----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:23:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 432 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.143921169301384 0.000000000000000 0.000000000000000 b -2.071960584650693 3.588741003895115 0.000000000000000 c 0.000000000000000 0.000000000000000 9.161245760000000 Atomic positions (fractional): *1 Be 0.66666666666667 0.33333333333333 0.25000000000000 9.012 2 Be 0.33333333333333 0.66666666666667 0.75000000000000 9.012 *3 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 4 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 *5 Sb 0.33333333333333 0.66666666666667 0.25000000000000 121.760 6 Sb 0.66666666666667 0.33333333333333 0.75000000000000 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.143921169301384 0.000000000000000 0.000000000000000 b -2.071960584650693 3.588741003895115 0.000000000000000 c 0.000000000000000 0.000000000000000 9.161245760000000 Atomic positions (fractional): *1 Be 0.66666666666667 0.33333333333333 0.25000000000000 9.012 > 1 2 Be 0.33333333333333 0.66666666666667 0.75000000000000 9.012 > 2 *3 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 3 4 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 4 *5 Sb 0.33333333333333 0.66666666666667 0.25000000000000 121.760 > 5 6 Sb 0.66666666666667 0.33333333333333 0.75000000000000 121.760 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.431763507904153 0.000000000000000 0.000000000000000 b -6.215881753952079 10.766223011685344 0.000000000000000 c 0.000000000000000 0.000000000000000 18.322491520000000 Atomic positions (fractional): *1 Be 0.22222222222222 0.11111111111111 0.12500000000000 9.012 > 1 2 Be 0.55555555555556 0.11111111111111 0.12500000000000 9.012 > 1 3 Be 0.88888888888889 0.11111111111111 0.12500000000000 9.012 > 1 4 Be 0.22222222222222 0.44444444444444 0.12500000000000 9.012 > 1 5 Be 0.55555555555556 0.44444444444444 0.12500000000000 9.012 > 1 6 Be 0.88888888888889 0.44444444444444 0.12500000000000 9.012 > 1 7 Be 0.22222222222222 0.77777777777778 0.12500000000000 9.012 > 1 8 Be 0.55555555555556 0.77777777777778 0.12500000000000 9.012 > 1 9 Be 0.88888888888889 0.77777777777778 0.12500000000000 9.012 > 1 10 Be 0.22222222222222 0.11111111111111 0.62500000000000 9.012 > 1 11 Be 0.55555555555556 0.11111111111111 0.62500000000000 9.012 > 1 12 Be 0.88888888888889 0.11111111111111 0.62500000000000 9.012 > 1 13 Be 0.22222222222222 0.44444444444444 0.62500000000000 9.012 > 1 14 Be 0.55555555555556 0.44444444444444 0.62500000000000 9.012 > 1 15 Be 0.88888888888889 0.44444444444444 0.62500000000000 9.012 > 1 16 Be 0.22222222222222 0.77777777777778 0.62500000000000 9.012 > 1 17 Be 0.55555555555556 0.77777777777778 0.62500000000000 9.012 > 1 18 Be 0.88888888888889 0.77777777777778 0.62500000000000 9.012 > 1 19 Be 0.11111111111111 0.22222222222222 0.37500000000000 9.012 > 2 20 Be 0.44444444444444 0.22222222222222 0.37500000000000 9.012 > 2 21 Be 0.77777777777778 0.22222222222222 0.37500000000000 9.012 > 2 22 Be 0.11111111111111 0.55555555555556 0.37500000000000 9.012 > 2 23 Be 0.44444444444444 0.55555555555556 0.37500000000000 9.012 > 2 24 Be 0.77777777777778 0.55555555555556 0.37500000000000 9.012 > 2 25 Be 0.11111111111111 0.88888888888889 0.37500000000000 9.012 > 2 26 Be 0.44444444444444 0.88888888888889 0.37500000000000 9.012 > 2 27 Be 0.77777777777778 0.88888888888889 0.37500000000000 9.012 > 2 28 Be 0.11111111111111 0.22222222222222 0.87500000000000 9.012 > 2 29 Be 0.44444444444444 0.22222222222222 0.87500000000000 9.012 > 2 30 Be 0.77777777777778 0.22222222222222 0.87500000000000 9.012 > 2 31 Be 0.11111111111111 0.55555555555556 0.87500000000000 9.012 > 2 32 Be 0.44444444444444 0.55555555555556 0.87500000000000 9.012 > 2 33 Be 0.77777777777778 0.55555555555556 0.87500000000000 9.012 > 2 34 Be 0.11111111111111 0.88888888888889 0.87500000000000 9.012 > 2 35 Be 0.44444444444444 0.88888888888889 0.87500000000000 9.012 > 2 36 Be 0.77777777777778 0.88888888888889 0.87500000000000 9.012 > 2 *37 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 3 38 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 3 39 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 3 40 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 3 41 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 3 42 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 3 43 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 3 44 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 3 45 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 3 46 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 3 47 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 3 48 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 3 49 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 3 50 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 3 51 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 3 52 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 3 53 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 3 54 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 3 55 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 4 56 Na 0.33333333333333 0.00000000000000 0.25000000000000 22.990 > 4 57 Na 0.66666666666667 0.00000000000000 0.25000000000000 22.990 > 4 58 Na 0.00000000000000 0.33333333333333 0.25000000000000 22.990 > 4 59 Na 0.33333333333333 0.33333333333333 0.25000000000000 22.990 > 4 60 Na 0.66666666666667 0.33333333333333 0.25000000000000 22.990 > 4 61 Na 0.00000000000000 0.66666666666667 0.25000000000000 22.990 > 4 62 Na 0.33333333333333 0.66666666666667 0.25000000000000 22.990 > 4 63 Na 0.66666666666667 0.66666666666667 0.25000000000000 22.990 > 4 64 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 4 65 Na 0.33333333333333 0.00000000000000 0.75000000000000 22.990 > 4 66 Na 0.66666666666667 0.00000000000000 0.75000000000000 22.990 > 4 67 Na 0.00000000000000 0.33333333333333 0.75000000000000 22.990 > 4 68 Na 0.33333333333333 0.33333333333333 0.75000000000000 22.990 > 4 69 Na 0.66666666666667 0.33333333333333 0.75000000000000 22.990 > 4 70 Na 0.00000000000000 0.66666666666667 0.75000000000000 22.990 > 4 71 Na 0.33333333333333 0.66666666666667 0.75000000000000 22.990 > 4 72 Na 0.66666666666667 0.66666666666667 0.75000000000000 22.990 > 4 *73 Sb 0.11111111111111 0.22222222222222 0.12500000000000 121.760 > 5 74 Sb 0.44444444444444 0.22222222222222 0.12500000000000 121.760 > 5 75 Sb 0.77777777777778 0.22222222222222 0.12500000000000 121.760 > 5 76 Sb 0.11111111111111 0.55555555555556 0.12500000000000 121.760 > 5 77 Sb 0.44444444444444 0.55555555555556 0.12500000000000 121.760 > 5 78 Sb 0.77777777777778 0.55555555555556 0.12500000000000 121.760 > 5 79 Sb 0.11111111111111 0.88888888888889 0.12500000000000 121.760 > 5 80 Sb 0.44444444444444 0.88888888888889 0.12500000000000 121.760 > 5 81 Sb 0.77777777777778 0.88888888888889 0.12500000000000 121.760 > 5 82 Sb 0.11111111111111 0.22222222222222 0.62500000000000 121.760 > 5 83 Sb 0.44444444444444 0.22222222222222 0.62500000000000 121.760 > 5 84 Sb 0.77777777777778 0.22222222222222 0.62500000000000 121.760 > 5 85 Sb 0.11111111111111 0.55555555555556 0.62500000000000 121.760 > 5 86 Sb 0.44444444444444 0.55555555555556 0.62500000000000 121.760 > 5 87 Sb 0.77777777777778 0.55555555555556 0.62500000000000 121.760 > 5 88 Sb 0.11111111111111 0.88888888888889 0.62500000000000 121.760 > 5 89 Sb 0.44444444444444 0.88888888888889 0.62500000000000 121.760 > 5 90 Sb 0.77777777777778 0.88888888888889 0.62500000000000 121.760 > 5 91 Sb 0.22222222222222 0.11111111111111 0.37500000000000 121.760 > 6 92 Sb 0.55555555555556 0.11111111111111 0.37500000000000 121.760 > 6 93 Sb 0.88888888888889 0.11111111111111 0.37500000000000 121.760 > 6 94 Sb 0.22222222222222 0.44444444444444 0.37500000000000 121.760 > 6 95 Sb 0.55555555555556 0.44444444444444 0.37500000000000 121.760 > 6 96 Sb 0.88888888888889 0.44444444444444 0.37500000000000 121.760 > 6 97 Sb 0.22222222222222 0.77777777777778 0.37500000000000 121.760 > 6 98 Sb 0.55555555555556 0.77777777777778 0.37500000000000 121.760 > 6 99 Sb 0.88888888888889 0.77777777777778 0.37500000000000 121.760 > 6 100 Sb 0.22222222222222 0.11111111111111 0.87500000000000 121.760 > 6 101 Sb 0.55555555555556 0.11111111111111 0.87500000000000 121.760 > 6 102 Sb 0.88888888888889 0.11111111111111 0.87500000000000 121.760 > 6 103 Sb 0.22222222222222 0.44444444444444 0.87500000000000 121.760 > 6 104 Sb 0.55555555555556 0.44444444444444 0.87500000000000 121.760 > 6 105 Sb 0.88888888888889 0.44444444444444 0.87500000000000 121.760 > 6 106 Sb 0.22222222222222 0.77777777777778 0.87500000000000 121.760 > 6 107 Sb 0.55555555555556 0.77777777777778 0.87500000000000 121.760 > 6 108 Sb 0.88888888888889 0.77777777777778 0.87500000000000 121.760 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.4529867 0.0000000 0.0000000 0.0000000 12.4529867 0.0000000 0.0000000 0.0000000 7.7888991 -------------------------- Born effective charges -------------------------- 1 Be 1.6367691 0.0000000 0.0000000 0.0000000 1.6367691 0.0000000 0.0000000 0.0000000 0.1552615 2 Be 1.6367691 0.0000000 0.0000000 0.0000000 1.6367691 0.0000000 0.0000000 0.0000000 0.1552615 3 Na 1.1969511 0.0000000 0.0000000 0.0000000 1.1969511 0.0000000 0.0000000 0.0000000 1.4584890 4 Na 1.1969511 0.0000000 0.0000000 0.0000000 1.1969511 0.0000000 0.0000000 0.0000000 1.4584890 5 Sb -2.8337202 -0.0000000 0.0000000 -0.0000000 -2.8337202 0.0000000 0.0000000 0.0000000 -1.6137506 6 Sb -2.8337202 -0.0000000 0.0000000 -0.0000000 -2.8337202 0.0000000 0.0000000 0.0000000 -1.6137506 ---------------------------------------------------------------------------- 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: 170 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: 0.089 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.094 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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: 170 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:23:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:23:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.143921169301384 0.000000000000000 0.000000000000000 b -2.071960584650693 3.588741003895115 0.000000000000000 c 0.000000000000000 0.000000000000000 9.161245760000000 Atomic positions (fractional): 1 Be 0.66666666666667 0.33333333333333 0.25000000000000 9.012 2 Be 0.33333333333333 0.66666666666667 0.75000000000000 9.012 3 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 4 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 5 Sb 0.33333333333333 0.66666666666667 0.25000000000000 121.760 6 Sb 0.66666666666667 0.33333333333333 0.75000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.431763507904153 0.000000000000000 0.000000000000000 b -6.215881753952079 10.766223011685344 0.000000000000000 c 0.000000000000000 0.000000000000000 18.322491520000000 Atomic positions (fractional): 