----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:23:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 432 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.801743429161108 0.000000000000000 0.000000000000000 b -1.900871714580554 3.292406388324085 0.000000000000000 c 0.000000000000000 0.000000000000000 8.821026610000001 Atomic positions (fractional): *1 Be 0.33333333333333 0.66666666666667 0.75000000000000 9.012 2 Be 0.66666666666667 0.33333333333333 0.25000000000000 9.012 *3 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 4 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 *5 As 0.66666666666667 0.33333333333333 0.75000000000000 74.922 6 As 0.33333333333333 0.66666666666667 0.25000000000000 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.801743429161108 0.000000000000000 0.000000000000000 b -1.900871714580554 3.292406388324085 0.000000000000000 c 0.000000000000000 0.000000000000000 8.821026610000001 Atomic positions (fractional): *1 Be 0.33333333333333 0.66666666666667 0.75000000000000 9.012 > 1 2 Be 0.66666666666667 0.33333333333333 0.25000000000000 9.012 > 2 *3 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 3 4 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 4 *5 As 0.66666666666667 0.33333333333333 0.75000000000000 74.922 > 5 6 As 0.33333333333333 0.66666666666667 0.25000000000000 74.922 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.405230287483324 0.000000000000000 0.000000000000000 b -5.702615143741662 9.877219164972255 0.000000000000000 c 0.000000000000000 0.000000000000000 17.642053220000001 Atomic positions (fractional): *1 Be 0.11111111111111 0.22222222222222 0.37500000000000 9.012 > 1 2 Be 0.44444444444444 0.22222222222222 0.37500000000000 9.012 > 1 3 Be 0.77777777777778 0.22222222222222 0.37500000000000 9.012 > 1 4 Be 0.11111111111111 0.55555555555556 0.37500000000000 9.012 > 1 5 Be 0.44444444444444 0.55555555555556 0.37500000000000 9.012 > 1 6 Be 0.77777777777778 0.55555555555556 0.37500000000000 9.012 > 1 7 Be 0.11111111111111 0.88888888888889 0.37500000000000 9.012 > 1 8 Be 0.44444444444444 0.88888888888889 0.37500000000000 9.012 > 1 9 Be 0.77777777777778 0.88888888888889 0.37500000000000 9.012 > 1 10 Be 0.11111111111111 0.22222222222222 0.87500000000000 9.012 > 1 11 Be 0.44444444444444 0.22222222222222 0.87500000000000 9.012 > 1 12 Be 0.77777777777778 0.22222222222222 0.87500000000000 9.012 > 1 13 Be 0.11111111111111 0.55555555555556 0.87500000000000 9.012 > 1 14 Be 0.44444444444444 0.55555555555556 0.87500000000000 9.012 > 1 15 Be 0.77777777777778 0.55555555555556 0.87500000000000 9.012 > 1 16 Be 0.11111111111111 0.88888888888889 0.87500000000000 9.012 > 1 17 Be 0.44444444444444 0.88888888888889 0.87500000000000 9.012 > 1 18 Be 0.77777777777778 0.88888888888889 0.87500000000000 9.012 > 1 19 Be 0.22222222222222 0.11111111111111 0.12500000000000 9.012 > 2 20 Be 0.55555555555556 0.11111111111111 0.12500000000000 9.012 > 2 21 Be 0.88888888888889 0.11111111111111 0.12500000000000 9.012 > 2 22 Be 0.22222222222222 0.44444444444444 0.12500000000000 9.012 > 2 23 Be 0.55555555555556 0.44444444444444 0.12500000000000 9.012 > 2 24 Be 0.88888888888889 0.44444444444444 0.12500000000000 9.012 > 2 25 Be 0.22222222222222 0.77777777777778 0.12500000000000 9.012 > 2 26 Be 0.55555555555556 0.77777777777778 0.12500000000000 9.012 > 2 27 Be 0.88888888888889 0.77777777777778 0.12500000000000 9.012 > 2 28 Be 0.22222222222222 0.11111111111111 0.62500000000000 9.012 > 2 29 Be 0.55555555555556 0.11111111111111 0.62500000000000 9.012 > 2 30 Be 0.88888888888889 0.11111111111111 0.62500000000000 9.012 > 2 31 Be 0.22222222222222 0.44444444444444 0.62500000000000 9.012 > 2 32 Be 0.55555555555556 0.44444444444444 0.62500000000000 9.012 > 2 33 Be 0.88888888888889 0.44444444444444 0.62500000000000 9.012 > 2 34 Be 0.22222222222222 0.77777777777778 0.62500000000000 9.012 > 2 35 Be 0.55555555555556 0.77777777777778 0.62500000000000 9.012 > 2 36 Be 0.88888888888889 0.77777777777778 0.62500000000000 9.012 > 2 *37 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 3 38 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 3 39 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 3 40 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 3 41 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 3 42 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 3 43 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 3 44 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 3 45 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 3 46 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 3 47 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 3 48 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 3 49 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 3 50 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 3 51 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 3 52 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 3 53 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 3 54 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 3 55 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 4 56 Na 0.33333333333333 0.00000000000000 0.25000000000000 22.990 > 4 57 Na 0.66666666666667 0.00000000000000 0.25000000000000 22.990 > 4 58 Na 0.00000000000000 0.33333333333333 0.25000000000000 22.990 > 4 59 Na 0.33333333333333 0.33333333333333 0.25000000000000 22.990 > 4 60 Na 0.66666666666667 0.33333333333333 0.25000000000000 22.990 > 4 61 Na 0.00000000000000 0.66666666666667 0.25000000000000 22.990 > 4 62 Na 0.33333333333333 0.66666666666667 0.25000000000000 22.990 > 4 63 Na 0.66666666666667 0.66666666666667 0.25000000000000 22.990 > 4 64 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 4 65 Na 0.33333333333333 0.00000000000000 0.75000000000000 22.990 > 4 66 Na 0.66666666666667 0.00000000000000 0.75000000000000 22.990 > 4 67 Na 0.00000000000000 0.33333333333333 0.75000000000000 22.990 > 4 68 Na 0.33333333333333 0.33333333333333 0.75000000000000 22.990 > 4 69 Na 0.66666666666667 0.33333333333333 0.75000000000000 22.990 > 4 70 Na 0.00000000000000 0.66666666666667 0.75000000000000 22.990 > 4 71 Na 0.33333333333333 0.66666666666667 0.75000000000000 22.990 > 4 72 Na 0.66666666666667 0.66666666666667 0.75000000000000 22.990 > 4 *73 As 0.22222222222222 0.11111111111111 0.37500000000000 74.922 > 5 74 As 0.55555555555556 0.11111111111111 0.37500000000000 74.922 > 5 75 As 0.88888888888889 0.11111111111111 0.37500000000000 74.922 > 5 76 As 0.22222222222222 0.44444444444444 0.37500000000000 74.922 > 5 77 As 0.55555555555556 0.44444444444444 0.37500000000000 74.922 > 5 78 As 0.88888888888889 0.44444444444444 0.37500000000000 74.922 > 5 79 As 0.22222222222222 0.77777777777778 0.37500000000000 74.922 > 5 80 As 0.55555555555556 0.77777777777778 0.37500000000000 74.922 > 5 81 As 0.88888888888889 0.77777777777778 0.37500000000000 74.922 > 5 82 As 0.22222222222222 0.11111111111111 0.87500000000000 74.922 > 5 83 As 0.55555555555556 0.11111111111111 0.87500000000000 74.922 > 5 84 As 0.88888888888889 0.11111111111111 0.87500000000000 74.922 > 5 85 As 0.22222222222222 0.44444444444444 0.87500000000000 74.922 > 5 86 As 0.55555555555556 0.44444444444444 0.87500000000000 74.922 > 5 87 As 0.88888888888889 0.44444444444444 0.87500000000000 74.922 > 5 88 As 0.22222222222222 0.77777777777778 0.87500000000000 74.922 > 5 89 As 0.55555555555556 0.77777777777778 0.87500000000000 74.922 > 5 90 As 0.88888888888889 0.77777777777778 0.87500000000000 74.922 > 5 91 As 0.11111111111111 0.22222222222222 0.12500000000000 74.922 > 6 92 As 0.44444444444444 0.22222222222222 0.12500000000000 74.922 > 6 93 As 0.77777777777778 0.22222222222222 0.12500000000000 74.922 > 6 94 As 0.11111111111111 0.55555555555556 0.12500000000000 74.922 > 6 95 As 0.44444444444444 0.55555555555556 0.12500000000000 74.922 > 6 96 As 0.77777777777778 0.55555555555556 0.12500000000000 74.922 > 6 97 As 0.11111111111111 0.88888888888889 0.12500000000000 74.922 > 6 98 As 0.44444444444444 0.88888888888889 0.12500000000000 74.922 > 6 99 As 0.77777777777778 0.88888888888889 0.12500000000000 74.922 > 6 100 As 0.11111111111111 0.22222222222222 0.62500000000000 74.922 > 6 101 As 0.44444444444444 0.22222222222222 0.62500000000000 74.922 > 6 102 As 0.77777777777778 0.22222222222222 0.62500000000000 74.922 > 6 103 As 0.11111111111111 0.55555555555556 0.62500000000000 74.922 > 6 104 As 0.44444444444444 0.55555555555556 0.62500000000000 74.922 > 6 105 As 0.77777777777778 0.55555555555556 0.62500000000000 74.922 > 6 106 As 0.11111111111111 0.88888888888889 0.62500000000000 74.922 > 6 107 As 0.44444444444444 0.88888888888889 0.62500000000000 74.922 > 6 108 As 0.77777777777778 0.88888888888889 0.62500000000000 74.922 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.0330787 0.0000000 0.0000000 0.0000000 10.0330787 0.0000000 0.0000000 0.0000000 6.6182946 -------------------------- Born effective charges -------------------------- 1 Be 1.6903205 0.0000000 0.0000000 0.0000000 1.6903205 0.0000000 0.0000000 0.0000000 0.0819924 2 Be 1.6903205 0.0000000 0.0000000 0.0000000 1.6903205 0.0000000 0.0000000 0.0000000 0.0819924 3 Na 1.0900640 -0.0000000 0.0000000 -0.0000000 1.0900640 0.0000000 0.0000000 0.0000000 1.4382391 4 Na 1.0900640 -0.0000000 0.0000000 -0.0000000 1.0900640 0.0000000 0.0000000 0.0000000 1.4382391 5 As -2.7803844 -0.0000000 0.0000000 0.0000000 -2.7803844 0.0000000 0.0000000 0.0000000 -1.5202315 6 As -2.7803844 -0.0000000 0.0000000 0.0000000 -2.7803844 0.0000000 0.0000000 0.0000000 -1.5202315 ---------------------------------------------------------------------------- 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: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 175 Number of blocks in projector: 157 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 49 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 38 Use standard eigh solver. Tree of FC basis block matrices: - (175, 169), data: False |-- (38, 38), data: True |-- (49, 46), data: True |-- (88, 85), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.097 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.102 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 175 Number of blocks in projector: 157 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 49 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 38 Use standard eigh solver. Tree of FC basis block matrices: - (175, 169), data: False |-- (38, 38), data: True |-- (49, 46), data: True |-- (88, 85), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:23:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:23:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.801743429161108 0.000000000000000 0.000000000000000 b -1.900871714580554 3.292406388324085 0.000000000000000 c 0.000000000000000 0.000000000000000 8.821026610000001 Atomic positions (fractional): 1 Be 0.33333333333333 0.66666666666667 0.75000000000000 9.012 2 Be 0.66666666666667 0.33333333333333 0.25000000000000 9.012 3 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 4 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 5 As 0.66666666666667 0.33333333333333 0.75000000000000 74.922 6 As 0.33333333333333 0.66666666666667 0.25000000000000 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.405230287483324 0.000000000000000 0.000000000000000 b -5.702615143741662 9.877219164972255 0.000000000000000 c 0.000000000000000 0.000000000000000 17.642053220000001 Atomic positions (fractional): 1 Be 0.11111111111111 0.22222222222222 0.37500000000000 9.012 > 1 2 Be 0.44444444444444 0.22222222222222 0.37500000000000 9.012 > 1 3 Be 0.77777777777778 0.22222222222222 0.37500000000000 9.012 > 1 4 Be 0.11111111111111 0.55555555555556 0.37500000000000 9.012 > 1 5 Be 0.44444444444444 0.55555555555556 0.37500000000000 9.012 > 1 6 Be 0.77777777777778 0.55555555555556 0.37500000000000 9.012 > 1 7 Be 0.11111111111111 0.88888888888889 0.37500000000000 9.012 > 1 8 Be 0.44444444444444 0.88888888888889 0.37500000000000 9.012 > 1 9 Be 0.77777777777778 0.88888888888889 0.37500000000000 9.012 > 1 10 Be 0.11111111111111 0.22222222222222 0.87500000000000 9.012 > 1 11 Be 0.44444444444444 0.22222222222222 0.87500000000000 9.012 > 1 12 Be 0.77777777777778 0.22222222222222 0.87500000000000 9.012 > 1 13 Be 0.11111111111111 0.55555555555556 0.87500000000000 9.012 > 1 14 Be 0.44444444444444 0.55555555555556 0.87500000000000 9.012 > 1 15 Be 0.77777777777778 0.55555555555556 0.87500000000000 9.012 > 1 16 Be 0.11111111111111 0.88888888888889 0.87500000000000 9.012 > 1 17 Be 0.44444444444444 0.88888888888889 0.87500000000000 9.012 > 1 18 Be 0.77777777777778 0.88888888888889 0.87500000000000 9.012 > 1 19 Be 0.22222222222222 0.11111111111111 0.12500000000000 9.012 > 19 20 Be 0.55555555555556 0.11111111111111 0.12500000000000 9.012 > 19 21 Be 0.88888888888889 0.11111111111111 0.12500000000000 9.012 > 19 22 Be 0.22222222222222 0.44444444444444 0.12500000000000 9.012 > 19 23 Be 0.55555555555556 0.44444444444444 0.12500000000000 9.012 > 19 24 Be 0.88888888888889 0.44444444444444 0.12500000000000 9.012 > 19 25 Be 0.22222222222222 0.77777777777778 0.12500000000000 9.012 > 19 26 Be 0.55555555555556 0.77777777777778 0.12500000000000 9.012 > 19 27 Be 0.88888888888889 0.77777777777778 0.12500000000000 9.012 > 19 28 Be 0.22222222222222 0.11111111111111 0.62500000000000 9.012 > 19 29 Be 0.55555555555556 0.11111111111111 0.62500000000000 9.012 > 19 30 Be 0.88888888888889 0.11111111111111 0.62500000000000 9.012 > 19 31 Be 0.22222222222222 0.44444444444444 0.62500000000000 9.012 > 19 32 Be 0.55555555555556 0.44444444444444 0.62500000000000 9.012 > 19 33 Be 0.88888888888889 0.44444444444444 0.62500000000000 9.012 > 19 34 Be 0.22222222222222 0.77777777777778 0.62500000000000 9.012 > 19 35 Be 0.55555555555556 0.77777777777778 0.62500000000000 9.012 > 19 36 Be 0.88888888888889 0.77777777777778 0.62500000000000 9.012 > 19 37 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 37 38 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 37 39 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 37 40 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 37 41 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 37 42 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 37 43 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 37 44 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 37 45 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 37 46 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 37 47 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 