----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:23:03]------------------------- 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 4.644564378877492 0.000000000000000 0.000000000000000 b -2.322282189438746 4.022310741620200 0.000000000000000 c 0.000000000000000 0.000000000000000 7.448538240000000 Atomic positions (fractional): *1 Mg 0.66666666666667 0.33333333333333 0.36803738653771 24.305 2 Mg 0.33333333333333 0.66666666666667 0.63196261346229 24.305 *3 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 *4 Sb 0.33333333333333 0.66666666666667 0.24092346199454 121.760 5 Sb 0.66666666666667 0.33333333333333 0.75907653800546 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.644564378877492 0.000000000000000 0.000000000000000 b -2.322282189438746 4.022310741620200 0.000000000000000 c 0.000000000000000 0.000000000000000 7.448538240000000 Atomic positions (fractional): *1 Mg 0.66666666666667 0.33333333333333 0.36803738653771 24.305 > 1 2 Mg 0.33333333333333 0.66666666666667 0.63196261346229 24.305 > 2 *3 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 3 *4 Sb 0.33333333333333 0.66666666666667 0.24092346199454 121.760 > 4 5 Sb 0.66666666666667 0.33333333333333 0.75907653800546 121.760 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.933693136632476 0.000000000000000 0.000000000000000 b -6.966846568316238 12.066932224860601 0.000000000000000 c 0.000000000000000 0.000000000000000 14.897076480000001 Atomic positions (fractional): *1 Mg 0.22222222222222 0.11111111111111 0.18401869326886 24.305 > 1 2 Mg 0.55555555555556 0.11111111111111 0.18401869326886 24.305 > 1 3 Mg 0.88888888888889 0.11111111111111 0.18401869326886 24.305 > 1 4 Mg 0.22222222222222 0.44444444444444 0.18401869326886 24.305 > 1 5 Mg 0.55555555555556 0.44444444444444 0.18401869326886 24.305 > 1 6 Mg 0.88888888888889 0.44444444444444 0.18401869326886 24.305 > 1 7 Mg 0.22222222222222 0.77777777777778 0.18401869326886 24.305 > 1 8 Mg 0.55555555555556 0.77777777777778 0.18401869326886 24.305 > 1 9 Mg 0.88888888888889 0.77777777777778 0.18401869326886 24.305 > 1 10 Mg 0.22222222222222 0.11111111111111 0.68401869326886 24.305 > 1 11 Mg 0.55555555555556 0.11111111111111 0.68401869326886 24.305 > 1 12 Mg 0.88888888888889 0.11111111111111 0.68401869326886 24.305 > 1 13 Mg 0.22222222222222 0.44444444444444 0.68401869326886 24.305 > 1 14 Mg 0.55555555555556 0.44444444444444 0.68401869326886 24.305 > 1 15 Mg 0.88888888888889 0.44444444444444 0.68401869326886 24.305 > 1 16 Mg 0.22222222222222 0.77777777777778 0.68401869326886 24.305 > 1 17 Mg 0.55555555555556 0.77777777777778 0.68401869326886 24.305 > 1 18 Mg 0.88888888888889 0.77777777777778 0.68401869326886 24.305 > 1 19 Mg 0.11111111111111 0.22222222222222 0.31598130673114 24.305 > 2 20 Mg 0.44444444444444 0.22222222222222 0.31598130673114 24.305 > 2 21 Mg 0.77777777777778 0.22222222222222 0.31598130673114 24.305 > 2 22 Mg 0.11111111111111 0.55555555555556 0.31598130673114 24.305 > 2 23 Mg 0.44444444444444 0.55555555555556 0.31598130673114 24.305 > 2 24 Mg 0.77777777777778 0.55555555555556 0.31598130673114 24.305 > 2 25 Mg 0.11111111111111 0.88888888888889 0.31598130673114 24.305 > 2 26 Mg 0.44444444444444 0.88888888888889 0.31598130673114 24.305 > 2 27 Mg 0.77777777777778 0.88888888888889 0.31598130673114 24.305 > 2 28 Mg 0.11111111111111 0.22222222222222 0.81598130673114 24.305 > 2 29 Mg 0.44444444444444 0.22222222222222 0.81598130673114 24.305 > 2 30 Mg 0.77777777777778 0.22222222222222 0.81598130673114 24.305 > 2 31 Mg 0.11111111111111 0.55555555555556 0.81598130673114 24.305 > 2 32 Mg 0.44444444444444 0.55555555555556 0.81598130673114 24.305 > 2 33 Mg 0.77777777777778 0.55555555555556 0.81598130673114 24.305 > 2 34 Mg 0.11111111111111 0.88888888888889 0.81598130673114 24.305 > 2 35 Mg 0.44444444444444 0.88888888888889 0.81598130673114 24.305 > 2 36 Mg 0.77777777777778 0.88888888888889 0.81598130673114 24.305 > 2 *37 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 3 38 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 3 39 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 3 40 Ca 0.00000000000000 0.33333333333333 0.00000000000000 40.078 > 3 41 Ca 0.33333333333333 0.33333333333333 0.00000000000000 40.078 > 3 42 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 3 43 Ca 0.00000000000000 0.66666666666667 0.00000000000000 40.078 > 3 44 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 > 3 45 Ca 0.66666666666667 0.66666666666667 0.00000000000000 40.078 > 3 46 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 3 47 Ca 0.33333333333333 0.00000000000000 0.50000000000000 40.078 > 3 48 Ca 0.66666666666667 0.00000000000000 0.50000000000000 40.078 > 3 49 Ca 0.00000000000000 0.33333333333333 0.50000000000000 40.078 > 3 50 Ca 0.33333333333333 0.33333333333333 0.50000000000000 40.078 > 3 51 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 3 52 Ca 0.00000000000000 0.66666666666667 0.50000000000000 40.078 > 3 53 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 3 54 Ca 0.66666666666667 0.66666666666667 0.50000000000000 40.078 > 3 *55 Sb 0.11111111111111 0.22222222222222 0.12046173099727 121.760 > 4 56 Sb 0.44444444444444 0.22222222222222 0.12046173099727 121.760 > 4 57 Sb 0.77777777777778 0.22222222222222 0.12046173099727 121.760 > 4 58 Sb 0.11111111111111 0.55555555555556 0.12046173099727 121.760 > 4 59 Sb 0.44444444444444 0.55555555555556 0.12046173099727 121.760 > 4 60 Sb 0.77777777777778 0.55555555555556 0.12046173099727 121.760 > 4 61 Sb 0.11111111111111 0.88888888888889 0.12046173099727 121.760 > 4 62 Sb 0.44444444444444 0.88888888888889 0.12046173099727 121.760 > 4 63 Sb 0.77777777777778 0.88888888888889 0.12046173099727 121.760 > 4 64 Sb 0.11111111111111 0.22222222222222 0.62046173099727 121.760 > 4 65 Sb 0.44444444444444 0.22222222222222 0.62046173099727 121.760 > 4 66 Sb 0.77777777777778 0.22222222222222 0.62046173099727 121.760 > 4 67 Sb 0.11111111111111 0.55555555555556 0.62046173099727 121.760 > 4 68 Sb 0.44444444444444 0.55555555555556 0.62046173099727 121.760 > 4 69 Sb 0.77777777777778 0.55555555555556 0.62046173099727 121.760 > 4 70 Sb 0.11111111111111 0.88888888888889 0.62046173099727 121.760 > 4 71 Sb 0.44444444444444 0.88888888888889 0.62046173099727 121.760 > 4 72 Sb 0.77777777777778 0.88888888888889 0.62046173099727 121.760 > 4 73 Sb 0.22222222222222 0.11111111111111 0.37953826900273 121.760 > 5 74 Sb 0.55555555555556 0.11111111111111 0.37953826900273 121.760 > 5 75 Sb 0.88888888888889 0.11111111111111 0.37953826900273 121.760 > 5 76 Sb 0.22222222222222 0.44444444444444 0.37953826900273 121.760 > 5 77 Sb 0.55555555555556 0.44444444444444 0.37953826900273 121.760 > 5 78 Sb 0.88888888888889 0.44444444444444 0.37953826900273 121.760 > 5 79 Sb 0.22222222222222 0.77777777777778 0.37953826900273 121.760 > 5 80 Sb 0.55555555555556 0.77777777777778 0.37953826900273 121.760 > 5 81 Sb 0.88888888888889 0.77777777777778 0.37953826900273 121.760 > 5 82 Sb 0.22222222222222 0.11111111111111 0.87953826900273 121.760 > 5 83 Sb 0.55555555555556 0.11111111111111 0.87953826900273 121.760 > 5 84 Sb 0.88888888888889 0.11111111111111 0.87953826900273 121.760 > 5 85 Sb 0.22222222222222 0.44444444444444 0.87953826900273 121.760 > 5 86 Sb 0.55555555555556 0.44444444444444 0.87953826900273 121.760 > 5 87 Sb 0.88888888888889 0.44444444444444 0.87953826900273 121.760 > 5 88 Sb 0.22222222222222 0.77777777777778 0.87953826900273 121.760 > 5 89 Sb 0.55555555555556 0.77777777777778 0.87953826900273 121.760 > 5 90 Sb 0.88888888888889 0.77777777777778 0.87953826900273 121.760 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.6387237 -0.0000000 0.0000000 0.0000000 12.6387237 0.0000000 0.0000000 0.0000000 12.0849357 -------------------------- Born effective charges -------------------------- 1 Mg 1.9460587 -0.0000000 0.0000000 0.0000000 1.9460587 0.0000000 0.0000000 0.0000000 1.8132056 2 Mg 1.9460587 -0.0000000 0.0000000 0.0000000 1.9460587 0.0000000 0.0000000 0.0000000 1.8132056 3 Ca 2.6616087 -0.0000000 0.0000000 0.0000000 2.6616087 0.0000000 0.0000000 0.0000000 2.6118331 4 Sb -3.2768630 0.0000000 0.0000000 0.0000000 -3.2768630 0.0000000 0.0000000 0.0000000 -3.1191221 5 Sb -3.2768630 0.0000000 0.0000000 0.0000000 -3.2768630 0.0000000 0.0000000 0.0000000 -3.1191221 ---------------------------------------------------------------------------- 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: 198 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): 0.006 Solver_block: 80 / 80 - Time: 0.139 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.175 --------------------------------- 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: 198 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 23:23:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:23:07]------------------------- 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 4.644564378877492 0.000000000000000 0.000000000000000 b -2.322282189438746 4.022310741620200 0.000000000000000 c 0.000000000000000 0.000000000000000 7.448538240000000 Atomic positions (fractional): 1 Mg 0.66666666666667 0.33333333333333 0.36803738653771 24.305 2 Mg 0.33333333333333 0.66666666666667 0.63196261346229 24.305 3 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 4 Sb 0.33333333333333 0.66666666666667 0.24092346199454 121.760 5 Sb 0.66666666666667 0.33333333333333 0.75907653800546 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.933693136632476 0.000000000000000 0.000000000000000 b -6.966846568316238 12.066932224860601 0.000000000000000 c 0.000000000000000 0.000000000000000 14.897076480000001 Atomic positions (fractional): 1 Mg 0.22222222222222 0.11111111111111 0.18401869326886 24.305 > 1 2 Mg 0.55555555555556 0.11111111111111 0.18401869326886 24.305 > 1 3 Mg 0.88888888888889 0.11111111111111 0.18401869326886 24.305 > 1 4 Mg 0.22222222222222 0.44444444444444 0.18401869326886 24.305 > 1 5 Mg 0.55555555555556 0.44444444444444 0.18401869326886 24.305 > 1 6 Mg 0.88888888888889 0.44444444444444 0.18401869326886 24.305 > 1 7 Mg 0.22222222222222 0.77777777777778 0.18401869326886 24.305 > 1 8 Mg 0.55555555555556 0.77777777777778 0.18401869326886 24.305 > 1 9 Mg 0.88888888888889 0.77777777777778 0.18401869326886 24.305 > 1 10 Mg 0.22222222222222 0.11111111111111 0.68401869326886 24.305 > 1 11 Mg 0.55555555555556 0.11111111111111 0.68401869326886 24.305 > 1 12 Mg 0.88888888888889 0.11111111111111 0.68401869326886 24.305 > 1 13 Mg 0.22222222222222 0.44444444444444 0.68401869326886 24.305 > 1 14 Mg 0.55555555555556 0.44444444444444 0.68401869326886 24.305 > 1 15 Mg 0.88888888888889 0.44444444444444 0.68401869326886 24.305 > 1 16 Mg 0.22222222222222 0.77777777777778 0.68401869326886 24.305 > 1 17 Mg 0.55555555555556 0.77777777777778 0.68401869326886 24.305 > 1 18 Mg 0.88888888888889 0.77777777777778 0.68401869326886 24.305 > 1 19 Mg 0.11111111111111 0.22222222222222 0.31598130673114 24.305 > 19 20 Mg 0.44444444444444 0.22222222222222 0.31598130673114 24.305 > 19 21 Mg 0.77777777777778 0.22222222222222 0.31598130673114 24.305 > 19 22 Mg 0.11111111111111 0.55555555555556 0.31598130673114 24.305 > 19 23 Mg 0.44444444444444 0.55555555555556 0.31598130673114 24.305 > 19 24 Mg 0.77777777777778 0.55555555555556 0.31598130673114 24.305 > 19 25 Mg 0.11111111111111 0.88888888888889 0.31598130673114 24.305 > 19 26 Mg 0.44444444444444 0.88888888888889 0.31598130673114 24.305 > 19 27 Mg 0.77777777777778 0.88888888888889 0.31598130673114 24.305 > 19 28 Mg 0.11111111111111 0.22222222222222 0.81598130673114 24.305 > 19 29 Mg 0.44444444444444 0.22222222222222 0.81598130673114 24.305 > 19 30 Mg 0.77777777777778 0.22222222222222 0.81598130673114 24.305 > 19 31 Mg 0.11111111111111 0.55555555555556 0.81598130673114 24.305 > 19 32 Mg 0.44444444444444 