----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:47:04]------------------------- 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 4.597278660937002 0.000000000000000 0.000000000000000 b -2.298639330468502 3.981360108647551 0.000000000000000 c 0.000000000000000 0.000000000000000 7.626671940000000 Atomic positions (fractional): *1 S 0.33333333333333 0.66666666666667 0.36400494578931 32.065 2 S 0.66666666666667 0.33333333333333 0.63599505421069 32.065 *3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 *4 Nd 0.66666666666667 0.33333333333333 0.26615133059073 144.242 5 Nd 0.33333333333333 0.66666666666667 0.73384866940927 144.242 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.597278660937002 0.000000000000000 0.000000000000000 b -2.298639330468502 3.981360108647551 0.000000000000000 c 0.000000000000000 0.000000000000000 7.626671940000000 Atomic positions (fractional): *1 S 0.33333333333333 0.66666666666667 0.36400494578931 32.065 > 1 2 S 0.66666666666667 0.33333333333333 0.63599505421069 32.065 > 2 *3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 3 *4 Nd 0.66666666666667 0.33333333333333 0.26615133059073 144.242 > 4 5 Nd 0.33333333333333 0.66666666666667 0.73384866940927 144.242 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.791835982811007 0.000000000000000 0.000000000000000 b -6.895917991405506 11.944080325942654 0.000000000000000 c 0.000000000000000 0.000000000000000 15.253343879999999 Atomic positions (fractional): *1 S 0.11111111111111 0.22222222222222 0.18200247289466 32.065 > 1 2 S 0.44444444444444 0.22222222222222 0.18200247289466 32.065 > 1 3 S 0.77777777777778 0.22222222222222 0.18200247289466 32.065 > 1 4 S 0.11111111111111 0.55555555555556 0.18200247289466 32.065 > 1 5 S 0.44444444444444 0.55555555555556 0.18200247289466 32.065 > 1 6 S 0.77777777777778 0.55555555555556 0.18200247289466 32.065 > 1 7 S 0.11111111111111 0.88888888888889 0.18200247289466 32.065 > 1 8 S 0.44444444444444 0.88888888888889 0.18200247289466 32.065 > 1 9 S 0.77777777777778 0.88888888888889 0.18200247289466 32.065 > 1 10 S 0.11111111111111 0.22222222222222 0.68200247289466 32.065 > 1 11 S 0.44444444444444 0.22222222222222 0.68200247289466 32.065 > 1 12 S 0.77777777777778 0.22222222222222 0.68200247289466 32.065 > 1 13 S 0.11111111111111 0.55555555555556 0.68200247289466 32.065 > 1 14 S 0.44444444444444 0.55555555555556 0.68200247289466 32.065 > 1 15 S 0.77777777777778 0.55555555555556 0.68200247289466 32.065 > 1 16 S 0.11111111111111 0.88888888888889 0.68200247289466 32.065 > 1 17 S 0.44444444444444 0.88888888888889 0.68200247289466 32.065 > 1 18 S 0.77777777777778 0.88888888888889 0.68200247289466 32.065 > 1 19 S 0.22222222222222 0.11111111111111 0.31799752710534 32.065 > 2 20 S 0.55555555555556 0.11111111111111 0.31799752710534 32.065 > 2 21 S 0.88888888888889 0.11111111111111 0.31799752710534 32.065 > 2 22 S 0.22222222222222 0.44444444444444 0.31799752710534 32.065 > 2 23 S 0.55555555555556 0.44444444444444 0.31799752710534 32.065 > 2 24 S 0.88888888888889 0.44444444444444 0.31799752710534 32.065 > 2 25 S 0.22222222222222 0.77777777777778 0.31799752710534 32.065 > 2 26 S 0.55555555555556 0.77777777777778 0.31799752710534 32.065 > 2 27 S 0.88888888888889 0.77777777777778 0.31799752710534 32.065 > 2 28 S 0.22222222222222 0.11111111111111 0.81799752710534 32.065 > 2 29 S 0.55555555555556 0.11111111111111 0.81799752710534 32.065 > 2 30 S 0.88888888888889 0.11111111111111 0.81799752710534 32.065 > 2 31 S 0.22222222222222 0.44444444444444 0.81799752710534 32.065 > 2 32 S 0.55555555555556 0.44444444444444 0.81799752710534 32.065 > 2 33 S 0.88888888888889 0.44444444444444 0.81799752710534 32.065 > 2 34 S 0.22222222222222 0.77777777777778 0.81799752710534 32.065 > 2 35 S 0.55555555555556 0.77777777777778 0.81799752710534 32.065 > 2 36 S 0.88888888888889 0.77777777777778 0.81799752710534 32.065 > 2 *37 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 3 38 Te 0.33333333333333 0.00000000000000 0.00000000000000 127.600 > 3 39 Te 0.66666666666667 0.00000000000000 0.00000000000000 127.600 > 3 40 Te 0.00000000000000 0.33333333333333 0.00000000000000 127.600 > 3 41 Te 0.33333333333333 0.33333333333333 0.00000000000000 127.600 > 3 42 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 3 43 Te 0.00000000000000 0.66666666666667 0.00000000000000 127.600 > 3 44 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 3 45 Te 0.66666666666667 0.66666666666667 0.00000000000000 127.600 > 3 46 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 3 47 Te 0.33333333333333 0.00000000000000 0.50000000000000 127.600 > 3 48 Te 0.66666666666667 0.00000000000000 0.50000000000000 127.600 > 3 49 Te 0.00000000000000 0.33333333333333 0.50000000000000 127.600 > 3 50 Te 0.33333333333333 0.33333333333333 0.50000000000000 127.600 > 3 51 Te 0.66666666666667 0.33333333333333 0.50000000000000 127.600 > 3 52 Te 0.00000000000000 0.66666666666667 0.50000000000000 127.600 > 3 53 Te 0.33333333333333 0.66666666666667 0.50000000000000 127.600 > 3 54 Te 0.66666666666667 0.66666666666667 0.50000000000000 127.600 > 3 *55 Nd 0.22222222222222 0.11111111111111 0.13307566529537 144.242 > 4 56 Nd 0.55555555555556 0.11111111111111 0.13307566529537 144.242 > 4 57 Nd 0.88888888888889 0.11111111111111 0.13307566529537 144.242 > 4 58 Nd 0.22222222222222 0.44444444444444 0.13307566529537 144.242 > 4 59 Nd 0.55555555555556 0.44444444444444 0.13307566529537 144.242 > 4 60 Nd 0.88888888888889 0.44444444444444 0.13307566529537 144.242 > 4 61 Nd 0.22222222222222 0.77777777777778 0.13307566529537 144.242 > 4 62 Nd 0.55555555555556 0.77777777777778 0.13307566529537 144.242 > 4 63 Nd 0.88888888888889 0.77777777777778 0.13307566529537 144.242 > 4 64 Nd 0.22222222222222 0.11111111111111 0.63307566529537 144.242 > 4 65 Nd 0.55555555555556 0.11111111111111 0.63307566529537 144.242 > 4 66 Nd 0.88888888888889 0.11111111111111 0.63307566529537 144.242 > 4 67 Nd 0.22222222222222 0.44444444444444 0.63307566529537 144.242 > 4 68 Nd 0.55555555555556 0.44444444444444 0.63307566529537 144.242 > 4 69 Nd 0.88888888888889 0.44444444444444 0.63307566529537 144.242 > 4 70 Nd 0.22222222222222 0.77777777777778 0.63307566529537 144.242 > 4 71 Nd 0.55555555555556 0.77777777777778 0.63307566529537 144.242 > 4 72 Nd 0.88888888888889 0.77777777777778 0.63307566529537 144.242 > 4 73 Nd 0.11111111111111 0.22222222222222 0.36692433470463 144.242 > 5 74 Nd 0.44444444444444 0.22222222222222 0.36692433470463 144.242 > 5 75 Nd 0.77777777777778 0.22222222222222 0.36692433470463 144.242 > 5 76 Nd 0.11111111111111 0.55555555555556 0.36692433470463 144.242 > 5 77 Nd 0.44444444444444 0.55555555555556 0.36692433470463 144.242 > 5 78 Nd 0.77777777777778 0.55555555555556 0.36692433470463 144.242 > 5 79 Nd 0.11111111111111 0.88888888888889 0.36692433470463 144.242 > 5 80 Nd 0.44444444444444 0.88888888888889 0.36692433470463 144.242 > 5 81 Nd 0.77777777777778 0.88888888888889 0.36692433470463 144.242 > 5 82 Nd 0.11111111111111 0.22222222222222 0.86692433470463 144.242 > 5 83 Nd 0.44444444444444 0.22222222222222 0.86692433470463 144.242 > 5 84 Nd 0.77777777777778 0.22222222222222 0.86692433470463 144.242 > 5 85 Nd 0.11111111111111 0.55555555555556 0.86692433470463 144.242 > 5 86 Nd 0.44444444444444 0.55555555555556 0.86692433470463 144.242 > 5 87 Nd 0.77777777777778 0.55555555555556 0.86692433470463 144.242 > 5 88 Nd 0.11111111111111 0.88888888888889 0.86692433470463 144.242 > 5 89 Nd 0.44444444444444 0.88888888888889 0.86692433470463 144.242 > 5 90 Nd 0.77777777777778 0.88888888888889 0.86692433470463 144.242 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.3930845 -0.0000000 0.0000000 -0.0000000 8.3930845 0.0000000 0.0000000 0.0000000 8.0608850 -------------------------- Born effective charges -------------------------- 1 S -2.8764104 0.0000000 0.0000000 0.0000000 -2.8764104 0.0000000 0.0000000 0.0000000 -2.5097452 2 S -2.8764104 0.0000000 0.0000000 0.0000000 -2.8764104 0.0000000 0.0000000 0.0000000 -2.5097452 3 Te -2.6774713 0.0000000 0.0000000 -0.0000000 -2.6774713 0.0000000 0.0000000 0.0000000 -2.3712935 4 Nd 4.2151461 -0.0000000 0.0000000 -0.0000000 4.2151461 0.0000000 0.0000000 0.0000000 3.6953920 5 Nd 4.2151461 -0.0000000 0.0000000 -0.0000000 4.2151461 0.0000000 0.0000000 0.0000000 3.6953920 ---------------------------------------------------------------------------- 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: 224 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): 0.005 Solver_block: 80 / 80 - Time: 0.136 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.178 --------------------------------- 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: 224 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 23:47:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:47:08]------------------------- 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 4.597278660937002 0.000000000000000 0.000000000000000 b -2.298639330468502 3.981360108647551 0.000000000000000 c 0.000000000000000 0.000000000000000 7.626671940000000 Atomic positions (fractional): 1 S 0.33333333333333 0.66666666666667 0.36400494578931 32.065 2 S 0.66666666666667 0.33333333333333 0.63599505421069 32.065 3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 4 Nd 0.66666666666667 0.33333333333333 0.26615133059073 144.242 5 Nd 0.33333333333333 0.66666666666667 0.73384866940927 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.791835982811007 0.000000000000000 0.000000000000000 b -6.895917991405506 11.944080325942654 0.000000000000000 c 0.000000000000000 0.000000000000000 15.253343879999999 Atomic positions (fractional): 1 S 0.11111111111111 0.22222222222222 0.18200247289466 32.065 > 1 2 S 0.44444444444444 0.22222222222222 0.18200247289466 32.065 > 1 3 S 0.77777777777778 0.22222222222222 0.18200247289466 32.065 > 1 4 S 0.11111111111111 0.55555555555556 0.18200247289466 32.065 > 1 5 S 0.44444444444444 0.55555555555556 0.18200247289466 32.065 > 1 6 S 0.77777777777778 0.55555555555556 0.18200247289466 32.065 > 1 7 S 0.11111111111111 0.88888888888889 0.18200247289466 32.065 > 1 8 S 0.44444444444444 0.88888888888889 0.18200247289466 32.065 > 1 9 S 0.77777777777778 0.88888888888889 0.18200247289466 32.065 > 1 10 S 0.11111111111111 0.22222222222222 0.68200247289466 32.065 > 1 11 S 0.44444444444444 0.22222222222222 0.68200247289466 32.065 > 1 12 S 0.77777777777778 0.22222222222222 0.68200247289466 32.065 > 1 13 S 0.11111111111111 0.55555555555556 0.68200247289466 32.065 > 1 14 S 0.44444444444444 0.55555555555556 0.68200247289466 32.065 > 1 15 S 0.77777777777778 0.55555555555556 0.68200247289466 32.065 > 1 16 S 0.11111111111111 0.88888888888889 0.68200247289466 32.065 > 1 17 S 0.44444444444444 0.88888888888889 0.68200247289466 32.065 > 1 18 S 0.77777777777778 0.88888888888889 0.68200247289466 32.065 > 1 19 S 0.22222222222222 0.11111111111111 0.31799752710534 32.065 > 19 20 S 0.55555555555556 0.11111111111111 0.31799752710534 32.065 > 19 21 S 0.88888888888889 0.11111111111111 0.31799752710534 32.065 > 19 22 S 0.22222222222222 0.44444444444444 0.31799752710534 32.065 > 19 23 S 0.55555555555556 0.44444444444444 0.31799752710534 32.065 > 19 24 S 0.88888888888889 0.44444444444444 0.31799752710534 32.065 > 19 25 S 0.22222222222222 0.77777777777778 0.31799752710534 32.065 > 19 26 S 0.55555555555556 0.77777777777778 0.31799752710534 32.065 > 19 27 S 0.88888888888889 0.77777777777778 0.31799752710534 32.065 > 19 28 S 0.22222222222222 0.11111111111111 0.81799752710534 32.065 > 19 29 S 0.55555555555556 0.11111111111111 0.81799752710534 32.065 > 19 30 S 0.88888888888889 0.11111111111111 0.81799752710534 32.065 > 19 31 S 0.22222222222222 0.44444444444444 0.81799752710534 32.065 > 19 32 S 0.55555555555556 0.44444444444444 0.81799752710534 32.065 > 19 33 S 0.88888888888889 0.44444444444444 0.81799752710534 32.065 > 19 34 S 0.22222222222222 0.77777777777778 0.81799752710534 32.065 > 19 35 S 0.55555555555556 0.77777777777778 0.81799752710534 32.065 > 19 36 S 0.88888888888889 0.77777777777778 0.81799752710534 32.065 > 19 37 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 37 38 Te 0.33333333333333 0.00000000000000 0.00000000000000 127.600 > 37 39 Te 0.66666666666667 0.00000000000000 0.00000000000000 127.600 > 37 40 Te 0.00000000000000 0.33333333333333 0.00000000000000 127.600 > 37 41 Te 0.33333333333333 0.33333333333333 0.00000000000000 127.600 > 37 42 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 37 43 Te 0.00000000000000 0.66666666666667 0.00000000000000 127.600 > 37 44 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 37 45 Te 0.66666666666667 0.66666666666667 0.00000000000000 127.600 > 37 46 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 37 47 Te 0.33333333333333 0.00000000000000 0.50000000000000 127.600 > 37 48 Te 0.66666666666667 0.00000000000000 0.50000000000000 127.600 > 37 49 Te 0.00000000000000 0.33333333333333 0.50000000000000 127.600 > 37 50 Te 0.33333333333333 0.33333333333333 0.50000000000000 127.600 > 37 51 Te 0.66666666666667 0.33333333333333 0.50000000000000 127.600 > 37 52 Te 0.00000000000000 0.66666666666667 0.50000000000000 127.600 > 37 53 Te 0.33333333333333 0.66666666666667 0.50000000000000 127.600 > 37 54 Te 0.66666666666667 0.66666666666667 0.50000000000000 127.600 > 37 55 Nd 0.22222222222222 0.11111111111111 0.13307566529537 144.242 > 55 56 Nd 0.55555555555556 0.11111111111111 0.13307566529537 144.242 > 55 57 Nd 0.88888888888889 0.11111111111111 0.13307566529537 144.242 > 55 58 Nd 0.22222222222222 0.44444444444444 0.13307566529537 144.242 > 55 59 Nd 0.55555555555556 0.44444444444444 0.13307566529537 144.242 > 55 60 Nd 0.88888888888889 0.44444444444444 0.13307566529537 144.242 > 55 61 Nd 0.22222222222222 0.77777777777778 0.13307566529537 144.242 > 55 62 Nd 0.55555555555556 0.77777777777778 0.13307566529537 144.242 > 55 63 Nd 0.88888888888889 0.77777777777778 0.13307566529537 144.242 > 55 64 Nd 0.22222222222222 0.11111111111111 0.63307566529537 144.242 > 55 65 