----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:23:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.244182135000000 4.244182135000000 b 4.244182135000000 0.000000000000000 4.244182135000000 c 4.244182135000000 4.244182135000000 0.000000000000000 Atomic positions (fractional): *1 F 0.23359777549149 0.76640222450851 0.76640222450851 18.998 2 F 0.23359777549149 0.76640222450851 0.23359777549149 18.998 3 F 0.76640222450851 0.23359777549149 0.76640222450851 18.998 4 F 0.23359777549149 0.23359777549149 0.76640222450851 18.998 5 F 0.76640222450851 0.23359777549149 0.23359777549149 18.998 6 F 0.76640222450851 0.76640222450851 0.23359777549149 18.998 *7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 *8 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 9 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 *10 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.488364270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.488364270000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.488364270000000 Atomic positions (fractional): *1 F 0.76640222450851 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.73359777549149 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.26640222450851 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.00000000000000 0.73359777549149 18.998 > 4 5 F 0.23359777549149 0.00000000000000 0.00000000000000 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.76640222450851 18.998 > 6 7 F 0.76640222450851 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.23359777549149 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.76640222450851 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.50000000000000 0.23359777549149 18.998 > 4 11 F 0.23359777549149 0.50000000000000 0.50000000000000 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.26640222450851 18.998 > 6 13 F 0.26640222450851 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.73359777549149 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.26640222450851 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.00000000000000 0.23359777549149 18.998 > 4 17 F 0.73359777549149 0.00000000000000 0.50000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.26640222450851 18.998 > 6 19 F 0.26640222450851 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.23359777549149 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.76640222450851 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.50000000000000 0.73359777549149 18.998 > 4 23 F 0.73359777549149 0.50000000000000 0.00000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.76640222450851 18.998 > 6 *25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 7 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 7 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 7 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 7 *29 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 8 30 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 9 31 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 8 32 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 9 33 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 8 34 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 9 35 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 8 36 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 9 *37 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 10 38 Rh 0.00000000000000 0.50000000000000 0.50000000000000 102.906 > 10 39 Rh 0.50000000000000 0.00000000000000 0.50000000000000 102.906 > 10 40 Rh 0.50000000000000 0.50000000000000 0.00000000000000 102.906 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.488364270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.488364270000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.488364270000000 Atomic positions (fractional): *1 F 0.76640222450851 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.73359777549149 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.26640222450851 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.00000000000000 0.73359777549149 18.998 > 4 5 F 0.23359777549149 0.00000000000000 0.00000000000000 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.76640222450851 18.998 > 6 7 F 0.76640222450851 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.23359777549149 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.76640222450851 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.50000000000000 0.23359777549149 18.998 > 4 11 F 0.23359777549149 0.50000000000000 0.50000000000000 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.26640222450851 18.998 > 6 13 F 0.26640222450851 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.73359777549149 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.26640222450851 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.00000000000000 0.23359777549149 18.998 > 4 17 F 0.73359777549149 0.00000000000000 0.50000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.26640222450851 18.998 > 6 19 F 0.26640222450851 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.23359777549149 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.76640222450851 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.50000000000000 0.73359777549149 18.998 > 4 23 F 