----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:23:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.771738466482967 0.000000000000000 0.000000000000000 b -2.385869233241483 4.132446732189649 0.000000000000000 c 0.000000000000000 0.000000000000000 8.072238049999999 Atomic positions (fractional): *1 Mg 0.66666666666667 0.33333333333333 0.62469898920318 24.305 2 Mg 0.33333333333333 0.66666666666667 0.37530101079682 24.305 *3 Sb 0.66666666666667 0.33333333333333 0.26567571726541 121.760 4 Sb 0.33333333333333 0.66666666666667 0.73432428273459 121.760 *5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.771738466482967 0.000000000000000 0.000000000000000 b -2.385869233241483 4.132446732189649 0.000000000000000 c 0.000000000000000 0.000000000000000 8.072238049999999 Atomic positions (fractional): *1 Mg 0.66666666666667 0.33333333333333 0.62469898920318 24.305 > 1 2 Mg 0.33333333333333 0.66666666666667 0.37530101079682 24.305 > 2 *3 Sb 0.66666666666667 0.33333333333333 0.26567571726541 121.760 > 3 4 Sb 0.33333333333333 0.66666666666667 0.73432428273459 121.760 > 4 *5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 5 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.315215399448901 0.000000000000000 0.000000000000000 b -7.157607699724450 12.397340196568948 0.000000000000000 c 0.000000000000000 0.000000000000000 16.144476099999999 Atomic positions (fractional): *1 Mg 0.22222222222222 0.11111111111111 0.31234949460159 24.305 > 1 2 Mg 0.55555555555556 0.11111111111111 0.31234949460159 24.305 > 1 3 Mg 0.88888888888889 0.11111111111111 0.31234949460159 24.305 > 1 4 Mg 0.22222222222222 0.44444444444444 0.31234949460159 24.305 > 1 5 Mg 0.55555555555556 0.44444444444444 0.31234949460159 24.305 > 1 6 Mg 0.88888888888889 0.44444444444444 0.31234949460159 24.305 > 1 7 Mg 0.22222222222222 0.77777777777778 0.31234949460159 24.305 > 1 8 Mg 0.55555555555556 0.77777777777778 0.31234949460159 24.305 > 1 9 Mg 0.88888888888889 0.77777777777778 0.31234949460159 24.305 > 1 10 Mg 0.22222222222222 0.11111111111111 0.81234949460159 24.305 > 1 11 Mg 0.55555555555556 0.11111111111111 0.81234949460159 24.305 > 1 12 Mg 0.88888888888889 0.11111111111111 0.81234949460159 24.305 > 1 13 Mg 0.22222222222222 0.44444444444444 0.81234949460159 24.305 > 1 14 Mg 0.55555555555556 0.44444444444444 0.81234949460159 24.305 > 1 15 Mg 0.88888888888889 0.44444444444444 0.81234949460159 24.305 > 1 16 Mg 0.22222222222222 0.77777777777778 0.81234949460159 24.305 > 1 17 Mg 0.55555555555556 0.77777777777778 0.81234949460159 24.305 > 1 18 Mg 0.88888888888889 0.77777777777778 0.81234949460159 24.305 > 1 19 Mg 0.11111111111111 0.22222222222222 0.18765050539841 24.305 > 2 20 Mg 0.44444444444444 0.22222222222222 0.18765050539841 24.305 > 2 21 Mg 0.77777777777778 0.22222222222222 0.18765050539841 24.305 > 2 22 Mg 0.11111111111111 0.55555555555556 0.18765050539841 24.305 > 2 23 Mg 0.44444444444444 0.55555555555556 0.18765050539841 24.305 > 2 24 Mg 0.77777777777778 0.55555555555556 0.18765050539841 24.305 > 2 25 Mg 0.11111111111111 0.88888888888889 0.18765050539841 24.305 > 2 26 Mg 0.44444444444444 0.88888888888889 0.18765050539841 24.305 > 2 27 Mg 0.77777777777778 0.88888888888889 0.18765050539841 24.305 > 2 28 Mg 0.11111111111111 0.22222222222222 0.68765050539841 24.305 > 2 29 Mg 0.44444444444444 0.22222222222222 0.68765050539841 24.305 > 2 30 Mg 0.77777777777778 0.22222222222222 0.68765050539841 24.305 > 2 31 Mg 0.11111111111111 0.55555555555556 0.68765050539841 24.305 > 2 32 Mg 0.44444444444444 0.55555555555556 0.68765050539841 24.305 > 2 33 Mg 0.77777777777778 0.55555555555556 0.68765050539841 24.305 > 2 34 Mg 0.11111111111111 0.88888888888889 0.68765050539841 24.305 > 2 35 Mg 0.44444444444444 0.88888888888889 0.68765050539841 24.305 > 2 36 Mg 0.77777777777778 0.88888888888889 0.68765050539841 24.305 > 2 *37 Sb 0.22222222222222 0.11111111111111 0.13283785863270 121.760 > 3 38 Sb 0.55555555555556 0.11111111111111 0.13283785863270 121.760 > 3 39 Sb 0.88888888888889 0.11111111111111 0.13283785863270 121.760 > 3 40 Sb 0.22222222222222 0.44444444444444 0.13283785863270 121.760 > 3 41 Sb 0.55555555555556 0.44444444444444 0.13283785863270 121.760 > 3 42 Sb 0.88888888888889 0.44444444444444 0.13283785863270 121.760 > 3 43 Sb 0.22222222222222 0.77777777777778 0.13283785863270 121.760 > 3 44 Sb 0.55555555555556 0.77777777777778 0.13283785863270 121.760 > 3 45 Sb 0.88888888888889 0.77777777777778 0.13283785863270 121.760 > 3 46 Sb 0.22222222222222 0.11111111111111 0.63283785863270 121.760 > 3 47 Sb 0.55555555555556 0.11111111111111 0.63283785863270 121.760 > 3 48 Sb 0.88888888888889 0.11111111111111 0.63283785863270 121.760 > 3 49 Sb 0.22222222222222 0.44444444444444 0.63283785863270 121.760 > 3 50 Sb 0.55555555555556 0.44444444444444 0.63283785863270 121.760 > 3 51 Sb 0.88888888888889 0.44444444444444 0.63283785863270 121.760 > 3 52 Sb 0.22222222222222 0.77777777777778 0.63283785863270 121.760 > 3 53 Sb 0.55555555555556 0.77777777777778 0.63283785863270 121.760 > 3 54 Sb 0.88888888888889 0.77777777777778 0.63283785863270 121.760 > 3 55 Sb 0.11111111111111 0.22222222222222 0.36716214136730 121.760 > 4 56 Sb 0.44444444444444 0.22222222222222 0.36716214136730 121.760 > 4 57 Sb 0.77777777777778 0.22222222222222 0.36716214136730 121.760 > 4 58 Sb 0.11111111111111 0.55555555555556 0.36716214136730 121.760 > 4 59 Sb 0.44444444444444 0.55555555555556 0.36716214136730 121.760 > 4 60 Sb 0.77777777777778 0.55555555555556 0.36716214136730 121.760 > 4 61 Sb 0.11111111111111 0.88888888888889 0.36716214136730 121.760 > 4 62 Sb 0.44444444444444 0.88888888888889 0.36716214136730 121.760 > 4 63 Sb 0.77777777777778 0.88888888888889 0.36716214136730 121.760 > 4 64 Sb 0.11111111111111 0.22222222222222 0.86716214136730 121.760 > 4 65 Sb 0.44444444444444 0.22222222222222 0.86716214136730 121.760 > 4 66 Sb 0.77777777777778 0.22222222222222 0.86716214136730 121.760 > 4 67 Sb 0.11111111111111 0.55555555555556 0.86716214136730 121.760 > 4 68 Sb 0.44444444444444 0.55555555555556 0.86716214136730 121.760 > 4 69 Sb 0.77777777777778 0.55555555555556 0.86716214136730 121.760 > 4 70 Sb 0.11111111111111 0.88888888888889 0.86716214136730 121.760 > 4 71 Sb 0.44444444444444 0.88888888888889 0.86716214136730 121.760 > 4 72 Sb 0.77777777777778 0.88888888888889 0.86716214136730 121.760 > 4 *73 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 5 74 Ba 0.33333333333333 0.00000000000000 0.00000000000000 137.327 > 5 75 Ba 0.66666666666667 0.00000000000000 0.00000000000000 137.327 > 5 76 Ba 0.00000000000000 0.33333333333333 0.00000000000000 137.327 > 5 77 Ba 0.33333333333333 0.33333333333333 0.00000000000000 137.327 > 5 78 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 5 79 Ba 0.00000000000000 0.66666666666667 0.00000000000000 137.327 > 5 80 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 5 81 Ba 0.66666666666667 0.66666666666667 0.00000000000000 137.327 > 5 82 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 5 83 Ba 0.33333333333333 0.00000000000000 0.50000000000000 137.327 > 5 84 Ba 0.66666666666667 0.00000000000000 0.50000000000000 137.327 > 5 85 Ba 0.00000000000000 0.33333333333333 0.50000000000000 137.327 > 5 86 Ba 0.33333333333333 0.33333333333333 0.50000000000000 137.327 > 5 87 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 5 88 Ba 0.00000000000000 0.66666666666667 0.50000000000000 137.327 > 5 89 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 5 90 Ba 0.66666666666667 0.66666666666667 0.50000000000000 137.327 > 5 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.3326363 0.0000000 0.0000000 0.0000000 13.3326363 0.0000000 0.0000000 0.0000000 11.7317777 -------------------------- Born effective charges -------------------------- 1 Mg 1.9499462 0.0000000 0.0000000 0.0000000 1.9499462 0.0000000 0.0000000 0.0000000 1.6583294 2 Mg 1.9499462 0.0000000 0.0000000 0.0000000 1.9499462 0.0000000 0.0000000 0.0000000 1.6583294 3 Sb -3.3592682 0.0000000 0.0000000 0.0000000 -3.3592682 0.0000000 0.0000000 0.0000000 -3.3679483 4 Sb -3.3592682 0.0000000 0.0000000 0.0000000 -3.3592682 0.0000000 0.0000000 0.0000000 -3.3679483 5 Ba 2.8186439 0.0000000 0.0000000 0.0000000 2.8186439 0.0000000 0.0000000 0.0000000 3.4192378 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 198 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True ----- Solver_atoms: 1 -- 90 / 90 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.133 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.144 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 270/270 Permutation basis: 2400/2400 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 224 Number of blocks in projector: 198 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (224, 218), data: False |-- (56, 53), data: True |-- (66, 66), data: True |-- (102, 99), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:23:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:23:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.771738466482967 0.000000000000000 0.000000000000000 b -2.385869233241483 4.132446732189649 0.000000000000000 c 0.000000000000000 0.000000000000000 8.072238049999999 Atomic positions (fractional): 1 Mg 0.66666666666667 0.33333333333333 0.62469898920318 24.305 2 Mg 0.33333333333333 0.66666666666667 0.37530101079682 24.305 3 Sb 0.66666666666667 0.33333333333333 0.26567571726541 121.760 4 Sb 0.33333333333333 0.66666666666667 0.73432428273459 121.760 5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.315215399448901 0.000000000000000 0.000000000000000 b -7.157607699724450 12.397340196568948 0.000000000000000 c 0.000000000000000 0.000000000000000 16.144476099999999 Atomic positions (fractional): 1 Mg 0.22222222222222 0.11111111111111 0.31234949460159 24.305 > 1 2 Mg 0.55555555555556 0.11111111111111 0.31234949460159 24.305 > 1 3 Mg 0.88888888888889 0.11111111111111 0.31234949460159 24.305 > 1 4 Mg 0.22222222222222 0.44444444444444 0.31234949460159 24.305 > 1 5 Mg 0.55555555555556 0.44444444444444 0.31234949460159 24.305 > 1 6 Mg 0.88888888888889 0.44444444444444 0.31234949460159 24.305 > 1 7 Mg 0.22222222222222 0.77777777777778 0.31234949460159 24.305 > 1 8 Mg 0.55555555555556 0.77777777777778 0.31234949460159 24.305 > 1 9 Mg 0.88888888888889 0.77777777777778 0.31234949460159 24.305 > 1 10 Mg 0.22222222222222 0.11111111111111 0.81234949460159 24.305 > 1 11 Mg 0.55555555555556 0.11111111111111 0.81234949460159 24.305 > 1 12 Mg 0.88888888888889 0.11111111111111 0.81234949460159 24.305 > 1 13 Mg 0.22222222222222 0.44444444444444 0.81234949460159 24.305 > 1 14 Mg 0.55555555555556 0.44444444444444 0.81234949460159 24.305 > 1 15 Mg 0.88888888888889 0.44444444444444 0.81234949460159 24.305 > 1 16 Mg 0.22222222222222 0.77777777777778 0.81234949460159 24.305 > 1 17 Mg 0.55555555555556 0.77777777777778 0.81234949460159 24.305 > 1 18 Mg 0.88888888888889 0.77777777777778 0.81234949460159 24.305 > 1 19 Mg 0.11111111111111 0.22222222222222 0.18765050539841 24.305 > 19 20 Mg 0.44444444444444 0.22222222222222 0.18765050539841 24.305 > 19 21 Mg 0.77777777777778 0.22222222222222 0.18765050539841 24.305 > 19 22 Mg 0.11111111111111 0.55555555555556 0.18765050539841 24.305 > 19 23 Mg 0.44444444444444 0.55555555555556 0.18765050539841 24.305 > 19 24 Mg 0.77777777777778 0.55555555555556 0.18765050539841 24.305 > 19 25 Mg 0.11111111111111 0.88888888888889 0.18765050539841 24.305 > 19 26 Mg 0.44444444444444 0.88888888888889 0.18765050539841 24.305 > 19 27 Mg 0.77777777777778 0.88888888888889 0.18765050539841 24.305 > 19 28 Mg 0.11111111111111 0.22222222222222 0.68765050539841 24.305 > 19 29 Mg 0.44444444444444 