----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:50:34]------------------------- 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 4.310288767681852 0.000000000000000 0.000000000000000 b -2.155144383840926 3.732819570459206 0.000000000000000 c 0.000000000000000 0.000000000000000 7.170926360000000 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.25164153966535 30.974 2 P 0.33333333333333 0.66666666666667 0.74835846033465 30.974 *3 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 *4 Cd 0.33333333333333 0.66666666666667 0.36504084878091 112.411 5 Cd 0.66666666666667 0.33333333333333 0.63495915121909 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.310288767681852 0.000000000000000 0.000000000000000 b -2.155144383840926 3.732819570459206 0.000000000000000 c 0.000000000000000 0.000000000000000 7.170926360000000 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.25164153966535 30.974 > 1 2 P 0.33333333333333 0.66666666666667 0.74835846033465 30.974 > 2 *3 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 3 *4 Cd 0.33333333333333 0.66666666666667 0.36504084878091 112.411 > 4 5 Cd 0.66666666666667 0.33333333333333 0.63495915121909 112.411 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.930866303045557 0.000000000000000 0.000000000000000 b -6.465433151522778 11.198458711377619 0.000000000000000 c 0.000000000000000 0.000000000000000 14.341852720000000 Atomic positions (fractional): *1 P 0.22222222222222 0.11111111111111 0.12582076983267 30.974 > 1 2 P 0.55555555555556 0.11111111111111 0.12582076983267 30.974 > 1 3 P 0.88888888888889 0.11111111111111 0.12582076983267 30.974 > 1 4 P 0.22222222222222 0.44444444444444 0.12582076983267 30.974 > 1 5 P 0.55555555555556 0.44444444444444 0.12582076983267 30.974 > 1 6 P 0.88888888888889 0.44444444444444 0.12582076983267 30.974 > 1 7 P 0.22222222222222 0.77777777777778 0.12582076983267 30.974 > 1 8 P 0.55555555555556 0.77777777777778 0.12582076983267 30.974 > 1 9 P 0.88888888888889 0.77777777777778 0.12582076983267 30.974 > 1 10 P 0.22222222222222 0.11111111111111 0.62582076983267 30.974 > 1 11 P 0.55555555555556 0.11111111111111 0.62582076983267 30.974 > 1 12 P 0.88888888888889 0.11111111111111 0.62582076983267 30.974 > 1 13 P 0.22222222222222 0.44444444444444 0.62582076983267 30.974 > 1 14 P 0.55555555555556 0.44444444444444 0.62582076983267 30.974 > 1 15 P 0.88888888888889 0.44444444444444 0.62582076983267 30.974 > 1 16 P 0.22222222222222 0.77777777777778 0.62582076983267 30.974 > 1 17 P 0.55555555555556 0.77777777777778 0.62582076983267 30.974 > 1 18 P 0.88888888888889 0.77777777777778 0.62582076983267 30.974 > 1 19 P 0.11111111111111 0.22222222222222 0.37417923016733 30.974 > 2 20 P 0.44444444444444 0.22222222222222 0.37417923016733 30.974 > 2 21 P 0.77777777777778 0.22222222222222 0.37417923016733 30.974 > 2 22 P 0.11111111111111 0.55555555555556 0.37417923016733 30.974 > 2 23 P 0.44444444444444 0.55555555555556 0.37417923016733 30.974 > 2 24 P 0.77777777777778 0.55555555555556 0.37417923016733 30.974 > 2 25 P 0.11111111111111 0.88888888888889 0.37417923016733 30.974 > 2 26 P 0.44444444444444 0.88888888888889 0.37417923016733 30.974 > 2 27 P 0.77777777777778 0.88888888888889 0.37417923016733 30.974 > 2 28 P 0.11111111111111 0.22222222222222 0.87417923016733 30.974 > 2 29 P 0.44444444444444 0.22222222222222 0.87417923016733 30.974 > 2 30 P 0.77777777777778 0.22222222222222 0.87417923016733 30.974 > 2 31 P 0.11111111111111 0.55555555555556 0.87417923016733 30.974 > 2 32 P 0.44444444444444 0.55555555555556 0.87417923016733 30.974 > 2 33 P 0.77777777777778 0.55555555555556 0.87417923016733 30.974 > 2 34 P 0.11111111111111 0.88888888888889 0.87417923016733 30.974 > 2 35 P 0.44444444444444 0.88888888888889 0.87417923016733 30.974 > 2 36 P 0.77777777777778 0.88888888888889 0.87417923016733 30.974 > 2 *37 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 3 38 Sr 0.33333333333333 0.00000000000000 0.00000000000000 87.620 > 3 39 Sr 0.66666666666667 0.00000000000000 0.00000000000000 87.620 > 3 40 Sr 0.00000000000000 0.33333333333333 0.00000000000000 87.620 > 3 41 Sr 0.33333333333333 0.33333333333333 0.00000000000000 87.620 > 3 42 Sr 0.66666666666667 0.33333333333333 0.00000000000000 87.620 > 3 43 Sr 0.00000000000000 0.66666666666667 0.00000000000000 87.620 > 3 44 Sr 0.33333333333333 0.66666666666667 0.00000000000000 87.620 > 3 45 Sr 0.66666666666667 0.66666666666667 0.00000000000000 87.620 > 3 46 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 3 47 Sr 0.33333333333333 0.00000000000000 0.50000000000000 87.620 > 3 48 Sr 0.66666666666667 0.00000000000000 0.50000000000000 87.620 > 3 49 Sr 0.00000000000000 0.33333333333333 0.50000000000000 87.620 > 3 50 Sr 0.33333333333333 0.33333333333333 0.50000000000000 87.620 > 3 51 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 > 3 52 Sr 0.00000000000000 0.66666666666667 0.50000000000000 87.620 > 3 53 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 > 3 54 Sr 0.66666666666667 0.66666666666667 0.50000000000000 87.620 > 3 *55 Cd 0.11111111111111 0.22222222222222 0.18252042439046 112.411 > 4 56 Cd 0.44444444444444 0.22222222222222 0.18252042439046 112.411 > 4 57 Cd 0.77777777777778 0.22222222222222 0.18252042439046 112.411 > 4 58 Cd 0.11111111111111 0.55555555555556 0.18252042439046 112.411 > 4 59 Cd 0.44444444444444 0.55555555555556 0.18252042439046 112.411 > 4 60 Cd 0.77777777777778 0.55555555555556 0.18252042439046 112.411 > 4 61 Cd 0.11111111111111 0.88888888888889 0.18252042439046 112.411 > 4 62 Cd 0.44444444444444 0.88888888888889 0.18252042439046 112.411 > 4 63 Cd 0.77777777777778 0.88888888888889 0.18252042439046 112.411 > 4 64 Cd 0.11111111111111 0.22222222222222 0.68252042439046 112.411 > 4 65 Cd 0.44444444444444 0.22222222222222 0.68252042439046 112.411 > 4 66 Cd 0.77777777777778 0.22222222222222 0.68252042439046 112.411 > 4 67 Cd 0.11111111111111 0.55555555555556 0.68252042439046 112.411 > 4 68 Cd 0.44444444444444 0.55555555555556 0.68252042439046 112.411 > 4 69 Cd 0.77777777777778 0.55555555555556 0.68252042439046 112.411 > 4 70 Cd 0.11111111111111 0.88888888888889 0.68252042439046 112.411 > 4 71 Cd 0.44444444444444 0.88888888888889 0.68252042439046 112.411 > 4 72 Cd 0.77777777777778 0.88888888888889 0.68252042439046 112.411 > 4 73 Cd 0.22222222222222 0.11111111111111 0.31747957560954 112.411 > 5 74 Cd 0.55555555555556 0.11111111111111 0.31747957560954 112.411 > 5 75 Cd 0.88888888888889 0.11111111111111 0.31747957560954 112.411 > 5 76 Cd 0.22222222222222 0.44444444444444 0.31747957560954 112.411 > 5 77 Cd 0.55555555555556 0.44444444444444 0.31747957560954 112.411 > 5 78 Cd 0.88888888888889 0.44444444444444 0.31747957560954 112.411 > 5 79 Cd 0.22222222222222 0.77777777777778 0.31747957560954 112.411 > 5 80 Cd 0.55555555555556 0.77777777777778 0.31747957560954 112.411 > 5 81 Cd 0.88888888888889 0.77777777777778 0.31747957560954 112.411 > 5 82 Cd 0.22222222222222 0.11111111111111 0.81747957560954 112.411 > 5 83 Cd 0.55555555555556 0.11111111111111 0.81747957560954 112.411 > 5 84 Cd 0.88888888888889 0.11111111111111 0.81747957560954 112.411 > 5 85 Cd 0.22222222222222 0.44444444444444 0.81747957560954 112.411 > 5 86 Cd 0.55555555555556 0.44444444444444 0.81747957560954 112.411 > 5 87 Cd 0.88888888888889 0.44444444444444 0.81747957560954 112.411 > 5 88 Cd 0.22222222222222 0.77777777777778 0.81747957560954 112.411 > 5 89 Cd 0.55555555555556 0.77777777777778 0.81747957560954 112.411 > 5 90 Cd 0.88888888888889 0.77777777777778 0.81747957560954 112.411 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 20.4830850 -0.0000000 0.0000000 -0.0000000 20.4830850 0.0000000 0.0000000 0.0000000 13.7045570 -------------------------- Born effective charges -------------------------- 1 P -3.7426810 0.0000000 0.0000000 0.0000000 -3.7426810 0.0000000 0.0000000 0.0000000 -3.4114814 2 P -3.7426810 0.0000000 0.0000000 0.0000000 -3.7426810 0.0000000 0.0000000 0.0000000 -3.4114814 3 Sr 2.5073577 -0.0000000 0.0000000 -0.0000000 2.5073577 0.0000000 0.0000000 0.0000000 3.3202056 4 Cd 2.4890022 -0.0000000 0.0000000 0.0000000 2.4890022 0.0000000 0.0000000 0.0000000 1.7513786 5 Cd 2.4890022 -0.0000000 0.0000000 0.0000000 2.4890022 0.0000000 0.0000000 0.0000000 1.7513786 ---------------------------------------------------------------------------- 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): 0.027 Solver_block: 80 / 80 - Time: 0.188 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.231 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:50:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:50:38]------------------------- 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 4.310288767681852 0.000000000000000 0.000000000000000 b -2.155144383840926 3.732819570459206 0.000000000000000 c 0.000000000000000 0.000000000000000 7.170926360000000 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.25164153966535 30.974 2 P 0.33333333333333 0.66666666666667 0.74835846033465 30.974 3 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 4 Cd 0.33333333333333 0.66666666666667 0.36504084878091 112.411 5 Cd 0.66666666666667 0.33333333333333 0.63495915121909 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.930866303045557 0.000000000000000 0.000000000000000 b -6.465433151522778 11.198458711377619 0.000000000000000 c 0.000000000000000 0.000000000000000 14.341852720000000 Atomic positions (fractional): 1 P 0.22222222222222 0.11111111111111 0.12582076983267 30.974 > 1 2 P 0.55555555555556 0.11111111111111 0.12582076983267 30.974 > 1 3 P 0.88888888888889 0.11111111111111 0.12582076983267 30.974 > 1 4 P 0.22222222222222 0.44444444444444 0.12582076983267 30.974 > 1 5 P 0.55555555555556 0.44444444444444 0.12582076983267 30.974 > 1 6 P 0.88888888888889 0.44444444444444 0.12582076983267 30.974 > 1 7 P 0.22222222222222 0.77777777777778 0.12582076983267 30.974 > 1 8 P 0.55555555555556 0.77777777777778 0.12582076983267 30.974 > 1 9 P 0.88888888888889 0.77777777777778 0.12582076983267 30.974 > 1 10 P 0.22222222222222 0.11111111111111 0.62582076983267 30.974 > 1 11 P 0.55555555555556 0.11111111111111 0.62582076983267 30.974 > 1 12 P 0.88888888888889 0.11111111111111 0.62582076983267 30.974 > 1 13 P 0.22222222222222 0.44444444444444 0.62582076983267 30.974 > 1 14 P 0.55555555555556 0.44444444444444 0.62582076983267 30.974 > 1 15 P 0.88888888888889 0.44444444444444 0.62582076983267 30.974 > 1 16 P 0.22222222222222 0.77777777777778 0.62582076983267 30.974 > 1 17 P 0.55555555555556 0.77777777777778 0.62582076983267 30.974 > 1 18 P 0.88888888888889 0.77777777777778 0.62582076983267 30.974 > 1 19 P 0.11111111111111 0.22222222222222 0.37417923016733 30.974 > 19 20 P 0.44444444444444 0.22222222222222 0.37417923016733 30.974 > 19 21 P 0.77777777777778 0.22222222222222 0.37417923016733 30.974 > 19 22 P 0.11111111111111 0.55555555555556 0.37417923016733 30.974 > 19 23 P 0.44444444444444 0.55555555555556 0.37417923016733 30.974 > 19 24 P 0.77777777777778 0.55555555555556 0.37417923016733 30.974 > 19 25 P 0.11111111111111 0.88888888888889 0.37417923016733 30.974 > 19 26 P 0.44444444444444 0.88888888888889 0.37417923016733 30.974 > 19 27 P 0.77777777777778 0.88888888888889 0.37417923016733 30.974 > 19 28 P 0.11111111111111 0.22222222222222 0.87417923016733 30.974 > 19 29 P 0.44444444444444 0.22222222222222 0.87417923016733 30.974 > 19 30 P 0.77777777777778 0.22222222222222 0.87417923016733 30.974 > 19 31 P 0.11111111111111 0.55555555555556 0.87417923016733 30.974 > 19 32 P 0.44444444444444 0.55555555555556 0.87417923016733 30.974 > 19 33 P 0.77777777777778 0.55555555555556 0.87417923016733 30.974 > 19 34 P 0.11111111111111 0.88888888888889 0.87417923016733 30.974 > 19 35 P 0.44444444444444 0.88888888888889 0.87417923016733 30.974 > 19 36 P 0.77777777777778 0.88888888888889 0.87417923016733 30.974 > 19 37 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 37 38 Sr 0.33333333333333 0.00000000000000 0.00000000000000 87.620 > 37 39 Sr 0.66666666666667 0.00000000000000 0.00000000000000 87.620 > 37 40 Sr 0.00000000000000 0.33333333333333 0.00000000000000 87.620 > 37 41 Sr 0.33333333333333 0.33333333333333 0.00000000000000 87.620 > 37 42 Sr 0.66666666666667 0.33333333333333 0.00000000000000 87.620 > 37 43 Sr 0.00000000000000 0.66666666666667 0.00000000000000 87.620 > 37 44 Sr 0.33333333333333 0.66666666666667 0.00000000000000 87.620 > 37 45 Sr 0.66666666666667 0.66666666666667 0.00000000000000 87.620 > 37 46 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 37 47 Sr 0.33333333333333 0.00000000000000 0.50000000000000 87.620 > 37 48 Sr 0.66666666666667 0.00000000000000 0.50000000000000 87.620 > 37 49 Sr 0.00000000000000 0.33333333333333 0.50000000000000 87.620 > 37 50 Sr 0.33333333333333 0.33333333333333 0.50000000000000 87.620 > 37 51 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 > 37 52 Sr 0.00000000000000 0.66666666666667 0.50000000000000 87.620 > 37 53 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 > 37 54 Sr 0.66666666666667 0.66666666666667 0.50000000000000 87.620 > 37 55 Cd 0.11111111111111 0.22222222222222 0.18252042439046 112.411 > 55 56 Cd 0.44444444444444 0.22222222222222 0.18252042439046 112.411 > 55 57 Cd 0.77777777777778 0.22222222222222 0.18252042439046 112.411 > 55 58 Cd 0.11111111111111 0.55555555555556 0.18252042439046 112.411 > 55 59 Cd 0.44444444444444 0.55555555555556 0.18252042439046 112.411 > 55 60 Cd 0.77777777777778 0.55555555555556 0.18252042439046 112.411 > 55 61 Cd 0.11111111111111 0.88888888888889 0.18252042439046 112.411 > 55 62 Cd 0.44444444444444 0.88888888888889 0.18252042439046 112.411 > 55 63 Cd 0.77777777777778 0.88888888888889 0.18252042439046 112.411 > 55 64 Cd 0.11111111111111 0.22222222222222 0.68252042439046 112.411 > 55 65 Cd 0.44444444444444 0.22222222222222 0.68252042439046 112.411 > 55 66 Cd 0.77777777777778 0.22222222222222 0.68252042439046 