0.73359777549149 0.50000000000000 0.00000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.76640222450851 18.998 > 6 *25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 7 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 7 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 7 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 7 *29 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 8 30 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 9 31 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 8 32 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 9 33 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 8 34 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 9 35 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 8 36 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 9 *37 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 10 38 Rh 0.00000000000000 0.50000000000000 0.50000000000000 102.906 > 10 39 Rh 0.50000000000000 0.00000000000000 0.50000000000000 102.906 > 10 40 Rh 0.50000000000000 0.50000000000000 0.00000000000000 102.906 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4305051 0.0000000 0.0000000 0.0000000 2.4305051 0.0000000 0.0000000 0.0000000 2.4305051 -------------------------- Born effective charges -------------------------- 1 F -1.6235699 0.0000000 0.0000000 0.0000000 -0.6872086 0.0000000 0.0000000 0.0000000 -0.6872086 2 F -0.6872086 0.0000000 0.0000000 0.0000000 -1.6235699 0.0000000 0.0000000 0.0000000 -0.6872086 3 F -0.6872086 0.0000000 0.0000000 0.0000000 -1.6235699 0.0000000 0.0000000 0.0000000 -0.6872086 4 F -0.6872086 0.0000000 0.0000000 0.0000000 -0.6872086 0.0000000 0.0000000 0.0000000 -1.6235699 5 F -1.6235699 0.0000000 0.0000000 0.0000000 -0.6872086 0.0000000 0.0000000 0.0000000 -0.6872086 6 F -0.6872086 0.0000000 0.0000000 0.0000000 -0.6872086 0.0000000 0.0000000 0.0000000 -1.6235699 7 Na 1.2962155 0.0000000 0.0000000 0.0000000 1.2962155 0.0000000 0.0000000 0.0000000 1.2962155 8 Rb 1.2525324 0.0000000 0.0000000 0.0000000 1.2525324 0.0000000 0.0000000 0.0000000 1.2525324 9 Rb 1.2525324 0.0000000 0.0000000 0.0000000 1.2525324 0.0000000 0.0000000 0.0000000 1.2525324 10 Rh 2.1946939 0.0000000 0.0000000 0.0000000 2.1946939 0.0000000 0.0000000 0.0000000 2.1946939 ---------------------------------------------------------------------------- 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: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True ----- Solver_atoms: 1 -- 40 / 40 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.008 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.008 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:23:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:23:36]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.244182135000000 4.244182135000000 b 4.244182135000000 0.000000000000000 4.244182135000000 c 4.244182135000000 4.244182135000000 0.000000000000000 Atomic positions (fractional): 1 F 0.23359777549149 0.76640222450851 0.76640222450851 18.998 2 F 0.23359777549149 0.76640222450851 0.23359777549149 18.998 3 F 0.76640222450851 0.23359777549149 0.76640222450851 18.998 4 F 0.23359777549149 0.23359777549149 0.76640222450851 18.998 5 F 0.76640222450851 0.23359777549149 0.23359777549149 18.998 6 F 0.76640222450851 0.76640222450851 0.23359777549149 18.998 7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 8 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 9 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 10 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.488364270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.488364270000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.488364270000000 Atomic positions (fractional): 1 F 0.76640222450851 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.73359777549149 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.26640222450851 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.00000000000000 0.73359777549149 18.998 > 4 5 F 0.23359777549149 0.00000000000000 0.00000000000000 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.76640222450851 18.998 > 6 7 F 0.76640222450851 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.23359777549149 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.76640222450851 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.50000000000000 0.23359777549149 18.998 > 4 11 F 0.23359777549149 0.50000000000000 0.50000000000000 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.26640222450851 18.998 > 6 13 F 0.26640222450851 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.73359777549149 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.26640222450851 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.00000000000000 0.23359777549149 18.998 > 4 17 F 0.73359777549149 0.00000000000000 0.50000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.26640222450851 18.998 > 6 19 F 0.26640222450851 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.23359777549149 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.76640222450851 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.50000000000000 0.73359777549149 18.998 > 4 23 F 0.73359777549149 0.50000000000000 0.00000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.76640222450851 