----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:46:19]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Im-3m (229) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.748297850000000 3.748297850000000 3.748297850000000 b 3.748297850000000 -3.748297850000000 3.748297850000000 c 3.748297850000000 3.748297850000000 -3.748297850000000 Atomic positions (fractional): *1 B 0.50000000000000 0.00000000000000 0.50000000000000 10.811 2 B 0.00000000000000 0.50000000000000 0.50000000000000 10.811 3 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 *4 N 0.00000000000000 0.32047219427754 0.32047219427754 14.007 5 N 0.00000000000000 0.67952780572246 0.67952780572246 14.007 6 N 0.32047219427754 0.00000000000000 0.32047219427754 14.007 7 N 0.67952780572246 0.00000000000000 0.67952780572246 14.007 8 N 0.67952780572246 0.67952780572246 0.00000000000000 14.007 9 N 0.32047219427754 0.32047219427754 0.00000000000000 14.007 *10 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 *11 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 12 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 13 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 14 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.496595700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.496595700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.496595700000000 Atomic positions (fractional): *1 B 0.00000000000000 0.50000000000000 0.00000000000000 10.811 > 1 2 B 0.50000000000000 0.00000000000000 0.00000000000000 10.811 > 2 3 B 0.00000000000000 0.00000000000000 0.50000000000000 10.811 > 3 4 B 0.50000000000000 0.00000000000000 0.50000000000000 10.811 > 1 5 B 0.00000000000000 0.50000000000000 0.50000000000000 10.811 > 2 6 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 > 3 *7 N 0.32047219427754 0.00000000000000 0.00000000000000 14.007 > 4 8 N 0.67952780572246 0.00000000000000 0.00000000000000 14.007 > 5 9 N 0.00000000000000 0.32047219427754 0.00000000000000 14.007 > 6 10 N 0.00000000000000 0.67952780572246 0.00000000000000 14.007 > 7 11 N 0.00000000000000 0.00000000000000 0.67952780572246 14.007 > 8 12 N 0.00000000000000 0.00000000000000 0.32047219427754 14.007 > 9 13 N 0.82047219427754 0.50000000000000 0.50000000000000 14.007 > 4 14 N 0.17952780572246 0.50000000000000 0.50000000000000 14.007 > 5 15 N 0.50000000000000 0.82047219427754 0.50000000000000 14.007 > 6 16 N 0.50000000000000 0.17952780572246 0.50000000000000 14.007 > 7 17 N 0.50000000000000 0.50000000000000 0.17952780572246 14.007 > 8 18 N 0.50000000000000 0.50000000000000 0.82047219427754 14.007 > 9 *19 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 10 20 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 10 *21 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 11 22 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 12 23 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 13 24 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 14 25 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 11 26 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 12 27 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 13 28 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.496595700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.496595700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.496595700000000 Atomic positions (fractional): *1 B 0.00000000000000 0.50000000000000 0.00000000000000 10.811 > 1 2 B 0.50000000000000 0.00000000000000 0.00000000000000 10.811 > 2 3 B 0.00000000000000 0.00000000000000 0.50000000000000 10.811 > 3 4 B 0.50000000000000 0.00000000000000 0.50000000000000 10.811 > 1 5 B 0.00000000000000 0.50000000000000 0.50000000000000 10.811 > 2 6 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 > 3 *7 N 0.32047219427754 0.00000000000000 0.00000000000000 14.007 > 4 8 N 0.67952780572246 0.00000000000000 0.00000000000000 14.007 > 5 9 N 0.00000000000000 0.32047219427754 0.00000000000000 14.007 > 6 10 N 0.00000000000000 0.67952780572246 0.00000000000000 14.007 > 7 11 N 0.00000000000000 0.00000000000000 0.67952780572246 14.007 > 8 12 N 0.00000000000000 0.00000000000000 0.32047219427754 14.007 > 9 13 N 0.82047219427754 0.50000000000000 0.50000000000000 14.007 > 4 14 N 0.17952780572246 0.50000000000000 0.50000000000000 14.007 > 5 15 N 0.50000000000000 0.82047219427754 0.50000000000000 14.007 > 6 16 N 0.50000000000000 0.17952780572246 0.50000000000000 14.007 > 7 17 N 0.50000000000000 0.50000000000000 0.17952780572246 14.007 > 8 18 N 0.50000000000000 0.50000000000000 0.82047219427754 14.007 > 9 *19 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 10 20 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 10 *21 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 11 22 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 12 23 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 13 24 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 14 25 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 11 26 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 12 27 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 13 28 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2026476 0.0000000 0.0000000 0.0000000 4.2026476 0.0000000 0.0000000 0.0000000 4.2026476 -------------------------- Born effective charges -------------------------- 1 B -0.4702072 0.0000000 0.0000000 0.0000000 3.0028027 0.0000000 0.0000000 0.0000000 -0.4702072 2 B 3.0028027 0.0000000 0.0000000 0.0000000 -0.4702072 0.0000000 0.0000000 0.0000000 -0.4702072 3 B -0.4702072 0.0000000 0.0000000 0.0000000 -0.4702072 0.0000000 0.0000000 0.0000000 3.0028027 4 N -2.8938239 0.0000000 0.0000000 0.0000000 -1.8538822 0.0000000 0.0000000 0.0000000 -1.8538822 5 N -2.8938239 0.0000000 0.0000000 0.0000000 -1.8538822 0.0000000 0.0000000 0.0000000 -1.8538822 6 N -1.8538822 0.0000000 0.0000000 0.0000000 -2.8938239 0.0000000 0.0000000 0.0000000 -1.8538822 7 N -1.8538822 0.0000000 0.0000000 0.0000000 -2.8938239 0.0000000 0.0000000 0.0000000 -1.8538822 8 N -1.8538822 0.0000000 0.0000000 0.0000000 -1.8538822 0.0000000 0.0000000 0.0000000 -2.8938239 9 N -1.8538822 0.0000000 0.0000000 0.0000000 -1.8538822 0.0000000 0.0000000 0.0000000 -2.8938239 10 Na 1.2007826 0.0000000 0.0000000 0.0000000 1.2007826 0.0000000 0.0000000 0.0000000 1.2007826 11 Sr 2.4850014 0.0835341 -0.0835341 0.0835341 2.4850014 0.0835341 -0.0835341 0.0835341 2.4850014 12 Sr 2.4850014 -0.0835341 -0.0835341 -0.0835341 2.4850014 -0.0835341 -0.0835341 -0.0835341 2.4850014 13 Sr 2.4850014 -0.0835341 0.0835341 -0.0835341 2.4850014 0.0835341 0.0835341 0.0835341 2.4850014 14 Sr 2.4850014 0.0835341 0.0835341 0.0835341 2.4850014 -0.0835341 0.0835341 -0.0835341 2.4850014 ---------------------------------------------------------------------------- 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: 84/84 Permutation basis: 2022/2022 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 73 Number of blocks in projector: 73 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: 53 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 20 Use standard eigh solver. Tree of FC basis block matrices: - (73, 66), data: False |-- (20, 19), data: True |-- (53, 47), data: True ----- Solver_atoms: 1 -- 28 / 28 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.006 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.006 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 84/84 Permutation basis: 2022/2022 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 73 Number of blocks in projector: 73 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: 53 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 20 Use standard eigh solver. Tree of FC basis block matrices: - (73, 66), data: False |-- (20, 19), data: True |-- (53, 47), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:46:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:46:20]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Im-3m (229) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.748297850000000 3.748297850000000 3.748297850000000 b 3.748297850000000 -3.748297850000000 3.748297850000000 c 3.748297850000000 3.748297850000000 -3.748297850000000 Atomic positions (fractional): 1 B 0.50000000000000 0.00000000000000 0.50000000000000 10.811 2 B 0.00000000000000 0.50000000000000 0.50000000000000 10.811 3 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 4 N 0.00000000000000 0.32047219427754 0.32047219427754 14.007 5 N 0.00000000000000 0.67952780572246 0.67952780572246 14.007 6 N 0.32047219427754 0.00000000000000 0.32047219427754 14.007 7 N 0.67952780572246 0.00000000000000 0.67952780572246 14.007 8 N 0.67952780572246 0.67952780572246 0.00000000000000 14.007 9 N 0.32047219427754 0.32047219427754 0.00000000000000 14.007 10 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 11 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 12 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 13 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 14 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.496595700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.496595700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.496595700000000 Atomic positions (fractional): 1 B 0.00000000000000 0.50000000000000 0.00000000000000 10.811 > 1 2 B 0.50000000000000 0.00000000000000 0.00000000000000 10.811 > 2 3 B 0.00000000000000 0.00000000000000 0.50000000000000 10.811 > 3 4 B 0.50000000000000 0.00000000000000 0.50000000000000 10.811 > 1 5 B 0.00000000000000 0.50000000000000 0.50000000000000 10.811 > 2 6 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 > 3 7 N 0.32047219427754 0.00000000000000 0.00000000000000 14.007 > 7 8 N 0.67952780572246 0.00000000000000 0.00000000000000 14.007 > 8 9 N 0.00000000000000 0.32047219427754 0.00000000000000 