112.411 > 55 67 Cd 0.11111111111111 0.55555555555556 0.68252042439046 112.411 > 55 68 Cd 0.44444444444444 0.55555555555556 0.68252042439046 112.411 > 55 69 Cd 0.77777777777778 0.55555555555556 0.68252042439046 112.411 > 55 70 Cd 0.11111111111111 0.88888888888889 0.68252042439046 112.411 > 55 71 Cd 0.44444444444444 0.88888888888889 0.68252042439046 112.411 > 55 72 Cd 0.77777777777778 0.88888888888889 0.68252042439046 112.411 > 55 73 Cd 0.22222222222222 0.11111111111111 0.31747957560954 112.411 > 73 74 Cd 0.55555555555556 0.11111111111111 0.31747957560954 112.411 > 73 75 Cd 0.88888888888889 0.11111111111111 0.31747957560954 112.411 > 73 76 Cd 0.22222222222222 0.44444444444444 0.31747957560954 112.411 > 73 77 Cd 0.55555555555556 0.44444444444444 0.31747957560954 112.411 > 73 78 Cd 0.88888888888889 0.44444444444444 0.31747957560954 112.411 > 73 79 Cd 0.22222222222222 0.77777777777778 0.31747957560954 112.411 > 73 80 Cd 0.55555555555556 0.77777777777778 0.31747957560954 112.411 > 73 81 Cd 0.88888888888889 0.77777777777778 0.31747957560954 112.411 > 73 82 Cd 0.22222222222222 0.11111111111111 0.81747957560954 112.411 > 73 83 Cd 0.55555555555556 0.11111111111111 0.81747957560954 112.411 > 73 84 Cd 0.88888888888889 0.11111111111111 0.81747957560954 112.411 > 73 85 Cd 0.22222222222222 0.44444444444444 0.81747957560954 112.411 > 73 86 Cd 0.55555555555556 0.44444444444444 0.81747957560954 112.411 > 73 87 Cd 0.88888888888889 0.44444444444444 0.81747957560954 112.411 > 73 88 Cd 0.22222222222222 0.77777777777778 0.81747957560954 112.411 > 73 89 Cd 0.55555555555556 0.77777777777778 0.81747957560954 112.411 > 73 90 Cd 0.88888888888889 0.77777777777778 0.81747957560954 112.411 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 20.4830850 -0.0000000 0.0000000 -0.0000000 20.4830850 0.0000000 0.0000000 0.0000000 13.7045570 -------------------------- Born effective charges -------------------------- 1 P -3.7426810 0.0000000 0.0000000 0.0000000 -3.7426810 0.0000000 0.0000000 0.0000000 -3.4114814 2 P -3.7426810 0.0000000 0.0000000 0.0000000 -3.7426810 0.0000000 0.0000000 0.0000000 -3.4114814 3 Sr 2.5073577 -0.0000000 0.0000000 -0.0000000 2.5073577 0.0000000 0.0000000 0.0000000 3.3202056 4 Cd 2.4890022 -0.0000000 0.0000000 0.0000000 2.4890022 0.0000000 0.0000000 0.0000000 1.7513786 5 Cd 2.4890022 -0.0000000 0.0000000 0.0000000 2.4890022 0.0000000 0.0000000 0.0000000 1.7513786 ---------------------------------------------------------------------------- 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 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:50:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:50:43]------------------------- 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 4.310288767681852 0.000000000000000 0.000000000000000 b -2.155144383840926 3.732819570459206 0.000000000000000 c 0.000000000000000 0.000000000000000 7.170926360000000 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.25164153966535 30.974 2 P 0.33333333333333 0.66666666666667 0.74835846033465 30.974 3 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 4 Cd 0.33333333333333 0.66666666666667 0.36504084878091 112.411 5 Cd 0.66666666666667 0.33333333333333 0.63495915121909 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.930866303045557 0.000000000000000 0.000000000000000 b -6.465433151522778 11.198458711377619 0.000000000000000 c 0.000000000000000 0.000000000000000 14.341852720000000 Atomic positions (fractional): 1 P 0.22222222222222 0.11111111111111 0.12582076983267 30.974 > 1 2 P 0.55555555555556 0.11111111111111 0.12582076983267 30.974 > 1 3 P 0.88888888888889 0.11111111111111 0.12582076983267 30.974 > 1 4 P 0.22222222222222 0.44444444444444 0.12582076983267 30.974 > 1 5 P 0.55555555555556 0.44444444444444 0.12582076983267 30.974 > 1 6 P 0.88888888888889 0.44444444444444 0.12582076983267 30.974 > 1 7 P 0.22222222222222 0.77777777777778 0.12582076983267 30.974 > 1 8 P 0.55555555555556 0.77777777777778 0.12582076983267 30.974 > 1 9 P 0.88888888888889 0.77777777777778 0.12582076983267 30.974 > 1 10 P 0.22222222222222 0.11111111111111 0.62582076983267 30.974 > 1 11 P 0.55555555555556 0.11111111111111 0.62582076983267 30.974 > 1 12 P 0.88888888888889 0.11111111111111 0.62582076983267 30.974 > 1 13 P 0.22222222222222 0.44444444444444 0.62582076983267 30.974 > 1 14 P 0.55555555555556 0.44444444444444 0.62582076983267 30.974 > 1 15 P 0.88888888888889 0.44444444444444 0.62582076983267 30.974 > 1 16 P 0.22222222222222 0.77777777777778 0.62582076983267 30.974 > 1 17 P 0.55555555555556 0.77777777777778 0.62582076983267 30.974 > 1 18 P 0.88888888888889 0.77777777777778 0.62582076983267 30.974 > 1 19 P 0.11111111111111 0.22222222222222 0.37417923016733 30.974 > 19 20 P 0.44444444444444 0.22222222222222 0.37417923016733 30.974 > 19 21 P 0.77777777777778 0.22222222222222 0.37417923016733 30.974 > 19 22 P 0.11111111111111 0.55555555555556 0.37417923016733 30.974 > 19 23 P 0.44444444444444 0.55555555555556 0.37417923016733 30.974 > 19 24 P 0.77777777777778 0.55555555555556 0.37417923016733 30.974 > 19 25 P 0.11111111111111 0.88888888888889 0.37417923016733 30.974 > 19 26 P 0.44444444444444 0.88888888888889 0.37417923016733 30.974 > 19 27 P 0.77777777777778 0.88888888888889 0.37417923016733 30.974 > 19 28 P 0.11111111111111 0.22222222222222 0.87417923016733 30.974 > 19 29 P 0.44444444444444 0.22222222222222 0.87417923016733 30.974 > 19 30 P 0.77777777777778 0.22222222222222 0.87417923016733 30.974 > 19 31 P 0.11111111111111 0.55555555555556 0.87417923016733 30.974 > 19 32 P 0.44444444444444 0.55555555555556 0.87417923016733 30.974 > 19 33 P 0.77777777777778 0.55555555555556 0.87417923016733 30.974 > 19 34 P 0.11111111111111 0.88888888888889 0.87417923016733 30.974 > 19 35 P 0.44444444444444 0.88888888888889 0.87417923016733 30.974 > 19 36 P 0.77777777777778 0.88888888888889 0.87417923016733 30.974 > 19 37 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 37 38 Sr 0.33333333333333 0.00000000000000 0.00000000000000 87.620 > 37 39 Sr 0.66666666666667 0.00000000000000 0.00000000000000 87.620 > 37 40 Sr 0.00000000000000 0.33333333333333 0.00000000000000 87.620 > 37 41 Sr 0.33333333333333 0.33333333333333 0.00000000000000 87.620 > 37 42 Sr 0.66666666666667 0.33333333333333 0.00000000000000 87.620 > 37 43 Sr 0.00000000000000 0.66666666666667 0.00000000000000 87.620 > 37 44 Sr 0.33333333333333 0.66666666666667 0.00000000000000 87.620 > 37 45 Sr 0.66666666666667 0.66666666666667 0.00000000000000 87.620 > 37 46 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 37 47 Sr 0.33333333333333 0.00000000000000 0.50000000000000 87.620 > 37 48 Sr 0.66666666666667 0.00000000000000 0.50000000000000 87.620 > 37 49 Sr 0.00000000000000 0.33333333333333 0.50000000000000 87.620 > 37 50 Sr 0.33333333333333 0.33333333333333 0.50000000000000 87.620 > 37 51 Sr 0.66666666666667 0.33333333333333 0.50000000000000 87.620 > 37 52 Sr 0.00000000000000 0.66666666666667 0.50000000000000 87.620 > 37 53 Sr 0.33333333333333 0.66666666666667 0.50000000000000 87.620 > 37 54 Sr 0.66666666666667 0.66666666666667 0.50000000000000 87.620 > 37 55 Cd 0.11111111111111 0.22222222222222 0.18252042439046 112.411 > 55 56 Cd 0.44444444444444 0.22222222222222 0.18252042439046 112.411 > 55 57 Cd 0.77777777777778 0.22222222222222 0.18252042439046 112.411 > 55 58 Cd 0.11111111111111 0.55555555555556 0.18252042439046 112.411 > 55 59 Cd 0.44444444444444 0.55555555555556 0.18252042439046 112.411 > 55 60 Cd 0.77777777777778 0.55555555555556 0.18252042439046 112.411 > 55 61 Cd 0.11111111111111 0.88888888888889 0.18252042439046 112.411 > 55 62 Cd 0.44444444444444 0.88888888888889 0.18252042439046 112.411 > 55 63 Cd 0.77777777777778 0.88888888888889 0.18252042439046 112.411 > 55 64 Cd 0.11111111111111 0.22222222222222 0.68252042439046 112.411 > 55 65 Cd 0.44444444444444 0.22222222222222 0.68252042439046 112.411 > 55 66 Cd 0.77777777777778 0.22222222222222 0.68252042439046 112.411 > 55 67 Cd 0.11111111111111 0.55555555555556 0.68252042439046 112.411 > 55 68 Cd 0.44444444444444 0.55555555555556 0.68252042439046 112.411 > 55 69 Cd 0.77777777777778 0.55555555555556 0.68252042439046 112.411 > 55 70 Cd 0.11111111111111 0.88888888888889 0.68252042439046 112.411 > 55 71 Cd 0.44444444444444 0.88888888888889 0.68252042439046 112.411 > 55 72 Cd 0.77777777777778 0.88888888888889 0.68252042439046 112.411 > 55 73 Cd 0.22222222222222 0.11111111111111 0.31747957560954 112.411 > 73 74 Cd 0.55555555555556 0.11111111111111 0.31747957560954 112.411 > 73 75 Cd 0.88888888888889 0.11111111111111 0.31747957560954 112.411 > 73 76 Cd 0.22222222222222 0.44444444444444 0.31747957560954 112.411 > 73 77 Cd 0.55555555555556 0.44444444444444 0.31747957560954 112.411 > 73 78 Cd 0.88888888888889 0.44444444444444 0.31747957560954 112.411 > 73 79 Cd 0.22222222222222 0.77777777777778 0.31747957560954 112.411 > 73 80 Cd 0.55555555555556 0.77777777777778 0.31747957560954 112.411 > 73 81 Cd 0.88888888888889 0.77777777777778 0.31747957560954 112.411 > 73 82 Cd 0.22222222222222 0.11111111111111 0.81747957560954 112.411 > 73 83 Cd 0.55555555555556 0.11111111111111 0.81747957560954 112.411 > 73 84 Cd 0.88888888888889 0.11111111111111 0.81747957560954 112.411 > 73 85 Cd 0.22222222222222 0.44444444444444 0.81747957560954 112.411 > 73 86 Cd 0.55555555555556 0.44444444444444 0.81747957560954 112.411 > 73 87 Cd 0.88888888888889 0.44444444444444 0.81747957560954 112.411 > 73 88 Cd 0.22222222222222 0.77777777777778 0.81747957560954 112.411 > 73 89 Cd 0.55555555555556 0.77777777777778 0.81747957560954 112.411 > 73 90 Cd 0.88888888888889 0.77777777777778 0.81747957560954 112.411 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 20.4830850 -0.0000000 0.0000000 -0.0000000 20.4830850 0.0000000 0.0000000 0.0000000 13.7045570 -------------------------- Born effective charges -------------------------- 1 P -3.7426810 0.0000000 0.0000000 0.0000000 -3.7426810 0.0000000 0.0000000 0.0000000 -3.4114814 2 P -3.7426810 0.0000000 0.0000000 0.0000000 -3.7426810 0.0000000 0.0000000 0.0000000 -3.4114814 3 Sr 2.5073577 -0.0000000 0.0000000 -0.0000000 2.5073577 0.0000000 0.0000000 0.0000000 3.3202056 4 Cd 2.4890022 -0.0000000 0.0000000 0.0000000 2.4890022 0.0000000 0.0000000 0.0000000 1.7513786 5 Cd 2.4890022 -0.0000000 0.0000000 0.0000000 2.4890022 0.0000000 0.0000000 0.0000000 1.7513786 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.85, Number of G-points: 313, Lambda: 0.38 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.208 ( 0.000 0.000 0.000) 0.000 2.208 ( 0.000 0.000 0.000) 0.000 3.119 ( 0.000 0.000 0.000) 0.000 3.119 ( 0.000 0.000 0.000) 0.000 3.132 ( 0.000 0.000 0.000) 0.000 4.485 ( 0.000 0.000 0.000) 0.000 5.445 ( 0.000 0.000 0.000) 0.000 7.058 ( 0.000 0.000 0.000) 0.000 7.058 ( 0.000 0.000 0.000) 0.000 7.429 ( 0.000 0.000 0.000) 0.000 7.429 ( 0.000 0.000 0.000) 0.000 7.757 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 19.854 11.463 -3.106) 23.135 0.518 ( 21.606 12.474 -2.091) 25.036 0.944 ( 38.901 22.459 2.293) 44.977 2.230 ( 1.899 1.096 1.317) 2.557 2.279 ( 5.358 3.093 -0.414) 6.201 3.040 ( -3.810 -2.200 0.237) 4.406 3.117 ( -0.184 -0.106 -0.417) 0.468 3.221 ( 3.587 2.071 0.602) 4.185 4.435 ( -4.101 -2.367 0.419) 4.753 5.486 ( 3.539 2.043 -0.188) 4.091 7.096 ( 3.132 1.808 -0.088) 3.617 7.459 ( 2.402 1.387 0.065) 2.774 7.526 ( 7.751 4.475 -0.882) 8.993 7.727 ( -2.362 -1.363 0.196) 2.734 8.403 ( 2.589 1.495 0.178) 2.995 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 17.952 10.364 -3.188) 20.973 1.022 ( 20.516 11.845 -2.389) 23.810 1.827 ( 34.551 19.948 1.168) 39.914 2.298 ( 3.702 2.137 2.230) 4.821 2.421 ( 5.753 3.322 -0.389) 6.655 2.951 ( -3.626 -2.093 0.095) 4.188 3.111 ( -0.335 -0.193 -0.844) 0.928 3.301 ( 3.263 1.884 1.344) 4.000 4.303 ( -6.567 -3.791 1.089) 7.660 5.616 ( 7.325 4.229 -0.534) 8.475 7.201 ( 5.511 3.182 -0.319) 6.372 7.538 ( 4.096 2.365 0.368) 4.744 7.648 ( -3.928 -2.268 -1.517) 4.783 7.774 ( 12.187 7.036 0.503) 14.082 8.490 ( 4.609 2.661 0.299) 5.331 ======================= Grid point 3 (4/126) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 14.613 8.437 -3.404) 17.213 1.482 ( 17.804 10.279 -2.757) 20.743 2.401 ( 4.729 2.731 2.959) 6.211 2.484 ( 10.342 5.971 3.842) 12.544 2.566 ( 13.766 7.948 -5.224) 16.732 2.882 ( -1.032 -0.596 -0.237) 1.215 3.104 ( -0.175 -0.101 -1.407) 1.422 3.403 ( 6.557 3.786 2.136) 7.867 4.142 ( -6.595 -3.808 2.710) 8.083 5.829 ( 10.318 5.957 -0.851) 11.945 7.348 ( 6.583 3.800 -0.734) 7.636 7.539 ( -5.112 -2.951 -0.450) 5.920 7.646 ( 4.753 2.744 0.937) 5.567 8.078 ( 12.695 7.330 -0.581) 14.671 8.615 ( 5.718 3.302 0.369) 6.613 ======================= Grid point 4 (5/126) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 10.236 5.910 -3.596) 12.354 1.846 ( 12.204 7.046 -2.845) 14.376 2.509 ( 4.097 2.365 3.766) 6.047 2.548 ( 0.946 0.546 4.008) 4.155 2.716 ( -0.961 -0.555 -4.612) 4.744 2.980 ( 4.933 2.848 -3.247) 6.556 3.108 ( 0.626 0.362 -2.062) 2.185 3.640 ( 9.946 5.742 -0.173) 11.486 4.032 ( -0.110 -0.064 6.822) 6.823 6.092 ( 11.477 6.626 -1.012) 13.291 7.406 ( -6.122 -3.535 0.028) 7.070 7.503 ( 6.205 3.582 -1.184) 7.262 7.755 ( 4.298 2.481 1.505) 5.186 8.354 ( 10.092 5.827 -0.854) 11.684 8.753 ( 5.678 3.278 0.395) 6.568 ======================= Grid point 5 (6/126) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 5.758 3.324 -3.094) 7.333 2.047 ( 4.955 2.861 -1.814) 6.003 2.545 ( -1.418 -0.819 3.382) 3.757 2.584 ( 2.131 1.230 3.663) 4.413 2.715 ( 1.242 0.717 -3.820) 4.081 3.060 ( 3.640 2.101 -4.347) 6.047 3.134 ( 1.433 0.828 -2.058) 2.641 3.659 ( -5.733 -3.310 1.156) 6.720 4.230 ( 12.239 7.066 5.156) 15.044 6.358 ( 10.449 6.033 -1.014) 12.109 7.251 ( -6.711 -3.874 0.414) 7.760 7.633 ( 4.511 2.605 -1.290) 5.367 7.842 ( 2.874 1.659 1.586) 3.678 8.549 ( 6.196 3.578 -0.771) 7.196 8.874 ( 4.202 2.426 0.312) 4.862 ======================= Grid