Nd 0.55555555555556 0.11111111111111 0.63307566529537 144.242 > 55 66 Nd 0.88888888888889 0.11111111111111 0.63307566529537 144.242 > 55 67 Nd 0.22222222222222 0.44444444444444 0.63307566529537 144.242 > 55 68 Nd 0.55555555555556 0.44444444444444 0.63307566529537 144.242 > 55 69 Nd 0.88888888888889 0.44444444444444 0.63307566529537 144.242 > 55 70 Nd 0.22222222222222 0.77777777777778 0.63307566529537 144.242 > 55 71 Nd 0.55555555555556 0.77777777777778 0.63307566529537 144.242 > 55 72 Nd 0.88888888888889 0.77777777777778 0.63307566529537 144.242 > 55 73 Nd 0.11111111111111 0.22222222222222 0.36692433470463 144.242 > 73 74 Nd 0.44444444444444 0.22222222222222 0.36692433470463 144.242 > 73 75 Nd 0.77777777777778 0.22222222222222 0.36692433470463 144.242 > 73 76 Nd 0.11111111111111 0.55555555555556 0.36692433470463 144.242 > 73 77 Nd 0.44444444444444 0.55555555555556 0.36692433470463 144.242 > 73 78 Nd 0.77777777777778 0.55555555555556 0.36692433470463 144.242 > 73 79 Nd 0.11111111111111 0.88888888888889 0.36692433470463 144.242 > 73 80 Nd 0.44444444444444 0.88888888888889 0.36692433470463 144.242 > 73 81 Nd 0.77777777777778 0.88888888888889 0.36692433470463 144.242 > 73 82 Nd 0.11111111111111 0.22222222222222 0.86692433470463 144.242 > 73 83 Nd 0.44444444444444 0.22222222222222 0.86692433470463 144.242 > 73 84 Nd 0.77777777777778 0.22222222222222 0.86692433470463 144.242 > 73 85 Nd 0.11111111111111 0.55555555555556 0.86692433470463 144.242 > 73 86 Nd 0.44444444444444 0.55555555555556 0.86692433470463 144.242 > 73 87 Nd 0.77777777777778 0.55555555555556 0.86692433470463 144.242 > 73 88 Nd 0.11111111111111 0.88888888888889 0.86692433470463 144.242 > 73 89 Nd 0.44444444444444 0.88888888888889 0.86692433470463 144.242 > 73 90 Nd 0.77777777777778 0.88888888888889 0.86692433470463 144.242 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.3930845 -0.0000000 0.0000000 -0.0000000 8.3930845 0.0000000 0.0000000 0.0000000 8.0608850 -------------------------- Born effective charges -------------------------- 1 S -2.8764104 0.0000000 0.0000000 0.0000000 -2.8764104 0.0000000 0.0000000 0.0000000 -2.5097452 2 S -2.8764104 0.0000000 0.0000000 0.0000000 -2.8764104 0.0000000 0.0000000 0.0000000 -2.5097452 3 Te -2.6774713 0.0000000 0.0000000 -0.0000000 -2.6774713 0.0000000 0.0000000 0.0000000 -2.3712935 4 Nd 4.2151461 -0.0000000 0.0000000 -0.0000000 4.2151461 0.0000000 0.0000000 0.0000000 3.6953920 5 Nd 4.2151461 -0.0000000 0.0000000 -0.0000000 4.2151461 0.0000000 0.0000000 0.0000000 3.6953920 ---------------------------------------------------------------------------- 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 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:47:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:47:12]------------------------- 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 4.597278660937002 0.000000000000000 0.000000000000000 b -2.298639330468502 3.981360108647551 0.000000000000000 c 0.000000000000000 0.000000000000000 7.626671940000000 Atomic positions (fractional): 1 S 0.33333333333333 0.66666666666667 0.36400494578931 32.065 2 S 0.66666666666667 0.33333333333333 0.63599505421069 32.065 3 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 4 Nd 0.66666666666667 0.33333333333333 0.26615133059073 144.242 5 Nd 0.33333333333333 0.66666666666667 0.73384866940927 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.791835982811007 0.000000000000000 0.000000000000000 b -6.895917991405506 11.944080325942654 0.000000000000000 c 0.000000000000000 0.000000000000000 15.253343879999999 Atomic positions (fractional): 1 S 0.11111111111111 0.22222222222222 0.18200247289466 32.065 > 1 2 S 0.44444444444444 0.22222222222222 0.18200247289466 32.065 > 1 3 S 0.77777777777778 0.22222222222222 0.18200247289466 32.065 > 1 4 S 0.11111111111111 0.55555555555556 0.18200247289466 32.065 > 1 5 S 0.44444444444444 0.55555555555556 0.18200247289466 32.065 > 1 6 S 0.77777777777778 0.55555555555556 0.18200247289466 32.065 > 1 7 S 0.11111111111111 0.88888888888889 0.18200247289466 32.065 > 1 8 S 0.44444444444444 0.88888888888889 0.18200247289466 32.065 > 1 9 S 0.77777777777778 0.88888888888889 0.18200247289466 32.065 > 1 10 S 0.11111111111111 0.22222222222222 0.68200247289466 32.065 > 1 11 S 0.44444444444444 0.22222222222222 0.68200247289466 32.065 > 1 12 S 0.77777777777778 0.22222222222222 0.68200247289466 32.065 > 1 13 S 0.11111111111111 0.55555555555556 0.68200247289466 32.065 > 1 14 S 0.44444444444444 0.55555555555556 0.68200247289466 32.065 > 1 15 S 0.77777777777778 0.55555555555556 0.68200247289466 32.065 > 1 16 S 0.11111111111111 0.88888888888889 0.68200247289466 32.065 > 1 17 S 0.44444444444444 0.88888888888889 0.68200247289466 32.065 > 1 18 S 0.77777777777778 0.88888888888889 0.68200247289466 32.065 > 1 19 S 0.22222222222222 0.11111111111111 0.31799752710534 32.065 > 19 20 S 0.55555555555556 0.11111111111111 0.31799752710534 32.065 > 19 21 S 0.88888888888889 0.11111111111111 0.31799752710534 32.065 > 19 22 S 0.22222222222222 0.44444444444444 0.31799752710534 32.065 > 19 23 S 0.55555555555556 0.44444444444444 0.31799752710534 32.065 > 19 24 S 0.88888888888889 0.44444444444444 0.31799752710534 32.065 > 19 25 S 0.22222222222222 0.77777777777778 0.31799752710534 32.065 > 19 26 S 0.55555555555556 0.77777777777778 0.31799752710534 32.065 > 19 27 S 0.88888888888889 0.77777777777778 0.31799752710534 32.065 > 19 28 S 0.22222222222222 0.11111111111111 0.81799752710534 32.065 > 19 29 S 0.55555555555556 0.11111111111111 0.81799752710534 32.065 > 19 30 S 0.88888888888889 0.11111111111111 0.81799752710534 32.065 > 19 31 S 0.22222222222222 0.44444444444444 0.81799752710534 32.065 > 19 32 S 0.55555555555556 0.44444444444444 0.81799752710534 32.065 > 19 33 S 0.88888888888889 0.44444444444444 0.81799752710534 32.065 > 19 34 S 0.22222222222222 0.77777777777778 0.81799752710534 32.065 > 19 35 S 0.55555555555556 0.77777777777778 0.81799752710534 32.065 > 19 36 S 0.88888888888889 0.77777777777778 0.81799752710534 32.065 > 19 37 Te 0.00000000000000 0.00000000000000 0.00000000000000 127.600 > 37 38 Te 0.33333333333333 0.00000000000000 0.00000000000000 127.600 > 37 39 Te 0.66666666666667 0.00000000000000 0.00000000000000 127.600 > 37 40 Te 0.00000000000000 0.33333333333333 0.00000000000000 127.600 > 37 41 Te 0.33333333333333 0.33333333333333 0.00000000000000 127.600 > 37 42 Te 0.66666666666667 0.33333333333333 0.00000000000000 127.600 > 37 43 Te 0.00000000000000 0.66666666666667 0.00000000000000 127.600 > 37 44 Te 0.33333333333333 0.66666666666667 0.00000000000000 127.600 > 37 45 Te 0.66666666666667 0.66666666666667 0.00000000000000 127.600 > 37 46 Te 0.00000000000000 0.00000000000000 0.50000000000000 127.600 > 37 47 Te 0.33333333333333 0.00000000000000 0.50000000000000 127.600 > 37 48 Te 0.66666666666667 0.00000000000000 0.50000000000000 127.600 > 37 49 Te 0.00000000000000 0.33333333333333 0.50000000000000 127.600 > 37 50 Te 0.33333333333333 0.33333333333333 0.50000000000000 127.600 > 37 51 Te 0.66666666666667 0.33333333333333 0.50000000000000 127.600 > 37 52 Te 0.00000000000000 0.66666666666667 0.50000000000000 127.600 > 37 53 Te 0.33333333333333 0.66666666666667 0.50000000000000 127.600 > 37 54 Te 0.66666666666667 0.66666666666667 0.50000000000000 127.600 > 37 55 Nd 0.22222222222222 0.11111111111111 0.13307566529537 144.242 > 55 56 Nd 0.55555555555556 0.11111111111111 0.13307566529537 144.242 > 55 57 Nd 0.88888888888889 0.11111111111111 0.13307566529537 144.242 > 55 58 Nd 0.22222222222222 0.44444444444444 0.13307566529537 144.242 > 55 59 Nd 0.55555555555556 0.44444444444444 0.13307566529537 144.242 > 55 60 Nd 0.88888888888889 0.44444444444444 0.13307566529537 144.242 > 55 61 Nd 0.22222222222222 0.77777777777778 0.13307566529537 144.242 > 55 62 Nd 0.55555555555556 0.77777777777778 0.13307566529537 144.242 > 55 63 Nd 0.88888888888889 0.77777777777778 0.13307566529537 144.242 > 55 64 Nd 0.22222222222222 0.11111111111111 0.63307566529537 144.242 > 55 65 Nd 0.55555555555556 0.11111111111111 0.63307566529537 144.242 > 55 66 Nd 0.88888888888889 0.11111111111111 0.63307566529537 144.242 > 55 67 Nd 0.22222222222222 0.44444444444444 0.63307566529537 144.242 > 55 68 Nd 0.55555555555556 0.44444444444444 0.63307566529537 144.242 > 55 69 Nd 0.88888888888889 0.44444444444444 0.63307566529537 144.242 > 55 70 Nd 0.22222222222222 0.77777777777778 0.63307566529537 144.242 > 55 71 Nd 0.55555555555556 0.77777777777778 0.63307566529537 144.242 > 55 72 Nd 0.88888888888889 0.77777777777778 0.63307566529537 144.242 > 55 73 Nd 0.11111111111111 0.22222222222222 0.36692433470463 144.242 > 73 74 Nd 0.44444444444444 0.22222222222222 0.36692433470463 144.242 > 73 75 Nd 0.77777777777778 0.22222222222222 0.36692433470463 144.242 > 73 76 Nd 0.11111111111111 0.55555555555556 0.36692433470463 144.242 > 73 77 Nd 0.44444444444444 0.55555555555556 0.36692433470463 144.242 > 73 78 Nd 0.77777777777778 0.55555555555556 0.36692433470463 144.242 > 73 79 Nd 0.11111111111111 0.88888888888889 0.36692433470463 144.242 > 73 80 Nd 0.44444444444444 0.88888888888889 0.36692433470463 144.242 > 73 81 Nd 0.77777777777778 0.88888888888889 0.36692433470463 144.242 > 73 82 Nd 0.11111111111111 0.22222222222222 0.86692433470463 144.242 > 73 83 Nd 0.44444444444444 0.22222222222222 0.86692433470463 144.242 > 73 84 Nd 0.77777777777778 0.22222222222222 0.86692433470463 144.242 > 73 85 Nd 0.11111111111111 0.55555555555556 0.86692433470463 144.242 > 73 86 Nd 0.44444444444444 0.55555555555556 0.86692433470463 144.242 > 73 87 Nd 0.77777777777778 0.55555555555556 0.86692433470463 144.242 > 73 88 Nd 0.11111111111111 0.88888888888889 0.86692433470463 144.242 > 73 89 Nd 0.44444444444444 0.88888888888889 0.86692433470463 144.242 > 73 90 Nd 0.77777777777778 0.88888888888889 0.86692433470463 144.242 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.3930845 -0.0000000 0.0000000 -0.0000000 8.3930845 0.0000000 0.0000000 0.0000000 8.0608850 -------------------------- Born effective charges -------------------------- 1 S -2.8764104 0.0000000 0.0000000 0.0000000 -2.8764104 0.0000000 0.0000000 0.0000000 -2.5097452 2 S -2.8764104 0.0000000 0.0000000 0.0000000 -2.8764104 0.0000000 0.0000000 0.0000000 -2.5097452 3 Te -2.6774713 0.0000000 0.0000000 -0.0000000 -2.6774713 0.0000000 0.0000000 0.0000000 -2.3712935 4 Nd 4.2151461 -0.0000000 0.0000000 -0.0000000 4.2151461 0.0000000 0.0000000 0.0000000 3.6953920 5 Nd 4.2151461 -0.0000000 0.0000000 -0.0000000 4.2151461 0.0000000 0.0000000 0.0000000 3.6953920 ---------------------------------------------------------------------------- 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: 0.80, Number of G-points: 313, Lambda: 0.24 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: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-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 2.200 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 3.936 ( 0.000 0.000 0.000) 0.000 6.967 ( 0.000 0.000 0.000) 0.000 7.321 ( 0.000 0.000 0.000) 0.000 7.321 ( 0.000 0.000 0.000) 0.000 7.323 ( 0.000 0.000 0.000) 0.000 8.192 ( 0.000 0.000 0.000) 0.000 8.192 ( 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: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.254 ( 12.016 6.937 0.268) 13.877 0.493 ( 21.701 12.529 3.580) 25.312 0.761 ( 33.656 19.431 -2.332) 38.932 2.199 ( -0.027 -0.016 -0.435) 0.436 2.294 ( 8.055 4.651 -0.371) 9.309 2.689 ( -0.607 -0.351 0.322) 0.771 3.113 ( -1.631 -0.942 1.591) 2.466 3.446 ( -2.018 -1.165 0.689) 2.430 3.919 ( -1.313 -0.758 0.052) 1.517 6.927 ( -3.343 -1.930 0.182) 3.864 7.281 ( -3.708 -2.141 0.164) 4.285 7.315 ( -0.587 -0.339 0.865) 1.099 8.188 ( -0.276 -0.159 -0.770) 0.833 8.215 ( 1.865 1.077 2.415) 3.236 9.041 ( -1.121 -0.647 -3.203) 3.454 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 13.926 8.040 0.073) 16.080 0.959 ( 19.852 11.462 3.664) 23.214 1.488 ( 31.062 17.934 -2.545) 35.958 2.200 ( 0.071 0.041 0.315) 0.326 2.523 ( 11.245 6.492 -4.416) 13.715 2.674 ( -0.625 -0.361 -0.211) 0.752 3.060 ( -2.786 -1.608 6.241) 7.021 3.385 ( -3.143 -1.815 1.487) 3.922 3.889 ( -1.017 -0.587 0.291) 1.210 6.831 ( -4.969 -2.869 0.096) 5.739 7.162 ( -6.733 -3.888 0.602) 7.798 7.289 ( -1.894 -1.093 1.294) 2.541 8.185 ( 0.137 0.079 -1.173) 1.184 8.265 ( 2.448 1.414 3.784) 4.723 9.001 ( -2.526 -1.458 -5.565) 6.283 ======================= Grid point 3 (4/126) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 15.058 8.694 -1.050) 17.419 1.371 ( 16.863 9.736 3.691) 19.818 2.119 ( 24.704 14.263 -3.583) 28.750 2.197 ( -0.446 -0.257 2.851) 2.897 2.670 ( 0.502 0.290 -1.783) 1.875 2.691 ( 0.752 0.434 -15.381) 15.405 3.052 ( 3.649 2.107 18.086) 18.571 3.333 ( 0.025 0.014 2.446) 2.446 3.889 ( 1.227 0.708 0.233) 1.436 6.716 ( -5.189 -2.996 0.050) 5.992 6.989 ( -8.642 -4.990 0.563) 9.995 7.227 ( -3.709 -2.141 1.069) 4.414 8.199 ( 1.184 0.684 -1.014) 1.702 8.316 ( 2.013 1.162 4.305) 4.892 8.930 ( -3.797 -2.192 -6.763) 8.060 ======================= Grid point 4 (5/126) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 14.387 8.307 -3.003) 16.882 1.701 ( 12.442 7.183 2.687) 14.616 2.173 ( -1.825 -1.054 6.097) 6.451 2.549 ( 11.516 6.649 -0.345) 13.302 2.597 ( -4.572 -2.640 -14.668) 15.590 2.700 ( 2.037 1.176 -3.211) 3.980 3.090 ( -1.930 -1.114 8.465) 8.753 3.502 ( 14.371 8.297 10.883) 19.844 3.951 ( 4.323 2.496 -1.774) 5.298 6.604 ( -4.702 -2.714 0.232) 5.434 6.787 ( -9.133 -5.273 -0.008) 10.545 7.130 ( -4.758 -2.747 0.497) 5.516 8.236 ( 1.946 1.124 -0.549) 2.314 8.352 ( 1.137 0.656 4.151) 4.353 8.839 ( -4.082 -2.357 -6.675) 8.171 ======================= Grid point 5 (6/126) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 11.742 6.779 -4.939) 14.430 1.904 ( 5.146 2.971 -0.825) 6.000 2.115 ( -3.271 -1.889 7.829) 8.692 2.471 ( -2.633 -1.520 0.115) 3.043 2.747 ( 4.233 2.444 -6.285) 7.962 2.751 ( 2.306 1.331 -2.987) 4.001 3.023 ( -3.159 -1.824 3.452) 5.022 3.832 ( 12.627 7.290 13.582) 19.927 4.077 ( 6.913 3.991 -6.304) 10.172 