095 -3.488) 16.014 12.035 ( -4.031 -0.135 0.046) 4.033 13.842 ( -4.063 6.404 1.681) 7.769 14.726 ( 7.024 -10.796 0.767) 12.902 ======================= Grid point 531 (110/165) ======================= q-point: ( 0.20 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.768 ( 5.468 14.101 2.082) 15.267 2.902 ( 10.547 20.672 7.098) 24.268 3.591 ( 4.411 6.323 -6.948) 10.378 4.071 ( 4.113 17.971 -13.616) 22.919 5.318 ( 5.732 13.957 3.921) 15.590 5.408 ( 13.531 1.363 6.939) 15.267 6.238 ( 2.827 4.368 -1.333) 5.371 6.701 ( 0.924 -1.199 -4.132) 4.400 6.931 ( 4.980 2.235 -4.061) 6.803 9.693 ( -6.602 -11.287 -1.437) 13.155 9.972 ( -5.434 -11.625 2.598) 13.093 10.823 ( -8.437 -14.502 -1.416) 16.837 12.124 ( 3.028 5.951 0.572) 6.702 13.947 ( 6.247 -2.570 -1.045) 6.835 14.506 ( -12.241 -0.335 2.833) 12.569 ======================= Grid point 532 (111/165) ======================= q-point: ( 0.27 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.974 ( 4.114 11.796 -0.167) 12.494 3.274 ( 7.642 23.107 6.488) 25.188 3.679 ( 2.430 0.274 -4.974) 5.543 4.290 ( 0.881 17.630 -9.577) 20.083 5.469 ( 4.846 3.455 0.187) 5.955 5.669 ( 12.953 0.539 7.223) 14.840 6.323 ( 2.105 4.419 -1.237) 5.048 6.702 ( 0.666 -1.975 -3.098) 3.734 7.038 ( 4.291 3.342 -1.692) 5.696 9.470 ( -7.443 -9.260 -0.584) 11.895 9.827 ( -1.695 -5.711 -0.302) 5.965 10.537 ( -8.901 -13.760 -0.470) 16.395 12.240 ( 2.588 7.443 0.538) 7.899 14.001 ( 2.899 -2.613 -3.955) 5.556 14.328 ( -7.290 -1.131 4.979) 8.900 ======================= Grid point 533 (112/165) ======================= q-point: ( 0.33 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.134 ( 2.063 10.444 -1.673) 10.776 3.543 ( -4.508 19.491 2.442) 20.154 3.719 ( 6.723 -1.458 1.139) 6.973 4.432 ( -4.307 17.733 -6.833) 19.486 5.551 ( 2.139 0.494 -0.667) 2.295 5.828 ( 10.698 -8.484 4.734) 14.452 6.389 ( 0.519 4.135 -1.142) 4.321 6.684 ( 0.332 -3.107 -1.829) 3.621 7.126 ( 1.687 3.644 0.340) 4.030 9.290 ( -4.395 -5.998 0.067) 7.436 9.796 ( 1.197 -1.245 -1.260) 2.138 10.282 ( -5.758 -11.395 -0.623) 12.782 12.340 ( 0.211 7.538 0.013) 7.541 13.981 ( -3.472 -0.190 -2.745) 4.430 14.264 ( 2.272 -3.195 3.290) 5.118 ======================= Grid point 534 (113/165) ======================= q-point: ( 0.40 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.239 ( -1.166 8.985 -3.191) 9.606 3.499 ( -10.038 4.181 0.069) 10.874 3.854 ( 2.068 5.886 5.501) 8.318 4.497 ( -8.340 18.058 -6.526) 20.935 5.539 ( -1.509 -3.796 -0.445) 4.109 5.871 ( 6.372 -11.973 3.778) 14.079 6.414 ( -2.039 3.371 -1.177) 4.111 6.662 ( 0.994 -3.059 -0.865) 3.330 7.150 ( -2.603 2.546 0.928) 3.757 9.224 ( 1.458 -2.248 0.263) 2.692 9.798 ( -1.200 -0.539 -1.047) 1.682 10.178 ( 4.881 -6.061 -1.145) 7.866 12.381 ( -3.318 6.067 -0.359) 6.925 13.913 ( -4.596 1.728 0.022) 4.911 14.316 ( 7.192 -4.255 0.340) 8.363 ======================= Grid point 536 (114/165) ======================= q-point: (-0.53 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.228 ( -7.616 0.730 -4.824) 9.045 3.364 ( -11.905 8.967 3.538) 15.318 3.851 ( -4.539 -1.465 3.760) 6.073 4.498 ( -10.832 14.016 -9.595) 20.146 5.447 ( -3.720 -4.294 1.594) 5.901 5.808 ( -1.514 -9.593 4.879) 10.869 6.385 ( -4.218 1.926 -1.200) 4.789 6.663 ( 1.639 -1.467 -1.029) 2.428 7.093 ( -6.073 1.506 -0.167) 6.259 9.295 ( 7.648 0.653 0.021) 7.676 9.766 ( -0.304 -0.679 -1.039) 1.278 10.307 ( 13.158 -1.549 -0.737) 13.269 12.344 ( -6.465 3.521 -0.107) 7.362 13.878 ( -2.516 3.673 0.339) 4.465 14.402 ( 8.321 -5.578 -0.005) 10.017 ======================= Grid point 537 (115/165) ======================= q-point: (-0.47 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.029 ( -12.571 -3.438 -1.385) 13.106 3.221 ( -18.074 8.485 5.166) 20.624 3.721 ( -6.032 -4.221 -1.534) 7.520 4.368 ( -14.306 1.727 -13.551) 19.781 5.373 ( -3.944 3.512 3.585) 6.383 5.631 ( -11.031 -5.059 7.060) 14.040 6.319 ( -5.008 0.847 -1.274) 5.237 6.681 ( 0.951 0.335 -2.098) 2.328 6.999 ( -6.319 1.764 -2.294) 6.950 9.474 ( 11.756 1.408 -0.655) 11.858 9.807 ( 5.690 0.616 -0.037) 5.724 10.548 ( 15.986 -0.391 -0.518) 15.999 12.244 ( -7.669 1.101 0.431) 7.760 13.897 ( -0.758 5.577 -0.352) 5.639 14.474 ( 7.796 -7.848 1.047) 11.112 ======================= Grid point 548 (116/165) ======================= q-point: ( 0.27 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.193 ( 2.844 10.560 -2.288) 11.173 3.559 ( 12.181 1.992 2.892) 12.677 3.765 ( -2.179 12.197 4.606) 13.218 4.615 ( 4.487 14.976 -11.244) 19.257 5.465 ( 6.357 -2.123 2.006) 6.996 5.688 ( -1.491 0.326 3.491) 3.810 6.406 ( 2.360 4.007 -1.025) 4.762 6.656 ( -0.640 -2.569 -1.635) 3.112 7.119 ( 3.781 4.538 -0.006) 5.907 9.301 ( -4.599 -7.692 -0.400) 8.971 9.769 ( 0.870 -0.333 -0.937) 1.321 10.284 ( -7.883 -12.101 -0.014) 14.442 12.378 ( 3.434 6.295 0.142) 7.173 13.962 ( 4.238 -1.009 -1.672) 4.666 14.288 ( -7.715 -2.994 2.057) 8.528 ======================= Grid point 549 (117/165) ======================= q-point: ( 0.33 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.325 ( 1.133 9.151 -2.714) 9.612 3.590 ( -1.496 -5.233 -1.867) 5.754 3.929 ( 1.520 12.778 12.521) 17.954 4.788 ( -3.390 17.994 -9.780) 20.759 5.530 ( 1.317 -2.290 -0.520) 2.692 5.625 ( 4.148 -11.596 1.735) 12.437 6.469 ( 0.125 4.148 -0.881) 4.243 6.618 ( 0.089 -3.573 -0.829) 3.669 7.195 ( 0.556 3.018 1.252) 3.314 9.191 ( -1.253 -3.880 -0.311) 4.089 9.813 ( 1.402 3.028 -0.733) 3.417 10.077 ( -2.572 -9.653 -0.249) 