----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:42:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 432 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.889310360542808 0.000000000000000 0.000000000000000 b -2.444655180271404 4.234266979216525 0.000000000000000 c 0.000000000000000 0.000000000000000 8.981730170000001 Atomic positions (fractional): *1 Li 0.66666666666667 0.33333333333333 0.25000000000000 6.941 2 Li 0.33333333333333 0.66666666666667 0.75000000000000 6.941 *3 Sb 0.66666666666667 0.33333333333333 0.75000000000000 121.760 4 Sb 0.33333333333333 0.66666666666667 0.25000000000000 121.760 *5 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 6 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.889310360542808 0.000000000000000 0.000000000000000 b -2.444655180271404 4.234266979216525 0.000000000000000 c 0.000000000000000 0.000000000000000 8.981730170000001 Atomic positions (fractional): *1 Li 0.66666666666667 0.33333333333333 0.25000000000000 6.941 > 1 2 Li 0.33333333333333 0.66666666666667 0.75000000000000 6.941 > 2 *3 Sb 0.66666666666667 0.33333333333333 0.75000000000000 121.760 > 3 4 Sb 0.33333333333333 0.66666666666667 0.25000000000000 121.760 > 4 *5 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 5 6 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.667931081628424 0.000000000000000 0.000000000000000 b -7.333965540814212 12.702800937649574 0.000000000000000 c 0.000000000000000 0.000000000000000 17.963460340000001 Atomic positions (fractional): *1 Li 0.22222222222222 0.11111111111111 0.12500000000000 6.941 > 1 2 Li 0.55555555555556 0.11111111111111 0.12500000000000 6.941 > 1 3 Li 0.88888888888889 0.11111111111111 0.12500000000000 6.941 > 1 4 Li 0.22222222222222 0.44444444444444 0.12500000000000 6.941 > 1 5 Li 0.55555555555556 0.44444444444444 0.12500000000000 6.941 > 1 6 Li 0.88888888888889 0.44444444444444 0.12500000000000 6.941 > 1 7 Li 0.22222222222222 0.77777777777778 0.12500000000000 6.941 > 1 8 Li 0.55555555555556 0.77777777777778 0.12500000000000 6.941 > 1 9 Li 0.88888888888889 0.77777777777778 0.12500000000000 6.941 > 1 10 Li 0.22222222222222 0.11111111111111 0.62500000000000 6.941 > 1 11 Li 0.55555555555556 0.11111111111111 0.62500000000000 6.941 > 1 12 Li 0.88888888888889 0.11111111111111 0.62500000000000 6.941 > 1 13 Li 0.22222222222222 0.44444444444444 0.62500000000000 6.941 > 1 14 Li 0.55555555555556 0.44444444444444 0.62500000000000 6.941 > 1 15 Li 0.88888888888889 0.44444444444444 0.62500000000000 6.941 > 1 16 Li 0.22222222222222 0.77777777777778 0.62500000000000 6.941 > 1 17 Li 0.55555555555556 0.77777777777778 0.62500000000000 6.941 > 1 18 Li 0.88888888888889 0.77777777777778 0.62500000000000 6.941 > 1 19 Li 0.11111111111111 0.22222222222222 0.37500000000000 6.941 > 2 20 Li 0.44444444444444 0.22222222222222 0.37500000000000 6.941 > 2 21 Li 0.77777777777778 0.22222222222222 0.37500000000000 6.941 > 2 22 Li 0.11111111111111 0.55555555555556 0.37500000000000 6.941 > 2 23 Li 0.44444444444444 0.55555555555556 0.37500000000000 6.941 > 2 24 Li 0.77777777777778 0.55555555555556 0.37500000000000 6.941 > 2 25 Li 0.11111111111111 0.88888888888889 0.37500000000000 6.941 > 2 26 Li 0.44444444444444 0.88888888888889 0.37500000000000 6.941 > 2 27 Li 0.77777777777778 0.88888888888889 0.37500000000000 6.941 > 2 28 Li 0.11111111111111 0.22222222222222 0.87500000000000 6.941 > 2 29 Li 0.44444444444444 0.22222222222222 0.87500000000000 6.941 > 2 30 Li 0.77777777777778 0.22222222222222 0.87500000000000 6.941 > 2 31 Li 0.11111111111111 0.55555555555556 0.87500000000000 6.941 > 2 32 Li 0.44444444444444 0.55555555555556 0.87500000000000 6.941 > 2 33 Li 0.77777777777778 0.55555555555556 0.87500000000000 6.941 > 2 34 Li 0.11111111111111 0.88888888888889 0.87500000000000 6.941 > 2 35 Li 0.44444444444444 0.88888888888889 0.87500000000000 6.941 > 2 36 Li 0.77777777777778 0.88888888888889 0.87500000000000 6.941 > 2 *37 Sb 0.22222222222222 0.11111111111111 0.37500000000000 121.760 > 3 38 Sb 0.55555555555556 0.11111111111111 0.37500000000000 121.760 > 3 39 Sb 0.88888888888889 0.11111111111111 0.37500000000000 121.760 > 3 40 Sb 0.22222222222222 0.44444444444444 0.37500000000000 121.760 > 3 41 Sb 0.55555555555556 0.44444444444444 0.37500000000000 121.760 > 3 42 Sb 0.88888888888889 0.44444444444444 0.37500000000000 121.760 > 3 43 Sb 0.22222222222222 0.77777777777778 0.37500000000000 121.760 > 3 44 Sb 0.55555555555556 0.77777777777778 0.37500000000000 121.760 > 3 45 Sb 0.88888888888889 0.77777777777778 0.37500000000000 121.760 > 3 46 Sb 0.22222222222222 0.11111111111111 0.87500000000000 121.760 > 3 47 Sb 0.55555555555556 0.11111111111111 0.87500000000000 121.760 > 3 48 Sb 0.88888888888889 0.11111111111111 0.87500000000000 121.760 > 3 49 Sb 0.22222222222222 0.44444444444444 0.87500000000000 121.760 > 3 50 Sb 0.55555555555556 0.44444444444444 0.87500000000000 121.760 > 3 51 Sb 0.88888888888889 0.44444444444444 0.87500000000000 121.760 > 3 52 Sb 0.22222222222222 0.77777777777778 0.87500000000000 121.760 > 3 53 Sb 0.55555555555556 0.77777777777778 0.87500000000000 121.760 > 3 54 Sb 0.88888888888889 0.77777777777778 0.87500000000000 121.760 > 3 55 Sb 0.11111111111111 0.22222222222222 0.12500000000000 121.760 > 4 56 Sb 0.44444444444444 0.22222222222222 0.12500000000000 121.760 > 4 57 Sb 0.77777777777778 0.22222222222222 0.12500000000000 121.760 > 4 58 Sb 0.11111111111111 0.55555555555556 0.12500000000000 121.760 > 4 59 Sb 0.44444444444444 0.55555555555556 0.12500000000000 121.760 > 4 60 Sb 0.77777777777778 0.55555555555556 0.12500000000000 121.760 > 4 61 Sb 0.11111111111111 0.88888888888889 0.12500000000000 121.760 > 4 62 Sb 0.44444444444444 0.88888888888889 0.12500000000000 121.760 > 4 63 Sb 0.77777777777778 0.88888888888889 0.12500000000000 121.760 > 4 64 Sb 0.11111111111111 0.22222222222222 0.62500000000000 121.760 > 4 65 Sb 0.44444444444444 0.22222222222222 0.62500000000000 121.760 > 4 66 Sb 0.77777777777778 0.22222222222222 0.62500000000000 121.760 > 4 67 Sb 0.11111111111111 0.55555555555556 0.62500000000000 121.760 > 4 68 Sb 0.44444444444444 0.55555555555556 0.62500000000000 121.760 > 4 69 Sb 0.77777777777778 0.55555555555556 0.62500000000000 121.760 > 4 70 Sb 0.11111111111111 0.88888888888889 0.62500000000000 121.760 > 4 71 Sb 0.44444444444444 0.88888888888889 0.62500000000000 121.760 > 4 72 Sb 0.77777777777778 0.88888888888889 0.62500000000000 121.760 > 4 *73 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 5 74 Ba 0.33333333333333 0.00000000000000 0.25000000000000 137.327 > 5 75 Ba 0.66666666666667 0.00000000000000 0.25000000000000 137.327 > 5 76 Ba 0.00000000000000 0.33333333333333 0.25000000000000 137.327 > 5 77 Ba 0.33333333333333 0.33333333333333 0.25000000000000 137.327 > 5 78 Ba 0.66666666666667 0.33333333333333 0.25000000000000 137.327 > 5 79 Ba 0.00000000000000 0.66666666666667 0.25000000000000 137.327 > 5 80 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 > 5 81 Ba 0.66666666666667 0.66666666666667 0.25000000000000 137.327 > 5 82 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 5 83 Ba 0.33333333333333 0.00000000000000 0.75000000000000 137.327 > 5 84 Ba 0.66666666666667 0.00000000000000 0.75000000000000 137.327 > 5 85 Ba 0.00000000000000 0.33333333333333 0.75000000000000 137.327 > 5 86 Ba 0.33333333333333 0.33333333333333 0.75000000000000 137.327 > 5 87 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 > 5 88 Ba 0.00000000000000 0.66666666666667 0.75000000000000 137.327 > 5 89 Ba 0.33333333333333 0.66666666666667 0.75000000000000 137.327 > 5 90 Ba 0.66666666666667 0.66666666666667 0.75000000000000 137.327 > 5 91 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 6 92 Ba 0.33333333333333 0.00000000000000 0.00000000000000 137.327 > 6 93 Ba 0.66666666666667 0.00000000000000 0.00000000000000 137.327 > 6 94 Ba 0.00000000000000 0.33333333333333 0.00000000000000 137.327 > 6 95 Ba 0.33333333333333 0.33333333333333 0.00000000000000 137.327 > 6 96 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 6 97 Ba 0.00000000000000 0.66666666666667 0.00000000000000 137.327 > 6 98 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 6 99 Ba 0.66666666666667 0.66666666666667 0.00000000000000 137.327 > 6 100 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 6 101 Ba 0.33333333333333 0.00000000000000 0.50000000000000 137.327 > 6 102 Ba 0.66666666666667 0.00000000000000 0.50000000000000 137.327 > 6 103 Ba 0.00000000000000 0.33333333333333 0.50000000000000 137.327 > 6 104 Ba 0.33333333333333 0.33333333333333 0.50000000000000 137.327 > 6 105 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 6 106 Ba 0.00000000000000 0.66666666666667 0.50000000000000 137.327 > 6 107 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 6 108 Ba 0.66666666666667 0.66666666666667 0.50000000000000 137.327 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.2746567 -0.0000000 0.0000000 -0.0000000 12.2746567 0.0000000 0.0000000 0.0000000 18.2277127 -------------------------- Born effective charges -------------------------- 1 Li 0.9614420 -0.0000000 0.0000000 0.0000000 0.9614420 0.0000000 0.0000000 0.0000000 0.8374657 2 Li 0.9614420 -0.0000000 0.0000000 0.0000000 0.9614420 0.0000000 0.0000000 0.0000000 0.8374657 3 Sb -3.9012962 0.0000000 0.0000000 -0.0000000 -3.9012962 0.0000000 0.0000000 0.0000000 -4.6397386 4 Sb -3.9012962 0.0000000 0.0000000 -0.0000000 -3.9012962 0.0000000 0.0000000 0.0000000 -4.6397386 5 Ba 2.9398542 -0.0000000 0.0000000 -0.0000000 2.9398542 0.0000000 0.0000000 0.0000000 3.8022729 6 Ba 2.9398542 -0.0000000 0.0000000 -0.0000000 2.9398542 0.0000000 0.0000000 0.0000000 3.8022729 ---------------------------------------------------------------------------- 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: 146 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: 0.085 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.090 --------------------------------- 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: 146 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 23:42:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:42:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.889310360542808 0.000000000000000 0.000000000000000 b -2.444655180271404 4.234266979216525 0.000000000000000 c 0.000000000000000 0.000000000000000 8.981730170000001 Atomic positions (fractional): 1 Li 0.66666666666667 0.33333333333333 0.25000000000000 6.941 2 Li 0.33333333333333 0.66666666666667 0.75000000000000 6.941 3 Sb 0.66666666666667 0.33333333333333 0.75000000000000 121.760 4 Sb 0.33333333333333 0.66666666666667 0.25000000000000 121.760 5 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 6 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.667931081628424 0.000000000000000 0.000000000000000 b -7.333965540814212 12.702800937649574 0.000000000000000 c 0.000000000000000 0.000000000000000 17.963460340000001 Atomic positions (fractional): 1 Li 0.22222222222222 0.11111111111111 0.12500000000000 6.941 > 1 2 Li 0.55555555555556 0.11111111111111 0.12500000000000 6.941 > 1 3 Li 0.88888888888889 0.11111111111111 0.12500000000000 6.941 > 1 4 Li 