6.511 ( -3.545 -2.047 0.677) 4.149 6.596 ( -7.527 -4.346 -0.687) 8.719 7.028 ( -4.016 -2.319 0.078) 4.638 8.279 ( 1.746 1.008 -0.181) 2.024 8.366 ( 0.184 0.106 3.093) 3.100 8.759 ( -2.914 -1.683 -5.021) 6.045 ======================= Grid point 6 (7/126) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 5.948 3.434 -4.045) 7.971 1.945 ( -0.101 -0.059 -1.699) 1.703 2.038 ( -2.941 -1.698 5.207) 6.216 2.474 ( 1.428 0.825 2.751) 3.208 2.782 ( -0.095 -0.055 -3.541) 3.543 2.790 ( 0.984 0.568 -1.190) 1.645 2.971 ( -1.200 -0.693 1.283) 1.889 4.009 ( 3.518 2.031 5.795) 7.078 4.225 ( 4.577 2.643 -3.273) 6.217 6.452 ( -1.694 -0.978 1.236) 2.314 6.475 ( -2.761 -1.594 -1.247) 3.423 6.963 ( -1.569 -0.906 -0.022) 1.811 8.307 ( 0.689 0.398 -0.029) 0.796 8.365 ( -0.144 -0.083 1.127) 1.139 8.715 ( -0.971 -0.561 -1.858) 2.170 ======================= Grid point 14 (8/126) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 8.040 13.925 0.000) 16.079 0.844 ( 11.875 20.568 0.000) 23.750 1.289 ( 18.076 31.309 0.000) 36.153 2.217 ( 0.668 1.157 0.000) 1.336 2.446 ( 6.372 11.036 0.000) 12.744 2.678 ( -0.333 -0.577 0.000) 0.666 3.073 ( -1.847 -3.199 0.000) 3.694 3.403 ( -1.774 -3.073 0.000) 3.549 3.896 ( -0.760 -1.316 0.000) 1.520 6.860 ( -2.736 -4.739 0.000) 5.473 7.200 ( -3.505 -6.071 0.000) 7.010 7.301 ( -0.718 -1.244 0.000) 1.437 8.171 ( -0.401 -0.695 0.000) 0.802 8.265 ( 1.793 3.106 0.000) 3.587 9.013 ( -1.323 -2.291 0.000) 2.645 ======================= Grid point 15 (9/126) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 10.664 13.276 -0.188) 17.030 1.238 ( 13.418 16.135 2.040) 21.084 1.885 ( 20.670 21.077 -1.734) 29.572 2.241 ( -0.277 4.103 1.123) 4.263 2.625 ( 2.300 0.552 -3.161) 3.948 2.724 ( 3.984 9.236 -5.774) 11.598 3.007 ( -0.119 -3.820 9.547) 10.283 3.338 ( -1.939 -2.788 0.910) 3.515 3.883 ( 0.209 0.211 0.195) 0.355 6.756 ( -3.937 -4.680 0.020) 6.116 7.053 ( -6.130 -7.307 0.360) 9.545 7.260 ( -2.446 -2.033 0.658) 3.248 8.171 ( 1.198 -0.688 -0.290) 1.412 8.323 ( 1.126 3.668 2.003) 4.328 8.952 ( -2.527 -3.577 -3.558) 5.643 ======================= Grid point 16 (10/126) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 12.047 11.402 -1.286) 16.636 1.589 ( 11.784 12.214 2.463) 17.150 2.184 ( 0.828 0.817 3.122) 3.332 2.435 ( 12.589 14.927 -2.551) 19.692 2.620 ( -0.820 -2.719 -5.274) 5.990 2.767 ( -5.740 4.932 -11.540) 13.800 3.073 ( 4.352 0.035 14.469) 15.110 3.354 ( 8.275 2.626 5.211) 10.126 3.919 ( 2.630 2.662 -0.466) 3.771 6.644 ( -4.064 -4.250 0.090) 5.881 6.863 ( -7.482 -7.787 0.196) 10.800 7.180 ( -4.213 -2.792 0.541) 5.083 8.198 ( 2.451 -0.049 -0.153) 2.456 8.370 ( 0.116 3.660 3.019) 4.746 8.865 ( -3.086 -4.466 -5.343) 7.617 ======================= Grid point 17 (11/126) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 11.681 8.476 -2.909) 14.722 1.852 ( 7.237 8.056 0.694) 10.852 2.156 ( -2.798 -0.710 6.294) 6.925 2.535 ( -5.296 -0.913 -2.817) 6.068 2.703 ( 5.988 6.652 -5.273) 10.388 2.762 ( -0.612 4.845 -5.448) 7.317 3.054 ( -2.610 -2.226 4.952) 6.024 3.647 ( 16.723 6.463 11.920) 21.529 4.019 ( 4.849 4.486 -3.554) 7.501 6.542 ( -3.453 -3.602 0.360) 5.003 6.665 ( -7.161 -7.126 -0.317) 10.107 7.076 ( -4.538 -2.867 0.172) 5.370 8.246 ( 2.732 0.621 0.096) 2.803 8.394 ( -1.165 3.055 3.100) 4.506 8.774 ( -2.364 -4.261 -5.359) 7.243 ======================= Grid point 18 (12/126) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 8.921 4.317 -3.633) 10.556 1.964 ( -0.102 3.225 -2.419) 4.033 2.100 ( -3.554 0.867 6.494) 7.454 2.484 ( -1.262 2.578 2.358) 3.714 2.787 ( 0.428 1.612 -3.411) 3.797 2.806 ( -0.183 4.250 -4.135) 5.932 2.991 ( -2.181 -1.373 2.240) 3.414 3.936 ( 9.857 4.062 11.099) 15.390 4.149 ( 5.871 2.431 -6.323) 8.965 6.465 ( -2.050 -2.665 0.999) 3.507 6.505 ( -4.325 -4.736 -1.017) 6.494 6.987 ( -2.872 -1.926 -0.019) 3.458 8.295 ( 1.866 1.223 0.070) 2.233 8.389 ( -1.985 1.654 2.006) 3.271 8.713 ( -0.682 -2.893 -3.334) 4.467 ======================= Grid point 19 (13/126) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 1.182 -2.048 -0.000) 2.365 1.966 ( -1.295 2.244 -0.000) 2.591 2.067 ( -2.461 4.263 -0.000) 4.922 2.501 ( -1.118 1.937 0.000) 2.237 2.788 ( -0.365 0.632 -0.000) 0.729 2.826 ( -1.886 3.267 0.000) 3.772 2.966 ( -0.052 0.089 0.000) 0.103 4.036 ( -0.435 0.753 0.000) 0.870 4.220 ( 1.840 -3.187 -0.000) 3.680 6.428 ( 0.723 -1.252 0.000) 1.446 6.449 ( 0.679 -1.177 -0.000) 1.359 6.953 ( 0.129 -0.223 -0.000) 0.257 8.322 ( -0.611 1.058 0.000) 1.221 8.374 ( -0.614 1.063 -0.000) 1.227 8.694 ( 0.919 -1.592 0.000) 1.838 ======================= Grid point 29 (14/126) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 7.983 13.828 0.000) 15.967 1.549 ( 8.969 15.535 0.000) 17.938 2.174 ( 3.191 5.526 0.000) 6.381 2.410 ( 8.619 14.929 0.000) 17.239 2.611 ( -0.559 -0.968 0.000) 1.118 2.921 ( -1.670 -2.893 0.000) 3.340 2.952 ( 5.807 10.057 0.000) 11.613 3.301 ( 0.218 0.378 0.000) 0.437 3.910 ( 1.675 2.900 0.000) 3.349 6.658 ( -3.051 -5.285 0.000) 6.103 6.888 ( -5.478 -9.487 0.000) 10.955 7.204 ( -2.229 -3.861 0.000) 4.458 8.174 ( 0.681 1.179 0.000) 1.361 8.391 ( 1.833 3.174 0.000) 3.665 8.867 ( -2.971 -5.147 0.000) 5.943 ======================= Grid point 30 (15/126) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 8.854 10.409 -0.676) 13.682 1.822 ( 7.539 11.422 0.535) 13.697 2.187 ( -1.696 -1.021 2.396) 3.108 2.589 ( -1.610 -0.389 -1.038) 1.955 2.678 ( 6.343 9.628 -2.165) 11.731 2.869 ( -4.160 5.693 -7.864) 10.561 3.056 ( 0.400 -1.670 5.857) 6.103 3.446 ( 12.609 7.040 5.724) 15.535 3.997 ( 3.611 5.218 -1.005) 6.424 6.557 ( -3.101 -4.635 0.103) 5.578 6.698 ( -6.147 -8.970 -0.068) 10.874 7.114 ( -3.686 -4.031 0.097) 5.463 8.214 ( 2.167 1.791 0.124) 2.813 8.440 ( 0.105 3.451 1.574) 3.794 8.764 ( -2.640 -5.745 -2.638) 6.851 ======================= Grid point 31 (16/126) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 8.197 6.005 -1.324) 10.247 1.999 ( 2.079 6.724 -1.915) 7.294 2.144 ( -1.351 -0.381 4.848) 5.048 2.555 ( -2.886 2.497 0.865) 3.913 2.794 ( 1.228 2.546 -2.590) 3.834 2.889 ( -2.408 8.344 -6.283) 10.719 3.012 ( -2.080 -2.005 2.974) 4.146 3.756 ( 15.160 5.138 9.027) 18.376 4.105 ( 3.199 3.679 -3.662) 6.098 6.470 ( -2.308 -3.735 0.441) 4.413 6.526 ( -4.763 -6.893 -0.452) 8.391 7.016 ( -3.357 -3.291 -0.006) 4.701 8.274 ( 2.433 2.366 0.177) 3.398 8.452 ( -2.458 2.753 2.275) 4.336 8.683 ( -0.470 -4.949 -3.429) 6.039 ======================= Grid point 32 (17/126) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 4.415 0.733 -0.806) 4.547 2.025 ( -2.352 3.210 -1.535) 4.265 2.145 ( -1.228 2.884 2.521) 4.022 2.555 ( -1.596 4.304 1.626) 4.870 2.800 ( -0.684 -0.229 -1.867) 2.001 2.925 ( -3.368 8.106 -2.545) 9.139 2.971 ( -0.879 -0.722 1.376) 1.786 4.004 ( 8.410 3.124 7.557) 11.730 4.145 ( 0.916 -3.001 -5.524) 6.353 6.410 ( -0.951 -2.923 0.705) 3.154 6.428 ( -0.666 -3.061 -0.704) 3.211 6.952 ( -1.098 -1.713 -0.025) 2.035 8.334 ( 1.415 2.723 -0.080) 3.069 8.418 ( -3.266 1.300 1.100) 3.684 8.653 ( 1.257 -3.249 -1.423) 3.763 ======================= Grid point 43 (18/126) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 4.889 8.468 0.000) 9.778 2.015 ( 4.714 8.165 0.000) 9.428 2.151 ( -1.235 -2.139 0.000) 2.470 2.594 ( 0.352 0.610 0.000) 0.705 2.796 ( 1.595 2.763 0.000) 3.191 2.982 ( 3.198 5.539 0.000) 6.395 3.016 ( -1.287 -2.229 0.000) 2.574 3.626 ( 6.499 11.257 0.000) 12.999 4.098 ( 2.553 4.423 0.000) 5.107 6.471 ( -2.372 -4.109 0.000) 4.745 6.532 ( -4.504 -7.801 0.000) 9.008 7.030 ( -2.585 -4.477 0.000) 5.170 8.265 ( 1.896 3.284 0.000) 3.792 8.496 ( 1.145 1.984 0.000) 2.290 8.654 ( -2.982 -5.166 0.000) 5.965 ======================= Grid point 44 (19/126) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 3.863 3.667 -0.204) 5.330 2.097 ( -2.155 3.282 -2.536) 4.674 2.150 ( 2.524 1.091 3.020) 4.084 2.613 ( -0.199 3.305 0.996) 3.457 2.805 ( -0.716 -1.179 -1.148) 1.794 2.976 ( -1.048 -1.500 0.026) 1.830 3.071 ( -1.522 9.427 -1.483) 9.664 3.856 ( 10.453 5.307 3.853) 12.340 4.136 ( -0.711 -0.815 -2.036) 2.305 6.403 ( -1.709 -3.094 0.599) 3.585 6.414 ( -1.966 -4.356 -0.597) 4.817 6.954 ( -1.768 -2.915 -0.015) 3.409 8.333 ( 2.137 3.540 -0.010) 4.135 8.496 ( -3.713 1.644 1.598) 4.364 8.590 ( 1.471 -4.481 -1.814) 5.053 ======================= Grid point 45 (20/126) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 0.160 -0.278 -0.000) 0.321 2.090 ( -1.957 3.390 -0.000) 3.915 2.179 ( -0.167 0.289 0.000) 0.334 2.636 ( -2.141 3.709 0.000) 4.283 2.783 ( 0.812 -1.406 -0.000) 1.623 2.959 ( 0.304 -0.527 0.000) 0.609 3.105 ( -5.451 9.442 0.000) 10.903 4.037 ( 2.465 -4.269 -0.000) 4.930 4.063 ( 0.081 -0.141 0.000) 0.163 6.366 ( 0.770 -1.333 0.000) 1.539 6.382 ( 1.025 -1.775 -0.000) 2.050 6.924 ( 0.641 -1.110 -0.000) 1.281 8.385 ( -1.088 1.885 0.000) 2.176 8.450 ( -1.429 2.475 0.000) 2.858 8.587 ( 2.039 -3.532 -0.000) 4.078 ======================= Grid point 58 (21/126) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 0.759 1.314 0.000) 1.518 2.139 ( 0.782 1.355 0.000) 1.564 2.167 ( 0.110 0.191 0.000) 0.221 2.680 ( 1.935 3.351 0.000) 3.869 2.761 ( -1.652 -2.861 0.000) 3.304 2.953 ( -0.382 -0.661 0.000) 0.764 3.216 ( 2.561 4.436 0.000) 5.122 3.962 ( 3.227 5.589 0.000) 6.454 4.077 ( -2.727 -4.723 0.000) 5.454 6.357 ( -0.711 -1.232 0.000) 1.423 6.362 ( -0.780 -1.350 0.000) 1.559 6.913 ( -0.682 -1.181 0.000) 1.364 8.401 ( 1.685 2.919 0.000) 3.370 8.508 ( -1.021 -1.769 0.000) 2.043 8.522 ( -0.443 -0.767 0.000) 0.886 ======================= Grid point 181 (22/126) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 0.000 -0.000 24.530) 24.530 0.468 ( 0.000 0.000 24.530) 24.530 0.713 ( 0.000 0.000 37.695) 37.695 2.126 ( 0.000 -0.000 -7.529) 7.529 2.126 ( 0.000 0.000 -7.529) 7.529 2.717 ( 0.000 -0.000 1.797) 1.797 2.717 ( -0.000 0.000 1.797) 1.797 3.599 ( 0.000 -0.000 -20.419) 20.419 4.178 ( 0.000 0.000 10.493) 10.493 7.310 ( 0.000 0.000 -1.289) 1.289 7.350 ( 0.000 -0.000 2.970) 2.970 7.350 ( -0.000 -0.000 2.970) 2.970 8.174 ( 0.000 -0.000 -1.854) 1.854 8.174 ( 0.000 0.000 -1.854) 1.854 8.356 ( -0.000 0.000 0.724) 0.724 ======================= Grid point 182 (23/126) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 13.714 7.918 10.764) 19.148 0.533 ( 5.665 3.271 21.500) 22.474 1.120 ( 24.772 14.302 27.689) 39.810 2.120 ( 0.126 0.073 -7.567) 7.568 2.202 ( 5.658 3.267 -9.107) 11.208 2.713 ( -0.688 -0.397 1.828) 1.993 2.916 ( 11.240 6.490 -7.042) 14.766 3.507 ( -6.010 -3.470 -9.709) 11.934 4.003 ( -7.576 -4.374 9.714) 13.073 6.986 ( -9.079 -5.242 3.276) 10.984 7.357 ( -0.253 -0.146 3.356) 3.368 7.399 ( -5.931 -3.424 9.165) 11.441 8.159 ( -0.605 -0.349 -2.235) 2.342 8.205 ( 5.582 3.223 -3.974) 7.572 8.729 ( 10.928 6.309 -16.275) 20.594 ======================= Grid point 183 (24/126) ======================= q-point: ( 0.15 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 9.687 5.593 15.240) 18.905 0.926 ( 20.214 11.671 -2.217) 23.446 1.688 ( 25.035 14.454 19.159) 34.681 2.138 ( 1.558 0.900 -6.643) 6.883 2.332 ( 4.937 2.850 -14.253) 15.351 2.687 ( -1.520 -0.877 1.403) 2.246 3.125 ( 8.243 4.759 1.222) 9.596 3.400 ( -3.211 -1.854 -2.133) 4.277 3.897 ( -2.544 -1.469 1.017) 3.109 6.836 ( -5.675 -3.276 0.586) 6.579 7.215 ( -9.591 -5.538 3.906) 11.744 7.332 ( -2.150 -1.241 2.987) 3.884 8.154 ( 0.320 0.185 -1.972) 2.006 8.331 ( 4.936 2.850 2.453) 6.205 8.817 ( -0.459 -0.265 -11.467) 11.479 ======================= Grid point 184 (25/126) ======================= q-point: ( 0.23 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 11.222 6.479 8.633) 15.570 1.353 ( 17.519 10.114 -4.181) 20.656 2.179 ( 16.570 9.567 6.532) 20.217 2.190 ( 2.946 1.701 -3.860) 5.145 2.409 ( 3.662 2.114 -12.155) 12.870 2.652 ( -1.454 -0.839 0.035) 1.679 3.251 ( -0.469 -0.271 2.013) 2.085 3.424 ( 8.954 5.170 7.660) 12.868 3.880 ( 0.997 0.575 -0.872) 1.444 6.715 ( -5.210 -3.008 -0.032) 6.016 6.991 ( -10.206 -5.893 -0.463) 11.794 7.259 ( -4.302 -2.484 2.143) 5.410 8.177 ( 1.678 0.969 -1.267) 2.315 8.416 ( 2.672 1.542 5.754) 6.529 8.768 ( -3.308 -1.910 -9.415) 10.160 ======================= Grid point 185 (26/126) ======================= q-point: ( 0.31 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 10.614 6.128 2.075) 12.430 1.685 ( 11.747 6.782 -4.520) 14.298 2.253 ( 2.188 1.264 1.800) 3.102 2.309 ( -0.063 -0.037 -13.204) 13.204 2.612 ( 10.252 5.919 5.585) 13.089 2.634 ( 0.189 0.109 -3.098) 3.105 3.175 ( -4.477 -2.585 1.283) 5.327 3.719 ( 15.062 8.696 8.044) 19.162 3.935 ( 3.758 2.170 2.235) 4.881 6.604 ( -4.660 -2.691 -0.239) 5.386 6.769 ( -9.479 -5.473 -1.869) 11.104 7.149 ( -5.198 -3.001 1.486) 6.184 8.223 ( 2.340 1.351 -0.678) 2.785 8.451 ( 0.447 0.258 6.139) 6.161 8.691 ( -3.138 -1.811 -8.559) 9.294 ======================= Grid point 186 (27/126) ======================= q-point: ( 0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 8.703 5.025 -3.899) 10.779 1.866 ( 4.839 2.794 -4.223) 7.004 2.262 ( -1.717 -0.991 7.364) 7.627 2.317 ( 0.967 0.558 -10.172) 10.233 2.669 ( 2.829 1.634 -5.546) 6.437 2.768 ( 4.091 2.362 4.151) 6.288 3.082 ( -3.570 -2.061 2.574) 4.860 3.956 ( 3.591 2.073 -6.747) 7.919 4.108 ( 12.563 7.253 14.783) 20.712 6.510 ( -3.677 -2.123 -0.988) 4.359 6.581 ( -7.029 -4.058 -0.661) 8.143 7.042 ( -4.135 -2.387 1.288) 4.945 8.273 ( 1.906 1.101 -0.435) 2.244 8.435 ( -1.742 -1.006 3.897) 4.386 8.647 ( -0.551 -0.318 -6.296) 6.328 ======================= Grid point 187 (28/126) ======================= q-point: ( 0.46 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 6.064 3.501 -8.005) 10.635 1.950 ( 3.766 2.174 0.132) 4.351 2.180 ( -5.297 -3.058 8.590) 10.545 2.311 ( -2.349 -1.356 -11.735) 12.044 2.739 ( 2.917 1.684 -4.184) 5.371 2.835 ( 2.814 1.625 3.215) 4.571 3.021 ( -1.982 -1.144 4.100) 4.695 3.966 ( -2.249 -1.299 -6.894) 7.367 4.340 ( 6.596 3.808 11.455) 13.756 6.442 ( -2.374 -1.371 -2.157) 3.488 6.476 ( -1.863 -1.075 1.326) 2.527 6.977 ( -1.517 -0.876 1.356) 2.216 8.303 ( 0.726 0.419 -0.397) 0.927 8.389 ( -2.045 -1.181 1.212) 2.654 8.664 ( 1.880 1.086 -3.274) 3.928 ======================= Grid