9.993 12.465 ( 0.073 4.863 -0.306) 4.873 14.000 ( -1.608 2.400 -1.008) 3.060 14.186 ( 1.238 -4.899 1.345) 5.229 ======================= Grid point 550 (118/165) ======================= q-point: (-0.60 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.356 ( -6.284 1.862 -3.613) 7.484 3.534 ( -0.645 2.291 -0.114) 2.383 3.960 ( -7.334 2.707 11.646) 14.027 4.816 ( -11.505 11.121 -10.449) 19.111 5.458 ( -1.925 -2.248 0.926) 3.101 5.661 ( 7.919 -8.052 1.009) 11.339 6.470 ( -3.659 1.971 -0.880) 4.248 6.613 ( 2.557 -1.584 -0.746) 3.099 7.191 ( -3.487 1.369 1.198) 3.933 9.192 ( 4.070 -0.903 -0.317) 4.181 9.804 ( -4.014 0.855 -0.702) 4.164 10.086 ( 10.267 -3.117 -0.272) 10.733 12.466 ( -4.122 2.297 -0.332) 4.731 13.969 ( -4.032 3.733 -0.146) 5.497 14.221 ( 6.955 -4.992 0.466) 8.574 ======================= Grid point 564 (119/165) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.477 ( -2.756 -5.511 -2.375) 6.604 3.477 ( 2.756 5.511 -2.375) 6.604 4.056 ( -0.000 -0.000 15.060) 15.060 5.015 ( -0.000 -0.000 -11.083) 11.083 5.483 ( -0.956 -1.911 0.074) 2.138 5.483 ( 0.956 1.911 0.074) 2.138 6.547 ( -1.690 -3.379 -0.621) 3.829 6.547 ( 1.690 3.379 -0.621) 3.829 7.227 ( -0.000 -0.000 1.640) 1.640 9.152 ( -0.000 -0.000 -0.487) 0.487 9.912 ( -3.219 -6.438 -0.300) 7.204 9.913 ( 3.219 6.438 -0.300) 7.204 12.514 ( -0.000 -0.000 -0.486) 0.486 14.080 ( -2.606 -5.212 0.179) 5.830 14.080 ( 2.606 5.212 0.179) 5.830 ======================= Grid point 723 (120/165) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 0.000 0.000 16.930) 16.930 1.843 ( 0.000 0.000 16.930) 16.930 2.677 ( 0.000 -0.000 -11.467) 11.467 2.677 ( 0.000 0.000 -11.467) 11.467 2.985 ( -0.000 -0.000 27.448) 27.448 4.752 ( 0.000 -0.000 -21.587) 21.587 5.932 ( 0.000 -0.000 -0.432) 0.432 5.932 ( 0.000 0.000 -0.432) 0.432 9.424 ( 0.000 0.000 2.069) 2.069 10.548 ( -0.000 -0.000 1.293) 1.293 10.548 ( 0.000 0.000 1.293) 1.293 11.940 ( 0.000 -0.000 -1.038) 1.038 11.940 ( -0.000 -0.000 -1.038) 1.038 12.399 ( -0.000 0.000 -0.654) 0.654 15.613 ( 0.000 0.000 0.421) 0.421 ======================= Grid point 724 (121/165) ======================= q-point: ( 0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 2.438 1.408 18.652) 18.863 1.958 ( 7.980 4.607 17.707) 19.961 2.575 ( -3.798 -2.193 -7.732) 8.889 2.748 ( 4.837 2.793 -12.416) 13.614 3.259 ( 20.100 11.605 18.610) 29.749 4.801 ( 4.416 2.550 -19.629) 20.281 5.940 ( 0.730 0.421 -0.522) 0.991 6.010 ( 6.668 3.850 -1.197) 7.792 8.648 ( -46.142 -26.640 3.290) 53.382 10.521 ( -3.108 -1.794 0.008) 3.588 11.041 ( 20.836 12.029 2.294) 24.168 11.869 ( -6.702 -3.869 -3.905) 8.669 11.927 ( -0.548 -0.316 0.186) 0.659 12.631 ( 21.019 12.135 -1.065) 24.294 15.448 ( -13.567 -7.833 1.896) 15.781 ======================= Grid point 725 (122/165) ======================= q-point: ( 0.13 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( 6.091 3.517 17.622) 18.974 2.176 ( 10.470 6.045 25.348) 28.084 2.573 ( 4.417 2.550 -17.764) 18.482 2.893 ( 8.116 4.686 -11.914) 15.158 3.793 ( 26.571 15.341 13.328) 33.451 4.947 ( 8.477 4.894 -15.680) 18.484 5.965 ( 1.518 0.876 -0.634) 1.864 6.204 ( 9.979 5.761 -3.168) 11.951 7.729 ( -33.990 -19.624 0.981) 39.261 10.408 ( -7.036 -4.062 -0.966) 8.182 11.209 ( -4.143 -2.392 9.118) 10.297 11.660 ( -10.931 -6.311 -11.111) 16.816 11.921 ( 0.103 0.059 1.205) 1.211 13.211 ( 26.119 15.080 -2.670) 30.277 15.094 ( -15.973 -9.222 5.842) 19.348 ======================= Grid point 726 (123/165) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( 7.864 4.540 14.295) 16.935 2.376 ( 7.273 4.199 20.980) 22.599 2.805 ( 15.868 9.161 -16.969) 24.974 3.107 ( 10.842 6.260 -10.101) 16.086 4.402 ( 26.812 15.480 10.136) 32.577 5.169 ( 11.097 6.407 -12.665) 18.017 6.009 ( 2.345 1.354 -0.751) 2.810 6.426 ( 9.231 5.330 -5.060) 11.799 7.150 ( -17.958 -10.368 -2.711) 20.912 10.210 ( -10.437 -6.026 -1.099) 12.101 10.937 ( -18.056 -10.424 8.688) 22.587 11.423 ( -10.250 -5.918 -10.925) 16.106 11.934 ( 1.149 0.663 1.508) 2.008 13.674 ( 14.420 8.326 -4.507) 17.250 14.796 ( -10.045 -5.799 10.356) 15.549 ======================= Grid point 727 (124/165) ======================= q-point: ( 0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( 7.779 4.491 9.904) 13.370 2.532 ( 7.119 4.110 9.796) 12.788 3.213 ( 18.899 10.912 -7.495) 23.074 3.367 ( 12.023 6.941 -7.448) 15.754 4.940 ( 19.943 11.514 6.919) 24.045 5.452 ( 14.836 8.565 -10.461) 20.072 6.069 ( 2.953 1.705 -0.865) 3.518 6.591 ( 5.096 2.942 -4.978) 7.708 6.913 ( -3.636 -2.099 -5.370) 6.817 9.953 ( -12.238 -7.066 -0.504) 14.140 10.498 ( -19.547 -11.285 3.132) 22.787 11.180 ( -11.816 -6.822 -5.427) 14.684 11.971 ( 2.006 1.158 1.134) 2.579 13.868 ( 3.871 2.235 -5.840) 7.354 14.642 ( -4.366 -2.521 12.836) 13.790 ======================= Grid point 728 (125/165) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.445 ( 6.483 3.743 5.564) 9.327 2.699 ( 7.712 4.453 4.326) 9.900 3.591 ( 13.959 8.059 -2.658) 16.336 3.627 ( 10.858 6.269 -4.553) 13.339 5.276 ( 11.148 6.437 1.344) 12.943 5.835 ( 18.213 10.515 -5.602) 21.764 6.136 ( 2.994 1.729 -0.953) 3.586 6.663 ( 2.086 1.204 -2.456) 3.440 6.933 ( 3.649 2.107 -6.617) 7.845 9.680 ( -11.643 -6.722 0.284) 13.447 10.115 ( -13.869 -8.007 -0.284) 16.017 10.893 ( -13.563 -7.831 -1.969) 15.785 12.020 ( 2.254 1.302 0.493) 2.649 13.897 ( -0.321 -0.186 -5.134) 5.147 14.570 ( -2.581 -1.490 11.441) 11.822 ======================= Grid point 729 (126/165) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.569 ( 4.530 2.615 1.859) 5.551 2.866 ( 6.925 3.998 0.646) 8.022 3.815 ( 6.122 3.534 -0.613) 7.095 3.835 ( 7.323 4.228 -1.852) 8.656 5.483 ( 7.600 4.388 -0.478) 8.789 6.197 ( 2.237 1.292 -0.970) 2.759 6.204 ( 13.680 7.898 -2.051) 15.929 6.697 ( 0.807 0.466 -1.168) 1.494 7.022 ( 3.621 2.091 -4.363) 6.043 9.451 ( -8.400 -4.850 0.808) 9.733 9.894 ( -5.897 -3.405 -1.933) 7.079 10.592 ( -12.687 -7.325 -0.529) 14.659 12.066 ( 1.764 1.019 -0.059) 2.038 13.881 ( -0.857 -0.495 -3.167) 3.318 14.519 ( -1.754 -1.013 7.482) 7.751 ======================= Grid point 730 (127/165) ======================= q-point: ( 0.47 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.645 ( 2.208 1.275 -1.017) 2.745 2.993 ( 4.037 2.331 -3.406) 5.774 3.888 ( 1.072 0.619 0.662) 1.404 3.942 ( 2.048 1.183 0.450) 2.408 5.605 ( 2.895 1.671 -0.076) 3.344 6.231 ( 0.784 0.452 -0.883) 1.264 6.407 ( 3.661 2.113 2.107) 4.723 6.703 ( 0.257 0.148 -1.833) 1.857 7.073 ( 0.534 0.308 -0.567) 0.838 9.321 ( -2.987 -1.725 0.903) 3.565 9.828 ( -1.033 -0.597 -1.780) 2.143 10.372 ( -5.579 -3.221 -0.934) 6.510 12.094 ( 0.674 0.389 -0.358) 0.856 13.861 ( -0.962 -0.556 -0.573) 1.250 14.505 ( 0.754 0.435 2.239) 2.402 ======================= Grid point 731 (128/165) ======================= q-point: (-0.47 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.667 ( -0.245 -0.141 -3.011) 3.024 3.030 ( -1.026 -0.593 -6.632) 6.737 3.890 ( -0.625 -0.361 0.380) 0.816 3.921 ( -3.907 -2.256 2.336) 5.080 5.599 ( -3.489 -2.014 0.469) 4.056 6.230 ( -0.909 -0.525 -0.745) 1.287 6.352 ( -8.049 -4.647 6.632) 11.418 6.720 ( 0.760 0.439 -2.606) 2.750 7.034 ( -4.021 -2.322 2.686) 5.365 9.324 ( 3.221 1.859 0.648) 3.775 9.812 ( -0.182 -0.105 -0.275) 0.346 10.387 ( 6.557 3.786 -2.209) 7.887 12.094 ( -0.619 -0.358 -0.402) 0.821 13.837 ( -1.069 -0.617 1.695) 2.097 14.558 ( 3.905 2.255 -2.669) 5.240 ======================= Grid point 732 (129/165) ======================= q-point: (-0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.635 ( -2.576 -1.487 -4.073) 5.044 2.948 ( -6.044 -3.489 -6.160) 9.309 3.772 ( -9.182 -5.301 3.784) 11.258 3.849 ( -3.784 -2.185 -4.377) 6.185 5.462 ( -8.143 -4.701 1.477) 9.518 6.075 ( -16.241 -9.377 9.370) 20.964 6.193 ( -2.283 -1.318 -0.650) 2.715 6.718 ( -1.072 -0.619 -2.106) 2.443 6.912 ( -6.192 -3.575 4.658) 8.534 9.457 ( 8.379 4.837 0.301) 9.680 9.864 ( 5.730 3.308 0.840) 6.670 10.611 ( 12.219 7.055 -2.201) 14.280 12.069 ( -1.587 -0.916 -0.312) 1.859 13.818 ( -0.558 -0.322 2.980) 3.049 14.665 ( 5.222 3.015 -6.034) 8.531 ======================= Grid point 733 (130/165) ======================= q-point: (-0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.553 ( -4.653 -2.686 -3.992) 6.693 2.777 ( -8.764 -5.060 -1.924) 10.301 3.525 ( -12.464 -7.196 4.405) 15.051 3.679 ( -11.953 -6.901 -11.845) 18.188 5.273 ( -8.162 -4.712 1.721) 9.581 5.644 ( -21.718 -12.539 11.812) 27.720 6.133 ( -2.980 -1.720 -0.610) 3.494 6.668 ( -3.495 -2.018 -2.212) 4.602 6.796 ( -3.220 -1.859 5.008) 6.238 9.681 ( 11.199 6.466 0.230) 12.934 10.085 ( 14.081 8.129 2.487) 16.448 10.892 ( 12.263 7.080 -1.793) 14.274 12.029 ( -1.856 -1.071 -0.326) 2.167 13.808 ( -0.576 -0.332 3.724) 3.783 14.776 ( 4.491 2.593 -7.970) 9.509 ======================= Grid point 734 (131/165) ======================= q-point: (-0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.428 ( -6.468 -3.734 -2.178) 7.780 2.565 ( -10.174 -5.874 6.335) 13.347 3.236 ( -12.883 -7.438 3.334) 15.245 3.331 ( -17.909 -10.340 -18.068) 27.461 5.006 ( -21.458 -12.389 3.598) 25.037 5.216 ( -10.852 -6.266 8.391) 15.081 6.065 ( -2.935 -1.694 -0.562) 3.435 6.560 ( -6.157 -3.555 -2.203) 7.443 6.812 ( 5.672 3.274 3.650) 7.497 9.939 ( 11.486 6.631 0.684) 13.280 10.484 ( 21.020 12.136 4.729) 24.729 11.140 ( 9.599 5.542 -1.981) 11.260 11.991 ( -1.445 -0.834 -0.671) 1.799 13.770 ( -3.638 -2.100 3.987) 5.792 14.865 ( 3.719 2.147 -8.314) 9.358 ======================= Grid point 735 (132/165) ======================= q-point: (-0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.267 ( -7.785 -4.495 2.006) 9.210 2.317 ( -12.032 -6.947 18.337) 23.006 2.951 ( -14.549 -8.400 -22.098) 27.759 2.971 ( -10.444 -6.030 -0.144) 12.061 4.419 ( -28.107 -16.227 9.978) 33.954 5.050 ( -6.583 -3.800 -3.491) 8.364 6.006 ( -2.332 -1.346 -0.481) 2.735 6.394 ( -8.514 -4.915 -2.219) 10.078 7.087 ( 19.570 11.299 2.832) 22.774 10.181 ( 9.843 5.683 1.522) 11.468 10.992 ( 23.286 13.444 7.214) 27.840 11.311 ( 5.550 3.204 -4.043) 7.577 11.966 ( -0.753 -0.435 -1.316) 1.578 13.601 ( -12.498 -7.216 2.738) 14.689 14.968 ( 6.224 3.593 -5.951) 9.330 ======================= Grid point 736 (133/165) ======================= q-point: (-0.13 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.051 ( -10.721 -6.190 24.578) 27.520 2.090 ( -7.797 -4.501 7.731) 11.867 2.710 ( -6.930 -4.001 -17.691) 19.417 2.781 ( -6.386 -3.687 -4.993) 8.905 3.798 ( -26.636 -15.378 12.839) 33.329 4.906 ( -6.012 -3.471 -12.451) 14.256 5.963 ( -1.486 -0.858 -0.407) 1.764 6.191 ( -9.195 -5.309 -1.967) 10.798 7.703 ( 35.446 20.465 3.375) 41.069 10.372 ( 7.130 4.116 2.197) 8.521 11.333 ( -1.425 -0.823 4.443) 4.738 11.502 ( 17.839 10.300 -3.189) 20.844 11.955 ( -0.286 -0.165 -1.864) 1.893 13.184 ( -24.334 -14.049 0.119) 28.099 15.171 ( 11.932 6.889 -1.536) 13.863 ======================= Grid point 737 (134/165) ======================= q-point: (-0.07 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( -4.793 -2.767 21.798) 22.489 1.934 ( -5.818 -3.359 13.044) 14.672 2.640 ( 0.563 0.325 -9.267) 9.290 2.685 ( -2.230 -1.287 -9.029) 9.389 3.263 ( -20.251 -11.692 17.642) 29.292 4.795 ( -3.640 -2.102 -19.176) 19.631 5.939 ( -0.671 -0.387 -0.388) 0.866 6.009 ( -6.422 -3.708 -1.100) 7.496 8.645 ( 46.684 26.953 3.582) 54.025 10.497 ( 3.986 2.301 2.160) 5.085 11.076 ( -23.229 -13.411 -0.602) 26.829 11.826 ( 9.924 5.730 -0.201) 11.461 11.950 ( -0.295 -0.170 -1.825) 1.856 12.629 ( -20.601 -11.894 -0.879) 23.804 15.460 ( 12.040 6.951 0.713) 13.921 ======================= Grid point 739 (135/165) ======================= q-point: ( 0.07 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 1.271 8.527 19.077) 20.935 2.089 ( 8.089 8.575 18.160) 21.651 2.596 ( -2.564 4.760 -13.080) 14.154 2.815 ( 7.269 5.134 -10.735) 13.944 3.638 ( 14.414 25.422 14.150) 32.469 4.885 ( 4.804 5.803 -15.675) 17.391 5.957 ( 0.905 1.365 -0.502) 1.713 6.140 ( 5.563 8.882 -2.191) 10.707 7.936 ( -21.737 -39.297 2.740) 44.992 10.431 ( -2.109 -6.750 0.803) 7.117 11.264 ( -1.376 5.955 4.722) 7.723 11.661 ( -3.357 -16.359 -4.751) 17.363 11.937 ( -1.346 0.559 -1.195) 1.885 13.046 ( 16.357 26.774 -1.273) 31.401 15.218 ( -10.664 -13.682 2.002) 17.462 ======================= Grid point 740 (136/165) ======================= q-point: ( 0.13 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.084 ( 4.051 10.505 14.996) 18.752 2.322 ( 7.765 9.078 23.366) 26.243 2.695 ( 7.045 9.749 -19.822) 23.186 3.016 ( 8.907 8.346 -10.400) 16.036 4.184 ( 20.782 23.805 11.110) 33.496 5.059 ( 8.672 6.224 -12.064) 16.108 5.995 ( 1.556 2.249 -0.652) 2.811 6.340 ( 7.878 7.733 -3.999) 11.742 7.300 ( -17.139 -21.892 -0.494) 27.807 10.287 ( -6.458 -8.087 -0.532) 10.363 11.103 ( -14.126 -10.682 10.793) 20.740 11.449 ( -3.831 -12.935 -11.150) 17.502 11.933 ( 0.079 1.145 0.243) 1.173 13.543 ( 14.897 16.752 -2.359) 22.542 14.911 ( -11.402 -8.694 5.568) 15.381 ======================= Grid point 741 (137/165) ======================= q-point: ( 0.20 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( 4.835 12.440 10.308) 16.864 2.502 ( 3.986 8.929 14.191) 17.234 3.014 ( 16.634 11.746 -11.789) 23.530 3.271 ( 10.111 10.818 -8.483) 17.066 4.748 ( 19.839 19.355 8.750) 29.065 5.289 ( 12.151 5.653 -10.262) 16.879 6.052 ( 2.056 3.152 -0.804) 3.849 6.528 ( 6.493 4.841 -5.091) 9.566 6.952 ( -6.700 -8.828 -3.502) 11.623 10.065 ( -9.868 -8.758 -0.788) 13.217 10.682 ( -17.899 -15.979 5.481) 24.612 11.252 ( -6.902 -10.616 -6.551) 14.257 11.962 ( 1.302 2.376 0.860) 2.843 13.833 ( 5.960 7.211 -4.274) 10.285 14.694 ( -6.562 -4.693 9.604) 12.543 ======================= Grid point 742 (138/165) ======================= q-point: ( 0.27 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.475 ( 3.000 15.067 5.922) 16.464 2.651 ( 4.257 8.195 6.984) 11.578 3.407 ( 16.593 8.701 -4.559) 19.283 3.552 ( 9.586 12.185 -5.840) 16.567 5.166 ( 11.671 11.184 3.891) 16.626 5.605 ( 18.381 6.951 -6.819) 20.800 6.122 ( 2.182 3.795 -0.976) 4.485 6.635 ( 2.861 1.625 -3.356) 4.700 6.888 ( 2.773 -0.275 -5.903) 6.528 9.801 ( -11.101 -8.377 -0.310) 13.911 10.255 ( -14.796 -13.271 1.345) 19.921 11.004 ( -10.222 -10.771 -2.811) 15.113 12.017 ( 1.466 3.764 0.685) 4.097 13.914 ( -0.394 2.190 -5.268) 5.719 14.584 ( -2.566 -3.532 11.092) 11.921 ======================= Grid point 743 (139/165) ======================= q-point: ( 0.33 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.648 ( -1.342 17.047 2.817) 17.330 2.808 ( 5.821 6.613 2.609) 9.188 3.702 ( 10.745 4.055 -1.317) 11.560 3.805 ( 6.317 11.090 -3.000) 13.110 5.399 ( 7.777 5.863 -0.303) 9.744 5.984 ( 17.954 4.484 -2.544) 18.679 6.196 ( 2.053 4.324 -1.207) 4.937 6.681 ( 1.583 0.582 -1.462) 2.233 6.972 ( 4.786 2.114 -5.497) 7.589 9.549 ( -9.664 -6.762 0.370) 11.801 9.958 ( -8.016 -7.834 -1.067) 11.259 10.712 ( -11.683 -10.541 -0.793) 15.755 12.077 ( 0.655 4.707 0.230) 4.758 13.902 ( -1.786 0.535 -4.245) 4.636 14.520 ( -1.169 -3.561 9.006) 9.754 ======================= Grid point 744 (140/165) ======================= q-point: ( 0.40 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.756 ( -4.767 15.859 0.934) 16.586 2.961 ( 4.489 5.935 -1.851) 7.668 3.849 ( 4.430 0.664 0.403) 4.498 3.964 ( 1.241 8.423 -0.837) 8.555 5.553 ( 5.347 2.507 -0.531) 5.930 6.208 ( 4.865 0.019 -0.414) 4.882 6.309 ( 7.547 2.377 -0.452) 7.925 6.698 ( 0.400 -0.396 -1.202) 1.327 7.060 ( 2.561 2.088 -2.334) 4.046 9.365 ( -5.488 -4.084 0.764) 6.883 9.832 ( -1.518 -2.825 -1.963) 3.760 10.439 ( -8.677 -8.182 -0.354) 11.931 12.124 ( -0.802 4.891 -0.160) 4.959 13.878 ( -1.447 0.112 -2.016) 2.484 14.481 ( 0.591 -2.861 4.707) 5.540 ======================= Grid point 745 (141/165) ======================= q-point: ( 0.47 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.798 ( -7.074 13.481 -0.584) 15.235 3.051 ( 0.065 3.707 -5.830) 6.909 3.886 ( 0.587 -0.554 0.939) 1.238 4.007 ( -4.128 5.463 0.966) 6.915 5.609 ( 0.294 -1.310 0.145) 1.351 6.239 ( -0.010 -0.373 -0.317) 0.490 6.372 ( -0.005 -4.772 3.603) 5.979 6.702 ( 0.988 -0.416 -2.034) 2.299 7.077 ( -2.223 0.221 1.015) 2.454 9.299 ( 0.525 -0.618 0.702) 1.072 9.807 ( -0.206 -1.488 -0.932) 1.768 10.322 ( 2.032 -1.876 -1.492) 3.143 12.142 ( -2.459 4.321 -0.339) 4.983 13.854 ( -1.401 -0.106 0.589) 1.523 14.497 ( 3.813 -1.291 -0.315) 4.038 ======================= Grid point 747 (142/165) ======================= q-point: (-0.47 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.780 ( -9.030 10.792 -1.851) 14.193 3.025 ( -5.280 0.148 -6.813) 8.620 3.856 ( -3.677 -2.524 0.361) 4.474 3.942 ( -7.896 3.699 0.173) 8.721 5.536 ( -5.485 -4.264 1.047) 7.025 6.173 ( -6.327 -8.983 4.782) 11.983 6.258 ( -5.649 -0.839 1.835) 5.998 6.713 ( 0.650 -1.138 -1.833) 2.253 6.992 ( -6.436 -1.898 3.219) 7.442 9.370 ( 6.426 2.754 0.343) 6.999 9.807 ( 2.655 -0.234 0.309) 2.683 10.459 ( 11.612 3.437 -2.128) 12.296 12.125 ( -3.753 3.206 -0.296) 4.945 13.833 ( -1.081 0.308 2.365) 2.618 14.578 ( 6.375 -0.376 -4.226) 7.658 ======================= Grid point 748 (143/165) ======================= q-point: (-0.40 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.705 ( -10.517 7.519 -2.709) 13.209 2.891 ( -8.965 -2.029 -3.814) 9.951 3.684 ( -11.811 -4.421 2.674) 12.891 3.820 ( -10.214 -0.584 -7.731) 12.824 5.372 ( -8.082 -3.915 2.195) 9.245 5.854 ( -17.015 -12.558 9.371) 23.131 6.187 ( -4.187 0.440 -0.467) 4.236 6.693 ( -1.459 -1.790 -1.511) 2.759 6.856 ( -6.327 -2.076 3.866) 7.700 9.553 ( 10.499 4.847 -0.004) 11.564 9.930 ( 10.707 3.408 1.479) 11.334 10.723 ( 14.157 4.390 -1.761) 14.926 12.082 ( -4.152 1.847 -0.196) 4.549 13.827 ( -0.705 1.408 3.270) 3.629 14.686 ( 6.830 -0.953 -6.519) 9.490 ======================= Grid point 749 (144/165) ======================= q-point: (-0.33 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.573 ( -11.214 3.048 -2.554) 11.898 2.703 ( -10.878 -1.803 2.579) 11.324 3.405 ( -14.723 -6.280 1.509) 16.077 3.556 ( -17.447 -4.828 -13.133) 22.365 5.207 ( -10.163 -1.777 0.312) 10.322 5.399 ( -20.654 -11.783 11.901) 26.591 6.118 ( -4.238 0.036 -0.583) 4.278 6.625 ( -4.489 -2.137 -2.167) 5.423 6.780 ( -0.317 0.207 3.365) 3.386 9.797 ( 12.236 5.275 0.053) 13.325 10.234 ( 19.205 6.859 3.388) 20.672 10.991 ( 12.867 3.222 -1.654) 13.367 12.028 ( -3.476 0.541 -0.320) 3.532 13.824 ( -2.289 2.114 3.722) 4.855 14.779 ( 6.106 -2.272 -7.296) 9.781 ======================= Grid point 750 (145/165) ======================= q-point: (-0.27 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.389 ( -11.209 -2.311 1.938) 11.608 2.496 ( -12.697 -0.183 11.137) 16.891 3.075 ( -15.172 -9.417 -8.452) 19.756 3.211 ( -17.536 -1.564 -10.539) 20.519 4.782 ( -28.953 -9.392 8.109) 31.500 5.146 ( -7.245 -1.146 0.274) 7.340 6.050 ( -3.738 -0.110 -0.572) 3.783 6.500 ( -7.782 -2.247 -2.648) 8.522 6.889 ( 11.762 4.127 2.131) 12.646 10.050 ( 11.747 4.527 0.578) 12.603 10.686 ( 25.005 8.123 5.795) 26.922 11.206 ( 9.674 1.626 -2.864) 10.219 11.981 ( -2.055 -0.499 -0.791) 2.258 13.758 ( -8.653 0.975 3.149) 9.259 14.858 ( 6.878 -2.743 -5.830) 9.424 ======================= Grid point 751 (146/165) ======================= q-point: (-0.20 0.07 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( -11.188 -5.554 13.140) 18.129 2.280 ( -13.370 1.497 16.172) 21.037 2.766 ( -10.284 -7.678 -16.576) 20.963 2.961 ( -12.737 1.909 -8.778) 15.587 4.189 ( -31.323 -6.642 11.035) 33.868 5.013 ( -8.229 0.207 -8.435) 11.786 5.994 ( -2.744 -0.084 -0.517) 2.793 6.327 ( -10.325 -1.633 -2.748) 10.809 7.274 ( 28.061 6.473 1.879) 28.859 10.268 ( 9.683 3.126 1.081) 10.232 11.168 ( 21.772 2.624 11.460) 24.743 11.357 ( 7.763 3.696 -9.309) 12.672 11.951 ( -0.578 -1.130 -1.314) 1.827 13.512 ( -21.042 -1.515 0.788) 21.112 14.986 ( 11.737 -1.734 -1.656) 11.980 ======================= Grid point 756 (147/165) ======================= q-point: ( 0.13 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( 4.027 13.575 8.273) 16.399 2.524 ( 7.344 11.458 15.185) 20.391 2.940 ( 6.154 15.284 -14.757) 22.119 3.222 ( 9.623 12.987 -8.592) 18.305 4.678 ( 14.252 26.408 9.284) 31.412 5.173 ( 7.510 5.182 -6.302) 11.089 6.051 ( 2.079 3.457 -0.673) 4.090 6.485 ( 4.925 6.840 -3.950) 9.309 6.950 ( -5.641 -13.290 -0.610) 14.450 10.102 ( -5.676 -10.864 -0.271) 12.261 10.767 ( -13.177 -22.046 6.650) 26.531 11.232 ( -3.838 -9.982 -5.132) 11.862 11.969 ( 0.853 2.680 -0.251) 2.824 13.796 ( 7.680 8.625 -0.029) 11.549 14.777 ( -8.581 -5.089 1.300) 10.061 ======================= Grid point 757 (148/165) ======================= q-point: ( 0.20 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( 5.690 13.835 3.876) 15.453 2.737 ( 2.382 15.913 10.214) 19.059 3.240 ( 12.822 11.210 -7.857) 18.756 3.526 ( 9.772 15.252 -7.020) 19.426 5.120 ( 10.155 18.099 6.939) 21.882 5.383 ( 13.729 4.358 -5.633) 15.466 6.127 ( 2.274 4.373 -0.836) 4.999 6.604 ( 3.173 2.876 -3.497) 5.529 6.839 ( 1.308 -2.415 -3.272) 4.272 9.876 ( -8.388 -10.566 -0.790) 13.513 10.342 ( -13.173 -17.987 3.043) 22.501 11.035 ( -6.975 -11.711 -2.587) 13.874 12.030 ( 2.003 4.599 0.402) 5.032 13.929 ( 2.167 2.514 -2.270) 4.022 14.613 ( -5.753 -3.789 5.261) 8.668 ======================= Grid point 758 (149/165) ======================= q-point: ( 0.27 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.770 ( 6.121 11.370 0.792) 12.937 2.917 ( -2.786 22.207 6.042) 23.182 3.542 ( 12.797 5.106 -2.126) 13.941 3.823 ( 7.265 15.266 -4.807) 17.577 5.353 ( 5.182 7.792 0.488) 9.370 5.717 ( 17.999 4.540 -1.210) 18.602 6.208 ( 2.019 4.799 -1.003) 5.302 6.658 ( 1.781 0.645 -1.644) 2.508 6.908 ( 5.227 2.564 -4.818) 7.556 9.632 ( -8.923 -9.019 -0.473) 12.696 10.007 ( -8.956 -11.687 0.430) 14.730 10.778 ( -9.460 -12.376 -0.867) 15.601 12.116 ( 1.614 6.289 0.442) 6.508 13.942 ( -1.552 0.581 -3.797) 4.143 14.506 ( -2.532 -4.492 