----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:49:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 432 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.989036460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.989036460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.052426790000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *3 Pb 0.50000000000000 0.00000000000000 0.23473413961027 207.200 4 Pb 0.00000000000000 0.50000000000000 0.76526586038973 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.989036460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.989036460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.052426790000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 *3 Pb 0.50000000000000 0.00000000000000 0.23473413961027 207.200 > 3 4 Pb 0.00000000000000 0.50000000000000 0.76526586038973 207.200 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.967109380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.967109380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.157280370000001 Atomic positions (fractional): *1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.33333333333333 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.33333333333333 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.33333333333333 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.33333333333333 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.33333333333333 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.33333333333333 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.33333333333333 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.33333333333333 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.33333333333333 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.66666666666667 15.999 > 1 20 O 0.50000000000000 0.16666666666667 0.66666666666667 15.999 > 1 21 O 0.83333333333333 0.16666666666667 0.66666666666667 15.999 > 1 22 O 0.16666666666667 0.50000000000000 0.66666666666667 15.999 > 1 23 O 0.50000000000000 0.50000000000000 0.66666666666667 15.999 > 1 24 O 0.83333333333333 0.50000000000000 0.66666666666667 15.999 > 1 25 O 0.16666666666667 0.83333333333333 0.66666666666667 15.999 > 1 26 O 0.50000000000000 0.83333333333333 0.66666666666667 15.999 > 1 27 O 0.83333333333333 0.83333333333333 0.66666666666667 15.999 > 1 28 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 29 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 2 30 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 2 31 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 2 32 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 2 33 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 2 34 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 2 35 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 2 36 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 2 37 O 0.00000000000000 0.00000000000000 0.33333333333333 15.999 > 2 38 O 0.33333333333333 0.00000000000000 0.33333333333333 15.999 > 2 39 O 0.66666666666667 0.00000000000000 0.33333333333333 15.999 > 2 40 O 0.00000000000000 0.33333333333333 0.33333333333333 15.999 > 2 41 O 0.33333333333333 0.33333333333333 0.33333333333333 15.999 > 2 42 O 0.66666666666667 0.33333333333333 0.33333333333333 15.999 > 2 43 O 0.00000000000000 0.66666666666667 0.33333333333333 15.999 > 2 44 O 0.33333333333333 0.66666666666667 0.33333333333333 15.999 > 2 45 O 0.66666666666667 0.66666666666667 0.33333333333333 15.999 > 2 46 O 0.00000000000000 0.00000000000000 0.66666666666667 15.999 > 2 47 O 0.33333333333333 0.00000000000000 0.66666666666667 15.999 > 2 48 O 0.66666666666667 0.00000000000000 0.66666666666667 15.999 > 2 49 O 0.00000000000000 0.33333333333333 0.66666666666667 15.999 > 2 50 O 0.33333333333333 0.33333333333333 0.66666666666667 15.999 > 2 51 O 0.66666666666667 0.33333333333333 0.66666666666667 15.999 > 2 52 O 0.00000000000000 0.66666666666667 0.66666666666667 15.999 > 2 53 O 0.33333333333333 0.66666666666667 0.66666666666667 15.999 > 2 54 O 0.66666666666667 0.66666666666667 0.66666666666667 15.999 > 2 *55 Pb 0.16666666666667 0.00000000000000 0.07824471320342 207.200 > 3 56 Pb 0.50000000000000 0.00000000000000 0.07824471320342 207.200 > 3 57 Pb 0.83333333333333 0.00000000000000 0.07824471320342 207.200 > 3 58 Pb 0.16666666666667 0.33333333333333 0.07824471320342 207.200 > 3 59 Pb 0.50000000000000 0.33333333333333 0.07824471320342 207.200 > 3 60 Pb 0.83333333333333 0.33333333333333 0.07824471320342 207.200 > 3 61 Pb 0.16666666666667 0.66666666666667 0.07824471320342 207.200 > 3 62 Pb 0.50000000000000 0.66666666666667 0.07824471320342 207.200 > 3 63 Pb 0.83333333333333 0.66666666666667 0.07824471320342 207.200 > 3 64 Pb 0.16666666666667 0.00000000000000 0.41157804653676 207.200 > 3 65 Pb 0.50000000000000 0.00000000000000 0.41157804653676 207.200 > 3 66 Pb 0.83333333333333 0.00000000000000 0.41157804653676 207.200 > 3 67 Pb 0.16666666666667 0.33333333333333 0.41157804653676 207.200 > 3 68 Pb 0.50000000000000 0.33333333333333 0.41157804653676 207.200 > 3 69 Pb 0.83333333333333 0.33333333333333 0.41157804653676 207.200 > 3 70 Pb 0.16666666666667 0.66666666666667 0.41157804653676 207.200 > 3 71 Pb 0.50000000000000 0.66666666666667 0.41157804653676 207.200 > 3 72 Pb 0.83333333333333 0.66666666666667 0.41157804653676 207.200 > 3 73 Pb 0.16666666666667 0.00000000000000 0.74491137987009 207.200 > 3 74 Pb 0.50000000000000 0.00000000000000 0.74491137987009 207.200 > 3 75 Pb 0.83333333333333 0.00000000000000 0.74491137987009 207.200 > 3 76 Pb 0.16666666666667 0.33333333333333 0.74491137987009 207.200 > 3 77 Pb 0.50000000000000 0.33333333333333 0.74491137987009 207.200 > 3 78 Pb 0.83333333333333 0.33333333333333 0.74491137987009 207.200 > 3 79 Pb 0.16666666666667 0.66666666666667 0.74491137987009 207.200 > 3 80 Pb 0.50000000000000 0.66666666666667 0.74491137987009 207.200 > 3 81 Pb 0.83333333333333 0.66666666666667 0.74491137987009 207.200 > 3 82 Pb 0.00000000000000 0.16666666666667 0.25508862012991 207.200 > 4 83 Pb 0.33333333333333 0.16666666666667 0.25508862012991 207.200 > 4 84 Pb 0.66666666666667 0.16666666666667 0.25508862012991 207.200 > 4 85 Pb 0.00000000000000 0.50000000000000 0.25508862012991 207.200 > 4 86 Pb 0.33333333333333 0.50000000000000 0.25508862012991 207.200 > 4 87 Pb 0.66666666666667 0.50000000000000 0.25508862012991 207.200 > 4 88 Pb 0.00000000000000 0.83333333333333 0.25508862012991 207.200 > 4 89 Pb 0.33333333333333 0.83333333333333 0.25508862012991 207.200 > 4 90 Pb 0.66666666666667 0.83333333333333 0.25508862012991 207.200 > 4 91 Pb 0.00000000000000 0.16666666666667 0.58842195346324 207.200 > 4 92 Pb 0.33333333333333 0.16666666666667 0.58842195346324 207.200 > 4 93 Pb 0.66666666666667 0.16666666666667 0.58842195346324 207.200 > 4 94 Pb 0.00000000000000 0.50000000000000 0.58842195346324 207.200 > 4 95 Pb 0.33333333333333 0.50000000000000 0.58842195346324 207.200 > 4 96 Pb 0.66666666666667 0.50000000000000 0.58842195346324 207.200 > 4 97 Pb 0.00000000000000 0.83333333333333 0.58842195346324 207.200 > 4 98 Pb 0.33333333333333 0.83333333333333 0.58842195346324 207.200 > 4 99 Pb 0.66666666666667 0.83333333333333 0.58842195346324 207.200 > 4 100 Pb 0.00000000000000 0.16666666666667 0.92175528679658 207.200 > 4 101 Pb 0.33333333333333 0.16666666666667 0.92175528679658 207.200 > 4 102 Pb 0.66666666666667 0.16666666666667 0.92175528679658 207.200 > 4 103 Pb 0.00000000000000 0.50000000000000 0.92175528679658 207.200 > 4 104 Pb 0.33333333333333 0.50000000000000 0.92175528679658 207.200 > 4 105 Pb 0.66666666666667 0.50000000000000 0.92175528679658 207.200 > 4 106 Pb 0.00000000000000 0.83333333333333 0.92175528679658 207.200 > 4 107 Pb 0.33333333333333 0.83333333333333 0.92175528679658 207.200 > 4 108 Pb 0.66666666666667 0.83333333333333 0.92175528679658 207.200 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7628414 0.0000000 0.0000000 0.0000000 6.7628414 0.0000000 0.0000000 0.0000000 6.2196640 -------------------------- Born effective charges -------------------------- 1 O -3.1503423 0.0000000 0.0000000 0.0000000 -3.1503423 0.0000000 0.0000000 0.0000000 -2.2658136 2 O -3.1503423 0.0000000 0.0000000 0.0000000 -3.1503423 0.0000000 0.0000000 0.0000000 -2.2658136 3 Pb 3.1503423 0.0000000 0.0000000 0.0000000 3.1503423 0.0000000 0.0000000 0.0000000 2.2658136 4 Pb 3.1503423 0.0000000 0.0000000 0.0000000 3.1503423 0.0000000 0.0000000 0.0000000 2.2658136 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 2406/2406 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 168 Number of blocks in projector: 174 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 40 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (168, 164), data: False |-- (16, 16), data: True |-- (40, 38), data: True |-- (48, 48), data: True |-- (64, 62), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.054 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.059 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 2406/2406 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 168 Number of blocks in projector: 174 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 40 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 16 Use standard eigh solver. Tree of FC basis block matrices: - (168, 164), data: False |-- (16, 16), data: True |-- (40, 38), data: True |-- (48, 48), data: True |-- (64, 62), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 2026-01-08 04:49:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:49:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.989036460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.989036460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.052426790000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 3 Pb 0.50000000000000 0.00000000000000 0.23473413961027 207.200 4 Pb 0.00000000000000 0.50000000000000 0.76526586038973 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.967109380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.967109380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.157280370000001 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.33333333333333 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.33333333333333 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.33333333333333 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.33333333333333 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.33333333333333 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.33333333333333 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.33333333333333 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.33333333333333 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.33333333333333 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.66666666666667 15.999 > 1 20 O 0.50000000000000 0.16666666666667 0.66666666666667 15.999 > 1 21 O 0.83333333333333 0.16666666666667 0.66666666666667 15.999 > 1 22 O 0.16666666666667 0.50000000000000 0.66666666666667 15.999 > 1 23 O 0.50000000000000 0.50000000000000 0.66666666666667 15.999 > 1 24 O 0.83333333333333 0.50000000000000 0.66666666666667 15.999 > 1 25 O 0.16666666666667 0.83333333333333 0.66666666666667 15.999 > 1 26 O 0.50000000000000 0.83333333333333 0.66666666666667 15.999 > 1 27 O 0.83333333333333 0.83333333333333 0.66666666666667 15.999 > 1 28 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 28 29 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 28 30 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 28 31 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 28 32 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 28 33 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 28 34 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 28 35 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 28 36 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 28 37 O 0.00000000000000 0.00000000000000 0.33333333333333 15.999 > 28 38 O 0.33333333333333 0.00000000000000 0.33333333333333 15.999 > 28 39 O 0.66666666666667 0.00000000000000 0.33333333333333 15.999 > 28 40 O 0.00000000000000 0.33333333333333 0.33333333333333 15.999 > 28 41 O 0.33333333333333 0.33333333333333 0.33333333333333 15.999 > 28 42 O 0.66666666666667 0.33333333333333 0.33333333333333 15.999 > 28 43 O 0.00000000000000 0.66666666666667 0.33333333333333 15.999 > 28 44 O 0.33333333333333 0.66666666666667 0.33333333333333 15.999 > 28 45 O 0.66666666666667 0.66666666666667 0.33333333333333 15.999 > 28 46 O 0.00000000000000 0.00000000000000 0.66666666666667 15.999 > 28 47 O 0.33333333333333 0.00000000000000 0.66666666666667 15.999 > 28 48 O 0.66666666666667 0.00000000000000 0.66666666666667 15.999 > 28 49 O 0.00000000000000 0.33333333333333 0.66666666666667 15.999 > 28 50 O 0.33333333333333 0.33333333333333 0.66666666666667 15.999 > 28 51 O 0.66666666666667 0.33333333333333 0.66666666666667 15.999 > 28 52 O 0.00000000000000 0.66666666666667 0.66666666666667 15.999 > 28 53 O 0.33333333333333 0.66666666666667 0.66666666666667 15.999 > 28 54 O 0.66666666666667 0.66666666666667 0.66666666666667 15.999 > 28 55 Pb 0.16666666666667 0.00000000000000 0.07824471320342 207.200 > 55 56 Pb 0.50000000000000 0.00000000000000 0.07824471320342 207.200 > 55 57 Pb 0.83333333333333 0.00000000000000 0.07824471320342 207.200 > 55 58 Pb 0.16666666666667 0.33333333333333 0.07824471320342 207.200 > 55 59 Pb 0.50000000000000 0.33333333333333 0.07824471320342 207.200 > 55 60 Pb 0.83333333333333 0.33333333333333 0.07824471320342 207.200 > 55 61 Pb 0.16666666666667 0.66666666666667 0.07824471320342 207.200 > 55 62 Pb 0.50000000000000 0.66666666666667 0.07824471320342 207.200 > 55 63 Pb 0.83333333333333 0.66666666666667 0.07824471320342 207.200 > 55 64 Pb 0.16666666666667 0.00000000000000 0.41157804653676 207.200 > 55 65 Pb 0.50000000000000 0.00000000000000 0.41157804653676 207.200 > 55 66 Pb 0.83333333333333 0.00000000000000 0.41157804653676 207.200 > 55 67 Pb 0.16666666666667 0.33333333333333 0.41157804653676 207.200 > 55 68 Pb 0.50000000000000 0.33333333333333 0.41157804653676 207.200 > 55 69 Pb 0.83333333333333 0.33333333333333 0.41157804653676 207.200 > 55 70 Pb 0.16666666666667 0.66666666666667 0.41157804653676 207.200 > 55 71 Pb 0.50000000000000 0.66666666666667 0.41157804653676 207.200 > 55 72 Pb 0.83333333333333 0.66666666666667 0.41157804653676 207.200 > 55 73 Pb 0.16666666666667 0.00000000000000 0.74491137987009 207.200 > 55 74 Pb 0.50000000000000 0.00000000000000 0.74491137987009 207.200 > 55 75 Pb 0.83333333333333 0.00000000000000 0.74491137987009 207.200 > 55 76 Pb 0.16666666666667 0.33333333333333 0.74491137987009 207.200 > 55 77 Pb 0.50000000000000 0.33333333333333 0.74491137987009 207.200 > 55 78 Pb 0.83333333333333 0.33333333333333 0.74491137987009 207.200 > 55 79 Pb 0.16666666666667 0.66666666666667 0.74491137987009 207.200 > 55 80 Pb 0.50000000000000 0.66666666666667 0.74491137987009 207.200 > 55 81 Pb 0.83333333333333 0.66666666666667 0.74491137987009 207.200 > 55 82 Pb 0.00000000000000 0.16666666666667 0.25508862012991 207.200 > 82 83 Pb 0.33333333333333 0.16666666666667 0.25508862012991 207.200 > 82 84 Pb 0.66666666666667 0.16666666666667 0.25508862012991 207.200 > 82 85 Pb 0.00000000000000 0.50000000000000 0.25508862012991 207.200 > 82 86 Pb 0.33333333333333 0.50000000000000 0.25508862012991 207.200 > 82 87 Pb 0.66666666666667 0.50000000000000 0.25508862012991 207.200 > 82 88 Pb 0.00000000000000 0.83333333333333 0.25508862012991 207.200 > 82 89 Pb 0.33333333333333 0.83333333333333 0.25508862012991 207.200 > 82 90 Pb 0.66666666666667 0.83333333333333 0.25508862012991 207.200 > 82 91 Pb 0.00000000000000 0.16666666666667 0.58842195346324 207.200 > 82 92 Pb 0.33333333333333 0.16666666666667 