0.55555555555556 0.81598130673114 24.305 > 19 33 Mg 0.77777777777778 0.55555555555556 0.81598130673114 24.305 > 19 34 Mg 0.11111111111111 0.88888888888889 0.81598130673114 24.305 > 19 35 Mg 0.44444444444444 0.88888888888889 0.81598130673114 24.305 > 19 36 Mg 0.77777777777778 0.88888888888889 0.81598130673114 24.305 > 19 37 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 37 38 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 37 39 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 37 40 Ca 0.00000000000000 0.33333333333333 0.00000000000000 40.078 > 37 41 Ca 0.33333333333333 0.33333333333333 0.00000000000000 40.078 > 37 42 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 37 43 Ca 0.00000000000000 0.66666666666667 0.00000000000000 40.078 > 37 44 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 > 37 45 Ca 0.66666666666667 0.66666666666667 0.00000000000000 40.078 > 37 46 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 37 47 Ca 0.33333333333333 0.00000000000000 0.50000000000000 40.078 > 37 48 Ca 0.66666666666667 0.00000000000000 0.50000000000000 40.078 > 37 49 Ca 0.00000000000000 0.33333333333333 0.50000000000000 40.078 > 37 50 Ca 0.33333333333333 0.33333333333333 0.50000000000000 40.078 > 37 51 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 37 52 Ca 0.00000000000000 0.66666666666667 0.50000000000000 40.078 > 37 53 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 37 54 Ca 0.66666666666667 0.66666666666667 0.50000000000000 40.078 > 37 55 Sb 0.11111111111111 0.22222222222222 0.12046173099727 121.760 > 55 56 Sb 0.44444444444444 0.22222222222222 0.12046173099727 121.760 > 55 57 Sb 0.77777777777778 0.22222222222222 0.12046173099727 121.760 > 55 58 Sb 0.11111111111111 0.55555555555556 0.12046173099727 121.760 > 55 59 Sb 0.44444444444444 0.55555555555556 0.12046173099727 121.760 > 55 60 Sb 0.77777777777778 0.55555555555556 0.12046173099727 121.760 > 55 61 Sb 0.11111111111111 0.88888888888889 0.12046173099727 121.760 > 55 62 Sb 0.44444444444444 0.88888888888889 0.12046173099727 121.760 > 55 63 Sb 0.77777777777778 0.88888888888889 0.12046173099727 121.760 > 55 64 Sb 0.11111111111111 0.22222222222222 0.62046173099727 121.760 > 55 65 Sb 0.44444444444444 0.22222222222222 0.62046173099727 121.760 > 55 66 Sb 0.77777777777778 0.22222222222222 0.62046173099727 121.760 > 55 67 Sb 0.11111111111111 0.55555555555556 0.62046173099727 121.760 > 55 68 Sb 0.44444444444444 0.55555555555556 0.62046173099727 121.760 > 55 69 Sb 0.77777777777778 0.55555555555556 0.62046173099727 121.760 > 55 70 Sb 0.11111111111111 0.88888888888889 0.62046173099727 121.760 > 55 71 Sb 0.44444444444444 0.88888888888889 0.62046173099727 121.760 > 55 72 Sb 0.77777777777778 0.88888888888889 0.62046173099727 121.760 > 55 73 Sb 0.22222222222222 0.11111111111111 0.37953826900273 121.760 > 73 74 Sb 0.55555555555556 0.11111111111111 0.37953826900273 121.760 > 73 75 Sb 0.88888888888889 0.11111111111111 0.37953826900273 121.760 > 73 76 Sb 0.22222222222222 0.44444444444444 0.37953826900273 121.760 > 73 77 Sb 0.55555555555556 0.44444444444444 0.37953826900273 121.760 > 73 78 Sb 0.88888888888889 0.44444444444444 0.37953826900273 121.760 > 73 79 Sb 0.22222222222222 0.77777777777778 0.37953826900273 121.760 > 73 80 Sb 0.55555555555556 0.77777777777778 0.37953826900273 121.760 > 73 81 Sb 0.88888888888889 0.77777777777778 0.37953826900273 121.760 > 73 82 Sb 0.22222222222222 0.11111111111111 0.87953826900273 121.760 > 73 83 Sb 0.55555555555556 0.11111111111111 0.87953826900273 121.760 > 73 84 Sb 0.88888888888889 0.11111111111111 0.87953826900273 121.760 > 73 85 Sb 0.22222222222222 0.44444444444444 0.87953826900273 121.760 > 73 86 Sb 0.55555555555556 0.44444444444444 0.87953826900273 121.760 > 73 87 Sb 0.88888888888889 0.44444444444444 0.87953826900273 121.760 > 73 88 Sb 0.22222222222222 0.77777777777778 0.87953826900273 121.760 > 73 89 Sb 0.55555555555556 0.77777777777778 0.87953826900273 121.760 > 73 90 Sb 0.88888888888889 0.77777777777778 0.87953826900273 121.760 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.6387237 -0.0000000 0.0000000 0.0000000 12.6387237 0.0000000 0.0000000 0.0000000 12.0849357 -------------------------- Born effective charges -------------------------- 1 Mg 1.9460587 -0.0000000 0.0000000 0.0000000 1.9460587 0.0000000 0.0000000 0.0000000 1.8132056 2 Mg 1.9460587 -0.0000000 0.0000000 0.0000000 1.9460587 0.0000000 0.0000000 0.0000000 1.8132056 3 Ca 2.6616087 -0.0000000 0.0000000 0.0000000 2.6616087 0.0000000 0.0000000 0.0000000 2.6118331 4 Sb -3.2768630 0.0000000 0.0000000 0.0000000 -3.2768630 0.0000000 0.0000000 0.0000000 -3.1191221 5 Sb -3.2768630 0.0000000 0.0000000 0.0000000 -3.2768630 0.0000000 0.0000000 0.0000000 -3.1191221 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:23:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:23:12]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.644564378877492 0.000000000000000 0.000000000000000 b -2.322282189438746 4.022310741620200 0.000000000000000 c 0.000000000000000 0.000000000000000 7.448538240000000 Atomic positions (fractional): 1 Mg 0.66666666666667 0.33333333333333 0.36803738653771 24.305 2 Mg 0.33333333333333 0.66666666666667 0.63196261346229 24.305 3 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 4 Sb 0.33333333333333 0.66666666666667 0.24092346199454 121.760 5 Sb 0.66666666666667 0.33333333333333 0.75907653800546 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.933693136632476 0.000000000000000 0.000000000000000 b -6.966846568316238 12.066932224860601 0.000000000000000 c 0.000000000000000 0.000000000000000 14.897076480000001 Atomic positions (fractional): 1 Mg 0.22222222222222 0.11111111111111 0.18401869326886 24.305 > 1 2 Mg 0.55555555555556 0.11111111111111 0.18401869326886 24.305 > 1 3 Mg 0.88888888888889 0.11111111111111 0.18401869326886 24.305 > 1 4 Mg 0.22222222222222 0.44444444444444 0.18401869326886 24.305 > 1 5 Mg 0.55555555555556 0.44444444444444 0.18401869326886 24.305 > 1 6 Mg 0.88888888888889 0.44444444444444 0.18401869326886 24.305 > 1 7 Mg 0.22222222222222 0.77777777777778 0.18401869326886 24.305 > 1 8 Mg 0.55555555555556 0.77777777777778 0.18401869326886 24.305 > 1 9 Mg 0.88888888888889 0.77777777777778 0.18401869326886 24.305 > 1 10 Mg 0.22222222222222 0.11111111111111 0.68401869326886 24.305 > 1 11 Mg 0.55555555555556 0.11111111111111 0.68401869326886 24.305 > 1 12 Mg 0.88888888888889 0.11111111111111 0.68401869326886 24.305 > 1 13 Mg 0.22222222222222 0.44444444444444 0.68401869326886 24.305 > 1 14 Mg 0.55555555555556 0.44444444444444 0.68401869326886 24.305 > 1 15 Mg 0.88888888888889 0.44444444444444 0.68401869326886 24.305 > 1 16 Mg 0.22222222222222 0.77777777777778 0.68401869326886 24.305 > 1 17 Mg 0.55555555555556 0.77777777777778 0.68401869326886 24.305 > 1 18 Mg 0.88888888888889 0.77777777777778 0.68401869326886 24.305 > 1 19 Mg 0.11111111111111 0.22222222222222 0.31598130673114 24.305 > 19 20 Mg 0.44444444444444 0.22222222222222 0.31598130673114 24.305 > 19 21 Mg 0.77777777777778 0.22222222222222 0.31598130673114 24.305 > 19 22 Mg 0.11111111111111 0.55555555555556 0.31598130673114 24.305 > 19 23 Mg 0.44444444444444 0.55555555555556 0.31598130673114 24.305 > 19 24 Mg 0.77777777777778 0.55555555555556 0.31598130673114 24.305 > 19 25 Mg 0.11111111111111 0.88888888888889 0.31598130673114 24.305 > 19 26 Mg 0.44444444444444 0.88888888888889 0.31598130673114 24.305 > 19 27 Mg 0.77777777777778 0.88888888888889 0.31598130673114 24.305 > 19 28 Mg 0.11111111111111 0.22222222222222 0.81598130673114 24.305 > 19 29 Mg 0.44444444444444 0.22222222222222 0.81598130673114 24.305 > 19 30 Mg 0.77777777777778 0.22222222222222 0.81598130673114 24.305 > 19 31 Mg 0.11111111111111 0.55555555555556 0.81598130673114 24.305 > 19 32 Mg 0.44444444444444 0.55555555555556 0.81598130673114 24.305 > 19 33 Mg 0.77777777777778 0.55555555555556 0.81598130673114 24.305 > 19 34 Mg 0.11111111111111 0.88888888888889 0.81598130673114 24.305 > 19 35 Mg 0.44444444444444 0.88888888888889 0.81598130673114 24.305 > 19 36 Mg 0.77777777777778 0.88888888888889 0.81598130673114 24.305 > 19 37 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 37 38 Ca 0.33333333333333 0.00000000000000 0.00000000000000 40.078 > 37 39 Ca 0.66666666666667 0.00000000000000 0.00000000000000 40.078 > 37 40 Ca 0.00000000000000 0.33333333333333 0.00000000000000 40.078 > 37 41 Ca 0.33333333333333 0.33333333333333 0.00000000000000 40.078 > 37 42 Ca 0.66666666666667 0.33333333333333 0.00000000000000 40.078 > 37 43 Ca 0.00000000000000 0.66666666666667 0.00000000000000 40.078 > 37 44 Ca 0.33333333333333 0.66666666666667 0.00000000000000 40.078 > 37 45 Ca 0.66666666666667 0.66666666666667 0.00000000000000 40.078 > 37 46 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 37 47 Ca 0.33333333333333 0.00000000000000 0.50000000000000 40.078 > 37 48 Ca 0.66666666666667 0.00000000000000 0.50000000000000 40.078 > 37 49 Ca 0.00000000000000 0.33333333333333 0.50000000000000 40.078 > 37 50 Ca 0.33333333333333 0.33333333333333 0.50000000000000 40.078 > 37 51 Ca 0.66666666666667 0.33333333333333 0.50000000000000 40.078 > 37 52 Ca 0.00000000000000 0.66666666666667 0.50000000000000 40.078 > 37 53 Ca 0.33333333333333 0.66666666666667 0.50000000000000 40.078 > 37 54 Ca 0.66666666666667 0.66666666666667 0.50000000000000 40.078 > 37 55 Sb 0.11111111111111 0.22222222222222 0.12046173099727 121.760 > 55 56 Sb 0.44444444444444 0.22222222222222 0.12046173099727 121.760 > 55 57 Sb 0.77777777777778 0.22222222222222 0.12046173099727 121.760 > 55 58 Sb 0.11111111111111 0.55555555555556 0.12046173099727 121.760 > 55 59 Sb 0.44444444444444 0.55555555555556 0.12046173099727 121.760 > 55 60 Sb 0.77777777777778 0.55555555555556 0.12046173099727 121.760 > 55 61 Sb 0.11111111111111 0.88888888888889 0.12046173099727 121.760 > 55 62 Sb 0.44444444444444 0.88888888888889 0.12046173099727 121.760 > 55 63 Sb 0.77777777777778 0.88888888888889 0.12046173099727 121.760 > 55 64 Sb 0.11111111111111 0.22222222222222 0.62046173099727 121.760 > 55 65 Sb 0.44444444444444 0.22222222222222 0.62046173099727 121.760 > 55 66 Sb 0.77777777777778 0.22222222222222 0.62046173099727 121.760 > 55 67 Sb 0.11111111111111 0.55555555555556 0.62046173099727 121.760 > 55 68 Sb 0.44444444444444 0.55555555555556 0.62046173099727 121.760 > 55 69 Sb 0.77777777777778 0.55555555555556 0.62046173099727 121.760 > 55 70 Sb 0.11111111111111 0.88888888888889 0.62046173099727 121.760 > 55 71 Sb 0.44444444444444 0.88888888888889 0.62046173099727 121.760 > 55 72 Sb 0.77777777777778 0.88888888888889 0.62046173099727 121.760 > 55 73 Sb 0.22222222222222 0.11111111111111 0.37953826900273 121.760 > 73 74 Sb 0.55555555555556 0.11111111111111 0.37953826900273 121.760 > 73 75 Sb 0.88888888888889 0.11111111111111 0.37953826900273 121.760 > 73 76 Sb 0.22222222222222 0.44444444444444 0.37953826900273 121.760 > 73 77 Sb 0.55555555555556 0.44444444444444 0.37953826900273 121.760 > 73 78 Sb 0.88888888888889 0.44444444444444 0.37953826900273 121.760 > 73 79 Sb 0.22222222222222 0.77777777777778 0.37953826900273 121.760 > 73 80 Sb 0.55555555555556 0.77777777777778 0.37953826900273 121.760 > 73 81 Sb 0.88888888888889 0.77777777777778 0.37953826900273 121.760 > 73 82 Sb 0.22222222222222 0.11111111111111 0.87953826900273 121.760 > 73 83 Sb 0.55555555555556 0.11111111111111 0.87953826900273 121.760 > 73 84 Sb 0.88888888888889 0.11111111111111 0.87953826900273 121.760 > 73 85 Sb 0.22222222222222 0.44444444444444 0.87953826900273 121.760 > 73 86 Sb 0.55555555555556 0.44444444444444 0.87953826900273 121.760 > 73 87 Sb 0.88888888888889 0.44444444444444 0.87953826900273 121.760 > 73 88 Sb 0.22222222222222 0.77777777777778 0.87953826900273 121.760 > 73 89 Sb 0.55555555555556 0.77777777777778 