0.22222222222222 0.44444444444444 0.12500000000000 6.941 > 1 5 Li 0.55555555555556 0.44444444444444 0.12500000000000 6.941 > 1 6 Li 0.88888888888889 0.44444444444444 0.12500000000000 6.941 > 1 7 Li 0.22222222222222 0.77777777777778 0.12500000000000 6.941 > 1 8 Li 0.55555555555556 0.77777777777778 0.12500000000000 6.941 > 1 9 Li 0.88888888888889 0.77777777777778 0.12500000000000 6.941 > 1 10 Li 0.22222222222222 0.11111111111111 0.62500000000000 6.941 > 1 11 Li 0.55555555555556 0.11111111111111 0.62500000000000 6.941 > 1 12 Li 0.88888888888889 0.11111111111111 0.62500000000000 6.941 > 1 13 Li 0.22222222222222 0.44444444444444 0.62500000000000 6.941 > 1 14 Li 0.55555555555556 0.44444444444444 0.62500000000000 6.941 > 1 15 Li 0.88888888888889 0.44444444444444 0.62500000000000 6.941 > 1 16 Li 0.22222222222222 0.77777777777778 0.62500000000000 6.941 > 1 17 Li 0.55555555555556 0.77777777777778 0.62500000000000 6.941 > 1 18 Li 0.88888888888889 0.77777777777778 0.62500000000000 6.941 > 1 19 Li 0.11111111111111 0.22222222222222 0.37500000000000 6.941 > 19 20 Li 0.44444444444444 0.22222222222222 0.37500000000000 6.941 > 19 21 Li 0.77777777777778 0.22222222222222 0.37500000000000 6.941 > 19 22 Li 0.11111111111111 0.55555555555556 0.37500000000000 6.941 > 19 23 Li 0.44444444444444 0.55555555555556 0.37500000000000 6.941 > 19 24 Li 0.77777777777778 0.55555555555556 0.37500000000000 6.941 > 19 25 Li 0.11111111111111 0.88888888888889 0.37500000000000 6.941 > 19 26 Li 0.44444444444444 0.88888888888889 0.37500000000000 6.941 > 19 27 Li 0.77777777777778 0.88888888888889 0.37500000000000 6.941 > 19 28 Li 0.11111111111111 0.22222222222222 0.87500000000000 6.941 > 19 29 Li 0.44444444444444 0.22222222222222 0.87500000000000 6.941 > 19 30 Li 0.77777777777778 0.22222222222222 0.87500000000000 6.941 > 19 31 Li 0.11111111111111 0.55555555555556 0.87500000000000 6.941 > 19 32 Li 0.44444444444444 0.55555555555556 0.87500000000000 6.941 > 19 33 Li 0.77777777777778 0.55555555555556 0.87500000000000 6.941 > 19 34 Li 0.11111111111111 0.88888888888889 0.87500000000000 6.941 > 19 35 Li 0.44444444444444 0.88888888888889 0.87500000000000 6.941 > 19 36 Li 0.77777777777778 0.88888888888889 0.87500000000000 6.941 > 19 37 Sb 0.22222222222222 0.11111111111111 0.37500000000000 121.760 > 37 38 Sb 0.55555555555556 0.11111111111111 0.37500000000000 121.760 > 37 39 Sb 0.88888888888889 0.11111111111111 0.37500000000000 121.760 > 37 40 Sb 0.22222222222222 0.44444444444444 0.37500000000000 121.760 > 37 41 Sb 0.55555555555556 0.44444444444444 0.37500000000000 121.760 > 37 42 Sb 0.88888888888889 0.44444444444444 0.37500000000000 121.760 > 37 43 Sb 0.22222222222222 0.77777777777778 0.37500000000000 121.760 > 37 44 Sb 0.55555555555556 0.77777777777778 0.37500000000000 121.760 > 37 45 Sb 0.88888888888889 0.77777777777778 0.37500000000000 121.760 > 37 46 Sb 0.22222222222222 0.11111111111111 0.87500000000000 121.760 > 37 47 Sb 0.55555555555556 0.11111111111111 0.87500000000000 121.760 > 37 48 Sb 0.88888888888889 0.11111111111111 0.87500000000000 121.760 > 37 49 Sb 0.22222222222222 0.44444444444444 0.87500000000000 121.760 > 37 50 Sb 0.55555555555556 0.44444444444444 0.87500000000000 121.760 > 37 51 Sb 0.88888888888889 0.44444444444444 0.87500000000000 121.760 > 37 52 Sb 0.22222222222222 0.77777777777778 0.87500000000000 121.760 > 37 53 Sb 0.55555555555556 0.77777777777778 0.87500000000000 121.760 > 37 54 Sb 0.88888888888889 0.77777777777778 0.87500000000000 121.760 > 37 55 Sb 0.11111111111111 0.22222222222222 0.12500000000000 121.760 > 55 56 Sb 0.44444444444444 0.22222222222222 0.12500000000000 121.760 > 55 57 Sb 0.77777777777778 0.22222222222222 0.12500000000000 121.760 > 55 58 Sb 0.11111111111111 0.55555555555556 0.12500000000000 121.760 > 55 59 Sb 0.44444444444444 0.55555555555556 0.12500000000000 121.760 > 55 60 Sb 0.77777777777778 0.55555555555556 0.12500000000000 121.760 > 55 61 Sb 0.11111111111111 0.88888888888889 0.12500000000000 121.760 > 55 62 Sb 0.44444444444444 0.88888888888889 0.12500000000000 121.760 > 55 63 Sb 0.77777777777778 0.88888888888889 0.12500000000000 121.760 > 55 64 Sb 0.11111111111111 0.22222222222222 0.62500000000000 121.760 > 55 65 Sb 0.44444444444444 0.22222222222222 0.62500000000000 121.760 > 55 66 Sb 0.77777777777778 0.22222222222222 0.62500000000000 121.760 > 55 67 Sb 0.11111111111111 0.55555555555556 0.62500000000000 121.760 > 55 68 Sb 0.44444444444444 0.55555555555556 0.62500000000000 121.760 > 55 69 Sb 0.77777777777778 0.55555555555556 0.62500000000000 121.760 > 55 70 Sb 0.11111111111111 0.88888888888889 0.62500000000000 121.760 > 55 71 Sb 0.44444444444444 0.88888888888889 0.62500000000000 121.760 > 55 72 Sb 0.77777777777778 0.88888888888889 0.62500000000000 121.760 > 55 73 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 73 74 Ba 0.33333333333333 0.00000000000000 0.25000000000000 137.327 > 73 75 Ba 0.66666666666667 0.00000000000000 0.25000000000000 137.327 > 73 76 Ba 0.00000000000000 0.33333333333333 0.25000000000000 137.327 > 73 77 Ba 0.33333333333333 0.33333333333333 0.25000000000000 137.327 > 73 78 Ba 0.66666666666667 0.33333333333333 0.25000000000000 137.327 > 73 79 Ba 0.00000000000000 0.66666666666667 0.25000000000000 137.327 > 73 80 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 > 73 81 Ba 0.66666666666667 0.66666666666667 0.25000000000000 137.327 > 73 82 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 73 83 Ba 0.33333333333333 0.00000000000000 0.75000000000000 137.327 > 73 84 Ba 0.66666666666667 0.00000000000000 0.75000000000000 137.327 > 73 85 Ba 0.00000000000000 0.33333333333333 0.75000000000000 137.327 > 73 86 Ba 0.33333333333333 0.33333333333333 0.75000000000000 137.327 > 73 87 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 > 73 88 Ba 0.00000000000000 0.66666666666667 0.75000000000000 137.327 > 73 89 Ba 0.33333333333333 0.66666666666667 0.75000000000000 137.327 > 73 90 Ba 0.66666666666667 0.66666666666667 0.75000000000000 137.327 > 73 91 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 91 92 Ba 0.33333333333333 0.00000000000000 0.00000000000000 137.327 > 91 93 Ba 0.66666666666667 0.00000000000000 0.00000000000000 137.327 > 91 94 Ba 0.00000000000000 0.33333333333333 0.00000000000000 137.327 > 91 95 Ba 0.33333333333333 0.33333333333333 0.00000000000000 137.327 > 91 96 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 91 97 Ba 0.00000000000000 0.66666666666667 0.00000000000000 137.327 > 91 98 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 91 99 Ba 0.66666666666667 0.66666666666667 0.00000000000000 137.327 > 91 100 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 91 101 Ba 0.33333333333333 0.00000000000000 0.50000000000000 137.327 > 91 102 Ba 0.66666666666667 0.00000000000000 0.50000000000000 137.327 > 91 103 Ba 0.00000000000000 0.33333333333333 0.50000000000000 137.327 > 91 104 Ba 0.33333333333333 0.33333333333333 0.50000000000000 137.327 > 91 105 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 91 106 Ba 0.00000000000000 0.66666666666667 0.50000000000000 137.327 > 91 107 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 91 108 Ba 0.66666666666667 0.66666666666667 0.50000000000000 137.327 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.2746567 -0.0000000 0.0000000 -0.0000000 12.2746567 0.0000000 0.0000000 0.0000000 18.2277127 -------------------------- Born effective charges -------------------------- 1 Li 0.9614420 -0.0000000 0.0000000 0.0000000 0.9614420 0.0000000 0.0000000 0.0000000 0.8374657 2 Li 0.9614420 -0.0000000 0.0000000 0.0000000 0.9614420 0.0000000 0.0000000 0.0000000 0.8374657 3 Sb -3.9012962 0.0000000 0.0000000 -0.0000000 -3.9012962 0.0000000 0.0000000 0.0000000 -4.6397386 4 Sb -3.9012962 0.0000000 0.0000000 -0.0000000 -3.9012962 0.0000000 0.0000000 0.0000000 -4.6397386 5 Ba 2.9398542 -0.0000000 0.0000000 -0.0000000 2.9398542 0.0000000 0.0000000 0.0000000 3.8022729 6 Ba 2.9398542 -0.0000000 0.0000000 -0.0000000 2.9398542 0.0000000 0.0000000 0.0000000 3.8022729 ---------------------------------------------------------------------------- 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 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:42:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:42:13]------------------------- 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 4.889310360542808 0.000000000000000 0.000000000000000 b -2.444655180271404 4.234266979216525 0.000000000000000 c 0.000000000000000 0.000000000000000 8.981730170000001 Atomic positions (fractional): 1 Li 0.66666666666667 0.33333333333333 0.25000000000000 6.941 2 Li 0.33333333333333 0.66666666666667 0.75000000000000 6.941 3 Sb 0.66666666666667 0.33333333333333 0.75000000000000 121.760 4 Sb 0.33333333333333 0.66666666666667 0.25000000000000 121.760 5 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 6 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.667931081628424 0.000000000000000 0.000000000000000 b -7.333965540814212 12.702800937649574 0.000000000000000 c 0.000000000000000 0.000000000000000 17.963460340000001 Atomic positions (fractional): 1 Li 0.22222222222222 0.11111111111111 0.12500000000000 6.941 > 1 2 Li 0.55555555555556 0.11111111111111 0.12500000000000 6.941 > 1 3 Li 0.88888888888889 0.11111111111111 0.12500000000000 6.941 > 1 4 Li 0.22222222222222 0.44444444444444 0.12500000000000 6.941 > 1 5 Li 0.55555555555556 0.44444444444444 0.12500000000000 6.941 > 1 6 Li 0.88888888888889 0.44444444444444 0.12500000000000 6.941 > 1 7 Li 0.22222222222222 0.77777777777778 0.12500000000000 6.941 > 1 8 Li 0.55555555555556 0.77777777777778 0.12500000000000 6.941 > 1 9 Li 0.88888888888889 0.77777777777778 0.12500000000000 6.941 > 1 10 Li 0.22222222222222 0.11111111111111 0.62500000000000 6.941 > 1 11 Li 0.55555555555556 0.11111111111111 0.62500000000000 6.941 > 1 12 Li 0.88888888888889 0.11111111111111 0.62500000000000 6.941 > 1 13 Li 0.22222222222222 0.44444444444444 0.62500000000000 6.941 > 1 14 Li 0.55555555555556 0.44444444444444 0.62500000000000 6.941 > 1 15 Li 0.88888888888889 0.44444444444444 0.62500000000000 6.941 > 1 16 Li 0.22222222222222 0.77777777777778 0.62500000000000 6.941 > 1 17 Li 0.55555555555556 0.77777777777778 0.62500000000000 6.941 > 1 18 Li 0.88888888888889 0.77777777777778 0.62500000000000 6.941 > 1 19 Li 0.11111111111111 0.22222222222222 0.37500000000000 6.941 > 19 20 Li 0.44444444444444 0.22222222222222 0.37500000000000 6.941 > 19 21 Li 0.77777777777778 0.22222222222222 0.37500000000000 6.941 > 19 22 Li 0.11111111111111 0.55555555555556 0.37500000000000 6.941 > 19 23 Li 0.44444444444444 0.55555555555556 0.37500000000000 6.941 > 19 24 Li 0.77777777777778 0.55555555555556 0.37500000000000 6.941 > 19 25 Li 0.11111111111111 0.88888888888889 0.37500000000000 6.941 > 19 26 Li 0.44444444444444 0.88888888888889 0.37500000000000 6.941 > 19 27 Li 0.77777777777778 0.88888888888889 0.37500000000000 6.941 > 19 28 Li 0.11111111111111 0.22222222222222 0.87500000000000 6.941 > 19 29 Li 0.44444444444444 0.22222222222222 0.87500000000000 6.941 > 19 30 Li 0.77777777777778 0.22222222222222 0.87500000000000 6.941 > 19 31 Li 0.11111111111111 