14.007 > 9 10 N 0.00000000000000 0.67952780572246 0.00000000000000 14.007 > 10 11 N 0.00000000000000 0.00000000000000 0.67952780572246 14.007 > 11 12 N 0.00000000000000 0.00000000000000 0.32047219427754 14.007 > 12 13 N 0.82047219427754 0.50000000000000 0.50000000000000 14.007 > 7 14 N 0.17952780572246 0.50000000000000 0.50000000000000 14.007 > 8 15 N 0.50000000000000 0.82047219427754 0.50000000000000 14.007 > 9 16 N 0.50000000000000 0.17952780572246 0.50000000000000 14.007 > 10 17 N 0.50000000000000 0.50000000000000 0.17952780572246 14.007 > 11 18 N 0.50000000000000 0.50000000000000 0.82047219427754 14.007 > 12 19 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 19 20 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 19 21 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 21 22 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 22 23 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 23 24 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 24 25 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 21 26 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 22 27 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 23 28 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2026476 0.0000000 0.0000000 0.0000000 4.2026476 0.0000000 0.0000000 0.0000000 4.2026476 -------------------------- Born effective charges -------------------------- 1 B -0.4702072 0.0000000 0.0000000 0.0000000 3.0028027 0.0000000 0.0000000 0.0000000 -0.4702072 2 B 3.0028027 0.0000000 0.0000000 0.0000000 -0.4702072 0.0000000 0.0000000 0.0000000 -0.4702072 3 B -0.4702072 0.0000000 0.0000000 0.0000000 -0.4702072 0.0000000 0.0000000 0.0000000 3.0028027 4 N -2.8938239 0.0000000 0.0000000 0.0000000 -1.8538822 0.0000000 0.0000000 0.0000000 -1.8538822 5 N -2.8938239 0.0000000 0.0000000 0.0000000 -1.8538822 0.0000000 0.0000000 0.0000000 -1.8538822 6 N -1.8538822 0.0000000 0.0000000 0.0000000 -2.8938239 0.0000000 0.0000000 0.0000000 -1.8538822 7 N -1.8538822 0.0000000 0.0000000 0.0000000 -2.8938239 0.0000000 0.0000000 0.0000000 -1.8538822 8 N -1.8538822 0.0000000 0.0000000 0.0000000 -1.8538822 0.0000000 0.0000000 0.0000000 -2.8938239 9 N -1.8538822 0.0000000 0.0000000 0.0000000 -1.8538822 0.0000000 0.0000000 0.0000000 -2.8938239 10 Na 1.2007826 0.0000000 0.0000000 0.0000000 1.2007826 0.0000000 0.0000000 0.0000000 1.2007826 11 Sr 2.4850014 0.0835341 -0.0835341 0.0835341 2.4850014 0.0835341 -0.0835341 0.0835341 2.4850014 12 Sr 2.4850014 -0.0835341 -0.0835341 -0.0835341 2.4850014 -0.0835341 -0.0835341 -0.0835341 2.4850014 13 Sr 2.4850014 -0.0835341 0.0835341 -0.0835341 2.4850014 0.0835341 0.0835341 0.0835341 2.4850014 14 Sr 2.4850014 0.0835341 0.0835341 0.0835341 2.4850014 -0.0835341 0.0835341 -0.0835341 2.4850014 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 21, 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: -0.00000071 (xxx) -0.00000071 (xxx) -0.00000071 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:46:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:46:22]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Im-3m (229) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.748297850000000 3.748297850000000 3.748297850000000 b 3.748297850000000 -3.748297850000000 3.748297850000000 c 3.748297850000000 3.748297850000000 -3.748297850000000 Atomic positions (fractional): 1 B 0.50000000000000 0.00000000000000 0.50000000000000 10.811 2 B 0.00000000000000 0.50000000000000 0.50000000000000 10.811 3 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 4 N 0.00000000000000 0.32047219427754 0.32047219427754 14.007 5 N 0.00000000000000 0.67952780572246 0.67952780572246 14.007 6 N 0.32047219427754 0.00000000000000 0.32047219427754 14.007 7 N 0.67952780572246 0.00000000000000 0.67952780572246 14.007 8 N 0.67952780572246 0.67952780572246 0.00000000000000 14.007 9 N 0.32047219427754 0.32047219427754 0.00000000000000 14.007 10 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 11 Sr 0.00000000000000 0.50000000000000 0.00000000000000 87.620 12 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 13 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 14 Sr 0.50000000000000 0.00000000000000 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.496595700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.496595700000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.496595700000000 Atomic positions (fractional): 1 B 0.00000000000000 0.50000000000000 0.00000000000000 10.811 > 1 2 B 0.50000000000000 0.00000000000000 0.00000000000000 10.811 > 2 3 B 0.00000000000000 0.00000000000000 0.50000000000000 10.811 > 3 4 B 0.50000000000000 0.00000000000000 0.50000000000000 10.811 > 1 5 B 0.00000000000000 0.50000000000000 0.50000000000000 10.811 > 2 6 B 0.50000000000000 0.50000000000000 0.00000000000000 10.811 > 3 7 N 0.32047219427754 0.00000000000000 0.00000000000000 14.007 > 7 8 N 0.67952780572246 0.00000000000000 0.00000000000000 14.007 > 8 9 N 0.00000000000000 0.32047219427754 0.00000000000000 14.007 > 9 10 N 0.00000000000000 0.67952780572246 0.00000000000000 14.007 > 10 11 N 0.00000000000000 0.00000000000000 0.67952780572246 14.007 > 11 12 N 0.00000000000000 0.00000000000000 0.32047219427754 14.007 > 12 13 N 0.82047219427754 0.50000000000000 0.50000000000000 14.007 > 7 14 N 0.17952780572246 0.50000000000000 0.50000000000000 14.007 > 8 15 N 0.50000000000000 0.82047219427754 0.50000000000000 14.007 > 9 16 N 0.50000000000000 0.17952780572246 0.50000000000000 14.007 > 10 17 N 0.50000000000000 0.50000000000000 0.17952780572246 14.007 > 11 18 N 0.50000000000000 0.50000000000000 0.82047219427754 14.007 > 12 19 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 19 20 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 19 21 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 21 22 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 22 23 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 23 24 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 24 25 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 21 26 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 22 27 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 23 28 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2026476 0.0000000 0.0000000 0.0000000 4.2026476 0.0000000 0.0000000 0.0000000 4.2026476 -------------------------- Born effective charges -------------------------- 1 B -0.4702072 0.0000000 0.0000000 0.0000000 3.0028027 0.0000000 0.0000000 0.0000000 -0.4702072 2 B 3.0028027 0.0000000 0.0000000 0.0000000 -0.4702072 0.0000000 0.0000000 0.0000000 -0.4702072 3 B -0.4702072 0.0000000 0.0000000 0.0000000 -0.4702072 0.0000000 0.0000000 0.0000000 3.0028027 4 N -2.8938239 0.0000000 0.0000000 0.0000000 -1.8538822 0.0000000 0.0000000 0.0000000 -1.8538822 5 N -2.8938239 0.0000000 0.0000000 0.0000000 -1.8538822 0.0000000 0.0000000 0.0000000 -1.8538822 6 N -1.8538822 0.0000000 0.0000000 0.0000000 -2.8938239 0.0000000 0.0000000 0.0000000 -1.8538822 7 N -1.8538822 0.0000000 0.0000000 0.0000000 -2.8938239 0.0000000 0.0000000 0.0000000 -1.8538822 8 N -1.8538822 0.0000000 0.0000000 0.0000000 -1.8538822 0.0000000 0.0000000 0.0000000 -2.8938239 9 N -1.8538822 0.0000000 0.0000000 0.0000000 -1.8538822 0.0000000 0.0000000 0.0000000 -2.8938239 10 Na 1.2007826 0.0000000 0.0000000 0.0000000 1.2007826 0.0000000 0.0000000 0.0000000 1.2007826 11 Sr 2.4850014 0.0835341 -0.0835341 0.0835341 2.4850014 0.0835341 -0.0835341 0.0835341 2.4850014 12 Sr 2.4850014 -0.0835341 -0.0835341 -0.0835341 2.4850014 -0.0835341 -0.0835341 -0.0835341 2.4850014 13 Sr 2.4850014 -0.0835341 0.0835341 -0.0835341 2.4850014 0.0835341 0.0835341 0.0835341 2.4850014 14 Sr 2.4850014 0.0835341 0.0835341 0.0835341 2.4850014 -0.0835341 0.0835341 -0.0835341 2.4850014 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000071 (xxx) -0.00000071 (xxx) -0.00000071 (xxx) 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 ... [ 9 9 9 ] 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: 0.70, Number of G-points: 321, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.306 ( 0.000 0.000 0.000) 0.000 2.306 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 4.058 ( 0.000 0.000 0.000) 0.000 4.058 ( 0.000 0.000 0.000) 0.000 4.058 ( 0.000 0.000 0.000) 0.000 4.114 ( 0.000 0.000 0.000) 0.000 4.114 ( 0.000 0.000 0.000) 0.000 4.114 ( 0.000 0.000 0.000) 0.000 5.490 ( 0.000 0.000 0.000) 0.000 5.490 ( 0.000 0.000 0.000) 0.000 5.490 ( 0.000 0.000 0.000) 0.000 6.395 ( 0.000 0.000 0.000) 0.000 6.395 ( 0.000 0.000 0.000) 0.000 6.395 ( 0.000 0.000 0.000) 0.000 6.502 ( 0.000 0.000 0.000) 0.000 6.502 ( 0.000 0.000 0.000) 0.000 6.502 ( 0.000 0.000 0.000) 0.000 7.013 ( 0.000 0.000 0.000) 0.000 7.013 ( 0.000 0.000 0.000) 0.000 7.013 ( 0.000 0.000 0.000) 0.000 8.617 ( 0.000 0.000 0.000) 0.000 8.617 ( 0.000 0.000 0.000) 0.000 8.617 ( 0.000 0.000 0.000) 0.000 9.640 ( 0.000 0.000 0.000) 0.000 9.640 ( 0.000 0.000 0.000) 0.000 9.640 ( 0.000 0.000 0.000) 0.000 17.196 ( 0.000 0.000 0.000) 0.000 17.196 ( 0.000 0.000 0.000) 0.000 17.196 ( 0.000 0.000 0.000) 0.000 17.300 ( 0.000 0.000 0.000) 0.000 17.300 ( 0.000 0.000 0.000) 0.000 17.300 ( 0.000 0.000 0.000) 0.000 31.358 ( 0.000 0.000 0.000) 0.000 31.358 ( 0.000 0.000 0.000) 0.000 31.591 ( 0.000 0.000 0.000) 0.000 50.810 ( 0.000 0.000 0.000) 0.000 50.810 ( 0.000 0.000 0.000) 0.000 50.810 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 0.000 20.577 20.577) 29.101 0.965 ( 0.000 31.243 31.243) 44.184 1.166 ( 0.000 38.322 38.322) 54.196 2.309 ( 0.000 0.081 0.081) 0.115 2.379 ( 0.000 4.777 4.777) 6.756 2.908 ( 0.000 3.060 3.060) 4.328 4.016 ( 0.000 -2.866 -2.866) 4.054 4.041 ( 0.000 -1.676 -1.676) 2.370 4.082 ( 0.000 -2.178 -2.178) 3.080 4.127 ( 0.000 3.832 3.832) 5.420 4.138 ( 0.000 1.954 1.954) 2.763 4.175 ( 0.000 4.369 4.369) 6.178 5.504 ( 