1 Be 0.22222222222222 0.11111111111111 0.12500000000000 9.012 > 1 2 Be 0.55555555555556 0.11111111111111 0.12500000000000 9.012 > 1 3 Be 0.88888888888889 0.11111111111111 0.12500000000000 9.012 > 1 4 Be 0.22222222222222 0.44444444444444 0.12500000000000 9.012 > 1 5 Be 0.55555555555556 0.44444444444444 0.12500000000000 9.012 > 1 6 Be 0.88888888888889 0.44444444444444 0.12500000000000 9.012 > 1 7 Be 0.22222222222222 0.77777777777778 0.12500000000000 9.012 > 1 8 Be 0.55555555555556 0.77777777777778 0.12500000000000 9.012 > 1 9 Be 0.88888888888889 0.77777777777778 0.12500000000000 9.012 > 1 10 Be 0.22222222222222 0.11111111111111 0.62500000000000 9.012 > 1 11 Be 0.55555555555556 0.11111111111111 0.62500000000000 9.012 > 1 12 Be 0.88888888888889 0.11111111111111 0.62500000000000 9.012 > 1 13 Be 0.22222222222222 0.44444444444444 0.62500000000000 9.012 > 1 14 Be 0.55555555555556 0.44444444444444 0.62500000000000 9.012 > 1 15 Be 0.88888888888889 0.44444444444444 0.62500000000000 9.012 > 1 16 Be 0.22222222222222 0.77777777777778 0.62500000000000 9.012 > 1 17 Be 0.55555555555556 0.77777777777778 0.62500000000000 9.012 > 1 18 Be 0.88888888888889 0.77777777777778 0.62500000000000 9.012 > 1 19 Be 0.11111111111111 0.22222222222222 0.37500000000000 9.012 > 19 20 Be 0.44444444444444 0.22222222222222 0.37500000000000 9.012 > 19 21 Be 0.77777777777778 0.22222222222222 0.37500000000000 9.012 > 19 22 Be 0.11111111111111 0.55555555555556 0.37500000000000 9.012 > 19 23 Be 0.44444444444444 0.55555555555556 0.37500000000000 9.012 > 19 24 Be 0.77777777777778 0.55555555555556 0.37500000000000 9.012 > 19 25 Be 0.11111111111111 0.88888888888889 0.37500000000000 9.012 > 19 26 Be 0.44444444444444 0.88888888888889 0.37500000000000 9.012 > 19 27 Be 0.77777777777778 0.88888888888889 0.37500000000000 9.012 > 19 28 Be 0.11111111111111 0.22222222222222 0.87500000000000 9.012 > 19 29 Be 0.44444444444444 0.22222222222222 0.87500000000000 9.012 > 19 30 Be 0.77777777777778 0.22222222222222 0.87500000000000 9.012 > 19 31 Be 0.11111111111111 0.55555555555556 0.87500000000000 9.012 > 19 32 Be 0.44444444444444 0.55555555555556 0.87500000000000 9.012 > 19 33 Be 0.77777777777778 0.55555555555556 0.87500000000000 9.012 > 19 34 Be 0.11111111111111 0.88888888888889 0.87500000000000 9.012 > 19 35 Be 0.44444444444444 0.88888888888889 0.87500000000000 9.012 > 19 36 Be 0.77777777777778 0.88888888888889 0.87500000000000 9.012 > 19 37 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 37 38 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 37 39 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 37 40 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 37 41 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 37 42 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 37 43 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 37 44 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 37 45 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 37 46 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 37 47 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 37 48 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 37 49 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 37 50 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 37 51 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 37 52 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 37 53 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 37 54 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 37 55 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 55 56 Na 0.33333333333333 0.00000000000000 0.25000000000000 22.990 > 55 57 Na 0.66666666666667 0.00000000000000 0.25000000000000 22.990 > 55 58 Na 0.00000000000000 0.33333333333333 0.25000000000000 22.990 > 55 59 Na 0.33333333333333 0.33333333333333 0.25000000000000 22.990 > 55 60 Na 0.66666666666667 0.33333333333333 0.25000000000000 22.990 > 55 61 Na 0.00000000000000 0.66666666666667 0.25000000000000 22.990 > 55 62 Na 0.33333333333333 0.66666666666667 0.25000000000000 22.990 > 55 63 Na 0.66666666666667 0.66666666666667 0.25000000000000 22.990 > 55 64 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 55 65 Na 0.33333333333333 0.00000000000000 0.75000000000000 22.990 > 55 66 Na 0.66666666666667 0.00000000000000 0.75000000000000 22.990 > 55 67 Na 0.00000000000000 0.33333333333333 0.75000000000000 22.990 > 55 68 Na 0.33333333333333 0.33333333333333 0.75000000000000 22.990 > 55 69 Na 0.66666666666667 0.33333333333333 0.75000000000000 22.990 > 55 70 Na 0.00000000000000 0.66666666666667 0.75000000000000 22.990 > 55 71 Na 0.33333333333333 0.66666666666667 0.75000000000000 22.990 > 55 72 Na 0.66666666666667 0.66666666666667 0.75000000000000 22.990 > 55 73 Sb 0.11111111111111 0.22222222222222 0.12500000000000 121.760 > 73 74 Sb 0.44444444444444 0.22222222222222 0.12500000000000 121.760 > 73 75 Sb 0.77777777777778 0.22222222222222 0.12500000000000 121.760 > 73 76 Sb 0.11111111111111 0.55555555555556 0.12500000000000 121.760 > 73 77 Sb 0.44444444444444 0.55555555555556 0.12500000000000 121.760 > 73 78 Sb 0.77777777777778 0.55555555555556 0.12500000000000 121.760 > 73 79 Sb 0.11111111111111 0.88888888888889 0.12500000000000 121.760 > 73 80 Sb 0.44444444444444 0.88888888888889 0.12500000000000 121.760 > 73 81 Sb 0.77777777777778 0.88888888888889 0.12500000000000 121.760 > 73 82 Sb 0.11111111111111 0.22222222222222 0.62500000000000 121.760 > 73 83 Sb 0.44444444444444 0.22222222222222 0.62500000000000 121.760 > 73 84 Sb 0.77777777777778 0.22222222222222 0.62500000000000 121.760 > 73 85 Sb 0.11111111111111 0.55555555555556 0.62500000000000 121.760 > 73 86 Sb 0.44444444444444 0.55555555555556 0.62500000000000 121.760 > 73 87 Sb 0.77777777777778 0.55555555555556 0.62500000000000 121.760 > 73 88 Sb 0.11111111111111 0.88888888888889 0.62500000000000 121.760 > 73 89 Sb 0.44444444444444 0.88888888888889 0.62500000000000 121.760 > 73 90 Sb 0.77777777777778 0.88888888888889 0.62500000000000 121.760 > 73 91 Sb 0.22222222222222 0.11111111111111 0.37500000000000 121.760 > 91 92 Sb 0.55555555555556 0.11111111111111 0.37500000000000 121.760 > 91 93 Sb 0.88888888888889 0.11111111111111 0.37500000000000 121.760 > 91 94 Sb 0.22222222222222 0.44444444444444 0.37500000000000 121.760 > 91 95 Sb 0.55555555555556 0.44444444444444 0.37500000000000 121.760 > 91 96 Sb 0.88888888888889 0.44444444444444 0.37500000000000 121.760 > 91 97 Sb 0.22222222222222 0.77777777777778 0.37500000000000 121.760 > 91 98 Sb 0.55555555555556 0.77777777777778 0.37500000000000 121.760 > 91 99 Sb 0.88888888888889 0.77777777777778 0.37500000000000 121.760 > 91 100 Sb 0.22222222222222 0.11111111111111 0.87500000000000 121.760 > 91 101 Sb 0.55555555555556 0.11111111111111 0.87500000000000 121.760 > 91 102 Sb 0.88888888888889 0.11111111111111 0.87500000000000 121.760 > 91 103 Sb 0.22222222222222 0.44444444444444 0.87500000000000 121.760 > 91 104 Sb 0.55555555555556 0.44444444444444 0.87500000000000 121.760 > 91 105 Sb 0.88888888888889 0.44444444444444 0.87500000000000 121.760 > 91 106 Sb 0.22222222222222 0.77777777777778 0.87500000000000 121.760 > 91 107 Sb 0.55555555555556 0.77777777777778 0.87500000000000 121.760 > 91 108 Sb 0.88888888888889 0.77777777777778 0.87500000000000 121.760 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.4529867 0.0000000 0.0000000 0.0000000 12.4529867 0.0000000 0.0000000 0.0000000 7.7888991 -------------------------- Born effective charges -------------------------- 1 Be 1.6367691 0.0000000 0.0000000 0.0000000 1.6367691 0.0000000 0.0000000 0.0000000 0.1552615 2 Be 1.6367691 0.0000000 0.0000000 0.0000000 1.6367691 0.0000000 0.0000000 0.0000000 0.1552615 3 Na 1.1969511 0.0000000 0.0000000 0.0000000 1.1969511 0.0000000 0.0000000 0.0000000 1.4584890 4 Na 1.1969511 0.0000000 0.0000000 0.0000000 1.1969511 0.0000000 0.0000000 0.0000000 1.4584890 5 Sb -2.8337202 -0.0000000 0.0000000 -0.0000000 -2.8337202 0.0000000 0.0000000 0.0000000 -1.6137506 6 Sb -2.8337202 -0.0000000 0.0000000 -0.0000000 -2.8337202 0.0000000 0.0000000 0.0000000 -1.6137506 ---------------------------------------------------------------------------- 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 (xyx) 0.00000000 (xyx) 0.00000000 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:23:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:23:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.143921169301384 0.000000000000000 0.000000000000000 b -2.071960584650693 3.588741003895115 0.000000000000000 c 0.000000000000000 0.000000000000000 9.161245760000000 Atomic positions (fractional): 1 Be 0.66666666666667 0.33333333333333 0.25000000000000 9.012 2 Be 0.33333333333333 0.66666666666667 0.75000000000000 9.012 3 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 4 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 5 Sb 0.33333333333333 0.66666666666667 0.25000000000000 121.760 6 Sb 0.66666666666667 0.33333333333333 0.75000000000000 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.431763507904153 0.000000000000000 0.000000000000000 b -6.215881753952079 10.766223011685344 0.000000000000000 c 0.000000000000000 0.000000000000000 18.322491520000000 Atomic positions (fractional): 1 Be 0.22222222222222 0.11111111111111 0.12500000000000 9.012 > 1 2 Be 0.55555555555556 0.11111111111111 0.12500000000000 9.012 > 1 3 Be 0.88888888888889 0.11111111111111 0.12500000000000 9.012 > 1 4 Be 0.22222222222222 0.44444444444444 0.12500000000000 9.012 > 1 5 Be 0.55555555555556 0.44444444444444 0.12500000000000 9.012 > 1 6 Be 0.88888888888889 0.44444444444444 0.12500000000000 9.012 > 1 7 Be 0.22222222222222 0.77777777777778 0.12500000000000 9.012 > 1 8 Be 0.55555555555556 0.77777777777778 0.12500000000000 9.012 > 1 9 Be 0.88888888888889 0.77777777777778 0.12500000000000 9.012 > 1 10 Be 0.22222222222222 0.11111111111111 0.62500000000000 9.012 > 1 11 Be 0.55555555555556 0.11111111111111 0.62500000000000 9.012 > 1 12 Be 0.88888888888889 0.11111111111111 0.62500000000000 9.012 > 1 13 Be 0.22222222222222 0.44444444444444 0.62500000000000 9.012 > 1 14 Be 0.55555555555556 0.44444444444444 0.62500000000000 9.012 > 1 15 Be 0.88888888888889 0.44444444444444 0.62500000000000 9.012 > 1 16 Be 0.22222222222222 0.77777777777778 0.62500000000000 9.012 > 1 17 Be 0.55555555555556 0.77777777777778 0.62500000000000 9.012 > 1 18 Be 0.88888888888889 0.77777777777778 0.62500000000000 9.012 > 1 19 Be 0.11111111111111 0.22222222222222 0.37500000000000 9.012 > 19 20 Be 0.44444444444444 0.22222222222222 0.37500000000000 9.012 > 19 21 Be 0.77777777777778 0.22222222222222 0.37500000000000 9.012 > 19 22 Be 0.11111111111111 0.55555555555556 0.37500000000000 9.012 > 19 23 Be 0.44444444444444 0.55555555555556 0.37500000000000 9.012 > 19 24 Be 0.77777777777778 0.55555555555556 0.37500000000000 9.012 > 19 25 Be 0.11111111111111 0.88888888888889 0.37500000000000 9.012 > 19 26 Be 0.44444444444444 0.88888888888889 