point 188 (29/126) ======================= q-point: (-0.46 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 1.023 0.591 -7.305) 7.400 2.035 ( 1.545 0.892 7.649) 7.855 2.049 ( -5.472 -3.159 5.661) 8.484 2.232 ( -1.968 -1.136 -17.673) 17.818 2.783 ( 0.867 0.501 -1.895) 2.143 2.900 ( 2.633 1.520 1.996) 3.637 2.987 ( -1.170 -0.676 4.866) 5.050 3.855 ( -7.678 -4.433 -8.009) 11.947 4.371 ( -3.787 -2.186 9.788) 10.720 6.427 ( 1.312 0.758 -1.420) 2.077 6.491 ( 2.928 1.690 0.519) 3.420 6.977 ( 1.543 0.891 1.382) 2.254 8.304 ( -0.615 -0.355 -0.359) 0.796 8.351 ( -1.307 -0.755 -0.278) 1.535 8.725 ( 3.593 2.074 -0.775) 4.220 ======================= Grid point 189 (30/126) ======================= q-point: (-0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( -9.341 -5.393 2.128) 10.994 1.907 ( -10.584 -6.111 -1.257) 12.286 1.994 ( 0.781 0.451 -3.980) 4.081 2.338 ( 8.617 4.975 -9.362) 13.662 2.778 ( -1.173 -0.677 -0.080) 1.357 2.918 ( -2.249 -1.299 4.039) 4.802 2.976 ( 0.612 0.353 2.075) 2.192 3.631 ( -11.909 -6.876 -7.155) 15.502 4.203 ( -9.995 -5.771 7.369) 13.694 6.491 ( 4.064 2.346 -1.317) 4.874 6.600 ( 6.601 3.811 -0.333) 7.629 7.039 ( 3.761 2.172 1.179) 4.500 8.279 ( -1.532 -0.885 -0.201) 1.781 8.326 ( -1.026 -0.592 -1.080) 1.603 8.819 ( 4.637 2.677 1.217) 5.490 ======================= Grid point 190 (31/126) ======================= q-point: (-0.31 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -13.922 -8.038 7.252) 17.636 1.625 ( -14.370 -8.296 -4.176) 17.110 2.042 ( 2.723 1.572 -7.489) 8.122 2.508 ( 4.030 2.327 -7.015) 8.418 2.741 ( -1.901 -1.097 1.105) 2.457 2.778 ( -9.897 -5.714 -1.627) 11.543 2.990 ( -0.111 -0.064 6.162) 6.163 3.377 ( -8.956 -5.171 -2.722) 10.694 3.987 ( -8.145 -4.702 2.457) 9.720 6.597 ( 5.238 3.024 -0.449) 6.065 6.771 ( 8.455 4.881 -1.648) 9.901 7.133 ( 4.369 2.523 0.834) 5.114 8.242 ( -1.648 -0.951 0.036) 1.903 8.301 ( -1.323 -0.764 -1.248) 1.973 8.922 ( 4.303 2.484 1.895) 5.318 ======================= Grid point 191 (32/126) ======================= q-point: (-0.23 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( -13.823 -7.981 10.544) 19.130 1.268 ( -17.561 -10.139 -4.630) 20.800 2.097 ( 2.010 1.160 -7.433) 7.787 2.284 ( -21.638 -12.493 12.040) 27.735 2.638 ( -5.695 -3.288 -23.916) 24.803 2.705 ( -1.162 -0.671 1.585) 2.077 2.970 ( -0.130 -0.075 13.137) 13.138 3.289 ( 0.449 0.259 -2.591) 2.643 3.873 ( -1.931 -1.115 -1.164) 2.515 6.719 ( 5.549 3.204 0.683) 6.444 6.971 ( 9.489 5.479 -1.412) 11.048 7.223 ( 3.554 2.052 0.715) 4.166 8.210 ( -1.078 -0.622 0.094) 1.248 8.263 ( -2.159 -1.246 -1.348) 2.834 8.997 ( 2.081 1.202 0.331) 2.426 ======================= Grid point 192 (33/126) ======================= q-point: (-0.15 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( -10.542 -6.086 15.333) 19.577 0.851 ( -19.307 -11.147 -2.444) 22.427 1.732 ( -26.510 -15.305 18.932) 35.992 2.128 ( 0.746 0.430 -6.993) 7.046 2.426 ( -11.400 -6.582 -14.437) 19.537 2.693 ( 0.090 0.052 1.555) 1.558 2.982 ( -0.537 -0.310 0.370) 0.722 3.348 ( 4.560 2.633 -4.332) 6.819 3.889 ( 2.911 1.681 0.783) 3.452 6.843 ( 5.655 3.265 1.691) 6.745 7.192 ( 10.117 5.841 2.848) 12.024 7.288 ( 2.268 1.310 1.168) 2.868 8.194 ( -0.471 -0.272 -0.303) 0.623 8.202 ( -3.339 -1.928 -2.913) 4.833 8.996 ( -2.839 -1.639 -4.936) 5.925 ======================= Grid point 193 (34/126) ======================= q-point: (-0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( -11.199 -6.466 12.027) 17.660 0.528 ( -5.448 -3.145 21.368) 22.274 1.138 ( -25.889 -14.947 27.206) 40.421 2.134 ( -0.157 -0.091 -7.105) 7.107 2.204 ( -7.382 -4.262 -9.686) 12.902 2.704 ( 0.693 0.400 1.588) 1.778 2.891 ( -8.085 -4.668 -6.622) 11.446 3.491 ( 7.605 4.391 -9.670) 13.062 4.000 ( 7.698 4.445 9.515) 13.021 6.992 ( 9.086 5.246 4.096) 11.262 7.327 ( 1.335 0.771 2.081) 2.590 7.397 ( 6.874 3.969 9.689) 12.525 8.129 ( -2.285 -1.319 -6.509) 7.023 8.185 ( -0.376 -0.217 -1.079) 1.163 8.812 ( -16.025 -9.252 -14.871) 23.739 ======================= Grid point 195 (35/126) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( 5.909 9.805 16.480) 20.066 0.775 ( 13.788 17.717 -0.219) 22.450 1.546 ( 13.183 26.176 21.178) 36.159 2.147 ( 0.928 1.411 -7.044) 7.244 2.319 ( 2.242 9.469 -12.665) 15.971 2.695 ( -0.500 -0.976 1.607) 1.945 3.026 ( 7.201 3.401 -1.907) 8.189 3.398 ( -1.255 -6.050 -4.325) 7.542 3.912 ( -1.925 -3.884 2.472) 4.990 6.873 ( -3.714 -5.818 1.513) 7.067 7.261 ( -4.797 -9.977 5.080) 12.180 7.324 ( 0.725 -2.542 2.382) 3.558 8.142 ( -0.289 -0.018 -2.816) 2.831 8.265 ( 5.920 2.701 -0.434) 6.521 8.898 ( -4.174 6.776 -9.452) 12.356 ======================= Grid point 196 (36/126) ======================= q-point: ( 0.15 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 7.908 11.221 11.559) 17.946 1.193 ( 15.688 15.278 -4.185) 22.295 2.004 ( 14.323 15.746 10.908) 23.918 2.202 ( 2.717 5.046 -4.701) 7.412 2.426 ( 0.381 7.779 -15.265) 17.137 2.667 ( -1.474 -1.029 0.818) 1.975 3.192 ( 8.517 1.960 6.497) 10.890 3.346 ( 1.488 -2.802 0.332) 3.190 3.873 ( 0.002 -0.634 -1.083) 1.255 6.756 ( -4.183 -4.756 0.279) 6.340 7.064 ( -7.148 -9.370 0.494) 11.795 7.287 ( -2.008 -3.116 2.063) 4.243 8.148 ( 1.412 -0.151 -1.814) 2.303 8.377 ( 4.366 2.021 3.179) 5.767 8.845 ( -6.081 1.520 -6.906) 9.326 ======================= Grid point 197 (37/126) ======================= q-point: ( 0.23 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 8.224 10.876 6.278) 15.011 1.565 ( 12.710 11.313 -4.488) 17.598 2.213 ( 4.010 1.364 -0.844) 4.319 2.331 ( 0.748 6.009 -10.940) 12.504 2.556 ( 5.990 11.402 1.159) 12.932 2.637 ( -0.795 -0.659 -1.284) 1.648 3.211 ( -2.784 -3.209 1.194) 4.413 3.531 ( 15.683 5.662 11.046) 20.000 3.901 ( 2.423 1.827 -1.048) 3.210 6.643 ( -4.040 -4.279 -0.126) 5.886 6.850 ( -7.984 -8.303 -1.604) 11.630 7.200 ( -4.307 -3.541 1.441) 5.759 8.186 ( 2.784 0.479 -0.983) 2.991 8.447 ( 1.854 1.680 4.762) 5.379 8.745 ( -5.554 -1.150 -6.698) 8.776 ======================= Grid point 198 (38/126) ======================= q-point: ( 0.31 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 7.238 9.612 1.165) 12.088 1.815 ( 6.524 6.422 -4.921) 10.393 2.253 ( 1.318 -1.071 2.199) 2.779 2.361 ( -2.559 5.825 -9.063) 11.074 2.645 ( 1.787 1.208 -5.047) 5.489 2.739 ( 4.016 6.064 3.877) 8.242 3.121 ( -3.689 -2.757 1.937) 4.996 3.871 ( 15.124 6.891 5.886) 17.631 3.976 ( 4.662 2.083 3.588) 6.241 6.541 ( -3.437 -3.709 -0.514) 5.082 6.648 ( -7.057 -6.694 -1.301) 9.813 7.089 ( -4.576 -3.283 1.087) 5.736 8.242 ( 2.824 0.996 -0.442) 3.027 8.469 ( -1.329 1.542 4.704) 5.125 8.656 ( -2.495 -2.068 -6.731) 7.471 ======================= Grid point 199 (39/126) ======================= q-point: ( 0.38 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 4.999 7.687 -3.100) 9.679 1.924 ( 2.461 3.279 -3.024) 5.095 2.235 ( -2.750 -1.448 6.755) 7.436 2.365 ( -3.163 4.274 -9.113) 10.551 2.711 ( 3.076 2.773 -5.142) 6.602 2.818 ( 1.579 2.560 2.542) 3.939 3.049 ( -2.530 -1.250 3.488) 4.487 3.994 ( -0.918 1.876 -6.025) 6.376 4.200 ( 13.229 2.035 12.149) 18.076 6.462 ( -2.269 -2.782 -1.703) 3.974 6.500 ( -3.881 -4.099 0.818) 5.704 6.998 ( -2.731 -2.137 1.085) 3.633 8.293 ( 1.693 1.313 -0.304) 2.164 8.432 ( -3.661 0.360 2.242) 4.308 8.636 ( 1.504 -0.822 -4.352) 4.677 ======================= Grid point 200 (40/126) ======================= q-point: ( 0.46 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 1.667 3.276 -5.606) 6.703 2.005 ( 3.474 3.271 3.524) 5.932 2.140 ( -6.372 -0.933 6.069) 8.848 2.316 ( -6.180 2.720 -13.313) 14.927 2.779 ( 1.527 2.567 -2.759) 4.066 2.871 ( 2.395 1.791 1.875) 3.530 3.009 ( -1.610 0.037 4.489) 4.769 3.937 ( -5.974 -2.011 -7.028) 9.440 4.348 ( 4.055 -2.640 9.865) 10.987 6.415 ( -0.155 -1.232 -1.302) 1.799 6.457 ( 1.369 -0.920 0.858) 1.859 6.965 ( 0.293 -0.402 1.175) 1.276 8.318 ( -0.481 1.151 -0.367) 1.301 8.378 ( -2.358 0.046 0.355) 2.385 8.676 ( 3.430 0.091 -1.808) 3.878 ======================= Grid point 202 (41/126) ======================= q-point: (-0.46 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( -4.262 -3.541 -1.684) 5.791 2.023 ( -7.688 -1.857 0.238) 7.913 2.036 ( -2.775 1.852 3.504) 4.839 2.308 ( 1.786 8.200 -12.150) 14.767 2.800 ( -1.228 1.198 -1.219) 2.105 2.919 ( 1.235 0.155 1.475) 1.930 2.994 ( -1.048 1.679 4.465) 4.884 3.757 ( -10.640 -5.782 -7.104) 14.039 4.286 ( -5.743 -5.830 7.989) 11.437 6.443 ( 3.385 0.785 -1.287) 3.705 6.518 ( 5.697 1.113 0.336) 5.815 6.999 ( 3.103 1.280 1.110) 3.535 8.291 ( -2.148 -1.180 -0.339) 2.474 8.363 ( -1.343 2.139 -0.719) 2.626 8.749 ( 5.052 0.125 0.345) 5.065 ======================= Grid point 203 (42/126) ======================= q-point: (-0.38 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( -11.466 -6.416 4.856) 14.008 1.809 ( -13.680 -3.699 -3.439) 14.582 2.044 ( 0.138 3.954 -5.077) 6.437 2.465 ( 5.566 6.982 -7.592) 11.720 2.770 ( -2.622 -0.289 -0.598) 2.705 2.866 ( -6.117 -4.421 1.159) 7.636 3.017 ( 0.036 4.176 4.431) 6.089 3.497 ( -11.935 -6.357 -3.455) 13.957 4.091 ( -9.440 -5.309 4.364) 11.677 6.530 ( 5.296 1.558 -0.937) 5.599 6.659 ( 8.766 2.280 -0.841) 9.096 7.083 ( 4.530 2.282 0.869) 5.146 8.239 ( -1.740 -2.408 -0.535) 3.019 8.358 ( -2.385 3.067 -0.768) 3.960 8.841 ( 5.999 -0.571 1.590) 6.232 ======================= Grid point 204 (43/126) ======================= q-point: (-0.31 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( -14.600 -5.087 8.416) 17.603 1.508 ( -17.912 -3.506 -4.531) 18.806 2.092 ( 0.753 3.212 -6.667) 7.439 2.511 ( -11.707 -3.070 4.599) 12.947 2.667 ( -3.984 -4.524 -15.184) 16.337 2.713 ( -2.616 -2.604 -1.505) 3.986 3.048 ( -3.282 6.462 11.557) 13.642 3.307 ( -4.328 -1.724 -0.452) 4.680 3.919 ( -5.631 -2.376 -0.197) 6.115 6.642 ( 6.137 1.550 -0.012) 6.329 6.844 ( 10.262 2.708 -1.780) 10.762 7.182 ( 4.267 2.410 0.736) 4.956 8.191 ( -0.936 -2.803 -0.807) 3.064 8.341 ( -3.395 3.476 -0.119) 4.860 8.926 ( 5.296 -2.167 0.979) 5.805 ======================= Grid point 205 (44/126) ======================= q-point: (-0.23 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -14.367 -2.312 12.016) 18.871 1.148 ( -21.685 -1.861 -4.422) 22.210 2.037 ( -18.161 -6.911 9.363) 21.570 2.177 ( -8.038 1.786 -3.117) 8.805 2.535 ( -8.781 -6.655 -18.280) 21.343 2.684 ( 0.761 -1.044 1.529) 2.002 3.048 ( -3.834 7.018 8.581) 11.730 3.307 ( 2.708 1.532 -2.676) 4.103 3.867 ( 0.312 0.199 -1.239) 1.293 6.760 ( 6.377 0.970 0.780) 6.498 7.051 ( 11.271 2.644 -0.141) 11.578 7.265 ( 3.005 2.091 1.159) 3.840 8.156 ( -0.174 -2.368 -1.554) 2.838 8.311 ( -4.473 3.757 0.415) 5.856 8.962 ( 2.454 -4.742 -2.339) 5.829 ======================= Grid point 210 (45/126) ======================= q-point: ( 0.15 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 6.397 12.692 8.757) 16.694 1.493 ( 10.804 15.223 -4.648) 19.238 2.155 ( 3.830 0.315 -3.613) 5.275 2.410 ( 2.694 16.005 -1.032) 16.263 2.604 ( 0.375 6.919 -14.484) 16.057 2.656 ( -1.589 1.497 3.548) 4.166 3.186 ( 3.885 -2.665 5.858) 7.518 3.339 ( 9.402 2.867 6.784) 11.944 3.893 ( 1.435 3.282 -1.703) 3.966 6.657 ( -3.155 -5.463 0.016) 6.309 6.874 ( -5.476 -9.992 -1.532) 11.497 7.214 ( -1.862 -4.423 1.022) 4.907 8.161 ( 0.858 1.519 -1.266) 2.155 8.409 ( 4.250 1.216 1.711) 4.741 8.846 ( -7.168 -1.420 -2.018) 7.581 ======================= Grid point 211 (46/126) ======================= q-point: ( 0.23 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 6.559 10.724 5.859) 13.870 1.776 ( 7.589 10.248 -4.968) 13.686 2.204 ( 2.909 -1.637 -1.205) 3.549 2.507 ( -4.471 10.291 -6.872) 13.157 2.632 ( 1.024 1.557 -7.961) 8.176 2.747 ( 3.015 7.202 2.931) 8.340 3.145 ( -2.404 -3.234 1.839) 4.429 3.631 ( 17.569 4.322 12.047) 21.736 3.968 ( 1.934 5.465 -1.908) 6.103 6.554 ( -3.042 -4.819 -0.421) 5.715 6.685 ( -6.047 -8.473 -1.256) 10.485 7.122 ( -3.636 -4.436 0.715) 5.780 8.208 ( 2.541 1.958 -0.659) 3.274 8.476 ( 2.422 1.222 2.009) 3.375 8.710 ( -6.446 -2.467 -2.735) 7.424 ======================= Grid point 212 (47/126) ======================= q-point: ( 0.31 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 5.664 8.629 4.030) 11.081 1.929 ( 2.065 5.380 -5.542) 7.995 2.229 ( 1.491 -1.356 3.284) 3.854 2.505 ( -5.135 7.436 -4.459) 10.076 2.699 ( 2.036 5.120 -8.094) 9.791 2.827 ( 0.991 3.287 1.081) 3.599 3.077 ( -2.482 -1.647 2.801) 4.088 3.955 ( 16.864 1.256 10.707) 20.015 4.036 ( -0.323 4.264 -3.293) 5.398 6.466 ( -2.240 -3.862 -0.901) 4.555 6.522 ( -4.566 -6.093 0.191) 7.617 7.022 ( -3.255 -3.530 0.611) 4.841 8.274 ( 2.503 2.352 -0.250) 3.444 8.501 ( -2.144 1.582 2.799) 3.865 8.608 ( -1.300 -2.851 -4.224) 5.260 ======================= Grid point 213 (48/126) ======================= q-point: ( 0.38 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 1.830 5.128 2.380) 5.942 1.994 ( 1.777 3.896 -1.931) 4.697 2.207 ( -2.554 -1.583 3.279) 4.448 2.479 ( -6.781 7.047 -6.760) 11.889 2.775 ( 2.270 3.330 -2.772) 4.891 2.870 ( 0.489 3.430 -1.117) 3.640 3.037 ( -1.532 0.296 3.624) 3.946 4.018 ( -4.752 0.126 -5.163) 7.018 4.189 ( 11.265 -2.691 8.875) 14.592 6.408 ( -1.045 -2.583 -1.158) 3.017 6.431 ( -0.596 -2.892 1.300) 3.226 6.959 ( -0.911 -1.906 0.688) 2.222 8.331 ( 1.209 2.584 -0.282) 2.866 8.439 ( -4.637 0.303 0.965) 4.746 8.615 ( 3.062 -1.361 -2.300) 4.064 ======================= Grid point 214 (49/126) ======================= q-point: (-0.54 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( -3.401 -0.201 0.921) 3.530 2.068 ( 1.621 3.212 3.619) 5.104 2.124 ( -5.484 -1.245 -0.000) 5.624 2.432 ( -5.814 8.160 -8.928) 13.420 2.834 ( 0.555 2.413 -0.080) 2.478 2.902 ( 0.478 1.522 -1.377) 2.107 3.030 ( -0.998 2.483 3.623) 4.504 3.878 ( -9.360 -3.999 -5.288) 11.470 4.264 ( 2.145 -5.159 6.719) 8.739 6.398 ( 1.974 -0.536 -0.640) 2.143 6.440 ( 3.572 -0.788 0.732) 3.730 6.960 ( 2.168 -0.144 0.723) 2.290 8.333 ( -3.220 0.161 -0.182) 3.229 8.402 ( -0.695 2.685 -0.459) 2.811 8.662 ( 4.206 -1.588 -0.419) 4.515 ======================= Grid point 215 (50/126) ======================= q-point: (-0.46 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( -8.277 -3.339 3.334) 9.528 1.984 ( -9.690 -1.846 -3.796) 10.570 2.098 ( -1.154 3.886 1.175) 4.221 2.477 ( 1.114 7.637 -6.322) 9.976 2.826 ( -3.216 1.273 -1.608) 3.815 2.896 ( -2.086 -2.906 -1.354) 3.825 3.053 ( 0.419 3.880 3.927) 5.536 3.652 ( -12.169 -3.470 -1.570) 12.751 4.175 ( -5.919 -5.119 3.945) 8.764 6.456 ( 4.549 0.538 -0.974) 4.683 6.533 ( 7.502 0.380 0.240) 7.515 7.023 ( 4.540 1.037 0.629) 4.700 8.268 ( -3.543 -0.910 -0.427) 3.682 8.422 ( -1.272 3.586 -0.908) 3.911 8.725 ( 5.659 -2.540 0.955) 6.276 ======================= Grid point 216 (51/126) ======================= q-point: (-0.38 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( -12.292 -2.824 6.317) 14.106 1.767 ( -14.513 -0.703 -4.479) 15.205 2.128 ( -0.200 4.403 -3.723) 5.770 2.566 ( 1.905 2.851 -3.009) 4.562 2.730 ( -8.348 -8.133 -12.780) 17.296 2.767 ( -6.283 -1.343 4.183) 7.667 3.117 ( 2.032 4.251 4.590) 6.578 3.448 ( -11.463 3.464 5.813) 13.311 4.009 ( -7.793 -3.140 0.497) 8.416 6.550 ( 5.852 0.604 -0.572) 5.911 6.688 ( 10.075 0.679 -1.090) 10.157 7.119 ( 5.340 1.215 0.599) 5.509 8.205 ( -2.835 -0.907 -0.774) 3.076 8.424 ( -2.432 3.438 -0.057) 4.212 8.796 ( 6.216 -3.862 0.623) 7.345 ======================= Grid point 224 (52/126) ======================= q-point: ( 0.23 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 4.736 8.908 5.892) 11.683 1.953 ( 2.912 7.908 -5.668) 10.156 2.172 ( 3.295 -1.477 1.735) 4.006 2.571 ( 1.694 -0.581 -1.999) 2.684 2.792 ( -2.895 9.856 -8.684) 13.451 2.838 ( 1.701 3.196 -0.459) 3.650 3.095 ( -1.024 -1.685 2.259) 2.999 3.707 ( 13.605 4.371 7.539) 16.156 4.093 ( -0.399 6.316 -0.505) 6.348 6.464 ( -2.192 -4.344 -0.748) 4.923 6.534 ( -4.314 -6.918 0.142) 8.155 7.033 ( -2.632 -4.546 0.393) 5.267 8.261 ( 2.161 3.350 -0.382) 4.005 8.489 ( 3.378 -0.086 -0.482) 3.413 8.657 ( -6.350 -2.749 0.082) 6.920 ======================= Grid point 225 (53/126) ======================= q-point: ( 0.31 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 3.835 6.110 7.792) 10.618 2.024 ( -0.330 4.427 -5.425) 7.009 2.198 ( 1.183 -1.994 2.259) 3.237 2.608 ( -0.040 3.893 -0.986) 4.016 2.794 ( -2.160 1.767 -1.538) 3.186 2.909 ( 0.603 5.186 -4.811) 7.100 3.075 ( -1.403 2.729 0.842) 3.182 3.956 ( 13.053 -0.264 6.286) 14.490 4.096 ( -3.783 1.262 -2.181) 4.545 6.399 ( -1.186 -2.937 -0.648) 3.233 6.423 ( -2.295 -3.985 1.155) 4.741 6.957 ( -1.721 -2.995 0.332) 3.470 8.331 ( 2.059 3.475 -0.190) 4.043 8.524 ( -3.239 0.644 1.346) 3.566 8.550 ( 0.802 -2.949 -2.236) 3.787 ======================= Grid point 226 (54/126) ======================= q-point: ( 0.38 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( -1.816 2.313 7.954) 8.480 2.069 ( 1.465 3.680 -1.738) 4.325 2.168 ( -1.882 -2.385 -0.926) 3.176 2.606 ( -5.626 5.581 -2.428) 8.288 2.806 ( 2.800 -0.285 1.583) 3.229 2.937 ( -0.854 1.816 -2.179) 2.962 3.096 ( -2.271 6.197 -1.167) 6.702 3.985 ( -7.037 -3.026 -2.752) 8.139 4.129 ( 8.099 -2.785 4.275) 9.572 6.370 ( 0.354 -1.217 0.108) 1.272 6.388 ( 1.260 -1.610 0.810) 2.199 6.928 ( 0.737 -1.229 0.358) 1.477 8.382 ( -0.685 2.112 -0.311) 2.242 8.450 ( -2.988 1.372 0.058) 3.288 8.580 ( 3.338 -2.365 -0.734) 4.157 ======================= Grid point 228 (55/126) ======================= q-point: (-0.54 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( -6.785 -0.098 6.252) 9.227 2.076 ( -3.821 -2.502 -4.543) 6.442 2.143 ( 0.033 3.320 2.822) 4.357 2.569 ( -3.994 5.037 -3.349) 7.249 2.843 ( 1.756 -1.427 2.474) 3.353 2.926 ( -2.660 0.480 -4.440) 5.198 3.093 ( -2.556 2.169 -0.173) 3.357 3.825 ( -9.590 0.798 0.578) 9.640 4.173 ( 0.987 -4.182 1.852) 4.680 6.394 ( 3.043 0.053 -0.408) 3.070 6.428 ( 4.698 -0.478 0.889) 4.805 6.958 ( 3.472 -0.055 0.356) 3.491 8.332 ( -4.320 -0.111 -0.167) 4.324 8.469 ( -0.125 3.861 -1.084) 4.012 8.613 ( 4.146 -3.534 0.480) 5.469 ======================= Grid point 239 (56/126) ======================= q-point: ( 0.31 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( 1.776 2.700 11.173) 11.631 2.098 ( -0.313 2.963 -4.009) 4.995 2.150 ( 0.369 -2.589 -1.428) 2.980 2.681 ( 3.513 3.787 0.220) 5.170 2.780 ( -2.774 -2.438 1.519) 3.993 2.949 ( 0.138 0.150 -0.538) 0.575 3.174 ( 1.729 4.175 -4.360) 6.280 3.974 ( 5.610 2.774 1.155) 6.364 4.078 ( -4.944 -3.020 0.040) 5.794 6.361 ( -0.350 -0.886 0.352) 1.015 6.370 ( -1.032 -1.518 0.847) 2.021 6.915 ( -0.704 -1.205 0.227) 1.414 8.398 ( 1.455 2.848 -0.276) 3.210 8.499 ( 1.800 -1.883 -0.700) 2.697 8.525 ( -3.075 -0.512 0.152) 3.121 ======================= Grid point 362 (57/126) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 0.000 -0.000 22.676) 22.676 0.912 ( -0.000 0.000 22.676) 22.676 1.405 ( 0.000 -0.000 35.873) 35.873 1.933 ( 0.000 -0.000 -12.742) 12.742 1.933 ( 0.000 0.000 -12.742) 12.742 2.751 ( 0.000 -0.000 1.593) 1.593 2.751 ( 0.000 0.000 1.593) 1.593 3.172 ( 0.000 -0.000 -25.098) 25.098 4.331 ( -0.000 -0.000 5.953) 5.953 7.281 ( 0.000 -0.000 -1.578) 1.578 7.421 ( 0.000 -0.000 4.187) 4.187 7.421 ( 0.000 0.000 4.187) 4.187 8.128 ( 0.000 -0.000 -2.797) 2.797 8.128 ( 0.000 0.000 -2.797) 2.797 8.372 ( 0.000 0.000 0.869) 0.869 ======================= Grid point 363 (58/126) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 0.308 0.178 21.993) 21.996 0.946 ( 2.919 1.685 21.817) 22.076 1.662 ( 17.986 10.384 29.307) 35.920 1.930 ( 0.492 0.284 -12.482) 12.495 1.974 ( 2.514 1.452 -14.762) 15.044 2.745 ( -0.814 -0.470 1.432) 1.713 2.868 ( 9.943 5.741 -0.141) 11.482 3.193 ( 2.199 1.269 -20.933) 21.087 4.163 ( -11.794 -6.809 6.374) 15.036 7.034 ( -9.841 -5.682 2.028) 11.543 7.427 ( -0.637 -0.368 3.676) 3.749 7.550 ( -5.872 -3.390 6.996) 9.742 8.075 ( 7.353 4.245 -8.733) 12.180 8.113 ( -0.311 -0.179 -2.376) 2.403 8.575 ( 8.460 4.885 -2.443) 10.070 ======================= Grid point 364 (59/126) ======================= q-point: ( 0.15 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 11.828 6.829 10.656) 17.323 1.038 ( 5.058 2.920 18.647) 19.540 1.964 ( 2.744 1.584 -11.645) 12.068 2.000 ( 3.207 1.851 -10.718) 11.340 2.111 ( 17.549 10.132 14.693) 25.030 2.716 ( -1.791 -1.034 1.403) 2.499 3.115 ( 9.467 5.466 -3.655) 11.526 3.287 ( 7.265 4.194 -7.894) 11.519 3.929 ( -7.629 -4.405 1.931) 9.018 6.861 ( -6.463 -3.731 2.089) 7.749 7.272 ( -14.611 -8.436 1.868) 16.974 7.387 ( -2.999 -1.731 2.525) 4.285 8.120 ( 1.037 0.599 -1.382) 1.829 8.316 ( 9.979 5.761 -4.548) 12.388 8.675 ( 1.045 0.603 -2.271) 2.571 ======================= Grid point 365 (60/126) ======================= q-point: ( 0.23 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 5.483 3.166 13.123) 14.571 1.308 ( 14.180 8.187 1.268) 16.423 2.035 ( 1.503 0.868 -15.930) 16.024 2.059 ( 5.793 3.345 -9.725) 11.803 2.495 ( 15.002 8.661 13.801) 22.148 2.669 ( -2.347 -1.355 1.498) 3.097 3.209 ( -0.065 -0.037 -5.175) 5.176 3.521 ( 11.095 6.406 1.439) 12.892 3.872 ( 3.397 1.961 0.207) 3.928 6.726 ( -5.825 -3.363 1.452) 6.881 6.965 ( -12.519 -7.228 -2.387) 14.652 7.297 ( -4.956 -2.861 1.599) 5.942 8.158 ( 2.257 1.303 -0.564) 2.666 8.476 ( 4.553 2.629 -2.095) 5.660 8.651 ( -2.643 -1.526 0.094) 3.053 ======================= Grid point 366 (61/126) ======================= q-point: ( 0.31 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 4.539 2.620 5.969) 7.943 1.580 ( 9.498 5.484 -4.782) 11.965 2.096 ( 4.279 2.471 -9.834) 11.005 2.214 ( 7.744 4.471 -6.006) 10.772 2.613 ( -2.596 -1.499 1.045) 3.175 2.750 ( 7.569 4.370 8.319) 12.066 3.163 ( -2.986 -1.724 -2.196) 4.088 3.715 ( 6.460 3.730 -5.356) 9.183 4.070 ( 12.586 7.267 8.428) 16.800 6.599 ( -5.574 -3.218 -0.167) 6.439 6.724 ( -8.856 -5.113 -2.625) 10.558 7.178 ( -5.373 -3.102 1.357) 6.351 8.214 ( 2.544 1.469 -0.305) 2.954 8.532 ( 0.375 0.217 -5.984) 6.000 8.580 ( -2.874 -1.659 5.462) 6.391 ======================= Grid point 367 (62/126) ======================= q-point: ( 0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( 3.581 2.067 -1.132) 4.287 1.732 ( 4.872 2.813 -8.606) 10.282 2.207 ( 4.588 2.649 -1.879) 5.621 2.365 ( 4.026 2.324 1.992) 5.057 2.570 ( -0.143 -0.083 -3.355) 3.359 2.841 ( 1.305 0.753 3.648) 3.947 3.110 ( -1.478 -0.853 0.236) 1.723 3.820 ( 2.818 1.627 -7.544) 8.216 4.354 ( 11.692 6.751 10.758) 17.263 6.479 ( -4.880 -2.818 -1.959) 5.966 6.574 ( -4.818 -2.782 -0.244) 5.569 7.070 ( -4.033 -2.329 1.535) 4.904 8.265 ( 1.896 1.095 -0.378) 2.222 8.476 ( -3.640 -2.101 -1.711) 4.538 8.571 ( 0.934 0.539 0.703) 1.288 ======================= Grid point 368 (63/126) ======================= q-point: ( 0.46 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 3.237 1.869 -6.386) 7.399 1.830 ( 4.185 2.416 -11.478) 12.454 2.255 ( -0.572 -0.330 4.978) 5.022 2.339 ( -5.066 -2.925 8.172) 10.050 2.638 ( 4.668 2.695 -6.425) 8.387 2.857 ( 0.894 0.516 -0.022) 1.033 3.088 ( -0.785 -0.453 2.046) 2.238 3.831 ( -1.949 -1.125 -6.907) 7.264 4.550 ( 5.034 2.906 9.851) 11.438 6.401 ( -1.834 -1.059 -2.031) 2.934 6.499 ( -1.891 -1.092 0.983) 2.395 7.008 ( -1.431 -0.826 1.722) 2.387 8.294 ( 0.699 0.404 -0.487) 0.943 8.403 ( -2.739 -1.581 0.157) 3.167 8.609 ( 2.616 1.511 -2.045) 3.648 ======================= Grid point 369 (64/126) ======================= q-point: (-0.46 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 2.920 1.686 -8.356) 9.011 1.899 ( 0.678 0.392 -16.005) 16.024 2.187 ( -8.139 -4.699 8.190) 12.466 2.213 ( -1.602 -0.925 10.008) 10.178 2.723 ( 2.545 1.470 -4.460) 5.341 2.885 ( 1.357 0.784 -1.687) 2.303 3.070 ( -0.842 -0.486 2.300) 2.498 3.736 ( -6.326 -3.652 -4.513) 8.586 4.554 ( -4.860 -2.806 8.949) 10.563 6.398 ( 1.502 0.867 -1.612) 2.367 6.499 ( 2.123 1.226 0.486) 2.499 7.008 ( 1.457 0.841 1.710) 2.399 8.295 ( -0.559 -0.323 -0.499) 0.816 8.355 ( -1.653 -0.954 0.610) 2.004 8.690 ( 4.567 2.637 -2.742) 5.943 ======================= Grid point 370 (65/126) ======================= q-point: (-0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( -0.218 -0.126 -4.451) 4.458 1.811 ( -8.089 -4.670 -8.792) 12.827 2.002 ( -7.376 -4.259 4.614) 9.687 2.228 ( 1.933 1.116 -1.897) 2.929 2.751 ( 0.190 0.110 -2.677) 2.686 2.899 ( -0.992 -0.573 -0.871) 1.439 3.057 ( 0.328 0.189 2.150) 2.183 3.567 ( -8.321 -4.804 -0.326) 9.614 4.352 ( -12.360 -7.136 8.019) 16.371 6.465 ( 4.432 2.559 -1.383) 5.302 6.588 ( 5.456 3.150 -0.815) 6.352 7.067 ( 3.556 2.053 1.560) 4.393 8.272 ( -1.419 -0.819 -0.452) 1.699 8.325 ( -1.065 -0.615 0.885) 1.515 8.804 ( 5.308 3.065 -2.657) 6.680 ======================= Grid point 371 (66/126) ======================= q-point: (-0.31 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( -8.428 -4.866 7.511) 12.293 1.575 ( -12.612 -7.281 -0.896) 14.590 1.911 ( -0.623 -0.359 -5.588) 5.634 2.244 ( -0.992 -0.573 -17.387) 17.424 2.741 ( -0.845 -0.488 -1.003) 1.399 2.792 ( -8.801 -5.081 4.241) 11.012 3.110 ( 3.749 2.164 2.608) 5.054 3.391 ( -7.084 -4.090 3.745) 8.997 4.055 ( -12.771 -7.373 4.816) 15.513 6.592 ( 6.771 3.909 -0.016) 7.819 6.731 ( 7.339 4.237 -2.432) 8.816 7.157 ( 4.307 2.487 1.551) 5.209 8.237 ( -1.647 -0.951 -0.522) 1.972 8.302 ( -1.169 -0.675 1.239) 1.832 8.910 ( 3.783 2.184 -2.953) 5.273 ======================= Grid point 372 (67/126) ======================= q-point: (-0.23 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( -9.989 -5.767 14.674) 18.664 1.263 ( -14.897 -8.601 4.661) 17.822 1.930 ( 1.353 0.781 -10.196) 10.315 2.179 ( -4.785 -2.762 -24.113) 24.738 2.526 ( -14.601 -8.430 12.973) 21.273 2.724 ( -0.550 -0.317 0.396) 0.749 3.168 ( -0.152 -0.088 3.866) 3.870 3.245 ( -5.857 -3.382 1.420) 6.911 3.859 ( -3.233 -1.867 -0.064) 3.734 6.749 ( 6.750 3.897 2.502) 8.186 6.931 ( 11.254 6.497 -2.835) 13.300 7.250 ( 3.923 2.265 1.986) 4.946 8.202 ( -1.406 -0.812 -0.927) 1.870 8.262 ( -2.818 -1.627 1.058) 3.422 8.954 ( -0.291 -0.168 -4.417) 4.430 ======================= Grid point 373 (68/126) ======================= q-point: (-0.15 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -11.106 -6.412 12.991) 18.255 1.040 ( -6.597 -3.809 18.904) 20.381 1.951 ( 0.374 0.216 -11.671) 11.679 2.032 ( -9.429 -5.444 -8.272) 13.673 2.164 ( -15.929 -9.196 8.776) 20.379 2.721 ( 0.353 0.204 1.273) 1.337 3.041 ( -8.267 -4.773 4.588) 10.592 3.192 ( -0.796 -0.459 -12.021) 12.056 3.921 ( 7.822 4.516 2.131) 9.280 6.888 ( 6.055 3.496 2.574) 7.451 7.241 ( 16.113 9.303 2.137) 18.728 7.328 ( 3.039 1.755 2.876) 4.537 8.158 ( -6.857 -3.959 -1.639) 8.085 8.174 ( -1.118 -0.646 -1.679) 2.118 8.878 ( -6.909 -3.989 -6.474) 10.274 ======================= Grid point 374 (69/126) ======================= q-point: (-0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 1.355 0.782 23.036) 23.089 0.938 ( -2.710 -1.564 21.648) 21.872 1.671 ( -18.517 -10.691 28.758) 35.835 1.947 ( -0.557 -0.322 -12.462) 12.479 1.968 ( -3.987 -2.302 -14.703) 15.407 2.736 ( 0.825 0.477 1.621) 1.880 2.857 ( -7.687 -4.438 0.627) 8.899 3.179 ( -0.427 -0.246 -20.932) 20.938 4.160 ( 12.080 6.974 6.468) 15.375 7.048 ( 9.194 5.308 1.940) 10.792 7.386 ( 2.106 1.216 3.802) 4.513 7.572 ( 7.641 4.411 8.738) 12.417 7.987 ( -3.742 -2.160 -8.173) 9.244 8.151 ( -1.032 -0.596 -2.458) 2.732 8.638 ( -14.119 -8.152 -4.856) 17.011 ======================= Grid point 376 (70/126) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 6.307 7.718 14.998) 18.008 1.018 ( 3.776 5.743 19.593) 20.764 1.925 ( 4.073 8.809 4.165) 10.561 1.980 ( 2.853 3.604 -8.917) 10.032 2.059 ( 4.904 13.499 -1.719) 14.465 2.726 ( -0.555 -1.028 1.411) 1.832 3.025 ( 8.445 9.153 0.835) 12.481 3.214 ( 3.720 0.768 -13.939) 14.447 3.977 ( -5.333 -9.890 3.493) 11.766 6.912 ( -4.791 -6.188 2.307) 8.159 7.337 ( -5.999 -12.883 2.572) 14.442 7.392 ( -1.279 -6.739 4.420) 8.160 8.078 ( 1.605 1.844 -3.628) 4.374 8.237 ( 7.489 6.326 -2.375) 10.087 8.752 ( -2.842 9.896 -5.207) 11.538 ======================= Grid point 377 (71/126) ======================= q-point: ( 0.15 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 5.563 8.551 13.010) 16.533 1.190 ( 10.317 11.120 7.113) 16.754 2.010 ( 3.626 1.678 -11.078) 11.776 2.035 ( 0.539 4.455 -15.515) 16.151 2.382 ( 11.389 14.719 13.399) 22.932 2.697 ( -1.847 -0.446 1.805) 2.621 3.193 ( 2.314 