point 6 (7/126) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( 1.813 1.047 -1.273) 2.450 2.113 ( 1.209 0.698 -0.462) 1.471 2.507 ( -1.121 -0.647 0.850) 1.549 2.614 ( 0.530 0.306 1.556) 1.672 2.733 ( 0.108 0.062 -1.143) 1.150 3.164 ( 0.793 0.458 -0.852) 1.251 3.190 ( 6.065 3.502 -3.752) 7.945 3.494 ( -6.539 -3.776 2.823) 8.062 4.450 ( 5.036 2.908 1.533) 6.014 6.560 ( 5.490 3.170 -0.576) 6.365 7.109 ( -4.191 -2.420 0.375) 4.854 7.709 ( 1.686 0.973 -0.612) 2.041 7.888 ( 0.971 0.561 0.731) 1.339 8.647 ( 2.075 1.198 -0.309) 2.416 8.944 ( 1.532 0.884 0.116) 1.773 ======================= Grid point 14 (8/126) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 10.946 18.959 0.000) 21.892 0.910 ( 12.311 21.324 0.000) 24.622 1.592 ( 20.472 35.458 0.000) 40.944 2.300 ( 2.650 4.590 0.000) 5.300 2.361 ( 2.971 5.145 0.000) 5.941 2.974 ( -2.127 -3.685 0.000) 4.255 3.113 ( -0.179 -0.310 0.000) 0.358 3.280 ( 1.889 3.272 0.000) 3.778 4.343 ( -3.597 -6.230 0.000) 7.194 5.572 ( 3.616 6.263 0.000) 7.232 7.175 ( 3.204 5.550 0.000) 6.409 7.509 ( 2.176 3.769 0.000) 4.352 7.675 ( -2.057 -3.563 0.000) 4.114 7.698 ( 6.498 11.254 0.000) 12.995 8.459 ( 2.216 3.838 0.000) 4.432 ======================= Grid point 15 (9/126) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 12.537 15.177 -1.576) 19.749 1.343 ( 13.336 17.348 -1.626) 21.942 2.274 ( 19.145 18.987 0.290) 26.965 2.411 ( 3.133 9.132 2.593) 9.997 2.478 ( 5.753 3.074 -1.644) 6.727 2.901 ( -2.146 -2.334 -0.024) 3.170 3.106 ( -0.167 -0.142 -0.718) 0.751 3.358 ( 3.363 3.943 1.057) 5.289 4.195 ( -5.191 -6.411 1.052) 8.316 5.742 ( 7.103 7.830 -0.407) 10.580 7.312 ( 4.465 7.240 -0.306) 8.512 7.570 ( -2.046 -3.200 -0.061) 3.798 7.623 ( 2.139 3.941 0.094) 4.485 7.962 ( 9.803 10.454 -0.230) 14.333 8.557 ( 4.266 3.726 0.202) 5.668 ======================= Grid point 16 (10/126) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 9.319 12.245 -2.432) 15.579 1.723 ( 11.695 12.001 -2.265) 16.910 2.487 ( 2.560 4.634 1.843) 5.606 2.539 ( 2.735 3.037 3.437) 5.339 2.698 ( 3.128 0.930 -3.773) 4.989 2.918 ( 4.735 3.938 -1.280) 6.291 3.109 ( 0.256 0.716 -1.639) 1.807 3.536 ( 9.686 9.546 1.179) 13.650 4.046 ( -3.873 -5.201 3.656) 7.444 5.976 ( 9.572 8.039 -0.724) 12.521 7.454 ( -3.839 -4.011 -0.478) 5.573 7.474 ( 3.618 6.884 -0.313) 7.783 7.737 ( 3.207 5.978 0.921) 6.846 8.237 ( 9.984 7.537 -0.652) 12.527 8.682 ( 5.549 3.093 0.332) 6.362 ======================= Grid point 17 (11/126) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( 4.921 8.896 -2.722) 10.524 1.984 ( 6.783 5.842 -1.917) 9.155 2.550 ( 0.562 1.219 3.485) 3.735 2.615 ( 0.091 6.366 3.898) 7.465 2.691 ( 1.057 -1.394 -4.530) 4.856 3.001 ( 2.699 -0.832 -3.040) 4.150 3.135 ( 1.020 2.253 -2.315) 3.388 3.725 ( -2.242 1.735 -1.347) 3.138 4.069 ( 11.144 3.725 6.880) 13.616 6.234 ( 10.349 6.940 -0.885) 12.492 7.309 ( -5.492 -5.836 0.251) 8.018 7.621 ( 3.033 7.629 -1.070) 8.279 7.845 ( 1.731 6.059 1.370) 6.449 8.457 ( 7.852 3.901 -0.811) 8.805 8.809 ( 5.403 2.153 0.354) 5.827 ======================= Grid point 18 (12/126) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 1.225 5.611 -1.852) 6.035 2.099 ( 2.205 2.475 -0.834) 3.418 2.526 ( -1.869 -0.993 1.564) 2.631 2.665 ( -1.888 6.191 2.657) 6.997 2.726 ( 1.267 0.595 -2.183) 2.593 3.060 ( 5.973 -1.538 -3.231) 6.963 3.185 ( 1.378 2.981 -2.052) 3.872 3.605 ( -7.886 -1.284 1.834) 8.198 4.333 ( 10.617 2.394 2.968) 11.281 6.470 ( 8.596 4.720 -0.804) 9.840 7.149 ( -5.009 -5.876 0.471) 7.735 7.728 ( 0.601 6.457 -0.913) 6.549 7.917 ( -0.384 5.410 1.120) 5.538 8.593 ( 4.751 0.581 -0.552) 4.818 8.907 ( 3.495 0.798 0.216) 3.591 ======================= Grid point 19 (13/126) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( -1.899 3.289 0.000) 3.798 2.131 ( -0.613 1.061 0.000) 1.226 2.500 ( 0.050 -0.086 0.000) 0.099 2.679 ( -3.266 5.657 0.000) 6.532 2.734 ( -0.064 0.110 -0.000) 0.127 3.124 ( 2.166 -3.751 0.000) 4.331 3.230 ( 0.279 -0.484 -0.000) 0.559 3.501 ( -2.661 4.610 -0.000) 5.323 4.444 ( 1.988 -3.443 0.000) 3.976 6.588 ( 0.269 -0.466 0.000) 0.538 7.057 ( 1.382 -2.394 -0.000) 2.764 7.768 ( -2.675 4.633 -0.000) 5.350 7.941 ( -2.519 4.363 -0.000) 5.039 8.638 ( 1.166 -2.020 0.000) 2.332 8.943 ( 0.530 -0.919 -0.000) 1.061 ======================= Grid point 29 (14/126) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 8.771 15.191 0.000) 17.542 1.684 ( 8.629 14.946 0.000) 17.258 2.499 ( 1.179 2.042 0.000) 2.358 2.517 ( 4.881 8.454 0.000) 9.762 2.665 ( 2.926 5.067 0.000) 5.851 2.900 ( 2.112 3.658 0.000) 4.224 3.109 ( 0.321 0.557 0.000) 0.643 3.499 ( 6.311 10.931 0.000) 12.622 4.054 ( -3.984 -6.900 0.000) 7.968 5.930 ( 5.868 10.163 0.000) 11.735 7.470 ( -3.401 -5.891 0.000) 6.803 7.481 ( 5.048 8.744 0.000) 10.096 7.742 ( 3.874 6.711 0.000) 7.749 8.181 ( 5.998 10.388 0.000) 11.995 8.643 ( 2.655 4.598 0.000) 5.309 ======================= Grid point 30 (15/126) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 5.701 11.724 -0.980) 13.074 1.939 ( 6.214 8.498 -0.822) 10.560 2.555 ( 1.802 3.537 1.864) 4.385 2.656 ( -0.510 -3.359 -2.546) 4.246 2.674 ( 2.635 8.248 1.742) 8.832 2.962 ( 0.963 -0.160 -1.019) 1.411 3.135 ( 1.265 1.811 -1.175) 2.502 3.770 ( 4.919 11.389 -2.430) 12.642 3.943 ( 1.933 -4.081 4.745) 6.550 6.150 ( 7.663 8.735 -0.360) 11.626 7.332 ( -4.593 -6.948 0.082) 8.330 7.658 ( 3.777 9.665 -0.394) 10.384 7.880 ( 2.929 7.556 0.551) 8.123 8.374 ( 6.081 5.565 -0.422) 8.254 8.744 ( 4.145 3.074 0.192) 5.164 ======================= Grid point 31 (16/126) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.961 ( 1.324 8.050 -1.119) 8.234 2.088 ( 3.190 4.690 -0.694) 5.714 2.552 ( -2.501 -1.686 1.818) 3.522 2.692 ( 3.696 2.127 -1.902) 4.670 2.781 ( -0.813 9.023 1.681) 9.214 2.959 ( 2.171 -2.906 -2.087) 4.184 3.185 ( 1.593 2.085 -1.579) 3.062 3.736 ( -6.976 0.506 -0.416) 7.007 4.147 ( 12.127 2.722 3.493) 12.910 6.373 ( 8.145 6.498 -0.566) 10.435 7.168 ( -5.020 -7.725 0.309) 9.218 7.804 ( 1.059 9.772 -0.663) 9.851 7.991 ( 0.473 7.670 0.885) 7.735 8.506 ( 5.021 0.744 -0.559) 5.107 8.845 ( 4.186 1.388 0.222) 4.416 ======================= Grid point 32 (17/126) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( -1.560 5.760 -0.417) 5.982 2.158 ( 0.134 3.295 -0.274) 3.309 2.498 ( -0.799 -1.803 0.350) 2.003 2.741 ( -0.059 1.324 -0.139) 1.333 2.823 ( -3.903 7.940 0.662) 8.872 3.015 ( 5.557 -2.571 -1.605) 6.330 3.214 ( 0.505 -0.429 -0.567) 0.872 3.635 ( -6.087 4.462 0.491) 7.563 4.321 ( 7.133 -3.510 1.137) 8.031 6.552 ( 4.890 3.286 -0.392) 5.904 7.017 ( -2.184 -6.679 0.293) 7.033 7.888 ( -2.549 8.704 -0.365) 9.076 8.050 ( -2.388 7.035 0.472) 7.444 8.570 ( 3.362 -2.794 -0.250) 4.379 8.910 ( 2.215 -0.433 0.087) 2.259 ======================= Grid point 43 (18/126) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.996 ( 4.027 6.975 0.000) 8.054 2.084 ( 3.516 6.090 0.000) 7.032 2.571 ( -2.310 -4.000 0.000) 4.619 2.659 ( 3.305 5.725 0.000) 6.611 2.840 ( 4.098 7.099 0.000) 8.197 2.929 ( -1.421 -2.461 0.000) 2.841 3.179 ( 1.223 2.118 0.000) 2.446 3.829 ( -1.771 -3.068 0.000) 3.543 4.020 ( 4.956 8.584 0.000) 9.912 6.331 ( 5.046 8.739 0.000) 10.091 7.172 ( -4.837 -8.378 0.000) 9.674 7.854 ( 5.166 8.948 0.000) 10.333 8.030 ( 3.809 6.598 0.000) 7.618 8.459 ( 1.516 2.626 0.000) 3.032 8.810 ( 1.844 3.193 0.000) 3.688 ======================= Grid point 44 (19/126) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( 0.780 5.253 -0.067) 5.311 2.189 ( 1.530 5.027 -0.286) 5.262 2.491 ( -1.755 -3.797 0.207) 4.189 2.765 ( 0.894 4.315 0.290) 4.416 2.892 ( 2.053 -3.042 -1.011) 3.806 2.957 ( 0.584 7.116 0.283) 7.145 3.202 ( 0.153 -0.647 -0.390) 0.771 3.781 ( -3.921 4.292 -0.262) 5.819 4.156 ( 6.199 -1.971 1.043) 6.588 6.505 ( 5.350 6.477 -0.219) 8.404 6.997 ( -4.421 -8.603 0.164) 9.674 8.010 ( 0.902 9.858 -0.291) 9.903 8.140 ( 0.845 6.312 0.419) 6.383 8.486 ( 1.790 -2.702 -0.225) 3.249 8.869 ( 2.099 0.933 0.062) 2.298 ======================= Grid point 45 (20/126) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( -2.360 4.087 0.000) 4.720 2.232 ( -2.155 3.733 0.000) 4.311 2.449 ( 1.650 -2.858 0.000) 3.301 2.779 ( -1.423 2.465 -0.000) 2.846 2.914 ( 1.118 -1.937 0.000) 2.236 3.006 ( -2.262 3.918 0.000) 4.524 3.188 ( 0.818 -1.417 -0.000) 1.636 3.771 ( -4.604 7.974 0.000) 9.208 4.201 ( 4.342 -7.521 0.000) 8.684 6.611 ( -1.428 2.473 -0.000) 2.856 6.889 ( 3.076 -5.328 -0.000) 6.153 8.072 ( -4.970 8.608 -0.000) 9.940 8.182 ( -2.947 5.105 -0.000) 5.894 8.484 ( 2.999 -5.194 0.000) 5.997 8.894 ( 0.522 -0.903 0.000) 1.043 ======================= Grid point 58 (21/126) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( 1.281 2.218 0.000) 2.562 2.287 ( 2.476 4.289 0.000) 4.952 2.405 ( -2.422 -4.195 0.000) 4.844 2.841 ( -0.229 -0.397 0.000) 0.458 2.846 ( 0.940 1.629 0.000) 1.880 3.061 ( 1.531 2.651 0.000) 3.061 3.172 ( -0.875 -1.515 0.000) 1.750 3.899 ( 3.470 6.010 0.000) 6.940 4.077 ( -2.825 -4.894 0.000) 5.651 6.642 ( 3.800 6.581 0.000) 7.599 6.825 ( -4.388 -7.601 0.000) 8.777 8.192 ( 3.953 6.847 0.000) 7.906 8.234 ( 1.499 2.596 0.000) 2.997 8.404 ( -2.593 -4.492 0.000) 5.187 8.882 ( 0.204 0.353 0.000) 0.408 ======================= Grid point 181 (22/126) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 0.000 -0.000 23.534) 23.534 0.481 ( 0.000 0.000 23.534) 23.534 0.856 ( 0.000 0.000 41.565) 41.565 2.144 ( -0.000 0.000 -6.214) 6.214 2.144 ( 0.000 -0.000 -6.214) 6.214 3.127 ( -0.000 0.000 -0.580) 0.580 3.146 ( 0.000 -0.000 2.360) 2.360 3.146 ( 0.000 -0.000 2.360) 2.360 4.478 ( -0.000 -0.000 -9.536) 9.536 7.082 ( 0.000 -0.000 2.199) 2.199 7.082 ( 0.000 0.000 2.199) 2.199 7.429 ( -0.000 -0.000 -0.130) 0.130 7.429 ( 0.000 0.000 -0.130) 0.130 7.443 ( -0.000 0.000 3.317) 3.317 7.807 ( -0.000 0.000 4.545) 4.545 ======================= Grid point 182 (23/126) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 12.889 7.442 15.409) 21.423 0.703 ( 12.956 7.480 17.327) 22.892 1.267 ( 28.574 16.497 25.592) 41.756 2.192 ( 2.926 1.689 -5.052) 6.078 2.197 ( 4.956 2.861 -7.527) 9.456 3.046 ( -4.119 -2.378 0.526) 4.785 3.135 ( -0.607 -0.350 2.023) 2.140 3.223 ( 4.494 2.595 0.802) 5.251 4.409 ( -4.634 -2.675 -6.366) 8.315 6.015 ( -21.749 -12.557 37.017) 44.732 7.116 ( 2.866 1.654 1.940) 3.835 7.459 ( 2.543 1.468 -0.051) 2.937 7.462 ( 4.236 2.446 -4.832) 6.876 7.783 ( 0.284 0.164 4.574) 4.586 8.230 ( 14.209 8.204 -11.780) 20.199 ======================= Grid point 183 (24/126) ======================= q-point: ( 0.15 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 15.370 8.874 7.886) 19.421 1.058 ( 16.132 9.314 6.725) 19.804 1.986 ( 29.347 16.943 13.136) 36.344 2.281 ( 4.526 2.613 -3.895) 6.518 2.333 ( 5.705 3.294 -8.076) 10.422 2.959 ( -3.173 -1.832 1.012) 3.800 3.117 ( -0.858 -0.495 1.441) 1.749 3.331 ( 4.475 2.584 1.720) 5.446 4.284 ( -5.496 -3.173 -3.902) 7.450 5.825 ( 0.406 0.234 19.371) 19.376 7.212 ( 5.004 2.889 1.274) 5.917 7.529 ( -0.157 -0.091 -7.833) 7.835 7.545 ( 4.548 2.626 0.316) 5.262 7.862 ( 7.469 4.312 5.780) 10.382 8.445 ( 6.706 3.872 -4.294) 8.854 ======================= Grid point 184 (25/126) ======================= q-point: ( 0.23 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 12.979 7.493 3.760) 15.451 1.439 ( 15.327 8.849 -0.659) 17.711 2.405 ( 5.816 3.358 -2.564) 7.188 2.425 ( 3.945 2.278 -8.895) 9.993 2.587 ( 16.735 9.662 6.334) 20.336 2.897 ( -1.581 -0.913 1.681) 2.481 3.096 ( -0.870 -0.502 0.726) 1.239 3.458 ( 7.124 4.113 3.241) 8.841 4.167 ( -3.820 -2.205 -0.675) 4.462 5.926 ( 7.068 4.081 10.035) 12.935 7.345 ( 5.959 3.440 0.371) 6.891 7.470 ( -3.968 -2.291 -5.966) 7.522 7.667 ( 5.465 3.155 1.104) 6.406 8.098 ( 10.979 6.339 2.196) 12.866 8.596 ( 6.238 3.602 -2.123) 7.510 ======================= Grid point 185 (26/126) ======================= q-point: ( 0.31 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 9.006 5.199 0.647) 10.419 1.761 ( 11.226 6.481 -5.046) 13.910 2.504 ( 3.697 2.135 -7.105) 8.289 2.546 ( 5.594 3.230 -0.369) 6.470 2.723 ( -2.384 -1.377 4.492) 5.268 2.934 ( 2.772 1.600 -1.381) 3.486 3.081 ( -0.189 -0.109 -0.292) 0.364 3.655 ( 6.448 3.723 1.453) 7.586 4.149 ( 3.837 2.216 4.236) 6.130 6.130 ( 9.554 5.516 4.626) 11.963 7.357 ( -5.394 -3.114 -4.576) 7.729 7.486 ( 5.696 3.289 -0.469) 6.594 7.794 ( 4.968 2.868 2.128) 6.118 8.345 ( 9.404 5.430 0.041) 10.859 8.741 ( 5.756 3.323 -1.574) 6.830 ======================= Grid point 186 (27/126) ======================= q-point: ( 0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 5.499 3.175 -1.629) 6.556 1.962 ( 5.839 3.371 -6.158) 9.131 2.600 ( 1.800 1.039 -1.536) 2.584 2.646 ( -1.291 -0.745 0.552) 1.590 2.648 ( 2.557 1.476 2.270) 3.724 2.983 ( 2.812 1.623 -2.854) 4.323 3.095 ( 1.419 0.819 -1.495) 2.218 3.673 ( -3.861 -2.229 0.368) 4.474 4.339 ( 9.361 5.404 4.767) 11.814 6.359 ( 9.337 5.391 1.200) 10.848 7.218 ( -6.147 -3.549 -3.464) 7.898 7.607 ( 4.355 2.514 -1.043) 5.135 7.893 ( 3.119 1.801 3.032) 4.708 8.533 ( 6.232 3.598 -0.655) 7.226 8.860 ( 4.075 2.352 -1.612) 4.974 ======================= Grid point 187 (28/126) ======================= q-point: ( 0.46 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( 2.988 1.725 -2.334) 4.166 2.054 ( 2.125 1.227 -5.065) 5.628 2.546 ( -2.379 -1.374 2.552) 3.750 2.663 ( -1.063 -0.614 3.001) 3.243 2.695 ( 2.000 1.155 -2.565) 3.451 3.117 ( 8.053 4.649 -2.843) 9.724 3.139 ( 1.904 1.099 -1.454) 2.636 3.528 ( -7.484 -4.321 0.564) 8.660 4.494 ( 2.661 1.536 2.425) 3.914 6.548 ( 5.605 3.236 -0.572) 6.498 7.084 ( -4.300 -2.482 -2.703) 5.653 7.685 ( 2.087 1.205 -1.285) 2.731 7.936 ( 0.483 0.279 3.462) 3.506 8.638 ( 2.517 1.453 -0.448) 2.941 8.926 ( 1.325 0.765 -1.864) 2.411 ======================= Grid point 188 (29/126) ======================= q-point: (-0.46 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( 0.416 0.240 -0.996) 1.105 2.070 ( -0.611 -0.353 -4.463) 4.519 2.514 ( -0.539 -0.311 1.157) 1.314 2.610 ( -3.185 -1.839 1.136) 3.849 2.741 ( 