18.998 > 6 25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 25 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 25 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 25 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 25 29 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 29 30 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 30 31 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 29 32 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 30 33 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 29 34 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 30 35 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 29 36 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 30 37 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 37 38 Rh 0.00000000000000 0.50000000000000 0.50000000000000 102.906 > 37 39 Rh 0.50000000000000 0.00000000000000 0.50000000000000 102.906 > 37 40 Rh 0.50000000000000 0.50000000000000 0.00000000000000 102.906 > 37 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4305051 0.0000000 0.0000000 0.0000000 2.4305051 0.0000000 0.0000000 0.0000000 2.4305051 -------------------------- Born effective charges -------------------------- 1 F -1.6235699 0.0000000 0.0000000 0.0000000 -0.6872086 0.0000000 0.0000000 0.0000000 -0.6872086 2 F -0.6872086 0.0000000 0.0000000 0.0000000 -1.6235699 0.0000000 0.0000000 0.0000000 -0.6872086 3 F -0.6872086 0.0000000 0.0000000 0.0000000 -1.6235699 0.0000000 0.0000000 0.0000000 -0.6872086 4 F -0.6872086 0.0000000 0.0000000 0.0000000 -0.6872086 0.0000000 0.0000000 0.0000000 -1.6235699 5 F -1.6235699 0.0000000 0.0000000 0.0000000 -0.6872086 0.0000000 0.0000000 0.0000000 -0.6872086 6 F -0.6872086 0.0000000 0.0000000 0.0000000 -0.6872086 0.0000000 0.0000000 0.0000000 -1.6235699 7 Na 1.2962155 0.0000000 0.0000000 0.0000000 1.2962155 0.0000000 0.0000000 0.0000000 1.2962155 8 Rb 1.2525324 0.0000000 0.0000000 0.0000000 1.2525324 0.0000000 0.0000000 0.0000000 1.2525324 9 Rb 1.2525324 0.0000000 0.0000000 0.0000000 1.2525324 0.0000000 0.0000000 0.0000000 1.2525324 10 Rh 2.1946939 0.0000000 0.0000000 0.0000000 2.1946939 0.0000000 0.0000000 0.0000000 2.1946939 ---------------------------------------------------------------------------- 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): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 37, 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: -0.00000036 (xxx) -0.00000036 (xxx) -0.00000036 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:23:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:23:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.244182135000000 4.244182135000000 b 4.244182135000000 0.000000000000000 4.244182135000000 c 4.244182135000000 4.244182135000000 0.000000000000000 Atomic positions (fractional): 1 F 0.23359777549149 0.76640222450851 0.76640222450851 18.998 2 F 0.23359777549149 0.76640222450851 0.23359777549149 18.998 3 F 0.76640222450851 0.23359777549149 0.76640222450851 18.998 4 F 0.23359777549149 0.23359777549149 0.76640222450851 18.998 5 F 0.76640222450851 0.23359777549149 0.23359777549149 18.998 6 F 0.76640222450851 0.76640222450851 0.23359777549149 18.998 7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 8 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 9 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 10 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.488364270000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.488364270000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.488364270000000 Atomic positions (fractional): 1 F 0.76640222450851 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.73359777549149 0.00000000000000 18.998 > 2 3 F 0.50000000000000 0.26640222450851 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.00000000000000 0.73359777549149 18.998 > 4 5 F 0.23359777549149 0.00000000000000 0.00000000000000 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.76640222450851 18.998 > 6 7 F 0.76640222450851 0.50000000000000 0.50000000000000 18.998 > 1 8 F 0.50000000000000 0.23359777549149 0.50000000000000 18.998 > 2 9 F 0.50000000000000 0.76640222450851 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.50000000000000 0.23359777549149 18.998 > 4 11 F 0.23359777549149 0.50000000000000 0.50000000000000 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.26640222450851 18.998 > 6 13 F 0.26640222450851 0.00000000000000 0.50000000000000 18.998 > 1 14 F 0.00000000000000 0.73359777549149 0.50000000000000 18.998 > 2 15 F 0.00000000000000 0.26640222450851 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.00000000000000 0.23359777549149 18.998 > 4 17 F 0.73359777549149 0.00000000000000 0.50000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.26640222450851 18.998 > 6 19 F 0.26640222450851 0.50000000000000 0.00000000000000 18.998 > 1 20 F 0.00000000000000 0.23359777549149 0.00000000000000 18.998 > 2 21 F 0.00000000000000 0.76640222450851 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.50000000000000 0.73359777549149 18.998 > 4 23 F 0.73359777549149 0.50000000000000 0.00000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.76640222450851 18.998 > 6 25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 