0.22222222222222 0.68765050539841 24.305 > 19 30 Mg 0.77777777777778 0.22222222222222 0.68765050539841 24.305 > 19 31 Mg 0.11111111111111 0.55555555555556 0.68765050539841 24.305 > 19 32 Mg 0.44444444444444 0.55555555555556 0.68765050539841 24.305 > 19 33 Mg 0.77777777777778 0.55555555555556 0.68765050539841 24.305 > 19 34 Mg 0.11111111111111 0.88888888888889 0.68765050539841 24.305 > 19 35 Mg 0.44444444444444 0.88888888888889 0.68765050539841 24.305 > 19 36 Mg 0.77777777777778 0.88888888888889 0.68765050539841 24.305 > 19 37 Sb 0.22222222222222 0.11111111111111 0.13283785863270 121.760 > 37 38 Sb 0.55555555555556 0.11111111111111 0.13283785863270 121.760 > 37 39 Sb 0.88888888888889 0.11111111111111 0.13283785863270 121.760 > 37 40 Sb 0.22222222222222 0.44444444444444 0.13283785863270 121.760 > 37 41 Sb 0.55555555555556 0.44444444444444 0.13283785863270 121.760 > 37 42 Sb 0.88888888888889 0.44444444444444 0.13283785863270 121.760 > 37 43 Sb 0.22222222222222 0.77777777777778 0.13283785863270 121.760 > 37 44 Sb 0.55555555555556 0.77777777777778 0.13283785863270 121.760 > 37 45 Sb 0.88888888888889 0.77777777777778 0.13283785863270 121.760 > 37 46 Sb 0.22222222222222 0.11111111111111 0.63283785863270 121.760 > 37 47 Sb 0.55555555555556 0.11111111111111 0.63283785863270 121.760 > 37 48 Sb 0.88888888888889 0.11111111111111 0.63283785863270 121.760 > 37 49 Sb 0.22222222222222 0.44444444444444 0.63283785863270 121.760 > 37 50 Sb 0.55555555555556 0.44444444444444 0.63283785863270 121.760 > 37 51 Sb 0.88888888888889 0.44444444444444 0.63283785863270 121.760 > 37 52 Sb 0.22222222222222 0.77777777777778 0.63283785863270 121.760 > 37 53 Sb 0.55555555555556 0.77777777777778 0.63283785863270 121.760 > 37 54 Sb 0.88888888888889 0.77777777777778 0.63283785863270 121.760 > 37 55 Sb 0.11111111111111 0.22222222222222 0.36716214136730 121.760 > 55 56 Sb 0.44444444444444 0.22222222222222 0.36716214136730 121.760 > 55 57 Sb 0.77777777777778 0.22222222222222 0.36716214136730 121.760 > 55 58 Sb 0.11111111111111 0.55555555555556 0.36716214136730 121.760 > 55 59 Sb 0.44444444444444 0.55555555555556 0.36716214136730 121.760 > 55 60 Sb 0.77777777777778 0.55555555555556 0.36716214136730 121.760 > 55 61 Sb 0.11111111111111 0.88888888888889 0.36716214136730 121.760 > 55 62 Sb 0.44444444444444 0.88888888888889 0.36716214136730 121.760 > 55 63 Sb 0.77777777777778 0.88888888888889 0.36716214136730 121.760 > 55 64 Sb 0.11111111111111 0.22222222222222 0.86716214136730 121.760 > 55 65 Sb 0.44444444444444 0.22222222222222 0.86716214136730 121.760 > 55 66 Sb 0.77777777777778 0.22222222222222 0.86716214136730 121.760 > 55 67 Sb 0.11111111111111 0.55555555555556 0.86716214136730 121.760 > 55 68 Sb 0.44444444444444 0.55555555555556 0.86716214136730 121.760 > 55 69 Sb 0.77777777777778 0.55555555555556 0.86716214136730 121.760 > 55 70 Sb 0.11111111111111 0.88888888888889 0.86716214136730 121.760 > 55 71 Sb 0.44444444444444 0.88888888888889 0.86716214136730 121.760 > 55 72 Sb 0.77777777777778 0.88888888888889 0.86716214136730 121.760 > 55 73 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 73 74 Ba 0.33333333333333 0.00000000000000 0.00000000000000 137.327 > 73 75 Ba 0.66666666666667 0.00000000000000 0.00000000000000 137.327 > 73 76 Ba 0.00000000000000 0.33333333333333 0.00000000000000 137.327 > 73 77 Ba 0.33333333333333 0.33333333333333 0.00000000000000 137.327 > 73 78 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 73 79 Ba 0.00000000000000 0.66666666666667 0.00000000000000 137.327 > 73 80 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 73 81 Ba 0.66666666666667 0.66666666666667 0.00000000000000 137.327 > 73 82 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 73 83 Ba 0.33333333333333 0.00000000000000 0.50000000000000 137.327 > 73 84 Ba 0.66666666666667 0.00000000000000 0.50000000000000 137.327 > 73 85 Ba 0.00000000000000 0.33333333333333 0.50000000000000 137.327 > 73 86 Ba 0.33333333333333 0.33333333333333 0.50000000000000 137.327 > 73 87 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 73 88 Ba 0.00000000000000 0.66666666666667 0.50000000000000 137.327 > 73 89 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 73 90 Ba 0.66666666666667 0.66666666666667 0.50000000000000 137.327 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.3326363 0.0000000 0.0000000 0.0000000 13.3326363 0.0000000 0.0000000 0.0000000 11.7317777 -------------------------- Born effective charges -------------------------- 1 Mg 1.9499462 0.0000000 0.0000000 0.0000000 1.9499462 0.0000000 0.0000000 0.0000000 1.6583294 2 Mg 1.9499462 0.0000000 0.0000000 0.0000000 1.9499462 0.0000000 0.0000000 0.0000000 1.6583294 3 Sb -3.3592682 0.0000000 0.0000000 0.0000000 -3.3592682 0.0000000 0.0000000 0.0000000 -3.3679483 4 Sb -3.3592682 0.0000000 0.0000000 0.0000000 -3.3592682 0.0000000 0.0000000 0.0000000 -3.3679483 5 Ba 2.8186439 0.0000000 0.0000000 0.0000000 2.8186439 0.0000000 0.0000000 0.0000000 3.4192378 ---------------------------------------------------------------------------- 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 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:23:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:23:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.771738466482967 0.000000000000000 0.000000000000000 b -2.385869233241483 4.132446732189649 0.000000000000000 c 0.000000000000000 0.000000000000000 8.072238049999999 Atomic positions (fractional): 1 Mg 0.66666666666667 0.33333333333333 0.62469898920318 24.305 2 Mg 0.33333333333333 0.66666666666667 0.37530101079682 24.305 3 Sb 0.66666666666667 0.33333333333333 0.26567571726541 121.760 4 Sb 0.33333333333333 0.66666666666667 0.73432428273459 121.760 5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.315215399448901 0.000000000000000 0.000000000000000 b -7.157607699724450 12.397340196568948 0.000000000000000 c 0.000000000000000 0.000000000000000 16.144476099999999 Atomic positions (fractional): 1 Mg 0.22222222222222 0.11111111111111 0.31234949460159 24.305 > 1 2 Mg 0.55555555555556 0.11111111111111 0.31234949460159 24.305 > 1 3 Mg 0.88888888888889 0.11111111111111 0.31234949460159 24.305 > 1 4 Mg 0.22222222222222 0.44444444444444 0.31234949460159 24.305 > 1 5 Mg 0.55555555555556 0.44444444444444 0.31234949460159 24.305 > 1 6 Mg 0.88888888888889 0.44444444444444 0.31234949460159 24.305 > 1 7 Mg 0.22222222222222 0.77777777777778 0.31234949460159 24.305 > 1 8 Mg 0.55555555555556 0.77777777777778 0.31234949460159 24.305 > 1 9 Mg 0.88888888888889 0.77777777777778 0.31234949460159 24.305 > 1 10 Mg 0.22222222222222 0.11111111111111 0.81234949460159 24.305 > 1 11 Mg 0.55555555555556 0.11111111111111 0.81234949460159 24.305 > 1 12 Mg 0.88888888888889 0.11111111111111 0.81234949460159 24.305 > 1 13 Mg 0.22222222222222 0.44444444444444 0.81234949460159 24.305 > 1 14 Mg 0.55555555555556 0.44444444444444 0.81234949460159 24.305 > 1 15 Mg 0.88888888888889 0.44444444444444 0.81234949460159 24.305 > 1 16 Mg 0.22222222222222 0.77777777777778 0.81234949460159 24.305 > 1 17 Mg 0.55555555555556 0.77777777777778 0.81234949460159 24.305 > 1 18 Mg 0.88888888888889 0.77777777777778 0.81234949460159 24.305 > 1 19 Mg 0.11111111111111 0.22222222222222 0.18765050539841 24.305 > 19 20 Mg 0.44444444444444 0.22222222222222 0.18765050539841 24.305 > 19 21 Mg 0.77777777777778 0.22222222222222 0.18765050539841 24.305 > 19 22 Mg 0.11111111111111 0.55555555555556 0.18765050539841 24.305 > 19 23 Mg 0.44444444444444 0.55555555555556 0.18765050539841 24.305 > 19 24 Mg 0.77777777777778 0.55555555555556 0.18765050539841 24.305 > 19 25 Mg 0.11111111111111 0.88888888888889 0.18765050539841 24.305 > 19 26 Mg 0.44444444444444 0.88888888888889 0.18765050539841 24.305 > 19 27 Mg 0.77777777777778 0.88888888888889 0.18765050539841 24.305 > 19 28 Mg 0.11111111111111 0.22222222222222 0.68765050539841 24.305 > 19 29 Mg 0.44444444444444 0.22222222222222 0.68765050539841 24.305 > 19 30 Mg 0.77777777777778 0.22222222222222 0.68765050539841 24.305 > 19 31 Mg 0.11111111111111 0.55555555555556 0.68765050539841 24.305 > 19 32 Mg 0.44444444444444 0.55555555555556 0.68765050539841 24.305 > 19 33 Mg 0.77777777777778 0.55555555555556 0.68765050539841 24.305 > 19 34 Mg 0.11111111111111 0.88888888888889 0.68765050539841 24.305 > 19 35 Mg 0.44444444444444 0.88888888888889 0.68765050539841 24.305 > 19 36 Mg 0.77777777777778 0.88888888888889 0.68765050539841 24.305 > 19 37 Sb 0.22222222222222 0.11111111111111 0.13283785863270 121.760 > 37 38 Sb 0.55555555555556 0.11111111111111 0.13283785863270 121.760 > 37 39 Sb 0.88888888888889 0.11111111111111 0.13283785863270 121.760 > 37 40 Sb 0.22222222222222 0.44444444444444 0.13283785863270 121.760 > 37 41 Sb 0.55555555555556 0.44444444444444 0.13283785863270 121.760 > 37 42 Sb 0.88888888888889 0.44444444444444 0.13283785863270 121.760 > 37 43 Sb 0.22222222222222 0.77777777777778 0.13283785863270 121.760 > 37 44 Sb 0.55555555555556 0.77777777777778 0.13283785863270 121.760 > 37 45 Sb 0.88888888888889 0.77777777777778 0.13283785863270 121.760 > 37 46 Sb 0.22222222222222 0.11111111111111 0.63283785863270 121.760 > 37 47 Sb 0.55555555555556 0.11111111111111 0.63283785863270 121.760 > 37 48 Sb 0.88888888888889 0.11111111111111 0.63283785863270 121.760 > 37 49 Sb 0.22222222222222 0.44444444444444 0.63283785863270 121.760 > 37 50 Sb 0.55555555555556 0.44444444444444 0.63283785863270 121.760 > 37 51 Sb 0.88888888888889 0.44444444444444 0.63283785863270 121.760 > 37 52 Sb 0.22222222222222 0.77777777777778 0.63283785863270 121.760 > 37 53 Sb 0.55555555555556 0.77777777777778 0.63283785863270 121.760 > 37 54 Sb 0.88888888888889 0.77777777777778 0.63283785863270 121.760 > 37 55 Sb 0.11111111111111 0.22222222222222 0.36716214136730 121.760 > 55 56 Sb 0.44444444444444 0.22222222222222 0.36716214136730 121.760 > 55 57 Sb 0.77777777777778 0.22222222222222 0.36716214136730 121.760 > 55 58 Sb 0.11111111111111 0.55555555555556 0.36716214136730 121.760 > 55 59 Sb 0.44444444444444 0.55555555555556 0.36716214136730 121.760 > 55 60 Sb 0.77777777777778 0.55555555555556 0.36716214136730 121.760 > 55 61 Sb 0.11111111111111 0.88888888888889 0.36716214136730 121.760 > 55 62 Sb 0.44444444444444 0.88888888888889 0.36716214136730 121.760 > 55 63 Sb 0.77777777777778 0.88888888888889 0.36716214136730 121.760 > 55 64 Sb 0.11111111111111 0.22222222222222 0.86716214136730 121.760 > 55 65 Sb 0.44444444444444 0.22222222222222 0.86716214136730 121.760 > 55 66 Sb 0.77777777777778 0.22222222222222 0.86716214136730 121.760 > 55 67 Sb 0.11111111111111 0.55555555555556 0.86716214136730 121.760 > 55 68 Sb 0.44444444444444 0.55555555555556 0.86716214136730 121.760 > 55 69 Sb 0.77777777777778 0.55555555555556 0.86716214136730 121.760 > 55 70 Sb 0.11111111111111 0.88888888888889 0.86716214136730 121.760 > 55 71 Sb 0.44444444444444 0.88888888888889 0.86716214136730 121.760 > 55 72 Sb 0.77777777777778 0.88888888888889 0.86716214136730 121.760 > 55 73 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 73 74 Ba 0.33333333333333 0.00000000000000 0.00000000000000 137.327 > 73 75 Ba 0.66666666666667 0.00000000000000 0.00000000000000 137.327 > 73 76 Ba 0.00000000000000 0.33333333333333 0.00000000000000 137.327 > 73 77 Ba 0.33333333333333 0.33333333333333 0.00000000000000 137.327 > 73 78 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 73 79 Ba 0.00000000000000 0.66666666666667 0.00000000000000 137.327 > 73 80 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 73 81 Ba 0.66666666666667 0.66666666666667 0.00000000000000 137.327 > 73 82 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 73 83 Ba 0.33333333333333 