1.645 -5.474) 6.167 3.378 ( 12.963 5.961 2.218) 14.439 3.852 ( -1.177 -2.645 -0.923) 3.039 6.777 ( -5.027 -4.979 1.985) 7.349 7.057 ( -9.350 -12.480 -1.433) 15.659 7.329 ( -2.545 -4.070 2.129) 5.251 8.113 ( 2.512 0.047 -1.691) 3.029 8.414 ( 6.473 3.324 0.141) 7.278 8.741 ( -6.014 4.441 -3.037) 8.069 ======================= Grid point 378 (72/126) ======================= q-point: ( 0.23 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 2.773 9.431 9.990) 14.015 1.486 ( 10.333 9.929 -1.786) 14.441 2.065 ( 2.262 2.512 -13.751) 14.160 2.148 ( 5.667 6.141 -8.033) 11.591 2.610 ( 2.184 -0.341 3.152) 3.850 2.707 ( 3.656 7.539 7.478) 11.230 3.184 ( -1.724 -2.215 -3.263) 4.304 3.653 ( 9.212 7.972 0.803) 12.209 3.914 ( 9.503 1.884 3.001) 10.142 6.647 ( -4.804 -4.819 0.701) 6.841 6.806 ( -8.302 -8.445 -2.951) 12.205 7.227 ( -4.506 -4.195 1.302) 6.292 8.168 ( 3.530 0.481 -0.847) 3.662 8.511 ( 3.039 0.684 0.171) 3.120 8.658 ( -6.687 1.310 -0.565) 6.838 ======================= Grid point 379 (73/126) ======================= q-point: ( 0.31 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 0.389 11.313 4.661) 12.242 1.691 ( 5.057 5.799 -6.802) 10.270 2.156 ( 4.459 3.823 -6.936) 9.088 2.312 ( 6.045 5.613 -2.868) 8.733 2.581 ( -1.383 -1.416 -0.349) 2.010 2.828 ( 2.182 3.048 5.092) 6.323 3.128 ( -1.946 -1.619 -1.078) 2.751 3.815 ( 2.488 6.466 -5.915) 9.109 4.166 ( 15.559 2.358 10.001) 18.645 6.524 ( -4.499 -4.362 -1.232) 6.386 6.623 ( -5.571 -5.107 -1.184) 7.649 7.112 ( -4.336 -3.725 1.203) 5.842 8.233 ( 3.108 1.036 -0.528) 3.319 8.538 ( -2.029 0.299 -5.519) 5.888 8.564 ( -2.607 -0.547 5.165) 5.811 ======================= Grid point 380 (74/126) ======================= q-point: ( 0.38 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( -2.558 11.760 -0.387) 12.042 1.805 ( 3.643 5.051 -9.251) 11.152 2.243 ( 1.818 0.916 -0.577) 2.116 2.386 ( -2.167 0.156 6.074) 6.451 2.602 ( 3.599 3.590 -5.840) 7.743 2.854 ( 0.067 0.678 1.534) 1.679 3.096 ( -0.837 -0.740 1.017) 1.510 3.869 ( -1.623 3.037 -6.794) 7.617 4.417 ( 12.039 -0.284 9.932) 15.610 6.424 ( -2.903 -2.587 -1.914) 4.334 6.517 ( -2.662 -3.112 0.715) 4.157 7.023 ( -2.343 -2.518 1.391) 3.710 8.285 ( 1.644 1.411 -0.423) 2.208 8.455 ( -4.753 -0.496 -0.461) 4.801 8.578 ( 2.081 0.240 -0.860) 2.264 ======================= Grid point 381 (75/126) ======================= q-point: ( 0.46 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( -3.109 7.973 -4.266) 9.562 1.924 ( 2.091 8.018 -12.810) 15.256 2.223 ( -2.025 -2.879 5.846) 6.824 2.289 ( -7.243 -1.566 7.811) 10.767 2.706 ( 2.719 4.144 -4.808) 6.905 2.872 ( 1.235 1.045 -0.857) 1.830 3.077 ( -0.657 -0.718 1.774) 2.024 3.818 ( -5.824 -0.464 -5.332) 7.910 4.529 ( 3.538 -4.823 8.643) 10.511 6.386 ( 0.138 -0.449 -1.603) 1.671 6.477 ( 0.629 -1.128 1.059) 1.670 6.991 ( 0.566 -0.847 1.485) 1.801 8.310 ( -0.521 1.216 -0.459) 1.400 8.386 ( -2.780 -0.256 0.422) 2.823 8.634 ( 3.972 0.957 -2.323) 4.700 ======================= Grid point 383 (76/126) ======================= q-point: (-0.46 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( -1.939 2.858 -4.705) 5.837 1.939 ( -8.017 1.946 -10.729) 13.534 2.125 ( -9.407 -0.338 4.820) 10.575 2.218 ( 2.117 2.519 4.618) 5.670 2.750 ( -0.309 0.900 -3.847) 3.963 2.907 ( 0.809 1.351 -1.015) 1.874 3.062 ( -0.391 -0.110 1.393) 1.451 3.678 ( -8.779 -2.162 -1.635) 9.188 4.437 ( -6.293 -8.591 7.640) 13.106 6.417 ( 3.177 1.064 -1.361) 3.616 6.521 ( 4.649 0.970 0.083) 4.750 7.024 ( 3.203 0.760 1.383) 3.571 8.284 ( -2.203 -1.119 -0.344) 2.494 8.362 ( -1.421 1.981 0.616) 2.515 8.727 ( 5.766 0.902 -2.472) 6.338 ======================= Grid point 384 (77/126) ======================= q-point: (-0.38 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( -4.782 -2.269 1.495) 5.500 1.746 ( -12.941 -2.944 -2.383) 13.484 1.988 ( -7.033 2.618 -0.441) 7.517 2.281 ( -0.815 4.376 -10.848) 11.726 2.725 ( -0.970 -3.256 -2.495) 4.215 2.882 ( -4.602 -1.528 1.654) 5.123 3.087 ( 2.185 2.842 0.969) 3.714 3.510 ( -9.163 -0.089 3.674) 9.872 4.188 ( -11.842 -9.124 5.760) 16.020 6.511 ( 6.059 2.014 -0.995) 6.462 6.638 ( 7.212 1.958 -1.305) 7.586 7.105 ( 4.621 1.860 1.275) 5.142 8.230 ( -1.819 -2.709 -0.395) 3.287 8.361 ( -2.053 3.496 1.012) 4.178 8.832 ( 6.032 -0.423 -2.426) 6.515 ======================= Grid point 385 (78/126) ======================= q-point: (-0.31 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( -9.939 -3.525 10.695) 15.020 1.469 ( -16.087 -3.727 1.330) 16.567 1.950 ( -1.892 3.481 -7.884) 8.823 2.247 ( -5.586 -0.414 -21.367) 22.089 2.641 ( -5.556 -6.289 5.258) 9.903 2.762 ( -5.574 -0.576 3.305) 6.506 3.160 ( 2.379 2.133 -0.376) 3.218 3.376 ( -9.416 3.457 7.455) 12.497 3.926 ( -8.745 -5.569 1.227) 10.440 6.651 ( 7.874 1.966 1.059) 8.184 6.799 ( 9.739 2.747 -2.963) 10.544 7.204 ( 4.627 2.385 1.515) 5.422 8.175 ( -1.130 -3.561 -0.813) 3.824 8.356 ( -3.352 4.484 1.547) 5.808 8.903 ( 3.936 -3.034 -3.156) 5.887 ======================= Grid point 386 (79/126) ======================= q-point: (-0.23 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( -14.447 -2.780 9.289) 17.399 1.170 ( -12.367 -0.939 12.931) 17.918 1.962 ( -0.678 2.324 -11.027) 11.290 2.110 ( -6.677 -4.752 -19.178) 20.856 2.395 ( -16.898 -3.871 13.077) 21.715 2.718 ( -0.102 -0.645 1.480) 1.618 3.174 ( -4.398 0.817 0.401) 4.491 3.247 ( -8.050 3.861 0.064) 8.929 3.847 ( 2.565 0.185 -0.695) 2.664 6.792 ( 7.283 0.546 2.503) 7.721 7.036 ( 14.928 3.745 -1.596) 15.473 7.300 ( 3.806 2.681 2.339) 5.210 8.124 ( -0.916 -3.485 -1.713) 3.990 8.326 ( -6.107 4.894 0.991) 7.888 8.888 ( -0.700 -6.365 -4.783) 7.993 ======================= Grid point 391 (80/126) ======================= q-point: ( 0.15 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 4.166 9.752 11.678) 15.774 1.438 ( 8.736 13.843 0.618) 16.380 2.024 ( 4.767 0.872 -9.855) 10.982 2.188 ( 0.106 9.956 -16.682) 19.427 2.578 ( 2.460 4.125 5.402) 7.228 2.738 ( 1.159 5.613 4.886) 7.531 3.181 ( -0.580 -2.049 -3.399) 4.011 3.515 ( 14.671 6.904 8.859) 18.477 3.855 ( 0.980 3.998 -2.002) 4.577 6.666 ( -3.967 -6.428 1.218) 7.651 6.831 ( -5.533 -10.289 -2.958) 12.051 7.239 ( -2.107 -5.189 1.396) 5.772 8.135 ( 1.127 2.139 -1.284) 2.737 8.445 ( 5.105 0.258 1.940) 5.467 8.799 ( -7.627 1.113 -2.685) 8.162 ======================= Grid point 392 (81/126) ======================= q-point: ( 0.23 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 4.342 10.476 8.878) 14.402 1.677 ( 5.375 9.534 -3.642) 11.535 2.129 ( 4.689 3.850 -6.619) 8.979 2.313 ( 2.524 11.013 -11.582) 16.180 2.582 ( -0.998 -1.551 1.350) 2.286 2.831 ( 1.829 4.340 4.842) 6.755 3.139 ( -1.499 -2.238 -2.099) 3.415 3.821 ( 11.310 7.482 5.795) 14.747 3.945 ( 6.360 2.699 0.992) 6.980 6.544 ( -3.623 -5.550 -0.609) 6.656 6.657 ( -5.212 -6.916 -1.556) 8.799 7.138 ( -3.634 -4.956 0.829) 6.201 8.194 ( 2.943 2.284 -0.796) 3.809 8.507 ( 2.892 -0.824 0.960) 3.156 8.673 ( -7.640 -0.164 -0.936) 7.699 ======================= Grid point 393 (82/126) ======================= q-point: ( 0.31 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 1.807 12.970 8.903) 15.835 1.802 ( 2.231 5.661 -7.246) 9.462 2.229 ( 2.247 2.780 -3.563) 5.047 2.444 ( -1.192 8.611 -2.757) 9.120 2.574 ( 2.855 1.277 -3.256) 4.515 2.865 ( -0.246 1.087 2.547) 2.780 3.100 ( -0.915 -1.411 -0.463) 1.744 3.947 ( -2.109 6.590 -4.560) 8.286 4.161 ( 15.945 -2.639 9.077) 18.536 6.443 ( -2.859 -3.710 -1.358) 4.877 6.529 ( -3.307 -4.697 0.350) 5.755 7.036 ( -2.933 -3.957 0.788) 4.988 8.266 ( 2.687 2.549 -0.449) 3.731 8.533 ( -0.337 -0.747 -3.159) 3.264 8.555 ( -3.969 -0.399 2.561) 4.740 ======================= Grid point 394 (83/126) ======================= q-point: ( 0.38 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( -6.098 9.043 2.871) 11.279 1.947 ( 6.219 9.333 -3.199) 11.663 2.231 ( -2.091 -2.447 -0.793) 3.315 2.418 ( -7.414 4.569 1.604) 8.855 2.699 ( 4.663 6.172 -4.425) 8.912 2.869 ( 0.058 0.861 0.347) 0.930 3.077 ( -0.475 -1.191 0.384) 1.338 3.922 ( -5.641 2.084 -4.765) 7.672 4.350 ( 10.850 -6.253 7.560) 14.628 6.384 ( -0.978 -1.458 -1.176) 2.114 6.457 ( -0.682 -2.873 1.304) 3.228 6.975 ( -0.532 -2.381 0.909) 2.603 8.325 ( 1.062 2.611 -0.292) 2.834 8.448 ( -4.823 -0.233 -0.116) 4.830 8.579 ( 3.019 -0.267 -1.225) 3.269 ======================= Grid point 395 (84/126) ======================= q-point: (-0.54 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( -6.820 5.532 -0.008) 8.782 2.077 ( -4.966 1.881 -4.164) 6.748 2.187 ( 3.980 1.548 5.016) 6.588 2.314 ( -10.057 6.194 -0.649) 11.830 2.789 ( -1.147 3.965 -3.886) 5.669 2.892 ( 2.012 0.674 -0.321) 2.146 3.062 ( -0.083 -0.570 -0.152) 0.596 3.812 ( -8.147 0.236 -1.815) 8.350 4.385 ( 2.139 -9.283 5.769) 11.137 6.383 ( 1.541 0.073 -0.920) 1.797 6.457 ( 2.934 -0.816 1.007) 3.208 6.976 ( 2.413 -0.698 0.903) 2.669 8.328 ( -3.123 0.344 -0.333) 3.160 8.402 ( -1.086 2.163 0.406) 2.454 8.640 ( 4.636 -0.579 -1.841) 5.021 ======================= Grid point 396 (85/126) ======================= q-point: (-0.46 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( -6.732 2.406 1.302) 7.266 1.918 ( -10.222 -3.053 -1.701) 10.803 2.159 ( -8.332 2.301 4.214) 9.616 2.343 ( 0.466 8.923 -7.693) 11.791 2.739 ( -4.597 -2.718 -5.282) 7.511 2.911 ( -0.663 -1.315 1.515) 2.112 3.078 ( 1.649 1.564 -1.008) 2.486 3.684 ( -8.813 4.108 3.915) 10.482 4.252 ( -6.279 -9.795 3.997) 12.302 6.436 ( 4.286 0.808 -1.051) 4.486 6.535 ( 6.201 0.380 0.015) 6.212 7.037 ( 4.713 0.543 0.794) 4.810 8.261 ( -3.828 -0.990 -0.312) 3.966 8.419 ( -0.797 3.496 0.602) 3.636 8.717 ( 5.841 -2.004 -1.714) 6.409 ======================= Grid point 397 (86/126) ======================= q-point: (-0.38 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( -8.794 -0.274 6.708) 11.064 1.696 ( -13.328 -1.906 -1.368) 13.533 2.062 ( -6.416 4.207 -2.758) 8.153 2.356 ( -6.590 1.523 -16.432) 17.769 2.630 ( -1.545 -5.355 0.360) 5.585 2.850 ( -4.679 -1.391 3.962) 6.287 3.132 ( 2.685 1.163 -1.865) 3.470 3.605 ( -9.435 10.074 8.889) 16.417 4.023 ( -9.602 -7.433 1.095) 12.193 6.539 ( 6.798 0.864 -0.578) 6.877 6.662 ( 8.376 0.513 -1.516) 8.528 7.134 ( 5.698 1.019 0.876) 5.854 8.190 ( -3.271 -1.102 -0.690) 3.520 8.438 ( -1.413 4.036 1.379) 4.493 8.784 ( 5.423 -4.444 -1.880) 7.259 ======================= Grid point 405 (87/126) ======================= q-point: ( 0.23 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 7.494 7.642 6.658) 12.605 1.853 ( 1.075 8.780 -2.505) 9.193 2.203 ( 4.358 3.317 1.295) 5.628 2.488 ( 6.966 2.004 -9.558) 11.996 2.621 ( -4.422 9.653 -4.153) 11.401 2.882 ( -0.486 1.394 2.877) 3.233 3.098 ( -0.693 -2.033 -1.626) 2.694 3.862 ( 15.119 -0.777 8.043) 17.143 4.080 ( -3.915 8.549 -0.934) 9.449 6.447 ( -2.176 -4.211 -0.965) 4.838 6.536 ( -3.474 -5.593 0.103) 6.585 7.042 ( -2.738 -4.707 0.499) 5.468 8.253 ( 2.358 3.667 -0.425) 4.380 8.486 ( 2.941 -1.271 0.235) 3.213 8.651 ( -6.437 -1.896 -0.715) 6.749 ======================= Grid point 406 (88/126) ======================= q-point: ( 0.31 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( 5.346 8.795 12.216) 15.974 1.909 ( -0.048 5.550 -5.997) 8.171 2.235 ( -0.890 -2.236 1.543) 2.858 2.595 ( -0.954 4.939 -0.178) 5.034 2.685 ( 1.342 10.434 -8.788) 13.707 2.882 ( -0.167 0.944 1.056) 1.426 3.073 ( -0.449 -1.239 -1.310) 1.858 4.040 ( -3.177 1.524 -1.162) 3.710 4.087 ( 10.278 -3.218 4.556) 11.694 6.387 ( -1.248 -1.957 -0.544) 2.384 6.445 ( -1.776 -3.746 1.118) 4.294 6.965 ( -1.576 -3.213 0.442) 3.606 8.327 ( 2.060 3.542 -0.221) 4.104 8.512 ( 0.256 -1.389 -1.759) 2.256 8.545 ( -3.021 -0.738 0.887) 3.234 ======================= Grid point 407 (89/126) ======================= q-point: ( 0.38 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( -7.332 6.364 2.263) 9.969 2.093 ( 7.711 4.828 6.567) 11.220 2.155 ( -3.543 -5.141 0.186) 6.246 2.561 ( -9.228 8.541 -2.404) 12.802 2.817 ( 4.430 4.064 -0.940) 6.085 2.887 ( -1.745 1.576 -2.575) 3.488 3.060 ( -0.312 -0.055 -2.438) 2.458 3.945 ( -6.939 0.816 -1.508) 7.147 4.205 ( 8.288 -7.731 3.595) 11.890 6.368 ( 0.151 -0.291 -0.213) 0.391 6.411 ( 1.056 -1.886 1.345) 2.546 6.936 ( 0.922 -1.529 0.464) 1.844 8.375 ( -0.655 2.069 -0.337) 2.197 8.451 ( -3.083 0.905 0.000) 3.213 8.564 ( 3.273 -1.451 -0.914) 3.695 ======================= Grid point 409 (90/126) ======================= q-point: (-0.54 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( -9.022 5.286 3.672) 11.082 2.016 ( -6.252 -5.122 0.054) 8.083 2.220 ( 2.497 1.111 5.498) 6.140 2.497 ( -7.310 9.143 -4.336) 12.484 2.816 ( -6.655 -3.259 -6.866) 10.102 2.887 ( 1.691 -0.374 2.017) 2.658 3.065 ( 0.882 0.624 -2.459) 2.686 3.865 ( -6.165 6.610 3.225) 9.597 4.203 ( 1.046 -8.890 1.251) 9.038 6.386 ( 2.189 0.194 -0.400) 2.234 6.446 ( 4.250 -0.352 0.954) 4.370 6.966 ( 3.598 -0.308 0.439) 3.638 8.328 ( -4.420 -0.113 -0.215) 4.427 8.458 ( -0.101 3.219 -0.070) 3.221 8.608 ( 4.332 -2.709 -0.887) 5.185 ======================= Grid point 420 (91/126) ======================= q-point: ( 0.31 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.986 ( 9.018 3.696 2.528) 10.068 2.034 ( -4.715 6.606 3.309) 8.764 2.149 ( -2.122 -6.514 4.856) 8.397 2.687 ( 5.655 4.635 0.256) 7.316 2.800 ( -3.806 -0.409 0.023) 3.828 2.921 ( 1.415 2.385 -3.081) 4.145 3.070 ( 0.519 1.013 -5.581) 5.696 4.001 ( 5.842 -0.713 1.586) 6.095 4.078 ( -6.024 -1.166 -0.046) 6.136 6.368 ( -0.070 -0.119 0.384) 0.408 6.390 ( -1.058 -1.860 1.113) 2.412 6.920 ( -0.741 -1.264 0.292) 1.494 8.391 ( 1.242 2.503 -0.363) 2.818 8.487 ( 1.716 -0.695 -0.511) 1.921 8.525 ( -2.762 -1.278 -0.163) 3.047 ======================= Grid point 543 (92/126) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 0.000 -0.000 19.962) 19.962 1.312 ( 0.000 0.000 19.962) 19.962 1.656 ( 0.000 -0.000 -16.664) 16.664 1.656 ( -0.000 0.000 -16.664) 16.664 2.045 ( 0.000 -0.000 31.694) 31.694 2.667 ( 0.000 -0.000 -28.027) 28.027 2.771 ( 0.000 -0.000 0.574) 0.574 2.771 ( 0.000 0.000 0.574) 0.574 4.404 ( 0.000 -0.000 1.908) 1.908 7.258 ( 0.000 0.000 -0.692) 0.692 7.486 ( 0.000 -0.000 2.143) 