25 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 25 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 25 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 25 29 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 29 30 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 30 31 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 29 32 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 30 33 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 29 34 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 30 35 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 29 36 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 30 37 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 37 38 Rh 0.00000000000000 0.50000000000000 0.50000000000000 102.906 > 37 39 Rh 0.50000000000000 0.00000000000000 0.50000000000000 102.906 > 37 40 Rh 0.50000000000000 0.50000000000000 0.00000000000000 102.906 > 37 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.4305051 0.0000000 0.0000000 0.0000000 2.4305051 0.0000000 0.0000000 0.0000000 2.4305051 -------------------------- Born effective charges -------------------------- 1 F -1.6235699 0.0000000 0.0000000 0.0000000 -0.6872086 0.0000000 0.0000000 0.0000000 -0.6872086 2 F -0.6872086 0.0000000 0.0000000 0.0000000 -1.6235699 0.0000000 0.0000000 0.0000000 -0.6872086 3 F -0.6872086 0.0000000 0.0000000 0.0000000 -1.6235699 0.0000000 0.0000000 0.0000000 -0.6872086 4 F -0.6872086 0.0000000 0.0000000 0.0000000 -0.6872086 0.0000000 0.0000000 0.0000000 -1.6235699 5 F -1.6235699 0.0000000 0.0000000 0.0000000 -0.6872086 0.0000000 0.0000000 0.0000000 -0.6872086 6 F -0.6872086 0.0000000 0.0000000 0.0000000 -0.6872086 0.0000000 0.0000000 0.0000000 -1.6235699 7 Na 1.2962155 0.0000000 0.0000000 0.0000000 1.2962155 0.0000000 0.0000000 0.0000000 1.2962155 8 Rb 1.2525324 0.0000000 0.0000000 0.0000000 1.2525324 0.0000000 0.0000000 0.0000000 1.2525324 9 Rb 1.2525324 0.0000000 0.0000000 0.0000000 1.2525324 0.0000000 0.0000000 0.0000000 1.2525324 10 Rh 2.1946939 0.0000000 0.0000000 0.0000000 2.1946939 0.0000000 0.0000000 0.0000000 2.1946939 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000036 (xxx) -0.00000036 (xxx) -0.00000036 (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 ... [ 10 10 10 ] 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: 0.78, Number of G-points: 307, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/47) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 47 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 2.322 ( 0.000 0.000 0.000) 0.000 2.322 ( 0.000 0.000 0.000) 0.000 2.322 ( 0.000 0.000 0.000) 0.000 2.559 ( 0.000 0.000 0.000) 0.000 2.559 ( 0.000 0.000 0.000) 0.000 2.559 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 5.951 ( 0.000 0.000 0.000) 0.000 5.951 ( 0.000 0.000 0.000) 0.000 5.951 ( 0.000 0.000 0.000) 0.000 6.285 ( 0.000 0.000 0.000) 0.000 6.285 ( 0.000 0.000 0.000) 0.000 6.285 ( 0.000 0.000 0.000) 0.000 6.365 ( 0.000 0.000 0.000) 0.000 6.365 ( 0.000 0.000 0.000) 0.000 6.365 ( 0.000 0.000 0.000) 0.000 7.895 ( 0.000 0.000 0.000) 0.000 7.895 ( 0.000 0.000 0.000) 0.000 7.895 ( 0.000 0.000 0.000) 0.000 14.804 ( 0.000 0.000 0.000) 0.000 14.804 ( 0.000 0.000 0.000) 0.000 15.459 ( 0.000 0.000 0.000) 0.000 15.459 ( 0.000 0.000 0.000) 0.000 15.459 ( 0.000 0.000 0.000) 0.000 16.165 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/47) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( -16.053 16.053 16.053) 27.805 0.583 ( -16.053 16.053 16.053) 27.805 0.769 ( -21.307 21.307 21.307) 36.905 2.382 ( -3.227 3.227 3.227) 5.590 2.388 ( -3.505 3.505 3.505) 6.071 2.388 ( -3.505 3.505 3.505) 6.071 2.549 ( 0.542 -0.542 -0.542) 0.938 2.549 ( 0.542 -0.542 -0.542) 0.938 2.553 ( 0.330 -0.330 -0.330) 0.571 2.894 ( -1.752 1.752 1.752) 3.035 2.894 ( -1.752 1.752 1.752) 3.035 3.564 ( 0.575 -0.575 -0.575) 0.996 5.909 ( 2.040 -2.040 -2.040) 3.533 5.909 ( 2.040 -2.040 -2.040) 3.533 5.953 ( -0.017 0.017 0.017) 0.030 6.273 ( 0.627 -0.627 -0.627) 1.087 6.273 ( 0.627 -0.627 -0.627) 1.087 6.348 ( 0.924 -0.924 -0.924) 1.600 6.408 ( -2.098 2.098 2.098) 3.634 6.408 ( -2.098 2.098 2.098) 3.634 7.207 ( 1.055 -1.055 -1.055) 1.828 7.866 ( 1.614 -1.614 -1.614) 2.795 7.866 ( 1.614 -1.614 -1.614) 2.795 7.951 ( -0.154 0.154 0.154) 0.266 14.800 ( 0.214 -0.214 -0.214) 0.370 14.800 ( 0.214 -0.214 -0.214) 0.370 15.458 ( 0.066 -0.066 -0.066) 0.114 15.458 ( 0.066 -0.066 -0.066) 0.114 16.157 ( 0.477 -0.477 -0.477) 0.827 16.838 ( 1.289 -1.289 -1.289) 2.233 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( -14.032 14.032 14.032) 24.304 1.119 ( -14.032 14.032 14.032) 24.304 1.486 ( -18.885 18.885 18.885) 32.710 2.485 ( 0.485 -0.485 -0.485) 0.839 2.485 ( 0.485 -0.485 -0.485) 0.839 2.534 ( -5.071 5.071 5.071) 8.783 2.540 ( 0.308 -0.308 -0.308) 0.533 2.588 ( -4.932 4.932 4.932) 8.542 2.588 ( -4.932 4.932 4.932) 8.542 2.981 ( -3.060 3.060 3.060) 5.301 2.981 ( -3.060 3.060 3.060) 5.301 3.542 ( 0.514 -0.514 -0.514) 0.891 5.827 ( 2.403 -2.403 -2.403) 4.162 5.827 ( 2.403 -2.403 -2.403) 4.162 5.939 ( 1.024 -1.024 -1.024) 1.774 6.243 ( 1.007 -1.007 -1.007) 1.744 6.243 ( 1.007 -1.007 -1.007) 1.744 6.303 ( 1.571 -1.571 -1.571) 2.721 6.488 ( -2.175 2.175 2.175) 3.768 6.488 ( -2.175 2.175 2.175) 3.768 7.161 ( 