0.87953826900273 121.760 > 73 90 Sb 0.88888888888889 0.77777777777778 0.87953826900273 121.760 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.6387237 -0.0000000 0.0000000 0.0000000 12.6387237 0.0000000 0.0000000 0.0000000 12.0849357 -------------------------- Born effective charges -------------------------- 1 Mg 1.9460587 -0.0000000 0.0000000 0.0000000 1.9460587 0.0000000 0.0000000 0.0000000 1.8132056 2 Mg 1.9460587 -0.0000000 0.0000000 0.0000000 1.9460587 0.0000000 0.0000000 0.0000000 1.8132056 3 Ca 2.6616087 -0.0000000 0.0000000 0.0000000 2.6616087 0.0000000 0.0000000 0.0000000 2.6118331 4 Sb -3.2768630 0.0000000 0.0000000 0.0000000 -3.2768630 0.0000000 0.0000000 0.0000000 -3.1191221 5 Sb -3.2768630 0.0000000 0.0000000 0.0000000 -3.2768630 0.0000000 0.0000000 0.0000000 -3.1191221 ---------------------------------------------------------------------------- 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: 0.80, Number of G-points: 311, Lambda: 0.29 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 2.98e-04 6.61e-05 6.61e-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 2.312 ( 0.000 0.000 0.000) 0.000 2.312 ( 0.000 0.000 0.000) 0.000 3.509 ( 0.000 0.000 0.000) 0.000 4.287 ( 0.000 0.000 0.000) 0.000 4.287 ( 0.000 0.000 0.000) 0.000 4.763 ( 0.000 0.000 0.000) 0.000 6.449 ( 0.000 0.000 0.000) 0.000 6.672 ( 0.000 0.000 0.000) 0.000 6.672 ( 0.000 0.000 0.000) 0.000 7.175 ( 0.000 0.000 0.000) 0.000 7.175 ( 0.000 0.000 0.000) 0.000 7.334 ( 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 17.735 10.239 4.597) 20.988 0.561 ( 23.055 13.311 4.774) 27.046 0.890 ( 36.548 21.101 -4.922) 42.488 2.318 ( 0.499 0.288 -2.914) 2.970 2.379 ( 5.329 3.077 3.007) 6.849 3.449 ( -4.713 -2.721 -0.534) 5.469 4.273 ( -1.125 -0.650 0.617) 1.438 4.661 ( 2.595 1.498 -7.205) 7.803 4.747 ( -1.286 -0.743 3.478) 3.782 6.392 ( -4.517 -2.608 0.249) 5.222 6.668 ( -0.488 -0.282 -0.844) 1.014 6.961 ( -12.902 -7.449 -0.900) 14.925 7.173 ( -0.237 -0.137 1.082) 1.116 7.474 ( 6.899 3.983 -1.679) 8.141 7.665 ( 2.624 1.515 4.003) 5.020 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 16.495 9.524 5.969) 19.961 1.094 ( 21.300 12.297 5.883) 25.289 1.731 ( 33.313 19.233 -5.103) 38.804 2.336 ( 0.992 0.573 -5.494) 5.613 2.541 ( 7.451 4.302 5.973) 10.474 3.306 ( -6.642 -3.835 -3.754) 8.539 4.242 ( -1.255 -0.725 1.372) 1.996 4.663 ( -3.542 -2.045 -8.980) 9.868 4.757 ( 2.624 1.515 3.337) 4.507 6.251 ( -6.947 -4.011 1.362) 8.137 6.622 ( -14.633 -8.448 -0.421) 16.901 6.640 ( -2.046 -1.181 -1.205) 2.653 7.162 ( -0.701 -0.404 1.395) 1.613 7.621 ( 5.244 3.028 -4.743) 7.692 7.742 ( 3.455 1.995 7.240) 8.266 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 14.548 8.399 7.807) 18.524 1.570 ( 18.315 10.574 7.545) 22.454 2.359 ( 0.699 0.403 -7.641) 7.683 2.437 ( 22.819 13.175 -1.726) 26.406 2.708 ( 7.317 4.224 6.325) 10.554 3.174 ( -3.066 -1.770 -10.618) 11.193 4.222 ( -0.310 -0.179 2.166) 2.196 4.539 ( -6.423 -3.708 -4.816) 8.843 4.805 ( 0.957 0.553 -0.431) 1.186 6.064 ( -8.763 -5.059 2.049) 10.324 6.311 ( -10.235 -5.909 0.894) 11.853 6.562 ( -4.527 -2.614 -0.984) 5.319 7.142 ( -0.949 -0.548 0.819) 1.368 7.722 ( 3.162 1.826 -6.408) 7.375 7.819 ( 2.802 1.618 8.222) 8.836 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( 11.954 6.902 9.299) 16.643 1.959 ( 13.922 8.038 9.618) 18.734 2.358 ( -0.969 -0.559 -9.090) 9.159 2.596 ( -3.309 -1.910 6.814) 7.812 3.002 ( 9.486 5.477 -7.338) 13.185 3.247 ( 10.320 5.958 -9.836) 15.451 4.229 ( 0.868 0.501 2.485) 2.679 4.377 ( -6.458 -3.728 -2.734) 7.942 4.801 ( -1.050 -0.606 -0.312) 1.252 5.854 ( -7.793 -4.499 1.262) 9.087 6.146 ( -4.182 -2.415 2.420) 5.402 6.433 ( -5.809 -3.354 -0.582) 6.733 7.119 ( -0.928 -0.536 0.058) 1.073 7.771 ( 1.028 0.594 -5.045) 5.183 7.872 ( 1.660 0.958 6.079) 6.374 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 8.150 4.705 8.501) 12.682 2.217 ( 7.168 4.139 10.701) 13.528 2.312 ( -2.632 -1.520 -8.305) 8.843 2.496 ( -3.412 -1.970 -1.535) 4.228 3.130 ( 3.500 2.020 -7.485) 8.506 3.476 ( 5.423 3.131 -2.831) 6.872 4.255 ( 1.080 0.624 1.729) 2.132 4.268 ( -2.203 -1.272 -1.321) 2.866 4.771 ( -1.153 -0.666 -0.025) 1.332 5.720 ( -3.387 -1.956 0.595) 3.956 6.082 ( -1.567 -0.905 1.968) 2.673 6.308 ( -4.120 -2.379 -0.281) 4.765 7.099 ( -0.636 -0.367 -0.211) 0.764 7.779 ( -0.124 -0.071 -2.375) 2.379 7.899 ( 0.663 0.383 2.815) 2.917 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( 0.000 0.000 0.000) 0.000 2.268 ( 0.000 0.000 -0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 2.461 ( -0.000 -0.000 -0.000) 0.000 3.179 ( 0.000 0.000 0.000) 0.000 3.521 ( 0.000 0.000 -0.000) 0.000 4.251 ( 0.000 0.000 -0.000) 0.000 4.270 ( 0.000 0.000 0.000) 0.000 4.756 ( 0.000 0.000 0.000) 0.000 5.682 ( 0.000 0.000 -0.000) 0.000 6.063 ( 0.000 0.000 -0.000) 0.000 6.256 ( 0.000 0.000 0.000) 0.000 7.091 ( 0.000 0.000 -0.000) 0.000 7.776 ( 0.000 0.000 -0.000) 0.000 7.907 ( 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 9.806 16.984 0.000) 19.612 0.985 ( 13.321 23.073 0.000) 26.643 1.500 ( 19.423 33.642 0.000) 38.846 2.339 ( 0.869 1.505 0.000) 1.738 2.486 ( 3.981 6.894 0.000) 7.961 3.349 ( -3.737 -6.473 0.000) 7.474 4.239 ( -1.338 -2.317 0.000) 2.676 4.710 ( -1.529 -2.649 0.000) 3.058 4.721 ( 1.991 3.449 0.000) 3.982 6.295 ( -3.673 -6.362 0.000) 7.347 6.641 ( -2.734 -4.736 0.000) 5.468 6.733 ( -6.295 -10.903 0.000) 12.589 7.171 ( -0.082 -0.142 0.000) 0.163 7.583 ( 3.204 5.550 0.000) 6.408 7.711 ( 1.527 2.645 0.000) 3.054 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 12.073 13.593 3.521) 18.518 1.454 ( 13.287 20.224 4.313) 24.579 2.189 ( 22.611 23.165 -2.681) 32.481 2.373 ( 0.286 2.689 -4.165) 4.965 2.639 ( 5.455 4.925 4.603) 8.671 3.210 ( -4.071 -4.702 -4.367) 7.599 4.193 ( -0.080 -3.378 0.784) 3.469 4.622 ( -5.048 -2.654 -2.847) 6.374 4.788 ( 1.839 1.563 0.083) 2.415 6.144 ( -5.940 -5.935 1.131) 8.473 6.381 ( -9.007 -13.016 -0.012) 15.828 6.637 ( -3.782 -0.295 -0.581) 3.838 7.163 ( -0.968 0.313 0.673) 1.220 7.684 ( 2.932 2.691 -4.104) 5.717 7.767 ( 2.893 0.336 5.241) 5.996 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 10.892 11.270 6.024) 16.791 1.863 ( 10.798 16.157 7.286) 20.754 2.392 ( -1.344 2.218 -6.793) 7.271 2.623 ( 2.141 4.652 7.064) 8.725 2.841 ( 14.093 7.606 -4.005) 16.508 3.176 ( 3.632 3.451 -9.618) 10.845 4.175 ( 1.984 -3.207 1.277) 3.982 4.481 ( -7.107 -2.742 -1.783) 7.823 4.808 ( -0.382 -0.361 -0.502) 0.727 5.954 ( -8.428 -5.026 1.134) 9.878 6.151 ( -3.421 -8.756 1.267) 9.485 6.540 ( -6.652 -0.116 -0.448) 6.668 7.145 ( -1.509 0.734 0.422) 1.731 7.738 ( 1.815 -0.472 -5.242) 5.567 7.818 ( 3.414 -1.654 6.205) 7.273 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( 8.278 8.945 7.371) 14.243 2.155 ( 6.457 9.017 8.343) 13.878 2.363 ( -3.184 0.215 -6.339) 7.097 2.587 ( -5.476 3.117 2.293) 6.706 3.078 ( 6.517 3.320 -7.764) 10.667 3.394 ( 8.814 6.907 -5.213) 12.352 4.194 ( 2.968 -2.112 0.196) 3.648 4.338 ( -5.344 -1.490 0.692) 5.590 4.776 ( -1.308 -2.045 -0.338) 2.451 5.779 ( -5.850 -2.559 0.514) 6.406 6.052 ( 0.018 -5.919 1.830) 6.196 6.414 ( -7.084 0.782 -0.095) 7.127 7.126 ( -1.652 1.137 0.008) 2.006 7.745 ( 1.346 -3.070 -2.895) 4.430 7.852 ( 2.933 -2.758 3.419) 5.282 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 3.157 5.485 4.678) 7.870 2.260 ( 0.506 -0.164 -0.417) 0.676 2.308 ( -1.712 0.340 0.943) 1.984 2.560 ( -4.731 8.640 -0.940) 9.895 3.199 ( 1.584 5.092 -4.101) 6.728 3.515 ( 1.011 0.632 -0.731) 1.399 4.226 ( 2.136 -1.274 -2.038) 3.216 4.277 ( -1.061 -0.143 2.504) 2.723 4.737 ( 0.223 -2.741 -0.183) 2.756 5.698 ( -1.915 -0.183 0.134) 1.928 6.013 ( 1.587 -4.695 0.809) 5.021 6.326 ( -4.388 2.944 0.047) 5.284 7.113 ( -1.345 1.582 -0.067) 2.077 7.735 ( 1.827 -4.003 -0.832) 4.478 7.867 ( 2.316 -3.369 0.991) 4.207 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 8.329 14.425 0.000) 16.657 1.863 ( 10.446 18.094 0.000) 20.893 2.422 ( 0.738 1.279 0.000) 1.477 2.625 ( 9.730 16.853 0.000) 19.461 2.737 ( 2.686 4.653 0.000) 5.373 3.165 ( 1.326 2.297 0.000) 2.653 4.135 ( -0.974 -1.688 0.000) 1.949 4.535 ( -3.304 -5.722 0.000) 6.607 4.809 ( 0.026 0.045 0.000) 0.052 6.020 ( -3.431 -5.942 0.000) 6.862 6.121 ( -6.427 -11.131 0.000) 12.853 6.611 ( -1.457 -2.524 0.000) 2.915 7.167 ( -0.012 -0.022 0.000) 0.025 7.724 ( 0.584 1.011 0.000) 1.167 7.759 ( -0.494 -0.856 0.000) 0.989 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 7.771 11.687 2.638) 14.280 2.163 ( 5.234 10.896 3.291) 12.528 2.408 ( -2.119 -1.357 -1.990) 3.208 2.749 ( -4.874 9.669 4.818) 11.851 2.942 ( 11.940 3.089 -6.274) 13.837 3.333 ( 7.345 9.803 -3.242) 12.671 4.132 ( 1.813 -0.545 0.129) 1.897 4.400 ( -4.807 -5.040 0.571) 6.988 4.780 ( -1.757 -2.587 -0.354) 3.147 5.872 ( -7.248 -2.788 -0.167) 7.767 5.974 ( 0.557 -7.881 1.019) 7.967 6.531 ( -4.919 -1.220 -0.044) 5.069 7.164 ( -0.759 0.962 0.195) 1.240 7.707 ( -1.266 -2.204 -2.541) 3.594 7.758 ( 2.837 -3.855 2.748) 5.519 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 4.963 8.927 3.873) 10.923 2.267 ( -0.277 1.806 -0.434) 1.877 2.341 ( -2.367 -1.859 0.489) 3.049 2.774 ( -5.614 13.409 1.533) 14.617 3.181 ( 8.529 7.010 -4.504) 11.924 3.505 ( 2.183 3.615 -2.076) 4.706 4.169 ( 2.249 -1.043 -2.096) 3.246 4.293 ( -1.793 -2.070 3.514) 4.455 4.706 ( -1.519 -4.860 -0.650) 5.133 5.750 ( -4.206 -0.392 -0.223) 4.230 5.930 ( 1.728 -5.394 0.926) 5.739 6.433 ( -4.803 0.562 0.120) 4.837 7.161 ( -1.352 2.146 0.089) 2.538 7.660 ( 0.354 -4.575 -0.784) 4.655 7.767 ( 3.318 -5.230 0.898) 6.259 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( -2.597 4.497 0.000) 5.193 2.250 ( 0.103 -0.178 -0.000) 0.206 2.313 ( -0.029 0.050 0.000) 0.058 2.799 ( -7.522 13.029 -0.000) 15.045 3.331 ( -3.728 6.458 0.000) 7.457 3.507 ( 0.528 -0.915 0.000) 1.056 4.177 ( 2.091 -3.621 -0.000) 4.181 4.284 ( -0.635 1.100 -0.000) 1.270 4.659 ( 2.585 -4.478 -0.000) 5.170 5.711 ( -0.849 1.471 0.000) 1.698 5.918 ( 2.440 -4.227 -0.000) 4.881 6.390 ( -1.599 2.769 -0.000) 3.198 7.160 ( -1.603 2.776 -0.000) 3.206 7.637 ( 2.627 -4.551 -0.000) 5.254 7.769 ( 3.309 -5.731 0.000) 6.617 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( 5.725 9.916 0.000) 11.450 2.285 ( 0.959 1.661 0.000) 1.918 2.351 ( -1.937 -3.355 0.000) 3.874 2.973 ( 3.745 6.486 0.000) 7.490 3.064 ( 7.373 12.770 0.000) 14.746 3.508 ( 3.427 5.936 0.000) 6.855 4.141 ( 0.156 0.271 0.000) 0.312 4.297 ( -1.966 -3.405 0.000) 3.931 4.695 ( -3.163 -5.478 0.000) 6.326 5.823 ( -2.134 -3.697 0.000) 4.269 5.851 ( -1.297 -2.246 0.000) 2.593 6.484 ( -1.736 -3.007 0.000) 3.472 7.186 ( 0.728 1.261 0.000) 1.456 7.652 ( -2.057 -3.563 0.000) 4.114 7.680 ( -1.501 -2.600 0.000) 3.002 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 2.262 7.082 1.238) 7.537 2.265 ( -2.348 -0.946 -3.095) 3.998 2.302 ( 0.126 -2.098 2.299) 3.115 3.049 ( -4.336 11.252 0.636) 12.076 3.359 ( 9.470 9.253 -0.895) 13.270 3.540 ( -3.953 -0.232 -0.533) 3.996 4.102 ( 0.135 -5.037 -0.421) 5.057 4.310 ( 1.076 3.754 1.154) 4.072 4.577 ( -1.191 -7.276 -0.443) 7.386 5.756 ( -2.539 0.872 -0.214) 2.693 5.838 ( 1.899 -3.444 0.280) 3.943 6.429 ( -1.495 -0.747 0.043) 1.672 7.211 ( -0.450 2.501 0.022) 2.542 7.582 ( -1.134 -2.463 -0.036) 2.712 7.652 ( 2.429 -5.319 0.044) 5.848 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( -0.000 -0.000 0.000) 0.000 2.259 ( -0.521 -0.902 0.000) 1.042 2.259 ( 0.521 0.902 0.000) 1.042 3.178 ( -0.000 -0.000 0.000) 0.000 3.503 ( -1.822 -3.156 0.000) 3.644 3.503 ( 1.822 3.156 0.000) 3.644 4.030 ( -0.000 -0.000 0.000) 0.000 4.425 ( -3.453 -5.980 0.000) 6.905 4.425 ( 3.453 5.980 0.000) 6.905 5.784 ( -0.939 -1.627 0.000) 1.879 5.784 ( 0.939 1.627 0.000) 1.879 6.418 ( -0.000 -0.000 0.000) 0.000 7.244 ( -0.000 -0.000 0.000) 0.000 7.572 ( -0.903 -1.564 0.000) 1.806 7.572 ( 0.903 1.564 0.000) 1.806 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 