----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:49:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.627463159291326 0.000000000000000 0.000000000000000 b -2.313731579645663 4.007500651022884 0.000000000000000 c 0.000000000000000 0.000000000000000 7.388700280000000 Atomic positions (fractional): *1 Mg 0.33333333333333 0.66666666666667 0.36716688711077 24.305 2 Mg 0.66666666666667 0.33333333333333 0.63283311288924 24.305 *3 Sb 0.33333333333333 0.66666666666667 0.76219850594258 121.760 4 Sb 0.66666666666667 0.33333333333333 0.23780149405742 121.760 *5 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.627463159291326 0.000000000000000 0.000000000000000 b -2.313731579645663 4.007500651022884 0.000000000000000 c 0.000000000000000 0.000000000000000 7.388700280000000 Atomic positions (fractional): *1 Mg 0.33333333333333 0.66666666666667 0.36716688711077 24.305 > 1 2 Mg 0.66666666666667 0.33333333333333 0.63283311288924 24.305 > 2 *3 Sb 0.33333333333333 0.66666666666667 0.76219850594258 121.760 > 3 4 Sb 0.66666666666667 0.33333333333333 0.23780149405742 121.760 > 4 *5 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.882389477873977 0.000000000000000 0.000000000000000 b -6.941194738936988 12.022501953068652 0.000000000000000 c 0.000000000000000 0.000000000000000 14.777400560000000 Atomic positions (fractional): *1 Mg 0.11111111111111 0.22222222222222 0.18358344355538 24.305 > 1 2 Mg 0.44444444444444 0.22222222222222 0.18358344355538 24.305 > 1 3 Mg 0.77777777777778 0.22222222222222 0.18358344355538 24.305 > 1 4 Mg 0.11111111111111 0.55555555555556 0.18358344355538 24.305 > 1 5 Mg 0.44444444444444 0.55555555555556 0.18358344355538 24.305 > 1 6 Mg 0.77777777777778 0.55555555555556 0.18358344355538 24.305 > 1 7 Mg 0.11111111111111 0.88888888888889 0.18358344355538 24.305 > 1 8 Mg 0.44444444444444 0.88888888888889 0.18358344355538 24.305 > 1 9 Mg 0.77777777777778 0.88888888888889 0.18358344355538 24.305 > 1 10 Mg 0.11111111111111 0.22222222222222 0.68358344355538 24.305 > 1 11 Mg 0.44444444444444 0.22222222222222 0.68358344355538 24.305 > 1 12 Mg 0.77777777777778 0.22222222222222 0.68358344355538 24.305 > 1 13 Mg 0.11111111111111 0.55555555555556 0.68358344355538 24.305 > 1 14 Mg 0.44444444444444 0.55555555555556 0.68358344355538 24.305 > 1 15 Mg 0.77777777777778 0.55555555555556 0.68358344355538 24.305 > 1 16 Mg 0.11111111111111 0.88888888888889 0.68358344355538 24.305 > 1 17 Mg 0.44444444444444 0.88888888888889 0.68358344355538 24.305 > 1 18 Mg 0.77777777777778 0.88888888888889 0.68358344355538 24.305 > 1 19 Mg 0.22222222222222 0.11111111111111 0.31641655644462 24.305 > 2 20 Mg 0.55555555555556 0.11111111111111 0.31641655644462 24.305 > 2 21 Mg 0.88888888888889 0.11111111111111 0.31641655644462 24.305 > 2 22 Mg 0.22222222222222 0.44444444444444 0.31641655644462 24.305 > 2 23 Mg 0.55555555555556 0.44444444444444 0.31641655644462 24.305 > 2 24 Mg 0.88888888888889 0.44444444444444 0.31641655644462 24.305 > 2 25 Mg 0.22222222222222 0.77777777777778 0.31641655644462 24.305 > 2 26 Mg 0.55555555555556 0.77777777777778 0.31641655644462 24.305 > 2 27 Mg 0.88888888888889 0.77777777777778 0.31641655644462 24.305 > 2 28 Mg 0.22222222222222 0.11111111111111 0.81641655644462 24.305 > 2 29 Mg 0.55555555555556 0.11111111111111 0.81641655644462 24.305 > 2 30 Mg 0.88888888888889 0.11111111111111 0.81641655644462 24.305 > 2 31 Mg 0.22222222222222 0.44444444444444 0.81641655644462 24.305 > 2 32 Mg 0.55555555555556 0.44444444444444 0.81641655644462 24.305 > 2 33 Mg 0.88888888888889 0.44444444444444 0.81641655644462 24.305 > 2 34 Mg 0.22222222222222 0.77777777777778 0.81641655644462 24.305 > 2 35 Mg 0.55555555555556 0.77777777777778 0.81641655644462 24.305 > 2 36 Mg 0.88888888888889 0.77777777777778 0.81641655644462 24.305 > 2 *37 Sb 0.11111111111111 0.22222222222222 0.38109925297129 121.760 > 3 38 Sb 0.44444444444444 0.22222222222222 0.38109925297129 121.760 > 3 39 Sb 0.77777777777778 0.22222222222222 0.38109925297129 121.760 > 3 40 Sb 0.11111111111111 0.55555555555556 0.38109925297129 121.760 > 3 41 Sb 0.44444444444444 0.55555555555556 0.38109925297129 121.760 > 3 42 Sb 0.77777777777778 0.55555555555556 0.38109925297129 121.760 > 3 43 Sb 0.11111111111111 0.88888888888889 0.38109925297129 121.760 > 3 44 Sb 0.44444444444444 0.88888888888889 0.38109925297129 121.760 > 3 45 Sb 0.77777777777778 0.88888888888889 0.38109925297129 121.760 > 3 46 Sb 0.11111111111111 0.22222222222222 0.88109925297129 121.760 > 3 47 Sb 0.44444444444444 0.22222222222222 0.88109925297129 121.760 > 3 48 Sb 0.77777777777778 0.22222222222222 0.88109925297129 121.760 > 3 49 Sb 0.11111111111111 0.55555555555556 0.88109925297129 121.760 > 3 50 Sb 0.44444444444444 0.55555555555556 0.88109925297129 121.760 > 3 51 Sb 0.77777777777778 0.55555555555556 0.88109925297129 121.760 > 3 52 Sb 0.11111111111111 0.88888888888889 0.88109925297129 121.760 > 3 53 Sb 0.44444444444444 0.88888888888889 0.88109925297129 121.760 > 3 54 Sb 0.77777777777778 0.88888888888889 0.88109925297129 121.760 > 3 55 Sb 0.22222222222222 0.11111111111111 0.11890074702871 121.760 > 4 56 Sb 0.55555555555556 0.11111111111111 0.11890074702871 121.760 > 4 57 Sb 0.88888888888889 0.11111111111111 0.11890074702871 121.760 > 4 58 Sb 0.22222222222222 0.44444444444444 0.11890074702871 121.760 > 4 59 Sb 0.55555555555556 0.44444444444444 0.11890074702871 121.760 > 4 60 Sb 0.88888888888889 0.44444444444444 0.11890074702871 121.760 > 4 61 Sb 0.22222222222222 0.77777777777778 0.11890074702871 121.760 > 4 62 Sb 0.55555555555556 0.77777777777778 0.11890074702871 121.760 > 4 63 Sb 0.88888888888889 0.77777777777778 0.11890074702871 121.760 > 4 64 Sb 0.22222222222222 0.11111111111111 0.61890074702871 121.760 > 4 65 Sb 0.55555555555556 0.11111111111111 0.61890074702871 121.760 > 4 66 Sb 0.88888888888889 0.11111111111111 0.61890074702871 121.760 > 4 67 Sb 0.22222222222222 0.44444444444444 0.61890074702871 121.760 > 4 68 Sb 0.55555555555556 0.44444444444444 0.61890074702871 121.760 > 4 69 Sb 0.88888888888889 0.44444444444444 0.61890074702871 121.760 > 4 70 Sb 0.22222222222222 0.77777777777778 0.61890074702871 121.760 > 4 71 Sb 0.55555555555556 0.77777777777778 0.61890074702871 121.760 > 4 72 Sb 0.88888888888889 0.77777777777778 0.61890074702871 121.760 > 4 *73 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 5 74 Yb 0.33333333333333 0.00000000000000 0.00000000000000 173.054 > 5 75 Yb 0.66666666666667 0.00000000000000 0.00000000000000 173.054 > 5 76 Yb 0.00000000000000 0.33333333333333 0.00000000000000 173.054 > 5 77 Yb 0.33333333333333 0.33333333333333 0.00000000000000 173.054 > 5 78 Yb 0.66666666666667 0.33333333333333 0.00000000000000 173.054 > 5 79 Yb 0.00000000000000 0.66666666666667 0.00000000000000 173.054 > 5 80 Yb 0.33333333333333 0.66666666666667 0.00000000000000 173.054 > 5 81 Yb 0.66666666666667 0.66666666666667 0.00000000000000 173.054 > 5 82 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 5 83 Yb 0.33333333333333 0.00000000000000 0.50000000000000 173.054 > 5 84 Yb 0.66666666666667 0.00000000000000 0.50000000000000 173.054 > 5 85 Yb 0.00000000000000 0.33333333333333 0.50000000000000 173.054 > 5 86 Yb 0.33333333333333 0.33333333333333 0.50000000000000 173.054 > 5 87 Yb 0.66666666666667 0.33333333333333 0.50000000000000 173.054 > 5 88 Yb 0.00000000000000 0.66666666666667 0.50000000000000 173.054 > 5 89 Yb 0.33333333333333 0.66666666666667 0.50000000000000 173.054 > 5 90 Yb 0.66666666666667 0.66666666666667 0.50000000000000 173.054 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.5172484 0.0000000 0.0000000 -0.0000000 13.5172484 0.0000000 0.0000000 0.0000000 12.5907189 -------------------------- Born effective charges -------------------------- 1 Mg 1.9345278 -0.0000000 0.0000000 -0.0000000 1.9345278 0.0000000 0.0000000 0.0000000 1.8821775 2 Mg 1.9345278 -0.0000000 0.0000000 -0.0000000 1.9345278 0.0000000 0.0000000 0.0000000 1.8821775 3 Sb -3.3835048 0.0000000 0.0000000 0.0000000 -3.3835048 0.0000000 0.0000000 0.0000000 -3.1617511 4 Sb -3.3835048 0.0000000 0.0000000 0.0000000 -3.3835048 0.0000000 0.0000000 0.0000000 -3.1617511 5 Yb 2.8979539 -0.0000000 0.0000000 -0.0000000 2.8979539 0.0000000 0.0000000 0.0000000 2.5591472 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 172 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.090 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.096 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 172 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:49:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:49:37]------------------------- 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 4.627463159291326 0.000000000000000 0.000000000000000 b -2.313731579645663 4.007500651022884 0.000000000000000 c 0.000000000000000 0.000000000000000 7.388700280000000 Atomic positions (fractional): 1 Mg 0.33333333333333 0.66666666666667 0.36716688711077 24.305 2 Mg 0.66666666666667 0.33333333333333 0.63283311288924 24.305 3 Sb 0.33333333333333 0.66666666666667 0.76219850594258 121.760 4 Sb 0.66666666666667 0.33333333333333 0.23780149405742 121.760 5 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.882389477873977 0.000000000000000 0.000000000000000 b -6.941194738936988 12.022501953068652 0.000000000000000 c 0.000000000000000 0.000000000000000 14.777400560000000 Atomic positions (fractional): 1 Mg 0.11111111111111 0.22222222222222 0.18358344355538 24.305 > 1 2 Mg 0.44444444444444 0.22222222222222 0.18358344355538 24.305 > 1 3 Mg 0.77777777777778 0.22222222222222 0.18358344355538 24.305 > 1 4 Mg 0.11111111111111 0.55555555555556 0.18358344355538 24.305 > 1 5 Mg 0.44444444444444 0.55555555555556 0.18358344355538 24.305 > 1 6 Mg 0.77777777777778 0.55555555555556 0.18358344355538 24.305 > 1 7 Mg 0.11111111111111 0.88888888888889 0.18358344355538 24.305 > 1 8 Mg 0.44444444444444 0.88888888888889 0.18358344355538 24.305 > 1 9 Mg 0.77777777777778 0.88888888888889 0.18358344355538 24.305 > 1 10 Mg 0.11111111111111 0.22222222222222 0.68358344355538 24.305 > 1 11 Mg 0.44444444444444 0.22222222222222 0.68358344355538 24.305 > 1 12 Mg 0.77777777777778 0.22222222222222 0.68358344355538 24.305 > 1 13 Mg 0.11111111111111 0.55555555555556 0.68358344355538 24.305 > 1 14 Mg 0.44444444444444 0.55555555555556 0.68358344355538 24.305 > 1 15 Mg 0.77777777777778 0.55555555555556 0.68358344355538 24.305 > 1 16 Mg 0.11111111111111 0.88888888888889 0.68358344355538 24.305 > 1 17 Mg 0.44444444444444 0.88888888888889 0.68358344355538 24.305 > 1 18 Mg 0.77777777777778 0.88888888888889 0.68358344355538 24.305 > 1 19 Mg 0.22222222222222 0.11111111111111 0.31641655644462 24.305 > 19 20 Mg 0.55555555555556 0.11111111111111 0.31641655644462 24.305 > 19 21 Mg 0.88888888888889 0.11111111111111 0.31641655644462 24.305 > 19 22 Mg 0.22222222222222 0.44444444444444 0.31641655644462 24.305 > 19 23 Mg 0.55555555555556 0.44444444444444 0.31641655644462 24.305 > 19 24 Mg 0.88888888888889 0.44444444444444 0.31641655644462 24.305 > 19 25 Mg 0.22222222222222 0.77777777777778 0.31641655644462 24.305 > 19 26 Mg 0.55555555555556 0.77777777777778 0.31641655644462 24.305 > 19 27 Mg 0.88888888888889 0.77777777777778 0.31641655644462 24.305 > 19 28 Mg 0.22222222222222 0.11111111111111 0.81641655644462 24.305 > 19 29 Mg 0.55555555555556 0.11111111111111 0.81641655644462 24.305 > 19 30 Mg 0.88888888888889 0.11111111111111 0.81641655644462 24.305 > 19 31 Mg 0.22222222222222 0.44444444444444 0.81641655644462 24.305 > 19 32 Mg 0.55555555555556 0.44444444444444 0.81641655644462 24.305 > 19 33 Mg 0.88888888888889 0.44444444444444 0.81641655644462 24.305 > 19 34 Mg 0.22222222222222 0.77777777777778 0.81641655644462 24.305 > 19 35 Mg 0.55555555555556 0.77777777777778 0.81641655644462 24.305 > 19 36 Mg 0.88888888888889 0.77777777777778 0.81641655644462 24.305 > 19 37 Sb 0.11111111111111 0.22222222222222 0.38109925297129 121.760 > 37 38 Sb 0.44444444444444 0.22222222222222 0.38109925297129 121.760 > 37 39 Sb 0.77777777777778 0.22222222222222 0.38109925297129 121.760 > 37 40 Sb 0.11111111111111 0.55555555555556 0.38109925297129 121.760 > 37 41 Sb 0.44444444444444 0.55555555555556 0.38109925297129 121.760 > 37 42 Sb 0.77777777777778 0.55555555555556 0.38109925297129 121.760 > 37 43 Sb 0.11111111111111 0.88888888888889 0.38109925297129 121.760 > 37 44 Sb 0.44444444444444 0.88888888888889 0.38109925297129 121.760 > 37 45 Sb 0.77777777777778 0.88888888888889 0.38109925297129 121.760 > 37 46 Sb 0.11111111111111 0.22222222222222 0.88109925297129 121.760 > 37 47 Sb 