1.399 -1.399 -1.399) 2.423 7.789 ( 2.592 -2.592 -2.592) 4.489 7.789 ( 2.592 -2.592 -2.592) 4.489 7.959 ( -0.345 0.345 0.345) 0.597 14.791 ( 0.299 -0.299 -0.299) 0.518 14.791 ( 0.299 -0.299 -0.299) 0.518 15.454 ( 0.150 -0.150 -0.150) 0.260 15.454 ( 0.150 -0.150 -0.150) 0.260 16.134 ( 0.783 -0.783 -0.783) 1.356 16.776 ( 2.114 -2.114 -2.114) 3.662 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( -10.897 10.897 10.897) 18.874 1.562 ( -10.897 10.897 10.897) 18.874 2.072 ( -13.718 13.718 13.718) 23.761 2.429 ( 2.178 -2.178 -2.178) 3.773 2.429 ( 2.178 -2.178 -2.178) 3.773 2.536 ( -0.110 0.110 0.110) 0.191 2.717 ( -4.944 4.944 4.944) 8.564 2.797 ( -6.002 6.002 6.002) 10.397 2.797 ( -6.002 6.002 6.002) 10.397 3.098 ( -3.344 3.344 3.344) 5.792 3.098 ( -3.344 3.344 3.344) 5.792 3.544 ( -0.895 0.895 0.895) 1.550 5.749 ( 1.938 -1.938 -1.938) 3.357 5.749 ( 1.938 -1.938 -1.938) 3.357 5.870 ( 2.883 -2.883 -2.883) 4.993 6.207 ( 0.966 -0.966 -0.966) 1.673 6.207 ( 0.966 -0.966 -0.966) 1.673 6.244 ( 1.679 -1.679 -1.679) 2.908 6.548 ( -1.125 1.125 1.125) 1.949 6.548 ( -1.125 1.125 1.125) 1.949 7.119 ( 0.828 -0.828 -0.828) 1.434 7.696 ( 2.478 -2.478 -2.478) 4.292 7.696 ( 2.478 -2.478 -2.478) 4.292 7.974 ( -0.448 0.448 0.448) 0.776 14.781 ( 0.245 -0.245 -0.245) 0.424 14.781 ( 0.245 -0.245 -0.245) 0.424 15.448 ( 0.200 -0.200 -0.200) 0.346 15.448 ( 0.200 -0.200 -0.200) 0.346 16.105 ( 0.794 -0.794 -0.794) 1.375 16.698 ( 2.153 -2.153 -2.153) 3.729 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( -7.115 7.115 7.115) 12.324 1.882 ( -7.115 7.115 7.115) 12.324 2.339 ( 2.803 -2.803 -2.803) 4.855 2.339 ( 2.803 -2.803 -2.803) 4.855 2.425 ( -6.202 6.202 6.202) 10.742 2.546 ( -0.338 0.338 0.338) 0.585 2.862 ( -3.019 3.019 3.019) 5.229 2.980 ( -3.963 3.963 3.963) 6.863 2.980 ( -3.963 3.963 3.963) 6.863 3.199 ( -2.148 2.148 2.148) 3.721 3.199 ( -2.148 2.148 2.148) 3.721 3.610 ( -2.505 2.505 2.505) 4.339 5.695 ( 1.079 -1.079 -1.079) 1.869 5.695 ( 1.079 -1.079 -1.079) 1.869 5.754 ( 3.167 -3.167 -3.167) 5.485 6.179 ( 0.553 -0.553 -0.553) 0.958 6.179 ( 0.553 -0.553 -0.553) 0.958 6.192 ( 1.101 -1.101 -1.101) 1.907 6.569 ( -0.147 0.147 0.147) 0.255 6.569 ( -0.147 0.147 0.147) 0.255 7.103 ( 0.173 -0.173 -0.173) 0.299 7.625 ( 1.405 -1.405 -1.405) 2.433 7.625 ( 1.405 -1.405 -1.405) 2.433 7.988 ( -0.324 0.324 0.324) 0.560 14.774 ( 0.126 -0.126 -0.126) 0.218 14.774 ( 0.126 -0.126 -0.126) 0.218 15.441 ( 0.147 -0.147 -0.147) 0.255 15.441 ( 0.147 -0.147 -0.147) 0.255 16.081 ( 0.494 -0.494 -0.494) 0.856 16.634 ( 1.352 -1.352 -1.352) 2.342 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.030 ( -0.000 0.000 0.000) 0.000 2.030 ( -0.000 0.000 0.000) 0.000 2.267 ( -0.000 0.000 0.000) 0.000 2.267 ( -0.000 0.000 0.000) 0.000 2.539 ( 0.000 -0.000 -0.000) 0.000 2.543 ( -0.000 0.000 0.000) 0.000 2.917 ( -0.000 0.000 0.000) 0.000 3.054 ( -0.000 0.000 0.000) 0.000 3.054 ( -0.000 0.000 0.000) 0.000 3.239 ( 0.000 -0.000 -0.000) 0.000 3.239 ( 0.000 -0.000 -0.000) 0.000 3.667 ( -0.000 0.000 0.000) 0.000 5.675 ( -0.000 0.000 0.000) 0.000 5.675 ( -0.000 0.000 0.000) 0.000 5.689 ( -0.000 0.000 0.000) 0.000 6.169 ( -0.000 0.000 0.000) 0.000 6.169 ( -0.000 0.000 0.000) 0.000 6.172 ( -0.000 0.000 0.000) 0.000 6.569 ( -0.000 0.000 0.000) 0.000 6.569 ( -0.000 0.000 0.000) 0.000 7.101 ( -0.000 0.000 0.000) 0.000 7.600 ( -0.000 0.000 0.000) 0.000 7.600 ( -0.000 0.000 0.000) 0.000 7.994 ( -0.000 0.000 0.000) 0.000 14.772 ( -0.000 0.000 0.000) 0.000 14.772 ( -0.000 0.000 0.000) 0.000 15.438 ( -0.000 0.000 0.000) 0.000 15.438 ( -0.000 0.000 0.000) 0.000 16.072 ( -0.000 0.000 0.000) 0.000 16.609 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/47) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( -0.000 0.000 21.875) 21.875 0.523 ( -0.000 0.000 21.875) 21.875 1.054 ( -0.000 0.000 41.859) 41.859 2.333 ( -0.000 0.000 0.919) 0.919 2.442 ( -0.000 0.000 9.421) 9.421 2.442 ( -0.000 0.000 9.421) 9.421 2.524 ( 0.000 -0.000 -2.994) 2.994 2.556 ( 0.000 -0.000 -0.271) 0.271 2.556 ( 0.000 -0.000 -0.271) 0.271 2.853 ( 0.000 -0.000 -0.641) 0.641 2.853 ( 0.000 -0.000 -0.641) 0.641 3.673 ( -0.000 0.000 7.881) 7.881 5.869 ( 0.000 -0.000 -6.194) 6.194 5.869 ( 0.000 -0.000 -6.194) 6.194 6.013 ( -0.000 0.000 5.130) 5.130 6.277 ( 0.000 -0.000 -0.870) 0.870 6.277 ( 0.000 -0.000 -0.870) 0.870 6.382 ( -0.000 0.000 1.420) 1.420 6.406 ( -0.000 0.000 3.105) 3.105 6.406 ( -0.000 0.000 3.105) 3.105 7.092 ( 0.000 -0.000 -11.637) 11.637 7.891 ( 0.000 -0.000 -0.378) 0.378 7.891 ( 0.000 -0.000 -0.378) 0.378 7.935 ( 0.000 -0.000 -0.290) 0.290 14.804 ( -0.000 0.000 0.012) 0.012 14.828 ( -0.000 0.000 2.050) 2.050 15.460 ( -0.000 0.000 0.043) 0.043 15.460 ( -0.000 0.000 0.043) 0.043 16.153 ( 0.000 -0.000 -1.057) 1.057 16.802 ( 0.000 -0.000 -5.017) 5.017 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -11.320 11.320 17.258) 23.539 0.970 ( -13.850 13.850 16.459) 25.584 1.573 ( -4.751 4.751 34.700) 35.345 2.402 ( -4.288 4.288 0.903) 6.131 2.473 ( 0.523 -0.523 -3.824) 3.895 2.538 ( 0.380 -0.380 0.645) 0.840 2.551 ( -0.015 0.015 -0.124) 0.126 2.598 ( -1.937 1.937 10.259) 10.618 2.602 ( -2.501 2.501 10.761) 11.327 2.879 ( -2.642 2.642 -0.263) 3.745 2.913 ( -4.833 4.833 -0.918) 6.897 3.702 ( 5.545 -5.545 10.179) 12.849 5.784 ( 0.210 -0.210 -7.039) 7.045 5.789 ( -0.142 0.142 -7.295) 7.298 6.043 ( 3.188 -3.188 6.028) 7.528 6.249 ( 1.128 -1.128 -0.972) 1.868 6.251 ( 0.928 -0.928 -1.750) 2.187 6.367 ( 2.255 -2.255 2.216) 3.884 6.460 ( -1.407 1.407 2.338) 3.070 6.478 ( -1.871 1.871 2.977) 3.983 6.998 ( -4.961 4.961 -15.606) 17.110 7.836 ( 3.425 -3.425 0.484) 4.867 7.858 ( 2.225 -2.225 -0.451) 3.179 7.952 ( -0.561 0.561 0.572) 0.978 14.801 ( 0.290 -0.290 0.042) 0.412 14.830 ( 1.888 -1.888 2.904) 3.944 15.458 ( 0.146 -0.146 0.039) 0.211 15.459 ( 0.123 -0.123 0.232) 0.290 16.133 ( 0.345 -0.345 -1.536) 1.611 16.739 ( -0.442 0.442 -6.928) 6.956 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( -11.753 11.753 12.869) 21.021 1.460 ( -12.326 12.326 12.586) 21.501 2.061 ( -6.365 6.365 24.320) 25.933 2.406 ( 0.686 -0.686 -4.957) 5.051 2.458 ( 0.805 -0.805 -1.214) 1.664 2.552 ( 0.180 -0.180 0.921) 0.956 2.606 ( -6.216 6.216 1.681) 8.951 2.781 ( -3.258 3.258 9.250) 10.334 2.801 ( -3.750 3.750 9.533) 10.909 2.966 ( -4.129 4.129 0.809) 5.895 3.033 ( -5.760 5.760 -0.487) 8.160 3.678 ( 5.854 -5.854 8.896) 12.152 5.704 ( -0.309 0.309 -6.494) 6.509 5.711 ( -0.378 0.378 -6.681) 6.702 6.001 ( 5.595 -5.595 4.359) 9.034 6.199 ( 1.140 -1.140 -2.414) 2.902 6.209 ( 1.203 -1.203 -0.941) 1.944 6.334 ( 3.084 -3.084 2.936) 5.257 6.511 ( -1.736 1.736 -0.368) 2.482 6.546 ( -1.255 1.255 2.000) 2.674 6.951 ( -5.982 5.982 -14.037) 16.389 7.764 ( 4.019 -4.019 2.712) 6.297 7.783 ( 3.555 -3.555 -0.401) 5.043 7.971 ( -0.316 0.316 1.026) 1.119 14.793 ( 0.433 -0.433 0.091) 0.619 14.818 ( 2.028 -2.028 3.033) 4.174 15.454 ( 0.277 -0.277 0.005) 0.392 15.460 ( 0.350 -0.350 0.749) 0.898 16.104 ( 0.419 -0.419 -1.752) 1.849 16.662 ( -0.379 0.379 -7.489) 7.508 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( -8.854 8.854 9.032) 15.439 1.829 ( -7.976 7.976 9.347) 14.649 2.299 ( 0.770 -0.770 -4.648) 4.774 2.393 ( 2.842 -2.842 -1.676) 4.355 2.429 ( -3.473 3.473 11.184) 12.215 2.568 ( 0.180 -0.180 2.570) 2.583 2.784 ( -6.453 6.453 1.065) 9.187 2.957 ( -3.019 3.019 7.230) 8.397 2.985 ( -2.888 2.888 7.495) 8.536 3.076 ( -4.494 4.494 0.225) 6.360 3.164 ( -5.282 5.282 0.350) 7.479 3.635 ( 3.333 -3.333 2.260) 5.227 5.650 ( -1.021 1.021 -5.208) 5.404 5.660 ( -0.866 0.866 -3.873) 4.062 5.890 ( 6.891 -6.891 2.483) 10.057 6.149 ( 0.616 -0.616 -2.264) 2.426 6.176 ( 0.489 -0.489 -0.980) 1.199 6.295 ( 3.343 -3.343 3.491) 5.877 6.531 ( -1.556 1.556 -2.446) 3.290 6.580 ( -0.127 0.127 0.915) 0.933 6.947 ( -5.678 5.678 -10.432) 13.164 7.693 ( 3.452 -3.452 -0.429) 4.901 7.719 ( 3.860 -3.860 5.680) 7.878 7.990 ( -0.124 0.124 1.053) 1.068 14.784 ( 0.425 -0.425 0.077) 0.606 14.809 ( 1.747 -1.747 2.996) 3.883 15.446 ( 0.298 -0.298 0.012) 0.422 15.460 ( 0.665 -0.665 1.434) 1.715 16.076 ( 0.167 -0.167 -1.622) 1.639 16.590 ( -0.943 0.943 -6.939) 7.066 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( -4.322 4.322 5.171) 8.006 2.039 ( -1.453 1.453 3.686) 4.220 2.210 ( -0.768 0.768 -5.167) 5.280 2.296 ( 3.038 -3.038 -1.815) 4.664 2.546 ( -0.322 0.322 1.728) 1.787 2.604 ( 1.397 -1.397 5.462) 5.809 2.908 ( -2.859 2.859 0.506) 4.075 3.053 ( 0.368 -0.368 2.718) 2.768 3.083 ( 0.537 -0.537 3.646) 3.725 3.187 ( -4.415 4.415 0.477) 6.262 3.248 ( 0.126 -0.126 -0.177) 0.251 3.590 ( -2.260 2.260 -6.093) 6.880 5.632 ( -1.784 1.784 -3.453) 4.277 5.672 ( -1.608 1.608 1.177) 2.560 5.760 ( 5.480 -5.480 1.308) 7.859 6.121 ( -0.220 0.220 -1.671) 1.700 6.166 ( -0.262 0.262 -0.265) 0.455 6.265 ( 2.750 -2.750 3.893) 5.502 6.538 ( -1.605 1.605 -2.324) 3.249 6.580 ( 0.526 -0.526 0.333) 0.815 6.962 ( -4.826 4.826 -8.373) 10.802 7.620 ( 2.008 -2.008 -0.691) 2.923 7.716 ( 3.380 -3.380 8.014) 9.331 7.999 ( 0.182 -0.182 0.669) 0.716 14.775 ( 0.292 -0.292 -0.023) 0.414 14.806 ( 1.441 -1.441 2.909) 3.551 15.441 ( 0.179 -0.179 0.082) 0.266 15.462 ( 0.899 -0.899 1.995) 2.365 16.061 ( -0.324 0.324 -1.181) 1.266 16.551 ( -2.122 2.122 -5.508) 6.272 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 6.278 -6.278 -7.947) 11.915 2.015 ( 5.831 -5.831 -1.043) 8.312 2.279 ( -3.988 3.988 1.061) 5.739 2.283 ( -2.668 2.668 1.107) 3.932 2.519 ( 3.323 -3.323 -1.275) 4.870 2.602 ( 3.047 -3.047 3.808) 5.750 2.915 ( 2.676 -2.676 -0.037) 3.785 3.020 ( 2.042 -2.042 -2.377) 3.741 3.046 ( 3.998 -3.998 -0.650) 5.691 3.133 ( 3.110 -3.110 -9.402) 10.380 3.261 ( -0.319 0.319 1.431) 1.500 3.597 ( -1.986 1.986 -3.225) 4.277 5.653 ( -2.512 2.512 -1.544) 3.873 5.681 ( 1.747 -1.747 0.051) 2.471 5.762 ( -2.376 2.376 5.475) 6.424 6.119 ( -1.052 1.052 -1.340) 2.002 6.182 ( -0.697 0.697 1.077) 1.460 6.261 ( 1.560 -1.560 4.089) 4.646 6.553 ( -1.362 1.362 -1.449) 2.411 6.570 ( 0.479 -0.479 0.060) 0.681 6.974 ( -4.246 4.246 -7.583) 9.672 7.588 ( -0.230 0.230 -0.908) 0.964 7.745 ( 2.626 -2.626 8.866) 9.612 7.996 ( 0.480 -0.480 0.039) 0.680 14.770 ( 0.055 -0.055 -0.128) 0.150 14.808 ( 1.184 -1.184 2.717) 3.191 15.441 ( -0.008 0.008 0.149) 0.149 15.465 ( 0.944 -0.944 2.129) 2.514 16.065 ( -0.847 0.847 -0.576) 1.330 16.562 ( -3.401 3.401 -3.635) 6.029 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 9.766 -9.766 -12.827) 18.849 1.784 ( 10.977 -10.977 -3.118) 15.834 2.287 ( 10.310 -10.310 -3.486) 14.991 2.373 ( -3.201 3.201 1.055) 4.649 2.397 ( -1.372 1.372 -0.100) 1.943 2.578 ( 2.091 -2.091 2.706) 4.008 2.792 ( 