7.184) 8.843 ======================= Grid point 759 (150/165) ======================= q-point: ( 0.33 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.950 ( 3.801 7.968 1.221) 8.912 3.074 ( -6.412 25.526 0.112) 26.319 3.752 ( 8.321 1.358 1.198) 8.516 4.045 ( 2.288 13.331 -2.676) 13.788 5.491 ( 4.916 3.402 -1.236) 6.105 6.008 ( 14.367 -2.028 0.326) 14.514 6.285 ( 1.666 4.455 -1.038) 4.868 6.680 ( 0.976 -0.822 -1.182) 1.740 7.028 ( 4.521 3.948 -3.107) 6.758 9.419 ( -6.854 -6.715 0.196) 9.598 9.828 ( -2.720 -5.105 -1.273) 5.923 10.497 ( -9.390 -11.412 -0.018) 14.779 12.196 ( -0.132 7.216 0.170) 7.220 13.913 ( -2.148 0.627 -3.164) 3.876 14.436 ( -0.180 -5.020 5.722) 7.614 ======================= Grid point 760 (151/165) ======================= q-point: ( 0.40 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.049 ( -1.599 8.658 2.313) 9.103 3.177 ( -8.113 19.964 -5.008) 22.124 3.855 ( 3.115 0.944 1.897) 3.767 4.154 ( -3.325 10.852 -1.040) 11.398 5.572 ( 2.632 -0.580 -0.572) 2.755 6.147 ( 7.775 -7.563 1.280) 10.922 6.339 ( 0.414 2.089 -0.355) 2.159 6.681 ( 0.700 -1.359 -1.163) 1.921 7.109 ( 0.364 2.948 -0.428) 3.001 9.291 ( -1.918 -3.587 0.468) 4.094 9.791 ( 0.454 -1.317 -1.337) 1.930 10.286 ( -3.064 -7.401 -0.400) 8.020 12.244 ( -2.525 7.046 -0.119) 7.486 13.886 ( -2.029 0.821 -0.890) 2.362 14.412 ( 2.918 -4.263 1.924) 5.513 ======================= Grid point 761 (152/165) ======================= q-point: (-0.53 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.063 ( -6.669 8.345 0.872) 10.718 3.178 ( -10.589 12.887 -4.866) 17.375 3.879 ( -1.335 0.355 -0.020) 1.381 4.146 ( -8.502 8.539 -0.742) 12.073 5.558 ( -1.841 -3.735 0.736) 4.228 6.129 ( 0.803 -11.174 3.118) 11.629 6.329 ( -3.121 1.187 0.237) 3.347 6.682 ( 1.130 -1.660 -1.072) 2.277 7.085 ( -5.174 0.636 1.497) 5.424 9.293 ( 4.264 -0.074 0.279) 4.274 9.777 ( -0.142 -1.471 -0.084) 1.480 10.298 ( 8.829 -0.677 -1.500) 8.981 12.245 ( -4.767 5.773 -0.212) 7.490 13.862 ( -1.731 1.081 1.384) 2.466 14.454 ( 6.145 -3.155 -1.957) 7.180 ======================= Grid point 762 (153/165) ======================= q-point: (-0.47 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.980 ( -10.161 3.649 -2.186) 11.015 3.088 ( -13.537 11.183 -0.514) 17.566 3.796 ( -7.017 -3.870 -1.290) 8.117 4.041 ( -12.402 5.779 -4.087) 14.279 5.453 ( -5.562 -3.503 2.240) 6.945 5.951 ( -8.389 -12.116 5.717) 15.807 6.274 ( -4.731 1.446 -0.246) 4.953 6.681 ( 0.569 -1.897 -0.757) 2.120 6.966 ( -8.109 -0.663 1.910) 8.358 9.423 ( 9.274 2.485 -0.188) 9.603 9.807 ( 5.664 0.272 0.691) 5.712 10.513 ( 14.326 2.016 -1.400) 14.535 12.198 ( -6.110 3.743 -0.071) 7.166 13.856 ( -0.741 2.161 2.482) 3.373 14.542 ( 7.570 -3.249 -4.188) 9.241 ======================= Grid point 763 (154/165) ======================= q-point: (-0.40 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.805 ( -12.158 -0.180 -2.194) 12.356 2.945 ( -15.456 9.283 3.126) 18.299 3.574 ( -12.457 -7.145 -2.022) 14.502 3.828 ( -17.059 1.029 -8.331) 19.012 5.335 ( -6.234 0.551 2.140) 6.614 5.623 ( -17.396 -10.225 7.499) 21.527 6.203 ( -5.061 0.927 -0.534) 5.173 6.658 ( -1.503 -1.565 -0.983) 2.382 6.835 ( -6.004 0.023 0.944) 6.077 9.633 ( 12.053 3.097 -0.589) 12.458 9.991 ( 14.600 2.680 1.900) 14.965 10.781 ( 14.781 1.719 -1.146) 14.925 12.120 ( -6.062 1.619 0.050) 6.274 13.875 ( -0.492 3.434 2.749) 4.426 14.631 ( 7.243 -4.374 -4.622) 9.642 ======================= Grid point 764 (155/165) ======================= q-point: (-0.33 0.13 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( -13.285 -1.819 1.298) 13.472 2.749 ( -15.478 4.259 7.793) 17.844 3.263 ( -15.821 -6.877 -6.932) 18.592 3.515 ( -19.289 -0.035 -8.637) 21.135 5.178 ( -25.144 -4.273 6.581) 26.340 5.259 ( -6.117 1.276 0.784) 6.298 6.125 ( -4.871 0.408 -0.658) 4.932 6.596 ( -4.757 -0.637 -2.751) 5.532 6.800 ( 1.787 1.666 0.214) 2.453 9.873 ( 13.064 2.238 -0.512) 13.264 10.336 ( 22.381 3.155 3.723) 22.907 11.027 ( 12.844 0.883 -1.884) 13.011 12.035 ( -4.730 0.056 -0.084) 4.731 13.884 ( -3.399 3.485 2.113) 5.308 14.701 ( 6.828 -5.181 -2.914) 9.053 ======================= Grid point 772 (156/165) ======================= q-point: ( 0.20 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.783 ( 5.168 11.258 0.295) 12.391 3.086 ( 10.993 17.915 7.588) 22.347 3.449 ( 3.627 10.794 -5.467) 12.632 3.840 ( 9.320 16.384 -6.845) 20.054 5.366 ( 3.054 5.380 1.121) 6.287 5.527 ( 10.960 12.286 3.270) 16.786 6.214 ( 2.777 4.526 -0.712) 5.358 6.642 ( 0.824 1.217 -1.385) 2.020 6.856 ( 4.452 3.735 -2.314) 6.255 9.664 ( -6.391 -11.046 -0.917) 12.794 10.023 ( -7.701 -14.177 1.612) 16.214 10.796 ( -7.566 -12.987 -0.840) 15.054 12.135 ( 3.316 6.013 0.339) 6.875 13.938 ( 1.939 -1.090 -0.049) 2.225 14.542 ( -6.619 -3.682 0.782) 7.614 ======================= Grid point 773 (157/165) ======================= q-point: ( 0.27 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.967 ( 4.392 9.807 0.064) 10.746 3.415 ( -0.600 26.942 3.100) 27.126 3.602 ( 9.502 1.169 0.488) 9.586 4.123 ( 5.571 15.100 -5.386) 16.972 5.461 ( 3.115 3.347 -0.963) 4.672 5.773 ( 10.411 0.959 2.330) 10.712 6.301 ( 2.086 4.736 -0.710) 5.224 6.655 ( 0.629 -0.888 -1.159) 1.590 6.991 ( 5.371 5.866 -2.228) 8.259 9.456 ( -6.470 -9.030 -0.480) 11.119 9.824 ( -3.546 -6.717 -0.155) 7.597 10.530 ( -8.666 -12.983 -0.035) 15.609 12.250 ( 2.346 7.236 0.339) 7.614 13.942 ( -0.271 -0.269 -1.932) 1.969 14.413 ( -3.643 -5.031 3.188) 