0.00000000000000 0.50000000000000 137.327 > 73 84 Ba 0.66666666666667 0.00000000000000 0.50000000000000 137.327 > 73 85 Ba 0.00000000000000 0.33333333333333 0.50000000000000 137.327 > 73 86 Ba 0.33333333333333 0.33333333333333 0.50000000000000 137.327 > 73 87 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 73 88 Ba 0.00000000000000 0.66666666666667 0.50000000000000 137.327 > 73 89 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 73 90 Ba 0.66666666666667 0.66666666666667 0.50000000000000 137.327 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.3326363 0.0000000 0.0000000 0.0000000 13.3326363 0.0000000 0.0000000 0.0000000 11.7317777 -------------------------- Born effective charges -------------------------- 1 Mg 1.9499462 0.0000000 0.0000000 0.0000000 1.9499462 0.0000000 0.0000000 0.0000000 1.6583294 2 Mg 1.9499462 0.0000000 0.0000000 0.0000000 1.9499462 0.0000000 0.0000000 0.0000000 1.6583294 3 Sb -3.3592682 0.0000000 0.0000000 0.0000000 -3.3592682 0.0000000 0.0000000 0.0000000 -3.3679483 4 Sb -3.3592682 0.0000000 0.0000000 0.0000000 -3.3592682 0.0000000 0.0000000 0.0000000 -3.3679483 5 Ba 2.8186439 0.0000000 0.0000000 0.0000000 2.8186439 0.0000000 0.0000000 0.0000000 3.4192378 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.77, Number of G-points: 301, Lambda: 0.29 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/100) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 3.145 ( 0.000 0.000 0.000) 0.000 3.512 ( 0.000 0.000 0.000) 0.000 6.245 ( 0.000 0.000 0.000) 0.000 6.245 ( 0.000 0.000 0.000) 0.000 6.370 ( 0.000 0.000 0.000) 0.000 6.719 ( 0.000 0.000 0.000) 0.000 6.719 ( 0.000 0.000 0.000) 0.000 7.118 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/100) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 17.223 9.944 -8.559) 21.651 0.489 ( 20.688 11.944 -8.513) 25.360 0.783 ( 33.111 19.117 9.431) 39.379 2.109 ( 1.490 0.860 3.161) 3.599 2.162 ( 5.631 3.251 -3.231) 7.261 2.515 ( 0.302 0.174 -0.862) 0.930 2.755 ( 0.872 0.504 1.525) 1.827 3.135 ( -0.773 -0.446 0.817) 1.210 3.517 ( 0.536 0.309 -0.071) 0.623 6.233 ( -1.128 -0.651 0.604) 1.435 6.302 ( -5.299 -3.059 0.098) 6.119 6.621 ( -7.665 -4.425 0.863) 8.893 6.702 ( -1.400 -0.809 -0.718) 1.769 7.068 ( 2.448 1.414 12.811) 13.119 7.172 ( 4.529 2.615 -13.891) 14.843 ======================= Grid point 2 (3/100) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 16.649 9.612 -8.692) 21.098 0.956 ( 19.231 11.103 -9.131) 24.010 1.527 ( 30.282 17.483 8.803) 36.058 2.154 ( 2.153 1.243 6.369) 6.837 2.314 ( 6.376 3.681 -6.094) 9.557 2.532 ( 1.331 0.768 -2.234) 2.711 2.771 ( 0.341 0.197 3.953) 3.973 3.123 ( 0.328 0.189 1.402) 1.453 3.542 ( 1.668 0.963 -0.552) 2.004 6.148 ( -7.694 -4.442 0.476) 8.897 6.186 ( -3.055 -1.764 0.766) 3.610 6.397 ( -10.793 -6.231 0.836) 12.491 6.656 ( -2.393 -1.382 -0.880) 2.900 7.116 ( 1.568 0.905 7.441) 7.658 7.302 ( 5.979 3.452 -8.931) 11.289 ======================= Grid point 3 (4/100) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 15.298 8.832 -9.081) 19.862 1.377 ( 16.796 9.697 -10.032) 21.836 2.134 ( 17.817 10.286 2.734) 20.754 2.195 ( 1.022 0.590 9.254) 9.329 2.452 ( 8.718 5.033 -2.864) 10.466 2.585 ( 3.282 1.895 -3.680) 5.283 2.760 ( -1.580 -0.912 8.448) 8.642 3.182 ( 5.116 2.954 0.335) 5.917 3.591 ( 2.323 1.341 -1.668) 3.159 5.942 ( -10.013 -5.781 0.731) 11.585 6.087 ( -5.471 -3.159 0.380) 6.329 6.160 ( -8.718 -5.033 0.012) 10.066 6.597 ( -2.594 -1.498 -0.374) 3.018 7.137 ( 0.195 0.112 4.105) 4.111 7.431 ( 4.881 2.818 -4.993) 7.530 ======================= Grid point 4 (5/100) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 12.979 7.494 -9.722) 17.864 1.730 ( 13.362 7.715 -10.718) 18.786 2.192 ( -1.328 -0.767 10.706) 10.816 2.244 ( -2.080 -1.201 -8.824) 9.145 2.676 ( -3.132 -1.808 15.479) 15.896 2.679 ( 4.426 2.555 -3.649) 6.280 2.855 ( 17.845 10.303 4.242) 21.038 3.340 ( 7.476 4.316 -0.734) 8.663 3.640 ( 1.738 1.003 -3.071) 3.669 5.706 ( -9.343 -5.394 0.371) 10.795 5.944 ( -6.349 -3.666 -0.059) 7.331 5.998 ( -5.485 -3.167 -0.039) 6.333 6.540 ( -2.272 -1.312 0.195) 2.630 7.125 ( -1.140 -0.658 2.410) 2.746 7.525 ( 3.120 1.802 -2.739) 4.526 ======================= Grid point 5 (6/100) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 9.709 5.605 -9.970) 15.002 1.985 ( 7.944 4.586 -8.470) 12.485 2.133 ( -3.686 -2.128 10.593) 11.415 2.187 ( -1.637 -0.945 -7.764) 7.991 2.578 ( -4.293 -2.478 13.048) 13.958 2.771 ( 3.136 1.810 -2.148) 4.210 3.203 ( 10.662 6.156 4.939) 13.265 3.490 ( 4.724 2.728 -1.400) 5.632 3.670 ( 0.904 0.522 -2.949) 3.128 5.536 ( -4.948 -2.857 0.143) 5.715 5.814 ( -4.273 -2.467 -0.162) 4.937 5.898 ( -3.031 -1.750 0.080) 3.500 6.495 ( -1.438 -0.830 0.300) 1.688 7.094 ( -1.311 -0.757 1.125) 1.886 7.577 ( 1.448 0.836 -1.213) 2.066 ======================= Grid point 6 (7/100) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( -0.000 -0.000 0.000) 0.000 2.055 ( 0.000 0.000 -0.000) 0.000 2.070 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 -0.000) 0.000 2.810 ( 0.000 0.000 0.000) 0.000 3.330 ( -0.000 -0.000 -0.000) 0.000 3.544 ( 0.000 0.000 0.000) 0.000 3.683 ( 0.000 0.000 -0.000) 0.000 5.479 ( 0.000 0.000 0.000) 0.000 5.762 ( 0.000 0.000 -0.000) 0.000 5.862 ( 0.000 0.000 -0.000) 0.000 6.478 ( 0.000 0.000 -0.000) 0.000 7.076 ( 0.000 0.000 -0.000) 0.000 7.594 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 14 (8/100) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 8.828 15.290 0.000) 17.655 0.915 ( 12.715 22.022 0.000) 25.429 1.316 ( 17.610 30.501 0.000) 35.220 2.154 ( 1.987 3.442 0.000) 3.974 2.257 ( 2.950 5.110 0.000) 5.901 2.534 ( 1.195 2.069 0.000) 2.390 2.764 ( 0.100 0.173 0.000) 0.199 3.122 ( -0.271 -0.469 0.000) 0.541 3.533 ( 0.751 1.301 0.000) 1.503 6.195 ( -2.001 -3.467 0.000) 4.003 6.196 ( -3.974 -6.882 0.000) 7.947 6.469 ( -5.489 -9.508 0.000) 10.979 6.672 ( -1.189 -2.060 0.000) 2.379 7.146 ( 2.258 3.911 0.000) 4.516 7.224 ( 2.098 3.634 0.000) 4.196 ======================= Grid point 15 (9/100) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 14.491 10.273 -4.732) 18.382 1.335 ( 10.371 21.210 -6.035) 24.369 1.918 ( 19.796 19.060 4.409) 27.832 2.230 ( -0.021 6.596 7.319) 9.853 2.345 ( 5.894 -0.277 -6.133) 8.511 2.599 ( 1.188 5.292 -2.577) 6.004 2.760 ( 0.066 -1.230 4.408) 4.577 3.139 ( 2.322 1.707 0.461) 2.919 3.570 ( 1.667 1.683 -0.655) 2.458 6.032 ( -7.307 -6.548 0.536) 9.826 6.085 ( -3.284 -8.401 0.031) 9.020 6.277 ( -7.383 -4.926 0.245) 8.879 6.623 ( -1.979 -1.875 -0.278) 2.740 7.178 ( -2.429 4.126 4.589) 6.632 7.333 ( 6.973 -0.046 -5.237) 8.721 ======================= Grid point 16 (10/100) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 14.607 7.474 -7.015) 17.845 1.698 ( 7.945 18.402 -8.532) 21.784 2.210 ( 1.702 1.977 8.205) 8.610 2.248 ( -0.928 -0.521 -5.599) 5.699 2.617 ( 14.296 11.072 4.482) 18.630 2.677 ( 2.929 5.959 -0.715) 6.678 2.740 ( -0.002 0.431 6.615) 6.629 3.250 ( 6.767 3.688 -0.452) 7.720 3.616 ( 1.834 0.892 -1.945) 2.818 5.812 ( -9.286 -6.722 0.444) 11.472 5.944 ( -2.884 -8.229 -0.107) 8.721 6.112 ( -7.693 -2.151 0.079) 7.988 6.571 ( -2.222 -1.092 0.057) 2.476 7.159 ( -2.858 1.504 2.800) 4.274 7.441 ( 6.139 -1.654 -3.244) 7.138 ======================= Grid point 17 (11/100) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( 12.518 5.278 -8.609) 16.083 1.963 ( 3.981 11.125 -6.371) 13.424 2.190 ( -2.019 1.597 2.024) 3.275 2.214 ( -2.456 -1.132 -2.613) 3.760 2.657 ( -4.984 0.851 13.682) 14.586 2.762 ( 2.448 5.418 -3.704) 7.005 3.052 ( 14.302 8.473 5.146) 17.402 3.412 ( 6.979 2.671 -1.080) 7.551 3.646 ( 1.442 -0.678 -3.025) 3.419 5.608 ( -7.034 -4.045 0.197) 8.117 5.822 ( -2.503 -6.325 -0.099) 6.803 5.972 ( -5.910 -1.327 0.035) 6.057 6.526 ( -2.188 0.000 0.294) 2.207 7.115 ( -2.438 -0.483 1.503) 2.904 7.512 ( 4.624 -2.923 -1.690) 5.725 ======================= Grid point 18 (12/100) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 9.213 3.315 -9.345) 13.535 1.997 ( -2.948 -3.423 6.592) 7.991 2.157 ( -1.857 -0.732 -1.082) 2.270 2.245 ( -1.379 10.436 -5.044) 11.673 2.581 ( -5.140 3.230 8.007) 10.048 2.836 ( -0.160 4.491 -1.331) 4.687 3.285 ( 5.898 1.750 3.077) 6.878 3.519 ( 3.076 0.190 -1.221) 3.315 3.656 ( 1.487 -2.056 -1.553) 2.975 5.498 ( -2.647 -0.865 0.082) 2.786 5.742 ( -0.408 -3.765 -0.055) 3.788 5.891 ( -2.443 0.031 0.038) 2.444 6.498 ( -1.525 1.140 0.158) 1.911 7.077 ( -0.856 -0.798 0.465) 1.259 7.545 ( 3.173 -3.893 -0.518) 5.049 ======================= Grid point 27 (13/100) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 7.886 13.660 0.000) 15.773 1.738 ( 10.406 18.023 0.000) 20.811 2.181 ( 3.729 6.459 0.000) 7.459 2.273 ( -1.629 -2.822 0.000) 3.258 2.527 ( 10.513 18.209 0.000) 21.026 2.697 ( 2.176 3.769 0.000) 4.352 2.744 ( 0.242 0.419 0.000) 0.484 3.204 ( 2.834 4.909 0.000) 5.668 3.603 ( 0.799 1.384 0.000) 1.598 5.877 ( -5.728 -9.921 0.000) 11.455 5.909 ( -3.897 -6.750 0.000) 7.795 6.175 ( -3.327 -5.763 0.000) 6.654 6.584 ( -1.047 -1.813 0.000) 2.094 7.235 ( 0.036 0.062 0.000) 0.071 7.331 ( 0.671 1.162 0.000) 1.342 ======================= Grid point 28 (14/100) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 9.640 9.739 -3.417) 14.123 2.020 ( 3.107 9.938 -1.855) 10.576 2.224 ( -1.178 -0.492 -10.295) 10.374 2.243 ( 0.725 3.363 8.659) 9.318 2.745 ( -1.702 3.745 11.254) 11.983 2.776 ( 2.931 5.498 -7.185) 9.510 2.913 ( 12.038 11.911 2.665) 17.143 3.325 ( 5.452 3.600 -0.567) 6.558 3.619 ( 0.516 -0.800 -1.293) 1.606 5.684 ( -6.538 -5.695 0.118) 8.671 5.793 ( -2.001 -6.500 -0.047) 6.801 6.045 ( -5.150 -4.545 0.029) 6.869 6.555 ( -1.041 -0.343 0.145) 1.105 7.185 ( -4.907 0.757 1.312) 5.136 7.378 ( 5.279 -4.102 -1.460) 6.843 ======================= Grid point 29 (15/100) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( 8.696 6.137 -5.863) 12.151 2.032 ( -2.888 -1.566 4.692) 5.727 2.171 ( -2.161 -2.779 -2.781) 4.486 2.375 ( 1.021 13.185 -4.667) 14.024 2.731 ( -5.385 6.559 9.635) 12.839 2.887 ( 1.729 6.717 -3.906) 7.960 3.179 ( 8.494 3.769 3.995) 10.115 3.445 ( 5.214 0.596 -1.115) 5.365 3.606 ( 0.655 -3.333 -1.928) 3.906 5.549 ( -4.343 -1.773 0.118) 4.692 5.710 ( -0.851 -4.718 -0.027) 4.794 5.927 ( -3.267 -3.054 0.032) 4.472 6.540 ( -1.306 1.412 0.177) 1.931 7.108 ( -3.638 -0.060 0.601) 3.688 7.418 ( 5.028 -6.039 -0.715) 7.891 ======================= Grid point 30 (16/100) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( 0.789 -1.367 0.000) 1.578 1.954 ( -0.748 1.295 -0.000) 1.495 2.131 ( 0.863 -1.494 0.000) 1.726 2.462 ( -5.575 9.656 0.000) 11.149 2.710 ( -5.260 9.111 -0.000) 10.521 2.941 ( -3.094 5.360 0.000) 6.189 3.273 ( 1.574 -2.727 -0.000) 3.148 3.499 ( 1.258 -2.179 -0.000) 2.516 3.589 ( 2.426 -4.203 0.000) 4.853 5.502 ( -0.690 1.195 -0.000) 1.380 5.677 ( 1.559 -2.700 0.000) 3.118 5.882 ( 0.542 -0.940 0.000) 1.085 6.536 ( -1.364 2.363 0.000) 2.729 7.073 ( -0.488 0.845 0.000) 0.975 7.431 ( 4.048 -7.011 -0.000) 8.096 ======================= Grid point 41 (17/100) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 5.359 9.283 0.000) 10.719 2.051 ( -1.309 -2.268 0.000) 2.619 2.176 ( -2.129 -3.687 0.000) 4.257 2.442 ( 6.540 11.328 0.000) 13.080 2.849 ( 2.792 4.836 0.000) 5.584 2.884 ( 3.628 6.283 0.000) 7.255 3.113 ( 4.224 7.316 0.000) 8.448 3.391 ( 1.650 2.858 0.000) 3.300 3.581 ( -1.633 -2.829 0.000) 3.266 5.588 ( -2.149 -3.722 0.000) 4.298 5.687 ( -2.322 -4.021 0.000) 4.644 5.941 ( -3.006 -5.206 0.000) 6.012 6.560 ( 0.442 0.766 0.000) 0.884 7.174 ( -1.241 -2.150 0.000) 2.482 7.306 ( -1.312 -2.273 0.000) 2.624 ======================= Grid point 42 (18/100) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( 4.182 4.607 -2.223) 6.607 2.000 ( -2.490 -0.644 