0.000 0.953 0.953) 1.347 5.600 ( 0.000 7.107 7.107) 10.051 6.269 ( 0.000 -6.134 -6.134) 8.674 6.276 ( 0.000 -5.983 -5.983) 8.461 6.317 ( 0.000 -4.821 -4.821) 6.819 6.538 ( 0.000 2.159 2.159) 3.053 6.586 ( 0.000 3.777 3.777) 5.342 6.596 ( 0.000 4.383 4.383) 6.199 6.632 ( 0.000 3.962 3.962) 5.602 7.050 ( 0.000 2.268 2.268) 3.208 7.064 ( 0.000 3.053 3.053) 4.318 8.150 ( 0.000 -3.693 -3.693) 5.222 8.575 ( 0.000 -2.905 -2.905) 4.108 8.613 ( 0.000 -0.300 -0.300) 0.424 9.506 ( 0.000 -8.853 -8.853) 12.520 9.558 ( 0.000 -5.321 -5.321) 7.525 9.563 ( 0.000 -4.974 -4.974) 7.034 10.550 ( 0.000 -4.817 -4.817) 6.813 17.192 ( 0.000 -0.313 -0.313) 0.442 17.197 ( 0.000 0.073 0.073) 0.104 17.291 ( 0.000 -0.579 -0.579) 0.820 17.308 ( 0.000 0.472 0.472) 0.668 17.312 ( 0.000 0.722 0.722) 1.021 17.394 ( 0.000 0.443 0.443) 0.627 31.339 ( 0.000 -1.253 -1.253) 1.771 31.355 ( 0.000 -0.161 -0.161) 0.228 31.577 ( 0.000 -0.922 -0.922) 1.304 50.823 ( 0.000 0.888 0.888) 1.256 50.849 ( 0.000 2.525 2.525) 3.571 51.756 ( 0.000 2.358 2.358) 3.335 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 0.000 17.308 17.308) 24.478 1.821 ( 0.000 26.175 26.175) 37.017 2.241 ( 0.000 33.603 33.603) 47.522 2.299 ( 0.000 -0.941 -0.941) 1.331 2.573 ( 0.000 8.028 8.028) 11.353 3.039 ( 0.000 5.630 5.630) 7.962 3.886 ( 0.000 -5.894 -5.894) 8.336 3.950 ( 0.000 -4.460 -4.460) 6.307 3.988 ( 0.000 -4.066 -4.066) 5.750 4.220 ( 0.000 3.212 3.212) 4.543 4.242 ( 0.000 3.614 3.614) 5.111 4.363 ( 0.000 7.483 7.483) 10.583 5.548 ( 0.000 1.998 1.998) 2.825 5.850 ( 0.000 6.366 6.366) 9.003 6.074 ( 0.000 -7.322 -7.322) 10.355 6.117 ( 0.000 -0.881 -0.881) 1.246 6.142 ( 0.000 -6.454 -6.454) 9.128 6.620 ( 0.000 3.292 3.292) 4.656 6.705 ( 0.000 4.071 4.071) 5.758 6.739 ( 0.000 5.181 5.181) 7.327 6.806 ( 0.000 7.365 7.365) 10.416 7.141 ( 0.000 3.957 3.957) 5.597 7.175 ( 0.000 4.337 4.337) 6.133 7.991 ( 0.000 -6.864 -6.864) 9.707 8.443 ( 0.000 -5.980 -5.980) 8.456 8.600 ( 0.000 -0.622 -0.622) 0.879 9.138 ( 0.000 -15.387 -15.387) 21.761 9.347 ( 0.000 -8.453 -8.453) 11.954 9.374 ( 0.000 -7.042 -7.042) 9.959 10.349 ( 0.000 -8.424 -8.424) 11.913 17.176 ( 0.000 -0.816 -0.816) 1.154 17.200 ( 0.000 0.103 0.103) 0.145 17.272 ( 0.000 -0.555 -0.555) 0.784 17.326 ( 0.000 0.707 0.707) 1.000 17.335 ( 0.000 0.719 0.719) 1.017 17.415 ( 0.000 1.007 1.007) 1.424 31.290 ( 0.000 -1.923 -1.923) 2.720 31.352 ( 0.000 -0.034 -0.034) 0.049 31.538 ( 0.000 -1.637 -1.637) 2.316 50.858 ( 0.000 1.340 1.340) 1.895 50.947 ( 0.000 3.869 3.869) 5.472 51.848 ( 0.000 3.612 3.612) 5.108 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 0.000 12.431 12.431) 17.581 2.246 ( 0.000 -2.672 -2.672) 3.778 2.504 ( 0.000 19.737 19.737) 27.912 2.835 ( 0.000 9.344 9.344) 13.214 3.123 ( 0.000 25.328 25.328) 35.819 3.229 ( 0.000 6.886 6.886) 9.739 3.673 ( 0.000 -8.260 -8.260) 11.681 3.779 ( 0.000 -6.980 -6.980) 9.871 3.847 ( 0.000 -5.345 -5.345) 7.559 4.311 ( 0.000 2.644 2.644) 3.739 4.313 ( 0.000 0.713 0.713) 1.009 4.581 ( 0.000 6.765 6.765) 9.567 5.619 ( 0.000 2.719 2.719) 3.845 5.808 ( 0.000 -4.526 -4.526) 6.401 5.867 ( 0.000 -6.197 -6.197) 8.764 5.960 ( 0.000 -5.513 -5.513) 7.796 6.353 ( 0.000 11.224 11.224) 15.873 6.727 ( 0.000 3.712 3.712) 5.250 6.816 ( 0.000 3.235 3.235) 4.574 6.891 ( 0.000 4.729 4.729) 6.687 7.038 ( 0.000 7.750 7.750) 10.961 7.301 ( 0.000 7.183 7.183) 10.158 7.328 ( 0.000 6.281 6.281) 8.883 7.758 ( 0.000 -8.488 -8.488) 12.003 8.220 ( 0.000 -9.011 -9.011) 12.743 8.532 ( 0.000 -8.922 -8.922) 12.617 8.678 ( 0.000 -9.947 -9.947) 14.067 9.094 ( 0.000 -7.882 -7.882) 11.146 9.190 ( 0.000 -4.732 -4.732) 6.692 10.077 ( 0.000 -9.258 -9.258) 13.093 17.147 ( 0.000 -0.992 -0.992) 1.403 17.203 ( 0.000 0.081 0.081) 0.115 17.261 ( 0.000 -0.217 -0.217) 0.307 17.346 ( 0.000 0.606 0.606) 0.857 17.351 ( 0.000 0.367 0.367) 0.520 17.449 ( 0.000 1.096 1.096) 1.550 31.234 ( 0.000 -1.696 -1.696) 2.398 31.357 ( 0.000 0.477 0.477) 0.674 31.484 ( 0.000 -1.959 -1.959) 2.770 50.896 ( 0.000 1.158 1.158) 1.637 51.060 ( 0.000 3.403 3.403) 4.813 51.953 ( 0.000 3.175 3.175) 4.490 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 0.000 6.987 6.987) 9.881 2.144 ( 0.000 -3.933 -3.933) 5.562 2.973 ( 0.000 10.848 10.848) 15.342 3.112 ( 0.000 8.956 8.956) 12.665 3.414 ( 0.000 -8.735 -8.735) 12.353 3.426 ( 0.000 5.753 5.753) 8.136 3.558 ( 0.000 -6.709 -6.709) 9.487 3.684 ( 0.000 -5.094 -5.094) 7.204 3.695 ( 0.000 11.846 11.846) 16.752 4.276 ( 0.000 -2.518 -2.518) 3.561 4.366 ( 0.000 0.999 0.999) 1.413 4.733 ( 0.000 2.917 2.917) 4.126 5.700 ( 0.000 2.430 2.430) 3.436 5.705 ( 0.000 -1.920 -1.920) 2.715 5.734 ( 0.000 -2.449 -2.449) 3.463 5.827 ( 0.000 -3.269 -3.269) 4.623 6.604 ( 0.000 4.605 4.605) 6.512 6.819 ( 0.000 1.994 1.994) 2.819 6.886 ( 0.000 1.310 1.310) 1.853 6.997 ( 0.000 2.024 2.024) 2.863 7.238 ( 0.000 5.284 5.284) 7.473 7.522 ( 0.000 -6.433 -6.433) 9.098 7.562 ( 0.000 9.077 9.077) 12.837 7.582 ( 0.000 11.490 11.490) 16.249 7.924 ( 0.000 -10.200 -10.200) 14.425 8.064 ( 0.000 -16.003 -16.003) 22.631 8.606 ( 0.000 -0.338 -0.338) 0.478 8.920 ( 0.000 -3.290 -3.290) 4.653 9.111 ( 0.000 -0.840 -0.840) 1.188 9.853 ( 0.000 -4.688 -4.688) 6.630 17.124 ( 0.000 -0.435 -0.435) 0.615 17.205 ( 0.000 0.030 0.030) 0.042 17.258 ( 0.000 -0.044 -0.044) 0.062 17.358 ( 0.000 0.110 0.110) 0.156 17.359 ( 0.000 0.236 0.236) 0.333 17.473 ( 0.000 0.455 0.455) 0.644 31.197 ( 0.000 -0.671 -0.671) 0.949 31.382 ( 0.000 1.190 1.190) 1.683 31.427 ( 0.000 -1.779 -1.779) 2.515 50.921 ( 0.000 0.452 0.452) 0.639 51.133 ( 0.000 1.344 1.344) 1.901 52.021 ( 0.000 1.254 1.254) 1.773 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 21.786 21.786 16.544) 34.971 1.355 ( 24.706 24.706 15.729) 38.317 2.029 ( 7.367 7.367 55.281) 56.255 2.318 ( 4.893 4.893 -4.218) 8.104 2.499 ( 0.857 0.857 10.169) 10.241 3.000 ( 2.074 2.074 7.127) 7.707 3.901 ( -1.332 -1.332 -9.757) 9.937 3.976 ( 3.857 3.857 -11.248) 12.501 4.087 ( -1.258 -1.258 -0.259) 1.798 4.139 ( 1.346 1.346 0.646) 2.010 4.250 ( -1.874 -1.874 12.012) 12.301 4.289 ( -1.284 -1.284 11.826) 11.965 5.626 ( 7.057 7.057 1.709) 10.126 5.694 ( 8.474 8.474 2.760) 12.298 6.118 ( -3.722 -3.722 -8.494) 9.992 6.143 ( -1.779 -1.779 -9.492) 9.820 6.192 ( -3.988 -3.988 -6.604) 8.685 6.620 ( 3.879 3.879 3.194) 6.347 6.672 ( 1.571 1.571 6.710) 7.068 6.689 ( 2.460 2.460 4.753) 5.890 6.743 ( -4.331 -4.331 15.497) 16.663 7.118 ( 2.484 2.484 3.133) 4.706 7.136 ( 2.454 2.454 4.765) 5.895 8.038 ( 0.406 0.406 -11.688) 11.702 8.532 ( -3.934 -3.934 -1.632) 5.798 8.565 ( -2.960 -2.960 -0.600) 4.230 9.252 ( -7.768 -7.768 -16.791) 20.065 9.418 ( -4.221 -4.221 -8.873) 10.694 9.430 ( -3.910 -3.910 -7.892) 9.636 10.412 ( -3.074 -3.074 -10.275) 11.157 17.188 ( -0.587 -0.587 -0.005) 0.831 17.190 ( -0.514 -0.514 -0.143) 0.740 17.272 ( -1.030 -1.030 -0.666) 1.602 17.327 ( 0.986 0.986 0.665) 1.545 17.334 ( 1.011 1.011 1.128) 1.821 17.405 ( 0.624 0.624 0.502) 1.014 31.318 ( -1.233 -1.233 -1.014) 2.017 31.338 ( -1.126 -1.126 0.016) 1.592 31.550 ( -0.969 -0.969 -1.629) 2.128 50.869 ( -0.088 -0.088 3.528) 3.530 50.893 ( 0.301 0.301 4.546) 4.566 51.823 ( 4.755 4.755 1.548) 6.900 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 25.330 9.741 12.815) 30.012 2.077 ( 3.736 36.135 9.334) 37.508 2.313 ( 8.079 3.604 -5.118) 10.221 2.694 ( -0.595 6.896 8.658) 11.085 2.909 ( 2.203 7.662 46.212) 46.895 3.173 ( 1.157 2.584 11.184) 11.537 3.702 ( -2.092 -1.505 -13.992) 14.228 3.831 ( 3.942 3.298 -15.452) 16.284 3.998 ( 2.695 -8.979 -0.036) 9.375 4.208 ( -4.082 5.296 0.062) 6.686 4.361 ( -2.108 -7.484 12.061) 14.350 4.487 ( -5.131 0.632 13.836) 14.770 5.695 ( 13.262 1.831 1.754) 13.502 5.843 ( -1.006 0.369 -4.219) 4.353 5.930 ( -2.060 -4.148 -8.699) 9.855 6.019 ( -0.212 -2.426 -7.276) 7.672 6.121 ( 2.320 17.612 -1.811) 17.857 6.728 ( 4.542 2.514 4.876) 7.122 6.786 ( 2.259 2.364 4.389) 5.473 6.825 ( 0.965 4.919 5.211) 7.231 6.945 ( -4.678 -0.809 15.355) 16.072 7.216 ( 1.192 4.469 3.710) 5.929 7.276 ( 0.998 2.464 9.466) 9.832 7.827 ( 1.734 0.021 -16.581) 16.672 8.378 ( -1.077 -11.533 -2.550) 11.860 8.532 ( -6.803 -1.453 -1.516) 7.120 8.815 ( -6.474 -11.942 -20.350) 24.467 9.199 ( -1.507 -6.104 -9.183) 11.129 9.253 ( -1.228 -3.962 -6.553) 7.756 10.171 ( -2.580 -5.836 -12.518) 14.051 17.166 ( -0.073 -1.513 -0.436) 1.576 17.188 ( -1.581 -0.089 0.053) 1.585 17.249 ( -1.765 -0.769 -0.413) 1.969 17.352 ( 1.568 1.020 0.616) 1.970 17.363 ( 1.895 0.547 0.964) 2.195 17.429 ( 0.085 1.316 0.770) 1.527 31.271 ( 0.011 -2.887 -0.636) 2.956 31.334 ( -2.221 0.087 0.340) 2.249 31.503 ( -1.112 -1.724 -2.011) 2.873 50.907 ( 0.763 -1.710 3.874) 4.303 50.991 ( -2.801 2.145 5.041) 6.153 51.927 ( 5.241 5.824 1.379) 7.956 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( 16.817 7.560 6.913) 19.691 2.263 ( 11.040 0.954 -5.152) 12.220 2.655 ( 0.741 28.327 2.682) 28.463 2.943 ( 0.515 13.041 4.622) 13.845 3.388 ( 1.160 1.569 12.083) 12.240 3.458 ( -2.795 -1.698 -13.961) 14.339 3.583 ( -0.126 2.615 24.605) 24.744 3.629 ( 2.637 1.377 -7.836) 8.382 3.838 ( 2.003 -11.968 -0.164) 12.136 4.275 ( -5.651 4.470 -1.109) 7.290 4.371 ( -3.595 -12.236 8.802) 15.496 4.679 ( -6.325 -1.834 12.088) 13.765 5.730 ( -0.773 -2.043 -4.635) 5.124 5.742 ( 7.009 1.563 -0.620) 7.208 5.766 ( -0.483 -1.920 -5.191) 5.555 5.894 ( 6.784 -1.761 -4.350) 8.249 6.445 ( 3.560 21.219 -0.087) 21.516 6.824 ( 4.249 1.437 3.056) 5.427 6.873 ( 2.018 2.381 2.282) 3.866 6.956 ( 0.945 4.065 2.776) 5.013 7.119 ( -1.154 5.588 2.208) 6.118 7.382 ( -3.233 8.991 5.226) 10.890 7.503 ( -0.531 0.512 17.699) 17.715 7.582 ( 2.585 1.368 -14.805) 15.091 8.124 ( -2.036 -15.930 -3.956) 16.539 8.255 ( -4.173 -14.305 -18.537) 23.783 8.553 ( -7.537 -0.544 -2.026) 7.823 9.002 ( 1.620 -4.548 -5.610) 7.401 9.155 ( 2.719 -0.925 -1.487) 3.234 9.904 ( -2.901 -5.041 -10.994) 12.438 17.138 ( -0.034 -1.312 -0.272) 1.340 17.188 ( -1.881 -0.132 0.136) 1.891 17.237 ( -2.335 -0.335 -0.087) 2.360 17.372 ( 1.947 0.620 0.335) 2.071 17.378 ( 2.294 0.059 0.573) 2.365 17.459 ( -0.135 1.195 0.475) 1.293 31.226 ( 0.325 -2.642 0.279) 2.676 31.351 ( -2.095 0.824 1.032) 2.477 31.444 ( -1.383 -2.007 -1.979) 3.140 50.934 ( 0.153 -2.028 3.341) 3.911 51.084 ( -3.854 0.926 3.839) 5.518 52.019 ( 5.301 4.679 0.027) 7.070 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( 10.802 1.935 -1.935) 11.143 2.214 ( 15.388 1.490 -1.490) 15.532 2.933 ( -0.624 13.644 -13.644) 19.305 3.139 ( 0.037 6.989 -6.989) 9.884 3.279 ( 0.765 6.081 -6.081) 8.634 3.433 ( 0.217 8.126 -8.126) 11.493 3.575 ( 2.887 -7.406 7.406) 10.864 3.681 ( -0.084 -5.299 5.299) 7.495 3.905 ( -1.190 -14.704 14.704) 20.829 4.297 ( -5.684 -1.073 1.073) 5.883 4.312 ( -4.998 -6.707 6.707) 10.721 4.760 ( -6.822 -7.151 7.151) 12.199 5.678 ( -0.351 1.271 -1.271) 1.831 5.693 ( 0.089 2.291 -2.291) 3.242 5.766 ( -2.396 1.407 -1.407) 3.114 5.849 ( 16.068 0.267 -0.267) 16.072 6.632 ( 4.616 5.517 -5.517) 9.065 6.848 ( 4.162 2.815 -2.815) 5.760 6.911 ( 2.091 0.069 -0.069) 2.093 7.010 ( 0.542 0.915 -0.915) 1.403 7.177 ( -0.228 11.453 -11.453) 16.199 7.410 ( -0.113 5.656 -5.656) 7.999 7.671 ( -3.020 2.657 -2.657) 4.821 7.762 ( -0.028 -11.028 11.028) 15.596 7.828 ( -4.982 0.418 -0.418) 5.017 7.890 ( -0.954 -6.397 6.397) 9.097 8.539 ( -7.897 0.523 -0.523) 7.932 8.923 ( 3.154 -0.006 0.006) 3.154 9.151 ( 5.247 -0.428 0.428) 5.282 9.767 ( -3.677 3.013 -3.013) 5.629 17.125 ( -0.036 -0.511 0.511) 0.724 17.188 ( -1.975 -0.157 0.157) 1.988 17.235 ( -2.520 -0.101 0.101) 2.524 17.379 ( 2.179 -0.018 0.018) 2.180 17.383 ( 2.254 -0.122 0.122) 2.260 17.472 ( -0.145 0.372 -0.372) 0.546 31.207 ( 0.417 -1.561 1.561) 2.247 31.389 ( -2.161 -0.185 0.185) 2.177 31.390 ( -1.335 -0.002 0.002) 1.335 50.944 ( -0.132 -2.603 2.603) 3.684 51.121 ( -4.203 -1.474 1.474) 4.692 52.056 ( 5.300 2.336 -2.336) 6.246 ======================= Grid point 21 (10/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.139 ( 13.893 13.893 2.454) 19.800 2.289 ( 18.086 18.086 3.532) 25.820 2.387 ( 12.394 12.394 -4.765) 18.164 2.823 ( 4.252 4.252 5.949) 8.459 3.388 ( 1.095 1.095 14.681) 14.762 3.442 ( -1.641 -1.641 -16.479) 16.642 3.565 ( 0.002 0.002 33.283) 33.283 3.635 ( 3.562 3.562 -12.829) 13.783 4.008 ( -4.218 -4.218 0.283) 5.972 4.134 ( -1.799 -1.799 -1.654) 3.035 4.463 ( -9.377 -9.377 11.344) 17.451 4.624 ( -6.346 -6.346 16.146) 18.473 5.740 ( -1.480 -1.480 -5.847) 6.211 5.774 ( -1.252 -1.252 -5.599) 5.872 5.782 ( -1.458 -1.458 -5.678) 6.041 6.129 ( 13.269 13.269 0.387) 18.769 6.136 ( 14.492 14.492 -3.889) 20.860 6.855 ( 4.244 4.244 2.974) 6.698 6.884 ( 2.793 2.793 2.770) 4.824 6.918 ( 2.939 2.939 2.978) 5.113 7.071 ( -1.071 -1.071 5.208) 5.424 7.278 ( 2.588 2.588 1.542) 3.971 7.497 ( -0.571 -0.571 19.085) 19.102 7.588 ( 2.707 2.707 -17.443) 17.858 8.239 ( -9.555 -9.555 -12.025) 18.088 8.401 ( -6.692 -6.692 -0.980) 9.515 8.423 ( -7.853 -7.853 -11.884) 16.266 9.055 ( -1.068 -1.068 -6.852) 7.016 9.186 ( 0.820 0.820 -1.128) 1.618 9.919 ( -4.414 -4.414 -13.697) 15.052 17.155 ( -0.957 -0.957 -0.501) 1.443 17.168 ( -1.090 -1.090 0.576) 1.645 17.219 ( -1.589 -1.589 -0.094) 2.249 17.383 ( 1.543 1.543 0.397) 2.218 17.403 ( 1.348 1.348 0.660) 2.017 17.443 ( 0.637 0.637 0.450) 1.006 31.264 ( -1.496 -1.496 0.722) 2.235 31.313 ( -1.222 -1.222 1.006) 2.000 31.448 ( -1.976 -1.976 -2.087) 3.488 50.968 ( -1.713 -1.713 4.436) 5.055 51.027 ( -1.937 -1.937 4.949) 5.657 52.026 ( 6.686 6.686 -0.560) 9.472 ======================= Grid point 22 (11/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.226 ( 16.896 5.186 -3.770) 18.072 2.447 ( 21.413 7.560 -4.317) 23.115 2.654 ( 3.799 22.717 -6.587) 23.955 3.006 ( 3.154 11.207 1.260) 11.710 3.207 ( -2.003 1.591 -11.796) 12.070 3.372 ( 1.886 3.032 -18.887) 19.221 3.638 ( 1.490 0.506 15.287) 15.368 3.863 ( 1.516 -13.310 0.009) 13.396 4.037 ( -3.295 -7.196 28.070) 29.164 4.126 ( -10.122 2.903 -2.390) 10.797 4.417 ( -9.801 -15.872 9.190) 20.795 4.742 ( -11.004 -9.102 13.842) 19.889 5.658 ( -0.204 0.686 -3.533) 3.605 5.672 ( -0.040 0.579 -4.818) 4.852 5.717 ( -1.760 0.207 -2.582) 3.131 6.154 ( 26.246 2.834 -1.759) 26.457 6.500 ( 6.060 24.142 -1.624) 24.944 6.888 ( 6.052 0.984 -9.169) 11.030 6.939 ( 3.181 1.848 1.238) 3.881 6.979 ( 0.333 4.589 -2.555) 5.263 7.040 ( 0.320 4.402 -7.796) 8.959 7.348 ( 1.375 4.247 -2.182) 4.969 7.497 ( -0.985 7.708 -0.079) 7.771 7.802 ( -2.059 -2.403 19.069) 19.330 7.845 ( -6.297 -7.948 -12.920) 16.423 8.123 ( -0.484 -18.603 -1.091) 18.642 8.370 ( -14.001 0.060 -1.078) 14.042 8.976 ( 2.986 0.343 -2.971) 4.226 9.240 ( 6.342 1.822 3.668) 7.549 9.676 ( -5.489 -1.154 -10.910) 12.268 17.134 ( -0.482 -0.975 0.124) 1.095 17.167 ( -1.464 -0.823 0.896) 1.903 17.201 ( -2.432 -0.815 0.196) 2.572 17.406 ( 1.987 0.903 0.156) 2.188 17.417 ( 2.073 0.171 -0.078) 2.082 17.459 ( -0.154 0.956 -0.190) 0.986 31.249 ( 0.336 -2.813 2.071) 3.509 31.334 ( -2.666 0.916 1.743) 3.314 31.387 ( -2.310 -2.160 -1.779) 3.629 50.988 ( -0.811 -3.915 4.375) 5.926 51.068 ( -5.254 -1.680 3.449) 6.506 52.093 ( 6.940 5.394 -2.942) 9.269 ======================= Grid point 31 (12/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( 10.205 10.205 -10.205) 17.676 2.610 ( 12.333 12.333 -14.042) 22.392 2.610 ( 13.473 13.473 -11.763) 22.392 3.098 ( 2.758 2.758 -4.264) 5.778 3.098 ( 3.762 3.762 -2.255) 5.778 3.161 ( 7.829 7.829 -7.829) 13.560 3.859 ( -6.347 -6.347 0.574) 8.994 3.859 ( -2.498 -2.498 8.271) 8.994 3.949 ( -2.110 -2.110 2.110) 3.655 4.321 ( -16.417 -16.417 5.570) 23.876 4.321 ( -9.186 -9.186 20.033) 23.876 4.764 ( -13.208 -13.208 13.208) 22.877 5.631 ( 1.685 1.685 -2.027) 3.129 5.631 ( 1.913 1.913 -1.571) 3.129 5.684 ( 0.464 0.464 -0.464) 0.804 6.419 ( 11.714 11.714 -11.714) 20.289 6.637 ( 6.287 6.287 -22.853) 24.522 6.637 ( 17.331 17.331 -0.765) 24.522 6.969 ( 2.319 2.319 -2.319) 4.017 6.995 ( 0.681 0.681 -3.028) 3.177 6.995 ( 2.246 2.246 0.101) 3.177 7.429 ( -0.853 -0.853 -6.997) 7.101 7.429 ( 4.380 4.380 3.470) 7.101 7.630 ( -0.171 -0.171 0.171) 0.295 8.111 ( -5.675 -5.675 5.675) 9.830 8.114 ( -10.678 -10.678 -0.443) 15.107 8.114 ( -3.264 -3.264 14.385) 15.108 8.980 ( 2.528 2.528 -2.528) 4.379 9.434 ( -2.834 -2.834 -10.340) 11.090 9.434 ( 5.949 5.949 7.226) 11.090 17.129 ( -0.585 -0.585 0.585) 1.013 17.174 ( -1.567 -1.567 0.433) 2.258 17.174 ( -0.811 -0.811 1.945) 2.258 17.429 ( 0.737 0.737 -1.229) 1.611 17.429 ( 1.065 1.065 -0.573) 1.611 17.454 ( 0.322 0.322 -0.322) 0.559 31.278 ( -2.000 -2.000 2.000) 3.465 31.336 ( -1.601 -1.601 -0.046) 2.265 31.336 ( -0.503 -0.503 2.150) 2.265 51.035 ( -4.410 -4.410 2.140) 6.594 51.035 ( -2.896 -2.896 5.167) 6.594 52.124 ( 5.599 5.599 -5.599) 9.698 ======================= Grid point 102 (13/35) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( 17.290 17.290 17.290) 29.947 1.949 ( 17.290 17.290 17.290) 29.947 2.464 ( 22.458 22.458 22.458) 38.898 2.522 ( 4.639 4.639 4.639) 8.034 2.522 ( 4.639 4.639 4.639) 8.034 3.098 ( 4.631 4.631 4.631) 8.022 3.797 ( -5.724 -5.724 -5.724) 9.915 4.054 ( -1.763 -1.763 -1.763) 3.054 4.054 ( -1.763 -1.763 -1.763) 3.054 4.176 ( 0.109 0.109 0.109) 0.189 4.176 ( 0.109 0.109 0.109) 0.189 4.300 ( 2.756 2.756 2.756) 4.773 5.843 ( 1.840 1.840 1.840) 3.186 5.843 ( 1.840 1.840 1.840) 3.186 5.978 ( -5.312 -5.312 -5.312) 9.201 6.130 ( 2.637 2.637 2.637) 4.567 6.130 ( 2.637 2.637 2.637) 4.567 6.695 ( 2.809 2.809 2.809) 4.865 6.767 ( 4.594 4.594 4.594) 7.957 6.767 ( 4.594 4.594 4.594) 7.957 6.775 ( 3.282 3.282 3.282) 5.685 7.211 ( 3.167 3.167 3.167) 5.485 7.211 ( 3.167 3.167 3.167) 5.485 7.983 ( -4.310 -4.310 -4.310) 7.465 8.430 ( -4.423 -4.423 -4.423) 7.661 8.430 ( -4.423 -4.423 -4.423) 7.661 8.920 ( -14.036 -14.036 -14.036) 24.311 9.279 ( -5.143 -5.143 -5.143) 8.909 9.279 ( -5.143 -5.143 -5.143) 8.909 10.251 ( -7.531 -7.531 -7.531) 13.044 17.171 ( -0.625 -0.625 -0.625) 1.083 17.171 ( -0.625 -0.625 -0.625) 1.083 17.236 ( -1.234 -1.234 -1.234) 2.137 17.367 ( 1.322 1.322 1.322) 2.289 17.367 ( 1.322 1.322 1.322) 2.289 17.423 ( 0.626 0.626 0.626) 1.084 31.294 ( -1.043 -1.043 -1.043) 1.806 31.294 ( -1.043 -1.043 -1.043) 1.806 31.509 ( -1.770 -1.770 -1.770) 3.065 50.904 ( 1.298 1.298 1.298) 2.249 50.904 ( 1.298 1.298 1.298) 2.249 51.963 ( 4.553 4.553 4.553) 7.885 ======================= Grid point 103 (14/35) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( 27.147 5.334 5.334) 28.175 2.529 ( 17.982 0.052 0.052) 17.982 2.531 ( 1.105 16.431 16.431) 23.263 2.826 ( -0.341 11.762 11.762) 16.638 3.157 ( 3.322 21.533 21.533) 30.633 3.270 ( 2.951 6.808 6.808) 10.070 3.582 ( -4.378 -8.387 -8.387) 12.643 3.900 ( 4.963 -7.704 -7.704) 11.972 3.920 ( 3.785 -6.169 -6.169) 9.511 4.169 ( -7.816 0.849 0.849) 7.908 4.224 ( -7.029 -0.281 -0.281) 7.040 4.429 ( -7.337 5.004 5.004) 10.194 5.775 ( -1.872 -3.979 -3.979) 5.930 5.794 ( -1.832 -2.435 -2.435) 3.901 5.824 ( -2.726 -4.811 -4.811) 7.329 6.168 ( 24.048 0.955 0.955) 24.086 6.443 ( 5.157 12.639 12.639) 18.603 6.837 ( 4.635 4.464 4.464) 7.832 6.871 ( 3.095 3.073 3.073) 5.335 6.923 ( 1.988 4.502 4.502) 6.670 6.938 ( -3.798 8.846 8.846) 13.074 7.302 ( 1.334 3.602 3.602) 5.265 7.334 ( 0.469 4.977 4.977) 7.054 7.799 ( 0.823 -7.508 -7.508) 10.649 8.195 ( -1.556 -9.575 -9.575) 13.630 8.345 ( -10.864 -6.285 -6.285) 14.037 8.483 ( -12.614 -11.831 -11.831) 20.953 9.117 ( 1.845 -4.742 -4.742) 6.956 9.190 ( -1.167 -1.002 -1.002) 1.835 9.993 ( -5.831 -9.260 -9.260) 14.336 17.146 ( -0.139 -0.900 -0.900) 1.280 17.159 ( -1.666 -0.280 -0.280) 1.712 17.206 ( -2.208 -0.719 -0.719) 2.430 17.398 ( 2.098 0.874 0.874) 2.435 17.402 ( 2.068 0.750 0.750) 2.324 17.446 ( -0.043 0.933 0.933) 1.320 31.244 ( 0.697 -1.532 -1.532) 2.276 31.298 ( -3.053 0.581 0.581) 3.162 31.449 ( -2.064 -2.203 -2.203) 3.736 50.916 ( 1.294 0.338 0.338) 1.380 