0.55555555555556 0.87500000000000 6.941 > 19 32 Li 0.44444444444444 0.55555555555556 0.87500000000000 6.941 > 19 33 Li 0.77777777777778 0.55555555555556 0.87500000000000 6.941 > 19 34 Li 0.11111111111111 0.88888888888889 0.87500000000000 6.941 > 19 35 Li 0.44444444444444 0.88888888888889 0.87500000000000 6.941 > 19 36 Li 0.77777777777778 0.88888888888889 0.87500000000000 6.941 > 19 37 Sb 0.22222222222222 0.11111111111111 0.37500000000000 121.760 > 37 38 Sb 0.55555555555556 0.11111111111111 0.37500000000000 121.760 > 37 39 Sb 0.88888888888889 0.11111111111111 0.37500000000000 121.760 > 37 40 Sb 0.22222222222222 0.44444444444444 0.37500000000000 121.760 > 37 41 Sb 0.55555555555556 0.44444444444444 0.37500000000000 121.760 > 37 42 Sb 0.88888888888889 0.44444444444444 0.37500000000000 121.760 > 37 43 Sb 0.22222222222222 0.77777777777778 0.37500000000000 121.760 > 37 44 Sb 0.55555555555556 0.77777777777778 0.37500000000000 121.760 > 37 45 Sb 0.88888888888889 0.77777777777778 0.37500000000000 121.760 > 37 46 Sb 0.22222222222222 0.11111111111111 0.87500000000000 121.760 > 37 47 Sb 0.55555555555556 0.11111111111111 0.87500000000000 121.760 > 37 48 Sb 0.88888888888889 0.11111111111111 0.87500000000000 121.760 > 37 49 Sb 0.22222222222222 0.44444444444444 0.87500000000000 121.760 > 37 50 Sb 0.55555555555556 0.44444444444444 0.87500000000000 121.760 > 37 51 Sb 0.88888888888889 0.44444444444444 0.87500000000000 121.760 > 37 52 Sb 0.22222222222222 0.77777777777778 0.87500000000000 121.760 > 37 53 Sb 0.55555555555556 0.77777777777778 0.87500000000000 121.760 > 37 54 Sb 0.88888888888889 0.77777777777778 0.87500000000000 121.760 > 37 55 Sb 0.11111111111111 0.22222222222222 0.12500000000000 121.760 > 55 56 Sb 0.44444444444444 0.22222222222222 0.12500000000000 121.760 > 55 57 Sb 0.77777777777778 0.22222222222222 0.12500000000000 121.760 > 55 58 Sb 0.11111111111111 0.55555555555556 0.12500000000000 121.760 > 55 59 Sb 0.44444444444444 0.55555555555556 0.12500000000000 121.760 > 55 60 Sb 0.77777777777778 0.55555555555556 0.12500000000000 121.760 > 55 61 Sb 0.11111111111111 0.88888888888889 0.12500000000000 121.760 > 55 62 Sb 0.44444444444444 0.88888888888889 0.12500000000000 121.760 > 55 63 Sb 0.77777777777778 0.88888888888889 0.12500000000000 121.760 > 55 64 Sb 0.11111111111111 0.22222222222222 0.62500000000000 121.760 > 55 65 Sb 0.44444444444444 0.22222222222222 0.62500000000000 121.760 > 55 66 Sb 0.77777777777778 0.22222222222222 0.62500000000000 121.760 > 55 67 Sb 0.11111111111111 0.55555555555556 0.62500000000000 121.760 > 55 68 Sb 0.44444444444444 0.55555555555556 0.62500000000000 121.760 > 55 69 Sb 0.77777777777778 0.55555555555556 0.62500000000000 121.760 > 55 70 Sb 0.11111111111111 0.88888888888889 0.62500000000000 121.760 > 55 71 Sb 0.44444444444444 0.88888888888889 0.62500000000000 121.760 > 55 72 Sb 0.77777777777778 0.88888888888889 0.62500000000000 121.760 > 55 73 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 73 74 Ba 0.33333333333333 0.00000000000000 0.25000000000000 137.327 > 73 75 Ba 0.66666666666667 0.00000000000000 0.25000000000000 137.327 > 73 76 Ba 0.00000000000000 0.33333333333333 0.25000000000000 137.327 > 73 77 Ba 0.33333333333333 0.33333333333333 0.25000000000000 137.327 > 73 78 Ba 0.66666666666667 0.33333333333333 0.25000000000000 137.327 > 73 79 Ba 0.00000000000000 0.66666666666667 0.25000000000000 137.327 > 73 80 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 > 73 81 Ba 0.66666666666667 0.66666666666667 0.25000000000000 137.327 > 73 82 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 73 83 Ba 0.33333333333333 0.00000000000000 0.75000000000000 137.327 > 73 84 Ba 0.66666666666667 0.00000000000000 0.75000000000000 137.327 > 73 85 Ba 0.00000000000000 0.33333333333333 0.75000000000000 137.327 > 73 86 Ba 0.33333333333333 0.33333333333333 0.75000000000000 137.327 > 73 87 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 > 73 88 Ba 0.00000000000000 0.66666666666667 0.75000000000000 137.327 > 73 89 Ba 0.33333333333333 0.66666666666667 0.75000000000000 137.327 > 73 90 Ba 0.66666666666667 0.66666666666667 0.75000000000000 137.327 > 73 91 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 91 92 Ba 0.33333333333333 0.00000000000000 0.00000000000000 137.327 > 91 93 Ba 0.66666666666667 0.00000000000000 0.00000000000000 137.327 > 91 94 Ba 0.00000000000000 0.33333333333333 0.00000000000000 137.327 > 91 95 Ba 0.33333333333333 0.33333333333333 0.00000000000000 137.327 > 91 96 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 91 97 Ba 0.00000000000000 0.66666666666667 0.00000000000000 137.327 > 91 98 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 91 99 Ba 0.66666666666667 0.66666666666667 0.00000000000000 137.327 > 91 100 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 91 101 Ba 0.33333333333333 0.00000000000000 0.50000000000000 137.327 > 91 102 Ba 0.66666666666667 0.00000000000000 0.50000000000000 137.327 > 91 103 Ba 0.00000000000000 0.33333333333333 0.50000000000000 137.327 > 91 104 Ba 0.33333333333333 0.33333333333333 0.50000000000000 137.327 > 91 105 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 91 106 Ba 0.00000000000000 0.66666666666667 0.50000000000000 137.327 > 91 107 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 91 108 Ba 0.66666666666667 0.66666666666667 0.50000000000000 137.327 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.2746567 -0.0000000 0.0000000 -0.0000000 12.2746567 0.0000000 0.0000000 0.0000000 18.2277127 -------------------------- Born effective charges -------------------------- 1 Li 0.9614420 -0.0000000 0.0000000 0.0000000 0.9614420 0.0000000 0.0000000 0.0000000 0.8374657 2 Li 0.9614420 -0.0000000 0.0000000 0.0000000 0.9614420 0.0000000 0.0000000 0.0000000 0.8374657 3 Sb -3.9012962 0.0000000 0.0000000 -0.0000000 -3.9012962 0.0000000 0.0000000 0.0000000 -4.6397386 4 Sb -3.9012962 0.0000000 0.0000000 -0.0000000 -3.9012962 0.0000000 0.0000000 0.0000000 -4.6397386 5 Ba 2.9398542 -0.0000000 0.0000000 -0.0000000 2.9398542 0.0000000 0.0000000 0.0000000 3.8022729 6 Ba 2.9398542 -0.0000000 0.0000000 -0.0000000 2.9398542 0.0000000 0.0000000 0.0000000 3.8022729 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 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: 0.73, Number of G-points: 313, Lambda: 0.29 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/76) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 76 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 1.939 ( 0.000 0.000 0.000) 0.000 1.939 ( 0.000 0.000 0.000) 0.000 1.986 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.464 ( 0.000 0.000 0.000) 0.000 2.682 ( 0.000 0.000 0.000) 0.000 2.682 ( 0.000 0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 6.062 ( 0.000 0.000 0.000) 0.000 6.206 ( 0.000 0.000 0.000) 0.000 9.903 ( 0.000 0.000 0.000) 0.000 9.903 ( 0.000 0.000 0.000) 0.000 9.946 ( 0.000 0.000 0.000) 0.000 9.946 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/76) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 19.084 11.018 0.000) 22.036 0.462 ( 19.863 11.468 0.000) 22.935 0.734 ( 31.675 18.287 0.000) 36.575 1.832 ( -8.601 -4.966 0.000) 9.932 1.948 ( 0.767 0.443 0.000) 0.885 2.002 ( 1.339 0.773 0.000) 1.546 2.284 ( 1.028 0.593 0.000) 1.187 2.317 ( 3.699 2.135 0.000) 4.271 2.500 ( 2.528 1.460 0.000) 2.919 2.678 ( -0.312 -0.180 0.000) 0.360 3.291 ( -4.118 -2.377 0.000) 4.755 3.569 ( -1.585 -0.915 0.000) 1.830 6.094 ( 2.676 1.545 0.000) 3.090 6.203 ( -0.221 -0.128 0.000) 0.256 9.896 ( -0.562 -0.324 0.000) 0.648 9.927 ( 1.976 1.141 0.000) 2.281 9.943 ( -0.377 -0.218 0.000) 0.436 10.287 ( 0.481 0.278 0.000) 0.556 ======================= Grid point 2 (3/76) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 18.358 10.599 0.000) 21.198 0.893 ( 17.835 10.297 0.000) 20.594 1.425 ( 28.850 16.657 0.000) 33.313 1.589 ( -12.046 -6.955 0.000) 13.910 1.973 ( 1.362 0.786 0.000) 1.572 2.043 ( 2.122 1.225 0.000) 2.450 2.318 ( 1.921 1.109 0.000) 2.218 2.415 ( 4.132 2.385 0.000) 4.771 2.552 ( 1.718 0.992 0.000) 1.984 2.669 ( -0.470 -0.271 0.000) 0.543 3.178 ( -5.023 -2.900 0.000) 5.800 3.518 ( -2.799 -1.616 0.000) 3.232 6.169 ( 2.837 1.638 0.000) 3.276 6.203 ( 1.142 0.660 0.000) 1.319 9.878 ( -1.035 -0.597 0.000) 1.195 9.925 ( -1.244 -0.718 0.000) 1.436 9.985 ( 2.982 1.721 0.000) 3.443 10.299 ( 0.541 0.313 0.000) 0.625 ======================= Grid point 3 (4/76) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 5.239 3.025 0.000) 6.050 1.263 ( 16.598 9.583 0.000) 19.166 1.337 ( -2.376 -1.372 0.000) 2.744 2.007 ( 1.623 0.937 0.000) 1.874 2.030 ( 23.948 13.826 0.000) 27.653 2.091 ( 1.946 1.124 0.000) 2.247 2.368 ( 2.423 1.399 0.000) 2.797 2.465 ( -0.399 -0.231 0.000) 0.461 2.574 ( 0.216 0.125 0.000) 0.249 2.657 ( -0.592 -0.342 0.000) 0.684 3.103 ( -1.043 -0.602 0.000) 1.204 3.451 ( -2.787 -1.609 0.000) 3.218 6.180 ( -0.306 -0.177 0.000) 0.353 6.288 ( 4.560 2.633 0.000) 5.266 9.845 ( -1.963 -1.133 0.000) 2.267 9.890 ( -1.704 -0.984 0.000) 1.968 10.051 ( 2.588 1.494 0.000) 2.988 10.309 ( 0.331 0.191 0.000) 0.382 ======================= Grid point 4 (5/76) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( -10.094 -5.828 0.000) 11.655 1.592 ( 12.092 6.981 0.000) 13.963 1.606 ( 13.248 7.649 0.000) 15.297 2.043 ( 1.447 0.835 0.000) 1.671 2.122 ( 0.577 0.333 0.000) 0.667 2.407 ( -3.269 -1.887 0.000) 3.775 2.423 ( 2.287 1.320 0.000) 2.640 2.497 ( 16.166 9.334 0.000) 18.667 2.565 ( -0.814 -0.470 0.000) 0.939 2.640 ( -0.890 -0.514 0.000) 1.027 3.116 ( 1.400 0.808 0.000) 1.617 3.410 ( -0.502 -0.290 0.000) 0.580 6.172 ( -0.294 -0.170 0.000) 0.340 6.385 ( 3.745 2.162 0.000) 4.324 9.791 ( -2.631 -1.519 0.000) 3.037 9.853 ( -1.455 -0.840 0.000) 1.680 10.095 ( 1.221 0.705 0.000) 1.410 10.316 ( 0.303 0.175 0.000) 0.349 ======================= Grid point 5 (6/76) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -5.979 -3.452 0.000) 6.904 1.832 ( 8.902 5.139 0.000) 10.279 1.849 ( 7.761 4.481 0.000) 8.962 2.070 ( 0.852 0.492 0.000) 0.984 2.108 ( -1.995 -1.152 0.000) 2.303 2.334 ( -2.470 -1.426 0.000) 2.852 2.467 ( 1.477 0.853 0.000) 1.706 2.545 ( -0.819 -0.473 0.000) 0.946 2.617 ( -1.041 -0.601 0.000) 1.202 2.759 ( 6.545 3.778 0.000) 7.557 3.155 ( 2.144 1.238 0.000) 2.476 3.422 ( 1.017 0.587 0.000) 1.174 6.167 ( -0.171 -0.099 0.000) 0.198 6.452 ( 2.079 1.200 0.000) 2.401 9.738 ( -1.825 -1.053 0.000) 2.107 9.826 ( -0.925 -0.534 0.000) 1.068 10.109 ( 0.165 0.095 0.000) 0.190 10.323 ( 0.283 0.163 0.000) 0.327 ======================= Grid point 6 (7/76) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 0.000 0.000 0.000) 0.000 1.940 ( 0.000 0.000 0.000) 0.000 1.967 ( -0.000 -0.000 0.000) 0.000 2.052 ( 0.000 0.000 0.000) 0.000 2.080 ( 0.000 0.000 0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.485 ( 0.000 0.000 0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.823 ( 0.000 0.000 0.000) 0.000 3.189 ( 0.000 0.000 0.000) 0.000 3.435 ( 0.000 0.000 0.000) 0.000 6.165 ( 0.000 0.000 0.000) 0.000 6.476 ( 0.000 0.000 0.000) 0.000 9.716 ( 0.000 0.000 0.000) 0.000 9.814 ( 0.000 0.000 0.000) 0.000 10.110 ( 0.000 0.000 0.000) 0.000 10.327 