0.44444444444444 0.22222222222222 0.88109925297129 121.760 > 37 48 Sb 0.77777777777778 0.22222222222222 0.88109925297129 121.760 > 37 49 Sb 0.11111111111111 0.55555555555556 0.88109925297129 121.760 > 37 50 Sb 0.44444444444444 0.55555555555556 0.88109925297129 121.760 > 37 51 Sb 0.77777777777778 0.55555555555556 0.88109925297129 121.760 > 37 52 Sb 0.11111111111111 0.88888888888889 0.88109925297129 121.760 > 37 53 Sb 0.44444444444444 0.88888888888889 0.88109925297129 121.760 > 37 54 Sb 0.77777777777778 0.88888888888889 0.88109925297129 121.760 > 37 55 Sb 0.22222222222222 0.11111111111111 0.11890074702871 121.760 > 55 56 Sb 0.55555555555556 0.11111111111111 0.11890074702871 121.760 > 55 57 Sb 0.88888888888889 0.11111111111111 0.11890074702871 121.760 > 55 58 Sb 0.22222222222222 0.44444444444444 0.11890074702871 121.760 > 55 59 Sb 0.55555555555556 0.44444444444444 0.11890074702871 121.760 > 55 60 Sb 0.88888888888889 0.44444444444444 0.11890074702871 121.760 > 55 61 Sb 0.22222222222222 0.77777777777778 0.11890074702871 121.760 > 55 62 Sb 0.55555555555556 0.77777777777778 0.11890074702871 121.760 > 55 63 Sb 0.88888888888889 0.77777777777778 0.11890074702871 121.760 > 55 64 Sb 0.22222222222222 0.11111111111111 0.61890074702871 121.760 > 55 65 Sb 0.55555555555556 0.11111111111111 0.61890074702871 121.760 > 55 66 Sb 0.88888888888889 0.11111111111111 0.61890074702871 121.760 > 55 67 Sb 0.22222222222222 0.44444444444444 0.61890074702871 121.760 > 55 68 Sb 0.55555555555556 0.44444444444444 0.61890074702871 121.760 > 55 69 Sb 0.88888888888889 0.44444444444444 0.61890074702871 121.760 > 55 70 Sb 0.22222222222222 0.77777777777778 0.61890074702871 121.760 > 55 71 Sb 0.55555555555556 0.77777777777778 0.61890074702871 121.760 > 55 72 Sb 0.88888888888889 0.77777777777778 0.61890074702871 121.760 > 55 73 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 73 74 Yb 0.33333333333333 0.00000000000000 0.00000000000000 173.054 > 73 75 Yb 0.66666666666667 0.00000000000000 0.00000000000000 173.054 > 73 76 Yb 0.00000000000000 0.33333333333333 0.00000000000000 173.054 > 73 77 Yb 0.33333333333333 0.33333333333333 0.00000000000000 173.054 > 73 78 Yb 0.66666666666667 0.33333333333333 0.00000000000000 173.054 > 73 79 Yb 0.00000000000000 0.66666666666667 0.00000000000000 173.054 > 73 80 Yb 0.33333333333333 0.66666666666667 0.00000000000000 173.054 > 73 81 Yb 0.66666666666667 0.66666666666667 0.00000000000000 173.054 > 73 82 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 73 83 Yb 0.33333333333333 0.00000000000000 0.50000000000000 173.054 > 73 84 Yb 0.66666666666667 0.00000000000000 0.50000000000000 173.054 > 73 85 Yb 0.00000000000000 0.33333333333333 0.50000000000000 173.054 > 73 86 Yb 0.33333333333333 0.33333333333333 0.50000000000000 173.054 > 73 87 Yb 0.66666666666667 0.33333333333333 0.50000000000000 173.054 > 73 88 Yb 0.00000000000000 0.66666666666667 0.50000000000000 173.054 > 73 89 Yb 0.33333333333333 0.66666666666667 0.50000000000000 173.054 > 73 90 Yb 0.66666666666667 0.66666666666667 0.50000000000000 173.054 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.5172484 0.0000000 0.0000000 -0.0000000 13.5172484 0.0000000 0.0000000 0.0000000 12.5907189 -------------------------- Born effective charges -------------------------- 1 Mg 1.9345278 -0.0000000 0.0000000 -0.0000000 1.9345278 0.0000000 0.0000000 0.0000000 1.8821775 2 Mg 1.9345278 -0.0000000 0.0000000 -0.0000000 1.9345278 0.0000000 0.0000000 0.0000000 1.8821775 3 Sb -3.3835048 0.0000000 0.0000000 0.0000000 -3.3835048 0.0000000 0.0000000 0.0000000 -3.1617511 4 Sb -3.3835048 0.0000000 0.0000000 0.0000000 -3.3835048 0.0000000 0.0000000 0.0000000 -3.1617511 5 Yb 2.8979539 -0.0000000 0.0000000 -0.0000000 2.8979539 0.0000000 0.0000000 0.0000000 2.5591472 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:49:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:49:41]------------------------- 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 4.627463159291326 0.000000000000000 0.000000000000000 b -2.313731579645663 4.007500651022884 0.000000000000000 c 0.000000000000000 0.000000000000000 7.388700280000000 Atomic positions (fractional): 1 Mg 0.33333333333333 0.66666666666667 0.36716688711077 24.305 2 Mg 0.66666666666667 0.33333333333333 0.63283311288924 24.305 3 Sb 0.33333333333333 0.66666666666667 0.76219850594258 121.760 4 Sb 0.66666666666667 0.33333333333333 0.23780149405742 121.760 5 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.882389477873977 0.000000000000000 0.000000000000000 b -6.941194738936988 12.022501953068652 0.000000000000000 c 0.000000000000000 0.000000000000000 14.777400560000000 Atomic positions (fractional): 1 Mg 0.11111111111111 0.22222222222222 0.18358344355538 24.305 > 1 2 Mg 0.44444444444444 0.22222222222222 0.18358344355538 24.305 > 1 3 Mg 0.77777777777778 0.22222222222222 0.18358344355538 24.305 > 1 4 Mg 0.11111111111111 0.55555555555556 0.18358344355538 24.305 > 1 5 Mg 0.44444444444444 0.55555555555556 0.18358344355538 24.305 > 1 6 Mg 0.77777777777778 0.55555555555556 0.18358344355538 24.305 > 1 7 Mg 0.11111111111111 0.88888888888889 0.18358344355538 24.305 > 1 8 Mg 0.44444444444444 0.88888888888889 0.18358344355538 24.305 > 1 9 Mg 0.77777777777778 0.88888888888889 0.18358344355538 24.305 > 1 10 Mg 0.11111111111111 0.22222222222222 0.68358344355538 24.305 > 1 11 Mg 0.44444444444444 0.22222222222222 0.68358344355538 24.305 > 1 12 Mg 0.77777777777778 0.22222222222222 0.68358344355538 24.305 > 1 13 Mg 0.11111111111111 0.55555555555556 0.68358344355538 24.305 > 1 14 Mg 0.44444444444444 0.55555555555556 0.68358344355538 24.305 > 1 15 Mg 0.77777777777778 0.55555555555556 0.68358344355538 24.305 > 1 16 Mg 0.11111111111111 0.88888888888889 0.68358344355538 24.305 > 1 17 Mg 0.44444444444444 0.88888888888889 0.68358344355538 24.305 > 1 18 Mg 0.77777777777778 0.88888888888889 0.68358344355538 24.305 > 1 19 Mg 0.22222222222222 0.11111111111111 0.31641655644462 24.305 > 19 20 Mg 0.55555555555556 0.11111111111111 0.31641655644462 24.305 > 19 21 Mg 0.88888888888889 0.11111111111111 0.31641655644462 24.305 > 19 22 Mg 0.22222222222222 0.44444444444444 0.31641655644462 24.305 > 19 23 Mg 0.55555555555556 0.44444444444444 0.31641655644462 24.305 > 19 24 Mg 0.88888888888889 0.44444444444444 0.31641655644462 24.305 > 19 25 Mg 0.22222222222222 0.77777777777778 0.31641655644462 24.305 > 19 26 Mg 0.55555555555556 0.77777777777778 0.31641655644462 24.305 > 19 27 Mg 0.88888888888889 0.77777777777778 0.31641655644462 24.305 > 19 28 Mg 0.22222222222222 0.11111111111111 0.81641655644462 24.305 > 19 29 Mg 0.55555555555556 0.11111111111111 0.81641655644462 24.305 > 19 30 Mg 0.88888888888889 0.11111111111111 0.81641655644462 24.305 > 19 31 Mg 0.22222222222222 0.44444444444444 0.81641655644462 24.305 > 19 32 Mg 0.55555555555556 0.44444444444444 0.81641655644462 24.305 > 19 33 Mg 0.88888888888889 0.44444444444444 0.81641655644462 24.305 > 19 34 Mg 0.22222222222222 0.77777777777778 0.81641655644462 24.305 > 19 35 Mg 0.55555555555556 0.77777777777778 0.81641655644462 24.305 > 19 36 Mg 0.88888888888889 0.77777777777778 0.81641655644462 24.305 > 19 37 Sb 0.11111111111111 0.22222222222222 0.38109925297129 121.760 > 37 38 Sb 0.44444444444444 0.22222222222222 0.38109925297129 121.760 > 37 39 Sb 0.77777777777778 0.22222222222222 0.38109925297129 121.760 > 37 40 Sb 0.11111111111111 0.55555555555556 0.38109925297129 121.760 > 37 41 Sb 0.44444444444444 0.55555555555556 0.38109925297129 121.760 > 37 42 Sb 0.77777777777778 0.55555555555556 0.38109925297129 121.760 > 37 43 Sb 0.11111111111111 0.88888888888889 0.38109925297129 121.760 > 37 44 Sb 0.44444444444444 0.88888888888889 0.38109925297129 121.760 > 37 45 Sb 0.77777777777778 0.88888888888889 0.38109925297129 121.760 > 37 46 Sb 0.11111111111111 0.22222222222222 0.88109925297129 121.760 > 37 47 Sb 0.44444444444444 0.22222222222222 0.88109925297129 121.760 > 37 48 Sb 0.77777777777778 0.22222222222222 0.88109925297129 121.760 > 37 49 Sb 0.11111111111111 0.55555555555556 0.88109925297129 121.760 > 37 50 Sb 0.44444444444444 0.55555555555556 0.88109925297129 121.760 > 37 51 Sb 0.77777777777778 0.55555555555556 0.88109925297129 121.760 > 37 52 Sb 0.11111111111111 0.88888888888889 0.88109925297129 121.760 > 37 53 Sb 0.44444444444444 0.88888888888889 0.88109925297129 121.760 > 37 54 Sb 0.77777777777778 0.88888888888889 0.88109925297129 121.760 > 37 55 Sb 0.22222222222222 0.11111111111111 0.11890074702871 121.760 > 55 56 Sb 0.55555555555556 0.11111111111111 0.11890074702871 121.760 > 55 57 Sb 0.88888888888889 0.11111111111111 0.11890074702871 121.760 > 55 58 Sb 0.22222222222222 0.44444444444444 0.11890074702871 121.760 > 55 59 Sb 0.55555555555556 0.44444444444444 0.11890074702871 121.760 > 55 60 Sb 0.88888888888889 0.44444444444444 0.11890074702871 121.760 > 55 61 Sb 0.22222222222222 0.77777777777778 0.11890074702871 121.760 > 55 62 Sb 0.55555555555556 0.77777777777778 0.11890074702871 121.760 > 55 63 Sb 0.88888888888889 0.77777777777778 0.11890074702871 121.760 > 55 64 Sb 0.22222222222222 0.11111111111111 0.61890074702871 121.760 > 55 65 Sb 0.55555555555556 0.11111111111111 0.61890074702871 121.760 > 55 66 Sb 0.88888888888889 0.11111111111111 0.61890074702871 121.760 > 55 67 Sb 0.22222222222222 0.44444444444444 0.61890074702871 121.760 > 55 68 Sb 0.55555555555556 0.44444444444444 0.61890074702871 121.760 > 55 69 Sb 0.88888888888889 0.44444444444444 0.61890074702871 121.760 > 55 70 Sb 0.22222222222222 0.77777777777778 0.61890074702871 121.760 > 55 71 Sb 0.55555555555556 0.77777777777778 0.61890074702871 121.760 > 55 72 Sb 0.88888888888889 0.77777777777778 0.61890074702871 121.760 > 55 73 Yb 0.00000000000000 0.00000000000000 0.00000000000000 173.054 > 73 74 Yb 0.33333333333333 0.00000000000000 0.00000000000000 173.054 > 73 75 Yb 0.66666666666667 0.00000000000000 0.00000000000000 173.054 > 73 76 Yb 0.00000000000000 0.33333333333333 0.00000000000000 173.054 > 73 77 Yb 0.33333333333333 0.33333333333333 0.00000000000000 173.054 > 73 78 Yb 0.66666666666667 0.33333333333333 0.00000000000000 173.054 > 73 79 Yb 0.00000000000000 0.66666666666667 0.00000000000000 173.054 > 73 80 Yb 0.33333333333333 0.66666666666667 0.00000000000000 173.054 > 73 81 Yb 0.66666666666667 0.66666666666667 0.00000000000000 173.054 > 73 82 Yb 0.00000000000000 0.00000000000000 0.50000000000000 173.054 > 73 83 Yb 0.33333333333333 0.00000000000000 0.50000000000000 173.054 > 73 84 Yb 0.66666666666667 0.00000000000000 0.50000000000000 173.054 > 73 85 Yb 0.00000000000000 0.33333333333333 0.50000000000000 173.054 > 73 86 Yb 0.33333333333333 0.33333333333333 0.50000000000000 173.054 > 73 87 Yb 0.66666666666667 0.33333333333333 0.50000000000000 173.054 > 73 88 Yb 0.00000000000000 0.66666666666667 0.50000000000000 173.054 > 73 89 Yb 0.33333333333333 0.66666666666667 0.50000000000000 173.054 > 73 90 Yb 0.66666666666667 0.66666666666667 0.50000000000000 173.054 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.5172484 0.0000000 0.0000000 -0.0000000 13.5172484 0.0000000 0.0000000 0.0000000 12.5907189 -------------------------- Born effective charges -------------------------- 1 Mg 1.9345278 -0.0000000 0.0000000 -0.0000000 1.9345278 0.0000000 0.0000000 0.0000000 1.8821775 2 Mg 1.9345278 -0.0000000 0.0000000 -0.0000000 1.9345278 0.0000000 0.0000000 0.0000000 1.8821775 3 Sb -3.3835048 0.0000000 0.0000000 0.0000000 -3.3835048 0.0000000 0.0000000 0.0000000 -3.1617511 4 Sb -3.3835048 0.0000000 0.0000000 0.0000000 -3.3835048 0.0000000 0.0000000 0.0000000 -3.1617511 5 Yb 2.8979539 -0.0000000 0.0000000 -0.0000000 2.8979539 0.0000000 0.0000000 0.0000000 2.5591472 ---------------------------------------------------------------------------- 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 ... [ 12 12 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.81, Number of G-points: 311, Lambda: 0.31 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 3.556 ( 0.000 0.000 0.000) 0.000 6.449 ( 0.000 0.000 0.000) 0.000 6.761 ( 0.000 0.000 0.000) 0.000 6.761 ( 0.000 0.000 0.000) 0.000 6.902 ( 0.000 0.000 0.000) 0.000 7.277 ( 0.000 0.000 0.000) 0.000 7.277 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( 15.428 8.907 -5.027) 18.510 0.490 ( 20.032 11.566 -4.919) 23.649 0.763 ( 30.922 17.853 5.254) 36.090 2.381 ( -0.870 -0.502 7.013) 7.084 2.428 ( 2.467 1.425 -5.736) 6.405 2.569 ( 0.520 0.300 -4.724) 4.762 2.793 ( -1.018 -0.587 2.856) 3.088 2.959 ( -0.035 -0.020 2.269) 2.270 3.580 ( 1.839 1.062 -0.119) 2.127 6.379 ( -5.428 -3.134 0.146) 6.269 6.747 ( -10.411 -6.011 1.331) 12.095 6.757 ( -0.491 -0.284 0.677) 0.883 7.270 ( -0.632 -0.365 -0.998) 1.236 7.388 ( 6.783 3.916 3.104) 8.425 7.624 ( 3.612 2.086 -4.562) 6.182 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 14.663 8.465 -6.103) 17.997 0.953 ( 18.327 10.581 -5.835) 21.952 1.458 ( 26.050 15.040 5.121) 30.513 2.343 ( -2.352 -1.358 10.699) 11.038 2.464 ( 0.101 0.058 -8.857) 8.858 2.602 ( 2.394 1.382 -6.711) 7.258 2.760 ( -2.007 -1.159 5.693) 6.147 3.000 ( 4.404 2.543 3.367) 6.099 3.636 ( 2.675 1.544 -0.817) 3.195 6.212 ( -8.013 -4.626 0.760) 9.284 6.472 ( -11.753 -6.786 0.478) 13.580 6.728 ( -2.090 -1.207 0.812) 2.547 7.249 ( -0.990 -0.572 -1.183) 1.645 7.540 ( 5.385 3.109 5.888) 8.563 7.731 ( 4.880 2.817 -7.131) 9.089 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 13.179 7.609 -7.514) 16.972 1.358 ( 15.205 8.778 -7.080) 18.931 1.923 ( 9.744 5.625 1.154) 11.310 2.270 ( -3.657 -2.111 10.892) 11.681 2.500 ( 5.387 3.110 -1.903) 6.505 2.685 ( 4.364 2.520 -5.777) 7.666 2.700 ( -1.922 -1.110 6.066) 6.459 3.164 ( 8.312 4.799 2.047) 9.814 3.698 ( 2.246 1.297 -2.179) 3.388 6.009 ( -8.576 -4.951 1.098) 9.963 6.214 ( -9.258 -5.345 -0.616) 10.708 6.649 ( -4.544 -2.624 0.323) 5.257 7.226 ( -0.835 -0.482 -0.457) 1.067 7.640 ( 2.925 1.689 5.943) 6.836 7.841 ( 3.964 2.288 -6.480) 7.934 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 10.896 6.291 -8.655) 15.271 1.669 ( 10.374 5.989 -7.816) 14.303 1.943 ( -4.282 -2.472 -3.734) 6.196 2.172 ( -4.437 -2.562 10.196) 11.410 2.565 ( -1.570 -0.906 11.411) 11.554 2.799 ( 4.818 2.782 -4.118) 6.922 2.838 ( 11.937 6.892 0.668) 13.799 3.361 ( 7.511 4.336 0.948) 8.724 3.740 ( 1.302 0.752 -3.401) 3.719 5.825 ( -6.210 -3.585 0.404) 7.182 6.033 ( -6.008 -3.469 -0.422) 6.951 6.521 ( -5.642 -3.257 -0.142) 6.517 7.209 ( -0.635 -0.366 0.292) 0.789 7.683 ( 0.810 0.468 4.405) 4.503 7.916 ( 2.251 1.300 -4.420) 5.128 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 7.589 4.381 -8.054) 11.902 1.827 ( -2.891 -1.669 -4.554) 5.646 1.852 ( 3.463 1.999 -3.543) 5.343 2.063 ( -4.381 -2.529 8.460) 9.857 2.537 ( -0.406 -0.234 7.813) 7.827 2.899 ( 3.166 1.828 -2.176) 4.255 3.074 ( 6.650 3.839 1.704) 7.865 3.506 ( 4.309 2.488 -0.056) 4.976 3.762 ( 0.599 0.346 -2.606) 2.696 5.728 ( -1.900 -1.097 -0.193) 2.203 5.917 ( -3.641 -2.102 0.100) 4.206 6.401 ( -3.885 -2.243 -0.196) 4.490 7.196 ( -0.438 -0.253 0.404) 0.647 7.688 ( -0.198 -0.115 2.280) 2.291 7.952 ( 0.866 0.500 -2.162) 2.382 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 0.000 0.000 -0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 1.901 ( 0.000 0.000 -0.000) 0.000 1.996 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 -0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 3.152 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 -0.000) 0.000 5.712 ( 0.000 0.000 0.000) 0.000 5.869 ( 0.000 0.000 -0.000) 0.000 6.352 ( 0.000 0.000 -0.000) 0.000 7.190 ( 0.000 0.000 0.000) 0.000 7.684 ( 0.000 0.000 0.000) 0.000 7.962 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 8.541 14.794 0.000) 17.082 0.864 ( 11.569 20.038 0.000) 23.138 1.271 ( 15.691 27.178 0.000) 31.382 2.386 ( 0.206 0.356 0.000) 0.411 2.417 ( -1.094 -1.894 0.000) 2.187 2.615 ( 1.675 2.902 0.000) 3.350 2.770 ( -0.668 -1.157 0.000) 1.336 2.968 ( 1.029 1.782 0.000) 2.058 3.619 ( 1.487 2.576 0.000) 2.975 6.263 ( -4.295 -7.439 0.000) 8.590 6.534 ( -7.062 -12.231 0.000) 14.123 6.758 ( -0.460 -0.797 0.000) 0.920 7.257 ( -0.469 -0.813 0.000) 0.939 7.510 ( 3.747 6.489 0.000) 7.493 7.687 ( 2.158 3.737 0.000) 4.315 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 11.127 11.705 -3.521) 16.529 1.268 ( 10.997 17.447 -4.165) 21.040 1.781 ( 14.205 13.667 2.356) 19.852 2.327 ( -4.463 -1.876 7.665) 9.066 2.443 ( 4.273 1.830 -5.240) 7.005 2.653 ( 0.688 1.023 -2.102) 2.437 2.749 ( -1.634 1.290 2.300) 3.102 3.070 ( 6.499 4.477 1.478) 8.029 3.677 ( 1.888 2.130 -0.889) 2.982 6.089 ( -6.497 -6.760 0.651) 9.399 6.276 ( -7.393 -10.820 -0.261) 13.107 6.715 ( -3.570 -0.837 0.332) 3.682 7.238 ( -0.734 -0.442 -0.427) 0.957 7.624 ( 2.146 4.353 4.429) 6.570 7.772 ( 4.296 0.964 -4.871) 6.566 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 10.283 9.449 -5.775) 15.112 1.604 ( 8.019 13.250 -6.330) 16.731 1.967 ( 0.007 -0.879 -1.970) 2.157 2.222 ( -3.840 -2.634 7.760) 9.049 2.596 ( 0.632 3.977 8.367) 9.285 2.701 ( 8.532 4.863 -0.686) 9.844 2.784 ( 2.171 5.182 -3.429) 6.582 3.257 ( 8.325 4.211 1.012) 9.384 3.724 ( 1.370 1.021 -2.294) 2.861 5.901 ( -6.926 -5.045 0.703) 8.597 6.067 ( -4.704 -8.146 -0.614) 9.427 6.613 ( -6.261 -1.285 0.058) 6.392 7.224 ( -0.740 0.267 0.019) 0.787 7.675 ( 0.417 1.413 4.740) 4.964 7.851 ( 4.418 -1.279 -4.889) 6.712 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 8.128 6.997 -7.087) 12.855 1.808 ( 3.272 5.263 -4.200) 7.486 1.884 ( -4.483 -2.814 -3.392) 6.287 2.149 ( -3.654 1.929 6.090) 7.359 2.577 ( -2.553 2.186 9.541) 10.116 2.882 ( 2.847 5.179 -3.158) 6.701 2.971 ( 9.443 5.243 1.588) 10.917 3.433 ( 6.723 2.722 0.297) 7.260 3.746 ( 0.833 -0.385 -2.903) 3.045 5.760 ( -3.887 -2.574 0.090) 4.663 5.931 ( -2.537 -5.794 -0.158) 6.327 6.483 ( -6.318 -0.819 -0.123) 6.372 7.216 ( -0.982 1.053 0.340) 1.479 7.677 ( -0.024 -1.128 3.019) 3.223 7.901 ( 3.359 -2.613 -2.937) 5.171 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 4.356 4.357 -5.698) 8.392 1.797 ( -2.354 -0.794 -1.359) 2.832 1.836 ( 0.127 -3.334 2.275) 4.038 2.130 ( -4.823 8.151 0.911) 9.515 2.570 ( -1.767 3.347 4.096) 5.577 2.959 ( 0.095 3.945 -1.215) 4.129 3.119 ( 3.700 0.446 1.101) 3.886 3.542 ( 2.752 1.106 -0.165) 2.970 3.749 ( 0.898 -1.844 -1.299) 2.428 5.709 ( -0.340 -0.846 -0.140) 0.923 5.853 ( -0.442 -3.690 0.110) 3.718 6.392 ( -3.375 0.999 -0.067) 3.521 7.211 ( -1.134 1.676 0.186) 2.032 7.663 ( 0.652 -2.124 1.003) 2.438 7.921 ( 2.423 -3.325 -0.941) 4.220 ======================= Grid point 27 (13/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 7.293 12.632 0.000) 14.586 1.614 ( 8.477 14.683 0.000) 16.954 1.950 ( 1.392 2.412 0.000) 2.785 2.245 ( -2.532 -4.386 0.000) 5.064 2.609 ( 7.097 12.292 0.000) 14.194 2.650 ( -0.158 -0.273 0.000) 0.316 2.804 ( 2.054 3.558 0.000) 4.108 3.191 ( 4.011 6.946 0.000) 8.021 3.716 ( 0.845 1.463 0.000) 1.689 5.945 ( -3.958 -6.856 0.000) 7.917 6.058 ( -5.485 -9.500 0.000) 10.970 6.673 ( -1.991 -3.448 0.000) 3.981 7.232 ( -0.040 -0.070 0.000) 0.081 7.699 ( 1.292 2.238 0.000) 2.584 7.777 ( -0.035 -0.061 0.000) 0.071 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 6.958 9.293 -2.601) 11.897 1.826 ( 2.076 5.738 -1.251) 6.229 1.924 ( -2.826 -2.691 -2.247) 4.504 2.208 ( 0.234 3.221 2.224) 3.921 2.646 ( -1.299 2.420 5.027) 5.729 2.871 ( 8.136 8.323 1.028) 11.685 2.899 ( 2.667 6.300 -2.468) 7.272 3.342 ( 6.011 3.984 0.198) 7.214 3.732 ( 0.217 -0.386 -1.274) 1.349 5.809 ( -4.689 -3.757 0.287) 6.015 5.900 ( -2.245 -7.434 -0.296) 7.771 6.576 ( -4.834 -2.506 0.002) 5.445 7.238 ( 0.047 1.101 0.108) 1.107 7.694 ( -2.747 0.451 2.949) 4.056 7.793 ( 3.909 -4.052 -2.943) 6.353 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 5.283 5.740 -4.268) 8.893 1.833 ( -2.074 -1.568 -0.635) 2.676 1.841 ( -2.838 -1.472 1.453) 3.512 2.282 ( -1.305 9.279 -1.147) 9.440 2.657 ( -2.063 5.465 5.471) 8.004 3.007 ( 1.605 6.078 -3.182) 7.046 3.045 ( 4.619 2.252 2.580) 5.750 3.478 ( 5.494 1.729 -0.033) 5.759 3.715 ( -0.171 -2.709 -1.552) 3.127 5.717 ( -2.176 -1.571 0.052) 2.684 5.812 ( -0.377 -5.254 -0.045) 5.267 6.470 ( -4.388 -0.628 -0.005) 4.432 7.253 ( -0.618 2.449 0.141) 2.530 7.642 ( -1.542 -2.019 1.406) 2.903 7.816 ( 3.842 -5.267 -1.357) 6.659 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( -1.018 1.764 -0.000) 2.037 1.770 ( 0.642 -1.111 0.000) 1.283 1.797 ( -0.252 0.436 -0.000) 0.503 2.320 ( -5.098 8.830 0.000) 10.196 2.671 ( -3.510 6.079 0.000) 7.020 3.058 ( -3.045 5.274 0.000) 6.090 3.094 ( 1.552 -2.688 -0.000) 3.104 3.549 ( 0.411 -0.711 -0.000) 0.822 3.689 ( 1.991 -3.448 0.000) 3.981 5.692 ( 0.328 -0.568 -0.000) 0.656 5.780 ( 1.812 -3.138 0.000) 3.623 6.425 ( -1.038 1.797 -0.000) 2.075 7.261 ( -1.669 2.891 0.000) 3.339 7.615 ( 1.154 -1.998 0.000) 2.307 7.823 ( 3.358 -5.817 -0.000) 6.717 ======================= Grid point 41 (17/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 3.982 6.897 0.000) 7.963 1.844 ( -1.003 -1.737 0.000) 2.006 1.863 ( -1.721 -2.982 0.000) 3.443 2.347 ( 4.386 7.596 0.000) 8.772 2.714 ( 2.350 4.070 0.000) 4.699 2.984 ( 2.018 3.496 0.000) 4.036 3.055 ( 4.000 6.929 0.000) 8.000 3.424 ( 2.302 3.986 0.000) 4.603 3.703 ( -1.419 -2.459 0.000) 2.839 5.744 ( -1.557 -2.697 0.000) 3.114 5.773 ( -2.543 -4.405 0.000) 5.086 6.511 ( -1.973 -3.417 0.000) 3.945 7.271 ( 1.185 2.052 0.000) 2.370 7.691 ( -1.932 -3.346 0.000) 3.864 7.702 ( -0.952 -1.649 0.000) 1.904 ======================= Grid point 42 (18/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 2.717 3.284 -1.751) 4.608 1.803 ( -1.720 -1.279 2.020) 2.945 1.811 ( -1.277 -0.949 -0.590) 1.697 2.459 ( -0.623 6.590 -0.542) 6.642 2.794 ( -1.076 7.268 1.184) 7.442 3.024 ( 2.146 -2.501 -0.183) 3.301 3.160 ( -0.447 6.353 -0.014) 6.369 3.507 ( 3.529 1.203 0.067) 3.729 3.636 ( -1.266 -4.657 -0.390) 4.842 5.693 ( -1.328 -0.740 0.068) 1.522 5.725 ( 0.741 -3.009 -0.056) 3.099 6.454 ( -1.396 -0.848 0.009) 1.633 7.313 ( -0.058 3.081 0.014) 3.081 7.607 ( -2.527 -1.056 0.353) 2.762 7.698 ( 3.140 -5.522 -0.344) 6.362 ======================= Grid point 54 (19/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( -0.000 -0.000 0.000) 0.000 1.794 ( -0.320 -0.554 0.000) 0.640 1.794 ( 0.320 0.554 0.000) 0.640 2.530 ( -0.000 -0.000 0.000) 0.000 2.936 ( -2.907 -5.035 0.000) 5.814 2.936 ( 2.907 5.035 0.000) 5.814 3.239 ( -0.000 -0.000 0.000) 0.000 3.547 ( -1.585 -2.745 0.000) 3.169 3.547 ( 1.585 2.745 0.000) 3.169 5.689 ( -0.262 -0.453 0.000) 0.523 5.689 ( 0.262 0.453 0.000) 0.523 6.443 ( -0.000 -0.000 0.000) 0.000 7.354 ( -0.000 -0.000 0.000) 0.000 7.613 ( -1.063 -1.841 0.000) 2.125 7.613 ( 1.063 1.841 0.000) 2.125 ======================= Grid point 157 (20/112) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 0.000 0.000 22.739) 22.739 0.452 ( 0.000 0.000 22.739) 22.739 0.688 ( 0.000 0.000 35.063) 35.063 2.258 ( 0.000 0.000 -10.182) 10.182 2.258 ( -0.000 0.000 -10.182) 10.182 2.664 ( -0.000 0.000 6.672) 6.672 2.664 ( 0.000 0.000 6.672) 6.672 3.230 ( 0.000 0.000 -13.883) 13.883 3.649 ( 0.000 0.000 5.474) 5.474 6.461 ( -0.000 0.000 1.186) 1.186 6.765 ( 0.000 0.000 0.352) 0.352 6.765 ( 0.000 0.000 0.352) 0.352 7.277 ( 0.000 -0.000 -0.000) 0.000 7.277 ( 0.000 0.000 -0.000) 0.000 7.583 ( 0.000 0.000 0.058) 0.058 ======================= Grid point 158 (21/112) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 7.581 4.377 15.828) 18.088 0.541 ( 9.899 5.715 14.096) 18.148 1.100 ( 24.092 13.910 22.936) 36.056 2.239 ( 0.564 0.326 -12.074) 12.091 2.337 ( 3.659 2.112 -8.606) 9.587 2.624 ( -2.238 -1.292 7.268) 7.713 2.761 ( 4.605 2.659 2.351) 5.814 3.102 ( -5.200 -3.002 -1.775) 6.262 3.598 ( -0.731 -0.422 3.023) 3.139 6.334 ( -5.781 -3.337 -1.854) 6.927 6.769 ( -0.345 -0.199 0.541) 0.672 6.850 ( -8.374 -4.835 5.568) 11.158 7.254 ( -1.035 -0.598 -0.525) 1.306 7.272 ( 9.511 5.491 -8.351) 13.797 7.654 ( 2.498 1.442 3.826) 4.792 ======================= Grid point 159 (22/112) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 10.790 6.230 7.026) 14.304 0.862 ( 14.865 8.582 -0.134) 17.165 1.657 ( 19.826 11.446 11.709) 25.713 2.277 ( 3.569 2.061 -8.685) 9.613 2.437 ( 4.678 2.701 -7.138) 8.951 2.557 ( -3.298 -1.904 7.911) 8.780 2.826 ( 0.683 0.394 2.681) 2.794 3.076 ( 2.923 1.687 1.583) 3.727 3.608 ( 1.007 0.582 -1.661) 2.028 6.186 ( -6.692 -3.864 -2.133) 8.016 6.539 ( -14.175 -8.184 4.692) 17.027 6.738 ( -2.448 -1.414 0.100) 2.829 7.232 ( -0.661 -0.381 -0.391) 0.857 7.542 ( 10.243 5.914 -6.905) 13.695 7.709 ( 2.394 1.382 6.430) 6.999 ======================= Grid point 160 (23/112) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 10.476 6.048 1.129) 12.149 1.206 ( 13.234 7.641 -6.839) 16.742 1.907 ( 1.103 0.637 -4.291) 4.476 2.468 ( -4.053 -2.340 8.280) 9.511 2.514 ( 15.770 9.105 4.496) 18.756 2.563 ( 5.825 3.363 -5.730) 8.836 2.809 ( -1.728 -0.998 4.770) 5.171 3.206 ( 6.984 4.032 1.632) 8.228 3.634 ( 1.038 0.600 -4.129) 4.300 6.013 ( -7.672 -4.429 -0.503) 8.873 6.231 ( -10.707 -6.182 2.065) 12.535 6.649 ( -4.820 -2.783 -0.269) 5.572 7.221 ( -0.348 -0.201 -0.025) 0.403 7.702 ( 2.412 1.393 -4.992) 5.716 7.803 ( 5.922 3.419 7.808) 10.379 ======================= Grid point 161 (24/112) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 9.078 5.241 -3.189) 10.957 1.481 ( 9.488 5.478 -10.471) 15.155 1.857 ( -3.205 -1.850 -5.034) 6.248 2.363 ( -4.640 -2.679 9.001) 10.475 2.710 ( 6.118 3.532 -4.775) 8.527 2.750 ( -2.638 -1.523 7.185) 7.804 2.889 ( 12.932 7.466 4.176) 15.506 3.371 ( 6.126 3.537 -0.198) 7.077 3.667 ( 2.069 1.194 -3.610) 4.328 5.835 ( -6.452 -3.725 0.564) 7.471 6.036 ( -5.933 -3.425 0.781) 6.895 6.521 ( -5.454 -3.149 0.105) 6.298 7.211 ( -0.575 -0.332 -0.097) 0.671 7.715 ( -0.587 -0.339 -2.145) 2.250 7.934 ( 4.504 2.600 7.012) 8.730 ======================= Grid point 162 (25/112) ======================= q-point: ( 0.42 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 7.542 4.355 -6.077) 10.620 1.653 ( 4.704 2.716 -11.381) 12.611 1.808 ( -0.130 -0.075 -1.892) 1.898 2.244 ( -5.335 -3.080 9.486) 11.311 2.675 ( -3.685 -2.127 6.282) 7.587 2.843 ( 4.674 2.699 -3.479) 6.421 3.097 ( 4.212 2.432 -0.381) 4.879 3.497 ( 4.490 2.593 -0.497) 5.209 3.732 ( 2.861 1.652 -0.358) 3.323 5.730 ( -2.147 -1.239 0.453) 2.520 5.926 ( -3.453 -1.994 0.759) 4.059 6.408 ( -3.515 -2.030 0.891) 4.156 7.194 ( -0.764 -0.441 -0.570) 1.051 7.688 ( -1.443 -0.833 -1.877) 2.510 8.017 ( 2.454 1.417 7.974) 8.462 ======================= Grid point 163 (26/112) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 5.630 3.250 -6.754) 9.375 1.734 ( 3.297 1.904 -6.498) 7.531 1.847 ( 2.396 1.383 -2.906) 4.012 2.107 ( -5.944 -3.432 9.009) 11.326 2.564 ( -5.666 -3.271 2.791) 7.113 2.922 ( 1.702 0.983 -1.772) 2.647 3.124 ( -1.259 -0.727 -3.162) 3.480 3.565 ( 0.419 0.242 1.036) 1.144 3.788 ( 1.841 1.063 1.513) 2.609 5.716 ( 0.374 0.216 0.411) 0.596 5.875 ( -0.330 -0.191 0.660) 0.763 6.366 ( 0.174 0.101 1.391) 1.406 7.179 ( -0.361 -0.208 -1.056) 1.135 7.656 ( -1.094 -0.631 -2.028) 2.389 8.057 ( 0.996 0.575 8.513) 8.590 ======================= Grid point 165 (27/112) ======================= q-point: (-0.42 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( -0.401 -0.231 -0.850) 0.968 1.840 ( 5.097 2.943 -3.418) 6.806 1.881 ( -0.299 -0.173 -1.672) 1.707 1.984 ( -3.092 -1.785 2.752) 4.508 2.421 ( -5.159 -2.979 -2.154) 6.335 2.923 ( -1.469 -0.848 0.223) 1.711 3.044 ( -5.604 -3.236 -1.606) 6.667 3.506 ( -4.987 -2.879 0.309) 5.767 3.815 ( 0.093 0.054 2.379) 2.382 5.737 ( 1.838 1.061 0.798) 2.267 5.920 ( 3.794 2.190 0.348) 4.395 6.415 ( 3.677 2.123 1.172) 4.405 7.180 ( 0.464 0.268 -1.110) 1.233 7.636 ( -0.732 -0.423 -2.301) 2.451 8.066 ( -0.306 -0.177 8.331) 8.339 ======================= Grid point 166 (28/112) ======================= q-point: (-0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( -9.623 -5.556 9.320) 14.503 1.750 ( -10.300 -5.947 0.165) 11.895 1.971 ( 3.904 2.254 -3.064) 5.451 1.991 ( 2.584 1.492 -7.539) 8.108 2.379 ( 1.963 1.133 -4.629) 5.155 2.853 ( -9.711 -5.607 1.753) 11.349 2.862 ( -3.315 -1.914 2.241) 4.435 3.348 ( -7.779 -4.491 -0.166) 8.984 3.786 ( -2.364 -1.365 1.251) 3.002 5.824 ( 5.461 3.153 0.471) 6.324 6.045 ( 6.567 3.791 0.654) 7.611 6.526 ( 5.077 2.931 0.290) 5.870 7.201 ( 1.238 0.715 -0.471) 1.505 7.612 ( -1.512 -0.873 -2.620) 3.148 8.039 ( -1.972 -1.138 7.586) 7.920 ======================= Grid point 167 (29/112) ======================= q-point: (-0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( -12.844 -7.416 12.225) 19.220 1.417 ( -16.540 -9.549 -1.229) 19.138 1.937 ( -8.920 -5.150 2.678) 10.642 2.062 ( 2.931 1.692 -10.300) 10.842 2.464 ( 3.736 2.157 -6.838) 8.085 2.666 ( -3.517 -2.031 4.218) 5.856 2.780 ( -3.172 -1.832 3.995) 5.421 3.148 ( -8.354 -4.823 0.318) 9.651 3.714 ( -3.397 -1.961 -0.445) 3.947 5.987 ( 7.622 4.401 -0.700) 8.829 6.240 ( 9.848 5.686 1.562) 11.478 6.639 ( 3.993 2.306 -0.649) 4.657 7.237 ( 1.614 0.932 0.524) 1.936 7.553 ( -3.582 -2.068 -3.203) 5.231 7.969 ( -3.915 -2.260 6.559) 7.966 ======================= Grid point 168 (30/112) ======================= q-point: (-0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -13.541 -7.818 14.607) 21.397 0.984 ( -18.984 -10.960 -0.709) 21.932 1.556 ( -20.634 -11.913 13.180) 27.229 2.127 ( 2.583 1.491 -11.290) 11.677 2.505 ( -1.454 -0.839 -10.385) 10.520 2.671 ( 1.766 1.019 4.336) 4.791 2.719 ( -1.841 -1.063 5.266) 5.679 3.000 ( -2.344 -1.353 1.034) 2.897 3.637 ( -2.734 -1.578 -0.533) 3.201 6.171 ( 7.406 4.276 -1.997) 8.782 6.516 ( 12.836 7.411 3.451) 15.219 6.711 ( 2.104 1.215 -0.855) 2.575 7.272 ( 1.169 0.675 1.029) 1.697 7.432 ( -6.648 -3.839 -4.925) 9.121 7.854 ( -5.502 -3.177 5.200) 8.210 ======================= Grid point 169 (31/112) ======================= q-point: (-0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( -14.900 -8.603 8.671) 19.267 0.644 ( -11.443 -6.607 18.718) 22.911 1.037 ( -20.960 -12.101 24.091) 34.149 2.189 ( 2.657 1.534 -11.222) 11.634 2.390 ( -6.660 -3.845 -10.269) 12.829 2.686 ( -0.870 -0.503 3.381) 3.527 2.688 ( -0.937 -0.541 6.066) 6.161 3.073 ( 7.663 4.424 -1.032) 8.909 3.600 ( 0.250 0.144 2.938) 2.953 6.333 ( 6.121 3.534 -1.614) 7.250 6.746 ( 1.006 0.581 -0.308) 1.202 6.822 ( 10.069 5.813 5.650) 12.926 7.240 ( -7.627 -4.403 -7.833) 11.786 7.287 ( 0.072 0.042 0.725) 0.730 7.710 ( -6.465 -3.733 2.506) 7.875 ======================= Grid point 171 (32/112) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 0.728 14.929 13.595) 20.205 0.820 ( 6.193 20.127 -0.021) 21.058 1.471 ( 16.185 19.638 15.846) 29.978 2.198 ( 4.040 -2.252 -10.527) 11.498 2.455 ( -0.386 5.686 -9.498) 11.077 2.608 ( -4.014 -0.643 6.911) 8.018 2.790 ( 4.134 0.459 2.844) 5.039 3.023 ( 2.204 -2.103 1.183) 3.267 3.611 ( 0.223 1.914 -0.378) 1.963 6.223 ( -3.466 -6.889 -2.303) 8.048 6.598 ( -6.990 -14.477 4.627) 16.729 6.756 ( 0.353 -1.929 -0.260) 1.978 7.251 ( -1.679 0.127 -0.714) 1.829 7.439 ( 8.408 7.555 -4.956) 12.343 7.752 ( -2.505 6.226 4.745) 8.219 ======================= Grid point 172 (33/112) ======================= q-point: ( 0.17 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 4.758 13.535 6.500) 15.751 1.148 ( 7.565 17.723 -5.715) 20.099 1.853 ( 7.390 5.424 1.175) 9.241 2.329 ( 11.101 3.586 -0.142) 11.666 2.515 ( 2.826 2.931 -7.655) 8.671 2.534 ( -3.015 0.763 7.440) 8.064 2.829 ( -0.110 0.612 3.843) 3.893 3.113 ( 6.612 2.634 1.875) 7.360 3.638 ( 0.145 2.270 -2.820) 3.623 6.076 ( -5.121 -6.311 -1.277) 8.227 6.307 ( -8.659 -12.175 2.708) 15.183 6.713 ( -3.342 -1.451 -0.548) 3.685 7.229 ( -0.646 -0.126 -0.429) 0.785 7.652 ( 7.513 4.007 -3.729) 9.296 7.769 ( -0.805 3.535 6.554) 7.490 ======================= Grid point 173 (34/112) ======================= q-point: ( 0.25 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 5.482 11.340 0.932) 12.630 1.439 ( 6.042 13.976 -9.317) 17.851 1.882 ( -1.879 -2.431 -5.970) 6.715 2.396 ( -2.261 -3.962 8.394) 9.554 2.621 ( 5.832 1.414 -5.530) 8.160 2.732 ( 13.420 10.472 5.320) 17.835 2.816 ( -2.559 2.544 5.176) 6.309 3.278 ( 7.585 3.080 0.750) 8.221 3.662 ( 0.226 1.997 -3.710) 4.220 5.910 ( -6.471 -5.063 0.181) 8.218 6.071 ( -5.184 -8.414 1.033) 9.937 6.610 ( -6.080 -1.385 -0.346) 6.245 7.222 ( -0.390 0.175 -0.246) 0.493 7.729 ( -1.065 1.001 -2.287) 2.714 7.847 ( 6.269 0.485 7.099) 9.483 ======================= Grid point 174 (35/112) ======================= q-point: ( 0.33 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 4.858 8.847 -3.151) 10.573 1.643 ( 2.845 9.098 -11.038) 14.584 1.821 ( -1.525 -1.110 -3.054) 3.590 2.301 ( -4.036 -2.830 8.237) 9.599 2.703 ( 0.923 -0.720 2.015) 2.330 2.829 ( 0.512 5.839 -0.429) 5.877 3.018 ( 8.165 4.522 2.227) 9.596 3.430 ( 6.015 2.479 -0.645) 6.537 3.699 ( 1.917 1.380 -1.582) 2.843 5.767 ( -4.181 -2.692 0.579) 5.006 5.936 ( -2.266 -5.719 0.644) 6.185 6.486 ( -5.964 -0.642 0.394) 6.011 7.214 ( -0.964 0.739 -0.455) 1.297 7.698 ( -1.576 -1.396 -1.125) 2.387 7.945 ( 5.098 -1.544 7.263) 9.007 ======================= Grid point 175 (36/112) ======================= q-point: ( 0.42 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( 4.235 5.980 -5.766) 9.324 1.727 ( 0.606 3.458 -6.754) 7.612 1.832 ( 1.066 2.231 -1.775) 3.044 2.199 ( -5.390 -0.081 6.241) 8.247 2.653 ( -5.316 0.203 4.197) 6.776 2.916 ( 1.826 4.085 -3.111) 5.450 3.116 ( 1.316 -0.353 -1.997) 2.417 3.544 ( 3.283 1.888 0.765) 3.864 3.747 ( 2.653 -0.474 0.883) 2.836 5.711 ( -0.387 -0.734 0.396) 0.919 5.861 ( -0.425 -3.817 0.711) 3.906 6.402 ( -3.087 1.076 1.098) 3.449 7.203 ( -1.400 1.399 -0.887) 2.169 7.657 ( -0.777 -2.046 -1.172) 2.482 8.000 ( 3.720 -2.935 8.017) 9.313 ======================= Grid point 176 (37/112) ======================= q-point: (-0.50 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 2.989 3.437 -5.975) 7.513 1.787 ( 2.340 2.052 -2.278) 3.857 1.844 ( 0.012 -2.081 2.205) 3.032 2.123 ( -5.779 5.955 0.698) 8.327 2.527 ( -8.086 -0.240 0.518) 8.106 2.957 ( -1.170 2.215 -1.673) 3.013 3.088 ( -2.643 -2.471 -2.116) 4.191 3.550 ( -2.745 -1.843 0.981) 3.449 3.788 ( 2.456 -0.976 2.206) 3.443 5.716 ( 1.158 -0.091 0.614) 1.314 5.856 ( 3.261 -1.509 0.458) 3.622 6.405 ( 0.862 3.188 1.199) 3.514 7.197 ( -1.089 1.742 -1.188) 2.373 7.634 ( 0.076 -1.132 -1.326) 1.745 8.022 ( 2.630 -3.901 8.175) 9.432 ======================= Grid point 177 (38/112) ======================= q-point: (-0.42 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( -7.470 -4.261 6.325) 10.675 1.806 ( 2.088 -1.969 -3.452) 4.489 1.874 ( 1.065 0.152 -3.903) 4.049 2.110 ( -4.297 9.000 -0.761) 10.002 2.409 ( -3.938 1.847 -4.273) 6.097 2.916 ( -4.725 -0.831 -0.002) 4.797 2.969 ( -6.886 -2.592 1.124) 7.443 3.429 ( -6.364 -4.357 0.170) 7.714 3.795 ( -0.275 -1.832 1.827) 2.602 5.765 ( 3.859 1.743 0.686) 4.290 5.938 ( 6.636 -0.437 0.461) 6.666 6.490 ( 3.612 4.563 0.561) 5.846 7.202 ( -0.180 1.466 -1.018) 1.793 7.630 ( -0.430 0.412 -1.447) 1.565 8.013 ( 1.307 -4.744 7.667) 9.110 ======================= Grid point 178 (39/112) ======================= q-point: (-0.33 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( -11.494 -7.706 9.264) 16.653 1.647 ( -15.185 -4.198 -1.692) 15.846 1.903 ( 3.070 -2.944 -7.817) 8.899 2.167 ( -1.992 9.183 -0.145) 9.398 2.435 ( 2.005 3.858 -5.606) 7.095 2.730 ( -9.133 -5.136 2.748) 10.832 2.862 ( -5.032 1.143 3.580) 6.280 3.250 ( -8.043 -4.459 0.237) 9.200 3.745 ( -2.436 -2.391 -0.060) 3.414 5.892 ( 6.969 3.131 -0.040) 7.640 6.085 ( 10.008 0.244 1.018) 10.062 6.608 ( 3.809 4.339 -0.419) 5.789 7.220 ( 0.852 0.668 -0.425) 1.163 7.615 ( -2.772 1.877 -1.581) 3.702 7.967 ( -0.582 -5.549 6.730) 8.742 ======================= Grid point 179 (40/112) ======================= q-point: (-0.25 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -13.321 -8.193 10.730) 18.966 1.261 ( -20.161 -6.774 -2.971) 21.475 1.822 ( -11.730 -2.303 3.637) 12.495 2.175 ( -4.584 6.948 -5.444) 9.946 2.501 ( 0.943 1.085 -8.509) 8.630 2.602 ( 0.621 -3.570 5.445) 6.541 2.805 ( -3.295 2.632 4.122) 5.897 3.073 ( -6.920 -1.434 1.134) 7.157 3.671 ( -2.931 -1.978 -1.348) 3.784 6.062 ( 8.178 2.473 -1.293) 8.641 6.309 ( 13.923 1.218 2.269) 14.159 6.702 ( 2.329 2.904 -0.918) 3.834 7.242 ( 1.345 -0.516 -0.103) 1.444 7.559 ( -6.479 3.020 -2.287) 7.505 7.876 ( -2.684 -6.079 5.654) 8.726 ======================= Grid point 184 (41/112) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 2.077 13.770 5.939) 15.139 1.536 ( 3.220 18.109 -6.512) 19.512 1.878 ( -0.708 -1.768 -6.329) 6.609 2.334 ( 5.144 -3.340 6.042) 8.610 2.527 ( 4.662 -1.339 -6.978) 8.498 2.665 ( 5.529 10.508 3.822) 12.473 2.873 ( 0.842 3.679 4.499) 5.872 3.203 ( 4.496 5.896 0.883) 7.467 3.695 ( -0.841 2.943 -1.992) 3.652 5.938 ( -2.996 -6.675 -0.379) 7.326 6.075 ( -6.315 -9.742 1.342) 11.687 6.665 ( -1.786 -3.409 -0.820) 3.935 7.225 ( -0.117 -0.225 -0.677) 0.723 7.696 ( 6.187 0.324 -0.323) 6.204 7.839 ( -4.619 2.973 5.942) 8.092 ======================= Grid point 185 (42/112) ======================= q-point: ( 0.25 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 2.546 10.916 1.403) 11.297 1.732 ( 0.326 11.875 -8.820) 14.796 1.828 ( -0.976 -2.070 -4.350) 4.915 2.322 ( -0.873 -2.082 6.975) 7.331 2.625 ( 6.242 -0.297 -5.246) 8.159 2.892 ( 3.814 5.247 1.734) 6.714 2.941 ( 3.613 7.846 4.401) 9.695 3.346 ( 5.722 3.713 0.117) 6.822 3.704 ( -0.689 1.671 -1.365) 2.265 5.815 ( -4.345 -3.907 0.402) 5.857 5.904 ( -2.546 -7.296 0.685) 7.758 6.574 ( -4.479 -2.373 -0.261) 5.075 7.230 ( 0.266 0.795 -0.771) 1.139 7.737 ( -2.907 -0.409 -0.278) 2.949 7.825 ( 4.146 -2.221 7.269) 8.658 ======================= Grid point 186 (43/112) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 1.926 7.573 -2.220) 8.124 1.764 ( -1.056 1.263 -5.165) 5.421 1.853 ( 0.085 3.381 -1.245) 3.603 2.293 ( -3.033 3.678 2.644) 5.451 2.709 ( 1.400 1.263 -0.491) 1.948 2.948 ( -0.263 4.316 -2.296) 4.896 3.082 ( 3.055 