50.977 ( -3.441 2.373 2.373) 4.807 52.085 ( 6.192 3.471 3.471) 7.901 ======================= Grid point 104 (15/35) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( 19.145 1.377 1.377) 19.244 2.533 ( 23.988 0.193 0.193) 23.990 2.920 ( -2.641 9.919 9.919) 14.275 3.167 ( 2.641 7.142 7.142) 10.440 3.348 ( -3.386 -3.885 -3.885) 6.454 3.481 ( 3.220 7.211 7.211) 10.695 3.634 ( 3.690 -9.444 -9.444) 13.856 3.662 ( -1.812 10.761 10.761) 15.327 3.720 ( 2.497 -6.745 -6.745) 9.861 4.159 ( -7.833 -3.300 -3.300) 9.118 4.191 ( -10.792 0.456 0.456) 10.811 4.546 ( -11.332 2.277 2.277) 11.780 5.690 ( -0.842 -1.452 -1.452) 2.219 5.715 ( -1.228 -2.173 -2.173) 3.309 5.738 ( -3.238 -1.077 -1.077) 3.578 6.189 ( 27.917 0.420 0.420) 27.924 6.732 ( 7.895 5.409 5.409) 10.993 6.930 ( 5.738 1.760 1.760) 6.254 6.942 ( 3.207 1.424 1.424) 3.787 7.016 ( 1.092 1.604 1.604) 2.518 7.220 ( -1.599 7.727 7.727) 11.044 7.439 ( -3.140 4.395 4.395) 6.963 7.538 ( -1.560 9.055 9.055) 12.901 7.602 ( 0.282 -2.609 -2.609) 3.700 7.877 ( -2.770 -11.306 -11.306) 16.227 7.937 ( -7.176 -14.499 -14.499) 21.724 8.379 ( -14.581 -0.653 -0.653) 14.610 9.018 ( 6.350 -1.751 -1.751) 6.815 9.216 ( 4.556 1.799 1.799) 5.218 9.753 ( -6.416 -5.563 -5.563) 10.152 17.124 ( -0.003 -0.431 -0.431) 0.609 17.154 ( -2.077 -0.088 -0.088) 2.080 17.193 ( -2.766 -0.191 -0.191) 2.779 17.415 ( 2.453 0.173 0.173) 2.465 17.416 ( 2.327 0.324 0.324) 2.371 17.469 ( -0.217 0.462 0.462) 0.689 31.211 ( 0.927 -0.607 -0.607) 1.264 31.328 ( -3.055 1.410 1.410) 3.649 31.384 ( -2.428 -2.033 -2.033) 3.763 50.923 ( 0.131 0.124 0.124) 0.218 51.029 ( -4.991 0.984 0.984) 5.181 52.158 ( 6.800 1.323 1.323) 7.053 ======================= Grid point 109 (16/35) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 26.883 0.000 0.000) 26.883 0.872 ( 26.883 0.000 0.000) 26.883 1.927 ( 61.820 0.000 0.000) 61.820 2.244 ( -4.351 -0.000 -0.000) 4.351 2.484 ( 9.342 0.000 0.000) 9.342 2.970 ( 8.250 0.000 0.000) 8.250 3.912 ( -10.799 -0.000 -0.000) 10.799 3.912 ( -10.799 -0.000 -0.000) 10.799 4.113 ( 0.977 0.000 0.000) 0.977 4.113 ( 0.977 0.000 0.000) 0.977 4.276 ( 13.574 0.000 0.000) 13.574 4.315 ( 13.072 0.000 0.000) 13.072 5.516 ( 1.672 0.000 0.000) 1.672 5.516 ( 1.672 0.000 0.000) 1.672 6.178 ( -10.682 -0.000 -0.000) 10.682 6.178 ( -10.682 -0.000 -0.000) 10.682 6.261 ( -8.696 -0.000 -0.000) 8.696 6.561 ( 3.753 0.000 0.000) 3.753 6.646 ( 6.119 0.000 0.000) 6.119 6.646 ( 6.119 0.000 0.000) 6.119 6.866 ( 18.295 0.000 0.000) 18.295 7.078 ( 3.562 0.000 0.000) 3.562 7.078 ( 3.562 0.000 0.000) 3.562 8.012 ( -13.285 -0.000 -0.000) 13.285 8.608 ( -0.569 -0.000 -0.000) 0.569 8.608 ( -0.569 -0.000 -0.000) 0.569 9.366 ( -17.989 -0.000 -0.000) 17.989 9.491 ( -9.278 -0.000 -0.000) 9.278 9.491 ( -9.278 -0.000 -0.000) 9.278 10.447 ( -11.254 -0.000 -0.000) 11.254 17.198 ( 0.128 0.000 0.000) 0.128 17.198 ( 0.128 0.000 0.000) 0.128 17.290 ( -0.648 -0.000 -0.000) 0.648 17.315 ( 0.947 0.000 0.000) 0.947 17.315 ( 0.947 0.000 0.000) 0.947 17.391 ( 0.257 0.000 0.000) 0.257 31.346 ( -0.577 -0.000 -0.000) 0.577 31.356 ( -0.112 -0.000 -0.000) 0.112 31.565 ( -1.584 -0.000 -0.000) 1.584 50.888 ( 5.132 0.000 0.000) 5.132 50.888 ( 5.132 0.000 0.000) 5.132 51.729 ( 0.375 0.000 0.000) 0.375 ======================= Grid point 112 (17/35) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.510 ( 11.600 11.600 -3.003) 16.678 2.717 ( 8.663 8.663 6.425) 13.834 2.823 ( 15.819 15.819 -0.914) 22.390 3.016 ( 9.539 9.539 7.478) 15.424 3.350 ( -4.920 -4.920 -12.092) 13.951 3.455 ( 3.656 3.656 11.236) 12.369 3.572 ( 0.812 0.812 24.995) 25.021 3.726 ( 2.085 2.085 -18.352) 18.587 3.884 ( -3.784 -3.784 -3.209) 6.240 4.035 ( -4.924 -4.924 -2.582) 7.427 4.145 ( -11.736 -11.736 5.721) 17.556 4.421 ( -6.919 -6.919 7.760) 12.488 5.696 ( -1.291 -1.291 -2.979) 3.494 5.717 ( -2.284 -2.284 -1.744) 3.671 5.722 ( -1.914 -1.914 -3.723) 4.603 6.589 ( 16.330 16.330 3.708) 23.390 6.595 ( 15.814 15.814 -2.824) 22.542 6.957 ( 2.801 2.801 2.309) 4.585 6.987 ( 3.323 3.323 1.537) 4.945 6.997 ( 2.335 2.335 2.447) 4.110 7.073 ( 1.239 1.239 10.335) 10.483 7.357 ( 2.842 2.842 1.218) 4.200 7.478 ( -0.578 -0.578 15.440) 15.461 7.634 ( -0.030 -0.030 -13.232) 13.232 7.949 ( -9.087 -9.087 -16.201) 20.680 8.133 ( -11.477 -11.477 -4.470) 16.834 8.144 ( -10.499 -10.499 -1.524) 14.926 9.097 ( 3.968 3.968 -4.528) 7.210 9.227 ( 1.718 1.718 5.743) 6.236 9.747 ( -6.979 -6.979 -10.084) 14.110 17.131 ( -0.589 -0.589 -0.671) 1.069 17.138 ( -0.833 -0.833 0.317) 1.221 17.170 ( -1.548 -1.548 -0.221) 2.201 17.431 ( 1.468 1.468 0.148) 2.082 17.440 ( 1.058 1.058 0.564) 1.599 17.458 ( 0.362 0.362 0.434) 0.671 31.238 ( -0.179 -0.179 -0.327) 0.413 31.278 ( -1.088 -1.088 1.618) 2.233 31.381 ( -2.468 -2.468 -2.220) 4.136 50.937 ( -0.543 -0.543 1.081) 1.326 50.969 ( -1.814 -1.814 2.154) 3.350 52.201 ( 4.856 4.856 0.815) 6.916 ======================= Grid point 113 (18/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.553 ( 17.901 3.726 -3.726) 18.660 2.890 ( 23.361 5.523 -5.523) 24.632 2.930 ( 1.754 6.499 -6.499) 9.357 3.130 ( 0.441 0.778 -0.778) 1.185 3.300 ( 0.168 9.498 -9.498) 13.434 3.473 ( 2.524 10.224 -10.224) 14.678 3.687 ( 1.100 -4.156 4.156) 5.980 3.703 ( 4.606 -5.263 5.263) 8.753 3.845 ( -2.534 -14.112 14.112) 20.117 3.990 ( -12.544 2.344 -2.344) 12.975 4.046 ( -13.751 -8.237 8.237) 18.022 4.432 ( -12.504 -7.432 7.432) 16.335 5.665 ( -0.282 0.617 -0.617) 0.917 5.674 ( -0.845 0.825 -0.825) 1.441 5.687 ( -1.889 -0.053 0.053) 1.891 6.626 ( 29.869 2.980 -2.980) 30.165 6.868 ( 10.885 5.960 -5.960) 13.767 7.003 ( 3.315 -0.007 0.007) 3.315 7.004 ( 4.188 2.071 -2.071) 5.111 7.032 ( 0.748 1.204 -1.204) 1.859 7.157 ( -1.608 12.578 -12.578) 17.861 7.426 ( 1.885 2.312 -2.312) 3.775 7.529 ( -5.125 2.111 -2.111) 5.931 7.643 ( -6.061 1.127 -1.127) 6.267 7.763 ( 0.308 -11.680 11.680) 16.521 7.818 ( -3.027 -9.884 9.884) 14.302 8.110 ( -20.733 -0.070 0.070) 20.733 9.094 ( 7.562 3.864 -3.864) 9.329 9.336 ( 5.966 -3.147 3.147) 7.443 9.568 ( -9.166 2.501 -2.501) 9.825 17.120 ( -0.402 -0.004 0.004) 0.402 17.136 ( -0.793 -0.888 0.888) 1.485 17.156 ( -2.195 -0.338 0.338) 2.246 17.445 ( 1.659 0.307 -0.307) 1.715 17.447 ( 1.553 0.200 -0.200) 1.579 17.466 ( -0.185 0.376 -0.376) 0.564 31.231 ( 1.067 -0.922 0.922) 1.685 31.304 ( -2.381 -0.547 0.547) 2.504 31.326 ( -2.609 -0.197 0.197) 2.624 50.937 ( -0.286 -1.827 1.827) 2.600 50.975 ( -4.002 -1.043 1.043) 4.266 52.244 ( 5.318 2.196 -2.196) 6.158 ======================= Grid point 118 (19/35) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 20.346 -7.953 0.000) 21.845 1.503 ( 16.158 -31.903 0.000) 35.762 2.195 ( -6.840 -4.108 -0.000) 7.979 2.627 ( 7.587 -2.503 0.000) 7.989 2.822 ( 54.595 -2.550 0.000) 54.655 3.143 ( 13.629 -0.801 0.000) 13.653 3.720 ( -15.239 -0.300 -0.000) 15.242 3.743 ( -15.554 -3.250 -0.000) 15.890 4.089 ( 1.276 5.486 -0.000) 5.632 4.163 ( 0.928 -4.093 0.000) 4.196 4.474 ( 16.061 4.748 0.000) 16.749 4.532 ( 17.220 1.147 0.000) 17.258 5.554 ( 2.207 -1.267 0.000) 2.545 5.679 ( 1.110 -16.014 0.000) 16.053 5.994 ( -11.490 2.071 -0.000) 11.675 5.997 ( -11.016 0.674 -0.000) 11.037 6.088 ( -10.505 2.614 -0.000) 10.825 6.649 ( 4.662 -2.852 0.000) 5.465 6.742 ( 5.211 -1.174 0.000) 5.341 6.756 ( 5.257 -3.058 0.000) 6.081 7.052 ( 13.438 6.684 0.000) 15.009 7.152 ( 3.925 -2.562 0.000) 4.688 7.225 ( 13.328 -3.213 0.000) 13.710 7.785 ( -19.904 -2.472 -0.000) 20.056 8.537 ( -0.684 7.877 -0.000) 7.906 8.596 ( -0.923 0.377 -0.000) 0.997 8.999 ( -24.165 6.177 -0.000) 24.942 9.303 ( -10.474 4.554 -0.000) 11.421 9.317 ( -10.052 2.731 -0.000) 10.416 10.242 ( -14.487 1.678 -0.000) 14.584 17.189 ( 0.012 1.370 -0.000) 1.371 17.201 ( 0.134 -0.047 0.000) 0.142 17.273 ( -0.659 0.586 -0.000) 0.882 17.333 ( 1.189 -0.232 0.000) 1.211 17.337 ( 0.993 -0.590 0.000) 1.155 17.407 ( 0.482 -1.299 0.000) 1.385 31.319 ( -0.059 2.808 -0.000) 2.809 31.352 ( 0.055 0.084 -0.000) 0.101 31.531 ( -1.909 0.992 -0.000) 2.151 50.946 ( 6.505 3.574 0.000) 7.421 50.989 ( 6.607 -1.262 0.000) 6.726 51.786 ( -0.087 -6.348 0.000) 6.349 ======================= Grid point 128 (20/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 11.763 -8.872 0.000) 14.733 2.149 ( -8.217 -4.431 -0.000) 9.335 2.161 ( 5.025 -33.797 0.000) 34.168 2.788 ( 4.217 -7.427 0.000) 8.541 3.373 ( 14.967 -0.023 0.000) 14.967 3.484 ( -16.065 -0.601 -0.000) 16.076 3.539 ( -11.729 -3.359 -0.000) 12.201 3.587 ( 37.361 -0.703 0.000) 37.368 3.991 ( 1.286 10.132 -0.000) 10.213 4.241 ( -0.281 -5.176 0.000) 5.184 4.584 ( 14.766 11.763 0.000) 18.879 4.766 ( 17.712 3.187 0.000) 17.997 5.614 ( 1.762 -2.398 0.000) 2.976 5.766 ( -6.790 1.321 -0.000) 6.918 5.800 ( -9.787 1.662 -0.000) 9.927 5.907 ( -9.026 1.580 -0.000) 9.163 6.061 ( -2.501 -24.511 0.000) 24.638 6.763 ( 3.992 -2.710 0.000) 4.825 6.824 ( 2.742 -1.761 0.000) 3.259 6.881 ( 3.397 -4.643 0.000) 5.752 7.100 ( 0.681 1.326 -0.000) 1.491 7.282 ( 4.598 -7.140 0.000) 8.493 7.495 ( -0.952 -2.144 0.000) 2.346 7.532 ( 1.347 -1.078 0.000) 1.725 8.365 ( -0.747 13.500 -0.000) 13.521 8.460 ( -21.619 9.218 -0.000) 23.502 8.616 ( -5.547 0.439 -0.000) 5.565 9.082 ( -7.506 6.025 -0.000) 9.625 9.158 ( -5.626 1.684 -0.000) 5.872 9.984 ( -14.691 2.976 -0.000) 14.989 17.163 ( -0.055 1.899 -0.000) 1.899 17.203 ( 0.095 -0.049 0.000) 0.107 17.260 ( -0.348 0.135 -0.000) 0.373 17.354 ( 1.100 -0.123 0.000) 1.106 17.355 ( 0.688 -0.118 0.000) 0.698 17.438 ( 0.476 -1.684 0.000) 1.750 31.274 ( 0.896 3.776 -0.000) 3.881 31.359 ( 0.632 -0.400 0.000) 0.748 31.482 ( -1.894 1.705 -0.000) 2.548 50.981 ( 6.227 4.359 0.000) 7.601 51.103 ( 6.262 -0.664 0.000) 6.297 51.885 ( -1.028 -7.307 0.000) 7.379 ======================= Grid point 129 (21/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 10.980 -12.474 12.474) 20.779 1.767 ( 10.126 -15.207 15.207) 23.770 2.119 ( -9.274 -5.909 5.909) 