37 48 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 37 49 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 37 50 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 37 51 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 37 52 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 37 53 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 37 54 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 37 55 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 55 56 Na 0.33333333333333 0.00000000000000 0.25000000000000 22.990 > 55 57 Na 0.66666666666667 0.00000000000000 0.25000000000000 22.990 > 55 58 Na 0.00000000000000 0.33333333333333 0.25000000000000 22.990 > 55 59 Na 0.33333333333333 0.33333333333333 0.25000000000000 22.990 > 55 60 Na 0.66666666666667 0.33333333333333 0.25000000000000 22.990 > 55 61 Na 0.00000000000000 0.66666666666667 0.25000000000000 22.990 > 55 62 Na 0.33333333333333 0.66666666666667 0.25000000000000 22.990 > 55 63 Na 0.66666666666667 0.66666666666667 0.25000000000000 22.990 > 55 64 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 55 65 Na 0.33333333333333 0.00000000000000 0.75000000000000 22.990 > 55 66 Na 0.66666666666667 0.00000000000000 0.75000000000000 22.990 > 55 67 Na 0.00000000000000 0.33333333333333 0.75000000000000 22.990 > 55 68 Na 0.33333333333333 0.33333333333333 0.75000000000000 22.990 > 55 69 Na 0.66666666666667 0.33333333333333 0.75000000000000 22.990 > 55 70 Na 0.00000000000000 0.66666666666667 0.75000000000000 22.990 > 55 71 Na 0.33333333333333 0.66666666666667 0.75000000000000 22.990 > 55 72 Na 0.66666666666667 0.66666666666667 0.75000000000000 22.990 > 55 73 As 0.22222222222222 0.11111111111111 0.37500000000000 74.922 > 73 74 As 0.55555555555556 0.11111111111111 0.37500000000000 74.922 > 73 75 As 0.88888888888889 0.11111111111111 0.37500000000000 74.922 > 73 76 As 0.22222222222222 0.44444444444444 0.37500000000000 74.922 > 73 77 As 0.55555555555556 0.44444444444444 0.37500000000000 74.922 > 73 78 As 0.88888888888889 0.44444444444444 0.37500000000000 74.922 > 73 79 As 0.22222222222222 0.77777777777778 0.37500000000000 74.922 > 73 80 As 0.55555555555556 0.77777777777778 0.37500000000000 74.922 > 73 81 As 0.88888888888889 0.77777777777778 0.37500000000000 74.922 > 73 82 As 0.22222222222222 0.11111111111111 0.87500000000000 74.922 > 73 83 As 0.55555555555556 0.11111111111111 0.87500000000000 74.922 > 73 84 As 0.88888888888889 0.11111111111111 0.87500000000000 74.922 > 73 85 As 0.22222222222222 0.44444444444444 0.87500000000000 74.922 > 73 86 As 0.55555555555556 0.44444444444444 0.87500000000000 74.922 > 73 87 As 0.88888888888889 0.44444444444444 0.87500000000000 74.922 > 73 88 As 0.22222222222222 0.77777777777778 0.87500000000000 74.922 > 73 89 As 0.55555555555556 0.77777777777778 0.87500000000000 74.922 > 73 90 As 0.88888888888889 0.77777777777778 0.87500000000000 74.922 > 73 91 As 0.11111111111111 0.22222222222222 0.12500000000000 74.922 > 91 92 As 0.44444444444444 0.22222222222222 0.12500000000000 74.922 > 91 93 As 0.77777777777778 0.22222222222222 0.12500000000000 74.922 > 91 94 As 0.11111111111111 0.55555555555556 0.12500000000000 74.922 > 91 95 As 0.44444444444444 0.55555555555556 0.12500000000000 74.922 > 91 96 As 0.77777777777778 0.55555555555556 0.12500000000000 74.922 > 91 97 As 0.11111111111111 0.88888888888889 0.12500000000000 74.922 > 91 98 As 0.44444444444444 0.88888888888889 0.12500000000000 74.922 > 91 99 As 0.77777777777778 0.88888888888889 0.12500000000000 74.922 > 91 100 As 0.11111111111111 0.22222222222222 0.62500000000000 74.922 > 91 101 As 0.44444444444444 0.22222222222222 0.62500000000000 74.922 > 91 102 As 0.77777777777778 0.22222222222222 0.62500000000000 74.922 > 91 103 As 0.11111111111111 0.55555555555556 0.62500000000000 74.922 > 91 104 As 0.44444444444444 0.55555555555556 0.62500000000000 74.922 > 91 105 As 0.77777777777778 0.55555555555556 0.62500000000000 74.922 > 91 106 As 0.11111111111111 0.88888888888889 0.62500000000000 74.922 > 91 107 As 0.44444444444444 0.88888888888889 0.62500000000000 74.922 > 91 108 As 0.77777777777778 0.88888888888889 0.62500000000000 74.922 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.0330787 0.0000000 0.0000000 0.0000000 10.0330787 0.0000000 0.0000000 0.0000000 6.6182946 -------------------------- Born effective charges -------------------------- 1 Be 1.6903205 0.0000000 0.0000000 0.0000000 1.6903205 0.0000000 0.0000000 0.0000000 0.0819924 2 Be 1.6903205 0.0000000 0.0000000 0.0000000 1.6903205 0.0000000 0.0000000 0.0000000 0.0819924 3 Na 1.0900640 -0.0000000 0.0000000 -0.0000000 1.0900640 0.0000000 0.0000000 0.0000000 1.4382391 4 Na 1.0900640 -0.0000000 0.0000000 -0.0000000 1.0900640 0.0000000 0.0000000 0.0000000 1.4382391 5 As -2.7803844 -0.0000000 0.0000000 0.0000000 -2.7803844 0.0000000 0.0000000 0.0000000 -1.5202315 6 As -2.7803844 -0.0000000 0.0000000 0.0000000 -2.7803844 0.0000000 0.0000000 0.0000000 -1.5202315 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yzz) -0.00000000 (yzz) -0.00000000 (yzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:23:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:23:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.801743429161108 0.000000000000000 0.000000000000000 b -1.900871714580554 3.292406388324085 0.000000000000000 c 0.000000000000000 0.000000000000000 8.821026610000001 Atomic positions (fractional): 1 Be 0.33333333333333 0.66666666666667 0.75000000000000 9.012 2 Be 0.66666666666667 0.33333333333333 0.25000000000000 9.012 3 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 4 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 5 As 0.66666666666667 0.33333333333333 0.75000000000000 74.922 6 As 0.33333333333333 0.66666666666667 0.25000000000000 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.405230287483324 0.000000000000000 0.000000000000000 b -5.702615143741662 9.877219164972255 0.000000000000000 c 0.000000000000000 0.000000000000000 17.642053220000001 Atomic positions (fractional): 1 Be 0.11111111111111 0.22222222222222 0.37500000000000 9.012 > 1 2 Be 0.44444444444444 0.22222222222222 0.37500000000000 9.012 > 1 3 Be 0.77777777777778 0.22222222222222 0.37500000000000 9.012 > 1 4 Be 0.11111111111111 0.55555555555556 0.37500000000000 9.012 > 1 5 Be 0.44444444444444 0.55555555555556 0.37500000000000 9.012 > 1 6 Be 0.77777777777778 0.55555555555556 0.37500000000000 9.012 > 1 7 Be 0.11111111111111 0.88888888888889 0.37500000000000 9.012 > 1 8 Be 0.44444444444444 0.88888888888889 0.37500000000000 9.012 > 1 9 Be 0.77777777777778 0.88888888888889 0.37500000000000 9.012 > 1 10 Be 0.11111111111111 0.22222222222222 0.87500000000000 9.012 > 1 11 Be 0.44444444444444 0.22222222222222 0.87500000000000 9.012 > 1 12 Be 0.77777777777778 0.22222222222222 0.87500000000000 9.012 > 1 13 Be 0.11111111111111 0.55555555555556 0.87500000000000 9.012 > 1 14 Be 0.44444444444444 0.55555555555556 0.87500000000000 9.012 > 1 15 Be 0.77777777777778 0.55555555555556 0.87500000000000 9.012 > 1 16 Be 0.11111111111111 0.88888888888889 0.87500000000000 9.012 > 1 17 Be 0.44444444444444 0.88888888888889 0.87500000000000 9.012 > 1 18 Be 0.77777777777778 0.88888888888889 0.87500000000000 9.012 > 1 19 Be 0.22222222222222 0.11111111111111 0.12500000000000 9.012 > 19 20 Be 0.55555555555556 0.11111111111111 0.12500000000000 9.012 > 19 21 Be 0.88888888888889 0.11111111111111 0.12500000000000 9.012 > 19 22 Be 0.22222222222222 0.44444444444444 0.12500000000000 9.012 > 19 23 Be 0.55555555555556 0.44444444444444 0.12500000000000 9.012 > 19 24 Be 0.88888888888889 0.44444444444444 0.12500000000000 9.012 > 19 25 Be 0.22222222222222 0.77777777777778 0.12500000000000 9.012 > 19 26 Be 0.55555555555556 0.77777777777778 0.12500000000000 9.012 > 19 27 Be 0.88888888888889 0.77777777777778 0.12500000000000 9.012 > 19 28 Be 0.22222222222222 0.11111111111111 0.62500000000000 9.012 > 19 29 Be 0.55555555555556 0.11111111111111 0.62500000000000 9.012 > 19 30 Be 0.88888888888889 0.11111111111111 0.62500000000000 9.012 > 19 31 Be 0.22222222222222 0.44444444444444 0.62500000000000 9.012 > 19 32 Be 0.55555555555556 0.44444444444444 0.62500000000000 9.012 > 19 33 Be 0.88888888888889 0.44444444444444 0.62500000000000 9.012 > 19 34 Be 0.22222222222222 0.77777777777778 0.62500000000000 9.012 > 19 35 Be 0.55555555555556 0.77777777777778 0.62500000000000 9.012 > 19 36 Be 0.88888888888889 0.77777777777778 0.62500000000000 9.012 > 19 37 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 37 38 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 37 39 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 37 40 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 37 41 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 37 42 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 37 43 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 37 44 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 37 45 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 37 46 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 37 47 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 37 48 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 37 49 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 37 50 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 37 51 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 37 52 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 37 53 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 37 54 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 37 55 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 55 56 Na 0.33333333333333 0.00000000000000 0.25000000000000 22.990 > 55 57 Na 0.66666666666667 0.00000000000000 0.25000000000000 22.990 > 55 58 Na 0.00000000000000 0.33333333333333 0.25000000000000 22.990 > 55 59 Na 0.33333333333333 0.33333333333333 0.25000000000000 22.990 > 55 60 Na 0.66666666666667 0.33333333333333 0.25000000000000 22.990 > 55 61 Na 0.00000000000000 0.66666666666667 0.25000000000000 22.990 > 55 62 Na 0.33333333333333 0.66666666666667 0.25000000000000 22.990 > 55 63 Na 0.66666666666667 0.66666666666667 0.25000000000000 22.990 > 55 64 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 55 65 Na 0.33333333333333 0.00000000000000 0.75000000000000 22.990 > 55 66 Na 0.66666666666667 0.00000000000000 0.75000000000000 22.990 > 55 67 Na 0.00000000000000 0.33333333333333 0.75000000000000 22.990 > 55 68 Na 0.33333333333333 0.33333333333333 0.75000000000000 22.990 > 55 69 Na 0.66666666666667 0.33333333333333 0.75000000000000 22.990 > 55 70 Na 0.00000000000000 0.66666666666667 0.75000000000000 22.990 > 55 71 Na 0.33333333333333 0.66666666666667 0.75000000000000 22.990 > 55 72 Na 0.66666666666667 0.66666666666667 0.75000000000000 22.990 > 55 73 As 0.22222222222222 0.11111111111111 0.37500000000000 74.922 > 73 74 As 0.55555555555556 0.11111111111111 0.37500000000000 74.922 > 73 75 As 0.88888888888889 0.11111111111111 0.37500000000000 74.922 > 73 76 As 0.22222222222222 0.44444444444444 0.37500000000000 74.922 > 73 77 As 0.55555555555556 0.44444444444444 0.37500000000000 74.922 > 73 78 As 0.88888888888889 0.44444444444444 0.37500000000000 74.922 > 73 79 As 0.22222222222222 0.77777777777778 0.37500000000000 74.922 > 73 80 As 0.55555555555556 0.77777777777778 0.37500000000000 74.922 > 73 81 As 0.88888888888889 0.77777777777778 0.37500000000000 74.922 > 73 82 As 0.22222222222222 0.11111111111111 0.87500000000000 74.922 > 73 83 As 0.55555555555556 0.11111111111111 0.87500000000000 74.922 > 73 84 As 0.88888888888889 0.11111111111111 0.87500000000000 74.922 > 73 85 As 0.22222222222222 0.44444444444444 0.87500000000000 74.922 > 73 86 As 0.55555555555556 0.44444444444444 0.87500000000000 74.922 > 73 87 As 0.88888888888889 0.44444444444444 0.87500000000000 74.922 > 73 88 As 0.22222222222222 0.77777777777778 0.87500000000000 74.922 > 73 89 As 0.55555555555556 0.77777777777778 0.87500000000000 74.922 > 73 90 As 0.88888888888889 0.77777777777778 0.87500000000000 74.922 > 73 91 As 0.11111111111111 0.22222222222222 0.12500000000000 74.922 > 91 92 As 0.44444444444444 0.22222222222222 0.12500000000000 74.922 > 91 93 As 0.77777777777778 0.22222222222222 0.12500000000000 74.922 > 91 94 As 0.11111111111111 0.55555555555556 0.12500000000000 74.922 > 91 95 As 0.44444444444444 0.55555555555556 0.12500000000000 74.922 > 91 96 As 0.77777777777778 0.55555555555556 0.12500000000000 74.922 > 91 97 As 0.11111111111111 0.88888888888889 0.12500000000000 74.922 > 91 98 As 0.44444444444444 0.88888888888889 0.12500000000000 74.922 > 91 99 As 0.77777777777778 0.88888888888889 0.12500000000000 74.922 > 91 100 As 0.11111111111111 0.22222222222222 0.62500000000000 74.922 > 91 101 As 0.44444444444444 0.22222222222222 0.62500000000000 74.922 > 91 102 As 0.77777777777778 0.22222222222222 0.62500000000000 74.922 > 91 103 As 0.11111111111111 0.55555555555556 0.62500000000000 74.922 > 91 104 As 0.44444444444444 0.55555555555556 0.62500000000000 74.922 > 91 105 As 0.77777777777778 0.55555555555556 0.62500000000000 74.922 > 91 106 As 0.11111111111111 0.88888888888889 0.62500000000000 74.922 > 91 107 As 0.44444444444444 0.88888888888889 0.62500000000000 74.922 > 91 108 As 0.77777777777778 0.88888888888889 0.62500000000000 74.922 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.0330787 0.0000000 0.0000000 0.0000000 10.0330787 0.0000000 0.0000000 0.0000000 6.6182946 -------------------------- Born effective charges -------------------------- 1 Be 1.6903205 0.0000000 0.0000000 0.0000000 1.6903205 0.0000000 0.0000000 0.0000000 0.0819924 2 Be 1.6903205 0.0000000 0.0000000 0.0000000 1.6903205 0.0000000 0.0000000 0.0000000 0.0819924 3 Na 1.0900640 -0.0000000 0.0000000 -0.0000000 1.0900640 0.0000000 0.0000000 0.0000000 1.4382391 4 Na 1.0900640 -0.0000000 0.0000000 -0.0000000 1.0900640 0.0000000 0.0000000 0.0000000 1.4382391 5 As -2.7803844 -0.0000000 0.0000000 0.0000000 -2.7803844 0.0000000 0.0000000 0.0000000 -1.5202315 6 As -2.7803844 -0.0000000 0.0000000 0.0000000 -2.7803844 0.0000000 0.0000000 0.0000000 -1.5202315 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzz) -0.00000000 (yzz) -0.00000000 (yzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 6 ] 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: 0.87, Number of G-points: 309, Lambda: 0.27 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/108) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 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 2.033 ( 0.000 0.000 0.000) 0.000 2.033 ( 0.000 0.000 0.000) 0.000 3.070 ( 0.000 0.000 0.000) 0.000 3.665 ( 0.000 0.000 