0.58842195346324 207.200 > 82 93 Pb 0.66666666666667 0.16666666666667 0.58842195346324 207.200 > 82 94 Pb 0.00000000000000 0.50000000000000 0.58842195346324 207.200 > 82 95 Pb 0.33333333333333 0.50000000000000 0.58842195346324 207.200 > 82 96 Pb 0.66666666666667 0.50000000000000 0.58842195346324 207.200 > 82 97 Pb 0.00000000000000 0.83333333333333 0.58842195346324 207.200 > 82 98 Pb 0.33333333333333 0.83333333333333 0.58842195346324 207.200 > 82 99 Pb 0.66666666666667 0.83333333333333 0.58842195346324 207.200 > 82 100 Pb 0.00000000000000 0.16666666666667 0.92175528679658 207.200 > 82 101 Pb 0.33333333333333 0.16666666666667 0.92175528679658 207.200 > 82 102 Pb 0.66666666666667 0.16666666666667 0.92175528679658 207.200 > 82 103 Pb 0.00000000000000 0.50000000000000 0.92175528679658 207.200 > 82 104 Pb 0.33333333333333 0.50000000000000 0.92175528679658 207.200 > 82 105 Pb 0.66666666666667 0.50000000000000 0.92175528679658 207.200 > 82 106 Pb 0.00000000000000 0.83333333333333 0.92175528679658 207.200 > 82 107 Pb 0.33333333333333 0.83333333333333 0.92175528679658 207.200 > 82 108 Pb 0.66666666666667 0.83333333333333 0.92175528679658 207.200 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7628414 0.0000000 0.0000000 0.0000000 6.7628414 0.0000000 0.0000000 0.0000000 6.2196640 -------------------------- Born effective charges -------------------------- 1 O -3.1503423 0.0000000 0.0000000 0.0000000 -3.1503423 0.0000000 0.0000000 0.0000000 -2.2658136 2 O -3.1503423 0.0000000 0.0000000 0.0000000 -3.1503423 0.0000000 0.0000000 0.0000000 -2.2658136 3 Pb 3.1503423 0.0000000 0.0000000 0.0000000 3.1503423 0.0000000 0.0000000 0.0000000 2.2658136 4 Pb 3.1503423 0.0000000 0.0000000 0.0000000 3.1503423 0.0000000 0.0000000 0.0000000 2.2658136 ---------------------------------------------------------------------------- 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[ 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 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) 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 2026-01-08 04:49:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:49:11]------------------------- 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.989036460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.989036460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.052426790000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 3 Pb 0.50000000000000 0.00000000000000 0.23473413961027 207.200 4 Pb 0.00000000000000 0.50000000000000 0.76526586038973 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.967109380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.967109380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.157280370000001 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.33333333333333 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.33333333333333 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.33333333333333 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.33333333333333 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.33333333333333 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.33333333333333 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.33333333333333 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.33333333333333 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.33333333333333 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.66666666666667 15.999 > 1 20 O 0.50000000000000 0.16666666666667 0.66666666666667 15.999 > 1 21 O 0.83333333333333 0.16666666666667 0.66666666666667 15.999 > 1 22 O 0.16666666666667 0.50000000000000 0.66666666666667 15.999 > 1 23 O 0.50000000000000 0.50000000000000 0.66666666666667 15.999 > 1 24 O 0.83333333333333 0.50000000000000 0.66666666666667 15.999 > 1 25 O 0.16666666666667 0.83333333333333 0.66666666666667 15.999 > 1 26 O 0.50000000000000 0.83333333333333 0.66666666666667 15.999 > 1 27 O 0.83333333333333 0.83333333333333 0.66666666666667 15.999 > 1 28 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 28 29 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 28 30 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 28 31 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 28 32 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 28 33 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 28 34 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 28 35 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 28 36 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 28 37 O 0.00000000000000 0.00000000000000 0.33333333333333 15.999 > 28 38 O 0.33333333333333 0.00000000000000 0.33333333333333 15.999 > 28 39 O 0.66666666666667 0.00000000000000 0.33333333333333 15.999 > 28 40 O 0.00000000000000 0.33333333333333 0.33333333333333 15.999 > 28 41 O 0.33333333333333 0.33333333333333 0.33333333333333 15.999 > 28 42 O 0.66666666666667 0.33333333333333 0.33333333333333 15.999 > 28 43 O 0.00000000000000 0.66666666666667 0.33333333333333 15.999 > 28 44 O 0.33333333333333 0.66666666666667 0.33333333333333 15.999 > 28 45 O 0.66666666666667 0.66666666666667 0.33333333333333 15.999 > 28 46 O 0.00000000000000 0.00000000000000 0.66666666666667 15.999 > 28 47 O 0.33333333333333 0.00000000000000 0.66666666666667 15.999 > 28 48 O 0.66666666666667 0.00000000000000 0.66666666666667 15.999 > 28 49 O 0.00000000000000 0.33333333333333 0.66666666666667 15.999 > 28 50 O 0.33333333333333 0.33333333333333 0.66666666666667 15.999 > 28 51 O 0.66666666666667 0.33333333333333 0.66666666666667 15.999 > 28 52 O 0.00000000000000 0.66666666666667 0.66666666666667 15.999 > 28 53 O 0.33333333333333 0.66666666666667 0.66666666666667 15.999 > 28 54 O 0.66666666666667 0.66666666666667 0.66666666666667 15.999 > 28 55 Pb 0.16666666666667 0.00000000000000 0.07824471320342 207.200 > 55 56 Pb 0.50000000000000 0.00000000000000 0.07824471320342 207.200 > 55 57 Pb 0.83333333333333 0.00000000000000 0.07824471320342 207.200 > 55 58 Pb 0.16666666666667 0.33333333333333 0.07824471320342 207.200 > 55 59 Pb 0.50000000000000 0.33333333333333 0.07824471320342 207.200 > 55 60 Pb 0.83333333333333 0.33333333333333 0.07824471320342 207.200 > 55 61 Pb 0.16666666666667 0.66666666666667 0.07824471320342 207.200 > 55 62 Pb 0.50000000000000 0.66666666666667 0.07824471320342 207.200 > 55 63 Pb 0.83333333333333 0.66666666666667 0.07824471320342 207.200 > 55 64 Pb 0.16666666666667 0.00000000000000 0.41157804653676 207.200 > 55 65 Pb 0.50000000000000 0.00000000000000 0.41157804653676 207.200 > 55 66 Pb 0.83333333333333 0.00000000000000 0.41157804653676 207.200 > 55 67 Pb 0.16666666666667 0.33333333333333 0.41157804653676 207.200 > 55 68 Pb 0.50000000000000 0.33333333333333 0.41157804653676 207.200 > 55 69 Pb 0.83333333333333 0.33333333333333 0.41157804653676 207.200 > 55 70 Pb 0.16666666666667 0.66666666666667 0.41157804653676 207.200 > 55 71 Pb 0.50000000000000 0.66666666666667 0.41157804653676 207.200 > 55 72 Pb 0.83333333333333 0.66666666666667 0.41157804653676 207.200 > 55 73 Pb 0.16666666666667 0.00000000000000 0.74491137987009 207.200 > 55 74 Pb 0.50000000000000 0.00000000000000 0.74491137987009 207.200 > 55 75 Pb 0.83333333333333 0.00000000000000 0.74491137987009 207.200 > 55 76 Pb 0.16666666666667 0.33333333333333 0.74491137987009 207.200 > 55 77 Pb 0.50000000000000 0.33333333333333 0.74491137987009 207.200 > 55 78 Pb 0.83333333333333 0.33333333333333 0.74491137987009 207.200 > 55 79 Pb 0.16666666666667 0.66666666666667 0.74491137987009 207.200 > 55 80 Pb 0.50000000000000 0.66666666666667 0.74491137987009 207.200 > 55 81 Pb 0.83333333333333 0.66666666666667 0.74491137987009 207.200 > 55 82 Pb 0.00000000000000 0.16666666666667 0.25508862012991 207.200 > 82 83 Pb 0.33333333333333 0.16666666666667 0.25508862012991 207.200 > 82 84 Pb 0.66666666666667 0.16666666666667 0.25508862012991 207.200 > 82 85 Pb 0.00000000000000 0.50000000000000 0.25508862012991 207.200 > 82 86 Pb 0.33333333333333 0.50000000000000 0.25508862012991 207.200 > 82 87 Pb 0.66666666666667 0.50000000000000 0.25508862012991 207.200 > 82 88 Pb 0.00000000000000 0.83333333333333 0.25508862012991 207.200 > 82 89 Pb 0.33333333333333 0.83333333333333 0.25508862012991 207.200 > 82 90 Pb 0.66666666666667 0.83333333333333 0.25508862012991 207.200 > 82 91 Pb 0.00000000000000 0.16666666666667 0.58842195346324 207.200 > 82 92 Pb 0.33333333333333 0.16666666666667 0.58842195346324 207.200 > 82 93 Pb 0.66666666666667 0.16666666666667 0.58842195346324 207.200 > 82 94 Pb 0.00000000000000 0.50000000000000 0.58842195346324 207.200 > 82 95 Pb 0.33333333333333 0.50000000000000 0.58842195346324 207.200 > 82 96 Pb 0.66666666666667 0.50000000000000 0.58842195346324 207.200 > 82 97 Pb 0.00000000000000 0.83333333333333 0.58842195346324 207.200 > 82 98 Pb 0.33333333333333 0.83333333333333 0.58842195346324 207.200 > 82 99 Pb 0.66666666666667 0.83333333333333 0.58842195346324 207.200 > 82 100 Pb 0.00000000000000 0.16666666666667 0.92175528679658 207.200 > 82 101 Pb 0.33333333333333 0.16666666666667 0.92175528679658 207.200 > 82 102 Pb 0.66666666666667 0.16666666666667 0.92175528679658 207.200 > 82 103 Pb 0.00000000000000 0.50000000000000 0.92175528679658 207.200 > 82 104 Pb 0.33333333333333 0.50000000000000 0.92175528679658 207.200 > 82 105 Pb 0.66666666666667 0.50000000000000 0.92175528679658 207.200 > 82 106 Pb 0.00000000000000 0.83333333333333 0.92175528679658 207.200 > 82 107 Pb 0.33333333333333 0.83333333333333 0.92175528679658 207.200 > 82 108 Pb 0.66666666666667 0.83333333333333 0.92175528679658 207.200 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.7628414 0.0000000 0.0000000 0.0000000 6.7628414 0.0000000 0.0000000 0.0000000 6.2196640 -------------------------- Born effective charges -------------------------- 1 O -3.1503423 0.0000000 0.0000000 0.0000000 -3.1503423 0.0000000 0.0000000 0.0000000 -2.2658136 2 O -3.1503423 0.0000000 0.0000000 0.0000000 -3.1503423 0.0000000 0.0000000 0.0000000 -2.2658136 3 Pb 3.1503423 0.0000000 0.0000000 0.0000000 3.1503423 0.0000000 0.0000000 0.0000000 2.2658136 4 Pb 3.1503423 0.0000000 0.0000000 0.0000000 3.1503423 0.0000000 0.0000000 0.0000000 2.2658136 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 10 ] 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: 0.96, Number of G-points: 293, Lambda: 0.26 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/168) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 168 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 2.475 ( 0.000 0.000 -0.000) 0.000 2.475 ( 0.000 0.000 -0.000) 0.000 4.382 ( -0.000 0.000 0.000) 0.000 7.677 ( -0.000 0.000 0.000) 0.000 7.677 ( -0.000 0.000 -0.000) 0.000 10.252 ( 0.000 -0.000 0.000) 0.000 11.649 ( 0.000 0.000 0.000) 0.000 12.180 ( -0.000 0.000 0.000) 0.000 12.180 ( -0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/168) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.215 ( 11.861 0.000 0.000) 11.861 0.472 ( 23.585 0.000 0.000) 23.585 0.532 ( 26.763 0.000 0.000) 26.763 2.464 ( -1.198 0.000 0.000) 1.198 2.558 ( 8.304 0.000 0.000) 8.304 4.370 ( -1.209 0.000 0.000) 1.209 7.812 ( 13.728 0.000 0.000) 13.728 10.205 ( -4.691 0.000 0.000) 4.691 11.565 ( -8.404 0.000 0.000) 8.404 12.148 ( -3.373 0.000 0.000) 3.373 12.178 ( -0.442 0.000 0.000) 0.442 12.932 ( -1.670 0.000 0.000) 1.670 ======================= Grid point 2 (3/168) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 13.844 0.000 0.000) 13.844 0.897 ( 20.200 0.000 0.000) 20.200 1.017 ( 23.065 0.000 0.000) 23.065 2.429 ( -2.356 0.000 0.000) 2.356 2.776 ( 13.632 0.000 0.000) 13.632 4.334 ( -2.540 0.000 0.000) 2.540 8.187 ( 24.505 0.000 0.000) 24.505 10.083 ( -7.442 0.000 0.000) 7.442 11.344 ( -14.089 0.000 0.000) 14.089 12.050 ( -6.730 0.000 0.000) 6.730 12.157 ( -1.676 0.000 0.000) 1.676 12.880 ( -3.775 0.000 0.000) 3.775 ======================= Grid point 3 (4/168) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 15.260 0.000 0.000) 15.260 1.248 ( 16.321 0.000 0.000) 16.321 1.409 ( 17.274 0.000 0.000) 17.274 2.373 ( -3.459 0.000 0.000) 3.459 3.061 ( 15.355 0.000 0.000) 15.355 4.272 ( -3.932 0.000 0.000) 3.932 8.727 ( 30.659 0.000 0.000) 30.659 9.938 ( -7.113 0.000 0.000) 7.113 11.039 ( -17.067 0.000 0.000) 17.067 11.888 ( -10.136 0.000 0.000) 10.136 12.118 ( -2.179 0.000 0.000) 2.179 12.784 ( -6.212 0.000 0.000) 6.212 ======================= Grid point 4 (5/168) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 15.529 0.000 0.000) 15.529 1.529 ( 12.945 0.000 0.000) 12.945 1.673 ( 9.904 0.000 0.000) 9.904 2.296 ( -4.526 0.000 0.000) 4.526 3.350 ( 14.307 0.000 0.000) 14.307 4.184 ( -5.112 0.000 0.000) 5.112 9.340 ( 32.230 0.000 0.000) 32.230 9.829 ( -3.722 0.000 0.000) 3.722 10.701 ( -17.653 0.000 0.000) 17.653 11.658 ( -13.754 0.000 0.000) 13.754 12.085 ( -0.927 0.000 0.000) 0.927 12.643 ( -8.314 0.000 0.000) 8.314 ======================= Grid point 5 (6/168) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.335 ( 14.289 0.000 0.000) 14.289 1.753 ( 10.332 0.000 0.000) 10.332 1.786 ( 1.830 0.000 0.000) 1.830 2.198 ( -5.624 0.000 0.000) 5.624 3.602 ( 11.728 0.000 0.000) 11.728 4.077 ( -5.959 0.000 0.000) 5.959 9.807 ( 1.673 0.000 0.000) 1.673 9.948 ( 30.395 0.000 0.000) 30.395 10.372 ( -16.085 0.000 0.000) 16.085 11.355 ( -17.755 0.000 0.000) 17.755 12.093 ( 1.984 0.000 0.000) 1.984 12.471 ( -9.196 0.000 0.000) 9.196 ======================= Grid point 6 (7/168) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 11.084 0.000 0.000) 11.084 1.747 ( -5.585 0.000 0.000) 5.585 1.932 ( 8.368 0.000 0.000) 8.368 2.078 ( -6.858 0.000 0.000) 6.858 3.801 ( 8.952 0.000 0.000) 8.952 3.953 ( -6.996 0.000 0.000) 6.996 9.896 ( 7.545 0.000 0.000) 7.545 10.093 ( -12.599 0.000 0.000) 12.599 10.500 ( 26.626 0.000 0.000) 26.626 10.970 ( -22.153 0.000 0.000) 22.153 12.165 ( 5.508 0.000 0.000) 5.508 12.300 ( -8.232 0.000 0.000) 8.232 ======================= Grid point 14 (8/168) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.044 ( 0.634 0.634 0.000) 0.896 0.280 ( 6.561 6.561 0.000) 9.278 0.994 ( 24.342 24.342 0.000) 34.425 2.493 ( 0.891 0.891 0.000) 1.260 2.601 ( 6.217 6.217 0.000) 8.792 4.360 ( -1.128 -1.128 0.000) 1.595 7.580 ( -4.039 -4.039 0.000) 5.712 10.202 ( -3.769 -3.769 0.000) 5.331 11.485 ( -8.098 -8.098 0.000) 11.452 11.998 ( -9.427 -9.427 0.000) 13.331 12.286 ( 5.157 5.157 0.000) 7.293 13.086 ( 6.768 6.768 0.000) 9.571 ======================= Grid point 15 (9/168) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 510 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 11.454 0.022 0.000) 11.454 0.473 ( 22.867 -24.273 0.000) 33.348 1.428 ( 20.423 23.089 0.000) 30.826 2.477 ( -1.881 4.169 0.000) 4.573 2.799 ( 13.201 2.959 0.000) 13.529 4.326 ( -2.405 -0.898 0.000) 2.567 7.768 ( 20.176 -29.201 0.000) 35.493 10.063 ( -9.587 -5.076 0.000) 10.848 11.266 ( -14.220 -8.031 0.000) 16.331 11.794 ( -11.886 -16.605 0.000) 20.421 12.365 ( 3.115 11.629 0.000) 12.039 13.130 ( -1.084 18.893 0.000) 18.924 ======================= Grid point 16 (10/168) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 510 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 14.049 -3.371 0.000) 14.448 0.879 ( 19.053 -22.099 0.000) 29.179 1.772 ( 15.062 21.541 0.000) 26.285 2.430 ( -2.996 5.266 0.000) 6.058 3.078 ( 15.122 2.044 0.000) 15.260 4.266 ( -3.760 -0.579 0.000) 3.805 8.261 ( 29.268 -38.649 0.000) 48.481 9.867 ( -9.808 -9.162 0.000) 13.422 10.955 ( -17.544 -8.762 0.000) 19.611 11.536 ( -14.893 -23.699 0.000) 27.990 12.411 ( 1.937 17.855 0.000) 17.960 13.070 ( -4.724 24.065 0.000) 24.524 ======================= Grid point 17 (11/168) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 510 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 14.552 -5.257 0.000) 