2.806) 3.807 2.103 ( -0.921 -3.701 -0.991) 3.941 2.608 ( 0.142 8.667 -1.377) 8.776 2.906 ( -4.367 10.105 3.531) 11.560 3.017 ( 2.436 5.628 -2.900) 6.784 3.199 ( 2.753 -1.854 1.751) 3.753 3.440 ( 2.676 -0.750 -0.401) 2.808 3.518 ( -0.387 -4.967 -0.500) 5.007 5.538 ( -1.763 0.652 0.040) 1.880 5.630 ( 0.168 -3.327 -0.008) 3.331 5.861 ( -0.805 -3.042 0.004) 3.147 6.577 ( -0.355 1.929 0.034) 1.962 7.120 ( -3.169 1.473 0.121) 3.496 7.287 ( 3.529 -6.468 -0.149) 7.370 ======================= Grid point 54 (19/100) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( -0.000 -0.000 0.000) 0.000 2.029 ( -1.625 -2.815 0.000) 3.251 2.029 ( 1.625 2.815 0.000) 3.251 2.699 ( -0.000 -0.000 0.000) 0.000 3.078 ( -0.000 -0.000 0.000) 0.000 3.101 ( -3.591 -6.220 0.000) 7.182 3.101 ( 3.591 6.220 0.000) 7.182 3.441 ( -0.875 -1.516 0.000) 1.751 3.441 ( 0.875 1.516 0.000) 1.751 5.571 ( -1.225 -2.122 0.000) 2.450 5.571 ( 1.225 2.122 0.000) 2.450 5.826 ( -0.000 -0.000 0.000) 0.000 6.600 ( -0.000 -0.000 0.000) 0.000 7.176 ( -2.087 -3.615 0.000) 4.175 7.176 ( 2.087 3.615 0.000) 4.175 ======================= Grid point 157 (20/100) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 0.000 0.000 23.701) 23.701 0.506 ( 0.000 -0.000 23.701) 23.701 0.800 ( 0.000 0.000 38.097) 38.097 2.004 ( 0.000 -0.000 -7.761) 7.761 2.004 ( 0.000 0.000 -7.761) 7.761 2.549 ( 0.000 0.000 2.839) 2.839 2.549 ( -0.000 -0.000 2.839) 2.839 3.314 ( -0.000 0.000 -16.414) 16.414 3.866 ( 0.000 0.000 4.029) 4.029 6.251 ( 0.000 0.000 0.453) 0.453 6.251 ( 0.000 -0.000 0.453) 0.453 6.390 ( 0.000 0.000 1.738) 1.738 6.714 ( 0.000 0.000 -0.385) 0.385 6.714 ( 0.000 -0.000 -0.385) 0.385 7.618 ( -0.000 0.000 0.666) 0.666 ======================= Grid point 158 (21/100) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( 7.137 4.120 16.523) 18.464 0.603 ( 7.647 4.415 19.311) 21.234 1.202 ( 25.612 14.787 25.144) 38.819 2.024 ( 3.412 1.970 -9.806) 10.568 2.080 ( 4.121 2.379 -5.561) 7.319 2.540 ( -0.370 -0.214 2.818) 2.850 2.676 ( 7.666 4.426 -0.996) 8.908 3.210 ( -6.748 -3.896 -8.981) 11.890 3.627 ( -7.420 -4.284 10.489) 13.544 6.247 ( -0.941 -0.543 0.618) 1.250 6.250 ( -3.557 -2.054 -3.400) 5.332 6.618 ( -2.875 -1.660 -1.221) 3.537 6.687 ( -1.638 -0.946 -0.607) 1.986 6.745 ( 14.467 8.352 -8.691) 18.830 7.468 ( -7.475 -4.316 10.006) 13.215 ======================= Grid point 159 (22/100) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 12.633 7.294 6.178) 15.841 0.873 ( 13.922 8.038 4.416) 16.671 1.800 ( 23.070 13.319 13.119) 29.694 2.142 ( 7.341 4.238 -8.150) 11.759 2.192 ( 5.405 3.121 -3.049) 6.946 2.532 ( -0.329 -0.190 2.429) 2.458 2.831 ( 5.459 3.152 2.451) 6.764 3.114 ( -0.887 -0.512 -4.831) 4.939 3.547 ( -1.231 -0.711 1.672) 2.194 6.130 ( -6.403 -3.697 -1.586) 7.561 6.199 ( -3.337 -1.927 0.322) 3.867 6.415 ( -11.236 -6.487 0.513) 12.984 6.643 ( -2.049 -1.183 -0.302) 2.385 7.043 ( 8.683 5.013 -8.339) 13.040 7.379 ( -0.093 -0.053 10.135) 10.135 ======================= Grid point 160 (23/100) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 12.842 7.414 0.025) 14.829 1.203 ( 13.859 8.002 -4.566) 16.642 2.065 ( 1.853 1.070 -9.586) 9.822 2.322 ( 5.260 3.037 1.184) 6.188 2.515 ( 21.978 12.689 8.903) 26.894 2.530 ( 0.483 0.279 0.103) 0.567 2.933 ( 2.812 1.624 7.389) 8.071 3.159 ( 4.588 2.649 -3.204) 6.191 3.536 ( 0.022 0.013 -3.232) 3.232 5.949 ( -9.307 -5.374 0.015) 10.747 6.091 ( -5.782 -3.338 0.007) 6.677 6.162 ( -9.316 -5.379 0.066) 10.758 6.594 ( -2.141 -1.236 0.115) 2.474 7.149 ( 1.282 0.740 -3.571) 3.865 7.443 ( 4.549 2.626 6.503) 8.359 ======================= Grid point 161 (24/100) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 11.017 6.360 -4.231) 13.406 1.503 ( 11.776 6.799 -9.707) 16.707 2.065 ( -0.431 -0.249 -8.332) 8.347 2.394 ( 0.236 0.136 8.467) 8.471 2.584 ( 4.522 2.611 -5.204) 7.372 2.906 ( 1.244 0.718 8.090) 8.216 3.022 ( 14.027 8.099 9.586) 18.822 3.306 ( 6.842 3.950 -2.680) 8.343 3.547 ( 1.271 0.734 -5.476) 5.670 5.719 ( -9.408 -5.432 0.771) 10.891 5.945 ( -6.314 -3.645 0.156) 7.292 5.996 ( -5.354 -3.091 -0.120) 6.183 6.543 ( -2.198 -1.269 0.116) 2.541 7.142 ( -1.437 -0.830 -1.238) 2.071 7.546 ( 3.835 2.214 4.816) 6.542 ======================= Grid point 162 (25/100) ======================= q-point: ( 0.42 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 8.569 4.947 -7.501) 12.417 1.748 ( 9.314 5.377 -12.448) 16.450 2.077 ( 1.772 1.023 -3.217) 3.813 2.349 ( -3.763 -2.172 9.877) 10.790 2.704 ( 4.857 2.804 -4.343) 7.093 2.822 ( -5.975 -3.450 10.286) 12.386 3.279 ( 4.304 2.485 0.013) 4.970 3.459 ( 7.074 4.084 0.036) 8.169 3.609 ( 3.643 2.104 -2.654) 4.974 5.545 ( -5.151 -2.974 0.700) 5.989 5.819 ( -4.035 -2.330 0.585) 4.696 5.899 ( -2.974 -1.717 0.013) 3.434 6.496 ( -1.698 -0.980 -0.218) 1.973 7.100 ( -1.840 -1.062 -0.582) 2.203 7.616 ( 2.163 1.249 4.536) 5.178 ======================= Grid point 163 (26/100) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 6.027 3.479 -9.564) 11.828 1.937 ( 6.793 3.922 -12.581) 14.826 2.148 ( 4.116 2.376 0.356) 4.766 2.225 ( -6.766 -3.907 10.151) 12.809 2.647 ( -8.721 -5.035 8.811) 13.381 2.786 ( 1.942 1.121 -2.285) 3.202 3.273 ( -3.432 -1.981 -4.699) 6.147 3.568 ( 0.628 0.363 1.905) 2.039 3.687 ( 2.862 1.653 0.185) 3.310 5.484 ( -0.122 -0.071 0.449) 0.471 5.772 ( 0.159 0.092 0.881) 0.900 5.862 ( -0.120 -0.069 -0.004) 0.139 6.471 ( -0.283 -0.163 -0.542) 0.633 7.069 ( -0.658 -0.380 -0.546) 0.935 7.649 ( 0.726 0.419 4.680) 4.755 ======================= Grid point 165 (27/100) ======================= q-point: (-0.42 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 1.711 0.988 -7.994) 8.234 2.044 ( -7.938 -4.583 7.920) 12.114 2.044 ( 0.923 0.533 -4.466) 4.592 2.242 ( 2.858 1.650 -8.004) 8.657 2.460 ( -5.064 -2.924 8.836) 10.595 2.791 ( -1.421 -0.821 -0.281) 1.665 3.123 ( -9.720 -5.612 -2.371) 11.471 3.501 ( -5.478 -3.163 -0.144) 6.327 3.717 ( -0.607 -0.350 1.278) 1.458 5.540 ( 4.952 2.859 0.525) 5.742 5.825 ( 4.132 2.385 0.764) 4.832 5.896 ( 2.969 1.714 -0.159) 3.432 6.486 ( 1.482 0.856 -0.535) 1.793 7.068 ( 0.469 0.271 -0.946) 1.090 7.651 ( -0.579 -0.334 5.066) 5.109 ======================= Grid point 166 (28/100) ======================= q-point: (-0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( -11.676 -6.741 9.445) 16.461 1.885 ( -13.420 -7.748 3.272) 15.838 1.972 ( 0.548 0.316 -9.154) 9.176 2.301 ( 2.801 1.617 -19.469) 19.736 2.441 ( -0.909 -0.525 10.330) 10.383 2.731 ( -3.369 -1.945 1.403) 4.135 2.842 ( -12.196 -7.041 2.533) 14.308 3.340 ( -7.892 -4.557 -0.653) 9.137 3.670 ( -2.944 -1.700 -0.087) 3.401 5.707 ( 8.964 5.175 0.467) 10.361 5.947 ( 5.884 3.397 0.217) 6.798 5.995 ( 5.523 3.189 -0.302) 6.384 6.536 ( 2.748 1.587 -0.081) 3.174 7.078 ( 0.096 0.055 -1.651) 1.655 7.622 ( -1.938 -1.119 5.660) 6.087 ======================= Grid point 167 (29/100) ======================= q-point: (-0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( -14.330 -8.274 12.744) 20.886 1.505 ( -18.441 -10.647 0.745) 21.307 1.980 ( -0.129 -0.075 -10.914) 10.915 2.137 ( -19.486 -11.250 5.032) 23.056 2.399 ( 0.109 0.063 -10.053) 10.054 2.651 ( -3.232 -1.866 2.463) 4.472 2.712 ( -0.248 -0.143 5.436) 5.443 3.161 ( -6.528 -3.769 -1.709) 7.729 3.600 ( -2.723 -1.572 -0.658) 3.212 5.929 ( 9.318 5.380 -0.236) 10.762 6.078 ( 5.031 2.905 -0.359) 5.820 6.157 ( 8.574 4.950 -0.371) 9.907 6.607 ( 3.113 1.797 0.474) 3.625 7.059 ( -2.045 -1.181 -2.876) 3.721 7.563 ( -2.935 -1.694 6.592) 7.412 ======================= Grid point 168 (30/100) ======================= q-point: (-0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -20.752 -11.981 -0.187) 23.963 1.069 ( -14.711 -8.493 15.619) 23.076 1.615 ( -23.417 -13.520 16.386) 31.617 1.970 ( -0.470 -0.271 -10.604) 10.618 2.325 ( -6.735 -3.889 -6.674) 10.249 2.590 ( -1.889 -1.091 2.822) 3.567 2.713 ( -0.932 -0.538 0.799) 1.340 3.085 ( 0.758 0.437 -4.057) 4.150 3.561 ( -0.247 -0.143 1.704) 1.728 6.119 ( 6.963 4.020 -1.457) 8.171 6.173 ( 3.099 1.789 -0.432) 3.604 6.387 ( 10.475 6.048 -0.305) 12.099 6.673 ( 2.391 1.380 0.567) 2.818 6.966 ( -6.509 -3.758 -5.639) 9.396 7.500 ( -1.977 -1.141 8.153) 8.466 ======================= Grid point 169 (31/100) ======================= q-point: (-0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -15.818 -9.133 9.451) 20.565 0.741 ( -12.958 -7.481 19.824) 24.837 1.100 ( -19.695 -11.371 28.139) 36.180 1.970 ( 0.596 0.344 -9.512) 9.537 2.137 ( -8.053 -4.649 -6.217) 11.185 2.561 ( -0.770 -0.445 2.837) 2.973 2.640 ( -5.093 -2.941 -1.047) 5.974 3.199 ( 7.869 4.543 -8.508) 12.448 3.622 ( 7.299 4.214 10.241) 13.263 6.226 ( 1.590 0.918 -0.024) 1.836 6.249 ( 3.901 2.252 -3.021) 5.424 6.600 ( 5.528 3.191 -0.594) 6.410 6.712 ( 0.886 0.512 0.149) 1.034 6.723 ( -13.965 -8.063 -8.494) 18.226 7.509 ( 3.766 2.175 8.644) 9.676 ======================= Grid point 171 (32/100) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( -2.983 16.963 16.302) 23.715 0.855 ( 5.613 21.990 0.708) 22.706 1.570 ( 20.253 20.434 18.281) 34.087 2.023 ( 6.166 0.516 -9.302) 11.172 2.233 ( 0.062 8.996 -5.549) 10.570 2.554 ( -1.319 1.451 2.428) 3.121 2.753 ( 5.817 2.389 0.713) 6.328 3.110 ( -0.739 -3.668 -4.981) 6.229 3.559 ( -1.076 -1.330 3.316) 3.731 6.166 ( -3.087 -5.955 -1.984) 6.995 6.199 ( -0.935 -3.928 0.304) 4.049 6.468 ( -4.510 -10.402 -0.245) 11.340 6.669 ( -2.187 -1.351 -0.325) 2.591 6.961 ( 8.382 9.105 -7.641) 14.544 7.432 ( -4.760 0.948 9.719) 10.863 ======================= Grid point 172 (33/100) ======================= q-point: ( 0.17 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 5.095 13.990 8.494) 17.141 1.186 ( 6.521 21.325 -5.383) 22.940 1.994 ( 8.152 3.776 -4.385) 9.997 2.274 ( 18.330 12.224 5.440) 22.693 2.316 ( 1.621 6.069 -2.024) 6.600 2.550 ( -0.923 1.947 0.913) 2.340 2.870 ( 5.605 0.793 5.150) 7.653 3.117 ( 2.492 1.522 -3.352) 4.446 3.545 ( -0.581 0.734 -1.332) 1.629 6.029 ( -6.043 -5.910 -0.651) 8.477 6.092 ( -3.670 -8.904 0.574) 9.648 6.273 ( -7.129 -5.946 -0.661) 9.306 6.618 ( -1.932 -1.512 -0.175) 2.459 7.142 ( 3.711 4.188 -5.268) 7.685 7.401 ( 0.413 1.467 8.611) 8.745 ======================= Grid point 173 (34/100) ======================= q-point: ( 0.25 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 8.105 10.509 1.644) 13.373 1.496 ( 5.462 18.866 -9.294) 21.728 2.053 ( 0.857 -1.696 -9.828) 10.010 2.401 ( 1.358 3.979 5.534) 6.950 2.548 ( 2.592 1.682 -4.296) 5.292 2.778 ( 17.601 12.240 7.722) 22.787 2.944 ( 2.477 0.173 9.196) 9.526 3.223 ( 6.218 3.682 -2.375) 7.607 3.547 ( -0.246 1.035 -4.389) 4.516 5.823 ( -9.155 -6.813 0.548) 11.425 5.943 ( -2.790 -8.313 0.111) 8.770 6.107 ( -7.429 -2.401 -0.572) 7.828 6.571 ( -1.977 -1.087 -0.005) 2.256 7.174 ( -2.150 1.347 -1.815) 3.119 7.466 ( 5.335 -0.594 5.705) 7.834 ======================= Grid point 174 (35/100) ======================= q-point: ( 0.33 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 7.864 7.436 -3.456) 11.361 1.751 ( 3.813 15.764 -11.657) 19.973 2.051 ( 1.348 -0.873 -5.600) 5.826 2.398 ( -3.226 -0.250 9.355) 9.899 2.660 ( 5.146 4.918 -6.035) 9.332 2.891 ( -3.743 -0.686 9.315) 10.062 3.177 ( 11.414 5.602 5.095) 13.698 3.374 ( 6.743 3.086 -2.244) 7.747 3.570 ( 2.109 1.185 -3.770) 4.479 5.618 ( -7.061 -4.259 0.684) 8.274 5.824 ( -2.335 -6.217 0.331) 6.649 5.970 ( -5.667 -1.404 -0.213) 5.842 6.527 ( -2.205 -0.237 -0.162) 2.223 7.129 ( -2.867 -0.561 -0.428) 2.953 7.545 ( 5.011 -2.354 4.595) 7.194 ======================= Grid point 175 (36/100) ======================= q-point: ( 0.42 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 6.490 4.839 -7.162) 10.809 1.945 ( 2.098 11.876 -11.333) 16.549 2.094 ( 3.660 0.726 -0.732) 3.802 2.306 ( -5.617 -1.828 