2.143 7.486 ( 0.000 0.000 2.143) 2.143 8.083 ( 0.000 -0.000 -1.525) 1.525 8.083 ( 0.000 0.000 -1.525) 1.525 8.384 ( -0.000 0.000 0.376) 0.376 ======================= Grid point 544 (93/126) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( -1.927 -1.112 21.272) 21.388 1.336 ( 1.711 0.988 19.558) 19.657 1.658 ( -0.219 -0.127 -18.609) 18.611 1.660 ( 0.999 0.577 -16.211) 16.252 2.194 ( 11.434 6.602 26.197) 29.336 2.756 ( 7.012 4.048 -22.480) 23.894 2.763 ( -0.890 -0.514 0.366) 1.091 2.882 ( 10.166 5.869 -0.773) 11.764 4.240 ( -12.571 -7.258 1.959) 14.647 7.062 ( -8.832 -5.099 0.955) 10.243 7.474 ( -1.683 -0.972 0.827) 2.112 7.678 ( -7.772 -4.487 6.895) 11.317 7.909 ( 6.798 3.925 -8.659) 11.687 8.084 ( 0.617 0.357 -0.325) 0.784 8.566 ( 8.564 4.944 0.571) 9.905 ======================= Grid point 545 (94/126) ======================= q-point: ( 0.15 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 4.338 2.504 18.576) 19.240 1.380 ( 1.919 1.108 17.291) 17.433 1.660 ( 0.908 0.524 -19.705) 19.733 1.712 ( 3.943 2.277 -14.907) 15.587 2.481 ( 13.066 7.544 17.695) 23.254 2.735 ( -1.501 -0.866 0.604) 1.835 2.935 ( 8.278 4.779 -13.110) 16.225 3.192 ( 15.996 9.235 -3.111) 18.731 3.956 ( -10.687 -6.170 0.711) 12.360 6.903 ( -6.045 -3.490 1.967) 7.252 7.286 ( -19.049 -10.998 -0.220) 21.997 7.412 ( -3.814 -2.202 -0.146) 4.406 8.111 ( 1.761 1.017 0.558) 2.108 8.210 ( 11.807 6.817 -5.112) 14.561 8.697 ( 3.426 1.978 3.168) 5.068 ======================= Grid point 546 (95/126) ======================= q-point: ( 0.23 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 0.484 0.280 12.609) 12.621 1.431 ( 6.936 4.004 11.485) 14.001 1.731 ( 6.337 3.659 -15.469) 17.113 1.845 ( 8.021 4.631 -12.254) 15.361 2.698 ( -1.752 -1.012 1.490) 2.513 2.737 ( 9.371 5.411 9.867) 14.644 3.087 ( 4.349 2.511 -6.269) 8.032 3.486 ( 7.526 4.345 -4.454) 9.765 3.879 ( 6.776 3.912 0.122) 7.826 6.770 ( -6.318 -3.648 3.013) 7.893 6.908 ( -14.132 -8.159 -3.382) 16.665 7.310 ( -5.111 -2.951 -0.258) 5.907 8.159 ( 2.416 1.395 0.673) 2.870 8.382 ( 3.947 2.279 -5.411) 7.075 8.733 ( 0.063 0.037 6.154) 6.154 ======================= Grid point 547 (96/126) ======================= q-point: ( 0.31 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -0.999 -0.577 7.307) 7.398 1.549 ( 3.737 2.158 1.327) 4.515 1.948 ( 11.903 6.872 -4.970) 14.615 2.057 ( 10.518 6.072 -9.745) 15.571 2.655 ( -2.188 -1.263 2.907) 3.851 2.886 ( 3.785 2.185 4.924) 6.584 3.110 ( -1.306 -0.754 -2.633) 3.034 3.594 ( 4.478 2.585 -6.737) 8.493 4.172 ( 15.503 8.951 1.930) 18.006 6.600 ( -8.270 -4.775 0.162) 9.550 6.684 ( -6.491 -3.748 -1.268) 7.602 7.193 ( -5.125 -2.959 0.172) 5.920 8.214 ( 2.378 1.373 0.335) 2.767 8.419 ( 0.141 0.081 -5.039) 5.042 8.705 ( -2.455 -1.418 6.740) 7.312 ======================= Grid point 548 (97/126) ======================= q-point: ( 0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( -1.264 -0.730 2.413) 2.820 1.615 ( 2.332 1.347 -2.665) 3.789 2.203 ( 10.038 5.795 0.704) 11.612 2.291 ( 9.986 5.765 -7.874) 13.963 2.596 ( -3.253 -1.878 4.458) 5.829 2.901 ( -1.828 -1.055 2.395) 3.192 3.091 ( -0.010 -0.006 -1.903) 1.903 3.686 ( 3.252 1.877 -6.323) 7.354 4.489 ( 12.057 6.961 3.240) 14.294 6.449 ( -5.081 -2.934 -0.973) 5.948 6.570 ( -3.886 -2.244 -0.065) 4.488 7.092 ( -3.780 -2.182 0.612) 4.408 8.260 ( 1.714 0.990 -0.021) 1.979 8.410 ( -0.641 -0.370 -3.563) 3.639 8.639 ( -2.954 -1.705 4.807) 5.894 ======================= Grid point 549 (98/126) ======================= q-point: ( 0.46 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 0.075 0.043 -1.653) 1.655 1.656 ( 1.420 0.820 -5.048) 5.308 2.364 ( 3.836 2.215 4.316) 6.184 2.468 ( 1.704 0.984 1.235) 2.323 2.521 ( 0.233 0.135 -1.671) 1.693 2.856 ( -1.348 -0.778 0.072) 1.558 3.093 ( -0.115 -0.066 -0.943) 0.952 3.725 ( 0.083 0.048 -4.028) 4.029 4.681 ( 4.634 2.675 3.652) 6.478 6.373 ( -1.690 -0.975 -0.776) 2.100 6.510 ( -1.484 -0.857 0.214) 1.727 7.033 ( -1.370 -0.791 0.785) 1.766 8.287 ( 0.626 0.362 -0.201) 0.751 8.393 ( -0.927 -0.535 -1.046) 1.496 8.598 ( -0.233 -0.135 0.876) 0.916 ======================= Grid point 550 (99/126) ======================= q-point: (-0.46 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 2.197 1.269 -4.316) 5.006 1.674 ( 0.027 0.016 -7.032) 7.032 2.343 ( -8.137 -4.698 8.304) 12.539 2.364 ( -3.641 -2.102 4.731) 6.329 2.622 ( 4.019 2.320 -6.177) 7.726 2.861 ( 1.739 1.004 -0.675) 2.119 3.082 ( -0.766 -0.442 -0.052) 0.886 3.690 ( -3.096 -1.787 -0.355) 3.592 4.679 ( -4.907 -2.833 3.792) 6.818 6.374 ( 1.669 0.963 -0.786) 2.081 6.508 ( 1.422 0.821 0.362) 1.682 7.033 ( 1.380 0.797 0.750) 1.761 8.288 ( -0.563 -0.325 -0.255) 0.698 8.372 ( -0.902 -0.521 1.118) 1.528 8.635 ( 3.356 1.938 -2.783) 4.772 ======================= Grid point 551 (100/126) ======================= q-point: (-0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 3.294 1.902 -5.221) 6.459 1.651 ( -2.165 -1.250 -6.315) 6.792 2.132 ( -10.472 -6.046 8.393) 14.720 2.216 ( -9.272 -5.353 -0.423) 10.715 2.684 ( 1.718 0.992 -4.401) 4.827 2.910 ( 1.686 0.973 1.242) 2.309 3.068 ( 0.075 0.043 0.129) 0.155 3.596 ( -5.050 -2.916 3.212) 6.657 4.475 ( -12.739 -7.355 4.327) 15.333 6.445 ( 4.800 2.771 -0.540) 5.569 6.574 ( 4.348 2.510 -0.512) 5.046 7.090 ( 3.564 2.057 0.774) 4.187 8.264 ( -1.497 -0.864 -0.363) 1.766 8.356 ( -0.526 -0.304 2.287) 2.366 8.731 ( 4.763 2.750 -4.742) 7.262 ======================= Grid point 552 (101/126) ======================= q-point: (-0.31 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 1.669 0.964 -2.525) 3.176 1.576 ( -4.688 -2.706 -0.153) 5.415 1.898 ( -9.761 -5.636 5.334) 12.470 1.975 ( -11.481 -6.628 -9.070) 16.063 2.708 ( 0.649 0.375 -2.460) 2.571 2.886 ( -3.997 -2.308 4.365) 6.352 3.105 ( 2.221 1.282 -1.626) 3.037 3.480 ( -4.895 -2.826 5.353) 7.785 4.147 ( -15.604 -9.009 4.017) 18.460 6.597 ( 9.028 5.213 0.446) 10.435 6.689 ( 5.657 3.266 -1.683) 6.746 7.184 ( 4.638 2.678 1.127) 5.473 8.224 ( -1.966 -1.135 -0.711) 2.379 8.343 ( -0.816 -0.471 3.095) 3.236 8.824 ( 3.104 1.792 -5.792) 6.811 ======================= Grid point 553 (102/126) ======================= q-point: (-0.23 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( -8.070 -4.659 12.208) 15.357 1.489 ( -3.804 -2.196 9.965) 10.890 1.742 ( -3.634 -2.098 -7.228) 8.358 1.762 ( -6.609 -3.816 -19.466) 20.909 2.720 ( 0.593 0.342 -0.742) 1.010 2.744 ( -8.643 -4.990 8.871) 13.353 3.088 ( -4.632 -2.674 -6.063) 8.085 3.374 ( -6.720 -3.880 7.298) 10.652 3.870 ( -5.724 -3.305 0.914) 6.672 6.799 ( 5.938 3.428 1.679) 7.059 6.877 ( 14.377 8.300 -1.803) 16.698 7.289 ( 4.609 2.661 1.853) 5.635 8.180 ( -1.995 -1.152 -1.339) 2.664 8.301 ( -3.595 -2.075 3.149) 5.210 8.851 ( -1.029 -0.594 -6.150) 6.264 ======================= Grid point 554 (103/126) ======================= q-point: (-0.15 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( -4.244 -2.450 19.531) 20.136 1.387 ( -4.112 -2.374 17.487) 18.120 1.673 ( -2.047 -1.182 -20.671) 20.806 1.700 ( -1.109 -0.640 -14.691) 14.747 2.501 ( -12.955 -7.479 16.507) 22.276 2.737 ( 0.937 0.541 0.370) 1.144 2.930 ( -8.425 -4.864 -14.032) 17.075 3.127 ( -13.130 -7.581 4.148) 15.718 3.953 ( 10.702 6.179 1.034) 12.401 6.919 ( 5.519 3.186 0.467) 6.389 7.272 ( 20.207 11.667 1.176) 23.363 7.383 ( 3.767 2.175 2.615) 5.076 8.138 ( -1.733 -1.000 -1.987) 2.820 8.150 ( -10.575 -6.106 1.185) 12.268 8.772 ( -6.049 -3.492 -4.780) 8.464 ======================= Grid point 555 (104/126) ======================= q-point: (-0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 2.637 1.522 21.826) 22.037 1.324 ( -1.564 -0.903 19.347) 19.431 1.650 ( -0.239 -0.138 -18.284) 18.286 1.675 ( -1.097 -0.633 -16.395) 16.444 2.202 ( -12.256 -7.076 25.890) 29.505 2.751 ( -6.749 -3.896 -23.309) 24.577 2.759 ( 0.895 0.517 0.738) 1.270 2.874 ( -8.596 -4.963 0.739) 9.953 4.239 ( 12.682 7.322 2.076) 14.790 7.068 ( 8.441 4.873 0.329) 9.752 7.453 ( 2.382 1.375 2.842) 3.955 7.726 ( 13.596 7.850 7.050) 17.210 7.839 ( -10.685 -6.169 -6.495) 13.944 8.104 ( -1.260 -0.728 -2.169) 2.612 8.585 ( -10.490 -6.056 -1.563) 12.213 ======================= Grid point 557 (105/126) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 1.226 1.393 19.926) 20.012 1.375 ( 2.252 3.305 17.980) 18.420 1.655 ( 0.111 0.644 -19.443) 19.454 1.702 ( 1.524 3.046 -15.307) 15.681 2.410 ( 6.889 13.654 19.459) 24.749 2.736 ( -0.531 -1.073 -1.247) 1.729 2.900 ( 5.058 8.777 -14.382) 17.591 3.062 ( 9.815 12.311 0.163) 15.745 4.023 ( -7.169 -12.665 1.307) 14.612 6.947 ( -4.096 -5.896 1.115) 7.265 7.367 ( -7.832 -14.798 0.818) 16.763 7.458 ( -4.359 -9.462 2.066) 10.620 8.022 ( 3.406 4.990 -1.838) 6.315 8.195 ( 6.491 9.645 -1.489) 11.721 8.698 ( 0.860 6.927 -1.108) 7.068 ======================= Grid point 558 (106/126) ======================= q-point: ( 0.15 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 4.672 4.305 13.459) 14.884 1.454 ( 2.486 5.868 14.853) 16.162 1.688 ( 2.174 3.376 -17.489) 17.945 1.796 ( 4.785 5.816 -12.981) 15.008 2.641 ( 6.595 6.054 11.200) 14.338 2.724 ( 0.364 1.759 0.820) 1.974 3.052 ( 3.926 5.516 -7.507) 10.110 3.390 ( 12.791 11.438 -1.283) 17.207 3.841 ( -2.028 -4.263 -0.226) 4.726 6.823 ( -4.851 -4.747 2.413) 7.204 7.018 ( -11.613 -14.906 -2.210) 19.024 7.355 ( -3.837 -4.059 0.389) 5.599 8.092 ( 3.816 -0.158 -0.446) 3.845 8.386 ( 3.780 7.676 -2.357) 8.875 8.739 ( -0.702 1.855 2.178) 2.946 ======================= Grid point 559 (107/126) ======================= q-point: ( 0.23 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 1.201 3.930 5.035) 6.499 1.575 ( 0.953 9.226 10.790) 14.228 1.817 ( 8.754 5.711 -11.405) 15.470 1.974 ( 8.245 7.998 -9.680) 15.021 2.663 ( -0.811 -2.159 2.353) 3.295 2.846 ( 4.645 4.879 5.471) 8.679 3.111 ( 0.271 -0.533 -3.504) 3.554 3.604 ( 1.640 8.976 -4.479) 10.164 3.968 ( 15.429 4.190 1.451) 16.053 6.674 ( -7.022 -6.726 2.062) 9.939 6.748 ( -6.976 -7.088 -2.955) 10.375 7.242 ( -4.678 -4.202 0.126) 6.289 8.158 ( 4.109 0.007 -0.141) 4.111 8.459 ( -1.187 3.975 -3.778) 5.611 8.720 ( -1.596 -1.436 5.225) 5.649 ======================= Grid point 560 (108/126) ======================= q-point: ( 0.31 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( -2.414 9.045 1.395) 9.465 1.637 ( -2.109 6.897 2.569) 7.656 2.056 ( 11.828 4.646 -3.511) 13.184 2.207 ( 9.266 8.542 -6.862) 14.349 2.620 ( -1.788 -2.075 3.369) 4.342 2.914 ( 0.121 0.610 3.449) 3.505 3.089 ( -0.444 -1.115 -2.474) 2.750 3.699 ( 0.360 7.609 -6.081) 9.747 4.291 ( 16.750 3.059 3.051) 17.298 6.503 ( -5.562 -4.890 -0.829) 7.452 6.609 ( -4.283 -3.921 -0.216) 5.811 7.128 ( -4.005 -3.838 0.400) 5.561 8.225 ( 3.331 0.748 -0.214) 3.421 8.450 ( -2.703 2.141 -3.775) 5.113 8.664 ( -2.489 -2.686 5.395) 6.521 ======================= Grid point 561 (109/126) ======================= q-point: ( 0.38 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( -7.743 15.208 0.211) 17.067 1.664 ( -0.083 3.569 -2.844) 4.564 2.258 ( 8.534 0.292 0.452) 8.551 2.420 ( 6.478 5.839 -3.967) 9.582 2.568 ( -2.646 0.126 3.948) 4.755 2.883 ( -2.508 -0.632 1.439) 2.959 3.085 ( 0.475 -0.749 -1.664) 1.886 3.754 ( -1.107 4.603 -5.165) 7.006 4.548 ( 11.892 -1.012 3.571) 12.458 6.398 ( -2.926 -2.194 -0.761) 3.736 6.524 ( -2.128 -2.528 0.103) 3.306 7.044 ( -2.006 -2.769 0.642) 3.479 8.279 ( 1.694 1.439 -0.193) 2.231 8.421 ( -2.411 0.915 -2.266) 3.433 8.604 ( -1.399 -1.740 2.829) 3.604 ======================= Grid point 562 (110/126) ======================= q-point: ( 0.46 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( -8.550 13.679 0.338) 16.134 1.707 ( -0.513 5.701 -7.967) 9.810 2.325 ( 1.706 -4.999 3.423) 6.294 2.441 ( -4.217 -1.621 6.925) 8.269 2.610 ( 1.791 5.928 -4.819) 7.847 2.856 ( -0.042 0.839 -0.579) 1.020 3.080 ( 0.047 -1.259 -0.658) 1.421 3.747 ( -3.484 2.103 -1.992) 4.531 4.647 ( 3.582 -6.086 3.411) 7.843 6.363 ( 0.095 -0.086 -0.705) 0.717 6.492 ( 0.425 -0.999 0.463) 1.180 7.013 ( 0.737 -1.217 0.669) 1.572 8.303 ( -0.646 1.243 -0.208) 1.416 8.392 ( -1.557 0.376 0.187) 1.613 8.600 ( 1.951 0.264 -1.063) 2.237 ======================= Grid point 564 (111/126) ======================= q-point: (-0.46 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( -4.985 8.084 -0.709) 9.524 1.738 ( -4.155 7.926 -8.859) 12.592 2.220 ( -6.730 -6.306 4.442) 10.237 2.327 ( -7.481 -2.331 5.352) 9.489 2.664 ( 0.795 1.250 -5.196) 5.403 2.897 ( 2.023 2.618 -0.163) 3.312 3.065 ( -0.128 -1.208 0.012) 1.215 3.684 ( -5.807 1.531 2.129) 6.372 4.547 ( -5.657 -10.313 3.427) 12.251 6.397 ( 3.172 1.343 -0.641) 3.504 6.523 ( 3.517 0.722 0.110) 3.592 7.044 ( 3.332 0.353 0.606) 3.405 8.279 ( -2.136 -0.897 -0.167) 2.323 8.384 ( -0.918 2.061 1.630) 2.784 8.667 ( 4.765 1.097 -3.598) 6.071 ======================= Grid point 565 (112/126) ======================= q-point: (-0.38 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( -1.823 2.266 -1.794) 3.417 1.711 ( -7.599 6.410 -2.872) 10.348 2.018 ( -10.049 -4.181 2.164) 11.097 2.133 ( -12.098 -3.493 -2.241) 12.790 2.680 ( 1.506 -1.410 -2.729) 3.421 2.925 ( -1.657 0.134 2.189) 2.749 3.075 ( 2.131 0.545 -1.102) 2.460 3.595 ( -7.455 3.474 5.033) 9.643 4.283 ( -12.099 -11.935 3.510) 17.354 6.497 ( 6.892 2.415 -0.283) 7.309 6.616 ( 5.777 1.712 -0.871) 6.088 7.125 ( 4.972 1.541 0.717) 5.255 8.225 ( -2.031 -2.743 -0.157) 3.417 8.393 ( -1.485 3.704 2.371) 4.642 8.761 ( 5.146 0.120 -4.800) 7.038 ======================= Grid point 566 (113/126) ======================= q-point: (-0.31 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( -2.177 -1.689 1.604) 3.188 1.590 ( -10.148 -0.134 8.845) 13.462 1.846 ( -8.654 1.071 -2.973) 9.213 1.890 ( -11.476 -2.472 -13.538) 17.919 2.689 ( 1.434 -1.999 -0.005) 2.460 2.847 ( -6.321 -1.450 4.602) 7.952 3.111 ( 0.536 -0.482 -3.159) 3.240 3.507 ( -8.722 5.348 5.962) 11.841 3.960 ( -11.568 -9.587 1.828) 15.135 6.681 ( 11.416 3.005 1.923) 11.960 6.741 ( 7.408 2.142 -2.813) 8.209 7.231 ( 5.391 2.215 1.159) 5.942 8.162 ( -1.580 -3.899 -0.502) 4.237 8.397 ( -3.366 4.603 2.744) 6.329 8.821 ( 2.714 -2.103 -5.203) 6.234 ======================= Grid point 567 (114/126) ======================= q-point: (-0.23 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( -8.114 -2.786 14.613) 16.946 1.456 ( -5.169 -0.537 12.450) 13.491 1.705 ( -5.310 -1.378 -14.618) 15.613 1.769 ( -5.558 1.894 -14.943) 16.055 2.646 ( -7.945 -3.173 10.724) 13.718 2.732 ( -2.141 -0.229 -0.096) 2.155 3.053 ( -6.741 -0.584 -7.577) 10.159 3.331 ( -15.865 -0.124 4.687) 16.543 3.841 ( 4.527 -0.226 -0.104) 4.534 6.836 ( 6.405 0.570 1.444) 6.590 7.003 ( 18.849 3.967 -1.082) 19.292 7.341 ( 4.940 2.463 1.741) 5.788 8.097 ( -1.600 -4.034 -0.969) 4.447 8.348 ( -8.126 3.996 1.551) 9.187 8.801 ( -1.630 -3.958 -4.197) 5.995 ======================= Grid point 572 (115/126) ======================= q-point: ( 0.15 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 1.564 5.481 4.165) 7.060 1.591 ( 6.479 8.794 11.506) 15.865 1.821 ( 2.251 10.466 -9.551) 14.347 1.916 ( 7.347 6.318 -11.361) 14.933 2.658 ( -1.220 -1.039 2.290) 2.795 2.832 ( 3.305 5.964 4.219) 8.018 3.104 ( 0.013 0.060 -3.720) 3.721 3.632 ( 11.606 11.673 3.295) 16.788 3.827 ( 1.058 4.028 -0.886) 4.258 6.705 ( -5.461 -8.651 2.760) 10.596 6.768 ( -4.793 -9.106 -3.495) 10.867 7.259 ( -2.834 -5.611 0.661) 6.320 8.118 ( 1.396 2.564 -0.516) 2.965 8.473 ( 3.496 1.591 0.883) 3.941 8.759 ( -3.972 0.027 -1.292) 4.177 ======================= Grid point 573 (116/126) ======================= q-point: ( 0.23 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 2.794 7.095 -1.106) 7.705 1.775 ( 2.135 10.841 12.629) 16.780 1.970 ( 3.853 10.381 -9.829) 14.806 2.132 ( 9.589 8.014 -7.178) 14.412 2.621 ( -1.172 -1.996 1.988) 3.051 2.914 ( 1.337 2.246 3.478) 4.351 3.083 ( -0.619 -1.779 -2.987) 3.531 3.821 ( -2.872 12.475 -3.025) 13.154 4.015 ( 17.083 0.438 3.544) 17.452 6.534 ( -4.755 -6.652 -0.348) 8.184 6.635 ( -3.949 -5.260 -0.594) 6.604 7.149 ( -3.685 -5.206 0.307) 6.385 8.182 ( 3.088 2.489 -0.356) 3.983 8.504 ( -0.650 0.652 -1.213) 1.523 8.683 ( -3.468 -2.262 1.985) 4.591 ======================= Grid point 574 (117/126) ======================= q-point: ( 0.31 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 2.650 8.482 -4.842) 10.120 1.856 ( -7.023 16.098 9.689) 20.059 2.134 ( 6.371 3.472 -4.899) 8.755 2.364 ( 8.018 7.568 -4.881) 12.057 2.591 ( -0.475 -0.525 3.146) 3.225 2.917 ( -1.771 -0.067 2.753) 3.274 3.066 ( 0.392 -1.451 -2.623) 3.023 3.859 ( -4.190 8.223 -4.800) 10.402 4.286 ( 15.865 -3.498 3.937) 16.716 6.423 ( -3.006 -3.215 -0.650) 4.449 6.533 ( -2.688 -3.945 0.126) 4.776 7.048 ( -2.630 -4.251 0.374) 5.013 8.259 ( 2.823 2.767 -0.270) 3.962 8.480 ( -2.728 0.813 -2.417) 3.734 8.610 ( -2.077 -2.714 3.101) 4.614 ======================= Grid point 575 (118/126) ======================= q-point: ( 0.38 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( -2.837 5.105 -1.373) 6.000 1.903 ( -8.606 22.706 0.275) 24.284 2.224 ( 4.359 -3.520 0.198) 5.607 2.472 ( -0.854 0.683 1.247) 1.659 2.642 ( 3.009 6.416 -0.265) 7.092 2.878 ( -2.027 -0.115 0.516) 2.095 3.059 ( 0.515 -1.883 -1.617) 2.535 3.846 ( -4.516 4.610 -3.197) 7.202 4.454 ( 10.459 -8.327 3.161) 13.737 6.368 ( -1.163 -0.845 -0.462) 1.510 6.475 ( -0.438 -2.502 0.446) 2.579 6.988 ( -0.249 -2.783 0.440) 2.828 8.321 ( 1.013 2.740 -0.076) 2.923 8.435 ( -3.050 0.555 -1.034) 3.268 8.575 ( 0.522 -1.265 0.754) 1.563 ======================= Grid point 576 (119/126) ======================= q-point: (-0.54 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( -7.697 5.651 2.216) 9.802 1.968 ( -8.716 17.944 -5.749) 20.761 2.223 ( 0.266 -4.047 0.447) 4.080 2.410 ( -5.085 -1.593 6.649) 8.521 2.703 ( -2.673 2.823 -4.995) 6.329 2.885 ( 2.307 2.061 -0.319) 3.111 3.047 ( 0.386 -1.990 -0.620) 2.119 3.806 ( -5.046 4.226 1.010) 6.658 4.463 ( 2.430 -12.222 2.109) 12.638 6.369 ( 1.306 0.578 -0.479) 1.507 6.473 ( 2.314 -0.873 0.555) 2.535 6.989 ( 2.575 -1.159 0.387) 2.850 8.323 ( -2.989 0.491 -0.214) 3.037 8.416 ( -0.469 2.210 0.968) 2.458 8.602 ( 3.332 -0.270 -1.933) 3.862 ======================= Grid point 577 (120/126) ======================= q-point: (-0.46 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( -7.443 4.321 0.842) 8.647 1.933 ( -9.963 6.989 1.789) 12.301 2.152 ( -7.539 2.088 -6.631) 10.255 2.280 ( -8.513 -2.661 3.534) 9.593 2.656 ( -1.383 -2.140 -3.743) 4.528 2.940 ( 0.665 1.094 0.971) 1.606 3.045 ( 1.436 -0.509 -1.276) 1.987 3.769 ( -6.186 7.737 4.783) 11.000 4.308 ( -5.502 -13.630 1.360) 14.762 6.421 ( 4.106 1.008 -0.438) 4.251 6.534 ( 5.035 0.385 -0.045) 5.049 7.048 ( 4.916 0.144 0.344) 4.930 8.257 ( -3.912 -1.046 -0.052) 4.050 8.442 ( -0.098 3.389 1.688) 3.788 8.669 ( 4.966 -0.934 -3.116) 5.937 ======================= Grid point 578 (121/126) ======================= q-point: (-0.38 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( -5.680 1.541 -0.327) 5.894 1.782 ( -11.624 0.489 9.151) 14.802 2.034 ( -10.315 4.958 -6.687) 13.255 2.064 ( -12.309 -4.292 -7.390) 14.985 2.641 ( 1.722 -2.058 0.026) 2.683 2.918 ( -3.118 -0.472 2.951) 4.319 3.080 ( 2.272 0.034 -2.713) 3.539 3.742 ( -8.637 11.366 5.571) 15.324 4.042 ( -10.162 -12.244 0.372) 15.916 6.532 ( 8.171 1.018 -0.125) 8.235 6.638 ( 6.521 0.499 -0.868) 6.597 7.148 ( 6.163 0.743 0.473) 6.226 8.181 ( -3.616 -1.333 -0.224) 3.860 8.471 ( -0.681 3.632 2.008) 4.205 8.735 ( 4.453 -2.627 -3.066) 6.011 ======================= Grid point 586 (122/126) ======================= q-point: ( 0.23 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 5.517 6.694 -1.729) 8.845 1.963 ( 4.578 8.195 10.946) 14.420 2.198 ( -0.763 11.477 -4.567) 12.376 2.280 ( 11.512 7.191 -7.547) 15.530 2.602 ( -1.888 0.885 0.147) 2.090 2.939 ( -0.624 0.429 2.849) 2.948 3.048 ( -0.298 -1.824 -2.935) 3.468 3.987 ( 14.818 -2.624 5.058) 15.875 4.053 ( -7.720 10.431 -2.202) 13.162 6.432 ( -2.158 -3.885 -0.454) 4.467 6.537 ( -2.808 -4.732 0.031) 5.502 7.050 ( -2.813 -4.850 0.225) 5.611 8.247 ( 2.366 3.946 -0.166) 4.603 8.495 ( 1.005 -1.261 0.458) 1.677 8.636 ( -3.998 -2.647 -0.670) 4.842 ======================= Grid point 587 (123/126) ======================= q-point: ( 0.31 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( 1.791 6.927 -3.151) 7.818 2.089 ( 4.112 2.588 7.714) 9.117 2.260 ( -4.501 11.413 2.450) 12.511 2.511 ( 2.563 8.801 -8.707) 12.642 2.614 ( 3.974 2.988 2.106) 5.399 2.912 ( -2.135 -0.801 1.665) 2.823 3.033 ( 0.323 -1.802 -2.351) 2.980 3.993 ( -7.610 5.229 -3.027) 9.717 4.173 ( 12.586 -7.377 3.525) 15.009 6.380 ( -1.235 -1.237 -0.215) 1.762 6.461 ( -1.424 -3.416 0.422) 3.725 6.972 ( -1.435 -3.413 0.219) 3.709 8.324 ( 2.126 3.662 -0.076) 4.236 8.484 ( -1.483 -0.195 -1.213) 1.926 8.562 ( -1.482 -2.263 1.023) 2.892 ======================= Grid point 588 (124/126) ======================= q-point: ( 0.38 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( -4.425 5.820 -1.121) 7.397 2.136 ( 2.572 -5.003 -0.128) 5.627 2.299 ( -5.263 14.371 9.750) 18.146 2.506 ( -7.140 5.015 -3.726) 9.488 2.767 ( 2.076 5.578 -2.982) 6.657 2.861 ( -0.265 -2.162 -0.469) 2.229 3.021 ( 0.326 -1.566 -1.238) 2.023 3.928 ( -4.707 4.112 -0.442) 6.266 4.254 ( 7.680 -11.169 1.429) 13.630 6.364 ( -0.189 0.378 -0.115) 0.438 6.430 ( 1.093 -1.998 0.613) 2.359 6.943 ( 1.053 -1.791 0.213) 2.089 8.370 ( -0.867 1.868 -0.139) 2.064 8.451 ( -1.846 1.322 -0.018) 2.271 8.550 ( 1.910 -1.462 -0.406) 2.440 ======================= Grid point 590 (125/126) ======================= q-point: (-0.54 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( -7.852 3.840 -0.498) 8.755 2.087 ( -3.969 -2.258 4.979) 6.756 2.330 ( -4.486 5.569 3.421) 7.928 2.406 ( -10.476 5.688 -3.194) 12.341 2.689 ( -5.767 -4.592 -5.892) 9.437 2.920 ( 2.878 0.866 1.181) 3.229 3.020 ( 0.944 -0.260 -1.548) 1.831 3.931 ( -2.872 9.349 3.551) 10.405 4.211 ( 1.077 -12.800 -0.644) 12.862 6.380 ( 1.643 0.439 -0.209) 1.714 6.460 ( 3.705 -0.413 0.463) 3.756 6.972 ( 3.688 -0.496 0.182) 3.725 8.325 ( -4.364 -0.061 -0.115) 4.366 8.465 ( 0.412 2.431 0.779) 2.586 8.585 ( 3.643 -1.471 -1.388) 4.166 ======================= Grid point 601 (126/126) ======================= q-point: ( 0.31 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 2.84e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( 3.543 5.408 -1.865) 6.729 2.064 ( -1.925 -3.122 -0.238) 3.676 2.393 ( 0.614 2.245 14.533) 14.718 2.683 ( 12.152 3.909 -2.082) 12.934 2.726 ( -5.178 10.326 -7.205) 13.614 2.861 ( -1.819 -5.216 -1.212) 5.655 3.009 ( -0.069 -0.461 -1.156) 1.247 4.026 ( 2.752 -2.339 0.868) 3.714 4.076 ( -4.017 -0.497 -0.165) 4.051 6.373 ( 0.228 0.428 0.163) 0.512 6.406 ( -1.150 -2.040 0.503) 2.395 6.924 ( -0.766 -1.317 0.133) 1.529 8.386 ( 1.172 2.165 -0.168) 2.468 8.481 ( 0.849 0.172 -0.155) 0.880 8.522 ( -1.758 -1.794 -0.142) 2.515 =================== 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 10.0 347.514 347.514 461.703 -0.000 -0.000 0.000 3/17745 20.0 92.908 92.908 126.320 -0.000 0.000 0.000 3/17745 30.0 44.558 44.558 62.799 -0.000 0.000 0.000 3/17745 40.0 29.801 29.801 42.767 -0.000 0.000 0.000 3/17745 50.0 22.738 22.738 32.778 -0.000 0.000 0.000 3/17745 60.0 18.492 18.492 26.591 -0.000 0.000 0.000 3/17745 70.0 15.619 15.619 22.335 -0.000 0.000 0.000 3/17745 80.0 13.536 13.536 19.229 -0.000 0.000 0.000 3/17745 90.0 11.954 11.954 16.869 -0.000 0.000 0.000 3/17745 100.0 10.711 10.711 15.021 -0.000 0.000 0.000 3/17745 110.0 9.708 9.708 13.539 -0.000 0.000 0.000 3/17745 120.0 8.882 8.882 12.326 -0.000 0.000 0.000 3/17745 130.0 8.189 8.189 11.315 -0.000 0.000 0.000 3/17745 140.0 7.599 7.599 10.460 -0.000 0.000 0.000 3/17745 150.0 7.091 7.091 9.728 -0.000 0.000 0.000 3/17745 160.0 6.648 6.648 9.093 -0.000 0.000 0.000 3/17745 170.0 6.258 6.258 8.538 -0.000 0.000 0.000 3/17745 180.0 5.912 5.912 8.048 -0.000 0.000 0.000 3/17745 190.0 5.603 5.603 7.613 -0.000 0.000 0.000 3/17745 200.0 5.326 5.326 7.223 -0.000 0.000 0.000 3/17745 210.0 5.075 5.075 6.872 -0.000 0.000 0.000 3/17745 220.0 4.847 4.847 6.554 -0.000 0.000 0.000 3/17745 230.0 4.638 4.638 6.265 -0.000 0.000 0.000 3/17745 240.0 4.448 4.448 6.001 -0.000 0.000 0.000 3/17745 250.0 4.272 4.272 5.758 -0.000 0.000 0.000 3/17745 260.0 4.110 4.110 5.535 -0.000 0.000 0.000 3/17745 270.0 3.960 3.960 5.329 -0.000 0.000 0.000 3/17745 280.0 3.821 3.821 5.137 -0.000 0.000 0.000 3/17745 290.0 3.691 3.691 4.959 -0.000 0.000 0.000 3/17745 300.0 3.570 3.570 4.794 -0.000 0.000 0.000 3/17745 310.0 3.456 3.456 4.639 -0.000 0.000 0.000 3/17745 320.0 3.350 3.350 4.494 -0.000 0.000 0.000 3/17745 330.0 3.250 3.250 4.357 -0.000 0.000 0.000 3/17745 340.0 3.156 3.156 4.229 -0.000 0.000 0.000 3/17745 350.0 3.067 3.067 4.109 -0.000 0.000 0.000 3/17745 360.0 2.983 2.983 3.995 -0.000 0.000 0.000 3/17745 370.0 2.904 2.904 3.887 -0.000 0.000 0.000 3/17745 380.0 2.828 2.828 3.785 -0.000 0.000 0.000 3/17745 390.0 2.757 2.757 3.688 -0.000 0.000 0.000 3/17745 400.0 2.689 2.689 3.596 -0.000 0.000 0.000 3/17745 410.0 2.624 2.624 3.509 -0.000 0.000 0.000 3/17745 420.0 2.563 2.563 3.426 -0.000 0.000 0.000 3/17745 430.0 2.504 2.504 3.347 -0.000 0.000 0.000 3/17745 440.0 2.448 2.448 3.271 -0.000 0.000 0.000 3/17745 450.0 2.394 2.394 3.198 -0.000 0.000 0.000 3/17745 460.0 2.343 2.343 3.129 -0.000 0.000 0.000 3/17745 470.0 2.294 2.294 3.063 -0.000 0.000 0.000 3/17745 480.0 2.247 2.247 3.000 -0.000 0.000 0.000 3/17745 490.0 2.201 2.201 2.939 -0.000 0.000 0.000 3/17745 500.0 2.158 2.158 2.880 -0.000 0.000 0.000 3/17745 510.0 2.116 2.116 2.824 -0.000 0.000 0.000 3/17745 520.0 2.076 2.076 2.770 -0.000 0.000 0.000 3/17745 530.0 2.037 2.037 2.718 -0.000 0.000 0.000 3/17745 540.0 2.000 2.000 2.668 -0.000 0.000 0.000 3/17745 550.0 1.964 1.964 2.620 -0.000 0.000 0.000 3/17745 560.0 1.929 1.929 2.574 -0.000 0.000 0.000 3/17745 570.0 1.896 1.896 2.529 -0.000 0.000 0.000 3/17745 580.0 1.864 1.864 2.485 -0.000 0.000 0.000 3/17745 590.0 1.833 1.833 2.444 -0.000 0.000 0.000 3/17745 600.0 1.802 1.802 2.403 -0.000 0.000 0.000 3/17745 610.0 1.773 1.773 2.364 -0.000 0.000 0.000 3/17745 620.0 1.745 1.745 2.326 -0.000 0.000 0.000 3/17745 630.0 1.717 1.717 2.289 -0.000 0.000 0.000 3/17745 640.0 1.691 1.691 2.254 -0.000 0.000 0.000 3/17745 650.0 1.665 1.665 2.219 -0.000 0.000 0.000 3/17745 660.0 1.640 1.640 2.186 -0.000 0.000 0.000 3/17745 670.0 1.616 1.616 2.154 -0.000 0.000 0.000 3/17745 680.0 1.593 1.593 2.122 -0.000 0.000 0.000 3/17745 690.0 1.570 1.570 2.092 -0.000 0.000 0.000 3/17745 700.0 1.548 1.548 2.062 -0.000 0.000 0.000 3/17745 710.0 1.526 1.526 2.033 -0.000 0.000 0.000 3/17745 720.0 1.505 1.505 2.005 -0.000 0.000 0.000 3/17745 730.0 1.485 1.485 1.978 -0.000 0.000 0.000 3/17745 740.0 1.465 1.465 1.951 -0.000 0.000 0.000 3/17745 750.0 1.445 1.445 1.925 -0.000 0.000 0.000 3/17745 760.0 1.427 1.427 1.900 -0.000 0.000 0.000 3/17745 770.0 1.408 1.408 1.876 -0.000 0.000 0.000 3/17745 780.0 1.390 1.390 1.852 -0.000 0.000 0.000 3/17745 790.0 1.373 1.373 1.829 -0.000 0.000 0.000 3/17745 800.0 1.356 1.356 1.806 -0.000 0.000 0.000 3/17745 810.0 1.339 1.339 1.784 -0.000 0.000 0.000 3/17745 820.0 1.323 1.323 1.762 -0.000 0.000 0.000 3/17745 830.0 1.307 1.307 1.741 -0.000 0.000 0.000 3/17745 840.0 1.292 1.292 1.720 -0.000 0.000 0.000 3/17745 850.0 1.277 1.277 1.700 -0.000 0.000 0.000 3/17745 860.0 1.262 1.262 1.681 -0.000 0.000 0.000 3/17745 870.0 1.248 1.248 1.661 -0.000 0.000 0.000 3/17745 880.0 1.234 1.234 1.643 -0.000 0.000 0.000 3/17745 890.0 1.220 1.220 1.624 -0.000 0.000 0.000 3/17745 900.0 1.207 1.207 1.606 -0.000 0.000 0.000 3/17745 910.0 1.193 1.193 1.589 -0.000 0.000 0.000 3/17745 920.0 1.181 1.181 1.572 -0.000 0.000 0.000 3/17745 930.0 1.168 1.168 1.555 -0.000 0.000 0.000 3/17745 940.0 1.156 1.156 1.538 -0.000 0.000 0.000 3/17745 950.0 1.144 1.144 1.522 -0.000 0.000 0.000 3/17745 960.0 1.132 1.132 1.507 -0.000 0.000 0.000 3/17745 970.0 1.120 1.120 1.491 -0.000 0.000 0.000 3/17745 980.0 1.109 1.109 1.476 -0.000 0.000 0.000 3/17745 990.0 1.098 1.098 1.461 -0.000 0.000 0.000 3/17745 1000.0 1.087 1.087 1.447 -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 23:48:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|