1.912 1.104 -0.340) 2.234 3.170 ( 0.543 0.313 -0.219) 0.664 3.248 ( -2.893 -1.671 1.966) 3.877 3.424 ( 4.607 2.660 -3.817) 6.547 4.443 ( -6.995 -4.039 0.846) 8.122 6.569 ( -4.209 -2.430 0.290) 4.869 7.070 ( 3.466 2.001 -3.350) 5.219 7.701 ( -0.829 -0.479 -1.064) 1.431 7.916 ( -2.071 -1.196 3.095) 3.911 8.650 ( -1.534 -0.886 0.142) 1.777 8.921 ( -1.756 -1.014 -2.182) 2.978 ======================= Grid point 189 (30/126) ======================= q-point: (-0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( -3.588 -2.072 2.251) 4.716 2.026 ( -3.559 -2.055 -3.805) 5.601 2.492 ( -1.948 -1.125 -1.937) 2.968 2.520 ( -4.262 -2.460 -2.382) 5.467 2.776 ( 1.077 0.622 2.388) 2.692 3.127 ( -3.860 -2.229 1.561) 4.723 3.167 ( -0.644 -0.372 1.104) 1.331 3.623 ( 8.848 5.109 -2.201) 10.451 4.171 ( -15.242 -8.800 -0.264) 17.602 6.397 ( -9.156 -5.286 2.734) 10.921 7.201 ( 6.513 3.760 -4.361) 8.693 7.645 ( -3.853 -2.224 -0.238) 4.455 7.845 ( -3.781 -2.183 1.865) 4.747 8.564 ( -5.717 -3.301 0.867) 6.659 8.846 ( -4.356 -2.515 -2.460) 5.599 ======================= Grid point 190 (31/126) ======================= q-point: (-0.31 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( -8.864 -5.118 5.976) 11.852 1.861 ( -10.871 -6.277 -1.368) 12.628 2.412 ( -4.758 -2.747 -5.596) 7.842 2.434 ( -2.038 -1.176 -6.316) 6.740 2.809 ( 1.597 0.922 3.795) 4.219 3.052 ( -4.662 -2.691 3.170) 6.247 3.150 ( -0.634 -0.366 1.854) 1.993 3.667 ( -13.665 -7.889 2.718) 16.011 3.907 ( 3.392 1.958 -5.052) 6.392 6.166 ( -9.750 -5.629 6.067) 12.790 7.353 ( 6.053 3.495 -5.032) 8.612 7.525 ( -6.036 -3.485 0.739) 7.009 7.744 ( -4.545 -2.624 0.527) 5.274 8.380 ( -9.569 -5.525 1.821) 11.198 8.723 ( -5.759 -3.325 -2.597) 7.139 ======================= Grid point 191 (32/126) ======================= q-point: (-0.23 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( -13.511 -7.801 8.883) 17.953 1.525 ( -16.507 -9.530 1.574) 19.126 2.298 ( -4.649 -2.684 -7.010) 8.829 2.386 ( -3.581 -2.067 -6.714) 7.885 2.695 ( -19.796 -11.429 8.385) 24.347 2.898 ( -0.103 -0.060 1.192) 1.198 3.141 ( -0.062 -0.036 2.057) 2.058 3.381 ( -6.351 -3.667 0.083) 7.334 4.074 ( 7.760 4.480 -4.017) 9.820 5.954 ( -7.592 -4.383 10.924) 14.007 7.371 ( -6.610 -3.816 1.365) 7.753 7.483 ( 4.730 2.731 -5.762) 7.939 7.634 ( -4.583 -2.646 -0.138) 5.294 8.122 ( -11.639 -6.720 3.516) 13.892 8.581 ( -6.090 -3.516 -2.946) 7.624 ======================= Grid point 192 (33/126) ======================= q-point: (-0.15 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -16.022 -9.250 11.958) 22.029 1.109 ( -17.905 -10.337 6.022) 21.534 1.963 ( -30.575 -17.652 13.548) 37.815 2.200 ( -3.388 -1.956 -7.279) 8.264 2.363 ( -5.935 -3.427 -5.540) 8.813 2.944 ( 2.926 1.689 -0.338) 3.395 3.144 ( 0.210 0.121 2.185) 2.198 3.288 ( -3.039 -1.755 0.367) 3.528 4.252 ( 7.073 4.084 -4.641) 9.394 5.837 ( -1.223 -0.706 19.245) 19.297 7.224 ( -5.501 -3.176 1.780) 6.596 7.532 ( -3.867 -2.233 -0.247) 4.472 7.562 ( 0.977 0.564 -7.159) 7.248 7.865 ( -8.531 -4.925 6.507) 11.805 8.433 ( -6.535 -3.773 -4.817) 8.953 ======================= Grid point 193 (34/126) ======================= q-point: (-0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( -15.893 -9.176 13.651) 22.872 0.719 ( -14.696 -8.485 17.322) 24.249 1.237 ( -27.392 -15.815 26.849) 41.489 2.144 ( -1.189 -0.686 -7.016) 7.149 2.227 ( -5.257 -3.035 -5.497) 8.190 3.034 ( 4.619 2.667 0.005) 5.333 3.148 ( 0.062 0.036 2.362) 2.363 3.210 ( -3.495 -2.018 0.622) 4.084 4.402 ( 5.295 3.057 -6.267) 8.755 6.010 ( 21.348 12.325 36.293) 43.873 7.119 ( -3.089 -1.784 2.094) 4.136 7.457 ( -2.298 -1.326 -0.174) 2.659 7.491 ( -5.306 -3.063 -3.869) 7.246 7.778 ( -0.043 -0.025 4.450) 4.450 8.223 ( -14.020 -8.094 -12.067) 20.191 ======================= Grid point 195 (35/126) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 5.685 18.002 12.278) 22.520 0.976 ( 8.256 18.308 7.316) 21.375 1.774 ( 18.616 29.634 16.288) 38.601 2.226 ( 5.635 2.860 -7.042) 9.462 2.305 ( 1.600 6.012 -5.527) 8.322 2.971 ( -1.426 -3.811 0.056) 4.070 3.136 ( -1.086 0.117 2.089) 2.358 3.284 ( 3.447 3.011 0.730) 4.635 4.307 ( -2.721 -6.653 -4.727) 8.603 5.835 ( -1.662 -2.355 22.900) 23.081 7.193 ( 2.774 5.522 1.723) 6.415 7.502 ( 1.762 2.995 -1.761) 3.896 7.551 ( 0.310 2.930 -5.762) 6.471 7.821 ( 3.195 5.310 6.594) 9.049 8.392 ( 4.380 6.698 -5.745) 9.852 ======================= Grid point 196 (36/126) ======================= q-point: ( 0.15 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 8.774 15.571 6.980) 19.188 1.329 ( 10.522 16.109 0.947) 19.264 2.317 ( 10.033 8.765 0.137) 13.323 2.376 ( 5.910 3.688 -7.638) 10.338 2.453 ( 10.466 15.256 4.147) 18.960 2.911 ( -1.508 -2.273 1.212) 2.985 3.116 ( -1.359 0.283 1.489) 2.036 3.389 ( 5.209 3.443 2.032) 6.566 4.185 ( -2.981 -6.103 -2.460) 7.224 5.875 ( 3.733 4.781 12.861) 14.220 7.319 ( 3.686 7.181 0.959) 8.129 7.498 ( -2.256 -2.839 -6.505) 7.447 7.626 ( 4.026 4.983 0.364) 6.417 8.004 ( 7.747 8.972 3.741) 12.430 8.530 ( 5.134 4.227 -2.747) 7.195 ======================= Grid point 197 (37/126) ======================= q-point: ( 0.23 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 6.598 12.816 3.003) 14.724 1.660 ( 9.892 11.687 -3.530) 15.713 2.438 ( 4.047 0.995 -6.836) 8.006 2.522 ( 4.724 6.398 -3.351) 8.630 2.725 ( 1.939 1.784 4.975) 5.629 2.907 ( 2.085 2.444 0.073) 3.213 3.098 ( -1.073 0.813 0.609) 1.478 3.573 ( 8.506 7.188 2.462) 11.405 4.103 ( 0.694 -3.697 1.510) 4.053 6.038 ( 7.324 6.585 6.675) 11.898 7.395 ( -3.353 -4.041 -5.141) 7.349 7.472 ( 2.948 7.630 0.171) 8.181 7.760 ( 4.263 5.819 1.300) 7.330 8.242 ( 8.765 7.155 1.024) 11.361 8.666 ( 5.866 3.141 -1.764) 6.884 ======================= Grid point 198 (38/126) ======================= q-point: ( 0.31 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 3.203 9.624 0.044) 10.143 1.902 ( 6.409 6.727 -5.777) 10.941 2.541 ( 5.419 2.668 -5.106) 7.909 2.643 ( 0.939 2.468 0.161) 2.645 2.689 ( -1.950 1.085 3.736) 4.352 2.948 ( 1.115 -0.597 -2.091) 2.444 3.103 ( 0.058 2.323 -0.644) 2.411 3.707 ( -0.680 1.210 -0.232) 1.407 4.197 ( 10.345 2.305 5.158) 11.788 6.252 ( 8.840 6.131 2.618) 11.072 7.267 ( -4.780 -5.535 -4.111) 8.390 7.606 ( 2.268 8.050 -0.343) 8.370 7.884 ( 2.599 5.756 2.272) 6.712 8.446 ( 7.400 4.037 -0.236) 8.433 8.796 ( 5.407 2.080 -1.574) 6.003 ======================= Grid point 199 (39/126) ======================= q-point: ( 0.38 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 0.890 6.842 -1.554) 7.073 2.035 ( 2.844 3.628 -5.279) 7.008 2.572 ( -2.663 -2.208 2.666) 4.367 2.665 ( 2.939 1.925 -3.480) 4.945 2.724 ( -2.080 5.161 2.664) 6.169 2.994 ( 5.997 -0.501 -2.724) 6.606 3.150 ( 1.401 3.884 -1.419) 4.365 3.624 ( -6.520 -2.043 0.177) 6.835 4.402 ( 8.362 0.465 3.331) 9.013 6.462 ( 7.918 4.399 0.042) 9.058 7.121 ( -4.587 -5.754 -3.076) 7.976 7.709 ( 0.313 7.085 -0.779) 7.134 7.962 ( -0.125 4.850 2.988) 5.698 8.583 ( 4.861 1.048 -0.355) 4.985 8.891 ( 3.337 0.679 -1.735) 3.822 ======================= Grid point 200 (40/126) ======================= q-point: ( 0.46 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( -0.776 4.545 -1.462) 4.837 2.085 ( -0.276 1.751 -4.272) 4.625 2.522 ( -0.867 -0.826 1.803) 2.165 2.691 ( -3.200 2.442 0.332) 4.039 2.726 ( -0.261 2.477 -0.093) 2.492 3.107 ( 5.166 -2.121 -1.299) 5.733 3.229 ( 3.131 2.340 -0.032) 3.909 3.485 ( -6.194 1.785 -1.461) 6.609 4.460 ( 0.081 -4.698 1.404) 4.903 6.583 ( 1.223 0.002 -0.553) 1.342 7.026 ( 0.724 -2.816 -2.863) 4.081 7.757 ( -2.338 5.456 -0.837) 5.994 7.977 ( -3.069 3.513 3.065) 5.582 8.638 ( 1.510 -1.461 0.093) 2.103 8.923 ( 0.313 -1.036 -2.015) 2.287 ======================= Grid point 202 (41/126) ======================= q-point: (-0.46 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( -3.234 2.359 0.375) 4.020 2.065 ( -2.711 -0.250 -3.946) 4.794 2.513 ( -0.683 0.226 0.018) 0.719 2.628 ( -6.472 3.216 -0.834) 7.275 2.755 ( 1.088 0.130 0.788) 1.350 3.100 ( -0.134 -5.906 0.561) 5.934 3.225 ( -2.872 0.020 1.589) 3.283 3.553 ( 5.704 8.008 -2.980) 10.274 4.305 ( -9.403 -8.830 0.341) 12.903 6.491 ( -7.085 -4.679 1.252) 8.582 7.103 ( 7.160 1.194 -3.905) 8.242 7.734 ( -5.320 3.402 -0.330) 6.323 7.930 ( -5.371 2.283 2.257) 6.257 8.604 ( -2.516 -3.364 0.705) 4.259 8.881 ( -2.651 -2.711 -2.318) 4.445 ======================= Grid point 203 (42/126) ======================= q-point: (-0.38 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( -8.006 -0.074 3.713) 8.825 1.971 ( -6.747 -3.123 -3.152) 8.075 2.471 ( -3.592 -0.846 -3.944) 5.401 2.533 ( -7.719 3.233 -3.993) 9.272 2.770 ( 2.084 -1.190 3.230) 4.024 3.050 ( 0.326 -3.868 1.282) 4.088 3.182 ( -2.326 0.453 1.983) 3.090 3.742 ( 4.653 6.202 -0.182) 7.756 3.972 ( -14.464 -9.553 -1.527) 17.401 6.285 ( -9.567 -5.191 3.935) 11.574 7.257 ( 7.661 1.736 -4.721) 9.165 7.639 ( -7.858 1.366 0.545) 7.995 7.840 ( -6.608 1.379 0.968) 6.820 8.479 ( -6.945 -4.603 1.380) 8.445 8.781 ( -4.677 -3.586 -2.502) 6.402 ======================= Grid point 204 (43/126) ======================= q-point: (-0.31 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( -13.548 -3.403 6.380) 15.357 1.739 ( -14.423 -4.861 -0.545) 15.230 2.395 ( -4.683 0.230 -6.698) 8.176 2.432 ( -5.573 1.178 -6.318) 8.507 2.796 ( 0.387 -2.415 4.585) 5.197 2.962 ( -7.282 -4.437 3.013) 9.044 3.152 ( -1.116 -0.120 2.316) 2.574 3.532 ( -15.510 -3.864 1.195) 16.029 3.974 ( 7.813 3.633 -3.416) 9.269 6.064 ( -9.381 -4.001 7.634) 12.739 7.400 ( 6.510 1.126 -5.418) 8.544 7.493 ( -8.998 -0.022 1.144) 9.070 7.728 ( -6.860 0.619 0.151) 6.889 8.268 ( -10.826 -4.823 2.382) 12.089 8.652 ( -5.618 -3.121 -2.575) 6.923 ======================= Grid point 205 (44/126) ======================= q-point: (-0.23 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( -17.049 -5.119 8.447) 19.703 1.381 ( -19.437 -4.792 2.741) 20.206 2.294 ( -9.525 0.747 -3.913) 10.325 2.322 ( -10.268 -1.838 -3.731) 11.078 2.499 ( -19.105 -5.614 4.129) 20.337 2.906 ( 2.288 0.471 0.596) 2.411 3.139 ( 0.019 -0.605 2.219) 2.301 3.351 ( -5.089 0.498 0.494) 5.137 4.150 ( 7.941 2.816 -3.613) 9.167 5.888 ( -6.208 -1.966 13.169) 14.691 7.331 ( -8.369 -0.629 1.456) 8.518 7.505 ( 4.171 -0.162 -6.226) 7.496 7.616 ( -5.796 0.207 -0.265) 5.806 8.015 ( -12.066 -3.182 4.341) 13.212 8.521 ( -6.209 -1.659 -3.159) 7.161 ======================= Grid point 210 (45/126) ======================= q-point: ( 0.15 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( 6.346 14.894 4.938) 16.926 1.665 ( 5.717 15.025 -1.297) 16.128 2.399 ( 1.934 2.036 -7.571) 8.075 2.482 ( 7.147 6.690 -4.307) 10.696 2.733 ( 0.454 5.319 5.428) 7.613 2.910 ( 1.258 3.961 1.011) 4.277 3.131 ( -1.161 1.356 1.874) 2.588 3.514 ( 7.564 9.999 1.653) 12.646 4.045 ( -0.585 -7.344 -1.195) 7.463 6.013 ( 3.951 8.229 7.911) 12.079 7.407 ( -3.120 -4.908 -5.565) 8.049 7.496 ( 4.468 8.524 1.012) 9.677 7.746 ( 4.610 6.390 0.343) 7.887 8.205 ( 4.836 9.977 2.179) 11.300 8.620 ( 3.163 4.583 -2.213) 5.993 ======================= Grid point 211 (46/126) ======================= q-point: ( 0.23 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( 3.603 12.037 2.404) 12.792 1.883 ( 4.788 9.183 -4.505) 11.293 2.481 ( 4.524 3.605 -6.350) 8.590 2.652 ( 1.987 3.485 -1.577) 4.310 2.716 ( 0.216 1.381 3.643) 3.902 2.943 ( -0.909 0.020 -0.931) 1.302 3.134 ( -0.633 2.684 1.050) 2.951 3.733 ( 2.023 6.994 -0.824) 7.327 4.034 ( 7.694 -2.140 3.665) 8.787 6.187 ( 6.062 7.667 3.887) 10.519 7.282 ( -4.037 -6.577 -4.705) 9.038 7.663 ( 2.992 10.129 0.786) 10.591 7.896 ( 4.024 7.021 0.952) 8.148 8.378 ( 5.133 5.844 0.778) 7.816 8.728 ( 4.460 2.908 -1.786) 5.615 ======================= Grid point 212 (47/126) ======================= q-point: ( 0.31 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( 0.143 9.028 0.307) 9.034 2.029 ( 3.126 5.722 -4.875) 8.141 2.593 ( -2.128 -3.831 1.966) 4.803 2.627 ( 4.401 5.427 -3.915) 8.009 2.815 ( 0.307 7.443 1.235) 7.551 2.915 ( 0.790 -2.316 -2.072) 3.206 3.167 ( 0.688 3.315 -0.084) 3.387 3.717 ( -4.937 0.403 -1.044) 5.062 4.226 ( 10.875 -0.019 3.591) 11.452 6.377 ( 7.024 5.928 0.961) 9.241 7.132 ( -4.430 -7.501 -3.644) 9.442 7.801 ( 0.366 10.423 0.353) 10.435 8.020 ( 1.360 7.015 1.767) 7.361 8.503 ( 4.669 1.363 0.331) 4.875 8.830 ( 4.215 1.237 -1.718) 4.717 ======================= Grid point 213 (48/126) ======================= q-point: ( 0.38 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.017 ( -1.847 6.870 -0.478) 7.130 2.114 ( 0.543 4.139 -3.865) 5.689 2.521 ( -1.045 -2.780 1.710) 3.427 2.711 ( 0.167 2.424 -2.633) 3.583 2.849 ( -4.013 6.385 1.641) 7.718 2.976 ( 6.742 -0.898 -1.794) 7.034 3.210 ( 1.127 1.031 0.137) 1.533 3.625 ( -6.229 3.132 -1.309) 7.094 4.353 ( 5.695 -5.097 1.751) 7.841 6.540 ( 4.814 3.223 -0.719) 5.838 6.990 ( -2.151 -6.717 -2.824) 7.597 7.884 ( -2.711 9.461 0.045) 9.842 8.081 ( -2.289 6.219 2.278) 7.007 8.572 ( 3.450 -2.093 0.568) 4.075 8.892 ( 2.072 -0.516 -1.859) 2.831 ======================= Grid point 214 (49/126) ======================= q-point: (-0.54 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.029 ( -3.458 4.556 -0.419) 5.734 2.126 ( -2.870 2.185 -3.115) 4.766 2.509 ( 1.273 -0.586 1.161) 1.819 2.720 ( -0.878 0.809 -1.915) 2.256 2.824 ( -5.527 6.018 0.620) 8.194 3.029 ( 1.362 -5.257 -0.100) 5.432 3.233 ( 1.256 -0.574 1.195) 1.826 3.604 ( -1.707 8.215 -2.377) 8.721 4.316 ( -1.927 -8.629 0.590) 8.861 6.554 ( -4.159 -2.368 -0.144) 4.788 6.979 ( 6.204 -1.643 -3.274) 7.204 7.894 ( -5.953 7.348 0.223) 9.459 8.067 ( -5.423 4.651 1.945) 7.405 8.582 ( 0.929 -3.730 1.021) 3.977 8.888 ( -0.957 -2.150 -2.092) 3.149 ======================= Grid point 215 (50/126) ======================= q-point: (-0.46 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.986 ( -5.579 2.405 0.877) 6.138 2.058 ( -5.818 -0.451 -3.104) 6.609 2.523 ( -1.269 0.769 -1.155) 1.880 2.688 ( -2.708 0.259 -1.654) 3.183 2.771 ( -5.977 3.031 0.516) 6.721 2.984 ( 1.639 -4.733 0.134) 5.011 