----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:54:19]------------------------- 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: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.379009794999999 5.379009794999999 b 5.379009794999999 0.000000000000000 5.379009794999999 c 5.379009794999999 5.379009794999999 0.000000000000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 *3 S 0.85306872964762 0.38231042345079 0.38231042345079 32.065 4 S 0.86768957654921 0.86768957654921 0.86768957654921 32.065 5 S 0.39693127035238 0.86768957654921 0.86768957654921 32.065 6 S 0.38231042345079 0.38231042345079 0.85306872964762 32.065 7 S 0.38231042345079 0.38231042345079 0.38231042345079 32.065 8 S 0.86768957654921 0.39693127035238 0.86768957654921 32.065 9 S 0.86768957654921 0.86768957654921 0.39693127035238 32.065 10 S 0.38231042345079 0.85306872964762 0.38231042345079 32.065 *11 In 0.62500000000000 0.62500000000000 0.62500000000000 114.818 12 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 13 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 14 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.758019589999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.758019589999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.758019589999998 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 2 3 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 4 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 2 5 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 2 7 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 2 *9 S 0.88231042345079 0.11768957654921 0.61768957654921 32.065 > 3 10 S 0.36768957654921 0.36768957654921 0.86768957654921 32.065 > 4 11 S 0.36768957654921 0.13231042345079 0.63231042345079 32.065 > 5 12 S 0.61768957654921 0.11768957654921 0.88231042345079 32.065 > 6 13 S 0.38231042345079 0.88231042345079 0.88231042345079 32.065 > 7 14 S 0.13231042345079 0.36768957654921 0.63231042345079 32.065 > 8 15 S 0.13231042345079 0.13231042345079 0.86768957654921 32.065 > 9 16 S 0.11768957654921 0.88231042345079 0.61768957654921 32.065 > 10 17 S 0.88231042345079 0.61768957654921 0.11768957654921 32.065 > 3 18 S 0.36768957654921 0.86768957654921 0.36768957654921 32.065 > 4 19 S 0.36768957654921 0.63231042345079 0.13231042345079 32.065 > 5 20 S 0.61768957654921 0.61768957654921 0.38231042345079 32.065 > 6 21 S 0.38231042345079 0.38231042345079 0.38231042345079 32.065 > 7 22 S 0.13231042345079 0.86768957654921 0.13231042345079 32.065 > 8 23 S 0.13231042345079 0.63231042345079 0.36768957654921 32.065 > 9 24 S 0.11768957654921 0.38231042345079 0.11768957654921 32.065 > 10 25 S 0.38231042345079 0.11768957654921 0.11768957654921 32.065 > 3 26 S 0.86768957654921 0.36768957654921 0.36768957654921 32.065 > 4 27 S 0.86768957654921 0.13231042345079 0.13231042345079 32.065 > 5 28 S 0.11768957654921 0.11768957654921 0.38231042345079 32.065 > 6 29 S 0.88231042345079 0.88231042345079 0.38231042345079 32.065 > 7 30 S 0.63231042345079 0.36768957654921 0.13231042345079 32.065 > 8 31 S 0.63231042345079 0.13231042345079 0.36768957654921 32.065 > 9 32 S 0.61768957654921 0.88231042345079 0.11768957654921 32.065 > 10 33 S 0.38231042345079 0.61768957654921 0.61768957654921 32.065 > 3 34 S 0.86768957654921 0.86768957654921 0.86768957654921 32.065 > 4 35 S 0.86768957654921 0.63231042345079 0.63231042345079 32.065 > 5 36 S 0.11768957654921 0.61768957654921 0.88231042345079 32.065 > 6 37 S 0.88231042345079 0.38231042345079 0.88231042345079 32.065 > 7 38 S 0.63231042345079 0.86768957654921 0.63231042345079 32.065 > 8 39 S 0.63231042345079 0.63231042345079 0.86768957654921 32.065 > 9 40 S 0.61768957654921 0.38231042345079 0.61768957654921 32.065 > 10 *41 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 > 11 42 In 0.87500000000000 0.87500000000000 0.62500000000000 114.818 > 12 43 In 0.37500000000000 0.12500000000000 0.87500000000000 114.818 > 13 44 In 0.62500000000000 0.87500000000000 0.87500000000000 114.818 > 14 45 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 > 11 46 In 0.87500000000000 0.37500000000000 0.12500000000000 114.818 > 12 47 In 0.37500000000000 0.62500000000000 0.37500000000000 114.818 > 13 48 In 0.62500000000000 0.37500000000000 0.37500000000000 114.818 > 14 49 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 > 11 50 In 0.37500000000000 0.87500000000000 0.12500000000000 114.818 > 12 51 In 0.87500000000000 0.12500000000000 0.37500000000000 114.818 > 13 52 In 0.12500000000000 0.87500000000000 0.37500000000000 114.818 > 14 53 In 0.62500000000000 0.62500000000000 0.62500000000000 114.818 > 11 54 In 0.37500000000000 0.37500000000000 0.62500000000000 114.818 > 12 55 In 0.87500000000000 0.62500000000000 0.87500000000000 114.818 > 13 56 In 0.12500000000000 0.37500000000000 0.87500000000000 114.818 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.758019589999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.758019589999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.758019589999998 Atomic positions (fractional): *1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 2 3 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 4 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 2 5 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 2 7 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 2 *9 S 0.88231042345079 0.11768957654921 0.61768957654921 32.065 > 3 10 S 0.36768957654921 0.36768957654921 0.86768957654921 32.065 > 4 11 S 0.36768957654921 0.13231042345079 0.63231042345079 32.065 > 5 12 S 0.61768957654921 0.11768957654921 0.88231042345079 32.065 > 6 13 S 0.38231042345079 0.88231042345079 0.88231042345079 32.065 > 7 14 S 0.13231042345079 0.36768957654921 0.63231042345079 32.065 > 8 15 S 0.13231042345079 0.13231042345079 0.86768957654921 32.065 > 9 16 S 0.11768957654921 0.88231042345079 0.61768957654921 32.065 > 10 17 S 0.88231042345079 0.61768957654921 0.11768957654921 32.065 > 3 18 S 0.36768957654921 0.86768957654921 0.36768957654921 32.065 > 4 19 S 0.36768957654921 0.63231042345079 0.13231042345079 32.065 > 5 20 S 0.61768957654921 0.61768957654921 0.38231042345079 32.065 > 6 21 S 0.38231042345079 0.38231042345079 0.38231042345079 32.065 > 7 22 S 0.13231042345079 0.86768957654921 0.13231042345079 32.065 > 8 23 S 0.13231042345079 0.63231042345079 0.36768957654921 32.065 > 9 24 S 0.11768957654921 0.38231042345079 0.11768957654921 32.065 > 10 25 S 0.38231042345079 0.11768957654921 0.11768957654921 32.065 > 3 26 S 0.86768957654921 0.36768957654921 0.36768957654921 32.065 > 4 27 S 0.86768957654921 0.13231042345079 0.13231042345079 32.065 > 5 28 S 0.11768957654921 0.11768957654921 0.38231042345079 32.065 > 6 29 S 0.88231042345079 0.88231042345079 0.38231042345079 32.065 > 7 30 S 0.63231042345079 0.36768957654921 0.13231042345079 32.065 > 8 31 S 0.63231042345079 0.13231042345079 0.36768957654921 32.065 > 9 32 S 0.61768957654921 0.88231042345079 0.11768957654921 32.065 > 10 33 S 0.38231042345079 0.61768957654921 0.61768957654921 32.065 > 3 34 S 0.86768957654921 0.86768957654921 0.86768957654921 32.065 > 4 35 S 0.86768957654921 0.63231042345079 0.63231042345079 32.065 > 5 36 S 0.11768957654921 0.61768957654921 0.88231042345079 32.065 > 6 37 S 0.88231042345079 0.38231042345079 0.88231042345079 32.065 > 7 38 S 0.63231042345079 0.86768957654921 0.63231042345079 32.065 > 8 39 S 0.63231042345079 0.63231042345079 0.86768957654921 32.065 > 9 40 S 0.61768957654921 0.38231042345079 0.61768957654921 32.065 > 10 *41 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 > 11 42 In 0.87500000000000 0.87500000000000 0.62500000000000 114.818 > 12 43 In 0.37500000000000 0.12500000000000 0.87500000000000 114.818 > 13 44 In 0.62500000000000 0.87500000000000 0.87500000000000 114.818 > 14 45 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 > 11 46 In 0.87500000000000 0.37500000000000 0.12500000000000 114.818 > 12 47 In 0.37500000000000 0.62500000000000 0.37500000000000 114.818 > 13 48 In 0.62500000000000 0.37500000000000 0.37500000000000 114.818 > 14 49 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 > 11 50 In 0.37500000000000 0.87500000000000 0.12500000000000 114.818 > 12 51 In 0.87500000000000 0.12500000000000 0.37500000000000 114.818 > 13 52 In 0.12500000000000 0.87500000000000 0.37500000000000 114.818 > 14 53 In 0.62500000000000 0.62500000000000 0.62500000000000 114.818 > 11 54 In 0.37500000000000 0.37500000000000 0.62500000000000 114.818 > 12 55 In 0.87500000000000 0.62500000000000 0.87500000000000 114.818 > 13 56 In 0.12500000000000 0.37500000000000 0.87500000000000 114.818 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3114275 0.0000000 0.0000000 0.0000000 6.3114275 0.0000000 0.0000000 0.0000000 6.3114275 -------------------------- Born effective charges -------------------------- 1 Mg 2.3445330 0.0000000 0.0000000 0.0000000 2.3445330 -0.0000000 0.0000000 -0.0000000 2.3445330 2 Mg 2.3445330 0.0000000 0.0000000 0.0000000 2.3445330 -0.0000000 0.0000000 -0.0000000 2.3445330 3 S -2.2266444 0.1358604 0.1358604 0.1358604 -2.2266444 -0.1358604 0.1358604 -0.1358604 -2.2266444 4 S -2.2266444 -0.1358604 -0.1358604 -0.1358604 -2.2266444 -0.1358604 -0.1358604 -0.1358604 -2.2266444 5 S -2.2266444 0.1358604 0.1358604 0.1358604 -2.2266444 -0.1358604 0.1358604 -0.1358604 -2.2266444 6 S -2.2266444 -0.1358604 0.1358604 -0.1358604 -2.2266444 0.1358604 0.1358604 0.1358604 -2.2266444 7 S -2.2266444 -0.1358604 -0.1358604 -0.1358604 -2.2266444 -0.1358604 -0.1358604 -0.1358604 -2.2266444 8 S -2.2266444 0.1358604 -0.1358604 0.1358604 -2.2266444 0.1358604 -0.1358604 0.1358604 -2.2266444 9 S -2.2266444 -0.1358604 0.1358604 -0.1358604 -2.2266444 0.1358604 0.1358604 0.1358604 -2.2266444 10 S -2.2266444 0.1358604 -0.1358604 0.1358604 -2.2266444 0.1358604 -0.1358604 0.1358604 -2.2266444 11 In 3.2810223 0.5783007 0.5783007 0.5783007 3.2810223 0.5783007 0.5783007 0.5783007 3.2810223 12 In 3.2810223 0.5783007 -0.5783007 0.5783007 3.2810223 -0.5783007 -0.5783007 -0.5783007 3.2810223 13 In 3.2810223 -0.5783007 0.5783007 -0.5783007 3.2810223 -0.5783007 0.5783007 -0.5783007 3.2810223 14 In 3.2810223 -0.5783007 -0.5783007 -0.5783007 3.2810223 0.5783007 -0.5783007 0.5783007 3.2810223 ---------------------------------------------------------------------------- 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: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.016 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.017 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 168/168 Permutation basis: 4641/4641 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 103 Number of blocks in projector: 103 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 47 Use standard eigh solver. Tree of FC basis block matrices: - (103, 98), data: False |-- (47, 44), data: True |-- (56, 54), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:54:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:54:21]------------------------- 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): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.379009794999999 5.379009794999999 b 5.379009794999999 0.000000000000000 5.379009794999999 c 5.379009794999999 5.379009794999999 0.000000000000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 3 S 0.85306872964762 0.38231042345079 0.38231042345079 32.065 4 S 0.86768957654921 0.86768957654921 0.86768957654921 32.065 5 S 0.39693127035238 0.86768957654921 0.86768957654921 32.065 6 S 0.38231042345079 0.38231042345079 0.85306872964762 32.065 7 S 0.38231042345079 0.38231042345079 0.38231042345079 32.065 8 S 0.86768957654921 0.39693127035238 0.86768957654921 32.065 9 S 0.86768957654921 0.86768957654921 0.39693127035238 32.065 10 S 0.38231042345079 0.85306872964762 0.38231042345079 32.065 11 In 0.62500000000000 0.62500000000000 0.62500000000000 114.818 12 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 13 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 14 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.758019589999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.758019589999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.758019589999998 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 2 3 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 4 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 2 5 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 2 7 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 2 9 S 0.88231042345079 0.11768957654921 0.61768957654921 32.065 > 9 10 S 0.36768957654921 0.36768957654921 0.86768957654921 32.065 > 10 11 S 0.36768957654921 0.13231042345079 0.63231042345079 32.065 > 11 12 S 0.61768957654921 0.11768957654921 0.88231042345079 32.065 > 12 13 S 0.38231042345079 0.88231042345079 0.88231042345079 32.065 > 13 14 S 0.13231042345079 0.36768957654921 0.63231042345079 32.065 > 14 15 S 0.13231042345079 0.13231042345079 0.86768957654921 32.065 > 15 16 S 0.11768957654921 0.88231042345079 0.61768957654921 32.065 > 16 17 S 0.88231042345079 0.61768957654921 0.11768957654921 32.065 > 9 18 S 0.36768957654921 0.86768957654921 0.36768957654921 32.065 > 10 19 S 0.36768957654921 0.63231042345079 0.13231042345079 32.065 > 11 20 S 0.61768957654921 0.61768957654921 0.38231042345079 32.065 > 12 21 S 0.38231042345079 0.38231042345079 0.38231042345079 32.065 > 13 22 S 0.13231042345079 0.86768957654921 0.13231042345079 32.065 > 14 23 S 0.13231042345079 0.63231042345079 0.36768957654921 32.065 > 15 24 S 0.11768957654921 0.38231042345079 0.11768957654921 32.065 > 16 25 S 0.38231042345079 0.11768957654921 0.11768957654921 32.065 > 9 26 S 0.86768957654921 0.36768957654921 0.36768957654921 32.065 > 10 27 S 0.86768957654921 0.13231042345079 0.13231042345079 32.065 > 11 28 S 0.11768957654921 0.11768957654921 0.38231042345079 32.065 > 12 29 S 0.88231042345079 0.88231042345079 0.38231042345079 32.065 > 13 30 S 0.63231042345079 0.36768957654921 0.13231042345079 32.065 > 14 31 S 0.63231042345079 0.13231042345079 0.36768957654921 32.065 > 15 32 S 0.61768957654921 0.88231042345079 0.11768957654921 32.065 > 16 33 S 0.38231042345079 0.61768957654921 0.61768957654921 32.065 > 9 34 S 0.86768957654921 0.86768957654921 0.86768957654921 32.065 > 10 35 S 0.86768957654921 0.63231042345079 0.63231042345079 32.065 > 11 36 S 0.11768957654921 0.61768957654921 0.88231042345079 32.065 > 12 37 S 0.88231042345079 0.38231042345079 0.88231042345079 32.065 > 13 38 S 0.63231042345079 0.86768957654921 0.63231042345079 32.065 > 14 39 S 0.63231042345079 0.63231042345079 0.86768957654921 32.065 > 15 40 S 0.61768957654921 0.38231042345079 0.61768957654921 32.065 > 16 41 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 > 41 42 In 0.87500000000000 0.87500000000000 0.62500000000000 114.818 > 42 43 In 0.37500000000000 0.12500000000000 0.87500000000000 114.818 > 43 44 In 0.62500000000000 0.87500000000000 0.87500000000000 114.818 > 44 45 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 > 41 46 In 0.87500000000000 0.37500000000000 0.12500000000000 114.818 > 42 47 In 0.37500000000000 0.62500000000000 0.37500000000000 114.818 > 43 48 In 0.62500000000000 0.37500000000000 0.37500000000000 114.818 > 44 49 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 > 41 50 In 0.37500000000000 0.87500000000000 0.12500000000000 114.818 > 42 51 In 0.87500000000000 0.12500000000000 0.37500000000000 114.818 > 43 52 In 0.12500000000000 0.87500000000000 0.37500000000000 114.818 > 44 53 In 0.62500000000000 0.62500000000000 0.62500000000000 114.818 > 41 54 In 0.37500000000000 0.37500000000000 0.62500000000000 114.818 > 42 55 In 0.87500000000000 0.62500000000000 0.87500000000000 114.818 > 43 56 In 0.12500000000000 0.37500000000000 0.87500000000000 114.818 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3114275 0.0000000 0.0000000 0.0000000 6.3114275 0.0000000 0.0000000 0.0000000 6.3114275 -------------------------- Born effective charges -------------------------- 1 Mg 2.3445330 0.0000000 0.0000000 0.0000000 2.3445330 -0.0000000 0.0000000 -0.0000000 2.3445330 2 Mg 2.3445330 0.0000000 0.0000000 0.0000000 2.3445330 -0.0000000 0.0000000 -0.0000000 2.3445330 3 S -2.2266444 0.1358604 0.1358604 0.1358604 -2.2266444 -0.1358604 0.1358604 -0.1358604 -2.2266444 4 S -2.2266444 -0.1358604 -0.1358604 -0.1358604 -2.2266444 -0.1358604 -0.1358604 -0.1358604 -2.2266444 5 S -2.2266444 0.1358604 0.1358604 0.1358604 -2.2266444 -0.1358604 0.1358604 -0.1358604 -2.2266444 6 S -2.2266444 -0.1358604 0.1358604 -0.1358604 -2.2266444 0.1358604 0.1358604 0.1358604 -2.2266444 7 S -2.2266444 -0.1358604 -0.1358604 -0.1358604 -2.2266444 -0.1358604 -0.1358604 -0.1358604 -2.2266444 8 S -2.2266444 0.1358604 -0.1358604 0.1358604 -2.2266444 0.1358604 -0.1358604 0.1358604 -2.2266444 9 S -2.2266444 -0.1358604 0.1358604 -0.1358604 -2.2266444 0.1358604 0.1358604 0.1358604 -2.2266444 10 S -2.2266444 0.1358604 -0.1358604 0.1358604 -2.2266444 0.1358604 -0.1358604 0.1358604 -2.2266444 11 In 3.2810223 0.5783007 0.5783007 0.5783007 3.2810223 0.5783007 0.5783007 0.5783007 3.2810223 12 In 3.2810223 0.5783007 -0.5783007 0.5783007 3.2810223 -0.5783007 -0.5783007 -0.5783007 3.2810223 13 In 3.2810223 -0.5783007 0.5783007 -0.5783007 3.2810223 -0.5783007 0.5783007 -0.5783007 3.2810223 14 In 3.2810223 -0.5783007 -0.5783007 -0.5783007 3.2810223 0.5783007 -0.5783007 0.5783007 3.2810223 ---------------------------------------------------------------------------- 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] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000004 (zzz) -0.00000004 (zzz) -0.00000004 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:54:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:54:24]------------------------- 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): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fd-3m (227) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.379009794999999 5.379009794999999 b 5.379009794999999 0.000000000000000 5.379009794999999 c 5.379009794999999 5.379009794999999 0.000000000000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 2 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 3 S 0.85306872964762 0.38231042345079 0.38231042345079 32.065 4 S 0.86768957654921 0.86768957654921 0.86768957654921 32.065 5 S 0.39693127035238 0.86768957654921 0.86768957654921 32.065 6 S 0.38231042345079 0.38231042345079 0.85306872964762 32.065 7 S 0.38231042345079 0.38231042345079 0.38231042345079 32.065 8 S 0.86768957654921 0.39693127035238 0.86768957654921 32.065 9 S 0.86768957654921 0.86768957654921 