0.000) 0.000 3.665 ( 0.000 0.000 0.000) 0.000 4.141 ( 0.000 0.000 0.000) 0.000 4.141 ( 0.000 0.000 0.000) 0.000 5.111 ( 0.000 0.000 0.000) 0.000 6.323 ( 0.000 0.000 0.000) 0.000 8.964 ( 0.000 0.000 0.000) 0.000 9.008 ( 0.000 0.000 0.000) 0.000 17.535 ( 0.000 0.000 0.000) 0.000 17.535 ( 0.000 0.000 0.000) 0.000 17.552 ( 0.000 0.000 0.000) 0.000 17.552 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/108) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 19.167 11.066 0.000) 22.133 0.759 ( 31.876 18.404 0.000) 36.807 1.368 ( 57.447 33.167 0.000) 66.334 2.150 ( 9.562 5.521 0.000) 11.041 2.432 ( 30.625 17.681 0.000) 35.363 3.002 ( -5.415 -3.127 0.000) 6.253 3.677 ( 1.069 0.617 0.000) 1.234 3.743 ( 6.208 3.584 0.000) 7.168 4.148 ( 0.575 0.332 0.000) 0.664 4.781 ( 2.897 1.673 0.000) 3.346 5.098 ( -1.095 -0.632 0.000) 1.264 6.217 ( -8.500 -4.908 0.000) 9.815 9.031 ( 5.594 3.230 0.000) 6.459 9.077 ( 5.793 3.345 0.000) 6.689 17.464 ( -4.909 -2.834 0.000) 5.668 17.539 ( -2.277 -1.315 0.000) 2.629 17.630 ( 6.190 3.574 0.000) 7.148 18.447 ( 1.171 0.676 0.000) 1.352 ======================= Grid point 2 (3/108) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 19.566 11.296 0.000) 22.592 1.478 ( 29.422 16.987 0.000) 33.973 2.448 ( 15.173 8.760 0.000) 17.520 2.659 ( 52.260 30.172 0.000) 60.344 2.841 ( -7.817 -4.513 0.000) 9.026 3.283 ( 39.063 22.553 0.000) 45.106 3.714 ( 2.089 1.206 0.000) 2.412 3.927 ( 8.934 5.158 0.000) 10.316 4.165 ( 0.786 0.454 0.000) 0.908 4.882 ( 5.811 3.355 0.000) 6.710 5.060 ( -2.066 -1.193 0.000) 2.386 5.969 ( -11.511 -6.646 0.000) 13.291 9.214 ( 9.701 5.601 0.000) 11.202 9.269 ( 10.296 5.944 0.000) 11.889 17.316 ( -7.614 -4.396 0.000) 8.792 17.435 ( -6.681 -3.857 0.000) 7.715 17.807 ( 8.107 4.681 0.000) 9.362 18.482 ( 1.677 0.968 0.000) 1.936 ======================= Grid point 3 (4/108) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 19.468 11.240 0.000) 22.479 2.125 ( 25.760 14.873 0.000) 29.745 2.661 ( -7.093 -4.095 0.000) 8.190 2.826 ( 16.554 9.558 0.000) 19.115 3.769 ( 41.271 23.828 0.000) 47.655 3.774 ( 2.920 1.686 0.000) 3.372 4.136 ( 8.529 4.924 0.000) 9.848 4.145 ( 32.319 18.659 0.000) 37.318 4.180 ( 0.444 0.256 0.000) 0.513 5.005 ( -2.571 -1.485 0.000) 2.969 5.068 ( 10.990 6.345 0.000) 12.690 5.748 ( -5.460 -3.152 0.000) 6.305 9.465 ( 11.355 6.556 0.000) 13.111 9.543 ( 12.746 7.359 0.000) 14.717 17.113 ( -9.664 -5.580 0.000) 11.159 17.228 ( -10.907 -6.297 0.000) 12.594 17.975 ( 5.807 3.352 0.000) 6.705 18.519 ( 1.330 0.768 0.000) 1.535 ======================= Grid point 4 (5/108) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 18.220 10.519 0.000) 21.039 2.529 ( -3.885 -2.243 0.000) 4.486 2.677 ( 21.309 12.303 0.000) 24.606 3.200 ( 15.036 8.681 0.000) 17.362 3.848 ( 3.335 1.925 0.000) 3.851 4.181 ( -0.403 -0.233 0.000) 0.466 4.308 ( 5.892 3.402 0.000) 6.804 4.499 ( 20.030 11.565 0.000) 23.129 4.668 ( 10.895 6.290 0.000) 12.581 4.947 ( -2.182 -1.260 0.000) 2.519 5.461 ( 23.323 13.466 0.000) 26.931 5.828 ( 13.698 7.908 0.000) 15.817 9.727 ( 10.767 6.216 0.000) 12.433 9.845 ( 12.700 7.332 0.000) 14.664 16.872 ( -10.695 -6.174 0.000) 12.349 16.936 ( -13.684 -7.900 0.000) 15.801 18.066 ( 1.922 1.110 0.000) 2.220 18.540 ( 0.358 0.207 0.000) 0.414 ======================= Grid point 5 (6/108) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( 15.205 8.779 0.000) 17.558 2.484 ( -0.031 -0.018 0.000) 0.036 3.119 ( 16.520 9.538 0.000) 19.075 3.515 ( 11.618 6.708 0.000) 13.415 3.925 ( 3.125 1.804 0.000) 3.608 4.159 ( -1.465 -0.846 0.000) 1.691 4.403 ( 2.170 1.253 0.000) 2.506 4.725 ( 0.142 0.082 0.000) 0.164 4.808 ( 6.075 3.508 0.000) 7.015 4.910 ( -0.858 -0.495 0.000) 0.991 6.068 ( 25.754 14.869 0.000) 29.738 6.276 ( 20.897 12.065 0.000) 24.130 9.956 ( 8.560 4.942 0.000) 9.885 10.119 ( 10.475 6.048 0.000) 12.096 16.605 ( -13.424 -7.750 0.000) 15.500 16.631 ( -10.323 -5.960 0.000) 11.920 18.073 ( -1.014 -0.586 0.000) 1.171 18.535 ( -0.751 -0.433 0.000) 0.867 ======================= Grid point 6 (7/108) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( 5.383 3.108 0.000) 6.216 2.543 ( 6.880 3.972 0.000) 7.945 3.450 ( 11.868 6.852 0.000) 13.704 3.729 ( 6.316 3.646 0.000) 7.293 3.988 ( 2.232 1.289 0.000) 2.577 4.117 ( -1.945 -1.123 0.000) 2.246 4.418 ( -0.494 -0.285 0.000) 0.570 4.696 ( -1.475 -0.852 0.000) 1.703 4.905 ( 0.221 0.128 0.000) 0.255 4.912 ( 2.952 1.704 0.000) 3.408 6.586 ( 17.730 10.236 0.000) 20.473 6.704 ( 14.682 8.477 0.000) 16.953 10.120 ( 5.402 3.119 0.000) 6.238 10.323 ( 6.794 3.922 0.000) 7.845 16.318 ( -10.318 -5.957 0.000) 11.914 16.425 ( -7.203 -4.159 0.000) 8.318 18.035 ( -1.873 -1.082 0.000) 2.163 18.510 ( -1.193 -0.689 0.000) 1.378 ======================= Grid point 7 (8/108) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.520 ( 1.018 0.588 0.000) 1.176 2.695 ( 3.790 2.188 0.000) 4.376 3.674 ( 7.125 4.114 0.000) 8.227 3.791 ( -1.068 -0.617 0.000) 1.233 4.025 ( 0.810 0.468 0.000) 0.936 4.084 ( -0.626 -0.362 0.000) 0.723 4.401 ( -0.606 -0.350 0.000) 0.699 4.672 ( -0.518 -0.299 0.000) 0.599 4.912 ( 0.221 0.128 0.000) 0.256 4.956 ( 0.873 0.504 0.000) 1.008 6.872 ( 6.395 3.692 0.000) 7.384 6.936 ( 4.968 2.868 0.000) 5.737 10.205 ( 1.834 1.059 0.000) 2.117 10.431 ( 2.342 1.352 0.000) 2.705 16.148 ( -3.845 -2.220 0.000) 4.439 16.307 ( -2.635 -1.521 0.000) 3.042 18.000 ( -0.872 -0.503 0.000) 1.006 18.487 ( -0.569 -0.329 0.000) 0.657 ======================= Grid point 16 (9/108) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 11.232 19.454 0.000) 22.463 1.321 ( 18.570 32.165 0.000) 37.141 2.279 ( 25.287 43.798 0.000) 50.573 2.424 ( 14.674 25.416 0.000) 29.348 2.889 ( -4.329 -7.497 0.000) 8.657 3.007 ( 21.334 36.952 0.000) 42.668 3.701 ( 1.000 1.733 0.000) 2.001 3.873 ( 4.991 8.645 0.000) 9.982 4.164 ( 0.709 1.228 0.000) 1.418 4.845 ( 2.728 4.725 0.000) 5.456 5.072 ( -1.063 -1.841 0.000) 2.125 6.041 ( -6.624 -11.474 0.000) 13.249 9.156 ( 5.160 8.937 0.000) 10.320 9.206 ( 5.290 9.163 0.000) 10.581 17.408 ( -3.266 -5.657 0.000) 6.532 17.417 ( -3.640 -6.305 0.000) 7.281 17.772 ( 4.747 8.222 0.000) 9.494 18.465 ( 0.566 0.980 0.000) 1.132 ======================= Grid point 17 (10/108) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 14.800 16.944 0.000) 22.498 1.969 ( 19.010 28.959 0.000) 34.641 2.722 ( -5.829 -6.819 0.000) 8.971 2.750 ( 11.270 19.871 0.000) 22.845 3.383 ( 35.168 38.183 0.000) 51.911 3.747 ( 2.066 2.058 0.000) 2.916 3.806 ( 28.953 27.336 0.000) 39.819 4.067 ( 6.740 8.158 0.000) 10.582 4.195 ( 0.646 2.739 0.000) 2.814 4.977 ( 6.431 6.208 0.000) 8.939 5.025 ( -1.875 -2.208 0.000) 2.897 5.806 ( -6.849 -8.165 0.000) 10.657 9.376 ( 8.331 10.180 0.000) 13.155 9.435 ( 9.226 10.183 0.000) 13.741 17.223 ( -8.906 -5.301 0.000) 10.364 17.290 ( -4.600 -9.173 0.000) 10.262 17.933 ( 4.447 6.404 0.000) 7.797 18.483 ( 1.416 -1.085 0.000) 1.784 ======================= Grid point 18 (11/108) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 15.767 14.595 0.000) 21.486 2.556 ( 15.836 26.098 0.000) 30.527 2.569 ( -4.417 -4.617 0.000) 6.390 3.146 ( 9.743 21.063 0.000) 23.207 3.813 ( 2.876 2.259 0.000) 3.657 4.198 ( 2.136 3.805 0.000) 4.363 4.253 ( 23.905 20.375 0.000) 31.410 4.254 ( 5.750 6.280 0.000) 8.514 4.492 ( 18.803 13.607 0.000) 23.210 4.967 ( -2.038 -2.133 0.000) 2.950 5.239 ( 15.555 10.952 0.000) 19.024 5.725 ( 4.247 2.237 0.000) 4.800 9.635 ( 9.009 9.963 0.000) 13.432 9.720 ( 11.136 9.814 0.000) 14.843 16.997 ( -10.199 -5.983 0.000) 11.825 17.069 ( -10.039 -8.759 0.000) 13.323 18.038 ( 2.343 2.055 0.000) 3.116 18.489 ( 2.132 -3.973 0.000) 4.509 ======================= Grid point 19 (12/108) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( 14.887 11.567 0.000) 18.852 2.486 ( -1.207 -1.865 0.000) 2.221 3.046 ( 11.567 22.974 0.000) 25.721 3.503 ( 6.528 20.525 0.000) 21.538 3.890 ( 3.114 2.287 0.000) 3.864 4.209 ( -2.286 3.325 0.000) 4.035 4.382 ( 2.932 3.638 0.000) 4.672 4.680 ( 8.337 5.621 0.000) 10.055 4.741 ( 4.763 2.084 0.000) 5.199 4.919 ( -1.212 -1.488 0.000) 1.919 5.759 ( 25.707 15.222 0.000) 29.875 6.032 ( 19.334 11.335 0.000) 22.412 9.880 ( 7.840 8.599 0.000) 11.636 10.006 ( 10.546 8.338 0.000) 13.443 16.750 ( -11.056 -6.134 0.000) 12.644 16.780 ( -12.882 -6.725 0.000) 14.531 18.056 ( 0.289 -2.547 0.000) 2.564 18.476 ( 2.492 -6.778 0.000) 7.222 ======================= Grid point 20 (13/108) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.361 ( 11.324 7.154 0.000) 13.394 2.488 ( 2.379 0.489 0.000) 2.429 3.425 ( 7.139 19.557 0.000) 20.819 3.777 ( 1.783 18.630 0.000) 18.715 3.964 ( 2.595 2.146 0.000) 3.367 4.191 ( -4.148 4.532 0.000) 6.144 4.429 ( -0.176 1.174 0.000) 1.187 4.715 ( -1.258 -0.513 0.000) 1.359 4.861 ( 4.523 1.535 0.000) 4.777 4.899 ( 0.121 -0.657 0.000) 0.668 6.333 ( 22.653 10.929 0.000) 25.151 6.490 ( 18.871 8.586 0.000) 20.732 10.074 ( 5.393 6.622 0.000) 8.540 10.244 ( 7.937 6.108 0.000) 10.015 16.470 ( -12.724 -5.154 0.000) 13.728 16.536 ( -9.626 -3.384 0.000) 10.204 18.011 ( -0.069 -5.783 0.000) 5.783 18.442 ( 2.845 -8.871 0.000) 9.316 ======================= Grid point 21 (14/108) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.497 ( 2.261 0.620 0.000) 2.345 2.619 ( 7.221 2.608 0.000) 7.677 3.693 ( 3.066 15.702 0.000) 15.998 3.923 ( -5.082 14.862 0.000) 15.707 4.019 ( 1.270 1.863 0.000) 2.254 4.167 ( -4.809 7.145 0.000) 8.613 4.417 ( -1.336 0.046 0.000) 1.337 4.689 ( -1.309 0.261 0.000) 1.334 4.902 ( 0.644 -0.388 0.000) 0.752 4.926 ( 2.461 -0.427 0.000) 2.498 6.734 ( 13.639 4.179 0.000) 14.265 6.818 ( 11.369 2.575 0.000) 11.656 10.198 ( 2.199 4.447 0.000) 4.961 10.399 ( 4.055 3.489 0.000) 5.349 16.243 ( -8.715 -1.226 0.000) 8.801 16.373 ( -6.141 -0.774 0.000) 6.189 17.954 ( 1.368 -6.984 0.000) 7.117 18.404 ( 3.865 -9.759 0.000) 10.497 ======================= Grid point 22 (15/108) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.520 ( 0.347 -0.601 0.000) 0.694 2.700 ( 0.996 -1.724 0.000) 1.991 3.825 ( -4.746 8.220 0.000) 9.492 3.924 ( -8.316 14.403 0.000) 16.631 4.041 ( -0.642 1.112 0.000) 1.284 4.167 ( -5.261 9.112 0.000) 10.522 4.402 ( -0.251 0.434 0.000) 0.501 4.678 ( -0.537 0.930 0.000) 1.074 4.907 ( 0.339 -0.587 0.000) 0.678 4.944 ( 0.901 -1.561 0.000) 1.803 6.878 ( 1.792 -3.105 0.000) 3.585 6.930 ( 1.977 -3.424 0.000) 3.954 10.240 ( -1.331 2.305 0.000) 2.662 10.453 ( -0.448 0.776 0.000) 0.896 16.158 ( -1.872 3.243 0.000) 3.744 16.314 ( -1.304 2.258 0.000) 2.607 17.929 ( 3.673 -6.361 0.000) 7.345 18.387 ( 5.417 -9.382 0.000) 10.833 ======================= Grid point 33 (16/108) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 10.693 18.522 0.000) 21.387 2.569 ( 16.739 28.993 0.000) 33.478 2.585 ( -3.563 -6.172 0.000) 7.126 3.191 ( 12.971 22.466 0.000) 25.941 3.798 ( 1.718 2.976 0.000) 3.437 4.114 ( 18.408 31.884 0.000) 36.817 4.206 ( 3.500 6.062 0.000) 7.000 4.235 ( 4.607 7.980 0.000) 9.214 4.382 ( 11.237 19.463 0.000) 22.474 4.974 ( -1.554 -2.691 0.000) 3.107 5.155 ( 7.175 12.428 0.000) 14.351 5.703 ( -0.011 -0.019 0.000) 0.022 9.609 ( 7.085 12.271 0.000) 14.169 9.668 ( 7.203 12.477 0.000) 14.407 17.085 ( -5.661 -9.805 0.000) 11.322 17.090 ( -5.230 -9.058 0.000) 10.460 18.032 ( 1.659 2.873 0.000) 3.317 18.438 ( -1.912 -3.311 0.000) 3.823 ======================= Grid point 34 (17/108) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 11.649 14.707 0.000) 18.762 2.488 ( -1.877 -3.142 0.000) 3.660 3.112 ( 12.243 27.264 0.000) 29.887 3.627 ( 8.646 25.215 0.000) 26.656 3.866 ( 2.492 2.981 0.000) 3.885 4.281 ( 0.182 5.383 0.000) 5.386 4.374 ( 3.205 5.184 0.000) 6.095 4.594 ( 10.270 11.846 0.000) 15.678 4.671 ( 6.057 4.617 0.000) 7.615 4.923 ( -1.355 -2.146 0.000) 2.538 5.527 ( 17.837 17.369 0.000) 24.897 5.867 ( 11.677 11.379 0.000) 16.304 9.854 ( 6.805 11.221 0.000) 13.123 9.928 ( 8.803 10.529 0.000) 13.724 16.861 ( -8.775 -7.883 0.000) 11.796 16.896 ( -7.760 -7.629 0.000) 10.882 18.038 ( -1.262 -2.244 0.000) 2.575 18.357 ( 0.032 -8.934 0.000) 8.934 ======================= Grid point 35 (18/108) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( 10.655 9.801 0.000) 14.477 2.459 ( 0.765 -0.678 0.000) 1.022 3.539 ( 6.833 23.821 0.000) 24.781 3.943 ( 2.673 2.955 0.000) 3.984 3.988 ( 2.407 26.239 0.000) 26.349 4.332 ( -2.724 9.284 0.000) 9.676 4.445 ( 0.517 2.256 0.000) 2.314 4.722 ( 0.432 0.555 0.000) 0.703 4.795 ( 4.938 2.173 0.000) 5.395 4.890 ( -0.304 -1.242 0.000) 1.278 6.051 ( 21.780 13.124 0.000) 25.428 6.253 ( 17.308 9.919 0.000) 19.949 10.064 ( 5.116 9.307 0.000) 10.620 10.174 ( 8.051 8.034 0.000) 11.373 16.623 ( -10.194 -5.712 0.000) 11.686 16.681 ( -9.808 -3.371 0.000) 10.371 17.953 ( -2.112 -7.605 0.000) 7.892 18.265 ( 2.755 -13.805 0.000) 14.077 ======================= Grid point 36 (19/108) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( 3.744 2.042 0.000) 4.265 2.517 ( 6.580 2.485 0.000) 7.034 3.831 ( 2.250 18.060 0.000) 18.199 4.015 ( 2.019 3.036 0.000) 3.646 4.225 ( -5.070 23.995 0.000) 24.525 4.384 ( -5.380 15.950 0.000) 16.833 4.444 ( -1.517 0.151 0.000) 1.524 4.717 ( -1.216 0.859 0.000) 1.489 4.870 ( 3.035 -0.376 0.000) 3.058 4.885 ( 0.619 -0.616 0.000) 0.873 6.498 ( 17.671 5.188 0.000) 18.417 6.609 ( 14.691 2.990 0.000) 14.992 10.215 ( 2.569 7.069 0.000) 7.522 10.361 ( 5.334 5.306 0.000) 7.524 16.406 ( -10.082 -0.909 0.000) 10.123 16.501 ( -8.493 0.150 0.000) 8.494 17.836 ( 0.412 -11.374 0.000) 11.382 18.180 ( 5.362 -16.701 0.000) 17.541 ======================= Grid point 37 (20/108) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.500 ( 1.279 -0.203 0.000) 1.294 2.636 ( 4.259 -0.844 0.000) 4.342 3.982 ( -2.010 11.149 0.000) 11.329 4.067 ( 0.114 2.786 0.000) 2.789 4.302 ( -11.252 21.813 0.000) 24.544 4.415 ( -1.061 -0.365 0.000) 1.122 4.455 ( -9.109 20.750 0.000) 22.661 4.706 ( -1.181 1.348 0.000) 1.793 4.891 ( 0.616 -0.593 0.000) 0.855 4.901 ( 1.664 -1.400 0.000) 2.175 6.752 ( 9.090 -2.402 0.000) 9.402 6.804 ( 7.751 -3.886 0.000) 8.670 10.294 ( -0.548 4.880 0.000) 4.911 10.461 ( 1.449 2.556 0.000) 2.938 16.273 ( -6.536 4.315 0.000) 7.832 16.398 ( -4.984 3.300 0.000) 5.977 17.757 ( 4.552 -12.135 0.000) 12.960 18.125 ( 8.301 -17.332 0.000) 19.218 ======================= Grid point 49 (21/108) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( 7.145 12.375 0.000) 14.290 2.449 ( -0.384 -0.665 0.000) 0.767 3.609 ( 12.047 20.866 0.000) 24.094 3.934 ( 2.095 3.629 0.000) 4.191 4.123 ( 13.177 22.823 0.000) 26.354 4.416 ( 4.489 7.775 0.000) 8.978 4.452 ( 1.361 2.357 0.000) 2.722 4.724 ( 1.126 1.951 0.000) 2.253 4.750 ( 2.506 4.340 0.000) 5.011 4.886 ( -0.766 -1.327 0.000) 1.533 5.910 ( 11.200 19.399 0.000) 22.400 6.141 ( 8.361 