8.489) 10.342 2.773 ( -7.703 -0.178 7.796) 10.962 2.784 ( 1.643 4.426 -2.672) 5.425 3.279 ( 0.377 -2.117 -4.099) 4.629 3.528 ( 5.389 2.342 2.658) 6.449 3.633 ( 3.787 0.019 -0.915) 3.896 5.504 ( -2.789 -1.071 0.458) 3.022 5.748 ( -0.195 -3.748 0.654) 3.810 5.890 ( -2.386 -0.113 -0.069) 2.389 6.495 ( -1.744 0.875 -0.477) 2.009 7.080 ( -1.543 -0.735 -0.113) 1.713 7.591 ( 3.810 -3.609 4.459) 6.887 ======================= Grid point 176 (37/100) ======================= q-point: (-0.50 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 4.804 2.978 -9.418) 10.985 2.010 ( -3.053 -2.189 2.013) 4.262 2.193 ( 1.897 6.024 -6.383) 8.979 2.206 ( -2.284 2.017 3.912) 4.959 2.587 ( -11.008 -0.867 6.806) 12.971 2.837 ( -1.614 3.861 -1.291) 4.379 3.204 ( -5.088 -4.597 -3.925) 7.901 3.543 ( -2.686 -2.783 0.933) 3.979 3.692 ( 2.582 -1.168 1.460) 3.188 5.501 ( 2.108 1.743 0.360) 2.758 5.750 ( 3.526 -1.721 0.700) 3.986 5.889 ( 1.174 2.007 -0.116) 2.327 6.489 ( -0.350 1.758 -0.660) 1.910 7.067 ( 0.153 0.550 -0.262) 0.628 7.606 ( 2.639 -4.538 4.700) 7.046 ======================= Grid point 177 (38/100) ======================= q-point: (-0.42 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( -9.497 -8.851 8.492) 15.513 1.909 ( 2.876 0.197 -8.378) 8.860 2.121 ( -11.422 0.419 0.093) 11.430 2.312 ( 1.382 6.576 -15.583) 16.970 2.451 ( -2.156 1.045 9.973) 10.257 2.812 ( -4.689 2.888 1.149) 5.626 2.998 ( -12.114 -5.971 -0.016) 13.505 3.419 ( -6.327 -4.723 -0.297) 7.901 3.684 ( -0.945 -2.670 0.595) 2.894 5.611 ( 6.990 3.987 0.480) 8.061 5.827 ( 6.601 -1.215 0.383) 6.723 5.968 ( 4.070 4.233 -0.290) 5.879 6.517 ( 1.343 1.896 -0.498) 2.376 7.089 ( 0.351 2.160 -0.759) 2.317 7.592 ( 1.383 -5.310 5.211) 7.567 ======================= Grid point 178 (39/100) ======================= q-point: (-0.33 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( -12.042 -11.831 10.934) 20.112 1.784 ( -19.119 -4.405 -0.413) 19.624 1.975 ( 0.151 -0.021 -11.934) 11.935 2.369 ( -3.811 4.798 -13.175) 14.530 2.423 ( -5.758 -0.392 7.670) 9.599 2.692 ( -9.109 -3.366 2.922) 10.141 2.787 ( -4.607 2.769 4.835) 7.230 3.247 ( -7.477 -4.243 -0.842) 8.638 3.625 ( -2.286 -2.578 -0.962) 3.577 5.809 ( 9.891 4.659 0.269) 10.937 5.946 ( 8.420 -1.553 0.072) 8.563 6.103 ( 5.574 5.143 -0.722) 7.619 6.569 ( 2.628 1.252 -0.096) 2.913 7.108 ( -1.635 3.279 -1.662) 4.023 7.548 ( 0.043 -5.848 6.052) 8.416 ======================= Grid point 179 (40/100) ======================= q-point: (-0.25 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( -13.152 -11.879 12.961) 21.956 1.344 ( -22.671 -8.689 -3.077) 24.473 1.929 ( -10.034 -0.630 -2.331) 10.321 2.111 ( -18.136 5.637 2.859) 19.206 2.374 ( -3.097 -2.693 -7.038) 8.147 2.595 ( -1.315 -2.666 1.571) 3.362 2.772 ( -2.784 4.615 4.226) 6.849 3.111 ( -3.907 -1.016 -2.654) 4.831 3.568 ( -1.423 -1.426 -0.546) 2.087 6.017 ( 8.508 3.154 -0.596) 9.093 6.086 ( 8.442 -0.585 0.133) 8.463 6.265 ( 8.177 3.785 -0.939) 9.059 6.627 ( 3.028 0.114 0.058) 3.030 7.082 ( -5.645 3.322 -3.677) 7.511 7.482 ( -0.584 -5.693 7.528) 9.457 ======================= Grid point 184 (41/100) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( 0.765 15.487 8.535) 17.699 1.643 ( 3.047 22.613 -7.259) 23.944 2.005 ( 2.259 -1.463 -10.512) 10.851 2.417 ( 1.938 4.009 0.223) 4.459 2.488 ( 8.138 3.309 -0.239) 8.788 2.658 ( 8.352 11.843 4.862) 15.286 2.874 ( 5.411 0.113 6.343) 8.338 3.192 ( 2.437 5.721 -1.467) 6.389 3.576 ( -1.157 2.154 -2.394) 3.422 5.883 ( -4.602 -10.523 0.516) 11.497 5.907 ( -4.600 -6.102 -0.101) 7.642 6.163 ( -3.136 -5.757 -1.111) 6.649 6.581 ( -1.033 -1.960 -0.270) 2.232 7.191 ( 3.647 0.401 -2.461) 4.418 7.430 ( -3.247 1.458 7.123) 7.962 ======================= Grid point 185 (42/100) ======================= q-point: ( 0.25 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 3.126 12.351 3.200) 13.136 1.893 ( 1.164 19.014 -10.175) 21.597 2.011 ( 1.596 -2.164 -7.397) 7.870 2.449 ( -2.266 0.205 9.324) 9.598 2.601 ( 7.138 3.674 -9.555) 12.479 2.922 ( 1.440 2.283 6.679) 7.203 3.026 ( 12.645 7.618 6.306) 16.053 3.304 ( 4.418 4.338 -1.468) 6.363 3.572 ( -0.964 1.327 -2.825) 3.267 5.691 ( -6.455 -5.930 0.473) 8.778 5.794 ( -1.902 -6.405 0.187) 6.684 6.037 ( -4.850 -4.536 -0.725) 6.681 6.552 ( -0.875 -0.627 -0.376) 1.140 7.193 ( -3.373 0.339 -0.545) 3.433 7.425 ( 3.458 -3.156 5.444) 7.180 ======================= Grid point 186 (43/100) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 3.353 8.949 -1.481) 9.671 2.033 ( 3.496 0.159 -4.392) 5.616 2.067 ( -0.757 11.880 -6.394) 13.513 2.387 ( -4.330 0.822 5.800) 7.284 2.774 ( 5.863 5.797 -6.442) 10.463 2.909 ( -5.226 2.893 7.090) 9.271 3.218 ( 4.416 -1.321 -1.955) 5.007 3.442 ( 6.814 3.409 1.963) 7.868 3.581 ( 1.342 -0.326 -0.463) 1.457 5.554 ( -4.370 -2.028 0.337) 4.830 5.713 ( -0.687 -4.808 0.319) 4.867 5.924 ( -3.106 -3.094 -0.351) 4.398 6.536 ( -1.322 1.118 -0.551) 1.817 7.123 ( -3.928 0.141 0.653) 3.984 7.459 ( 5.130 -5.813 4.283) 8.857 ======================= Grid point 187 (44/100) ======================= q-point: ( 0.42 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 2.873 5.828 -5.057) 8.234 2.058 ( -3.293 -2.405 4.491) 6.066 2.141 ( 3.916 2.150 -0.587) 4.506 2.356 ( -4.455 9.454 -4.946) 11.562 2.788 ( -10.254 1.592 4.490) 11.307 2.905 ( 0.469 6.738 -3.278) 7.508 3.207 ( -0.775 -4.637 -4.905) 6.794 3.538 ( 0.678 -1.449 2.930) 3.338 3.613 ( 4.157 -1.747 1.776) 4.846 5.503 ( -0.729 0.959 0.123) 1.211 5.681 ( 1.719 -2.922 0.417) 3.415 5.879 ( 0.539 -1.000 -0.253) 1.164 6.528 ( -1.491 2.175 -0.742) 2.739 7.082 ( -1.183 1.311 0.845) 1.958 7.480 ( 4.649 -7.063 4.159) 9.423 ======================= Grid point 189 (45/100) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( -1.666 -2.427 0.311) 2.961 1.902 ( -4.607 -1.552 -0.531) 4.890 2.221 ( 1.069 -0.236 1.551) 1.898 2.393 ( -2.966 9.713 -7.848) 12.835 2.596 ( -11.465 1.320 1.027) 11.586 2.932 ( -4.014 5.038 0.372) 6.453 3.113 ( -5.697 -3.364 -1.841) 6.868 3.466 ( -4.336 -4.352 0.990) 6.222 3.647 ( 1.784 -2.970 1.649) 3.837 5.550 ( 3.849 2.833 0.212) 4.784 5.713 ( 4.554 -1.859 0.329) 4.930 5.923 ( 4.188 1.183 -0.367) 4.367 6.529 ( -0.572 1.842 -0.774) 2.079 7.107 ( 0.804 3.582 0.541) 3.710 7.479 ( 3.684 -7.475 4.553) 9.496 ======================= Grid point 190 (46/100) ======================= q-point: (-0.42 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( -11.751 -8.731 8.130) 16.746 1.954 ( 1.746 2.924 -9.083) 9.700 2.054 ( -15.221 -6.420 -5.868) 17.531 2.460 ( 1.895 3.376 3.596) 5.284 2.484 ( -5.717 4.823 -6.724) 10.058 2.894 ( -4.683 4.127 4.117) 7.477 2.925 ( -13.932 0.009 3.194) 14.293 3.328 ( -6.261 -3.630 -0.342) 7.245 3.622 ( -0.671 -3.122 -0.847) 3.304 5.687 ( 8.186 2.918 0.369) 8.698 5.795 ( 6.606 -1.628 0.195) 6.807 6.036 ( 6.314 2.010 -0.751) 6.668 6.547 ( 1.019 0.892 -0.550) 1.462 7.164 ( 0.302 4.740 -0.422) 4.768 7.459 ( 2.282 -6.645 5.507) 8.927 ======================= Grid point 198 (47/100) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( -0.248 11.480 4.333) 12.273 1.964 ( 3.120 -2.012 -5.897) 6.969 2.182 ( -1.280 5.695 -1.912) 6.142 2.466 ( -0.301 4.572 2.408) 5.176 2.680 ( 9.958 4.201 -9.093) 14.124 2.987 ( 1.348 4.211 4.399) 6.237 3.119 ( 5.527 1.147 -0.933) 5.721 3.401 ( 1.876 5.107 1.498) 5.643 3.591 ( -2.307 0.222 0.737) 2.432 5.590 ( -2.100 -3.942 0.213) 4.472 5.687 ( -2.406 -4.117 0.097) 4.769 5.935 ( -2.875 -5.029 -0.494) 5.814 6.551 ( 0.566 0.551 -0.719) 1.068 7.180 ( 0.001 -1.747 0.619) 1.853 7.362 ( -2.643 -2.492 4.751) 5.980 ======================= Grid point 199 (48/100) ======================= q-point: ( 0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( -0.002 8.079 0.829) 8.122 2.024 ( 4.396 -0.398 0.054) 4.414 2.139 ( -3.246 -3.460 3.151) 5.695 2.531 ( -2.431 10.871 -4.730) 12.102 2.874 ( 5.319 4.400 -6.782) 9.677 3.000 ( -5.004 4.765 1.378) 7.046 3.147 ( 1.733 -4.990 -5.110) 7.350 3.492 ( 3.629 1.437 4.572) 6.011 3.555 ( -0.459 -2.021 2.978) 3.629 5.538 ( -1.836 0.394 -0.063) 1.879 5.629 ( 0.301 -3.560 -0.039) 3.573 5.858 ( -0.785 -2.897 -0.205) 3.008 6.568 ( -0.355 1.764 -0.840) 1.986 7.142 ( -3.191 1.948 1.756) 4.130 7.328 ( 3.473 -6.702 3.701) 8.407 ======================= Grid point 200 (49/100) ======================= q-point: (-0.58 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( -1.285 2.656 0.062) 2.951 1.974 ( -5.718 -2.930 2.276) 6.817 2.152 ( 5.533 -0.155 2.949) 6.272 2.562 ( -5.371 6.673 -5.546) 10.205 2.813 ( -10.846 1.300 -4.907) 11.975 3.038 ( -1.066 5.737 -1.919) 6.143 3.115 ( 1.006 -3.986 -3.644) 5.494 3.490 ( -2.465 -2.189 3.717) 4.968 3.573 ( 3.313 -1.892 3.628) 5.265 5.536 ( 0.457 1.846 -0.106) 1.904 5.629 ( 2.944 -2.036 -0.030) 3.580 5.858 ( 2.887 -0.759 -0.202) 2.992 6.567 ( -1.496 1.272 -0.885) 2.154 7.139 ( -0.446 3.800 1.740) 4.203 7.332 ( 4.533 -6.481 3.752) 8.754 ======================= Grid point 211 (50/100) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( -0.000 -0.000 3.297) 3.297 2.048 ( -1.901 -3.803 1.782) 4.610 2.048 ( 1.901 3.803 1.782) 4.610 2.659 ( -0.000 -0.000 -3.454) 3.454 2.985 ( -3.032 -6.064 -9.008) 11.275 2.985 ( 3.032 6.064 -9.008) 11.275 3.097 ( -0.000 -0.000 1.613) 1.613 3.515 ( -0.725 -1.451 5.163) 5.412 3.515 ( 0.725 1.451 5.163) 5.412 5.568 ( -1.096 -2.192 -0.281) 2.466 5.568 ( 1.096 2.192 -0.281) 2.466 5.826 ( -0.000 -0.000 -0.019) 0.019 6.590 ( -0.000 -0.000 -0.951) 0.951 7.208 ( -2.137 -4.274 2.821) 5.549 7.208 ( 2.137 4.274 2.821) 5.549 ======================= Grid point 314 (51/100) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 0.000 0.000 19.517) 19.517 0.959 ( 0.000 -0.000 19.517) 19.517 1.557 ( 0.000 -0.000 34.705) 34.705 1.799 ( 0.000 0.000 -11.389) 11.389 1.799 ( -0.000 -0.000 -11.389) 11.389 2.604 ( 0.000 0.000 2.088) 2.088 2.604 ( 0.000 -0.000 2.088) 2.088 2.889 ( 0.000 0.000 -24.027) 24.027 3.927 ( -0.000 0.000 1.875) 1.875 6.261 ( 0.000 0.000 0.472) 0.472 6.261 ( 0.000 -0.000 0.472) 0.472 6.429 ( 0.000 0.000 1.696) 1.696 6.705 ( -0.000 0.000 -0.404) 0.404 6.705 ( 0.000 -0.000 -0.404) 0.404 7.633 ( -0.000 0.000 0.647) 0.647 ======================= Grid point 315 (52/100) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 1.063 0.614 18.813) 18.853 1.048 ( 2.571 1.484 20.216) 20.433 1.687 ( 6.170 3.563 9.078) 11.540 1.843 ( 10.668 6.159 5.231) 13.383 1.907 ( 5.667 3.272 -10.594) 12.452 2.600 ( -0.122 -0.070 2.422) 2.426 2.694 ( 6.858 3.960 1.353) 8.034 2.878 ( -0.338 -0.195 -20.534) 20.538 3.779 ( -9.363 -5.406 4.120) 11.569 6.210 ( -3.374 -1.948 -0.546) 3.934 6.254 ( -1.272 -0.734 -0.035) 1.469 6.595 ( 3.079 1.778 -0.479) 3.587 6.664 ( 3.402 1.964 -1.899) 4.363 6.682 ( -1.305 -0.753 0.160) 1.515 7.595 ( -2.541 -1.467 3.503) 4.569 ======================= Grid point 316 (53/100) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 6.164 3.559 14.240) 15.919 1.119 ( 4.007 2.313 16.308) 16.952 1.776 ( 2.950 1.703 -11.184) 11.691 2.057 ( 7.051 4.071 -9.292) 12.354 2.245 ( 20.330 11.737 14.258) 27.466 2.598 ( -0.086 -0.050 3.071) 3.072 2.875 ( 7.823 4.516 0.932) 9.081 2.909 ( 3.591 2.074 -13.161) 13.799 3.595 ( -6.027 -3.480 2.137) 7.280 6.106 ( -5.477 -3.162 -0.501) 6.344 6.197 ( -3.656 -2.111 -0.490) 4.250 6.410 ( -11.077 -6.395 -0.885) 12.821 6.647 ( -1.710 -0.987 0.624) 2.070 6.914 ( 9.575 5.528 -4.058) 11.778 7.561 ( 0.210 0.121 6.785) 6.789 ======================= Grid point 317 (54/100) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 7.782 4.493 8.580) 12.424 1.238 ( 6.099 3.521 7.736) 10.462 1.840 ( 2.782 1.606 -10.239) 10.731 2.232 ( 7.960 4.596 -8.051) 12.220 2.594 ( -0.281 -0.162 4.174) 4.186 2.718 ( 19.502 11.260 8.922) 24.223 3.009 ( 4.509 2.603 -4.463) 6.858 3.066 ( 8.049 