0.39693127035238 32.065 10 S 0.38231042345079 0.85306872964762 0.38231042345079 32.065 11 In 0.62500000000000 0.62500000000000 0.62500000000000 114.818 12 In 0.62500000000000 0.62500000000000 0.12500000000000 114.818 13 In 0.62500000000000 0.12500000000000 0.62500000000000 114.818 14 In 0.12500000000000 0.62500000000000 0.62500000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.758019589999998 0.000000000000000 0.000000000000000 b 0.000000000000000 10.758019589999998 0.000000000000000 c 0.000000000000000 0.000000000000000 10.758019589999998 Atomic positions (fractional): 1 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 1 2 Mg 0.25000000000000 0.75000000000000 0.75000000000000 24.305 > 2 3 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 4 Mg 0.25000000000000 0.25000000000000 0.25000000000000 24.305 > 2 5 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 1 6 Mg 0.75000000000000 0.75000000000000 0.25000000000000 24.305 > 2 7 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 1 8 Mg 0.75000000000000 0.25000000000000 0.75000000000000 24.305 > 2 9 S 0.88231042345079 0.11768957654921 0.61768957654921 32.065 > 9 10 S 0.36768957654921 0.36768957654921 0.86768957654921 32.065 > 10 11 S 0.36768957654921 0.13231042345079 0.63231042345079 32.065 > 11 12 S 0.61768957654921 0.11768957654921 0.88231042345079 32.065 > 12 13 S 0.38231042345079 0.88231042345079 0.88231042345079 32.065 > 13 14 S 0.13231042345079 0.36768957654921 0.63231042345079 32.065 > 14 15 S 0.13231042345079 0.13231042345079 0.86768957654921 32.065 > 15 16 S 0.11768957654921 0.88231042345079 0.61768957654921 32.065 > 16 17 S 0.88231042345079 0.61768957654921 0.11768957654921 32.065 > 9 18 S 0.36768957654921 0.86768957654921 0.36768957654921 32.065 > 10 19 S 0.36768957654921 0.63231042345079 0.13231042345079 32.065 > 11 20 S 0.61768957654921 0.61768957654921 0.38231042345079 32.065 > 12 21 S 0.38231042345079 0.38231042345079 0.38231042345079 32.065 > 13 22 S 0.13231042345079 0.86768957654921 0.13231042345079 32.065 > 14 23 S 0.13231042345079 0.63231042345079 0.36768957654921 32.065 > 15 24 S 0.11768957654921 0.38231042345079 0.11768957654921 32.065 > 16 25 S 0.38231042345079 0.11768957654921 0.11768957654921 32.065 > 9 26 S 0.86768957654921 0.36768957654921 0.36768957654921 32.065 > 10 27 S 0.86768957654921 0.13231042345079 0.13231042345079 32.065 > 11 28 S 0.11768957654921 0.11768957654921 0.38231042345079 32.065 > 12 29 S 0.88231042345079 0.88231042345079 0.38231042345079 32.065 > 13 30 S 0.63231042345079 0.36768957654921 0.13231042345079 32.065 > 14 31 S 0.63231042345079 0.13231042345079 0.36768957654921 32.065 > 15 32 S 0.61768957654921 0.88231042345079 0.11768957654921 32.065 > 16 33 S 0.38231042345079 0.61768957654921 0.61768957654921 32.065 > 9 34 S 0.86768957654921 0.86768957654921 0.86768957654921 32.065 > 10 35 S 0.86768957654921 0.63231042345079 0.63231042345079 32.065 > 11 36 S 0.11768957654921 0.61768957654921 0.88231042345079 32.065 > 12 37 S 0.88231042345079 0.38231042345079 0.88231042345079 32.065 > 13 38 S 0.63231042345079 0.86768957654921 0.63231042345079 32.065 > 14 39 S 0.63231042345079 0.63231042345079 0.86768957654921 32.065 > 15 40 S 0.61768957654921 0.38231042345079 0.61768957654921 32.065 > 16 41 In 0.12500000000000 0.12500000000000 0.62500000000000 114.818 > 41 42 In 0.87500000000000 0.87500000000000 0.62500000000000 114.818 > 42 43 In 0.37500000000000 0.12500000000000 0.87500000000000 114.818 > 43 44 In 0.62500000000000 0.87500000000000 0.87500000000000 114.818 > 44 45 In 0.12500000000000 0.62500000000000 0.12500000000000 114.818 > 41 46 In 0.87500000000000 0.37500000000000 0.12500000000000 114.818 > 42 47 In 0.37500000000000 0.62500000000000 0.37500000000000 114.818 > 43 48 In 0.62500000000000 0.37500000000000 0.37500000000000 114.818 > 44 49 In 0.62500000000000 0.12500000000000 0.12500000000000 114.818 > 41 50 In 0.37500000000000 0.87500000000000 0.12500000000000 114.818 > 42 51 In 0.87500000000000 0.12500000000000 0.37500000000000 114.818 > 43 52 In 0.12500000000000 0.87500000000000 0.37500000000000 114.818 > 44 53 In 0.62500000000000 0.62500000000000 0.62500000000000 114.818 > 41 54 In 0.37500000000000 0.37500000000000 0.62500000000000 114.818 > 42 55 In 0.87500000000000 0.62500000000000 0.87500000000000 114.818 > 43 56 In 0.12500000000000 0.37500000000000 0.87500000000000 114.818 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.3114275 0.0000000 0.0000000 0.0000000 6.3114275 0.0000000 0.0000000 0.0000000 6.3114275 -------------------------- Born effective charges -------------------------- 1 Mg 2.3445330 0.0000000 0.0000000 0.0000000 2.3445330 -0.0000000 0.0000000 -0.0000000 2.3445330 2 Mg 2.3445330 0.0000000 0.0000000 0.0000000 2.3445330 -0.0000000 0.0000000 -0.0000000 2.3445330 3 S -2.2266444 0.1358604 0.1358604 0.1358604 -2.2266444 -0.1358604 0.1358604 -0.1358604 -2.2266444 4 S -2.2266444 -0.1358604 -0.1358604 -0.1358604 -2.2266444 -0.1358604 -0.1358604 -0.1358604 -2.2266444 5 S -2.2266444 0.1358604 0.1358604 0.1358604 -2.2266444 -0.1358604 0.1358604 -0.1358604 -2.2266444 6 S -2.2266444 -0.1358604 0.1358604 -0.1358604 -2.2266444 0.1358604 0.1358604 0.1358604 -2.2266444 7 S -2.2266444 -0.1358604 -0.1358604 -0.1358604 -2.2266444 -0.1358604 -0.1358604 -0.1358604 -2.2266444 8 S -2.2266444 0.1358604 -0.1358604 0.1358604 -2.2266444 0.1358604 -0.1358604 0.1358604 -2.2266444 9 S -2.2266444 -0.1358604 0.1358604 -0.1358604 -2.2266444 0.1358604 0.1358604 0.1358604 -2.2266444 10 S -2.2266444 0.1358604 -0.1358604 0.1358604 -2.2266444 0.1358604 -0.1358604 0.1358604 -2.2266444 11 In 3.2810223 0.5783007 0.5783007 0.5783007 3.2810223 0.5783007 0.5783007 0.5783007 3.2810223 12 In 3.2810223 0.5783007 -0.5783007 0.5783007 3.2810223 -0.5783007 -0.5783007 -0.5783007 3.2810223 13 In 3.2810223 -0.5783007 0.5783007 -0.5783007 3.2810223 -0.5783007 0.5783007 -0.5783007 3.2810223 14 In 3.2810223 -0.5783007 -0.5783007 -0.5783007 3.2810223 0.5783007 -0.5783007 0.5783007 3.2810223 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (zzz) -0.00000004 (zzz) -0.00000004 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] 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: 0.61, Number of G-points: 307, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 29 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.503 ( 0.000 0.000 0.000) 0.000 1.503 ( 0.000 -0.000 -0.000) 0.000 1.503 ( 0.000 -0.000 0.000) 0.000 2.407 ( -0.000 0.000 -0.000) 0.000 2.407 ( 0.000 -0.000 0.000) 0.000 2.776 ( 0.000 -0.000 0.000) 0.000 2.776 ( 0.000 -0.000 0.000) 0.000 2.776 ( -0.000 0.000 -0.000) 0.000 5.053 ( -0.000 0.000 -0.000) 0.000 5.053 ( -0.000 0.000 -0.000) 0.000 5.053 ( 0.000 0.000 0.000) 0.000 5.160 ( -0.000 0.000 -0.000) 0.000 5.160 ( 0.000 0.000 0.000) 0.000 5.160 ( 0.000 0.000 0.000) 0.000 5.383 ( 0.000 -0.000 0.000) 0.000 5.383 ( -0.000 0.000 0.000) 0.000 5.562 ( -0.000 0.000 -0.000) 0.000 6.292 ( -0.000 0.000 0.000) 0.000 6.292 ( 0.000 0.000 0.000) 0.000 6.292 ( -0.000 0.000 0.000) 0.000 6.752 ( 0.000 -0.000 0.000) 0.000 6.752 ( 0.000 -0.000 -0.000) 0.000 6.752 ( 0.000 0.000 0.000) 0.000 7.097 ( 0.000 0.000 -0.000) 0.000 7.097 ( 0.000 0.000 0.000) 0.000 7.097 ( 0.000 0.000 0.000) 0.000 7.817 ( 0.000 0.000 0.000) 0.000 7.817 ( -0.000 0.000 0.000) 0.000 7.817 ( 0.000 -0.000 -0.000) 0.000 8.071 ( -0.000 0.000 0.000) 0.000 8.071 ( -0.000 0.000 0.000) 0.000 9.710 ( 0.000 -0.000 -0.000) 0.000 9.710 ( 0.000 -0.000 0.000) 0.000 9.710 ( 0.000 0.000 -0.000) 0.000 9.712 ( 0.000 0.000 -0.000) 0.000 9.712 ( -0.000 -0.000 0.000) 0.000 9.712 ( -0.000 0.000 -0.000) 0.000 10.222 ( -0.000 0.000 0.000) 0.000 10.359 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/29) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( -12.063 12.063 12.063) 20.893 0.438 ( -12.063 12.063 12.063) 20.893 1.065 ( -29.707 29.707 29.707) 51.455 1.478 ( 1.358 -1.358 -1.358) 2.351 1.569 ( -3.358 3.358 3.358) 5.817 1.569 ( -3.358 3.358 3.358) 5.817 2.378 ( 1.562 -1.562 -1.562) 2.706 2.378 ( 1.562 -1.562 -1.562) 2.706 2.807 ( -1.725 1.725 1.725) 2.988 2.807 ( -1.725 1.725 1.725) 2.988 2.884 ( -5.826 5.826 5.826) 10.091 4.949 ( 5.602 -5.602 -5.602) 9.702 5.117 ( -3.185 3.185 3.185) 5.516 5.117 ( -3.185 3.185 3.185) 5.516 5.221 ( -2.952 2.952 2.952) 5.113 5.221 ( -2.952 2.952 2.952) 5.113 5.249 ( -4.893 4.893 4.893) 8.476 5.449 ( -4.351 4.351 4.351) 7.536 5.449 ( -4.351 4.351 4.351) 7.536 5.653 ( -4.669 4.669 4.669) 8.087 6.301 ( -0.325 0.325 0.325) 0.563 6.301 ( -0.325 0.325 0.325) 0.563 6.729 ( 1.294 -1.294 -1.294) 2.241 6.781 ( -1.520 1.520 1.520) 2.633 6.781 ( -1.520 1.520 1.520) 2.633 6.844 ( 7.747 -7.747 -7.747) 13.418 7.028 ( 3.534 -3.534 -3.534) 6.121 7.028 ( 3.534 -3.534 -3.534) 6.121 7.733 ( 0.620 -0.620 -0.620) 1.073 7.799 ( 1.308 -1.308 -1.308) 2.266 7.799 ( 1.308 -1.308 -1.308) 2.266 7.863 ( -1.839 1.839 1.839) 3.186 8.067 ( 0.070 -0.070 -0.070) 0.121 8.067 ( 0.070 -0.070 -0.070) 0.121 9.560 ( 6.021 -6.021 -6.021) 10.429 9.700 ( 0.562 -0.562 -0.562) 0.973 9.700 ( 0.562 -0.562 -0.562) 0.973 9.709 ( 0.215 -0.215 -0.215) 0.373 9.709 ( 0.215 -0.215 -0.215) 0.373 10.281 ( 3.698 -3.698 -3.698) 6.406 10.403 ( -7.637 7.637 7.637) 13.228 11.144 ( -3.595 3.595 3.595) 6.226 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -9.732 