0.37500000000000 9.012 > 19 27 Be 0.77777777777778 0.88888888888889 0.37500000000000 9.012 > 19 28 Be 0.11111111111111 0.22222222222222 0.87500000000000 9.012 > 19 29 Be 0.44444444444444 0.22222222222222 0.87500000000000 9.012 > 19 30 Be 0.77777777777778 0.22222222222222 0.87500000000000 9.012 > 19 31 Be 0.11111111111111 0.55555555555556 0.87500000000000 9.012 > 19 32 Be 0.44444444444444 0.55555555555556 0.87500000000000 9.012 > 19 33 Be 0.77777777777778 0.55555555555556 0.87500000000000 9.012 > 19 34 Be 0.11111111111111 0.88888888888889 0.87500000000000 9.012 > 19 35 Be 0.44444444444444 0.88888888888889 0.87500000000000 9.012 > 19 36 Be 0.77777777777778 0.88888888888889 0.87500000000000 9.012 > 19 37 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 37 38 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 37 39 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 37 40 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 37 41 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 37 42 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 37 43 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 37 44 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 37 45 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 37 46 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 37 47 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 37 48 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 37 49 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 37 50 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 37 51 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 37 52 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 37 53 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 37 54 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 37 55 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 55 56 Na 0.33333333333333 0.00000000000000 0.25000000000000 22.990 > 55 57 Na 0.66666666666667 0.00000000000000 0.25000000000000 22.990 > 55 58 Na 0.00000000000000 0.33333333333333 0.25000000000000 22.990 > 55 59 Na 0.33333333333333 0.33333333333333 0.25000000000000 22.990 > 55 60 Na 0.66666666666667 0.33333333333333 0.25000000000000 22.990 > 55 61 Na 0.00000000000000 0.66666666666667 0.25000000000000 22.990 > 55 62 Na 0.33333333333333 0.66666666666667 0.25000000000000 22.990 > 55 63 Na 0.66666666666667 0.66666666666667 0.25000000000000 22.990 > 55 64 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 55 65 Na 0.33333333333333 0.00000000000000 0.75000000000000 22.990 > 55 66 Na 0.66666666666667 0.00000000000000 0.75000000000000 22.990 > 55 67 Na 0.00000000000000 0.33333333333333 0.75000000000000 22.990 > 55 68 Na 0.33333333333333 0.33333333333333 0.75000000000000 22.990 > 55 69 Na 0.66666666666667 0.33333333333333 0.75000000000000 22.990 > 55 70 Na 0.00000000000000 0.66666666666667 0.75000000000000 22.990 > 55 71 Na 0.33333333333333 0.66666666666667 0.75000000000000 22.990 > 55 72 Na 0.66666666666667 0.66666666666667 0.75000000000000 22.990 > 55 73 Sb 0.11111111111111 0.22222222222222 0.12500000000000 121.760 > 73 74 Sb 0.44444444444444 0.22222222222222 0.12500000000000 121.760 > 73 75 Sb 0.77777777777778 0.22222222222222 0.12500000000000 121.760 > 73 76 Sb 0.11111111111111 0.55555555555556 0.12500000000000 121.760 > 73 77 Sb 0.44444444444444 0.55555555555556 0.12500000000000 121.760 > 73 78 Sb 0.77777777777778 0.55555555555556 0.12500000000000 121.760 > 73 79 Sb 0.11111111111111 0.88888888888889 0.12500000000000 121.760 > 73 80 Sb 0.44444444444444 0.88888888888889 0.12500000000000 121.760 > 73 81 Sb 0.77777777777778 0.88888888888889 0.12500000000000 121.760 > 73 82 Sb 0.11111111111111 0.22222222222222 0.62500000000000 121.760 > 73 83 Sb 0.44444444444444 0.22222222222222 0.62500000000000 121.760 > 73 84 Sb 0.77777777777778 0.22222222222222 0.62500000000000 121.760 > 73 85 Sb 0.11111111111111 0.55555555555556 0.62500000000000 121.760 > 73 86 Sb 0.44444444444444 0.55555555555556 0.62500000000000 121.760 > 73 87 Sb 0.77777777777778 0.55555555555556 0.62500000000000 121.760 > 73 88 Sb 0.11111111111111 0.88888888888889 0.62500000000000 121.760 > 73 89 Sb 0.44444444444444 0.88888888888889 0.62500000000000 121.760 > 73 90 Sb 0.77777777777778 0.88888888888889 0.62500000000000 121.760 > 73 91 Sb 0.22222222222222 0.11111111111111 0.37500000000000 121.760 > 91 92 Sb 0.55555555555556 0.11111111111111 0.37500000000000 121.760 > 91 93 Sb 0.88888888888889 0.11111111111111 0.37500000000000 121.760 > 91 94 Sb 0.22222222222222 0.44444444444444 0.37500000000000 121.760 > 91 95 Sb 0.55555555555556 0.44444444444444 0.37500000000000 121.760 > 91 96 Sb 0.88888888888889 0.44444444444444 0.37500000000000 121.760 > 91 97 Sb 0.22222222222222 0.77777777777778 0.37500000000000 121.760 > 91 98 Sb 0.55555555555556 0.77777777777778 0.37500000000000 121.760 > 91 99 Sb 0.88888888888889 0.77777777777778 0.37500000000000 121.760 > 91 100 Sb 0.22222222222222 0.11111111111111 0.87500000000000 121.760 > 91 101 Sb 0.55555555555556 0.11111111111111 0.87500000000000 121.760 > 91 102 Sb 0.88888888888889 0.11111111111111 0.87500000000000 121.760 > 91 103 Sb 0.22222222222222 0.44444444444444 0.87500000000000 121.760 > 91 104 Sb 0.55555555555556 0.44444444444444 0.87500000000000 121.760 > 91 105 Sb 0.88888888888889 0.44444444444444 0.87500000000000 121.760 > 91 106 Sb 0.22222222222222 0.77777777777778 0.87500000000000 121.760 > 91 107 Sb 0.55555555555556 0.77777777777778 0.87500000000000 121.760 > 91 108 Sb 0.88888888888889 0.77777777777778 0.87500000000000 121.760 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.4529867 0.0000000 0.0000000 0.0000000 12.4529867 0.0000000 0.0000000 0.0000000 7.7888991 -------------------------- Born effective charges -------------------------- 1 Be 1.6367691 0.0000000 0.0000000 0.0000000 1.6367691 0.0000000 0.0000000 0.0000000 0.1552615 2 Be 1.6367691 0.0000000 0.0000000 0.0000000 1.6367691 0.0000000 0.0000000 0.0000000 0.1552615 3 Na 1.1969511 0.0000000 0.0000000 0.0000000 1.1969511 0.0000000 0.0000000 0.0000000 1.4584890 4 Na 1.1969511 0.0000000 0.0000000 0.0000000 1.1969511 0.0000000 0.0000000 0.0000000 1.4584890 5 Sb -2.8337202 -0.0000000 0.0000000 -0.0000000 -2.8337202 0.0000000 0.0000000 0.0000000 -1.6137506 6 Sb -2.8337202 -0.0000000 0.0000000 -0.0000000 -2.8337202 0.0000000 0.0000000 0.0000000 -1.6137506 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xyx) 0.00000000 (xyx) 0.00000000 (xxy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 14 14 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.81, Number of G-points: 309, Lambda: 0.28 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 72 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 1.480 ( 0.000 0.000 0.000) 0.000 1.480 ( 0.000 0.000 0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 3.547 ( 0.000 0.000 0.000) 0.000 3.547 ( 0.000 0.000 0.000) 0.000 4.395 ( 0.000 0.000 0.000) 0.000 5.542 ( 0.000 0.000 0.000) 0.000 6.083 ( 0.000 0.000 0.000) 0.000 6.376 ( 0.000 0.000 0.000) 0.000 15.980 ( 0.000 0.000 0.000) 0.000 15.980 ( 0.000 0.000 0.000) 0.000 16.021 ( 0.000 0.000 0.000) 0.000 16.021 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( 14.948 8.630 0.000) 17.260 0.588 ( 24.948 14.404 0.000) 28.807 1.103 ( 47.029 27.152 0.000) 54.304 1.565 ( 7.003 4.043 0.000) 8.087 1.802 ( 24.870 14.359 0.000) 28.717 2.124 ( -4.305 -2.485 0.000) 4.971 3.243 ( 0.863 0.498 0.000) 0.996 3.288 ( 4.473 2.583 0.000) 5.165 3.547 ( -0.062 -0.036 0.000) 0.072 4.064 ( 0.930 0.537 0.000) 1.074 4.393 ( -0.178 -0.103 0.000) 0.205 5.447 ( -7.772 -4.487 0.000) 8.974 6.177 ( 8.064 4.656 0.000) 9.312 6.463 ( 7.385 4.264 0.000) 8.528 15.920 ( -4.516 -2.607 0.000) 5.214 16.003 ( -2.253 -1.301 0.000) 2.601 16.079 ( 4.667 2.694 0.000) 5.389 16.571 ( 2.311 1.334 0.000) 2.668 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 15.147 8.745 0.000) 17.490 1.133 ( 22.260 12.852 0.000) 25.704 1.775 ( 10.638 6.142 0.000) 12.284 1.991 ( -6.831 -3.944 0.000) 7.888 2.140 ( 42.767 24.692 0.000) 49.383 2.470 ( 30.766 17.762 0.000) 35.525 3.273 ( 1.683 0.972 0.000) 1.943 3.418 ( 6.342 3.662 0.000) 7.323 3.544 ( -0.207 -0.120 0.000) 0.240 4.093 ( 1.505 0.869 0.000) 1.737 4.382 ( -0.826 -0.477 0.000) 0.954 5.221 ( -10.950 -6.322 0.000) 12.644 6.438 ( 14.135 8.161 0.000) 16.321 6.699 ( 12.663 7.311 0.000) 14.622 15.787 ( -6.938 -4.006 0.000) 8.012 15.904 ( -6.428 -3.711 0.000) 7.422 16.209 ( 6.049 3.492 0.000) 6.985 16.643 ( 3.726 2.151 0.000) 4.302 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 14.635 8.450 0.000) 16.899 1.600 ( 18.152 10.480 0.000) 20.960 1.830 ( -6.759 -3.902 0.000) 7.804 2.027 ( 10.838 6.257 0.000) 12.515 3.046 ( 35.132 20.283 0.000) 40.566 3.141 ( 26.784 15.464 0.000) 30.928 3.319 ( 2.322 1.341 0.000) 2.682 3.537 ( -0.377 -0.218 0.000) 0.436 3.560 ( 5.604 3.236 0.000) 6.471 4.133 ( 2.154 1.243 0.000) 2.487 4.356 ( -1.411 -0.815 0.000) 1.629 4.989 ( -8.238 -4.756 0.000) 9.513 6.798 ( 16.506 9.530 0.000) 19.060 7.022 ( 14.905 8.606 0.000) 17.211 15.607 ( -8.502 -4.908 0.000) 9.817 15.710 ( -10.336 -5.967 0.000) 11.935 16.333 ( 4.424 2.554 0.000) 5.108 16.732 ( 3.751 2.166 0.000) 4.332 ======================= Grid point 4 (5/72) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 12.323 7.114 0.000) 14.229 1.702 ( -3.840 -2.217 0.000) 4.434 1.962 ( 13.265 7.658 0.000) 15.317 2.256 ( 8.776 5.067 0.000) 10.133 3.377 ( 2.560 1.478 0.000) 2.956 3.528 ( -0.361 -0.209 0.000) 0.417 3.598 ( 14.179 8.186 0.000) 16.372 3.666 ( 3.502 2.022 0.000) 4.044 3.769 ( 24.117 13.924 0.000) 27.848 4.220 ( 6.919 3.995 0.000) 7.990 4.322 ( -1.413 -0.816 0.000) 1.632 4.882 ( -0.478 -0.276 0.000) 0.552 7.167 ( 15.054 8.692 0.000) 17.383 7.362 ( 14.199 8.198 0.000) 16.396 15.404 ( -9.120 -5.266 0.000) 10.531 15.444 ( -12.221 -7.056 0.000) 14.112 16.407 ( 1.998 1.154 0.000) 2.307 16.806 ( 2.522 1.456 0.000) 2.912 ======================= Grid point 5 (6/72) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( 2.587 1.494 0.000) 2.987 1.708 ( 5.698 3.290 0.000) 6.580 2.212 ( 8.662 5.001 0.000) 10.002 2.419 ( 5.269 3.042 0.000) 6.085 3.433 ( 2.216 1.279 0.000) 2.558 3.523 ( -0.052 -0.030 0.000) 0.060 3.720 ( 1.304 0.753 0.000) 1.506 3.771 ( 2.461 1.421 0.000) 2.841 4.103 ( 6.615 3.819 0.000) 7.639 4.295 ( -0.905 -0.523 0.000) 1.045 4.513 ( 16.147 9.323 0.000) 18.645 4.961 ( 6.331 3.655 0.000) 7.310 7.471 ( 11.022 6.363 0.000) 12.727 7.655 ( 10.984 6.342 0.000) 12.683 15.156 ( -11.371 -6.565 0.000) 13.130 15.217 ( -7.628 -4.404 0.000) 8.808 16.431 ( 0.309 0.178 0.000) 0.357 16.845 ( 0.989 0.571 0.000) 1.142 ======================= Grid point 6 (7/72) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 0.083 0.048 0.000) 0.095 1.858 ( 5.326 3.075 0.000) 6.150 2.366 ( 4.866 2.809 0.000) 5.619 2.496 ( 1.512 0.873 0.000) 1.745 3.474 ( 1.290 0.745 0.000) 1.489 3.525 ( 0.187 0.108 0.000) 0.216 3.733 ( 0.082 0.047 0.000) 0.094 3.783 ( -0.412 -0.238 0.000) 0.475 4.189 ( 1.888 