3.222 ( -1.808 -0.621 1.843) 2.656 3.721 ( 4.377 7.651 -1.689) 8.975 4.115 ( -10.358 -8.319 0.409) 13.292 6.397 ( -8.366 -3.907 1.806) 9.409 7.120 ( 8.815 0.566 -4.170) 9.768 7.821 ( -8.834 4.297 0.869) 9.862 7.991 ( -7.242 3.043 0.931) 7.911 8.525 ( -3.009 -3.820 1.373) 5.053 8.820 ( -3.483 -2.817 -2.299) 5.035 ======================= Grid point 216 (51/126) ======================= q-point: (-0.38 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( -11.699 -0.520 3.687) 12.278 1.913 ( -9.093 -2.204 -3.295) 9.919 2.460 ( -4.616 0.003 -5.731) 7.359 2.615 ( -8.762 3.694 -3.942) 10.293 2.736 ( 2.267 -1.695 3.934) 4.847 2.979 ( 0.508 -2.754 0.519) 2.849 3.172 ( -2.053 -1.404 2.194) 3.317 3.801 ( -15.702 -4.868 0.301) 16.442 3.887 ( 5.491 6.131 -0.270) 8.235 6.200 ( -9.594 -2.619 4.412) 10.880 7.279 ( 7.953 0.549 -4.903) 9.359 7.676 ( -10.307 1.264 1.199) 10.454 7.878 ( -8.061 1.708 0.310) 8.246 8.395 ( -7.579 -2.928 1.594) 8.279 8.719 ( -4.811 -1.708 -2.272) 5.588 ======================= Grid point 224 (52/126) ======================= q-point: ( 0.23 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( 2.790 5.992 0.400) 6.622 2.044 ( 3.067 7.457 -2.972) 8.593 2.551 ( 2.648 0.228 -1.885) 3.258 2.653 ( -1.210 2.537 -0.386) 2.837 2.836 ( 5.563 6.567 -0.457) 8.619 2.917 ( -3.055 -1.897 -1.096) 3.759 3.196 ( -0.298 2.772 1.595) 3.212 3.798 ( -2.621 -0.706 -2.032) 3.391 4.058 ( 7.938 4.233 2.676) 9.385 6.349 ( 3.922 7.906 1.690) 8.985 7.129 ( -4.336 -8.124 -4.060) 10.063 7.869 ( 4.671 9.388 1.364) 10.574 8.035 ( 4.610 6.097 0.416) 7.655 8.472 ( 0.953 3.114 1.294) 3.504 8.789 ( 2.149 3.077 -1.987) 4.247 ======================= Grid point 225 (53/126) ======================= q-point: ( 0.31 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( 0.864 5.516 0.316) 5.592 2.151 ( 1.133 5.981 -3.180) 6.868 2.505 ( -1.715 -4.647 1.069) 5.067 2.747 ( 1.562 5.779 -1.951) 6.297 2.863 ( 1.443 -2.391 -1.553) 3.195 2.961 ( 0.843 6.229 0.044) 6.286 3.208 ( -0.356 0.056 0.938) 1.004 3.760 ( -3.660 4.433 -1.523) 5.947 4.186 ( 6.234 -3.910 1.471) 7.505 6.499 ( 4.612 6.035 -0.350) 7.604 6.966 ( -3.949 -8.408 -3.111) 9.796 8.018 ( 0.286 10.313 1.078) 10.373 8.155 ( 1.717 5.672 0.960) 6.004 8.497 ( 1.485 -2.000 1.402) 2.858 8.851 ( 2.168 0.895 -1.815) 2.966 ======================= Grid point 226 (54/126) ======================= q-point: ( 0.38 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.137 ( -2.734 4.366 0.301) 5.160 2.204 ( -1.917 4.439 -2.550) 5.466 2.456 ( 1.886 -3.538 0.464) 4.036 2.763 ( -2.126 2.685 -1.508) 3.742 2.910 ( 2.300 -1.705 -0.243) 2.873 3.003 ( -2.197 3.902 -0.258) 4.486 3.197 ( 1.061 -1.368 0.773) 1.896 3.754 ( -4.691 8.420 -1.586) 9.768 4.207 ( 3.627 -8.438 0.473) 9.196 6.598 ( -0.881 2.439 -1.141) 2.834 6.860 ( 2.639 -5.357 -2.648) 6.532 8.080 ( -4.776 9.066 0.787) 10.277 8.196 ( -3.191 4.331 1.276) 5.529 8.500 ( 3.006 -4.547 1.688) 5.706 8.876 ( 0.397 -0.864 -1.836) 2.067 ======================= Grid point 228 (55/126) ======================= q-point: (-0.54 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( -4.849 1.904 -0.427) 5.227 2.166 ( -5.233 1.068 -2.026) 5.713 2.498 ( 4.038 -0.243 0.822) 4.128 2.739 ( -4.058 1.211 -1.989) 4.678 2.896 ( 0.999 -3.085 -0.540) 3.287 2.952 ( -6.148 1.766 -0.277) 6.403 3.221 ( 1.214 -0.673 1.357) 1.941 3.766 ( -1.849 5.740 -1.511) 6.217 4.152 ( -1.617 -5.260 0.475) 5.523 6.507 ( -7.300 -1.666 -0.027) 7.487 6.960 ( 9.155 -0.262 -3.360) 9.756 8.028 ( -8.870 4.388 1.367) 9.990 8.141 ( -6.063 2.131 0.519) 6.448 8.506 ( 1.320 -2.861 1.753) 3.606 8.848 ( -2.035 -1.213 -1.977) 3.086 ======================= Grid point 239 (56/126) ======================= q-point: ( 0.31 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( 1.452 2.295 0.676) 2.798 2.265 ( 2.615 5.003 -2.022) 5.997 2.403 ( -2.799 -4.965 -0.279) 5.707 2.828 ( 3.547 -0.636 -0.872) 3.708 2.843 ( -2.718 2.662 -0.379) 3.823 3.053 ( 1.552 2.359 -0.727) 2.916 3.180 ( -1.079 -1.692 0.759) 2.145 3.887 ( 3.389 6.592 -1.042) 7.485 4.078 ( -2.600 -5.681 -0.029) 6.248 6.627 ( 3.345 6.160 -1.401) 7.148 6.798 ( -4.014 -7.288 -2.472) 8.680 8.205 ( 3.124 6.751 1.190) 7.534 8.238 ( 2.239 2.229 0.339) 3.177 8.429 ( -2.464 -3.887 2.480) 5.227 8.865 ( 0.260 0.400 -1.736) 1.800 ======================= Grid point 362 (57/126) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -0.000 -0.000 20.738) 20.738 0.926 ( 0.000 -0.000 20.738) 20.738 1.625 ( 0.000 -0.000 34.611) 34.611 1.974 ( 0.000 -0.000 -10.439) 10.439 1.974 ( 0.000 0.000 -10.439) 10.439 3.102 ( 0.000 0.000 -2.213) 2.213 3.198 ( 0.000 -0.000 2.533) 2.533 3.198 ( 0.000 0.000 2.533) 2.533 4.233 ( 0.000 -0.000 -13.771) 13.771 7.137 ( 0.000 -0.000 3.067) 3.067 7.137 ( 0.000 0.000 3.067) 3.067 7.423 ( 0.000 -0.000 -0.483) 0.483 7.423 ( 0.000 0.000 -0.483) 0.483 7.525 ( -0.000 0.000 4.389) 4.389 7.909 ( 0.000 0.000 5.031) 5.031 ======================= Grid point 363 (58/126) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 6.920 3.995 18.393) 20.054 1.077 ( 7.950 4.590 18.713) 20.844 1.824 ( 16.142 9.320 27.746) 33.426 2.004 ( 3.881 2.241 -11.344) 12.198 2.040 ( 3.783 2.184 -9.826) 10.753 3.047 ( -3.313 -1.913 -0.845) 3.918 3.184 ( -0.892 -0.515 2.504) 2.708 3.255 ( 4.026 2.325 1.946) 5.040 4.205 ( -2.124 -1.226 -12.412) 12.652 6.623 ( -22.797 -13.162 23.355) 35.191 7.166 ( 2.408 1.391 2.773) 3.927 7.352 ( 0.774 0.447 -6.034) 6.100 7.455 ( 2.698 1.557 -0.391) 3.139 7.880 ( 3.757 2.169 4.450) 6.215 8.061 ( 15.049 8.689 -5.023) 18.089 ======================= Grid point 364 (59/126) ======================= q-point: ( 0.15 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 10.919 6.304 13.637) 18.573 1.268 ( 8.361 4.827 13.089) 16.265 2.111 ( 5.073 2.929 -11.028) 12.487 2.151 ( 5.524 3.189 -8.836) 10.898 2.308 ( 21.239 12.262 15.341) 28.927 2.982 ( -2.043 -1.179 0.851) 2.508 3.158 ( -1.259 -0.727 2.261) 2.688 3.370 ( 5.437 3.139 2.050) 6.604 4.144 ( -2.634 -1.521 -9.389) 9.869 6.262 ( -8.218 -4.745 21.764) 23.743 7.247 ( 4.246 2.451 2.023) 5.304 7.364 ( -0.424 -0.245 -8.482) 8.496 7.548 ( 4.997 2.885 -0.087) 5.771 7.976 ( 5.827 3.364 5.416) 8.637 8.347 ( 9.353 5.400 -4.928) 11.871 ======================= Grid point 365 (60/126) ======================= q-point: ( 0.23 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 9.490 5.479 9.072) 14.226 1.475 ( 8.808 5.086 4.200) 11.004 2.225 ( 4.780 2.760 -10.407) 11.780 2.305 ( 7.417 4.282 -7.163) 11.165 2.730 ( 12.204 7.046 7.491) 15.960 2.936 ( -2.135 -1.233 1.980) 3.161 3.126 ( -1.317 -0.760 2.024) 2.532 3.526 ( 7.922 4.573 3.393) 9.756 4.103 ( -0.138 -0.080 -5.665) 5.667 6.183 ( 0.683 0.395 14.328) 14.350 7.324 ( -2.772 -1.600 -8.131) 8.738 7.361 ( 5.187 2.995 1.134) 6.096 7.684 ( 6.205 3.582 0.503) 7.182 8.154 ( 8.570 4.948 3.252) 10.417 8.540 ( 7.182 4.146 -3.322) 8.933 ======================= Grid point 366 (61/126) ======================= q-point: ( 0.31 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 5.918 3.417 4.564) 8.217 1.672 ( 7.519 4.341 -3.279) 9.281 2.357 ( 6.494 3.749 -6.757) 10.094 2.495 ( 8.107 4.681 -4.440) 10.361 2.823 ( -3.411 -1.969 5.107) 6.449 2.920 ( 1.288 0.744 -0.189) 1.499 3.098 ( -1.002 -0.579 1.720) 2.073 3.690 ( 3.622 2.091 1.845) 4.572 4.183 ( 7.397 4.270 -1.052) 8.605 6.260 ( 5.152 2.975 7.810) 9.818 7.240 ( -4.237 -2.446 -6.726) 8.317 7.485 ( 5.122 2.957 0.406) 5.928 7.831 ( 5.820 3.360 1.340) 6.853 8.359 ( 8.224 4.748 1.378) 9.595 8.695 ( 5.871 3.389 -2.839) 7.350 ======================= Grid point 367 (62/126) ======================= q-point: ( 0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 3.417 1.973 0.808) 4.028 1.830 ( 5.716 3.300 -6.213) 9.064 2.515 ( 5.829 3.365 -4.231) 7.950 2.661 ( 5.185 2.993 -1.018) 6.073 2.714 ( -4.699 -2.713 3.872) 6.666 2.954 ( 2.777 1.603 -0.169) 3.211 3.086 ( 0.210 0.121 0.657) 0.700 3.674 ( -4.158 -2.401 -0.340) 4.813 4.397 ( 8.569 4.947 0.826) 9.929 6.403 ( 6.417 3.705 3.031) 8.006 7.127 ( -5.053 -2.917 -5.189) 7.808 7.596 ( 3.979 2.297 -0.109) 4.596 7.949 ( 3.851 2.224 2.289) 5.002 8.531 ( 6.059 3.498 0.680) 7.030 8.813 ( 3.865 2.231 -3.001) 5.378 ======================= Grid point 368 (63/126) ======================= q-point: ( 0.46 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( 2.370 1.368 -1.552) 3.146 1.935 ( 2.794 1.613 -6.186) 6.977 2.576 ( -1.359 -0.785 -0.672) 1.708 2.657 ( 1.255 0.725 -0.039) 1.450 2.718 ( -0.468 -0.270 2.147) 2.214 3.096 ( 8.897 5.136 0.833) 10.307 3.113 ( 1.873 1.081 -0.989) 2.378 3.519 ( -8.446 -4.876 -1.453) 9.860 4.529 ( 1.928 1.113 0.892) 2.398 6.541 ( 4.457 2.573 -0.037) 5.146 7.015 ( -3.735 -2.156 -3.767) 5.726 7.667 ( 1.867 1.078 -0.525) 2.219 8.006 ( 0.837 0.483 3.109) 3.256 8.638 ( 2.817 1.626 0.705) 3.328 8.873 ( 1.032 0.596 -3.350) 3.556 ======================= Grid point 369 (64/126) ======================= q-point: (-0.46 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( 1.590 0.918 -2.250) 2.904 1.957 ( -0.754 -0.436 -6.255) 6.315 2.534 ( -1.708 -0.986 0.456) 2.024 2.652 ( -4.772 -2.755 2.770) 6.167 2.724 ( 3.712 2.143 -1.107) 4.427 3.156 ( 1.398 0.807 -1.169) 1.993 3.265 ( -5.284 -3.051 -0.704) 6.142 3.369 ( 6.488 3.746 -0.764) 7.531 4.473 ( -6.768 -3.907 1.782) 8.016 6.571 ( -2.424 -1.400 -0.132) 2.803 6.993 ( 2.338 1.350 -3.792) 4.655 7.680 ( -0.774 -0.447 -0.867) 1.246 7.987 ( -2.337 -1.349 3.507) 4.424 8.660 ( -1.065 -0.615 0.989) 1.578 8.860 ( -2.041 -1.178 -3.698) 4.385 ======================= Grid point 370 (65/126) ======================= q-point: (-0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( -0.325 -0.188 -0.662) 0.761 1.912 ( -2.938 -1.696 -6.861) 7.654 2.463 ( -4.969 -2.869 -1.072) 5.837 2.503 ( -7.546 -4.357 0.804) 8.750 2.810 ( 3.056 1.765 0.981) 3.663 3.109 ( -3.797 -2.192 -2.965) 5.293 3.174 ( 0.238 0.137 -0.381) 0.469 3.597 ( 9.428 5.443 -0.025) 10.886 4.212 ( -14.765 -8.525 3.802) 17.468 6.457 ( -6.141 -3.545 3.004) 7.701 7.096 ( 5.387 3.110 -5.512) 8.311 7.631 ( -3.309 -1.910 -0.916) 3.929 7.901 ( -4.719 -2.724 3.231) 6.335 8.586 ( -5.105 -2.947 1.374) 6.052 8.781 ( -4.461 -2.575 -3.829) 6.418 ======================= Grid point 371 (66/126) ======================= q-point: (-0.31 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( -7.394 -4.269 -4.626) 9.710 1.834 ( -4.547 -2.625 4.358) 6.823 2.309 ( -8.285 -4.783 -3.944) 10.348 2.318 ( -5.775 -3.334 -4.940) 8.299 2.866 ( 1.746 1.008 2.062) 2.883 3.076 ( -1.094 -0.632 -0.943) 1.577 3.174 ( -0.101 -0.058 0.505) 0.519 3.743 ( -8.379 -4.838 3.388) 10.252 3.854 ( -2.981 -1.721 0.886) 3.555 6.312 ( -5.581 -3.222 7.766) 10.092 7.224 ( 5.108 2.949 -7.269) 9.361 7.528 ( -5.167 -2.983 -0.320) 5.975 7.774 ( -5.671 -3.274 2.214) 6.913 8.422 ( -8.478 -4.895 2.121) 10.017 8.657 ( -5.782 -3.338 -3.676) 7.621 ======================= Grid point 372 (67/126) ======================= q-point: (-0.23 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( -11.972 -6.912 2.073) 13.978 1.655 ( -10.326 -5.962 10.878) 16.140 2.134 ( -6.098 -3.521 -9.135) 11.534 2.222 ( -2.795 -1.614 -9.126) 9.680 2.858 ( -10.142 -5.855 5.668) 13.010 2.937 ( -5.796 -3.346 3.329) 7.475 3.175 ( 0.256 0.148 1.180) 1.217 3.419 ( -8.147 -4.703 4.263) 10.328 3.981 ( 6.120 3.534 -5.106) 8.719 6.217 ( -1.782 -1.029 14.045) 14.195 7.333 ( 3.933 2.271 -8.659) 9.778 7.395 ( -5.814 -3.357 0.851) 6.767 7.642 ( -5.290 -3.054 0.881) 6.171 8.200 ( -9.685 -5.592 3.821) 11.818 8.509 ( -6.718 -3.878 -3.891) 8.678 ======================= Grid point 373 (68/126) ======================= q-point: (-0.15 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( -11.790 -6.807 9.930) 16.850 1.370 ( -12.813 -7.398 14.798) 20.926 2.019 ( -3.569 -2.061 -10.600) 11.373 2.141 ( -5.245 -3.028 -6.460) 8.855 2.358 ( -22.869 -13.203 13.920) 29.851 2.946 ( 2.319 1.339 0.393) 2.706 3.186 ( 0.540 0.312 1.737) 1.846 3.316 ( -2.988 -1.725 2.295) 4.144 4.112 ( 4.755 2.745 -8.832) 10.399 6.265 ( 6.874 3.969 21.209) 22.646 7.264 ( -4.906 -2.833 2.016) 6.013 7.400 ( 1.371 0.792 -8.837) 8.978 7.529 ( -4.108 -2.372 -0.054) 4.744 7.991 ( -7.179 -4.145 5.795) 10.114 8.328 ( -8.864 -5.117 -5.123) 11.446 ======================= Grid point 374 (69/126) ======================= q-point: (-0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -8.652 -4.995 17.241) 19.927 1.085 ( -10.259 -5.923 18.341) 21.834 1.818 ( -15.560 -8.984 28.356) 33.569 1.965 ( -0.966 -0.558 -10.664) 10.722 2.066 ( -5.465 -3.155 -10.132) 11.936 3.032 ( 4.478 2.585 -0.690) 5.216 3.197 ( 0.327 0.189 2.237) 2.269 3.241 ( -3.078 -1.777 2.130) 4.143 4.201 ( 2.625 1.516 -12.264) 12.633 6.606 ( 22.825 13.178 22.953) 34.949 7.171 ( -2.755 -1.591 2.799) 4.237 7.389 ( -1.817 -1.049 -6.092) 6.443 7.451 ( -2.326 -1.343 -0.424) 2.719 7.871 ( -4.406 -2.544 4.209) 6.603 8.055 ( -14.203 -8.200 -4.556) 17.021 ======================= Grid point 376 (70/126) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 4.719 12.142 12.784) 18.252 1.250 ( 3.279 12.295 15.959) 20.411 2.041 ( 5.574 2.749 -11.034) 12.664 2.097 ( 5.511 8.595 1.115) 10.271 2.205 ( 8.556 18.635 8.729) 22.286 2.978 ( -0.467 -3.539 0.302) 3.582 3.182 ( -1.256 -0.025 2.224) 2.554 3.312 ( 3.756 2.989 1.914) 5.167 4.150 ( -1.298 -3.997 -10.053) 10.896 6.321 ( -6.195 -11.206 23.058) 26.375 7.236 ( 2.339 5.092 2.341) 6.073 7.378 ( -1.648 0.473 -8.086) 8.266 7.515 ( 2.890 4.011 -0.404) 4.960 7.946 ( 2.726 5.314 5.765) 8.301 8.273 ( 6.368 9.657 -5.496) 12.807 ======================= Grid point 377 (71/126) ======================= q-point: ( 0.15 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 6.592 10.033 6.049) 13.443 1.454 ( 4.496 13.359 11.661) 18.293 2.170 ( 4.216 2.786 -10.964) 12.073 2.232 ( 6.461 4.986 -8.064) 11.473 2.622 ( 11.592 15.993 10.256) 22.256 2.942 ( -0.615 -2.212 1.586) 2.790 3.155 ( -1.878 0.310 2.129) 2.856 3.438 ( 6.781 3.937 2.812) 8.330 4.089 ( -0.504 -3.738 -6.929) 7.889 6.190 ( -1.592 -1.352 16.876) 17.005 