9.732 9.732) 16.856 0.823 ( -9.732 9.732 9.732) 16.856 1.421 ( 1.720 -1.720 -1.720) 2.978 1.701 ( -3.740 3.740 3.740) 6.478 1.701 ( -3.740 3.740 3.740) 6.478 2.043 ( -26.031 26.031 26.031) 45.088 2.307 ( 2.382 -2.382 -2.382) 4.126 2.307 ( 2.382 -2.382 -2.382) 4.126 2.892 ( -2.995 2.995 2.995) 5.188 2.892 ( -2.995 2.995 2.995) 5.188 3.148 ( -8.588 8.588 8.588) 14.875 4.687 ( 9.111 -9.111 -9.111) 15.781 5.219 ( -1.934 1.934 1.934) 3.349 5.219 ( -1.934 1.934 1.934) 3.349 5.354 ( -5.193 5.193 5.193) 8.995 5.354 ( -5.193 5.193 5.193) 8.995 5.474 ( -7.469 7.469 7.469) 12.937 5.701 ( -9.195 9.195 9.195) 15.927 5.701 ( -9.195 9.195 9.195) 15.927 5.833 ( -4.424 4.424 4.424) 7.663 6.296 ( 0.736 -0.736 -0.736) 1.274 6.296 ( 0.736 -0.736 -0.736) 1.274 6.551 ( 7.300 -7.300 -7.300) 12.644 6.661 ( 2.592 -2.592 -2.592) 4.489 6.792 ( 2.552 -2.552 -2.552) 4.420 6.792 ( 2.552 -2.552 -2.552) 4.420 6.936 ( -0.127 0.127 0.127) 0.220 6.936 ( -0.127 0.127 0.127) 0.220 7.657 ( 4.398 -4.398 -4.398) 7.618 7.713 ( 3.502 -3.502 -3.502) 6.065 7.713 ( 3.502 -3.502 -3.502) 6.065 7.921 ( -1.672 1.672 1.672) 2.897 8.072 ( -0.294 0.294 0.294) 0.509 8.072 ( -0.294 0.294 0.294) 0.509 9.403 ( 2.299 -2.299 -2.299) 3.982 9.674 ( 0.845 -0.845 -0.845) 1.464 9.674 ( 0.845 -0.845 -0.845) 1.464 9.700 ( 0.272 -0.272 -0.272) 0.471 9.700 ( 0.272 -0.272 -0.272) 0.471 10.115 ( 5.415 -5.415 -5.415) 9.380 10.674 ( -7.211 7.211 7.211) 12.490 11.282 ( -3.862 3.862 3.862) 6.689 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( -5.677 5.677 5.677) 9.833 1.097 ( -5.677 5.677 5.677) 9.833 1.370 ( 1.098 -1.098 -1.098) 1.902 1.808 ( -2.293 2.293 2.293) 3.972 1.808 ( -2.293 2.293 2.293) 3.972 2.225 ( 2.120 -2.120 -2.120) 3.671 2.225 ( 2.120 -2.120 -2.120) 3.671 2.853 ( -19.963 19.963 19.963) 34.577 2.994 ( -2.477 2.477 2.477) 4.290 2.994 ( -2.477 2.477 2.477) 4.290 3.418 ( -5.618 5.618 5.618) 9.731 4.344 ( 9.813 -9.813 -9.813) 16.997 5.258 ( -0.576 0.576 0.576) 0.998 5.258 ( -0.576 0.576 0.576) 0.998 5.576 ( -7.132 7.132 7.132) 12.353 5.576 ( -7.132 7.132 7.132) 12.353 5.728 ( -6.389 6.389 6.389) 11.066 5.844 ( 3.687 -3.687 -3.687) 6.385 5.953 ( -2.077 2.077 2.077) 3.598 5.953 ( -2.077 2.077 2.077) 3.598 6.286 ( -1.939 1.939 1.939) 3.358 6.286 ( -1.939 1.939 1.939) 3.358 6.482 ( -3.513 3.513 3.513) 6.084 6.557 ( 3.068 -3.068 -3.068) 5.314 6.698 ( 1.096 -1.096 -1.096) 1.899 6.698 ( 1.096 -1.096 -1.096) 1.899 6.948 ( 1.193 -1.193 -1.193) 2.067 6.948 ( 1.193 -1.193 -1.193) 2.067 7.434 ( 7.466 -7.466 -7.466) 12.931 7.590 ( 2.826 -2.826 -2.826) 4.895 7.590 ( 2.826 -2.826 -2.826) 4.895 7.980 ( -1.496 1.496 1.496) 2.591 8.080 ( -0.090 0.090 0.090) 0.155 8.080 ( -0.090 0.090 0.090) 0.155 9.400 ( -1.605 1.605 1.605) 2.780 9.646 ( 0.645 -0.645 -0.645) 1.117 9.646 ( 0.645 -0.645 -0.645) 1.117 9.692 ( 0.162 -0.162 -0.162) 0.280 9.692 ( 0.162 -0.162 -0.162) 0.280 9.926 ( 4.997 -4.997 -4.997) 8.655 10.878 ( -4.191 4.191 4.191) 7.258 11.391 ( -2.239 2.239 2.239) 3.879 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( -0.000 0.000 0.000) 0.000 1.199 ( -0.000 0.000 0.000) 0.000 1.350 ( -0.000 0.000 0.000) 0.000 1.851 ( -0.000 0.000 0.000) 0.000 1.851 ( -0.000 0.000 0.000) 0.000 2.182 ( -0.000 0.000 0.000) 0.000 2.182 ( -0.000 0.000 0.000) 0.000 3.041 ( -0.000 0.000 0.000) 0.000 3.041 ( -0.000 0.000 0.000) 0.000 3.333 ( 0.000 -0.000 -0.000) 0.000 3.443 ( -0.000 0.000 0.000) 0.000 4.128 ( -0.000 0.000 0.000) 0.000 5.268 ( -0.000 0.000 0.000) 0.000 5.268 ( -0.000 0.000 0.000) 0.000 5.748 ( -0.000 0.000 0.000) 0.000 5.809 ( 0.000 -0.000 -0.000) 0.000 5.809 ( 0.000 -0.000 -0.000) 0.000 5.844 ( -0.000 0.000 0.000) 0.000 5.844 ( -0.000 0.000 0.000) 0.000 5.855 ( -0.000 0.000 0.000) 0.000 6.369 ( -0.000 0.000 0.000) 0.000 6.369 ( -0.000 0.000 0.000) 0.000 6.490 ( -0.000 0.000 0.000) 0.000 6.599 ( -0.000 0.000 0.000) 0.000 6.729 ( -0.000 0.000 0.000) 0.000 6.729 ( -0.000 0.000 0.000) 0.000 6.869 ( -0.000 0.000 0.000) 0.000 6.869 ( -0.000 0.000 0.000) 0.000 7.262 ( -0.000 0.000 0.000) 0.000 7.543 ( -0.000 0.000 0.000) 0.000 7.543 ( -0.000 0.000 0.000) 0.000 8.009 ( -0.000 0.000 0.000) 0.000 8.081 ( -0.000 0.000 0.000) 0.000 8.081 ( -0.000 0.000 0.000) 0.000 9.449 ( -0.000 0.000 0.000) 0.000 9.634 ( -0.000 0.000 0.000) 0.000 9.634 ( -0.000 0.000 0.000) 0.000 9.689 ( -0.000 0.000 0.000) 0.000 9.689 ( -0.000 0.000 0.000) 0.000 9.821 ( -0.000 0.000 0.000) 0.000 10.953 ( -0.000 0.000 0.000) 0.000 11.431 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/29) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( -0.000 0.000 26.607) 26.607 0.647 ( -0.000 0.000 26.607) 26.607 1.081 ( -0.000 0.000 44.674) 44.674 1.542 ( -0.000 0.000 3.104) 3.104 1.542 ( -0.000 0.000 3.104) 3.104 1.573 ( -0.000 0.000 5.691) 5.691 2.362 ( 0.000 -0.000 -2.278) 2.278 2.394 ( 0.000 -0.000 -1.179) 1.179 2.842 ( -0.000 0.000 5.129) 5.129 2.842 ( -0.000 0.000 5.129) 5.129 2.864 ( -0.000 0.000 7.379) 7.379 5.023 ( 0.000 -0.000 -5.394) 5.394 5.041 ( 0.000 -0.000 -1.194) 1.194 5.041 ( 0.000 -0.000 -1.194) 1.194 5.174 ( -0.000 0.000 1.114) 1.114 5.314 ( -0.000 0.000 12.971) 12.971 5.314 ( -0.000 0.000 12.971) 12.971 5.375 ( 0.000 -0.000 -0.674) 0.674 5.569 ( -0.000 0.000 15.209) 15.209 5.724 ( -0.000 0.000 14.743) 14.743 6.327 ( -0.000 0.000 2.587) 2.587 6.327 ( -0.000 0.000 2.587) 2.587 6.743 ( 0.000 -0.000 -0.496) 0.496 6.743 ( 0.000 -0.000 -0.496) 0.496 6.823 ( 0.000 -0.000 -14.148) 14.148 6.827 ( -0.000 0.000 6.296) 6.296 6.973 ( 0.000 -0.000 -9.091) 9.091 6.973 ( 0.000 -0.000 -9.091) 9.091 7.698 ( 0.000 -0.000 -8.800) 8.800 7.778 ( -0.000 0.000 3.260) 3.260 7.876 ( -0.000 0.000 3.637) 3.637 7.876 ( -0.000 0.000 3.637) 3.637 8.039 ( 0.000 -0.000 -2.774) 2.774 8.067 ( 0.000 -0.000 -1.468) 1.468 9.541 ( 0.000 -0.000 -10.048) 10.048 9.683 ( 0.000 -0.000 -2.061) 2.061 9.683 ( 0.000 -0.000 -2.061) 2.061 9.703 ( 0.000 -0.000 -0.949) 0.949 9.703 ( 0.000 -0.000 -0.949) 0.949 10.260 ( 0.000 -0.000 -8.164) 8.164 10.450 ( -0.000 0.000 14.964) 14.964 11.159 ( -0.000 0.000 6.486) 6.486 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 1.552 -1.552 25.620) 25.714 0.963 ( -1.742 1.742 21.930) 22.068 1.511 ( 4.215 -4.215 4.235) 7.312 1.601 ( -4.688 4.688 4.707) 8.131 1.710 ( -2.904 2.904 6.773) 7.921 1.874 ( -18.254 18.254 32.834) 41.767 2.329 ( 1.771 -1.771 0.108) 2.507 2.348 ( 2.212 -2.212 -2.000) 3.714 2.880 ( 0.290 -0.290 5.580) 5.595 2.921 ( -1.150 1.150 5.695) 5.922 3.071 ( -6.605 6.605 9.514) 13.333 4.762 ( 8.116 -8.116 -10.579) 15.610 5.071 ( -3.837 3.837 -2.113) 5.823 5.243 ( -11.471 11.471 0.352) 16.227 5.272 ( -5.704 5.704 2.356) 8.404 5.390 ( -3.270 3.270 2.139) 5.095 5.421 ( 4.803 -4.803 14.059) 15.613 5.566 ( -5.897 5.897 13.241) 15.649 5.789 ( -0.053 0.053 18.860) 18.860 5.915 ( -0.647 0.647 16.670) 16.695 6.336 ( 1.749 -1.749 2.356) 3.416 6.344 ( 1.151 -1.151 1.993) 2.573 6.560 ( 5.065 -5.065 -15.380) 16.966 6.703 ( 2.569 -2.569 -1.384) 3.888 6.750 ( -0.964 0.964 -1.479) 2.011 6.831 ( 2.347 -2.347 -6.410) 7.219 6.894 ( -1.271 1.271 -7.483) 7.696 6.944 ( -1.734 1.734 6.778) 7.208 7.591 ( 0.323 -0.323 -9.263) 9.274 7.789 ( 3.159 -3.159 3.767) 5.843 7.840 ( 4.931 -4.931 0.099) 6.974 7.907 ( -0.169 0.169 1.163) 1.188 8.034 ( -1.840 1.840 -2.041) 3.308 8.046 ( -0.837 0.837 -3.117) 3.334 9.399 ( 1.842 -1.842 -6.552) 7.051 9.655 ( 0.015 -0.015 -2.578) 2.578 9.670 ( -0.949 0.949 -2.794) 3.100 9.686 ( 0.367 -0.367 -0.943) 1.076 9.690 ( -0.027 0.027 -1.067) 1.067 10.137 ( 1.579 -1.579 -9.298) 9.563 10.666 ( -3.150 3.150 13.426) 14.146 11.261 ( -1.977 1.977 5.751) 6.395 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 0.204 -0.204 21.839) 21.841 1.199 ( -0.203 0.203 13.452) 13.455 1.466 ( 4.561 -4.561 6.073) 8.860 1.759 ( -4.796 4.796 3.850) 7.798 1.835 ( -1.086 1.086 6.280) 6.465 2.257 ( 2.820 -2.820 -2.837) 4.895 2.279 ( 3.461 -3.461 1.761) 5.202 2.655 ( -18.646 18.646 23.863) 35.564 2.957 ( -1.460 1.460 4.840) 5.262 3.007 ( -1.219 1.219 3.338) 3.757 3.336 ( -6.833 6.833 6.789) 11.810 4.420 ( 8.756 -8.756 -13.391) 18.239 5.149 ( -4.658 4.658 -2.336) 6.990 5.431 ( 6.253 -6.253 10.691) 13.874 5.446 ( -6.278 6.278 4.658) 10.026 5.553 ( -11.213 11.213 5.524) 16.793 5.580 ( -9.902 9.902 0.900) 14.032 5.860 ( 5.090 -5.090 2.151) 7.513 5.862 ( -6.055 6.055 10.860) 13.830 6.077 ( 3.485 -3.485 6.748) 8.356 6.307 ( 2.930 -2.930 0.104) 4.144 6.347 ( -0.972 0.972 -0.938) 1.664 6.376 ( -0.682 0.682 5.197) 5.285 6.593 ( 3.405 -3.405 -4.472) 6.572 6.728 ( 0.631 -0.631 -0.693) 1.131 6.742 ( 1.328 -1.328 0.199) 1.888 6.850 ( -0.899 0.899 -8.303) 8.400 7.046 ( 1.327 -1.327 6.933) 7.183 7.488 ( 2.089 -2.089 -1.854) 3.488 7.689 ( 6.837 -6.837 1.239) 9.748 7.692 ( 5.770 -5.770 -2.080) 8.421 7.942 ( -1.829 1.829 0.310) 2.605 8.036 ( -1.685 1.685 -3.897) 4.568 8.048 ( -1.404 1.404 -2.540) 3.224 9.346 ( -1.764 1.764 -2.701) 3.677 9.628 ( -0.233 0.233 -2.297) 2.321 9.655 ( -0.624 0.624 -2.776) 2.913 9.670 ( 0.292 -0.292 -0.521) 0.665 9.682 ( -0.220 0.220 -0.748) 0.810 9.982 ( 3.116 -3.116 -7.158) 8.406 10.869 ( -2.468 2.468 9.084) 9.731 11.362 ( -2.155 2.155 2.691) 4.066 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 2.838 -2.838 3.304) 5.199 1.360 ( 3.369 -3.369 18.527) 19.130 1.443 ( 4.394 -4.394 7.624) 9.836 1.892 ( -1.182 1.182 5.757) 5.994 1.893 ( 1.595 -1.595 3.645) 