14.481 0.000) 16.721 10.072 ( 5.722 9.911 0.000) 11.444 10.138 ( 5.789 10.027 0.000) 11.578 16.689 ( -4.861 -8.420 0.000) 9.722 16.759 ( -3.628 -6.284 0.000) 7.256 17.943 ( -4.163 -7.211 0.000) 8.326 18.145 ( -6.486 -11.234 0.000) 12.972 ======================= Grid point 50 (22/108) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( 5.435 6.300 0.000) 8.320 2.460 ( 1.829 0.679 0.000) 1.951 3.940 ( 5.196 15.093 0.000) 15.962 4.011 ( 2.372 3.838 0.000) 4.511 4.466 ( -0.873 -0.256 0.000) 0.910 4.508 ( 2.017 22.485 0.000) 22.576 4.585 ( 3.085 13.770 0.000) 14.111 4.763 ( -1.237 5.081 0.000) 5.230 4.823 ( 3.663 2.358 0.000) 4.357 4.872 ( 0.159 -0.461 0.000) 0.487 6.277 ( 13.441 8.972 0.000) 16.160 6.416 ( 10.472 5.949 0.000) 12.044 10.244 ( 3.343 8.154 0.000) 8.813 10.324 ( 5.445 6.722 0.000) 8.651 16.537 ( -5.829 -2.571 0.000) 6.371 16.640 ( -5.807 -0.616 0.000) 5.840 17.755 ( -5.459 -11.613 0.000) 12.833 17.934 ( 0.006 -18.165 0.000) 18.165 ======================= Grid point 51 (23/108) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.479 ( 1.171 0.738 0.000) 1.384 2.553 ( 4.531 0.615 0.000) 4.572 4.088 ( 1.493 4.161 0.000) 4.420 4.115 ( 0.113 10.963 0.000) 10.964 4.428 ( -1.658 -1.825 0.000) 2.466 4.637 ( -3.404 11.611 0.000) 12.099 4.722 ( 0.230 0.809 0.000) 0.842 4.840 ( -5.371 23.330 0.000) 23.940 4.877 ( 0.534 -0.131 0.000) 0.550 4.929 ( -1.556 12.342 0.000) 12.440 6.541 ( 11.522 -0.960 0.000) 11.562 6.608 ( 9.233 -3.074 0.000) 9.731 10.351 ( 0.607 6.127 0.000) 6.157 10.454 ( 3.002 3.729 0.000) 4.787 16.442 ( -6.052 4.679 0.000) 7.649 16.548 ( -6.799 4.598 0.000) 8.208 17.563 ( 0.222 -15.177 0.000) 15.178 17.786 ( 6.242 -21.474 0.000) 22.363 ======================= Grid point 52 (24/108) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.494 ( 0.133 -0.231 0.000) 0.267 2.596 ( 1.553 -2.690 0.000) 3.107 4.128 ( -1.799 3.116 0.000) 3.598 4.172 ( -4.811 8.333 0.000) 9.622 4.398 ( 0.744 -1.289 0.000) 1.488 4.664 ( -4.847 8.395 0.000) 9.694 4.719 ( 0.921 -1.595 0.000) 1.842 4.882 ( 0.174 -0.301 0.000) 0.348 4.920 ( -13.284 23.009 0.000) 26.568 4.981 ( -8.329 14.425 0.000) 16.657 6.643 ( 4.563 -7.903 0.000) 9.126 6.670 ( 5.083 -8.804 0.000) 10.166 10.388 ( -2.418 4.188 0.000) 4.836 10.499 ( -0.666 1.153 0.000) 1.331 16.415 ( -5.366 9.294 0.000) 10.731 16.508 ( -4.347 7.529 0.000) 8.694 17.485 ( 8.090 -14.013 0.000) 16.181 17.730 ( 11.967 -20.727 0.000) 23.934 ======================= Grid point 66 (25/108) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.476 ( 0.686 1.189 0.000) 1.373 2.510 ( 1.702 2.948 0.000) 3.404 4.097 ( 2.589 4.484 0.000) 5.178 4.175 ( 5.206 9.017 0.000) 10.412 4.434 ( -1.595 -2.763 0.000) 3.191 4.701 ( 1.526 2.643 0.000) 3.051 4.709 ( -1.261 -2.185 0.000) 2.523 4.872 ( 0.183 0.317 0.000) 0.366 5.030 ( 10.379 17.977 0.000) 20.758 5.062 ( 9.409 16.296 0.000) 18.817 6.413 ( 2.637 4.567 0.000) 5.273 6.493 ( 1.006 1.742 0.000) 2.011 10.383 ( 3.090 5.352 0.000) 6.180 10.441 ( 2.689 4.658 0.000) 5.379 16.529 ( 1.106 1.915 0.000) 2.211 16.655 ( 1.048 1.815 0.000) 2.096 17.497 ( -7.941 -13.753 0.000) 15.881 17.572 ( -9.225 -15.978 0.000) 18.450 ======================= Grid point 67 (26/108) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 452 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( 0.131 0.957 0.000) 0.965 2.545 ( 1.497 -1.103 0.000) 1.859 4.181 ( 0.861 4.882 0.000) 4.958 4.316 ( -0.358 9.322 0.000) 9.328 4.370 ( -0.964 -3.805 0.000) 3.925 4.645 ( 0.446 -6.223 0.000) 6.239 4.733 ( -0.139 1.789 0.000) 1.794 4.879 ( 0.176 0.223 0.000) 0.284 5.299 ( -2.569 18.981 0.000) 19.154 5.315 ( -2.820 19.017 0.000) 19.224 6.473 ( 4.889 -4.971 0.000) 6.972 6.499 ( 3.121 -6.824 0.000) 7.503 10.455 ( -0.247 4.014 0.000) 4.022 10.507 ( 1.159 1.460 0.000) 1.865 16.602 ( -1.581 11.064 0.000) 11.176 16.689 ( -4.629 9.308 0.000) 10.395 17.243 ( -0.540 -15.787 0.000) 15.796 17.342 ( 5.030 -21.483 0.000) 22.064 ======================= Grid point 82 (27/108) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.519 ( -0.666 -1.153 0.000) 1.331 2.519 ( 0.666 1.153 0.000) 1.331 4.281 ( -2.412 -4.178 0.000) 4.825 4.281 ( 2.412 4.178 0.000) 4.825 4.495 ( -4.153 -7.193 0.000) 8.306 4.495 ( 4.153 7.193 0.000) 8.306 4.750 ( -0.000 -0.000 0.000) 0.000 4.882 ( -0.000 -0.000 0.000) 0.000 5.514 ( -0.000 -0.000 0.000) 0.000 5.538 ( -0.000 -0.000 0.000) 0.000 6.404 ( -0.171 -0.297 0.000) 0.343 6.404 ( 0.171 0.297 0.000) 0.343 10.510 ( -0.636 -1.102 0.000) 1.272 10.510 ( 0.636 1.102 0.000) 1.272 16.823 ( -0.000 -0.000 0.000) 0.000 16.879 ( -0.000 -0.000 0.000) 0.000 16.998 ( -1.370 -2.372 0.000) 2.739 16.998 ( 1.370 2.372 0.000) 2.739 ======================= Grid point 241 (28/108) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( -0.000 0.000 24.354) 24.354 0.465 ( -0.000 0.000 24.354) 24.354 0.761 ( 0.000 0.000 39.722) 39.722 1.938 ( 0.000 0.000 -9.722) 9.722 1.938 ( 0.000 -0.000 -9.722) 9.722 2.962 ( 0.000 -0.000 -11.451) 11.451 3.712 ( 0.000 -0.000 4.654) 4.654 3.712 ( 0.000 0.000 4.654) 4.654 4.117 ( 0.000 -0.000 -2.425) 2.425 4.117 ( 0.000 0.000 -2.425) 2.425 6.318 ( 0.000 -0.000 -0.357) 0.357 6.377 ( -0.000 -0.000 -0.926) 0.926 8.967 ( 0.000 -0.000 0.068) 0.068 9.004 ( -0.000 -0.000 -0.416) 0.416 17.538 ( -0.000 0.000 0.299) 0.299 17.538 ( -0.000 0.000 0.299) 0.299 17.553 ( 0.000 0.000 0.067) 0.067 17.553 ( 0.000 0.000 0.067) 0.067 ======================= Grid point 242 (29/108) ======================= q-point: ( 0.07 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 10.447 6.032 28.146) 30.622 0.887 ( 27.020 15.600 12.465) 33.597 1.474 ( 51.967 30.003 11.264) 61.054 2.062 ( 10.099 5.831 -8.976) 14.716 2.323 ( 28.296 16.337 -10.697) 34.380 2.929 ( -1.531 -0.884 -8.349) 8.534 3.724 ( 1.016 0.586 4.592) 4.739 3.789 ( 6.263 3.616 4.773) 8.665 4.125 ( 0.591 0.341 -2.408) 2.503 4.417 ( 14.933 8.622 -14.847) 22.754 5.664 ( -26.035 -15.031 27.615) 40.821 6.203 ( -9.174 -5.297 -1.362) 10.681 9.032 ( 5.575 3.219 0.188) 6.441 9.073 ( 5.788 3.342 -0.424) 6.696 17.471 ( -4.759 -2.748 0.673) 5.537 17.536 ( -2.480 -1.432 -0.371) 2.888 17.637 ( 6.726 3.883 0.823) 7.810 18.137 ( 18.643 10.764 -21.187) 30.205 ======================= Grid point 243 (30/108) ======================= q-point: ( 0.13 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 14.655 8.461 18.976) 25.425 1.543 ( 27.932 16.127 6.683) 32.939 2.375 ( 15.825 9.137 -7.422) 19.723 2.682 ( 24.153 13.945 -5.359) 28.399 2.708 ( 23.743 13.708 -4.386) 27.764 3.280 ( 34.705 20.037 -2.035) 40.125 3.759 ( 1.976 1.141 4.395) 4.951 3.983 ( 10.028 5.789 5.992) 13.037 4.142 ( 0.847 0.489 -2.320) 2.518 4.709 ( 11.074 6.394 -10.649) 16.640 5.285 ( -10.026 -5.788 15.112) 19.037 5.940 ( -12.082 -6.976 -3.035) 14.278 9.216 ( 9.764 5.637 0.271) 11.278 9.264 ( 10.275 5.932 -0.451) 11.873 17.325 ( -7.589 -4.381 0.899) 8.809 17.428 ( -6.780 -3.915 -0.747) 7.865 17.826 ( 8.491 4.902 2.070) 10.020 18.378 ( 5.546 3.202 -9.715) 11.636 ======================= Grid point 244 (31/108) ======================= q-point: ( 0.20 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 16.727 9.657 11.408) 22.432 2.166 ( 25.057 14.467 4.277) 29.247 2.581 ( -5.100 -2.944 -8.149) 10.054 2.767 ( 17.100 9.873 -5.931) 20.617 3.763 ( 39.268 22.671 -0.288) 45.344 3.815 ( 2.732 1.577 4.030) 5.118 4.025 ( 21.501 12.414 -5.728) 25.480 4.160 ( 0.580 0.335 -2.082) 2.187 4.293 ( 19.551 11.288 9.365) 24.441 4.986 ( 13.582 7.841 -3.591) 16.088 5.112 ( -5.085 -2.936 5.859) 8.294 5.709 ( -5.685 -3.282 -4.035) 7.706 9.470 ( 11.493 6.636 0.509) 13.281 9.537 ( 12.685 7.324 -0.551) 14.658 17.121 ( -9.771 -5.641 0.802) 11.311 17.220 ( -10.847 -6.263 -0.794) 12.550 18.000 ( 5.913 3.414 2.605) 7.308 18.466 ( 2.445 1.412 -5.302) 6.007 ======================= Grid point 245 (32/108) ======================= q-point: ( 0.27 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 16.630 9.601 6.573) 20.296 2.492 ( -2.252 -1.300 -3.949) 4.729 2.705 ( 20.914 12.075 3.002) 24.335 3.152 ( 15.480 8.937 -4.732) 18.490 3.883 ( 3.047 1.759 3.453) 4.930 4.166 ( -0.192 -0.111 -1.653) 1.668 4.300 ( 7.158 4.133 -0.686) 8.294 4.450 ( 18.508 10.685 -4.361) 21.811 4.710 ( 9.406 5.430 4.285) 11.675 4.996 ( -3.644 -2.104 3.823) 5.685 5.451 ( 25.120 14.503 -0.561) 29.012 5.795 ( 14.430 8.331 -3.500) 17.026 9.736 ( 10.955 6.325 0.901) 12.682 9.838 ( 12.618 7.285 -0.733) 14.588 16.876 ( -10.888 -6.286 0.427) 12.580 16.932 ( -13.477 -7.781 -0.459) 15.569 18.092 ( 1.966 1.135 2.724) 3.546 18.502 ( 0.665 0.384 -3.886) 3.962 ======================= Grid point 246 (33/108) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.231 ( 14.287 8.249 3.631) 16.892 2.480 ( 1.157 0.668 -0.536) 1.440 3.141 ( 16.275 9.397 2.245) 18.927 3.477 ( 12.089 6.980 -3.676) 14.435 3.952 ( 2.688 1.552 2.602) 4.050 4.149 ( -1.227 -0.708 -1.088) 1.787 4.410 ( 2.495 1.440 0.841) 3.001 4.697 ( 3.395 1.960 -3.802) 5.462 4.796 ( 2.443 1.411 0.679) 2.902 4.933 ( -1.631 -0.941 1.258) 2.265 6.075 ( 25.834 14.915 0.865) 29.843 6.258 ( 21.391 12.350 -1.812) 24.767 9.969 ( 8.751 5.053 1.357) 10.196 10.110 ( 10.401 6.005 -0.935) 12.046 16.607 ( -13.181 -7.610 0.216) 15.222 16.630 ( -10.496 -6.060 -0.151) 12.121 18.100 ( -0.942 -0.544 2.850) 3.050 18.500 ( -0.708 -0.409 -3.552) 3.645 ======================= Grid point 247 (34/108) ======================= q-point: ( 0.40 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.489 ( 5.521 3.188 2.380) 6.805 2.557 ( 6.896 3.982 1.231) 8.058 3.467 ( 11.667 6.736 1.717) 13.580 3.705 ( 7.083 4.089 -2.356) 8.512 4.003 ( 1.568 0.906 1.391) 2.284 4.111 ( -1.814 -1.047 -0.594) 2.177 4.430 ( -0.352 -0.203 1.355) 1.415 4.693 ( -1.351 -0.780 -0.687) 1.705 4.871 ( 2.653 1.532 -2.283) 3.820 4.917 ( 0.106 0.061 -0.313) 0.337 6.592 ( 17.575 10.147 0.604) 20.303 6.694 ( 14.911 8.609 -0.995) 17.246 10.137 ( 5.546 3.202 1.760) 6.642 10.313 ( 6.744 3.894 -1.095) 7.864 16.326 ( -10.068 -5.813 0.864) 11.658 16.419 ( -7.372 -4.256 -0.619) 8.535 18.064 ( -1.800 -1.039 3.029) 3.674 18.475 ( -1.211 -0.699 -3.553) 3.818 ======================= Grid point 248 (35/108) ======================= q-point: ( 0.47 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.552 ( 1.219 0.704 3.125) 3.427 2.703 ( 3.618 2.089 0.678) 4.233 3.685 ( 6.838 3.948 1.131) 7.977 3.788 ( -0.276 -0.159 -0.372) 0.490 4.025 ( 0.505 0.292 0.094) 0.591 4.078 ( -0.812 -0.469 -0.637) 1.134 4.415 ( -0.547 -0.316 1.589) 1.710 4.669 ( -0.549 -0.317 -0.553) 0.841 4.906 ( 0.545 0.315 -0.700) 0.942 4.928 ( 0.514 0.296 -2.390) 2.463 6.875 ( 6.302 3.638 0.267) 7.282 6.930 ( 5.062 2.923 -0.604) 5.877 10.225 ( 1.888 1.090 1.998) 2.957 10.420 ( 2.325 1.342 -1.181) 2.933 16.160 ( -3.745 -2.162 1.299) 4.516 16.298 ( -2.698 -1.558 -0.913) 3.246 18.031 ( -0.841 -0.486 3.157) 3.303 18.453 ( -0.579 -0.334 -3.596) 3.658 ======================= Grid point 257 (36/108) ======================= q-point: ( 0.07 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 7.885 13.658 21.428) 26.606 1.396 ( 17.437 30.203 7.560) 35.685 2.270 ( 15.029 26.031 -3.958) 30.318 2.400 ( 24.039 41.637 1.001) 48.088 2.684 ( 3.157 5.469 -15.694) 16.917 3.061 ( 14.704 25.468 -0.359) 29.410 3.748 ( 0.994 1.722 4.561) 4.976 3.922 ( 5.207 9.019 5.218) 11.648 4.142 ( 0.775 1.342 -2.295) 2.769 4.636 ( 6.486 11.233 -12.250) 17.841 5.355 ( -7.165 -12.409 18.278) 23.225 6.015 ( -6.995 -12.115 -2.624) 14.233 9.158 ( 5.176 8.965 0.225) 10.355 9.202 ( 5.290 9.163 -0.429) 10.589 17.413 ( -3.301 -5.718 0.417) 6.616 17.419 ( -3.614 -6.259 0.167) 7.230 17.785 ( 4.971 8.611 1.423) 10.044 18.332 ( 3.817 6.612 -11.977) 14.203 ======================= Grid point 258 (37/108) ======================= q-point: ( 0.13 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 12.294 13.988 13.682) 23.108 2.015 ( 18.412 28.090 4.787) 33.926 2.623 ( -3.898 -4.611 -9.941) 11.631 2.684 ( 11.702 19.876 -6.663) 24.008 3.393 ( 33.967 36.759 1.260) 50.066 3.763 ( 24.151 23.984 -3.717) 34.239 3.795 ( 3.465 3.530 4.044) 6.389 4.127 ( 6.451 6.136 3.621) 9.612 4.192 ( 3.890 6.716 1.847) 7.978 4.869 ( 9.106 9.310 -6.788) 14.686 5.161 ( -5.096 -5.973 9.234) 12.121 5.770 ( -7.121 -8.436 -3.733) 11.654 9.380 ( 8.421 10.210 0.340) 13.240 9.431 ( 9.188 10.206 -0.446) 13.740 17.229 ( -8.732 -5.502 0.641) 10.340 17.288 ( -5.003 -8.856 -0.265) 10.175 17.952 ( 4.750 6.295 2.085) 8.157 18.419 ( 2.724 0.511 -6.262) 6.848 ======================= Grid point 259 (38/108) ======================= q-point: ( 0.20 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 14.157 12.989 8.161) 20.875 2.515 ( -2.907 -3.271 -5.617) 7.120 2.588 ( 15.494 25.610 3.302) 30.113 3.090 ( 10.312 20.965 -5.517) 24.006 3.856 ( 2.509 2.626 4.127) 5.498 4.179 ( 3.660 4.976 -1.935) 6.473 4.214 ( 14.915 13.855 -2.854) 20.556 4.235 ( 14.041 12.071 -2.288) 18.657 4.555 ( 16.270 11.653 6.163) 20.940 5.031 ( -3.482 -3.440 5.540) 7.393 5.207 ( 17.730 12.865 -2.692) 22.071 5.687 ( 4.453 2.500 -3.993) 6.483 9.641 ( 9.200 9.994 0.620) 13.598 9.714 ( 11.030 9.859 -0.547) 14.804 17.002 ( -10.260 -6.111 0.566) 11.955 17.065 ( -10.135 -8.511 -0.413) 13.241 18.060 ( 2.594 1.773 2.310) 3.900 18.450 ( 2.504 -3.339 -4.037) 5.806 ======================= Grid point 260 (39/108) ======================= q-point: ( 0.27 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( 13.890 10.650 4.636) 18.107 2.468 ( 0.060 -0.901 -1.931) 2.132 3.069 ( 11.370 22.657 2.417) 25.465 3.454 ( 7.219 19.952 -4.647) 21.721 3.930 ( 2.435 3.052 3.678) 5.364 4.195 ( -2.015 3.335 -1.497) 4.175 4.385 ( 3.452 3.987 0.320) 5.283 4.624 ( 9.001 6.205 -5.023) 12.032 4.765 ( 3.032 0.797 2.677) 4.123 4.951 ( -2.154 -2.211 2.192) 3.786 5.764 ( 26.155 15.677 0.751) 30.502 6.008 ( 19.953 11.826 -2.443) 23.323 9.890 ( 8.079 8.632 1.041) 11.868 9.999 ( 10.411 8.402 -0.722) 13.398 16.753 ( -11.194 -6.112 0.260) 12.756 16.779 ( -12.783 -6.635 -0.157) 14.403 18.080 ( 0.546 -2.786 2.464) 3.760 18.443 ( 2.459 -6.433 -3.353) 7.660 ======================= Grid point 261 (40/108) ======================= q-point: ( 0.33 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.387 ( 10.849 6.686 2.551) 12.997 2.496 ( 3.132 0.938 0.698) 3.343 3.443 ( 7.021 19.314 1.846) 20.633 3.735 ( 3.038 17.413 -3.784) 18.076 3.997 ( 1.286 3.557 2.940) 4.790 4.182 ( -3.878 4.492 -0.977) 6.015 4.439 ( 0.029 1.300 1.134) 1.725 4.708 ( -0.547 -0.180 -1.463) 1.572 4.827 ( 3.681 1.278 -1.715) 4.257 4.914 ( -0.308 -0.976 0.442) 1.115 6.341 ( 22.503 10.890 0.820) 25.014 6.478 ( 19.165 8.813 -1.281) 21.133 10.089 ( 5.614 6.642 1.483) 8.822 10.235 ( 7.808 6.194 -0.895) 10.006 16.475 ( -12.501 -4.980 0.567) 13.469 16.532 ( -9.814 -3.449 -0.348) 10.408 