12.484 2.731 ( 4.868 -2.020 2.020) 5.644 3.375 ( 16.407 -0.044 0.044) 16.407 3.467 ( -17.592 0.269 -0.269) 17.596 3.518 ( -16.112 -2.873 2.873) 16.617 3.584 ( 45.247 0.136 -0.136) 45.247 4.112 ( 1.249 2.551 -2.551) 3.818 4.155 ( 0.396 -0.049 0.049) 0.402 4.684 ( 15.827 5.278 -5.278) 17.499 4.780 ( 20.200 3.922 -3.922) 20.948 5.685 ( 1.621 -6.342 6.342) 9.114 5.715 ( -0.333 -6.654 6.654) 9.416 5.816 ( -11.031 0.848 -0.848) 11.096 5.830 ( -10.364 -2.073 2.073) 10.771 5.927 ( -10.043 -0.935 0.935) 10.130 6.742 ( 4.377 -2.852 2.852) 5.952 6.821 ( 3.199 -1.480 1.480) 3.823 6.835 ( 3.351 -2.297 2.297) 4.667 7.128 ( 1.249 2.444 -2.444) 3.676 7.209 ( 2.030 -1.880 1.880) 3.345 7.471 ( -15.289 -3.187 3.187) 15.940 7.531 ( 15.634 0.044 -0.044) 15.634 8.480 ( -8.137 6.280 -6.280) 12.046 8.542 ( -0.989 2.930 -2.930) 4.260 8.591 ( -20.696 3.460 -3.460) 21.267 9.130 ( -8.357 3.101 -3.101) 9.438 9.180 ( -6.955 0.216 -0.216) 6.962 10.003 ( -15.988 1.339 -1.339) 16.100 17.185 ( -0.168 0.983 -0.983) 1.401 17.195 ( 0.372 0.600 -0.600) 0.927 17.255 ( -0.493 0.757 -0.757) 1.179 17.352 ( 1.034 -0.416 0.416) 1.190 17.367 ( 1.045 -0.973 0.973) 1.728 17.420 ( 0.473 -0.854 0.854) 1.297 31.316 ( 1.041 1.700 -1.700) 2.620 31.344 ( 0.466 0.789 -0.789) 1.210 31.495 ( -1.864 1.110 -1.110) 2.437 51.039 ( 7.243 2.787 -2.787) 8.246 51.075 ( 7.303 1.198 -1.198) 7.497 51.827 ( -1.369 -6.185 6.185) 8.853 ======================= Grid point 138 (22/35) ======================= q-point: (-0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.897 ( 2.269 -7.567 0.000) 7.900 2.083 ( -6.646 -2.202 -0.000) 7.001 2.608 ( -8.346 -27.338 0.000) 28.583 2.966 ( -0.461 -11.778 0.000) 11.787 3.242 ( -14.431 -1.007 -0.000) 14.466 3.340 ( -15.790 -5.064 -0.000) 16.583 3.610 ( 15.423 1.547 0.000) 15.501 3.837 ( 1.383 12.656 -0.000) 12.731 4.086 ( 30.008 8.620 0.000) 31.222 4.294 ( -2.187 -4.128 0.000) 4.672 4.562 ( 12.418 17.047 -0.000) 21.091 4.930 ( 14.541 8.216 0.000) 16.702 5.637 ( -4.721 -2.527 -0.000) 5.354 5.666 ( -4.539 -0.710 -0.000) 4.595 5.716 ( -0.632 -2.504 0.000) 2.582 5.783 ( -5.978 0.212 -0.000) 5.982 6.395 ( -2.292 -21.730 0.000) 21.851 6.776 ( -7.542 -0.930 -0.000) 7.599 6.882 ( 1.118 -1.719 0.000) 2.051 6.974 ( 0.376 -3.257 0.000) 3.279 7.035 ( -11.130 -6.401 -0.000) 12.839 7.340 ( -9.321 -4.411 -0.000) 10.312 7.518 ( 5.797 -14.133 0.000) 15.276 7.823 ( 21.591 1.890 0.000) 21.674 7.967 ( -21.587 8.646 -0.000) 23.255 8.126 ( 0.218 17.634 -0.000) 17.636 8.589 ( -1.407 -0.815 -0.000) 1.626 8.935 ( -1.490 3.871 -0.000) 4.148 9.111 ( -0.030 0.054 -0.000) 0.062 9.766 ( -10.303 -0.883 -0.000) 10.340 17.140 ( 0.513 1.390 -0.000) 1.481 17.205 ( 0.037 -0.016 0.000) 0.041 17.256 ( -0.168 -0.074 -0.000) 0.184 17.363 ( 0.439 0.199 0.000) 0.482 17.367 ( 0.736 0.259 0.000) 0.780 17.463 ( -0.179 -1.090 0.000) 1.104 31.242 ( 2.172 3.341 -0.000) 3.985 31.384 ( 1.295 -1.022 0.000) 1.650 31.429 ( -1.489 1.846 -0.000) 2.372 51.000 ( 5.377 4.695 0.000) 7.138 51.178 ( 4.253 1.516 0.000) 4.515 51.953 ( -3.036 -5.569 0.000) 6.343 ======================= Grid point 139 (23/35) ======================= q-point: (-0.33 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( 0.439 -5.992 14.505) 15.700 2.083 ( -8.119 -9.272 9.423) 15.514 2.213 ( -2.865 -26.523 4.018) 26.978 2.842 ( 2.217 -5.955 1.531) 6.536 3.216 ( -15.417 -0.702 -1.090) 15.472 3.294 ( -17.463 -3.322 2.147) 17.905 3.627 ( 16.358 0.365 0.284) 16.365 4.020 ( 1.009 10.252 1.186) 10.370 4.168 ( 34.955 4.572 -2.362) 35.332 4.193 ( 0.355 -3.151 -5.115) 6.018 4.759 ( 13.165 13.678 -5.679) 19.815 4.997 ( 19.320 7.500 -6.140) 21.615 5.651 ( -8.383 -0.108 1.435) 8.505 5.657 ( -7.188 -0.356 0.403) 7.208 5.708 ( -3.575 -1.615 2.669) 4.745 5.820 ( -3.961 -2.704 10.249) 11.316 6.057 ( -1.426 -24.468 3.185) 24.716 6.815 ( -5.698 0.924 3.965) 7.003 6.863 ( 0.241 -2.626 1.974) 3.294 6.911 ( -1.392 -4.530 -0.595) 4.776 6.983 ( -11.235 -2.058 0.869) 11.455 7.270 ( -3.265 -4.567 0.027) 5.614 7.361 ( -2.040 -7.784 2.827) 8.529 7.843 ( 21.881 1.453 -0.781) 21.943 8.050 ( -25.137 6.767 -4.063) 26.347 8.358 ( -1.187 13.004 0.066) 13.058 8.522 ( -1.720 -0.492 -7.089) 7.311 8.994 ( -2.803 3.582 -0.924) 4.641 9.135 ( -0.357 -1.679 3.493) 3.892 9.748 ( -14.817 0.989 -1.971) 14.980 17.161 ( 0.150 1.636 -0.463) 1.707 17.196 ( 0.469 0.338 -1.015) 1.168 17.242 ( -0.196 0.368 -1.463) 1.522 17.372 ( 0.771 -0.363 0.943) 1.271 17.386 ( 0.599 -0.053 1.628) 1.735 17.443 ( 0.105 -1.332 0.042) 1.337 31.297 ( 2.273 3.625 0.005) 4.278 31.357 ( 1.234 -0.630 -1.831) 2.296 31.446 ( -1.577 1.887 -1.386) 2.823 51.074 ( 6.816 5.664 -1.000) 8.919 51.164 ( 6.166 1.340 -4.074) 7.511 51.900 ( -3.158 -7.315 5.609) 9.744 ======================= Grid point 147 (24/35) ======================= q-point: (-0.44 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( -6.492 -6.492 10.476) 13.929 2.095 ( -7.224 -7.224 13.310) 16.779 2.414 ( -18.974 -18.974 2.511) 26.951 2.937 ( -5.010 -5.010 2.275) 7.442 3.085 ( -5.980 -5.980 -0.072) 8.457 3.154 ( -8.691 -8.691 -0.421) 12.299 3.823 ( 8.152 8.152 1.701) 11.654 3.874 ( 6.656 6.656 -0.288) 9.417 4.213 ( -2.416 -2.416 -5.920) 6.835 4.441 ( 19.115 19.115 -2.244) 27.126 4.717 ( 14.583 14.583 -6.628) 21.663 5.092 ( 14.022 14.022 -6.924) 21.004 5.585 ( -4.460 -4.460 2.017) 6.622 5.604 ( -3.612 -3.612 0.118) 5.110 5.686 ( -3.940 -3.940 -0.338) 5.582 5.820 ( -1.744 -1.744 14.141) 14.354 6.350 ( -12.159 -12.159 3.965) 17.647 6.576 ( -15.171 -15.171 2.319) 21.580 6.905 ( -0.387 -0.387 2.155) 2.223 6.925 ( -3.259 -3.259 0.106) 4.611 6.973 ( -2.083 -2.083 1.184) 3.175 7.265 ( -3.570 -3.570 2.372) 5.578 7.525 ( -6.762 -6.762 -2.107) 9.793 7.697 ( -7.276 -7.276 -1.513) 10.401 8.102 ( 10.427 10.427 0.293) 14.749 8.144 ( 7.993 7.993 -1.086) 11.357 8.512 ( -1.147 -1.147 -7.293) 7.472 8.946 ( 1.879 1.879 0.298) 2.674 9.168 ( 0.647 0.647 6.127) 6.195 9.606 ( -7.290 -7.290 -3.357) 10.842 17.149 ( 0.964 0.964 -0.413) 1.425 17.197 ( 0.450 0.450 -0.942) 1.137 17.238 ( 0.034 0.034 -1.817) 1.818 17.382 ( 0.225 0.225 1.429) 1.464 17.390 ( 0.311 0.311 1.458) 1.523 17.455 ( -0.714 -0.714 -0.130) 1.019 31.286 ( 3.320 3.320 0.283) 4.704 31.390 ( 0.009 0.009 -1.118) 1.118 31.401 ( 0.707 0.707 -2.223) 2.437 51.082 ( 6.245 6.245 -0.906) 8.877 51.201 ( 3.769 3.769 -4.599) 7.040 51.933 ( -5.518 -5.518 5.383) 9.481 ======================= Grid point 149 (25/35) ======================= q-point: (-0.33 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( -9.064 -11.229 11.229) 18.285 2.194 ( -11.846 -13.971 13.971) 23.037 2.203 ( -10.711 -14.371 14.371) 22.974 2.916 ( 1.287 -5.140 5.140) 7.382 3.035 ( -7.660 -1.060 1.060) 7.806 3.089 ( -13.045 -1.411 1.411) 13.197 3.861 ( 14.299 -0.258 0.258) 14.304 4.032 ( 0.879 4.964 -4.964) 7.075 4.077 ( -1.896 4.074 -4.074) 6.066 4.568 ( 26.327 7.308 -7.308) 28.283 4.780 ( 9.237 13.904 -13.904) 21.725 5.143 ( 17.146 11.525 -11.525) 23.656 5.570 ( -5.524 -2.228 2.228) 6.359 5.572 ( -4.997 -1.901 1.901) 5.674 5.652 ( -4.378 -1.729 1.729) 5.014 6.031 ( -3.488 -12.699 12.699) 18.295 6.138 ( -0.268 -15.395 15.395) 21.773 6.516 ( -28.828 -2.496 2.496) 29.043 6.900 ( -0.500 -2.216 2.216) 3.174 6.926 ( 0.446 -2.238 2.238) 3.196 6.960 ( -1.971 -1.712 1.712) 3.122 7.291 ( 0.007 -4.392 4.392) 6.211 7.378 ( -2.612 -4.398 4.398) 6.746 7.665 ( -17.670 1.827 -1.827) 17.858 8.125 ( 17.414 0.664 -0.664) 17.439 8.324 ( -0.374 5.936 -5.936) 8.403 8.374 ( -0.871 6.602 -6.602) 9.378 8.969 ( 1.103 1.419 -1.419) 2.290 9.245 ( 4.507 -6.080 6.080) 9.708 9.502 ( -13.557 1.622 -1.622) 13.749 17.153 ( 0.421 0.956 -0.956) 1.416 17.198 ( 1.281 0.637 -0.637) 1.566 17.219 ( -0.042 1.232 -1.232) 1.743 17.396 ( 0.405 -0.892 0.892) 1.326 17.407 ( -0.311 -0.653 0.653) 0.974 17.444 ( -0.263 -0.379 0.379) 0.597 31.336 ( 3.652 1.706 -1.706) 4.377 31.352 ( 1.507 0.550 -0.550) 1.696 31.396 ( -1.250 2.309 -2.309) 3.496 51.140 ( 6.640 4.039 -4.039) 8.759 51.176 ( 4.707 4.716 -4.716) 8.163 51.934 ( -5.302 -6.842 6.842) 11.034 ======================= Grid point 202 (26/35) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.840 ( 5.923 5.923 5.923) 10.259 2.840 ( 5.923 5.923 5.923) 10.259 3.145 ( -8.265 -8.265 -8.265) 14.316 3.277 ( 9.461 9.461 9.461) 16.387 3.277 ( 9.461 9.461 9.461) 16.387 3.600 ( 5.386 5.386 5.386) 9.328 3.645 ( 4.691 4.691 4.691) 8.125 3.734 ( -5.907 -5.907 -5.907) 10.231 3.734 ( -5.907 -5.907 -5.907) 10.231 3.852 ( -5.246 -5.246 -5.246) 9.087 3.852 ( -5.246 -5.246 -5.246) 9.087 4.251 ( -3.660 -3.660 -3.660) 6.339 5.669 ( -0.625 -0.625 -0.625) 1.082 5.669 ( -0.625 -0.625 -0.625) 1.082 5.675 ( -1.059 -1.059 -1.059) 1.834 7.001 ( 8.666 8.666 8.666) 15.009 7.001 ( 8.666 8.666 8.666) 15.009 7.025 ( 1.646 1.646 1.646) 2.851 7.048 ( 0.935 0.935 0.935) 1.619 7.048 ( 0.935 0.935 0.935) 1.619 7.157 ( 4.855 4.855 4.855) 8.410 7.480 ( 3.911 3.911 3.911) 6.774 7.480 ( 3.911 3.911 3.911) 6.774 7.560 ( -3.910 -3.910 -3.910) 6.773 7.761 ( -7.410 -7.410 -7.410) 12.835 7.796 ( -8.899 -8.899 -8.899) 15.414 7.796 ( -8.899 -8.899 -8.899) 15.414 9.270 ( 3.951 3.951 3.951) 6.844 9.270 ( 3.951 3.951 3.951) 6.844 9.522 ( -7.720 -7.720 -7.720) 13.372 17.121 ( -0.184 -0.184 -0.184) 0.318 17.121 ( -0.184 -0.184 -0.184) 0.318 17.134 ( -0.759 -0.759 -0.759) 1.315 17.462 ( 0.452 0.452 0.452) 0.784 17.462 ( 0.452 0.452 0.452) 0.784 17.465 ( 0.189 0.189 0.189) 0.327 31.254 ( 0.383 0.383 0.383) 0.664 31.254 ( 0.383 0.383 0.383) 0.664 31.310 ( -2.193 -2.193 -2.193) 3.798 50.929 ( -0.413 -0.413 -0.413) 0.715 50.929 ( -0.413 -0.413 -0.413) 0.715 52.302 ( 1.789 1.789 1.789) 3.098 ======================= Grid point 207 (27/35) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 14.975 0.000 0.000) 14.975 1.515 ( 14.975 0.000 0.000) 14.975 2.031 ( -10.304 -0.000 -0.000) 10.304 2.701 ( 4.962 0.000 0.000) 4.962 3.376 ( 17.348 0.000 0.000) 17.348 3.469 ( -17.658 -0.000 -0.000) 17.658 3.469 ( -17.658 -0.000 -0.000) 17.658 3.589 ( 49.270 0.000 0.000) 49.270 4.151 ( 1.309 0.000 0.000) 1.309 4.151 ( 1.309 0.000 0.000) 1.309 4.764 ( 17.659 0.000 0.000) 17.659 4.842 ( 21.432 0.000 0.000) 21.432 5.577 ( 2.044 0.000 0.000) 2.044 5.577 ( 2.044 0.000 0.000) 2.044 5.829 ( -12.137 -0.000 -0.000) 12.137 5.829 ( -12.137 -0.000 -0.000) 12.137 5.923 ( -13.071 -0.000 -0.000) 13.071 6.699 ( 4.971 0.000 0.000) 4.971 6.799 ( 3.411 0.000 0.000) 3.411 6.799 ( 3.411 0.000 0.000) 3.411 7.179 ( 2.310 0.000 0.000) 2.310 7.179 ( 2.310 0.000 0.000) 2.310 7.404 ( -25.710 -0.000 -0.000) 25.710 7.536 ( 22.621 0.000 0.000) 22.621 8.583 ( -1.227 -0.000 -0.000) 1.227 8.583 ( -1.227 -0.000 -0.000) 1.227 8.636 ( -29.713 -0.000 -0.000) 29.713 9.185 ( -9.030 -0.000 -0.000) 9.030 9.185 ( -9.030 -0.000 -0.000) 9.030 10.017 ( -16.486 -0.000 -0.000) 16.486 17.203 ( 0.124 0.000 0.000) 0.124 17.203 ( 0.124 0.000 0.000) 0.124 17.264 ( -1.069 -0.000 -0.000) 1.069 17.352 ( 1.448 0.000 0.000) 1.448 17.352 ( 1.448 0.000 0.000) 1.448 17.403 ( 0.473 0.000 0.000) 0.473 31.345 ( 0.803 0.000 0.000) 0.803 31.357 ( 0.252 0.000 0.000) 0.252 31.512 ( -1.717 -0.000 -0.000) 1.717 51.093 ( 8.209 0.000 0.000) 8.209 51.093 ( 8.209 0.000 0.000) 8.209 51.719 ( -1.418 -0.000 -0.000) 1.418 ======================= Grid point 217 (28/35) ======================= q-point: (-0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 4.165 -4.226 0.000) 5.933 1.818 ( 2.397 -19.279 0.000) 19.427 1.905 ( -12.486 -6.346 -0.000) 14.007 2.776 ( 3.142 -1.894 0.000) 3.668 3.217 ( -16.080 -0.559 -0.000) 16.089 3.229 ( -16.471 -2.195 -0.000) 16.617 3.631 ( 16.817 0.296 0.000) 16.820 4.128 ( 1.153 5.473 -0.000) 5.593 4.187 ( 0.700 -2.327 0.000) 2.430 4.241 ( 40.090 2.522 0.000) 40.169 4.964 ( 15.651 7.464 0.000) 17.339 5.135 ( 22.240 4.714 0.000) 22.734 5.601 ( -1.400 -0.136 -0.000) 1.407 5.656 ( -9.078 -0.132 -0.000) 9.079 5.659 ( -8.704 -0.721 -0.000) 8.734 5.722 ( -0.614 -15.595 0.000) 15.607 5.748 ( -11.079 -2.008 -0.000) 11.259 6.783 ( 3.350 -1.418 0.000) 3.638 6.829 ( -1.605 0.383 -0.000) 1.650 6.859 ( 1.622 -3.068 0.000) 3.471 6.964 ( -24.392 0.099 -0.000) 24.392 7.218 ( -4.190 -3.215 -0.000) 5.282 7.226 ( -0.094 -4.724 0.000) 4.724 7.867 ( 21.493 0.884 0.000) 21.511 8.154 ( -30.053 3.383 -0.000) 30.243 8.508 ( -1.430 7.039 -0.000) 7.183 8.565 ( -1.986 -0.593 -0.000) 2.073 9.062 ( -3.768 3.060 -0.000) 4.854 9.092 ( -3.185 -0.809 -0.000) 3.286 9.769 ( -16.320 0.285 -0.000) 16.323 17.191 ( 0.107 1.553 -0.000) 1.557 17.204 ( 0.082 -0.017 0.000) 0.084 17.251 ( -0.807 -0.301 -0.000) 0.862 17.371 ( 1.198 0.318 0.000) 1.239 17.373 ( 1.379 0.119 0.000) 1.385 17.421 ( 0.416 -1.301 0.000) 1.366 31.345 ( 1.612 2.427 -0.000) 2.913 31.365 ( 0.977 -0.290 0.000) 1.019 31.481 ( -1.155 1.272 -0.000) 1.719 51.171 ( 8.089 5.461 0.000) 9.760 51.213 ( 7.926 0.687 0.000) 7.956 51.744 ( -2.822 -6.587 0.000) 7.166 ======================= Grid point 226 (29/35) ======================= q-point: (-0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( -7.757 -7.657 -0.000) 10.900 1.865 ( -10.212 -10.140 -0.000) 14.391 2.067 ( -13.195 -22.961 0.000) 26.482 2.846 ( 0.168 -3.673 0.000) 3.677 3.036 ( -9.574 -1.788 -0.000) 9.739 3.068 ( -10.365 -4.053 -0.000) 11.129 3.853 ( 14.066 1.039 0.000) 14.104 4.028 ( 1.081 9.950 -0.000) 10.009 4.222 ( -0.872 -2.266 0.000) 2.428 4.668 ( 28.042 9.902 0.000) 29.739 5.000 ( 12.687 14.875 -0.000) 19.551 5.333 ( 18.698 10.937 0.000) 21.662 5.511 ( -6.846 -2.202 -0.000) 7.191 5.556 ( -6.407 -2.778 -0.000) 6.983 5.620 ( -6.191 -4.109 -0.000) 7.430 5.689 ( -2.693 -2.777 0.000) 3.869 6.014 ( -1.070 -23.509 0.000) 23.533 6.473 ( -28.541 -0.486 -0.000) 28.545 6.867 ( 1.157 -2.275 0.000) 2.552 6.888 ( -1.327 -1.894 0.000) 2.313 6.922 ( -0.426 -3.232 0.000) 3.260 7.195 ( -4.379 -2.822 -0.000) 5.210 7.349 ( -0.486 -13.223 0.000) 13.232 7.697 ( -24.146 1.767 -0.000) 24.211 8.138 ( 16.964 0.987 0.000) 16.992 8.350 ( -0.408 12.012 -0.000) 12.019 8.548 ( -1.889 -1.141 -0.000) 2.207 8.994 ( 1.566 3.820 -0.000) 4.128 9.114 ( 1.957 -1.556 0.000) 2.500 9.555 ( -12.901 -2.875 -0.000) 13.218 17.172 ( 0.638 1.448 -0.000) 1.582 17.205 ( 0.033 -0.004 0.000) 0.033 17.247 ( -0.551 -0.482 -0.000) 0.732 17.379 ( 0.878 0.626 0.000) 1.078 17.386 ( 1.018 0.523 0.000) 1.145 17.442 ( -0.215 -1.057 0.000) 1.078 31.333 ( 2.469 3.000 -0.000) 3.885 31.389 ( 1.078 -0.634 0.000) 1.251 31.444 ( -0.016 2.131 -0.000) 2.131 51.190 ( 7.333 6.942 0.000) 10.097 51.291 ( 5.877 3.012 0.000) 6.604 51.795 ( -4.776 -6.957 0.000) 8.438 ======================= Grid point 227 (30/35) ======================= q-point: (-0.33 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( -11.977 -6.973 6.973) 15.514 1.814 ( -8.700 -10.701 10.701) 17.455 1.822 ( -10.775 -10.281 10.281) 18.097 2.824 ( 1.867 -1.427 1.427) 2.750 3.017 ( -9.805 -0.328 0.328) 9.816 3.041 ( -10.982 -1.632 1.632) 11.222 3.862 ( 14.196 0.224 -0.224) 14.200 4.145 ( 0.860 2.580 -2.580) 3.749 4.161 ( 0.007 1.640 -1.640) 2.319 4.742 ( 30.669 4.206 -4.206) 31.240 5.116 ( 12.313 8.268 -8.268) 16.980 5.412 ( 20.693 6.267 -6.267) 22.511 5.514 ( -8.290 -1.250 1.250) 8.476 5.524 ( -7.984 -1.286 1.286) 8.188 5.590 ( -8.050 -2.119 2.119) 8.590 5.725 ( -0.960 -7.374 7.374) 10.472 5.764 ( -0.660 -9.343 9.343) 13.230 6.481 ( -30.741 0.007 -0.007) 30.741 6.845 ( 2.171 -1.368 1.368) 2.908 6.871 ( 0.608 -1.354 1.354) 2.010 6.896 ( -0.388 -2.388 2.388) 3.399 7.189 ( -3.085 -2.351 2.351) 4.536 7.227 ( -3.319 -4.592 4.592) 7.292 7.711 ( -26.622 1.109 -1.109) 26.668 8.145 ( 16.508 0.574 -0.574) 16.528 8.471 ( -1.560 3.771 -3.771) 5.557 8.503 ( -1.555 2.226 -2.226) 3.511 9.029 ( 1.458 2.093 -2.093) 3.299 9.106 ( 1.876 -2.993 2.993) 4.630 9.531 ( -14.838 0.412 -0.412) 14.849 17.183 ( 0.123 1.051 -1.051) 1.492 17.207 ( 0.377 0.003 -0.003) 0.377 17.238 ( -0.695 0.036 -0.036) 0.697 17.386 ( 1.150 0.175 -0.175) 1.177 17.395 ( 0.854 -0.127 0.127) 0.872 17.430 ( 0.186 -0.571 0.571) 0.829 31.366 ( 0.932 0.352 -0.352) 1.057 31.374 ( 2.047 0.891 -0.891) 2.404 31.460 ( 0.224 1.747 -1.747) 2.480 51.263 ( 7.320 4.001 -4.001) 9.252 51.294 ( 6.818 2.918 -2.918) 7.970 51.742 ( -4.102 -5.713 5.713) 9.061 ======================= Grid point 236 (31/35) ======================= q-point: (-0.44 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( -10.719 -10.719 10.148) 18.243 1.784 ( -12.971 -12.971 11.645) 21.728 1.861 ( -17.839 -17.839 5.869) 25.902 2.859 ( -0.812 -0.812 2.492) 2.744 2.948 ( -3.208 -3.208 0.533) 4.568 2.960 ( -4.310 -4.310 -0.246) 6.101 4.031 ( 5.724 5.724 0.909) 8.145 4.049 ( 4.951 4.951 -0.276) 7.007 4.167 ( -0.775 -0.775 -5.554) 5.661 4.976 ( 16.348 16.348 -3.601) 23.398 5.108 ( 11.328 11.328 -9.754) 18.756 5.454 ( -3.967 -3.967 3.000) 6.362 5.477 ( -4.557 -4.557 0.896) 6.506 5.527 ( 14.018 14.018 -7.130) 21.068 5.544 ( -5.282 -5.282 2.477) 7.870 5.755 ( -2.291 -2.291 12.996) 13.393 5.990 ( -11.031 -11.031 3.200) 15.926 6.107 ( -15.069 -15.069 1.259) 21.347 6.875 ( -0.619 -0.619 0.257) 0.912 6.890 ( -0.536 -0.536 2.040) 2.177 6.915 ( -1.735 -1.735 0.891) 2.611 7.178 ( -2.633 -2.633 5.732) 6.835 7.301 ( -7.748 -7.748 -0.417) 10.965 7.424 ( -10.374 -10.374 2.102) 14.821 8.334 ( 4.878 4.878 -1.310) 7.021 8.351 ( 6.174 6.174 0.541) 8.748 8.481 ( -0.851 -0.851 -5.667) 5.793 9.028 ( 3.189 3.189 -1.197) 4.666 9.186 ( 0.496 0.496 6.154) 6.194 9.375 ( -7.552 -7.552 -2.920) 11.072 17.175 ( 0.726 0.726 -0.860) 1.339 17.211 ( 0.374 0.374 0.488) 0.720 17.232 ( -0.448 -0.448 -0.781) 1.006 17.394 ( 0.622 0.622 0.336) 0.941 17.401 ( 0.423 0.423 0.092) 0.605 17.437 ( -0.380 -0.380 0.088) 0.545 31.367 ( 1.572 1.572 0.401) 2.259 31.390 ( 0.014 0.014 -0.798) 0.798 31.445 ( 2.422 2.422 -2.396) 4.180 51.281 ( 6.581 6.581 -1.971) 9.513 51.327 ( 4.395 4.395 -4.970) 7.958 51.759 ( -5.732 -5.732 5.073) 9.563 ======================= Grid point 316 (32/35) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( -16.199 -0.000 -0.000) 16.199 1.642 ( -7.964 -0.000 -0.000) 7.964 1.642 ( -7.964 -0.000 -0.000) 7.964 2.808 ( 2.499 0.000 0.000) 2.499 3.012 ( -10.285 -0.000 -0.000) 10.285 3.012 ( -10.285 -0.000 -0.000) 10.285 3.867 ( 14.204 0.000 0.000) 14.204 4.183 ( 0.826 0.000 0.000) 0.826 4.183 ( 0.826 0.000 0.000) 0.826 4.806 ( 32.375 0.000 0.000) 32.375 5.243 ( 13.649 0.000 0.000) 13.649 5.501 ( -8.975 -0.000 -0.000) 8.975 5.501 ( -8.975 -0.000 -0.000) 8.975 5.506 ( 21.478 0.000 0.000) 21.478 5.553 ( -10.813 -0.000 -0.000) 10.813 5.615 ( -0.062 -0.000 -0.000) 0.062 5.615 ( -0.062 -0.000 -0.000) 0.062 6.490 ( -31.852 -0.000 -0.000) 31.852 6.824 ( 3.088 0.000 0.000) 3.088 6.850 ( 0.699 0.000 0.000) 0.699 6.850 ( 0.699 0.000 0.000) 0.699 7.154 ( -4.023 -0.000 -0.000) 4.023 7.154 ( -4.023 -0.000 -0.000) 4.023 7.728 ( -28.969 -0.000 -0.000) 28.969 8.154 ( 16.209 0.000 0.000) 16.209 8.530 ( -2.124 -0.000 -0.000) 2.124 8.530 ( -2.124 -0.000 -0.000) 2.124 9.065 ( 0.930 0.000 0.000) 0.930 9.065 ( 0.930 0.000 0.000) 0.930 9.535 ( -15.008 -0.000 -0.000) 15.008 17.205 ( 0.051 0.000 0.000) 0.051 17.205 ( 0.051 0.000 0.000) 0.051 17.232 ( -1.020 -0.000 -0.000) 1.020 17.395 ( 1.323 0.000 0.000) 1.323 17.395 ( 1.323 0.000 0.000) 1.323 17.417 ( 0.447 0.000 0.000) 0.447 31.372 ( 0.708 0.000 0.000) 0.708 31.388 ( 1.255 0.000 0.000) 1.255 31.488 ( 0.802 0.000 0.000) 0.802 51.338 ( 7.615 0.000 0.000) 7.615 51.338 ( 7.615 0.000 0.000) 7.615 51.640 ( -3.560 -0.000 -0.000) 3.560 ======================= Grid point 325 (33/35) ======================= q-point: (-0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( -14.291 -8.203 -0.000) 16.477 1.518 ( -15.640 -9.013 -0.000) 18.051 1.561 ( -16.979 -14.021 -0.000) 22.020 2.838 ( 1.217 -0.019 0.000) 1.217 2.915 ( -4.135 -1.047 -0.000) 4.265 2.920 ( -4.378 -1.676 -0.000) 4.688 4.045 ( 10.117 0.417 0.000) 10.126 