2.677 0.676) 4.118 3.484 ( 5.631 2.713 0.809) 6.303 3.707 ( 0.432 -0.827 0.666) 1.146 5.723 ( -2.324 -1.600 0.500) 2.866 5.817 ( -0.245 -5.312 0.562) 5.347 6.476 ( -4.036 -0.546 0.542) 4.108 7.244 ( -0.578 2.174 -0.902) 2.423 7.663 ( -2.868 -1.692 0.780) 3.420 7.876 ( 5.007 -4.841 6.981) 9.861 ======================= Grid point 187 (44/112) ======================= q-point: ( 0.42 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 1.753 4.426 -4.858) 6.802 1.785 ( 1.240 2.328 -1.120) 2.866 1.846 ( -1.850 -1.699 2.982) 3.899 2.290 ( -4.447 8.333 -2.200) 9.698 2.678 ( -6.526 1.890 0.882) 6.851 2.984 ( 0.943 0.963 -6.089) 6.236 3.112 ( -1.691 1.424 0.412) 2.249 3.565 ( 0.135 -0.189 1.763) 1.778 3.715 ( 3.150 -2.235 2.161) 4.426 5.697 ( 0.390 -0.548 0.454) 0.811 5.784 ( 1.780 -3.280 0.482) 3.763 6.435 ( -0.943 1.645 0.928) 2.111 7.249 ( -1.818 2.754 -1.142) 3.492 7.619 ( -0.194 -1.054 0.768) 1.319 7.903 ( 4.333 -6.119 7.308) 10.471 ======================= Grid point 189 (45/112) ======================= q-point: (-0.50 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( -4.698 -2.116 2.137) 5.578 1.747 ( 1.461 -0.214 -3.460) 3.761 1.858 ( 2.386 1.898 0.159) 3.053 2.292 ( -5.436 7.909 -1.849) 9.773 2.549 ( -8.309 2.384 -3.159) 9.204 2.981 ( -2.058 -0.873 -4.061) 4.636 3.061 ( -5.107 1.144 2.020) 5.609 3.489 ( -4.962 -3.656 1.204) 6.280 3.755 ( 2.450 -1.926 2.159) 3.791 5.722 ( 2.453 0.877 0.576) 2.668 5.817 ( 4.868 -2.143 0.428) 5.336 6.476 ( 2.562 3.123 0.567) 4.079 7.238 ( -1.878 1.770 -1.286) 2.883 7.633 ( 1.096 1.689 0.805) 2.169 7.906 ( 3.469 -6.719 7.102) 10.374 ======================= Grid point 190 (46/112) ======================= q-point: (-0.42 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( -10.075 -5.557 5.443) 12.728 1.811 ( 0.153 1.052 -3.547) 3.703 1.838 ( -4.018 -3.586 -7.450) 9.193 2.270 ( -2.032 5.274 4.724) 7.366 2.495 ( -2.771 6.097 -7.169) 9.810 2.872 ( -8.776 -1.181 0.542) 8.872 2.967 ( -5.815 0.342 3.413) 6.751 3.344 ( -6.739 -2.941 0.444) 7.366 3.748 ( -0.603 -2.456 0.298) 2.546 5.808 ( 5.217 2.040 0.326) 5.611 5.911 ( 7.921 -1.685 0.723) 8.130 6.574 ( 4.271 2.636 -0.257) 5.025 7.225 ( -0.772 0.618 -1.072) 1.458 7.676 ( -0.244 4.225 0.701) 4.290 7.887 ( 2.000 -6.653 6.451) 9.480 ======================= Grid point 198 (47/112) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 0.207 8.267 1.888) 8.482 1.774 ( -0.275 -1.688 -5.246) 5.518 1.878 ( -0.094 0.342 -0.133) 0.379 2.365 ( 1.879 5.771 1.598) 6.276 2.635 ( 7.188 1.879 -6.400) 9.806 2.968 ( 1.021 1.407 -1.870) 2.554 3.084 ( 3.124 5.922 2.027) 6.996 3.437 ( 2.651 4.909 1.400) 5.752 3.717 ( -2.126 -0.712 1.272) 2.578 5.747 ( -1.264 -2.872 0.368) 3.159 5.779 ( -2.868 -4.356 0.599) 5.250 6.513 ( -1.800 -3.161 0.174) 3.642 7.259 ( 1.332 1.919 -1.156) 2.606 7.700 ( 0.882 -3.213 1.705) 3.743 7.782 ( -3.516 -1.271 6.764) 7.728 ======================= Grid point 199 (48/112) ======================= q-point: ( 0.33 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( -0.371 5.085 -1.136) 5.223 1.778 ( 1.383 0.667 -1.661) 2.262 1.854 ( -1.138 -2.528 2.271) 3.584 2.441 ( -1.787 8.052 -1.151) 8.328 2.756 ( 1.739 3.400 -4.442) 5.858 2.953 ( -0.211 -3.213 -6.110) 6.907 3.175 ( -0.135 5.336 0.966) 5.424 3.537 ( 3.497 2.274 2.716) 4.978 3.662 ( -1.063 -3.271 2.627) 4.328 5.698 ( -1.363 -0.829 0.387) 1.641 5.727 ( 0.764 -3.112 0.352) 3.224 6.461 ( -1.258 -0.805 0.655) 1.631 7.301 ( -0.033 2.913 -1.215) 3.156 7.640 ( -3.058 -0.311 2.923) 4.241 7.761 ( 3.564 -5.703 6.222) 9.162 ======================= Grid point 200 (49/112) ======================= q-point: (-0.58 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( 0.036 2.577 -3.204) 4.112 1.779 ( -3.572 -3.507 2.226) 5.478 1.832 ( 2.590 1.625 1.206) 3.287 2.456 ( -4.729 5.101 -1.166) 7.053 2.720 ( -7.362 2.131 -5.090) 9.201 2.957 ( 2.936 -1.745 -6.333) 7.196 3.176 ( -4.515 2.849 1.071) 5.445 3.536 ( -3.532 -1.817 2.720) 4.813 3.674 ( 4.317 -1.441 2.913) 5.403 5.696 ( 1.296 0.661 0.380) 1.504 5.728 ( 2.376 -2.090 0.339) 3.182 6.460 ( 1.306 0.696 0.651) 1.616 7.300 ( -2.636 1.558 -1.310) 3.330 7.633 ( 1.054 2.550 3.016) 4.087 7.768 ( 3.927 -6.005 6.190) 9.476 ======================= Grid point 211 (50/112) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( -0.690 -1.380 -0.697) 1.693 1.786 ( 0.690 1.380 -0.697) 1.693 1.797 ( -0.000 -0.000 2.394) 2.394 2.535 ( -0.000 -0.000 0.474) 0.474 2.855 ( -2.547 -5.094 -7.384) 9.325 2.855 ( 2.547 5.094 -7.384) 9.325 3.242 ( -0.000 -0.000 0.248) 0.248 3.589 ( -1.446 -2.893 3.655) 4.880 3.589 ( 1.446 2.893 3.655) 4.880 5.691 ( -0.212 -0.424 0.265) 0.543 5.691 ( 0.212 0.424 0.265) 0.543 6.451 ( -0.000 -0.000 0.734) 0.734 7.339 ( -0.000 -0.000 -1.482) 1.482 7.664 ( -1.371 -2.742 4.930) 5.805 7.664 ( 1.371 2.742 4.930) 5.805 ======================= Grid point 314 (51/112) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 0.000 0.000 19.541) 19.541 0.865 ( 0.000 0.000 19.541) 19.541 1.346 ( 0.000 0.000 32.850) 32.850 2.043 ( 0.000 0.000 -11.558) 11.558 2.043 ( 0.000 0.000 -11.558) 11.558 2.777 ( 0.000 -0.000 4.692) 4.692 2.777 ( 0.000 0.000 4.692) 4.692 2.905 ( 0.000 0.000 -19.602) 19.602 3.732 ( 0.000 0.000 3.166) 3.166 6.489 ( -0.000 0.000 1.492) 1.492 6.773 ( 0.000 -0.000 0.443) 0.443 6.773 ( 0.000 0.000 0.443) 0.443 7.277 ( 0.000 0.000 -0.005) 0.005 7.277 ( -0.000 0.000 -0.005) 0.005 7.584 ( -0.000 0.000 0.050) 0.050 ======================= Grid point 315 (52/112) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 2.314 1.336 17.599) 17.801 0.904 ( 1.466 0.847 20.098) 20.169 1.546 ( 12.720 7.344 20.828) 25.486 2.023 ( 2.842 1.641 -8.250) 8.879 2.142 ( 4.546 2.624 -11.168) 12.340 2.752 ( -1.495 -0.863 5.483) 5.748 2.813 ( 1.300 0.751 -1.373) 2.035 2.930 ( 3.295 1.902 -10.288) 10.969 3.663 ( -4.158 -2.401 2.739) 5.527 6.328 ( -7.687 -4.438 0.731) 8.906 6.774 ( -0.746 -0.430 -0.062) 0.863 6.928 ( -3.834 -2.214 2.913) 5.300 7.149 ( 3.953 2.282 -4.782) 6.610 7.252 ( -0.911 -0.526 0.403) 1.127 7.716 ( 6.088 3.515 2.523) 7.468 ======================= Grid point 316 (53/112) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 5.615 3.242 12.976) 14.506 0.989 ( 5.559 3.209 12.123) 13.718 1.755 ( 3.359 1.940 -3.935) 5.526 2.247 ( 15.371 8.874 7.482) 19.261 2.260 ( 5.259 3.036 -10.341) 11.992 2.707 ( -2.175 -1.256 6.633) 7.092 2.837 ( 1.243 0.718 -3.672) 3.942 3.058 ( 6.466 3.733 -1.259) 7.572 3.584 ( -2.227 -1.286 -0.850) 2.709 6.162 ( -6.496 -3.750 -0.300) 7.506 6.608 ( -15.522 -8.962 2.138) 18.051 6.731 ( -2.881 -1.663 -0.739) 3.407 7.236 ( -0.458 -0.264 0.745) 0.913 7.415 ( 10.823 6.249 -5.392) 13.611 7.843 ( 5.042 2.911 6.420) 8.667 ======================= Grid point 317 (54/112) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 6.186 3.571 7.892) 10.644 1.147 ( 7.102 4.100 1.472) 8.331 1.773 ( -0.582 -0.336 -8.261) 8.288 2.388 ( 5.079 2.932 -9.096) 10.823 2.644 ( 15.813 9.130 7.183) 19.622 2.656 ( -1.674 -0.966 7.703) 7.942 2.866 ( 0.749 0.432 0.782) 1.166 3.217 ( 6.354 3.669 -0.468) 7.352 3.559 ( 0.512 0.296 -2.762) 2.825 6.005 ( -6.672 -3.852 -0.091) 7.705 6.270 ( -11.799 -6.812 1.577) 13.715 6.640 ( -4.572 -2.640 -0.653) 5.320 7.226 ( -0.557 -0.322 0.419) 0.768 7.599 ( 4.516 2.607 -4.778) 7.073 7.975 ( 5.874 3.392 8.611) 10.962 ======================= Grid point 318 (55/112) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 5.490 3.170 2.934) 6.986 1.309 ( 6.057 3.497 -6.234) 9.369 1.762 ( 0.040 0.023 -4.295) 4.296 2.460 ( -0.112 -0.064 -1.500) 1.506 2.666 ( 3.249 1.876 2.501) 4.509 2.855 ( -1.291 -0.745 3.583) 3.880 2.945 ( 7.546 4.357 0.407) 8.723 3.350 ( 5.446 3.144 -1.577) 6.483 3.629 ( 4.945 2.855 0.177) 5.713 5.847 ( -5.996 -3.462 0.719) 6.960 6.057 ( -6.309 -3.642 1.101) 7.368 6.525 ( -4.661 -2.691 0.275) 5.389 7.206 ( -1.096 -0.633 -0.416) 1.332 7.654 ( 0.560 0.323 -3.329) 3.391 8.107 ( 4.758 2.747 9.086) 10.618 ======================= Grid point 319 (56/112) ======================= q-point: ( 0.42 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 4.976 2.873 -1.593) 5.962 1.434 ( 4.478 2.585 -10.028) 11.282 1.781 ( 1.500 0.866 -0.728) 1.879 2.403 ( -3.895 -2.249 6.038) 7.529 2.777 ( 4.928 2.845 -2.669) 6.285 2.786 ( -4.557 -2.631 5.305) 7.472 3.025 ( 0.664 0.384 -7.046) 7.088 3.506 ( 6.616 3.820 1.370) 7.762 3.745 ( 3.854 2.225 1.495) 4.694 5.745 ( -2.302 -1.329 0.983) 2.834 5.943 ( -3.451 -1.992 0.898) 4.084 6.432 ( -2.814 -1.624 1.360) 3.522 7.176 ( -1.234 -0.713 -1.169) 1.844 7.646 ( -0.878 -0.507 -2.092) 2.325 8.196 ( 2.684 1.550 9.188) 9.697 ======================= Grid point 320 (57/112) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 4.706 2.717 -5.061) 7.425 1.536 ( 4.303 2.484 -11.669) 12.683 1.828 ( 2.163 1.249 0.027) 2.498 2.287 ( -5.740 -3.314 8.776) 10.998 2.638 ( -7.318 -4.225 4.756) 9.697 2.873 ( 2.778 1.604 -3.076) 4.444 3.031 ( -0.060 -0.034 -6.064) 6.064 3.601 ( 0.169 0.097 2.248) 2.257 3.813 ( 2.294 1.324 0.866) 2.786 5.728 ( 0.461 0.266 0.772) 0.938 5.892 ( -0.490 -0.283 0.954) 1.109 6.400 ( 0.245 0.141 1.823) 1.844 7.154 ( -0.477 -0.275 -1.409) 1.513 7.623 ( -0.849 -0.490 -1.258) 1.595 8.237 ( 0.764 0.441 8.911) 8.955 ======================= Grid point 322 (58/112) ======================= q-point: (-0.42 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 3.462 1.999 -6.773) 7.864 1.647 ( 4.819 2.782 -13.617) 14.710 1.855 ( -0.942 -0.544 -1.565) 1.906 2.130 ( -7.171 -4.140 9.755) 12.795 2.475 ( -5.024 -2.901 6.683) 8.850 2.906 ( 0.008 0.005 -2.010) 2.010 3.005 ( -2.590 -1.495 -2.460) 3.873 3.520 ( -5.942 -3.430 1.015) 6.935 3.843 ( -0.426 -0.246 0.331) 0.593 5.755 ( 2.060 1.189 0.927) 2.553 5.931 ( 3.623 2.092 0.794) 4.258 6.441 ( 3.015 1.741 1.309) 3.720 7.158 ( 0.859 0.496 -1.026) 1.427 7.606 ( -0.730 -0.421 -0.868) 1.210 8.233 ( -1.069 -0.617 8.063) 8.157 ======================= Grid point 323 (59/112) ======================= q-point: (-0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( -1.422 -0.821 -3.564) 3.924 1.664 ( -8.346 -4.818 -9.727) 13.693 1.826 ( 3.313 1.913 -7.792) 8.681 1.966 ( -5.494 -3.172 6.421) 9.026 2.435 ( 0.744 0.430 8.212) 8.257 2.882 ( -1.747 -1.009 -0.254) 2.033 2.896 ( -6.075 -3.507 2.506) 7.449 3.350 ( -7.834 -4.523 0.068) 9.046 3.787 ( -3.898 -2.250 -1.236) 4.667 5.841 ( 5.091 2.939 1.076) 5.976 6.056 ( 6.795 3.923 0.582) 7.867 6.531 ( 4.160 2.402 0.220) 4.808 7.193 ( 1.955 1.129 -0.294) 2.277 7.579 ( -1.753 -1.012 -0.893) 2.212 8.184 ( -3.091 -1.785 6.681) 7.575 ======================= Grid point 324 (60/112) ======================= q-point: (-0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( -14.465 -8.351 -2.812) 16.938 1.488 ( -9.111 -5.260 7.404) 12.865 1.904 ( -0.129 -0.075 -4.024) 4.027 1.918 ( 2.021 1.167 -7.313) 7.677 2.399 ( -5.252 -3.033 3.173) 6.845 2.785 ( -1.545 -0.892 6.961) 7.186 2.836 ( -1.851 -1.068 1.620) 2.682 3.155 ( -8.197 -4.733 -0.134) 9.466 3.684 ( -3.980 -2.298 -2.538) 5.250 5.988 ( 6.810 3.932 0.672) 7.892 6.265 ( 10.756 6.210 0.975) 12.458 6.627 ( 3.596 2.076 -0.493) 4.181 7.244 ( 2.084 1.203 0.200) 2.415 7.509 ( -4.392 -2.536 -1.457) 5.277 8.084 ( -5.241 -3.026 4.959) 7.824 ======================= Grid point 325 (61/112) ======================= q-point: (-0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -12.516 -7.226 5.834) 15.585 1.241 ( -10.579 -6.108 13.633) 18.305 1.827 ( -10.163 -5.867 10.823) 15.964 1.923 ( 1.436 0.829 -8.945) 9.098 2.269 ( -4.007 -2.313 -9.397) 10.474 2.787 ( 0.414 0.239 4.744) 4.768 2.801 ( -0.954 -0.551 3.090) 3.280 2.981 ( -5.505 -3.179 -2.300) 6.760 3.623 ( -0.607 -0.351 -0.892) 1.135 6.156 ( 7.093 4.095 0.233) 8.194 6.573 ( 14.701 8.488 2.360) 17.138 6.699 ( 2.431 1.404 -0.326) 2.826 7.284 ( 1.110 0.641 0.169) 1.293 7.354 ( -8.682 -5.013 -2.960) 10.453 7.934 ( -7.175 -4.142 3.082) 8.840 ======================= Grid point 326 (62/112) ======================= q-point: (-0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( -2.926 -1.690 17.069) 17.400 1.009 ( -8.289 -4.785 17.637) 20.066 1.528 ( -12.334 -7.121 25.133) 28.888 1.970 ( 2.474 1.429 -10.953) 11.319 2.162 ( -5.366 -3.098 -11.981) 13.488 2.786 ( -0.603 -0.348 3.333) 3.405 2.787 ( -0.342 -0.198 4.020) 4.039 2.908 ( -0.851 -0.492 -12.183) 12.223 3.665 ( 3.714 2.144 2.798) 5.120 6.332 ( 7.755 4.477 0.858) 8.996 6.746 ( 1.524 0.880 0.243) 1.776 6.918 ( 8.054 4.650 4.324) 10.257 7.118 ( -5.574 -3.218 -5.036) 8.173 7.294 ( -0.244 -0.141 -0.044) 0.285 7.743 ( -8.598 -4.964 1.235) 10.005 ======================= Grid point 328 (63/112) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 3.350 