15.472 1.203 ( 14.383 -19.292 0.000) 24.063 2.005 ( 9.030 19.883 0.000) 21.838 2.364 ( -3.695 6.406 0.000) 7.395 3.364 ( 14.137 1.560 0.000) 14.223 4.182 ( -4.924 -0.206 0.000) 4.928 8.847 ( 30.544 -43.662 0.000) 53.285 9.715 ( -5.234 -12.258 0.000) 13.329 10.605 ( -18.446 -10.197 0.000) 21.077 11.221 ( -17.710 -30.895 0.000) 35.611 12.447 ( 1.943 23.512 0.000) 23.592 12.958 ( -6.756 26.879 0.000) 27.715 ======================= Grid point 18 (12/168) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 510 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 12.701 -7.145 0.000) 14.573 1.427 ( 8.649 -16.751 0.000) 18.852 2.125 ( 3.797 18.231 0.000) 18.623 2.290 ( -3.899 8.352 0.000) 9.217 3.613 ( 11.586 1.218 0.000) 11.649 4.079 ( -5.773 0.182 0.000) 5.776 9.400 ( 24.999 -48.551 0.000) 54.609 9.698 ( 5.117 -11.814 0.000) 12.874 10.256 ( -17.357 -12.789 0.000) 21.560 10.857 ( -19.988 -36.963 0.000) 42.021 12.494 ( 3.066 27.884 0.000) 28.052 12.819 ( -7.397 29.005 0.000) 29.933 ======================= Grid point 19 (13/168) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 510 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 7.558 -10.195 0.000) 12.691 1.522 ( 0.822 -14.022 0.000) 14.046 2.173 ( 1.925 15.775 0.000) 15.892 2.220 ( -3.140 11.738 0.000) 12.151 3.809 ( 8.800 0.905 0.000) 8.847 3.958 ( -6.821 0.560 0.000) 6.844 9.708 ( 10.805 -27.156 0.000) 29.226 9.948 ( -14.372 -17.423 0.000) 22.585 10.009 ( 23.142 -33.545 0.000) 40.754 10.451 ( -22.089 -39.427 0.000) 45.193 12.570 ( 4.887 30.225 0.000) 30.617 12.682 ( -6.620 30.385 0.000) 31.098 ======================= Grid point 28 (14/168) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.121 ( 3.967 3.967 0.000) 5.610 0.499 ( 5.069 5.069 0.000) 7.169 1.842 ( 19.405 19.405 0.000) 27.443 2.542 ( 1.589 1.589 0.000) 2.247 2.919 ( 9.763 9.763 0.000) 13.807 4.299 ( -1.949 -1.949 0.000) 2.756 7.427 ( -4.077 -4.077 0.000) 5.765 9.869 ( -13.810 -13.810 0.000) 19.530 11.040 ( -15.100 -15.100 0.000) 21.354 11.452 ( -18.919 -18.919 0.000) 26.755 12.566 ( 9.311 9.311 0.000) 13.168 13.417 ( 9.582 9.582 0.000) 13.551 ======================= Grid point 29 (15/168) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 510 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 20.987 -18.052 0.000) 27.682 0.657 ( 10.767 -0.610 0.000) 10.784 2.165 ( 13.942 18.834 0.000) 23.433 2.541 ( -1.238 5.276 0.000) 5.420 3.153 ( 13.646 6.136 0.000) 14.962 4.249 ( -3.185 -1.206 0.000) 3.405 7.555 ( 14.642 -30.327 0.000) 33.676 9.588 ( -13.839 -18.333 0.000) 22.969 10.701 ( -19.606 -17.435 0.000) 26.237 11.059 ( -21.895 -25.593 0.000) 33.681 12.728 ( 7.616 14.846 0.000) 16.686 13.510 ( 0.854 18.806 0.000) 18.825 ======================= Grid point 30 (16/168) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 510 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 17.318 -16.503 0.000) 23.922 0.889 ( 12.704 -3.383 0.000) 13.146 2.374 ( 7.654 18.094 0.000) 19.647 2.507 ( -1.987 7.491 0.000) 7.750 3.418 ( 13.339 4.320 0.000) 14.021 4.177 ( -4.288 -0.320 0.000) 4.300 7.905 ( 20.127 -50.004 0.000) 53.903 9.389 ( -5.611 -20.022 0.000) 20.794 10.291 ( -23.003 -22.582 0.000) 32.234 10.617 ( -23.295 -30.764 0.000) 38.588 12.865 ( 6.783 19.512 0.000) 20.657 13.476 ( -3.865 23.933 0.000) 24.243 ======================= Grid point 31 (17/168) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 510 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 10.623 -5.106 0.000) 11.787 1.134 ( 11.478 -13.336 0.000) 17.595 2.464 ( 2.013 16.743 0.000) 16.864 2.472 ( -1.438 9.589 0.000) 9.696 3.655 ( 11.009 3.262 0.000) 11.482 4.086 ( -5.130 0.619 0.000) 5.167 8.303 ( 21.276 -61.200 0.000) 64.793 9.389 ( 5.357 -19.551 0.000) 20.271 9.804 ( -27.417 -34.942 0.000) 44.414 10.193 ( -20.063 -29.606 0.000) 35.763 12.994 ( 6.604 23.159 0.000) 24.082 13.378 ( -6.041 26.249 0.000) 26.935 ======================= Grid point 32 (18/168) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 510 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 4.621 -7.268 0.000) 8.613 1.283 ( 3.739 -10.104 0.000) 10.774 2.458 ( 0.089 12.111 0.000) 12.111 2.470 ( -0.751 14.687 0.000) 14.706 3.840 ( 8.238 2.417 0.000) 8.586 3.978 ( -6.204 1.548 0.000) 6.395 8.743 ( 24.770 -60.283 0.000) 65.173 9.259 ( -28.260 -49.843 0.000) 57.298 9.568 ( 12.383 -21.269 0.000) 24.611 9.846 ( -16.165 -25.117 0.000) 29.869 13.122 ( 6.731 25.612 0.000) 26.481 13.253 ( -6.737 26.694 0.000) 27.531 ======================= Grid point 42 (19/168) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.320 ( 6.033 6.033 0.000) 8.532 0.716 ( 6.827 6.827 0.000) 9.654 2.484 ( 13.923 13.923 0.000) 19.689 2.611 ( 2.004 2.004 0.000) 2.834 3.317 ( 10.501 10.501 0.000) 14.850 4.218 ( -2.068 -2.068 0.000) 2.924 7.139 ( -13.306 -13.306 0.000) 18.818 9.233 ( -16.583 -16.583 0.000) 23.452 10.301 ( -23.554 -23.554 0.000) 33.310 10.543 ( -28.036 -28.036 0.000) 39.649 12.986 ( 12.050 12.050 0.000) 17.042 13.765 ( 7.831 7.831 0.000) 11.074 ======================= Grid point 43 (20/168) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 510 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 18.152 -8.135 0.000) 19.891 0.897 ( 10.995 4.603 0.000) 11.920 2.630 ( 0.326 4.958 0.000) 4.969 2.691 ( 7.246 14.408 0.000) 16.127 3.535 ( 11.500 7.724 0.000) 13.853 4.169 ( -2.983 -0.495 0.000) 3.024 7.012 ( -0.194 -41.053 0.000) 41.053 9.003 ( -6.597 -18.745 0.000) 19.872 9.773 ( -32.621 -29.098 0.000) 43.713 10.015 ( -24.734 -33.249 0.000) 41.440 13.198 ( 10.100 15.128 0.000) 18.190 13.835 ( 0.071 13.132 0.000) 13.132 ======================= Grid point 44 (21/168) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 510 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 15.358 -6.582 0.000) 16.709 1.100 ( 9.087 3.561 0.000) 9.760 2.638 ( 0.859 7.365 0.000) 7.415 2.763 ( 0.526 14.051 0.000) 14.061 3.743 ( 9.763 5.874 0.000) 11.394 4.104 ( -3.801 1.255 0.000) 4.003 7.145 ( 14.612 -56.625 0.000) 58.480 8.974 ( 3.009 -22.795 0.000) 22.993 9.054 ( -40.459 -39.264 0.000) 56.379 9.608 ( -18.052 -33.837 0.000) 38.352 13.380 ( 8.840 17.016 0.000) 19.175 13.789 ( -4.327 16.261 0.000) 16.827 ======================= Grid point 45 (22/168) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 510 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 7.559 -1.908 0.000) 7.796 1.213 ( 1.963 1.745 0.000) 2.626 2.671 ( 2.643 9.812 0.000) 10.162 2.731 ( -3.085 12.282 0.000) 12.664 3.906 ( 7.098 4.418 0.000) 8.360 4.021 ( -4.960 2.926 0.000) 5.759 7.581 ( 30.143 -57.786 0.000) 65.175 8.268 ( -39.653 -49.971 0.000) 63.793 9.093 ( 8.868 -28.055 0.000) 29.423 9.307 ( -13.268 -32.134 0.000) 34.765 13.541 ( 7.853 17.868 0.000) 19.518 13.681 ( -6.602 17.690 0.000) 18.881 ======================= Grid point 56 (23/168) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 10.758 10.758 0.000) 15.214 1.052 ( 10.464 10.464 0.000) 14.798 2.702 ( 2.926 2.926 0.000) 4.138 2.914 ( 8.322 8.322 0.000) 11.769 3.703 ( 9.231 9.231 0.000) 13.054 4.156 ( -0.898 -0.898 0.000) 1.270 6.382 ( -22.484 -22.484 0.000) 31.797 8.701 ( -12.212 -12.212 0.000) 17.270 9.204 ( -33.242 -33.242 0.000) 47.011 9.323 ( -34.397 -34.397 0.000) 48.645 13.456 ( 11.755 11.755 0.000) 16.625 13.995 ( 4.078 4.078 0.000) 5.768 ======================= Grid point 57 (24/168) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 510 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 18.353 7.330 0.000) 19.762 1.251 ( 8.814 11.127 0.000) 14.195 2.758 ( 3.294 5.422 0.000) 6.345 2.998 ( 0.326 10.006 0.000) 10.011 3.874 ( 8.065 7.303 0.000) 10.880 4.132 ( -1.674 1.580 0.000) 2.302 6.210 ( 5.775 -37.849 0.000) 38.287 8.363 ( -49.071 -31.377 0.000) 58.245 8.534 ( -5.228 -22.398 0.000) 23.000 8.854 ( -17.902 -44.139 0.000) 47.631 13.658 ( 9.357 12.054 0.000) 15.260 14.013 ( -1.768 7.365 0.000) 7.574 ======================= Grid point 58 (25/168) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 510 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 11.577 9.694 0.000) 15.100 1.346 ( 0.076 11.329 0.000) 11.329 2.840 ( 5.160 7.924 0.000) 9.456 2.944 ( -5.006 9.894 0.000) 11.088 4.005 ( 5.509 5.634 0.000) 7.880 4.087 ( -3.127 3.819 0.000) 4.936 6.600 ( 33.227 -41.853 0.000) 53.439 7.407 ( -48.033 -37.697 0.000) 61.059 8.497 ( 1.450 -33.361 0.000) 33.392 8.596 ( -9.079 -41.332 0.000) 42.317 13.820 ( 7.424 11.326 0.000) 13.542 13.943 ( -5.217 9.760 0.000) 11.067 ======================= Grid point 70 (26/168) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 17.461 17.461 0.000) 24.693 1.474 ( 10.443 10.443 0.000) 14.769 2.863 ( 5.801 5.801 0.000) 8.203 3.131 ( 3.173 3.173 0.000) 4.487 4.010 ( 6.406 6.406 0.000) 9.059 4.158 ( 0.862 0.862 0.000) 1.219 5.780 ( -4.791 -4.791 0.000) 6.776 7.803 ( -37.483 -37.483 0.000) 53.009 8.000 ( -32.125 -32.125 0.000) 45.432 8.130 ( -18.810 -18.810 0.000) 26.601 13.854 ( 8.457 8.457 0.000) 11.959 14.091 ( 1.169 1.169 0.000) 1.653 ======================= Grid point 71 (27/168) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 510 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( 11.587 15.215 0.000) 19.125 1.597 ( 1.086 12.818 0.000) 12.863 2.989 ( 7.115 7.784 0.000) 10.546 3.112 ( -4.625 7.159 0.000) 8.523 4.110 ( 3.868 4.855 0.000) 6.208 4.157 ( -1.107 3.112 0.000) 3.304 6.046 ( 30.920 -13.842 0.000) 33.877 6.860 ( -49.943 -18.628 0.000) 53.304 7.746 ( -2.370 -45.066 0.000) 45.129 7.836 ( -10.843 -33.987 0.000) 35.674 13.989 ( 5.672 6.564 0.000) 8.675 14.072 ( -2.819 4.043 0.000) 4.929 ======================= Grid point 84 (28/168) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 8.034 8.034 0.000) 11.362 1.773 ( 4.179 4.179 0.000) 5.910 3.131 ( 6.242 6.242 0.000) 8.827 3.193 ( 0.543 0.543 0.000) 0.768 4.181 ( 2.329 2.329 0.000) 3.294 4.197 ( 0.734 0.734 0.000) 1.037 6.099 ( 18.494 18.494 0.000) 26.154 6.583 ( -20.530 -20.530 0.000) 29.033 7.053 ( -14.115 -14.115 0.000) 19.962 7.248 ( -24.704 -24.704 0.000) 34.937 14.081 ( 3.073 3.073 0.000) 4.346 14.110 ( 0.098 0.098 0.000) 0.138 ======================= Grid point 169 (29/168) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.248 ( 0.000 0.000 12.146) 12.146 0.248 ( 0.000 0.000 12.146) 12.146 0.279 ( 0.000 0.000 13.698) 13.698 2.466 ( 0.000 0.000 -0.876) 0.876 2.466 ( -0.000 -0.000 -0.876) 0.876 4.371 ( 0.000 0.000 -1.067) 1.067 7.696 ( -0.000 0.000 1.843) 1.843 7.696 ( 0.000 0.000 1.843) 1.843 10.238 ( -0.000 0.000 -1.361) 1.361 12.157 ( -0.000 -0.000 -2.306) 2.306 12.157 ( 0.000 0.000 -2.306) 2.306 14.037 ( -0.000 -0.000 0.664) 0.664 ======================= Grid point 170 (30/168) ======================= q-point: ( 0.08 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( 6.698 0.000 8.820) 11.075 0.531 ( 20.721 0.000 5.402) 21.413 0.580 ( 22.919 0.000 4.611) 23.378 2.455 ( -1.179 0.000 -0.858) 1.458 2.563 ( 8.809 0.000 0.001) 8.809 4.357 ( -1.288 0.000 -1.255) 1.799 7.831 ( 13.717 0.000 1.833) 13.839 9.632 ( 90.587 0.000 -81.075) 121.570 10.231 ( 3.407 0.000 -7.569) 8.301 12.118 ( -4.412 0.000 -1.837) 4.779 12.125 ( -3.265 0.000 -2.203) 3.939 13.613 ( -30.004 0.000 19.268) 35.658 ======================= Grid point 171 (31/168) ======================= q-point: ( 0.15 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 11.284 0.000 3.632) 11.854 0.924 ( 19.307 0.000 2.673) 19.491 1.019 ( 21.665 0.000 0.438) 21.669 2.421 ( -2.321 0.000 -0.806) 2.457 2.786 ( 13.813 0.000 0.779) 13.835 4.321 ( -2.447 0.000 -1.290) 2.766 8.205 ( 24.472 0.000 1.794) 24.537 10.045 ( -5.447 0.000 -3.294) 6.365 10.814 ( 25.203 0.000 -45.873) 52.341 11.976 ( -9.774 0.000 -6.178) 11.563 12.031 ( -6.526 0.000 -1.907) 6.799 13.161 ( -15.886 0.000 16.058) 22.588 ======================= Grid point 172 (32/168) ======================= q-point: ( 0.23 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 13.848 0.000 0.272) 13.851 1.264 ( 15.853 0.000 1.493) 15.923 1.394 ( 16.856 0.000 -1.231) 16.901 2.366 ( -3.409 0.000 -0.726) 3.486 3.073 ( 15.403 0.000 1.072) 15.440 4.263 ( -3.543 0.000 -0.853) 3.644 8.744 ( 30.587 0.000 1.697) 30.635 9.914 ( -7.130 0.000 -2.250) 7.477 10.968 ( -6.057 0.000 -9.265) 11.069 11.814 ( -5.054 0.000 -21.445) 22.033 11.873 ( -9.861 0.000 -1.451) 9.967 12.956 ( -7.393 0.000 11.897) 14.007 ======================= Grid point 173 (33/168) ======================= q-point: ( 0.31 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 14.839 0.000 -1.603) 14.925 1.537 ( 12.640 0.000 0.787) 12.664 1.655 ( 9.939 0.000 -1.599) 10.067 2.290 ( -4.463 0.000 -0.619) 4.506 3.363 ( 14.349 0.000 1.206) 14.399 4.186 ( -4.490 0.000 0.129) 4.491 9.355 ( 32.106 0.000 1.513) 32.142 9.797 ( -4.411 0.000 -3.303) 5.511 10.714 ( -17.218 0.000 1.183) 17.258 11.649 ( -13.439 0.000 -0.888) 13.468 11.790 ( 2.002 0.000 -23.459) 23.545 12.813 ( -8.384 0.000 11.870) 14.532 ======================= Grid point 174 (34/168) ======================= q-point: ( 0.38 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 14.140 0.000 -2.332) 14.330 1.756 ( 10.117 0.000 0.302) 10.121 1.769 ( 1.806 0.000 -1.604) 2.415 2.194 ( -5.542 0.000 -0.481) 5.562 3.617 ( 11.883 0.000 1.440) 11.970 4.090 ( -5.439 0.000 1.260) 5.583 9.764 ( 1.381 0.000 -4.277) 4.494 9.960 ( 30.211 0.000 1.221) 30.235 10.374 ( -17.185 0.000 0.044) 17.185 11.352 ( -17.435 0.000 -0.283) 17.437 11.883 ( 7.677 0.000 -16.035) 17.778 12.614 ( -12.304 0.000 9.734) 15.689 ======================= Grid point 175 (35/168) ======================= q-point: ( 0.46 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 11.265 0.000 -2.258) 11.489 1.728 ( -5.803 0.000 -1.855) 6.093 1.932 ( 8.213 0.000 -0.045) 8.213 2.075 ( -6.746 0.000 -0.297) 6.752 3.820 ( 9.124 0.000 1.797) 9.299 3.973 ( -6.877 0.000 1.880) 7.130 9.857 ( 8.203 0.000 -3.917) 9.090 10.072 ( -13.788 0.000 -2.179) 13.959 10.508 ( 26.382 0.000 0.813) 26.394 10.974 ( -21.860 0.000 0.301) 21.862 12.082 ( 12.680 0.000 -6.260) 14.141 12.351 ( -14.461 0.000 3.267) 14.825 ======================= Grid point 183 (36/168) ======================= q-point: ( 0.08 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.234 ( -0.682 -0.682 11.053) 11.094 0.373 ( 4.243 4.243 7.712) 9.772 1.007 ( 22.997 22.997 1.465) 32.556 2.502 ( 1.215 1.215 0.582) 1.815 2.590 ( 6.154 6.154 -1.016) 8.762 4.346 ( -1.151 -1.151 -1.307) 2.088 7.618 ( -3.394 -3.394 3.498) 5.939 10.167 ( -4.527 -4.527 -3.243) 7.176 10.445 ( 46.694 46.694 -67.855) 94.683 11.983 ( -9.073 -9.073 -1.578) 12.928 12.189 ( 1.600 1.600 -3.272) 3.979 13.448 ( -13.053 -13.053 16.252) 24.594 ======================= Grid point 184 (37/168) ======================= q-point: ( 0.15 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 12.928 -8.716 2.527) 15.795 0.543 ( 16.569 -13.524 5.365) 22.050 1.421 ( 19.659 22.262 -0.455) 29.703 2.481 ( -2.161 5.292 0.207) 5.720 2.800 ( 13.713 2.020 -0.048) 13.861 4.313 ( -2.303 -0.877 -1.274) 2.774 7.800 ( 19.436 -27.882 2.961) 34.117 10.021 ( -9.361 -5.691 -3.712) 11.567 10.997 ( 10.518 10.538 -26.130) 30.074 11.771 ( -12.668 -14.307 -1.781) 19.192 12.194 ( -0.349 10.569 -10.616) 14.984 13.240 ( -7.338 7.280 7.993) 13.067 ======================= Grid point 185 (38/168) ======================= q-point: ( 0.23 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 12.817 -4.294 -0.079) 13.517 0.905 ( 18.217 -20.239 2.402) 27.336 1.755 ( 14.719 20.901 -1.504) 25.608 2.431 ( -3.039 6.112 0.004) 6.826 3.085 ( 15.338 1.493 0.590) 15.422 4.258 ( -3.381 -0.560 -0.837) 3.528 8.278 ( 28.419 -38.502 1.413) 47.876 9.832 ( -9.561 -9.521 -3.301) 13.892 10.948 ( -12.398 -4.867 -1.334) 13.386 11.510 ( -14.278 -20.621 -2.797) 25.237 12.199 ( 1.049 21.391 -17.928) 27.930 13.146 ( -3.629 16.913 6.194) 18.373 ======================= Grid point 186 (39/168) ======================= q-point: ( 0.31 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 13.911 -5.731 -1.790) 15.152 1.219 ( 14.036 -18.036 1.426) 22.898 1.984 ( 9.002 19.214 -1.849) 21.298 2.366 ( -3.623 7.222 0.044) 8.080 3.374 ( 14.268 1.246 0.925) 14.352 4.183 ( -4.328 -0.226 0.110) 4.335 8.848 ( 29.725 -44.625 -0.169) 53.619 9.683 ( -5.099 -11.629 -3.019) 13.052 10.628 ( -18.883 -9.588 2.138) 21.285 11.213 ( -16.707 -29.055 -0.883) 33.528 12.239 ( 3.269 28.281 -17.501) 33.419 13.062 ( -5.673 21.472 7.792) 23.536 ======================= Grid point 187 (40/168) ======================= q-point: ( 0.38 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 12.689 -7.372 -2.353) 14.863 1.436 ( 8.148 -15.720 0.670) 17.719 2.106 ( 4.001 17.496 -1.692) 18.027 2.293 ( -3.874 9.218 0.141) 10.000 3.626 ( 11.777 1.018 1.258) 11.887 4.091 ( -5.284 0.102 1.187) 5.416 9.380 ( 23.308 -48.298 -2.226) 53.675 9.678 ( 6.815 -11.997 -1.630) 13.894 10.263 ( -18.442 -12.260 0.372) 22.148 10.864 ( -19.492 -36.354 0.689) 41.255 12.334 ( 6.771 31.519 -12.701) 34.650 12.917 ( -9.340 25.135 6.838) 27.672 ======================= Grid point 188 (41/168) ======================= q-point: ( 0.46 0.08 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 8.160 -9.970 -1.852) 13.016 1.518 ( -0.039 -13.284 -0.553) 13.296 2.162 ( 2.523 15.357 -0.988) 15.595 2.220 ( -3.538 12.194 -0.123) 12.697 3.826 ( 8.984 0.747 1.653) 9.165 3.976 ( -6.721 0.429 1.762) 6.962 9.674 ( 11.531 -25.368 -3.453) 28.079 9.932 ( -15.489 -16.414 -1.687) 22.631 10.015 ( 23.444 -34.821 0.587) 41.981 10.461 ( -22.197 -39.646 0.992) 45.448 12.500 ( 10.232 31.388 -5.513) 33.471 12.713 ( -11.339 28.747 1.893) 30.960 ======================= Grid point 197 (42/168) ======================= q-point: ( 0.15 0.15 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.231 ( 1.440 1.440 8.144) 8.395 0.536 ( 4.145 4.145 3.242) 6.699 1.821 ( 18.760 18.760 -1.810) 26.592 2.563 ( 1.956 1.956 1.855) 3.331 2.907 ( 9.746 9.746 -1.198) 13.835 4.287 ( -1.829 -1.829 -1.162) 2.835 7.469 ( -4.722 -4.722 3.589) 7.581 9.827 ( -13.177 -13.177 -3.744) 19.007 11.019 ( -8.243 -8.243 -2.558) 11.935 11.449 ( -18.692 -18.692 -0.349) 26.437 12.409 ( 10.738 10.738 -15.277) 21.541 13.391 ( 7.183 7.183 -0.811) 10.191 ======================= Grid point 198 (43/168) ======================= q-point: ( 0.23 0.15 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 18.224 -15.347 2.099) 23.917 0.681 ( 10.792 -1.934 2.194) 11.181 2.134 ( 13.456 17.946 -2.748) 22.599 2.564 ( -1.174 6.639 1.931) 7.013 3.148 ( 14.102 5.527 -0.560) 15.157 4.242 ( -2.845 -1.115 -0.741) 3.144 7.571 ( 13.055 -30.735 1.239) 33.416 9.564 ( -12.771 -16.924 -1.976) 21.294 10.739 ( -19.083 -16.481 3.605) 25.471 11.059 ( -21.743 -25.397 -0.085) 33.433 12.592 ( 8.380 18.104 -13.925) 24.329 13.490 ( 2.804 16.504 -0.807) 16.760 ======================= Grid point 199 (44/168) ======================= q-point: ( 0.31 0.15 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 14.739 -10.268 -1.613) 18.035 0.934 ( 14.305 -8.575 2.932) 16.934 2.333 ( 7.132 16.358 -3.225) 18.134 2.536 ( -1.458 9.736 2.030) 10.051 3.420 ( 13.666 3.839 0.175) 14.196 4.178 ( -3.779 -0.326 0.083) 3.794 7.896 ( 19.310 -50.049 -1.045) 53.655 9.381 ( -5.242 -18.465 -0.626) 19.205 10.325 ( -23.416 -22.142 3.139) 32.379 10.617 ( -23.497 -31.313 0.066) 39.149 12.744 ( 7.675 22.987 -11.734) 26.926 13.495 ( -2.234 21.060 1.895) 21.263 ======================= Grid point 200 (45/168) ======================= q-point: ( 0.38 0.15 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 11.659 -7.414 -2.173) 13.987 1.178 ( 10.050 -9.842 2.355) 14.262 2.415 ( 2.038 13.760 -2.604) 14.152 2.512 ( -1.216 13.097 1.676) 13.259 3.663 ( 11.286 2.914 0.744) 11.680 4.096 ( -4.733 0.484 0.988) 4.859 8.292 ( 21.848 -60.283 -1.071) 64.129 9.379 ( 4.922 -18.851 -0.924) 19.505 9.834 ( -27.570 -33.767 2.717) 43.677 10.185 ( -20.615 -30.862 -0.779) 37.122 12.898 ( 8.548 25.806 -8.615) 28.517 13.409 ( -6.508 23.676 2.489) 24.680 ======================= Grid point 201 (46/168) ======================= q-point: ( 0.46 0.15 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 6.187 -7.470 -1.057) 9.757 1.298 ( 2.033 -8.576 0.776) 8.848 2.444 ( 1.523 13.316 -0.957) 13.437 2.480 ( -2.023 14.045 0.453) 14.197 3.853 ( 8.457 2.126 1.234) 8.807 3.992 ( -6.161 1.310 1.422) 6.457 8.750 ( 25.794 -58.885 0.632) 64.289 9.282 ( -28.874 -48.483 2.156) 56.470 9.550 ( 12.165 -21.472 -1.760) 24.741 9.829 ( -16.464 -26.001 -1.676) 30.821 13.074 ( 9.504 26.524 -4.335) 28.506 13.256 ( -9.047 25.570 -0.009) 27.123 ======================= Grid point 211 (47/168) ======================= q-point: ( 0.23 0.23 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( 5.544 5.544 4.621) 9.101 0.727 ( 6.428 6.428 0.990) 9.145 2.429 ( 12.117 12.117 -4.026) 17.602 2.663 ( 3.874 3.874 3.725) 6.626 3.307 ( 10.580 10.580 -1.067) 15.001 4.214 ( -1.832 -1.832 -0.437) 2.627 7.142 ( -14.024 -14.024 0.058) 19.833 9.238 ( -15.327 -15.327 0.734) 21.688 10.340 ( -24.144 -24.144 3.674) 34.341 10.542 ( -28.126 -28.126 -0.109) 39.776 12.892 ( 13.374 13.374 -9.832) 21.317 13.735 ( 8.559 8.559 -1.989) 12.267 ======================= Grid point 212 (48/168) ======================= q-point: ( 0.31 0.23 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 17.183 -6.138 2.873) 18.471 0.905 ( 11.083 4.098 0.752) 11.840 2.581 ( 3.959 8.796 -3.131) 10.141 2.736 ( 3.708 11.023 2.888) 11.983 3.529 ( 11.850 7.462 -0.572) 14.016 4.171 ( -2.638 -0.440 0.130) 2.678 7.010 ( 0.180 -40.207 -0.180) 40.208 9.018 ( -6.925 -18.099 1.506) 19.437 9.803 ( -32.718 -29.834 2.886) 44.372 10.009 ( -25.224 -33.202 -0.633) 41.702 13.123 ( 10.884 16.690 -7.601) 21.326 13.824 ( 1.008 12.606 -0.661) 12.664 ======================= Grid point 213 (49/168) ======================= q-point: ( 0.38 0.23 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 14.868 -4.406 1.605) 15.589 1.112 ( 9.272 2.904 1.127) 9.781 2.627 ( 1.798 8.627 -0.898) 8.858 2.776 ( -0.087 13.379 1.061) 13.421 3.744 ( 10.086 5.549 0.082) 11.512 4.111 ( -3.559 1.109 0.726) 3.798 7.159 ( 15.638 -55.042 1.395) 57.237 8.972 ( 1.570 -22.936 -0.178) 22.990 9.088 ( -39.806 -39.307 3.311) 56.040 9.591 ( -18.538 -33.741 -1.691) 38.535 13.322 ( 9.886 18.320 -5.656) 21.572 13.788 ( -4.363 15.316 -0.065) 15.926 ======================= Grid point 214 (50/168) ======================= q-point: ( 0.46 0.23 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 7.535 -0.541 1.131) 7.638 1.226 ( 1.869 1.767 1.232) 2.852 2.672 ( 3.066 10.403 0.124) 10.846 2.738 ( -3.306 12.375 0.589) 12.822 3.912 ( 7.347 4.089 0.637) 8.433 4.030 ( -5.003 2.643 0.930) 5.734 7.612 ( 30.778 -56.570 3.055) 64.473 8.305 ( -39.644 -49.593 3.599) 63.592 9.075 ( 8.277 -27.985 -1.790) 29.239 9.285 ( -13.353 -32.081 -2.266) 34.823 13.506 ( 9.173 18.375 -3.349) 20.809 13.670 ( -7.604 17.239 -1.150) 18.877 ======================= Grid point 225 (51/168) ======================= q-point: ( 0.31 0.31 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 11.005 11.005 5.081) 16.371 1.057 ( 10.456 10.456 0.375) 14.792 2.695 ( 3.990 3.990 -0.587) 5.674 2.926 ( 7.564 7.564 1.024) 10.746 3.696 ( 9.324 9.324 -0.712) 13.206 4.159 ( -0.788 -0.788 0.299) 1.154 6.404 ( -21.050 -21.050 2.143) 29.847 8.714 ( -12.998 -12.998 1.276) 18.426 9.224 ( -33.349 -33.349 1.874) 47.200 9.319 ( -34.423 -34.423 -0.471) 48.684 13.402 ( 12.569 12.569 -5.421) 18.584 13.983 ( 4.190 4.190 -0.984) 6.006 ======================= Grid point 226 (52/168) ======================= q-point: ( 0.38 0.31 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 17.496 8.104 4.325) 19.760 1.258 ( 9.074 11.042 0.644) 14.307 2.764 ( 3.684 6.002 0.583) 7.066 3.004 ( 0.361 9.801 0.515) 9.821 3.870 ( 8.298 7.173 -0.366) 10.975 4.137 ( -1.621 1.461 0.481) 2.235 6.256 ( 6.664 -36.240 4.498) 37.121 8.383 ( -46.883 -31.646 1.793) 56.593 8.534 ( -7.588 -23.176 0.135) 24.387 8.846 ( -18.383 -43.360 -0.879) 47.104 13.618 ( 10.020 12.726 -3.983) 16.680 14.002 ( -1.859 7.088 -1.023) 7.399 ======================= Grid point 227 (53/168) ======================= q-point: ( 0.46 0.31 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 10.706 10.028 2.664) 14.909 1.360 ( 0.604 11.310 1.374) 11.409 2.850 ( 5.242 8.262 0.977) 9.833 2.953 ( -4.832 9.965 0.829) 11.105 4.006 ( 5.737 5.405 0.091) 7.883 4.092 ( -3.242 3.583 0.432) 4.851 6.653 ( 33.038 -40.863 5.137) 52.798 7.449 ( -47.144 -37.560 4.016) 60.410 8.479 ( 1.105 -33.459 -1.697) 33.520 8.579 ( -9.396 -40.754 -1.692) 41.858 13.792 ( 8.065 11.615 -2.698) 14.395 13.926 ( -5.673 9.620 -1.607) 11.283 ======================= Grid point 239 (54/168) ======================= q-point: ( 0.38 0.38 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 16.658 16.658 4.116) 23.915 1.481 ( 10.540 10.540 0.646) 14.920 2.876 ( 5.997 5.997 1.279) 8.577 3.135 ( 3.237 3.237 0.377) 4.593 4.005 ( 6.461 6.461 -0.427) 9.148 4.161 ( 0.761 0.761 0.281) 1.113 5.849 ( -4.139 -4.139 6.750) 8.935 7.839 ( -36.577 -36.577 3.494) 51.846 7.968 ( -31.083 -31.083 -2.867) 44.051 8.136 ( -20.570 -20.570 0.293) 29.091 13.824 ( 8.873 8.873 -2.989) 12.899 14.076 ( 1.017 1.017 -1.399) 2.006 ======================= Grid point 240 (55/168) ======================= q-point: ( 0.46 0.38 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 10.664 14.706 2.370) 18.320 1.608 ( 1.528 12.632 1.119) 12.773 3.002 ( 6.980 7.793 1.309) 10.543 3.120 ( -4.304 7.061 0.808) 8.309 4.108 ( 4.015 4.763 -0.216) 6.233 4.158 ( -1.242 2.961 0.065) 3.211 6.114 ( 30.130 -13.334 6.523) 33.588 6.905 ( -48.714 -18.073 4.360) 52.142 7.731 ( -2.203 -44.599 -1.362) 44.674 7.826 ( -11.284 -34.210 -0.970) 36.036 13.966 ( 5.976 6.731 -2.294) 9.289 14.054 ( -3.036 3.989 -1.771) 5.316 ======================= Grid point 253 (56/168) ======================= q-point: ( 0.46 0.46 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 7.599 7.599 1.396) 10.837 1.783 ( 4.230 4.230 0.952) 6.057 3.142 ( 6.015 6.015 1.054) 8.571 3.201 ( 0.602 0.602 0.720) 1.115 4.178 ( 2.348 2.348 -0.283) 3.333 4.195 ( 0.639 0.639 -0.167) 0.919 6.170 ( 18.498 18.498 6.779) 27.024 6.660 ( -19.603 -19.603 7.540) 28.730 7.023 ( -14.240 -14.240 -2.958) 20.354 7.236 ( -25.010 -25.010 -1.061) 35.386 14.060 ( 3.171 3.171 -2.044) 4.929 14.091 ( 0.038 0.038 -1.885) 1.886 ======================= Grid point 338 (57/168) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 0.000 0.000 10.527) 10.527 0.474 ( 0.000 0.000 10.527) 10.527 0.534 ( -0.000 0.000 11.849) 11.849 2.442 ( 0.000 0.000 -1.484) 1.484 2.442 ( 0.000 0.000 -1.484) 1.484 4.342 ( 0.000 0.000 -1.771) 1.771 7.746 ( 0.000 0.000 3.045) 3.045 7.746 ( 0.000 0.000 3.045) 3.045 10.201 ( -0.000 0.000 -2.211) 2.211 12.094 ( 0.000 0.000 -3.803) 3.803 12.094 ( 0.000 0.000 -3.803) 3.803 14.055 ( 0.000 -0.000 1.073) 1.073 ======================= Grid point 339 (58/168) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 2.010 0.000 9.472) 9.683 0.661 ( 16.049 0.000 7.197) 17.589 0.695 ( 16.073 0.000 6.444) 17.317 2.431 ( -1.129 0.000 -1.455) 1.842 2.550 ( 10.057 0.000 -1.189) 10.127 4.324 ( -1.600 0.000 -1.999) 2.560 7.880 ( 13.688 0.000 3.030) 14.019 8.639 ( 71.686 0.000 -26.846) 76.548 10.150 ( -5.108 0.000 -3.192) 6.023 12.065 ( -2.982 0.000 -3.636) 4.702 12.070 ( -3.353 0.000 -3.039) 4.525 13.820 ( -21.088 0.000 5.776) 21.865 ======================= Grid point 340 (59/168) ======================= q-point: ( 0.15 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 6.378 0.000 5.005) 8.108 0.994 ( 17.240 0.000 4.138) 17.729 1.039 ( 18.270 0.000 1.546) 18.335 2.399 ( -2.227 0.000 -1.371) 2.615 2.795 ( 14.630 0.000 -0.096) 14.630 4.286 ( -2.253 0.000 -2.148) 3.113 8.254 ( 24.384 0.000 2.967) 24.564 9.886 ( 51.487 0.000 -35.061) 62.291 10.015 ( -8.143 0.000 -7.374) 10.986 11.909 ( -14.712 0.000 -2.331) 14.895 11.979 ( -5.992 0.000 -3.154) 6.771 13.408 ( -17.926 0.000 9.740) 20.402 ======================= Grid point 341 (60/168) ======================= q-point: ( 0.23 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 10.525 0.000 0.562) 10.540 1.304 ( 14.672 0.000 2.424) 14.871 1.370 ( 15.498 0.000 -1.042) 15.533 2.346 ( -3.277 0.000 -1.236) 3.502 3.093 ( 15.846 0.000 0.753) 15.864 4.240 ( -2.543 0.000 -1.490) 2.948 8.790 ( 30.397 0.000 2.808) 30.526 9.840 ( -8.957 0.000 -6.451) 11.038 10.613 ( 24.158 0.000 -23.269) 33.541 11.523 ( -22.212 0.000 -7.359) 23.399 11.834 ( -9.136 0.000 -2.411) 9.448 13.173 ( -7.838 0.000 9.897) 12.625 ======================= Grid point 342 (61/168) ======================= q-point: ( 0.31 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 13.191 0.000 -2.240) 13.379 1.559 ( 11.844 0.000 1.314) 11.917 1.617 ( 9.640 0.000 -2.083) 9.862 2.273 ( -4.289 0.000 -1.053) 4.416 3.391 ( 14.767 0.000 1.442) 14.837 4.188 ( -2.899 0.000 0.050) 2.899 9.396 ( 31.773 0.000 2.502) 31.872 9.693 ( -5.654 0.000 -7.392) 9.306 10.735 ( -13.556 0.000 0.573) 13.568 11.307 ( 5.610 0.000 -22.983) 23.658 11.625 ( -12.606 0.000 -1.490) 12.694 13.027 ( -9.083 0.000 9.339) 13.027 ======================= Grid point 343 (62/168) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 13.816 0.000 -3.305) 14.206 1.728 ( 1.601 0.000 -2.451) 2.928 1.764 ( 9.543 0.000 0.522) 9.558 2.180 ( -5.314 0.000 -0.812) 5.375 3.655 ( 12.442 0.000 2.183) 12.632 4.122 ( -4.114 0.000 1.813) 4.495 9.645 ( 1.174 0.000 -7.492) 7.583 9.993 ( 29.715 0.000 2.012) 29.783 10.364 ( -20.378 0.000 -1.381) 20.425 11.344 ( -16.587 0.000 -0.495) 16.594 11.564 ( 17.823 0.000 -14.863) 23.208 12.784 ( -16.379 0.000 7.140) 17.868 ======================= Grid point 344 (63/168) ======================= q-point: ( 0.46 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 11.655 0.000 -3.237) 12.096 1.680 ( -6.264 0.000 -2.801) 6.861 1.931 ( 7.795 0.000 -0.062) 7.795 2.067 ( -6.439 0.000 -0.493) 6.458 3.867 ( 9.527 0.000 2.823) 9.936 4.021 ( -6.509 0.000 2.840) 7.101 9.749 ( 9.590 0.000 -6.713) 11.706 10.004 ( -16.423 0.000 -4.674) 17.075 10.530 ( 25.727 0.000 1.328) 25.761 10.982 ( -21.078 0.000 0.473) 21.083 11.960 ( 22.696 0.000 -5.532) 23.361 12.405 ( -22.323 0.000 2.136) 22.425 ======================= Grid point 352 (64/168) ======================= q-point: ( 0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( -1.542 -1.542 9.670) 9.913 0.539 ( 1.312 1.312 8.550) 8.749 1.052 ( 19.894 19.894 2.909) 28.284 2.504 ( 2.259 2.259 -0.452) 3.226 2.563 ( 6.000 6.000 -1.694) 8.653 4.311 ( -1.273 -1.273 -2.120) 2.782 7.696 ( -2.547 -2.547 3.790) 5.228 9.435 ( 56.927 56.927 -34.336) 87.523 10.093 ( -5.760 -5.760 -3.575) 8.896 11.938 ( -8.269 -8.269 -2.841) 12.034 12.127 ( 0.075 0.075 -3.461) 3.463 13.659 ( -14.341 -14.341 7.163) 21.509 ======================= Grid point 353 (65/168) ======================= q-point: ( 0.15 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 7.549 -6.996 4.855) 11.380 0.657 ( 12.953 -12.045 5.686) 18.579 1.419 ( 17.717 20.243 0.235) 26.903 2.479 ( -2.405 7.358 -0.486) 7.756 2.794 ( 14.788 0.482 -0.634) 14.810 4.278 ( -2.059 -0.819 -2.121) 3.068 7.861 ( 17.479 -26.148 2.376) 31.542 9.942 ( -9.375 -7.186 -3.926) 12.448 10.396 ( 38.789 36.694 -29.769) 61.133 11.734 ( -13.496 -12.926 -2.015) 18.795 12.040 ( -8.977 1.187 -5.728) 10.715 13.396 ( -10.213 -0.397 7.624) 12.751 ======================= Grid point 354 (66/168) ======================= q-point: ( 0.23 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 9.786 -4.719 0.615) 10.882 0.961 ( 16.359 -17.788 2.924) 24.343 1.724 ( 13.757 19.413 -1.397) 23.834 2.426 ( -3.055 7.689 -0.495) 8.288 3.096 ( 16.005 0.489 0.320) 16.016 4.235 ( -2.408 -0.490 -1.447) 2.852 8.296 ( 26.170 -39.399 -0.208) 47.299 9.755 ( -9.219 -8.500 -3.899) 13.131 10.863 ( 7.495 12.013 -8.073) 16.299 11.425 ( -16.011 -12.067 -5.320) 20.743 11.859 ( -6.741 8.530 -13.452) 17.296 13.282 ( -3.071 10.179 7.202) 12.842 ======================= Grid point 355 (67/168) ======================= q-point: ( 0.31 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 12.448 -5.652 -1.955) 13.810 1.250 ( 13.027 -16.184 1.483) 20.828 1.943 ( 8.867 17.978 -2.050) 20.151 2.362 ( -3.520 8.601 -0.433) 9.303 3.396 ( 14.824 0.601 1.129) 14.879 4.185 ( -2.803 -0.257 0.037) 2.815 8.823 ( 27.476 -47.275 -2.801) 54.752 9.618 ( -4.099 -8.772 -2.824) 10.086 10.676 ( -20.507 -8.545 2.325) 22.338 11.185 ( -12.324 -21.840 -1.980) 25.155 11.859 ( 6.640 28.553 -19.096) 34.987 13.211 ( -5.636 16.151 6.856) 18.429 ======================= Grid point 356 (68/168) ======================= q-point: ( 0.38 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 12.657 -6.849 -2.777) 14.656 1.447 ( 6.926 -14.087 0.286) 15.700 2.069 ( 4.527 16.530 -1.844) 17.238 2.291 ( -3.895 10.345 -0.393) 11.061 3.659 ( 12.398 0.565 1.945) 12.563 4.121 ( -4.026 -0.071 1.724) 4.380 9.300 ( 19.508 -44.187 -5.910) 48.661 9.658 ( 10.858 -15.330 -0.007) 18.786 10.257 ( -21.342 -11.351 -1.219) 24.203 10.886 ( -18.362 -34.550 1.596) 39.159 12.068 ( 14.194 34.411 -13.154) 39.479 13.037 ( -12.517 21.196 5.040) 25.127 ======================= Grid point 357 (69/168) ======================= q-point: ( 0.46 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 9.187 -8.888 -2.332) 12.993 1.500 ( -1.611 -11.768 -1.133) 11.932 2.140 ( 3.467 14.893 -1.112) 15.331 2.213 ( -4.059 12.599 -0.557) 13.248 3.870 ( 9.420 0.381 2.628) 9.787 4.022 ( -6.399 0.138 2.689) 6.942 9.578 ( 13.154 -21.629 -5.902) 25.994 9.876 ( -17.850 -14.241 -3.983) 23.179 10.033 ( 23.925 -37.008 1.213) 44.085 10.489 ( -22.535 -39.774 1.727) 45.747 12.385 ( 18.152 31.948 -5.581) 37.166 12.739 ( -17.705 26.728 0.801) 32.070 ======================= Grid point 366 (70/168) ======================= q-point: ( 0.15 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( -0.299 -0.299 7.477) 7.489 0.608 ( 2.249 2.249 3.720) 4.894 1.784 ( 17.313 17.313 -1.661) 24.541 2.600 ( 2.780 2.780 1.607) 4.247 2.875 ( 9.715 9.715 -1.941) 13.875 4.256 ( -1.510 -1.510 -1.927) 2.876 7.532 ( -6.561 -6.561 1.815) 9.455 9.756 ( -11.364 -11.364 -2.409) 16.250 10.912 ( 11.879 11.879 -8.805) 18.967 11.435 ( -18.080 -18.080 -1.112) 25.593 12.052 ( 2.979 2.979 -17.666) 18.162 13.427 ( 3.761 3.761 4.233) 6.797 ======================= Grid point 367 (71/168) ======================= q-point: ( 0.23 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 12.937 -10.461 3.182) 16.939 0.729 ( 10.673 -4.485 2.302) 11.803 2.076 ( 12.733 16.693 -2.772) 21.177 2.600 ( -1.445 8.990 1.491) 9.227 3.132 ( 15.223 4.130 -0.960) 15.802 4.222 ( -1.972 -0.856 -1.255) 2.489 7.578 ( 9.743 -31.623 -1.185) 33.111 9.536 ( -10.609 -13.460 -0.201) 17.140 10.826 ( -17.419 -13.663 4.661) 22.624 11.054 ( -20.881 -24.529 -0.444) 32.217 12.206 ( 11.496 22.359 -23.319) 34.290 13.513 ( 4.036 12.486 3.061) 13.475 ======================= Grid point 368 (72/168) ======================= q-point: ( 0.31 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 12.725 -6.550 -0.333) 14.316 0.987 ( 14.169 -9.804 2.270) 17.379 2.270 ( 7.398 15.522 -2.876) 17.433 2.568 ( -1.739 11.727 1.051) 11.902 3.424 ( 14.567 2.740 0.206) 14.824 4.179 ( -2.469 -0.311 0.041) 2.489 7.857 ( 18.251 -49.413 -3.050) 52.764 9.378 ( -5.027 -15.228 0.657) 16.050 10.393 ( -25.001 -20.782 2.942) 32.644 10.625 ( -23.593 -32.847 1.012) 40.455 12.442 ( 12.610 28.279 -17.463) 35.548 13.546 ( -1.207 16.917 3.051) 17.232 ======================= Grid point 369 (73/168) ======================= q-point: ( 0.38 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 11.934 -5.289 -1.113) 13.100 1.219 ( 8.927 -8.932 1.636) 12.734 2.370 ( 3.451 14.314 -1.934) 14.851 2.533 ( -2.067 13.779 0.445) 13.940 3.683 ( 12.072 2.074 1.234) 12.311 4.122 ( -3.692 0.185 1.480) 3.982 8.263 ( 23.745 -57.397 -1.784) 62.140 9.360 ( 3.307 -17.718 -0.870) 18.045 9.890 ( -27.473 -29.016 2.100) 40.014 10.170 ( -22.510 -35.512 -0.304) 42.046 12.695 ( 13.799 29.091 -11.040) 34.038 13.456 ( -8.089 20.371 2.061) 22.014 ======================= Grid point 370 (74/168) ======================= q-point: ( 0.46 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 7.510 -5.632 -0.553) 9.404 1.311 ( 0.432 -7.033 0.544) 7.068 2.426 ( 2.829 14.222 -0.808) 14.523 2.483 ( -2.972 14.479 -0.124) 14.782 3.886 ( 8.989 1.423 2.042) 9.328 4.030 ( -5.984 0.758 2.241) 6.435 8.766 ( 28.170 -54.814 0.977) 61.637 9.332 ( -29.822 -43.733 2.487) 52.991 9.504 ( 11.324 -22.470 -2.783) 25.315 9.784 ( -17.423 -29.322 -2.669) 34.212 12.973 ( 14.742 27.341 -5.413) 31.530 13.247 ( -13.109 24.030 -0.845) 27.386 ======================= Grid point 380 (75/168) ======================= q-point: ( 0.23 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 5.169 5.169 5.528) 9.165 0.746 ( 5.601 5.601 0.770) 7.958 2.354 ( 11.870 11.870 -3.289) 17.106 2.730 ( 4.302 4.302 2.843) 6.716 3.278 ( 10.782 10.782 -1.723) 15.345 4.202 ( -1.211 -1.211 -0.743) 1.866 7.128 ( -14.832 -14.832 -1.762) 21.050 9.271 ( -13.057 -13.057 2.785) 18.675 10.431 ( -25.621 -25.621 5.085) 36.589 10.538 ( -28.214 -28.214 -0.324) 39.902 12.602 ( 18.089 18.089 -18.436) 31.533 13.723 ( 8.506 8.506 1.011) 12.072 ======================= Grid point 381 (76/168) ======================= q-point: ( 0.31 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 15.330 -1.815 4.301) 16.025 0.921 ( 11.493 2.942 0.667) 11.882 2.527 ( 6.149 10.806 -2.269) 12.639 2.784 ( 1.720 10.210 1.882) 10.523 3.514 ( 12.790 6.761 -0.905) 14.495 4.174 ( -1.737 -0.265 0.172) 1.766 7.003 ( 1.805 -37.560 -0.597) 37.608 9.061 ( -8.206 -16.964 2.775) 19.047 9.875 ( -32.639 -31.428 4.029) 45.489 9.990 ( -26.792 -33.137 -1.212) 42.631 12.911 ( 14.419 20.536 -13.021) 28.270 13.823 ( 1.644 11.169 0.603) 11.306 ======================= Grid point 382 (77/168) ======================= q-point: ( 0.38 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 13.734 0.284 2.731) 14.006 1.139 ( 9.816 1.697 1.497) 10.073 2.611 ( 3.354 10.638 -0.520) 11.166 2.795 ( -0.883 12.898 0.676) 12.946 3.747 ( 10.975 4.687 0.214) 11.936 4.131 ( -2.903 0.778 1.149) 3.218 7.198 ( 18.391 -50.956 2.484) 54.230 8.968 ( -1.536 -22.813 -0.222) 22.866 9.174 ( -38.727 -39.797 5.053) 55.759 9.541 ( -19.926 -33.453 -3.321) 39.079 13.174 ( 13.145 20.776 -8.621) 26.053 13.787 ( -5.105 13.618 -0.037) 14.543 ======================= Grid point 383 (78/168) ======================= q-point: ( 0.46 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 7.325 2.259 1.986) 7.918 1.258 ( 1.838 2.185 1.852) 3.403 2.677 ( 3.703 11.682 0.392) 12.261 2.750 ( -3.481 12.858 0.513) 13.330 3.930 ( 7.986 3.242 1.141) 8.694 4.055 ( -5.062 1.948 1.548) 5.640 7.696 ( 32.325 -53.465 5.108) 62.686 8.400 ( -39.458 -48.528 5.757) 62.810 9.025 ( 6.479 -27.764 -3.138) 28.682 9.219 ( -13.454 -31.870 -4.262) 34.855 13.421 ( 12.294 19.160 -4.890) 23.284 13.638 ( -9.914 16.447 -1.893) 19.297 ======================= Grid point 394 (79/168) ======================= q-point: ( 0.31 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 11.620 11.620 6.956) 17.845 1.064 ( 10.540 10.540 0.250) 14.907 2.686 ( 6.060 6.060 -0.205) 8.573 2.947 ( 6.284 6.284 0.942) 8.937 3.677 ( 9.570 9.570 -1.168) 13.585 4.168 ( -0.479 -0.479 0.493) 0.837 6.462 ( -17.279 -17.279 3.499) 24.685 8.748 ( -14.932 -14.932 2.127) 21.223 9.270 ( -33.522 -33.522 2.498) 47.473 9.305 ( -34.636 -34.636 -0.877) 48.990 13.250 ( 15.112 15.112 -9.391) 23.344 13.968 ( 3.880 3.880 -0.425) 5.503 ======================= Grid point 395 (80/168) ======================= q-point: ( 0.38 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 15.621 9.628 6.086) 19.333 1.273 ( 9.816 10.834 0.821) 14.642 2.783 ( 4.555 7.392 1.315) 8.781 3.014 ( 0.504 9.441 0.400) 9.462 3.860 ( 8.949 6.799 -0.566) 11.253 4.150 ( -1.461 1.175 0.821) 2.047 6.376 ( 8.930 -32.254 7.236) 34.241 8.421 ( -38.110 -32.144 1.764) 49.887 8.546 ( -16.618 -25.239 1.250) 30.245 8.819 ( -19.805 -41.273 -1.781) 45.813 13.509 ( 12.045 14.355 -6.598) 19.866 13.979 ( -2.469 6.366 -1.168) 6.927 ======================= Grid point 396 (81/168) ======================= q-point: ( 0.46 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 8.680 10.684 3.869) 14.299 1.395 ( 1.931 11.195 2.027) 11.540 2.876 ( 5.232 9.126 1.647) 10.647 2.973 ( -4.223 10.223 1.053) 11.111 4.009 ( 6.354 4.767 0.232) 7.947 4.104 ( -3.524 2.961 0.779) 4.669 6.789 ( 32.482 -38.536 8.170) 51.058 7.554 ( -44.726 -37.488 6.240) 58.691 8.435 ( -0.071 -33.242 -2.627) 33.346 8.531 ( -10.037 -39.133 -3.069) 40.516 13.720 ( 9.837 12.213 -4.285) 16.257 13.884 ( -6.978 9.294 -2.420) 11.871 ======================= Grid point 408 (82/168) ======================= q-point: ( 0.38 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 14.854 14.854 5.650) 21.754 1.497 ( 10.807 10.807 0.848) 15.306 2.912 ( 6.429 6.429 2.334) 9.386 3.143 ( 3.467 3.467 0.324) 4.914 3.994 ( 6.614 6.614 -0.686) 9.378 4.169 ( 0.494 0.494 0.519) 0.870 6.026 ( -2.682 -2.682 10.431) 11.100 7.902 ( -31.061 -31.061 -3.436) 44.060 7.930 ( -34.169 -34.169 5.355) 48.618 8.134 ( -22.344 -22.344 -0.538) 31.604 13.742 ( 10.039 10.039 -5.034) 15.064 14.042 ( 0.475 0.475 -1.896) 2.011 ======================= Grid point 409 (83/168) ======================= q-point: ( 0.46 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( 8.552 13.501 3.355) 16.330 1.637 ( 2.624 12.178 1.595) 12.559 3.038 ( 6.481 7.799 2.171) 10.370 3.141 ( -3.386 6.890 1.134) 7.760 4.102 ( 4.414 4.498 -0.322) 6.311 4.160 ( -1.605 2.537 0.153) 3.007 6.281 ( 27.877 -12.561 9.679) 32.072 7.011 ( -45.043 -17.677 5.649) 48.716 7.705 ( -2.564 -42.797 -0.888) 42.883 7.802 ( -11.932 -33.894 -1.298) 35.957 13.904 ( 6.902 7.154 -3.762) 10.628 14.008 ( -3.751 3.795 -2.712) 5.985 ======================= Grid point 422 (84/168) ======================= q-point: ( 0.46 0.46 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( 6.581 6.581 2.017) 9.522 1.807 ( 4.374 4.374 1.376) 6.336 3.171 ( 5.402 5.402 1.718) 7.831 3.220 ( 0.805 0.805 1.122) 1.599 4.171 ( 2.401 2.401 -0.442) 3.424 4.190 ( 0.385 0.385 -0.251) 0.600 6.334 ( 17.624 17.624 8.685) 26.394 6.859 ( -17.259 -17.259 11.836) 27.126 6.943 ( -14.604 -14.604 -4.814) 21.207 7.221 ( -24.910 -24.910 0.029) 35.228 14.005 ( 3.475 3.475 -3.338) 5.940 14.041 ( -0.187 -0.187 -2.992) 3.004 ======================= Grid point 507 (85/168) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 0.000 0.000 7.860) 7.860 0.657 ( 0.000 0.000 7.860) 7.860 0.740 ( 0.000 0.000 8.801) 8.801 2.411 ( 0.000 0.000 -1.581) 1.581 2.411 ( 0.000 0.000 -1.581) 1.581 4.305 ( 0.000 0.000 -1.831) 1.831 7.809 ( 0.000 0.000 3.130) 3.130 7.809 ( 0.000 0.000 3.130) 3.130 10.156 ( 0.000 0.000 -2.221) 2.221 12.015 ( -0.000 0.000 -3.898) 3.898 12.015 ( -0.000 0.000 -3.898) 3.898 14.077 ( 0.000 0.000 1.071) 1.071 ======================= Grid point 508 (86/168) ======================= q-point: ( 0.08 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 0.037 0.000 8.067) 8.067 0.797 ( 12.712 0.000 6.195) 14.141 0.814 ( 10.191 0.000 5.164) 11.425 2.401 ( -1.069 0.000 -1.553) 1.885 2.521 ( 10.623 0.000 -1.579) 10.740 4.283 ( -1.987 0.000 -2.046) 2.852 7.943 ( 13.654 0.000 3.117) 14.005 8.308 ( 45.109 0.000 -10.019) 46.209 10.102 ( -5.119 0.000 -1.583) 5.358 11.990 ( -2.630 0.000 -3.731) 4.565 12.002 ( -2.390 0.000 -3.607) 4.327 13.906 ( -15.985 0.000 3.354) 16.333 ======================= Grid point 509 (87/168) ======================= q-point: ( 0.15 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 1.859 0.000 5.524) 5.828 1.069 ( 14.775 0.000 1.188) 14.822 1.077 ( 15.098 0.000 3.982) 15.614 2.370 ( -2.109 0.000 -1.468) 2.569 2.783 ( 15.645 0.000 -0.968) 15.675 4.241 ( -2.093 0.000 -2.253) 3.075 8.316 ( 24.276 0.000 3.055) 24.467 9.222 ( 41.303 0.000 -27.730) 49.748 10.007 ( -1.482 0.000 1.881) 2.395 11.857 ( -14.363 0.000 -2.904) 14.654 11.914 ( -5.327 0.000 -3.246) 6.238 13.570 ( -15.810 0.000 6.833) 17.223 ======================= Grid point 510 (88/168) ======================= q-point: ( 0.23 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 6.590 0.000 1.639) 6.791 1.350 ( 13.744 0.000 -1.079) 13.786 1.354 ( 13.294 0.000 2.455) 13.518 2.320 ( -3.103 0.000 -1.327) 3.375 3.100 ( 16.786 0.000 -0.008) 16.786 4.207 ( -1.356 0.000 -1.656) 2.141 8.849 ( 30.155 0.000 2.893) 30.293 9.579 ( -1.072 0.000 -19.612) 19.641 10.285 ( 27.239 0.000 -7.354) 28.214 11.439 ( -27.373 0.000 -2.644) 27.500 11.783 ( -8.231 0.000 -2.497) 8.601 13.346 ( -8.309 0.000 7.484) 11.183 ======================= Grid point 511 (89/168) ======================= q-point: ( 0.31 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 11.122 0.000 -1.321) 11.200 1.575 ( 8.950 0.000 -2.162) 9.207 1.586 ( 10.863 0.000 1.376) 10.950 2.251 ( -4.056 0.000 -1.129) 4.211 3.416 ( 15.730 0.000 1.057) 15.766 4.187 ( -1.006 0.000 -0.177) 1.021 9.448 ( 31.346 0.000 2.574) 31.451 9.504 ( -3.748 0.000 -11.252) 11.860 10.725 ( 2.642 0.000 -1.838) 3.218 10.951 ( -6.544 0.000 -11.921) 13.599 11.593 ( -11.562 0.000 -1.564) 11.667 13.181 ( -10.593 0.000 6.208) 12.278 ======================= Grid point 512 (90/168) ======================= q-point: ( 0.38 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 13.356 0.000 -2.565) 13.600 1.677 ( 1.328 0.000 -2.551) 2.876 1.775 ( 8.813 0.000 0.570) 8.832 2.163 ( -5.006 0.000 -0.863) 5.080 3.698 ( 13.340 0.000 2.093) 13.503 4.156 ( -2.504 0.000 1.534) 2.937 9.482 ( 2.210 0.000 -8.407) 8.693 10.035 ( 29.076 0.000 2.061) 29.149 10.314 ( -24.407 0.000 -3.499) 24.657 11.330 ( 26.340 0.000 -8.352) 27.632 11.333 ( -15.513 0.000 -0.546) 15.522 12.895 ( -19.434 0.000 4.143) 19.871 ======================= Grid point 513 (91/168) ======================= q-point: ( 0.46 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 11.893 0.000 -2.727) 12.201 1.625 ( -6.536 0.000 -2.645) 7.051 1.929 ( 7.247 0.000 -0.044) 7.247 2.057 ( -6.029 0.000 -0.511) 6.051 3.924 ( 9.929 0.000 2.754) 10.304 4.077 ( -5.930 0.000 2.627) 6.486 9.606 ( 10.795 0.000 -7.228) 12.991 9.894 ( -18.752 0.000 -6.047) 19.703 10.557 ( 24.885 0.000 1.344) 24.921 10.991 ( -20.080 0.000 0.454) 20.085 11.876 ( 29.674 0.000 -2.882) 29.814 12.437 ( -27.408 0.000 1.232) 27.436 ======================= Grid point 521 (92/168) ======================= q-point: ( 0.08 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -2.300 -2.300 7.197) 7.898 0.698 ( -0.941 -0.941 7.295) 7.415 1.111 ( 16.871 16.871 2.803) 24.024 2.487 ( 3.200 3.200 -1.080) 4.653 2.527 ( 5.832 5.832 -1.768) 8.435 4.267 ( -1.462 -1.462 -2.171) 2.998 7.747 ( -3.456 -3.456 1.111) 5.012 8.975 ( 48.025 48.025 -14.779) 69.506 10.045 ( -5.528 -5.528 -1.102) 7.895 11.876 ( -7.496 -7.496 -3.230) 11.082 12.052 ( -0.205 -0.205 -3.869) 3.880 13.773 ( -12.098 -12.098 4.764) 17.759 ======================= Grid point 522 (93/168) ======================= q-point: ( 0.15 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 3.185 -5.987 5.364) 8.646 0.756 ( 9.581 -11.626 4.064) 15.604 1.428 ( 15.625 18.089 0.632) 23.911 2.464 ( -2.321 8.880 -0.963) 9.228 2.776 ( 15.760 -0.340 -1.092) 15.801 4.234 ( -1.804 -0.733 -2.213) 2.948 7.870 ( 14.624 -27.090 -1.634) 30.829 9.788 ( 12.858 26.279 -15.043) 32.897 10.011 ( 22.802 12.917 -4.806) 26.644 11.689 ( -12.913 -12.280 -2.484) 17.992 11.944 ( -11.361 -2.730 -4.181) 12.410 13.539 ( -9.794 -2.179 6.631) 12.027 ======================= Grid point 523 (94/168) ======================= q-point: ( 0.23 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 6.154 -4.181 1.859) 7.668 1.010 ( 14.539 -16.728 1.783) 22.235 