0.000 0.000 26.253) 26.253 0.513 ( 0.000 0.000 26.253) 26.253 0.793 ( 0.000 0.000 40.282) 40.282 2.251 ( 0.000 0.000 -6.297) 6.297 2.251 ( 0.000 -0.000 -6.297) 6.297 3.453 ( 0.000 0.000 -5.932) 5.932 4.300 ( 0.000 0.000 1.232) 1.232 4.300 ( 0.000 0.000 1.232) 1.232 5.718 ( 0.000 0.000 -7.045) 7.045 6.528 ( 0.000 0.000 7.017) 7.017 6.675 ( 0.000 0.000 0.253) 0.253 6.675 ( 0.000 -0.000 0.253) 0.253 7.176 ( 0.000 0.000 0.024) 0.024 7.176 ( 0.000 0.000 0.024) 0.024 7.645 ( -0.000 0.000 -1.357) 1.357 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 17.044 9.840 10.846) 22.471 0.725 ( 13.061 7.541 21.499) 26.262 1.204 ( 25.266 14.588 27.395) 40.021 2.208 ( -1.294 -0.747 -8.326) 8.459 2.368 ( 7.210 4.162 -4.331) 9.384 3.387 ( -4.906 -2.832 -4.973) 7.538 4.293 ( -0.872 -0.504 1.339) 1.676 4.423 ( 6.536 3.773 -5.306) 9.225 5.116 ( -20.740 -11.974 13.947) 27.714 6.465 ( -4.819 -2.782 6.381) 8.467 6.655 ( -1.014 -0.585 -0.366) 1.227 6.931 ( -10.824 -6.249 -1.785) 12.625 7.191 ( 0.307 0.177 0.698) 0.783 7.236 ( 15.155 8.750 -13.229) 21.937 7.736 ( 5.546 3.202 1.031) 6.487 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 15.409 8.896 16.863) 24.514 1.134 ( 21.780 12.575 0.402) 25.152 1.851 ( 27.509 15.883 15.106) 35.174 2.190 ( -0.287 -0.166 -9.510) 9.516 2.571 ( 9.183 5.302 -3.626) 11.206 3.228 ( -8.275 -4.778 -3.093) 10.043 4.268 ( -1.006 -0.581 1.177) 1.654 4.527 ( 1.311 0.757 -4.816) 5.049 4.821 ( -5.987 -3.457 3.040) 7.553 6.319 ( -7.097 -4.098 5.010) 9.606 6.608 ( -14.110 -8.146 -0.908) 16.318 6.620 ( -2.127 -1.228 -0.767) 2.573 7.185 ( -0.827 -0.478 0.908) 1.318 7.493 ( 7.189 4.151 -7.287) 11.046 7.865 ( 4.991 2.882 4.643) 7.401 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 14.355 8.288 14.443) 21.986 1.637 ( 19.800 11.432 -0.522) 22.869 2.189 ( 0.059 0.034 -9.766) 9.767 2.458 ( 20.855 12.041 3.172) 24.289 2.787 ( 9.011 5.203 -2.452) 10.690 3.016 ( -8.045 -4.645 -0.476) 9.301 4.253 ( -0.178 -0.103 0.910) 0.933 4.468 ( -5.278 -3.047 -2.276) 6.506 4.774 ( 0.440 0.254 -2.472) 2.524 6.120 ( -9.758 -5.634 3.331) 11.750 6.318 ( -9.053 -5.227 -0.201) 10.456 6.546 ( -4.072 -2.351 -0.513) 4.730 7.155 ( -1.630 -0.941 0.450) 1.935 7.615 ( 3.426 1.978 -4.851) 6.260 7.970 ( 3.766 2.175 7.402) 8.585 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 10.158 5.865 10.664) 15.852 2.064 ( 15.420 8.903 0.214) 17.807 2.192 ( 0.516 0.298 -7.122) 7.147 2.603 ( -7.406 -4.276 -8.373) 11.968 2.928 ( 3.922 2.264 2.288) 5.074 3.140 ( 16.009 9.243 0.041) 18.486 4.258 ( 0.466 0.269 0.369) 0.653 4.329 ( -5.504 -3.178 -1.876) 6.626 4.785 ( 0.104 0.060 -1.292) 1.298 5.890 ( -8.298 -4.791 2.271) 9.847 6.167 ( -4.446 -2.567 -0.356) 5.146 6.432 ( -5.152 -2.975 0.473) 5.968 7.115 ( -1.546 -0.893 -0.439) 1.839 7.667 ( 1.064 0.614 -4.533) 4.697 8.042 ( 2.224 1.284 9.810) 10.140 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( 0.382 0.221 -1.082) 1.168 2.251 ( 4.940 2.852 4.150) 7.054 2.323 ( 0.557 0.322 -12.532) 12.548 2.406 ( -1.992 -1.150 5.713) 6.158 3.053 ( 6.719 3.879 -2.131) 8.046 3.440 ( 7.387 4.265 0.691) 8.557 4.237 ( -1.695 -0.978 -1.716) 2.602 4.265 ( -0.062 -0.036 -0.722) 0.726 4.779 ( -0.441 -0.255 0.727) 0.887 5.747 ( -3.684 -2.127 2.048) 4.721 6.081 ( -2.979 -1.720 -1.914) 3.937 6.322 ( -3.599 -2.078 1.600) 4.453 7.086 ( -0.773 -0.446 -1.088) 1.407 7.677 ( 0.039 0.023 -4.925) 4.925 8.077 ( 0.725 0.419 11.718) 11.748 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( -5.758 -3.324 -7.165) 9.775 2.156 ( -7.612 -4.395 -13.408) 16.032 2.390 ( 5.629 3.250 10.079) 11.993 2.472 ( 1.222 0.706 2.103) 2.532 3.245 ( 8.138 4.698 3.531) 10.038 3.496 ( -1.125 -0.650 -0.619) 1.439 4.242 ( 1.265 0.730 -1.096) 1.826 4.248 ( -1.384 -0.799 -2.134) 2.666 4.772 ( 0.003 0.002 1.525) 1.525 5.702 ( -0.405 -0.234 1.863) 1.921 6.024 ( -1.577 -0.911 -3.655) 4.084 6.278 ( 0.193 0.111 2.173) 2.184 7.080 ( 0.219 0.126 -1.143) 1.171 7.679 ( 0.299 0.173 -5.437) 5.448 8.078 ( -0.613 -0.354 12.560) 12.580 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( -8.093 -4.672 -6.386) 11.318 1.974 ( -8.162 -4.712 -14.203) 17.046 2.467 ( -0.957 -0.552 -2.449) 2.686 2.493 ( 2.691 1.554 9.477) 9.973 3.315 ( -3.406 -1.967 10.316) 11.041 3.501 ( 1.324 0.764 -0.854) 1.751 4.206 ( -1.858 -1.073 -3.082) 3.755 4.283 ( 2.866 1.655 0.122) 3.312 4.778 ( 0.424 0.245 0.526) 0.718 5.727 ( 2.769 1.598 1.202) 3.415 6.017 ( 1.167 0.674 -4.118) 4.333 6.331 ( 3.983 2.299 1.917) 4.982 7.093 ( 0.805 0.465 -0.815) 1.236 7.692 ( 0.648 0.374 -5.890) 5.937 8.047 ( -2.118 -1.223 12.020) 12.267 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( -9.761 -5.636 -2.948) 11.650 1.739 ( -11.864 -6.850 -12.156) 18.315 2.444 ( -1.051 -0.607 -8.015) 8.107 2.515 ( -0.754 -0.435 6.718) 6.774 3.139 ( -12.080 -6.975 6.688) 15.470 3.441 ( -5.396 -3.115 8.893) 10.858 4.173 ( -0.654 -0.378 -2.950) 3.045 4.417 ( 8.147 4.704 1.059) 9.467 4.790 ( 0.346 0.200 -1.732) 1.777 5.847 ( 7.244 4.183 0.512) 8.381 6.090 ( 5.303 3.061 -2.819) 6.741 6.452 ( 5.661 3.268 1.202) 6.646 7.113 ( 0.739 0.426 -0.529) 1.004 7.700 ( -0.272 -0.157 -6.405) 6.412 7.975 ( -3.917 -2.261 10.373) 11.316 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( -11.392 -6.577 2.020) 13.309 1.406 ( -15.696 -9.062 -7.432) 19.589 2.388 ( -5.239 -3.025 -8.659) 10.563 2.467 ( -2.927 -1.690 3.233) 4.678 2.713 ( -21.649 -12.499 7.620) 26.134 3.342 ( -2.050 -1.183 6.691) 7.097 4.180 ( 1.166 0.673 -1.872) 2.306 4.627 ( 8.487 4.900 3.627) 10.450 4.777 ( -1.686 -0.973 -3.597) 4.090 6.053 ( 9.371 5.410 0.943) 10.862 6.290 ( 11.646 6.724 -1.008) 13.485 6.579 ( 4.622 2.669 0.726) 5.387 7.127 ( 0.486 0.280 -0.584) 0.810 7.663 ( -3.284 -1.896 -7.575) 8.472 7.865 ( -4.844 -2.797 8.270) 9.984 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( -12.159 -7.020 8.582) 16.455 1.004 ( -17.392 -10.041 0.257) 20.085 1.971 ( -28.069 -16.206 16.228) 36.247 2.378 ( -6.473 -3.737 -9.964) 12.456 2.389 ( -3.362 -1.941 -0.250) 3.890 3.342 ( 1.744 1.007 0.052) 2.014 4.222 ( 2.181 1.259 -0.496) 2.567 4.664 ( -5.910 -3.412 -4.921) 8.414 4.850 ( 8.842 5.105 7.457) 12.644 6.276 ( 8.928 5.155 3.521) 10.894 6.622 ( 15.073 8.703 -0.388) 17.409 6.660 ( 2.079 1.200 0.742) 2.512 7.139 ( 0.557 0.321 -0.835) 1.054 7.518 ( -9.054 -5.227 -9.904) 14.402 7.766 ( -3.268 -1.887 5.480) 6.654 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -9.194 -5.308 18.243) 21.107 0.627 ( -11.979 -6.916 16.008) 21.157 1.268 ( -28.691 -16.565 26.738) 42.573 2.263 ( -3.043 -1.757 -8.852) 9.524 2.313 ( -2.923 -1.688 -3.501) 4.863 3.404 ( 2.921 1.686 -4.533) 5.650 4.273 ( 1.805 1.042 0.627) 2.176 4.470 ( -9.696 -5.598 -5.518) 12.482 5.151 ( 19.042 10.994 14.747) 26.475 6.457 ( 5.714 3.299 6.092) 8.980 6.684 ( 0.086 0.050 0.706) 0.712 6.951 ( 9.669 5.583 -2.108) 11.363 7.155 ( 0.798 0.461 -0.669) 1.139 7.224 ( -15.093 -8.714 -13.694) 22.164 7.700 ( -2.599 -1.501 2.121) 3.675 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 13.515 10.024 15.308) 22.747 0.951 ( 16.177 17.856 1.058) 24.117 1.730 ( 12.244 30.597 19.151) 38.116 2.245 ( -3.404 4.012 -8.578) 10.063 2.462 ( 8.369 4.802 -3.593) 10.296 3.316 ( -5.697 -3.385 -2.726) 7.165 4.249 ( 0.039 -2.834 0.933) 2.984 4.575 ( -0.516 7.977 -5.731) 9.836 4.887 ( -7.105 -8.799 7.499) 13.570 6.345 ( -3.229 -8.222 4.572) 9.946 6.644 ( -4.187 -4.422 0.217) 6.094 6.724 ( -6.905 -9.828 -0.836) 12.041 7.167 ( 1.501 -1.336 -0.551) 2.083 7.457 ( 5.263 10.366 -8.656) 14.494 7.778 ( 4.971 1.210 3.891) 6.428 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 15.009 8.973 12.346) 21.405 1.454 ( 18.305 16.560 -2.419) 24.803 2.234 ( -0.642 5.048 -8.727) 10.103 2.278 ( 14.512 21.090 8.905) 27.105 2.676 ( 9.390 5.237 -2.149) 10.965 3.142 ( -9.448 -2.787 -0.920) 9.893 4.220 ( 0.466 -3.195 1.755) 3.675 4.574 ( -5.850 1.665 -2.263) 6.490 4.767 ( -0.427 -1.374 -1.829) 2.327 6.187 ( -5.116 -7.867 3.107) 9.886 6.374 ( -8.749 -12.759 -0.670) 15.486 6.629 ( -4.238 0.479 -0.281) 4.274 7.167 ( -0.221 -0.917 -0.307) 0.992 7.601 ( 2.056 5.564 -3.978) 7.142 7.879 ( 5.926 -1.088 5.748) 8.327 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 13.306 7.416 10.843) 18.698 1.908 ( 14.132 12.598 -2.758) 19.132 2.248 ( -1.676 5.840 -7.363) 9.546 2.645 ( 4.119 4.702 -7.143) 9.493 2.882 ( 3.674 1.486 7.726) 8.683 3.032 ( 4.352 9.537 -2.194) 10.710 4.205 ( 1.413 -3.128 1.597) 3.786 4.451 ( -7.232 -0.108 -1.198) 7.331 4.773 ( 0.659 -0.498 -2.929) 3.044 5.984 ( -8.359 -6.673 1.889) 10.861 6.159 ( -2.546 -9.075 -0.394) 9.434 6.537 ( -6.419 0.452 0.088) 6.436 7.144 ( -1.584 -0.023 -0.558) 1.679 7.659 ( 0.421 1.867 -2.840) 3.424 7.961 ( 5.372 -2.805 8.095) 10.113 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 6.483 5.251 6.303) 10.456 2.143 ( 5.007 0.680 -6.780) 8.456 2.364 ( 3.996 11.635 3.590) 12.815 2.534 ( -11.411 -0.547 -7.345) 13.581 2.983 ( 6.404 3.649 -1.850) 7.599 3.338 ( 10.432 8.714 0.642) 13.608 4.193 ( 0.730 -3.298 -0.302) 3.391 4.348 ( -4.595 1.655 0.071) 4.885 4.766 ( 0.196 -2.003 -0.637) 2.111 5.800 ( -5.519 -3.635 1.538) 6.785 6.058 ( -0.338 -6.805 -1.107) 6.902 6.422 ( -6.690 0.997 0.812) 6.812 7.116 ( -1.895 0.941 -1.012) 2.346 7.666 ( 0.059 -0.808 -3.170) 3.272 8.012 ( 4.204 -3.961 10.373) 11.873 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( -4.777 2.093 -4.117) 6.645 2.223 ( 1.017 -1.504 -5.298) 5.600 2.350 ( -3.230 0.357 2.655) 4.196 2.522 ( -0.926 9.579 0.964) 9.672 3.171 ( 7.480 7.642 -1.470) 10.794 3.495 ( 1.433 0.934 0.650) 1.830 4.183 ( 2.050 -2.308 -2.343) 3.875 4.308 ( -2.825 1.816 0.578) 3.408 4.751 ( 0.973 -2.406 1.417) 2.957 5.715 ( -1.680 -0.899 1.495) 2.422 5.995 ( 0.358 -5.370 -2.396) 5.891 6.339 ( -4.133 2.636 1.291) 5.069 7.100 ( -1.337 1.706 -1.165) 2.461 7.657 ( 0.778 -1.911 -3.801) 4.325 8.031 ( 2.885 -4.631 11.852) 13.048 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( -9.381 1.471 -5.578) 11.013 2.106 ( -8.488 -0.122 -12.382) 15.012 2.413 ( 4.014 -0.172 5.685) 6.962 2.560 ( -3.085 6.687 2.039) 7.641 3.330 ( 0.515 1.552 7.649) 7.822 3.483 ( 0.720 0.189 -3.828) 3.900 4.214 ( 2.742 -0.449 -3.155) 4.204 4.266 ( -2.594 -0.256 1.430) 2.973 4.756 ( 1.657 -1.425 1.468) 2.633 5.710 ( 0.905 1.151 1.251) 1.926 5.966 ( 2.009 -3.742 -3.554) 5.538 6.339 ( -0.041 4.710 1.419) 4.919 7.103 ( -0.537 1.995 -0.969) 2.282 7.662 ( 1.828 -1.585 -4.291) 4.926 8.020 ( 1.408 -5.070 12.002) 13.105 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( -12.053 1.573 -2.942) 12.506 1.932 ( -12.127 0.998 -13.353) 18.066 2.436 ( 0.101 -1.489 -2.308) 2.748 2.574 ( -2.574 5.145 4.531) 7.323 3.230 ( -5.945 -6.433 7.180) 11.326 3.478 ( -3.378 -3.530 2.394) 5.440 4.194 ( -2.687 -0.635 0.448) 2.798 4.323 ( 6.969 2.916 -0.900) 7.608 4.774 ( 1.361 -0.500 -0.723) 1.620 5.780 ( 4.568 3.594 0.566) 5.840 5.997 ( 5.031 -2.061 -3.248) 6.333 6.427 ( 3.107 6.041 1.148) 6.890 7.118 ( -0.087 1.664 -0.769) 1.835 7.684 ( 1.642 -0.552 -4.551) 4.869 7.974 ( -0.463 -5.427 10.827) 12.120 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -14.271 1.665 1.565) 14.453 1.676 ( -17.780 1.338 -10.598) 20.742 2.404 ( -1.396 -2.724 -7.607) 8.200 2.553 ( -4.879 3.215 2.040) 6.189 2.965 ( -16.419 -8.713 7.623) 20.090 3.332 ( -2.930 -7.349 6.210) 10.058 4.165 ( 0.283 -0.372 0.367) 0.594 4.510 ( 8.810 3.639 1.012) 9.586 4.783 ( -0.039 -0.810 -3.239) 3.339 5.944 ( 8.197 4.847 0.184) 9.524 6.120 ( 10.379 0.135 -1.547) 10.495 6.552 ( 3.632 5.357 0.697) 6.509 7.132 ( 0.011 1.197 -0.829) 1.456 7.695 ( -0.850 0.339 -4.958) 5.042 7.892 ( -2.358 -4.973 8.919) 10.480 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( -15.916 2.789 7.592) 17.853 1.332 ( -22.194 2.261 -5.805) 23.052 2.292 ( -13.017 -4.806 -1.568) 13.965 2.388 ( -12.252 -7.806 3.547) 14.954 2.583 ( -12.398 1.937 0.177) 12.550 3.273 ( 3.265 -5.282 2.266) 6.610 4.193 ( 2.255 0.745 0.596) 2.448 4.668 ( 4.438 -2.014 0.882) 4.953 4.760 ( 0.844 0.104 -2.274) 2.428 6.150 ( 9.487 3.617 1.777) 10.307 6.375 ( 16.178 1.570 -0.570) 16.264 6.648 ( 2.271 2.369 0.426) 3.309 7.145 ( 0.130 1.320 -0.997) 1.659 7.633 ( -6.280 -1.154 -5.768) 8.605 7.812 ( -2.636 -0.667 6.396) 6.950 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 11.995 10.324 6.891) 17.261 1.777 ( 15.905 13.842 -7.321) 22.320 2.338 ( -1.619 4.775 -7.831) 9.314 2.609 ( 6.528 8.022 -1.843) 10.506 2.847 ( 5.225 11.407 8.563) 15.190 3.157 ( -6.610 5.901 0.540) 8.878 4.167 ( 0.115 -1.423 2.906) 3.238 4.539 ( -4.577 -4.969 0.412) 6.768 4.766 ( -0.225 0.455 -4.500) 4.528 6.022 ( -2.740 -7.632 0.416) 8.120 6.116 ( -5.907 -11.335 -0.495) 12.792 6.614 ( -1.889 -2.263 0.106) 2.950 7.152 ( 0.347 -0.494 -1.322) 1.453 7.698 ( -0.386 3.112 -1.127) 3.332 7.843 ( 2.435 -1.597 6.699) 7.304 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 10.643 8.221 6.413) 14.900 2.091 ( 5.671 5.120 -9.052) 11.846 2.397 ( 2.581 5.842 -0.348) 6.397 2.744 ( -4.179 7.325 -7.668) 11.398 2.899 ( 3.026 2.212 3.556) 5.166 3.292 ( 5.950 12.324 0.450) 13.693 4.164 ( 0.157 -0.570 2.504) 2.573 4.420 ( -3.357 -3.130 1.500) 4.829 4.748 ( -0.936 -2.014 -2.979) 3.715 5.868 ( -6.395 -4.258 -0.045) 7.684 5.975 ( 0.512 -8.205 -0.766) 8.257 6.533 ( -4.719 -1.249 0.113) 4.883 7.150 ( -0.506 0.603 -1.442) 1.642 7.687 ( -2.642 0.724 0.700) 2.827 7.872 ( 4.633 -5.303 8.011) 10.666 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( 2.630 6.333 3.289) 7.605 2.156 ( 2.612 0.838 -6.945) 7.467 2.423 ( -3.598 -2.467 4.269) 6.103 2.722 ( -6.599 14.077 -5.844) 16.609 3.103 ( 10.085 7.968 -4.416) 13.591 3.473 ( 3.137 3.976 -0.105) 5.066 4.145 ( -0.505 -1.797 -0.592) 1.958 4.367 ( -1.578 0.440 3.607) 3.961 4.701 ( -0.003 -4.155 0.186) 4.159 5.748 ( -3.451 -1.328 0.128) 3.700 5.920 ( 1.173 -5.992 -1.654) 6.326 6.439 ( -4.531 0.210 0.342) 4.549 7.149 ( -1.219 2.146 -1.286) 2.783 7.639 ( -1.657 -1.492 0.305) 2.250 7.895 ( 4.874 -6.881 9.890) 12.997 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( -7.265 4.134 -3.148) 8.932 2.225 ( -1.623 1.430 -4.022) 4.567 2.342 ( 1.587 -1.098 3.481) 3.980 2.744 ( -6.715 11.589 -3.334) 13.803 3.343 ( 4.297 7.630 -1.815) 8.943 3.474 ( -1.433 -2.902 -1.587) 3.605 4.141 ( 2.814 -1.862 -2.114) 3.982 4.333 ( -3.650 0.966 3.648) 5.250 4.686 ( 2.991 -3.594 2.450) 5.279 5.714 ( -0.271 0.906 0.335) 1.003 5.889 ( 1.536 -4.587 -2.658) 5.520 6.395 ( -1.456 2.301 0.432) 2.757 7.150 ( -1.586 2.888 -0.952) 3.430 7.613 ( 0.923 -1.673 -0.417) 1.956 7.902 ( 4.061 -7.372 10.776) 13.673 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( -10.724 3.837 -1.584) 11.500 2.141 ( -7.448 2.574 -9.343) 12.223 2.407 ( 2.715 0.001 2.368) 3.603 2.725 ( -6.739 8.935 -1.038) 11.240 3.261 ( -6.989 -7.673 2.857) 10.765 3.499 ( -0.637 0.142 -3.214) 3.280 4.210 ( 4.514 -1.557 0.145) 4.777 4.269 ( -2.534 2.530 3.052) 4.705 4.721 ( 3.469 -1.766 0.687) 3.953 5.754 ( 2.473 3.112 0.194) 3.980 5.888 ( 3.371 -3.774 -3.016) 5.890 6.437 ( 2.177 4.049 0.411) 4.615 7.150 ( -1.315 2.027 -0.921) 2.585 7.641 ( 2.653 0.397 -0.612) 2.751 7.886 ( 2.605 -7.224 10.240) 12.800 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( -13.253 3.897 2.096) 13.972 2.008 ( -12.683 5.212 -10.764) 17.432 2.409 ( -1.687 -0.927 -3.556) 4.044 2.696 ( -5.781 6.211 0.136) 8.486 3.052 ( -4.969 -10.295 4.662) 12.346 3.371 ( -9.410 -5.670 0.776) 11.014 4.173 ( -1.763 -1.059 4.013) 4.510 4.395 ( 7.540 3.161 0.113) 8.176 4.759 ( 1.959 -0.910 -2.673) 3.437 5.869 ( 5.574 4.584 -0.416) 7.229 5.944 ( 7.314 -2.875 -1.658) 8.032 6.535 ( 3.753 3.308 0.245) 5.009 7.147 ( -0.531 0.884 -1.258) 1.627 7.700 ( 1.655 2.125 -0.637) 2.768 7.849 ( 0.917 -5.298 8.759) 10.277 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( 8.969 7.489 2.828) 12.023 2.164 ( 0.738 2.846 -8.443) 8.941 2.424 ( -0.014 -2.482 3.282) 4.115 2.897 ( 8.182 5.217 -5.324) 11.069 3.058 ( -2.175 13.250 -2.191) 13.605 3.481 ( 1.527 5.154 -2.131) 5.782 4.164 ( -2.801 -0.768 1.501) 3.269 4.346 ( 2.559 -2.354 5.047) 6.129 4.689 ( -3.094 -3.501 -0.732) 4.730 5.809 ( -4.635 -1.973 -1.350) 5.215 5.835 ( 1.560 -4.767 -1.253) 5.170 6.483 ( -1.762 -3.194 -0.180) 3.652 7.172 ( 0.847 1.485 -1.258) 2.123 7.676 ( -1.222 -2.344 2.940) 3.953 7.775 ( -1.516 -2.895 8.346) 8.963 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( -0.584 6.161 2.204) 6.569 2.185 ( 3.424 2.069 -4.106) 5.733 2.348 ( -3.041 -4.678 2.292) 6.032 2.995 ( -5.131 11.366 -5.409) 13.594 3.286 ( 10.115 8.570 -6.821) 14.909 3.494 ( -2.783 -1.925 -3.611) 4.949 4.097 ( -0.854 -2.897 0.479) 3.058 4.392 ( 0.236 2.667 6.127) 6.686 4.601 ( -0.168 -5.408 2.576) 5.992 5.742 ( -1.953 0.541 -1.114) 2.313 5.818 ( 1.424 -3.775 -1.990) 4.499 6.427 ( -1.399 -1.040 -0.271) 1.765 7.202 ( -0.316 2.702 -0.916) 2.871 7.617 ( -2.545 -0.304 3.990) 4.743 7.749 ( 3.550 -6.583 8.639) 11.426 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.051 ( -8.202 4.534 -0.284) 9.376 2.233 ( -3.110 -2.221 -3.004) 4.861 2.332 ( 5.940 0.985 2.607) 6.561 2.979 ( -8.702 9.857 -5.411) 14.218 3.334 ( -9.172 -7.278 -3.566) 12.239 3.486 ( 4.165 2.832 -6.002) 7.835 4.107 ( 4.252 -1.327 0.592) 4.493 4.366 ( -4.797 2.348 6.020) 8.048 4.614 ( 5.482 -2.962 2.882) 6.865 5.749 ( 1.147 2.181 -0.795) 2.590 5.808 ( 1.511 -3.101 -2.507) 4.265 6.426 ( 1.513 0.747 -0.269) 1.708 7.203 ( -2.137 1.596 -0.783) 2.780 7.614 ( 1.356 1.998 3.651) 4.377 7.751 ( 3.946 -6.225 8.823) 11.496 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( -0.000 0.000 5.130) 5.130 2.237 ( -1.494 -2.989 -2.108) 3.951 2.237 ( 1.494 2.989 -2.108) 3.951 3.136 ( -0.000 -0.000 -4.191) 4.191 3.418 ( -1.867 -3.734 -7.928) 8.960 3.418 ( 1.867 3.734 -7.928) 8.960 4.056 ( -0.000 -0.000 2.461) 2.461 4.483 ( -2.598 -5.197 5.255) 7.834 4.483 ( 2.598 5.197 5.255) 7.834 5.764 ( -0.687 -1.374 -1.828) 2.388 5.764 ( 0.687 1.374 -1.828) 2.388 6.413 ( -0.000 -0.000 -0.460) 0.460 7.236 ( -0.000 -0.000 -0.701) 0.701 7.644 ( -1.464 -2.928 6.782) 7.531 7.644 ( 1.464 2.928 6.782) 7.531 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 0.000 0.000 24.079) 24.079 0.998 ( 0.000 0.000 24.079) 24.079 1.521 ( 0.000 0.000 34.838) 34.838 2.075 ( 0.000 0.000 -11.907) 11.907 2.075 ( 0.000 0.000 -11.907) 11.907 3.280 ( -0.000 0.000 -11.955) 11.955 4.328 ( 0.000 0.000 1.481) 1.481 4.328 ( 0.000 -0.000 1.481) 1.481 5.576 ( 0.000 0.000 -6.793) 6.793 6.673 ( -0.000 0.000 7.156) 7.156 6.681 ( 0.000 0.000 0.317) 0.317 6.681 ( -0.000 0.000 0.317) 0.317 7.176 ( 0.000 -0.000 0.028) 0.028 7.176 ( 0.000 0.000 0.028) 0.028 7.611 ( -0.000 -0.000 -2.024) 2.024 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 4.113 2.375 20.445) 20.990 1.161 ( 9.735 5.621 22.881) 25.493 1.747 ( 15.586 8.999 27.010) 32.457 2.006 ( -2.008 -1.159 -12.620) 12.831 2.217 ( 7.735 4.466 -10.866) 14.066 3.259 ( -1.757 -1.015 -8.686) 8.920 4.318 ( -1.197 -0.691 1.061) 1.743 4.378 ( 3.724 2.150 -0.499) 4.329 5.244 ( -19.049 -10.998 1.677) 22.060 6.592 ( -5.849 -3.377 5.795) 8.899 6.655 ( -1.325 -0.765 0.324) 1.564 6.909 ( -6.137 -3.543 -0.077) 7.086 7.056 ( 9.985 5.765 -6.187) 13.085 7.197 ( 0.480 0.277 -0.150) 0.575 7.739 ( 7.928 4.577 -0.282) 9.159 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 14.608 8.434 8.144) 18.731 1.437 ( 12.638 7.296 19.758) 24.563 1.979 ( -0.211 -0.122 -12.287) 12.290 2.146 ( 15.125 8.732 8.999) 19.647 2.438 ( 11.449 6.610 -4.849) 14.081 3.202 ( -2.874 -1.659 -0.422) 3.346 4.282 ( -1.535 -0.886 0.199) 1.784 4.464 ( 2.636 1.522 -1.972) 3.627 4.869 ( -11.416 -6.591 1.931) 13.323 6.413 ( -8.674 -5.008 4.080) 10.815 6.593 ( -14.146 -8.167 -0.562) 16.344 6.614 ( -2.238 -1.292 0.139) 2.588 7.193 ( -0.863 -0.498 -0.155) 1.009 7.363 ( 10.065 5.811 -5.759) 12.970 7.929 ( 7.601 4.388 2.307) 9.075 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 16.828 9.716 -1.989) 19.533 1.722 ( 9.693 5.596 12.914) 17.089 2.006 ( 3.326 1.920 -7.490) 8.417 2.360 ( 3.389 1.956 -14.256) 14.783 2.808 ( 18.107 10.454 8.422) 22.540 3.127 ( -3.311 -1.912 8.183) 9.033 4.253 ( -0.801 -0.462 -0.888) 1.282 4.451 ( -4.407 -2.544 0.280) 5.097 4.722 ( -0.879 -0.508 -2.703) 2.888 6.175 ( -11.111 -6.415 2.103) 13.001 6.307 ( -8.992 -5.191 -0.827) 10.416 6.544 ( -3.562 -2.057 0.304) 4.124 7.157 ( -2.048 -1.182 -0.218) 2.375 7.532 ( 4.475 2.584 -3.826) 6.430 8.095 ( 6.180 3.568 5.315) 8.898 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( -0.167 -0.097 -3.620) 3.625 1.942 ( 9.449 5.456 -12.254) 16.407 2.183 ( 10.214 5.897 7.892) 14.191 2.402 ( 2.585 1.493 -9.459) 9.919 3.038 ( -3.391 -1.958 7.962) 8.873 3.230 ( 15.630 9.024 7.605) 19.585 4.242 ( -0.285 -0.164 -1.963) 1.990 4.312 ( -5.881 -3.396 0.071) 6.791 4.752 ( 2.043 1.179 -2.108) 3.164 5.931 ( -8.455 -4.882 1.659) 9.903 6.140 ( -5.562 -3.211 -2.086) 6.753 6.449 ( -4.134 -2.387 1.201) 4.922 7.104 ( -2.177 -1.257 -0.637) 2.593 7.595 ( 1.166 0.673 -3.061) 3.344 8.221 ( 4.269 2.465 8.129) 9.507 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( -3.631 -2.096 -6.853) 8.033 1.988 ( -3.715 -2.145 -18.733) 19.218 2.419 ( 8.782 5.070 10.708) 14.747 2.531 ( 5.148 2.972 4.775) 7.625 3.002 ( 2.469 1.425 -1.880) 3.415 3.523 ( 7.856 4.536 6.837) 11.359 4.206 ( -2.403 -1.387 -1.424) 3.118 4.230 ( -0.860 -0.497 -2.743) 2.917 4.791 ( 1.068 0.617 0.384) 1.292 5.787 ( -3.604 -2.081 1.819) 4.542 6.026 ( -4.136 -2.388 -3.318) 5.816 6.362 ( -2.788 -1.610 2.356) 3.990 7.062 ( -1.158 -0.668 -1.254) 1.833 7.603 ( -0.210 -0.121 -2.949) 2.959 8.297 ( 2.039 1.177 10.217) 10.485 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( -4.867 -2.810 -5.268) 7.703 1.860 ( -6.076 -3.508 -15.445) 16.964 2.545 ( -2.943 -1.699 5.340) 6.330 2.585 ( 4.850 2.800 9.198) 10.769 3.188 ( 11.135 6.429 -8.233) 15.268 3.587 ( -1.771 -1.022 8.650) 8.888 4.197 ( -1.852 -1.069 -2.875) 3.583 4.206 ( 1.883 1.087 -2.599) 3.389 4.803 ( -0.068 -0.039 1.400) 1.402 5.743 ( -0.546 -0.315 2.082) 2.175 5.949 ( -1.880 -1.086 -3.549) 4.160 6.329 ( 0.215 0.124 2.822) 2.832 7.052 ( 0.284 0.164 -1.581) 1.614 7.598 ( -0.048 -0.028 -3.119) 3.120 8.317 ( -0.393 -0.227 11.182) 11.191 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( -5.161 -2.980 -1.495) 6.145 1.710 ( -6.528 -3.769 -12.004) 14.175 2.441 ( -5.308 -3.065 0.072) 6.130 2.645 ( 0.124 0.072 5.715) 5.717 3.403 ( 1.462 0.844 -5.714) 5.959 3.526 ( 0.821 0.474 7.636) 7.694 4.151 ( -1.645 -0.950 -2.195) 2.903 4.268 ( 3.497 2.019 -1.670) 4.369 4.783 ( -1.638 -0.946 -0.037) 1.892 5.758 ( 2.304 1.330 1.886) 3.261 5.952 ( 2.243 1.295 -2.096) 3.331 6.373 ( 3.274 1.890 2.205) 4.377 7.071 ( 1.186 0.685 -1.338) 1.914 7.602 ( 0.246 0.142 -3.467) 3.479 8.277 ( -2.974 -1.717 10.894) 11.423 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( -5.671 -3.274 3.582) 7.464 1.542 ( -7.619 -4.399 -7.085) 11.296 2.307 ( -5.556 -3.208 -5.816) 8.659 2.595 ( -4.043 -2.334 1.168) 4.812 3.248 ( -10.953 -6.324 4.320) 13.365 3.556 ( -2.661 -1.536 2.543) 3.989 4.132 ( 0.155 0.089 -1.039) 1.054 4.412 ( 8.852 5.111 -1.494) 10.330 4.736 ( -2.059 -1.189 -3.374) 4.128 5.873 ( 7.349 4.243 2.151) 8.754 6.056 ( 6.596 3.808 -0.564) 7.637 6.474 ( 4.804 2.774 0.948) 5.628 7.101 ( 1.148 0.663 -0.628) 1.467 7.598 ( -0.898 -0.518 -4.061) 4.191 8.175 ( -5.471 -3.159 9.615) 11.505 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( -6.549 -3.781 9.271) 11.964 1.347 ( -8.501 -4.908 1.998) 10.018 2.184 ( -4.704 -2.716 -11.062) 12.323 2.468 ( -6.125 -3.536 -3.343) 7.823 2.888 ( -19.109 -11.033 8.804) 23.757 3.429 ( -6.195 -3.577 2.108) 7.457 4.161 ( 2.167 1.251 0.036) 2.502 4.658 ( 9.798 5.657 -2.680) 11.626 4.680 ( -2.009 -1.160 -3.562) 4.250 6.095 ( 10.711 6.184 3.159) 12.765 6.278 ( 11.993 6.924 -0.264) 13.851 6.586 ( 4.223 2.438 -0.130) 4.878 7.122 ( 0.653 0.377 0.142) 0.767 7.540 ( -4.459 -2.574 -5.043) 7.207 8.023 ( -6.867 -3.965 7.635) 11.008 