4.287 2.183 ( 0.694 -0.694 -1.266) 1.602 2.214 ( 2.940 -2.940 0.913) 4.257 3.035 ( 0.090 -0.090 -1.270) 1.276 3.039 ( -1.231 1.231 3.087) 3.544 3.228 ( -11.180 11.180 9.141) 18.263 3.471 ( 0.555 -0.555 0.418) 0.889 4.110 ( 3.372 -3.372 -9.319) 10.468 5.227 ( -3.439 3.439 -0.436) 4.883 5.387 ( 6.120 -6.120 7.044) 11.159 5.674 ( -7.575 7.575 4.579) 11.650 5.716 ( 1.259 -1.259 -4.142) 4.508 5.774 ( -5.733 5.733 -1.856) 8.318 5.842 ( -3.389 3.389 5.988) 7.670 5.952 ( 7.414 -7.414 2.346) 10.744 5.995 ( 3.818 -3.818 3.977) 6.707 6.296 ( -3.472 3.472 1.158) 5.044 6.386 ( -1.086 1.086 -6.392) 6.574 6.475 ( -2.346 2.346 2.178) 3.968 6.476 ( 1.606 -1.606 -3.813) 4.438 6.693 ( -1.009 1.009 -14.877) 14.945 6.780 ( -1.329 1.329 5.413) 5.730 6.818 ( -1.697 1.697 11.149) 11.404 6.984 ( 8.635 -8.635 1.776) 12.341 7.446 ( 5.912 -5.912 8.991) 12.278 7.573 ( 2.646 -2.646 -0.541) 3.781 7.595 ( 2.324 -2.324 3.849) 5.061 7.974 ( -1.479 1.479 -2.027) 2.913 8.034 ( -1.991 1.991 -3.546) 4.528 8.044 ( -1.435 1.435 -3.283) 3.860 9.377 ( -2.717 2.717 -3.549) 5.231 9.618 ( -0.740 0.740 -1.240) 1.623 9.640 ( -0.864 0.864 -3.609) 3.811 9.666 ( 0.232 -0.232 1.884) 1.912 9.683 ( -0.353 0.353 -0.265) 0.565 9.860 ( 1.640 -1.640 -1.967) 3.041 10.974 ( 0.289 -0.289 4.138) 4.158 11.414 ( -1.040 1.040 -0.390) 1.522 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 6.710 -6.710 -3.339) 10.059 1.411 ( 9.830 -9.830 15.792) 21.039 1.440 ( 2.967 -2.967 6.966) 8.132 1.838 ( 3.478 -3.478 -1.889) 5.269 1.905 ( 4.578 -4.578 2.763) 7.040 2.202 ( -1.453 1.453 1.683) 2.656 2.208 ( -1.816 1.816 1.242) 2.852 2.979 ( 1.527 -1.527 -4.335) 4.843 3.047 ( 5.967 -5.967 -3.879) 9.288 3.114 ( 12.019 -12.019 -6.174) 18.083 3.444 ( 1.950 -1.950 -4.480) 5.261 4.183 ( -10.486 10.486 3.338) 15.200 5.293 ( -1.333 1.333 1.891) 2.671 5.323 ( 5.302 -5.302 5.026) 9.027 5.669 ( 8.156 -8.156 -0.979) 11.576 5.704 ( 3.919 -3.919 -4.675) 7.251 5.758 ( -2.132 2.132 -1.620) 3.423 5.837 ( 8.009 -8.009 -0.862) 11.360 5.941 ( -4.821 4.821 3.496) 7.662 5.960 ( 2.000 -2.000 -1.881) 3.397 6.257 ( -1.484 1.484 -9.337) 9.570 6.384 ( 1.390 -1.390 0.516) 2.033 6.408 ( 2.946 -2.946 -5.112) 6.595 6.486 ( -5.321 5.321 0.768) 7.564 6.752 ( -5.785 5.785 0.317) 8.187 6.759 ( 8.533 -8.533 0.560) 12.080 6.880 ( -2.210 2.210 1.744) 3.579 6.968 ( -0.394 0.394 8.592) 8.610 7.447 ( 2.100 -2.100 8.262) 8.779 7.546 ( -0.405 0.405 0.241) 0.621 7.659 ( -1.003 1.003 8.925) 9.038 7.959 ( -0.454 0.454 -4.118) 4.168 8.043 ( -1.514 1.514 -2.547) 3.327 8.047 ( -1.655 1.655 -2.339) 3.309 9.361 ( -0.907 0.907 -5.269) 5.423 9.617 ( -0.809 0.809 -2.505) 2.754 9.633 ( -1.175 1.175 -0.087) 1.664 9.683 ( 0.282 -0.282 1.051) 1.124 9.691 ( -0.356 0.356 0.140) 0.523 9.903 ( -3.451 3.451 4.602) 6.709 10.947 ( 3.990 -3.990 -0.072) 5.643 11.400 ( 0.823 -0.823 -2.421) 2.687 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 10.049 -10.049 -5.647) 15.292 1.263 ( 16.399 -16.399 11.293) 25.796 1.467 ( 1.248 -1.248 5.686) 5.953 1.709 ( 3.813 -3.813 -4.846) 7.250 1.784 ( 5.033 -5.033 -2.932) 7.697 2.263 ( -2.171 2.171 1.109) 3.264 2.291 ( -2.637 2.637 2.174) 4.316 2.441 ( 25.713 -25.713 -11.607) 38.171 2.887 ( 2.058 -2.058 -3.334) 4.426 3.016 ( 5.038 -5.038 2.168) 7.447 3.250 ( 7.357 -7.357 -6.641) 12.343 4.510 ( -12.400 12.400 3.511) 17.885 5.245 ( 5.909 -5.909 2.734) 8.793 5.326 ( 1.118 -1.118 3.216) 3.584 5.440 ( 7.458 -7.458 -1.960) 10.727 5.515 ( 7.449 -7.449 -3.245) 11.023 5.585 ( 10.002 -10.002 -3.230) 14.510 5.653 ( 5.049 -5.049 -10.947) 13.071 5.889 ( 2.161 -2.161 -2.046) 3.678 5.959 ( 8.244 -8.244 -0.154) 11.660 6.293 ( 2.108 -2.108 0.252) 2.992 6.337 ( -6.280 6.280 1.613) 9.026 6.369 ( -4.250 4.250 -0.702) 6.051 6.633 ( -3.857 3.857 2.866) 6.162 6.712 ( -2.207 2.207 0.497) 3.161 6.835 ( 0.169 -0.169 5.132) 5.137 6.906 ( -1.017 1.017 -1.268) 1.918 6.986 ( 3.386 -3.386 -0.050) 4.788 7.572 ( -5.726 5.726 4.828) 9.427 7.601 ( -3.784 3.784 0.145) 5.353 7.783 ( -0.308 0.308 4.717) 4.737 7.930 ( -0.234 0.234 0.508) 0.606 8.032 ( -0.835 0.835 -3.943) 4.116 8.061 ( -1.011 1.011 -0.845) 1.661 9.346 ( -2.340 2.340 -1.967) 3.849 9.626 ( -1.792 1.792 -1.438) 2.913 9.664 ( -1.213 1.213 0.396) 1.761 9.685 ( -0.014 0.014 0.183) 0.184 9.701 ( -0.275 0.275 0.267) 0.472 10.066 ( -4.887 4.887 4.836) 8.435 10.796 ( 7.502 -7.502 -2.124) 10.821 11.325 ( 2.935 -2.935 -2.594) 4.895 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 12.194 -12.194 0.000) 17.245 0.918 ( 18.997 -18.997 0.000) 26.866 1.495 ( 0.041 -0.041 0.000) 0.058 1.565 ( 18.738 -18.738 0.000) 26.500 1.583 ( 3.269 -3.269 0.000) 4.623 1.752 ( 18.803 -18.803 0.000) 26.592 2.325 ( -2.627 2.627 0.000) 3.715 2.360 ( -1.904 1.904 0.000) 2.692 2.821 ( 1.767 -1.767 0.000) 2.499 2.908 ( 5.094 -5.094 0.000) 7.204 3.013 ( 8.550 -8.550 0.000) 12.091 4.799 ( -10.121 10.121 0.000) 14.313 5.124 ( 4.223 -4.223 0.000) 5.972 5.294 ( 4.983 -4.983 0.000) 7.047 5.301 ( 8.564 -8.564 0.000) 12.111 5.312 ( 2.806 -2.806 0.000) 3.968 5.343 ( 7.819 -7.819 0.000) 11.058 5.470 ( 3.858 -3.858 0.000) 5.456 5.672 ( 12.794 -12.794 0.000) 18.093 5.763 ( 6.116 -6.116 0.000) 8.649 6.291 ( -0.323 0.323 0.000) 0.457 6.356 ( 1.790 -1.790 0.000) 2.531 6.644 ( -12.595 12.595 0.000) 17.813 6.720 ( -1.776 1.776 0.000) 2.512 6.742 ( -0.695 0.695 0.000) 0.983 6.872 ( 4.477 -4.477 0.000) 6.331 6.912 ( -4.079 4.079 0.000) 5.769 6.968 ( -4.185 4.185 0.000) 5.918 7.701 ( -4.371 4.371 0.000) 6.182 7.746 ( -4.881 4.881 0.000) 6.902 7.768 ( 1.239 -1.239 0.000) 1.752 7.932 ( 2.821 -2.821 0.000) 3.989 8.032 ( -1.879 1.879 0.000) 2.657 8.071 ( -0.235 0.235 0.000) 0.332 9.438 ( -6.000 6.000 0.000) 8.486 9.661 ( -1.886 1.886 0.000) 2.667 9.692 ( -0.526 0.526 0.000) 0.743 9.692 ( -0.875 0.875 0.000) 1.237 9.708 ( -0.142 0.142 0.000) 0.200 10.212 ( -4.741 4.741 0.000) 6.705 10.575 ( 9.697 -9.697 0.000) 13.714 11.219 ( 4.362 -4.362 0.000) 6.169 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -0.000 0.000 18.290) 18.290 1.190 ( -0.000 0.000 18.290) 18.290 1.659 ( -0.000 0.000 8.256) 8.256 1.659 ( -0.000 0.000 8.256) 8.256 1.746 ( -0.000 0.000 8.624) 8.624 2.026 ( -0.000 0.000 35.312) 35.312 2.350 ( 0.000 -0.000 -2.659) 2.659 2.388 ( -0.000 0.000 5.704) 5.704 2.968 ( -0.000 0.000 4.354) 4.354 2.968 ( -0.000 0.000 4.354) 4.354 3.119 ( -0.000 0.000 14.490) 14.490 4.775 ( 0.000 -0.000 -14.972) 14.972 5.013 ( 0.000 -0.000 -0.891) 0.891 5.013 ( 0.000 -0.000 -0.891) 0.891 5.208 ( -0.000 0.000 1.801) 1.801 5.355 ( 0.000 -0.000 -1.016) 1.016 5.706 ( -0.000 0.000 19.073) 19.073 5.706 ( -0.000 0.000 19.073) 19.073 6.012 ( -0.000 0.000 18.359) 18.359 6.121 ( -0.000 0.000 13.798) 13.798 6.381 ( -0.000 0.000 1.653) 1.653 6.381 ( -0.000 0.000 1.653) 1.653 6.433 ( 0.000 -0.000 -14.070) 14.070 6.690 ( 0.000 -0.000 -7.636) 7.636 6.690 ( 0.000 -0.000 -7.636) 7.636 6.805 ( 0.000 -0.000 -0.386) 0.386 6.805 ( 0.000 -0.000 -0.386) 0.386 7.027 ( -0.000 0.000 10.393) 10.393 7.509 ( 0.000 -0.000 -4.119) 4.119 7.889 ( -0.000 0.000 5.908) 5.908 7.927 ( -0.000 0.000 0.107) 0.107 7.927 ( -0.000 0.000 0.107) 0.107 7.942 ( 0.000 -0.000 -5.635) 5.635 7.971 ( 0.000 -0.000 -6.937) 6.937 9.339 ( 0.000 -0.000 -6.902) 6.902 9.621 ( 0.000 -0.000 -3.118) 3.118 9.621 ( 0.000 -0.000 -3.118) 3.118 9.676 ( 0.000 -0.000 -1.172) 1.172 9.676 ( 0.000 -0.000 -1.172) 1.172 9.998 ( 0.000 -0.000 -14.073) 14.073 10.808 ( -0.000 0.000 14.995) 14.995 11.316 ( -0.000 0.000 5.868) 5.868 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 0.811 -0.811 9.221) 9.292 1.413 ( -3.236 3.236 15.446) 16.110 1.699 ( 5.349 -5.349 12.393) 14.520 1.749 ( 0.953 -0.953 10.834) 10.918 1.894 ( -1.838 1.838 9.253) 9.612 2.282 ( 2.430 -2.430 -3.744) 5.082 2.428 ( 3.948 -3.948 8.279) 9.986 2.559 ( -12.220 12.220 23.011) 28.777 3.011 ( -0.721 0.721 1.050) 1.463 3.020 ( -0.832 0.832 4.998) 5.135 3.321 ( -2.068 2.068 12.662) 12.996 4.451 ( 8.336 -8.336 -15.853) 19.755 5.037 ( -2.724 2.724 -0.673) 3.910 5.224 ( -14.875 14.875 -0.458) 21.042 5.326 ( -7.281 7.281 2.139) 10.517 5.398 ( -4.839 4.839 -0.263) 6.849 5.777 ( 9.118 -9.118 12.705) 18.102 5.942 ( -1.590 1.590 16.094) 16.250 6.038 ( 6.046 -6.046 -4.445) 9.636 6.173 ( 1.507 -1.507 -0.383) 2.165 6.356 ( 2.734 -2.734 3.205) 5.021 6.373 ( 2.106 -2.106 0.597) 3.037 6.490 ( -2.655 2.655 16.923) 17.334 6.576 ( 1.299 -1.299 -7.665) 7.882 6.634 ( -2.494 2.494 -9.335) 9.980 6.800 ( 1.767 -1.767 3.316) 4.152 6.810 ( 1.144 -1.144 1.470) 2.186 7.162 ( -0.176 0.176 10.565) 10.568 7.520 ( -0.486 0.486 5.200) 5.246 7.785 ( 4.990 -4.990 -4.471) 8.354 7.839 ( 3.997 -3.997 -2.396) 6.139 7.929 ( -1.486 1.486 -5.841) 6.208 7.942 ( 0.624 -0.624 3.693) 3.797 7.963 ( -2.189 2.189 -4.356) 5.344 9.276 ( -0.780 0.780 -3.767) 3.925 9.589 ( -0.384 0.384 -2.862) 2.913 9.595 ( -0.781 0.781 -3.464) 3.635 9.666 ( -0.237 0.237 -0.783) 0.852 9.666 ( -0.231 0.231 -0.743) 0.811 9.855 ( -2.181 2.181 -14.306) 14.635 10.976 ( -0.013 0.013 12.534) 12.534 11.370 ( -0.129 0.129 2.850) 2.856 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 2.825 -2.825 2.678) 4.810 1.673 ( -0.887 0.887 18.482) 18.524 1.701 ( 6.888 -6.888 11.616) 15.159 1.873 ( -2.732 2.732 6.768) 7.793 1.997 ( 2.123 -2.123 6.011) 6.719 2.185 ( 1.245 -1.245 -2.345) 2.932 2.365 ( 7.350 -7.350 3.409) 10.939 3.002 ( -8.420 8.420 5.418) 13.083 3.013 ( -0.106 0.106 -2.585) 2.589 3.149 ( -3.471 3.471 9.857) 11.012 3.484 ( -1.823 1.823 7.660) 8.082 4.082 ( 6.674 -6.674 -15.238) 17.924 5.117 ( -4.629 4.629 -0.455) 6.562 5.547 ( -8.147 8.147 3.436) 12.023 5.568 ( -9.324 9.324 -0.965) 13.221 5.594 ( -11.963 11.963 2.828) 17.152 5.659 ( 6.849 -6.849 4.394) 10.635 5.850 ( 4.441 -4.441 -1.589) 6.478 6.114 ( 0.376 -0.376 9.335) 9.350 6.120 ( 2.837 -2.837 2.458) 4.705 6.294 ( 3.943 -3.943 -4.398) 7.102 6.308 ( 2.981 -2.981 0.420) 4.236 6.455 ( 1.892 -1.892 -11.109) 11.426 6.459 ( 1.715 -1.715 -6.040) 6.509 6.662 ( 5.152 -5.152 1.607) 7.461 6.822 ( 0.325 -0.325 4.578) 4.601 6.919 ( -3.457 3.457 16.859) 17.553 7.218 ( 5.826 -5.826 7.446) 11.106 7.597 ( -0.250 0.250 3.756) 3.772 7.634 ( 3.563 -3.563 -2.395) 5.579 7.739 ( 4.965 -4.965 3.872) 8.019 7.895 ( -1.779 1.779 -5.608) 6.147 7.947 ( -2.049 2.049 -5.663) 6.361 7.966 ( -0.519 0.519 1.344) 1.531 9.287 ( -1.964 1.964 -1.710) 3.261 9.572 ( -1.280 1.280 -4.011) 4.401 9.577 ( -1.041 1.041 -1.780) 2.310 9.668 ( -0.523 0.523 -0.414) 0.848 9.673 ( -0.626 0.626 0.086) 0.889 9.779 ( -3.171 3.171 -8.738) 9.821 11.078 ( 2.031 -2.031 8.353) 8.833 11.388 ( -0.452 0.452 -0.753) 0.987 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 5.745 -5.745 -0.285) 8.130 1.648 ( 6.898 -6.898 7.444) 12.271 1.826 ( 6.758 -6.758 18.701) 21.002 1.917 ( 4.829 -4.829 -1.927) 7.096 2.017 ( -1.849 1.849 3.436) 4.318 2.180 ( 4.840 -4.840 -6.160) 9.209 2.198 ( -0.789 0.789 2.060) 2.343 2.965 ( 1.010 -1.010 -3.083) 3.398 3.124 ( 0.551 -0.551 3.938) 4.015 3.243 ( 1.884 -1.884 -3.510) 4.406 3.496 ( 7.203 -7.203 0.011) 10.186 3.953 ( -8.559 8.559 -3.557) 12.617 5.230 ( -4.762 4.762 0.340) 6.744 5.573 ( 6.954 -6.954 9.728) 13.833 5.691 ( -2.305 2.305 -1.536) 3.604 5.714 ( -0.092 0.092 1.716) 1.721 5.797 ( -8.719 8.719 2.506) 12.583 5.855 ( 1.817 -1.817 0.328) 2.590 6.036 ( 7.076 -7.076 -5.272) 11.311 6.064 ( 8.998 -8.998 1.428) 12.806 6.064 ( 2.435 -2.435 -11.037) 11.561 6.336 ( -4.641 4.641 1.926) 6.840 6.400 ( -1.172 1.172 -2.403) 2.919 6.459 ( -10.311 10.311 -2.003) 14.719 6.536 ( 4.340 -4.340 0.632) 6.170 6.849 ( 1.140 -1.140 0.371) 1.654 7.067 ( 10.869 -10.869 4.026) 15.890 7.119 ( 1.703 -1.703 10.312) 10.590 7.567 ( 1.734 -1.734 -0.102) 2.454 7.646 ( 5.193 -5.193 6.863) 10.051 7.683 ( -2.786 2.786 0.845) 4.030 7.865 ( -1.398 1.398 -6.520) 6.813 7.955 ( -3.252 3.252 -3.106) 5.549 8.006 ( -0.645 0.645 1.799) 2.017 9.289 ( -0.568 0.568 -2.722) 2.838 9.570 ( -1.220 1.220 -1.849) 2.529 9.595 ( -1.586 1.586 -0.546) 2.309 9.679 ( -0.629 0.629 -0.072) 0.892 9.693 ( -0.632 0.632 0.003) 0.893 9.821 ( -5.382 5.382 -0.834) 7.656 11.067 ( 4.574 -4.574 3.131) 7.187 11.380 ( -0.244 0.244 -1.794) 1.827 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 9.212 -9.212 0.000) 13.027 1.567 ( 3.880 -3.880 0.000) 5.487 1.728 ( 15.505 -15.505 0.000) 21.927 1.783 ( 4.987 -4.987 0.000) 7.053 1.870 ( 4.770 -4.770 0.000) 6.746 2.219 ( -4.628 4.628 0.000) 6.545 2.232 ( -1.174 1.174 0.000) 1.660 2.910 ( 18.801 -18.801 0.000) 26.588 2.912 ( 1.763 -1.763 0.000) 2.494 3.141 ( 3.735 -3.735 0.000) 5.283 3.340 ( 4.576 -4.576 0.000) 6.472 4.223 ( -13.266 13.266 0.000) 18.761 5.325 ( -2.648 2.648 0.000) 3.744 5.509 ( 10.648 -10.648 0.000) 15.059 5.552 ( 5.412 -5.412 0.000) 7.653 5.640 ( 4.853 -4.853 0.000) 6.863 5.766 ( 9.076 -9.076 0.000) 12.835 5.824 ( 10.967 -10.967 0.000) 15.510 5.898 ( -0.047 0.047 0.000) 0.067 5.983 ( -4.930 4.930 0.000) 6.972 6.056 ( -9.490 9.490 0.000) 13.421 6.385 ( 2.516 -2.516 0.000) 3.558 6.423 ( 3.588 -3.588 0.000) 5.074 6.512 ( -7.284 7.284 0.000) 10.301 6.749 ( 5.219 -5.219 0.000) 7.381 6.759 ( -10.101 10.101 0.000) 14.284 6.917 ( 3.282 -3.282 0.000) 4.642 7.094 ( 4.436 -4.436 0.000) 6.274 7.550 ( -0.637 0.637 0.000) 0.900 7.558 ( 2.634 -2.634 0.000) 3.725 7.813 ( 0.268 -0.268 0.000) 0.378 7.853 ( -5.791 5.791 0.000) 8.190 8.011 ( -2.645 2.645 0.000) 3.741 8.013 ( 0.732 -0.732 0.000) 1.035 9.286 ( -1.214 1.214 0.000) 1.716 9.584 ( -1.086 1.086 0.000) 1.535 9.632 ( -1.645 1.645 0.000) 2.327 9.693 ( -0.524 0.524 0.000) 0.742 9.694 ( 0.397 -0.397 0.000) 0.561 9.965 ( -6.124 6.124 0.000) 8.660 10.952 ( 6.387 -6.387 0.000) 9.032 11.358 ( 1.229 -1.229 0.000) 1.739 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( -0.000 0.000 4.440) 4.440 1.436 ( -0.000 0.000 4.440) 4.440 1.951 ( -0.000 0.000 8.614) 8.614 1.957 ( -0.000 0.000 14.789) 14.789 1.957 ( -0.000 0.000 14.789) 14.789 2.266 ( 0.000 -0.000 -4.627) 4.627 2.616 ( -0.000 0.000 12.284) 12.284 2.661 ( -0.000 0.000 18.213) 18.213 2.997 ( 0.000 -0.000 -1.917) 1.917 2.997 ( 0.000 -0.000 -1.917) 1.917 3.513 ( -0.000 0.000 18.299) 18.299 4.372 ( 0.000 -0.000 -18.797) 18.797 5.010 ( -0.000 0.000 0.561) 0.561 5.010 ( -0.000 0.000 0.561) 0.561 5.253 ( -0.000 0.000 1.920) 1.920 5.328 ( 0.000 -0.000 -1.281) 1.281 5.938 ( 0.000 -0.000 -10.047) 10.047 6.103 ( -0.000 0.000 12.709) 12.709 6.103 ( -0.000 0.000 12.709) 12.709 6.163 ( 0.000 -0.000 -9.179) 9.179 6.405 ( 0.000 -0.000 -0.778) 0.778 6.405 ( 0.000 -0.000 -0.778) 0.778 6.517 ( 0.000 -0.000 -3.164) 3.164 6.517 ( 0.000 -0.000 -3.164) 3.164 6.708 ( -0.000 0.000 24.618) 24.618 6.862 ( -0.000 0.000 2.929) 2.929 6.862 ( -0.000 0.000 2.929) 2.929 7.288 ( -0.000 0.000 11.693) 11.693 7.572 ( -0.000 0.000 0.165) 0.165 7.777 ( 0.000 -0.000 -8.454) 8.454 7.803 ( 0.000 -0.000 -0.126) 0.126 7.883 ( 0.000 -0.000 -3.157) 3.157 7.883 ( 0.000 -0.000 -3.157) 3.157 8.018 ( -0.000 0.000 4.027) 4.027 9.231 ( 0.000 -0.000 -1.773) 1.773 9.551 ( 0.000 -0.000 -2.525) 2.525 9.551 ( 0.000 -0.000 -2.525) 2.525 9.632 ( 0.000 -0.000 -16.461) 16.461 9.654 ( 0.000 -0.000 -0.655) 0.655 9.654 ( 0.000 -0.000 -0.655) 0.655 11.121 ( -0.000 0.000 11.552) 11.552 11.395 ( -0.000 0.000 0.487) 0.487 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 1.773 -1.773 1.526) 2.935 1.583 ( -8.789 8.789 2.255) 12.633 1.976 ( 5.170 -5.170 9.552) 12.029 2.072 ( 2.802 -2.802 11.461) 12.127 2.109 ( 1.518 -1.518 4.981) 5.424 2.181 ( 0.971 -0.971 -3.089) 3.380 2.606 ( 9.409 -9.409 4.022) 13.901 2.876 ( -6.380 6.380 5.224) 10.426 2.973 ( -0.428 0.428 -2.849) 2.913 3.110 ( -7.577 7.577 3.044) 11.139 3.659 ( 4.478 -4.478 15.641) 16.874 4.055 ( 6.616 -6.616 -17.408) 19.763 5.036 ( -1.979 1.979 0.269) 2.811 5.234 ( -15.955 15.955 0.766) 22.576 5.365 ( -7.075 7.075 1.119) 10.068 5.390 ( -6.306 6.306 -0.350) 8.925 5.816 ( 4.118 -4.118 0.567) 5.852 5.962 ( 5.367 -5.367 -7.706) 10.816 6.188 ( 2.290 -2.290 3.147) 4.516 6.215 ( 0.029 -0.029 6.506) 6.506 6.337 ( 2.756 -2.756 -4.910) 6.269 6.362 ( 0.549 -0.549 -2.985) 3.084 6.475 ( 4.124 -4.124 0.568) 5.859 6.477 ( 4.170 -4.170 1.349) 6.049 6.813 ( 4.997 -4.997 2.038) 7.354 6.880 ( 0.604 -0.604 2.354) 2.505 7.055 ( -3.689 3.689 20.975) 21.614 7.411 ( 1.937 -1.937 10.189) 10.551 7.499 ( -2.703 2.703 -13.325) 13.862 7.648 ( 1.602 -1.602 -7.168) 7.518 7.833 ( 1.127 -1.127 -2.239) 2.748 7.852 ( -0.476 0.476 -3.731) 3.791 7.884 ( 1.061 -1.061 8.940) 9.065 8.014 ( 1.779 -1.779 0.611) 2.590 9.256 ( -1.261 1.261 3.009) 3.498 9.464 ( -1.595 1.595 -10.534) 10.773 9.536 ( -0.752 0.752 -1.320) 1.695 9.583 ( -4.001 4.001 -4.246) 7.075 9.653 ( -0.376 0.376 -0.295) 0.608 9.657 ( -0.815 0.815 -0.189) 1.168 11.226 ( 1.560 -1.560 8.493) 8.774 11.372 ( 0.525 -0.525 -2.813) 2.909 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 3.674 -3.674 0.000) 5.195 1.842 ( -10.954 10.954 0.000) 15.492 1.886 ( 8.462 -8.462 0.000) 11.967 2.006 ( 4.169 -4.169 0.000) 5.896 2.077 ( 3.703 -3.703 0.000) 5.237 2.201 ( -0.498 0.498 0.000) 0.705 2.363 ( 11.665 -11.665 0.000) 16.497 2.959 ( 0.113 -0.113 0.000) 0.160 3.067 ( -6.840 6.840 0.000) 9.674 3.248 ( -0.901 0.901 0.000) 1.275 3.727 ( 8.754 -8.754 0.000) 12.380 3.749 ( -2.948 2.948 0.000) 4.170 5.115 ( -4.599 4.599 0.000) 6.504 5.552 ( -8.001 8.001 0.000) 11.316 5.592 ( -9.676 9.676 0.000) 13.684 5.643 ( -15.199 15.199 0.000) 21.494 5.772 ( 3.058 -3.058 0.000) 4.324 5.782 ( 3.258 -3.258 0.000) 4.608 6.056 ( 7.662 -7.662 0.000) 10.835 6.245 ( 1.852 -1.852 0.000) 2.620 6.280 ( -0.856 0.856 0.000) 1.210 6.308 ( 10.005 -10.005 0.000) 14.149 6.329 ( 5.889 -5.889 0.000) 8.328 6.353 ( -1.072 1.072 0.000) 1.516 6.686 ( 6.293 -6.293 0.000) 8.899 6.882 ( 0.812 -0.812 0.000) 1.148 7.240 ( 1.458 -1.458 0.000) 2.062 7.332 ( 9.073 -9.073 0.000) 12.831 7.519 ( -7.845 7.845 0.000) 11.095 7.601 ( 0.654 -0.654 0.000) 0.924 7.805 ( 0.107 -0.107 0.000) 0.151 7.837 ( 5.916 -5.916 0.000) 8.367 7.855 ( -2.643 2.643 0.000) 3.737 8.016 ( -0.381 0.381 0.000) 0.539 9.280 ( 0.716 -0.716 0.000) 1.013 9.492 ( -4.682 4.682 0.000) 6.622 9.555 ( -1.424 1.424 0.000) 2.014 9.644 ( -3.119 3.119 0.000) 4.411 9.663 ( -0.636 0.636 0.000) 0.900 9.698 ( -3.252 3.252 0.000) 4.599 11.203 ( 4.631 -4.631 0.000) 6.550 11.354 ( -0.819 0.819 0.000) 1.158 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( -0.000 0.000 0.000) 0.000 1.479 ( -0.000 0.000 0.000) 0.000 2.133 ( 0.000 -0.000 -6.870) 6.870 2.133 ( -0.000 0.000 6.870) 6.870 2.168 ( -0.000 0.000 0.000) 0.000 2.168 ( -0.000 0.000 0.000) 0.000 2.834 ( 0.000 -0.000 -3.162) 3.162 2.834 ( -0.000 0.000 3.162) 3.162 2.946 ( -0.000 0.000 0.000) 0.000 2.946 ( -0.000 0.000 0.000) 0.000 3.936 ( 0.000 -0.000 -18.347) 18.347 3.936 ( -0.000 0.000 18.347) 18.347 5.021 ( -0.000 0.000 0.000) 0.000 5.021 ( -0.000 0.000 0.000) 0.000 5.295 ( 0.000 -0.000 -1.642) 1.642 5.295 ( -0.000 0.000 1.642) 1.642 5.911 ( 0.000 -0.000 -7.754) 7.754 5.911 ( -0.000 0.000 7.754) 7.754 6.262 ( 0.000 -0.000 -0.000) 0.000 6.262 ( 0.000 -0.000 -0.000) 0.000 6.329 ( -0.000 0.000 0.000) 0.000 6.329 ( -0.000 0.000 0.000) 0.000 6.551 ( -0.000 0.000 0.000) 0.000 6.551 ( -0.000 0.000 0.000) 0.000 6.897 ( 0.000 -0.000 -0.000) 0.000 6.897 ( 0.000 -0.000 -0.000) 0.000 7.251 ( 0.000 -0.000 -20.715) 20.715 7.251 ( -0.000 0.000 20.715) 20.715 7.553 ( 0.000 -0.000 -10.744) 10.744 7.553 ( -0.000 0.000 10.744) 10.744 7.834 ( -0.000 0.000 0.000) 0.000 7.834 ( -0.000 0.000 0.000) 0.000 8.003 ( 0.000 -0.000 -6.731) 6.731 8.003 ( -0.000 0.000 6.731) 6.731 9.308 ( 0.000 -0.000 -9.352) 9.352 9.308 ( -0.000 0.000 9.352) 9.352 9.519 ( -0.000 0.000 0.000) 0.000 9.519 ( -0.000 0.000 0.000) 0.000 9.646 ( -0.000 0.000 0.000) 0.000 9.646 ( -0.000 0.000 0.000) 0.000 11.330 ( 0.000 -0.000 -6.081) 6.081 11.330 ( -0.000 0.000 6.081) 6.081 ======================= Grid point 90 (22/29) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( -0.000 -5.871 23.263) 23.993 1.357 ( -0.000 13.192 15.435) 20.304 1.551 ( -0.000 -2.404 4.690) 5.271 1.705 ( -0.000 3.274 8.810) 9.398 1.782 ( -0.000 2.131 7.075) 7.389 2.292 ( 0.000 -4.150 -2.324) 4.757 2.333 ( 0.000 -3.911 2.673) 4.738 2.391 ( -0.000 22.936 26.764) 35.248 2.920 ( -0.000 -1.872 6.170) 6.447 3.033 ( -0.000 4.758 4.547) 6.582 3.217 ( -0.000 5.901 8.704) 10.516 4.527 ( 0.000 -13.021 -13.618) 18.842 5.181 ( -0.000 12.277 1.048) 12.322 5.257 ( -0.000 12.398 -2.690) 12.687 5.409 ( -0.000 1.819 3.404) 3.859 5.433 ( -0.000 17.678 1.743) 17.764 5.616 ( -0.000 -1.310 9.942) 10.028 5.689 ( -0.000 -1.885 18.401) 18.498 6.015 ( -0.000 -6.912 10.167) 12.294 6.050 ( -0.000 0.289 11.662) 11.665 6.315 ( 0.000 -9.805 -11.675) 15.247 6.349 ( -0.000 -0.625 7.224) 7.251 6.381 ( -0.000 0.234 0.944) 0.972 6.653 ( 0.000 -4.175 -5.317) 6.760 6.730 ( -0.000 -0.389 0.856) 0.940 6.793 ( 0.000 3.515 -7.532) 8.312 6.831 ( 0.000 1.709 -2.815) 3.293 7.056 ( -0.000 1.360 9.478) 9.575 7.517 ( 0.000 0.760 -3.414) 3.498 7.725 ( 0.000 -10.995 -1.131) 11.053 7.843 ( -0.000 -2.455 4.664) 5.271 7.945 ( 0.000 -2.039 -5.797) 6.146 7.967 ( -0.000 2.433 -0.340) 2.457 8.023 ( 0.000 1.412 -4.102) 4.338 9.316 ( 0.000 -1.340 -4.275) 4.480 9.606 ( 0.000 -0.921 -2.686) 2.839 9.661 ( 0.000 2.199 -2.501) 3.330 9.667 ( 0.000 -0.973 -1.094) 1.465 9.687 ( -0.000 0.853 -0.809) 1.176 10.023 ( 0.000 0.657 -11.392) 11.411 10.841 ( -0.000 3.003 12.238) 12.601 11.328 ( -0.000 1.038 4.172) 4.299 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( -1.230 -4.173 18.714) 19.213 1.510 ( 9.340 4.810 4.948) 11.613 1.646 ( 5.218 5.021 11.377) 13.486 1.830 ( 0.300 4.177 6.983) 8.142 1.936 ( -1.084 3.687 8.640) 9.457 2.199 ( 0.255 -3.553 -4.063) 5.403 2.297 ( 2.874 -6.265 3.783) 7.863 2.891 ( -8.314 9.438 6.316) 14.075 3.030 ( -2.390 5.752 13.822) 15.161 3.105 ( 3.516 4.716 2.489) 6.387 3.387 ( -5.480 2.988 5.063) 8.037 4.196 ( 2.260 -11.565 -14.457) 18.651 5.240 ( 5.878 10.112 -1.439) 11.785 5.442 ( -3.510 -2.060 2.411) 4.731 5.550 ( -8.427 12.114 4.073) 15.308 5.657 ( 2.998 8.842 3.597) 10.005 5.709 ( -0.935 13.838 3.018) 14.194 5.838 ( 1.368 -5.741 4.504) 7.424 5.983 ( -1.158 -0.522 6.967) 7.082 6.056 ( -0.173 -7.851 1.040) 7.921 6.149 ( -6.097 -9.816 -2.775) 11.884 6.392 ( 2.002 1.622 1.067) 2.789 6.479 ( -0.740 -3.991 8.406) 9.335 6.490 ( 2.406 -5.145 -9.157) 10.776 6.738 ( 1.941 -4.761 -8.650) 10.063 6.772 ( -0.503 2.150 -0.440) 2.251 6.820 ( 1.612 8.671 8.475) 12.232 7.149 ( 4.641 -1.753 8.752) 10.060 7.548 ( 1.972 2.234 6.609) 7.250 7.604 ( 1.459 -6.274 0.874) 6.500 7.767 ( 7.606 -3.328 -1.908) 8.519 7.910 ( -4.510 -2.001 -0.229) 4.939 7.975 ( -1.144 1.759 -4.868) 5.301 7.996 ( -2.022 0.641 -4.112) 4.627 9.294 ( -2.873 0.355 -1.844) 3.433 9.580 ( -1.420 -0.118 -2.146) 2.576 9.640 ( 0.109 -0.905 -0.958) 1.323 9.657 ( 0.181 1.466 -2.091) 2.560 9.691 ( 0.111 1.002 -0.183) 1.025 9.891 ( 0.604 -0.324 -9.907) 9.930 10.992 ( 0.973 1.782 8.832) 9.063 11.376 ( -1.594 0.332 0.946) 1.884 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( 7.608 0.000 7.608) 10.759 1.502 ( 6.771 -0.000 6.771) 9.576 1.703 ( 12.585 -0.000 12.585) 17.798 1.963 ( 0.824 0.000 0.824) 1.165 1.964 ( 4.169 -0.000 4.169) 5.896 2.184 ( 0.490 -0.000 0.490) 0.693 2.226 ( 2.447 0.000 2.447) 3.460 2.983 ( -3.175 -0.000 -3.175) 4.491 3.105 ( 3.666 0.000 3.666) 5.185 3.271 ( -0.857 -0.000 -0.857) 1.211 3.489 ( 1.758 0.000 1.758) 2.486 3.977 ( -6.193 0.000 -6.193) 8.758 5.261 ( 0.651 0.000 0.651) 0.921 5.443 ( 2.817 -0.000 2.817) 3.984 5.682 ( -0.032 -0.000 -0.032) 0.046 5.733 ( -2.282 0.000 -2.282) 3.227 5.804 ( 3.324 -0.000 3.324) 4.701 5.871 ( 2.013 0.000 2.013) 2.847 6.011 ( 2.691 0.000 2.691) 3.806 6.054 ( 4.018 0.000 4.018) 5.683 6.172 ( -8.226 0.000 -8.226) 11.633 6.301 ( -8.431 -0.000 -8.431) 11.923 6.425 ( -1.281 0.000 -1.281) 1.812 6.473 ( 2.588 -0.000 2.588) 3.660 6.602 ( 0.180 0.000 0.180) 0.255 6.777 ( -1.108 -0.000 -1.108) 1.567 7.030 ( 6.873 -0.000 6.873) 9.720 7.085 ( 10.607 0.000 10.607) 15.000 7.568 ( 2.797 0.000 2.797) 3.956 7.609 ( 4.655 0.000 4.655) 6.584 7.672 ( 3.358 0.000 3.358) 4.749 7.926 ( -2.770 0.000 -2.770) 3.918 7.964 ( -3.399 0.000 -3.399) 4.807 7.979 ( -3.750 0.000 -3.750) 5.304 9.312 ( -2.544 0.000 -2.544) 3.597 9.580 ( -2.069 0.000 -2.069) 2.926 9.628 ( -0.585 0.000 -0.585) 0.828 9.648 ( -0.745 0.000 -0.745) 1.053 9.698 ( -0.096 0.000 -0.096) 0.136 9.816 ( -3.799 0.000 -3.799) 5.372 11.050 ( 4.643 0.000 4.643) 6.567 11.393 ( -1.457 0.000 -1.457) 2.060 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( -0.000 3.123 9.220) 9.734 1.550 ( -0.000 9.153 3.194) 9.694 1.742 ( -0.000 -10.155 13.189) 16.645 1.963 ( -0.000 -1.489 8.736) 8.862 2.012 ( -0.000 4.023 13.615) 14.197 2.200 ( 0.000 -4.967 -5.105) 7.122 2.486 ( -0.000 -8.609 8.630) 12.190 2.796 ( -0.000 7.154 4.894) 8.668 3.077 ( -0.000 7.358 6.953) 10.124 3.097 ( -0.000 6.114 1.686) 6.342 3.451 ( -0.000 -3.604 12.338) 12.853 4.170 ( 0.000 -12.210 -16.637) 20.636 5.197 ( -0.000 12.117 0.594) 12.131 5.211 ( -0.000 11.768 -0.888) 11.802 5.464 ( -0.000 10.929 1.810) 11.078 5.467 ( -0.000 17.099 1.301) 17.149 5.778 ( 0.000 -8.639 -0.096) 8.640 5.996 ( 0.000 -6.974 -0.152) 6.975 6.019 ( 0.000 -6.410 1.381) 6.557 6.165 ( -0.000 -0.815 10.553) 10.584 6.284 ( 0.000 -10.478 3.424) 11.024 6.399 ( 0.000 -7.528 -13.677) 15.612 6.432 ( -0.000 0.440 0.606) 0.749 6.563 ( 0.000 1.762 -3.720) 4.117 6.726 ( -0.000 -1.058 8.024) 8.093 6.800 ( 0.000 -5.680 0.660) 5.718 6.897 ( -0.000 6.243 15.472) 16.684 7.296 ( -0.000 0.331 10.832) 10.837 7.597 ( -0.000 2.153 1.824) 2.822 7.679 ( 0.000 -6.153 -3.551) 7.104 7.807 ( 0.000 -1.593 -0.795) 1.780 7.890 ( 0.000 0.984 -6.046) 6.125 7.907 ( 0.000 2.180 -4.088) 4.633 7.953 ( 0.000 -4.802 3.546) 5.969 9.254 ( -0.000 1.557 -0.278) 1.581 9.538 ( 0.000 0.056 -3.754) 3.755 9.597 ( -0.000 3.139 -2.453) 3.984 9.650 ( 0.000 -0.636 -0.219) 0.672 9.671 ( -0.000 1.249 -0.649) 1.407 9.716 ( 0.000 4.484 -13.224) 13.963 11.110 ( -0.000 -0.575 10.386) 10.402 11.379 ( 0.000 -1.089 -0.292) 1.127 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 12.460 6.768 1.910) 14.308 1.752 ( -0.014 -8.466 13.781) 16.174 1.815 ( -8.393 6.870 3.639) 11.441 1.980 ( 5.535 -4.857 1.688) 7.555 2.047 ( 2.324 -3.336 -0.407) 4.086 2.174 ( -1.876 0.704 1.518) 2.514 2.418 ( 11.704 -5.573 6.458) 14.482 2.867 ( -9.255 -0.706 -5.099) 10.590 3.172 ( 4.374 7.380 3.722) 9.352 3.257 ( 0.572 4.172 2.974) 5.155 3.553 ( -2.490 -2.880 10.057) 10.754 3.855 ( -0.564 -7.165 -14.287) 15.992 5.223 ( 5.746 10.083 -0.163) 11.607 5.461 ( -11.174 2.585 0.247) 11.472 5.649 ( -1.610 10.225 3.325) 10.872 5.691 ( -0.442 2.867 4.313) 5.198 5.763 ( -3.088 14.202 0.544) 14.544 5.847 ( 4.581 -0.235 -2.225) 5.098 6.012 ( -5.852 -5.843 -3.080) 8.824 6.138 ( -2.550 -9.174 -10.872) 14.452 6.190 ( 1.309 -13.044 4.626) 13.902 6.242 ( 4.053 -7.558 6.551) 10.792 6.388 ( 2.620 2.195 -1.605) 3.776 6.499 ( 3.963 2.728 -5.759) 7.504 6.685 ( 5.830 -3.917 2.136) 7.342 6.793 ( -4.135 -5.015 2.927) 7.129 7.172 ( 2.495 4.315 14.826) 15.641 7.350 ( 10.221 -2.483 7.877) 13.141 7.556 ( -3.568 0.058 -7.375) 8.193 7.642 ( 0.811 3.745 -0.810) 3.917 7.765 ( 0.792 -5.262 1.326) 5.484 7.856 ( 0.640 0.752 -3.728) 3.857 7.889 ( -0.373 1.373 -2.316) 2.718 7.950 ( -3.106 -3.109 2.532) 5.072 9.292 ( 1.137 1.223 2.120) 2.699 9.507 ( -3.593 1.415 -4.867) 6.213 9.595 ( 1.546 3.161 -1.583) 3.859 9.646 ( -1.177 -0.695 -0.144) 1.374 9.671 ( -1.366 1.614 -2.317) 3.137 9.692 ( -3.996 1.807 -2.965) 5.293 11.180 ( 4.077 -1.534 6.439) 7.774 11.354 ( -1.726 -0.655 -2.524) 3.127 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( 16.696 5.879 0.000) 17.701 1.705 ( 6.629 -5.911 0.000) 8.882 1.810 ( 0.860 -11.678 -0.000) 11.710 1.980 ( 4.882 -3.425 0.000) 5.964 2.046 ( -5.852 5.641 -0.000) 8.129 2.137 ( 6.967 -3.781 0.000) 7.927 2.303 ( 9.196 5.489 0.000) 10.709 2.898 ( -4.570 -2.684 -0.000) 5.300 3.213 ( 3.542 -3.402 0.000) 4.911 3.218 ( 7.181 1.213 0.000) 7.283 3.475 ( 7.052 -9.067 -0.000) 11.486 3.910 ( -13.436 9.683 -0.000) 16.561 5.292 ( 0.842 6.896 0.000) 6.947 5.492 ( -3.812 -11.043 -0.000) 11.683 5.647 ( 2.248 -7.181 -0.000) 7.524 5.787 ( -0.831 0.353 -0.000) 0.903 5.845 ( -2.543 -3.247 -0.000) 4.124 5.888 ( 4.030 -1.242 0.000) 4.217 5.921 ( 1.637 3.584 0.000) 3.940 6.025 ( 5.407 -2.209 0.000) 5.841 6.114 ( 8.563 -0.032 0.000) 8.563 6.232 ( -16.221 3.312 -0.000) 16.556 6.449 ( -5.279 2.307 -0.000) 5.761 6.472 ( 4.379 7.015 0.000) 8.270 6.621 ( 5.501 5.266 0.000) 7.616 6.793 ( -3.291 -5.384 -0.000) 6.310 7.090 ( 13.452 -9.068 0.000) 16.223 7.286 ( 10.605 1.309 0.000) 10.685 7.575 ( -1.409 1.529 0.000) 2.079 7.687 ( 4.867 -4.308 0.000) 6.500 7.710 ( -3.363 5.106 0.000) 6.114 7.843 ( 1.353 3.630 0.000) 3.874 7.906 ( -4.822 0.593 -0.000) 4.858 7.977 ( -3.684 -3.108 -0.000) 4.819 9.279 ( 1.501 -0.281 0.000) 1.527 9.543 ( -3.177 0.287 -0.000) 3.190 9.612 ( 0.195 2.606 0.000) 2.613 9.656 ( -1.831 -1.405 -0.000) 2.308 9.689 ( -1.153 0.286 -0.000) 1.188 9.764 ( -9.379 0.931 -0.000) 9.425 11.121 ( 7.605 -1.980 0.000) 7.858 11.361 ( -1.476 0.293 -0.000) 1.505 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 0.000 7.776 -0.111) 7.777 1.577 ( 0.000 7.776 0.111) 7.777 2.027 ( 0.000 -7.852 -9.129) 12.041 2.027 ( -0.000 -7.852 9.129) 12.041 2.151 ( 0.000 -2.103 -4.258) 4.749 2.151 ( 0.000 -2.103 4.258) 4.749 2.696 ( 0.000 -4.576 -8.102) 9.305 2.696 ( 0.000 -4.576 8.102) 9.305 3.150 ( 0.000 10.069 -0.915) 10.110 3.150 ( 0.000 10.069 0.915) 10.110 3.783 ( 0.000 -9.599 -15.931) 18.600 3.783 ( -0.000 -9.599 15.931) 18.600 5.205 ( 0.000 11.060 -0.001) 11.060 5.205 ( 0.000 11.060 0.001) 11.060 5.488 ( -0.000 16.116 -0.084) 16.116 5.488 ( -0.000 16.116 0.084) 16.116 5.839 ( 0.000 -4.326 -7.938) 9.040 5.839 ( -0.000 -4.326 7.938) 9.040 6.130 ( 0.000 -11.045 -7.132) 13.148 6.130 ( 0.000 -11.045 7.132) 13.148 6.378 ( -0.000 2.387 -0.961) 2.573 6.378 ( -0.000 2.387 0.961) 2.573 6.428 ( 0.000 -8.094 -2.918) 8.604 6.428 ( 0.000 -8.094 2.918) 8.604 6.821 ( 0.000 -5.291 -0.086) 5.292 6.821 ( 0.000 -5.291 0.086) 5.292 7.334 ( 0.000 4.679 -17.769) 18.374 7.334 ( -0.000 4.679 17.769) 18.374 7.542 ( 0.000 -0.078 -9.211) 9.211 7.542 ( 0.000 -0.078 9.211) 9.211 7.815 ( 0.000 -1.166 -2.150) 2.446 7.815 ( -0.000 -1.166 2.150) 2.446 7.959 ( 0.000 -3.248 -4.179) 5.293 7.959 ( 0.000 -3.248 4.179) 5.293 9.353 ( 0.000 2.867 -8.834) 9.288 9.353 ( 0.000 2.867 8.834) 9.288 9.569 ( 0.000 3.537 -0.318) 3.551 9.569 ( 0.000 3.537 0.318) 3.551 9.656 ( 0.000 0.499 -0.555) 0.746 9.656 ( 0.000 0.499 0.555) 0.746 11.305 ( 0.000 -1.704 -5.902) 6.143 11.305 ( -0.000 -1.704 5.902) 6.143 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( 0.000 -0.000 -8.662) 8.662 1.784 ( 0.000 0.000 8.662) 8.662 1.820 ( 0.000 -0.000 -6.120) 6.120 1.820 ( 0.000 -0.000 6.120) 6.120 2.112 ( 0.000 -0.000 -5.477) 5.477 2.112 ( 0.000 -0.000 5.477) 5.477 2.651 ( 0.000 -0.000 -14.574) 14.574 2.651 ( 0.000 0.000 14.574) 14.574 3.301 ( 0.000 0.000 -1.421) 1.421 3.301 ( 0.000 0.000 1.421) 1.421 3.634 ( 0.000 -0.000 -8.517) 8.517 3.634 ( 0.000 -0.000 8.517) 8.517 5.380 ( 0.000 -0.000 -5.379) 5.379 5.380 ( 0.000 -0.000 5.379) 5.379 5.780 ( 0.000 -0.000 -3.469) 3.469 5.780 ( 0.000 -0.000 3.469) 3.469 5.795 ( 0.000 0.000 -5.375) 5.375 5.795 ( 0.000 0.000 5.375) 5.375 5.976 ( 0.000 -0.000 -2.474) 2.474 5.976 ( 0.000 -0.000 2.474) 2.474 6.156 ( 0.000 -0.000 -4.392) 4.392 6.156 ( 0.000 0.000 4.392) 4.392 6.473 ( 0.000 -0.000 -4.280) 4.280 6.473 ( 0.000 -0.000 4.280) 4.280 6.731 ( 0.000 -0.000 -2.358) 2.358 6.731 ( 0.000 0.000 2.358) 2.358 7.387 ( 0.000 0.000 -10.705) 10.705 7.387 ( 0.000 -0.000 10.705) 10.705 7.562 ( 0.000 -0.000 -11.232) 11.232 7.562 ( 0.000 -0.000 11.232) 11.232 7.792 ( 0.000 -0.000 -5.428) 5.428 7.792 ( 0.000 -0.000 5.428) 5.428 7.909 ( 0.000 -0.000 -1.826) 1.826 7.909 ( 0.000 0.000 1.826) 1.826 9.393 ( 0.000 -0.000 -7.565) 7.565 9.393 ( 0.000 -0.000 7.565) 7.565 9.631 ( 0.000 -0.000 -0.377) 0.377 9.631 ( 0.000 -0.000 0.377) 0.377 9.654 ( 0.000 -0.000 -0.631) 0.631 9.654 ( 0.000 0.000 0.631) 0.631 11.279 ( 0.000 0.000 -5.217) 5.217 11.279 ( 0.000 -0.000 5.217) 5.217 =================== 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 3/21504 10.0 1007.728 1007.728 1007.728 0.000 0.000 -0.000 3/21504 20.0 397.304 397.304 397.304 0.000 0.000 -0.000 3/21504 30.0 211.109 211.109 211.109 0.000 0.000 -0.000 3/21504 40.0 126.171 126.171 126.171 0.000 0.000 -0.000 3/21504 50.0 80.694 80.694 80.694 0.000 0.000 -0.000 3/21504 60.0 55.221 55.221 55.221 0.000 0.000 -0.000 3/21504 70.0 40.269 40.269 40.269 0.000 0.000 -0.000 3/21504 80.0 30.984 30.984 30.984 0.000 0.000 -0.000 3/21504 90.0 24.886 24.886 24.886 0.000 0.000 -0.000 3/21504 100.0 20.673 20.673 20.673 0.000 0.000 -0.000 3/21504 110.0 17.633 17.633 17.633 0.000 0.000 -0.000 3/21504 120.0 15.356 15.356 15.356 0.000 0.000 -0.000 3/21504 130.0 13.597 13.597 13.597 0.000 0.000 -0.000 3/21504 140.0 12.203 12.203 12.203 0.000 0.000 -0.000 3/21504 150.0 11.072 11.072 11.072 0.000 0.000 -0.000 3/21504 160.0 10.139 10.139 10.139 0.000 0.000 -0.000 3/21504 170.0 9.354 9.354 9.354 0.000 0.000 -0.000 3/21504 180.0 8.687 8.687 8.687 0.000 0.000 -0.000 3/21504 190.0 8.111 8.111 8.111 0.000 0.000 -0.000 3/21504 200.0 7.611 7.611 7.611 0.000 0.000 -0.000 3/21504 210.0 7.170 7.170 7.170 0.000 0.000 -0.000 3/21504 220.0 6.780 6.780 6.780 0.000 0.000 -0.000 3/21504 230.0 6.432 6.432 6.432 0.000 0.000 -0.000 3/21504 240.0 6.119 6.119 6.119 0.000 0.000 -0.000 3/21504 250.0 5.837 5.837 5.837 0.000 0.000 -0.000 3/21504 260.0 5.580 5.580 5.580 0.000 0.000 -0.000 3/21504 270.0 5.346 5.346 5.346 0.000 0.000 -0.000 3/21504 280.0 5.131 5.131 5.131 0.000 0.000 -0.000 3/21504 290.0 4.934 4.934 4.934 0.000 0.000 -0.000 3/21504 300.0 4.752 4.752 4.752 0.000 0.000 -0.000 3/21504 310.0 4.583 4.583 4.583 0.000 0.000 -0.000 3/21504 320.0 4.426 4.426 4.426 0.000 0.000 -0.000 3/21504 330.0 4.280 4.280 4.280 0.000 0.000 -0.000 3/21504 340.0 4.143 4.143 4.143 0.000 0.000 -0.000 3/21504 350.0 4.015 4.015 4.015 0.000 0.000 -0.000 3/21504 360.0 3.896 3.896 3.896 0.000 0.000 -0.000 3/21504 370.0 3.783 3.783 3.783 0.000 0.000 -0.000 3/21504 380.0 3.676 3.676 3.676 0.000 0.000 -0.000 3/21504 390.0 3.576 3.576 3.576 0.000 0.000 -0.000 3/21504 400.0 3.481 3.481 3.481 0.000 0.000 -0.000 3/21504 410.0 3.391 3.391 3.391 0.000 0.000 -0.000 3/21504 420.0 3.306 3.306 3.306 0.000 0.000 -0.000 3/21504 430.0 3.225 3.225 3.225 0.000 0.000 -0.000 3/21504 440.0 3.148 3.148 3.148 0.000 0.000 -0.000 3/21504 450.0 3.075 3.075 3.075 0.000 0.000 -0.000 3/21504 460.0 3.005 3.005 3.005 0.000 0.000 -0.000 3/21504 470.0 2.938 2.938 2.938 0.000 0.000 -0.000 3/21504 480.0 2.875 2.875 2.875 0.000 0.000 -0.000 3/21504 490.0 2.814 2.814 2.814 0.000 0.000 -0.000 3/21504 500.0 2.755 2.755 2.755 0.000 0.000 -0.000 3/21504 510.0 2.699 2.699 2.699 0.000 0.000 -0.000 3/21504 520.0 2.645 2.645 2.645 0.000 0.000 -0.000 3/21504 530.0 2.594 2.594 2.594 0.000 0.000 -0.000 3/21504 540.0 2.544 2.544 2.544 0.000 0.000 -0.000 3/21504 550.0 2.496 2.496 2.496 0.000 0.000 -0.000 3/21504 560.0 2.450 2.450 2.450 0.000 0.000 -0.000 3/21504 570.0 2.406 2.406 2.406 0.000 0.000 -0.000 3/21504 580.0 2.363 2.363 2.363 0.000 0.000 -0.000 3/21504 590.0 2.322 2.322 2.322 0.000 0.000 -0.000 3/21504 600.0 2.282 2.282 2.282 0.000 0.000 -0.000 3/21504 610.0 2.244 2.244 2.244 0.000 0.000 -0.000 3/21504 620.0 2.207 2.207 2.207 0.000 0.000 -0.000 3/21504 630.0 2.171 2.171 2.171 0.000 0.000 -0.000 3/21504 640.0 2.136 2.136 2.136 0.000 0.000 -0.000 3/21504 650.0 2.103 2.103 2.103 0.000 0.000 -0.000 3/21504 660.0 2.070 2.070 2.070 0.000 0.000 -0.000 3/21504 670.0 2.039 2.039 2.039 0.000 0.000 -0.000 3/21504 680.0 2.008 2.008 2.008 0.000 0.000 -0.000 3/21504 690.0 1.978 1.978 1.978 0.000 0.000 -0.000 3/21504 700.0 1.950 1.950 1.950 0.000 0.000 -0.000 3/21504 710.0 1.922 1.922 1.922 0.000 0.000 -0.000 3/21504 720.0 1.894 1.894 1.894 0.000 0.000 -0.000 3/21504 730.0 1.868 1.868 1.868 0.000 0.000 -0.000 3/21504 740.0 1.842 1.842 1.842 0.000 0.000 -0.000 3/21504 750.0 1.817 1.817 1.817 0.000 0.000 -0.000 3/21504 760.0 1.793 1.793 1.793 0.000 0.000 -0.000 3/21504 770.0 1.769 1.769 1.769 0.000 0.000 -0.000 3/21504 780.0 1.746 1.746 1.746 0.000 0.000 -0.000 3/21504 790.0 1.724 1.724 1.724 0.000 0.000 -0.000 3/21504 800.0 1.702 1.702 1.702 0.000 0.000 -0.000 3/21504 810.0 1.681 1.681 1.681 0.000 0.000 -0.000 3/21504 820.0 1.660 1.660 1.660 0.000 0.000 -0.000 3/21504 830.0 1.640 1.640 1.640 0.000 0.000 -0.000 3/21504 840.0 1.620 1.620 1.620 0.000 0.000 -0.000 3/21504 850.0 1.601 1.601 1.601 0.000 0.000 -0.000 3/21504 860.0 1.582 1.582 1.582 0.000 0.000 -0.000 3/21504 870.0 1.563 1.563 1.563 0.000 0.000 -0.000 3/21504 880.0 1.545 1.545 1.545 0.000 0.000 -0.000 3/21504 890.0 1.528 1.528 1.528 0.000 0.000 -0.000 3/21504 900.0 1.511 1.511 1.511 0.000 0.000 -0.000 3/21504 910.0 1.494 1.494 1.494 0.000 0.000 -0.000 3/21504 920.0 1.477 1.477 1.477 0.000 0.000 -0.000 3/21504 930.0 1.461 1.461 1.461 0.000 0.000 -0.000 3/21504 940.0 1.446 1.446 1.446 0.000 0.000 -0.000 3/21504 950.0 1.430 1.430 1.430 0.000 0.000 -0.000 3/21504 960.0 1.415 1.415 1.415 0.000 0.000 -0.000 3/21504 970.0 1.401 1.401 1.401 0.000 0.000 -0.000 3/21504 980.0 1.386 1.386 1.386 0.000 0.000 -0.000 3/21504 990.0 1.372 1.372 1.372 0.000 0.000 -0.000 3/21504 1000.0 1.358 1.358 1.358 0.000 0.000 -0.000 3/21504 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:54:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|