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 14 (8/76) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 10.872 18.831 0.000) 21.744 0.782 ( 10.674 18.488 0.000) 21.349 1.245 ( 17.125 29.661 0.000) 34.249 1.668 ( -6.383 -11.056 0.000) 12.766 1.941 ( -0.291 -0.504 0.000) 0.582 2.048 ( 1.914 3.316 0.000) 3.829 2.321 ( 1.519 2.632 0.000) 3.039 2.378 ( 2.291 3.969 0.000) 4.583 2.540 ( 1.191 2.063 0.000) 2.382 2.672 ( -0.212 -0.367 0.000) 0.424 3.210 ( -3.039 -5.264 0.000) 6.078 3.531 ( -1.622 -2.810 0.000) 3.245 6.150 ( 2.276 3.943 0.000) 4.552 6.199 ( -0.141 -0.245 0.000) 0.282 9.885 ( -0.477 -0.827 0.000) 0.955 9.929 ( -0.313 -0.542 0.000) 0.625 9.973 ( 1.541 2.669 0.000) 3.082 10.292 ( 0.118 0.205 0.000) 0.237 ======================= Grid point 15 (9/76) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 13.041 15.853 0.000) 20.527 1.141 ( 11.876 13.837 0.000) 18.234 1.426 ( -9.412 -9.088 0.000) 13.083 1.823 ( 19.653 22.103 0.000) 29.576 1.940 ( 1.955 -2.632 0.000) 3.278 2.116 ( 1.194 4.717 0.000) 4.866 2.378 ( 0.784 4.713 0.000) 4.778 2.448 ( 2.196 0.681 0.000) 2.300 2.569 ( 0.558 0.549 0.000) 0.782 2.665 ( -0.362 -0.031 0.000) 0.363 3.117 ( -2.197 -2.661 0.000) 3.451 3.464 ( -2.238 -3.775 0.000) 4.388 6.191 ( -0.585 0.539 0.000) 0.796 6.243 ( 3.839 3.260 0.000) 5.036 9.864 ( -1.114 -0.789 0.000) 1.365 9.908 ( -1.298 -0.936 0.000) 1.600 10.031 ( 1.983 2.615 0.000) 3.282 10.293 ( 0.436 -1.070 0.000) 1.156 ======================= Grid point 16 (10/76) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( -10.482 -4.879 0.000) 11.562 1.469 ( 11.301 9.314 0.000) 14.644 1.493 ( 11.938 13.231 0.000) 17.821 1.953 ( 3.454 -4.206 0.000) 5.442 2.174 ( -0.258 5.102 0.000) 5.109 2.317 ( 16.104 13.873 0.000) 21.256 2.421 ( -0.619 0.251 0.000) 0.667 2.463 ( -0.398 4.231 0.000) 4.250 2.569 ( -0.383 -0.639 0.000) 0.745 2.661 ( -0.748 0.993 0.000) 1.244 3.100 ( 1.007 0.307 0.000) 1.052 3.396 ( -0.682 -3.820 0.000) 3.880 6.186 ( -0.720 0.860 0.000) 1.121 6.339 ( 3.933 2.417 0.000) 4.616 9.829 ( -2.394 -0.434 0.000) 2.433 9.872 ( -1.688 -0.853 0.000) 1.892 10.081 ( 1.319 1.330 0.000) 1.874 10.288 ( 1.155 -2.413 0.000) 2.675 ======================= Grid point 17 (11/76) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -9.246 -0.425 0.000) 9.256 1.722 ( 9.629 5.227 0.000) 10.956 1.785 ( 8.273 10.255 0.000) 13.176 1.971 ( 3.595 -4.637 0.000) 5.867 2.202 ( -2.329 4.793 0.000) 5.329 2.358 ( -2.460 -2.295 0.000) 3.365 2.507 ( -0.646 6.585 0.000) 6.617 2.549 ( -0.706 -1.220 0.000) 1.410 2.636 ( 2.225 2.496 0.000) 3.343 2.679 ( 5.312 5.903 0.000) 7.941 3.129 ( 1.774 0.624 0.000) 1.881 3.382 ( 2.465 -2.340 0.000) 3.399 6.183 ( -0.881 1.314 0.000) 1.582 6.417 ( 3.080 1.046 0.000) 3.253 9.779 ( -3.074 0.427 0.000) 3.104 9.839 ( -1.286 -0.575 0.000) 1.409 10.099 ( 0.445 -0.460 0.000) 0.639 10.288 ( 1.949 -2.972 0.000) 3.554 ======================= Grid point 18 (12/76) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( -5.919 4.266 0.000) 7.296 1.886 ( 7.589 -2.808 0.000) 8.092 1.958 ( 1.781 6.395 0.000) 6.638 1.979 ( 0.896 -1.688 0.000) 1.911 2.194 ( -3.724 4.872 0.000) 6.133 2.311 ( -1.058 -0.705 0.000) 1.271 2.530 ( -0.050 -1.067 0.000) 1.069 2.548 ( -2.627 7.123 0.000) 7.592 2.627 ( -1.788 1.395 0.000) 2.268 2.794 ( 2.728 -0.190 0.000) 2.734 3.172 ( 1.924 0.320 0.000) 1.950 3.408 ( 2.210 -1.841 0.000) 2.877 6.182 ( -0.972 1.612 0.000) 1.882 6.461 ( 1.518 -0.355 0.000) 1.559 9.743 ( -2.126 1.623 0.000) 2.675 9.819 ( -0.592 -0.075 0.000) 0.597 10.096 ( 0.586 -1.446 0.000) 1.560 10.293 ( 2.020 -3.154 0.000) 3.746 ======================= Grid point 27 (13/76) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( -4.796 -8.306 0.000) 9.591 1.410 ( 7.360 12.749 0.000) 14.721 1.457 ( 9.525 16.497 0.000) 19.049 1.895 ( -0.928 -1.608 0.000) 1.856 2.203 ( 2.238 3.877 0.000) 4.477 2.243 ( 11.158 19.326 0.000) 22.316 2.431 ( -1.230 -2.131 0.000) 2.460 2.493 ( 3.680 6.374 0.000) 7.360 2.569 ( -0.344 -0.595 0.000) 0.687 2.673 ( 0.578 1.002 0.000) 1.157 3.092 ( 0.132 0.229 0.000) 0.265 3.378 ( -2.597 -4.498 0.000) 5.194 6.201 ( 0.317 0.550 0.000) 0.635 6.313 ( 2.095 3.629 0.000) 4.191 9.848 ( -0.514 -0.889 0.000) 1.027 9.886 ( -0.787 -1.364 0.000) 1.575 10.079 ( 1.138 1.971 0.000) 2.276 10.259 ( -1.308 -2.265 0.000) 2.615 ======================= Grid point 28 (14/76) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( -6.105 -0.943 0.000) 6.178 1.624 ( 6.772 4.925 0.000) 8.374 1.763 ( 8.406 13.805 0.000) 16.162 1.888 ( 2.168 -1.044 0.000) 2.406 2.263 ( 0.262 3.735 0.000) 3.744 2.373 ( -2.052 -2.600 0.000) 3.312 2.528 ( 5.819 6.866 0.000) 9.000 2.547 ( -0.809 -1.613 0.000) 1.805 2.641 ( 3.387 10.861 0.000) 11.377 2.701 ( 0.338 3.018 0.000) 3.037 3.113 ( 0.971 0.945 0.000) 1.355 3.312 ( 0.774 -4.233 0.000) 4.303 6.213 ( -0.300 1.753 0.000) 1.779 6.379 ( 2.462 1.489 0.000) 2.878 9.828 ( -1.460 0.193 0.000) 1.473 9.858 ( -1.329 -0.459 0.000) 1.406 10.098 ( -0.485 0.364 0.000) 0.606 10.217 ( 0.946 -4.622 0.000) 4.718 ======================= Grid point 29 (15/76) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( -6.524 5.760 0.000) 8.703 1.722 ( 5.774 -5.728 0.000) 8.133 1.953 ( 3.096 3.240 0.000) 4.481 1.997 ( 4.043 11.065 0.000) 11.781 2.285 ( -1.874 3.600 0.000) 4.059 2.324 ( -1.368 -1.133 0.000) 1.776 2.517 ( -0.360 -2.043 0.000) 2.074 2.623 ( 1.530 1.706 0.000) 2.291 2.712 ( -2.788 7.286 0.000) 7.801 2.773 ( 0.347 4.201 0.000) 4.215 3.140 ( 1.786 0.263 0.000) 1.805 3.325 ( 4.086 -3.306 0.000) 5.256 6.223 ( -1.059 2.646 0.000) 2.850 6.423 ( 2.113 -0.517 0.000) 2.176 9.807 ( -2.210 2.168 0.000) 3.096 9.834 ( -1.253 0.273 0.000) 1.282 10.075 ( -0.653 -1.978 0.000) 2.083 10.205 ( 2.995 -5.248 0.000) 6.042 ======================= Grid point 30 (16/76) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( -5.318 9.211 0.000) 10.636 1.739 ( 5.373 -9.306 0.000) 10.746 2.005 ( -0.968 1.676 0.000) 1.936 2.092 ( -4.046 7.007 0.000) 8.091 2.282 ( -2.366 4.097 0.000) 4.731 2.307 ( -0.078 0.136 0.000) 0.157 2.503 ( 0.953 -1.650 0.000) 1.906 2.636 ( 0.907 -1.570 0.000) 1.813 2.732 ( -6.100 10.565 0.000) 12.200 2.783 ( -0.318 0.551 0.000) 0.636 3.162 ( 0.742 -1.286 0.000) 1.485 3.349 ( 2.452 -4.246 0.000) 4.903 6.227 ( -1.638 2.837 0.000) 3.276 6.439 ( 1.045 -1.811 0.000) 2.091 9.798 ( -2.188 3.790 0.000) 4.376 9.824 ( -0.330 0.572 0.000) 0.661 10.057 ( 1.303 -2.257 0.000) 2.606 10.206 ( 3.146 -5.450 0.000) 6.293 ======================= Grid point 41 (17/76) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 1.392 2.412 0.000) 2.785 1.628 ( -1.815 -3.143 0.000) 3.629 1.942 ( 2.913 5.045 0.000) 5.825 2.021 ( 6.912 11.972 0.000) 13.824 2.320 ( 1.222 2.117 0.000) 2.444 2.331 ( -0.892 -1.545 0.000) 1.784 2.508 ( -1.283 -2.222 0.000) 2.566 2.604 ( 0.388 0.671 0.000) 0.775 2.763 ( 1.828 3.166 0.000) 3.656 2.831 ( 4.494 7.784 0.000) 8.988 3.128 ( 0.200 0.347 0.000) 0.401 3.253 ( -0.762 -1.320 0.000) 1.524 6.251 ( 1.152 1.995 0.000) 2.303 6.397 ( 0.221 0.383 0.000) 0.442 9.831 ( 0.097 0.169 0.000) 0.195 9.860 ( 0.383 0.663 0.000) 0.766 10.093 ( -0.805 -1.394 0.000) 1.610 10.121 ( -2.399 -4.156 0.000) 4.798 ======================= Grid point 42 (18/76) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( -3.134 9.236 0.000) 9.753 1.564 ( 2.745 -9.339 0.000) 9.734 2.025 ( 1.218 3.041 0.000) 3.276 2.213 ( 1.288 10.663 0.000) 10.741 2.312 ( -0.445 -0.202 0.000) 0.489 2.349 ( -0.859 3.102 0.000) 3.219 2.469 ( 0.036 -2.771 0.000) 2.771 2.569 ( 0.362 -6.104 0.000) 6.115 2.814 ( 0.072 3.312 0.000) 3.312 2.933 ( -3.283 10.399 0.000) 10.904 3.132 ( 0.960 -0.952 0.000) 1.352 3.248 ( 2.958 -4.880 0.000) 5.707 6.283 ( -0.745 3.291 0.000) 3.375 6.398 ( 1.019 -2.019 0.000) 2.262 9.837 ( -0.161 0.876 0.000) 0.890 9.876 ( -1.366 3.835 0.000) 4.071 10.029 ( -1.715 -2.372 0.000) 2.927 10.093 ( 2.913 -5.828 0.000) 6.515 ======================= Grid point 54 (19/76) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( -5.033 -8.717 0.000) 10.065 1.370 ( 5.033 8.717 0.000) 10.065 2.056 ( -0.000 -0.000 0.000) 0.000 2.310 ( -0.000 -0.000 0.000) 0.000 2.410 ( -1.562 -2.706 0.000) 3.124 2.410 ( 1.562 2.706 0.000) 3.124 2.412 ( -4.673 -8.095 0.000) 9.347 2.412 ( 4.673 8.095 0.000) 9.347 2.852 ( -0.000 -0.000 0.000) 0.000 3.118 ( -0.096 -0.165 0.000) 0.191 3.118 ( 0.096 0.165 0.000) 0.191 3.124 ( -0.000 -0.000 0.000) 0.000 6.347 ( -1.519 -2.631 0.000) 3.038 6.347 ( 1.519 2.631 0.000) 3.038 9.848 ( -0.000 -0.000 0.000) 0.000 9.946 ( -0.000 -0.000 0.000) 0.000 10.002 ( -0.441 -0.764 0.000) 0.882 10.002 ( 0.441 0.764 0.000) 0.882 ======================= Grid point 157 (20/76) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 0.000 0.000 23.486) 23.486 0.445 ( -0.000 0.000 23.486) 23.486 0.576 ( 0.000 0.000 30.424) 30.424 1.812 ( 0.000 0.000 -11.518) 11.518 1.812 ( -0.000 0.000 -11.518) 11.518 2.334 ( 0.000 0.000 -12.954) 12.954 2.358 ( 0.000 -0.000 7.016) 7.016 2.358 ( 0.000 0.000 7.016) 7.016 2.673 ( 0.000 0.000 -0.951) 0.951 2.673 ( -0.000 0.000 -0.951) 0.951 3.401 ( 0.000 0.000 5.476) 5.476 3.542 ( 0.000 0.000 1.636) 1.636 6.100 ( 0.000 0.000 3.842) 3.842 6.327 ( 0.000 -0.000 -0.116) 0.116 9.907 ( 0.000 -0.000 0.384) 0.384 9.907 ( 0.000 -0.000 0.384) 0.384 9.944 ( 0.000 0.000 -0.227) 0.227 9.944 ( 0.000 -0.000 -0.227) 0.227 ======================= Grid point 158 (21/76) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 12.771 7.373 8.420) 16.982 0.617 ( 12.941 7.472 16.267) 22.089 1.003 ( 23.837 13.763 21.207) 34.747 1.711 ( -7.798 -4.502 -11.576) 14.666 1.828 ( 1.408 0.813 -10.907) 11.028 2.366 ( 0.650 0.375 6.741) 6.783 2.384 ( 1.900 1.097 2.331) 3.201 2.399 ( 4.180 2.413 -5.167) 7.070 2.463 ( -9.846 -5.684 19.136) 22.259 2.670 ( -0.263 -0.152 -0.887) 0.938 3.337 ( -5.329 -3.077 4.234) 7.470 3.497 ( -2.665 -1.539 -3.729) 4.835 6.133 ( 2.760 1.594 3.916) 5.049 6.275 ( -2.242 -1.294 3.886) 4.670 9.900 ( -0.553 -0.319 0.405) 0.756 9.932 ( 2.093 1.208 0.542) 2.476 9.941 ( -0.394 -0.227 -0.257) 0.522 10.104 ( 7.944 4.587 -8.917) 12.793 ======================= Grid point 159 (22/76) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 18.111 10.456 -2.246) 21.033 0.955 ( 15.884 9.171 9.215) 20.526 1.494 ( -5.931 -3.425 -6.014) 9.115 1.557 ( 19.413 11.208 9.094) 24.190 1.873 ( 2.514 1.451 -9.179) 9.627 2.301 ( -3.158 -1.823 20.475) 20.797 2.387 ( 1.204 0.695 5.901) 6.062 2.438 ( 1.975 1.140 -1.537) 2.750 2.533 ( 5.412 3.125 1.569) 6.443 2.662 ( -0.418 -0.242 -0.756) 0.897 3.186 ( -7.060 -4.076 0.615) 8.175 3.434 ( -2.905 -1.677 -7.696) 8.395 6.213 ( 3.630 2.096 4.220) 5.948 6.252 ( 0.313 0.181 4.425) 4.440 9.882 ( -1.054 -0.609 0.392) 1.279 9.923 ( -1.235 -0.713 -0.266) 1.451 9.994 ( 3.120 1.801 0.879) 3.708 10.226 ( 3.291 1.900 -6.107) 7.193 ======================= Grid point 160 (23/76) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 12.437 7.181 -1.307) 14.421 1.297 ( -4.906 -2.832 -3.207) 6.510 1.313 ( 15.256 8.808 5.213) 18.371 1.937 ( 2.993 1.728 -6.668) 7.510 2.016 ( 15.546 8.975 2.564) 18.133 2.289 ( 3.081 1.779 14.884) 15.304 2.419 ( 1.521 0.878 4.536) 4.864 2.466 ( 0.258 0.149 -0.717) 0.777 2.601 ( -0.277 -0.160 4.092) 4.104 2.651 ( -0.581 -0.336 -0.670) 0.948 3.077 ( -1.372 -0.792 -2.848) 3.259 3.372 ( -2.219 -1.281 -7.996) 8.397 6.239 ( 0.184 0.106 5.781) 5.785 6.327 ( 4.482 2.588 3.798) 6.420 9.849 ( -1.950 -1.126 0.363) 2.281 9.887 ( -1.726 -0.997 -0.261) 2.010 10.062 ( 2.702 1.560 1.179) 3.335 10.276 ( 1.406 0.812 -3.223) 3.608 ======================= Grid point 161 (24/76) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -5.724 -3.305 8.368) 10.663 1.572 ( 12.686 7.324 -2.051) 14.791 1.632 ( 12.448 7.187 2.779) 14.640 2.003 ( 2.642 1.525 -3.974) 5.010 2.154 ( -0.168 -0.097 2.910) 2.916 2.429 ( -2.333 -1.347 2.024) 3.369 2.454 ( 1.465 0.846 2.906) 3.362 2.499 ( 9.085 5.245 -0.033) 10.490 2.564 ( -0.346 -0.200 0.564) 0.692 2.634 ( -0.909 -0.525 -0.672) 1.246 3.104 ( 2.465 1.423 -1.165) 3.076 3.353 ( 0.789 0.455 -5.735) 5.807 6.244 ( 0.196 0.113 6.993) 6.997 6.422 ( 3.612 2.085 3.514) 5.454 9.796 ( -2.554 -1.475 0.484) 2.989 9.850 ( -1.536 -0.887 -0.397) 1.818 10.109 ( 1.347 0.778 1.446) 2.123 10.298 ( 0.714 0.412 -1.819) 1.997 ======================= Grid point 162 (25/76) ======================= q-point: ( 0.42 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -2.952 -1.705 16.695) 17.040 1.823 ( 9.379 5.415 -1.073) 10.883 1.862 ( 7.367 4.253 1.372) 8.616 2.052 ( 1.533 0.885 -1.885) 2.586 2.110 ( -3.291 -1.900 0.359) 3.817 2.357 ( -2.761 -1.594 2.163) 3.853 2.482 ( 0.984 0.568 1.524) 1.901 2.528 ( -0.456 -0.263 -1.849) 1.922 2.611 ( -1.046 -0.604 -0.689) 1.390 2.687 ( 4.176 2.411 -7.154) 8.627 3.165 ( 2.705 1.562 1.098) 3.310 3.393 ( 1.991 1.150 -2.903) 3.703 6.247 ( 0.118 0.068 7.886) 7.887 6.486 ( 1.976 1.141 3.206) 3.935 9.744 ( -1.765 -1.019 0.661) 2.142 9.820 ( -0.986 -0.569 -0.580) 1.278 10.126 ( 0.269 0.155 1.720) 1.748 10.311 ( 0.392 0.227 -1.316) 1.392 ======================= Grid point 163 (26/76) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 0.000 0.000 19.882) 19.882 1.949 ( 0.000 0.000 0.898) 0.898 1.982 ( -0.000 -0.000 1.510) 1.510 2.021 ( 0.000 0.000 -2.966) 2.966 2.069 ( 0.000 0.000 -1.100) 1.100 2.324 ( 0.000 0.000 1.320) 1.320 2.494 ( 0.000 0.000 0.963) 0.963 2.523 ( 0.000 0.000 -1.095) 1.095 2.596 ( 0.000 0.000 -0.675) 0.675 2.728 ( 0.000 0.000 -9.628) 9.628 3.202 ( 0.000 0.000 1.476) 1.476 3.418 ( 0.000 0.000 -1.831) 1.831 6.249 ( 0.000 0.000 8.209) 8.209 6.509 ( 0.000 0.000 3.074) 3.074 9.723 ( 0.000 0.000 0.737) 0.737 9.808 ( 0.000 0.000 -0.657) 0.657 10.128 ( 0.000 0.000 1.847) 1.847 10.315 ( 0.000 0.000 -1.218) 1.218 ======================= Grid point 171 (27/76) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 10.411 18.033 -1.124) 20.853 0.861 ( 9.099 15.759 10.675) 21.098 1.403 ( 13.676 23.687 14.478) 30.947 1.565 ( -5.444 -9.429 -10.176) 14.903 1.855 ( 1.126 1.950 -9.317) 9.585 2.325 ( -2.369 -4.104 20.721) 21.256 2.395 ( 0.766 1.327 6.876) 7.044 2.420 ( 1.138 1.970 0.028) 2.275 2.491 ( 3.192 5.529 -1.302) 6.516 2.666 ( -0.115 -0.199 -0.658) 0.697 3.230 ( -4.129 -7.152 1.826) 8.457 3.449 ( -1.795 -3.109 -7.085) 7.943 6.191 ( 2.322 4.022 4.007) 6.134 6.252 ( -0.399 -0.692 4.449) 4.520 9.889 ( -0.470 -0.815 0.418) 1.029 9.929 ( -0.369 -0.640 -0.109) 0.746 9.978 ( 1.663 2.881 0.614) 3.383 10.199 ( 2.211 3.829 -7.152) 8.408 ======================= Grid point 172 (28/76) ======================= q-point: ( 0.17 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 12.752 14.623 -2.851) 19.611 1.194 ( 11.835 14.339 6.303) 19.632 1.372 ( -6.978 -6.779 -5.376) 11.115 1.839 ( 10.883 9.469 1.730) 14.529 1.926 ( 6.684 8.500 -2.321) 11.059 2.289 ( -0.095 1.148 16.686) 16.725 2.430 ( 0.196 3.234 4.242) 5.338 2.455 ( 1.372 0.625 -0.818) 1.715 2.585 ( 2.268 1.564 3.386) 4.365 2.661 ( -0.460 0.161 -0.350) 0.600 3.099 ( -3.261 -3.778 -2.030) 5.388 3.382 ( -1.997 -3.480 -8.192) 9.122 6.245 ( -0.217 0.748 5.167) 5.226 6.284 ( 3.731 3.280 3.995) 6.375 9.868 ( -1.146 -0.773 0.408) 1.441 9.907 ( -1.345 -0.879 -0.175) 1.616 10.040 ( 2.129 2.587 0.914) 3.473 10.249 ( 1.572 0.265 -4.010) 4.315 ======================= Grid point 173 (29/76) ======================= q-point: ( 0.25 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( -6.388 -2.801 3.360) 7.742 1.447 ( 11.730 10.554 -2.199) 15.932 1.526 ( 11.181 12.286 3.443) 16.965 1.928 ( 3.854 -2.099 -2.892) 5.255 2.179 ( 2.681 6.368 0.933) 6.972 2.384 ( 6.862 6.466 5.617) 10.975 2.445 ( 0.506 -0.447 2.683) 2.767 2.492 ( 0.090 5.465 2.722) 6.106 2.574 ( -1.738 -2.234 1.384) 3.151 2.658 ( -0.867 1.325 -0.335) 1.618 3.078 ( 1.697 0.921 -2.232) 2.951 3.329 ( 0.199 -2.928 -6.847) 7.449 6.250 ( -0.178 0.991 6.263) 6.344 6.378 ( 3.762 2.431 3.761) 5.849 9.833 ( -2.371 -0.428 0.393) 2.441 9.870 ( -1.785 -0.787 -0.213) 1.962 10.092 ( 1.519 1.213 1.119) 2.243 10.267 ( 1.639 -1.795 -2.113) 3.220 ======================= Grid point 174 (30/76) ======================= q-point: ( 0.33 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( -5.182 0.742 12.200) 13.276 1.714 ( 9.608 6.353 -0.892) 11.553 1.800 ( 7.896 9.542 1.606) 12.489 1.966 ( 3.878 -3.520 -0.786) 5.296 2.202 ( -3.417 3.578 0.186) 4.951 2.379 ( -2.191 -2.706 2.219) 4.129 2.509 ( -0.277 2.377 -1.261) 2.705 2.537 ( -0.482 1.396 -0.251) 1.498 2.615 ( 2.544 3.140 -2.229) 4.616 2.665 ( 0.550 4.146 -0.956) 4.290 3.130 ( 2.712 1.198 0.163) 2.969 3.344 ( 3.493 -1.273 -3.807) 5.322 6.257 ( -0.368 1.225 7.210) 7.322 6.453 ( 2.900 1.039 3.423) 4.605 9.784 ( -2.982 0.388 0.494) 3.048 9.836 ( -1.427 -0.492 -0.360) 1.551 10.113 ( 0.693 -0.554 1.403) 1.660 10.276 ( 2.039 -2.684 -1.304) 3.614 ======================= Grid point 175 (31/76) ======================= q-point: ( 0.42 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -3.559 3.373 17.613) 18.282 1.887 ( 7.079 -1.500 -0.000) 7.236 1.958 ( 1.719 3.700 0.166) 4.083 1.995 ( 1.502 1.142 1.416) 2.360 2.164 ( -4.353 3.632 -2.638) 6.253 2.329 ( -1.100 -1.047 1.233) 1.956 2.509 ( 0.183 -0.671 -1.794) 1.924 2.561 ( -2.104 6.039 0.869) 6.453 2.612 ( -1.541 0.456 -2.213) 2.735 2.723 ( 0.711 1.434 -6.382) 6.580 3.184 ( 2.040 0.250 1.331) 2.449 3.389 ( 2.568 -1.438 -1.954) 3.533 6.261 ( -0.619 1.291 7.737) 7.869 6.494 ( 1.421 -0.326 3.174) 3.493 9.749 ( -2.038 1.526 0.595) 2.615 9.815 ( -0.703 0.048 -0.486) 0.856 10.112 ( 0.734 -1.539 1.672) 2.388 10.283 ( 1.978 -3.020 -1.112) 3.778 ======================= Grid point 184 (32/76) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -2.799 -4.848 0.501) 5.620 1.396 ( 8.031 13.910 -1.755) 16.157 1.492 ( 8.834 15.301 3.615) 18.034 1.877 ( -0.024 -0.042 -1.921) 1.921 2.181 ( 5.575 9.656 -0.166) 11.151 2.365 ( 4.223 7.314 10.262) 13.291 2.437 ( -1.000 -1.731 -0.199) 2.009 2.527 ( 3.301 5.718 3.309) 7.385 2.575 ( -1.350 -2.339 1.676) 3.179 2.675 ( 0.739 1.280 -0.001) 1.478 3.068 ( 0.467 0.808 -2.520) 2.688 3.308 ( -2.047 -3.545 -7.206) 8.288 6.260 ( 0.485 0.839 5.777) 5.858 6.355 ( 2.069 3.584 3.983) 5.744 9.852 ( -0.526 -0.910 0.403) 1.126 9.885 ( -0.760 -1.316 -0.067) 1.521 10.086 ( 1.094 1.895 0.788) 2.325 10.236 ( -0.813 -1.408 -2.173) 2.715 ======================= Grid point 185 (33/76) ======================= q-point: ( 0.25 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -3.085 0.803 7.564) 8.208 1.635 ( 7.027 7.247 0.602) 10.113 1.777 ( 7.896 12.792 1.458) 15.104 1.884 ( 2.289 -1.119 -0.502) 2.597 2.272 ( -0.398 3.358 1.021) 3.532 2.383 ( -1.796 -3.104 0.988) 3.720 2.512 ( 2.107 2.991 -1.766) 4.063 2.530 ( 0.676 -0.856 -1.260) 1.667 2.658 ( 2.051 9.465 1.631) 9.821 2.705 ( 0.191 3.261 0.303) 3.280 3.106 ( 1.574 1.651 -0.676) 2.379 3.268 ( 1.829 -2.840 -4.372) 5.525 6.277 ( 0.024 1.665 6.335) 6.550 6.418 ( 2.298 1.495 3.767) 4.659 9.831 ( -1.455 0.162 0.357) 1.507 9.858 ( -1.416 -0.362 -0.033) 1.462 10.105 ( -0.254 0.128 0.729) 0.783 10.207 ( 1.075 -4.091 -1.013) 4.349 ======================= Grid point 186 (34/76) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( -3.909 5.209 12.964) 14.508 1.751 ( 5.041 -3.919 2.874) 7.002 1.949 ( 3.496 4.078 -0.589) 5.404 2.002 ( 4.370 9.669 0.299) 10.615 2.262 ( -3.426 2.398 -1.780) 4.545 2.336 ( -1.008 -1.538 0.832) 2.019 2.492 ( -0.047 -1.973 -2.559) 3.231 2.582 ( 1.521 -0.454 -4.640) 4.904 2.719 ( -2.921 7.755 0.635) 8.311 2.757 ( -1.158 5.487 -1.046) 5.704 3.147 ( 2.189 0.336 0.806) 2.356 3.306 ( 4.464 -2.581 -1.981) 5.524 6.291 ( -0.663 2.196 6.672) 7.055 6.460 ( 1.929 -0.436 3.492) 4.013 9.810 ( -2.178 2.060 0.322) 3.015 9.833 ( -1.370 0.427 -0.096) 1.438 10.085 ( -0.296 -2.150 1.102) 2.434 10.198 ( 2.849 -4.983 -0.741) 5.787 ======================= Grid point 187 (35/76) ======================= q-point: ( 0.42 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( -4.074 7.056 14.868) 16.954 1.769 ( 4.516 -7.823 3.075) 9.542 2.012 ( -1.312 2.272 0.379) 2.651 2.097 ( -3.340 5.784 0.723) 6.718 2.234 ( -2.066 3.578 -4.221) 5.907 2.318 ( 0.074 -0.128 -0.005) 0.148 2.482 ( 1.029 -1.782 -1.973) 2.851 2.585 ( 1.512 -2.618 -5.630) 6.390 2.738 ( -5.881 10.187 0.536) 11.775 2.766 ( -1.842 3.190 -1.106) 3.846 3.172 ( 0.844 -1.463 1.054) 1.991 3.335 ( 2.359 -4.086 -1.453) 4.937 6.296 ( -1.277 2.212 6.778) 7.244 6.474 ( 0.953 -1.651 3.367) 3.869 9.801 ( -2.079 3.602 0.279) 4.168 9.823 ( -0.460 0.797 -0.107) 0.927 10.070 ( 1.427 -2.471 1.351) 3.157 10.199 ( 3.032 -5.252 -0.772) 6.113 ======================= Grid point 198 (36/76) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 1.878 3.253 10.192) 10.862 1.677 ( -1.255 -2.174 4.857) 5.467 1.937 ( 3.355 5.810 -0.783) 6.755 2.015 ( 6.323 10.951 -0.655) 12.663 2.315 ( 0.533 0.924 -0.299) 1.108 2.329 ( -1.144 -1.981 -0.233) 2.300 2.481 ( -1.263 -2.187 -2.730) 3.718 2.560 ( -0.144 -0.249 -4.562) 4.571 2.771 ( 1.952 3.382 0.865) 4.000 2.830 ( 4.262 7.382 -0.067) 8.524 3.132 ( 0.388 0.673 0.355) 0.854 3.234 ( -0.245 -0.425 -1.881) 1.943 6.312 ( 1.025 1.775 6.008) 6.348 6.436 ( 0.226 0.391 3.781) 3.808 9.834 ( 0.108 0.188 0.348) 0.410 9.861 ( 0.366 0.634 0.039) 0.733 10.095 ( -0.871 -1.509 0.254) 1.761 10.120 ( -2.220 -3.845 -0.096) 4.441 ======================= Grid point 199 (37/76) ======================= q-point: ( 0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( -2.083 7.937 11.260) 13.933 1.622 ( 2.136 -7.971 5.964) 10.182 2.040 ( 1.577 3.966 1.182) 4.429 2.190 ( 1.708 8.953 -2.479) 9.446 2.296 ( -1.776 0.969 -2.274) 3.044 2.322 ( -0.509 0.271 -2.379) 2.448 2.447 ( 0.246 -2.406 -2.130) 3.223 2.524 ( 0.170 -4.898 -4.400) 6.586 2.826 ( -0.229 3.888 1.185) 4.071 2.931 ( -3.013 10.177 -0.305) 10.618 3.138 ( 0.986 -1.096 0.638) 1.606 3.237 ( 2.940 -4.632 -1.108) 5.597 6.340 ( -0.551 2.710 5.621) 6.264 6.437 ( 0.891 -1.771 3.823) 4.307 9.840 ( -0.261 1.031 0.363) 1.124 9.875 ( -1.365 3.644 -0.107) 3.893 10.036 ( -1.321 -2.536 0.731) 2.951 10.091 ( 2.649 -5.571 -0.220) 6.173 ======================= Grid point 211 (38/76) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -4.345 -7.526 8.687) 12.288 1.456 ( 4.345 7.526 8.687) 12.288 2.081 ( -0.000 -0.000 2.557) 2.557 2.302 ( -0.000 -0.000 -0.980) 0.980 2.323 ( -1.313 -2.274 -7.001) 7.477 2.323 ( 1.313 2.274 -7.001) 7.477 2.428 ( -1.250 -2.165 -0.394) 2.531 2.428 ( 1.250 2.165 -0.394) 2.531 2.869 ( -0.000 -0.000 1.875) 1.875 3.106 ( -0.000 -0.000 -1.899) 1.899 3.122 ( -0.067 -0.117 0.372) 0.395 3.122 ( 0.067 0.117 0.372) 0.395 6.393 ( -1.287 -2.229 4.550) 5.228 6.393 ( 1.287 2.229 4.550) 5.228 9.854 ( -0.000 -0.000 0.593) 0.593 9.938 ( -0.000 -0.000 -0.776) 0.776 10.007 ( -0.381 -0.660 0.503) 0.913 10.007 ( 0.381 0.660 0.503) 0.913 ======================= Grid point 314 (39/76) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 0.000 0.000 21.481) 21.481 0.864 ( -0.000 0.000 21.481) 21.481 1.119 ( 0.000 0.000 27.957) 27.957 1.556 ( 0.000 -0.000 -15.608) 15.608 1.556 ( 0.000 0.000 -15.608) 15.608 2.022 ( 0.000 -0.000 -20.001) 20.001 2.486 ( 0.000 0.000 6.238) 6.238 2.486 ( 0.000 -0.000 6.238) 6.238 2.644 ( 0.000 -0.000 -2.337) 2.337 2.644 ( 0.000 0.000 -2.337) 2.337 3.504 ( 0.000 -0.000 4.863) 4.863 3.571 ( 0.000 0.000 1.028) 1.028 6.188 ( 0.000 0.000 5.057) 5.057 6.315 ( 0.000 0.000 -1.339) 1.339 9.916 ( 0.000 0.000 0.607) 0.607 9.916 ( 0.000 -0.000 0.607) 0.607 9.938 ( -0.000 -0.000 -0.450) 0.450 9.938 ( 0.000 0.000 -0.450) 0.450 ======================= Grid point 315 (40/76) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -1.470 -0.848 18.967) 19.043 0.952 ( 7.379 4.260 18.708) 20.557 1.412 ( 17.386 10.038 21.675) 29.544 1.446 ( -7.169 -4.139 -16.182) 18.176 1.586 ( 2.597 1.499 -14.707) 15.009 2.141 ( 8.039 4.641 -16.307) 18.764 2.489 ( 0.287 0.166 6.064) 6.073 2.517 ( 2.953 1.705 6.393) 7.245 2.637 ( -0.482 -0.278 2.199) 2.268 2.642 ( -0.133 -0.077 -2.232) 2.238 3.416 ( -7.414 -4.281 3.674) 9.317 3.469 ( -7.701 -4.446 -0.105) 8.893 6.220 ( 2.709 1.564 4.856) 5.776 6.314 ( 0.137 0.079 0.468) 0.494 9.910 ( -0.528 -0.305 0.647) 0.888 9.934 ( -0.435 -0.251 -0.498) 0.708 9.946 ( 2.484 1.434 1.007) 3.040 10.007 ( 5.088 2.937 -2.899) 6.551 ======================= Grid point 316 (41/76) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 11.472 6.623 5.839) 14.476 1.172 ( 11.349 6.552 13.341) 18.700 1.293 ( -4.980 -2.875 -12.840) 14.069 1.670 ( 4.614 2.664 -12.284) 13.390 1.808 ( 16.168 9.334 14.876) 23.871 2.304 ( 5.392 3.113 -10.443) 12.158 2.498 ( 0.456 0.263 5.535) 5.560 2.611 ( 1.848 1.067 10.367) 10.584 2.638 ( -0.266 -0.153 -1.996) 2.020 2.643 ( 4.234 2.445 7.862) 9.259 3.192 ( -11.386 -6.574 0.058) 13.148 3.287 ( -7.196 -4.155 -6.944) 10.829 6.300 ( 3.966 2.290 4.396) 6.348 6.330 ( 1.328 0.766 3.215) 3.562 9.892 ( -1.104 -0.637 0.633) 1.423 9.915 ( -1.208 -0.697 -0.507) 1.484 10.018 ( 3.533 2.040 1.743) 4.437 10.124 ( 4.627 2.671 -4.441) 6.947 ======================= Grid point 317 (42/76) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 14.766 8.525 -1.936) 17.159 1.241 ( 0.509 0.294 -3.075) 3.130 1.444 ( 12.117 6.996 8.464) 16.353 1.788 ( 5.539 3.198 -9.004) 11.044 2.113 ( 9.920 5.727 7.142) 13.499 2.380 ( 1.666 0.962 -5.104) 5.455 2.508 ( 0.422 0.243 4.646) 4.672 2.602 ( -1.130 -0.652 14.463) 14.522 2.629 ( -0.499 -0.288 -1.770) 1.862 2.736 ( -2.165 -1.250 9.918) 10.229 2.993 ( -1.774 -1.024 -6.328) 6.651 3.180 ( -1.535 -0.886 -11.947) 12.078 6.357 ( 1.603 0.926 5.842) 6.128 6.402 ( 4.122 2.380 3.386) 5.841 9.858 ( -1.912 -1.104 0.592) 2.285 9.880 ( -1.783 -1.029 -0.489) 2.116 10.094 ( 2.974 1.717 2.244) 4.102 10.208 ( 2.773 1.601 -3.715) 4.905 ======================= Grid point 318 (43/76) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 3.612 2.085 8.702) 9.650 1.519 ( 13.236 7.642 -3.728) 15.732 1.704 ( 10.383 5.995 4.800) 12.915 1.911 ( 5.041 2.911 -5.615) 8.088 2.217 ( -1.115 -0.644 4.026) 4.227 2.415 ( 2.205 1.273 -4.374) 5.061 2.515 ( 0.216 0.125 3.449) 3.458 2.534 ( -6.891 -3.979 4.458) 9.121 2.600 ( -3.346 -1.932 2.371) 4.533 2.614 ( -0.875 -0.505 -1.604) 1.896 3.083 ( 5.720 3.303 -0.565) 6.629 3.223 ( 4.424 2.554 -7.411) 9.001 6.391 ( 1.300 0.751 7.613) 7.760 6.487 ( 3.184 1.838 2.617) 4.513 9.808 ( -2.344 -1.353 0.807) 2.824 9.839 ( -1.756 -1.014 -0.719) 2.152 10.147 ( 1.605 0.926 2.542) 3.146 10.254 ( 1.403 0.810 -2.791) 3.227 ======================= Grid point 319 (44/76) ======================= q-point: ( 0.42 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 2.905 1.677 18.752) 19.050 1.785 ( 10.062 5.810 -3.476) 12.128 1.898 ( 6.287 3.630 2.447) 7.661 2.006 ( 3.062 1.768 -2.898) 4.572 2.128 ( -5.242 -3.026 1.963) 6.363 2.369 ( -5.590 -3.227 -4.599) 7.926 2.474 ( 1.848 1.067 -1.755) 2.763 2.518 ( 0.048 0.028 2.198) 2.199 2.558 ( -1.386 -0.800 -4.466) 4.744 2.591 ( -0.980 -0.566 -1.426) 1.821 3.197 ( 3.885 2.243 2.392) 5.084 3.326 ( 3.734 2.156 -4.000) 5.881 6.414 ( 0.711 0.410 8.717) 8.755 6.543 ( 1.691 0.976 2.013) 2.804 9.761 ( -1.601 -0.925 1.115) 2.159 9.805 ( -1.152 -0.665 -1.034) 1.685 10.169 ( 0.488 0.282 2.833) 2.889 10.276 ( 0.581 0.335 -2.386) 2.479 ======================= Grid point 320 (45/76) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 0.000 0.000 23.034) 23.034 1.949 ( -0.000 -0.000 -5.064) 5.064 1.972 ( 0.000 0.000 1.599) 1.599 2.021 ( 0.000 0.000 2.782) 2.782 2.042 ( 0.000 0.000 -1.801) 1.801 2.298 ( 0.000 0.000 -6.735) 6.735 2.502 ( 0.000 0.000 -1.019) 1.019 2.519 ( 0.000 0.000 1.583) 1.583 2.536 ( 0.000 0.000 -7.382) 7.382 2.578 ( 0.000 0.000 -1.296) 1.296 3.243 ( 0.000 0.000 2.926) 2.926 3.370 ( 0.000 0.000 -3.192) 3.192 6.422 ( 0.000 0.000 9.089) 9.089 6.562 ( 0.000 0.000 1.786) 1.786 9.742 ( 0.000 0.000 1.245) 1.245 9.791 ( 0.000 0.000 -1.166) 1.166 10.174 ( 0.000 0.000 2.977) 2.977 10.282 ( 0.000 0.000 -2.316) 2.316 ======================= Grid point 328 (46/76) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 5.113 8.856 9.257) 13.793 1.106 ( 6.208 10.753 14.771) 19.296 1.327 ( -3.530 -6.114 -14.585) 16.204 1.641 ( 2.470 4.278 -11.801) 12.793 1.708 ( 9.752 16.892 15.816) 25.111 2.268 ( 3.811 6.601 -12.088) 14.291 2.501 ( 0.568 0.984 5.627) 5.740 2.581 ( 2.712 4.697 5.889) 8.006 2.626 ( -0.390 -0.675 8.929) 8.963 2.646 ( 0.457 0.792 -1.314) 1.601 3.262 ( -6.217 -10.768 1.338) 12.505 3.331 ( -4.734 -8.200 -4.664) 10.555 6.276 ( 2.249 3.896 4.497) 6.361 6.323 ( 0.510 0.884 2.557) 2.754 9.900 ( -0.453 -0.785 0.679) 1.133 9.924 ( -0.419 -0.726 -0.437) 0.945 9.997 ( 1.915 3.316 1.405) 4.079 10.091 ( 2.726 4.721 -4.308) 6.948 ======================= Grid point 329 (47/76) ======================= q-point: ( 0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 11.037 12.597 -0.011) 16.748 1.247 ( -1.110 -1.070 -7.435) 7.593 1.350 ( 9.138 11.014 9.950) 17.431 1.738 ( 4.041 3.998 -9.427) 11.008 2.024 ( 9.600 11.340 9.499) 17.635 2.364 ( 2.035 2.521 -6.932) 7.652 2.523 ( 0.075 2.272 4.729) 5.247 2.610 ( -0.686 -0.710 15.092) 15.125 2.638 ( 0.336 0.778 -1.196) 1.466 2.716 ( 3.273 2.728 8.390) 9.410 3.039 ( -6.642 -7.349 -4.322) 10.808 3.193 ( -2.990 -4.611 -11.277) 12.544 6.347 ( 1.057 1.710 4.871) 5.269 6.364 ( 3.330 3.216 3.818) 6.001 9.878 ( -1.236 -0.738 0.653) 1.580 9.901 ( -1.392 -0.774 -0.438) 1.652 10.065 ( 2.486 2.507 1.853) 3.987 10.171 ( 2.733 1.783 -3.939) 5.115 ======================= Grid point 330 (48/76) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 2.236 2.926 3.320) 4.959 1.394 ( 11.874 11.221 -3.365) 16.680 1.614 ( 9.220 9.877 5.822) 14.713 1.847 ( 4.743 2.403 -5.561) 7.694 2.222 ( 3.188 4.824 3.739) 6.886 2.395 ( 0.616 0.467 -3.371) 3.459 2.545 ( -0.599 2.226 4.031) 4.644 2.580 ( -2.660 -1.080 8.123) 8.615 2.644 ( -2.427 0.511 0.197) 2.488 2.647 ( -4.433 -4.605 4.166) 7.630 3.024 ( 4.595 3.320 -3.127) 6.475 3.167 ( 3.035 -0.207 -9.651) 10.120 6.381 ( 1.080 1.431 6.691) 6.927 6.450 ( 3.253 2.347 3.088) 5.063 9.842 ( -2.302 -0.437 0.614) 2.422 9.864 ( -1.990 -0.642 -0.442) 2.137 10.122 ( 1.989 0.867 2.085) 3.009 10.219 ( 2.310 -0.645 -2.849) 3.724 ======================= Grid point 331 (49/76) ======================= q-point: ( 0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 2.763 3.965 13.883) 14.700 1.679 ( 9.976 8.205 -3.385) 13.353 1.841 ( 6.813 7.565 2.650) 10.520 1.937 ( 4.483 -0.340 -2.138) 4.978 2.218 ( -5.225 0.931 1.899) 5.637 2.423 ( -0.080 -0.591 -6.890) 6.916 2.437 ( -3.646 -4.648 3.493) 6.862 2.539 ( -0.352 -1.956 -0.938) 2.198 2.592 ( -2.954 4.784 0.710) 5.667 2.647 ( -2.008 3.570 -1.151) 4.255 3.141 ( 4.972 2.417 1.242) 5.666 3.260 ( 5.632 1.059 -4.746) 7.441 6.409 ( 0.696 1.071 7.939) 8.042 6.516 ( 2.414 1.012 2.409) 3.558 9.796 ( -2.704 0.252 0.793) 2.829 9.826 ( -1.797 -0.270 -0.661) 1.934 10.149 ( 1.271 -0.850 2.382) 2.830 10.242 ( 2.094 -2.031 -2.220) 3.666 ======================= Grid point 332 (50/76) ======================= q-point: ( 0.42 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 0.485 2.800 21.021) 21.212 1.877 ( 6.240 2.053 -1.705) 6.787 1.964 ( 1.730 1.079 0.411) 2.080 2.013 ( 3.799 3.432 -0.393) 5.134 2.121 ( -6.616 0.756 -0.932) 6.724 2.312 ( -2.825 -2.340 -5.348) 6.485 2.468 ( 2.304 -0.590 -2.209) 3.246 2.509 ( -0.137 -2.745 -4.582) 5.343 2.591 ( -3.581 6.119 1.267) 7.202 2.646 ( -2.829 4.762 -1.891) 5.853 3.222 ( 2.514 0.140 2.628) 3.639 3.340 ( 3.043 -0.692 -3.154) 4.437 6.424 ( 0.091 0.637 8.560) 8.584 6.551 ( 1.152 -0.208 1.997) 2.315 9.764 ( -1.783 1.244 0.983) 2.386 9.802 ( -1.004 0.383 -0.873) 1.384 10.154 ( 1.100 -1.811 2.697) 3.430 10.252 ( 1.821 -2.669 -2.105) 3.856 ======================= Grid point 341 (51/76) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 1.761 3.050 0.942) 3.646 1.346 ( 8.314 14.400 -3.177) 16.929 1.584 ( 7.086 12.273 6.105) 15.431 1.816 ( 2.092 3.624 -4.823) 6.385 2.215 ( 4.277 7.408 3.770) 9.348 2.395 ( 0.354 0.614 -4.076) 4.138 2.556 ( -0.582 -1.008 7.502) 7.592 2.613 ( 1.651 2.859 7.232) 7.950 2.653 ( -3.136 -5.432 4.032) 7.456 2.673 ( -0.478 -0.828 1.723) 1.970 3.001 ( 2.053 3.557 -4.384) 6.007 3.135 ( -0.400 -0.693 -10.589) 10.619 6.380 ( 0.970 1.680 6.101) 6.402 6.432 ( 1.921 3.327 3.433) 5.152 9.862 ( -0.561 -0.972 0.631) 1.287 9.882 ( -0.692 -1.199 -0.312) 1.419 10.108 ( 0.946 1.639 1.562) 2.454 10.189 ( 0.043 0.075 -2.653) 2.654 ======================= Grid point 342 (52/76) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 2.881 5.248 9.584) 11.301 1.616 ( 8.193 10.830 -3.223) 13.957 1.814 ( 6.509 10.016 2.389) 12.182 1.874 ( 2.454 0.438 -0.527) 2.548 2.298 ( -1.395 2.913 1.777) 3.686 2.393 ( 0.646 -1.273 -1.123) 1.816 2.481 ( -5.431 -5.460 -0.248) 7.705 2.516 ( -0.707 -4.152 -0.376) 4.229 2.689 ( -0.038 6.855 1.337) 6.984 2.708 ( 0.011 4.125 -0.038) 4.125 3.093 ( 3.391 3.326 -0.407) 4.767 3.174 ( 4.385 0.749 -5.031) 6.716 6.411 ( 0.706 1.523 6.933) 7.134 6.489 ( 1.895 1.486 2.963) 3.819 9.840 ( -1.483 0.091 0.526) 1.576 9.855 ( -1.546 -0.161 -0.217) 1.570 10.125 ( 0.315 -0.552 1.342) 1.484 10.183 ( 1.173 -2.882 -1.533) 3.469 ======================= Grid point 343 (53/76) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 1.274 5.152 16.502) 17.335 1.805 ( 4.636 2.369 1.441) 5.402 1.927 ( 3.911 2.385 -1.316) 4.766 1.995 ( 4.387 7.032 -1.449) 8.414 2.237 ( -5.918 0.590 -0.382) 5.959 2.339 ( -3.603 -4.087 -1.588) 5.675 2.427 ( 1.613 -0.232 -3.477) 3.840 2.481 ( 0.318 -2.960 -4.503) 5.399 2.731 ( -2.967 7.919 0.653) 8.482 2.746 ( -2.337 6.650 -0.301) 7.055 3.170 ( 3.277 0.370 1.687) 3.704 3.260 ( 4.897 -1.154 -2.775) 5.746 6.432 ( 0.145 1.238 7.330) 7.435 6.524 ( 1.480 -0.170 2.585) 2.984 9.817 ( -2.074 1.752 0.444) 2.751 9.830 ( -1.634 0.820 -0.223) 1.842 10.113 ( 