18.037 ( 0.167 -5.948 2.698) 6.533 18.410 ( 2.688 -8.619 -3.265) 9.600 ======================= Grid point 262 (41/108) ======================= q-point: ( 0.40 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.524 ( 2.679 0.665 2.625) 3.809 2.629 ( 6.978 2.396 0.915) 7.435 3.707 ( 2.941 15.494 1.393) 15.832 3.900 ( -2.791 13.834 -2.128) 14.272 4.037 ( -0.841 3.276 1.615) 3.748 4.160 ( -4.781 6.826 -0.809) 8.373 4.431 ( -1.233 0.175 1.522) 1.966 4.685 ( -1.258 0.129 -0.668) 1.430 4.886 ( 2.078 0.049 -1.768) 2.729 4.912 ( 0.772 -0.703 -0.971) 1.426 6.738 ( 13.484 4.101 0.424) 14.100 6.811 ( 11.509 2.704 -0.723) 11.845 10.216 ( 2.349 4.429 1.819) 5.333 10.390 ( 3.950 3.598 -1.013) 5.438 16.254 ( -8.527 -1.151 1.095) 8.674 16.367 ( -6.297 -0.759 -0.712) 6.383 17.982 ( 1.541 -7.123 2.913) 7.849 18.372 ( 3.703 -9.526 -3.319) 10.746 ======================= Grid point 263 (42/108) ======================= q-point: ( 0.47 0.07 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.551 ( 0.456 -0.790 3.051) 3.185 2.706 ( 1.017 -1.761 0.540) 2.104 3.834 ( -4.757 8.240 0.990) 9.566 3.922 ( -7.829 13.561 -0.234) 15.660 4.045 ( -1.173 2.032 0.482) 2.395 4.155 ( -5.092 8.820 -1.177) 10.252 4.418 ( -0.311 0.539 1.694) 1.805 4.674 ( -0.465 0.806 -0.680) 1.153 4.903 ( 0.325 -0.562 -0.407) 0.766 4.917 ( 0.775 -1.342 -2.466) 2.913 6.880 ( 1.793 -3.105 0.205) 3.591 6.925 ( 1.954 -3.385 -0.503) 3.940 10.259 ( -1.286 2.228 1.945) 3.225 10.443 ( -0.523 0.905 -1.055) 1.485 16.171 ( -1.849 3.202 1.313) 3.924 16.306 ( -1.357 2.351 -0.854) 2.846 17.958 ( 3.767 -6.525 2.998) 8.109 18.355 ( 5.277 -9.140 -3.349) 11.073 ======================= Grid point 274 (43/108) ======================= q-point: ( 0.13 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( 9.464 16.392 8.782) 20.866 2.524 ( -2.532 -4.385 -6.290) 8.075 2.601 ( 16.412 28.426 3.324) 32.991 3.127 ( 12.958 22.444 -6.185) 26.644 3.849 ( 1.946 3.370 4.751) 6.141 4.091 ( 17.272 29.916 -2.038) 34.604 4.176 ( 7.165 12.410 -2.948) 14.630 4.206 ( 2.512 4.351 -2.336) 5.541 4.459 ( 9.691 16.785 7.092) 20.638 5.044 ( -2.157 -3.735 6.586) 7.872 5.114 ( 8.202 14.206 -4.036) 16.893 5.665 ( 0.063 0.109 -3.992) 3.994 9.613 ( 7.122 12.336 0.417) 14.251 9.664 ( 7.220 12.506 -0.382) 14.446 17.088 ( -5.645 -9.777 0.285) 11.293 17.091 ( -5.261 -9.113 0.163) 10.524 18.048 ( 1.578 2.733 1.776) 3.621 18.398 ( -1.419 -2.457 -3.973) 4.882 ======================= Grid point 275 (44/108) ======================= q-point: ( 0.20 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( 10.753 13.461 5.236) 18.006 2.461 ( -0.847 -1.856 -2.859) 3.512 3.135 ( 12.047 26.844 2.367) 29.518 3.554 ( 8.707 22.975 -6.243) 25.350 3.931 ( 2.535 5.447 5.405) 8.081 4.262 ( 0.293 5.262 -1.910) 5.605 4.371 ( 3.860 6.037 -0.203) 7.169 4.538 ( 9.810 11.312 -4.749) 15.709 4.706 ( 5.067 3.554 3.602) 7.161 4.962 ( -2.166 -3.196 2.765) 4.749 5.529 ( 18.608 18.448 0.560) 26.209 5.839 ( 12.177 12.012 -2.915) 17.351 9.860 ( 6.988 11.237 0.648) 13.249 9.924 ( 8.709 10.634 -0.386) 13.751 16.865 ( -8.763 -7.806 0.435) 11.744 16.896 ( -7.867 -7.617 -0.070) 10.950 18.053 ( -1.038 -2.594 1.598) 3.218 18.329 ( 0.099 -8.368 -2.813) 8.829 ======================= Grid point 276 (45/108) ======================= q-point: ( 0.27 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( 10.084 9.066 2.908) 13.869 2.459 ( 1.564 0.031 -0.147) 1.571 3.555 ( 6.742 23.363 1.651) 24.373 3.860 ( 3.837 14.084 -5.305) 15.531 4.065 ( 1.249 15.282 4.751) 16.052 4.316 ( -2.377 9.114 -1.537) 9.544 4.454 ( 0.630 2.770 0.982) 3.005 4.702 ( 1.954 1.968 -3.200) 4.235 4.777 ( 3.222 0.844 0.310) 3.345 4.910 ( -0.831 -1.825 0.974) 2.229 6.061 ( 21.661 13.166 1.090) 25.372 6.238 ( 17.653 10.259 -1.579) 20.478 10.074 ( 5.366 9.294 1.044) 10.782 10.169 ( 7.897 8.190 -0.492) 11.388 16.629 ( -10.194 -5.487 0.584) 11.592 16.679 ( -9.853 -3.461 -0.233) 10.446 17.971 ( -1.695 -7.955 1.818) 8.334 18.241 ( 2.514 -13.322 -2.489) 13.784 ======================= Grid point 277 (46/108) ======================= q-point: ( 0.33 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.477 ( 4.000 1.920 1.927) 4.837 2.529 ( 6.516 2.361 1.066) 7.012 3.841 ( 2.282 17.442 1.023) 17.620 3.998 ( 2.053 5.378 -1.710) 6.006 4.240 ( -5.024 21.992 1.425) 22.603 4.371 ( -5.051 14.968 -1.217) 15.844 4.460 ( -1.669 1.319 1.583) 2.652 4.709 ( -1.005 0.470 -1.260) 1.679 4.842 ( 2.765 0.464 -1.624) 3.240 4.893 ( 0.367 -0.993 0.005) 1.058 6.505 ( 17.468 5.098 0.662) 18.208 6.601 ( 14.874 3.177 -0.855) 15.234 10.230 ( 2.791 7.022 1.440) 7.692 10.355 ( 5.176 5.496 -0.607) 7.574 16.415 ( -9.976 -0.773 0.888) 10.045 16.497 ( -8.591 0.143 -0.431) 8.603 17.858 ( 0.777 -11.653 2.210) 11.887 18.155 ( 5.060 -16.266 -2.543) 17.224 ======================= Grid point 278 (47/108) ======================= q-point: ( 0.40 0.13 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.525 ( 1.579 -0.428 2.451) 2.947 2.643 ( 4.153 -0.985 0.549) 4.304 3.987 ( -1.831 10.526 0.523) 10.697 4.061 ( -0.030 3.432 -0.592) 3.482 4.311 ( -11.012 21.513 0.963) 24.187 4.414 ( -3.832 6.727 -0.281) 7.747 4.460 ( -6.406 13.734 0.781) 15.175 4.696 ( -0.911 0.763 -1.269) 1.738 4.879 ( 1.479 -0.321 -1.406) 2.066 4.892 ( 0.327 -0.832 -0.458) 1.004 6.754 ( 8.980 -2.471 0.265) 9.317 6.800 ( 7.818 -3.763 -0.459) 8.689 10.311 ( -0.415 4.779 1.682) 5.083 10.455 ( 1.308 2.769 -0.675) 3.136 16.285 ( -6.439 4.295 1.149) 7.825 16.393 ( -5.094 3.420 -0.574) 6.162 17.781 ( 4.785 -12.406 2.466) 13.523 18.099 ( 8.030 -16.906 -2.625) 18.899 ======================= Grid point 290 (48/108) ======================= q-point: ( 0.20 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.233 ( 6.643 11.506 3.053) 13.633 2.445 ( 0.157 0.272 -0.512) 0.601 3.622 ( 11.770 20.386 1.442) 23.584 3.888 ( 4.831 8.367 -3.967) 10.444 4.163 ( 10.473 18.139 3.440) 21.226 4.391 ( 4.010 6.945 -2.009) 8.268 4.469 ( 2.240 3.880 1.256) 4.653 4.696 ( 2.827 4.897 -4.556) 7.262 4.743 ( 0.767 1.328 1.971) 2.497 4.907 ( -1.224 -2.120 1.107) 2.687 5.922 ( 11.218 19.429 1.272) 22.471 6.124 ( 8.621 14.931 -1.742) 17.329 10.079 ( 5.774 10.001 0.734) 11.572 10.136 ( 5.830 10.097 -0.193) 11.661 16.696 ( -4.765 -8.253 0.746) 9.559 16.757 ( -3.693 -6.396 -0.243) 7.389 17.952 ( -4.253 -7.367 0.999) 8.565 18.128 ( -6.266 -10.853 -1.798) 12.660 ======================= Grid point 291 (49/108) ======================= q-point: ( 0.27 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.430 ( 5.191 5.805 1.633) 7.957 2.469 ( 2.109 0.979 0.921) 2.501 3.944 ( 5.027 14.392 0.358) 15.248 4.005 ( 2.627 4.716 -0.635) 5.435 4.465 ( -0.431 1.597 0.017) 1.654 4.512 ( 2.539 20.734 0.274) 20.891 4.588 ( 2.059 12.862 0.333) 13.030 4.745 ( -1.025 4.294 -2.150) 4.910 4.811 ( 3.553 4.240 -0.212) 5.536 4.879 ( 0.024 -0.974 0.228) 1.000 6.285 ( 13.253 8.835 0.922) 15.954 6.407 ( 10.663 6.189 -0.989) 12.369 10.254 ( 3.531 8.141 0.996) 8.929 10.323 ( 5.344 6.901 -0.138) 8.729 16.547 ( -5.834 -2.387 1.024) 6.386 16.636 ( -5.813 -0.691 -0.428) 5.870 17.766 ( -5.019 -11.948 1.065) 13.003 17.921 ( -0.286 -17.626 -1.408) 17.685 ======================= Grid point 292 (50/108) ======================= q-point: ( 0.33 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.496 ( 1.450 0.541 1.690) 2.292 2.560 ( 4.343 0.434 0.668) 4.415 4.088 ( 1.418 4.535 0.003) 4.751 4.110 ( 0.192 10.160 -0.446) 10.172 4.440 ( -1.412 -1.427 1.277) 2.379 4.646 ( -3.389 11.905 0.921) 12.412 4.695 ( 0.527 0.004 -2.642) 2.695 4.817 ( -4.330 16.329 -1.928) 17.003 4.895 ( -0.794 6.977 1.241) 7.131 4.927 ( -1.793 12.846 -0.134) 12.971 6.545 ( 11.347 -1.081 0.430) 11.406 6.603 ( 9.360 -2.916 -0.497) 9.817 10.364 ( 0.788 6.035 1.280) 6.220 10.452 ( 2.853 3.963 -0.165) 4.886 16.453 ( -6.108 4.720 1.079) 7.794 16.544 ( -6.745 4.652 -0.393) 8.203 17.578 ( 0.644 -15.494 1.560) 15.585 17.772 ( 5.857 -20.947 -1.529) 21.804 ======================= Grid point 293 (51/108) ======================= q-point: ( 0.40 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.513 ( 0.339 -0.588 1.831) 1.953 2.601 ( 1.567 -2.715 0.403) 3.161 4.129 ( -1.911 3.309 0.075) 3.822 4.163 ( -4.386 7.597 -0.800) 8.809 4.415 ( 0.576 -0.997 1.747) 2.093 4.675 ( -4.950 8.574 1.138) 9.965 4.691 ( 1.180 -2.045 -2.787) 3.652 4.851 ( -3.415 5.914 -2.411) 7.242 4.943 ( -9.754 16.895 1.471) 19.564 4.980 ( -8.599 14.894 -0.064) 17.198 6.645 ( 4.585 -7.941 0.138) 9.170 6.668 ( 5.037 -8.724 -0.233) 10.077 10.402 ( -2.325 4.027 1.397) 4.856 10.498 ( -0.812 1.407 -0.182) 1.635 16.425 ( -5.314 9.205 1.011) 10.677 16.506 ( -4.434 7.679 -0.272) 8.872 17.502 ( 8.303 -14.381 1.781) 16.701 17.715 ( 11.658 -20.193 -1.616) 23.373 ======================= Grid point 307 (52/108) ======================= q-point: ( 0.27 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.489 ( 0.685 1.186 1.259) 1.861 2.519 ( 1.551 2.687 0.819) 3.209 4.099 ( 2.694 4.665 0.270) 5.394 4.165 ( 4.842 8.387 -0.957) 9.731 4.445 ( -1.329 -2.301 1.204) 2.918 4.678 ( -0.995 -1.724 -2.989) 3.591 4.711 ( 1.466 2.539 1.142) 3.146 4.863 ( 0.143 0.247 -1.035) 1.074 5.036 ( 10.251 17.756 0.571) 20.511 5.063 ( 9.413 16.304 0.080) 18.827 6.418 ( 2.525 4.374 0.554) 5.081 6.487 ( 1.111 1.925 -0.551) 2.290 10.393 ( 3.102 5.373 0.990) 6.283 10.443 ( 2.755 4.772 0.170) 5.513 16.541 ( 1.113 1.928 1.250) 2.553 16.650 ( 1.064 1.844 -0.504) 2.188 17.503 ( -7.960 -13.787 0.562) 15.930 17.567 ( -9.072 -15.714 -0.467) 18.151 ======================= Grid point 308 (53/108) ======================= q-point: ( 0.33 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 675 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.507 ( 0.240 0.676 1.181) 1.382 2.551 ( 1.411 -1.110 0.488) 1.860 4.185 ( 0.792 4.939 0.388) 5.017 4.288 ( -0.440 6.778 -2.158) 7.126 4.398 ( -0.702 -1.653 2.178) 2.822 4.622 ( 0.414 -5.723 -2.322) 6.190 4.742 ( -0.133 1.684 0.951) 1.938 4.868 ( 0.089 0.285 -1.098) 1.138 5.303 ( -2.566 18.950 0.393) 19.127 5.317 ( -2.805 19.006 0.116) 19.213 6.474 ( 4.764 -5.100 0.161) 6.981 6.497 ( 3.227 -6.704 -0.203) 7.443 10.466 ( -0.145 3.883 1.039) 4.023 10.511 ( 1.067 1.680 0.308) 2.014 16.612 ( -1.784 10.942 0.999) 11.131 16.687 ( -4.405 9.425 -0.215) 10.406 17.252 ( -0.175 -16.066 0.905) 16.093 17.338 ( 4.654 -20.997 -0.460) 21.512 ======================= Grid point 323 (54/108) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.526 ( -0.576 -0.998 0.685) 1.340 2.526 ( 0.576 0.998 0.685) 1.340 4.282 ( -2.166 -3.752 0.090) 4.333 4.282 ( 2.166 3.752 0.090) 4.333 4.485 ( -3.676 -6.367 -0.963) 7.415 4.485 ( 3.676 6.367 -0.963) 7.415 4.758 ( -0.000 -0.000 0.829) 0.829 4.872 ( -0.000 -0.000 -1.047) 1.047 5.519 ( -0.000 -0.000 0.443) 0.443 5.539 ( -0.000 -0.000 0.071) 0.071 6.404 ( -0.150 -0.260 -0.035) 0.302 6.404 ( 0.150 0.260 -0.035) 0.302 10.517 ( -0.548 -0.950 0.718) 1.311 10.517 ( 0.548 0.950 0.718) 1.311 16.830 ( -0.000 -0.000 0.692) 0.692 16.879 ( -0.000 -0.000 -0.082) 0.082 17.003 ( -1.186 -2.053 0.413) 2.407 17.003 ( 1.186 2.053 0.413) 2.407 ======================= Grid point 482 (55/108) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 0.000 -0.000 23.076) 23.076 0.915 ( -0.000 -0.000 23.076) 23.076 1.488 ( -0.000 -0.000 36.803) 36.803 1.685 ( 0.000 -0.000 -16.533) 16.533 1.685 ( -0.000 0.000 -16.533) 16.533 2.641 ( 0.000 -0.000 -22.248) 22.248 3.823 ( 0.000 -0.000 6.599) 6.599 3.823 ( 0.000 -0.000 6.599) 6.599 4.050 ( 0.000 -0.000 -4.617) 4.617 4.050 ( 0.000 0.000 -4.617) 4.617 6.315 ( -0.000 0.000 0.187) 0.187 6.353 ( 0.000 -0.000 -1.432) 1.432 8.971 ( 0.000 0.000 0.337) 0.337 8.993 ( -0.000 0.000 -0.676) 0.676 17.545 ( -0.000 0.000 0.384) 0.384 17.545 ( 0.000 0.000 0.384) 0.384 17.553 ( 0.000 -0.000 -0.018) 0.018 17.553 ( -0.000 -0.000 -0.018) 0.018 ======================= Grid point 483 (56/108) ======================= q-point: ( 0.07 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 19.794 11.428 17.474) 28.771 1.318 ( 13.580 7.840 24.543) 29.124 1.793 ( 34.427 19.877 22.081) 45.474 1.831 ( 11.769 6.795 -14.910) 20.174 2.063 ( 25.241 14.573 -16.106) 33.300 2.674 ( 5.516 3.185 -18.410) 19.481 3.833 ( 0.884 0.511 6.511) 6.591 3.911 ( 7.193 4.153 7.623) 11.274 4.058 ( 0.644 0.372 -4.576) 4.636 4.215 ( 11.786 6.805 -8.486) 16.038 5.998 ( -22.254 -12.848 9.988) 27.570 6.169 ( -11.355 -6.556 -2.184) 13.292 9.038 ( 5.649 3.262 0.421) 6.537 9.062 ( 5.769 3.331 -0.694) 6.698 17.487 ( -4.331 -2.501 1.055) 5.111 17.525 ( -3.015 -1.741 -0.753) 3.562 17.663 ( 8.505 4.911 2.039) 10.030 17.847 ( 17.768 10.258 -9.915) 22.787 ======================= Grid point 484 (57/108) ======================= q-point: ( 0.13 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 8.194 4.731 24.247) 26.028 1.717 ( 24.484 14.136 11.230) 30.420 2.188 ( 17.746 10.246 -11.777) 23.634 2.376 ( 1.816 1.049 -19.329) 19.443 2.810 ( 45.320 26.166 8.083) 52.952 3.177 ( 34.249 19.774 -8.435) 40.437 3.863 ( 1.676 0.968 6.210) 6.504 4.078 ( 1.029 0.594 -4.392) 4.549 4.139 ( 12.087 6.978 9.799) 17.053 4.519 ( 13.749 7.938 -9.738) 18.624 5.545 ( -15.562 -8.985 11.833) 21.515 5.858 ( -13.690 -7.904 -5.510) 16.741 9.224 ( 9.923 5.729 0.573) 11.472 9.252 ( 10.210 5.894 -0.756) 11.813 17.348 ( -7.492 -4.325 1.502) 8.780 17.408 ( -7.025 -4.056 -1.350) 8.223 17.888 ( 9.513 5.492 4.553) 11.891 18.175 ( 9.964 5.753 -10.582) 15.632 ======================= Grid point 485 (58/108) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 10.965 6.331 16.845) 21.073 2.281 ( 23.220 13.406 7.613) 27.872 2.369 ( -0.549 -0.317 -13.878) 13.893 2.621 ( 18.654 10.770 -8.993) 23.341 3.772 ( 34.642 20.001 1.544) 40.031 3.910 ( 2.213 1.277 5.609) 6.164 3.918 ( 24.681 14.250 -5.457) 29.017 4.103 ( 0.970 0.560 -3.938) 4.094 4.489 ( 18.034 10.412 11.016) 23.559 4.873 ( 17.061 9.850 -7.976) 21.253 5.264 ( -8.222 -4.747 9.358) 13.330 5.601 ( -6.393 -3.691 -7.237) 10.338 9.483 ( 11.831 6.831 0.918) 13.692 9.523 ( 12.505 7.220 -0.957) 14.471 17.142 ( -10.045 -5.800 1.387) 11.682 17.199 ( -10.667 -6.158 -1.379) 12.394 18.074 ( 6.059 3.498 5.178) 8.705 18.338 ( 4.494 2.595 -7.733) 9.313 ======================= Grid point 486 (59/108) ======================= q-point: ( 0.27 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( 12.580 7.263 9.952) 17.609 2.383 ( 1.960 1.131 -7.427) 7.764 2.787 ( 19.822 11.444 5.455) 23.530 3.038 ( 16.696 9.639 -6.881) 20.470 3.963 ( 2.268 1.310 4.641) 5.329 4.120 ( 0.408 0.236 -3.147) 3.182 4.291 ( 9.972 5.757 -0.021) 11.515 4.366 ( 15.926 9.195 -4.033) 18.827 4.819 ( 5.669 3.273 6.889) 9.503 5.031 ( -4.628 -2.672 -1.227) 5.483 5.472 ( 26.005 15.014 3.467) 30.227 5.702 ( 16.719 9.652 -6.108) 20.248 9.759 ( 11.419 6.593 1.496) 