1.090 0.000) 2.181 4.281 ( -0.354 -0.204 0.000) 0.408 4.824 ( 9.701 5.601 0.000) 11.202 5.108 ( 5.241 3.026 0.000) 6.052 7.665 ( 5.746 3.318 0.000) 6.635 7.852 ( 5.942 3.431 0.000) 6.861 14.939 ( -6.927 -3.999 0.000) 7.998 15.077 ( -4.366 -2.521 0.000) 5.041 16.430 ( -0.238 -0.137 0.000) 0.275 16.856 ( 0.120 0.069 0.000) 0.138 ======================= Grid point 7 (8/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 0.000 0.000 0.000) 0.000 1.921 ( -0.000 -0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.506 ( 0.000 0.000 0.000) 0.000 3.489 ( 0.000 0.000 0.000) 0.000 3.528 ( 0.000 0.000 0.000) 0.000 3.733 ( 0.000 0.000 0.000) 0.000 3.776 ( 0.000 0.000 0.000) 0.000 4.209 ( 0.000 0.000 0.000) 0.000 4.277 ( 0.000 0.000 0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 5.171 ( 0.000 0.000 0.000) 0.000 7.731 ( -0.000 -0.000 0.000) 0.000 7.921 ( 0.000 0.000 0.000) 0.000 14.857 ( 0.000 0.000 0.000) 0.000 15.026 ( 0.000 0.000 0.000) 0.000 16.426 ( 0.000 0.000 0.000) 0.000 16.857 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 16 (9/72) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 8.737 15.133 0.000) 17.474 1.020 ( 14.506 25.125 0.000) 29.012 1.735 ( 6.818 11.810 0.000) 13.637 1.859 ( 24.923 43.168 0.000) 49.846 2.032 ( -3.695 -6.400 0.000) 7.390 2.263 ( 17.025 29.489 0.000) 34.051 3.260 ( 0.700 1.212 0.000) 1.399 3.383 ( 3.692 6.396 0.000) 7.385 3.546 ( -0.018 -0.031 0.000) 0.036 4.082 ( 0.713 1.236 0.000) 1.427 4.387 ( -0.364 -0.631 0.000) 0.729 5.287 ( -6.164 -10.677 0.000) 12.329 6.355 ( 7.425 12.860 0.000) 14.849 6.624 ( 6.644 11.508 0.000) 13.288 15.863 ( -3.023 -5.237 0.000) 6.047 15.892 ( -3.431 -5.943 0.000) 6.863 16.195 ( 3.742 6.482 0.000) 7.485 16.610 ( 1.441 2.495 0.000) 2.882 ======================= Grid point 17 (10/72) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 11.277 12.986 0.000) 17.199 1.511 ( 13.595 23.046 0.000) 26.758 1.886 ( -5.380 -6.277 0.000) 8.267 1.994 ( 7.184 14.723 0.000) 16.382 2.717 ( 29.888 31.355 0.000) 43.318 2.880 ( 22.622 21.973 0.000) 31.536 3.293 ( 1.755 1.126 0.000) 2.086 3.520 ( 4.461 6.046 0.000) 7.513 3.546 ( -0.173 0.480 0.000) 0.510 4.111 ( 1.358 0.851 0.000) 1.603 4.367 ( -0.946 -1.110 0.000) 1.458 5.063 ( -7.474 -8.667 0.000) 11.445 6.667 ( 12.217 14.325 0.000) 18.827 6.901 ( 10.935 12.509 0.000) 16.615 15.704 ( -7.945 -4.740 0.000) 9.252 15.770 ( -4.342 -8.374 0.000) 9.432 16.313 ( 2.625 5.429 0.000) 6.030 16.668 ( 3.537 0.158 0.000) 3.541 ======================= Grid point 18 (11/72) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 11.341 10.665 0.000) 15.568 1.742 ( -4.482 -4.656 0.000) 6.463 1.929 ( 8.980 21.263 0.000) 23.082 2.255 ( 4.959 15.812 0.000) 16.572 3.342 ( 2.594 1.047 0.000) 2.798 3.384 ( 15.782 8.692 0.000) 18.017 3.488 ( 26.495 20.371 0.000) 33.421 3.572 ( 2.182 6.040 0.000) 6.422 3.641 ( 3.189 4.530 0.000) 5.540 4.154 ( 3.435 0.809 0.000) 3.529 4.335 ( -1.228 -1.203 0.000) 1.719 4.898 ( -3.397 -3.789 0.000) 5.089 7.032 ( 13.228 13.488 0.000) 18.891 7.228 ( 12.398 11.639 0.000) 17.005 15.509 ( -8.813 -5.182 0.000) 10.224 15.569 ( -9.462 -7.269 0.000) 11.932 16.384 ( 1.445 1.742 0.000) 2.263 16.727 ( 4.659 -2.908 0.000) 5.492 ======================= Grid point 19 (12/72) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 7.277 6.366 0.000) 9.668 1.665 ( 0.542 -1.086 0.000) 1.214 2.238 ( 3.625 19.201 0.000) 19.540 2.465 ( 1.172 15.352 0.000) 15.397 3.400 ( 2.791 1.039 0.000) 2.978 3.504 ( 2.089 -1.282 0.000) 2.452 3.715 ( 1.219 2.548 0.000) 2.824 3.757 ( 3.864 7.117 0.000) 8.098 3.995 ( 12.587 7.956 0.000) 14.890 4.305 ( -0.997 -0.848 0.000) 1.309 4.320 ( 14.390 6.300 0.000) 15.708 4.892 ( 4.042 1.195 0.000) 4.215 7.367 ( 10.906 10.972 0.000) 15.470 7.540 ( 11.166 9.395 0.000) 14.592 15.294 ( -10.529 -5.714 0.000) 11.980 15.330 ( -10.150 -3.808 0.000) 10.841 16.401 ( 1.078 -2.175 0.000) 2.427 16.764 ( 4.609 -5.883 0.000) 7.474 ======================= Grid point 20 (13/72) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( -0.141 0.529 0.000) 0.547 1.775 ( 7.217 2.844 0.000) 7.757 2.441 ( -0.924 17.102 0.000) 17.127 2.593 ( -3.266 13.798 0.000) 14.179 3.454 ( 2.127 1.079 0.000) 2.385 3.525 ( 0.974 0.736 0.000) 1.221 3.738 ( -0.204 0.804 0.000) 0.830 3.808 ( -1.572 2.116 0.000) 2.636 4.154 ( 3.785 1.563 0.000) 4.095 4.286 ( -0.528 -0.344 0.000) 0.630 4.668 ( 14.649 5.933 0.000) 15.804 5.019 ( 7.252 1.737 0.000) 7.457 7.612 ( 6.602 7.661 0.000) 10.113 7.783 ( 7.563 6.275 0.000) 9.828 15.059 ( -10.336 -2.831 0.000) 10.716 15.157 ( -7.120 -1.509 0.000) 7.279 16.388 ( 1.650 -4.801 0.000) 5.076 16.771 ( 4.530 -8.118 0.000) 9.297 ======================= Grid point 21 (14/72) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( -0.138 0.420 0.000) 0.442 1.887 ( 3.612 -0.215 0.000) 3.618 2.551 ( -4.888 14.842 0.000) 15.626 2.634 ( -6.626 12.336 0.000) 14.003 3.489 ( 0.618 0.874 0.000) 1.071 3.547 ( -0.495 2.372 0.000) 2.423 3.735 ( -0.287 -0.039 0.000) 0.290 3.790 ( -1.330 0.754 0.000) 1.529 4.201 ( 1.034 0.351 0.000) 1.092 4.279 ( -0.178 -0.008 0.000) 0.178 4.885 ( 6.237 0.474 0.000) 6.255 5.128 ( 4.181 -1.124 0.000) 4.330 7.741 ( 1.348 4.197 0.000) 4.408 7.915 ( 2.334 2.765 0.000) 3.618 14.912 ( -5.380 1.373 0.000) 5.553 15.061 ( -3.494 1.009 0.000) 3.637 16.372 ( 2.744 -5.741 0.000) 6.363 16.766 ( 4.976 -9.085 0.000) 10.359 ======================= Grid point 31 (15/72) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 7.888 13.663 0.000) 15.777 1.758 ( -3.563 -6.171 0.000) 7.126 1.979 ( 13.143 22.765 0.000) 26.287 2.312 ( 9.390 16.263 0.000) 18.779 3.278 ( 8.978 15.550 0.000) 17.955 3.322 ( 1.087 1.882 0.000) 2.174 3.338 ( 17.323 30.004 0.000) 34.645 3.585 ( 2.904 5.030 0.000) 5.809 3.638 ( 3.096 5.362 0.000) 6.192 4.126 ( 0.489 0.847 0.000) 0.978 4.340 ( -0.863 -1.494 0.000) 1.726 4.911 ( -3.367 -5.832 0.000) 6.734 6.985 ( 9.771 16.923 0.000) 19.541 7.177 ( 8.501 14.725 0.000) 17.002 15.575 ( -4.978 -8.621 0.000) 9.955 15.606 ( -4.369 -7.568 0.000) 8.739 16.391 ( 1.119 1.938 0.000) 2.238 16.652 ( -0.875 -1.516 0.000) 1.750 ======================= Grid point 32 (16/72) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 7.539 9.981 0.000) 12.508 1.657 ( -1.993 -3.614 0.000) 4.127 2.385 ( 6.900 23.129 0.000) 24.136 2.612 ( 4.461 19.026 0.000) 19.542 3.368 ( 2.115 1.721 0.000) 2.726 3.435 ( 3.498 -0.196 0.000) 3.504 3.722 ( 1.510 3.226 0.000) 3.562 3.775 ( 5.517 11.531 0.000) 12.783 3.863 ( 14.342 15.384 0.000) 21.032 4.177 ( 6.345 2.655 0.000) 6.879 4.311 ( -0.842 -1.126 0.000) 1.406 4.854 ( 0.759 -0.539 0.000) 0.931 7.315 ( 9.774 14.404 0.000) 17.407 7.468 ( 9.286 12.158 0.000) 15.298 15.389 ( -7.246 -6.735 0.000) 9.893 15.448 ( -6.905 -4.786 0.000) 8.402 16.383 ( -1.702 -2.120 0.000) 2.719 16.616 ( 2.310 -7.940 0.000) 8.270 ======================= Grid point 33 (17/72) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( -0.462 1.666 0.000) 1.729 1.680 ( 6.564 2.560 0.000) 7.045 2.671 ( -0.124 22.740 0.000) 22.740 2.827 ( -2.359 19.875 0.000) 20.014 3.426 ( 2.480 1.781 0.000) 3.053 3.488 ( 3.747 -0.148 0.000) 3.750 3.753 ( -0.264 1.047 0.000) 1.080 3.885 ( -2.784 5.624 0.000) 6.276 4.089 ( 6.016 2.633 0.000) 6.567 4.291 ( -0.525 -0.470 0.000) 0.704 4.461 ( 15.711 7.166 0.000) 17.268 4.916 ( 5.421 0.745 0.000) 5.472 7.589 ( 6.974 11.000 0.000) 13.025 7.723 ( 7.791 8.740 0.000) 11.709 15.202 ( -8.434 -3.173 0.000) 9.011 15.286 ( -8.276 -0.667 0.000) 8.303 16.310 ( -0.724 -6.984 0.000) 7.022 16.573 ( 4.776 -12.987 0.000) 13.837 ======================= Grid point 34 (18/72) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( -0.512 0.974 0.000) 1.101 1.805 ( 5.279 0.032 0.000) 5.279 2.840 ( -5.547 21.532 0.000) 22.235 2.926 ( -7.931 18.352 0.000) 19.992 3.483 ( 1.674 1.908 0.000) 2.539 3.565 ( 2.797 3.431 0.000) 4.426 3.742 ( -0.883 -0.516 0.000) 1.023 3.848 ( -4.278 1.505 0.000) 4.535 4.184 ( 2.301 2.217 0.000) 3.195 4.283 ( -0.270 0.069 0.000) 0.278 4.742 ( 10.827 1.447 0.000) 10.923 5.017 ( 6.155 -2.183 0.000) 6.530 7.765 ( 2.665 7.410 0.000) 7.874 7.898 ( 4.137 5.078 0.000) 6.550 15.053 ( -7.811 2.339 0.000) 8.154 15.164 ( -6.455 2.418 0.000) 6.893 16.239 ( 2.610 -10.009 0.000) 10.343 16.529 ( 7.024 -15.826 0.000) 17.314 ======================= Grid point 35 (19/72) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( -0.574 0.994 0.000) 1.148 1.852 ( 1.787 -3.095 0.000) 3.573 2.907 ( -11.258 19.500 0.000) 22.517 2.938 ( -9.676 16.759 0.000) 19.352 3.510 ( -0.662 1.146 0.000) 1.324 3.617 ( -2.423 4.197 0.000) 4.847 3.729 ( 0.321 -0.557 0.000) 0.643 3.807 ( -0.537 0.930 0.000) 1.074 4.215 ( -0.838 1.451 0.000) 1.675 4.281 ( -0.162 0.281 0.000) 0.324 4.845 ( 2.490 -4.313 0.000) 4.980 5.062 ( 3.132 -5.425 0.000) 6.265 7.825 ( -2.375 4.114 0.000) 4.750 7.959 ( -0.950 1.645 0.000) 1.900 14.995 ( -3.937 6.820 0.000) 7.875 15.120 ( -2.837 4.914 0.000) 5.674 16.210 ( 5.772 -9.998 0.000) 11.545 16.509 ( 9.270 -16.057 0.000) 18.541 ======================= Grid point 47 (20/72) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( -0.794 -1.375 0.000) 1.588 1.612 ( 4.140 7.170 0.000) 8.279 2.802 ( 10.390 17.996 0.000) 20.780 2.974 ( 9.475 16.411 0.000) 18.950 3.412 ( 1.567 2.713 0.000) 3.133 3.434 ( 0.486 0.842 0.000) 0.973 3.761 ( 0.391 0.677 0.000) 0.782 3.989 ( 5.323 9.219 0.000) 10.646 4.007 ( 0.381 0.660 0.000) 0.762 4.294 ( -0.344 -0.595 0.000) 0.687 4.340 ( 7.329 12.694 0.000) 14.658 4.870 ( 1.003 1.737 0.000) 2.006 7.585 ( 7.106 12.308 0.000) 14.211 7.698 ( 6.102 10.569 0.000) 12.204 15.262 ( -3.218 -5.575 0.000) 6.437 15.368 ( -1.983 -3.434 0.000) 3.966 16.294 ( -3.928 -6.804 0.000) 7.857 16.434 ( -5.487 -9.504 0.000) 10.974 ======================= Grid point 48 (21/72) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( -0.635 1.161 0.000) 1.324 1.726 ( 3.976 1.386 0.000) 4.210 3.085 ( 1.879 17.491 0.000) 17.592 3.220 ( -2.550 18.940 0.000) 19.111 3.473 ( 2.061 2.909 0.000) 3.565 3.503 ( 6.756 1.683 0.000) 6.962 3.751 ( -1.034 -1.217 0.000) 1.597 3.951 ( -5.147 0.081 0.000) 5.147 4.168 ( 4.768 6.774 0.000) 8.284 4.288 ( -0.121 0.081 0.000) 0.145 4.582 ( 9.307 4.672 0.000) 10.414 4.907 ( 3.019 -1.914 0.000) 3.575 7.790 ( 4.121 8.851 0.000) 9.763 7.878 ( 4.628 6.607 0.000) 8.066 15.179 ( -3.667 1.202 0.000) 3.859 15.307 ( -4.859 2.824 0.000) 5.620 16.130 ( -3.551 -10.890 0.000) 11.455 16.268 ( 1.716 -16.901 0.000) 16.988 ======================= Grid point 49 (22/72) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( -0.811 1.939 0.000) 2.101 1.779 ( 2.894 -2.486 0.000) 3.815 3.223 ( -4.284 14.665 0.000) 15.278 3.287 ( -9.223 17.609 0.000) 19.878 3.530 ( 0.681 2.781 0.000) 2.863 3.664 ( 5.151 6.299 0.000) 8.137 3.716 ( -0.508 -2.088 0.000) 2.149 3.846 ( -5.303 -2.010 0.000) 5.671 4.275 ( -0.970 7.497 0.000) 7.560 4.288 ( -0.164 0.398 0.000) 0.431 4.730 ( 6.053 -2.371 0.000) 6.501 4.928 ( 4.421 -6.819 0.000) 8.127 7.897 ( -0.115 5.644 0.000) 5.645 7.979 ( 1.327 2.987 0.000) 3.268 15.159 ( -4.716 