0.577 -2.658 1.790) 3.256 10.178 ( 2.376 -4.296 -1.389) 5.102 ======================= Grid point 344 (54/76) ======================= q-point: ( 0.42 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( -2.120 3.673 19.520) 19.975 1.840 ( 2.289 -3.965 3.989) 6.072 2.001 ( -1.369 2.371 -1.719) 3.233 2.118 ( -1.163 2.014 -9.016) 9.311 2.129 ( -2.080 3.603 2.772) 4.999 2.283 ( 0.299 -0.517 -4.169) 4.212 2.444 ( 1.178 -2.041 -1.781) 2.954 2.467 ( 0.832 -1.441 -4.915) 5.189 2.748 ( -5.326 9.224 0.470) 10.662 2.756 ( -3.424 5.930 -0.156) 6.849 3.202 ( 1.178 -2.041 2.146) 3.188 3.298 ( 2.080 -3.603 -2.483) 4.845 6.439 ( -0.511 0.886 7.437) 7.507 6.536 ( 0.678 -1.175 2.438) 2.790 9.808 ( -1.765 3.056 0.395) 3.551 9.820 ( -0.817 1.416 -0.221) 1.650 10.104 ( 1.770 -3.065 2.116) 4.123 10.177 ( 2.707 -4.689 -1.510) 5.621 ======================= Grid point 355 (55/76) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 3.181 5.510 13.765) 15.164 1.775 ( 1.696 2.938 3.655) 4.986 1.902 ( 2.810 4.867 -2.247) 6.052 1.993 ( 4.453 7.712 -1.902) 9.106 2.321 ( -1.270 -2.200 1.088) 2.763 2.325 ( -1.946 -3.370 0.033) 3.892 2.421 ( -1.005 -1.740 -3.314) 3.875 2.453 ( -0.812 -1.407 -6.217) 6.425 2.791 ( 2.406 4.167 1.215) 4.962 2.827 ( 3.705 6.417 -0.422) 7.421 3.141 ( 0.803 1.391 0.712) 1.757 3.194 ( 0.685 1.186 -2.170) 2.566 6.439 ( 0.731 1.266 6.543) 6.704 6.508 ( 0.277 0.480 3.047) 3.097 9.843 ( 0.148 0.256 0.552) 0.627 9.860 ( 0.309 0.535 -0.188) 0.646 10.102 ( -1.063 -1.841 0.463) 2.176 10.117 ( -1.806 -3.128 -0.245) 3.620 ======================= Grid point 356 (56/76) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 0.154 5.690 15.868) 16.858 1.765 ( 0.809 -4.372 8.644) 9.720 2.033 ( 2.804 6.386 -3.533) 7.818 2.111 ( 2.862 4.327 -6.961) 8.681 2.226 ( -5.347 -2.264 -2.665) 6.389 2.282 ( -0.767 -1.484 -2.311) 2.852 2.408 ( 0.706 -1.087 -1.583) 2.046 2.441 ( 0.433 -1.431 -3.652) 3.946 2.856 ( -0.837 5.388 1.963) 5.795 2.919 ( -2.400 9.211 -1.012) 9.572 3.155 ( 1.308 -1.673 1.146) 2.413 3.211 ( 2.684 -3.885 -1.644) 5.000 6.458 ( -0.145 1.385 5.990) 6.150 6.511 ( 0.596 -1.076 3.258) 3.482 9.849 ( -0.540 1.503 0.615) 1.712 9.871 ( -1.244 3.064 -0.382) 3.329 10.053 ( -0.350 -3.044 1.060) 3.242 10.085 ( 1.896 -4.841 -0.495) 5.223 ======================= Grid point 368 (57/76) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( -2.784 -4.822 12.908) 14.058 1.664 ( 2.784 4.822 12.908) 14.058 2.143 ( -0.000 -0.000 3.863) 3.863 2.155 ( -0.413 -0.715 -10.946) 10.977 2.155 ( 0.413 0.715 -10.946) 10.977 2.271 ( -0.000 -0.000 -2.361) 2.361 2.411 ( -0.651 -1.128 -0.990) 1.635 2.411 ( 0.651 1.128 -0.990) 1.635 2.919 ( 0.000 0.000 3.349) 3.349 3.056 ( -0.000 -0.000 -3.317) 3.317 3.129 ( -0.024 -0.042 0.344) 0.347 3.129 ( 0.024 0.042 0.344) 0.347 6.486 ( -0.713 -1.234 4.464) 4.686 6.486 ( 0.713 1.234 4.464) 4.686 9.870 ( -0.000 -0.000 1.100) 1.100 9.918 ( 0.000 0.000 -1.283) 1.283 10.018 ( -0.219 -0.380 0.516) 0.677 10.018 ( 0.219 0.380 0.516) 0.677 ======================= Grid point 471 (58/76) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( -0.000 -0.000 -18.716) 18.716 1.237 ( 0.000 0.000 -18.716) 18.716 1.237 ( 0.000 0.000 18.716) 18.716 1.237 ( 0.000 0.000 18.716) 18.716 1.607 ( -0.000 0.000 -24.465) 24.465 1.607 ( 0.000 -0.000 24.465) 24.465 2.583 ( 0.000 0.000 -4.237) 4.237 2.583 ( -0.000 0.000 -4.237) 4.237 2.583 ( 0.000 -0.000 4.237) 4.237 2.583 ( 0.000 -0.000 4.237) 4.237 3.566 ( 0.000 -0.000 -1.746) 1.746 3.566 ( 0.000 -0.000 1.746) 1.746 6.271 ( 0.000 0.000 -3.563) 3.563 6.271 ( 0.000 0.000 3.563) 3.563 9.928 ( 0.000 0.000 -0.610) 0.610 9.928 ( 0.000 0.000 -0.610) 0.610 9.928 ( 0.000 0.000 0.610) 0.610 9.928 ( 0.000 -0.000 0.610) 0.610 ======================= Grid point 473 (59/76) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( -6.357 -3.670 -19.171) 20.528 1.111 ( -6.357 -3.670 19.171) 20.528 1.289 ( 4.391 2.535 -17.259) 17.988 1.289 ( 4.391 2.535 17.259) 17.988 1.803 ( 12.636 7.295 -19.820) 24.611 1.803 ( 12.636 7.295 19.820) 24.611 2.584 ( 0.048 0.028 -4.107) 4.108 2.584 ( 0.048 0.028 4.107) 4.108 2.614 ( 2.811 1.623 -3.729) 4.943 2.614 ( 2.811 1.623 3.729) 4.943 3.462 ( -8.726 -5.038 -1.190) 10.146 3.462 ( -8.726 -5.038 1.190) 10.146 6.294 ( 1.949 1.126 -2.712) 3.525 6.294 ( 1.949 1.126 2.712) 3.525 9.923 ( -0.485 -0.280 -0.661) 0.866 9.923 ( -0.485 -0.280 0.661) 0.866 9.969 ( 3.317 1.915 -1.502) 4.115 9.969 ( 3.317 1.915 1.502) 4.115 ======================= Grid point 475 (60/76) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 1.993 1.150 -12.096) 12.313 1.054 ( 1.993 1.150 12.096) 12.313 1.427 ( 7.473 4.315 -13.705) 16.196 1.427 ( 7.473 4.315 13.705) 16.196 2.077 ( 10.442 6.029 -13.674) 18.231 2.077 ( 10.442 6.029 13.674) 18.231 2.585 ( 0.004 0.002 -3.764) 3.764 2.585 ( 0.004 0.002 3.764) 3.764 2.716 ( 6.221 3.592 -1.443) 7.327 2.716 ( 6.221 3.592 1.443) 7.327 3.203 ( -13.161 -7.598 -1.992) 15.327 3.203 ( -13.161 -7.598 1.992) 15.327 6.353 ( 3.111 1.796 -0.906) 3.704 6.353 ( 3.111 1.796 0.906) 3.704 9.904 ( -1.161 -0.671 -0.658) 1.494 9.904 ( -1.161 -0.671 0.658) 1.494 10.059 ( 4.163 2.404 -2.740) 5.533 10.059 ( 4.163 2.404 2.740) 5.533 ======================= Grid point 477 (61/76) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 9.221 5.324 -1.709) 10.784 1.191 ( 9.221 5.324 1.709) 10.784 1.614 ( 8.631 4.983 -9.528) 13.788 1.614 ( 8.631 4.983 9.528) 13.788 2.256 ( 5.233 3.021 -7.666) 9.761 2.256 ( 5.233 3.021 7.666) 9.761 2.583 ( -0.218 -0.126 -3.284) 3.294 2.583 ( -0.218 -0.126 3.284) 3.294 2.836 ( -4.542 -2.622 -10.354) 11.606 2.836 ( -4.542 -2.622 10.354) 11.606 2.950 ( -0.082 -0.047 -12.308) 12.309 2.950 ( -0.082 -0.047 12.308) 12.309 6.426 ( 3.163 1.826 -1.200) 3.845 6.426 ( 3.163 1.826 1.200) 3.845 9.870 ( -1.852 -1.069 -0.624) 2.227 9.870 ( -1.852 -1.069 0.624) 2.227 10.144 ( 3.158 1.823 -3.095) 4.783 10.144 ( 3.158 1.823 3.095) 4.783 ======================= Grid point 479 (62/76) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 10.961 6.329 -5.978) 13.998 1.430 ( 10.961 6.329 5.978) 13.998 1.804 ( 7.735 4.466 -5.757) 10.626 1.804 ( 7.735 4.466 5.757) 10.626 2.311 ( -0.778 -0.449 -5.965) 6.032 2.311 ( -0.778 -0.449 5.965) 6.032 2.574 ( -0.570 -0.329 -2.700) 2.779 2.574 ( -0.570 -0.329 2.700) 2.779 2.607 ( -8.742 -5.047 -2.211) 10.334 2.607 ( -8.742 -5.047 2.211) 10.334 3.110 ( 7.780 4.492 -3.986) 9.828 3.110 ( 7.780 4.492 3.986) 9.828 6.491 ( 2.403 1.387 -2.629) 3.822 6.491 ( 2.403 1.387 2.629) 3.822 9.824 ( -2.052 -1.185 -0.881) 2.528 9.824 ( -2.052 -1.185 0.881) 2.528 10.199 ( 1.713 0.989 -3.001) 3.594 10.199 ( 1.713 0.989 3.001) 3.594 ======================= Grid point 481 (63/76) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( 8.803 5.082 -10.999) 14.976 1.661 ( 8.803 5.082 10.999) 14.976 1.950 ( 4.763 2.750 -3.014) 6.272 1.950 ( 4.763 2.750 3.014) 6.272 2.212 ( -6.530 -3.770 -7.769) 10.826 2.212 ( -6.530 -3.770 7.769) 10.826 2.502 ( -1.467 -0.847 -2.583) 3.089 2.502 ( -1.467 -0.847 2.583) 3.089 2.559 ( -0.660 -0.381 -2.046) 2.183 2.559 ( -0.660 -0.381 2.046) 2.183 3.253 ( 4.502 2.599 -3.605) 6.326 3.253 ( 4.502 2.599 3.605) 6.326 6.533 ( 1.265 0.730 -3.523) 3.814 6.533 ( 1.265 0.730 3.523) 3.814 9.783 ( -1.377 -0.795 -1.240) 2.016 9.783 ( -1.377 -0.795 1.240) 2.016 10.225 ( 0.631 0.365 -3.002) 3.090 10.225 ( 0.631 0.365 3.002) 3.090 ======================= Grid point 483 (64/76) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( 0.000 0.000 -15.079) 15.079 1.782 ( 0.000 0.000 15.079) 15.079 2.006 ( 0.000 0.000 -1.946) 1.946 2.006 ( 0.000 0.000 1.946) 1.946 2.112 ( 0.000 0.000 -8.449) 8.449 2.112 ( 0.000 0.000 8.449) 8.449 2.490 ( 0.000 0.000 -0.076) 0.076 2.490 ( 0.000 0.000 0.076) 0.076 2.550 ( 0.000 0.000 -1.674) 1.674 2.550 ( 0.000 0.000 1.674) 1.674 3.305 ( 0.000 0.000 -3.606) 3.606 3.305 ( 0.000 0.000 3.606) 3.606 6.547 ( 0.000 0.000 -3.825) 3.825 6.547 ( 0.000 0.000 3.825) 3.825 9.767 ( 0.000 0.000 -1.391) 1.391 9.767 ( 0.000 0.000 1.391) 1.391 10.232 ( 0.000 0.000 -3.051) 3.051 10.232 ( 0.000 0.000 3.051) 3.051 ======================= Grid point 499 (65/76) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( -0.347 -0.600 -14.716) 14.732 1.049 ( -0.347 -0.600 14.716) 14.732 1.384 ( 3.974 6.882 -14.737) 16.743 1.384 ( 3.974 6.882 14.737) 16.743 2.010 ( 6.694 11.594 -15.398) 20.403 2.010 ( 6.694 11.594 15.398) 20.403 2.587 ( 0.192 0.332 -3.501) 3.522 2.587 ( 0.192 0.332 3.501) 3.522 2.679 ( 2.935 5.084 -2.013) 6.206 2.679 ( 2.935 5.084 2.013) 6.206 3.282 ( -7.225 -12.514 -1.194) 14.499 3.282 ( -7.225 -12.514 1.194) 14.499 6.335 ( 1.669 2.890 -1.397) 3.618 6.335 ( 1.669 2.890 1.397) 3.618 9.913 ( -0.435 -0.754 -0.680) 1.105 9.913 ( -0.435 -0.754 0.680) 1.105 10.031 ( 2.283 3.954 -2.387) 5.152 10.031 ( 2.283 3.954 2.387) 5.152 ======================= Grid point 501 (66/76) ======================= q-point: ( 0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 5.540 6.253 -5.204) 9.842 1.123 ( 5.540 6.253 5.204) 9.842 1.546 ( 6.338 7.495 -10.804) 14.597 1.546 ( 6.338 7.495 10.804) 14.597 2.207 ( 5.360 6.293 -9.573) 12.648 2.207 ( 5.360 6.293 9.573) 12.648 2.597 ( -0.102 1.356 -3.120) 3.403 2.597 ( -0.102 1.356 3.120) 3.403 2.810 ( 5.258 5.312 -3.955) 8.456 2.810 ( 5.258 5.312 3.955) 8.456 3.008 ( -9.361 -11.178 -5.782) 15.685 3.008 ( -9.361 -11.178 5.782) 15.685 6.400 ( 2.461 2.750 -0.429) 3.715 6.400 ( 2.461 2.750 0.429) 3.715 9.891 ( -1.344 -0.722 -0.649) 1.658 9.891 ( -1.344 -0.722 0.649) 1.658 10.109 ( 2.836 2.334 -2.827) 4.634 10.109 ( 2.836 2.334 2.827) 4.634 ======================= Grid point 503 (67/76) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 9.098 8.578 -3.351) 12.945 1.330 ( 9.098 8.578 3.351) 12.945 1.732 ( 6.805 6.603 -6.572) 11.537 1.732 ( 6.805 6.603 6.572) 11.537 2.309 ( 1.709 2.152 -5.215) 5.895 2.309 ( 1.709 2.152 5.215) 5.895 2.606 ( -1.377 2.170 -2.635) 3.681 2.606 ( -1.377 2.170 2.635) 3.681 2.699 ( -9.273 -8.435 -2.202) 12.727 2.699 ( -9.273 -8.435 2.202) 12.727 3.019 ( 7.709 4.759 -4.509) 10.120 3.019 ( 7.709 4.759 4.509) 10.120 6.465 ( 2.353 1.990 -1.900) 3.621 6.465 ( 2.353 1.990 1.900) 3.621 9.854 ( -2.177 -0.507 -0.610) 2.317 9.854 ( -2.177 -0.507 0.610) 2.317 10.167 ( 2.390 0.272 -2.694) 3.612 10.167 ( 2.390 0.272 2.694) 3.612 ======================= Grid point 505 (68/76) ======================= q-point: ( 0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 8.912 7.573 -8.811) 14.643 1.569 ( 8.912 7.573 8.811) 14.643 1.892 ( 5.390 4.044 -2.677) 7.250 1.892 ( 5.390 4.044 2.677) 7.250 2.290 ( -5.034 -1.390 -6.128) 8.052 2.290 ( -5.034 -1.390 6.128) 8.052 2.501 ( -2.764 -4.892 -2.946) 6.344 2.501 ( -2.764 -4.892 2.946) 6.344 2.620 ( -2.666 4.463 -1.690) 5.466 2.620 ( -2.666 4.463 1.690) 5.466 3.183 ( 6.494 2.683 -3.283) 7.755 3.183 ( 6.494 2.683 3.283) 7.755 6.515 ( 1.681 0.999 -2.936) 3.527 6.515 ( 1.681 0.999 2.936) 3.527 9.812 ( -2.272 0.012 -0.832) 2.420 9.812 ( -2.272 0.012 0.832) 2.420 10.197 ( 1.832 -1.358 -2.634) 3.484 10.197 ( 1.832 -1.358 2.634) 3.484 ======================= Grid point 507 (69/76) ======================= q-point: ( 0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( 