5.914 -5.914 -2.413) 8.706 2.874 ( 6.950 -6.950 -4.621) 10.861 2.910 ( 4.943 -4.943 -2.390) 7.388 2.973 ( 0.169 -0.169 -10.359) 10.361 3.231 ( 3.893 -3.893 1.148) 5.624 3.596 ( 0.790 -0.790 1.365) 1.763 5.677 ( -1.658 1.658 -0.891) 2.508 5.711 ( -3.028 3.028 0.035) 4.282 5.887 ( -1.953 1.953 5.864) 6.482 6.139 ( -1.913 1.913 -1.206) 2.962 6.221 ( -0.729 0.729 2.291) 2.513 6.286 ( 0.420 -0.420 3.878) 3.923 6.552 ( 0.906 -0.906 -0.743) 1.481 6.557 ( -0.098 0.098 -1.100) 1.109 6.991 ( -4.506 4.506 -6.599) 9.173 7.613 ( -2.645 2.645 -0.645) 3.796 7.797 ( 1.522 -1.522 8.055) 8.337 7.980 ( 0.555 -0.555 -0.611) 0.994 14.771 ( -0.237 0.237 -0.147) 0.366 14.813 ( 0.940 -0.940 2.345) 2.695 15.444 ( -0.153 0.153 0.139) 0.258 15.467 ( 0.804 -0.804 1.717) 2.059 16.086 ( -1.182 1.182 -0.044) 1.673 16.621 ( -4.173 4.173 -1.929) 6.209 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 12.964 -12.964 -13.600) 22.828 1.436 ( 15.326 -15.326 -2.907) 21.868 1.860 ( 20.061 -20.061 -4.045) 28.658 2.448 ( -2.359 2.359 0.296) 3.349 2.453 ( -2.150 2.150 -0.137) 3.044 2.567 ( 1.243 -1.243 1.862) 2.561 2.612 ( 6.102 -6.102 -2.528) 8.992 2.659 ( 6.496 -6.496 -3.786) 9.937 2.737 ( 7.631 -7.631 -1.213) 10.859 2.874 ( -0.537 0.537 -6.983) 7.024 3.122 ( 5.792 -5.792 0.568) 8.211 3.600 ( 1.095 -1.095 2.909) 3.296 5.730 ( -3.574 3.574 -0.865) 5.128 5.791 ( -3.218 3.218 0.770) 4.615 5.969 ( -0.310 0.310 3.155) 3.185 6.180 ( -2.487 2.487 -0.782) 3.603 6.262 ( -0.389 0.389 2.161) 2.230 6.325 ( -0.175 0.175 2.895) 2.905 6.504 ( 1.944 -1.944 -1.650) 3.206 6.527 ( 1.690 -1.690 -0.866) 2.543 7.039 ( -4.999 4.999 -4.181) 8.213 7.691 ( -4.164 4.164 -0.160) 5.891 7.856 ( 0.479 -0.479 5.563) 5.604 7.958 ( 0.324 -0.324 -1.118) 1.208 14.778 ( -0.474 0.474 -0.077) 0.675 14.818 ( 0.686 -0.686 1.595) 1.867 15.450 ( -0.200 0.200 0.063) 0.290 15.467 ( 0.546 -0.546 0.888) 1.177 16.116 ( -1.203 1.203 0.178) 1.711 16.705 ( -4.074 4.074 -0.761) 5.811 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 15.303 -15.303 -0.000) 21.641 1.006 ( 19.194 -19.194 -0.000) 27.144 1.292 ( 25.218 -25.218 -0.000) 35.664 2.438 ( 3.952 -3.952 -0.000) 5.590 2.449 ( 3.605 -3.605 -0.000) 5.098 2.523 ( -0.792 0.792 0.000) 1.121 2.535 ( 0.337 -0.337 -0.000) 0.476 2.541 ( 7.860 -7.860 -0.000) 11.115 2.562 ( 0.359 -0.359 -0.000) 0.507 2.844 ( -0.666 0.666 0.000) 0.942 2.992 ( 5.113 -5.113 -0.000) 7.230 3.599 ( 0.873 -0.873 -0.000) 1.235 5.818 ( -4.183 4.183 0.000) 5.915 5.871 ( -2.898 2.898 0.000) 4.099 5.979 ( 0.779 -0.779 -0.000) 1.101 6.232 ( -2.221 2.221 0.000) 3.141 6.282 ( -0.123 0.123 0.000) 0.174 6.352 ( -0.320 0.320 0.000) 0.452 6.436 ( 2.402 -2.402 -0.000) 3.396 6.465 ( 2.845 -2.845 -0.000) 4.023 7.124 ( -4.164 4.164 0.000) 5.889 7.790 ( -3.976 3.976 0.000) 5.623 7.890 ( -0.059 0.059 0.000) 0.084 7.945 ( -0.008 0.008 0.000) 0.011 14.790 ( -0.522 0.522 0.000) 0.738 14.815 ( 0.447 -0.447 -0.000) 0.633 15.455 ( -0.169 0.169 0.000) 0.238 15.462 ( 0.239 -0.239 -0.000) 0.338 16.143 ( -0.929 0.929 0.000) 1.314 16.786 ( -3.091 3.091 0.000) 4.372 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( -0.000 0.000 20.447) 20.447 1.023 ( -0.000 0.000 20.447) 20.447 1.924 ( -0.000 0.000 31.481) 31.481 2.363 ( -0.000 0.000 1.469) 1.469 2.424 ( 0.000 -0.000 -5.269) 5.269 2.540 ( 0.000 -0.000 -0.737) 0.737 2.540 ( 0.000 -0.000 -0.737) 0.737 2.687 ( -0.000 0.000 6.515) 6.515 2.687 ( -0.000 0.000 6.515) 6.515 2.875 ( -0.000 0.000 5.998) 5.998 2.875 ( -0.000 0.000 5.998) 5.998 3.896 ( -0.000 0.000 9.241) 9.241 5.691 ( 0.000 -0.000 -8.375) 8.375 5.691 ( 0.000 -0.000 -8.375) 8.375 6.176 ( -0.000 0.000 8.185) 8.185 6.243 ( 0.000 -0.000 -1.934) 1.934 6.243 ( 0.000 -0.000 -1.934) 1.934 6.427 ( -0.000 0.000 2.277) 2.277 6.487 ( -0.000 0.000 3.403) 3.403 6.487 ( -0.000 0.000 3.403) 3.403 6.699 ( 0.000 -0.000 -20.228) 20.228 7.879 ( 0.000 -0.000 -0.593) 0.593 7.879 ( 0.000 -0.000 -0.593) 0.593 7.967 ( -0.000 0.000 3.215) 3.215 14.805 ( -0.000 0.000 0.019) 0.019 14.907 ( -0.000 0.000 4.814) 4.814 15.461 ( -0.000 0.000 0.092) 0.092 15.461 ( -0.000 0.000 0.092) 0.092 16.115 ( 0.000 -0.000 -2.166) 2.166 16.629 ( 0.000 -0.000 -9.527) 9.527 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( -6.659 6.659 17.370) 19.758 1.369 ( -8.578 8.578 16.839) 20.754 2.275 ( -1.139 1.139 24.323) 24.376 2.354 ( 0.264 -0.264 -5.499) 5.512 2.423 ( -2.848 2.848 0.828) 4.111 2.532 ( -0.812 0.812 -0.537) 1.268 2.546 ( -1.064 1.064 -0.233) 1.522 2.751 ( -3.192 3.192 -0.320) 4.526 2.758 ( -3.868 3.868 -0.743) 5.521 2.999 ( -0.276 0.276 11.951) 11.957 3.009 ( -1.128 1.128 11.439) 11.550 3.914 ( 5.416 -5.416 5.133) 9.220 5.601 ( -0.738 0.738 -8.087) 8.154 5.606 ( -1.096 1.096 -7.684) 7.839 6.166 ( 3.629 -3.629 1.465) 5.337 6.204 ( 1.130 -1.130 -2.104) 2.642 6.254 ( 2.485 -2.485 3.010) 4.628 6.431 ( 1.890 -1.890 2.942) 3.975 6.443 ( -1.057 1.057 -8.323) 8.456 6.541 ( -1.099 1.099 2.273) 2.754 6.636 ( -6.550 6.550 -7.351) 11.825 7.846 ( 2.138 -2.138 -0.601) 3.083 7.858 ( 1.296 -1.296 0.737) 1.976 8.004 ( 0.771 -0.771 4.124) 4.266 14.802 ( 0.250 -0.250 0.034) 0.355 14.935 ( 2.820 -2.820 6.025) 7.225 15.460 ( 0.193 -0.193 0.093) 0.289 15.469 ( -0.380 0.380 0.653) 0.846 16.085 ( 0.143 -0.143 -2.486) 2.494 16.524 ( -1.375 1.375 -11.083) 11.252 