8.461 0.000) 9.687 15.257 ( -6.151 6.837 0.000) 9.197 16.003 ( 3.595 -13.121 0.000) 13.605 16.165 ( 8.159 -19.957 0.000) 21.560 ======================= Grid point 62 (23/72) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 0.987 1.710 0.000) 1.975 1.731 ( -0.367 -0.635 0.000) 0.733 3.336 ( 4.449 7.707 0.000) 8.899 3.538 ( 2.001 3.466 0.000) 4.003 3.547 ( 2.946 5.103 0.000) 5.892 3.557 ( 6.689 11.586 0.000) 13.378 3.709 ( -1.606 -2.781 0.000) 3.211 3.901 ( -2.576 -4.462 0.000) 5.152 4.292 ( 0.161 0.280 0.000) 0.323 4.346 ( 5.586 9.676 0.000) 11.172 4.647 ( 1.190 2.061 0.000) 2.379 4.836 ( -2.861 -4.956 0.000) 5.722 7.930 ( 2.910 5.040 0.000) 5.820 7.979 ( 1.971 3.415 0.000) 3.943 15.256 ( 3.673 6.361 0.000) 7.345 15.390 ( 2.819 4.882 0.000) 5.637 15.890 ( -7.256 -12.568 0.000) 14.512 15.947 ( -7.926 -13.729 0.000) 15.852 ======================= Grid point 63 (24/72) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( -1.539 2.665 0.000) 3.077 1.719 ( 1.800 -3.119 0.000) 3.601 3.408 ( -2.549 4.415 0.000) 5.098 3.581 ( -6.423 11.124 0.000) 12.845 3.588 ( -1.604 2.777 0.000) 3.207 3.666 ( 1.505 -2.607 0.000) 3.010 3.755 ( 2.312 -4.005 0.000) 4.625 3.797 ( -1.509 2.614 0.000) 3.018 4.295 ( -0.134 0.232 0.000) 0.268 4.470 ( -6.112 10.587 0.000) 12.225 4.672 ( 1.440 -2.495 0.000) 2.881 4.757 ( 5.386 -9.330 0.000) 10.773 7.982 ( -1.586 2.748 0.000) 3.173 8.012 ( -0.192 0.333 0.000) 0.385 15.379 ( -6.930 12.004 0.000) 13.861 15.431 ( -6.091 10.550 0.000) 12.183 15.747 ( 6.598 -11.428 0.000) 13.196 15.771 ( 10.465 -18.126 0.000) 20.930 ======================= Grid point 211 (25/72) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 0.000 0.000 18.678) 18.678 0.415 ( -0.000 0.000 18.678) 18.678 0.656 ( 0.000 -0.000 29.535) 29.535 1.389 ( 0.000 0.000 -8.046) 8.046 1.389 ( 0.000 0.000 -8.046) 8.046 2.075 ( 0.000 -0.000 -9.266) 9.266 3.272 ( 0.000 -0.000 3.309) 3.309 3.272 ( -0.000 0.000 3.309) 3.309 3.524 ( 0.000 0.000 -2.150) 2.150 3.524 ( -0.000 0.000 -2.150) 2.150 5.369 ( -0.000 0.000 0.412) 0.412 5.499 ( 0.000 -0.000 -3.453) 3.453 6.116 ( -0.000 -0.000 1.263) 1.263 6.345 ( -0.000 0.000 -2.772) 2.772 15.989 ( 0.000 -0.000 0.769) 0.769 15.989 ( 0.000 -0.000 0.769) 0.769 16.022 ( -0.000 0.000 0.070) 0.070 16.022 ( -0.000 0.000 0.070) 0.070 ======================= Grid point 212 (26/72) ======================= q-point: ( 0.07 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 7.463 4.309 21.057) 22.752 0.715 ( 20.124 11.619 10.438) 25.474 1.207 ( 41.529 23.977 9.406) 48.867 1.483 ( 7.723 4.459 -7.205) 11.465 1.696 ( 21.415 12.364 -8.939) 26.294 2.063 ( 0.971 0.561 -6.143) 6.244 3.280 ( 0.710 0.410 3.164) 3.269 3.328 ( 4.543 2.623 3.508) 6.310 3.523 ( -0.015 -0.009 -2.101) 2.102 3.735 ( 11.195 6.464 -11.110) 17.046 4.895 ( -20.608 -11.898 19.363) 30.679 5.396 ( -8.305 -4.795 -4.241) 10.486 6.200 ( 7.885 4.552 1.964) 9.314 6.433 ( 7.494 4.327 -2.659) 9.052 15.932 ( -4.364 -2.520 1.059) 5.150 16.000 ( -2.533 -1.463 -0.345) 2.945 16.087 ( 5.279 3.048 0.749) 6.141 16.345 ( 14.081 8.130 -11.803) 20.092 ======================= Grid point 213 (27/72) ======================= q-point: ( 0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 10.501 6.063 14.346) 18.784 1.197 ( 20.693 11.947 5.584) 24.538 1.713 ( 11.516 6.649 -5.466) 14.378 1.871 ( -3.464 -2.000 -10.067) 10.833 2.176 ( 40.913 23.621 3.293) 47.357 2.470 ( 29.658 17.123 -0.889) 34.258 3.305 ( 1.404 0.810 2.749) 3.191 3.459 ( 6.346 3.664 3.780) 8.245 3.522 ( -0.092 -0.053 -1.933) 1.935 3.934 ( 6.480 3.741 -9.216) 11.871 4.584 ( -8.538 -4.929 12.256) 15.729 5.161 ( -11.092 -6.404 -5.166) 13.811 6.460 ( 14.109 8.146 1.936) 16.407 6.673 ( 12.856 7.422 -2.341) 15.028 15.801 ( -6.979 -4.029 1.203) 8.148 15.896 ( -6.565 -3.790 -0.785) 7.621 16.231 ( 6.550 3.782 1.994) 7.822 16.560 ( 6.502 3.754 -6.447) 9.896 ======================= Grid point 214 (28/72) ======================= q-point: ( 0.21 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 11.970 6.911 8.206) 16.074 1.639 ( 17.428 10.062 3.464) 20.420 1.765 ( -4.669 -2.695 -5.787) 7.909 1.983 ( 11.555 6.671 -3.824) 13.880 3.046 ( 33.779 19.502 0.246) 39.006 3.137 ( 26.660 15.392 -0.615) 30.790 3.344 ( 1.966 1.135 2.125) 3.110 3.519 ( -0.188 -0.108 -1.610) 1.625 3.601 ( 5.764 3.328 3.889) 7.708 4.055 ( 4.450 2.569 -5.944) 7.857 4.444 ( -4.162 -2.403 6.655) 8.209 4.933 ( -7.869 -4.543 -4.951) 10.347 6.819 ( 16.465 9.506 1.820) 19.099 7.000 ( 15.115 8.727 -1.916) 17.558 15.618 ( -8.736 -5.043 0.931) 10.130 15.701 ( -10.219 -5.900 -0.796) 11.827 16.363 ( 4.692 2.709 2.720) 6.063 16.683 ( 4.399 2.540 -4.169) 6.572 ======================= Grid point 215 (29/72) ======================= q-point: ( 0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 10.917 6.303 4.259) 13.306 1.682 ( -2.100 -1.212 -1.884) 3.070 1.989 ( 12.900 7.448 2.401) 15.088 2.226 ( 9.288 5.363 -2.603) 11.036 3.393 ( 2.198 1.269 1.410) 2.904 3.515 ( -0.143 -0.083 -1.173) 1.184 3.600 ( 14.055 8.115 0.010) 16.230 3.642 ( 9.267 5.350 -1.847) 10.859 3.791 ( 16.551 9.556 2.536) 19.279 4.166 ( 5.810 3.355 -4.573) 8.120 4.395 ( 0.819 0.473 5.930) 6.005 4.836 ( 0.057 0.033 -4.057) 4.058 7.187 ( 15.075 8.704 1.753) 17.495 7.344 ( 14.352 8.286 -1.543) 16.644 15.408 ( -9.412 -5.434 0.356) 10.873 15.440 ( -11.921 -6.882 -0.324) 13.769 16.442 ( 2.176 1.257 3.126) 4.011 16.764 ( 2.626 1.516 -3.639) 4.737 ======================= Grid point 216 (30/72) ======================= q-point: ( 0.36 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 3.087 1.782 3.115) 4.734 1.711 ( 5.665 3.271 0.111) 6.542 2.232 ( 8.423 4.863 1.807) 9.892 2.400 ( 5.687 3.284 -1.705) 6.785 3.441 ( 1.928 1.113 0.759) 2.352 3.514 ( 0.105 0.060 -0.766) 0.776 3.717 ( 1.180 0.682 -0.079) 1.365 3.773 ( 2.229 1.287 -0.164) 2.579 4.086 ( 7.036 4.062 -0.853) 8.169 4.257 ( 1.117 0.645 -3.229) 3.477 4.577 ( 13.590 7.846 5.152) 16.517 4.929 ( 6.870 3.966 -2.951) 8.463 7.492 ( 11.108 6.413 1.843) 12.958 7.641 ( 11.063 6.387 -1.322) 12.843 15.163 ( -10.960 -6.328 0.593) 12.669 15.213 ( -7.932 -4.580 -0.444) 9.170 16.470 ( 0.444 0.256 3.426) 3.464 16.805 ( 0.995 0.575 -3.588) 3.767 ======================= Grid point 217 (31/72) ======================= q-point: ( 0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 0.695 0.401 4.567) 4.637 1.852 ( 4.939 2.851 -0.692) 5.744 2.381 ( 4.621 2.668 1.299) 5.492 2.486 ( 1.891 1.092 -0.898) 2.361 3.477 ( 1.142 0.659 0.319) 1.356 3.519 ( 0.236 0.136 -0.545) 0.610 3.727 ( 0.043 0.025 -0.314) 0.318 3.780 ( -0.577 -0.333 -0.497) 0.831 4.179 ( 2.094 1.209 -0.477) 2.464 4.266 ( 0.110 0.063 -1.382) 1.388 4.856 ( 9.048 5.224 2.792) 10.815 5.085 ( 5.535 3.195 -2.065) 6.716 7.688 ( 5.820 3.360 2.002) 7.013 7.839 ( 5.973 3.448 -1.228) 7.005 14.955 ( -6.631 -3.828 1.345) 7.774 15.066 ( -4.560 -2.633 -0.988) 5.358 16.471 ( -0.162 -0.094 3.632) 3.636 16.816 ( 0.126 0.073 -3.590) 3.593 ======================= Grid point 218 (32/72) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 0.000 0.000 5.189) 5.189 1.911 ( -0.000 -0.000 -1.122) 1.122 2.439 ( 0.000 0.000 0.942) 0.942 2.502 ( 0.000 0.000 -0.409) 0.409 3.491 ( 0.000 0.000 0.175) 0.175 3.522 ( 0.000 0.000 -0.500) 0.500 3.727 ( 0.000 0.000 -0.368) 0.368 3.771 ( 0.000 0.000 -0.619) 0.619 4.202 ( 0.000 0.000 -0.364) 0.364 4.267 ( 0.000 0.000 -0.937) 0.937 4.962 ( 0.000 0.000 2.210) 2.210 5.152 ( 0.000 0.000 -1.758) 1.758 7.755 ( 0.000 0.000 2.076) 2.076 7.908 ( 0.000 0.000 -1.203) 1.203 14.876 ( 0.000 0.000 1.656) 1.656 15.012 ( 0.000 0.000 -1.198) 1.198 16.468 ( 0.000 0.000 3.705) 3.705 16.816 ( 0.000 0.000 -3.585) 3.585 ======================= Grid point 227 (33/72) ======================= q-point: ( 0.07 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 5.597 9.694 16.205) 19.696 1.093 ( 13.296 23.028 6.317) 27.331 1.666 ( 7.311 12.663 -6.026) 15.815 1.883 ( -0.338 -0.585 -11.431) 11.451 1.907 ( 23.716 41.078 4.388) 47.635 2.281 ( 14.923 25.848 -0.557) 29.851 3.295 ( 0.596 1.032 2.950) 3.182 3.422 ( 3.649 6.320 3.623) 8.147 3.524 ( 0.040 0.070 -1.983) 1.985 3.890 ( 4.249 7.359 -10.155) 13.241 4.643 ( -6.114 -10.590 14.432) 18.916 5.229 ( -6.336 -10.975 -5.014) 13.628 6.377 ( 7.406 12.828 1.948) 14.940 6.597 ( 6.747 11.686 -2.442) 13.713 15.873 ( -3.088 -5.348 0.833) 6.231 15.895 ( -3.400 -5.889 0.212) 6.804 16.207 ( 3.954 6.848 1.159) 7.992 16.506 ( 3.844 6.658 -7.642) 10.840 ======================= Grid point 228 (34/72) ======================= q-point: ( 0.14 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 8.878 10.020 9.977) 16.696 1.552 ( 12.874 21.617 3.587) 25.414 1.805 ( -3.567 -3.898 -7.049) 8.809 1.945 ( 7.822 15.432 -4.303) 17.829 2.729 ( 28.771 30.009 1.235) 41.591 2.879 ( 22.547 22.219 -0.551) 31.660 3.323 ( 1.519 1.151 2.590) 3.215 3.526 ( 0.079 0.661 -1.756) 1.878 3.558 ( 4.350 5.628 3.535) 7.943 4.011 ( 3.636 3.493 -6.951) 8.587 4.483 ( -4.074 -4.671 8.179) 10.263 5.004 ( -7.303 -8.451 -5.132) 12.292 6.687 ( 12.185 14.250 1.836) 18.839 6.878 ( 11.102 12.728 -2.048) 17.013 15.714 ( -7.835 -4.999 0.875) 9.335 15.768 ( -4.880 -7.973 -0.212) 9.350 16.333 ( 3.203 5.200 1.861) 6.384 16.614 ( 4.362 1.389 -4.444) 6.380 ======================= Grid point 229 (35/72) ======================= q-point: ( 0.21 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 9.866 8.986 5.380) 14.389 1.701 ( -2.529 -3.175 -3.605) 5.428 1.960 ( 8.405 20.711 2.728) 22.517 2.221 ( 5.413 16.370 -2.911) 17.486 3.352 ( 4.947 1.912 0.683) 5.348 3.386 ( 15.076 8.329 -0.003) 17.224 3.473 ( 20.951 17.944 -0.753) 27.596 3.558 ( 2.840 6.665 -1.206) 7.345 3.682 ( 4.876 4.565 3.699) 7.635 4.099 ( 4.336 1.615 -4.742) 6.625 4.401 ( -1.668 -1.607 5.496) 5.963 4.848 ( -2.997 -3.367 -4.419) 6.313 7.051 ( 13.241 13.402 1.697) 18.916 7.210 ( 12.535 11.880 -1.603) 17.345 15.516 ( -9.005 -5.291 0.648) 10.465 15.566 ( -9.544 -6.991 -0.367) 11.836 16.411 ( 2.029 1.367 2.433) 3.450 16.688 ( 4.667 -2.329 -3.391) 6.221 ======================= Grid point 230 (36/72) ======================= q-point: ( 0.29 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 6.942 5.616 2.787) 9.354 1.663 ( 1.547 -0.365 -0.326) 1.622 2.261 ( 3.422 18.909 1.956) 19.315 2.444 ( 1.499 15.783 -1.927) 15.971 3.411 ( 2.594 0.817 0.986) 2.893 3.496 ( 1.962 -1.011 -0.736) 2.327 3.714 ( 1.281 2.963 0.019) 3.228 3.760 ( 3.668 6.763 -0.033) 7.693 3.974 ( 12.300 7.340 -0.856) 14.349 4.215 ( 5.536 1.364 -4.802) 7.454 4.440 ( 7.901 4.181 6.898) 11.291 4.854 ( 4.520 1.620 -3.416) 5.893 7.386 ( 11.014 10.922 1.697) 15.604 7.526 ( 11.202 9.637 -1.265) 14.831 15.299 ( -10.523 -5.432 0.416) 11.850 15.328 ( -10.211 -3.898 -0.208) 10.931 16.434 ( 1.540 -2.472 2.904) 4.113 16.727 ( 4.390 -5.462 -3.224) 7.714 ======================= Grid point 231 (37/72) ======================= q-point: ( 0.36 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 0.850 0.613 3.519) 3.671 1.774 ( 6.780 2.559 -0.260) 7.251 2.457 ( -1.085 16.869 1.465) 16.967 2.580 ( -2.965 14.204 -1.117) 14.553 3.460 ( 1.923 1.020 0.554) 2.246 3.518 ( 0.959 0.770 -0.625) 1.380 3.734 ( -0.414 0.823 -0.124) 0.930 3.804 ( -1.599 1.698 -0.584) 2.405 4.142 ( 4.111 1.955 -0.552) 4.586 4.261 ( 0.678 0.041 -2.179) 2.283 4.713 ( 13.102 5.327 3.797) 14.644 4.993 ( 7.637 2.053 -2.382) 8.259 7.634 ( 6.744 7.633 1.844) 10.351 7.771 ( 7.510 6.510 -1.088) 9.998 15.071 ( -10.013 -2.598 1.013) 10.394 15.150 ( -7.408 -1.529 -0.639) 7.591 16.424 ( 1.976 -5.042 3.251) 6.316 16.735 ( 4.302 -7.723 -3.239) 9.415 ======================= Grid point 232 (38/72) ======================= q-point: ( 0.43 0.07 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 0.416 0.126 4.635) 4.655 1.878 ( 3.412 -0.332 -1.010) 3.574 2.562 ( -5.026 14.673 1.011) 15.543 2.629 ( -6.465 12.662 -0.401) 14.223 3.492 ( 0.496 0.973 0.335) 1.143 3.540 ( -0.440 2.181 -0.663) 2.321 3.730 ( -0.320 0.046 -0.300) 0.441 3.783 ( -1.273 0.445 -0.778) 1.557 4.195 ( 1.026 0.572 -0.268) 1.205 4.267 ( 0.078 0.090 -1.072) 1.079 4.912 ( 5.896 0.340 2.383) 6.369 5.108 ( 4.290 -0.970 -1.775) 4.743 7.764 ( 1.435 4.147 1.981) 4.814 7.904 ( 2.228 2.988 -1.021) 3.865 14.929 ( -5.213 1.430 1.540) 5.620 15.050 ( -3.689 1.139 -0.985) 3.984 16.410 ( 2.953 -5.991 3.432) 7.510 16.729 ( 4.755 -8.694 -3.242) 10.426 ======================= Grid point 242 (39/72) ======================= q-point: ( 0.14 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 6.654 11.526 5.772) 14.507 1.707 ( -2.239 -3.878 -4.390) 6.271 2.013 ( 12.595 21.816 2.829) 25.349 2.277 ( 9.771 16.924 -3.029) 19.776 3.282 ( 9.037 15.652 0.177) 18.075 3.285 ( 9.717 16.830 -1.574) 19.498 3.389 ( 7.734 13.396 2.924) 15.742 3.570 ( 3.186 5.518 -1.442) 6.533 3.667 ( 2.852 4.940 2.908) 6.402 4.067 ( 1.253 2.170 -4.959) 5.556 4.409 ( -1.513 -2.620 5.618) 6.381 4.859 ( -3.080 -5.335 -4.521) 7.642 7.003 ( 9.717 16.830 1.643) 19.503 7.159 ( 8.669 15.016 -1.592) 17.412 15.583 ( -4.950 -8.574 0.623) 9.920 15.607 ( -4.445 -7.698 0.061) 8.889 16.407 ( 1.073 1.859 1.513) 2.626 16.618 ( -0.485 -0.840 -2.946) 3.101 ======================= Grid point 243 (40/72) ======================= q-point: ( 0.21 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 6.788 8.715 2.798) 11.395 1.645 ( -0.843 -2.214 -1.090) 2.608 2.407 ( 6.683 22.725 1.929) 23.766 2.589 ( 4.797 19.395 -2.052) 20.084 3.378 ( 2.170 1.564 0.850) 2.806 3.435 ( 3.192 -0.016 -0.147) 3.196 3.728 ( 1.424 4.363 0.565) 4.624 3.778 ( 5.324 11.795 0.079) 12.941 3.838 ( 13.509 12.629 -1.063) 18.523 4.121 ( 4.799 1.196 -4.526) 6.704 4.393 ( 1.483 1.169 6.303) 6.580 4.813 ( 1.111 -0.041 -3.628) 3.794 7.332 ( 9.812 14.321 1.509) 17.425 7.456 ( 9.399 12.490 -1.101) 15.670 15.398 ( -7.293 -6.472 0.778) 9.782 15.446 ( -7.006 -4.898 -0.234) 8.552 16.401 ( -1.142 -2.551 1.653) 3.247 16.590 ( 2.114 -7.261 -2.291) 7.901 ======================= Grid point 244 (41/72) ======================= q-point: ( 0.29 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 0.421 1.615 2.108) 2.689 1.685 ( 6.149 2.467 0.248) 6.630 2.687 ( -0.242 22.482 1.423) 22.528 2.813 ( -1.950 20.149 -1.271) 20.283 3.434 ( 2.414 1.616 0.664) 2.980 3.485 ( 3.404 0.080 -0.296) 3.418 3.755 ( -0.651 1.104 0.375) 1.336 3.875 ( -2.961 4.620 -1.112) 5.599 4.076 ( 6.707 3.653 -0.632) 7.663 4.233 ( 3.402 0.916 -3.991) 5.323 4.543 ( 11.441 5.402 5.878) 13.951 4.886 ( 5.802 1.164 -2.667) 6.491 7.607 ( 7.122 10.932 1.561) 13.140 7.715 ( 7.767 9.103 -0.742) 11.989 15.213 ( -8.442 -2.804 1.005) 8.953 15.281 ( -8.308 -0.774 -0.428) 8.354 16.335 ( -0.086 -7.433 2.199) 7.752 16.548 ( 4.358 -12.292 -2.238) 13.232 ======================= Grid point 245 (42/72) ======================= q-point: ( 0.36 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 0.259 0.616 3.343) 3.410 1.800 ( 4.910 -0.104 -0.647) 4.953 2.852 ( -5.684 21.289 1.012) 22.058 2.922 ( -7.586 18.746 -0.414) 20.227 3.489 ( 1.651 1.953 0.573) 2.621 3.556 ( 2.503 3.198 -0.767) 4.133 3.740 ( -1.078 -0.394 -0.034) 1.148 3.832 ( -3.934 0.870 -1.424) 4.273 4.182 ( 2.271 2.627 -0.014) 3.472 4.266 ( 0.463 0.566 -1.459) 1.632 4.777 ( 9.901 0.983 2.972) 10.384 4.997 ( 6.383 -1.896 -1.846) 6.910 7.785 ( 2.821 7.329 1.722) 8.039 7.892 ( 4.000 5.447 -0.565) 6.782 15.068 ( -7.692 2.490 1.338) 8.195 15.159 ( -6.587 2.557 -0.554) 7.087 16.268 ( 3.052 -10.439 2.624) 11.188 16.503 ( 6.621 -15.142 -2.286) 16.684 ======================= Grid point 246 (43/72) ======================= q-point: ( 0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( -0.152 0.263 3.758) 3.770 1.842 ( 1.732 -2.999 -0.996) 3.603 2.915 ( -11.108 19.239 0.646) 22.224 2.941 ( -9.879 17.111 0.170) 19.759 3.516 ( -0.752 1.303 0.622) 1.628 3.603 ( -2.195 3.801 -1.192) 4.548 3.726 ( 0.240 -0.416 -0.143) 0.502 3.793 ( -0.316 0.547 -1.301) 1.446 4.214 ( -0.963 1.668 0.044) 1.926 4.272 ( -0.282 0.489 -0.831) 1.005 4.871 ( 2.524 -4.371 2.217) 5.513 5.045 ( 3.059 -5.299 -1.524) 6.305 7.847 ( -2.301 3.986 1.803) 4.943 7.954 ( -1.154 1.998 -0.516) 2.364 15.012 ( -3.900 6.755 1.507) 7.944 15.114 ( -3.013 5.219 -0.602) 6.056 16.242 ( 6.053 -10.484 2.760) 12.416 16.484 ( 8.879 -15.379 -2.296) 17.906 ======================= Grid point 258 (44/72) ======================= q-point: ( 0.21 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( -0.282 -0.489 0.979) 1.130 1.624 ( 3.690 6.391 0.973) 7.443 2.819 ( 10.296 17.834 1.432) 20.643 2.955 ( 9.527 16.501 -1.645) 19.125 3.420 ( 1.502 2.602 0.573) 3.059 3.438 ( 0.564 0.976 0.272) 1.159 3.769 ( 0.255 0.441 0.857) 0.996 3.969 ( 0.557 0.965 -3.122) 3.315 3.999 ( 5.317 9.209 0.908) 10.672 4.189 ( 2.883 4.993 -5.149) 7.730 4.468 ( 3.898 6.751 7.075) 10.528 4.839 ( 1.280 2.217 -2.780) 3.779 7.602 ( 7.100 12.298 1.390) 14.268 7.692 ( 6.285 10.885 -0.534) 12.581 15.277 ( -3.066 -5.310 1.274) 6.263 15.362 ( -2.062 -3.571 -0.515) 4.156 16.307 ( -3.967 -6.870 1.112) 8.011 16.420 ( -5.230 -9.058 -1.247) 10.534 ======================= Grid point 259 (45/72) ======================= q-point: ( 0.29 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( -0.125 1.013 2.091) 2.327 1.726 ( 3.572 1.200 -0.116) 3.770 3.099 ( 1.697 17.644 1.250) 17.769 3.206 ( -1.616 18.675 -1.164) 18.781 3.477 ( 2.196 2.666 0.368) 3.474 3.504 ( 5.759 1.819 0.006) 6.040 3.754 ( -1.253 -1.162 0.449) 1.767 3.921 ( -4.583 -0.486 -2.673) 5.328 4.172 ( 4.413 6.983 0.419) 8.271 4.260 ( 1.482 1.860 -2.012) 3.115 4.631 ( 7.624 3.194 3.975) 9.172 4.885 ( 3.293 -1.542 -1.966) 4.134 7.807 ( 4.232 8.790 1.417) 9.859 7.878 ( 4.632 6.981 -0.104) 8.379 15.198 ( -3.754 1.465 1.568) 4.324 15.301 ( -4.719 2.782 -0.595) 5.510 16.146 ( -2.972 -11.280 1.395) 11.748 16.257 ( 1.292 -16.148 -0.942) 16.227 ======================= Grid point 260 (46/72) ======================= q-point: ( 0.36 0.21 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( -0.334 1.243 2.432) 2.752 1.773 ( 2.652 -2.337 -0.600) 3.586 3.235 ( -4.668 15.185 1.040) 15.921 3.285 ( -8.688 17.293 -0.160) 19.353 3.537 ( 0.925 2.735 0.660) 2.961 3.646 ( 4.543 5.575 -1.531) 7.353 3.716 ( -0.662 -1.974 0.127) 2.086 3.822 ( -4.638 -2.196 -2.058) 5.528 4.276 ( -0.978 7.286 0.076) 7.352 4.288 ( -0.264 1.758 -0.061) 1.779 4.754 ( 5.793 -3.072 2.069) 6.876 4.913 ( 4.506 -6.546 -1.349) 8.060 7.916 ( 0.012 5.512 1.512) 5.716 7.981 ( 1.167 3.377 0.093) 3.574 15.176 ( -4.861 8.431 1.436) 9.837 15.255 ( -6.008 7.125 -0.207) 9.322 16.023 ( 3.997 -13.653 1.744) 14.332 16.155 ( 7.695 -19.176 -0.989) 20.686 ======================= Grid point 273 (47/72) ======================= q-point: ( 0.29 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 0.779 1.349 1.618) 2.246 1.730 ( -0.334 -0.579 -0.189) 0.695 3.357 ( 4.689 8.121 1.874) 9.563 3.516 ( 4.870 8.434 -1.818) 9.907 3.545 ( 2.677 4.636 -0.056) 5.354 3.557 ( 3.572 6.187 -0.121) 7.145 3.713 ( -1.624 -2.813 0.428) 3.276 3.867 ( -2.580 -4.468 -2.848) 5.893 4.303 ( 1.256 2.175 0.882) 2.662 4.344 ( 5.341 9.251 -0.121) 10.682 4.669 ( 0.475 0.823 1.921) 2.143 4.822 ( -2.653 -4.595 -1.311) 5.465 7.946 ( 2.877 4.983 1.291) 5.896 7.985 ( 2.122 3.676 0.446) 4.268 15.276 ( 3.626 6.281 1.757) 7.462 15.385 ( 2.935 5.084 -0.526) 5.894 15.902 ( -7.240 -12.539 0.989) 14.513 15.948 ( -7.780 -13.476 0.023) 15.561 ======================= Grid point 274 (48/72) ======================= q-point: ( 0.36 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( -1.160 2.010 1.199) 2.612 1.719 ( 1.562 -2.705 -0.036) 3.124 3.434 ( -2.862 4.958 2.221) 6.140 3.570 ( -6.172 10.689 -0.891) 12.375 3.591 ( -1.430 2.477 0.312) 2.878 3.668 ( 1.425 -2.469 0.203) 2.858 3.738 ( 2.128 -3.687 -1.404) 4.482 3.755 ( -0.938 1.625 -3.451) 3.928 4.329 ( -1.103 1.911 2.689) 3.478 4.464 ( -5.823 10.086 -0.639) 11.664 4.679 ( 1.918 -3.321 0.625) 3.886 4.748 ( 5.161 -8.939 -0.775) 10.351 7.997 ( -1.478 2.560 1.213) 3.195 8.022 ( -0.361 0.625 0.691) 0.999 15.394 ( -6.892 11.938 1.208) 13.838 15.436 ( -6.215 10.764 0.356) 12.435 15.755 ( 6.951 -12.040 0.702) 13.920 15.775 ( 10.077 -17.453 0.310) 20.156 ======================= Grid point 422 (49/72) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 0.000 0.000 17.026) 17.026 0.807 ( 0.000 -0.000 17.026) 17.026 1.147 ( 0.000 -0.000 -13.728) 13.728 1.147 ( -0.000 -0.000 -13.728) 13.728 1.270 ( 0.000 -0.000 26.150) 26.150 1.768 ( 0.000 0.000 -18.798) 18.798 3.362 ( 0.000 0.000 4.540) 4.540 3.362 ( 0.000 0.000 4.540) 4.540 3.457 ( -0.000 -0.000 -3.868) 3.868 3.457 ( 0.000 -0.000 -3.868) 3.868 5.381 ( -0.000 -0.000 0.882) 0.882 5.421 ( 0.000 -0.000 -2.981) 2.981 6.170 ( 0.000 0.000 3.680) 3.680 6.263 ( 0.000 0.000 -4.415) 4.415 16.008 ( -0.000 0.000 0.823) 0.823 16.008 ( -0.000 0.000 0.823) 0.823 16.021 ( -0.000 0.000 -0.305) 0.305 16.021 ( 0.000 0.000 -0.305) 0.305 ======================= Grid point 423 (50/72) ======================= q-point: ( 0.07 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 13.819 7.978 13.413) 20.845 1.098 ( 10.172 5.873 18.044) 21.530 1.269 ( 9.885 5.707 -11.911) 16.497 1.442 ( 16.708 9.646 -13.018) 23.274 1.497 ( 26.017 15.021 15.306) 33.716 1.841 ( 10.862 6.271 -13.951) 18.760 3.367 ( 0.401 0.232 4.377) 4.402 3.430 ( 5.425 3.132 5.556) 8.373 3.458 ( 0.137 0.079 -3.761) 3.764 3.561 ( 7.662 4.423 -6.409) 10.925 5.157 ( -15.351 -8.863 7.226) 19.142 5.286 ( -10.477 -6.049 -5.400) 13.248 6.263 ( 7.992 4.614 3.785) 9.975 6.355 ( 7.778 4.491 -4.253) 9.938 15.961 ( -3.903 -2.253 1.356) 4.706 15.986 ( -3.203 -1.850 -0.915) 3.810 16.114 ( 7.298 4.213 1.881) 8.634 16.178 ( 11.206 6.470 -4.433) 13.677 ======================= Grid point 424 (51/72) ======================= q-point: ( 0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 4.541 2.622 17.432) 18.204 1.359 ( 17.279 9.976 8.700) 21.766 1.554 ( 13.901 8.026 -8.627) 18.223 1.589 ( 0.484 0.279 -15.176) 15.186 2.279 ( 36.421 21.028 5.834) 42.459 2.405 ( 31.614 18.253 -4.952) 36.839 3.381 ( 0.808 0.466 3.887) 3.998 3.463 ( 0.256 0.148 -3.411) 3.423 3.579 ( 6.865 3.963 6.915) 10.519 3.746 ( 7.661 4.423 -8.140) 12.021 4.825 ( -12.240 -7.067 