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -6.343 -3.662 15.272) 16.938 1.155 ( -6.922 -3.996 14.496) 16.553 2.076 ( -4.732 -2.732 -10.999) 12.282 2.319 ( -6.139 -3.544 -7.160) 10.075 2.372 ( -22.555 -13.022 14.059) 29.597 3.311 ( -3.247 -1.875 -3.417) 5.073 4.226 ( 3.053 1.763 0.848) 3.626 4.567 ( -5.958 -3.440 -4.797) 8.387 4.931 ( 12.086 6.978 1.198) 14.007 6.359 ( 10.763 6.214 4.545) 13.233 6.611 ( 15.016 8.669 -0.695) 17.352 6.664 ( 2.189 1.264 -0.418) 2.562 7.135 ( 0.514 0.297 0.487) 0.768 7.359 ( -10.944 -6.318 -6.188) 14.070 7.866 ( -6.100 -3.522 4.606) 8.416 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -3.034 -1.752 21.030) 21.320 1.044 ( -2.131 -1.230 24.277) 24.401 1.791 ( -18.713 -10.804 25.393) 33.342 2.053 ( -2.352 -1.358 -12.080) 12.382 2.182 ( -5.165 -2.982 -10.069) 11.703 3.274 ( -0.116 -0.067 -9.159) 9.160 4.294 ( 2.333 1.347 1.376) 3.025 4.414 ( -6.009 -3.469 -1.374) 7.074 5.272 ( 16.729 9.658 0.720) 19.330 6.578 ( 6.878 3.971 5.513) 9.668 6.691 ( 0.176 0.102 -0.046) 0.209 6.905 ( 0.246 0.142 -1.366) 1.396 7.069 ( -4.207 -2.429 -4.505) 6.625 7.151 ( 0.888 0.513 0.328) 1.077 7.723 ( -6.197 -3.578 0.554) 7.177 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 7.622 8.808 12.935) 17.407 1.242 ( 13.460 3.828 20.307) 24.661 2.012 ( -0.001 5.101 -8.458) 9.877 2.124 ( 3.072 19.118 10.534) 22.043 2.344 ( 8.426 8.910 -5.847) 13.586 3.254 ( -2.994 0.964 -4.073) 5.146 4.269 ( 0.482 -2.974 1.085) 3.202 4.488 ( -0.114 6.674 -3.404) 7.493 4.979 ( -10.082 -12.385 2.256) 16.129 6.440 ( -4.004 -10.127 4.712) 11.865 6.645 ( -5.085 -5.571 -0.161) 7.545 6.709 ( -6.587 -8.870 -0.591) 11.064 7.146 ( 2.019 -0.809 -1.637) 2.722 7.325 ( 7.889 12.397 -4.486) 15.364 7.839 ( 5.126 4.409 2.535) 7.221 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 14.639 9.635 2.260) 17.671 1.558 ( 15.178 5.586 15.399) 22.332 2.033 ( -1.061 5.161 -11.289) 12.458 2.343 ( 3.165 7.804 -8.216) 11.766 2.675 ( 12.491 16.526 7.496) 22.030 3.187 ( -4.909 0.179 4.312) 6.537 4.248 ( -0.035 -1.852 0.980) 2.095 4.526 ( -2.849 3.507 -2.806) 5.318 4.737 ( -4.624 -5.972 -0.956) 7.613 6.249 ( -5.778 -9.777 2.913) 11.724 6.359 ( -8.817 -12.747 -0.792) 15.519 6.623 ( -4.171 0.521 -0.289) 4.214 7.152 ( 0.522 -2.023 -1.071) 2.348 7.535 ( 2.733 8.896 -2.838) 9.730 7.980 ( 7.422 0.647 4.510) 8.709 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 14.826 5.512 -2.107) 15.957 1.820 ( 5.075 4.376 1.362) 6.839 2.143 ( 6.143 10.798 -1.858) 12.561 2.412 ( -1.180 3.662 -14.220) 14.731 3.045 ( 6.130 4.813 8.050) 11.205 3.116 ( 2.564 6.536 8.842) 11.291 4.229 ( -0.446 -1.471 0.667) 1.675 4.434 ( -7.489 0.563 -0.660) 7.539 4.706 ( 2.837 -1.168 -3.653) 4.771 6.020 ( -8.405 -7.855 1.514) 11.604 6.143 ( -2.992 -9.408 -1.118) 9.936 6.539 ( -5.656 0.401 0.088) 5.671 7.128 ( -1.267 -1.114 -0.991) 1.956 7.618 ( -0.877 4.946 -1.632) 5.281 8.111 ( 7.628 -1.852 6.929) 10.471 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( -3.484 2.435 -6.736) 7.965 2.001 ( 5.445 2.415 -9.368) 11.101 2.372 ( 1.114 9.360 1.713) 9.580 2.468 ( 7.199 5.388 -0.303) 8.997 2.997 ( -0.995 -1.319 3.855) 4.194 3.408 ( 10.357 6.937 5.184) 13.501 4.189 ( -1.587 -2.784 0.078) 3.205 4.334 ( -5.264 3.343 -1.491) 6.411 4.752 ( 2.949 -1.147 -0.879) 3.284 5.831 ( -5.035 -4.446 1.437) 6.869 6.022 ( -1.421 -7.062 -2.274) 7.554 6.440 ( -5.511 0.544 0.964) 5.621 7.093 ( -1.929 0.366 -1.203) 2.303 7.625 ( -1.832 1.842 -1.430) 2.966 8.209 ( 6.178 -3.448 9.231) 11.630 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( -6.326 3.065 -6.020) 9.254 1.987 ( -7.771 2.741 -14.783) 16.924 2.478 ( 5.214 -0.220 8.199) 9.719 2.610 ( 0.472 5.065 6.375) 8.156 3.081 ( 7.724 6.054 -6.683) 11.874 3.563 ( 2.921 -1.194 4.898) 5.826 4.144 ( 0.405 -2.067 -1.315) 2.483 4.300 ( -3.756 4.493 -1.287) 5.996 4.781 ( 1.769 -1.484 1.405) 2.703 5.747 ( -1.149 -1.664 1.639) 2.603 5.938 ( -0.775 -5.205 -3.055) 6.085 6.370 ( -3.075 1.626 1.734) 3.887 7.073 ( -1.365 1.739 -1.433) 2.635 7.607 ( -1.114 0.481 -1.606) 2.013 8.258 ( 3.959 -4.732 10.699) 12.350 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( -8.052 4.559 -2.768) 9.658 1.848 ( -10.039 2.821 -12.752) 16.473 2.479 ( -2.200 -3.790 2.933) 5.273 2.665 ( 0.103 4.373 6.529) 7.859 3.315 ( 9.522 4.967 -8.837) 13.908 3.508 ( -2.822 -7.039 5.905) 9.611 4.167 ( 2.601 0.853 -1.327) 3.042 4.279 ( -3.285 3.384 -0.275) 4.724 4.782 ( 0.186 -1.925 1.100) 2.225 5.739 ( 0.935 0.172 1.592) 1.854 5.901 ( 1.954 -3.007 -2.637) 4.452 6.372 ( 0.449 3.414 1.776) 3.874 7.079 ( -0.409 2.285 -1.387) 2.705 7.604 ( 0.018 0.848 -1.852) 2.037 8.251 ( 1.379 -5.901 10.955) 12.519 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( -9.450 5.700 1.966) 11.210 1.691 ( -10.789 2.726 -10.290) 15.156 2.367 ( -5.146 -3.787 -2.996) 7.056 2.665 ( -3.985 1.702 2.891) 5.209 3.340 ( -6.153 -6.912 3.712) 9.970 3.473 ( 5.290 -5.204 -2.273) 7.761 4.212 ( -4.464 5.533 1.166) 7.204 4.304 ( 6.956 1.845 -1.083) 7.278 4.746 ( -1.285 -2.562 -1.914) 3.446 5.800 ( 4.719 2.696 1.413) 5.616 5.952 ( 6.002 -1.051 -1.174) 6.206 6.449 ( 2.957 4.792 0.986) 5.716 7.100 ( 0.214 1.677 -1.041) 1.985 7.620 ( -0.301 2.162 -2.154) 3.067 8.185 ( -1.359 -6.810 10.077) 12.238 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( -10.701 6.353 7.713) 14.641 1.512 ( -12.489 2.689 -5.329) 13.842 2.235 ( -4.975 -3.647 -8.480) 10.487 2.562 ( -7.118 -1.486 -2.554) 7.707 3.102 ( -13.518 -6.863 6.124) 16.351 3.419 ( -0.913 -9.710 2.944) 10.188 4.186 ( -2.149 3.245 1.463) 4.158 4.510 ( 10.654 4.184 -1.266) 11.516 4.693 ( -1.560 -2.936 -5.202) 6.173 5.966 ( 9.283 4.412 2.005) 10.472 6.101 ( 11.067 0.758 -0.388) 11.100 6.559 ( 3.407 4.479 -0.074) 5.629 7.117 ( 0.401 0.618 -0.641) 0.977 7.620 ( -3.319 3.173 -2.731) 5.343 8.067 ( -3.747 -6.533 8.450) 11.320 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -13.671 2.453 3.183) 14.249 1.345 ( -11.285 7.716 14.206) 19.715 2.116 ( -4.041 -3.917 -11.939) 13.199 2.402 ( -7.730 -3.388 -6.108) 10.418 2.702 ( -22.422 -5.585 10.473) 25.369 3.308 ( -1.006 -6.793 1.338) 6.996 4.210 ( 1.201 2.674 1.168) 3.155 4.615 ( -3.508 -4.021 -5.442) 7.622 4.742 ( 11.839 1.387 -0.043) 11.920 6.203 ( 11.678 3.937 3.348) 12.771 6.363 ( 16.188 1.479 -0.672) 16.269 6.647 ( 2.332 1.943 -0.577) 3.090 7.129 ( 0.442 0.432 -0.627) 0.880 7.539 ( -9.336 1.809 -3.697) 10.203 7.936 ( -4.792 -2.727 6.039) 8.178 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( 11.761 6.975 0.605) 13.687 1.691 ( 15.361 7.117 4.777) 17.590 2.167 ( 1.169 7.034 -9.026) 11.503 2.502 ( -0.184 8.656 -9.156) 12.601 3.011 ( 5.678 12.124 7.723) 15.456 3.222 ( -6.703 4.663 5.814) 10.023 4.225 ( 0.619 -0.023 2.681) 2.751 4.550 ( -5.326 -3.897 0.641) 6.630 4.648 ( 0.935 -0.383 -7.041) 7.113 6.042 ( -3.046 -9.574 1.588) 10.172 6.104 ( -6.058 -11.121 -0.664) 12.681 6.608 ( -2.021 -2.280 -0.738) 3.135 7.125 ( 0.070 -0.612 -1.282) 1.422 7.684 ( 2.419 4.540 -0.444) 5.163 7.982 ( 2.093 0.549 6.995) 7.322 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 11.103 3.809 -5.239) 12.854 1.922 ( 2.760 5.869 0.869) 6.543 2.360 ( 10.610 7.370 -3.369) 13.351 2.559 ( -5.210 11.551 -9.494) 15.833 3.011 ( -3.828 -2.554 7.703) 8.973 3.337 ( 5.920 8.619 2.622) 10.780 4.211 ( -2.317 -0.301 2.269) 3.257 4.449 ( -3.676 0.530 1.093) 3.871 4.676 ( 2.815 -1.345 -3.914) 5.005 5.874 ( -5.586 -5.793 0.649) 8.074 5.954 ( -0.449 -8.267 -1.171) 8.361 6.529 ( -4.134 -1.650 -0.509) 4.480 7.120 ( -0.467 0.502 -1.389) 1.549 7.712 ( -3.487 3.646 1.457) 5.252 8.036 ( 6.203 -4.693 8.246) 11.335 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( -3.988 4.671 -8.103) 10.167 2.084 ( 4.891 5.625 -0.776) 7.495 2.456 ( -3.495 -0.500 -0.806) 3.621 2.660 ( 1.458 11.306 0.901) 11.435 3.019 ( 5.491 3.947 -2.731) 7.293 3.480 ( 4.344 -0.429 -0.557) 4.401 4.150 ( -2.570 -1.204 1.333) 3.136 4.416 ( -3.500 4.309 1.361) 5.715 4.712 ( 3.189 -2.440 0.800) 4.094 5.756 ( -2.539 -2.642 0.633) 3.718 5.881 ( 0.260 -6.113 -2.120) 6.475 6.443 ( -3.682 -0.570 0.020) 3.726 7.121 ( -1.072 2.365 -1.294) 2.902 7.665 ( -4.157 2.050 1.821) 4.980 8.093 ( 6.610 -7.212 9.697) 13.774 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( -6.617 5.535 -5.268) 10.108 2.108 ( -9.783 8.228 -6.467) 14.326 2.424 ( 3.022 -4.277 4.599) 6.970 2.739 ( -1.947 7.193 2.835) 7.973 3.220 ( 7.753 6.427 -8.941) 13.466 3.463 ( -1.001 -8.354 -1.217) 8.501 4.128 ( 1.323 0.223 0.807) 1.565 4.396 ( -4.149 4.669 2.663) 6.790 4.735 ( 2.226 -2.809 2.286) 4.251 5.724 ( 0.451 -0.388 0.669) 0.895 5.835 ( 0.954 -4.413 -2.502) 5.161 6.403 ( -0.750 1.247 0.353) 1.497 7.128 ( -1.523 3.263 -1.140) 3.777 7.630 ( -1.693 2.109 1.700) 3.194 8.116 ( 4.850 -8.467 10.357) 14.229 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( -8.093 5.632 -3.226) 10.374 1.981 ( -12.606 8.152 -4.816) 15.766 2.406 ( -2.106 -2.432 -1.240) 3.448 2.762 ( -2.993 4.682 3.281) 6.453 3.278 ( -1.569 -12.762 -0.904) 12.889 3.397 ( 2.308 1.290 -6.493) 7.011 4.204 ( 5.564 1.131 0.178) 5.681 4.360 ( -5.059 5.098 4.589) 8.522 4.726 ( 0.237 -3.398 -0.191) 3.411 5.758 ( 2.671 1.803 0.290) 3.236 5.839 ( 3.942 -2.860 -1.630) 5.136 6.443 ( 2.509 2.827 0.114) 3.782 7.130 ( -1.409 2.021 -1.082) 2.690 7.653 ( 0.227 4.354 1.562) 4.631 8.090 ( 2.397 -8.870 9.911) 13.515 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( -9.583 5.828 -1.090) 11.269 1.838 ( -12.935 8.503 -2.244) 15.641 2.306 ( -6.397 -1.132 -5.788) 8.701 2.686 ( -7.967 -1.156 -3.009) 8.595 3.139 ( 0.897 -10.233 5.365) 11.589 3.373 ( -4.562 -3.779 -0.889) 5.990 4.250 ( -1.199 -1.350 3.065) 3.558 4.410 ( 4.663 6.344 1.430) 8.002 4.683 ( -0.886 -3.051 -4.697) 5.670 5.866 ( 6.275 3.419 0.343) 7.154 5.922 ( 8.053 -1.474 -0.534) 8.204 6.533 ( 3.832 2.428 -0.511) 4.565 7.123 ( -0.550 0.412 -1.146) 1.336 7.705 ( -0.945 5.252 0.976) 5.425 8.027 ( 0.069 -6.767 8.755) 11.065 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( 8.992 3.914 -5.730) 11.358 2.062 ( 3.176 7.425 2.384) 8.420 2.432 ( 4.988 -0.003 -2.740) 5.691 2.810 ( 1.089 8.800 -4.169) 9.798 3.019 ( -5.090 5.883 0.494) 7.795 3.424 ( 1.639 -0.293 -4.448) 4.749 4.192 ( -3.375 -2.151 1.593) 4.308 4.461 ( 3.433 1.033 5.875) 6.882 4.665 ( -1.124 0.174 -1.763) 2.098 5.787 ( -3.868 -2.678 -0.630) 4.746 5.812 ( 0.539 -5.323 -1.043) 5.451 6.474 ( -1.852 -3.239 -0.715) 3.799 7.148 ( 0.775 1.956 -1.096) 2.372 7.747 ( 0.482 -0.788 3.802) 3.913 7.953 ( -1.714 -2.402 9.020) 9.491 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( -3.128 6.664 -6.089) 9.553 2.206 ( 6.749 4.881 4.125) 9.295 2.389 ( -4.886 -5.051 1.620) 7.212 2.889 ( -3.611 10.260 -4.368) 11.722 3.139 ( 8.210 6.402 -7.082) 12.591 3.395 ( -1.016 -7.146 -6.688) 9.840 4.127 ( -1.301 -1.171 2.256) 2.855 4.505 ( -1.899 4.216 5.050) 6.847 4.658 ( 2.084 -2.802 2.932) 4.560 5.723 ( -1.126 -0.558 -0.606) 1.395 5.778 ( 0.672 -3.765 -1.958) 4.296 6.419 ( -1.108 -1.349 -0.533) 1.825 7.183 ( -0.259 3.071 -0.935) 3.221 7.713 ( -3.967 2.734 5.139) 7.045 7.933 ( 4.595 -7.709 9.246) 12.886 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( -7.402 6.512 -4.250) 10.737 2.223 ( -8.429 -1.251 2.356) 8.841 2.367 ( 5.732 1.702 0.654) 6.015 2.894 ( -5.621 6.883 -2.536) 9.241 3.231 ( -6.131 -10.830 -6.482) 14.032 3.338 ( 6.797 3.012 -8.475) 11.274 4.135 ( 2.678 0.022 2.030) 3.360 4.491 ( -4.059 4.137 5.991) 8.336 4.668 ( 2.117 -3.306 2.452) 4.628 5.734 ( 1.827 1.128 -0.683) 2.253 5.762 ( 1.437 -2.481 -1.905) 3.442 6.419 ( 1.682 0.309 -0.505) 1.783 7.185 ( -2.267 1.608 -0.905) 2.924 7.706 ( -0.917 4.885 5.172) 7.173 7.936 ( 4.550 -7.715 9.214) 12.850 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( -3.172 -6.344 -2.365) 7.477 2.191 ( 3.172 6.344 -2.365) 7.477 2.330 ( -0.000 -0.000 7.678) 7.678 3.031 ( -0.000 -0.000 -6.353) 6.353 3.246 ( -1.782 -3.564 -8.807) 9.667 3.246 ( 1.782 3.564 -8.807) 9.667 4.111 ( -0.000 -0.000 2.821) 2.821 