6.982 ======================= Grid point 774 (158/165) ======================= q-point: ( 0.33 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.113 ( 2.053 8.767 0.041) 9.004 3.525 ( -7.516 13.867 -3.283) 16.110 3.823 ( 6.210 12.020 7.083) 15.271 4.307 ( -0.242 13.370 -4.286) 14.042 5.526 ( 2.286 0.281 -1.594) 2.801 5.897 ( 9.628 -9.571 1.596) 13.669 6.370 ( 0.519 4.397 -0.592) 4.467 6.651 ( 0.722 -2.051 -1.011) 2.398 7.121 ( 2.865 5.277 -0.790) 6.057 9.291 ( -3.698 -6.311 0.008) 7.315 9.770 ( 0.690 -0.762 -1.041) 1.463 10.278 ( -6.460 -11.041 0.230) 12.794 12.341 ( -0.226 7.298 0.094) 7.302 13.932 ( -1.617 1.598 -1.855) 2.934 14.329 ( 0.324 -5.937 2.757) 6.554 ======================= Grid point 775 (159/165) ======================= q-point: ( 0.40 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.190 ( -2.494 6.721 -1.249) 7.277 3.494 ( -7.652 8.004 -0.263) 11.077 3.968 ( -4.343 12.723 4.083) 14.050 4.371 ( -6.305 11.334 -4.285) 13.659 5.535 ( 0.228 -3.003 -0.077) 3.013 5.926 ( 7.908 -13.986 1.377) 16.126 6.396 ( -2.057 3.417 -0.450) 4.014 6.644 ( 1.127 -2.327 -0.588) 2.651 7.168 ( -2.380 2.920 0.553) 3.807 9.227 ( 1.735 -2.882 0.080) 3.365 9.782 ( -0.894 0.276 -0.429) 1.029 10.159 ( 3.857 -5.490 -0.512) 6.729 12.376 ( -3.432 6.054 -0.124) 6.960 13.915 ( -2.662 2.378 0.137) 3.573 14.318 ( 4.849 -5.231 0.009) 7.132 ======================= Grid point 777 (160/165) ======================= q-point: (-0.53 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.144 ( -7.905 1.979 -2.881) 8.643 3.444 ( -9.589 10.995 4.004) 15.129 3.911 ( -10.870 2.409 0.319) 11.139 4.314 ( -11.636 7.701 -5.960) 15.173 5.487 ( -2.081 -2.615 2.042) 3.917 5.889 ( 2.103 -11.769 2.325) 12.179 6.367 ( -4.312 2.008 -0.407) 4.774 6.646 ( 1.365 -1.739 -0.454) 2.256 7.101 ( -7.324 0.906 0.884) 7.432 9.293 ( 7.420 -0.022 -0.168) 7.422 9.757 ( 0.019 -0.530 0.173) 0.558 10.290 ( 12.969 -0.326 -0.830) 13.000 12.343 ( -6.152 3.824 -0.062) 7.244 13.899 ( -1.847 2.605 1.413) 3.492 14.379 ( 7.296 -4.236 -1.915) 8.651 ======================= Grid point 778 (161/165) ======================= q-point: (-0.47 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.987 ( -10.704 -0.802 -1.825) 10.888 3.349 ( -17.032 12.787 6.136) 22.164 3.685 ( -10.800 -8.185 -3.058) 13.892 4.129 ( -16.043 2.400 -7.126) 17.718 5.429 ( -3.892 1.248 2.042) 4.569 5.756 ( -7.545 -6.421 3.866) 10.635 6.299 ( -5.218 0.851 -0.506) 5.311 6.652 ( 0.583 -0.776 -0.706) 1.201 6.967 ( -8.631 0.723 -0.255) 8.665 9.457 ( 11.041 0.928 -0.628) 11.098 9.816 ( 7.606 0.551 0.609) 7.650 10.536 ( 15.407 0.428 -0.535) 15.422 12.252 ( -7.412 1.456 0.197) 7.556 13.910 ( -0.138 2.914 1.213) 3.159 14.465 ( 7.387 -4.099 -1.679) 8.613 ======================= Grid point 789 (162/165) ======================= q-point: ( 0.27 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.152 ( 4.003 9.010 -1.199) 9.932 3.587 ( 3.369 -2.208 0.328) 4.042 3.910 ( 8.235 22.369 6.834) 24.797 4.391 ( 6.219 12.144 -8.321) 15.981 5.489 ( 2.647 -0.081 0.480) 2.691 5.748 ( -2.484 -3.317 1.725) 4.488 6.389 ( 2.476 4.255 -0.426) 4.941 6.629 ( -0.656 -1.629 -0.754) 1.911 7.116 ( 4.378 6.370 -0.128) 7.730 9.292 ( -4.377 -7.463 -0.305) 8.657 9.756 ( 0.283 -0.358 -0.288) 0.540 10.283 ( -7.485 -12.214 -0.021) 14.325 12.381 ( 3.277 5.797 0.092) 6.659 13.944 ( 1.986 0.788 -0.276) 2.154 14.312 ( -5.116 -5.256 0.463) 7.349 ======================= Grid point 790 (163/165) ======================= q-point: ( 0.33 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.284 ( 0.809 8.667 -0.858) 8.747 3.555 ( -1.038 -4.403 -1.379) 4.729 4.209 ( 0.008 18.978 12.798) 22.890 4.560 ( -1.043 12.986 -10.859) 16.960 5.510 ( 0.117 -1.584 -1.206) 1.995 5.657 ( 4.259 -13.837 1.193) 14.527 6.456 ( -0.027 4.410 -0.337) 4.423 6.602 ( 0.390 -2.977 -0.522) 3.048 7.214 ( 0.880 3.835 0.439) 3.959 9.186 ( -1.049 -4.126 -0.159) 4.260 9.799 ( 1.509 3.676 -0.474) 4.002 10.075 ( -3.028 -9.683 0.091) 10.146 12.460 ( -0.077 4.554 -0.109) 4.556 13.984 ( -0.746 3.837 -0.578) 3.952 14.208 ( 0.377 -6.506 0.803) 6.566 ======================= Grid point 791 (164/165) ======================= q-point: (-0.60 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 788 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.295 ( -7.141 3.110 -1.861) 8.008 3.536 ( 2.316 -0.102 0.442) 2.360 4.221 ( -14.505 8.359 11.796) 20.479 4.570 ( -10.207 7.253 -11.863) 17.249 5.483 ( 0.062 -0.939 1.320) 1.621 5.671 ( 9.860 -9.950 -0.116) 14.009 6.456 ( -3.806 2.239 -0.387) 4.432 6.600 ( 2.201 -1.732 -0.334) 2.820 7.212 ( -4.117 1.361 0.660) 4.386 9.186 ( 4.134 -1.176 -0.183) 4.302 9.795 ( -4.263 0.807 -0.089) 4.339 10.080 ( 10.199 -2.480 -0.277) 10.500 12.461 ( -3.861 2.318 -0.145) 4.506 13.973 ( -3.833 3.004 0.420) 4.888 14.220 ( 6.604 -4.176 -0.373) 7.823 ======================= Grid point 805 (165/165) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.439 ( -3.128 -6.256 -1.021) 7.069 3.439 ( 3.128 6.256 -1.021) 7.069 4.397 ( -0.000 -0.000 16.806) 16.806 4.737 ( -0.000 -0.000 -15.084) 15.084 5.483 ( -0.372 -0.744 -0.007) 0.831 5.483 ( 0.372 0.744 -0.007) 0.831 6.536 ( -1.700 -3.401 -0.299) 3.814 6.536 ( 1.700 3.401 -0.299) 3.814 7.254 ( -0.000 -0.000 0.734) 0.734 9.144 ( -0.000 -0.000 -0.224) 0.224 9.908 ( -3.314 -6.629 -0.102) 7.412 9.908 ( 3.314 6.629 -0.102) 7.412 12.506 ( -0.000 -0.000 -0.214) 0.214 14.082 ( -2.803 -5.607 0.071) 6.269 14.082 ( 2.803 5.607 0.071) 