9.173 10.442) 14.297 1.077 ( -3.118 11.794 16.247) 20.317 1.724 ( 3.295 6.979 5.004) 9.198 2.058 ( 11.804 3.498 -0.598) 12.326 2.239 ( 2.356 5.103 -10.083) 11.544 2.743 ( -2.625 -0.292 5.824) 6.395 2.829 ( 1.418 1.328 -1.653) 2.551 2.979 ( 5.175 3.119 -2.808) 6.663 3.612 ( -1.865 -1.270 0.163) 2.263 6.203 ( -3.872 -6.888 0.040) 7.902 6.670 ( -7.115 -15.331 2.630) 17.105 6.749 ( -0.433 -3.725 -0.424) 3.773 7.227 ( -0.057 1.890 -1.665) 2.520 7.367 ( 6.494 9.326 -2.262) 11.587 7.838 ( 0.238 7.001 3.916) 8.025 ======================= Grid point 329 (64/112) ======================= q-point: ( 0.17 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 4.231 11.122 2.152) 12.093 1.166 ( -1.135 12.363 11.932) 17.219 1.769 ( 0.164 -0.625 -8.089) 8.115 2.293 ( 7.404 0.222 -10.152) 12.567 2.460 ( 14.208 10.031 7.990) 19.140 2.691 ( -2.328 -0.173 7.165) 7.536 2.872 ( 0.724 2.664 -0.159) 2.765 3.127 ( 6.901 3.216 -0.019) 7.613 3.582 ( -1.483 1.568 -2.598) 3.378 6.061 ( -4.691 -5.609 -0.151) 7.314 6.353 ( -9.313 -13.449 1.714) 16.448 6.696 ( -3.099 -1.930 -1.098) 3.812 7.223 ( -0.010 -0.633 -0.226) 0.672 7.578 ( 4.807 7.499 -3.284) 9.493 7.913 ( 2.816 3.259 7.217) 8.405 ======================= Grid point 330 (65/112) ======================= q-point: ( 0.25 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 1.451 8.924 3.555) 9.715 1.296 ( 1.787 12.700 -1.817) 12.953 1.757 ( 0.101 -0.908 -6.299) 6.365 2.409 ( 5.323 -0.854 -7.626) 9.339 2.626 ( 0.928 -1.754 6.640) 6.930 2.832 ( 10.862 7.697 4.029) 13.909 2.898 ( -1.257 2.943 2.810) 4.259 3.276 ( 6.110 2.446 -1.085) 6.670 3.603 ( 1.298 3.684 -1.667) 4.247 5.914 ( -5.695 -4.563 0.374) 7.307 6.096 ( -5.706 -9.033 1.216) 10.753 6.601 ( -5.204 -1.405 -0.557) 5.419 7.215 ( -0.309 -0.466 -0.369) 0.670 7.671 ( -0.418 3.649 -2.807) 4.622 8.016 ( 6.087 0.250 8.702) 10.623 ======================= Grid point 331 (66/112) ======================= q-point: ( 0.33 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 0.836 7.558 -0.116) 7.605 1.444 ( 1.156 10.481 -7.129) 12.729 1.768 ( 1.165 0.862 -2.132) 2.578 2.422 ( -1.296 -3.095 2.617) 4.256 2.677 ( 5.549 -0.770 -0.998) 5.691 2.884 ( -3.898 3.172 4.155) 6.520 3.006 ( 2.968 1.823 -4.191) 5.450 3.423 ( 7.064 4.045 0.266) 8.144 3.695 ( 3.867 2.894 1.175) 4.971 5.782 ( -4.088 -2.691 0.909) 4.979 5.952 ( -2.273 -5.855 0.919) 6.347 6.496 ( -4.915 -0.488 0.572) 4.972 7.200 ( -1.244 0.263 -0.952) 1.588 7.667 ( -1.874 0.698 -1.632) 2.581 8.116 ( 5.635 -1.872 8.900) 10.699 ======================= Grid point 332 (67/112) ======================= q-point: ( 0.42 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 1.315 5.040 -4.651) 6.983 1.563 ( 0.676 9.729 -7.716) 12.436 1.812 ( 1.652 2.319 -0.193) 2.854 2.332 ( -4.045 -4.126 6.593) 8.766 2.721 ( -2.445 -1.782 2.177) 3.727 2.852 ( -0.186 2.079 -2.794) 3.488 3.039 ( -0.030 1.612 -5.299) 5.538 3.576 ( 4.181 2.727 2.173) 5.444 3.770 ( 2.865 0.118 1.353) 3.170 5.723 ( -0.517 -0.810 0.841) 1.277 5.878 ( -0.379 -3.898 0.911) 4.021 6.429 ( -2.478 0.994 1.457) 3.041 7.180 ( -1.654 1.161 -1.391) 2.453 7.637 ( -1.326 -0.278 -0.731) 1.539 8.176 ( 4.070 -3.460 8.855) 10.341 ======================= Grid point 333 (68/112) ======================= q-point: (-0.50 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 2.434 2.926 -7.733) 8.619 1.676 ( 0.876 9.026 -7.920) 12.040 1.857 ( 0.486 1.051 -0.334) 1.205 2.201 ( -5.579 -3.724 6.707) 9.486 2.587 ( -8.350 -0.780 5.084) 9.807 2.894 ( 1.724 0.084 -4.618) 4.930 3.041 ( -1.860 1.285 -2.590) 3.437 3.580 ( -3.789 -2.064 1.814) 4.681 3.819 ( 2.391 -0.735 0.841) 2.639 5.730 ( 1.432 0.031 0.775) 1.629 5.870 ( 3.050 -1.662 0.916) 3.592 6.432 ( 0.725 2.624 1.450) 3.084 7.170 ( -0.963 1.686 -1.356) 2.369 7.620 ( -0.664 0.545 -0.169) 0.876 8.192 ( 2.444 -4.674 8.363) 9.887 ======================= Grid point 334 (69/112) ======================= q-point: (-0.42 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 1.844 0.579 -9.365) 9.562 1.757 ( -1.504 4.464 -7.001) 8.438 1.804 ( -4.193 -4.824 -0.032) 6.392 2.080 ( -5.804 1.712 2.015) 6.378 2.474 ( -3.526 2.164 8.441) 9.400 2.892 ( -1.520 -1.535 -2.343) 3.187 2.989 ( -4.780 0.573 0.630) 4.855 3.439 ( -7.180 -4.300 0.610) 8.392 3.811 ( -1.538 -2.657 -0.242) 3.079 5.783 ( 3.857 1.625 1.035) 4.311 5.949 ( 6.623 -0.387 0.661) 6.667 6.501 ( 2.948 3.637 0.539) 4.713 7.182 ( 0.436 1.401 -0.884) 1.713 7.618 ( -1.399 2.147 0.059) 2.563 8.166 ( 0.624 -5.654 7.336) 9.283 ======================= Grid point 335 (70/112) ======================= q-point: (-0.33 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( -9.961 -7.669 -3.820) 13.139 1.622 ( -10.713 -2.999 1.758) 11.263 1.761 ( 3.512 -4.238 -4.177) 6.910 2.067 ( -2.522 9.430 -7.847) 12.525 2.480 ( -2.196 3.599 8.127) 9.155 2.796 ( -4.698 -3.830 3.379) 6.939 2.914 ( -4.397 2.052 1.954) 5.230 3.256 ( -7.911 -4.121 0.047) 8.921 3.724 ( -3.737 -3.556 -2.061) 5.555 5.901 ( 6.360 2.696 0.885) 6.965 6.101 ( 10.489 0.554 0.666) 10.525 6.598 ( 3.296 3.528 -0.529) 4.857 7.210 ( 1.597 0.216 -0.439) 1.671 7.602 ( -4.112 3.479 -0.107) 5.388 8.095 ( -1.570 -6.281 5.997) 8.825 ======================= Grid point 336 (71/112) ======================= q-point: (-0.25 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( -13.773 -6.654 0.548) 15.306 1.352 ( -11.126 -8.634 11.442) 18.146 1.785 ( 1.997 -3.087 -6.374) 7.359 2.117 ( -5.293 10.048 -6.655) 13.163 2.376 ( -10.379 1.041 2.230) 10.667 2.735 ( 1.420 -2.457 6.473) 7.068 2.868 ( -3.290 1.736 2.058) 4.251 3.083 ( -7.559 -1.151 -0.257) 7.651 3.632 ( -2.147 -2.576 -2.476) 4.168 6.053 ( 7.428 1.997 0.266) 7.696 6.346 ( 15.265 1.851 1.486) 15.448 6.683 ( 2.525 2.599 -0.918) 3.738 7.235 ( 1.572 -1.429 -0.538) 2.191 7.528 ( -8.456 3.519 -1.052) 9.219 7.981 ( -3.967 -5.911 4.781) 8.576 ======================= Grid point 341 (72/112) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 0.340 12.129 -1.463) 12.222 1.475 ( -1.924 15.820 5.375) 16.819 1.740 ( -0.030 -1.734 -7.104) 7.313 2.263 ( 8.455 -2.615 -10.603) 13.811 2.570 ( 4.446 -0.786 8.506) 9.630 2.756 ( 4.772 6.906 4.781) 9.661 2.940 ( 1.459 3.586 2.123) 4.415 3.212 ( 4.057 5.432 -0.097) 6.780 3.649 ( -1.192 4.512 -2.421) 5.257 5.939 ( -2.827 -5.923 0.462) 6.579 6.099 ( -6.394 -10.498 0.996) 12.333 6.644 ( -1.607 -3.151 -1.119) 3.710 7.210 ( -0.130 -0.551 -0.701) 0.901 7.689 ( 4.760 2.834 -0.378) 5.553 7.973 ( -2.156 2.614 6.928) 7.712 ======================= Grid point 342 (73/112) ======================= q-point: ( 0.25 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( -0.620 9.267 -2.233) 9.552 1.590 ( -1.860 12.316 -1.139) 12.508 1.755 ( 1.595 1.884 -3.362) 4.171 2.370 ( 4.756 -2.167 -4.792) 7.091 2.581 ( 2.669 -2.265 3.899) 5.239 2.926 ( 4.189 1.564 0.417) 4.490 2.999 ( 0.395 5.733 1.627) 5.973 3.348 ( 5.579 4.992 0.265) 7.491 3.689 ( 0.565 3.877 -0.100) 3.919 5.827 ( -4.025 -3.740 0.747) 5.545 5.921 ( -2.704 -7.494 0.875) 8.015 6.567 ( -3.616 -2.063 -0.414) 4.184 7.212 ( 0.291 0.332 -0.975) 1.070 7.732 ( -2.470 1.990 0.006) 3.172 7.988 ( 3.906 -2.617 8.277) 9.520 ======================= Grid point 343 (74/112) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( -1.289 7.098 -3.644) 8.082 1.673 ( -0.380 8.281 -2.132) 8.559 1.820 ( 1.104 4.774 -1.534) 5.134 2.361 ( -2.638 -1.489 3.075) 4.317 2.657 ( 6.064 -0.783 -3.416) 7.004 2.915 ( -3.412 -1.720 -2.207) 4.412 3.070 ( 0.292 5.235 -1.058) 5.349 3.513 ( 6.337 4.384 1.906) 7.938 3.732 ( 1.222 0.517 1.706) 2.161 5.736 ( -2.368 -1.744 0.804) 3.049 5.832 ( -0.196 -5.439 0.826) 5.505 6.488 ( -3.173 -0.436 0.637) 3.266 7.221 ( -0.692 1.833 -1.344) 2.376 7.682 ( -3.660 0.841 1.098) 3.913 8.035 ( 5.523 -5.600 8.219) 11.376 ======================= Grid point 344 (75/112) ======================= q-point: ( 0.42 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( -1.090 5.297 -5.161) 7.475 1.756 ( 0.812 6.855 -1.710) 7.112 1.870 ( -0.186 1.979 -0.107) 1.991 2.281 ( -5.422 1.230 1.802) 5.844 2.702 ( -3.273 -0.552 1.237) 3.542 2.846 ( 1.374 -2.304 -7.447) 7.915 3.107 ( -2.039 4.487 -0.677) 4.975 3.610 ( -0.324 0.301 2.480) 2.519 3.754 ( 2.913 -1.341 1.645) 3.604 5.708 ( 0.474 -0.580 0.673) 1.007 5.798 ( 1.801 -3.501 0.852) 4.029 6.456 ( -0.729 1.320 1.149) 1.896 7.221 ( -1.885 2.553 -1.544) 3.529 7.645 ( -1.318 1.465 1.721) 2.616 8.061 ( 4.702 -7.133 8.024) 11.721 ======================= Grid point 346 (76/112) ======================= q-point: (-0.50 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( -0.221 3.070 -7.372) 7.988 1.811 ( -2.559 -1.321 1.797) 3.395 1.843 ( -1.349 1.048 -1.396) 2.206 2.217 ( -5.551 6.119 -3.100) 8.824 2.579 ( -6.248 -0.850 4.945) 8.014 2.883 ( 1.907 -0.239 -5.847) 6.154 3.086 ( -4.302 2.566 0.576) 5.042 3.520 ( -6.230 -3.297 1.720) 7.255 3.787 ( 1.296 -2.141 0.934) 2.671 5.737 ( 2.665 0.822 0.856) 2.917 5.829 ( 4.845 -2.189 0.745) 5.368 6.489 ( 2.056 2.400 0.662) 3.229 7.210 ( -1.667 1.752 -1.366) 2.777 7.664 ( -0.107 3.830 1.904) 4.278 8.056 ( 3.349 -7.732 7.500) 11.281 ======================= Grid point 347 (77/112) ======================= q-point: (-0.42 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -5.649 -4.360 -6.216) 9.463 1.701 ( -1.490 -3.475 1.198) 3.966 1.774 ( -7.948 -2.003 -1.877) 8.409 2.212 ( -3.351 8.855 -7.984) 12.385 2.529 ( -0.148 2.413 8.286) 8.632 2.873 ( -4.033 0.808 -0.987) 4.230 3.017 ( -4.992 1.083 1.739) 5.396 3.356 ( -7.561 -2.977 0.642) 8.151 3.744 ( -2.519 -3.396 -0.652) 4.278 5.822 ( 4.970 1.749 0.947) 5.353 5.925 ( 8.090 -1.457 0.642) 8.245 6.567 ( 3.550 2.019 -0.404) 4.104 7.204 ( -0.363 0.664 -0.986) 1.243 7.701 ( -1.528 5.014 1.447) 5.438 8.023 ( 1.472 -6.817 6.890) 9.804 ======================= Grid point 355 (78/112) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( -0.168 5.084 -5.480) 7.477 1.720 ( -0.410 4.217 2.344) 4.842 1.862 ( 0.840 3.884 -1.003) 4.098 2.360 ( 5.828 1.867 -3.827) 7.218 2.560 ( 2.088 1.148 0.875) 2.538 2.906 ( 0.372 -3.164 -4.459) 5.480 3.114 ( 2.218 5.070 1.168) 5.656 3.474 ( 3.393 6.460 2.025) 7.572 3.743 ( -1.336 1.025 1.245) 2.094 5.759 ( -1.427 -2.875 0.855) 3.322 5.792 ( -2.799 -4.577 0.669) 5.407 6.517 ( -1.434 -2.499 0.199) 2.888 7.233 ( 1.349 1.605 -1.332) 2.484 7.744 ( 0.468 -1.025 2.451) 2.698 7.930 ( -2.525 -2.222 7.574) 8.287 ======================= Grid point 356 (79/112) ======================= q-point: ( 0.33 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( -2.159 6.033 -2.853) 7.015 1.770 ( 2.190 2.649 1.130) 3.618 1.886 ( -0.153 -0.735 0.888) 1.163 2.422 ( -3.867 7.277 -0.670) 8.268 2.653 ( 6.480 0.487 -5.573) 8.561 2.827 ( -2.943 -6.110 -6.069) 9.100 3.188 ( -0.413 5.080 0.434) 5.115 3.595 ( 3.412 3.401 2.855) 5.600 3.715 ( -0.801 -2.008 2.477) 3.288 5.708 ( -1.368 -0.969 0.591) 1.778 5.738 ( 0.751 -3.330 0.690) 3.483 6.476 ( -0.952 -0.613 0.859) 1.421 7.271 ( -0.096 2.550 -1.676) 3.053 7.709 ( -3.359 2.026 3.773) 5.443 7.901 ( 3.747 -6.761 7.243) 10.593 ======================= Grid point 357 (80/112) ======================= q-point: (-0.58 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( -3.017 3.952 -3.525) 6.095 1.820 ( -1.048 -3.367 1.782) 3.951 1.859 ( 0.871 1.328 1.398) 2.115 2.406 ( -6.466 8.114 -3.483) 10.945 2.652 ( -4.902 -4.691 -1.401) 6.929 2.812 ( 5.925 0.137 -7.846) 9.833 3.192 ( -3.806 2.681 0.495) 4.682 3.594 ( -4.474 -1.137 2.834) 5.417 3.727 ( 3.180 -1.102 2.292) 4.072 5.707 ( 1.485 0.612 0.633) 1.726 5.738 ( 2.484 -2.190 0.649) 3.375 6.476 ( 0.998 0.519 0.871) 1.423 7.269 ( -2.418 1.507 -1.683) 3.309 7.706 ( -0.429 3.989 3.956) 5.635 7.905 ( 4.452 -6.755 7.071) 10.744 ======================= Grid point 368 (81/112) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( -1.651 -3.302 -0.472) 3.722 1.774 ( 1.651 3.302 -0.472) 3.722 1.850 ( -0.000 -0.000 2.725) 2.725 2.548 ( 0.000 -0.000 0.798) 0.798 2.694 ( -2.066 -4.132 -8.204) 9.415 2.694 ( 2.066 4.132 -8.204) 9.415 3.247 ( -0.000 -0.000 0.229) 0.229 3.660 ( -1.371 -2.743 3.161) 4.404 3.660 ( 1.371 2.743 3.161) 4.404 5.700 ( -0.208 -0.416 0.535) 0.709 5.700 ( 0.208 0.416 0.535) 0.709 6.469 ( -0.000 -0.000 1.020) 1.020 7.303 ( -0.000 -0.000 -1.944) 1.944 7.777 ( -2.119 -4.238 5.893) 7.561 7.777 ( 2.119 4.238 5.893) 7.561 ======================= Grid point 471 (82/112) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 0.000 0.000 10.528) 10.528 1.174 ( 0.000 -0.000 10.528) 10.528 1.840 ( 0.000 0.000 -7.743) 7.743 1.840 ( 0.000 -0.000 -7.743) 7.743 1.950 ( 0.000 0.000 29.350) 29.350 2.475 ( -0.000 0.000 -24.822) 24.822 2.840 ( 0.000 -0.000 1.657) 1.657 2.840 ( 0.000 0.000 1.657) 1.657 3.772 ( 