13.270 9.818 ( 12.366 7.140 -1.328) 14.341 16.888 ( -11.421 -6.594 0.751) 13.210 16.920 ( -12.917 -7.457 -0.784) 14.935 18.167 ( 2.002 1.156 5.102) 5.601 18.403 ( 1.312 0.758 -6.253) 6.434 ======================= Grid point 487 (60/108) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.317 ( 11.767 6.794 4.996) 14.477 2.459 ( 4.261 2.460 -1.916) 5.280 3.201 ( 15.568 8.988 4.077) 18.433 3.390 ( 13.212 7.628 -5.210) 16.122 4.010 ( 1.649 0.952 3.323) 3.830 4.119 ( -0.548 -0.317 -2.107) 2.200 4.440 ( 3.421 1.975 2.422) 4.634 4.601 ( 5.310 3.066 -5.547) 8.268 4.837 ( -0.771 -0.445 3.063) 3.189 4.936 ( -2.819 -1.628 -1.055) 3.422 6.103 ( 25.549 14.751 2.092) 29.575 6.211 ( 22.712 13.113 -2.972) 26.393 10.003 ( 9.220 5.323 2.172) 10.866 10.085 ( 10.162 5.867 -1.751) 11.864 16.612 ( -12.544 -7.242 0.350) 14.489 16.625 ( -10.994 -6.347 -0.285) 12.698 18.178 ( -0.782 -0.451 5.188) 5.266 18.408 ( -0.640 -0.370 -5.889) 5.936 ======================= Grid point 488 (61/108) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.542 ( 5.934 3.426 2.754) 7.385 2.580 ( 6.810 3.932 0.888) 7.913 3.513 ( 11.052 6.381 3.042) 13.119 3.647 ( 8.598 4.964 -3.540) 10.541 4.035 ( 0.335 0.193 1.823) 1.863 4.095 ( -1.413 -0.816 -1.166) 2.006 4.473 ( -0.014 -0.008 3.294) 3.294 4.648 ( -0.245 -0.141 -4.209) 4.219 4.848 ( 1.487 0.858 0.266) 1.737 4.901 ( -0.472 -0.273 -1.336) 1.443 6.609 ( 17.096 9.870 1.227) 19.779 6.669 ( 15.529 8.966 -1.613) 18.004 10.182 ( 5.896 3.404 2.763) 7.348 10.282 ( 6.581 3.799 -2.103) 7.884 16.348 ( -9.417 -5.437 1.406) 10.964 16.402 ( -7.861 -4.538 -1.161) 9.151 18.146 ( -1.621 -0.936 5.437) 5.750 18.383 ( -1.280 -0.739 -5.960) 6.141 ======================= Grid point 489 (62/108) ======================= q-point: ( 0.47 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.624 ( 1.757 1.014 4.023) 4.506 2.711 ( 3.142 1.814 -0.176) 3.632 3.714 ( 5.897 3.405 1.786) 7.040 3.775 ( 1.797 1.038 -1.049) 2.325 4.030 ( -0.296 -0.171 0.465) 0.578 4.062 ( -1.115 -0.643 -0.988) 1.622 4.463 ( -0.425 -0.245 3.576) 3.610 4.634 ( -0.477 -0.275 -3.472) 3.516 4.880 ( 0.921 0.532 -1.172) 1.583 4.898 ( -0.070 -0.040 -1.050) 1.053 6.883 ( 6.043 3.489 0.598) 7.004 6.915 ( 5.322 3.073 -0.937) 6.217 10.275 ( 2.018 1.165 3.109) 3.885 10.387 ( 2.268 1.309 -2.299) 3.485 16.193 ( -3.488 -2.014 2.106) 4.545 16.273 ( -2.884 -1.665 -1.720) 3.748 18.115 ( -0.766 -0.442 5.628) 5.697 18.359 ( -0.615 -0.355 -6.067) 6.108 ======================= Grid point 498 (63/108) ======================= q-point: ( 0.07 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 4.449 7.705 25.657) 27.156 1.590 ( 14.958 25.907 12.412) 32.388 2.098 ( 10.769 18.653 -12.287) 24.797 2.347 ( 3.605 6.244 -19.761) 21.035 2.517 ( 25.882 44.829 9.876) 52.697 2.960 ( 16.729 28.975 -9.587) 34.804 3.855 ( 0.922 1.598 6.359) 6.621 4.050 ( 3.636 6.298 4.126) 8.361 4.090 ( 3.234 5.601 0.488) 6.486 4.432 ( 7.593 13.152 -9.901) 18.129 5.649 ( -10.211 -17.686 12.405) 23.894 5.945 ( -8.077 -13.989 -4.773) 16.844 9.165 ( 5.223 9.046 0.500) 10.458 9.191 ( 5.286 9.156 -0.712) 10.596 17.421 ( -3.390 -5.871 0.382) 6.790 17.423 ( -3.555 -6.157 0.220) 7.113 17.831 ( 5.638 9.765 3.596) 11.835 18.099 ( 6.666 11.546 -11.186) 17.403 ======================= Grid point 499 (64/108) ======================= q-point: ( 0.13 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 7.618 8.465 19.497) 22.579 2.143 ( 16.878 25.905 8.476) 32.059 2.371 ( -0.467 -0.880 -16.118) 16.149 2.521 ( 13.127 21.145 -10.009) 26.825 3.439 ( 30.883 33.155 3.827) 45.471 3.661 ( 24.605 25.476 -6.480) 36.006 3.897 ( 1.571 2.292 6.026) 6.636 4.100 ( 1.004 1.775 -3.918) 4.417 4.340 ( 11.497 12.442 10.573) 19.969 4.725 ( 11.701 12.114 -8.598) 18.910 5.345 ( -8.350 -9.600 9.886) 16.113 5.670 ( -7.884 -9.212 -6.696) 13.852 9.389 ( 8.641 10.268 0.658) 13.436 9.419 ( 9.073 10.256 -0.762) 13.714 17.245 ( -8.174 -6.092 1.001) 10.244 17.280 ( -6.026 -8.028 -0.627) 10.057 18.014 ( 5.408 5.937 4.546) 9.228 18.274 ( 4.839 3.310 -8.380) 10.227 ======================= Grid point 500 (65/108) ======================= q-point: ( 0.20 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( 10.275 9.142 12.425) 18.534 2.365 ( 0.842 0.133 -10.023) 10.059 2.677 ( 14.551 24.344 6.039) 28.997 2.959 ( 11.642 21.456 -7.821) 25.633 3.950 ( 1.728 2.930 5.405) 6.386 4.128 ( 2.535 4.151 -3.398) 5.933 4.164 ( 16.041 14.454 -1.912) 21.677 4.186 ( 14.655 12.568 -2.471) 19.464 4.704 ( 12.817 8.820 9.184) 18.067 5.042 ( 3.841 1.476 -6.111) 7.368 5.247 ( 11.319 8.645 8.111) 16.390 5.579 ( 5.090 3.245 -7.255) 9.438 9.657 ( 9.678 10.044 1.056) 13.988 9.700 ( 10.722 9.959 -0.982) 14.666 17.017 ( -10.382 -6.499 0.939) 12.284 17.053 ( -10.326 -7.881 -0.789) 13.014 18.125 ( 3.124 0.962 4.555) 5.607 18.349 ( 3.173 -1.867 -6.248) 7.252 ======================= Grid point 501 (66/108) ======================= q-point: ( 0.27 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.187 ( 11.201 8.229 6.785) 15.467 2.411 ( 3.336 1.650 -4.128) 5.558 3.135 ( 10.777 21.816 4.465) 24.739 3.348 ( 8.539 19.921 -6.126) 22.524 4.010 ( 1.128 3.629 4.452) 5.853 4.154 ( -1.268 3.428 -2.829) 4.622 4.400 ( 4.918 4.811 1.415) 7.024 4.524 ( 8.499 6.212 -5.051) 11.676 4.835 ( 0.631 -0.904 4.422) 4.557 4.967 ( -3.281 -3.271 -0.903) 4.720 5.795 ( 26.109 15.981 2.659) 30.727 5.944 ( 21.722 13.168 -4.093) 25.729 9.916 ( 8.680 8.682 1.673) 12.390 9.979 ( 10.015 8.544 -1.355) 13.234 16.759 ( -11.562 -6.104 0.411) 13.081 16.774 ( -12.489 -6.419 -0.308) 14.046 18.147 ( 1.169 -3.462 4.591) 5.868 18.357 ( 2.278 -5.548 -5.475) 8.121 ======================= Grid point 502 (67/108) ======================= q-point: ( 0.33 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.445 ( 9.495 5.447 3.131) 11.386 2.506 ( 5.071 2.152 0.130) 5.511 3.493 ( 6.628 18.660 3.379) 20.089 3.653 ( 4.680 17.141 -4.644) 18.365 4.057 ( -0.523 4.367 3.161) 5.416 4.155 ( -3.133 4.450 -1.859) 5.751 4.476 ( 0.658 1.525 2.847) 3.296 4.643 ( 1.648 1.142 -4.915) 5.308 4.830 ( 0.875 -0.127 1.671) 1.891 4.906 ( -1.013 -1.358 -1.272) 2.119 6.365 ( 21.963 10.658 1.670) 24.470 6.444 ( 19.965 9.405 -2.113) 22.170 10.126 ( 6.174 6.654 2.322) 9.370 10.210 ( 7.430 6.392 -1.737) 9.954 16.490 ( -11.901 -4.547 0.898) 12.771 16.522 ( -10.344 -3.665 -0.680) 10.995 18.110 ( 0.780 -6.427 4.882) 8.109 18.325 ( 2.233 -7.965 -5.448) 9.905 ======================= Grid point 503 (68/108) ======================= q-point: ( 0.40 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( 3.765 0.858 3.252) 5.049 2.644 ( 6.252 1.870 0.325) 6.534 3.744 ( 2.494 14.937 2.451) 15.341 3.852 ( -0.146 13.623 -2.866) 13.922 4.072 ( -3.031 4.516 1.920) 5.768 4.138 ( -4.636 6.111 -1.420) 7.801 4.477 ( -0.941 0.330 3.408) 3.551 4.646 ( -0.791 0.035 -3.757) 3.840 4.859 ( 1.691 0.140 -0.443) 1.754 4.893 ( 0.206 -0.578 -1.165) 1.317 6.750 ( 13.054 3.862 0.862) 13.641 6.792 ( 11.906 3.046 -1.160) 12.344 10.261 ( 2.734 4.344 2.809) 5.852 10.361 ( 3.651 3.863 -2.010) 5.683 16.281 ( -8.024 -0.978 1.756) 8.272 16.347 ( -6.737 -0.750 -1.373) 6.916 18.060 ( 2.009 -7.537 5.194) 9.372 18.285 ( 3.255 -8.923 -5.599) 11.026 ======================= Grid point 504 (69/108) ======================= q-point: ( 0.47 0.07 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.621 ( 0.707 -1.224 3.973) 4.217 2.711 ( 1.029 -1.781 -0.340) 2.085 3.859 ( -4.902 8.491 1.564) 9.928 3.912 ( -6.586 11.408 -0.868) 13.202 4.061 ( -2.535 4.391 1.224) 5.215 4.126 ( -4.646 8.047 -1.832) 9.470 4.468 ( -0.355 0.614 3.599) 3.668 4.637 ( -0.292 0.506 -3.541) 3.589 4.877 ( 0.456 -0.789 -1.183) 1.494 4.891 ( 0.290 -0.503 -0.820) 1.005 6.887 ( 1.803 -3.123 0.473) 3.637 6.913 ( 1.898 -3.287 -0.772) 3.874 10.307 ( -1.155 2.000 2.990) 3.778 10.413 ( -0.715 1.238 -2.108) 2.547 16.204 ( -1.774 3.073 2.106) 4.127 16.282 ( -1.492 2.584 -1.647) 3.408 18.038 ( 4.042 -7.000 5.321) 9.677 18.267 ( 4.913 -8.509 -5.671) 11.345 ======================= Grid point 515 (70/108) ======================= q-point: ( 0.13 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( 6.586 11.407 13.353) 18.756 2.358 ( 0.003 0.006 -11.015) 11.015 2.691 ( 15.556 26.943 6.143) 31.712 2.984 ( 13.446 23.289 -8.354) 28.160 3.954 ( 2.053 3.556 5.937) 7.218 4.059 ( 14.953 25.900 -0.866) 29.919 4.114 ( 10.089 17.474 -3.221) 20.433 4.149 ( 1.733 3.002 -3.837) 5.171 4.624 ( 8.043 13.931 9.863) 18.869 4.990 ( 5.971 10.342 -8.015) 14.382 5.213 ( 0.673 1.166 9.727) 9.819 5.557 ( 0.228 0.395 -7.286) 7.300 9.624 ( 7.200 12.471 0.727) 14.419 9.654 ( 7.251 12.559 -0.689) 14.518 17.094 ( -5.585 -9.673 0.268) 11.173 17.095 ( -5.352 -9.269 0.183) 10.705 18.100 ( 1.283 2.222 3.772) 4.562 18.301 ( -0.343 -0.594 -5.928) 5.967 ======================= Grid point 516 (71/108) ======================= q-point: ( 0.20 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( 8.389 10.210 7.861) 15.375 2.381 ( 1.818 1.520 -5.549) 6.034 3.200 ( 11.478 25.699 4.486) 28.501 3.426 ( 9.553 22.865 -6.947) 25.736 4.038 ( 1.954 6.185 5.558) 8.542 4.211 ( 0.665 5.340 -3.422) 6.377 4.371 ( 5.411 7.716 0.323) 9.429 4.449 ( 8.855 10.486 -4.142) 14.336 4.798 ( 2.698 0.994 5.822) 6.494 4.980 ( -2.630 -4.275 -1.472) 5.230 5.565 ( 18.642 19.051 3.546) 26.889 5.761 ( 13.694 13.854 -5.091) 20.134 9.876 ( 7.445 11.233 1.027) 13.515 9.914 ( 8.427 10.881 -0.764) 13.784 16.876 ( -8.681 -7.656 0.603) 11.591 16.893 ( -8.143 -7.584 -0.237) 11.130 18.099 ( -0.515 -3.614 3.215) 4.864 18.258 ( 0.158 -6.926 -4.426) 8.221 ======================= Grid point 517 (72/108) ======================= q-point: ( 0.27 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.346 ( 8.498 7.122 3.887) 11.750 2.448 ( 3.631 1.950 -1.134) 4.275 3.601 ( 6.444 22.060 3.141) 23.196 3.761 ( 4.992 17.550 -5.077) 18.940 4.150 ( 0.090 12.287 4.157) 12.972 4.277 ( -1.686 9.371 -2.552) 9.858 4.483 ( 1.298 3.465 2.128) 4.269 4.618 ( 3.263 3.382 -4.772) 6.698 4.812 ( 0.768 -0.880 2.763) 2.999 4.908 ( -1.357 -2.458 -1.240) 3.069 6.093 ( 21.070 12.974 2.237) 24.845 6.197 ( 18.609 11.148 -2.672) 21.856 10.100 ( 6.002 9.204 1.589) 11.102 10.155 ( 7.452 8.565 -1.038) 11.400 16.644 ( -10.172 -4.923 0.866) 11.334 16.672 ( -9.968 -3.756 -0.515) 10.664 18.021 ( -0.627 -8.958 3.406) 9.604 18.177 ( 1.798 -12.055 -4.076) 12.852 ======================= Grid point 518 (73/108) ======================= q-point: ( 0.33 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.519 ( 4.698 1.737 2.224) 5.481 2.549 ( 6.214 2.056 0.792) 6.594 3.869 ( 2.339 15.687 1.891) 15.973 3.957 ( 2.203 9.457 -2.441) 10.012 4.273 ( -4.983 18.832 1.944) 19.577 4.343 ( -4.912 15.216 -1.630) 16.072 4.503 ( -1.296 1.584 2.932) 3.576 4.656 ( -0.225 0.398 -4.144) 4.169 4.833 ( 1.460 0.648 0.699) 1.744 4.882 ( 0.088 -0.807 -1.069) 1.343 6.523 ( 16.903 4.796 1.240) 17.614 6.579 ( 15.391 3.668 -1.429) 15.887 10.265 ( 3.362 6.841 2.155) 7.921 10.337 ( 4.728 5.960 -1.327) 7.723 16.437 ( -9.681 -0.449 1.365) 9.787 16.484 ( -8.872 0.079 -0.908) 8.919 17.917 ( 1.747 -12.472 3.955) 13.200 18.089 ( 4.215 -15.134 -4.286) 16.285 ======================= Grid point 519 (74/108) ======================= q-point: ( 0.40 0.13 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.581 ( 2.326 -0.915 3.152) 4.023 2.649 ( 3.803 -1.236 -0.118) 4.001 4.002 ( -1.384 8.941 0.987) 9.101 4.045 ( -0.387 5.010 -1.050) 5.134 4.336 ( -10.431 20.836 1.609) 23.356 4.399 ( -8.038 16.804 -1.298) 18.673 4.494 ( -2.318 3.731 2.830) 5.225 4.648 ( -0.438 -0.061 -3.893) 3.918 4.860 ( 0.624 0.572 -0.266) 0.887 4.882 ( 0.154 -0.172 -0.698) 0.736 6.762 ( 8.693 -2.685 0.535) 9.114 6.788 ( 8.020 -3.438 -0.729) 8.756 10.352 ( -0.057 4.464 2.500) 5.117 10.435 ( 0.932 3.308 -1.500) 3.749 16.314 ( -6.170 4.207 1.782) 7.678 16.376 ( -5.391 3.705 -1.208) 6.653 17.847 ( 5.434 -13.202 4.332) 14.919 18.031 ( 7.306 -15.799 -4.489) 17.976 ======================= Grid point 531 (75/108) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.305 ( 5.302 9.184 4.195) 11.404 2.425 ( 1.595 2.763 -1.670) 3.601 3.663 ( 10.949 18.964 2.777) 22.074 3.806 ( 7.667 13.280 -4.478) 15.974 4.232 ( 7.697 13.332 3.612) 15.812 4.348 ( 4.537 7.858 -2.543) 9.423 4.496 ( 2.842 4.922 1.701) 5.933 4.608 ( 3.216 5.570 -4.388) 7.786 4.794 ( -0.163 -0.283 3.298) 3.314 4.905 ( -1.650 -2.857 -1.408) 3.587 5.959 ( 10.976 19.011 2.621) 22.108 6.078 ( 9.327 16.155 -2.998) 18.894 10.097 ( 5.880 10.184 1.065) 11.808 10.130 ( 5.909 10.234 -0.526) 11.829 16.715 ( -4.509 -7.810 1.087) 9.083 16.749 ( -3.885 -6.729 -0.581) 7.792 17.981 ( -4.548 -7.878 2.030) 9.320 18.082 ( -5.711 -9.892 -2.832) 11.768 ======================= Grid point 532 (76/108) ======================= q-point: ( 0.27 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.466 ( 4.558 4.571 1.826) 6.709 2.487 ( 2.826 1.833 0.742) 3.449 3.954 ( 4.574 12.462 0.709) 13.294 3.989 ( 3.244 6.958 -0.990) 7.740 4.471 ( 0.673 4.886 0.706) 4.982 4.510 ( 3.163 16.109 -0.602) 16.427 4.602 ( 0.290 11.687 1.262) 11.758 4.690 ( -0.045 6.716 -3.183) 7.433 4.823 ( 2.204 3.507 1.192) 4.310 4.873 ( 0.261 -0.545 -0.919) 1.100 6.310 ( 12.712 8.388 1.652) 15.319 6.381 ( 11.197 6.828 -1.709) 13.226 10.278 ( 4.005 8.043 1.392) 9.092 10.317 ( 5.042 7.328 -0.537) 8.911 16.572 ( -5.843 -1.922 1.541) 6.341 16.624 ( -5.829 -0.938 -0.945) 5.980 17.795 ( -3.869 -12.941 1.977) 13.651 17.884 ( -1.137 -16.224 -2.322) 16.429 ======================= Grid point 533 (77/108) ======================= q-point: ( 0.33 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.534 ( 2.165 0.139 2.081) 3.007 2.572 ( 3.815 0.076 0.300) 3.828 4.089 ( 1.184 5.507 0.083) 5.634 4.100 ( 0.460 8.408 -0.513) 8.436 4.477 ( -0.804 -0.699 2.678) 2.882 4.620 ( 0.205 1.400 -4.058) 4.297 4.683 ( -3.086 9.949 1.849) 10.579 4.774 ( -3.934 13.163 -2.521) 13.968 4.914 ( -1.497 10.677 0.771) 10.809 4.926 ( -2.033 13.069 -0.026) 13.227 6.556 ( 10.881 -1.429 0.775) 11.002 6.590 ( 9.730 -2.494 -0.840) 10.080 10.395 ( 1.261 5.735 1.779) 6.136 10.445 ( 2.444 4.544 -0.669) 5.203 16.479 ( -6.251 4.800 1.611) 8.044 16.532 ( -6.606 4.762 -0.927) 8.196 17.619 ( 1.785 -16.436 2.696) 16.751 17.731 ( 4.794 -19.585 -2.664) 20.338 ======================= Grid point 534 (78/108) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.555 ( 0.822 -1.424 2.355) 2.872 2.606 ( 1.529 -2.648 -0.096) 3.059 4.131 ( -2.246 3.891 0.153) 4.495 4.147 ( -3.563 6.171 -0.784) 7.169 4.462 ( 0.458 -0.794 3.189) 3.318 4.619 ( 0.926 -1.605 -4.458) 4.828 4.707 ( -4.649 8.052 2.083) 9.528 4.802 ( -4.349 7.532 -2.691) 9.104 4.965 ( -8.985 15.562 0.897) 17.992 4.979 ( -8.915 15.442 -0.044) 17.831 6.649 ( 4.655 -8.062 0.271) 9.313 6.662 ( 4.918 -8.518 -0.365) 9.842 