4.647 -1.446) 9.406 3.488 ( -3.257 -1.881 -0.616) 3.811 5.949 ( -8.308 -4.797 0.040) 9.594 6.087 ( -5.621 -3.245 -0.370) 6.502 6.158 ( -9.405 -5.430 -0.510) 10.872 6.601 ( -2.238 -1.292 0.486) 2.629 7.063 ( 3.501 2.021 -3.629) 5.433 7.603 ( 2.913 1.682 7.112) 7.867 ======================= Grid point 318 (55/100) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 6.808 3.931 3.130) 8.462 1.392 ( 6.832 3.944 0.195) 7.891 1.921 ( 4.451 2.570 -5.043) 7.201 2.422 ( 8.102 4.678 -7.009) 11.690 2.579 ( -1.221 -0.705 5.736) 5.907 3.060 ( 2.044 1.180 5.976) 6.425 3.121 ( 9.181 5.301 -1.913) 10.772 3.229 ( 7.105 4.102 -4.350) 9.286 3.476 ( 3.431 1.981 0.797) 4.041 5.734 ( -9.117 -5.264 0.593) 10.545 5.949 ( -5.821 -3.361 0.215) 6.725 5.992 ( -5.237 -3.024 -0.278) 6.054 6.544 ( -2.594 -1.498 -0.079) 2.996 7.098 ( -0.047 -0.027 -2.245) 2.246 7.673 ( 2.787 1.609 6.015) 6.822 ======================= Grid point 319 (56/100) ======================= q-point: ( 0.42 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 5.189 2.996 -1.847) 6.270 1.545 ( 6.099 3.521 -5.763) 9.100 2.047 ( 6.061 3.499 0.234) 7.002 2.528 ( -3.186 -1.839 6.540) 7.504 2.597 ( 6.571 3.794 -5.082) 9.132 2.991 ( -6.601 -3.811 5.124) 9.185 3.178 ( 0.164 0.095 -7.421) 7.423 3.488 ( 10.847 6.263 0.192) 12.527 3.591 ( 4.114 2.375 2.075) 5.183 5.561 ( -5.362 -3.096 0.639) 6.225 5.835 ( -3.642 -2.103 0.763) 4.274 5.898 ( -2.878 -1.662 -0.139) 3.326 6.487 ( -2.017 -1.164 -0.536) 2.390 7.081 ( -1.080 -0.624 -0.970) 1.580 7.725 ( 1.637 0.945 4.949) 5.298 ======================= Grid point 320 (57/100) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 3.774 2.179 -5.991) 7.408 1.675 ( 5.219 3.013 -10.713) 12.292 2.174 ( 3.786 2.186 1.485) 4.617 2.421 ( -6.044 -3.490 8.522) 11.015 2.717 ( 3.519 2.032 -4.292) 5.910 2.806 ( -8.035 -4.639 5.856) 10.971 3.173 ( -0.976 -0.564 -4.210) 4.358 3.609 ( -2.328 -1.344 1.878) 3.279 3.680 ( 4.799 2.771 -0.943) 5.621 5.495 ( -0.146 -0.084 0.546) 0.571 5.793 ( 0.170 0.098 0.903) 0.925 5.862 ( -0.144 -0.083 -0.015) 0.167 6.459 ( -0.293 -0.169 -0.567) 0.661 7.061 ( -0.467 -0.270 -0.182) 0.570 7.750 ( 0.561 0.324 4.246) 4.295 ======================= Grid point 322 (58/100) ======================= q-point: (-0.42 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 2.107 1.217 -9.018) 9.340 1.794 ( 5.004 2.889 -14.904) 15.985 2.146 ( -7.465 -4.310 -3.047) 9.143 2.247 ( -8.808 -5.085 9.938) 14.220 2.690 ( -0.891 -0.515 11.683) 11.728 2.759 ( 0.157 0.091 -2.832) 2.837 3.107 ( -5.286 -3.052 0.430) 6.118 3.490 ( -7.047 -4.069 -0.797) 8.177 3.716 ( -1.543 -0.891 -1.433) 2.286 5.555 ( 5.160 2.979 0.772) 6.008 5.841 ( 3.737 2.158 0.602) 4.357 5.893 ( 2.808 1.621 -0.041) 3.243 6.477 ( 1.803 1.041 -0.237) 2.095 7.059 ( 0.202 0.116 -0.007) 0.233 7.751 ( -0.499 -0.288 3.890) 3.933 ======================= Grid point 323 (59/100) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( -0.767 -0.443 -10.249) 10.288 1.840 ( -12.015 -6.937 -12.070) 18.389 1.934 ( 1.711 0.988 -9.339) 9.545 2.024 ( -9.852 -5.688 10.581) 15.536 2.684 ( -3.530 -2.038 12.695) 13.333 2.734 ( -1.983 -1.145 -1.152) 2.563 2.939 ( -6.728 -3.884 6.262) 9.978 3.309 ( -8.445 -4.876 -2.598) 10.092 3.639 ( -4.036 -2.330 -2.870) 5.473 5.723 ( 8.820 5.092 0.937) 10.227 5.951 ( 5.382 3.107 0.156) 6.216 5.988 ( 5.309 3.065 -0.277) 6.136 6.537 ( 3.154 1.821 0.116) 3.643 7.059 ( -0.530 -0.306 -0.328) 0.695 7.726 ( -1.691 -0.977 3.755) 4.233 ======================= Grid point 324 (60/100) ======================= q-point: (-0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( -16.785 -9.691 -1.979) 19.482 1.588 ( -7.358 -4.248 -2.098) 8.752 1.833 ( -5.467 -3.156 2.953) 6.969 2.024 ( 3.074 1.775 -16.028) 16.417 2.432 ( -15.291 -8.828 13.219) 22.056 2.681 ( -2.328 -1.344 0.357) 2.712 2.866 ( -2.078 -1.200 8.029) 8.380 3.100 ( -8.959 -5.172 -4.479) 11.273 3.570 ( -1.201 -0.693 -2.132) 2.543 5.935 ( 8.599 4.965 0.688) 9.954 6.074 ( 4.893 2.825 0.010) 5.651 6.147 ( 8.621 4.977 -0.420) 9.964 6.613 ( 3.187 1.840 0.112) 3.681 7.019 ( -3.323 -1.919 -1.132) 4.001 7.675 ( -2.500 -1.443 3.730) 4.717 ======================= Grid point 325 (61/100) ======================= q-point: (-0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( -13.310 -7.684 7.436) 17.074 1.365 ( -10.575 -6.105 9.846) 15.686 1.759 ( -1.632 -0.942 -7.254) 7.494 1.991 ( -9.698 -5.599 7.072) 13.245 2.105 ( -8.793 -5.076 -2.278) 10.405 2.635 ( -1.487 -0.859 1.345) 2.182 2.785 ( -4.410 -2.546 4.028) 6.493 2.928 ( -5.198 -3.001 -10.033) 11.692 3.605 ( 4.425 2.555 1.836) 5.430 6.104 ( 5.997 3.463 -0.101) 6.926 6.171 ( 3.384 1.954 0.280) 3.917 6.381 ( 10.728 6.194 -0.086) 12.388 6.676 ( 2.085 1.204 -0.261) 2.422 6.886 ( -8.442 -4.874 -2.298) 10.015 7.622 ( -1.683 -0.972 3.674) 4.156 ======================= Grid point 326 (62/100) ======================= q-point: (-0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -2.790 -1.611 18.272) 18.554 1.130 ( -9.143 -5.278 16.111) 19.262 1.703 ( -11.021 -6.363 28.062) 30.813 1.748 ( 0.803 0.464 -10.709) 10.749 1.939 ( -7.425 -4.287 -11.404) 14.267 2.612 ( -0.594 -0.343 1.828) 1.952 2.672 ( -4.990 -2.881 2.351) 6.223 2.877 ( 0.321 0.186 -20.003) 20.006 3.776 ( 9.497 5.483 4.293) 11.777 6.217 ( 3.626 2.093 -0.496) 4.216 6.232 ( 1.906 1.101 0.570) 2.274 6.603 ( 5.752 3.321 0.606) 6.669 6.630 ( -10.864 -6.273 -2.094) 12.719 6.707 ( 0.568 0.328 -0.559) 0.862 7.611 ( 0.806 0.466 2.555) 2.719 ======================= Grid point 328 (63/100) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 2.559 9.928 12.328) 16.034 1.199 ( -3.576 11.415 16.598) 20.459 1.736 ( 1.775 1.229 -8.121) 8.403 2.007 ( 8.723 8.533 -1.480) 12.292 2.069 ( 10.140 11.827 6.198) 16.766 2.613 ( -0.702 1.283 2.381) 2.795 2.792 ( 6.242 4.797 2.132) 8.156 2.894 ( 1.205 2.996 -14.194) 14.557 3.636 ( -3.901 -6.564 2.993) 8.202 6.140 ( -2.909 -4.936 -0.492) 5.750 6.205 ( -0.876 -3.853 0.165) 3.955 6.460 ( -4.933 -10.965 -0.443) 12.032 6.659 ( -1.890 -0.916 -0.561) 2.174 6.860 ( 7.196 10.839 -2.660) 13.279 7.582 ( -2.235 0.552 4.899) 5.413 ======================= Grid point 329 (64/100) ======================= q-point: ( 0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 3.700 13.084 4.874) 14.444 1.269 ( -1.604 11.775 14.334) 18.619 1.795 ( 3.421 0.476 -10.660) 11.205 2.151 ( 6.080 4.038 -11.016) 13.215 2.503 ( 17.860 12.671 11.780) 24.865 2.617 ( -0.179 2.673 3.686) 4.557 2.954 ( 6.746 2.796 2.233) 7.637 2.987 ( 4.462 5.849 -8.384) 11.154 3.529 ( -3.412 -2.295 -0.134) 4.114 6.019 ( -5.257 -5.198 -0.173) 7.395 6.101 ( -4.121 -8.208 0.223) 9.187 6.253 ( -6.837 -6.968 -1.119) 9.825 6.616 ( -1.415 -1.863 -0.015) 2.339 7.052 ( 3.763 6.741 -3.130) 8.331 7.570 ( 0.636 0.368 6.713) 6.754 ======================= Grid point 330 (65/100) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 3.826 10.436 -0.088) 11.115 1.377 ( -0.026 13.851 8.025) 16.008 1.865 ( 4.108 1.063 -7.453) 8.576 2.323 ( 8.614 4.120 -9.189) 13.251 2.600 ( -1.255 0.766 5.426) 5.622 2.945 ( 15.180 10.282 7.543) 19.826 3.054 ( 3.334 1.395 -0.106) 3.616 3.153 ( 6.574 4.181 -3.869) 8.699 3.474 ( -1.230 0.961 -1.232) 1.988 5.833 ( -8.694 -6.514 0.384) 10.871 5.948 ( -2.852 -8.166 0.210) 8.652 6.091 ( -6.651 -2.717 -0.795) 7.229 6.570 ( -1.875 -1.616 -0.107) 2.478 7.123 ( -0.917 3.283 -2.318) 4.122 7.608 ( 3.829 -1.399 6.424) 7.608 ======================= Grid point 331 (66/100) ======================= q-point: ( 0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 1.093 8.434 3.732) 9.287 1.557 ( 2.103 13.245 -5.792) 14.608 1.970 ( 6.000 2.402 -2.077) 6.789 2.513 ( 7.032 3.301 -7.805) 11.013 2.574 ( -1.815 1.034 7.208) 7.504 3.048 ( -2.677 -1.608 5.459) 6.289 3.160 ( 1.596 -0.890 -6.722) 6.966 3.357 ( 11.474 7.604 -0.046) 13.765 3.537 ( 4.516 3.335 1.665) 5.855 5.633 ( -6.987 -4.520 0.577) 8.342 5.834 ( -1.994 -6.070 0.452) 6.405 5.964 ( -5.168 -1.593 -0.328) 5.418 6.520 ( -2.361 -0.659 -0.473) 2.497 7.110 ( -2.409 0.943 -1.047) 2.791 7.659 ( 4.278 -3.013 5.297) 7.445 ======================= Grid point 332 (67/100) ======================= q-point: ( 0.42 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( 0.923 6.052 -1.492) 6.301 1.711 ( 0.669 12.500 -9.487) 15.707 2.109 ( 6.144 2.586 1.743) 6.890 2.478 ( -4.516 -3.403 7.181) 9.140 2.689 ( 4.433 5.393 -4.861) 8.507 2.913 ( -8.409 -3.565 3.622) 9.825 3.163 ( 0.726 -1.507 -5.397) 5.650 3.593 ( 7.224 3.663 1.608) 8.258 3.618 ( 1.875 0.349 0.697) 2.031 5.514 ( -2.842 -1.400 0.449) 3.200 5.764 ( 0.117 -3.860 0.729) 3.929 5.888 ( -2.183 -0.307 -0.122) 2.208 6.482 ( -1.824 0.659 -0.656) 2.048 7.077 ( -1.605 0.358 -0.096) 1.647 7.693 ( 3.630 -4.071 4.422) 7.022 ======================= Grid point 333 (68/100) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 0.895 3.894 -6.016) 7.222 1.833 ( -0.347 11.321 -12.215) 16.658 2.179 ( -1.061 -2.431 0.161) 2.658 2.341 ( -6.247 -3.937 8.283) 11.097 2.729 ( -5.893 -2.056 4.806) 7.878 2.791 ( 0.060 4.399 -1.599) 4.681 3.142 ( -1.645 -2.187 -1.911) 3.338 3.560 ( -5.057 -3.317 0.791) 6.100 3.703 ( 2.088 -0.567 -0.568) 2.237 5.511 ( 2.387 1.621 0.526) 2.933 5.766 ( 3.452 -2.060 0.673) 4.076 5.887 ( 1.225 1.754 -0.074) 2.141 6.476 ( -0.145 1.689 -0.498) 1.767 7.069 ( -0.366 1.317 0.304) 1.400 7.704 ( 2.785 -4.758 3.965) 6.791 ======================= Grid point 334 (69/100) ======================= q-point: (-0.42 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( -0.078 1.998 -9.722) 9.926 1.922 ( -0.728 6.203 -10.578) 12.284 2.004 ( -10.692 -6.660 -3.991) 13.214 2.157 ( -10.379 -4.336 5.712) 12.615 2.676 ( 0.224 -0.736 8.921) 8.954 2.820 ( -2.526 5.307 0.997) 5.962 3.039 ( -7.480 -2.915 3.304) 8.681 3.400 ( -7.684 -4.763 -1.570) 9.176 3.670 ( -2.657 -3.433 -1.947) 4.758 5.626 ( 7.212 3.822 0.759) 8.197 5.836 ( 6.269 -1.452 0.358) 6.445 5.962 ( 3.921 3.746 -0.274) 5.430 6.509 ( 1.810 1.801 -0.175) 2.560 7.084 ( -0.533 2.683 0.185) 2.741 7.693 ( 1.698 -5.188 3.865) 6.688 ======================= Grid point 335 (70/100) ======================= q-point: (-0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( -9.754 -7.288 -6.353) 13.733 1.739 ( -11.929 -0.924 -5.322) 13.095 1.839 ( -4.966 -9.031 5.712) 11.783 2.059 ( -1.507 6.555 -13.200) 14.815 2.632 ( -6.976 -0.976 9.195) 11.583 2.755 ( -9.957 1.283 3.269) 10.559 2.909 ( -2.787 1.334 6.991) 7.643 3.208 ( -8.794 -4.822 -3.197) 10.526 3.583 ( -2.332 -3.086 -2.961) 4.871 5.821 ( 9.660 4.458 0.794) 10.669 5.948 ( 8.205 -1.487 0.124) 8.339 6.087 ( 5.395 4.415 -0.698) 7.006 6.567 ( 3.039 0.891 -0.042) 3.168 7.088 ( -2.941 3.243 -0.427) 4.399 7.659 ( 0.424 -5.069 4.074) 6.517 ======================= Grid point 336 (71/100) ======================= q-point: (-0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( -15.260 -7.661 1.374) 17.130 1.468 ( -11.323 -9.507 10.117) 17.915 1.762 ( -1.289 -0.901 -6.893) 7.070 2.091 ( -2.283 3.332 -15.136) 15.665 2.371 ( -20.225 2.738 13.890) 24.688 2.654 ( -2.343 -1.685 2.229) 3.647 2.874 ( -4.991 2.353 5.016) 7.457 3.014 ( -7.896 -3.045 -6.608) 10.738 3.555 ( 1.928 -0.886 -0.732) 2.245 6.014 ( 7.471 2.527 0.205) 7.889 6.092 ( 8.352 0.175 0.398) 8.364 6.244 ( 8.861 3.167 -0.884) 9.451 6.625 ( 3.063 -0.475 -0.280) 3.112 7.028 ( -7.561 2.130 -1.650) 8.027 7.613 ( -0.300 -3.866 4.598) 6.015 ======================= Grid point 341 (72/100) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 0.559 14.183 -1.008) 14.230 1.584 ( -3.289 18.424 8.384) 20.508 1.802 ( 3.634 0.447 -7.810) 8.626 2.199 ( 8.333 0.818 -13.271) 15.691 2.628 ( 0.532 2.325 6.157) 6.603 2.806 ( 12.853 12.410 8.045) 19.594 2.980 ( 5.340 -0.161 3.753) 6.529 3.133 ( 2.465 8.166 -4.277) 9.542 3.522 ( -2.305 1.751 -2.379) 3.747 5.895 ( -4.509 -10.729 0.546) 11.651 5.908 ( -4.552 -5.652 0.186) 7.259 6.137 ( -2.999 -5.522 -1.163) 6.390 6.575 ( -1.102 -2.112 -0.306) 2.402 7.151 ( 3.030 2.752 -1.334) 4.305 7.571 ( -2.192 -0.131 5.640) 6.052 ======================= Grid point 342 (73/100) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( -0.739 11.921 3.241) 12.375 1.719 ( -1.309 16.497 -1.776) 16.644 1.896 ( 4.781 3.276 -3.937) 7.007 2.387 ( 10.541 1.935 -10.965) 15.333 2.621 ( -2.073 1.089 7.130) 7.504 3.044 ( 2.484 0.170 4.422) 5.074 3.090 ( 6.403 1.097 -0.484) 6.514 3.274 ( 6.358 8.455 -1.170) 10.643 3.529 ( 0.353 3.947 -0.682) 4.021 5.701 ( -6.375 -6.154 0.392) 8.870 5.800 ( -1.818 -6.357 0.368) 6.622 6.020 ( -4.319 -4.411 -0.785) 6.223 6.542 ( -0.929 -0.972 -0.515) 1.440 7.178 ( -2.377 1.962 -0.635) 3.147 7.550 ( 2.247 -4.066 5.442) 7.155 ======================= Grid point 343 (74/100) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( -2.152 9.929 2.797) 10.537 1.869 ( -0.408 15.525 -6.665) 16.900 2.025 ( 5.692 3.541 0.022) 6.704 2.502 ( -0.905 -2.817 1.606) 3.367 2.652 ( 5.564 4.785 -2.384) 7.716 3.016 ( -6.111 -1.530 1.796) 6.551 3.118 ( 2.196 -2.585 -5.064) 6.095 3.496 ( 8.217 5.718 1.686) 10.152 3.591 ( 2.016 1.831 1.752) 3.239 5.561 ( -4.401 -2.458 0.262) 5.048 5.721 ( -0.412 -5.048 0.416) 5.082 5.915 ( -2.779 -3.071 -0.385) 4.160 6.521 ( -1.371 0.817 -0.733) 1.756 7.134 ( -3.791 1.621 0.463) 4.149 7.559 ( 4.632 -6.598 4.440) 9.203 ======================= Grid point 344 (75/100) ======================= q-point: ( 0.42 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( -2.621 7.821 -0.738) 8.281 1.997 ( -2.561 13.915 -8.767) 16.644 2.142 ( 3.967 0.340 2.109) 4.505 2.395 ( -5.225 -3.747 6.041) 8.823 2.807 ( 4.333 5.682 -4.889) 8.658 2.845 ( -9.056 -3.564 -0.044) 9.732 3.127 ( 0.721 -1.605 -2.086) 2.729 3.596 ( -1.985 -1.660 2.342) 3.490 3.643 ( 4.371 0.697 0.847) 4.506 5.507 ( -0.544 0.625 0.177) 0.847 5.691 ( 1.972 -3.372 0.463) 3.933 5.874 ( 0.588 -1.055 -0.231) 1.230 6.511 ( -1.415 1.991 -0.742) 2.553 7.104 ( -1.725 2.520 1.023) 3.221 7.571 ( 4.829 -7.609 3.849) 9.799 ======================= Grid point 346 (76/100) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( -2.558 5.691 -4.820) 7.885 2.004 ( -5.827 -3.210 1.326) 6.784 2.142 ( -4.740 6.489 -9.487) 12.433 2.275 ( -7.136 -2.464 2.303) 7.893 2.689 ( -3.440 -2.328 5.417) 6.826 2.904 ( -0.071 6.306 -2.430) 6.759 3.104 ( -1.942 -1.183 0.531) 2.335 3.487 ( -7.007 -3.494 0.964) 7.889 3.663 ( -0.443 -2.956 -0.196) 2.996 5.557 ( 4.227 2.653 0.373) 5.005 5.722 ( 4.605 -2.210 0.392) 5.123 5.915 ( 4.002 0.916 -0.347) 4.121 6.514 ( -0.303 1.749 -0.551) 1.859 7.125 ( -0.141 4.224 0.951) 4.332 7.574 ( 4.241 -7.481 3.830) 9.414 ======================= Grid point 347 (77/100) ======================= q-point: (-0.42 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( -7.478 -2.016 -7.056) 10.477 1.818 ( -4.332 -4.668 4.190) 7.623 1.972 ( -14.824 -7.477 -1.517) 16.672 2.196 ( -4.930 9.606 -12.238) 16.320 2.659 ( -0.094 -1.257 7.283) 7.391 2.947 ( -2.444 6.710 1.555) 7.309 3.019 ( -8.253 1.267 5.188) 9.830 3.308 ( -8.331 -3.874 -1.655) 9.336 3.591 ( -2.838 -3.975 -1.977) 5.269 5.697 ( 8.382 2.743 0.501) 8.834 5.801 ( 6.479 -1.641 0.328) 6.692 6.019 ( 5.923 1.611 -0.752) 6.184 6.536 ( 1.354 0.804 -0.364) 1.616 7.163 ( -0.990 4.135 0.198) 4.257 7.571 ( 3.068 -5.554 4.452) 7.751 ======================= Grid point 355 (78/100) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( -0.973 11.163 1.123) 11.262 1.870 ( 4.742 2.448 0.707) 5.383 2.115 ( -1.752 13.028 -2.635) 13.406 2.399 ( 10.819 -0.269 -9.280) 14.257 2.641 ( -1.102 1.418 5.186) 5.488 3.029 ( 4.715 -3.108 -3.346) 6.564 3.083 ( -1.818 0.468 1.002) 2.128 3.446 ( 4.624 7.653 2.103) 9.185 3.605 ( -0.840 3.006 0.560) 3.171 5.595 ( -2.252 -4.221 0.206) 4.789 5.691 ( -2.544 -4.365 0.248) 5.058 5.924 ( -2.656 -4.617 -0.486) 5.349 6.536 ( 0.446 0.300 -0.685) 0.871 7.196 ( 0.386 -0.223 0.805) 0.920 7.465 ( -2.897 -3.761 4.335) 6.428 ======================= Grid point 356 (79/100) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( -4.497 9.796 3.132) 11.225 2.036 ( 8.634 2.674 1.114) 9.107 2.163 ( -3.329 4.264 -1.137) 5.528 2.472 ( -3.281 3.182 -0.717) 4.626 2.730 ( 8.059 2.863 -5.537) 10.189 2.941 ( -6.217 -6.562 -6.484) 11.125 3.106 ( 1.150 1.534 0.993) 2.159 3.579 ( 3.926 2.423 3.036) 5.523 3.611 ( -0.683 0.266 2.231) 2.348 5.536 ( -1.933 0.037 -0.063) 1.934 5.629 ( 0.493 -4.025 0.066) 4.055 5.854 ( -0.729 -2.579 -0.176) 2.686 6.548 ( -0.370 1.561 -0.883) 1.831 7.181 ( -3.033 3.214 1.722) 4.743 7.411 ( 3.191 -7.603 3.586) 8.992 ======================= Grid point 357 (80/100) ======================= q-point: (-0.58 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( -4.989 8.010 0.700) 9.463 2.052 ( -5.727 -6.884 3.320) 9.551 2.198 ( 3.978 1.937 0.584) 4.463 2.431 ( -7.560 7.611 -4.950) 11.815 2.735 ( -6.187 -6.028 -2.006) 8.868 2.915 ( 6.170 3.961 -7.264) 10.321 3.111 ( -1.187 -0.286 1.081) 1.631 3.565 ( -4.077 -0.826 3.018) 5.139 3.633 ( 1.206 -1.233 1.843) 2.524 5.535 ( 0.809 1.750 -0.025) 1.928 5.630 ( 3.249 -2.430 0.059) 4.058 5.854 ( 2.597 -0.657 -0.172) 2.685 6.547 ( -1.330 1.194 -0.847) 1.978 7.179 ( -1.470 4.280 1.817) 4.876 7.414 ( 5.313 -6.677 3.461) 9.208 ======================= Grid point 368 (81/100) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( 0.000 -0.000 3.960) 3.960 2.098 ( -2.491 -4.981 2.762) 6.216 2.098 ( 2.491 4.981 2.762) 6.216 2.577 ( 0.000 -0.000 -3.860) 3.860 2.797 ( -2.456 -4.912 -7.989) 9.694 2.797 ( 2.456 4.912 -7.989) 9.694 3.130 ( -0.000 -0.000 1.331) 1.331 3.606 ( -0.431 -0.863 3.179) 3.322 3.606 ( 0.431 0.863 3.179) 3.322 5.562 ( -1.110 -2.219 -0.194) 2.489 5.562 ( 1.110 2.219 -0.194) 2.489 5.826 ( -0.000 -0.000 0.000) 0.000 6.568 ( -0.000 -0.000 -0.973) 0.973 7.271 ( -2.615 -5.230 2.730) 6.453 7.271 ( 2.615 5.230 2.730) 6.453 ======================= Grid point 471 (82/100) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 0.000 0.000 0.000) 0.000 1.219 ( 0.000 -0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 -0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 -0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 -0.000 0.000) 0.000 3.946 ( 0.000 0.000 0.000) 0.000 6.267 ( 0.000 0.000 0.000) 0.000 6.267 ( 0.000 -0.000 0.000) 0.000 6.448 ( 0.000 -0.000 0.000) 0.000 6.701 ( 0.000 0.000 0.000) 0.000 6.701 ( 0.000 -0.000 0.000) 0.000 7.640 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 473 (83/100) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 1.238 0.715 -8.426) 8.546 1.235 ( 1.542 0.890 9.526) 9.691 1.670 ( 2.892 1.670 8.954) 9.557 1.685 ( 4.981 2.876 -8.031) 9.878 2.176 ( 6.696 3.866 -2.198) 8.038 2.517 ( 5.389 3.111 0.743) 6.267 2.629 ( 0.271 0.157 0.276) 0.418 2.706 ( 6.235 3.600 -0.488) 7.216 3.818 ( -8.957 -5.171 -0.048) 10.343 6.211 ( -3.702 -2.137 0.293) 4.284 6.246 ( -1.776 -1.025 -0.641) 2.149 6.597 ( 0.581 0.335 0.577) 0.884 6.631 ( 3.447 1.990 -1.304) 4.188 6.692 ( -0.749 -0.433 0.754) 1.148 7.633 ( -0.234 -0.135 0.372) 0.459 ======================= Grid point 475 (84/100) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 4.388 2.534 -5.935) 7.804 1.297 ( 3.648 2.106 12.850) 13.523 1.718 ( 1.205 0.696 12.093) 12.173 1.836 ( 7.611 4.394 -11.016) 14.092 2.405 ( 12.283 7.092 -8.410) 16.489 2.640 ( 0.747 0.432 0.925) 1.265 2.706 ( 10.514 6.070 3.439) 12.618 2.875 ( 7.414 4.280 -1.797) 8.747 3.621 ( -6.890 -3.978 0.310) 7.962 6.104 ( -5.498 -3.175 0.053) 6.349 6.183 ( -3.656 -2.111 -0.750) 4.288 6.389 ( -10.942 -6.318 -0.855) 12.664 6.664 ( -1.750 -1.011 0.864) 2.198 6.868 ( 8.944 5.164 -0.578) 10.344 7.647 ( 1.527 0.882 1.435) 2.273 ======================= Grid point 477 (85/100) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 4.037 2.331 11.897) 12.777 1.423 ( 6.103 3.524 5.607) 9.006 1.750 ( 2.339 1.350 5.466) 6.097 2.030 ( 8.901 5.139 -11.066) 15.103 2.663 ( 1.060 0.612 2.167) 2.489 2.710 ( 13.031 7.524 -11.391) 18.872 2.974 ( 11.324 6.538 4.128) 13.712 3.021 ( 4.798 2.770 -3.656) 6.638 3.516 ( -1.733 -1.001 2.717) 3.374 5.947 ( -8.189 -4.728 -0.334) 9.462 6.078 ( -5.174 -2.987 -0.366) 5.986 6.146 ( -8.937 -5.160 -0.359) 10.326 6.610 ( -2.764 -1.596 0.359) 3.211 7.015 ( 3.885 2.243 -0.983) 4.592 7.698 ( 2.600 1.501 1.771) 3.485 ======================= Grid point 479 (86/100) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 2.597 1.499 8.704) 9.207 1.528 ( 2.391 1.381 12.471) 12.774 1.871 ( 8.229 4.751 0.207) 9.505 2.242 ( 9.058 5.230 -9.920) 14.415 2.683 ( 0.458 0.264 3.866) 3.902 2.944 ( 4.614 2.664 -11.709) 12.864 3.073 ( 1.491 0.861 -5.879) 6.126 3.231 ( 10.598 6.119 4.483) 13.032 3.556 ( 4.657 2.688 4.915) 7.285 5.738 ( -8.909 -5.144 -0.332) 10.293 5.952 ( -5.354 -3.091 0.062) 6.183 5.987 ( -5.149 -2.973 -0.142) 5.947 6.540 ( -3.073 -1.774 -0.197) 3.554 7.064 ( 0.708 0.408 -0.914) 1.226 7.754 ( 1.988 1.148 1.332) 2.654 ======================= Grid point 481 (87/100) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 1.006 0.581 4.535) 4.682 1.553 ( 0.297 0.171 6.790) 6.798 2.082 ( 8.339 4.815 2.823) 10.034 2.436 ( 7.260 4.192 -8.252) 11.763 2.674 ( -1.307 -0.755 5.332) 5.541 2.923 ( -3.486 -2.012 -10.172) 10.939 3.115 ( 1.150 0.664 0.225) 1.347 3.478 ( 9.750 5.629 -0.024) 11.258 3.662 ( 2.889 1.668 3.557) 4.876 5.566 ( -5.368 -3.099 -0.186) 6.201 5.845 ( -3.485 -2.012 0.179) 4.028 5.895 ( -2.771 -1.600 -0.154) 3.203 6.478 ( -2.078 -1.200 -0.317) 2.420 7.065 ( -0.346 -0.200 -0.525) 0.660 7.788 ( 0.901 0.520 0.682) 1.244 ======================= Grid point 483 (88/100) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 0.000 0.000 0.000) 0.000 1.555 ( 0.000 0.000 0.000) 0.000 2.192 ( -0.000 -0.000 0.000) 0.000 2.545 ( -0.000 -0.000 0.000) 0.000 2.638 ( 0.000 0.000 -0.000) 0.000 2.869 ( 0.000 0.000 0.000) 0.000 3.125 ( 0.000 0.000 0.000) 0.000 3.636 ( -0.000 -0.000 0.000) 0.000 3.661 ( 0.000 0.000 -0.000) 0.000 5.502 ( 0.000 0.000 0.000) 0.000 5.803 ( 0.000 0.000 0.000) 0.000 5.861 ( 0.000 0.000 0.000) 0.000 6.452 ( 0.000 0.000 0.000) 0.000 7.059 ( 0.000 0.000 0.000) 0.000 7.798 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 499 (89/100) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 1.015 1.759 0.000) 2.031 1.310 ( 3.414 5.912 -0.000) 6.827 1.731 ( 1.663 2.880 0.000) 3.325 1.759 ( 2.745 4.755 -0.000) 5.490 2.340 ( 6.998 12.121 0.000) 13.997 2.616 ( 2.246 3.890 0.000) 4.491 2.667 ( 3.516 6.090 0.000) 7.033 2.821 ( 4.062 7.035 0.000) 8.123 3.667 ( -4.612 -7.988 0.000) 9.224 6.137 ( -2.816 -4.878 0.000) 5.633 6.206 ( -1.861 -3.223 0.000) 3.722 6.454 ( -6.159 -10.669 0.000) 12.319 6.652 ( -0.705 -1.222 0.000) 1.411 6.835 ( 6.228 10.788 0.000) 12.457 7.633 ( 0.197 0.341 0.000) 0.394 ======================= Grid point 501 (90/100) ======================= q-point: ( 0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 4.347 3.161 4.040) 6.724 1.456 ( 3.311 10.228 2.837) 11.119 1.757 ( -1.049 2.962 10.077) 10.555 1.900 ( 8.976 2.305 -11.200) 14.536 2.626 ( 8.338 13.029 -7.044) 16.997 2.661 ( 2.206 2.748 1.934) 4.020 2.869 ( 8.505 9.071 3.053) 12.804 2.962 ( 5.017 3.962 -2.014) 6.702 3.538 ( -2.967 -3.634 0.843) 4.766 6.018 ( -5.270 -5.058 -0.095) 7.305 6.100 ( -4.432 -7.309 -0.305) 8.553 6.236 ( -6.944 -6.940 -0.289) 9.821 6.618 ( -0.969 -2.558 0.247) 2.746 7.015 ( 2.959 7.699 -0.495) 8.263 7.653 ( 2.090 -0.440 1.016) 2.365 ======================= Grid point 503 (91/100) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 4.073 4.867 7.314) 9.684 1.603 ( -0.568 11.758 10.070) 15.491 1.794 ( 3.779 2.779 2.499) 5.315 2.108 ( 11.215 3.026 -11.014) 16.008 2.686 ( 