0.000 -0.000 1.013) 1.013 6.511 ( 0.000 0.000 0.669) 0.669 6.780 ( 0.000 0.000 0.199) 0.199 6.780 ( -0.000 0.000 0.199) 0.199 7.277 ( 0.000 -0.000 -0.004) 0.004 7.277 ( 0.000 -0.000 -0.004) 0.004 7.585 ( 0.000 -0.000 0.014) 0.014 ======================= Grid point 472 (83/112) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 0.933 0.538 12.694) 12.740 1.216 ( 1.205 0.696 8.472) 8.586 1.708 ( -5.028 -2.903 -0.304) 5.814 1.922 ( 4.400 2.540 -10.638) 11.789 2.140 ( 11.914 6.879 18.955) 23.421 2.531 ( 4.484 2.589 -20.131) 20.786 2.828 ( -0.800 -0.462 2.244) 2.427 2.908 ( 5.100 2.944 0.857) 5.951 3.697 ( -5.237 -3.023 0.857) 6.107 6.345 ( -8.325 -4.806 0.674) 9.637 6.767 ( -1.379 -0.796 -0.590) 1.698 6.978 ( -2.360 -1.362 2.550) 3.732 7.069 ( 0.736 0.425 -3.768) 3.862 7.267 ( -0.366 -0.212 0.999) 1.085 7.751 ( 8.565 4.945 1.113) 9.953 ======================= Grid point 473 (84/112) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 2.944 1.700 12.279) 12.741 1.233 ( 0.372 0.215 8.496) 8.506 1.634 ( -1.169 -0.675 -2.777) 3.088 2.045 ( 5.747 3.318 -11.489) 13.268 2.444 ( 12.310 7.107 7.608) 16.122 2.686 ( 8.239 4.757 -7.779) 12.289 2.804 ( -1.103 -0.637 3.299) 3.537 3.052 ( 6.209 3.584 -0.821) 7.216 3.578 ( -3.737 -2.157 0.443) 4.338 6.165 ( -6.833 -3.945 0.310) 7.896 6.624 ( -15.861 -9.158 -0.187) 18.316 6.714 ( -3.026 -1.747 -0.930) 3.615 7.257 ( -0.570 -0.329 1.232) 1.397 7.340 ( 10.563 6.099 -2.418) 12.434 7.940 ( 7.299 4.214 3.362) 9.074 ======================= Grid point 474 (85/112) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 0.883 0.510 6.917) 6.992 1.284 ( 2.965 1.712 10.192) 10.752 1.644 ( 1.759 1.016 -3.253) 3.835 2.193 ( 6.407 3.699 -10.938) 13.205 2.693 ( 7.967 4.599 -4.260) 10.138 2.779 ( -0.911 -0.526 4.779) 4.893 2.885 ( 6.831 3.944 2.731) 8.347 3.184 ( 4.909 2.834 -2.799) 6.322 3.553 ( 2.274 1.313 2.220) 3.439 6.007 ( -6.436 -3.716 0.094) 7.433 6.286 ( -11.740 -6.778 0.111) 13.557 6.627 ( -4.024 -2.323 -0.527) 4.676 7.235 ( -1.270 -0.733 0.530) 1.559 7.526 ( 5.087 2.937 -2.652) 6.445 8.107 ( 6.562 3.789 4.602) 8.866 ======================= Grid point 475 (86/112) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 1.592 0.919 3.402) 3.867 1.343 ( 1.898 1.096 6.875) 7.216 1.708 ( 3.282 1.895 -0.987) 3.916 2.341 ( 5.532 3.194 -8.819) 10.889 2.764 ( -0.220 -0.127 5.540) 5.546 2.818 ( 2.773 1.601 -7.687) 8.327 2.950 ( -1.363 -0.787 0.765) 1.750 3.333 ( 7.947 4.588 0.017) 9.177 3.670 ( 6.048 3.492 3.521) 7.820 5.859 ( -5.513 -3.183 0.422) 6.380 6.070 ( -6.511 -3.759 0.227) 7.521 6.530 ( -3.834 -2.213 0.246) 4.433 7.197 ( -1.832 -1.058 -0.430) 2.159 7.600 ( 1.468 0.847 -2.075) 2.679 8.245 ( 4.770 2.754 4.609) 7.182 ======================= Grid point 476 (87/112) ======================= q-point: ( 0.42 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 1.577 0.910 -1.135) 2.146 1.381 ( 1.404 0.810 2.677) 3.130 1.784 ( 2.771 1.600 1.088) 3.379 2.435 ( 1.798 1.038 -3.156) 3.778 2.775 ( 1.252 0.723 2.702) 3.065 2.844 ( -1.833 -1.058 -9.118) 9.360 2.883 ( -1.465 -0.846 2.928) 3.382 3.531 ( 7.519 4.341 0.855) 8.724 3.785 ( 2.892 1.670 2.447) 4.140 5.763 ( -2.323 -1.341 0.748) 2.784 5.954 ( -3.453 -1.993 0.083) 3.988 6.454 ( -2.282 -1.318 0.827) 2.762 7.155 ( -1.520 -0.877 -0.909) 1.976 7.613 ( -0.063 -0.036 -1.207) 1.210 8.332 ( 2.481 1.432 4.222) 5.102 ======================= Grid point 477 (88/112) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 1.836 1.060 -5.535) 5.927 1.418 ( 1.781 1.028 -1.776) 2.718 1.831 ( 1.002 0.578 0.173) 1.170 2.420 ( -2.814 -1.625 4.214) 5.321 2.736 ( -5.075 -2.930 4.599) 7.449 2.816 ( 1.813 1.047 -2.140) 2.993 2.912 ( 2.041 1.179 -5.249) 5.754 3.636 ( -0.081 -0.047 1.096) 1.100 3.821 ( 1.094 0.632 0.115) 1.269 5.741 ( 0.201 0.116 0.467) 0.522 5.906 ( -0.240 -0.138 0.415) 0.499 6.428 ( 0.121 0.070 0.850) 0.862 7.132 ( -0.224 -0.129 -0.668) 0.716 7.608 ( -0.293 -0.169 -0.388) 0.515 8.365 ( 0.266 0.153 3.668) 3.681 ======================= Grid point 479 (89/112) ======================= q-point: (-0.42 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 2.092 1.208 -9.797) 10.090 1.463 ( 1.795 1.036 -5.614) 5.984 1.818 ( -2.508 -1.448 -2.116) 3.586 2.312 ( -5.913 -3.414 8.534) 10.929 2.643 ( -2.014 -1.163 10.140) 10.403 2.847 ( 0.658 0.380 -3.857) 3.931 2.951 ( 0.756 0.437 -3.112) 3.232 3.535 ( -7.014 -4.050 0.353) 8.107 3.828 ( -1.482 -0.855 -1.732) 2.435 5.768 ( 2.254 1.301 0.267) 2.616 5.947 ( 3.456 1.996 0.697) 4.051 6.459 ( 2.371 1.369 0.400) 2.767 7.146 ( 1.354 0.782 -0.109) 1.567 7.600 ( -0.480 -0.277 0.212) 0.594 8.345 ( -1.923 -1.110 2.887) 3.642 ======================= Grid point 480 (90/112) ======================= q-point: (-0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( -0.929 -0.536 -11.658) 11.707 1.492 ( 0.347 0.201 -8.079) 8.088 1.728 ( -3.451 -1.993 -2.984) 4.979 2.150 ( -7.311 -4.221 10.560) 13.520 2.628 ( -0.573 -0.331 10.805) 10.825 2.850 ( -0.350 -0.202 -3.117) 3.143 2.940 ( -1.421 -0.820 1.749) 2.398 3.343 ( -8.419 -4.861 -0.707) 9.747 3.741 ( -5.263 -3.038 -3.329) 6.929 5.858 ( 5.186 2.994 0.562) 6.014 6.067 ( 6.661 3.846 0.450) 7.705 6.533 ( 3.599 2.078 -0.025) 4.155 7.191 ( 2.227 1.286 0.113) 2.574 7.575 ( -1.830 -1.057 0.520) 2.176 8.272 ( -4.219 -2.436 1.869) 5.217 ======================= Grid point 481 (91/112) ======================= q-point: (-0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( -6.538 -3.775 -1.518) 7.701 1.468 ( -2.474 -1.429 -7.676) 8.191 1.717 ( 2.064 1.192 -10.136) 10.412 1.981 ( -6.326 -3.652 9.983) 12.370 2.542 ( -7.028 -4.058 9.312) 12.352 2.838 ( -0.420 -0.242 -1.417) 1.497 2.897 ( -2.851 -1.646 3.238) 4.618 3.147 ( -7.596 -4.385 0.178) 8.773 3.620 ( -3.704 -2.139 -3.870) 5.768 6.003 ( 6.519 3.764 0.619) 7.553 6.280 ( 11.324 6.538 0.606) 13.090 6.622 ( 3.608 2.083 0.017) 4.166 7.243 ( 1.932 1.115 -0.257) 2.246 7.497 ( -4.988 -2.880 0.377) 5.771 8.144 ( -6.406 -3.699 0.826) 7.443 ======================= Grid point 482 (92/112) ======================= q-point: (-0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( -4.416 -2.549 9.016) 10.358 1.377 ( -4.853 -2.802 -2.267) 6.045 1.778 ( 2.288 1.321 -12.329) 12.609 1.862 ( -3.440 -1.986 4.798) 6.229 2.330 ( -9.553 -5.515 12.266) 16.496 2.749 ( -8.930 -5.156 -7.805) 12.932 2.834 ( 0.042 0.024 0.153) 0.160 3.001 ( -4.862 -2.807 3.802) 6.781 3.600 ( 2.146 1.239 -1.460) 2.877 6.165 ( 7.040 4.065 0.373) 8.138 6.608 ( 15.678 9.052 1.338) 18.153 6.700 ( 2.823 1.630 0.424) 3.287 7.278 ( 0.863 0.498 -0.794) 1.275 7.321 ( -9.905 -5.719 -0.438) 11.446 7.969 ( -8.066 -4.657 0.293) 9.319 ======================= Grid point 483 (93/112) ======================= q-point: (-0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 0.244 0.141 13.315) 13.318 1.258 ( -4.589 -2.649 5.170) 7.403 1.814 ( 1.091 0.630 -5.602) 5.741 1.816 ( -0.400 -0.231 -2.327) 2.372 2.111 ( -8.666 -5.004 17.016) 19.740 2.548 ( -6.341 -3.661 -19.289) 20.632 2.838 ( 0.222 0.128 1.121) 1.150 2.892 ( -3.975 -2.295 2.515) 5.234 3.698 ( 4.999 2.886 0.733) 5.819 6.347 ( 8.280 4.781 0.468) 9.573 6.755 ( 1.705 0.984 0.631) 2.067 6.994 ( 9.554 5.516 3.562) 11.593 7.038 ( -6.996 -4.039 -3.245) 8.706 7.286 ( -0.128 -0.074 -0.801) 0.815 7.759 ( -9.337 -5.390 0.302) 10.785 ======================= Grid point 485 (94/112) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 1.456 1.581 11.361) 11.563 1.314 ( -0.597 6.873 4.321) 8.141 1.689 ( -5.423 0.488 -0.754) 5.497 1.944 ( 6.708 -0.038 -10.447) 12.415 2.321 ( 10.108 9.722 13.057) 19.161 2.664 ( 2.779 9.399 -11.613) 15.196 2.825 ( -1.119 0.112 2.021) 2.313 2.988 ( 4.533 4.366 1.456) 6.460 3.611 ( -2.820 -3.844 -0.112) 4.769 6.211 ( -4.180 -7.139 0.381) 8.281 6.702 ( -6.970 -13.400 0.704) 15.120 6.743 ( -2.850 -6.192 -0.165) 6.818 7.199 ( 2.106 3.973 -0.886) 4.583 7.344 ( 4.666 8.311 -0.436) 9.541 7.893 ( 3.120 7.444 1.525) 8.215 ======================= Grid point 486 (95/112) ======================= q-point: ( 0.17 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 1.577 2.421 6.476) 7.092 1.380 ( -1.781 9.685 7.550) 12.409 1.639 ( -0.893 0.904 -1.604) 2.046 2.073 ( 8.090 -0.260 -11.450) 14.022 2.607 ( 9.572 8.072 3.573) 13.021 2.797 ( -0.442 0.616 3.492) 3.573 2.830 ( 3.824 6.960 -1.775) 8.137 3.120 ( 5.287 3.025 -1.067) 6.183 3.554 ( -0.829 0.576 0.035) 1.010 6.064 ( -4.827 -5.407 0.201) 7.251 6.371 ( -9.639 -13.507 0.252) 16.596 6.677 ( -3.011 -1.956 -0.729) 3.664 7.221 ( 0.696 -1.434 0.013) 1.594 7.532 ( 3.151 9.370 -1.476) 9.995 8.021 ( 5.247 3.200 3.575) 7.110 ======================= Grid point 487 (96/112) ======================= q-point: ( 0.25 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 1.304 3.743 2.664) 4.775 1.439 ( -3.573 10.495 8.580) 14.019 1.670 ( 2.646 1.426 -1.817) 3.512 2.226 ( 8.681 0.056 -10.300) 13.471 2.747 ( 0.476 -0.787 4.279) 4.377 2.822 ( 2.081 4.677 -4.208) 6.626 2.953 ( 1.884 2.663 2.065) 3.861 3.248 ( 6.224 3.833 -1.103) 7.393 3.612 ( 4.142 3.995 2.293) 6.195 5.922 ( -5.375 -4.246 0.220) 6.853 6.111 ( -5.794 -9.140 0.358) 10.827 6.592 ( -4.306 -1.354 -0.311) 4.525 7.208 ( -0.467 -1.218 -0.317) 1.342 7.628 ( -0.809 5.687 -1.623) 5.969 8.148 ( 6.685 -0.061 4.395) 8.000 ======================= Grid point 488 (97/112) ======================= q-point: ( 0.33 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 0.373 4.650 -0.322) 4.676 1.472 ( -4.304 9.825 5.372) 11.996 1.748 ( 3.489 2.130 0.280) 4.097 2.365 ( 6.118 -0.446 -7.110) 9.390 2.730 ( 0.794 -2.931 5.033) 5.878 2.866 ( -0.870 0.635 -9.368) 9.429 2.955 ( -2.913 3.146 2.773) 5.106 3.436 ( 8.301 5.204 0.770) 9.827 3.736 ( 4.427 2.509 2.737) 5.778 5.797 ( -3.827 -2.677 0.573) 4.706 5.964 ( -2.412 -5.886 0.224) 6.365 6.505 ( -3.907 -0.484 0.360) 3.953 7.182 ( -1.570 -0.104 -0.824) 1.776 7.641 ( -1.985 2.606 -1.035) 3.435 8.250 ( 5.791 -2.327 4.249) 7.550 ======================= Grid point 489 (98/112) ======================= q-point: ( 0.42 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( -0.675 4.389 -2.948) 5.330 1.500 ( -3.612 9.838 0.355) 10.486 1.821 ( 1.799 2.029 0.977) 2.882 2.411 ( 0.682 -3.038 0.291) 3.128 2.732 ( 2.902 -3.171 0.730) 4.360 2.811 ( -3.341 -1.674 -3.398) 5.051 2.962 ( -1.945 6.069 -1.002) 6.452 3.609 ( 4.675 3.005 0.932) 5.635 3.797 ( 1.518 -0.470 1.372) 2.099 5.739 ( -0.642 -1.052 0.592) 1.367 5.890 ( -0.253 -3.759 0.248) 3.776 6.452 ( -1.987 0.775 0.737) 2.256 7.157 ( -1.637 1.144 -0.863) 2.175 7.627 ( -1.463 1.315 -0.327) 1.994 8.305 ( 3.981 -3.976 3.849) 6.817 ======================= Grid point 490 (99/112) ======================= q-point: (-0.50 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( -0.601 3.227 -5.499) 6.404 1.549 ( -2.744 10.287 -4.593) 11.595 1.843 ( -1.155 0.254 -1.085) 1.605 2.339 ( -2.992 -5.630 6.571) 9.155 2.703 ( -3.775 -0.043 6.323) 7.364 2.796 ( 3.377 -2.031 -4.844) 6.245 2.990 ( -1.715 4.771 -2.578) 5.688 3.609 ( -4.720 -2.453 0.907) 5.396 3.819 ( 1.351 -0.866 -0.737) 1.766 5.742 ( 1.452 0.032 0.299) 1.483 5.886 ( 3.101 -1.692 0.605) 3.584 6.453 ( 0.492 2.106 0.576) 2.238 7.152 ( -0.546 1.811 -0.412) 1.936 7.622 ( -0.934 1.807 0.237) 2.048 8.311 ( 1.966 -5.239 3.273) 6.483 ======================= Grid point 491 (100/112) ======================= q-point: (-0.42 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( -0.486 0.866 -8.559) 8.617 1.601 ( -3.624 9.512 -7.780) 12.812 1.776 ( -4.238 -2.587 -2.185) 5.425 2.203 ( -5.088 -6.127 8.644) 11.753 2.666 ( -1.498 2.569 10.611) 11.020 2.827 ( 1.698 -1.503 -4.292) 4.855 2.989 ( -2.734 2.544 -0.782) 3.815 3.445 ( -8.242 -4.493 -0.098) 9.387 3.786 ( -3.057 -2.888 -2.157) 4.727 5.799 ( 4.054 1.743 0.432) 4.434 5.961 ( 6.408 -0.590 0.507) 6.455 6.508 ( 2.391 2.966 0.103) 3.811 7.173 ( 0.914 1.365 0.011) 1.643 7.626 ( -1.851 3.164 0.603) 3.715 8.267 ( -0.259 -6.152 2.485) 6.640 ======================= Grid point 492 (101/112) ======================= q-point: (-0.33 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( -3.564 -3.159 -7.329) 8.740 1.571 ( -6.803 3.147 -4.910) 8.961 1.715 ( -0.847 1.032 -4.982) 5.158 2.043 ( -5.602 -4.573 6.906) 10.000 2.659 ( -4.669 2.980 9.224) 10.759 2.826 ( 0.359 -1.484 -0.883) 1.764 2.950 ( -3.454 1.175 1.757) 4.050 3.247 ( -8.207 -4.051 -0.705) 9.180 3.671 ( -5.016 -3.402 -3.256) 6.880 5.918 ( 6.238 2.525 0.633) 6.759 6.111 ( 10.669 0.579 0.308) 10.689 6.591 ( 3.097 2.933 -0.210) 4.270 7.205 ( 1.753 -0.146 -0.050) 1.760 7.607 ( -4.873 4.078 0.647) 6.388 8.174 ( -2.735 -6.283 1.646) 7.047 ======================= Grid point 493 (102/112) ======================= q-point: (-0.25 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( -5.198 -3.319 3.012) 6.864 1.461 ( -6.895 -0.995 -2.517) 7.407 1.709 ( 1.014 -3.658 -1.657) 4.142 1.948 ( -3.545 2.962 -3.769) 5.962 2.526 ( -12.091 2.393 9.057) 15.295 2.819 ( -0.218 -1.375 1.606) 2.125 2.864 ( -6.438 -1.848 -2.652) 7.204 3.087 ( -6.291 -0.672 1.419) 6.484 3.582 ( -0.929 -1.564 -2.448) 3.050 6.062 ( 7.207 1.658 0.432) 7.407 6.367 ( 16.094 1.969 0.676) 16.229 6.672 ( 2.907 2.008 -0.207) 3.539 7.225 ( 1.289 -1.754 -0.428) 2.218 7.518 ( -9.487 3.130 0.038) 9.990 8.043 ( -5.309 -4.626 1.280) 7.157 ======================= Grid point 498 (103/112) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 0.357 6.346 -1.457) 6.520 1.586 ( 2.116 8.255 -0.147) 8.524 1.680 ( -2.564 3.939 4.191) 6.297 2.063 ( 7.778 0.129 -8.197) 11.301 2.724 ( 3.533 1.586 6.360) 7.446 2.811 ( 1.512 1.503 0.051) 2.133 2.960 ( 2.166 4.873 0.416) 5.349 3.202 ( 3.630 5.727 -0.607) 6.807 3.614 ( 0.840 4.851 -1.032) 5.030 5.950 ( -2.993 -5.491 0.397) 6.266 6.111 ( -6.305 -10.839 0.327) 12.543 6.627 ( -1.574 -2.881 -0.518) 3.324 7.200 ( -0.251 -0.647 -0.299) 0.755 7.684 ( 3.584 4.701 -0.130) 5.913 8.074 ( 0.119 2.169 2.929) 3.647 ======================= Grid point 499 (104/112) ======================= q-point: ( 0.25 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 0.408 7.182 -1.964) 7.457 1.678 ( -4.730 10.729 6.578) 13.445 1.708 ( 3.424 3.027 -1.093) 4.699 2.222 ( 8.876 0.145 -8.311) 12.161 2.702 ( -1.372 -3.255 6.623) 7.506 2.866 ( 1.101 -0.851 -6.101) 6.257 3.030 ( -0.154 4.852 1.355) 5.040 3.357 ( 6.481 6.516 0.485) 9.203 3.700 ( 2.779 4.003 1.131) 5.003 5.839 ( -3.960 -3.566 0.400) 5.344 5.933 ( -2.658 -7.635 0.363) 8.093 6.560 ( -2.894 -1.789 -0.199) 3.408 7.196 ( -0.022 0.129 -0.615) 0.629 7.733 ( -2.744 3.978 -0.114) 4.834 8.110 ( 4.490 -3.169 3.779) 6.669 ======================= Grid point 500 (105/112) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( -1.426 7.429 -2.126) 7.858 1.697 ( -4.456 9.762 3.441) 11.269 1.806 ( 2.714 3.870 0.185) 4.730 2.348 ( 4.015 -0.324 -4.763) 6.238 2.652 ( 1.111 -4.037 3.584) 5.511 2.833 ( -1.709 -3.162 -5.891) 6.901 3.069 ( -1.822 6.501 0.814) 6.800 3.543 ( 6.619 4.941 0.921) 8.311 3.766 ( 1.500 0.320 1.632) 2.239 5.749 ( -2.359 -1.942 0.461) 3.090 5.844 ( -0.180 -5.429 0.307) 5.440 6.498 ( -2.442 -0.356 0.306) 2.486 7.198 ( -0.869 1.701 -0.877) 2.102 7.699 ( -4.048 2.917 0.466) 5.012 8.157 ( 5.721 -6.283 3.669) 9.256 ======================= Grid point 501 (106/112) ======================= q-point: ( 0.42 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( -3.164 6.504 -2.775) 7.747 1.728 ( -3.497 10.128 -0.849) 10.748 1.865 ( -0.050 1.785 -0.145) 1.792 2.337 ( -2.622 -2.691 2.700) 4.627 2.684 ( 4.929 -1.253 -3.189) 6.002 2.758 ( -2.294 -3.691 -0.604) 4.388 3.094 ( -2.957 6.159 -0.432) 6.846 3.647 ( -0.419 0.421 1.088) 1.239 3.775 ( 1.702 -1.260 0.498) 2.175 5.719 ( 0.473 -0.713 0.352) 0.926 5.811 ( 1.936 -3.539 0.431) 4.057 6.473 ( -0.589 1.067 0.514) 1.323 7.198 ( -1.671 2.522 -0.717) 3.110 7.673 ( -2.024 3.294 0.868) 3.963 8.178 ( 4.714 -7.827 3.358) 9.734 ======================= Grid point 503 (107/112) ======================= q-point: (-0.50 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( -3.761 4.238 -4.512) 7.243 1.774 ( -3.121 9.167 -3.887) 10.435 1.824 ( -4.060 -2.260 -1.335) 4.834 2.238 ( -4.976 -2.492 4.825) 7.366 2.695 ( -0.430 -2.414 5.731) 6.233 2.768 ( 3.861 0.795 -5.155) 6.490 3.085 ( -3.946 3.999 -0.556) 5.645 3.545 ( -7.218 -3.200 0.679) 7.924 3.789 ( -0.021 -1.747 -0.642) 1.861 5.750 ( 2.873 0.925 0.385) 3.042 5.842 ( 4.765 -2.396 0.475) 5.355 6.499 ( 1.572 1.875 0.251) 2.459 7.193 ( -1.251 1.721 -0.330) 2.153 7.694 ( -0.877 5.071 1.013) 5.245 8.164 ( 3.003 -8.176 2.938) 9.192 ======================= Grid point 504 (108/112) ======================= q-point: (-0.42 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -4.899 -0.210 -6.008) 7.755 1.706 ( -5.598 -1.368 -1.062) 5.860 1.778 ( -4.221 2.261 -1.356) 4.977 2.115 ( -6.003 -0.046 0.478) 6.022 2.703 ( 1.989 0.237 8.695) 8.923 2.823 ( 0.379 1.748 -4.014) 4.395 3.038 ( -4.372 1.637 0.465) 4.691 3.363 ( -8.786 -2.813 -0.021) 9.225 3.725 ( -4.231 -2.536 -1.254) 5.090 5.838 ( 4.974 1.664 0.562) 5.275 5.934 ( 8.014 -1.468 0.263) 8.151 6.560 ( 2.970 1.569 -0.211) 3.365 7.192 ( -0.067 0.466 -0.194) 0.509 7.724 ( -2.390 4.962 0.850) 5.573 8.121 ( 0.871 -6.224 2.606) 6.804 ======================= Grid point 512 (109/112) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( 2.660 6.028 -3.071) 7.270 1.767 ( 0.391 3.855 1.256) 4.073 1.858 ( 0.437 4.174 0.643) 4.245 2.265 ( 7.180 4.441 -3.772) 9.247 2.634 ( -3.379 -2.446 4.675) 6.265 2.808 ( -0.094 -4.340 -4.817) 6.485 3.130 ( 2.120 4.368 0.452) 4.876 3.503 ( 3.991 7.130 0.856) 8.216 3.760 ( 0.036 1.476 0.476) 1.551 5.774 ( -1.600 -2.901 0.482) 3.348 5.802 ( -2.729 -4.667 0.289) 5.414 6.520 ( -1.111 -1.913 0.090) 2.214 7.213 ( 1.028 1.400 -0.584) 1.833 7.781 ( 0.531 0.488 1.109) 1.323 8.041 ( -1.961 -2.787 3.208) 4.680 ======================= Grid point 513 (110/112) ======================= q-point: ( 0.33 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( -1.772 7.937 -1.617) 8.291 1.809 ( 1.198 1.943 2.320) 3.255 1.889 ( -0.304 1.497 -0.362) 1.570 2.401 ( -0.995 6.192 -2.215) 6.651 2.583 ( 2.915 -2.206 -0.224) 3.663 2.735 ( -1.374 -6.401 -3.447) 7.399 3.194 ( -0.752 4.919 0.212) 4.981 3.635 ( 3.389 3.778 1.057) 5.184 3.751 ( -0.711 -1.689 1.089) 2.132 5.717 ( -1.427 -1.106 0.300) 1.830 5.749 ( 0.802 -3.414 0.367) 3.526 6.489 ( -0.712 -0.395 0.410) 0.912 7.245 ( -0.187 2.334 -0.842) 2.489 7.766 ( -3.497 3.728 1.691) 5.384 8.007 ( 3.833 -7.543 3.111) 9.015 ======================= Grid point 514 (111/112) ======================= q-point: (-0.58 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( -5.670 5.234 -1.604) 7.882 1.838 ( -0.438 -1.560 -0.284) 1.645 1.879 ( -0.938 1.388 0.665) 1.803 2.365 ( -7.426 5.050 0.117) 8.981 2.632 ( 1.209 -5.697 -2.937) 6.522 2.701 ( 5.428 0.491 -1.303) 5.604 3.196 ( -3.642 2.957 0.037) 4.691 3.634 ( -4.915 -0.967 1.137) 5.137 3.756 ( 2.252 -0.576 0.601) 2.402 5.717 ( 1.662 0.650 0.332) 1.815 5.749 ( 2.533 -2.349 0.365) 3.474 6.490 ( 0.702 0.416 0.410) 0.913 7.243 ( -2.063 1.407 -0.726) 2.601 7.766 ( -1.558 4.909 1.756) 5.442 8.009 ( 4.760 -7.143 2.982) 9.087 ======================= Grid point 525 (112/112) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 8.55e-05 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( -2.588 -5.175 -0.003) 5.786 1.770 ( 2.588 5.175 -0.003) 5.786 1.890 ( -0.000 -0.000 1.117) 1.117 2.561 ( 0.000 -0.000 0.439) 0.439 2.573 ( -0.890 -1.779 -3.582) 4.097 2.573 ( 0.890 1.779 -3.582) 4.097 3.250 ( -0.000 -0.000 0.070) 0.070 3.702 ( -1.276 -2.551 1.134) 3.069 3.702 ( 1.276 2.551 1.134) 3.069 5.709 ( -0.238 -0.476 0.301) 0.612 5.709 ( 0.238 0.476 0.301) 0.612 6.485 ( -0.000 -0.000 0.498) 0.498 7.274 ( -0.000 -0.000 -0.906) 0.906 7.864 ( -2.630 -5.259 2.543) 6.406 7.864 ( 2.630 5.259 2.543) 6.406 =================== 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 3/15120 10.0 616.461 616.461 846.743 -0.000 -0.000 0.000 3/15120 20.0 101.722 101.722 146.520 -0.000 -0.000 0.000 3/15120 30.0 45.397 45.397 63.993 -0.000 -0.000 0.000 3/15120 40.0 29.836 29.836 41.942 -0.000 -0.000 0.000 3/15120 50.0 22.546 22.546 31.637 -0.000 -0.000 0.000 3/15120 60.0 18.186 18.186 25.438 -0.000 -0.000 0.000 3/15120 70.0 15.252 15.252 21.247 -0.000 -0.000 0.000 3/15120 80.0 13.140 13.140 18.225 -0.000 -0.000 0.000 3/15120 90.0 11.548 11.548 15.949 -0.000 -0.000 0.000 3/15120 100.0 10.308 10.308 14.178 -0.000 -0.000 0.000 3/15120 110.0 9.314 9.314 12.764 -0.000 -0.000 0.000 3/15120 120.0 8.500 8.500 11.610 -0.000 -0.000 0.000 3/15120 130.0 7.821 7.821 10.650 -0.000 -0.000 0.000 3/15120 140.0 7.246 7.246 9.840 -0.000 -0.000 0.000 3/15120 150.0 6.752 6.752 9.147 -0.000 -0.000 0.000 3/15120 160.0 6.323 6.323 8.547 -0.000 -0.000 0.000 3/15120 170.0 5.946 5.946 8.023 -0.000 -0.000 0.000 3/15120 180.0 5.614 5.614 7.560 -0.000 -0.000 0.000 3/15120 190.0 5.317 5.317 7.149 -0.000 -0.000 0.000 3/15120 200.0 5.051 5.051 6.782 -0.000 -0.000 0.000 3/15120 210.0 4.811 4.811 6.451 -0.000 -0.000 0.000 3/15120 220.0 4.593 4.593 6.151 -0.000 -0.000 0.000 3/15120 230.0 4.394 4.394 5.879 -0.000 -0.000 0.000 3/15120 240.0 4.212 4.212 5.630 -0.000 -0.000 0.000 3/15120 250.0 4.045 4.045 5.401 -0.000 -0.000 0.000 3/15120 260.0 3.891 3.891 5.191 -0.000 -0.000 0.000 3/15120 270.0 3.748 3.748 4.997 -0.000 -0.000 0.000 3/15120 280.0 3.616 3.616 4.817 -0.000 -0.000 0.000 3/15120 290.0 3.492 3.492 4.649 -0.000 -0.000 0.000 3/15120 300.0 3.377 3.377 4.493 -0.000 -0.000 0.000 3/15120 310.0 3.270 3.270 4.348 -0.000 -0.000 0.000 3/15120 320.0 3.169 3.169 4.211 -0.000 -0.000 0.000 3/15120 330.0 3.074 3.074 4.083 -0.000 -0.000 0.000 3/15120 340.0 2.985 2.985 3.963 -0.000 -0.000 0.000 3/15120 350.0 2.901 2.901 3.849 -0.000 -0.000 0.000 3/15120 360.0 2.821 2.821 3.742 -0.000 -0.000 0.000 3/15120 370.0 2.746 2.746 3.641 -0.000 -0.000 0.000 3/15120 380.0 2.675 2.675 3.545 -0.000 -0.000 0.000 3/15120 390.0 2.607 2.607 3.454 -0.000 -0.000 0.000 3/15120 400.0 2.543 2.543 3.368 -0.000 -0.000 0.000 3/15120 410.0 2.482 2.482 3.286 -0.000 -0.000 0.000 3/15120 420.0 2.423 2.423 3.207 -0.000 -0.000 0.000 3/15120 430.0 2.368 2.368 3.133 -0.000 -0.000 0.000 3/15120 440.0 2.315 2.315 3.062 -0.000 -0.000 0.000 3/15120 450.0 2.264 2.264 2.994 -0.000 -0.000 0.000 3/15120 460.0 2.216 2.216 2.929 -0.000 -0.000 0.000 3/15120 470.0 2.169 2.169 2.867 -0.000 -0.000 0.000 3/15120 480.0 2.125 2.125 2.807 -0.000 -0.000 0.000 3/15120 490.0 2.082 2.082 2.750 -0.000 -0.000 0.000 3/15120 500.0 2.041 2.041 2.695 -0.000 -0.000 0.000 3/15120 510.0 2.001 2.001 2.643 -0.000 -0.000 0.000 3/15120 520.0 1.963 1.963 2.592 -0.000 -0.000 0.000 3/15120 530.0 1.927 1.927 2.543 -0.000 -0.000 0.000 3/15120 540.0 1.892 1.892 2.496 -0.000 -0.000 0.000 3/15120 550.0 1.858 1.858 2.451 -0.000 -0.000 0.000 3/15120 560.0 1.825 1.825 2.407 -0.000 -0.000 0.000 3/15120 570.0 1.793 1.793 2.365 -0.000 -0.000 0.000 3/15120 580.0 1.763 1.763 2.325 -0.000 -0.000 0.000 3/15120 590.0 1.733 1.733 2.286 -0.000 -0.000 0.000 3/15120 600.0 1.705 1.705 2.248 -0.000 -0.000 0.000 3/15120 610.0 1.677 1.677 2.211 -0.000 -0.000 0.000 3/15120 620.0 1.650 1.650 2.175 -0.000 -0.000 0.000 3/15120 630.0 1.625 1.625 2.141 -0.000 -0.000 0.000 3/15120 640.0 1.600 1.600 2.108 -0.000 -0.000 0.000 3/15120 650.0 1.575 1.575 2.075 -0.000 -0.000 0.000 3/15120 660.0 1.552 1.552 2.044 -0.000 -0.000 0.000 3/15120 670.0 1.529 1.529 2.014 -0.000 -0.000 0.000 3/15120 680.0 1.507 1.507 1.984 -0.000 -0.000 0.000 3/15120 690.0 1.485 1.485 1.956 -0.000 -0.000 0.000 3/15120 700.0 1.464 1.464 1.928 -0.000 -0.000 0.000 3/15120 710.0 1.444 1.444 1.901 -0.000 -0.000 0.000 3/15120 720.0 1.424 1.424 1.874 -0.000 -0.000 0.000 3/15120 730.0 1.405 1.405 1.849 -0.000 -0.000 0.000 3/15120 740.0 1.386 1.386 1.824 -0.000 -0.000 0.000 3/15120 750.0 1.368 1.368 1.800 -0.000 -0.000 0.000 3/15120 760.0 1.350 1.350 1.776 -0.000 -0.000 0.000 3/15120 770.0 1.332 1.332 1.753 -0.000 -0.000 0.000 3/15120 780.0 1.316 1.316 1.731 -0.000 -0.000 0.000 3/15120 790.0 1.299 1.299 1.709 -0.000 -0.000 0.000 3/15120 800.0 1.283 1.283 1.688 -0.000 -0.000 0.000 3/15120 810.0 1.267 1.267 1.667 -0.000 -0.000 0.000 3/15120 820.0 1.252 1.252 1.647 -0.000 -0.000 0.000 3/15120 830.0 1.237 1.237 1.627 -0.000 -0.000 0.000 3/15120 840.0 1.223 1.223 1.608 -0.000 -0.000 0.000 3/15120 850.0 1.208 1.208 1.589 -0.000 -0.000 0.000 3/15120 860.0 1.195 1.195 1.571 -0.000 -0.000 0.000 3/15120 870.0 1.181 1.181 1.553 -0.000 -0.000 0.000 3/15120 880.0 1.168 1.168 1.535 -0.000 -0.000 0.000 3/15120 890.0 1.155 1.155 1.518 -0.000 -0.000 0.000 3/15120 900.0 1.142 1.142 1.501 -0.000 -0.000 0.000 3/15120 910.0 1.130 1.130 1.485 -0.000 -0.000 0.000 3/15120 920.0 1.117 1.117 1.469 -0.000 -0.000 0.000 3/15120 930.0 1.106 1.106 1.453 -0.000 -0.000 0.000 3/15120 940.0 1.094 1.094 1.437 -0.000 -0.000 0.000 3/15120 950.0 1.082 1.082 1.422 -0.000 -0.000 0.000 3/15120 960.0 1.071 1.071 1.408 -0.000 -0.000 0.000 3/15120 970.0 1.060 1.060 1.393 -0.000 -0.000 0.000 3/15120 980.0 1.050 1.050 1.379 -0.000 -0.000 0.000 3/15120 990.0 1.039 1.039 1.365 -0.000 -0.000 0.000 3/15120 1000.0 1.029 1.029 1.352 -0.000 -0.000 0.000 3/15120 Thermal conductivity related properties were written into "kappa-m12127.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:49:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|