4.154 ( 0.602 5.243 -0.000) 5.277 4.198 ( 0.156 -0.576 0.000) 0.596 5.168 ( 21.706 6.573 0.000) 22.680 5.346 ( 9.267 8.614 0.000) 12.652 5.390 ( -5.654 -1.032 -0.000) 5.747 5.416 ( -5.250 -2.754 -0.000) 5.929 5.450 ( -7.181 -3.943 -0.000) 8.192 5.622 ( -1.514 -2.025 0.000) 2.529 5.700 ( 1.421 -7.084 0.000) 7.225 5.751 ( 12.878 -0.935 0.000) 12.912 6.051 ( -25.013 1.038 -0.000) 25.035 6.864 ( 1.039 -0.515 0.000) 1.159 6.866 ( 0.458 -0.691 0.000) 0.829 6.878 ( 0.082 -1.986 0.000) 1.988 7.097 ( -4.595 -1.775 -0.000) 4.926 7.145 ( -3.992 -8.484 0.000) 9.377 7.350 ( -21.408 -1.240 -0.000) 21.444 8.346 ( 10.078 0.146 0.000) 10.079 8.465 ( -1.057 5.092 -0.000) 5.200 8.507 ( -1.583 -0.731 -0.000) 1.744 9.080 ( 3.109 2.404 0.000) 3.930 9.122 ( 3.146 -2.491 0.000) 4.013 9.339 ( -11.323 -1.021 -0.000) 11.369 17.196 ( 0.258 0.894 -0.000) 0.930 17.206 ( 0.020 0.001 0.000) 0.020 17.227 ( -0.764 -0.786 0.000) 1.096 17.404 ( 0.985 0.778 0.000) 1.255 17.409 ( 0.949 0.425 0.000) 1.040 17.429 ( 0.104 -0.570 0.000) 0.579 31.380 ( 0.826 0.499 0.000) 0.965 31.395 ( 0.152 0.075 0.000) 0.170 31.498 ( 2.406 1.987 0.000) 3.120 51.389 ( 6.048 5.496 0.000) 8.172 51.420 ( 5.445 2.427 0.000) 5.961 51.635 ( -3.979 -5.097 0.000) 6.466 ======================= Grid point 335 (34/35) ======================= q-point: (-0.44 -0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( -10.161 -10.161 10.161) 17.600 1.398 ( -12.301 -12.301 11.121) 20.647 1.398 ( -11.514 -11.514 12.694) 20.647 2.852 ( 0.024 0.024 -0.024) 0.042 2.886 ( -1.164 -1.164 1.118) 1.990 2.886 ( -1.133 -1.133 1.179) 1.990 4.156 ( 1.861 1.861 -1.861) 3.224 4.161 ( 1.046 1.046 -3.290) 3.607 4.161 ( 2.542 2.542 -0.297) 3.607 5.341 ( 0.505 0.505 -1.878) 2.009 5.341 ( 1.420 1.420 -0.047) 2.009 5.393 ( 3.648 3.648 -6.489) 8.289 5.393 ( 5.542 5.542 -2.701) 8.289 5.398 ( -4.065 -4.065 4.065) 7.041 5.661 ( -3.511 -3.511 3.511) 6.081 5.734 ( -9.335 -9.335 1.184) 13.255 5.734 ( -3.901 -3.901 12.053) 13.255 5.904 ( 8.251 8.251 -8.251) 14.291 6.873 ( 0.243 0.243 -0.243) 0.421 6.878 ( -0.640 -0.640 0.071) 0.908 6.878 ( -0.261 -0.261 0.830) 0.908 7.100 ( -5.273 -5.273 1.894) 7.694 7.100 ( -3.020 -3.020 6.400) 7.694 7.147 ( -6.723 -6.723 6.723) 11.644 8.438 ( 1.887 1.887 -1.887) 3.269 8.465 ( 0.077 0.077 -2.518) 2.520 8.465 ( 1.704 1.704 0.736) 2.520 9.110 ( 2.065 2.065 -2.065) 3.576 9.198 ( -3.957 -3.957 -2.423) 6.099 9.198 ( 0.296 0.296 6.084) 6.099 17.193 ( 0.543 0.543 -0.543) 0.940 17.215 ( -0.553 -0.553 -0.150) 0.796 17.215 ( -0.084 -0.084 0.787) 0.796 17.414 ( 0.440 0.440 -0.669) 0.914 17.414 ( 0.593 0.593 -0.364) 0.914 17.431 ( -0.136 -0.136 0.136) 0.235 31.391 ( 0.014 0.014 -0.520) 0.520 31.391 ( 0.351 0.351 0.154) 0.520 31.517 ( 1.975 1.975 -1.975) 3.421 51.444 ( 3.229 3.229 -4.436) 6.366 51.444 ( 4.034 4.034 -2.827) 6.366 51.614 ( -3.777 -3.777 3.777) 6.542 ======================= Grid point 424 (35/35) ======================= q-point: (-0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( -11.006 -0.000 -0.000) 11.006 1.206 ( -14.190 -0.000 -0.000) 14.190 1.206 ( -14.190 -0.000 -0.000) 14.190 2.856 ( 0.774 0.000 0.000) 0.774 2.870 ( -1.300 -0.000 -0.000) 1.300 2.870 ( -1.300 -0.000 -0.000) 1.300 4.162 ( 5.228 0.000 0.000) 5.228 4.199 ( 0.277 0.000 0.000) 0.277 4.199 ( 0.277 0.000 0.000) 0.277 5.320 ( -3.023 -0.000 -0.000) 3.023 5.320 ( -3.023 -0.000 -0.000) 3.023 5.328 ( -3.977 -0.000 -0.000) 3.977 5.477 ( 12.115 0.000 0.000) 12.115 5.530 ( 5.185 0.000 0.000) 5.185 5.587 ( -1.123 -0.000 -0.000) 1.123 5.587 ( -1.123 -0.000 -0.000) 1.123 5.690 ( -14.018 -0.000 -0.000) 14.018 6.036 ( 8.108 0.000 0.000) 8.108 6.873 ( 0.974 0.000 0.000) 0.974 6.873 ( 0.974 0.000 0.000) 0.974 6.877 ( 0.696 0.000 0.000) 0.696 7.016 ( -3.735 -0.000 -0.000) 3.735 7.016 ( -3.735 -0.000 -0.000) 3.735 7.078 ( -12.407 -0.000 -0.000) 12.407 8.449 ( 3.998 0.000 0.000) 3.998 8.483 ( -0.853 -0.000 -0.000) 0.853 8.483 ( -0.853 -0.000 -0.000) 0.853 9.141 ( 2.288 0.000 0.000) 2.288 9.141 ( 2.288 0.000 0.000) 2.288 9.204 ( -6.059 -0.000 -0.000) 6.059 17.206 ( 0.007 0.000 0.000) 0.007 17.206 ( 0.007 0.000 0.000) 0.007 17.209 ( -0.424 -0.000 -0.000) 0.424 17.424 ( 0.548 0.000 0.000) 0.548 17.424 ( 0.548 0.000 0.000) 0.548 17.427 ( 0.175 0.000 0.000) 0.175 31.391 ( 0.421 0.000 0.000) 0.421 31.395 ( -0.158 -0.000 -0.000) 0.158 31.548 ( 1.845 0.000 0.000) 1.845 51.505 ( 3.123 0.000 0.000) 3.123 51.505 ( 3.123 0.000 0.000) 3.123 51.545 ( -2.101 -0.000 -0.000) 2.101 =================== 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 3/30618 10.0 798.566 798.566 798.566 -0.000 -0.000 0.000 3/30618 20.0 325.188 325.188 325.188 -0.000 -0.000 0.000 3/30618 30.0 141.158 141.158 141.158 -0.000 0.000 0.000 3/30618 40.0 75.294 75.294 75.294 -0.000 0.000 0.000 3/30618 50.0 45.467 45.467 45.467 -0.000 0.000 0.000 3/30618 60.0 30.663 30.663 30.663 -0.000 0.000 0.000 3/30618 70.0 22.534 22.534 22.534 -0.000 0.000 0.000 3/30618 80.0 17.645 17.645 17.645 -0.000 0.000 0.000 3/30618 90.0 14.469 14.469 14.469 -0.000 0.000 0.000 3/30618 100.0 12.274 12.274 12.274 -0.000 0.000 0.000 3/30618 110.0 10.677 10.677 10.677 -0.000 0.000 0.000 3/30618 120.0 9.467 9.467 9.467 -0.000 0.000 0.000 3/30618 130.0 8.518 8.518 8.518 -0.000 0.000 0.000 3/30618 140.0 7.754 7.754 7.754 -0.000 0.000 0.000 3/30618 150.0 7.125 7.125 7.125 -0.000 0.000 0.000 3/30618 160.0 6.597 6.597 6.597 -0.000 0.000 0.000 3/30618 170.0 6.147 6.147 6.147 -0.000 0.000 0.000 3/30618 180.0 5.758 5.758 5.758 -0.000 0.000 0.000 3/30618 190.0 5.419 5.419 5.419 -0.000 0.000 0.000 3/30618 200.0 5.120 5.120 5.120 -0.000 0.000 0.000 3/30618 210.0 4.854 4.854 4.854 -0.000 0.000 0.000 3/30618 220.0 4.616 4.616 4.616 -0.000 0.000 0.000 3/30618 230.0 4.402 4.402 4.402 -0.000 0.000 0.000 3/30618 240.0 4.207 4.207 4.207 -0.000 0.000 0.000 3/30618 250.0 4.030 4.030 4.030 -0.000 0.000 0.000 3/30618 260.0 3.869 3.869 3.869 -0.000 0.000 0.000 3/30618 270.0 3.720 3.720 3.720 -0.000 0.000 0.000 3/30618 280.0 3.583 3.583 3.583 -0.000 0.000 0.000 3/30618 290.0 3.456 3.456 3.456 -0.000 0.000 0.000 3/30618 300.0 3.338 3.338 3.338 -0.000 0.000 0.000 3/30618 310.0 3.229 3.229 3.229 -0.000 0.000 0.000 3/30618 320.0 3.126 3.126 3.126 -0.000 0.000 0.000 3/30618 330.0 3.031 3.031 3.031 -0.000 0.000 0.000 3/30618 340.0 2.941 2.941 2.941 -0.000 0.000 0.000 3/30618 350.0 2.856 2.856 2.856 -0.000 0.000 0.000 3/30618 360.0 2.777 2.777 2.777 -0.000 0.000 0.000 3/30618 370.0 2.702 2.702 2.702 -0.000 0.000 0.000 3/30618 380.0 2.631 2.631 2.631 -0.000 0.000 0.000 3/30618 390.0 2.564 2.564 2.564 -0.000 0.000 0.000 3/30618 400.0 2.500 2.500 2.500 -0.000 0.000 0.000 3/30618 410.0 2.440 2.440 2.440 -0.000 0.000 0.000 3/30618 420.0 2.382 2.382 2.382 -0.000 0.000 0.000 3/30618 430.0 2.328 2.328 2.328 -0.000 0.000 0.000 3/30618 440.0 2.276 2.276 2.276 -0.000 0.000 0.000 3/30618 450.0 2.226 2.226 2.226 -0.000 0.000 0.000 3/30618 460.0 2.178 2.178 2.178 -0.000 0.000 0.000 3/30618 470.0 2.133 2.133 2.133 -0.000 0.000 0.000 3/30618 480.0 2.089 2.089 2.089 -0.000 0.000 0.000 3/30618 490.0 2.047 2.047 2.047 -0.000 0.000 0.000 3/30618 500.0 2.007 2.007 2.007 -0.000 0.000 0.000 3/30618 510.0 1.968 1.968 1.968 -0.000 0.000 0.000 3/30618 520.0 1.931 1.931 1.931 -0.000 0.000 0.000 3/30618 530.0 1.896 1.896 1.896 -0.000 0.000 0.000 3/30618 540.0 1.862 1.862 1.862 -0.000 0.000 0.000 3/30618 550.0 1.829 1.829 1.829 -0.000 0.000 0.000 3/30618 560.0 1.797 1.797 1.797 -0.000 0.000 0.000 3/30618 570.0 1.766 1.766 1.766 -0.000 0.000 0.000 3/30618 580.0 1.736 1.736 1.736 -0.000 0.000 0.000 3/30618 590.0 1.708 1.708 1.708 -0.000 0.000 0.000 3/30618 600.0 1.680 1.680 1.680 -0.000 0.000 0.000 3/30618 610.0 1.653 1.653 1.653 -0.000 0.000 0.000 3/30618 620.0 1.627 1.627 1.627 -0.000 0.000 0.000 3/30618 630.0 1.602 1.602 1.602 -0.000 0.000 0.000 3/30618 640.0 1.578 1.578 1.578 -0.000 0.000 0.000 3/30618 650.0 1.554 1.554 1.554 -0.000 0.000 0.000 3/30618 660.0 1.531 1.531 1.531 -0.000 0.000 0.000 3/30618 670.0 1.509 1.509 1.509 -0.000 0.000 0.000 3/30618 680.0 1.488 1.488 1.488 -0.000 0.000 0.000 3/30618 690.0 1.467 1.467 1.467 -0.000 0.000 0.000 3/30618 700.0 1.446 1.446 1.446 -0.000 0.000 0.000 3/30618 710.0 1.427 1.427 1.427 -0.000 0.000 0.000 3/30618 720.0 1.408 1.408 1.408 -0.000 0.000 0.000 3/30618 730.0 1.389 1.389 1.389 -0.000 0.000 0.000 3/30618 740.0 1.371 1.371 1.371 -0.000 0.000 0.000 3/30618 750.0 1.353 1.353 1.353 -0.000 0.000 0.000 3/30618 760.0 1.336 1.336 1.336 -0.000 0.000 0.000 3/30618 770.0 1.319 1.319 1.319 -0.000 0.000 0.000 3/30618 780.0 1.303 1.303 1.303 -0.000 0.000 0.000 3/30618 790.0 1.287 1.287 1.287 -0.000 0.000 0.000 3/30618 800.0 1.271 1.271 1.271 -0.000 0.000 0.000 3/30618 810.0 1.256 1.256 1.256 -0.000 0.000 0.000 3/30618 820.0 1.241 1.241 1.241 -0.000 0.000 0.000 3/30618 830.0 1.227 1.227 1.227 -0.000 0.000 0.000 3/30618 840.0 1.213 1.213 1.213 -0.000 0.000 0.000 3/30618 850.0 1.199 1.199 1.199 -0.000 0.000 0.000 3/30618 860.0 1.186 1.186 1.186 -0.000 0.000 0.000 3/30618 870.0 1.172 1.172 1.172 -0.000 0.000 0.000 3/30618 880.0 1.160 1.160 1.160 -0.000 0.000 0.000 3/30618 890.0 1.147 1.147 1.147 -0.000 0.000 0.000 3/30618 900.0 1.135 1.135 1.135 -0.000 0.000 0.000 3/30618 910.0 1.123 1.123 1.123 -0.000 0.000 0.000 3/30618 920.0 1.111 1.111 1.111 -0.000 0.000 0.000 3/30618 930.0 1.099 1.099 1.099 -0.000 0.000 0.000 3/30618 940.0 1.088 1.088 1.088 -0.000 0.000 0.000 3/30618 950.0 1.077 1.077 1.077 -0.000 0.000 0.000 3/30618 960.0 1.066 1.066 1.066 -0.000 0.000 0.000 3/30618 970.0 1.056 1.056 1.056 -0.000 0.000 0.000 3/30618 980.0 1.045 1.045 1.045 -0.000 0.000 0.000 3/30618 990.0 1.035 1.035 1.035 -0.000 0.000 0.000 3/30618 1000.0 1.025 1.025 1.025 -0.000 0.000 0.000 3/30618 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:46:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|