9.648) 17.113 5.014 ( -11.780 -6.801 -7.841) 15.701 6.521 ( 13.888 8.018 3.533) 16.421 6.604 ( 13.361 7.714 -3.763) 15.880 15.834 ( -6.995 -4.039 1.737) 8.262 15.870 ( -6.837 -3.947 -1.479) 8.031 16.298 ( 7.760 4.480 4.177) 9.886 16.413 ( 8.525 4.922 -6.317) 11.696 ======================= Grid point 425 (52/72) ======================= q-point: ( 0.21 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 6.293 3.634 11.300) 13.435 1.589 ( 0.282 0.163 -9.948) 9.953 1.742 ( 15.590 9.001 5.705) 18.884 1.873 ( 13.372 7.720 -5.915) 16.535 3.065 ( 30.595 17.664 1.554) 35.362 3.107 ( 27.697 15.991 -1.982) 32.043 3.404 ( 1.164 0.672 3.096) 3.375 3.470 ( 0.359 0.207 -2.792) 2.822 3.727 ( 5.987 3.456 7.386) 10.116 3.900 ( 5.858 3.382 -7.907) 10.406 4.611 ( -6.324 -3.651 8.208) 10.986 4.789 ( -7.161 -4.134 -7.777) 11.351 6.874 ( 16.194 9.350 3.062) 18.948 6.943 ( 15.645 9.032 -3.112) 18.331 15.645 ( -9.289 -5.363 1.439) 10.822 15.677 ( -9.855 -5.690 -1.356) 11.461 16.449 ( 5.192 2.998 4.940) 7.769 16.569 ( 5.223 3.015 -5.785) 8.357 ======================= Grid point 426 (53/72) ======================= q-point: ( 0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 7.185 4.148 5.475) 9.940 1.617 ( 2.244 1.296 -4.071) 4.826 2.060 ( 11.894 6.867 3.955) 14.292 2.151 ( 10.526 6.077 -4.076) 12.819 3.433 ( 1.357 0.783 2.130) 2.644 3.479 ( 0.475 0.274 -1.988) 2.062 3.596 ( 13.616 7.861 -0.149) 15.723 3.606 ( 13.431 7.754 -1.134) 15.550 3.888 ( 9.554 5.516 6.089) 12.601 4.036 ( 6.561 3.788 -6.916) 10.258 4.550 ( 1.791 1.034 7.746) 8.017 4.714 ( 1.169 0.675 -6.865) 6.997 7.238 ( 14.998 8.659 2.715) 17.530 7.298 ( 14.703 8.489 -2.586) 17.173 15.418 ( -10.180 -5.877 0.560) 11.768 15.431 ( -11.139 -6.431 -0.540) 12.873 16.536 ( 2.530 1.461 5.291) 6.045 16.659 ( 2.718 1.569 -5.605) 6.423 ======================= Grid point 427 (54/72) ======================= q-point: ( 0.36 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 4.257 2.458 3.257) 5.897 1.701 ( 5.281 3.049 -1.282) 6.231 2.285 ( 7.717 4.455 2.868) 9.361 2.349 ( 6.678 3.855 -2.805) 8.205 3.464 ( 1.257 0.725 1.232) 1.903 3.492 ( 0.567 0.327 -1.237) 1.399 3.725 ( 1.238 0.715 0.976) 1.731 3.755 ( 1.679 0.969 -1.395) 2.389 4.097 ( 6.334 3.657 2.170) 7.628 4.171 ( 3.988 2.302 -4.143) 6.194 4.708 ( 10.531 6.080 6.333) 13.711 4.837 ( 8.337 4.813 -5.267) 10.973 7.543 ( 11.230 6.484 2.662) 13.237 7.600 ( 11.204 6.468 -2.345) 13.148 15.180 ( -9.938 -5.737 0.885) 11.509 15.199 ( -8.781 -5.070 -0.792) 10.171 16.572 ( 0.727 0.420 5.616) 5.679 16.700 ( 0.939 0.542 -5.716) 5.817 ======================= Grid point 428 (55/72) ======================= q-point: ( 0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 2.183 1.261 5.343) 5.908 1.815 ( 3.808 2.199 -2.958) 5.300 2.418 ( 3.892 2.247 1.892) 4.876 2.458 ( 2.839 1.639 -1.645) 3.668 3.488 ( 0.785 0.453 0.631) 1.104 3.504 ( 0.430 0.248 -0.770) 0.917 3.730 ( -0.255 -0.147 0.728) 0.785 3.757 ( -0.603 -0.348 -1.465) 1.622 4.186 ( 2.022 1.167 1.192) 2.621 4.225 ( 1.205 0.696 -2.125) 2.541 4.934 ( 7.664 4.425 4.074) 9.743 5.021 ( 6.379 3.683 -3.634) 8.214 7.743 ( 5.953 3.437 2.772) 7.412 7.800 ( 6.008 3.469 -2.301) 7.309 14.993 ( -5.909 -3.412 1.997) 7.109 15.035 ( -5.119 -2.955 -1.776) 6.172 16.578 ( -0.007 -0.004 5.847) 5.847 16.710 ( 0.103 0.059 -5.820) 5.821 ======================= Grid point 429 (56/72) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 0.000 0.000 6.250) 6.250 1.860 ( 0.000 0.000 -3.752) 3.752 2.464 ( 0.000 0.000 1.211) 1.211 2.488 ( 0.000 0.000 -0.881) 0.881 3.497 ( 0.000 0.000 0.418) 0.418 3.509 ( 0.000 0.000 -0.621) 0.621 3.726 ( 0.000 0.000 0.474) 0.474 3.748 ( -0.000 -0.000 -1.307) 1.307 4.207 ( 0.000 0.000 0.970) 0.970 4.238 ( 0.000 0.000 -1.584) 1.584 5.026 ( 0.000 0.000 3.338) 3.338 5.098 ( 0.000 0.000 -3.058) 3.058 7.812 ( 0.000 0.000 2.837) 2.837 7.870 ( 0.000 0.000 -2.305) 2.305 14.923 ( 0.000 0.000 2.448) 2.448 14.975 ( 0.000 0.000 -2.165) 2.165 16.577 ( 0.000 0.000 5.926) 5.926 16.710 ( 0.000 0.000 -5.851) 5.851 ======================= Grid point 438 (57/72) ======================= q-point: ( 0.07 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 2.461 4.263 18.374) 19.022 1.273 ( 10.749 18.618 9.500) 23.503 1.492 ( 8.797 15.237 -9.296) 19.899 1.581 ( 1.302 2.255 -15.783) 15.996 2.043 ( 20.474 35.462 7.548) 41.638 2.203 ( 16.767 29.041 -6.233) 34.108 3.375 ( 0.369 0.638 4.101) 4.167 3.461 ( 0.168 0.291 -3.491) 3.507 3.538 ( 3.955 6.850 6.492) 10.233 3.697 ( 4.604 7.975 -7.915) 12.143 4.905 ( -7.889 -13.664 9.704) 18.523 5.089 ( -7.036 -12.187 -7.464) 15.930 6.439 ( 7.301 12.645 3.629) 15.045 6.525 ( 7.020 12.159 -3.914) 14.575 15.891 ( -3.235 -5.604 0.683) 6.507 15.899 ( -3.343 -5.791 0.003) 6.687 16.251 ( 4.589 7.948 3.083) 9.681 16.349 ( 5.167 8.949 -6.003) 11.951 ======================= Grid point 439 (58/72) ======================= q-point: ( 0.14 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 4.412 4.479 13.378) 14.782 1.570 ( 1.788 1.122 -9.860) 10.084 1.685 ( 9.580 18.341 4.229) 21.120 1.821 ( 9.374 17.450 -6.554) 20.865 2.775 ( 26.095 26.914 2.901) 37.600 2.842 ( 23.546 23.851 -2.740) 33.627 3.394 ( 0.958 1.053 3.619) 3.889 3.470 ( 0.388 0.819 -3.166) 3.293 3.677 ( 4.632 5.271 7.053) 9.949 3.846 ( 4.773 4.968 -7.958) 10.526 4.672 ( -6.439 -7.361 8.730) 13.109 4.856 ( -7.024 -8.079 -7.961) 13.341 6.744 ( 11.968 13.907 3.188) 18.622 6.817 ( 11.526 13.292 -3.303) 17.900 15.738 ( -7.295 -5.786 1.112) 9.377 15.758 ( -6.145 -6.942 -0.701) 9.298 16.396 ( 4.450 4.528 3.939) 7.472 16.500 ( 5.117 3.317 -5.411) 8.152 ======================= Grid point 440 (59/72) ======================= q-point: ( 0.21 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 6.172 4.952 7.405) 10.837 1.591 ( 1.573 0.358 -6.318) 6.521 2.039 ( 7.564 19.517 4.290) 21.367 2.138 ( 6.476 17.819 -4.470) 19.479 3.364 ( 11.594 5.732 0.502) 12.944 3.378 ( 13.693 7.191 -0.699) 15.482 3.479 ( 10.537 12.386 1.450) 16.326 3.521 ( 4.949 8.423 -2.049) 9.982 3.800 ( 5.484 3.559 6.897) 9.503 3.962 ( 5.055 2.487 -7.354) 9.264 4.550 ( -1.794 -1.885 7.681) 8.110 4.717 ( -2.222 -2.499 -7.203) 7.942 7.101 ( 13.150 13.062 2.715) 18.732 7.162 ( 12.859 12.464 -2.653) 18.104 15.534 ( -9.387 -5.676 0.920) 11.008 15.553 ( -9.601 -6.331 -0.748) 11.525 16.487 ( 3.298 0.356 4.391) 5.503 16.592 ( 4.327 -1.016 -4.969) 6.667 ======================= Grid point 441 (60/72) ======================= q-point: ( 0.29 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 5.813 3.746 3.090) 7.574 1.643 ( 3.782 1.490 -1.599) 4.368 2.318 ( 2.918 18.065 3.091) 18.559 2.387 ( 2.219 16.863 -3.073) 17.283 3.439 ( 2.221 0.261 1.497) 2.691 3.472 ( 1.957 -0.404 -1.393) 2.436 3.722 ( 2.067 4.413 0.800) 4.939 3.746 ( 3.147 5.900 -1.174) 6.789 3.998 ( 10.124 5.024 3.211) 11.749 4.099 ( 7.210 2.488 -5.478) 9.390 4.599 ( 6.969 3.716 7.385) 10.812 4.749 ( 5.680 2.646 -6.049) 8.710 7.434 ( 11.193 10.682 2.490) 15.671 7.487 ( 11.251 10.185 -2.225) 15.338 15.310 ( -10.472 -4.801 0.558) 11.533 15.321 ( -10.349 -4.220 -0.431) 11.184 16.521 ( 2.618 -3.300 4.859) 6.430 16.633 ( 3.703 -4.435 -5.055) 7.677 ======================= Grid point 442 (61/72) ======================= q-point: ( 0.36 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 3.138 1.036 4.009) 5.196 1.752 ( 5.391 1.826 -2.004) 6.034 2.499 ( -1.559 16.185 2.191) 16.407 2.546 ( -2.268 15.172 -1.973) 15.467 3.477 ( 1.472 0.910 0.963) 1.980 3.500 ( 1.087 0.829 -1.018) 1.705 3.743 ( -0.955 0.838 1.062) 1.656 3.777 ( -1.462 1.065 -1.722) 2.498 4.151 ( 4.000 2.024 1.500) 4.727 4.202 ( 2.727 1.111 -2.873) 4.114 4.814 ( 10.611 4.104 5.046) 12.446 4.919 ( 8.759 2.913 -4.272) 10.172 7.684 ( 7.054 7.453 2.536) 10.571 7.736 ( 7.340 7.022 -2.075) 10.368 15.099 ( -9.181 -2.095 1.450) 9.528 15.129 ( -8.184 -1.686 -1.219) 8.444 16.520 ( 2.775 -5.747 5.250) 8.263 16.639 ( 3.661 -6.769 -5.242) 9.311 ======================= Grid point 443 (62/72) ======================= q-point: ( 0.43 0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 1.632 -0.355 5.634) 5.877 1.832 ( 2.756 -0.497 -3.401) 4.406 2.589 ( -5.443 14.175 1.319) 15.241 2.615 ( -6.013 13.417 -0.940) 14.733 3.504 ( 0.166 1.278 0.697) 1.466 3.522 ( -0.212 1.737 -0.900) 1.967 3.731 ( -0.582 0.080 0.606) 0.844 3.756 ( -0.990 0.094 -1.479) 1.783 4.203 ( 0.902 0.719 1.038) 1.552 4.235 ( 0.577 0.424 -1.681) 1.827 4.979 ( 5.209 -0.050 3.493) 6.272 5.054 ( 4.629 -0.559 -3.124) 5.613 7.817 ( 1.666 3.928 2.643) 5.019 7.870 ( 1.966 3.486 -2.057) 4.500 14.972 ( -4.763 1.489 2.215) 5.460 15.019 ( -4.182 1.380 -1.873) 4.785 16.511 ( 3.500 -6.713 5.452) 9.330 16.633 ( 4.187 -7.743 -5.334) 10.293 ======================= Grid point 453 (63/72) ======================= q-point: ( 0.14 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 3.728 6.458 8.091) 11.003 1.578 ( 0.424 0.735 -7.183) 7.233 2.092 ( 11.811 20.457 4.273) 24.005 2.191 ( 10.738 18.599 -4.529) 21.948 3.267 ( 10.159 17.595 -0.064) 20.318 3.276 ( 9.470 16.403 -0.652) 18.952 3.457 ( 5.221 9.043 3.247) 10.935 3.524 ( 3.931 6.809 -2.684) 8.308 3.771 ( 2.350 4.070 6.485) 8.009 3.928 ( 1.884 3.264 -7.283) 8.200 4.559 ( -2.025 -3.508 7.673) 8.676 4.726 ( -2.496 -4.323 -7.275) 8.823 7.052 ( 9.489 16.436 2.665) 19.165 7.112 ( 9.076 15.721 -2.627) 18.342 15.598 ( -4.838 -8.380 0.606) 9.696 15.606 ( -4.636 -8.031 -0.178) 9.275 16.458 ( 0.842 1.458 3.112) 3.538 16.538 ( 0.279 0.483 -3.987) 4.026 ======================= Grid point 454 (64/72) ======================= q-point: ( 0.21 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 4.728 5.427 3.421) 7.969 1.607 ( 1.858 1.289 -2.394) 3.293 2.462 ( 6.190 21.707 2.996) 22.770 2.531 ( 5.517 20.424 -3.077) 21.379 3.401 ( 2.433 1.168 1.129) 2.925 3.424 ( 2.769 0.581 -0.871) 2.960 3.742 ( 3.554 8.961 0.632) 9.661 3.761 ( 5.944 11.984 -1.192) 13.430 3.876 ( 8.403 5.228 4.383) 10.824 3.999 ( 5.340 1.778 -6.211) 8.382 4.549 ( 2.322 1.872 7.465) 8.039 4.703 ( 1.868 1.067 -6.304) 6.661 7.375 ( 9.809 13.958 2.221) 17.204 7.422 ( 9.641 13.251 -1.968) 16.505 15.419 ( -7.332 -5.860 0.964) 9.436 15.436 ( -7.216 -5.261 -0.627) 8.952 16.453 ( 0.157 -3.809 3.004) 4.853 16.525 ( 1.406 -5.609 -3.397) 6.706 ======================= Grid point 455 (65/72) ======================= q-point: ( 0.29 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 492 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 2.567 1.735 2.252) 3.830 1.681 ( 4.780 2.138 -0.808) 5.298 2.728 ( -0.574 21.779 2.160) 21.893 2.775 ( -1.166 20.879 -2.058) 21.012 3.453 ( 2.443 1.212 0.977) 2.896 3.473 ( 2.797 0.636 -0.794) 2.976 3.779 ( -1.676 1.448 1.914) 2.928 3.832 ( -2.663 2.660 -2.593) 4.571 4.086 ( 6.938 4.199 1.693) 8.285 4.146 ( 5.900 2.687 -3.642) 7.436 4.679 ( 8.560 3.727 6.223) 11.220 4.803 ( 6.864 2.265 -4.887) 8.725 7.649 ( 7.424 10.604 2.068) 13.108 7.690 ( 7.660 9.905 -1.566) 12.619 15.240 ( -8.436 -1.966 1.323) 8.762 15.266 ( -8.380 -1.189 -0.967) 8.519 16.401 ( 1.469 -8.735 3.583) 9.555 16.482 ( 3.163 -10.593 -3.606) 11.628 ======================= Grid point 456 (66/72) ======================= q-point: ( 0.36 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 2.033 -0.013 4.109) 4.584 1.768 ( 3.790 -0.262 -2.440) 4.515 2.879 ( -6.110 20.612 1.374) 21.542 2.906 ( -6.820 19.662 -1.003) 20.835 3.507 ( 1.673 2.202 1.091) 2.973 3.534 ( 1.970 2.685 -1.213) 3.544 3.751 ( -1.807 -0.256 1.153) 2.159 3.790 ( -2.964 0.021 -2.205) 3.694 4.193 ( 2.076 2.719 1.131) 3.603 4.227 ( 1.544 1.757 -1.840) 2.976 4.857 ( 8.299 -0.042 3.983) 9.205 4.939 ( 7.084 -1.113 -3.348) 7.914 7.830 ( 3.203 6.979 2.139) 7.971 7.870 ( 3.646 6.263 -1.432) 7.387 15.104 ( -7.363 2.744 1.773) 8.056 15.139 ( -6.936 2.772 -1.290) 7.580 16.344 ( 4.187 -11.689 4.077) 13.068 16.434 ( 5.549 -13.484 -3.867) 15.085 ======================= Grid point 457 (67/72) ======================= q-point: ( 0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 0.732 -1.267 4.741) 4.962 1.800 ( 1.436 -2.487 -3.029) 4.174 2.931 ( -10.755 18.628 0.714) 21.522 2.942 ( -10.319 17.873 -0.206) 20.639 3.537 ( -1.088 1.884 1.312) 2.541 3.571 ( -1.656 2.869 -1.646) 3.699 3.730 ( 0.118 -0.205 0.665) 0.706 3.757 ( -0.017 0.030 -1.703) 1.704 4.223 ( -0.964 1.670 0.879) 2.119 4.248 ( -0.625 1.083 -1.239) 1.760 4.932 ( 2.657 -4.602 3.136) 6.171 4.998 ( 2.871 -4.972 -2.725) 6.355 7.893 ( -2.050 3.550 2.199) 4.652 7.934 ( -1.615 2.797 -1.412) 3.524 15.053 ( -3.737 6.472 1.994) 7.735 15.091 ( -3.400 5.889 -1.437) 6.950 16.321 ( 6.837 -11.843 4.236) 14.316 16.414 ( 7.915 -13.709 -3.948) 16.315 ======================= Grid point 469 (68/72) ======================= q-point: ( 0.21 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 1.008 1.746 0.769) 2.157 1.642 ( 2.513 4.353 0.421) 5.045 2.860 ( 10.046 17.399 2.193) 20.211 2.910 ( 9.736 16.862 -2.292) 19.605 3.433 ( 1.261 2.185 0.555) 2.583 3.441 ( 0.870 1.507 -0.127) 1.745 3.809 ( -0.045 -0.078 2.924) 2.926 3.888 ( 0.177 0.306 -3.992) 4.008 4.029 ( 5.111 8.853 1.931) 10.403 4.090 ( 4.143 7.176 -3.723) 9.084 4.621 ( 2.909 5.038 6.676) 8.855 4.751 ( 1.995 3.456 -5.119) 6.491 7.638 ( 6.991 12.109 1.788) 14.096 7.673 ( 6.677 11.566 -1.262) 13.414 15.311 ( -2.698 -4.674 1.672) 5.650 15.344 ( -2.312 -4.005 -1.202) 4.778 16.340 ( -4.179 -7.238 1.866) 8.563 16.383 ( -4.663 -8.076 -1.950) 9.527 ======================= Grid point 470 (69/72) ======================= q-point: ( 0.29 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 1.120 0.802 2.506) 2.860 1.713 ( 2.511 0.877 -1.287) 2.955 3.134 ( 1.131 17.926 1.805) 18.052 3.174 ( 0.022 18.232 -1.745) 18.315 3.488 ( 2.716 2.322 0.608) 3.624 3.500 ( 4.019 2.045 -0.372) 4.524 3.781 ( -2.056 -1.190 2.170) 3.217 3.847 ( -3.346 -1.116 -3.611) 5.049 4.188 ( 3.863 6.468 1.036) 7.604 4.218 ( 3.162 4.602 -1.716) 5.842 4.730 ( 5.506 1.107 4.661) 7.298 4.823 ( 4.108 -0.496 -3.670) 5.531 7.842 ( 4.451 8.482 1.593) 9.710 7.869 ( 4.597 7.795 -0.787) 9.083 15.240 ( -4.009 2.049 2.044) 4.945 15.279 ( -4.379 2.555 -1.442) 5.271 16.185 ( -1.529 -12.489 2.028) 12.745 16.228 ( 0.102 -14.351 -1.748) 14.457 ======================= Grid point 471 (70/72) ======================= q-point: ( 0.36 0.21 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 490 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 0.785 -0.310 3.102) 3.215 1.747 ( 1.919 -1.678 -1.967) 3.220 3.260 ( -5.779 16.150 1.084) 17.187 3.278 ( -7.327 16.753 -0.529) 18.293 3.561 ( 1.726 2.977 1.615) 3.801 3.604 ( 3.137 4.105 -2.114) 5.582 3.728 ( -1.475 -1.991 1.168) 2.739 3.769 ( -3.048 -2.237 -2.437) 4.498 4.279 ( -0.847 6.334 0.253) 6.395 4.285 ( -0.539 4.326 -0.202) 4.364 4.811 ( 5.255 -4.482 2.875) 7.481 4.870 ( 4.782 -5.741 -2.449) 7.863 7.952 ( 0.345 5.056 1.592) 5.312 7.977 ( 0.778 4.250 -0.608) 4.363 15.213 ( -5.222 8.232 1.718) 9.899 15.243 ( -5.652 7.738 -0.960) 9.630 16.072 ( 5.089 -15.160 2.452) 16.178 16.122 ( 6.505 -17.266 -1.985) 18.557 ======================= Grid point 484 (71/72) ======================= q-point: ( 0.29 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 267 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 0.296 0.513 1.989) 2.075 1.717 ( -0.140 -0.242 -1.108) 1.143 3.409 ( 5.323 9.219 2.669) 10.975 3.467 ( 5.769 9.993 -2.528) 11.813 3.547 ( 2.173 3.764 0.174) 4.350 3.552 ( 2.166 3.751 -0.292) 4.342 3.735 ( -1.865 -3.230 1.832) 4.155 3.794 ( -2.328 -4.033 -3.368) 5.747 4.324 ( 3.186 5.518 0.877) 6.431 4.339 ( 4.582 7.937 -0.463) 9.176 4.722 ( -0.901 -1.561 2.775) 3.309 4.781 ( -2.010 -3.481 -2.392) 4.678 7.976 ( 2.736 4.739 1.188) 5.600 7.991 ( 2.451 4.245 -0.124) 4.903 15.322 ( 3.470 6.009 2.222) 7.286 15.364 ( 3.205 5.552 -1.462) 6.575 15.927 ( -7.276 -12.602 1.091) 14.593 15.944 ( -7.482 -12.959 -0.467) 14.971 ======================= Grid point 485 (72/72) ======================= q-point: ( 0.36 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( -0.210 0.364 1.401) 1.463 1.712 ( 0.843 -1.460 -0.688) 1.820 3.494 ( -4.142 7.174 2.902) 8.777 3.544 ( -5.627 9.745 -1.600) 11.366 3.609 ( -0.649 1.124 1.574) 2.040 3.669 ( -0.074 0.129 -3.778) 3.781 3.678 ( 1.379 -2.389 0.738) 2.856 3.703 ( 1.731 -2.999 -1.544) 3.791 4.392 ( -3.050 5.282 2.732) 6.683 4.440 ( -4.819 8.347 -1.600) 9.770 4.699 ( 3.128 -5.419 1.115) 6.356 4.725 ( 4.403 -7.625 -1.217) 8.889 8.024 ( -1.178 2.040 0.986) 2.553 8.033 ( -0.758 1.312 0.181) 1.526 15.423 ( -6.754 11.699 1.196) 13.561 15.439 ( -6.497 11.252 -0.230) 12.995 15.772 ( 7.893 -13.671 0.652) 15.799 15.779 ( 9.084 -15.734 -0.027) 18.168 =================== 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 3/17640 10.0 871.795 871.795 459.435 0.000 -0.000 0.000 3/17640 20.0 340.446 340.446 143.725 0.000 -0.000 0.000 3/17640 30.0 145.436 145.436 45.047 -0.000 -0.000 0.000 3/17640 40.0 86.784 86.784 20.547 -0.000 0.000 0.000 3/17640 50.0 63.118 63.118 12.485 -0.000 0.000 0.000 3/17640 60.0 50.207 50.207 8.888 -0.000 0.000 0.000 3/17640 70.0 41.927 41.927 6.925 -0.000 0.000 0.000 3/17640 80.0 36.145 36.145 5.706 -0.000 0.000 0.000 3/17640 90.0 31.905 31.905 4.886 -0.000 0.000 0.000 3/17640 100.0 28.702 28.702 4.304 -0.000 0.000 0.000 3/17640 110.0 26.229 26.229 3.876 -0.000 0.000 0.000 3/17640 120.0 24.286 24.286 3.552 -0.000 0.000 0.000 3/17640 130.0 22.733 22.733 3.302 0.000 0.000 0.000 3/17640 140.0 21.471 21.471 3.104 0.000 0.000 0.000 3/17640 150.0 20.426 20.426 2.945 0.000 0.000 0.000 3/17640 160.0 19.545 19.545 2.814 0.000 0.000 0.000 3/17640 170.0 18.788 18.788 2.704 0.000 0.000 0.000 3/17640 180.0 18.126 18.126 2.609 0.000 0.000 0.000 3/17640 190.0 17.537 17.537 2.526 0.000 0.000 0.000 3/17640 200.0 17.005 17.005 2.452 0.000 0.000 0.000 3/17640 210.0 16.518 16.518 2.385 0.000 0.000 0.000 3/17640 220.0 16.068 16.068 2.323 0.000 0.000 0.000 3/17640 230.0 15.648 15.648 2.265 0.000 0.000 0.000 3/17640 240.0 15.253 15.253 2.211 0.000 0.000 0.000 3/17640 250.0 14.880 14.880 2.159 0.000 0.000 0.000 3/17640 260.0 14.525 14.525 2.111 0.000 0.000 0.000 3/17640 270.0 14.186 14.186 2.064 0.000 0.000 0.000 3/17640 280.0 13.863 13.863 2.019 0.000 0.000 0.000 3/17640 290.0 13.552 13.552 1.976 0.000 0.000 0.000 3/17640 300.0 13.255 13.255 1.935 0.000 0.000 0.000 3/17640 310.0 12.968 12.968 1.895 0.000 0.000 0.000 3/17640 320.0 12.693 12.693 1.857 0.000 0.000 0.000 3/17640 330.0 12.427 12.427 1.819 0.000 0.000 0.000 3/17640 340.0 12.171 12.171 1.783 0.000 0.000 0.000 3/17640 350.0 11.924 11.924 1.749 0.000 0.000 0.000 3/17640 360.0 11.685 11.685 1.715 0.000 0.000 0.000 3/17640 370.0 11.455 11.455 1.682 0.000 0.000 0.000 3/17640 380.0 11.232 11.232 1.651 0.000 0.000 0.000 3/17640 390.0 11.017 11.017 1.620 0.000 0.000 0.000 3/17640 400.0 10.808 10.808 1.590 0.000 0.000 0.000 3/17640 410.0 10.607 10.607 1.561 0.000 -0.000 0.000 3/17640 420.0 10.412 10.412 1.534 0.000 -0.000 0.000 3/17640 430.0 10.223 10.223 1.506 0.000 -0.000 0.000 3/17640 440.0 10.041 10.041 1.480 0.000 -0.000 0.000 3/17640 450.0 9.864 9.864 1.455 0.000 -0.000 0.000 3/17640 460.0 9.692 9.692 1.430 0.000 -0.000 0.000 3/17640 470.0 9.526 9.526 1.406 0.000 -0.000 0.000 3/17640 480.0 9.365 9.365 1.383 0.000 -0.000 0.000 3/17640 490.0 9.209 9.209 1.360 0.000 -0.000 0.000 3/17640 500.0 9.057 9.057 1.338 0.000 -0.000 0.000 3/17640 510.0 8.910 8.910 1.317 0.000 -0.000 0.000 3/17640 520.0 8.767 8.767 1.296 0.000 -0.000 0.000 3/17640 530.0 8.629 8.629 1.276 0.000 -0.000 0.000 3/17640 540.0 8.494 8.494 1.256 0.000 -0.000 0.000 3/17640 550.0 8.363 8.363 1.237 0.000 -0.000 0.000 3/17640 560.0 8.236 8.236 1.219 0.000 -0.000 0.000 3/17640 570.0 8.112 8.112 1.201 0.000 -0.000 0.000 3/17640 580.0 7.992 7.992 1.183 0.000 -0.000 0.000 3/17640 590.0 7.875 7.875 1.166 0.000 -0.000 0.000 3/17640 600.0 7.761 7.761 1.149 0.000 -0.000 0.000 3/17640 610.0 7.651 7.651 1.133 0.000 -0.000 0.000 3/17640 620.0 7.543 7.543 1.117 0.000 -0.000 0.000 3/17640 630.0 7.438 7.438 1.102 0.000 -0.000 0.000 3/17640 640.0 7.335 7.335 1.087 0.000 -0.000 0.000 3/17640 650.0 7.236 7.236 1.072 0.000 -0.000 0.000 3/17640 660.0 7.139 7.139 1.058 0.000 -0.000 0.000 3/17640 670.0 7.044 7.044 1.044 0.000 -0.000 0.000 3/17640 680.0 6.952 6.952 1.031 0.000 -0.000 0.000 3/17640 690.0 6.861 6.861 1.017 0.000 -0.000 0.000 3/17640 700.0 6.774 6.774 1.005 0.000 -0.000 0.000 3/17640 710.0 6.688 6.688 0.992 0.000 -0.000 0.000 3/17640 720.0 6.604 6.604 0.980 0.000 -0.000 0.000 3/17640 730.0 6.522 6.522 0.968 0.000 -0.000 0.000 3/17640 740.0 6.443 6.443 0.956 0.000 -0.000 0.000 3/17640 750.0 6.365 6.365 0.944 0.000 -0.000 0.000 3/17640 760.0 6.288 6.288 0.933 0.000 -0.000 0.000 3/17640 770.0 6.214 6.214 0.922 0.000 -0.000 0.000 3/17640 780.0 6.141 6.141 0.911 0.000 -0.000 0.000 3/17640 790.0 6.070 6.070 0.901 0.000 -0.000 0.000 3/17640 800.0 6.000 6.000 0.891 0.000 -0.000 0.000 3/17640 810.0 5.932 5.932 0.881 0.000 -0.000 0.000 3/17640 820.0 5.866 5.866 0.871 0.000 -0.000 0.000 3/17640 830.0 5.801 5.801 0.861 0.000 -0.000 0.000 3/17640 840.0 5.737 5.737 0.852 0.000 -0.000 0.000 3/17640 850.0 5.674 5.674 0.843 0.000 -0.000 0.000 3/17640 860.0 5.613 5.613 0.834 0.000 -0.000 0.000 3/17640 870.0 5.553 5.553 0.825 0.000 -0.000 0.000 3/17640 880.0 5.495 5.495 0.816 0.000 -0.000 0.000 3/17640 890.0 5.437 5.437 0.808 0.000 -0.000 0.000 3/17640 900.0 5.381 5.381 0.799 0.000 -0.000 0.000 3/17640 910.0 5.326 5.326 0.791 0.000 -0.000 0.000 3/17640 920.0 5.272 5.272 0.783 0.000 -0.000 0.000 3/17640 930.0 5.219 5.219 0.775 0.000 -0.000 0.000 3/17640 940.0 5.167 5.167 0.768 0.000 -0.000 0.000 3/17640 950.0 5.116 5.116 0.760 0.000 -0.000 0.000 3/17640 960.0 5.066 5.066 0.753 0.000 -0.000 0.000 3/17640 970.0 5.017 5.017 0.745 0.000 -0.000 0.000 3/17640 980.0 4.968 4.968 0.738 0.000 -0.000 0.000 3/17640 990.0 4.921 4.921 0.731 0.000 -0.000 0.000 3/17640 1000.0 4.875 4.875 0.724 0.000 -0.000 0.000 3/17640 Thermal conductivity related properties were written into "kappa-m14145.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:23:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|