6.269 =================== 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 3/23625 10.0 5621.426 5621.426 7487.453 0.000 0.000 0.000 3/23625 20.0 1795.571 1795.571 1659.111 0.000 0.000 0.000 3/23625 30.0 732.713 732.713 585.621 0.000 0.000 0.000 3/23625 40.0 377.733 377.733 277.308 0.000 0.000 0.000 3/23625 50.0 233.237 233.237 161.923 0.000 0.000 0.000 3/23625 60.0 161.999 161.999 108.541 0.000 0.000 0.000 3/23625 70.0 121.287 121.287 79.493 0.000 0.000 0.000 3/23625 80.0 95.521 95.521 61.783 0.000 0.000 0.000 3/23625 90.0 78.034 78.034 50.084 0.000 0.000 0.000 3/23625 100.0 65.551 65.551 41.889 0.000 0.000 0.000 3/23625 110.0 56.290 56.290 35.887 0.000 0.000 0.000 3/23625 120.0 49.205 49.205 31.333 0.000 0.000 0.000 3/23625 130.0 43.643 43.643 27.778 0.000 0.000 0.000 3/23625 140.0 39.182 39.182 24.936 0.000 0.000 0.000 3/23625 150.0 35.536 35.536 22.619 0.000 0.000 0.000 3/23625 160.0 32.508 32.508 20.696 0.000 0.000 0.000 3/23625 170.0 29.957 29.957 19.077 0.000 0.000 0.000 3/23625 180.0 27.781 27.781 17.697 0.000 0.000 0.000 3/23625 190.0 25.905 25.905 16.507 0.000 0.000 0.000 3/23625 200.0 24.272 24.272 15.470 0.000 0.000 0.000 3/23625 210.0 22.837 22.837 14.559 0.000 0.000 0.000 3/23625 220.0 21.566 21.566 13.753 0.000 0.000 0.000 3/23625 230.0 20.434 20.434 13.033 0.000 0.000 0.000 3/23625 240.0 19.418 19.418 12.388 0.000 0.000 0.000 3/23625 250.0 18.502 18.502 11.806 0.000 0.000 0.000 3/23625 260.0 17.671 17.671 11.277 0.000 0.000 0.000 3/23625 270.0 16.914 16.914 10.796 0.000 0.000 0.000 3/23625 280.0 16.221 16.221 10.355 0.000 0.000 0.000 3/23625 290.0 15.585 15.585 9.950 0.000 0.000 0.000 3/23625 300.0 14.998 14.998 9.577 0.000 0.000 0.000 3/23625 310.0 14.455 14.455 9.231 0.000 0.000 0.000 3/23625 320.0 13.952 13.952 8.910 0.000 0.000 0.000 3/23625 330.0 13.483 13.483 8.612 0.000 0.000 0.000 3/23625 340.0 13.046 13.046 8.333 0.000 0.000 0.000 3/23625 350.0 12.637 12.637 8.073 0.000 0.000 0.000 3/23625 360.0 12.254 12.254 7.828 0.000 0.000 0.000 3/23625 370.0 11.894 11.894 7.599 0.000 0.000 0.000 3/23625 380.0 11.555 11.555 7.383 0.000 0.000 0.000 3/23625 390.0 11.235 11.235 7.179 0.000 0.000 0.000 3/23625 400.0 10.933 10.933 6.986 0.000 0.000 0.000 3/23625 410.0 10.648 10.648 6.804 0.000 0.000 0.000 3/23625 420.0 10.377 10.377 6.632 0.000 0.000 0.000 3/23625 430.0 10.120 10.120 6.468 0.000 0.000 0.000 3/23625 440.0 9.876 9.876 6.312 0.000 0.000 0.000 3/23625 450.0 9.643 9.643 6.163 0.000 0.000 0.000 3/23625 460.0 9.422 9.422 6.022 0.000 0.000 0.000 3/23625 470.0 9.210 9.210 5.887 0.000 0.000 0.000 3/23625 480.0 9.008 9.008 5.758 0.000 0.000 0.000 3/23625 490.0 8.815 8.815 5.635 0.000 0.000 0.000 3/23625 500.0 8.630 8.630 5.517 0.000 0.000 0.000 3/23625 510.0 8.453 8.453 5.404 0.000 0.000 0.000 3/23625 520.0 8.283 8.283 5.295 0.000 0.000 0.000 3/23625 530.0 8.120 8.120 5.191 0.000 0.000 0.000 3/23625 540.0 7.964 7.964 5.091 0.000 0.000 0.000 3/23625 550.0 7.813 7.813 4.995 0.000 0.000 0.000 3/23625 560.0 7.668 7.668 4.903 0.000 0.000 0.000 3/23625 570.0 7.529 7.529 4.814 0.000 0.000 0.000 3/23625 580.0 7.394 7.394 4.728 0.000 0.000 0.000 3/23625 590.0 7.265 7.265 4.645 0.000 0.000 0.000 3/23625 600.0 7.140 7.140 4.565 0.000 0.000 0.000 3/23625 610.0 7.019 7.019 4.488 0.000 0.000 0.000 3/23625 620.0 6.902 6.902 4.413 0.000 0.000 0.000 3/23625 630.0 6.789 6.789 4.341 0.000 0.000 0.000 3/23625 640.0 6.680 6.680 4.271 0.000 0.000 0.000 3/23625 650.0 6.574 6.574 4.204 0.000 0.000 0.000 3/23625 660.0 6.472 6.472 4.138 0.000 0.000 0.000 3/23625 670.0 6.373 6.373 4.075 0.000 0.000 0.000 3/23625 680.0 6.277 6.277 4.014 0.000 0.000 0.000 3/23625 690.0 6.183 6.183 3.954 0.000 0.000 0.000 3/23625 700.0 6.093 6.093 3.896 0.000 0.000 0.000 3/23625 710.0 6.005 6.005 3.840 0.000 0.000 0.000 3/23625 720.0 5.920 5.920 3.785 0.000 0.000 0.000 3/23625 730.0 5.837 5.837 3.733 0.000 0.000 0.000 3/23625 740.0 5.756 5.756 3.681 0.000 0.000 0.000 3/23625 750.0 5.678 5.678 3.631 0.000 0.000 0.000 3/23625 760.0 5.601 5.601 3.582 0.000 0.000 0.000 3/23625 770.0 5.527 5.527 3.535 0.000 0.000 0.000 3/23625 780.0 5.455 5.455 3.489 0.000 0.000 0.000 3/23625 790.0 5.385 5.385 3.444 0.000 0.000 0.000 3/23625 800.0 5.316 5.316 3.400 0.000 0.000 0.000 3/23625 810.0 5.249 5.249 3.357 0.000 0.000 0.000 3/23625 820.0 5.184 5.184 3.315 0.000 0.000 0.000 3/23625 830.0 5.121 5.121 3.275 0.000 0.000 0.000 3/23625 840.0 5.059 5.059 3.235 0.000 0.000 0.000 3/23625 850.0 4.998 4.998 3.197 0.000 0.000 0.000 3/23625 860.0 4.939 4.939 3.159 0.000 0.000 0.000 3/23625 870.0 4.881 4.881 3.122 0.000 0.000 0.000 3/23625 880.0 4.825 4.825 3.086 0.000 0.000 0.000 3/23625 890.0 4.770 4.770 3.051 0.000 0.000 0.000 3/23625 900.0 4.716 4.716 3.016 0.000 0.000 0.000 3/23625 910.0 4.664 4.664 2.983 0.000 0.000 0.000 3/23625 920.0 4.612 4.612 2.950 0.000 0.000 0.000 3/23625 930.0 4.562 4.562 2.918 0.000 0.000 0.000 3/23625 940.0 4.513 4.513 2.886 0.000 0.000 0.000 3/23625 950.0 4.465 4.465 2.856 0.000 0.000 0.000 3/23625 960.0 4.418 4.418 2.826 0.000 0.000 0.000 3/23625 970.0 4.371 4.371 2.796 0.000 0.000 0.000 3/23625 980.0 4.326 4.326 2.767 0.000 0.000 0.000 3/23625 990.0 4.282 4.282 2.739 0.000 0.000 0.000 3/23625 1000.0 4.239 4.239 2.711 0.000 0.000 0.000 3/23625 Thermal conductivity related properties were written into "kappa-m15157.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:28:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|