7.331 ( -0.743 0.413 -4.972) 5.044 7.358 ( 2.014 4.337 -1.997) 5.182 7.632 ( 4.825 5.153 0.135) 7.060 8.087 ( 5.550 7.160 4.176) 9.976 8.461 ( 6.376 5.285 -3.785) 9.106 ======================= Grid point 378 (72/126) ======================= q-point: ( 0.23 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 6.064 8.054 -1.233) 10.157 1.654 ( 2.898 11.310 6.911) 13.567 2.276 ( 5.586 2.615 -8.124) 10.200 2.427 ( 7.350 7.440 -6.123) 12.119 2.835 ( 0.810 0.718 5.597) 5.701 2.914 ( -0.036 0.559 0.392) 0.683 3.127 ( -1.793 0.954 2.062) 2.894 3.631 ( 7.080 5.659 3.270) 9.636 4.089 ( 4.742 -1.110 -3.078) 5.761 6.216 ( 2.980 2.756 10.194) 10.973 7.265 ( -2.672 -3.911 -7.350) 8.744 7.483 ( 2.552 8.327 0.850) 8.751 7.782 ( 5.257 5.808 0.748) 7.869 8.273 ( 7.071 6.312 2.109) 9.710 8.618 ( 6.278 3.358 -2.908) 7.690 ======================= Grid point 379 (73/126) ======================= q-point: ( 0.31 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 2.796 7.560 -1.923) 8.287 1.788 ( 2.439 7.398 -0.931) 7.845 2.431 ( 7.351 4.063 -4.894) 9.721 2.620 ( 5.174 6.354 -2.705) 8.629 2.767 ( -3.800 -2.601 3.857) 6.007 2.921 ( 0.586 -0.982 -0.607) 1.295 3.114 ( -1.369 2.309 1.640) 3.146 3.711 ( -1.494 0.039 0.392) 1.545 4.255 ( 11.063 2.411 0.439) 11.331 6.331 ( 5.621 3.725 4.898) 8.335 7.162 ( -3.620 -4.952 -5.934) 8.535 7.607 ( 1.440 8.477 0.406) 8.608 7.925 ( 3.731 5.654 1.590) 6.959 8.453 ( 6.653 4.184 1.081) 7.933 8.751 ( 5.333 1.980 -2.874) 6.373 ======================= Grid point 380 (74/126) ======================= q-point: ( 0.38 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( -0.996 7.103 -0.110) 7.174 1.913 ( 3.266 4.684 -6.133) 8.380 2.571 ( 2.484 2.303 -3.204) 4.662 2.646 ( -1.119 -2.974 2.169) 3.848 2.761 ( -0.636 5.491 0.805) 5.586 2.966 ( 6.298 -0.256 0.002) 6.303 3.137 ( 0.420 4.406 0.316) 4.437 3.616 ( -6.739 -2.906 -0.976) 7.403 4.445 ( 7.569 -0.456 0.731) 7.618 6.474 ( 5.899 3.024 1.137) 6.726 7.041 ( -3.562 -5.265 -4.446) 7.757 7.701 ( -0.396 7.593 -0.021) 7.604 8.020 ( 0.784 4.610 2.490) 5.298 8.587 ( 4.681 1.754 0.972) 5.093 8.841 ( 3.093 0.500 -3.191) 4.472 ======================= Grid point 381 (75/126) ======================= q-point: ( 0.46 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( -1.282 5.389 -1.626) 5.773 1.980 ( -0.362 2.872 -5.624) 6.325 2.553 ( -1.592 -1.000 0.810) 2.047 2.666 ( 2.595 0.129 -1.706) 3.109 2.755 ( -4.671 3.513 2.173) 6.236 3.089 ( 5.375 -1.523 -0.413) 5.602 3.235 ( 4.850 4.356 0.852) 6.575 3.446 ( -8.092 -0.264 -2.417) 8.449 4.487 ( -0.006 -5.099 1.044) 5.205 6.570 ( 1.651 0.090 -0.654) 1.778 6.958 ( 0.429 -3.041 -3.480) 4.641 7.744 ( -2.835 6.073 -0.400) 6.714 8.043 ( -2.680 2.966 3.115) 5.068 8.649 ( 1.529 -0.602 1.216) 2.044 8.866 ( 0.021 -1.206 -3.565) 3.763 ======================= Grid point 383 (76/126) ======================= q-point: (-0.46 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( -1.787 2.303 -2.774) 4.024 1.969 ( -3.199 1.974 -4.632) 5.965 2.514 ( -2.903 -0.782 -0.136) 3.010 2.634 ( -7.419 0.798 1.337) 7.580 2.760 ( 2.957 1.179 -0.180) 3.189 3.086 ( -0.475 -6.298 -1.725) 6.547 3.235 ( -3.558 0.771 -0.678) 3.703 3.514 ( 7.012 8.431 -0.415) 10.973 4.337 ( -8.669 -8.752 2.436) 12.557 6.516 ( -4.525 -3.615 1.060) 5.888 7.012 ( 5.939 0.596 -4.556) 7.509 7.723 ( -5.431 4.297 -0.594) 6.951 7.988 ( -5.653 1.283 3.149) 6.597 8.626 ( -2.376 -2.604 1.495) 3.829 8.818 ( -2.870 -2.791 -3.829) 5.539 ======================= Grid point 384 (77/126) ======================= q-point: (-0.38 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( -4.253 -1.988 -5.975) 7.599 1.913 ( -5.219 1.303 1.448) 5.571 2.402 ( -6.969 -2.750 -2.918) 8.040 2.474 ( -11.222 1.223 -1.492) 11.387 2.820 ( 3.297 -0.641 1.813) 3.817 3.041 ( 1.893 -3.337 -2.093) 4.371 3.205 ( -1.927 1.407 0.279) 2.403 3.724 ( 6.880 6.737 -0.948) 9.676 4.013 ( -15.956 -9.928 4.594) 19.346 6.377 ( -5.828 -3.901 4.879) 8.544 7.140 ( 6.560 1.318 -6.277) 9.175 7.641 ( -7.561 2.456 -0.291) 7.955 7.877 ( -7.329 0.169 2.416) 7.719 8.511 ( -6.463 -4.078 1.788) 7.849 8.716 ( -4.694 -3.446 -3.712) 6.905 ======================= Grid point 385 (78/126) ======================= q-point: (-0.31 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( -10.228 -4.926 -1.894) 11.509 1.791 ( -9.026 -1.822 7.034) 11.588 2.253 ( -6.638 -2.007 -6.687) 9.634 2.296 ( -9.013 1.989 -7.023) 11.598 2.865 ( 2.081 -0.821 2.482) 3.342 3.015 ( -3.470 -4.573 1.460) 5.923 3.188 ( -0.971 0.451 1.128) 1.555 3.602 ( -17.245 -4.931 5.877) 18.875 3.907 ( 6.253 4.013 -3.299) 8.129 6.250 ( -4.104 -2.563 10.106) 11.205 7.261 ( 5.535 0.819 -7.831) 9.625 7.511 ( -8.535 0.715 0.597) 8.585 7.742 ( -7.497 -0.125 1.174) 7.589 8.322 ( -9.381 -4.476 2.649) 10.727 8.588 ( -5.885 -2.880 -3.507) 7.432 ======================= Grid point 386 (79/126) ======================= q-point: (-0.23 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( -12.715 -4.232 5.148) 14.355 1.545 ( -13.780 -5.054 12.114) 19.031 2.124 ( -7.220 1.880 -10.257) 12.683 2.200 ( -4.161 -0.256 -9.002) 9.921 2.678 ( -21.363 -7.339 10.726) 25.006 2.926 ( 1.146 0.606 1.271) 1.815 3.181 ( 0.122 -0.316 1.750) 1.783 3.383 ( -6.031 0.775 2.894) 6.734 4.046 ( 5.368 2.678 -6.571) 8.898 6.203 ( 1.377 -0.513 16.662) 16.727 7.348 ( 3.365 -0.177 -8.627) 9.261 7.364 ( -7.372 -0.577 1.435) 7.533 7.615 ( -6.555 0.059 0.141) 6.557 8.107 ( -9.564 -3.054 4.452) 10.982 8.446 ( -7.618 -1.577 -4.035) 8.764 ======================= Grid point 391 (80/126) ======================= q-point: ( 0.15 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 3.522 10.860 -0.699) 11.438 1.737 ( 2.855 12.457 8.084) 15.122 2.233 ( 2.736 3.911 -8.427) 9.685 2.363 ( 8.574 7.580 -7.124) 13.480 2.842 ( -0.613 1.202 4.853) 5.037 2.935 ( -0.367 3.875 1.223) 4.080 3.172 ( -1.376 1.444 1.984) 2.813 3.573 ( 7.711 10.221 4.344) 13.521 3.995 ( 2.047 -5.320 -3.943) 6.931 6.213 ( 0.828 3.281 11.070) 11.575 7.267 ( -2.536 -4.444 -7.823) 9.348 7.520 ( 4.324 8.903 1.304) 9.983 7.754 ( 4.962 6.462 0.372) 8.156 8.256 ( 3.462 8.860 2.636) 9.871 8.564 ( 3.812 4.762 -3.129) 6.855 ======================= Grid point 392 (81/126) ======================= q-point: ( 0.23 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 3.444 8.078 -5.185) 10.198 1.888 ( 0.601 10.378 4.493) 11.325 2.358 ( 5.944 5.773 -5.480) 9.934 2.590 ( 6.547 7.434 -4.061) 10.706 2.791 ( -2.081 -2.597 3.465) 4.804 2.925 ( -2.157 -0.834 -0.838) 2.460 3.169 ( -1.426 2.986 2.229) 3.990 3.741 ( 0.003 4.170 1.453) 4.416 4.070 ( 10.384 -0.226 -0.207) 10.389 6.292 ( 3.238 4.462 6.085) 8.211 7.165 ( -3.099 -5.778 -6.473) 9.213 7.684 ( 2.369 10.693 1.219) 11.020 7.913 ( 4.979 6.631 0.660) 8.318 8.403 ( 4.192 6.044 1.693) 7.548 8.679 ( 4.724 2.701 -2.888) 6.160 ======================= Grid point 393 (82/126) ======================= q-point: ( 0.31 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 3.293 6.782 -5.812) 9.519 1.973 ( -1.940 8.919 1.600) 9.266 2.541 ( 5.975 6.557 -3.660) 9.597 2.637 ( -2.222 -3.974 1.691) 4.857 2.821 ( 1.822 6.861 -0.498) 7.116 2.885 ( 0.951 -2.227 -0.841) 2.564 3.184 ( -0.768 3.873 1.673) 4.289 3.702 ( -4.955 -0.370 -0.473) 4.991 4.269 ( 10.367 -1.248 0.561) 10.457 6.410 ( 4.833 3.935 2.225) 6.617 7.040 ( -3.430 -6.793 -5.060) 9.139 7.815 ( -0.546 11.147 0.906) 11.197 8.053 ( 2.665 6.417 1.365) 7.081 8.523 ( 4.191 2.401 1.727) 5.130 8.780 ( 4.158 1.005 -3.114) 5.291 ======================= Grid point 394 (83/126) ======================= q-point: ( 0.38 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( -2.625 6.592 -1.731) 7.303 2.026 ( 0.305 6.708 -3.185) 7.432 2.556 ( -1.017 -3.890 1.579) 4.320 2.648 ( 0.462 3.344 -3.305) 4.724 2.878 ( -2.822 5.263 1.102) 6.073 2.958 ( 7.253 -0.260 0.009) 7.258 3.220 ( 0.997 2.231 0.900) 2.604 3.592 ( -7.141 1.988 -1.890) 7.650 4.376 ( 5.456 -6.023 0.414) 8.137 6.528 ( 3.894 2.304 -0.366) 4.539 6.919 ( -1.574 -6.290 -3.753) 7.492 7.890 ( -3.466 10.182 0.472) 10.766 8.128 ( -1.361 5.459 2.146) 6.022 8.598 ( 3.147 -0.833 2.089) 3.868 8.838 ( 1.848 -0.634 -3.449) 3.964 ======================= Grid point 395 (84/126) ======================= q-point: (-0.54 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( -4.232 3.719 -2.916) 6.344 2.063 ( -2.958 5.055 -2.320) 6.299 2.535 ( 0.763 -0.894 1.323) 1.770 2.672 ( 0.356 0.648 -2.745) 2.843 2.843 ( -6.081 4.494 1.211) 7.657 3.020 ( 1.107 -5.193 -0.645) 5.348 3.255 ( 1.417 -0.405 0.873) 1.712 3.556 ( -1.558 8.955 -2.086) 9.326 4.335 ( -1.411 -9.011 1.066) 9.183 6.548 ( -2.451 -1.943 -0.441) 3.159 6.904 ( 5.169 -1.998 -3.729) 6.679 7.898 ( -6.325 8.337 0.216) 10.467 8.114 ( -5.207 3.453 2.449) 6.710 8.614 ( 0.641 -2.666 2.311) 3.586 8.829 ( -1.246 -2.149 -3.741) 4.491 ======================= Grid point 396 (85/126) ======================= q-point: (-0.46 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.935 ( -4.999 0.212 -5.402) 7.363 2.033 ( -5.224 3.205 0.447) 6.145 2.502 ( -5.531 -0.414 -1.006) 5.637 2.658 ( -3.584 0.578 -1.005) 3.767 2.783 ( -3.023 1.634 0.544) 3.479 2.964 ( 1.518 -4.999 -1.977) 5.586 3.250 ( -1.643 0.179 0.835) 1.851 3.690 ( 4.772 7.978 -0.979) 9.348 4.149 ( -9.112 -8.096 2.501) 12.443 6.439 ( -5.399 -3.355 2.182) 6.721 7.021 ( 7.623 0.350 -5.150) 9.206 7.834 ( -8.917 5.646 0.428) 10.563 8.023 ( -7.515 1.479 1.940) 7.901 8.561 ( -3.227 -3.291 2.238) 5.124 8.757 ( -3.595 -2.593 -3.761) 5.814 ======================= Grid point 397 (86/126) ======================= q-point: (-0.38 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( -7.498 -2.458 -5.495) 9.615 1.935 ( -7.935 0.094 4.250) 9.002 2.353 ( -7.893 -1.617 -4.690) 9.323 2.532 ( -11.545 3.524 -3.952) 12.701 2.801 ( 3.463 -0.778 2.614) 4.408 2.975 ( 2.530 -3.070 -1.077) 4.122 3.211 ( -1.921 -0.974 1.579) 2.670 3.814 ( -2.797 -3.831 1.211) 4.896 3.901 ( -7.199 5.585 1.201) 9.190 6.310 ( -5.396 -2.301 6.069) 8.441 7.157 ( 6.793 0.516 -6.614) 9.495 7.699 ( -10.403 2.007 1.008) 10.643 7.891 ( -8.276 0.919 0.942) 8.380 8.433 ( -7.227 -3.112 2.019) 8.124 8.661 ( -4.783 -1.203 -3.292) 5.929 ======================= Grid point 405 (87/126) ======================= q-point: ( 0.23 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( 3.009 6.593 -5.613) 9.167 2.060 ( 1.955 6.222 2.148) 6.867 2.505 ( 5.291 7.042 -2.423) 9.135 2.648 ( -1.935 -1.398 -0.204) 2.396 2.824 ( 5.084 5.829 -0.618) 7.759 2.889 ( -3.554 -1.925 -1.572) 4.337 3.233 ( -0.592 2.610 1.882) 3.272 3.773 ( -2.104 -0.981 -0.356) 2.348 4.097 ( 7.181 2.802 1.116) 7.788 6.394 ( 2.173 5.359 2.652) 6.362 7.030 ( -3.586 -7.190 -5.321) 9.637 7.901 ( 4.727 9.717 1.646) 10.930 8.044 ( 4.736 5.936 0.502) 7.610 8.509 ( 0.800 3.889 2.365) 4.622 8.735 ( 2.472 2.797 -3.342) 5.010 ======================= Grid point 406 (88/126) ======================= q-point: ( 0.31 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 2.961 7.144 -4.242) 8.821 2.128 ( -1.143 5.899 0.912) 6.078 2.526 ( -2.013 -5.974 0.821) 6.358 2.700 ( 1.767 7.766 -2.341) 8.301 2.840 ( 2.166 -1.878 -0.632) 2.936 2.955 ( 1.711 5.543 -0.615) 5.834 3.235 ( -1.029 0.145 1.604) 1.911 3.732 ( -4.094 4.148 -1.107) 5.932 4.201 ( 5.958 -5.192 0.002) 7.903 6.495 ( 3.292 4.461 0.051) 5.544 6.889 ( -3.175 -7.599 -4.070) 9.187 8.046 ( -0.664 10.748 1.427) 10.863 8.174 ( 2.961 4.970 0.818) 5.843 8.542 ( 1.261 -0.712 3.106) 3.427 8.798 ( 2.223 0.855 -3.414) 4.163 ======================= Grid point 407 (89/126) ======================= q-point: ( 0.38 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.126 ( -4.336 5.212 -2.456) 7.211 2.160 ( -1.274 5.353 -0.468) 5.522 2.462 ( 2.722 -4.855 0.163) 5.568 2.727 ( -2.978 4.038 -1.890) 5.362 2.912 ( 3.112 -2.065 0.543) 3.774 2.996 ( -2.143 3.336 -0.436) 3.989 3.215 ( 1.112 -1.508 0.957) 2.104 3.717 ( -5.205 9.059 -1.828) 10.607 4.212 ( 3.953 -9.254 -0.037) 10.063 6.572 ( -0.404 1.957 -1.307) 2.388 6.797 ( 2.292 -5.067 -3.199) 6.415 8.098 ( -5.042 9.399 0.868) 10.701 8.225 ( -2.610 3.402 1.418) 4.516 8.552 ( 2.455 -3.290 3.510) 5.401 8.822 ( 0.190 -0.743 -3.510) 3.593 ======================= Grid point 409 (90/126) ======================= q-point: (-0.54 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( -6.974 1.523 -3.741) 8.059 2.148 ( -4.123 2.164 0.228) 4.662 2.517 ( 4.778 -0.485 0.986) 4.903 2.695 ( -4.954 1.535 -2.191) 5.630 2.880 ( 0.012 -4.148 -0.917) 4.248 2.942 ( -6.115 1.347 -0.631) 6.294 3.250 ( 1.739 -0.340 1.362) 2.235 3.735 ( -1.659 6.397 -1.345) 6.744 4.164 ( -0.527 -5.403 0.576) 5.459 6.507 ( -5.169 -1.593 0.020) 5.409 6.880 ( 7.993 -0.288 -4.066) 8.973 8.056 ( -8.733 5.664 1.203) 10.478 8.159 ( -6.167 0.543 1.121) 6.292 8.555 ( 0.622 -2.417 3.213) 4.068 8.792 ( -2.269 -0.984 -3.617) 4.382 ======================= Grid point 420 (91/126) ======================= q-point: ( 0.31 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.195 ( 3.373 4.298 -0.422) 5.480 2.221 ( 1.544 4.496 -1.391) 4.953 2.392 ( -3.700 -6.477 -0.735) 7.496 2.815 ( 4.796 -0.190 -0.314) 4.810 2.834 ( -3.162 3.860 -0.434) 5.009 3.036 ( 1.405 2.045 -0.856) 2.624 3.197 ( -1.394 -2.361 0.882) 2.880 3.863 ( 3.634 7.028 -1.247) 8.010 4.071 ( -2.988 -6.472 -0.606) 7.155 6.595 ( 2.587 4.994 -1.592) 5.845 6.740 ( -3.414 -6.385 -3.011) 7.842 8.231 ( 1.955 5.979 1.222) 6.408 8.246 ( 2.817 2.034 0.382) 3.495 8.500 ( -1.731 -2.605 4.495) 5.476 8.814 ( 0.358 0.504 -3.376) 3.432 ======================= Grid point 543 (92/126) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 0.000 -0.000 13.641) 13.641 1.284 ( 0.000 0.000 13.641) 13.641 1.752 ( 0.000 -0.000 -10.202) 10.202 1.752 ( -0.000 -0.000 -10.202) 10.202 2.170 ( 0.000 -0.000 17.216) 17.216 3.036 ( -0.000 -0.000 -3.672) 3.672 3.235 ( 0.000 -0.000 1.022) 1.022 3.235 ( 0.000 0.000 1.022) 1.022 4.000 ( -0.000 -0.000 -7.379) 7.379 7.188 ( 0.000 -0.000 1.587) 1.587 7.188 ( -0.000 0.000 1.587) 1.587 7.412 ( 0.000 0.000 -0.436) 0.436 7.412 ( 0.000 0.000 -0.436) 0.436 7.594 ( 0.000 