1.702 ( 12.597 17.848 -0.790) 21.860 2.412 ( -2.988 8.932 -0.839) 9.456 3.096 ( 16.983 -0.186 -0.201) 16.986 4.204 ( -1.253 -0.364 -1.588) 2.055 8.250 ( 23.414 -42.200 -4.496) 48.469 9.693 ( -7.549 -0.910 -2.271) 7.935 10.656 ( 28.193 29.895 -10.769) 42.480 11.333 ( -23.191 -10.409 -3.559) 25.668 11.685 ( -12.977 -8.245 -5.279) 16.256 13.419 ( -3.815 7.136 6.371) 10.299 ======================= Grid point 524 (95/168) ======================= q-point: ( 0.31 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 10.631 -4.700 -0.811) 11.652 1.271 ( 11.879 -15.019 0.619) 19.159 1.908 ( 8.652 16.942 -1.409) 19.075 2.350 ( -3.473 9.536 -0.791) 10.180 3.416 ( 15.838 0.050 0.851) 15.861 4.184 ( -0.986 -0.253 -0.166) 1.032 8.728 ( 25.119 -48.703 -6.480) 55.180 9.591 ( -1.976 -4.763 0.134) 5.159 10.707 ( -24.502 -8.935 0.576) 26.086 11.136 ( 0.780 -2.834 -2.827) 4.079 11.537 ( 3.710 13.827 -12.545) 19.035 13.328 ( -7.059 13.179 4.909) 15.736 ======================= Grid point 525 (96/168) ======================= q-point: ( 0.38 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 12.450 -5.520 -1.821) 13.740 1.446 ( 5.717 -12.659 -0.330) 13.893 2.038 ( 5.052 15.950 -1.242) 16.778 2.278 ( -3.905 10.839 -0.782) 11.548 3.699 ( 13.336 0.109 1.902) 13.472 4.154 ( -2.487 -0.223 1.476) 2.900 9.163 ( 18.264 -37.743 -7.308) 42.562 9.677 ( 12.743 -19.759 1.654) 23.570 10.210 ( -24.671 -10.844 -3.420) 27.166 10.926 ( -17.837 -32.264 2.329) 36.940 11.840 ( 21.759 34.955 -9.435) 42.241 13.115 ( -15.257 18.687 2.910) 24.300 ======================= Grid point 526 (97/168) ======================= q-point: ( 0.46 0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( 9.841 -7.270 -1.745) 12.359 1.476 ( -2.737 -10.055 -1.198) 10.490 2.121 ( 3.986 14.563 -0.823) 15.121 2.200 ( -4.193 12.618 -0.742) 13.317 3.924 ( 9.864 0.005 2.596) 10.200 4.076 ( -5.874 -0.141 2.514) 6.391 9.454 ( 14.489 -17.939 -6.280) 23.899 9.780 ( -19.678 -12.216 -5.433) 23.790 10.060 ( 24.105 -38.470 1.440) 45.421 10.525 ( -23.088 -39.224 1.837) 45.551 12.292 ( 24.326 31.423 -3.673) 39.908 12.749 ( -22.151 25.036 0.212) 33.429 ======================= Grid point 535 (98/168) ======================= q-point: ( 0.15 0.15 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( -1.597 -1.597 5.225) 5.693 0.676 ( 0.085 0.085 3.042) 3.044 1.758 ( 15.834 15.834 -0.955) 22.414 2.623 ( 3.684 3.684 0.681) 5.254 2.835 ( 9.701 9.701 -1.952) 13.857 4.215 ( -1.107 -1.107 -2.000) 2.539 7.516 ( -8.809 -8.809 -3.405) 12.915 9.756 ( -9.155 -9.155 2.335) 13.157 10.682 ( 32.658 32.658 -13.096) 48.006 11.406 ( -17.266 -17.266 -1.716) 24.477 11.783 ( -11.634 -11.634 -9.254) 18.877 13.533 ( 1.981 1.981 5.740) 6.387 ======================= Grid point 536 (99/168) ======================= q-point: ( 0.23 0.15 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 8.976 -7.307 3.304) 12.037 0.763 ( 10.075 -6.580 0.976) 12.073 2.030 ( 12.161 15.820 -1.822) 20.037 2.620 ( -1.897 11.017 0.514) 11.191 3.112 ( 16.496 2.739 -1.002) 16.752 4.195 ( -0.929 -0.492 -1.344) 1.707 7.514 ( 7.679 -31.724 -5.002) 33.021 9.568 ( -9.556 -10.077 3.259) 14.265 10.909 ( -16.030 -10.208 3.447) 19.315 11.045 ( -16.823 -21.079 -0.216) 26.969 11.744 ( 12.909 20.589 -21.773) 32.629 13.592 ( 3.028 9.865 4.380) 11.210 ======================= Grid point 537 (100/168) ======================= q-point: ( 0.31 0.15 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 10.915 -3.540 0.857) 11.507 1.019 ( 14.007 -10.250 0.940) 17.382 2.223 ( 7.906 15.457 -1.803) 17.455 2.578 ( -2.300 12.978 0.038) 13.180 3.428 ( 15.769 1.625 0.162) 15.853 4.179 ( -0.900 -0.224 -0.102) 0.933 7.778 ( 19.059 -47.070 -4.544) 50.985 9.410 ( -6.256 -12.844 2.391) 14.485 10.420 ( -28.003 -20.158 -0.277) 34.504 10.667 ( -23.076 -33.739 3.026) 40.988 12.102 ( 20.273 31.747 -15.749) 40.828 13.607 ( -2.267 14.320 2.902) 14.786 ======================= Grid point 538 (101/168) ======================= q-point: ( 0.38 0.15 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 11.836 -2.770 0.011) 12.156 1.243 ( 8.284 -7.884 0.812) 11.465 2.340 ( 4.504 15.070 -1.062) 15.765 2.532 ( -2.555 14.332 -0.448) 14.565 3.709 ( 13.135 1.150 1.297) 13.249 4.150 ( -2.388 -0.081 1.315) 2.727 8.226 ( 26.776 -52.865 -1.872) 59.289 9.349 ( 0.490 -17.515 -0.189) 17.523 9.892 ( -26.748 -22.657 -1.936) 35.108 10.189 ( -25.433 -41.299 2.178) 48.551 12.491 ( 20.033 30.735 -9.057) 37.789 13.488 ( -10.118 18.284 1.223) 20.933 ======================= Grid point 539 (102/168) ======================= q-point: ( 0.46 0.15 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 8.101 -3.426 0.079) 8.796 1.321 ( -0.363 -5.264 0.425) 5.293 2.413 ( 3.379 15.090 -0.514) 15.473 2.476 ( -3.167 15.051 -0.539) 15.390 3.929 ( 9.563 0.656 2.099) 9.813 4.075 ( -5.637 0.199 2.166) 6.042 8.785 ( 30.362 -48.592 0.787) 57.303 9.362 ( -28.427 -34.525 0.220) 44.722 9.448 ( 9.623 -24.907 -2.626) 26.830 9.738 ( -19.967 -36.497 -1.564) 41.631 12.874 ( 19.524 27.339 -4.280) 33.867 13.227 ( -16.507 22.806 -1.018) 28.172 ======================= Grid point 549 (103/168) ======================= q-point: ( 0.23 0.23 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 5.463 5.463 4.226) 8.806 0.754 ( 4.780 4.780 0.031) 6.760 2.302 ( 12.148 12.148 -2.004) 17.296 2.774 ( 4.287 4.287 1.583) 6.265 3.243 ( 11.017 11.017 -1.724) 15.676 4.186 ( -0.436 -0.436 -0.803) 1.013 7.071 ( -13.766 -13.766 -3.771) 19.829 9.346 ( -12.187 -12.187 4.482) 17.808 10.527 ( -27.632 -27.632 4.330) 39.317 10.530 ( -28.064 -28.064 -0.499) 39.691 12.222 ( 24.383 24.383 -18.478) 39.122 13.764 ( 7.148 7.148 2.686) 10.460 ======================= Grid point 550 (104/168) ======================= q-point: ( 0.31 0.23 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 13.857 2.219 4.065) 14.610 0.928 ( 12.392 1.824 0.045) 12.525 2.493 ( 7.707 12.237 -1.155) 14.508 2.810 ( 0.330 10.304 0.758) 10.337 3.496 ( 14.002 5.847 -0.870) 15.199 4.177 ( -0.633 0.018 0.104) 0.641 6.987 ( 4.995 -33.499 -0.932) 33.882 9.122 ( -10.524 -16.539 3.146) 19.854 9.940 ( -30.653 -29.525 0.989) 42.571 9.973 ( -30.614 -36.459 0.889) 47.616 12.647 ( 19.931 24.499 -12.674) 34.030 13.844 ( 0.738 9.646 1.348) 9.768 ======================= Grid point 551 (105/168) ======================= q-point: ( 0.38 0.23 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 12.508 4.480 2.642) 13.547 1.168 ( 10.684 0.946 1.372) 10.813 2.608 ( 4.616 12.452 0.146) 13.281 2.800 ( -1.362 12.962 -0.119) 13.034 3.752 ( 12.146 3.596 0.320) 12.671 4.154 ( -2.044 0.472 1.094) 2.366 7.252 ( 21.981 -45.986 2.798) 51.046 8.964 ( -5.301 -22.500 -0.132) 23.116 9.274 ( -37.340 -39.911 4.656) 54.852 9.465 ( -22.026 -33.479 -4.055) 40.279 13.005 ( 17.508 22.661 -7.928) 29.714 13.787 ( -6.572 12.306 0.003) 13.951 ======================= Grid point 552 (106/168) ======================= q-point: ( 0.46 0.23 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 6.971 4.661 2.013) 8.624 1.295 ( 2.010 3.010 1.831) 4.056 2.687 ( 3.838 13.081 0.571) 13.645 2.756 ( -3.137 13.581 0.082) 13.939 3.955 ( 8.741 2.219 1.267) 9.107 4.087 ( -5.027 1.180 1.584) 5.401 7.803 ( 34.059 -49.767 5.441) 60.551 8.519 ( -38.842 -46.978 5.839) 61.235 8.957 ( 3.642 -27.428 -3.559) 27.897 9.123 ( -13.347 -31.545 -5.191) 34.643 13.326 ( 15.710 19.526 -4.364) 25.438 13.601 ( -12.367 15.762 -1.794) 20.114 ======================= Grid point 563 (107/168) ======================= q-point: ( 0.31 0.31 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 12.248 12.248 5.996) 18.330 1.065 ( 10.814 10.814 -0.135) 15.294 2.689 ( 8.080 8.080 0.468) 11.436 2.959 ( 5.219 5.219 0.310) 7.387 3.653 ( 9.876 9.876 -1.188) 14.017 4.178 ( -0.049 -0.049 0.485) 0.490 6.534 ( -12.576 -12.576 3.543) 18.134 8.793 ( -16.995 -16.995 2.238) 24.138 9.285 ( -35.271 -35.271 -1.056) 49.892 9.314 ( -33.547 -33.547 1.891) 47.481 13.057 ( 18.469 18.469 -9.401) 27.760 13.967 ( 2.937 2.937 0.231) 4.160 ======================= Grid point 564 (108/168) ======================= q-point: ( 0.38 0.31 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 13.697 10.897 5.217) 18.264 1.288 ( 10.896 10.510 0.652) 15.153 2.815 ( 5.419 9.038 1.870) 10.702 3.016 ( 0.714 9.157 -0.221) 9.188 3.849 ( 9.833 6.267 -0.532) 11.673 4.168 ( -1.221 0.883 0.858) 1.734 6.524 ( 11.600 -27.854 7.184) 31.017 8.450 ( -27.792 -32.055 1.314) 42.446 8.577 ( -26.626 -28.508 1.349) 39.031 8.780 ( -22.152 -38.153 -1.987) 44.162 13.375 ( 14.800 16.055 -6.519) 22.788 13.958 ( -3.618 5.530 -0.838) 6.661 ======================= Grid point 565 (109/168) ======================= q-point: ( 0.46 0.31 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 6.608 11.246 3.337) 13.464 1.435 ( 3.432 10.857 1.914) 11.546 2.911 ( 4.730 10.200 1.823) 11.390 2.991 ( -3.099 10.622 0.647) 11.084 4.015 ( 7.148 3.909 0.328) 8.154 4.121 ( -3.834 2.191 0.864) 4.500 6.955 ( 31.690 -36.350 8.002) 48.883 7.679 ( -41.557 -38.177 5.957) 56.745 8.382 ( -2.082 -31.938 -2.505) 32.104 8.464 ( -10.461 -36.632 -3.500) 38.257 13.634 ( 12.103 12.684 -4.132) 18.012 13.837 ( -8.697 8.917 -2.240) 12.656 ======================= Grid point 577 (110/168) ======================= q-point: ( 0.38 0.38 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 13.020 13.020 4.758) 19.018 1.512 ( 11.163 11.163 0.631) 15.800 2.965 ( 6.803 6.803 2.885) 10.043 3.144 ( 3.876 3.876 -0.250) 5.487 3.980 ( 6.816 6.816 -0.679) 9.664 4.180 ( 0.164 0.164 0.591) 0.635 6.232 ( -1.492 -1.492 9.670) 9.898 7.843 ( -32.636 -32.636 -2.299) 46.211 8.036 ( -31.121 -31.121 4.996) 44.295 8.115 ( -22.561 -22.561 -1.276) 31.932 13.638 ( 11.521 11.521 -5.104) 17.074 14.006 ( -0.364 -0.364 -1.614) 1.694 ======================= Grid point 578 (111/168) ======================= q-point: ( 0.46 0.38 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 845 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 6.393 12.223 2.890) 14.094 1.667 ( 3.883 11.669 1.372) 12.374 3.084 ( 5.478 7.767 2.360) 9.793 3.161 ( -1.978 6.839 0.820) 7.167 4.096 ( 4.936 4.132 -0.288) 6.444 4.164 ( -2.077 1.970 0.212) 2.870 6.466 ( 24.561 -13.052 8.245) 29.010 7.104 ( -39.119 -20.490 3.284) 44.283 7.709 ( -5.076 -37.832 1.438) 38.198 7.782 ( -11.566 -31.729 -0.662) 33.778 13.827 ( 8.205 7.616 -3.767) 11.812 13.954 ( -4.829 3.474 -2.576) 6.483 ======================= Grid point 591 (112/168) ======================= q-point: ( 0.46 0.46 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 455 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( 5.512 5.512 1.775) 7.995 1.833 ( 4.570 4.570 1.203) 6.574 3.206 ( 4.553 4.553 1.797) 6.685 3.242 ( 1.204 1.204 1.016) 1.983 4.162 ( 2.467 2.467 -0.421) 3.514 4.186 ( 0.057 0.057 -0.225) 0.239 6.472 ( 13.150 13.150 4.592) 19.156 6.845 ( -15.200 -15.200 -4.795) 22.024 7.097 ( -14.502 -14.502 11.415) 23.471 7.255 ( -21.284 -21.284 3.447) 30.297 13.937 ( 3.904 3.904 -3.353) 6.460 13.980 ( -0.563 -0.563 -2.942) 3.047 ======================= Grid point 676 (113/168) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( -0.000 -0.000 4.243) 4.243 0.779 ( 0.000 0.000 4.243) 4.243 0.876 ( -0.000 -0.000 4.717) 4.717 2.384 ( 0.000 0.000 -1.036) 1.036 2.384 ( 0.000 0.000 -1.036) 1.036 4.274 ( 0.000 0.000 -1.165) 1.165 7.861 ( 0.000 0.000 1.982) 1.982 7.861 ( 0.000 0.000 1.982) 1.982 10.119 ( 0.000 0.000 -1.378) 1.378 11.950 ( 0.000 0.000 -2.461) 2.461 11.950 ( -0.000 0.000 -2.461) 2.461 14.095 ( 0.000 0.000 0.662) 0.662 ======================= Grid point 677 (114/168) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 0.281 0.000 5.312) 5.319 0.888 ( 5.591 0.000 2.126) 5.981 0.896 ( 10.884 0.000 3.531) 11.443 2.374 ( -1.020 0.000 -1.019) 1.442 2.494 ( 10.731 0.000 -1.080) 10.785 4.248 ( -2.310 0.000 -1.301) 2.651 7.995 ( 13.628 0.000 1.974) 13.770 8.174 ( 29.156 0.000 -4.259) 29.465 10.086 ( -2.846 0.000 -0.197) 2.853 11.928 ( -2.345 0.000 -2.358) 3.325 11.939 ( -2.182 0.000 -2.509) 3.325 13.958 ( -12.931 0.000 1.846) 13.062 ======================= Grid point 678 (115/168) ======================= q-point: ( 0.15 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -1.006 0.000 4.070) 4.193 1.081 ( 12.318 0.000 0.077) 12.318 1.142 ( 13.609 0.000 2.415) 13.822 2.345 ( -2.011 0.000 -0.966) 2.231 2.763 ( 16.322 0.000 -0.852) 16.344 4.203 ( -2.026 0.000 -1.462) 2.499 8.367 ( 24.188 0.000 1.936) 24.265 8.801 ( 30.759 0.000 -14.578) 34.039 10.056 ( 1.693 0.000 2.358) 2.903 11.803 ( -13.556 0.000 -2.257) 13.742 11.859 ( -4.786 0.000 -2.057) 5.209 13.678 ( -13.851 0.000 3.841) 14.374 ======================= Grid point 679 (116/168) ======================= q-point: ( 0.23 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 3.393 0.000 1.843) 3.862 1.327 ( 12.480 0.000 -1.129) 12.531 1.395 ( 12.233 0.000 1.545) 12.330 2.297 ( -2.955 0.000 -0.876) 3.082 3.097 ( 17.737 0.000 -0.249) 17.739 4.179 ( -0.435 0.000 -1.127) 1.208 8.897 ( 29.953 0.000 1.835) 30.009 9.205 ( 10.249 0.000 -14.968) 18.141 10.239 ( 17.961 0.000 0.263) 17.963 11.397 ( -27.438 0.000 -1.566) 27.483 11.741 ( -7.492 0.000 -1.591) 7.659 13.463 ( -9.020 0.000 4.156) 9.932 ======================= Grid point 680 (117/168) ======================= q-point: ( 0.31 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 9.191 0.000 -0.144) 9.192 1.535 ( 8.446 0.000 -1.661) 8.608 1.610 ( 10.069 0.000 0.891) 10.108 2.231 ( -3.851 0.000 -0.744) 3.922 3.432 ( 16.769 0.000 0.544) 16.777 4.182 ( 0.475 0.000 -0.240) 0.532 9.291 ( 1.568 0.000 -8.873) 9.011 9.491 ( 30.986 0.000 1.632) 31.029 10.675 ( 23.489 0.000 -2.250) 23.596 10.820 ( -28.600 0.000 -2.929) 28.750 11.567 ( -10.702 0.000 -1.007) 10.750 13.273 ( -12.255 0.000 3.089) 12.638 ======================= Grid point 681 (118/168) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 12.773 0.000 -1.120) 12.821 1.632 ( 1.284 0.000 -1.762) 2.180 1.785 ( 8.200 0.000 0.382) 8.209 2.149 ( -4.732 0.000 -0.565) 4.765 3.733 ( 14.168 0.000 1.288) 14.226 4.180 ( -1.195 0.000 0.803) 1.440 9.337 ( 4.262 0.000 -5.675) 7.097 10.070 ( 28.535 0.000 1.301) 28.565 10.242 ( -27.140 0.000 -3.249) 27.333 11.227 ( 30.312 0.000 -2.592) 30.422 11.324 ( -14.622 0.000 -0.366) 14.626 12.953 ( -21.342 0.000 1.763) 21.415 ======================= Grid point 682 (119/168) ======================= q-point: ( 0.46 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 11.801 0.000 -1.419) 11.886 1.581 ( -6.433 0.000 -1.607) 6.631 1.929 ( 6.773 0.000 -0.017) 6.773 2.048 ( -5.667 0.000 -0.327) 5.677 3.969 ( 10.169 0.000 1.686) 10.308 4.120 ( -5.349 0.000 1.529) 5.563 9.483 ( 11.404 0.000 -4.700) 12.335 9.785 ( -19.868 0.000 -4.419) 20.353 10.580 ( 24.174 0.000 0.840) 24.189 10.998 ( -19.243 0.000 0.270) 19.245 11.842 ( 32.792 0.000 -0.764) 32.801 12.455 ( -29.684 0.000 0.564) 29.689 ======================= Grid point 690 (120/168) ======================= q-point: ( 0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( -2.875 -2.875 3.864) 5.609 0.817 ( -2.336 -2.336 4.375) 5.482 1.155 ( 14.891 14.891 1.514) 21.114 2.467 ( 3.742 3.742 -0.831) 5.356 2.498 ( 5.718 5.718 -1.137) 8.166 4.231 ( -1.628 -1.628 -1.378) 2.683 7.746 ( -5.875 -5.875 -0.745) 8.341 8.783 ( 40.868 40.868 -5.630) 58.070 10.044 ( -3.819 -3.819 0.681) 5.443 11.820 ( -7.045 -7.045 -2.224) 10.209 11.985 ( -0.375 -0.375 -2.619) 2.673 13.849 ( -10.056 -10.056 2.721) 14.479 ======================= Grid point 691 (121/168) ======================= q-point: ( 0.15 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 1.373 -6.564 4.154) 7.888 0.811 ( 6.360 -10.987 1.420) 12.774 1.439 ( 14.199 16.559 0.399) 21.816 2.446 ( -2.148 9.689 -0.732) 9.951 2.755 ( 16.363 -0.547 -0.829) 16.393 4.197 ( -1.641 -0.640 -1.425) 2.265 7.812 ( 11.587 -29.176 -3.300) 31.565 9.526 ( 28.274 45.198 -9.096) 54.083 10.014 ( 6.974 -2.972 1.824) 7.797 11.643 ( -12.291 -11.739 -1.856) 17.097 11.876 ( -11.258 -3.844 -2.514) 12.159 13.647 ( -8.975 -2.252 3.980) 10.073 ======================= Grid point 692 (122/168) ======================= q-point: ( 0.23 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 3.216 -3.678 1.985) 5.273 1.030 ( 13.382 -16.607 0.354) 21.331 1.691 ( 11.765 16.729 -0.349) 20.455 2.397 ( -2.914 9.649 -0.633) 10.100 3.091 ( 17.869 -0.454 -0.295) 17.877 4.176 ( -0.361 -0.222 -1.068) 1.149 8.143 ( 21.520 -43.860 -5.157) 49.126 9.663 ( -3.394 10.771 -0.891) 11.328 10.496 ( 32.411 29.115 -5.021) 43.856 11.281 ( -25.687 -11.377 -1.747) 28.148 11.616 ( -13.701 -12.958 -2.119) 18.977 13.522 ( -4.928 5.853 3.745) 8.519 ======================= Grid point 693 (123/168) ======================= q-point: ( 0.31 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 8.944 -3.798 0.177) 9.718 1.275 ( 11.183 -14.414 -0.130) 18.244 1.888 ( 8.503 16.275 -0.677) 18.375 2.335 ( -3.469 9.976 -0.614) 10.580 3.428 ( 16.859 -0.271 0.450) 16.867 4.180 ( 0.432 -0.213 -0.220) 0.530 8.599 ( 24.602 -47.224 -5.572) 53.539 9.609 ( -0.402 -2.233 1.263) 2.597 10.700 ( -29.705 -10.465 -0.934) 31.508 11.085 ( 21.844 23.921 -1.889) 32.449 11.369 ( -8.683 -11.574 -4.925) 15.284 13.402 ( -8.756 11.728 2.539) 14.855 ======================= Grid point 694 (124/168) ======================= q-point: ( 0.38 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 12.047 -4.307 -0.641) 12.810 1.436 ( 5.059 -11.561 -0.500) 12.629 2.020 ( 5.395 15.632 -0.577) 16.547 2.264 ( -3.874 10.895 -0.612) 11.579 3.730 ( 14.180 -0.203 1.186) 14.231 4.177 ( -1.229 -0.301 0.781) 1.487 9.037 ( 19.271 -33.210 -4.843) 38.701 9.711 ( 12.518 -21.895 1.505) 25.266 10.139 ( -27.005 -10.614 -3.191) 29.191 10.969 ( -18.734 -30.981 1.809) 36.250 11.702 ( 27.670 34.525 -4.544) 44.478 13.155 ( -17.088 17.383 1.228) 24.406 ======================= Grid point 695 (125/168) ======================= q-point: ( 0.46 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 9.983 -5.897 -0.808) 11.623 1.456 ( -3.148 -8.656 -0.756) 9.241 2.108 ( 4.111 14.344 -0.419) 14.928 2.187 ( -4.068 12.447 -0.515) 13.104 3.967 ( 10.138 -0.251 1.603) 10.267 4.116 ( -5.335 -0.316 1.474) 5.544 9.347 ( 14.978 -15.265 -4.035) 21.764 9.680 ( -20.313 -10.934 -4.073) 23.426 10.085 ( 23.997 -39.115 0.979) 45.900 10.556 ( -23.617 -38.386 1.168) 45.085 12.241 ( 27.754 30.446 -1.529) 41.226 12.751 ( -24.365 23.919 0.029) 34.144 ======================= Grid point 704 (126/168) ======================= q-point: ( 0.15 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( -2.607 -2.607 2.563) 4.491 0.725 ( -1.790 -1.790 1.814) 3.114 1.745 ( 14.845 14.845 -0.454) 21.000 2.630 ( 4.366 4.366 0.148) 6.177 2.802 ( 9.710 9.710 -1.214) 13.786 4.182 ( -0.776 -0.776 -1.279) 1.685 7.427 ( -10.243 -10.243 -4.426) 15.146 9.823 ( -7.776 -7.776 3.540) 11.552 10.454 ( 40.654 40.654 -8.725) 58.151 11.374 ( -16.540 -16.540 -1.372) 23.431 11.663 ( -17.650 -17.650 -3.568) 25.215 13.631 ( 1.061 1.061 3.779) 4.066 ======================= Grid point 705 (127/168) ======================= q-point: ( 0.23 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 7.457 -6.669 2.957) 10.432 0.765 ( 8.895 -7.435 -0.755) 11.618 2.003 ( 11.834 15.351 -0.879) 19.403 2.624 ( -2.240 12.324 0.026) 12.526 3.095 ( 17.463 1.834 -0.628) 17.570 4.172 ( -0.119 -0.157 -0.885) 0.907 7.409 ( 7.676 -30.725 -4.691) 32.015 9.641 ( -10.056 -8.173 3.403) 13.398 10.954 ( -21.744 -14.178 1.061) 25.980 11.062 ( -0.435 -4.390 2.395) 5.020 11.382 ( 7.101 9.966 -14.389) 18.889 13.668 ( 1.617 8.419 2.878) 9.043 ======================= Grid point 706 (128/168) ======================= q-point: ( 0.31 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 9.413 -1.656 1.124) 9.623 1.027 ( 14.385 -10.486 -0.053) 17.802 2.198 ( 8.317 15.604 -0.822) 17.702 2.574 ( -2.768 13.668 -0.270) 13.948 3.431 ( 16.811 0.861 0.099) 16.833 4.176 ( 0.326 -0.095 -0.146) 0.370 7.695 ( 21.198 -44.082 -3.422) 49.034 9.459 ( -8.223 -11.985 2.181) 14.697 10.399 ( -30.567 -20.353 -1.295) 36.746 10.726 ( -23.366 -34.241 2.532) 41.531 11.852 ( 27.185 33.815 -8.995) 44.310 13.654 ( -3.789 13.004 1.682) 13.649 ======================= Grid point 707 (129/168) ======================= q-point: ( 0.38 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 11.523 -1.024 0.417) 11.576 1.252 ( 8.211 -6.931 0.246) 10.748 2.326 ( 5.147 15.732 -0.397) 16.558 2.520 ( -2.810 14.602 -0.566) 14.881 3.731 ( 14.046 0.467 0.846) 14.079 4.171 ( -1.306 -0.220 0.720) 1.507 8.194 ( 29.700 -48.461 -1.191) 56.850 9.350 ( -2.292 -18.169 0.238) 18.314 9.837 ( -27.065 -20.521 -2.777) 34.079 10.237 ( -26.978 -42.697 2.113) 50.550 12.352 ( 24.786 31.080 -4.782) 40.039 13.505 ( -11.705 17.244 0.517) 20.847 ======================= Grid point 708 (130/168) ======================= q-point: ( 0.46 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 8.183 -1.807 0.282) 8.385 1.328 ( -0.526 -3.847 0.271) 3.892 2.406 ( 3.380 15.767 -0.209) 16.127 2.465 ( -2.916 15.405 -0.494) 15.686 3.964 ( 9.953 0.102 1.330) 10.042 4.110 ( -5.243 -0.170 1.299) 5.405 8.796 ( 31.245 -42.217 0.338) 52.522 9.344 ( -25.182 -25.698 -1.511) 36.010 9.406 ( 8.692 -28.228 -1.541) 29.576 9.726 ( -23.859 -43.463 0.135) 49.582 12.810 ( 22.580 26.887 -2.174) 35.178 13.210 ( -18.509 22.011 -0.622) 28.765 ======================= Grid point 718 (131/168) ======================= q-point: ( 0.23 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 6.062 6.062 2.160) 8.841 0.751 ( 4.137 4.137 -0.263) 5.857 2.274 ( 12.457 12.457 -0.900) 17.640 2.795 ( 4.235 4.235 0.643) 6.023 3.214 ( 11.198 11.198 -1.068) 15.872 4.172 ( 0.195 0.195 -0.533) 0.601 6.997 ( -11.481 -11.481 -3.161) 16.542 9.430 ( -12.788 -12.788 3.455) 18.412 10.520 ( -27.747 -27.747 -0.401) 39.242 10.595 ( -29.958 -29.958 2.487) 42.440 11.920 ( 29.783 29.783 -11.110) 43.560 13.813 ( 5.829 5.829 1.920) 8.464 ======================= Grid point 719 (132/168) ======================= q-point: ( 0.31 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 12.470 4.618 2.650) 13.559 0.924 ( 13.999 1.242 -0.456) 14.061 2.479 ( 8.774 13.252 -0.387) 15.898 2.818 ( -0.663 10.579 0.127) 10.600 3.482 ( 15.030 5.058 -0.516) 15.866 4.178 ( 0.250 0.304 0.021) 0.394 6.970 ( 8.428 -29.661 -0.722) 30.844 9.176 ( -12.871 -16.868 2.112) 21.322 9.924 ( -31.335 -29.005 -1.129) 42.713 10.015 ( -31.495 -37.787 1.845) 49.226 12.442 ( 24.529 27.109 -7.434) 37.308 13.868 ( -0.487 8.624 0.952) 8.690 ======================= Grid point 720 (133/168) ======================= q-point: ( 0.38 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 11.668 6.393 1.369) 13.374 1.192 ( 11.490 1.238 1.016) 11.601 2.614 ( 5.462 13.860 0.391) 14.902 2.793 ( -1.672 13.075 -0.438) 13.189 3.758 ( 13.143 2.687 0.254) 13.417 4.171 ( -1.309 0.310 0.637) 1.489 7.301 ( 25.110 -41.998 1.914) 48.970 8.963 ( -8.378 -22.185 0.021) 23.714 9.341 ( -33.676 -34.283 1.379) 48.076 9.400 ( -26.550 -39.077 -1.657) 47.273 12.878 ( 21.021 23.552 -4.534) 31.892 13.787 ( -7.893 11.581 0.002) 14.015 ======================= Grid point 721 (134/168) ======================= q-point: ( 0.46 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 6.817 5.844 1.176) 9.055 1.326 ( 2.096 3.903 1.199) 4.590 2.698 ( 3.473 14.227 0.500) 14.653 2.754 ( -2.429 14.117 -0.196) 14.326 3.977 ( 9.315 1.408 0.842) 9.458 4.114 ( -4.907 0.628 0.989) 5.045 7.897 ( 35.433 -46.884 3.652) 58.881 8.619 ( -38.117 -45.347 3.969) 59.372 8.893 ( 0.831 -27.136 -2.639) 27.277 9.028 ( -13.098 -31.378 -3.897) 34.225 13.257 ( 18.195 19.485 -2.449) 26.772 13.572 ( -14.099 15.295 -1.039) 20.828 ======================= Grid point 732 (135/168) ======================= q-point: ( 0.31 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 12.642 12.642 3.378) 18.194 1.060 ( 11.153 11.153 -0.256) 15.775 2.701 ( 9.666 9.666 0.604) 13.683 2.961 ( 4.392 4.392 -0.102) 6.212 3.633 ( 10.126 10.126 -0.746) 14.340 4.185 ( 0.337 0.337 0.288) 0.557 6.593 ( -8.735 -8.735 2.214) 12.549 8.831 ( -18.264 -18.264 1.467) 25.871 9.266 ( -36.225 -36.225 -0.773) 51.236 9.342 ( -33.436 -33.436 0.889) 47.295 12.903 ( 21.070 21.070 -5.650) 30.328 13.973 ( 2.032 2.032 0.291) 2.888 ======================= Grid point 733 (136/168) ======================= q-point: ( 0.38 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 11.838 12.082 1.951) 17.027 1.304 ( 12.361 9.717 1.270) 15.774 2.852 ( 6.109 10.581 1.643) 12.327 3.006 ( 0.769 8.788 -0.651) 8.846 3.841 ( 10.609 5.778 -0.312) 12.084 4.182 ( -0.991 0.702 0.541) 1.329 6.643 ( 13.641 -24.825 4.413) 28.668 8.481 ( -22.845 -30.587 1.948) 38.226 8.580 ( -30.100 -33.471 -1.148) 45.029 8.752 ( -25.254 -34.177 -0.652) 42.500 13.268 ( 17.056 17.172 -3.926) 24.519 13.946 ( -4.675 4.909 -0.419) 6.792 ======================= Grid point 734 (137/168) ======================= q-point: ( 0.46 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 5.683 11.606 1.413) 13.000 1.470 ( 4.057 10.401 1.560) 11.273 2.945 ( 3.729 11.182 1.411) 11.871 2.997 ( -1.667 10.888 0.024) 11.015 4.021 ( 7.810 3.163 0.247) 8.430 4.136 ( -4.050 1.575 0.571) 4.383 7.086 ( 30.987 -35.384 4.859) 47.285 7.776 ( -38.972 -39.710 3.613) 55.756 8.340 ( -3.873 -29.940 -1.685) 30.237 8.404 ( -10.699 -33.707 -2.255) 35.436 13.567 ( 13.934 12.878 -2.462) 19.133 13.801 ( -10.105 8.603 -1.305) 13.335 ======================= Grid point 746 (138/168) ======================= q-point: ( 0.38 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 11.744 11.744 2.608) 16.812 1.521 ( 11.474 11.474 0.294) 16.229 3.021 ( 7.030 7.030 2.581) 10.272 3.132 ( 4.249 4.249 -0.963) 6.086 3.969 ( 6.993 6.993 -0.416) 9.899 4.190 ( -0.098 -0.098 0.398) 0.422 6.386 ( -1.201 -1.201 5.469) 5.727 7.814 ( -34.772 -34.772 -0.681) 49.180 8.089 ( -21.386 -21.386 -1.199) 30.268 8.117 ( -28.605 -28.605 2.914) 40.558 13.553 ( 12.690 12.690 -3.144) 18.219 13.981 ( -1.113 -1.113 -0.902) 1.814 ======================= Grid point 747 (139/168) ======================= q-point: ( 0.46 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 846 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 5.004 11.508 1.172) 12.604 1.690 ( 4.745 11.110 1.178) 12.138 3.127 ( 4.014 7.698 1.868) 8.880 3.170 ( -0.255 6.924 0.046) 6.928 4.091 ( 5.379 3.809 -0.161) 6.593 4.168 ( -2.476 1.479 0.159) 2.889 6.590 ( 21.289 -15.019 4.115) 26.377 7.142 ( -33.835 -25.462 0.850) 42.354 7.750 ( -8.272 -31.415 2.140) 32.556 7.777 ( -10.047 -28.268 0.091) 30.000 13.765 ( 9.326 7.929 -2.314) 12.458 13.912 ( -5.795 3.160 -1.538) 6.777 ======================= Grid point 760 (140/168) ======================= q-point: ( 0.46 0.46 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 462 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 4.763 4.763 0.997) 6.810 1.852 ( 4.743 4.743 0.669) 6.741 3.238 ( 3.611 3.611 1.312) 5.272 3.257 ( 1.824 1.824 0.415) 2.613 4.155 ( 2.520 2.520 -0.249) 3.572 4.182 ( -0.221 -0.221 -0.125) 0.337 6.519 ( 6.842 6.842 0.664) 9.698 6.766 ( -15.890 -15.890 -2.916) 22.661 7.284 ( -12.363 -12.363 6.858) 18.781 7.337 ( -15.477 -15.477 3.948) 22.242 13.881 ( 4.271 4.271 -2.074) 6.386 13.931 ( -0.924 -0.924 -1.798) 2.223 ======================= Grid point 845 (141/168) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 0.000 0.000 0.000) 0.000 0.821 ( -0.000 -0.000 0.000) 0.000 0.923 ( -0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 4.262 ( 0.000 0.000 0.000) 0.000 7.882 ( 0.000 0.000 0.000) 0.000 7.882 ( 0.000 0.000 0.000) 0.000 10.105 ( 0.000 0.000 0.000) 0.000 11.925 ( -0.000 0.000 0.000) 0.000 11.925 ( 0.000 0.000 0.000) 0.000 14.101 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 847 (142/168) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( -2.718 0.000 0.000) 2.718 0.893 ( 7.190 0.000 -0.000) 7.190 0.931 ( 10.308 0.000 0.000) 10.308 2.364 ( -1.002 0.000 0.000) 1.002 2.483 ( 10.732 0.000 0.000) 10.732 4.235 ( -2.439 0.000 0.000) 2.439 8.016 ( 13.618 0.000 0.000) 13.618 8.132 ( 23.591 0.000 0.000) 23.591 10.086 ( -1.535 0.000 0.000) 1.535 11.903 ( -2.235 0.000 0.000) 2.235 11.912 ( -2.226 0.000 0.000) 2.226 13.976 ( -11.842 0.000 0.000) 11.842 ======================= Grid point 849 (143/168) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -2.083 0.000 0.000) 2.083 1.080 ( 11.548 0.000 0.000) 11.548 1.167 ( 13.086 0.000 0.000) 13.086 2.335 ( -1.973 0.000 0.000) 1.973 2.754 ( 16.549 0.000 0.000) 16.549 4.188 ( -2.018 0.000 0.000) 2.018 8.387 ( 24.154 0.000 0.000) 24.154 8.655 ( 26.844 0.000 0.000) 26.844 10.081 ( 2.562 0.000 0.000) 2.562 11.779 ( -13.219 0.000 0.000) 13.219 11.838 ( -4.579 0.000 0.000) 4.579 13.716 ( -13.125 0.000 0.000) 13.125 ======================= Grid point 851 (144/168) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 2.155 0.000 0.000) 2.155 1.314 ( 12.073 0.000 0.000) 12.073 1.411 ( 11.840 0.000 0.000) 11.840 2.288 ( -2.896 0.000 0.000) 2.896 3.094 ( 18.133 0.000 0.000) 18.133 4.167 ( -0.093 0.000 0.000) 0.093 8.916 ( 29.875 0.000 0.000) 29.875 9.051 ( 13.014 0.000 0.000) 13.014 10.246 ( 15.420 0.000 0.000) 15.420 11.381 ( -27.213 0.000 0.000) 27.213 11.725 ( -7.208 0.000 0.000) 7.208 13.505 ( -9.367 0.000 0.000) 9.367 ======================= Grid point 853 (145/168) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 8.362 0.000 0.000) 8.362 1.517 ( 8.317 0.000 0.000) 8.317 1.619 ( 9.765 0.000 0.000) 9.765 2.224 ( -3.768 0.000 0.000) 3.768 3.438 ( 17.214 0.000 0.000) 17.214 4.179 ( 1.030 0.000 0.000) 1.030 9.197 ( 4.197 0.000 0.000) 4.197 9.508 ( 30.845 0.000 0.000) 30.845 10.653 ( 25.598 0.000 0.000) 25.598 10.794 ( -31.869 0.000 0.000) 31.869 11.557 ( -10.371 0.000 0.000) 10.371 13.303 ( -12.981 0.000 0.000) 12.981 ======================= Grid point 855 (146/168) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 12.470 0.000 0.000) 12.470 1.614 ( 1.342 0.000 0.000) 1.342 1.789 ( 7.960 0.000 0.000) 7.960 2.143 ( -4.620 0.000 0.000) 4.620 3.746 ( 14.500 0.000 0.000) 14.500 4.188 ( -0.688 0.000 0.000) 0.688 9.278 ( 5.339 0.000 0.000) 5.339 10.083 ( 28.323 0.000 0.000) 28.323 10.206 ( -28.057 0.000 0.000) 28.057 11.205 ( 31.202 0.000 0.000) 31.202 11.320 ( -14.276 0.000 0.000) 14.276 12.969 ( -21.999 0.000 0.000) 21.999 ======================= Grid point 857 (147/168) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 11.676 0.000 0.000) 11.676 1.565 ( -6.296 0.000 0.000) 6.296 1.929 ( 6.584 0.000 0.000) 6.584 2.045 ( -5.521 0.000 0.000) 5.521 3.987 ( 10.237 0.000 0.000) 10.237 4.135 ( -5.096 0.000 0.000) 5.096 9.435 ( 11.547 0.000 0.000) 11.547 9.738 ( -20.112 0.000 0.000) 20.112 10.588 ( 23.895 0.000 0.000) 23.895 11.001 ( -18.917 0.000 0.000) 18.917 11.836 ( 33.494 0.000 0.000) 33.494 12.460 ( -30.225 0.000 0.000) 30.225 ======================= Grid point 873 (148/168) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -3.097 -3.097 0.000) 4.380 0.862 ( -2.841 -2.841 0.000) 4.018 1.170 ( 14.249 14.249 0.000) 20.151 2.458 ( 3.918 3.918 0.000) 5.541 2.486 ( 5.680 5.680 0.000) 8.033 4.217 ( -1.694 -1.694 0.000) 2.395 7.736 ( -7.167 -7.167 0.000) 10.136 8.730 ( 38.376 38.376 0.000) 54.271 10.054 ( -2.831 -2.831 0.000) 4.004 11.796 ( -6.919 -6.919 0.000) 9.785 11.958 ( -0.449 -0.449 0.000) 0.635 13.876 ( -9.262 -9.262 0.000) 13.099 ======================= Grid point 875 (149/168) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( -2.292 -3.159 0.000) 3.902 0.813 ( 8.241 -14.519 -0.000) 16.695 1.443 ( 13.723 16.002 0.000) 21.081 2.438 ( -2.071 9.943 0.000) 10.157 2.747 ( 16.564 -0.559 0.000) 16.573 4.182 ( -1.590 -0.596 0.000) 1.698 7.774 ( 10.221 -29.920 0.000) 31.618 9.438 ( 29.371 46.780 0.000) 55.236 10.036 ( 5.398 -4.079 0.000) 6.765 11.624 ( -12.055 -11.530 0.000) 16.681 11.850 ( -11.004 -4.068 0.000) 11.732 13.687 ( -8.648 -2.158 0.000) 8.913 ======================= Grid point 877 (150/168) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 2.012 -3.420 0.000) 3.968 1.032 ( 13.090 -16.751 0.000) 21.259 1.688 ( 11.483 16.313 0.000) 19.950 2.390 ( -2.886 9.884 0.000) 10.297 3.087 ( 18.226 -0.510 0.000) 18.233 4.165 ( -0.030 -0.157 0.000) 0.159 8.086 ( 20.978 -43.949 0.000) 48.699 9.654 ( -0.907 16.043 0.000) 16.068 10.450 ( 31.659 25.872 0.000) 40.886 11.264 ( -25.958 -11.537 0.000) 28.406 11.595 ( -13.585 -13.724 0.000) 19.311 13.560 ( -5.435 5.489 0.000) 7.724 ======================= Grid point 879 (151/168) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 8.212 -3.460 0.000) 8.911 1.273 ( 11.013 -14.211 0.000) 17.978 1.881 ( 8.457 16.031 0.000) 18.125 2.328 ( -3.474 10.097 0.000) 10.678 3.433 ( 17.288 -0.374 0.000) 17.292 4.177 ( 0.963 -0.188 0.000) 0.981 8.539 ( 24.845 -46.120 0.000) 52.386 9.624 ( 0.083 -1.376 0.000) 1.378 10.688 ( -31.637 -10.886 0.000) 33.458 11.067 ( 31.377 34.721 0.000) 46.798 11.323 ( -15.330 -22.658 0.000) 27.357 13.427 ( -9.495 11.295 0.000) 14.756 ======================= Grid point 881 (152/168) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 11.814 -3.847 0.000) 12.425 1.431 ( 4.904 -11.117 0.000) 12.150 2.014 ( 5.509 15.522 0.000) 16.471 2.257 ( -3.853 10.860 0.000) 11.524 3.742 ( 14.517 -0.312 0.000) 14.520 4.184 ( -0.742 -0.322 0.000) 0.808 8.987 ( 19.954 -31.582 0.000) 37.357 9.727 ( 12.225 -22.444 0.000) 25.558 10.104 ( -27.854 -10.537 0.000) 29.780 10.989 ( -19.534 -30.760 0.000) 36.438 11.658 ( 30.079 34.340 0.000) 45.651 13.167 ( -17.730 16.995 0.000) 24.560 ======================= Grid point 883 (153/168) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 9.942 -5.371 0.000) 11.300 1.448 ( -3.192 -8.105 0.000) 8.711 2.104 ( 4.111 14.269 0.000) 14.849 2.181 ( -3.979 12.347 0.000) 12.972 3.983 ( 10.220 -0.340 0.000) 10.226 4.131 ( -5.098 -0.373 0.000) 5.112 9.306 ( 15.016 -14.273 0.000) 20.717 9.637 ( -20.363 -10.511 0.000) 22.916 10.095 ( 23.906 -39.277 0.000) 45.980 10.568 ( -23.829 -38.001 0.000) 44.854 12.227 ( 28.763 29.968 0.000) 41.537 12.751 ( -24.960 23.536 0.000) 34.306 ======================= Grid point 901 (154/168) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( -3.015 -3.015 0.000) 4.264 0.744 ( -2.550 -2.550 0.000) 3.607 1.740 ( 14.516 14.516 0.000) 20.529 2.631 ( 4.618 4.618 0.000) 6.531 2.790 ( 9.720 9.720 0.000) 13.745 4.168 ( -0.648 -0.648 0.000) 0.916 7.378 ( -10.659 -10.659 0.000) 15.074 9.863 ( -7.390 -7.390 0.000) 10.451 10.365 ( 42.047 42.047 0.000) 59.463 11.359 ( -16.242 -16.242 0.000) 22.969 11.629 ( -18.651 -18.651 0.000) 26.376 13.670 ( 0.751 0.751 0.000) 1.062 ======================= Grid point 903 (155/168) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 13.161 -12.282 0.000) 18.002 0.735 ( 2.322 -2.110 -0.000) 3.137 1.995 ( 11.739 15.214 0.000) 19.217 2.624 ( -2.365 12.768 0.000) 12.985 3.089 ( 17.821 1.532 0.000) 17.886 4.163 ( 0.182 -0.017 0.000) 0.183 7.358 ( 8.018 -30.104 0.000) 31.153 9.678 ( -10.517 -7.592 0.000) 12.971 10.962 ( -26.128 -19.371 0.000) 32.525 11.126 ( 36.088 37.855 0.000) 52.301 11.199 ( -23.304 -26.634 -0.000) 35.390 13.697 ( 1.006 7.936 0.000) 8.000 ======================= Grid point 905 (156/168) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 8.668 -1.004 0.000) 8.726 1.025 ( 14.803 -10.609 0.000) 18.212 2.190 ( 8.477 15.692 0.000) 17.835 2.571 ( -2.953 13.883 0.000) 14.194 3.432 ( 17.225 0.593 0.000) 17.235 4.174 ( 0.783 -0.030 0.000) 0.784 7.659 ( 22.308 -42.733 0.000) 48.206 9.483 ( -9.135 -11.852 0.000) 14.964 10.384 ( -31.568 -20.324 0.000) 37.544 10.753 ( -23.859 -34.825 0.000) 42.214 11.761 ( 30.135 34.698 0.000) 45.957 13.671 ( -4.453 12.605 0.000) 13.368 ======================= Grid point 907 (157/168) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 11.337 -0.462 0.000) 11.347 1.255 ( 8.294 -6.513 0.000) 10.546 2.323 ( 5.375 16.011 0.000) 16.889 2.514 ( -2.900 14.657 0.000) 14.941 3.739 ( 14.403 0.216 0.000) 14.405 4.178 ( -0.885 -0.255 0.000) 0.920 8.182 ( 30.920 -46.618 0.000) 55.940 9.354 ( -3.440 -18.587 0.000) 18.903 9.806 ( -27.464 -20.134 0.000) 34.053 10.259 ( -27.334 -42.743 0.000) 50.736 12.304 ( 26.524 31.033 0.000) 40.824 13.510 ( -12.289 16.945 0.000) 20.933 ======================= Grid point 909 (158/168) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 8.148 -1.243 0.000) 8.242 1.330 ( -0.506 -3.297 0.000) 3.335 2.404 ( 3.294 16.042 0.000) 16.377 2.460 ( -2.736 15.498 0.000) 15.738 3.977 ( 10.082 -0.097 0.000) 10.082 4.124 ( -5.063 -0.294 0.000) 5.072 8.799 ( 31.286 -39.406 0.000) 50.315 9.325 ( -23.777 -22.702 0.000) 32.875 9.390 ( 8.607 -30.059 0.000) 31.267 9.730 ( -25.523 -45.512 0.000) 52.180 12.788 ( 23.587 26.628 0.000) 35.572 13.204 ( -19.131 21.736 0.000) 28.956 ======================= Grid point 929 (159/168) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 6.368 6.368 0.000) 9.005 0.747 ( 3.879 3.879 0.000) 5.486 2.265 ( 12.591 12.591 0.000) 17.807 2.801 ( 4.211 4.211 0.000) 5.955 3.203 ( 11.264 11.264 0.000) 15.930 4.167 ( 0.438 0.438 0.000) 0.619 6.963 ( -10.336 -10.336 0.000) 14.617 9.467 ( -13.265 -13.265 0.000) 18.759 10.516 ( -27.579 -27.579 0.000) 39.003 10.621 ( -31.233 -31.233 0.000) 44.171 11.807 ( 32.132 32.132 0.000) 45.442 13.833 ( 5.310 5.310 0.000) 7.510 ======================= Grid point 931 (160/168) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 10.050 5.755 0.000) 11.581 0.915 ( 16.631 0.700 0.000) 16.646 2.475 ( 9.174 13.638 0.000) 16.437 2.819 ( -1.048 10.702 0.000) 10.753 3.477 ( 15.434 4.742 0.000) 16.146 4.178 ( 0.583 0.427 0.000) 0.723 6.962 ( 9.921 -28.081 0.000) 29.782 9.198 ( -13.853 -17.133 0.000) 22.033 9.911 ( -32.312 -28.757 0.000) 43.255 10.034 ( -31.151 -38.263 0.000) 49.340 12.367 ( 26.265 27.977 0.000) 38.374 13.878 ( -1.004 8.274 0.000) 8.335 ======================= Grid point 933 (161/168) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( 11.448 6.620 0.000) 13.224 1.203 ( 11.749 1.732 0.000) 11.876 2.619 ( 5.801 14.441 0.000) 15.563 2.788 ( -1.824 13.078 0.000) 13.205 3.761 ( 13.533 2.333 0.000) 13.732 4.178 ( -1.019 0.269 0.000) 1.054 7.321 ( 26.379 -40.478 0.000) 48.315 8.964 ( -9.532 -22.027 0.000) 24.001 9.338 ( -27.627 -28.055 0.000) 39.374 9.398 ( -33.048 -45.286 0.000) 56.062 12.833 ( 22.334 23.764 0.000) 32.612 13.787 ( -8.403 11.361 0.000) 14.130 ======================= Grid point 935 (162/168) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 6.833 6.114 0.000) 9.169 1.339 ( 2.070 4.310 0.000) 4.782 2.704 ( 3.193 14.718 0.000) 15.060 2.752 ( -2.022 14.262 -0.000) 14.405 3.986 ( 9.524 1.101 0.000) 9.588 4.124 ( -4.838 0.432 0.000) 4.857 7.935 ( 36.006 -45.817 0.000) 58.271 8.662 ( -38.219 -44.617 0.000) 58.748 8.864 ( 0.011 -27.010 0.000) 27.010 8.987 ( -12.964 -31.355 0.000) 33.930 13.233 ( 19.082 19.401 0.000) 27.213 13.561 ( -14.706 15.127 0.000) 21.097 ======================= Grid point 957 (163/168) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 11.308 11.308 0.000) 15.992 1.059 ( 12.767 12.767 0.000) 18.055 2.708 ( 10.321 10.321 0.000) 14.596 2.959 ( 4.025 4.025 0.000) 5.692 3.625 ( 10.223 10.223 0.000) 14.457 4.188 ( 0.494 0.494 0.000) 0.698 6.615 ( -7.258 -7.258 0.000) 10.265 8.846 ( -18.609 -18.609 0.000) 26.317 9.258 ( -36.740 -36.740 0.000) 51.958 9.351 ( -33.366 -33.366 0.000) 47.187 12.846 ( 22.012 22.012 0.000) 31.129 13.976 ( 1.680 1.680 0.000) 2.375 ======================= Grid point 959 (164/168) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 11.600 11.831 0.000) 16.569 1.323 ( 12.499 10.050 0.000) 16.038 2.870 ( 6.507 11.401 0.000) 13.128 2.998 ( 0.628 8.432 -0.000) 8.456 3.837 ( 10.920 5.576 0.000) 12.261 4.188 ( -0.894 0.648 0.000) 1.104 6.688 ( 14.388 -23.821 0.000) 27.829 8.515 ( -14.713 -23.930 -0.000) 28.091 8.552 ( -37.420 -41.539 0.000) 55.908 8.748 ( -26.684 -32.430 0.000) 41.997 13.228 ( 17.907 17.537 0.000) 25.064 13.942 ( -5.089 4.685 0.000) 6.917 ======================= Grid point 961 (165/168) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.465 ( 5.829 11.475 0.000) 12.871 1.487 ( 3.824 10.442 0.000) 11.120 2.961 ( 3.039 11.734 0.000) 12.121 2.996 ( -0.825 10.823 -0.000) 10.854 4.024 ( 8.067 2.867 0.000) 8.561 4.142 ( -4.125 1.343 0.000) 4.338 7.136 ( 30.710 -35.282 0.000) 46.775 7.814 ( -38.088 -40.662 0.000) 55.715 8.321 ( -4.287 -28.989 0.000) 29.304 8.381 ( -10.973 -32.129 0.000) 33.951 13.542 ( 14.627 12.910 0.000) 19.509 13.788 ( -10.640 8.478 0.000) 13.604 ======================= Grid point 985 (166/168) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 11.598 11.598 0.000) 16.402 1.544 ( 11.293 11.293 0.000) 15.971 3.052 ( 7.363 7.363 0.000) 10.412 3.116 ( 4.139 4.139 -0.000) 5.853 3.964 ( 7.064 7.064 -0.000) 9.990 4.195 ( -0.195 -0.195 0.000) 0.276 6.441 ( -1.299 -1.299 0.000) 1.837 7.809 ( -35.913 -35.913 0.000) 50.789 8.076 ( -20.443 -20.443 0.000) 28.911 8.146 ( -27.632 -27.632 0.000) 39.078 13.521 ( 13.123 13.123 0.000) 18.558 13.972 ( -1.408 -1.408 0.000) 1.992 ======================= Grid point 987 (167/168) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 5.227 11.285 0.000) 12.437 1.704 ( 4.355 10.881 0.000) 11.720 3.151 ( 2.823 7.807 0.000) 8.302 3.166 ( 1.022 6.837 -0.000) 6.912 4.090 ( 5.553 3.680 0.000) 6.662 4.169 ( -2.632 1.286 0.000) 2.929 6.629 ( 19.891 -16.202 0.000) 25.655 7.148 ( -32.094 -27.649 0.000) 42.362 7.775 ( -9.529 -29.131 -0.000) 30.650 7.778 ( -9.013 -26.090 0.000) 27.603 13.741 ( 9.764 8.033 0.000) 12.643 13.896 ( -6.179 3.027 0.000) 6.880 ======================= Grid point 1013 (168/168) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 1.94e-05 1.94e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 4.813 4.813 0.000) 6.806 1.862 ( 4.500 4.500 0.000) 6.364 3.255 ( 2.834 2.834 0.000) 4.008 3.257 ( 2.487 2.487 -0.000) 3.516 4.153 ( 2.540 2.540 -0.000) 3.591 4.181 ( -0.331 -0.331 0.000) 0.468 6.522 ( 4.351 4.351 0.000) 6.153 6.736 ( -16.225 -16.225 0.000) 22.946 7.354 ( -11.564 -11.564 0.000) 16.354 7.380 ( -13.112 -13.112 0.000) 18.544 13.860 ( 4.413 4.413 0.000) 6.241 13.913 ( -1.072 -1.072 0.000) 1.517 =================== 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 3/20280 10.0 125.243 125.243 18.458 -0.000 -0.000 0.000 3/20280 20.0 111.063 111.063 10.137 0.000 0.000 0.000 3/20280 30.0 88.620 88.620 6.777 0.000 0.000 0.000 3/20280 40.0 71.972 71.972 5.052 0.000 -0.000 0.000 3/20280 50.0 59.670 59.670 4.015 0.000 -0.000 0.000 3/20280 60.0 50.308 50.308 3.323 0.000 -0.000 0.000 3/20280 70.0 43.031 43.031 2.828 0.000 -0.000 0.000 3/20280 80.0 37.303 37.303 2.459 0.000 -0.000 0.000 3/20280 90.0 32.750 32.750 2.174 0.000 -0.000 0.000 3/20280 100.0 29.093 29.093 1.950 0.000 -0.000 0.000 3/20280 110.0 26.122 26.122 1.768 0.000 -0.000 0.000 3/20280 120.0 23.678 23.678 1.619 0.000 -0.000 0.000 3/20280 130.0 21.643 21.643 1.494 0.000 -0.000 0.000 3/20280 140.0 19.927 19.927 1.388 -0.000 -0.000 0.000 3/20280 150.0 18.464 18.464 1.297 -0.000 -0.000 0.000 3/20280 160.0 17.203 17.203 1.218 -0.000 -0.000 0.000 3/20280 170.0 16.105 16.105 1.148 -0.000 -0.000 0.000 3/20280 180.0 15.142 15.142 1.086 -0.000 -0.000 0.000 3/20280 190.0 14.290 14.290 1.031 -0.000 -0.000 0.000 3/20280 200.0 13.530 13.530 0.981 -0.000 -0.000 0.000 3/20280 210.0 12.849 12.849 0.936 -0.000 -0.000 0.000 3/20280 220.0 12.235 12.235 0.895 -0.000 -0.000 0.000 3/20280 230.0 11.678 11.678 0.857 -0.000 -0.000 0.000 3/20280 240.0 11.170 11.170 0.823 -0.000 -0.000 0.000 3/20280 250.0 10.706 10.706 0.791 -0.000 -0.000 0.000 3/20280 260.0 10.279 10.279 0.762 -0.000 -0.000 0.000 3/20280 270.0 9.886 9.886 0.734 -0.000 -0.000 0.000 3/20280 280.0 9.522 9.522 0.709 -0.000 -0.000 0.000 3/20280 290.0 9.184 9.184 0.685 -0.000 -0.000 0.000 3/20280 300.0 8.870 8.870 0.663 -0.000 -0.000 0.000 3/20280 310.0 8.577 8.577 0.642 -0.000 -0.000 0.000 3/20280 320.0 8.303 8.303 0.623 -0.000 -0.000 0.000 3/20280 330.0 8.046 8.046 0.605 -0.000 -0.000 0.000 3/20280 340.0 7.805 7.805 0.587 -0.000 -0.000 0.000 3/20280 350.0 7.578 7.578 0.571 -0.000 -0.000 0.000 3/20280 360.0 7.363 7.363 0.556 -0.000 -0.000 0.000 3/20280 370.0 7.161 7.161 0.541 -0.000 -0.000 0.000 3/20280 380.0 6.970 6.970 0.527 -0.000 -0.000 0.000 3/20280 390.0 6.789 6.789 0.514 -0.000 -0.000 0.000 3/20280 400.0 6.617 6.617 0.501 -0.000 -0.000 0.000 3/20280 410.0 6.453 6.453 0.489 -0.000 -0.000 0.000 3/20280 420.0 6.298 6.298 0.478 -0.000 -0.000 0.000 3/20280 430.0 6.150 6.150 0.467 -0.000 -0.000 0.000 3/20280 440.0 6.008 6.008 0.457 -0.000 -0.000 0.000 3/20280 450.0 5.873 5.873 0.447 -0.000 -0.000 0.000 3/20280 460.0 5.744 5.744 0.437 -0.000 -0.000 0.000 3/20280 470.0 5.621 5.621 0.428 -0.000 -0.000 0.000 3/20280 480.0 5.503 5.503 0.419 -0.000 -0.000 0.000 3/20280 490.0 5.390 5.390 0.411 -0.000 -0.000 0.000 3/20280 500.0 5.281 5.281 0.403 -0.000 -0.000 0.000 3/20280 510.0 5.177 5.177 0.395 -0.000 -0.000 0.000 3/20280 520.0 5.076 5.076 0.387 -0.000 -0.000 0.000 3/20280 530.0 4.980 4.980 0.380 -0.000 -0.000 0.000 3/20280 540.0 4.887 4.887 0.373 -0.000 -0.000 0.000 3/20280 550.0 4.798 4.798 0.367 -0.000 -0.000 0.000 3/20280 560.0 4.711 4.711 0.360 -0.000 -0.000 0.000 3/20280 570.0 4.628 4.628 0.354 -0.000 -0.000 0.000 3/20280 580.0 4.548 4.548 0.348 -0.000 -0.000 0.000 3/20280 590.0 4.470 4.470 0.342 -0.000 -0.000 0.000 3/20280 600.0 4.396 4.396 0.336 -0.000 -0.000 0.000 3/20280 610.0 4.323 4.323 0.331 -0.000 -0.000 0.000 3/20280 620.0 4.253 4.253 0.326 -0.000 -0.000 0.000 3/20280 630.0 4.185 4.185 0.321 -0.000 -0.000 0.000 3/20280 640.0 4.120 4.120 0.316 -0.000 -0.000 0.000 3/20280 650.0 4.056 4.056 0.311 -0.000 -0.000 0.000 3/20280 660.0 3.994 3.994 0.306 -0.000 -0.000 0.000 3/20280 670.0 3.934 3.934 0.302 -0.000 -0.000 0.000 3/20280 680.0 3.876 3.876 0.297 -0.000 -0.000 0.000 3/20280 690.0 3.820 3.820 0.293 -0.000 -0.000 0.000 3/20280 700.0 3.765 3.765 0.289 -0.000 -0.000 0.000 3/20280 710.0 3.712 3.712 0.285 -0.000 -0.000 0.000 3/20280 720.0 3.660 3.660 0.281 -0.000 -0.000 0.000 3/20280 730.0 3.610 3.610 0.277 -0.000 -0.000 0.000 3/20280 740.0 3.561 3.561 0.273 -0.000 -0.000 0.000 3/20280 750.0 3.513 3.513 0.270 -0.000 -0.000 0.000 3/20280 760.0 3.467 3.467 0.266 -0.000 -0.000 0.000 3/20280 770.0 3.422 3.422 0.263 -0.000 -0.000 0.000 3/20280 780.0 3.378 3.378 0.259 -0.000 -0.000 0.000 3/20280 790.0 3.335 3.335 0.256 -0.000 -0.000 0.000 3/20280 800.0 3.293 3.293 0.253 -0.000 -0.000 0.000 3/20280 810.0 3.252 3.252 0.250 -0.000 -0.000 0.000 3/20280 820.0 3.212 3.212 0.247 -0.000 -0.000 0.000 3/20280 830.0 3.174 3.174 0.244 -0.000 -0.000 0.000 3/20280 840.0 3.136 3.136 0.241 -0.000 -0.000 0.000 3/20280 850.0 3.099 3.099 0.238 -0.000 -0.000 0.000 3/20280 860.0 3.063 3.063 0.235 -0.000 -0.000 0.000 3/20280 870.0 3.027 3.027 0.233 -0.000 -0.000 0.000 3/20280 880.0 2.993 2.993 0.230 -0.000 -0.000 0.000 3/20280 890.0 2.959 2.959 0.227 -0.000 -0.000 0.000 3/20280 900.0 2.926 2.926 0.225 -0.000 -0.000 0.000 3/20280 910.0 2.894 2.894 0.223 -0.000 -0.000 0.000 3/20280 920.0 2.863 2.863 0.220 -0.000 -0.000 0.000 3/20280 930.0 2.832 2.832 0.218 -0.000 -0.000 0.000 3/20280 940.0 2.801 2.801 0.215 -0.000 -0.000 0.000 3/20280 950.0 2.772 2.772 0.213 -0.000 -0.000 0.000 3/20280 960.0 2.743 2.743 0.211 -0.000 -0.000 0.000 3/20280 970.0 2.715 2.715 0.209 -0.000 -0.000 0.000 3/20280 980.0 2.687 2.687 0.207 -0.000 -0.000 0.000 3/20280 990.0 2.660 2.660 0.205 -0.000 -0.000 0.000 3/20280 1000.0 2.633 2.633 0.203 -0.000 -0.000 0.000 3/20280 Thermal conductivity related properties were written into "kappa-m131310.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:49:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|