0.405 1.735 2.277) 2.891 2.908 ( 5.810 10.077 -9.223) 14.845 3.054 ( 2.309 1.585 -6.278) 6.874 3.112 ( 10.068 6.221 5.890) 13.220 3.510 ( 2.235 0.649 3.620) 4.303 5.834 ( -8.548 -6.327 -0.313) 10.639 5.950 ( -2.864 -7.855 -0.018) 8.361 6.080 ( -6.204 -2.675 -0.132) 6.758 6.568 ( -2.007 -2.161 -0.083) 2.950 7.091 ( -0.865 4.386 -0.777) 4.537 7.692 ( 3.672 -2.235 1.263) 4.480 ======================= Grid point 505 (92/100) ======================= q-point: ( 0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( 0.808 5.897 3.940) 7.138 1.648 ( -5.313 9.255 11.115) 15.409 1.967 ( 9.829 4.538 1.453) 10.923 2.332 ( 9.813 3.903 -9.320) 14.085 2.697 ( -0.952 1.133 4.252) 4.502 2.966 ( -3.057 -0.781 -10.338) 10.809 3.098 ( 1.427 1.197 -1.251) 2.243 3.363 ( 10.396 7.014 1.372) 12.616 3.608 ( 5.163 2.184 3.855) 6.803 5.637 ( -6.926 -4.585 -0.218) 8.309 5.839 ( -1.782 -6.011 0.056) 6.270 5.959 ( -4.921 -1.623 -0.058) 5.182 6.511 ( -2.492 -0.874 -0.332) 2.662 7.092 ( -2.087 1.985 -0.602) 2.942 7.728 ( 3.717 -3.733 0.873) 5.340 ======================= Grid point 507 (93/100) ======================= q-point: ( 0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( -1.225 6.131 -0.877) 6.313 1.633 ( -6.206 8.396 5.903) 11.994 2.154 ( 5.613 2.257 2.167) 6.426 2.501 ( 5.220 1.605 -6.031) 8.136 2.676 ( -2.331 1.420 4.552) 5.308 2.883 ( -2.788 -1.974 -5.471) 6.450 3.118 ( 0.560 -0.314 0.480) 0.801 3.578 ( 6.858 3.980 -1.066) 8.001 3.670 ( 0.194 -0.733 2.443) 2.558 5.519 ( -2.733 -1.498 -0.102) 3.119 5.773 ( 0.236 -3.984 0.045) 3.991 5.886 ( -2.046 -0.329 -0.037) 2.073 6.472 ( -1.649 0.713 -0.182) 1.806 7.075 ( -1.352 1.125 -0.214) 1.772 7.745 ( 3.138 -4.589 0.301) 5.568 ======================= Grid point 525 (94/100) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 4.451 7.710 0.000) 8.903 1.673 ( 5.829 10.096 0.000) 11.658 1.827 ( 1.957 3.390 0.000) 3.914 1.968 ( 3.427 5.936 -0.000) 6.854 2.694 ( 1.091 1.889 0.000) 2.182 2.926 ( 7.235 12.531 0.000) 14.470 3.036 ( 3.845 6.659 0.000) 7.690 3.038 ( 2.869 4.970 -0.000) 5.739 3.494 ( -0.059 -0.103 0.000) 0.118 5.901 ( -5.938 -10.285 0.000) 11.876 5.911 ( -3.394 -5.878 0.000) 6.788 6.123 ( -3.057 -5.294 0.000) 6.113 6.571 ( -1.212 -2.100 0.000) 2.425 7.137 ( 2.264 3.922 0.000) 4.529 7.633 ( -0.690 -1.195 0.000) 1.379 ======================= Grid point 527 (95/100) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 2.738 9.984 2.188) 10.581 1.852 ( 6.955 3.804 -0.131) 7.929 1.874 ( -5.304 13.510 10.456) 17.888 2.165 ( 12.472 2.810 -9.411) 15.875 2.723 ( -0.117 1.485 1.725) 2.280 3.004 ( -1.504 -0.268 -4.487) 4.740 3.100 ( 0.021 1.499 -1.515) 2.132 3.269 ( 9.517 10.067 1.313) 13.916 3.548 ( 3.896 2.916 1.975) 5.252 5.704 ( -6.406 -6.178 -0.113) 8.900 5.805 ( -1.834 -6.344 0.016) 6.603 6.010 ( -4.080 -4.280 -0.022) 5.913 6.534 ( -1.181 -1.022 -0.168) 1.571 7.169 ( -2.358 3.022 -0.335) 3.848 7.615 ( 2.333 -4.976 0.513) 5.520 ======================= Grid point 529 (96/100) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( -1.795 9.904 -0.191) 10.067 1.879 ( -7.404 12.678 7.410) 16.446 2.052 ( 8.591 4.057 2.238) 9.761 2.395 ( 9.387 2.116 -7.771) 12.369 2.718 ( -0.940 0.423 3.867) 4.002 2.926 ( -4.633 -3.047 -5.869) 8.074 3.107 ( 0.323 0.062 0.669) 0.746 3.502 ( 7.206 6.316 -0.508) 9.596 3.639 ( 2.962 0.866 2.109) 3.738 5.563 ( -4.406 -2.621 -0.131) 5.129 5.726 ( -0.293 -5.178 0.014) 5.186 5.911 ( -2.619 -3.002 -0.010) 3.984 6.511 ( -1.404 0.830 -0.219) 1.646 7.138 ( -3.626 2.546 -0.225) 4.436 7.613 ( 4.289 -7.295 0.374) 8.471 ======================= Grid point 531 (97/100) ======================= q-point: ( 0.42 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( -4.744 8.217 0.000) 9.488 1.876 ( -8.104 14.037 0.000) 16.209 2.167 ( 0.685 -1.187 0.000) 1.371 2.486 ( 1.484 -2.570 0.000) 2.967 2.729 ( -1.439 2.492 0.000) 2.878 2.839 ( 1.311 -2.270 0.000) 2.621 3.112 ( -0.030 0.052 0.000) 0.060 3.624 ( 0.017 -0.030 0.000) 0.035 3.648 ( 0.325 -0.564 0.000) 0.651 5.509 ( -0.306 0.531 0.000) 0.613 5.697 ( 2.075 -3.595 0.000) 4.151 5.871 ( 0.614 -1.064 0.000) 1.228 6.502 ( -1.166 2.020 0.000) 2.333 7.116 ( -1.818 3.149 0.000) 3.636 7.614 ( 4.621 -8.004 0.000) 9.242 ======================= Grid point 553 (98/100) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 5.697 9.867 0.000) 11.394 1.921 ( 2.504 4.338 0.000) 5.009 2.122 ( 4.173 7.228 -0.000) 8.346 2.251 ( 4.637 8.032 0.000) 9.274 2.725 ( -0.863 -1.496 0.000) 1.727 2.958 ( -2.486 -4.307 -0.000) 4.973 3.106 ( 0.153 0.265 0.000) 0.306 3.469 ( 5.055 8.755 0.000) 10.109 3.611 ( 1.648 2.855 0.000) 3.297 5.597 ( -2.467 -4.273 0.000) 4.933 5.694 ( -2.604 -4.511 0.000) 5.209 5.918 ( -2.540 -4.400 0.000) 5.080 6.528 ( 0.167 0.289 0.000) 0.334 7.206 ( 0.340 0.589 0.000) 0.680 7.513 ( -2.610 -4.521 0.000) 5.220 ======================= Grid point 555 (99/100) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( -4.278 10.660 -0.820) 11.516 2.066 ( 6.691 3.977 1.618) 7.950 2.161 ( -4.819 5.589 2.174) 7.693 2.430 ( 4.501 3.137 -3.463) 6.488 2.707 ( 3.225 -1.061 2.179) 4.034 2.833 ( -4.936 -6.481 -1.787) 8.341 3.123 ( 0.107 1.552 0.174) 1.566 3.603 ( 2.990 3.427 -0.545) 4.581 3.644 ( 0.200 -0.150 0.748) 0.789 5.535 ( -1.954 -0.060 -0.044) 1.955 5.631 ( 0.551 -4.252 0.010) 4.287 5.852 ( -0.695 -2.422 0.003) 2.520 6.538 ( -0.383 1.545 -0.044) 1.593 7.200 ( -2.921 3.874 -0.041) 4.852 7.452 ( 3.028 -8.155 0.074) 8.699 ======================= Grid point 579 (100/100) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 6.61e-05 6.61e-05 6.24e-05 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.061 ( -0.000 0.000 0.000) 0.000 2.135 ( -2.537 -5.073 0.000) 5.672 2.135 ( 2.537 5.073 0.000) 5.672 2.531 ( -0.000 -0.000 0.000) 0.000 2.705 ( -1.205 -2.409 0.000) 2.694 2.705 ( 1.205 2.409 0.000) 2.694 3.145 ( -0.000 -0.000 0.000) 0.000 3.639 ( -0.198 -0.395 0.000) 0.442 3.639 ( 0.198 0.395 0.000) 0.442 5.560 ( -1.124 -2.248 0.000) 2.513 5.560 ( 1.124 2.248 0.000) 2.513 5.826 ( -0.000 -0.000 0.000) 0.000 6.557 ( -0.000 -0.000 0.000) 0.000 7.302 ( -2.834 -5.668 0.000) 6.337 7.302 ( 2.834 5.668 0.000) 6.337 =================== 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 3/12960 10.0 931.479 931.479 989.236 0.000 -0.000 -0.000 3/12960 20.0 166.305 166.305 170.562 -0.000 -0.000 -0.000 3/12960 30.0 84.862 84.862 84.962 0.000 -0.000 -0.000 3/12960 40.0 59.391 59.391 59.568 0.000 -0.000 -0.000 3/12960 50.0 45.762 45.762 45.787 0.000 -0.000 -0.000 3/12960 60.0 36.963 36.963 36.803 0.000 -0.000 -0.000 3/12960 70.0 30.846 30.846 30.557 0.000 -0.000 -0.000 3/12960 80.0 26.401 26.401 26.032 0.000 -0.000 -0.000 3/12960 90.0 23.053 23.053 22.639 0.000 -0.000 -0.000 3/12960 100.0 20.455 20.455 20.019 0.000 -0.000 -0.000 3/12960 110.0 18.388 18.388 17.942 0.000 -0.000 -0.000 3/12960 120.0 16.706 16.706 16.260 0.000 -0.000 -0.000 3/12960 130.0 15.313 15.313 14.870 0.000 -0.000 -0.000 3/12960 140.0 14.139 14.139 13.704 0.000 -0.000 -0.000 3/12960 150.0 13.137 13.137 12.711 0.000 -0.000 -0.000 3/12960 160.0 12.271 12.271 11.855 0.000 -0.000 -0.000 3/12960 170.0 11.515 11.515 11.110 0.000 -0.000 -0.000 3/12960 180.0 10.849 10.849 10.455 0.000 -0.000 -0.000 3/12960 190.0 10.258 10.258 9.875 0.000 -0.000 -0.000 3/12960 200.0 9.730 9.730 9.358 0.000 -0.000 -0.000 3/12960 210.0 9.255 9.255 8.893 0.000 -0.000 -0.000 3/12960 220.0 8.825 8.825 8.473 0.000 -0.000 -0.000 3/12960 230.0 8.434 8.434 8.092 0.000 -0.000 -0.000 3/12960 240.0 8.077 8.077 7.744 0.000 -0.000 -0.000 3/12960 250.0 7.749 7.749 7.426 0.000 -0.000 -0.000 3/12960 260.0 7.448 7.448 7.133 0.000 -0.000 -0.000 3/12960 270.0 7.169 7.169 6.863 0.000 -0.000 -0.000 3/12960 280.0 6.911 6.911 6.612 0.000 -0.000 -0.000 3/12960 290.0 6.671 6.671 6.380 0.000 -0.000 -0.000 3/12960 300.0 6.448 6.448 6.164 0.000 -0.000 -0.000 3/12960 310.0 6.239 6.239 5.962 0.000 -0.000 -0.000 3/12960 320.0 6.044 6.044 5.773 0.000 -0.000 -0.000 3/12960 330.0 5.860 5.860 5.596 0.000 -0.000 -0.000 3/12960 340.0 5.688 5.688 5.430 0.000 -0.000 -0.000 3/12960 350.0 5.525 5.525 5.273 0.000 -0.000 -0.000 3/12960 360.0 5.372 5.372 5.125 0.000 -0.000 -0.000 3/12960 370.0 5.227 5.227 4.985 0.000 -0.000 -0.000 3/12960 380.0 5.090 5.090 4.853 0.000 -0.000 -0.000 3/12960 390.0 4.959 4.959 4.728 0.000 -0.000 -0.000 3/12960 400.0 4.836 4.836 4.609 0.000 -0.000 -0.000 3/12960 410.0 4.718 4.718 4.496 0.000 -0.000 -0.000 3/12960 420.0 4.606 4.606 4.388 0.000 -0.000 -0.000 3/12960 430.0 4.500 4.500 4.286 0.000 -0.000 -0.000 3/12960 440.0 4.398 4.398 4.188 0.000 -0.000 -0.000 3/12960 450.0 4.301 4.301 4.095 0.000 -0.000 -0.000 3/12960 460.0 4.208 4.208 4.006 0.000 -0.000 -0.000 3/12960 470.0 4.118 4.118 3.920 0.000 -0.000 -0.000 3/12960 480.0 4.033 4.033 3.838 0.000 -0.000 -0.000 3/12960 490.0 3.951 3.951 3.760 0.000 -0.000 -0.000 3/12960 500.0 3.873 3.873 3.684 0.000 -0.000 -0.000 3/12960 510.0 3.797 3.797 3.612 0.000 -0.000 -0.000 3/12960 520.0 3.725 3.725 3.543 0.000 -0.000 -0.000 3/12960 530.0 3.655 3.655 3.476 0.000 -0.000 -0.000 3/12960 540.0 3.587 3.587 3.411 0.000 -0.000 -0.000 3/12960 550.0 3.523 3.523 3.349 0.000 -0.000 -0.000 3/12960 560.0 3.460 3.460 3.290 0.000 -0.000 -0.000 3/12960 570.0 3.400 3.400 3.232 0.000 -0.000 -0.000 3/12960 580.0 3.342 3.342 3.176 0.000 -0.000 -0.000 3/12960 590.0 3.285 3.285 3.122 0.000 -0.000 -0.000 3/12960 600.0 3.231 3.231 3.070 0.000 -0.000 -0.000 3/12960 610.0 3.178 3.178 3.020 0.000 -0.000 -0.000 3/12960 620.0 3.127 3.127 2.971 0.000 -0.000 -0.000 3/12960 630.0 3.078 3.078 2.924 0.000 -0.000 -0.000 3/12960 640.0 3.030 3.030 2.879 0.000 -0.000 -0.000 3/12960 650.0 2.984 2.984 2.834 0.000 -0.000 -0.000 3/12960 660.0 2.939 2.939 2.792 0.000 -0.000 -0.000 3/12960 670.0 2.896 2.896 2.750 0.000 -0.000 -0.000 3/12960 680.0 2.853 2.853 2.710 0.000 -0.000 -0.000 3/12960 690.0 2.812 2.812 2.670 0.000 -0.000 -0.000 3/12960 700.0 2.772 2.772 2.632 0.000 -0.000 -0.000 3/12960 710.0 2.734 2.734 2.595 0.000 -0.000 -0.000 3/12960 720.0 2.696 2.696 2.559 0.000 -0.000 -0.000 3/12960 730.0 2.659 2.659 2.524 0.000 -0.000 -0.000 3/12960 740.0 2.623 2.623 2.490 0.000 -0.000 -0.000 3/12960 750.0 2.589 2.589 2.457 0.000 -0.000 -0.000 3/12960 760.0 2.555 2.555 2.425 0.000 -0.000 -0.000 3/12960 770.0 2.522 2.522 2.394 0.000 -0.000 -0.000 3/12960 780.0 2.490 2.490 2.363 0.000 -0.000 -0.000 3/12960 790.0 2.459 2.459 2.333 0.000 -0.000 -0.000 3/12960 800.0 2.428 2.428 2.304 0.000 -0.000 -0.000 3/12960 810.0 2.398 2.398 2.276 0.000 -0.000 -0.000 3/12960 820.0 2.369 2.369 2.248 0.000 -0.000 -0.000 3/12960 830.0 2.341 2.341 2.221 0.000 -0.000 -0.000 3/12960 840.0 2.313 2.313 2.195 0.000 -0.000 -0.000 3/12960 850.0 2.286 2.286 2.169 0.000 -0.000 -0.000 3/12960 860.0 2.260 2.260 2.144 0.000 -0.000 -0.000 3/12960 870.0 2.234 2.234 2.119 0.000 -0.000 -0.000 3/12960 880.0 2.209 2.209 2.095 0.000 -0.000 -0.000 3/12960 890.0 2.184 2.184 2.072 0.000 -0.000 -0.000 3/12960 900.0 2.160 2.160 2.049 0.000 -0.000 -0.000 3/12960 910.0 2.136 2.136 2.026 0.000 -0.000 -0.000 3/12960 920.0 2.113 2.113 2.004 0.000 -0.000 -0.000 3/12960 930.0 2.091 2.091 1.983 0.000 -0.000 -0.000 3/12960 940.0 2.069 2.069 1.962 0.000 -0.000 -0.000 3/12960 950.0 2.047 2.047 1.941 0.000 -0.000 -0.000 3/12960 960.0 2.026 2.026 1.921 0.000 -0.000 -0.000 3/12960 970.0 2.005 2.005 1.901 0.000 -0.000 -0.000 3/12960 980.0 1.985 1.985 1.882 0.000 -0.000 -0.000 3/12960 990.0 1.965 1.965 1.863 0.000 -0.000 -0.000 3/12960 1000.0 1.945 1.945 1.844 0.000 -0.000 -0.000 3/12960 Thermal conductivity related properties were written into "kappa-m12126.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:24:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|