0.000 2.018) 2.018 7.984 ( 0.000 -0.000 2.056) 2.056 ======================= Grid point 544 (93/126) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 5.071 2.928 14.872) 15.983 1.405 ( 6.410 3.701 11.889) 14.004 1.775 ( 3.235 1.868 -9.418) 10.131 1.818 ( 3.962 2.287 -11.600) 12.469 2.276 ( 9.191 5.307 14.636) 18.079 3.007 ( -1.738 -1.003 -2.671) 3.341 3.223 ( -0.903 -0.521 1.204) 1.593 3.285 ( 3.802 2.195 0.789) 4.461 3.989 ( -0.872 -0.503 -7.096) 7.167 6.970 ( -17.678 -10.206 11.345) 23.354 7.213 ( 2.070 1.195 1.545) 2.847 7.227 ( -1.051 -0.607 -5.800) 5.925 7.445 ( 2.784 1.607 -0.463) 3.248 7.938 ( 12.647 7.302 1.049) 14.641 8.011 ( 4.384 2.531 -0.484) 5.085 ======================= Grid point 545 (94/126) ======================= q-point: ( 0.15 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 8.063 4.655 14.299) 17.063 1.519 ( 3.121 1.802 9.550) 10.207 1.888 ( 5.942 3.431 -8.494) 10.919 1.941 ( 6.469 3.735 -11.996) 14.132 2.582 ( 14.651 8.459 9.863) 19.583 2.980 ( -0.350 -0.202 -1.157) 1.226 3.196 ( -1.292 -0.746 1.347) 2.011 3.401 ( 5.910 3.412 0.524) 6.844 3.965 ( -0.927 -0.535 -6.596) 6.682 6.611 ( -11.470 -6.622 11.045) 17.245 7.212 ( -0.882 -0.509 -5.447) 5.542 7.283 ( 3.729 2.153 1.357) 4.515 7.542 ( 5.183 2.993 -0.529) 6.009 8.069 ( 5.070 2.927 3.503) 6.822 8.262 ( 10.384 5.995 -3.296) 12.435 ======================= Grid point 546 (95/126) ======================= q-point: ( 0.23 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 2.271 1.311 4.582) 5.280 1.666 ( 5.602 3.234 10.784) 12.575 2.052 ( 7.883 4.551 -5.436) 10.602 2.135 ( 9.828 5.674 -9.515) 14.810 2.858 ( 6.854 3.957 4.610) 9.159 2.973 ( -0.886 -0.512 1.776) 2.050 3.165 ( -1.242 -0.717 1.610) 2.156 3.583 ( 9.148 5.281 1.678) 10.695 3.963 ( 1.565 0.903 -7.152) 7.377 6.431 ( -3.903 -2.253 8.543) 9.659 7.178 ( -1.962 -1.133 -5.247) 5.715 7.385 ( 4.694 2.710 1.125) 5.536 7.684 ( 6.567 3.792 -0.553) 7.603 8.220 ( 7.339 4.237 3.072) 9.014 8.475 ( 7.725 4.460 -2.833) 9.359 ======================= Grid point 547 (96/126) ======================= q-point: ( 0.31 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 3.707 2.140 0.794) 4.353 1.756 ( 2.278 1.315 6.048) 6.595 2.259 ( 9.144 5.279 -2.739) 10.908 2.387 ( 10.720 6.189 -5.821) 13.679 2.900 ( -3.603 -2.080 1.020) 4.283 2.941 ( 0.033 0.019 3.646) 3.647 3.138 ( -1.052 -0.607 1.992) 2.333 3.723 ( 0.749 0.432 1.501) 1.732 4.110 ( 10.854 6.266 -5.958) 13.877 6.405 ( 1.262 0.729 5.561) 5.748 7.118 ( -3.071 -1.773 -4.486) 5.719 7.499 ( 4.727 2.729 0.849) 5.524 7.842 ( 6.399 3.694 -0.323) 7.395 8.401 ( 7.542 4.354 2.707) 9.119 8.636 ( 5.832 3.367 -2.832) 7.306 ======================= Grid point 548 (97/126) ======================= q-point: ( 0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( 4.617 2.666 -1.278) 5.483 1.789 ( 0.796 0.460 2.683) 2.836 2.456 ( 6.443 3.720 -1.588) 7.607 2.615 ( 7.850 4.532 -3.294) 9.644 2.781 ( -5.369 -3.100 2.601) 6.723 2.974 ( 3.695 2.133 2.152) 4.779 3.115 ( -0.780 -0.450 1.983) 2.178 3.655 ( -5.660 -3.268 -1.574) 6.723 4.374 ( 9.658 5.576 -2.770) 11.491 6.468 ( 3.510 2.026 2.933) 5.002 7.034 ( -3.818 -2.204 -3.493) 5.625 7.600 ( 3.627 2.094 0.503) 4.218 7.975 ( 4.557 2.631 0.234) 5.267 8.564 ( 5.859 3.382 2.458) 7.197 8.750 ( 3.637 2.100 -3.014) 5.169 ======================= Grid point 549 (98/126) ======================= q-point: ( 0.46 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( 0.680 0.393 0.167) 0.803 1.841 ( 2.511 1.450 -2.491) 3.823 2.543 ( 1.194 0.689 -1.397) 1.963 2.681 ( -2.136 -1.233 1.479) 2.876 2.737 ( 2.040 1.178 -0.363) 2.383 3.107 ( 0.295 0.170 0.482) 0.590 3.142 ( 9.666 5.581 3.362) 11.657 3.472 ( -9.391 -5.422 -3.185) 11.302 4.529 ( 2.961 1.709 -0.739) 3.498 6.548 ( 2.614 1.509 0.667) 3.091 6.952 ( -2.576 -1.487 -2.201) 3.701 7.663 ( 1.496 0.864 0.067) 1.729 8.048 ( 1.458 0.842 0.986) 1.952 8.668 ( 2.722 1.572 2.052) 3.754 8.804 ( 0.861 0.497 -3.033) 3.192 ======================= Grid point 550 (99/126) ======================= q-point: (-0.46 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( 0.992 0.573 -1.746) 2.088 1.852 ( -1.515 -0.875 -3.485) 3.900 2.533 ( -1.656 -0.956 -0.174) 1.920 2.704 ( 3.598 2.078 -0.930) 4.258 2.707 ( -4.332 -2.501 2.435) 5.563 3.128 ( 1.208 0.697 -1.426) 1.994 3.215 ( -9.586 -5.535 -3.630) 11.649 3.402 ( 9.715 5.609 3.298) 11.692 4.506 ( -4.944 -2.855 1.483) 5.899 6.563 ( -1.552 -0.896 -0.675) 1.915 6.940 ( 1.773 1.023 -1.154) 2.350 7.668 ( -1.097 -0.633 -0.414) 1.332 8.041 ( -2.038 -1.176 1.678) 2.890 8.686 ( -1.351 -0.780 1.001) 1.853 8.791 ( -1.884 -1.088 -2.381) 3.225 ======================= Grid point 551 (100/126) ======================= q-point: (-0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( -3.460 -1.998 -4.798) 6.243 1.848 ( 0.765 0.442 -2.821) 2.956 2.447 ( -6.259 -3.614 -0.437) 7.241 2.546 ( -8.940 -5.162 3.199) 10.807 2.814 ( 4.749 2.742 -0.691) 5.527 3.035 ( -3.966 -2.290 -3.813) 5.959 3.153 ( 0.818 0.472 -1.637) 1.890 3.618 ( 7.753 4.476 1.835) 9.138 4.299 ( -12.156 -7.018 4.441) 14.722 6.497 ( -3.299 -1.905 0.414) 3.832 7.014 ( 3.860 2.228 -1.861) 4.830 7.614 ( -3.349 -1.934 -0.788) 3.947 7.956 ( -4.922 -2.841 2.047) 6.040 8.604 ( -5.363 -3.096 -0.495) 6.213 8.720 ( -3.952 -2.282 -1.061) 4.685 ======================= Grid point 552 (101/126) ======================= q-point: (-0.31 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( -3.748 -2.164 -4.383) 6.159 1.854 ( -0.375 -0.216 -2.684) 2.719 2.250 ( -9.125 -5.268 -1.679) 10.670 2.292 ( -12.134 -7.005 2.690) 14.267 2.895 ( 1.890 1.091 0.928) 2.371 3.024 ( 1.334 0.770 -3.833) 4.131 3.169 ( 0.570 0.329 -1.001) 1.198 3.750 ( 1.732 1.000 -1.175) 2.319 3.965 ( -13.489 -7.788 7.909) 17.468 6.433 ( -1.509 -0.871 3.159) 3.608 7.104 ( 3.481 2.010 -3.468) 5.308 7.516 ( -4.672 -2.697 -0.817) 5.456 7.818 ( -6.407 -3.699 1.909) 7.641 8.444 ( -7.768 -4.485 -0.676) 8.995 8.605 ( -5.671 -3.274 -0.573) 6.573 ======================= Grid point 553 (102/126) ======================= q-point: (-0.23 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( -4.514 -2.606 1.715) 5.487 1.825 ( -2.219 -1.281 0.659) 2.646 1.985 ( -13.078 -7.551 -0.346) 15.106 2.059 ( -6.461 -3.730 -5.816) 9.460 2.902 ( -2.756 -1.591 -0.064) 3.183 2.993 ( -4.861 -2.806 0.671) 5.653 3.185 ( 0.801 0.462 -0.285) 0.968 3.541 ( -11.291 -6.519 6.162) 14.420 3.898 ( 2.391 1.380 -1.725) 3.256 6.448 ( 3.180 1.836 7.097) 7.990 7.177 ( 2.680 1.547 -5.383) 6.210 7.400 ( -4.887 -2.822 -0.321) 5.652 7.665 ( -6.246 -3.606 1.249) 7.319 8.252 ( -8.002 -4.620 0.621) 9.261 8.451 ( -7.367 -4.254 -1.091) 8.577 ======================= Grid point 554 (103/126) ======================= q-point: (-0.15 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( -5.585 -3.225 10.350) 12.195 1.654 ( -11.818 -6.823 11.402) 17.782 1.793 ( -2.781 -1.606 -10.140) 10.636 1.937 ( -4.308 -2.487 -10.639) 11.745 2.618 ( -16.795 -9.697 7.430) 20.768 2.954 ( 0.799 0.461 0.683) 1.148 3.207 ( 0.997 0.576 0.283) 1.186 3.373 ( -4.434 -2.560 2.964) 5.916 3.952 ( 1.932 1.116 -5.319) 5.768 6.607 ( 10.544 6.088 11.153) 16.512 7.230 ( 1.640 0.947 -6.949) 7.202 7.292 ( -4.026 -2.324 0.539) 4.680 7.531 ( -4.785 -2.763 0.369) 5.538 8.082 ( -5.888 -3.399 2.678) 7.307 8.247 ( -9.952 -5.746 -2.353) 11.730 ======================= Grid point 555 (104/126) ======================= q-point: (-0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( -5.494 -3.172 14.328) 15.670 1.406 ( -8.250 -4.763 11.322) 14.797 1.747 ( -1.002 -0.578 -8.819) 8.894 1.833 ( -4.489 -2.592 -11.690) 12.788 2.280 ( -9.738 -5.622 14.450) 18.310 2.999 ( 2.492 1.439 -2.056) 3.536 3.228 ( 0.682 0.394 0.715) 1.064 3.279 ( -3.362 -1.941 1.340) 4.107 3.988 ( 1.036 0.598 -6.967) 7.069 6.950 ( 17.463 10.083 11.863) 23.396 7.216 ( -2.262 -1.306 1.277) 2.908 7.254 ( 0.878 0.507 -7.073) 7.145 7.443 ( -2.582 -1.491 -0.241) 2.991 7.930 ( -12.604 -7.277 1.612) 14.643 8.014 ( -4.332 -2.501 -0.500) 5.027 ======================= Grid point 557 (105/126) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 3.153 5.904 12.497) 14.176 1.546 ( 2.302 10.785 11.698) 16.076 1.815 ( 5.265 2.798 -9.510) 11.224 1.905 ( 2.398 4.750 -11.521) 12.691 2.499 ( 7.877 15.591 10.388) 20.324 2.971 ( 0.068 -1.743 -0.859) 1.945 3.215 ( -0.782 -0.472 0.914) 1.292 3.350 ( 3.311 3.942 1.403) 5.336 3.967 ( -0.554 -1.610 -6.307) 6.532 6.684 ( -7.308 -13.465 11.653) 19.248 7.221 ( -1.369 -0.742 -6.190) 6.382 7.276 ( 2.045 4.419 1.073) 4.986 7.508 ( 2.882 4.368 -0.241) 5.239 8.042 ( 2.313 4.712 3.399) 6.253 8.184 ( 6.689 10.591 -3.105) 12.906 ======================= Grid point 558 (106/126) ======================= q-point: ( 0.15 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 2.678 2.586 6.363) 7.371 1.696 ( 1.333 11.140 11.856) 16.323 1.972 ( 6.520 4.982 -7.041) 10.812 2.040 ( 7.758 6.148 -10.751) 14.614 2.796 ( 7.318 10.453 6.097) 14.142 2.964 ( 0.370 -1.379 0.344) 1.469 3.191 ( -1.565 0.183 1.340) 2.069 3.490 ( 7.380 5.903 1.684) 9.599 3.944 ( 0.216 -1.535 -5.996) 6.193 6.473 ( -4.822 -5.596 9.330) 11.900 7.185 ( -1.164 -2.022 -5.508) 5.981 7.378 ( 2.717 6.721 1.062) 7.326 7.630 ( 4.927 5.453 -0.346) 7.358 8.159 ( 4.812 5.757 2.763) 7.996 8.393 ( 6.850 6.209 -2.591) 9.601 ======================= Grid point 559 (107/126) ======================= q-point: ( 0.23 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 2.752 2.942 1.479) 4.291 1.803 ( -0.736 8.439 7.218) 11.130 2.151 ( 8.266 5.156 -3.603) 10.387 2.292 ( 9.785 9.622 -6.835) 15.331 2.916 ( -0.445 0.114 -0.139) 0.480 2.938 ( -0.416 -1.976 4.407) 4.847 3.169 ( -1.646 1.225 1.906) 2.801 3.698 ( 5.201 5.421 3.241) 8.182 3.985 ( 6.986 1.405 -6.901) 9.919 6.397 ( -0.362 -0.823 6.448) 6.510 7.133 ( -1.775 -3.056 -4.695) 5.876 7.502 ( 2.188 8.282 0.890) 8.613 7.786 ( 5.655 5.987 -0.366) 8.244 8.322 ( 6.524 5.505 2.548) 8.909 8.560 ( 6.243 3.639 -2.576) 7.671 ======================= Grid point 560 (108/126) ======================= q-point: ( 0.31 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 3.808 4.363 -0.954) 5.869 1.851 ( -2.470 6.923 3.688) 8.223 2.364 ( 8.584 5.250 -1.758) 10.215 2.549 ( 7.580 8.786 -3.947) 12.257 2.830 ( -4.156 -4.148 2.068) 6.225 2.928 ( 1.057 -1.549 1.554) 2.436 3.157 ( -1.874 2.426 2.268) 3.813 3.716 ( -3.775 -0.988 0.028) 3.902 4.219 ( 12.576 3.808 -3.742) 13.662 6.425 ( 2.841 1.209 3.818) 4.910 7.057 ( -2.609 -4.065 -3.813) 6.154 7.619 ( 0.981 8.568 0.668) 8.649 7.941 ( 4.468 5.796 -0.061) 7.319 8.491 ( 6.375 4.247 2.565) 8.079 8.690 ( 5.065 1.853 -2.894) 6.120 ======================= Grid point 561 (109/126) ======================= q-point: ( 0.38 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( 2.977 4.800 -2.214) 6.066 1.867 ( -3.042 6.250 1.393) 7.089 2.519 ( 3.266 2.920 -1.537) 4.643 2.681 ( -0.344 -2.773 0.834) 2.916 2.758 ( -0.016 5.104 -0.678) 5.149 2.989 ( 7.145 -0.409 2.114) 7.462 3.162 ( -0.712 4.430 1.964) 4.898 3.583 ( -8.096 -3.388 -2.235) 9.057 4.434 ( 8.358 -0.041 -1.641) 8.518 6.503 ( 3.763 1.397 1.598) 4.321 6.964 ( -2.417 -4.470 -2.799) 5.802 7.705 ( -0.915 7.725 0.340) 7.786 8.052 ( 1.617 4.700 0.555) 5.002 8.624 ( 4.383 2.351 2.555) 5.592 8.773 ( 2.887 0.191 -3.206) 4.318 ======================= Grid point 562 (110/126) ======================= q-point: ( 0.46 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( -2.722 4.314 -0.651) 5.142 1.890 ( -1.009 4.561 -2.742) 5.417 2.550 ( -1.047 0.436 -0.510) 1.243 2.649 ( 2.343 -1.834 -0.151) 2.979 2.790 ( -3.528 3.606 1.044) 5.152 3.085 ( 2.935 -1.836 -0.075) 3.462 3.263 ( 4.258 2.718 1.520) 5.275 3.397 ( -6.775 1.075 -1.989) 7.142 4.499 ( 1.420 -4.550 0.242) 4.772 6.560 ( 1.040 -0.361 -0.275) 1.135 6.905 ( 0.925 -2.773 -1.515) 3.293 7.740 ( -3.381 6.265 -0.068) 7.120 8.088 ( -2.023 2.864 1.254) 3.724 8.686 ( 0.964 0.145 2.108) 2.322 8.793 ( 0.076 -1.542 -3.136) 3.495 ======================= Grid point 564 (111/126) ======================= q-point: (-0.46 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( -4.046 0.017 -3.269) 5.201 1.905 ( -2.634 5.750 -2.335) 6.742 2.508 ( -3.896 -1.222 -0.170) 4.086 2.669 ( -4.728 -1.095 1.723) 5.150 2.753 ( 1.660 2.238 -0.271) 2.800 3.040 ( -2.410 -6.797 -2.673) 7.691 3.205 ( -3.585 2.412 -2.103) 4.805 3.535 ( 7.634 6.969 2.196) 10.568 4.389 ( -6.307 -8.071 2.611) 10.570 6.525 ( -2.483 -2.541 -0.338) 3.569 6.948 ( 4.735 -0.098 -1.389) 4.936 7.713 ( -5.870 4.700 -0.446) 7.533 8.040 ( -5.384 0.815 1.746) 5.718 8.656 ( -3.315 -2.086 0.622) 3.966 8.749 ( -2.236 -2.846 -1.972) 4.122 ======================= Grid point 565 (112/126) ======================= q-point: (-0.38 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( -4.368 -1.600 -4.656) 6.581 1.911 ( -2.993 4.638 -1.871) 5.828 2.359 ( -8.929 -4.333 -1.159) 9.992 2.482 ( -12.967 -1.367 2.259) 13.233 2.843 ( 4.496 0.229 0.456) 4.525 2.982 ( 2.124 -2.229 -3.363) 4.560 3.194 ( -1.469 2.456 -1.312) 3.148 3.715 ( 5.134 4.970 -0.031) 7.146 4.121 ( -12.852 -9.546 5.668) 16.983 6.451 ( -2.318 -2.339 1.638) 3.678 7.042 ( 4.935 0.620 -2.613) 5.619 7.632 ( -7.658 3.253 -0.593) 8.342 7.922 ( -7.528 -0.776 1.787) 7.776 8.532 ( -6.771 -3.721 -0.558) 7.746 8.660 ( -4.131 -3.249 -0.785) 5.313 ======================= Grid point 566 (113/126) ======================= q-point: (-0.31 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( -4.132 -2.325 -2.355) 5.294 1.887 ( -3.940 2.312 0.550) 4.601 2.152 ( -8.442 -3.953 -3.408) 9.925 2.203 ( -15.835 -1.684 0.110) 15.925 2.901 ( 1.829 0.096 1.271) 2.229 3.006 ( 0.646 -2.365 -2.148) 3.259 3.194 ( -0.670 1.443 -0.506) 1.670 3.722 ( -13.768 -3.685 3.246) 14.617 3.869 ( 1.047 -0.516 1.736) 2.092 6.415 ( 0.728 -0.851 4.862) 4.989 7.127 ( 3.883 0.392 -4.275) 5.788 7.514 ( -8.186 1.792 -0.292) 8.385 7.769 ( -8.012 -1.317 1.278) 8.220 8.354 ( -8.272 -3.919 0.006) 9.153 8.537 ( -6.119 -2.876 -0.842) 6.813 ======================= Grid point 567 (114/126) ======================= q-point: (-0.23 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( -4.663 -1.975 5.071) 7.167 1.791 ( -8.497 -3.666 11.492) 14.755 1.918 ( -11.622 1.257 -9.287) 14.929 2.007 ( -6.062 -0.824 -8.798) 10.716 2.831 ( -12.610 -4.082 3.181) 13.630 2.952 ( -0.161 -0.364 1.259) 1.320 3.202 ( 0.364 0.600 0.271) 0.753 3.462 ( -8.855 -1.143 4.200) 9.867 3.923 ( 2.385 1.062 -4.150) 4.903 6.478 ( 6.819 0.815 8.832) 11.187 7.188 ( 2.834 -0.182 -5.848) 6.502 7.386 ( -7.180 0.368 0.417) 7.202 7.621 ( -7.075 -0.752 0.437) 7.128 8.174 ( -7.693 -2.570 1.675) 8.282 8.381 ( -8.698 -1.819 -1.747) 9.057 ======================= Grid point 572 (115/126) ======================= q-point: ( 0.15 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 1.296 4.541 0.185) 4.725 1.896 ( 1.260 7.219 6.408) 9.735 2.098 ( 4.077 7.441 -4.183) 9.460 2.223 ( 10.048 11.688 -5.707) 16.436 2.915 ( -0.031 -2.466 2.367) 3.419 2.947 ( -1.641 2.447 -0.145) 2.950 3.203 ( -0.349 1.049 0.971) 1.471 3.673 ( 6.626 11.897 4.634) 14.385 3.900 ( 1.696 -2.809 -4.506) 5.574 6.401 ( -1.348 -1.347 6.135) 6.425 7.130 ( -1.724 -3.273 -4.656) 5.946 7.541 ( 4.544 8.590 0.625) 9.738 7.759 ( 4.593 6.939 0.144) 8.323 8.300 ( 3.324 7.651 1.401) 8.459 8.510 ( 3.794 5.177 -1.732) 6.648 ======================= Grid point 573 (116/126) ======================= q-point: ( 0.23 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 2.796 5.730 -1.738) 6.608 1.973 ( -1.254 7.455 3.382) 8.281 2.280 ( 7.452 7.666 -1.996) 10.876 2.511 ( 8.150 10.695 -3.342) 13.856 2.845 ( -2.626 -4.378 1.546) 5.334 2.915 ( -1.717 -2.073 0.203) 2.700 3.212 ( -0.927 2.630 1.740) 3.287 3.780 ( -3.147 1.964 2.200) 4.312 4.030 ( 11.691 3.149 -3.467) 12.594 6.400 ( 1.160 1.125 3.821) 4.149 7.054 ( -2.325 -4.636 -3.721) 6.383 7.705 ( 2.123 10.947 0.776) 11.178 7.920 ( 5.247 6.648 -0.089) 8.469 8.442 ( 4.462 6.061 2.009) 7.790 8.623 ( 4.345 2.514 -2.373) 5.553 ======================= Grid point 574 (117/126) ======================= q-point: ( 0.31 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( 3.382 7.011 -2.204) 8.090 2.009 ( -3.338 7.746 1.720) 8.608 2.490 ( 5.901 7.179 -1.351) 9.391 2.656 ( -0.092 -2.277 0.182) 2.286 2.806 ( 1.184 5.234 -0.796) 5.425 2.885 ( 2.441 -2.313 0.909) 3.483 3.223 ( -1.234 3.474 1.969) 4.180 3.693 ( -6.606 -0.758 -0.495) 6.668 4.253 ( 10.530 -0.719 -1.951) 10.734 6.455 ( 3.049 1.747 1.950) 4.019 6.954 ( -2.617 -5.824 -2.946) 7.032 7.831 ( -1.138 11.480 0.635) 11.554 8.069 ( 3.513 6.248 0.141) 7.169 8.572 ( 4.240 3.444 2.980) 6.223 8.713 ( 3.831 0.465 -3.301) 5.078 ======================= Grid point 575 (118/126) ======================= q-point: ( 0.38 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( 0.345 6.402 -2.284) 6.806 2.021 ( -4.095 7.881 0.484) 8.894 2.584 ( -0.537 -5.046 1.267) 5.230 2.593 ( -0.069 3.873 -1.969) 4.346 2.887 ( -1.177 5.942 -0.297) 6.065 2.973 ( 7.282 -1.126 1.392) 7.499 3.244 ( 0.446 1.891 1.276) 2.324 3.554 ( -8.272 2.165 -1.722) 8.722 4.372 ( 6.331 -5.813 -0.714) 8.624 6.528 ( 2.627 1.083 0.325) 2.860 6.858 ( -0.706 -5.561 -2.014) 5.956 7.898 ( -4.042 10.467 0.327) 11.225 8.157 ( -0.483 5.157 0.685) 5.225 8.656 ( 2.678 0.516 3.570) 4.493 8.761 ( 1.713 -1.167 -4.003) 4.508 ======================= Grid point 576 (119/126) ======================= q-point: (-0.54 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( -5.464 2.973 -2.061) 6.553 2.035 ( -3.614 7.449 -0.920) 8.331 2.560 ( -0.280 -0.386 1.288) 1.373 2.620 ( 1.950 0.158 -2.250) 2.982 2.869 ( -5.886 3.591 1.277) 7.012 3.002 ( -0.815 -6.155 -1.254) 6.335 3.261 ( -0.024 -0.045 -0.322) 0.326 3.534 ( 0.506 9.255 0.034) 9.269 4.355 ( 0.267 -8.916 0.932) 8.969 6.537 ( -1.483 -1.581 -0.567) 2.240 6.850 ( 4.582 -2.294 -1.296) 5.285 7.901 ( -6.782 8.807 0.040) 11.116 8.152 ( -4.668 2.838 1.187) 5.590 8.673 ( -0.359 -1.489 3.266) 3.607 8.747 ( -0.989 -2.540 -4.011) 4.849 ======================= Grid point 577 (120/126) ======================= q-point: (-0.46 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( -6.741 0.231 -3.273) 7.497 2.034 ( -4.158 5.639 -0.622) 7.034 2.484 ( -8.265 -1.196 -0.559) 8.369 2.652 ( -1.965 -0.651 0.249) 2.085 2.793 ( -2.663 1.560 0.519) 3.130 2.918 ( 0.832 -4.474 -2.247) 5.075 3.252 ( -1.912 1.697 -0.699) 2.650 3.684 ( 4.761 7.131 0.241) 8.578 4.203 ( -6.675 -8.875 2.784) 11.448 6.471 ( -2.780 -2.360 0.583) 3.692 6.943 ( 6.283 -0.204 -2.021) 6.604 7.838 ( -9.171 6.604 -0.066) 11.301 8.057 ( -7.450 0.294 1.287) 7.566 8.605 ( -4.821 -2.609 1.215) 5.615 8.687 ( -2.445 -2.603 -2.196) 4.192 ======================= Grid point 578 (121/126) ======================= q-point: (-0.38 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( -5.803 -1.146 -3.392) 6.819 1.997 ( -4.943 2.552 1.295) 5.711 2.283 ( -10.282 -2.694 -2.133) 10.841 2.480 ( -14.424 0.989 -0.663) 14.473 2.842 ( 4.492 0.074 1.422) 4.712 2.942 ( 3.531 -1.819 -1.979) 4.438 3.229 ( -1.822 0.577 0.072) 1.912 3.818 ( 3.648 3.666 -1.191) 5.307 3.951 ( -12.929 -4.709 3.882) 14.297 6.410 ( -1.498 -1.381 2.954) 3.588 7.049 ( 5.245 0.214 -3.302) 6.202 7.712 ( -10.486 3.139 0.180) 10.947 7.910 ( -8.437 -0.442 0.822) 8.488 8.463 ( -7.558 -2.584 0.471) 8.001 8.608 ( -4.248 -1.211 -1.317) 4.609 ======================= Grid point 586 (122/126) ======================= q-point: ( 0.23 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 3.778 7.257 -2.687) 8.611 2.095 ( 1.789 4.284 1.076) 4.765 2.468 ( 5.848 9.912 -1.084) 11.560 2.644 ( -0.463 -0.875 -0.136) 0.999 2.816 ( 3.137 4.392 -0.137) 5.399 2.862 ( -2.435 -2.321 -0.841) 3.468 3.263 ( 0.220 1.879 0.876) 2.085 3.775 ( -1.815 -2.139 0.203) 2.812 4.106 ( 4.549 3.818 0.039) 5.939 6.440 ( 1.078 2.711 1.530) 3.295 6.944 ( -3.116 -5.973 -2.633) 7.233 7.926 ( 5.219 9.689 0.723) 11.029 8.052 ( 4.142 6.206 0.216) 7.464 8.562 ( 1.683 5.143 2.541) 5.978 8.666 ( 2.085 1.827 -3.008) 4.090 ======================= Grid point 587 (123/126) ======================= q-point: ( 0.31 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 3.203 8.482 -2.038) 9.293 2.147 ( -1.374 5.332 0.739) 5.556 2.536 ( -2.305 -6.961 0.201) 7.335 2.664 ( 1.232 8.715 -1.070) 8.866 2.841 ( 4.286 -1.809 0.662) 4.699 2.941 ( 2.054 5.818 -0.682) 6.208 3.263 ( -1.284 -0.513 0.991) 1.701 3.718 ( -5.121 3.900 -0.390) 6.449 4.190 ( 5.697 -5.132 -0.869) 7.717 6.501 ( 2.305 2.778 0.413) 3.633 6.823 ( -2.606 -6.624 -2.078) 7.416 8.068 ( -1.400 10.883 0.689) 10.994 8.184 ( 3.757 4.667 0.167) 5.994 8.618 ( 1.396 0.497 4.354) 4.600 8.719 ( 2.170 0.564 -4.360) 4.903 ======================= Grid point 588 (124/126) ======================= q-point: ( 0.38 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.077 ( -3.978 6.486 -1.590) 7.773 2.163 ( -2.672 5.376 0.209) 6.007 2.463 ( 3.464 -5.963 -0.016) 6.896 2.698 ( -3.531 5.629 -0.837) 6.697 2.927 ( 2.982 -3.417 0.626) 4.578 2.987 ( -2.105 3.267 -0.337) 3.901 3.230 ( 1.047 -1.735 0.431) 2.072 3.689 ( -5.549 9.525 -0.813) 11.053 4.208 ( 4.875 -9.431 -0.212) 10.619 6.552 ( -0.429 1.358 -0.534) 1.522 6.749 ( 2.366 -4.642 -1.395) 5.394 8.111 ( -5.317 9.411 0.343) 10.815 8.246 ( -1.894 2.905 0.571) 3.514 8.635 ( 1.887 -2.436 4.384) 5.359 8.741 ( -0.060 -0.512 -4.312) 4.343 ======================= Grid point 590 (125/126) ======================= q-point: (-0.54 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( -8.694 1.508 -1.961) 9.039 2.154 ( -3.685 3.271 0.081) 4.928 2.533 ( 6.423 -1.156 0.489) 6.545 2.662 ( -6.835 2.774 -0.893) 7.430 2.860 ( -0.677 -5.514 -1.075) 5.658 2.934 ( -6.421 1.550 -0.062) 6.606 3.269 ( 1.695 0.285 0.423) 1.770 3.718 ( -0.925 6.853 -0.425) 6.928 4.175 ( 0.744 -6.539 0.597) 6.608 6.507 ( -3.375 -1.099 -0.098) 3.550 6.819 ( 6.927 -0.655 -1.669) 7.156 8.071 ( -8.616 6.619 0.333) 10.870 8.179 ( -6.098 -0.741 0.724) 6.185 8.631 ( -0.334 -1.989 4.264) 4.717 8.709 ( -2.263 -0.765 -4.527) 5.119 ======================= Grid point 601 (126/126) ======================= q-point: ( 0.31 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 2.72e-04 2.72e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( 4.809 7.996 -1.196) 9.407 2.222 ( 0.827 1.873 0.339) 2.075 2.379 ( -4.360 -7.549 -0.437) 8.729 2.815 ( 4.295 -0.436 0.209) 4.322 2.827 ( -1.687 5.380 -0.279) 5.645 3.023 ( 1.241 1.967 -0.377) 2.356 3.211 ( -1.721 -3.019 0.393) 3.497 3.844 ( 3.821 6.901 -0.567) 7.909 4.059 ( -3.525 -6.639 -0.454) 7.531 6.571 ( 2.094 3.885 -0.642) 4.459 6.693 ( -3.035 -5.497 -1.328) 6.419 8.249 ( 0.791 5.401 0.482) 5.480 8.251 ( 3.453 1.870 0.137) 3.929 8.595 ( -1.158 -1.771 4.296) 4.789 8.738 ( 0.514 0.745 -3.739) 3.847 =================== 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 3/17745 10.0 1062.662 1062.662 985.679 0.000 0.000 0.000 3/17745 20.0 176.471 176.471 149.537 0.000 0.000 0.000 3/17745 30.0 71.411 71.411 59.469 0.000 0.000 0.000 3/17745 40.0 45.377 45.377 36.776 0.000 0.000 0.000 3/17745 50.0 34.001 34.001 26.876 0.000 0.000 0.000 3/17745 60.0 27.335 27.335 21.193 0.000 0.000 0.000 3/17745 70.0 22.850 22.850 17.457 0.000 0.000 0.000 3/17745 80.0 19.614 19.614 14.815 0.000 0.000 0.000 3/17745 90.0 17.176 17.176 12.856 0.000 0.000 0.000 3/17745 100.0 15.280 15.280 11.352 0.000 0.000 0.000 3/17745 110.0 13.768 13.768 10.165 0.000 0.000 0.000 3/17745 120.0 12.536 12.536 9.206 0.000 0.000 0.000 3/17745 130.0 11.513 11.513 8.416 0.000 0.000 0.000 3/17745 140.0 10.650 10.650 7.754 0.000 0.000 0.000 3/17745 150.0 9.912 9.912 7.191 0.000 0.000 0.000 3/17745 160.0 9.273 9.273 6.707 0.000 0.000 0.000 3/17745 170.0 8.715 8.715 6.286 0.000 0.000 0.000 3/17745 180.0 8.223 8.223 5.916 0.000 0.000 0.000 3/17745 190.0 7.785 7.785 5.589 0.000 0.000 0.000 3/17745 200.0 7.393 7.393 5.297 0.000 0.000 0.000 3/17745 210.0 7.040 7.040 5.035 0.000 0.000 0.000 3/17745 220.0 6.721 6.721 4.799 0.000 0.000 0.000 3/17745 230.0 6.430 6.430 4.584 0.000 0.000 0.000 3/17745 240.0 6.163 6.163 4.388 0.000 0.000 0.000 3/17745 250.0 5.919 5.919 4.209 0.000 0.000 0.000 3/17745 260.0 5.694 5.694 4.044 0.000 0.000 0.000 3/17745 270.0 5.486 5.486 3.892 0.000 0.000 0.000 3/17745 280.0 5.292 5.292 3.751 0.000 0.000 0.000 3/17745 290.0 5.113 5.113 3.620 0.000 0.000 0.000 3/17745 300.0 4.945 4.945 3.498 0.000 0.000 0.000 3/17745 310.0 4.788 4.788 3.385 0.000 0.000 0.000 3/17745 320.0 4.641 4.641 3.278 0.000 0.000 0.000 3/17745 330.0 4.503 4.503 3.178 0.000 0.000 0.000 3/17745 340.0 4.373 4.373 3.085 0.000 0.000 0.000 3/17745 350.0 4.251 4.251 2.996 0.000 0.000 0.000 3/17745 360.0 4.135 4.135 2.913 0.000 0.000 0.000 3/17745 370.0 4.025 4.025 2.834 0.000 0.000 0.000 3/17745 380.0 3.922 3.922 2.760 0.000 0.000 0.000 3/17745 390.0 3.823 3.823 2.689 0.000 0.000 0.000 3/17745 400.0 3.730 3.730 2.622 0.000 0.000 0.000 3/17745 410.0 3.640 3.640 2.558 0.000 0.000 0.000 3/17745 420.0 3.556 3.556 2.497 0.000 0.000 0.000 3/17745 430.0 3.475 3.475 2.440 0.000 0.000 0.000 3/17745 440.0 3.397 3.397 2.384 0.000 0.000 0.000 3/17745 450.0 3.324 3.324 2.332 0.000 0.000 0.000 3/17745 460.0 3.253 3.253 2.281 0.000 0.000 0.000 3/17745 470.0 3.185 3.185 2.233 0.000 0.000 0.000 3/17745 480.0 3.120 3.120 2.187 0.000 0.000 0.000 3/17745 490.0 3.058 3.058 2.142 0.000 0.000 0.000 3/17745 500.0 2.998 2.998 2.100 0.000 0.000 0.000 3/17745 510.0 2.940 2.940 2.059 0.000 0.000 0.000 3/17745 520.0 2.885 2.885 2.020 0.000 0.000 0.000 3/17745 530.0 2.832 2.832 1.982 0.000 0.000 0.000 3/17745 540.0 2.781 2.781 1.945 0.000 0.000 0.000 3/17745 550.0 2.731 2.731 1.910 0.000 0.000 0.000 3/17745 560.0 2.683 2.683 1.876 0.000 0.000 0.000 3/17745 570.0 2.637 2.637 1.844 0.000 0.000 0.000 3/17745 580.0 2.593 2.593 1.812 0.000 0.000 0.000 3/17745 590.0 2.550 2.550 1.782 0.000 0.000 0.000 3/17745 600.0 2.508 2.508 1.752 0.000 0.000 0.000 3/17745 610.0 2.468 2.468 1.724 0.000 0.000 0.000 3/17745 620.0 2.429 2.429 1.696 0.000 0.000 0.000 3/17745 630.0 2.391 2.391 1.669 0.000 0.000 0.000 3/17745 640.0 2.354 2.354 1.644 0.000 0.000 0.000 3/17745 650.0 2.319 2.319 1.619 0.000 0.000 0.000 3/17745 660.0 2.284 2.284 1.594 0.000 0.000 0.000 3/17745 670.0 2.251 2.251 1.571 0.000 0.000 0.000 3/17745 680.0 2.219 2.219 1.548 0.000 0.000 0.000 3/17745 690.0 2.187 2.187 1.526 0.000 0.000 0.000 3/17745 700.0 2.156 2.156 1.504 0.000 0.000 0.000 3/17745 710.0 2.127 2.127 1.483 0.000 0.000 0.000 3/17745 720.0 2.098 2.098 1.462 0.000 0.000 0.000 3/17745 730.0 2.069 2.069 1.443 0.000 0.000 0.000 3/17745 740.0 2.042 2.042 1.423 0.000 0.000 0.000 3/17745 750.0 2.015 2.015 1.404 0.000 0.000 0.000 3/17745 760.0 1.989 1.989 1.386 0.000 0.000 0.000 3/17745 770.0 1.964 1.964 1.368 0.000 0.000 0.000 3/17745 780.0 1.939 1.939 1.351 0.000 0.000 0.000 3/17745 790.0 1.915 1.915 1.334 0.000 0.000 0.000 3/17745 800.0 1.892 1.892 1.317 0.000 0.000 0.000 3/17745 810.0 1.869 1.869 1.301 0.000 0.000 0.000 3/17745 820.0 1.846 1.846 1.286 0.000 0.000 0.000 3/17745 830.0 1.824 1.824 1.270 0.000 0.000 0.000 3/17745 840.0 1.803 1.803 1.255 0.000 0.000 0.000 3/17745 850.0 1.782 1.782 1.241 0.000 0.000 0.000 3/17745 860.0 1.762 1.762 1.226 0.000 0.000 0.000 3/17745 870.0 1.742 1.742 1.212 0.000 0.000 0.000 3/17745 880.0 1.723 1.723 1.199 0.000 0.000 0.000 3/17745 890.0 1.703 1.703 1.185 0.000 0.000 0.000 3/17745 900.0 1.685 1.685 1.172 0.000 0.000 0.000 3/17745 910.0 1.667 1.667 1.160 0.000 0.000 0.000 3/17745 920.0 1.649 1.649 1.147 0.000 0.000 0.000 3/17745 930.0 1.631 1.631 1.135 0.000 0.000 0.000 3/17745 940.0 1.614 1.614 1.123 0.000 0.000 0.000 3/17745 950.0 1.598 1.598 1.111 0.000 0.000 0.000 3/17745 960.0 1.581 1.581 1.100 0.000 0.000 0.000 3/17745 970.0 1.565 1.565 1.088 0.000 0.000 0.000 3/17745 980.0 1.550 1.550 1.077 0.000 0.000 0.000 3/17745 990.0 1.534 1.534 1.067 0.000 0.000 0.000 3/17745 1000.0 1.519 1.519 1.056 0.000 0.000 0.000 3/17745 Thermal conductivity related properties were written into "kappa-m13137.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:51:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|