10.435 ( -2.057 3.563 1.939) 4.548 10.490 ( -1.189 2.060 -0.732) 2.488 16.450 ( -5.162 8.942 1.488) 10.432 16.496 ( -4.656 8.065 -0.751) 9.342 17.549 ( 8.917 -15.444 3.030) 18.089 17.671 ( 10.852 -18.797 -2.863) 21.893 ======================= Grid point 548 (79/108) ======================= q-point: ( 0.27 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 368 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( 0.723 1.252 1.462) 2.056 2.534 ( 1.208 2.092 0.635) 2.498 4.107 ( 2.991 5.180 0.587) 6.010 4.143 ( 4.115 7.127 -1.251) 8.324 4.479 ( -0.881 -1.525 2.410) 2.985 4.609 ( -0.701 -1.214 -4.020) 4.257 4.742 ( 1.274 2.207 2.048) 3.270 4.831 ( 0.468 0.810 -2.181) 2.373 5.049 ( 9.874 17.102 0.718) 19.761 5.064 ( 9.451 16.369 -0.048) 18.902 6.433 ( 2.221 3.847 0.966) 4.546 6.473 ( 1.403 2.431 -0.961) 2.967 10.416 ( 3.106 5.380 1.271) 6.341 10.444 ( 2.906 5.033 -0.117) 5.813 16.572 ( 1.126 1.951 1.882) 2.935 16.635 ( 1.099 1.904 -1.135) 2.474 17.517 ( -8.062 -13.963 0.943) 16.151 17.555 ( -8.704 -15.076 -0.849) 17.428 ======================= Grid point 549 (80/108) ======================= q-point: ( 0.33 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 676 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.534 ( 0.519 0.009 1.443) 1.533 2.559 ( 1.181 -1.024 0.243) 1.581 4.196 ( 0.569 5.115 0.807) 5.210 4.248 ( -0.215 5.852 -1.966) 6.177 4.444 ( -0.409 -1.838 2.694) 3.286 4.566 ( 0.234 -4.484 -3.447) 5.661 4.767 ( -0.113 1.373 1.675) 2.169 4.840 ( -0.035 0.533 -1.826) 1.902 5.312 ( -2.593 18.910 0.435) 19.092 5.319 ( -2.754 18.971 0.062) 19.170 6.479 ( 4.424 -5.450 0.296) 7.026 6.492 ( 3.529 -6.375 -0.337) 7.294 10.490 ( 0.122 3.501 1.288) 3.732 10.515 ( 0.816 2.239 0.053) 2.384 16.636 ( -2.329 10.614 1.441) 10.961 16.680 ( -3.822 9.743 -0.658) 10.487 17.275 ( 0.834 -16.903 1.410) 16.982 17.324 ( 3.628 -19.747 -0.964) 20.101 ======================= Grid point 564 (81/108) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.540 ( -0.332 -0.575 0.690) 0.958 2.540 ( 0.332 0.575 0.690) 0.958 4.284 ( -1.359 -2.354 0.100) 2.720 4.284 ( 1.359 2.354 0.100) 2.720 4.465 ( -2.234 -3.869 -0.978) 4.573 4.465 ( 2.234 3.869 -0.978) 4.573 4.780 ( -0.000 -0.000 1.468) 1.468 4.845 ( -0.000 -0.000 -1.677) 1.677 5.529 ( -0.000 -0.000 0.530) 0.530 5.540 ( -0.000 -0.000 -0.027) 0.027 6.403 ( -0.088 -0.152 -0.034) 0.179 6.403 ( 0.088 0.152 -0.034) 0.179 10.532 ( -0.314 -0.543 0.715) 0.951 10.532 ( 0.314 0.543 0.715) 0.951 16.847 ( 0.000 0.000 0.976) 0.976 16.875 ( -0.000 -0.000 -0.366) 0.366 17.011 ( -0.684 -1.184 0.412) 1.428 17.011 ( 0.684 1.184 0.412) 1.428 ======================= Grid point 723 (82/108) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( -0.000 -0.000 -20.661) 20.661 1.330 ( 0.000 -0.000 -20.661) 20.661 1.330 ( 0.000 0.000 20.661) 20.661 1.330 ( 0.000 -0.000 20.661) 20.661 2.134 ( 0.000 0.000 -31.035) 31.035 2.134 ( 0.000 0.000 31.035) 31.035 3.947 ( -0.000 -0.000 -6.226) 6.226 3.947 ( -0.000 -0.000 -6.226) 6.226 3.947 ( 0.000 0.000 6.226) 6.226 3.947 ( 0.000 -0.000 6.226) 6.226 6.328 ( 0.000 -0.000 -1.115) 1.115 6.328 ( -0.000 -0.000 1.115) 1.115 8.980 ( 0.000 0.000 -0.635) 0.635 8.980 ( 0.000 -0.000 0.635) 0.635 17.551 ( 0.000 -0.000 -0.232) 0.232 17.551 ( 0.000 -0.000 -0.232) 0.232 17.551 ( -0.000 0.000 0.232) 0.232 17.551 ( -0.000 0.000 0.232) 0.232 ======================= Grid point 725 (83/108) ======================= q-point: ( 0.07 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 14.812 8.552 -17.709) 24.620 1.518 ( 14.812 8.552 17.709) 24.620 1.726 ( 21.834 12.606 -19.320) 31.763 1.726 ( 21.834 12.606 19.320) 31.763 2.256 ( 15.711 9.071 -24.806) 30.732 2.256 ( 15.711 9.071 24.806) 30.732 3.955 ( 0.744 0.430 -6.155) 6.215 3.955 ( 0.744 0.430 6.155) 6.215 4.061 ( 9.065 5.234 -8.057) 13.209 4.061 ( 9.065 5.234 8.057) 13.209 6.116 ( -15.519 -8.960 -3.799) 18.318 6.116 ( -15.519 -8.960 3.799) 18.318 9.049 ( 5.728 3.307 -0.676) 6.648 9.049 ( 5.728 3.307 0.676) 6.648 17.508 ( -3.700 -2.136 -1.044) 4.398 17.508 ( -3.700 -2.136 1.044) 4.398 17.721 ( 12.065 6.966 -4.324) 14.587 17.721 ( 12.065 6.966 4.324) 14.587 ======================= Grid point 727 (84/108) ======================= q-point: ( 0.13 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 20.764 11.988 -12.938) 27.244 1.950 ( 20.764 11.988 12.938) 27.244 1.975 ( 4.332 2.501 -22.903) 23.443 1.975 ( 4.332 2.501 22.903) 23.443 2.991 ( 39.054 22.548 -10.454) 46.292 2.991 ( 39.054 22.548 10.454) 46.292 3.980 ( 1.322 0.763 -5.881) 6.076 3.980 ( 1.322 0.763 5.881) 6.076 4.332 ( 13.575 7.837 -10.208) 18.706 4.332 ( 13.575 7.837 10.208) 18.706 5.731 ( -15.596 -9.004 -8.078) 19.738 5.731 ( -15.596 -9.004 8.078) 19.738 9.237 ( 10.091 5.826 -0.792) 11.679 9.237 ( 10.091 5.826 0.792) 11.679 17.379 ( -7.295 -4.212 -1.647) 8.583 17.379 ( -7.295 -4.212 1.647) 8.583 18.002 ( 10.575 6.106 -7.606) 14.386 18.002 ( 10.575 6.106 7.606) 14.386 ======================= Grid point 729 (85/108) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.073 ( 4.953 2.859 -16.988) 17.925 2.073 ( 4.953 2.859 16.988) 17.925 2.444 ( 20.871 12.050 -9.343) 25.847 2.444 ( 20.871 12.050 9.343) 25.847 3.826 ( 29.335 16.937 -4.074) 34.117 3.826 ( 29.335 16.937 4.074) 34.117 4.015 ( 1.556 0.898 -5.278) 5.575 4.015 ( 1.556 0.898 5.278) 5.575 4.696 ( 17.321 10.000 -10.513) 22.595 4.696 ( 17.321 10.000 10.513) 22.595 5.443 ( -7.473 -4.314 -9.194) 12.609 5.443 ( -7.473 -4.314 9.194) 12.609 9.503 ( 12.207 7.048 -1.094) 14.138 9.503 ( 12.207 7.048 1.094) 14.138 17.171 ( -10.379 -5.992 -1.598) 12.091 17.171 ( -10.379 -5.992 1.598) 12.091 18.192 ( 5.769 3.331 -7.245) 9.842 18.192 ( 5.769 3.331 7.245) 9.842 ======================= Grid point 731 (86/108) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( 7.327 4.230 -9.807) 12.952 2.218 ( 7.327 4.230 9.807) 12.952 2.905 ( 18.292 10.561 -6.895) 22.219 2.905 ( 18.292 10.561 6.895) 22.219 4.049 ( 1.291 0.746 -4.270) 4.523 4.049 ( 1.291 0.746 4.270) 4.523 4.308 ( 13.050 7.535 -1.946) 15.194 4.308 ( 13.050 7.535 1.946) 15.194 4.951 ( 0.518 0.299 -6.425) 6.453 4.951 ( 0.518 0.299 6.425) 6.453 5.576 ( 20.946 12.093 -6.757) 25.113 5.576 ( 20.946 12.093 6.757) 25.113 9.789 ( 11.945 6.896 -1.628) 13.889 9.789 ( 11.945 6.896 1.628) 13.889 16.904 ( -12.162 -7.022 -0.887) 14.072 16.904 ( -12.162 -7.022 0.887) 14.072 18.279 ( 1.823 1.053 -6.529) 6.860 18.279 ( 1.823 1.053 6.529) 6.860 ======================= Grid point 733 (87/108) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.404 ( 8.171 4.718 -3.909) 10.213 2.404 ( 8.171 4.718 3.909) 10.213 3.290 ( 14.485 8.363 -5.166) 17.506 3.290 ( 14.485 8.363 5.166) 17.506 4.071 ( 0.469 0.271 -2.940) 2.990 4.071 ( 0.469 0.271 2.940) 2.990 4.504 ( 4.647 2.683 -4.416) 6.950 4.504 ( 4.647 2.683 4.416) 6.950 4.897 ( -2.440 -1.409 -2.923) 4.060 4.897 ( -2.440 -1.409 2.923) 4.060 6.153 ( 24.359 14.063 -3.044) 28.291 6.153 ( 24.359 14.063 3.044) 28.291 10.046 ( 9.748 5.628 -2.252) 11.479 10.046 ( 9.748 5.628 2.252) 11.479 16.619 ( -11.734 -6.775 -0.366) 13.555 16.619 ( -11.734 -6.775 0.366) 13.555 18.289 ( -0.654 -0.378 -6.393) 6.437 18.289 ( -0.654 -0.378 6.393) 6.437 ======================= Grid point 735 (88/108) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.580 ( 6.458 3.729 -1.040) 7.529 2.580 ( 6.458 3.729 1.040) 7.529 3.578 ( 10.013 5.781 -3.702) 12.140 3.578 ( 10.013 5.781 3.702) 12.140 4.068 ( -0.710 -0.410 -1.634) 1.828 4.068 ( -0.710 -0.410 1.634) 1.828 4.554 ( 0.260 0.150 -5.063) 5.072 4.554 ( 0.260 0.150 5.063) 5.072 4.871 ( 0.041 0.024 -1.697) 1.698 4.871 ( 0.041 0.024 1.697) 1.698 6.637 ( 16.345 9.437 -1.660) 18.947 6.637 ( 16.345 9.437 1.660) 18.947 10.235 ( 6.285 3.628 -2.787) 7.774 10.235 ( 6.285 3.628 2.787) 7.774 16.376 ( -8.598 -4.964 -1.482) 10.038 16.376 ( -8.598 -4.964 1.482) 10.038 18.262 ( -1.423 -0.821 -6.579) 6.781 18.262 ( -1.423 -0.821 6.579) 6.781 ======================= Grid point 737 (89/108) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.688 ( 2.465 1.423 -2.408) 3.729 2.688 ( 2.465 1.423 2.408) 3.729 3.748 ( 4.159 2.401 -1.710) 5.098 3.748 ( 4.159 2.401 1.710) 5.098 4.043 ( -1.010 -0.583 -0.900) 1.474 4.043 ( -1.010 -0.583 0.900) 1.474 4.547 ( -0.361 -0.208 -5.044) 5.061 4.547 ( -0.361 -0.208 5.044) 5.061 4.879 ( 0.331 0.191 -0.776) 0.865 4.879 ( 0.331 0.191 0.776) 0.865 6.897 ( 5.683 3.281 -0.894) 6.623 6.897 ( 5.683 3.281 0.894) 6.623 10.335 ( 2.161 1.248 -3.095) 3.975 10.335 ( 2.161 1.248 3.095) 3.975 16.235 ( -3.168 -1.829 -2.208) 4.273 16.235 ( -3.168 -1.829 2.208) 4.273 18.235 ( -0.680 -0.393 -6.751) 6.797 18.235 ( -0.680 -0.393 6.751) 6.797 ======================= Grid point 755 (90/108) ======================= q-point: ( 0.07 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 12.447 21.559 -13.731) 28.429 1.843 ( 12.447 21.559 13.731) 28.429 1.940 ( 3.421 5.925 -23.102) 24.093 1.940 ( 3.421 5.925 23.102) 24.093 2.738 ( 21.196 36.713 -12.736) 44.264 2.738 ( 21.196 36.713 12.736) 44.264 3.974 ( 0.784 1.359 -5.922) 6.126 3.974 ( 0.784 1.359 5.922) 6.126 4.248 ( 7.135 12.357 -9.710) 17.260 4.248 ( 7.135 12.357 9.710) 17.260 5.832 ( -9.558 -16.554 -7.434) 20.510 5.832 ( -9.558 -16.554 7.434) 20.510 9.177 ( 5.267 9.122 -0.726) 10.558 9.177 ( 5.267 9.122 0.726) 10.558 17.425 ( -3.482 -6.032 -0.010) 6.965 17.425 ( -3.482 -6.032 0.010) 6.965 17.928 ( 6.543 11.333 -6.952) 14.819 17.928 ( 6.543 11.333 6.952) 14.819 ======================= Grid point 757 (91/108) ======================= q-point: ( 0.13 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( 3.312 3.414 -19.406) 19.981 2.031 ( 3.312 3.414 19.406) 19.981 2.324 ( 14.948 23.312 -10.366) 29.569 2.324 ( 14.948 23.312 10.366) 29.569 3.537 ( 27.171 28.808 -6.236) 40.088 3.537 ( 27.171 28.808 6.236) 40.088 4.009 ( 1.137 2.056 -5.578) 6.053 4.009 ( 1.137 2.056 5.578) 6.053 4.544 ( 12.171 12.697 -10.506) 20.487 4.544 ( 12.171 12.697 10.506) 20.487 5.523 ( -8.712 -10.058 -8.756) 15.929 5.523 ( -8.712 -10.058 8.756) 15.929 9.404 ( 8.883 10.289 -0.837) 13.619 9.404 ( 8.883 10.289 0.837) 13.619 17.265 ( -7.219 -6.999 -0.958) 10.100 17.265 ( -7.219 -6.999 0.958) 10.100 18.124 ( 5.721 5.118 -7.077) 10.441 18.124 ( 5.721 5.118 7.077) 10.441 ======================= Grid point 759 (92/108) ======================= q-point: ( 0.20 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( 5.542 4.546 -12.591) 14.488 2.148 ( 5.542 4.546 12.591) 14.488 2.809 ( 13.178 22.759 -7.711) 27.406 2.809 ( 13.178 22.759 7.711) 27.406 4.049 ( 1.101 2.941 -4.870) 5.794 4.049 ( 1.101 2.941 4.870) 5.794 4.153 ( 16.290 14.171 -0.749) 21.604 4.153 ( 16.290 14.171 0.749) 21.604 4.885 ( 9.708 6.212 -9.485) 14.927 4.885 ( 9.708 6.212 9.485) 14.927 5.421 ( 6.440 4.588 -9.231) 12.155 5.421 ( 6.440 4.588 9.231) 12.155 9.679 ( 10.242 10.039 -1.181) 14.390 9.679 ( 10.242 10.039 1.181) 14.390 17.036 ( -10.431 -7.130 -1.007) 12.675 17.036 ( -10.431 -7.130 1.007) 12.675 18.228 ( 3.437 -0.297 -6.185) 7.082 18.228 ( 3.437 -0.297 6.185) 7.082 ======================= Grid point 761 (93/108) ======================= q-point: ( 0.27 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( 7.427 4.980 -6.175) 10.867 2.313 ( 7.427 4.980 6.175) 10.867 3.233 ( 9.805 20.746 -5.815) 23.672 3.233 ( 9.805 20.746 5.815) 23.672 4.090 ( -0.175 3.605 -3.895) 5.310 4.090 ( -0.175 3.605 3.895) 5.310 4.443 ( 6.882 5.674 -3.302) 9.511 4.443 ( 6.882 5.674 3.302) 9.511 4.918 ( -1.999 -2.645 -3.921) 5.135 4.918 ( -1.999 -2.645 3.921) 5.135 5.863 ( 24.205 14.895 -4.242) 28.735 5.863 ( 24.205 14.895 4.242) 28.735 9.949 ( 9.398 8.661 -1.741) 12.899 9.949 ( 9.398 8.661 1.741) 12.899 16.767 ( -12.044 -6.206 -0.414) 13.555 16.767 ( -12.044 -6.206 0.414) 13.555 18.247 ( 1.833 -4.453 -5.809) 7.546 18.247 ( 1.833 -4.453 5.809) 7.546 ======================= Grid point 763 (94/108) ======================= q-point: ( 0.33 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( 7.437 3.797 -1.677) 8.517 2.492 ( 7.437 3.797 1.677) 8.517 3.567 ( 5.874 17.808 -4.365) 19.253 3.567 ( 5.874 17.808 4.365) 19.253 4.112 ( -2.005 4.467 -2.622) 5.554 4.112 ( -2.005 4.467 2.622) 5.554 4.548 ( 1.526 1.583 -4.677) 5.168 4.548 ( 1.526 1.583 4.677) 5.168 4.870 ( -0.608 -1.054 -2.258) 2.565 4.870 ( -0.608 -1.054 2.258) 2.565 6.402 ( 21.021 10.117 -2.224) 23.435 6.402 ( 21.021 10.117 2.224) 23.435 10.171 ( 6.847 6.576 -2.326) 9.775 10.171 ( 6.847 6.576 2.326) 9.775 16.507 ( -11.105 -4.052 -0.910) 11.856 16.507 ( -11.105 -4.052 0.910) 11.856 18.215 ( 1.546 -7.152 -5.964) 9.440 18.215 ( 1.546 -7.152 5.964) 9.440 ======================= Grid point 765 (95/108) ======================= q-point: ( 0.40 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.632 ( 5.101 1.281 -1.676) 5.520 2.632 ( 5.101 1.281 1.676) 5.520 3.796 ( 1.543 14.209 -2.957) 14.595 3.796 ( 1.543 14.209 2.957) 14.595 4.107 ( -4.167 5.334 -1.795) 7.003 4.107 ( -4.167 5.334 1.795) 7.003 4.557 ( -0.621 0.243 -4.935) 4.980 4.557 ( -0.621 0.243 4.935) 4.980 4.869 ( 0.657 -0.218 -1.174) 1.363 4.869 ( 0.657 -0.218 1.174) 1.363 6.770 ( 12.471 3.480 -1.177) 13.001 6.770 ( 12.471 3.480 1.177) 13.001 10.315 ( 3.214 4.149 -2.758) 5.929 10.315 ( 3.214 4.149 2.758) 5.929 16.316 ( -7.365 -0.819 -1.806) 7.627 16.316 ( -7.365 -0.819 1.806) 7.627 18.171 ( 2.637 -8.183 -6.231) 10.618 18.171 ( 2.637 -8.183 6.231) 10.618 ======================= Grid point 767 (96/108) ======================= q-point: ( 0.47 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.685 ( 0.934 -1.618 -2.476) 3.101 2.685 ( 0.934 -1.618 2.476) 3.101 3.889 ( -5.451 9.441 -1.489) 11.003 3.889 ( -5.451 9.441 1.489) 11.003 4.090 ( -3.847 6.663 -1.815) 7.905 4.090 ( -3.847 6.663 1.815) 7.905 4.551 ( -0.283 0.491 -4.970) 5.002 4.551 ( -0.283 0.491 4.970) 5.002 4.875 ( 0.284 -0.492 -0.681) 0.887 4.875 ( 0.284 -0.492 0.681) 0.887 6.898 ( 1.839 -3.185 -0.724) 3.749 6.898 ( 1.839 -3.185 0.724) 3.749 10.365 ( -0.950 1.645 -2.916) 3.480 10.365 ( -0.950 1.645 2.916) 3.480 16.246 ( -1.648 2.855 -2.166) 3.945 16.246 ( -1.648 2.855 2.166) 3.945 18.151 ( 4.455 -7.716 -6.346) 10.938 18.151 ( 4.455 -7.716 6.346) 10.938 ======================= Grid point 789 (97/108) ======================= q-point: ( 0.13 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.121 ( 3.223 5.582 -13.624) 15.071 2.121 ( 3.223 5.582 13.624) 15.071 2.827 ( 14.441 25.013 -7.990) 29.967 2.827 ( 14.441 25.013 7.990) 29.967 4.061 ( 3.870 6.703 -4.661) 9.035 4.061 ( 3.870 6.703 4.661) 9.035 4.067 ( 10.481 18.154 -2.220) 21.080 4.067 ( 10.481 18.154 2.220) 21.080 4.816 ( 6.886 11.927 -10.079) 17.067 4.816 ( 6.886 11.927 10.079) 17.067 5.397 ( 0.390 0.675 -9.409) 9.441 5.397 ( 0.390 0.675 