4.954 4.326 -13.344) 14.877 1.757 ( 4.954 4.326 13.344) 14.877 1.979 ( 2.131 -0.088 -1.647) 2.694 1.979 ( 2.131 -0.088 1.647) 2.694 2.168 ( -5.408 -0.171 -6.256) 8.272 2.168 ( -5.408 -0.171 6.256) 8.272 2.464 ( 0.790 -2.111 -1.278) 2.591 2.464 ( 0.790 -2.111 1.278) 2.591 2.618 ( -3.316 5.500 -1.457) 6.585 2.618 ( -3.316 5.500 1.457) 6.585 3.278 ( 3.006 -0.127 -3.364) 4.513 3.278 ( 3.006 -0.127 3.364) 4.513 6.541 ( 0.717 0.091 -3.456) 3.531 6.541 ( 0.717 0.091 3.456) 3.531 9.783 ( -1.405 0.828 -1.066) 1.948 9.783 ( -1.405 0.828 1.066) 1.948 10.206 ( 1.511 -2.221 -2.765) 3.856 10.206 ( 1.511 -2.221 2.765) 3.856 ======================= Grid point 525 (70/76) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( 6.115 10.591 -2.169) 12.421 1.294 ( 6.115 10.591 2.169) 12.421 1.706 ( 4.784 8.285 -6.628) 11.639 1.706 ( 4.784 8.285 6.628) 11.639 2.304 ( 2.000 3.463 -5.321) 6.657 2.304 ( 2.000 3.463 5.321) 6.657 2.633 ( 0.839 1.454 -2.522) 3.029 2.633 ( 0.839 1.454 2.522) 3.029 2.741 ( -6.232 -10.794 -2.149) 12.647 2.741 ( -6.232 -10.794 2.149) 12.647 2.969 ( 3.872 6.706 -4.464) 8.938 2.969 ( 3.872 6.706 4.464) 8.938 6.454 ( 1.539 2.666 -1.434) 3.396 6.454 ( 1.539 2.666 1.434) 3.396 9.874 ( -0.618 -1.071 -0.579) 1.365 9.874 ( -0.618 -1.071 0.579) 1.365 10.143 ( 0.635 1.099 -2.222) 2.559 10.143 ( 0.635 1.099 2.222) 2.559 ======================= Grid point 527 (71/76) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 7.331 9.733 -7.434) 14.273 1.514 ( 7.331 9.733 7.434) 14.273 1.855 ( 4.311 5.517 -1.699) 7.205 1.855 ( 4.311 5.517 1.699) 7.205 2.343 ( -0.818 1.487 -3.062) 3.501 2.343 ( -0.818 1.487 3.062) 3.501 2.502 ( -5.227 -8.934 -1.368) 10.441 2.502 ( -5.227 -8.934 1.368) 10.441 2.704 ( -0.413 5.287 -0.395) 5.318 2.704 ( -0.413 5.287 0.395) 5.318 3.105 ( 5.351 3.732 -2.063) 6.842 3.105 ( 5.351 3.732 2.063) 6.842 6.500 ( 1.362 1.470 -2.169) 2.953 6.500 ( 1.362 1.470 2.169) 2.953 9.849 ( -1.552 -0.004 -0.448) 1.616 9.849 ( -1.552 -0.004 0.448) 1.616 10.153 ( 0.898 -1.597 -1.625) 2.449 10.153 ( 0.898 -1.597 1.625) 2.449 ======================= Grid point 529 (72/76) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 6.017 6.945 -11.195) 14.483 1.715 ( 6.017 6.945 11.195) 14.483 1.948 ( 2.172 1.532 -3.004) 4.011 1.948 ( 2.172 1.532 3.004) 4.011 2.266 ( -6.368 -1.187 -3.725) 7.472 2.266 ( -6.368 -1.187 3.725) 7.472 2.424 ( 1.331 -2.668 -1.992) 3.586 2.424 ( 1.331 -2.668 1.992) 3.586 2.741 ( -2.760 7.411 -0.340) 7.915 2.741 ( -2.760 7.411 0.340) 7.915 3.209 ( 4.452 -0.059 -2.496) 5.104 3.209 ( 4.452 -0.059 2.496) 5.104 6.528 ( 0.888 0.370 -2.546) 2.722 6.528 ( 0.888 0.370 2.546) 2.722 9.825 ( -1.891 1.306 -0.369) 2.327 9.825 ( -1.891 1.306 0.369) 2.327 10.148 ( 1.571 -3.433 -1.830) 4.196 10.148 ( 1.571 -3.433 1.830) 4.196 ======================= Grid point 531 (73/76) ======================= q-point: ( 0.42 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( -0.968 1.676 -13.479) 13.617 1.818 ( -0.968 1.676 13.479) 13.617 1.964 ( 0.368 -0.637 -0.103) 0.743 1.964 ( 0.368 -0.637 0.103) 0.743 2.195 ( -1.301 2.254 -4.337) 5.058 2.195 ( -1.301 2.254 4.337) 5.058 2.427 ( 0.984 -1.705 -0.191) 1.978 2.427 ( 0.984 -1.705 0.191) 1.978 2.754 ( -4.487 7.772 -0.159) 8.976 2.754 ( -4.487 7.772 0.159) 8.976 3.248 ( 1.648 -2.855 -2.730) 4.280 3.248 ( 1.648 -2.855 2.730) 4.280 6.538 ( 0.196 -0.340 -2.657) 2.686 6.538 ( 0.196 -0.340 2.657) 2.686 9.815 ( -1.301 2.254 -0.340) 2.625 9.815 ( -1.301 2.254 0.340) 2.625 10.144 ( 2.243 -3.885 -2.077) 4.943 10.144 ( 2.243 -3.885 2.077) 4.943 ======================= Grid point 553 (74/76) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 4.887 8.465 -10.410) 14.280 1.697 ( 4.887 8.465 10.410) 14.280 1.937 ( 1.521 2.634 -4.045) 5.061 1.937 ( 1.521 2.634 4.045) 5.061 2.340 ( -3.833 -6.639 -0.735) 7.701 2.340 ( -3.833 -6.639 0.735) 7.701 2.376 ( 0.672 1.164 -0.086) 1.347 2.376 ( 0.672 1.164 0.086) 1.347 2.813 ( 3.059 5.299 -1.033) 6.205 2.813 ( 3.059 5.299 1.033) 6.205 3.160 ( 1.059 1.835 -1.374) 2.525 3.160 ( 1.059 1.835 1.374) 2.525 6.522 ( 0.443 0.768 -1.925) 2.119 6.522 ( 0.443 0.768 1.925) 2.119 9.853 ( 0.223 0.386 -0.487) 0.660 9.853 ( 0.223 0.386 0.487) 0.660 10.111 ( -1.379 -2.389 -0.440) 2.793 10.111 ( -1.379 -2.389 0.440) 2.793 ======================= Grid point 555 (75/76) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( 2.488 4.415 -11.170) 12.266 1.830 ( 2.488 4.415 11.170) 12.266 1.961 ( 0.003 0.156 -5.921) 5.924 1.961 ( 0.003 0.156 5.921) 5.924 2.236 ( -2.619 -1.734 -2.301) 3.894 2.236 ( -2.619 -1.734 2.301) 3.894 2.400 ( 0.953 -0.140 -0.827) 1.269 2.400 ( 0.953 -0.140 0.827) 1.269 2.893 ( -1.609 7.413 -1.827) 7.803 2.893 ( -1.609 7.413 1.827) 7.803 3.180 ( 2.018 -2.741 -1.536) 3.735 3.180 ( 2.018 -2.741 1.536) 3.735 6.531 ( 0.248 0.005 -1.479) 1.500 6.531 ( 0.248 0.005 1.479) 1.500 9.861 ( -0.920 2.247 -0.628) 2.508 9.861 ( -0.920 2.247 0.628) 2.508 10.072 ( 0.816 -3.878 -0.871) 4.058 10.072 ( 0.816 -3.878 0.871) 4.058 ======================= Grid point 579 (76/76) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 6.61e-05 6.61e-05 6.24e-05 6.24e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( -0.000 -0.000 -0.000) 0.000 1.876 ( -0.000 -0.000 -0.000) 0.000 1.962 ( -0.000 -0.000 0.000) 0.000 1.962 ( -0.000 -0.000 0.000) 0.000 2.215 ( -0.000 -0.000 -3.614) 3.614 2.215 ( -0.000 -0.000 3.614) 3.614 2.401 ( -0.000 -0.000 0.000) 0.000 2.401 ( -0.000 -0.000 0.000) 0.000 2.988 ( 0.000 0.000 -3.877) 3.877 2.988 ( -0.000 -0.000 3.877) 3.877 3.133 ( -0.000 -0.000 0.000) 0.000 3.133 ( 0.000 0.000 0.000) 0.000 6.531 ( -0.000 -0.000 0.000) 0.000 6.531 ( -0.000 -0.000 0.000) 0.000 9.893 ( -0.000 -0.000 -1.379) 1.379 9.893 ( 0.000 0.000 1.379) 1.379 10.023 ( -0.000 -0.000 0.000) 0.000 10.023 ( 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 3/15552 10.0 399.422 399.422 349.856 0.000 0.000 0.000 3/15552 20.0 60.949 60.949 58.140 0.000 0.000 0.000 3/15552 30.0 31.812 31.812 29.063 0.000 -0.000 0.000 3/15552 40.0 22.635 22.635 20.326 0.000 -0.000 0.000 3/15552 50.0 17.960 17.960 16.020 0.000 -0.000 0.000 3/15552 60.0 15.015 15.015 13.353 0.000 -0.000 0.000 3/15552 70.0 12.947 12.947 11.496 0.000 -0.000 0.000 3/15552 80.0 11.398 11.398 10.112 0.000 -0.000 0.000 3/15552 90.0 10.187 10.187 9.034 0.000 -0.000 0.000 3/15552 100.0 9.213 9.213 8.168 0.000 -0.000 0.000 3/15552 110.0 8.411 8.411 7.456 0.000 -0.000 0.000 3/15552 120.0 7.738 7.738 6.859 0.000 -0.000 0.000 3/15552 130.0 7.166 7.166 6.351 0.000 -0.000 0.000 3/15552 140.0 6.672 6.672 5.914 0.000 -0.000 0.000 3/15552 150.0 6.243 6.243 5.534 0.000 -0.000 0.000 3/15552 160.0 5.866 5.866 5.199 0.000 -0.000 0.000 3/15552 170.0 5.531 5.531 4.903 0.000 -0.000 0.000 3/15552 180.0 5.233 5.233 4.640 0.000 -0.000 0.000 3/15552 190.0 4.966 4.966 4.403 0.000 -0.000 0.000 3/15552 200.0 4.725 4.725 4.189 0.000 -0.000 0.000 3/15552 210.0 4.506 4.506 3.996 0.000 -0.000 0.000 3/15552 220.0 4.306 4.306 3.819 0.000 -0.000 0.000 3/15552 230.0 4.124 4.124 3.658 0.000 -0.000 0.000 3/15552 240.0 3.956 3.956 3.509 0.000 -0.000 0.000 3/15552 250.0 3.802 3.802 3.373 0.000 -0.000 0.000 3/15552 260.0 3.659 3.659 3.246 0.000 -0.000 0.000 3/15552 270.0 3.526 3.526 3.129 0.000 -0.000 0.000 3/15552 280.0 3.403 3.403 3.020 0.000 -0.000 0.000 3/15552 290.0 3.288 3.288 2.919 0.000 -0.000 0.000 3/15552 300.0 3.181 3.181 2.824 0.000 -0.000 0.000 3/15552 310.0 3.081 3.081 2.735 0.000 -0.000 0.000 3/15552 320.0 2.986 2.986 2.651 0.000 -0.000 0.000 3/15552 330.0 2.898 2.898 2.573 0.000 -0.000 0.000 3/15552 340.0 2.814 2.814 2.499 0.000 -0.000 0.000 3/15552 350.0 2.735 2.735 2.429 0.000 -0.000 0.000 3/15552 360.0 2.661 2.661 2.364 0.000 -0.000 0.000 3/15552 370.0 2.590 2.590 2.301 0.000 -0.000 0.000 3/15552 380.0 2.523 2.523 2.242 0.000 -0.000 0.000 3/15552 390.0 2.460 2.460 2.186 0.000 -0.000 0.000 3/15552 400.0 2.399 2.399 2.133 0.000 -0.000 0.000 3/15552 410.0 2.342 2.342 2.082 0.000 -0.000 0.000 3/15552 420.0 2.287 2.287 2.033 0.000 -0.000 0.000 3/15552 430.0 2.235 2.235 1.987 0.000 -0.000 0.000 3/15552 440.0 2.185 2.185 1.943 0.000 -0.000 0.000 3/15552 450.0 2.137 2.137 1.901 0.000 -0.000 0.000 3/15552 460.0 2.091 2.091 1.860 0.000 -0.000 0.000 3/15552 470.0 2.048 2.048 1.822 0.000 -0.000 0.000 3/15552 480.0 2.006 2.006 1.785 0.000 -0.000 0.000 3/15552 490.0 1.965 1.965 1.749 0.000 -0.000 0.000 3/15552 500.0 1.927 1.927 1.715 0.000 -0.000 0.000 3/15552 510.0 1.889 1.889 1.682 0.000 -0.000 0.000 3/15552 520.0 1.854 1.854 1.651 0.000 -0.000 0.000 3/15552 530.0 1.819 1.819 1.620 0.000 -0.000 0.000 3/15552 540.0 1.786 1.786 1.591 0.000 -0.000 0.000 3/15552 550.0 1.754 1.754 1.563 0.000 -0.000 0.000 3/15552 560.0 1.723 1.723 1.535 0.000 -0.000 0.000 3/15552 570.0 1.694 1.694 1.509 0.000 -0.000 0.000 3/15552 580.0 1.665 1.665 1.484 0.000 -0.000 0.000 3/15552 590.0 1.637 1.637 1.459 0.000 -0.000 0.000 3/15552 600.0 1.610 1.610 1.435 0.000 -0.000 0.000 3/15552 610.0 1.584 1.584 1.413 0.000 -0.000 0.000 3/15552 620.0 1.559 1.559 1.390 0.000 -0.000 0.000 3/15552 630.0 1.535 1.535 1.369 0.000 -0.000 0.000 3/15552 640.0 1.511 1.511 1.348 0.000 -0.000 0.000 3/15552 650.0 1.488 1.488 1.328 0.000 -0.000 0.000 3/15552 660.0 1.466 1.466 1.308 0.000 -0.000 0.000 3/15552 670.0 1.444 1.444 1.289 0.000 -0.000 0.000 3/15552 680.0 1.423 1.423 1.271 0.000 -0.000 0.000 3/15552 690.0 1.403 1.403 1.253 0.000 -0.000 0.000 3/15552 700.0 1.383 1.383 1.235 0.000 -0.000 0.000 3/15552 710.0 1.364 1.364 1.218 0.000 -0.000 0.000 3/15552 720.0 1.345 1.345 1.202 0.000 -0.000 0.000 3/15552 730.0 1.327 1.327 1.186 0.000 -0.000 0.000 3/15552 740.0 1.310 1.310 1.170 0.000 -0.000 0.000 3/15552 750.0 1.292 1.292 1.155 0.000 -0.000 0.000 3/15552 760.0 1.276 1.276 1.140 0.000 -0.000 0.000 3/15552 770.0 1.259 1.259 1.126 0.000 -0.000 0.000 3/15552 780.0 1.243 1.243 1.112 0.000 -0.000 0.000 3/15552 790.0 1.228 1.228 1.098 0.000 -0.000 0.000 3/15552 800.0 1.213 1.213 1.085 0.000 -0.000 0.000 3/15552 810.0 1.198 1.198 1.072 0.000 -0.000 0.000 3/15552 820.0 1.184 1.184 1.059 0.000 -0.000 0.000 3/15552 830.0 1.170 1.170 1.046 0.000 -0.000 0.000 3/15552 840.0 1.156 1.156 1.034 0.000 -0.000 0.000 3/15552 850.0 1.142 1.142 1.023 0.000 -0.000 0.000 3/15552 860.0 1.129 1.129 1.011 0.000 -0.000 0.000 3/15552 870.0 1.117 1.117 1.000 0.000 -0.000 0.000 3/15552 880.0 1.104 1.104 0.989 0.000 -0.000 0.000 3/15552 890.0 1.092 1.092 0.978 0.000 -0.000 0.000 3/15552 900.0 1.080 1.080 0.967 0.000 -0.000 0.000 3/15552 910.0 1.068 1.068 0.957 0.000 -0.000 0.000 3/15552 920.0 1.057 1.057 0.947 0.000 -0.000 0.000 3/15552 930.0 1.046 1.046 0.937 0.000 -0.000 0.000 3/15552 940.0 1.035 1.035 0.927 0.000 -0.000 0.000 3/15552 950.0 1.024 1.024 0.918 0.000 -0.000 0.000 3/15552 960.0 1.013 1.013 0.909 0.000 -0.000 0.000 3/15552 970.0 1.003 1.003 0.900 0.000 -0.000 0.000 3/15552 980.0 0.993 0.993 0.891 0.000 -0.000 0.000 3/15552 990.0 0.983 0.983 0.882 0.000 -0.000 0.000 3/15552 1000.0 0.973 0.973 0.873 0.000 -0.000 0.000 3/15552 Thermal conductivity related properties were written into "kappa-m12126.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:42:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|