4.590 ( -1.773 -3.545 5.107) 6.464 4.590 ( 1.773 3.545 5.107) 6.464 5.729 ( -0.417 -0.833 -1.563) 1.820 5.729 ( 0.417 0.833 -1.563) 1.820 6.403 ( -0.000 -0.000 -0.590) 0.590 7.220 ( -0.000 -0.000 -0.875) 0.875 7.794 ( -2.429 -4.858 7.762) 9.473 7.794 ( 2.429 4.858 7.762) 9.473 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( 0.000 0.000 20.355) 20.355 1.428 ( 0.000 0.000 20.355) 20.355 1.801 ( 0.000 0.000 -16.267) 16.267 1.801 ( 0.000 -0.000 -16.267) 16.267 2.071 ( 0.000 0.000 19.266) 19.266 3.031 ( -0.000 0.000 -11.217) 11.217 4.350 ( 0.000 0.000 0.642) 0.642 4.350 ( 0.000 0.000 0.642) 0.642 5.482 ( -0.000 0.000 -2.637) 2.637 6.685 ( 0.000 0.000 0.142) 0.142 6.685 ( -0.000 -0.000 0.142) 0.142 6.775 ( 0.000 0.000 3.005) 3.005 7.177 ( 0.000 0.000 0.012) 0.012 7.177 ( 0.000 0.000 0.012) 0.012 7.578 ( -0.000 0.000 -1.073) 1.073 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( -0.424 -0.245 19.570) 19.577 1.577 ( 8.332 4.811 19.376) 21.633 1.731 ( -1.737 -1.003 -15.236) 15.367 1.904 ( 3.819 2.205 -15.748) 16.354 2.224 ( 11.819 6.824 14.272) 19.747 3.075 ( 3.577 2.065 -8.221) 9.200 4.329 ( -1.814 -1.047 0.032) 2.095 4.384 ( 2.632 1.520 0.746) 3.129 5.247 ( -15.278 -8.821 -0.212) 17.643 6.662 ( -6.114 -3.530 1.338) 7.185 6.666 ( -1.223 -0.706 0.807) 1.627 6.935 ( -4.939 -2.852 2.609) 6.271 6.970 ( 5.327 3.076 -3.348) 7.004 7.186 ( 0.188 0.109 -0.921) 0.946 7.733 ( 9.214 5.320 -0.299) 10.644 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( 5.172 2.986 12.456) 13.813 1.710 ( -0.206 -0.119 -12.075) 12.078 1.816 ( 11.350 6.553 15.646) 20.410 1.985 ( 3.143 1.814 -16.756) 17.144 2.576 ( 16.490 9.521 9.726) 21.381 3.187 ( 5.153 2.975 -0.719) 5.993 4.275 ( -2.450 -1.414 -0.933) 2.978 4.453 ( 2.679 1.547 0.816) 3.200 4.898 ( -12.751 -7.362 1.230) 14.775 6.458 ( -10.175 -5.875 0.467) 11.759 6.589 ( -14.539 -8.394 0.178) 16.789 6.625 ( -2.294 -1.325 0.975) 2.823 7.180 ( -0.782 -0.452 -1.134) 1.450 7.285 ( 11.082 6.398 -2.155) 12.976 7.954 ( 9.098 5.253 0.234) 10.508 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 6.334 3.657 -1.891) 7.555 1.708 ( -0.229 -0.132 -10.550) 10.553 2.077 ( 5.309 3.065 -11.801) 13.298 2.104 ( 12.297 7.100 13.346) 19.487 2.974 ( 16.030 9.255 6.302) 19.553 3.284 ( 2.255 1.302 7.942) 8.358 4.222 ( -1.783 -1.029 -2.135) 2.966 4.474 ( -2.763 -1.595 2.232) 3.894 4.680 ( -3.691 -2.131 -1.475) 4.510 6.192 ( -11.618 -6.708 -0.478) 13.424 6.290 ( -9.994 -5.770 -0.819) 11.569 6.557 ( -3.338 -1.927 0.917) 3.962 7.147 ( -1.934 -1.116 -0.747) 2.354 7.476 ( 5.177 2.989 -1.673) 6.208 8.161 ( 8.029 4.636 1.291) 9.361 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 1.877 1.084 -13.070) 13.249 1.691 ( -1.255 -0.725 -8.542) 8.664 2.269 ( 10.686 6.170 -4.388) 13.096 2.385 ( 10.821 6.248 10.744) 16.480 3.202 ( -2.542 -1.468 7.720) 8.259 3.385 ( 11.317 6.534 8.106) 15.377 4.191 ( -0.929 -0.536 -3.046) 3.229 4.330 ( -6.937 -4.005 1.689) 8.187 4.709 ( 3.623 2.092 -2.087) 4.676 5.946 ( -8.321 -4.804 -0.257) 9.612 6.097 ( -6.526 -3.768 -2.198) 7.850 6.472 ( -3.522 -2.033 1.019) 4.192 7.093 ( -2.358 -1.361 -0.362) 2.747 7.551 ( 1.433 0.827 -1.404) 2.170 8.330 ( 5.878 3.393 2.705) 7.306 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( -2.043 -1.179 -5.753) 6.218 1.677 ( -1.311 -0.757 -12.072) 12.166 2.546 ( 10.976 6.337 -2.909) 13.004 2.604 ( 7.122 4.112 7.709) 11.272 3.053 ( -7.010 -4.047 7.401) 10.967 3.643 ( 8.336 4.813 4.179) 10.493 4.172 ( -0.735 -0.424 -2.898) 3.019 4.191 ( -4.224 -2.439 0.254) 4.884 4.790 ( 2.570 1.484 -0.425) 2.997 5.808 ( -3.249 -1.876 0.153) 3.755 5.968 ( -4.302 -2.484 -2.412) 5.522 6.400 ( -2.277 -1.315 1.280) 2.924 7.045 ( -1.528 -0.882 -0.426) 1.815 7.563 ( -0.124 -0.072 -1.212) 1.220 8.437 ( 3.043 1.757 3.814) 5.186 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( -1.835 -1.059 -1.804) 2.783 1.631 ( -2.335 -1.348 -6.897) 7.405 2.658 ( -3.958 -2.285 5.147) 6.883 2.714 ( 1.894 1.094 3.687) 4.287 3.021 ( 6.743 3.893 -6.966) 10.448 3.739 ( -0.603 -0.348 5.370) 5.415 4.151 ( 1.087 0.627 -2.428) 2.733 4.153 ( -0.885 -0.511 -1.385) 1.722 4.820 ( -0.083 -0.048 0.397) 0.408 5.772 ( -0.286 -0.165 0.853) 0.915 5.901 ( -0.774 -0.447 -1.258) 1.543 6.372 ( 0.086 0.050 1.316) 1.319 7.027 ( 0.132 0.076 -0.777) 0.792 7.558 ( -0.076 -0.044 -1.030) 1.034 8.472 ( -0.130 -0.075 4.399) 4.402 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( -1.305 -0.753 2.867) 3.239 1.570 ( -2.732 -1.577 -1.348) 3.431 2.475 ( -9.505 -5.488 3.296) 11.459 2.692 ( -3.653 -2.109 -1.103) 4.359 3.236 ( 8.309 4.797 -10.261) 14.048 3.648 ( -5.875 -3.392 3.701) 7.728 4.135 ( -0.414 -0.239 0.642) 0.800 4.223 ( 4.522 2.611 -2.657) 5.859 4.783 ( -3.092 -1.785 0.171) 3.575 5.793 ( 2.649 1.529 1.527) 3.418 5.939 ( 3.575 2.064 0.538) 4.162 6.404 ( 2.497 1.442 0.834) 3.002 7.049 ( 1.535 0.886 -0.827) 1.956 7.559 ( 0.040 0.023 -0.967) 0.968 8.431 ( -3.359 -1.940 4.513) 5.951 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( -2.450 -1.414 3.765) 4.709 1.532 ( -1.572 -0.908 7.513) 7.730 2.237 ( -9.948 -5.744 -1.145) 11.544 2.550 ( -7.830 -4.521 -5.808) 10.747 3.287 ( -6.318 -3.648 -0.860) 7.346 3.525 ( -3.317 -1.915 -5.482) 6.687 4.140 ( 0.926 0.535 1.834) 2.123 4.371 ( 8.003 4.620 -2.414) 9.551 4.691 ( -3.821 -2.206 -0.694) 4.466 5.920 ( 7.949 4.589 2.272) 9.456 6.063 ( 6.908 3.988 1.163) 8.061 6.483 ( 3.832 2.213 -0.039) 4.425 7.092 ( 1.892 1.093 -0.224) 2.197 7.547 ( -1.375 -0.794 -1.169) 1.972 8.314 ( -6.292 -3.633 4.325) 8.455 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( -0.664 -0.384 8.531) 8.565 1.484 ( -2.463 -1.422 11.897) 12.232 2.013 ( -8.555 -4.939 -4.989) 11.067 2.338 ( -9.429 -5.444 -10.017) 14.795 3.007 ( -15.170 -8.758 2.788) 17.737 3.410 ( -7.085 -4.090 -4.237) 9.213 4.181 ( 2.437 1.407 1.890) 3.389 4.545 ( 1.753 1.012 -5.314) 5.686 4.668 ( 6.087 3.514 -0.136) 7.030 6.158 ( 11.395 6.579 2.902) 13.474 6.279 ( 11.279 6.512 0.320) 13.028 6.575 ( 3.619 2.090 -0.872) 4.269 7.132 ( 1.328 0.767 0.747) 1.706 7.475 ( -5.116 -2.954 -1.630) 6.128 8.137 ( -8.236 -4.755 3.814) 10.246 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( -2.462 -1.421 15.982) 16.233 1.472 ( 0.957 0.553 14.039) 14.082 1.839 ( -5.751 -3.320 -8.928) 11.127 2.118 ( -8.690 -5.017 -13.560) 16.869 2.608 ( -17.356 -10.020 7.182) 21.288 3.223 ( -7.559 -4.364 -4.640) 9.884 4.250 ( 3.139 1.812 1.462) 3.908 4.491 ( -3.779 -2.182 -3.044) 5.320 4.923 ( 12.737 7.354 -1.306) 14.765 6.433 ( 10.991 6.345 2.853) 13.008 6.598 ( 14.847 8.572 -0.630) 17.155 6.647 ( 2.274 1.313 -1.182) 2.879 7.154 ( 0.625 0.361 1.362) 1.541 7.283 ( -11.182 -6.456 -1.895) 13.051 7.934 ( -8.535 -4.928 2.382) 10.139 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( -0.194 -0.112 19.148) 19.150 1.488 ( -0.436 -0.252 19.495) 19.501 1.754 ( -0.900 -0.520 -13.988) 14.027 1.932 ( -6.700 -3.868 -15.818) 17.609 2.232 ( -12.641 -7.298 14.390) 20.498 3.079 ( -4.091 -2.362 -8.752) 9.946 4.318 ( 2.309 1.333 1.045) 2.864 4.398 ( -3.480 -2.009 -0.617) 4.065 5.257 ( 14.434 8.333 -1.194) 16.709 6.652 ( 6.477 3.739 2.160) 7.785 6.682 ( 0.721 0.417 -0.737) 1.112 6.916 ( -0.978 -0.564 2.099) 2.384 6.997 ( 0.653 0.377 -3.468) 3.549 7.166 ( 0.411 0.237 1.052) 1.154 7.729 ( -8.694 -5.019 0.180) 10.040 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 1.250 1.884 15.297) 15.463 1.622 ( 11.965 0.333 16.331) 20.248 1.764 ( -1.759 4.615 -11.416) 12.438 2.017 ( -0.024 7.889 -15.100) 17.036 2.487 ( 8.631 17.075 9.780) 21.487 3.163 ( 2.470 6.148 -4.220) 7.855 4.287 ( -0.411 -2.555 0.597) 2.656 4.444 ( 0.499 3.633 -1.111) 3.831 4.995 ( -8.788 -13.285 0.067) 15.929 6.509 ( -5.019 -10.302 2.099) 11.651 6.637 ( -4.794 -6.856 -0.465) 8.379 6.702 ( -6.094 -9.454 -0.151) 11.249 7.117 ( 1.947 1.942 -0.974) 2.918 7.278 ( 6.999 11.183 -0.942) 13.227 7.873 ( 4.912 7.136 0.942) 8.714 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 6.115 2.366 3.774) 7.565 1.785 ( -1.738 6.345 -3.714) 7.555 1.889 ( 14.331 2.991 6.003) 15.823 2.100 ( 0.702 8.115 -10.859) 13.574 2.844 ( 11.601 14.743 6.495) 19.853 3.265 ( 2.088 3.990 3.365) 5.622 4.254 ( -1.515 -0.422 -0.468) 1.641 4.484 ( 0.626 1.434 -0.744) 1.733 4.731 ( -7.156 -8.136 0.126) 10.836 6.285 ( -7.766 -10.054 0.503) 12.714 6.348 ( -8.578 -13.030 -0.237) 15.602 6.620 ( -3.494 -0.337 0.095) 3.511 7.132 ( 0.797 -2.023 -0.860) 2.338 7.496 ( 2.716 10.873 -1.128) 11.263 8.039 ( 7.869 2.709 1.368) 8.434 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 4.742 1.713 -8.365) 9.766 1.816 ( -3.571 8.392 -5.458) 10.628 2.155 ( 9.455 4.981 -6.006) 12.258 2.264 ( 9.358 8.316 7.725) 14.710 3.163 ( 8.319 6.469 3.810) 11.206 3.303 ( 1.493 1.072 9.284) 9.464 4.227 ( -1.968 1.452 -0.713) 2.547 4.431 ( -6.947 -1.587 0.617) 7.153 4.646 ( 3.621 -1.406 -2.332) 4.531 6.033 ( -8.535 -7.965 -0.240) 11.676 6.121 ( -4.319 -9.395 -1.079) 10.396 6.542 ( -4.687 -0.320 0.304) 4.708 7.112 ( -0.926 -1.409 -0.528) 1.766 7.594 ( -1.643 7.021 -0.861) 7.262 8.204 ( 8.880 -0.494 2.328) 9.194 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( -0.092 2.318 -9.491) 9.771 1.816 ( -6.592 8.838 -8.537) 13.944 2.385 ( 11.184 4.313 -2.611) 12.268 2.533 ( 9.041 8.257 7.434) 14.324 3.130 ( -5.988 -4.606 9.079) 11.811 3.483 ( 10.723 1.363 1.703) 10.943 4.204 ( -2.510 0.471 1.588) 3.007 4.298 ( -6.459 2.515 -1.919) 7.193 4.732 ( 4.942 0.216 -1.096) 5.066 5.846 ( -4.757 -4.521 -0.004) 6.563 5.980 ( -2.452 -6.703 -1.997) 7.412 6.455 ( -4.291 -0.252 0.587) 4.339 7.077 ( -1.972 0.168 -0.298) 2.001 7.604 ( -2.850 3.741 -0.757) 4.763 8.336 ( 7.356 -2.684 3.439) 8.552 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( -2.746 3.504 -5.487) 7.066 1.767 ( -8.669 8.925 -6.716) 14.139 2.597 ( 7.821 -0.877 2.193) 8.170 2.715 ( 2.277 4.984 3.879) 6.713 3.003 ( -1.803 0.411 0.986) 2.096 3.624 ( 7.053 -6.315 0.748) 9.497 4.147 ( -1.961 -0.451 1.515) 2.519 4.266 ( -4.341 7.231 -1.877) 8.640 4.797 ( 2.286 -0.689 0.303) 2.407 5.769 ( -0.631 -1.827 0.472) 1.990 5.890 ( -0.856 -4.445 -1.737) 4.849 6.397 ( -2.104 0.539 0.827) 2.324 7.053 ( -1.669 1.803 -0.485) 2.504 7.587 ( -2.131 2.317 -0.564) 3.198 8.407 ( 4.603 -4.562 4.167) 7.705 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( -4.364 2.790 -2.999) 5.985 1.708 ( -8.433 10.198 -0.377) 13.238 2.554 ( -5.712 -6.892 4.487) 10.013 2.747 ( -2.309 2.022 1.285) 3.327 3.124 ( 8.650 4.977 -9.749) 13.951 3.597 ( 1.016 -11.465 3.162) 11.937 4.164 ( 2.708 2.350 0.376) 3.605 4.257 ( -5.111 7.037 -1.315) 8.796 4.796 ( -0.814 -2.355 0.373) 2.520 5.764 ( 1.309 -0.424 0.898) 1.643 5.875 ( 3.095 -1.973 -0.186) 3.675 6.398 ( 0.737 2.096 0.704) 2.331 7.057 ( -0.513 2.524 -0.794) 2.695 7.584 ( -1.111 2.776 -0.309) 3.006 8.404 ( 1.405 -6.292 4.400) 7.805 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( -5.668 1.732 -0.424) 5.942 1.678 ( -7.327 10.520 5.807) 14.074 2.344 ( -8.844 -6.721 0.713) 11.131 2.655 ( -7.781 -1.960 -4.023) 8.976 3.301 ( 3.815 1.383 -7.484) 8.514 3.471 ( 0.232 -11.286 2.073) 11.477 4.228 ( -5.341 6.477 0.062) 8.396 4.282 ( 6.380 3.771 -0.781) 7.452 4.721 ( -3.242 -4.154 -0.314) 5.278 5.830 ( 5.640 2.101 1.506) 6.205 5.951 ( 6.731 -0.764 0.873) 6.830 6.460 ( 2.657 3.499 0.133) 4.396 7.082 ( 0.604 1.813 -0.694) 2.033 7.598 ( -1.737 4.150 -0.245) 4.506 8.328 ( -1.788 -7.600 4.254) 8.892 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( -4.651 0.948 3.126) 5.683 1.654 ( -7.472 10.373 10.107) 16.297 2.116 ( -9.072 -5.700 -2.962) 11.116 2.449 ( -9.822 -5.804 -8.731) 14.367 3.182 ( -11.227 -5.219 1.819) 12.514 3.427 ( 0.242 -5.864 -2.880) 6.538 4.210 ( -2.442 4.269 0.996) 5.018 4.464 ( 8.107 4.210 -2.765) 9.544 4.629 ( -1.022 -3.664 -0.981) 3.928 6.010 ( 10.512 3.849 2.110) 11.391 6.104 ( 10.887 0.225 0.610) 10.907 6.552 ( 3.017 3.597 -0.592) 4.731 7.109 ( 1.107 0.202 -0.186) 1.140 7.590 ( -5.073 4.952 -0.557) 7.111 8.190 ( -4.547 -7.560 3.860) 9.629 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( -3.045 0.413 8.079) 8.643 1.630 ( -7.143 10.787 13.521) 18.714 1.910 ( -7.361 -5.117 -6.692) 11.187 2.213 ( -8.713 -6.502 -12.398) 16.490 2.863 ( -18.016 -4.332 4.636) 19.101 3.311 ( -6.145 -4.177 -1.221) 7.530 4.235 ( 0.949 2.714 1.285) 3.149 4.515 ( -1.741 -2.543 -3.935) 4.998 4.737 ( 11.892 1.877 -0.423) 12.046 6.263 ( 12.776 3.325 2.523) 13.440 6.351 ( 15.826 1.011 -0.464) 15.865 6.630 ( 2.338 1.990 -0.907) 3.201 7.123 ( 0.896 -0.910 0.059) 1.278 7.494 ( -10.833 3.202 -1.019) 11.342 8.025 ( -6.448 -4.327 2.868) 8.278 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 5.936 3.659 -1.425) 7.117 1.878 ( 9.509 2.774 9.191) 13.512 2.028 ( 5.402 9.393 -4.469) 11.721 2.309 ( -0.702 12.067 -8.794) 14.948 3.118 ( 5.603 10.467 3.014) 12.249 3.328 ( -2.706 1.559 3.706) 4.846 4.260 ( 0.703 1.090 0.957) 1.611 4.523 ( -0.771 2.496 -3.529) 4.391 4.570 ( -2.323 -7.146 0.009) 7.514 6.071 ( -4.333 -10.167 1.072) 11.104 6.093 ( -6.459 -10.696 -0.371) 12.500 6.592 ( -1.750 -2.494 -0.591) 3.103 7.107 ( -0.195 -0.494 -0.494) 0.725 7.679 ( 3.564 5.878 -0.100) 6.874 8.083 ( 1.834 2.247 2.914) 4.112 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 3.900 5.227 -7.046) 9.601 2.000 ( -0.786 8.808 1.402) 8.953 2.263 ( 8.797 4.931 -5.917) 11.692 2.474 ( 6.035 12.012 1.903) 13.576 3.175 ( -4.333 -3.307 8.684) 10.253 3.347 ( 5.014 1.029 -2.117) 5.539 4.254 ( -2.347 0.021 2.144) 3.180 4.450 ( -5.869 3.910 -0.805) 7.098 4.620 ( 6.831 -0.884 -1.756) 7.108 5.884 ( -5.579 -6.102 0.163) 8.270 5.935 ( -1.640 -8.133 -0.830) 8.338 6.519 ( -3.442 -2.081 -0.335) 4.036 7.103 ( -0.380 0.603 -0.357) 0.797 7.731 ( -3.899 5.611 0.368) 6.843 8.154 ( 6.836 -3.765 3.365) 8.499 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( -1.349 6.932 -6.296) 9.461 2.045 ( -6.781 12.703 -3.263) 14.765 2.433 ( 7.888 -0.077 -1.683) 8.066 2.712 ( 5.805 8.427 3.857) 10.935 3.049 ( -3.613 -2.237 5.718) 7.124 3.428 ( 6.106 -6.149 -4.591) 9.807 4.190 ( -3.151 -1.180 2.169) 4.003 4.425 ( -4.332 7.850 -0.032) 8.966 4.723 ( 4.962 -0.910 0.194) 5.049 5.766 ( -2.152 -3.101 0.270) 3.785 5.846 ( -0.403 -5.796 -1.447) 5.987 6.441 ( -2.835 -1.236 -0.069) 3.093 7.106 ( -1.132 2.540 -0.225) 2.789 7.691 ( -5.351 4.457 0.574) 6.988 8.230 ( 7.384 -7.055 3.935) 10.945 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( -5.161 6.882 -3.659) 9.348 2.026 ( -10.760 14.791 -1.971) 18.397 2.505 ( 2.911 -7.422 3.066) 8.542 2.807 ( -0.688 4.204 2.738) 5.064 3.068 ( 3.178 4.541 -5.290) 7.662 3.424 ( 3.835 -11.965 -1.851) 12.700 4.154 ( 0.160 0.780 1.149) 1.397 4.430 ( -4.656 7.843 0.889) 9.164 4.765 ( 1.442 -2.386 0.748) 2.886 5.736 ( 0.788 -1.237 0.366) 1.511 5.802 ( 1.424 -3.772 -0.849) 4.120 6.407 ( -0.187 0.335 0.071) 0.390 7.112 ( -1.770 3.449 -0.466) 3.904 7.659 ( -3.029 4.780 0.961) 5.740 8.262 ( 5.174 -8.957 4.152) 11.146 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( -7.449 5.063 -2.267) 9.287 1.981 ( -10.819 14.173 2.860) 18.059 2.400 ( -4.727 -7.046 1.017) 8.546 2.782 ( -6.620 0.482 -1.998) 6.932 3.194 ( 7.250 0.321 -7.951) 10.765 3.345 ( 1.341 -10.009 2.489) 10.401 4.211 ( 4.046 1.618 0.028) 4.357 4.417 ( -5.606 7.910 1.272) 9.778 4.722 ( -2.052 -4.666 0.035) 5.098 5.765 ( 3.265 0.694 0.323) 3.354 5.828 ( 4.781 -2.323 0.350) 5.326 6.442 ( 2.578 1.789 -0.114) 3.140 7.112 ( -1.527 2.189 -0.713) 2.762 7.684 ( -1.324 6.794 1.250) 7.033 8.230 ( 2.246 -9.744 3.986) 10.765 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( -7.726 3.442 -1.992) 8.690 1.932 ( -9.468 11.435 7.042) 16.432 2.223 ( -8.419 -3.699 -2.057) 9.423 2.578 ( -11.415 -5.898 -7.069) 14.666 3.258 ( 0.184 -6.645 6.094) 9.018 3.317 ( 2.954 -0.407 -5.119) 5.924 4.278 ( 0.799 -0.088 -0.027) 0.805 4.435 ( -0.075 8.331 0.801) 8.370 4.614 ( -2.959 -5.805 -1.625) 6.715 5.879 ( 7.485 2.522 0.673) 7.927 5.922 ( 8.118 -1.692 0.444) 8.305 6.521 ( 3.666 1.767 -0.509) 4.101 7.106 ( -0.480 0.407 -0.590) 0.862 7.726 ( -2.788 6.543 0.857) 7.163 8.152 ( -0.458 -7.495 3.645) 8.347 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 5.729 6.838 -4.061) 9.801 2.168 ( 5.055 7.239 6.059) 10.708 2.343 ( 4.795 2.398 -5.382) 7.597 2.735 ( 2.229 11.756 -2.717) 12.270 3.100 ( -6.442 -2.676 6.207) 9.338 3.309 ( 1.193 -4.184 -6.531) 7.847 4.221 ( -2.296 -2.665 1.096) 3.684 4.544 ( 2.222 3.107 2.397) 4.510 4.633 ( 1.557 2.911 -1.151) 3.497 5.785 ( -3.521 -3.506 0.289) 4.977 5.796 ( -0.794 -5.075 -0.610) 5.173 6.462 ( -1.793 -3.094 -0.431) 3.602 7.133 ( 0.953 2.035 -0.406) 2.284 7.803 ( 0.941 0.832 1.647) 2.071 8.082 ( -1.464 -2.264 3.742) 4.613 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( -1.656 9.814 -3.300) 10.485 2.284 ( 1.453 5.701 3.720) 6.961 2.384 ( -1.427 -1.200 -2.581) 3.184 2.856 ( 0.376 5.145 0.729) 5.210 3.061 ( 2.429 2.951 -0.253) 3.830 3.259 ( 0.921 -9.165 -6.466) 11.254 4.165 ( -1.247 -1.099 1.306) 2.114 4.573 ( -2.966 5.832 1.901) 6.813 4.699 ( 3.331 -1.384 1.152) 3.787 5.719 ( -0.799 -1.397 0.113) 1.613 5.749 ( 0.303 -3.432 -1.000) 3.588 6.410 ( -0.860 -1.439 -0.284) 1.701 7.170 ( -0.281 3.088 -0.312) 3.116 7.787 ( -4.545 4.932 2.110) 7.031 8.065 ( 4.978 -8.329 3.866) 10.445 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( -8.566 6.691 -2.285) 11.107 2.298 ( -8.796 4.706 4.452) 10.924 2.350 ( 2.588 -1.339 -1.912) 3.485 2.877 ( -2.507 1.737 -0.456) 3.084 3.118 ( -1.289 -3.845 -4.928) 6.381 3.209 ( 5.891 -3.040 -2.908) 7.239 4.168 ( 1.921 0.342 1.022) 2.203 4.572 ( -3.682 5.464 2.195) 6.945 4.701 ( -0.378 -3.562 0.884) 3.690 5.724 ( 1.883 0.293 -0.345) 1.937 5.741 ( 2.182 -2.063 -0.254) 3.014 6.410 ( 1.670 0.029 -0.272) 1.692 7.172 ( -2.379 1.698 -0.454) 2.958 7.784 ( -2.259 6.465 2.412) 7.261 8.067 ( 4.803 -8.437 3.727) 10.399 ======================= 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 2.98e-04 6.61e-05 6.61e-05 Number of triplets: 176 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( -4.614 -9.228 -0.928) 10.359 2.158 ( 4.614 9.228 -0.928) 10.359 2.462 ( -0.000 -0.000 4.765) 4.765 2.919 ( -0.000 -0.000 -4.142) 4.142 3.118 ( -0.843 -1.686 -3.765) 4.210 3.118 ( 0.843 1.686 -3.765) 4.210 4.152 ( -0.000 -0.000 1.192) 1.192 4.660 ( -1.222 -2.444 1.955) 3.360 4.660 ( 1.222 2.444 1.955) 3.360 5.709 ( -0.174 -0.348 -0.492) 0.627 5.709 ( 0.174 0.348 -0.492) 0.627 6.394 ( -0.000 -0.000 -0.269) 0.269 7.207 ( -0.000 -0.000 -0.390) 0.390 7.906 ( -3.029 -6.057 3.261) 7.516 7.906 ( 3.029 6.057 3.261) 7.516 =================== 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 10.0 871.512 871.512 1012.786 0.000 0.000 0.000 3/15120 20.0 206.701 206.701 245.792 0.000 -0.000 0.000 3/15120 30.0 96.088 96.088 113.943 0.000 -0.000 0.000 3/15120 40.0 58.507 58.507 68.543 0.000 -0.000 0.000 3/15120 50.0 40.499 40.499 46.649 0.000 -0.000 0.000 3/15120 60.0 30.409 30.409 34.463 0.000 -0.000 0.000 3/15120 70.0 24.162 24.162 27.005 0.000 -0.000 0.000 3/15120 80.0 19.996 19.996 22.094 0.000 -0.000 0.000 3/15120 90.0 17.053 17.053 18.665 0.000 -0.000 0.000 3/15120 100.0 14.876 14.876 16.156 0.000 -0.000 0.000 3/15120 110.0 13.205 13.205 14.249 0.000 -0.000 0.000 3/15120 120.0 11.883 11.883 12.754 0.000 -0.000 0.000 3/15120 130.0 10.811 10.811 11.552 0.000 -0.000 0.000 3/15120 140.0 9.924 9.924 10.564 0.000 -0.000 0.000 3/15120 150.0 9.177 9.177 9.737 0.000 -0.000 0.000 3/15120 160.0 8.539 8.539 9.036 0.000 -0.000 0.000 3/15120 170.0 7.988 7.988 8.432 0.000 -0.000 0.000 3/15120 180.0 7.506 7.506 7.907 0.000 -0.000 0.000 3/15120 190.0 7.081 7.081 7.446 0.000 -0.000 0.000 3/15120 200.0 6.703 6.703 7.037 0.000 -0.000 0.000 3/15120 210.0 6.365 6.365 6.673 0.000 -0.000 0.000 3/15120 220.0 6.060 6.060 6.345 0.000 -0.000 0.000 3/15120 230.0 5.784 5.784 6.050 0.000 -0.000 0.000 3/15120 240.0 5.533 5.533 5.781 0.000 -0.000 0.000 3/15120 250.0 5.303 5.303 5.536 0.000 -0.000 0.000 3/15120 260.0 5.092 5.092 5.311 0.000 -0.000 0.000 3/15120 270.0 4.898 4.898 5.105 0.000 -0.000 0.000 3/15120 280.0 4.718 4.718 4.914 0.000 -0.000 0.000 3/15120 290.0 4.551 4.551 4.737 0.000 -0.000 0.000 3/15120 300.0 4.396 4.396 4.573 0.000 -0.000 0.000 3/15120 310.0 4.251 4.251 4.420 0.000 -0.000 0.000 3/15120 320.0 4.116 4.116 4.278 0.000 -0.000 0.000 3/15120 330.0 3.989 3.989 4.144 0.000 -0.000 0.000 3/15120 340.0 3.870 3.870 4.019 0.000 -0.000 0.000 3/15120 350.0 3.758 3.758 3.901 0.000 -0.000 0.000 3/15120 360.0 3.652 3.652 3.790 0.000 -0.000 0.000 3/15120 370.0 3.552 3.552 3.685 0.000 -0.000 0.000 3/15120 380.0 3.458 3.458 3.586 0.000 -0.000 0.000 3/15120 390.0 3.368 3.368 3.492 0.000 -0.000 0.000 3/15120 400.0 3.283 3.283 3.403 0.000 -0.000 0.000 3/15120 410.0 3.202 3.202 3.318 0.000 -0.000 0.000 3/15120 420.0 3.126 3.126 3.238 0.000 -0.000 0.000 3/15120 430.0 3.052 3.052 3.161 0.000 -0.000 0.000 3/15120 440.0 2.983 2.983 3.088 0.000 -0.000 0.000 3/15120 450.0 2.916 2.916 3.019 0.000 -0.000 0.000 3/15120 460.0 2.852 2.852 2.952 0.000 -0.000 0.000 3/15120 470.0 2.791 2.791 2.889 0.000 -0.000 0.000 3/15120 480.0 2.733 2.733 2.828 0.000 -0.000 0.000 3/15120 490.0 2.677 2.677 2.770 0.000 -0.000 0.000 3/15120 500.0 2.623 2.623 2.714 0.000 -0.000 0.000 3/15120 510.0 2.572 2.572 2.660 0.000 -0.000 0.000 3/15120 520.0 2.522 2.522 2.608 0.000 -0.000 0.000 3/15120 530.0 2.475 2.475 2.559 0.000 -0.000 0.000 3/15120 540.0 2.429 2.429 2.511 0.000 -0.000 0.000 3/15120 550.0 2.384 2.384 2.465 0.000 -0.000 0.000 3/15120 560.0 2.342 2.342 2.420 0.000 -0.000 0.000 3/15120 570.0 2.301 2.301 2.378 0.000 -0.000 0.000 3/15120 580.0 2.261 2.261 2.336 0.000 -0.000 0.000 3/15120 590.0 2.223 2.223 2.296 0.000 -0.000 0.000 3/15120 600.0 2.186 2.186 2.258 0.000 -0.000 0.000 3/15120 610.0 2.150 2.150 2.221 0.000 -0.000 0.000 3/15120 620.0 2.115 2.115 2.185 0.000 -0.000 0.000 3/15120 630.0 2.082 2.082 2.150 0.000 -0.000 0.000 3/15120 640.0 2.049 2.049 2.116 0.000 -0.000 0.000 3/15120 650.0 2.018 2.018 2.083 0.000 -0.000 0.000 3/15120 660.0 1.987 1.987 2.052 0.000 -0.000 0.000 3/15120 670.0 1.957 1.957 2.021 0.000 -0.000 0.000 3/15120 680.0 1.929 1.929 1.991 0.000 -0.000 0.000 3/15120 690.0 1.901 1.901 1.962 0.000 -0.000 0.000 3/15120 700.0 1.874 1.874 1.934 0.000 -0.000 0.000 3/15120 710.0 1.847 1.847 1.907 0.000 -0.000 0.000 3/15120 720.0 1.822 1.822 1.880 0.000 -0.000 0.000 3/15120 730.0 1.797 1.797 1.854 0.000 -0.000 0.000 3/15120 740.0 1.772 1.772 1.829 0.000 -0.000 0.000 3/15120 750.0 1.749 1.749 1.805 0.000 -0.000 0.000 3/15120 760.0 1.726 1.726 1.781 0.000 -0.000 0.000 3/15120 770.0 1.704 1.704 1.758 0.000 -0.000 0.000 3/15120 780.0 1.682 1.682 1.735 0.000 -0.000 0.000 3/15120 790.0 1.661 1.661 1.713 0.000 -0.000 0.000 3/15120 800.0 1.640 1.640 1.692 0.000 -0.000 0.000 3/15120 810.0 1.620 1.620 1.671 0.000 -0.000 0.000 3/15120 820.0 1.600 1.600 1.650 0.000 -0.000 0.000 3/15120 830.0 1.581 1.581 1.630 0.000 -0.000 0.000 3/15120 840.0 1.562 1.562 1.611 0.000 -0.000 0.000 3/15120 850.0 1.544 1.544 1.592 0.000 -0.000 0.000 3/15120 860.0 1.526 1.526 1.573 0.000 -0.000 0.000 3/15120 870.0 1.508 1.508 1.555 0.000 -0.000 0.000 3/15120 880.0 1.491 1.491 1.538 0.000 -0.000 0.000 3/15120 890.0 1.474 1.474 1.520 0.000 -0.000 0.000 3/15120 900.0 1.458 1.458 1.503 0.000 -0.000 0.000 3/15120 910.0 1.442 1.442 1.487 0.000 -0.000 0.000 3/15120 920.0 1.426 1.426 1.471 0.000 -0.000 0.000 3/15120 930.0 1.411 1.411 1.455 0.000 -0.000 0.000 3/15120 940.0 1.396 1.396 1.439 0.000 -0.000 0.000 3/15120 950.0 1.381 1.381 1.424 0.000 -0.000 0.000 3/15120 960.0 1.367 1.367 1.409 0.000 -0.000 0.000 3/15120 970.0 1.353 1.353 1.395 0.000 -0.000 0.000 3/15120 980.0 1.339 1.339 1.381 0.000 -0.000 0.000 3/15120 990.0 1.326 1.326 1.367 0.000 -0.000 0.000 3/15120 1000.0 1.313 1.313 1.353 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 23:23:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|