9.409) 9.441 9.639 ( 7.253 12.562 -0.826) 14.529 9.639 ( 7.253 12.562 0.826) 14.529 17.097 ( -5.476 -9.484 -0.010) 10.951 17.097 ( -5.476 -9.484 0.010) 10.951 18.189 ( 0.655 1.134 -5.532) 5.685 18.189 ( 0.655 1.134 5.532) 5.685 ======================= Grid point 791 (98/108) ======================= q-point: ( 0.20 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( 5.187 5.907 -7.574) 10.916 2.255 ( 5.187 5.907 7.574) 10.916 3.301 ( 10.597 24.173 -6.110) 27.092 3.301 ( 10.597 24.173 6.110) 27.092 4.135 ( 1.244 5.792 -4.641) 7.526 4.135 ( 1.244 5.792 4.641) 7.526 4.391 ( 7.279 9.294 -1.994) 11.972 4.391 ( 7.279 9.294 1.994) 11.972 4.910 ( -0.293 -2.150 -5.412) 5.831 4.910 ( -0.293 -2.150 5.412) 5.831 5.657 ( 16.181 16.657 -5.646) 23.899 5.657 ( 16.181 16.657 5.646) 23.899 9.896 ( 7.980 11.117 -1.033) 13.724 9.896 ( 7.980 11.117 1.033) 13.724 16.886 ( -8.462 -7.573 -0.475) 11.366 16.886 ( -8.462 -7.573 0.475) 11.366 18.172 ( -0.034 -5.167 -4.412) 6.795 18.172 ( -0.034 -5.167 4.412) 6.795 ======================= Grid point 793 (99/108) ======================= q-point: ( 0.27 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( 6.192 4.536 -2.825) 8.179 2.411 ( 6.192 4.536 2.825) 8.179 3.672 ( 5.875 20.080 -4.320) 21.363 3.672 ( 5.875 20.080 4.320) 21.363 4.221 ( -0.875 10.457 -3.378) 11.024 4.221 ( -0.875 10.457 3.378) 11.024 4.537 ( 2.464 3.719 -3.661) 5.771 4.537 ( 2.464 3.719 3.661) 5.771 4.867 ( -0.693 -2.056 -2.805) 3.546 4.867 ( -0.693 -2.056 2.805) 3.546 6.143 ( 19.909 12.218 -2.911) 23.540 6.143 ( 19.909 12.218 2.911) 23.540 10.130 ( 6.774 8.955 -1.507) 11.329 10.130 ( 6.774 8.955 1.507) 11.329 16.660 ( -10.093 -4.272 -0.787) 10.988 16.660 ( -10.093 -4.272 0.787) 10.988 18.095 ( 0.674 -10.441 -4.326) 11.322 18.095 ( 0.674 -10.441 4.326) 11.322 ======================= Grid point 795 (100/108) ======================= q-point: ( 0.33 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.550 ( 5.559 1.776 -0.809) 5.892 2.550 ( 5.559 1.776 0.809) 5.892 3.910 ( 2.331 12.990 -2.423) 13.418 3.910 ( 2.331 12.990 2.423) 13.418 4.310 ( -4.944 16.576 -1.898) 17.402 4.310 ( -4.944 16.576 1.898) 17.402 4.572 ( -0.540 1.054 -4.326) 4.485 4.572 ( -0.540 1.054 4.326) 4.485 4.857 ( 0.478 -0.117 -1.516) 1.594 4.857 ( 0.478 -0.117 1.516) 1.594 6.550 ( 16.134 4.278 -1.553) 16.763 6.550 ( 16.134 4.278 1.553) 16.763 10.305 ( 4.076 6.471 -1.992) 7.903 10.305 ( 4.076 6.471 1.992) 7.903 16.463 ( -9.273 -0.121 -1.309) 9.366 16.463 ( -9.273 -0.121 1.309) 9.366 18.001 ( 3.012 -13.725 -4.760) 14.836 18.001 ( 3.012 -13.725 4.760) 14.836 ======================= Grid point 797 (101/108) ======================= q-point: ( 0.40 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.631 ( 3.165 -1.261 -1.878) 3.891 2.631 ( 3.165 -1.261 1.878) 3.891 4.023 ( -0.859 6.964 -1.211) 7.120 4.023 ( -0.859 6.964 1.211) 7.120 4.369 ( -9.623 19.797 -1.749) 22.081 4.369 ( -9.623 19.797 1.749) 22.081 4.564 ( -0.819 0.655 -4.434) 4.556 4.564 ( -0.819 0.655 4.434) 4.556 4.867 ( 0.189 0.448 -0.765) 0.906 4.867 ( 0.189 0.448 0.765) 0.906 6.774 ( 8.335 -3.034 -0.733) 8.900 6.774 ( 8.335 -3.034 0.733) 8.900 10.399 ( 0.433 3.942 -2.285) 4.577 10.399 ( 0.433 3.942 2.285) 4.577 16.348 ( -5.788 4.006 -1.728) 7.248 16.348 ( -5.788 4.006 1.728) 7.248 17.938 ( 6.351 -14.422 -5.094) 16.562 17.938 ( 6.351 -14.422 5.094) 16.562 ======================= Grid point 821 (102/108) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.378 ( 3.478 6.023 -3.300) 7.698 2.378 ( 3.478 6.023 3.300) 7.698 3.726 ( 9.601 16.629 -3.868) 19.587 3.726 ( 9.601 16.629 3.868) 19.587 4.295 ( 5.807 10.059 -3.057) 12.010 4.295 ( 5.807 10.059 3.057) 12.010 4.538 ( 3.202 5.545 -2.916) 7.036 4.538 ( 3.202 5.545 2.916) 7.036 4.859 ( -1.190 -2.061 -3.244) 4.023 4.859 ( -1.190 -2.061 3.244) 4.023 6.017 ( 10.245 17.744 -3.347) 20.761 6.017 ( 10.245 17.744 3.347) 20.761 10.116 ( 5.940 10.288 -0.915) 11.915 10.116 ( 5.940 10.288 0.915) 11.915 16.734 ( -4.181 -7.242 -0.949) 8.416 16.734 ( -4.181 -7.242 0.949) 8.416 18.027 ( -5.065 -8.772 -2.813) 10.513 18.027 ( -5.065 -8.772 2.813) 10.513 ======================= Grid point 823 (103/108) ======================= q-point: ( 0.27 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.490 ( 3.715 3.109 -0.584) 4.880 2.490 ( 3.715 3.109 0.584) 4.880 3.970 ( 3.949 9.778 -0.976) 10.590 3.970 ( 3.949 9.778 0.976) 10.590 4.491 ( 2.163 9.673 -1.247) 9.990 4.491 ( 2.163 9.673 1.247) 9.990 4.637 ( -0.061 10.164 -2.373) 10.438 4.637 ( -0.061 10.164 2.373) 10.438 4.849 ( 1.130 1.258 -1.460) 2.234 4.849 ( 1.130 1.258 1.460) 2.234 6.345 ( 11.950 7.652 -1.954) 14.324 6.345 ( 11.950 7.652 1.954) 14.324 10.302 ( 4.566 7.768 -1.104) 9.078 10.302 ( 4.566 7.768 1.104) 9.078 16.601 ( -5.843 -1.375 -1.427) 6.170 16.601 ( -5.843 -1.375 1.427) 6.170 17.838 ( -2.427 -14.481 -2.486) 14.892 17.838 ( -2.427 -14.481 2.486) 14.892 ======================= Grid point 825 (104/108) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.565 ( 3.038 -0.084 -1.030) 3.209 2.565 ( 3.038 -0.084 1.030) 3.209 4.093 ( 0.837 6.780 -0.302) 6.839 4.093 ( 0.837 6.780 0.302) 6.839 4.541 ( -0.086 -0.110 -3.945) 3.947 4.541 ( -0.086 -0.110 3.945) 3.947 4.726 ( -3.581 11.717 -2.529) 12.510 4.726 ( -3.581 11.717 2.529) 12.510 4.924 ( -1.906 12.390 -0.247) 12.538 4.924 ( -1.906 12.390 0.247) 12.538 6.573 ( 10.281 -1.943 -0.935) 10.505 6.573 ( 10.281 -1.943 0.935) 10.505 10.426 ( 1.868 5.210 -1.398) 5.708 10.426 ( 1.868 5.210 1.398) 5.708 16.509 ( -6.430 4.828 -1.462) 8.173 16.509 ( -6.430 4.828 1.462) 8.173 17.675 ( 3.309 -17.905 -3.097) 18.470 17.675 ( 3.309 -17.905 3.097) 18.470 ======================= Grid point 827 (105/108) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.592 ( 1.288 -2.230 -1.407) 2.935 2.592 ( 1.288 -2.230 1.407) 2.935 4.136 ( -2.805 4.859 -0.391) 5.624 4.136 ( -2.805 4.859 0.391) 5.624 4.534 ( 0.658 -1.140 -4.335) 4.531 4.534 ( 0.658 -1.140 4.335) 4.531 4.751 ( -4.580 7.932 -2.583) 9.517 4.751 ( -4.580 7.932 2.583) 9.517 4.977 ( -8.952 15.505 -0.309) 17.906 4.977 ( -8.952 15.505 0.309) 17.906 6.655 ( 4.774 -8.269 -0.365) 9.555 6.655 ( 4.774 -8.269 0.365) 9.555 10.469 ( -1.650 2.859 -1.524) 3.636 10.469 ( -1.650 2.859 1.524) 3.636 16.477 ( -4.927 8.533 -1.298) 9.939 16.477 ( -4.927 8.533 1.298) 9.939 17.611 ( 9.836 -17.037 -3.405) 19.965 17.611 ( 9.836 -17.037 3.405) 19.965 ======================= Grid point 855 (106/108) ======================= q-point: ( 0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.536 ( 0.889 1.540 -0.495) 1.846 2.536 ( 0.889 1.540 0.495) 1.846 4.122 ( 3.463 5.997 -0.981) 6.994 4.122 ( 3.463 5.997 0.981) 6.994 4.536 ( -0.652 -1.129 -3.544) 3.776 4.536 ( -0.652 -1.129 3.544) 3.776 4.786 ( 0.932 1.614 -2.488) 3.108 4.786 ( 0.932 1.614 2.488) 3.108 5.060 ( 9.580 16.593 -0.399) 19.164 5.060 ( 9.580 16.593 0.399) 19.164 6.453 ( 1.809 3.133 -1.116) 3.786 6.453 ( 1.809 3.133 1.116) 3.786 10.436 ( 3.045 5.273 -0.792) 6.140 10.436 ( 3.045 5.273 0.792) 6.140 16.607 ( 1.124 1.948 -1.736) 2.841 16.607 ( 1.124 1.948 1.736) 2.841 17.536 ( -8.316 -14.404 -1.036) 16.664 17.536 ( -8.316 -14.404 1.036) 16.664 ======================= Grid point 857 (107/108) ======================= q-point: ( 0.33 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.555 ( 0.862 -0.654 -0.692) 1.284 2.555 ( 0.862 -0.654 0.692) 1.284 4.216 ( 0.192 5.418 -1.358) 5.589 4.216 ( 0.192 5.418 1.358) 5.589 4.500 ( -0.084 -3.024 -3.301) 4.477 4.500 ( -0.084 -3.024 3.301) 4.477 4.803 ( -0.089 0.943 -2.005) 2.217 4.803 ( -0.089 0.943 2.005) 2.217 5.318 ( -2.669 18.923 -0.186) 19.111 5.318 ( -2.669 18.923 0.186) 19.111 6.485 ( 3.968 -5.917 -0.367) 7.133 6.485 ( 3.968 -5.917 0.367) 7.133 10.509 ( 0.473 2.914 -0.704) 3.035 10.509 ( 0.473 2.914 0.704) 3.035 16.662 ( -3.067 10.176 -1.211) 10.697 16.662 ( -3.067 10.176 1.211) 10.697 17.302 ( 2.227 -18.222 -1.374) 18.408 17.302 ( 2.227 -18.222 1.374) 18.408 ======================= Grid point 887 (108/108) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.547 ( -0.000 -0.000 0.000) 0.000 2.547 ( -0.000 -0.000 0.000) 0.000 4.285 ( -0.000 -0.000 0.000) 0.000 4.285 ( 0.000 0.000 -0.000) 0.000 4.455 ( -0.000 -0.000 0.000) 0.000 4.455 ( -0.000 -0.000 0.000) 0.000 4.811 ( -0.000 -0.000 -1.787) 1.787 4.811 ( -0.000 -0.000 1.787) 1.787 5.537 ( -0.000 -0.000 -0.298) 0.298 5.537 ( -0.000 -0.000 0.298) 0.298 6.403 ( -0.000 -0.000 -0.000) 0.000 6.403 ( -0.000 -0.000 0.000) 0.000 10.539 ( -0.000 -0.000 0.000) 0.000 10.539 ( -0.000 -0.000 0.000) 0.000 16.864 ( 0.000 0.000 -0.776) 0.776 16.864 ( -0.000 -0.000 0.776) 0.776 17.016 ( -0.000 -0.000 -0.000) 0.000 17.016 ( -0.000 -0.000 0.000) 0.000 =================== 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 3/24300 10.0 3707.518 3707.518 2073.691 0.000 0.000 -0.000 3/24300 20.0 705.431 705.431 396.175 0.000 -0.000 -0.000 3/24300 30.0 231.139 231.139 109.385 0.000 -0.000 -0.000 3/24300 40.0 127.634 127.634 47.959 0.000 -0.000 -0.000 3/24300 50.0 91.186 91.186 28.488 0.000 -0.000 -0.000 3/24300 60.0 72.941 72.941 21.166 0.000 -0.000 -0.000 3/24300 70.0 61.693 61.693 22.620 0.000 -0.000 -0.000 3/24300 80.0 53.920 53.920 37.901 0.000 -0.000 -0.000 3/24300 90.0 48.220 48.220 75.418 0.000 -0.000 -0.000 3/24300 100.0 43.920 43.920 143.223 0.000 -0.000 -0.000 3/24300 110.0 40.631 40.631 246.528 0.000 -0.000 -0.000 3/24300 120.0 38.096 38.096 386.822 0.000 -0.000 -0.000 3/24300 130.0 36.127 36.127 562.221 0.000 -0.000 -0.000 3/24300 140.0 34.583 34.583 768.418 0.000 -0.000 -0.000 3/24300 150.0 33.355 33.355 999.751 0.000 -0.000 -0.000 3/24300 160.0 32.358 32.358 1250.093 0.000 -0.000 -0.000 3/24300 170.0 31.529 31.529 1513.494 0.000 -0.000 -0.000 3/24300 180.0 30.821 30.821 1784.566 0.000 -0.000 -0.000 3/24300 190.0 30.199 30.199 2058.677 0.000 -0.000 -0.000 3/24300 200.0 29.636 29.636 2332.010 0.000 -0.000 -0.000 3/24300 210.0 29.115 29.115 2601.532 0.000 -0.000 -0.000 3/24300 220.0 28.623 28.623 2864.918 -0.000 0.000 -0.000 3/24300 230.0 28.151 28.151 3120.456 -0.000 0.000 -0.000 3/24300 240.0 27.692 27.692 3366.945 -0.000 0.000 -0.000 3/24300 250.0 27.244 27.244 3603.600 -0.000 0.000 -0.000 3/24300 260.0 26.803 26.803 3829.968 -0.000 0.000 -0.000 3/24300 270.0 26.369 26.369 4045.856 -0.000 0.000 -0.000 3/24300 280.0 25.939 25.939 4251.267 -0.000 0.000 -0.000 3/24300 290.0 25.515 25.515 4446.352 -0.000 0.000 -0.000 3/24300 300.0 25.097 25.097 4631.370 -0.000 0.000 -0.000 3/24300 310.0 24.683 24.683 4806.656 -0.000 0.000 -0.000 3/24300 320.0 24.275 24.275 4972.595 -0.000 0.000 -0.000 3/24300 330.0 23.874 23.874 5129.602 -0.000 0.000 -0.000 3/24300 340.0 23.478 23.478 5278.111 -0.000 0.000 -0.000 3/24300 350.0 23.090 23.090 5418.559 -0.000 0.000 -0.000 3/24300 360.0 22.708 22.708 5551.381 -0.000 0.000 -0.000 3/24300 370.0 22.333 22.333 5677.004 -0.000 0.000 -0.000 3/24300 380.0 21.965 21.965 5795.840 -0.000 0.000 -0.000 3/24300 390.0 21.605 21.605 5908.287 -0.000 0.000 -0.000 3/24300 400.0 21.253 21.253 6014.724 -0.000 0.000 -0.000 3/24300 410.0 20.908 20.908 6115.512 -0.000 0.000 -0.000 3/24300 420.0 20.570 20.570 6210.991 -0.000 0.000 -0.000 3/24300 430.0 20.240 20.240 6301.484 -0.000 0.000 -0.000 3/24300 440.0 19.918 19.918 6387.295 -0.000 0.000 -0.000 3/24300 450.0 19.603 19.603 6468.707 -0.000 0.000 -0.000 3/24300 460.0 19.296 19.296 6545.987 -0.000 0.000 -0.000 3/24300 470.0 18.996 18.996 6619.387 -0.000 0.000 -0.000 3/24300 480.0 18.703 18.703 6689.140 -0.000 0.000 -0.000 3/24300 490.0 18.417 18.417 6755.464 -0.000 0.000 -0.000 3/24300 500.0 18.138 18.138 6818.565 -0.000 0.000 -0.000 3/24300 510.0 17.866 17.866 6878.634 -0.000 0.000 -0.000 3/24300 520.0 17.600 17.600 6935.849 -0.000 0.000 -0.000 3/24300 530.0 17.341 17.341 6990.377 -0.000 0.000 -0.000 3/24300 540.0 17.088 17.088 7042.374 -0.000 0.000 -0.000 3/24300 550.0 16.841 16.841 7091.985 -0.000 0.000 -0.000 3/24300 560.0 16.600 16.600 7139.346 -0.000 0.000 -0.000 3/24300 570.0 16.365 16.365 7184.585 -0.000 0.000 -0.000 3/24300 580.0 16.136 16.136 7227.821 -0.000 0.000 -0.000 3/24300 590.0 15.912 15.912 7269.164 -0.000 0.000 -0.000 3/24300 600.0 15.694 15.694 7308.719 -0.000 0.000 -0.000 3/24300 610.0 15.481 15.481 7346.583 -0.000 0.000 -0.000 3/24300 620.0 15.273 15.273 7382.846 -0.000 0.000 -0.000 3/24300 630.0 15.069 15.069 7417.596 -0.000 0.000 -0.000 3/24300 640.0 14.871 14.871 7450.911 -0.000 0.000 -0.000 3/24300 650.0 14.677 14.677 7482.866 -0.000 0.000 -0.000 3/24300 660.0 14.488 14.488 7513.533 -0.000 0.000 -0.000 3/24300 670.0 14.303 14.303 7542.976 -0.000 0.000 -0.000 3/24300 680.0 14.122 14.122 7571.259 -0.000 0.000 -0.000 3/24300 690.0 13.945 13.945 7598.440 -0.000 0.000 -0.000 3/24300 700.0 13.772 13.772 7624.572 -0.000 0.000 -0.000 3/24300 710.0 13.604 13.604 7649.709 -0.000 0.000 -0.000 3/24300 720.0 13.439 13.439 7673.899 -0.000 0.000 -0.000 3/24300 730.0 13.277 13.277 7697.187 -0.000 0.000 -0.000 3/24300 740.0 13.119 13.119 7719.616 -0.000 0.000 -0.000 3/24300 750.0 12.965 12.965 7741.228 -0.000 0.000 -0.000 3/24300 760.0 12.814 12.814 7762.059 -0.000 0.000 -0.000 3/24300 770.0 12.666 12.666 7782.148 -0.000 0.000 -0.000 3/24300 780.0 12.521 12.521 7801.527 -0.000 0.000 -0.000 3/24300 790.0 12.380 12.380 7820.229 -0.000 0.000 -0.000 3/24300 800.0 12.241 12.241 7838.284 -0.000 0.000 -0.000 3/24300 810.0 12.105 12.105 7855.722 -0.000 0.000 -0.000 3/24300 820.0 11.972 11.972 7872.569 -0.000 0.000 -0.000 3/24300 830.0 11.842 11.842 7888.852 -0.000 0.000 -0.000 3/24300 840.0 11.714 11.714 7904.595 -0.000 0.000 -0.000 3/24300 850.0 11.589 11.589 7919.820 -0.000 0.000 -0.000 3/24300 860.0 11.467 11.467 7934.551 -0.000 0.000 -0.000 3/24300 870.0 11.346 11.346 7948.807 -0.000 0.000 -0.000 3/24300 880.0 11.229 11.229 7962.609 -0.000 0.000 -0.000 3/24300 890.0 11.113 11.113 7975.976 -0.000 0.000 -0.000 3/24300 900.0 11.000 11.000 7988.924 -0.000 0.000 -0.000 3/24300 910.0 10.889 10.889 8001.472 -0.000 0.000 -0.000 3/24300 920.0 10.780 10.780 8013.636 -0.000 0.000 -0.000 3/24300 930.0 10.673 10.673 8025.429 -0.000 0.000 -0.000 3/24300 940.0 10.568 10.568 8036.868 -0.000 0.000 -0.000 3/24300 950.0 10.465 10.465 8047.966 -0.000 0.000 -0.000 3/24300 960.0 10.364 10.364 8058.737 -0.000 0.000 -0.000 3/24300 970.0 10.265 10.265 8069.192 -0.000 0.000 -0.000 3/24300 980.0 10.168 10.168 8079.344 -0.000 0.000 -0.000 3/24300 990.0 10.072 10.072 8089.205 -0.000 0.000 -0.000 3/24300 1000.0 9.978 9.978 8098.784 -0.000 0.000 -0.000 3/24300 Thermal conductivity related properties were written into "kappa-m15156.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:24:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|