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( -7.373 7.373 12.790) 16.502 1.750 ( -8.455 8.455 11.813) 16.809 2.266 ( 1.136 -1.136 -5.665) 5.889 2.430 ( 1.654 -1.654 -1.198) 2.628 2.521 ( -0.286 0.286 9.711) 9.719 2.599 ( -1.340 1.340 6.558) 6.826 2.626 ( -6.445 6.445 -0.191) 9.117 2.859 ( -6.671 6.671 -0.662) 9.457 2.884 ( -8.289 8.289 -0.946) 11.760 3.126 ( 1.160 -1.160 10.292) 10.422 3.152 ( 0.019 -0.019 9.542) 9.542 3.773 ( 7.312 -7.312 -3.145) 10.809 5.541 ( -1.758 1.758 -6.803) 7.243 5.575 ( -2.425 2.425 -4.302) 5.502 6.079 ( 5.666 -5.666 1.624) 8.176 6.152 ( 1.216 -1.216 -1.603) 2.351 6.178 ( 1.639 -1.639 -3.186) 3.940 6.413 ( 2.852 -2.852 3.503) 5.342 6.428 ( -2.903 2.903 -4.742) 6.272 6.580 ( -0.612 0.612 0.843) 1.208 6.714 ( -5.079 5.079 -3.771) 8.112 7.770 ( 3.474 -3.474 -0.643) 4.955 7.848 ( 1.399 -1.399 3.141) 3.712 8.027 ( 1.327 -1.327 4.005) 4.423 14.794 ( 0.407 -0.407 0.029) 0.576 14.927 ( 3.667 -3.667 5.929) 7.877 15.455 ( 0.322 -0.322 0.093) 0.465 15.493 ( -0.072 0.072 2.225) 2.228 16.054 ( -0.008 0.008 -2.412) 2.412 16.437 ( -2.537 2.537 -11.258) 11.816 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( -5.189 5.189 8.223) 11.022 2.023 ( -5.169 5.169 6.984) 10.110 2.160 ( 2.069 -2.069 -5.761) 6.462 2.351 ( 3.262 -3.262 -1.847) 4.968 2.571 ( 0.265 -0.265 2.131) 2.163 2.700 ( 0.635 -0.635 6.581) 6.642 2.776 ( -6.722 6.722 -1.511) 9.626 3.039 ( -7.729 7.729 1.016) 10.978 3.105 ( -6.762 6.762 3.176) 10.077 3.170 ( 3.374 -3.374 5.830) 7.534 3.223 ( -0.060 0.060 3.753) 3.754 3.518 ( 6.019 -6.019 -11.406) 14.232 5.525 ( -2.714 2.714 -4.847) 6.182 5.623 ( -3.590 3.590 0.285) 5.084 5.937 ( 7.344 -7.344 1.275) 10.465 6.115 ( 0.683 -0.683 -0.817) 1.265 6.141 ( -0.949 0.949 -2.188) 2.567 6.383 ( 3.197 -3.197 3.715) 5.851 6.443 ( -2.577 2.577 -3.549) 5.087 6.590 ( 0.060 -0.060 -0.011) 0.086 6.777 ( -3.910 3.910 -3.621) 6.610 7.677 ( 3.482 -3.482 -0.816) 4.991 7.865 ( 1.440 -1.440 5.123) 5.513 8.034 ( 1.584 -1.584 2.921) 3.681 14.784 ( 0.449 -0.449 -0.029) 0.635 14.908 ( 3.273 -3.273 4.865) 6.716 15.448 ( 0.305 -0.305 0.122) 0.449 15.519 ( 0.890 -0.890 3.629) 3.841 16.032 ( -0.455 0.455 -1.966) 2.068 16.387 ( -3.925 3.925 -9.700) 11.176 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.990 ( 5.831 -5.831 -5.254) 9.778 2.114 ( 0.560 -0.560 3.838) 3.919 2.201 ( -4.196 4.196 2.340) 6.379 2.256 ( 1.203 -1.203 -1.575) 2.319 2.570 ( 1.655 -1.655 1.156) 2.610 2.726 ( 2.594 -2.594 4.502) 5.807 2.893 ( -4.219 4.219 -1.166) 6.079 3.083 ( 4.611 -4.611 -7.436) 9.890 3.103 ( 5.591 -5.591 1.524) 8.053 3.207 ( 6.585 -6.585 -0.861) 9.352 3.212 ( -5.066 5.066 1.143) 7.256 3.431 ( -8.271 8.271 -3.434) 12.191 5.554 ( -3.454 3.454 -2.643) 5.554 5.740 ( -4.000 4.000 3.372) 6.585 5.785 ( 5.937 -5.937 0.742) 8.429 6.099 ( 0.078 -0.078 -0.426) 0.440 6.161 ( -1.778 1.778 -0.165) 2.519 6.354 ( 2.630 -2.630 3.196) 4.903 6.470 ( -2.891 2.891 -2.887) 5.005 6.584 ( 0.387 -0.387 0.018) 0.548 6.814 ( -2.981 2.981 -3.802) 5.677 7.598 ( 2.071 -2.071 -0.932) 3.074 7.894 ( 1.666 -1.666 5.785) 6.247 8.020 ( 1.567 -1.567 1.054) 2.454 14.774 ( 0.343 -0.343 -0.088) 0.493 14.888 ( 2.494 -2.494 3.370) 4.878 15.444 ( 0.164 -0.164 0.137) 0.270 15.531 ( 1.712 -1.712 3.526) 4.278 16.031 ( -1.030 1.030 -1.213) 1.896 16.399 ( -5.178 5.178 -6.507) 9.797 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 10.027 -10.027 -5.597) 15.245 1.994 ( 8.548 -8.548 -0.559) 12.102 2.306 ( -3.337 3.337 0.601) 4.758 2.307 ( -3.397 3.397 0.910) 4.890 2.492 ( 6.119 -6.119 -0.703) 8.682 2.692 ( 3.952 -3.952 3.705) 6.706 2.871 ( 2.733 -2.733 -9.252) 10.027 2.924 ( 3.245 -3.245 0.910) 4.679 2.963 ( 4.078 -4.078 -2.199) 6.172 3.037 ( 7.409 -7.409 -0.359) 10.484 3.288 ( -0.301 0.301 0.679) 0.801 3.567 ( -4.085 4.085 -0.063) 5.777 5.622 ( -3.854 3.854 -0.822) 5.513 5.682 ( 2.602 -2.602 0.016) 3.679 5.880 ( -3.601 3.601 3.328) 6.084 6.101 ( -0.638 0.638 -0.333) 0.961 6.212 ( -1.884 1.884 1.061) 2.867 6.338 ( 1.222 -1.222 1.925) 2.587 6.507 ( -2.506 2.506 -1.773) 3.963 6.571 ( 0.838 -0.838 0.046) 1.186 6.837 ( -2.861 2.861 -3.178) 5.146 7.567 ( -0.377 0.377 -0.596) 0.799 7.918 ( 1.769 -1.769 5.094) 5.676 7.987 ( 1.118 -1.118 -1.155) 1.958 14.767 ( 0.088 -0.088 -0.079) 0.147 14.869 ( 1.688 -1.688 1.736) 2.952 15.444 ( -0.011 0.011 0.091) 0.093 15.521 ( 1.802 -1.802 1.911) 3.185 16.051 ( -1.426 1.426 -0.405) 2.057 16.473 ( -5.631 5.631 -2.795) 8.440 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 13.178 -13.178 -0.000) 18.637 1.745 ( 12.038 -12.038 -0.000) 17.025 2.247 ( 13.873 -13.873 -0.000) 19.620 2.386 ( -3.069 3.069 0.000) 4.340 2.390 ( -3.033 3.033 0.000) 4.289 2.631 ( 3.060 -3.060 -0.000) 4.328 2.762 ( 7.483 -7.483 -0.000) 10.582 2.763 ( 2.898 -2.898 -0.000) 4.099 2.870 ( 5.051 -5.051 -0.000) 7.143 2.880 ( 4.658 -4.658 -0.000) 6.588 3.246 ( 3.947 -3.947 -0.000) 5.581 3.622 ( -0.720 0.720 0.000) 1.018 5.666 ( -1.189 1.189 0.000) 1.681 5.709 ( -3.813 3.813 0.000) 5.392 5.966 ( -1.816 1.816 0.000) 2.569 6.125 ( -1.671 1.671 0.000) 2.363 6.259 ( -1.177 1.177 0.000) 1.665 6.338 ( -0.037 0.037 0.000) 0.053 6.536 ( -0.551 0.551 0.000) 0.779 6.541 ( 1.712 -1.712 -0.000) 2.422 6.897 ( -4.280 4.280 0.000) 6.053 7.604 ( -2.876 2.876 0.000) 4.068 7.917 ( 1.518 -1.518 -0.000) 2.147 7.955 ( 0.366 -0.366 -0.000) 0.517 14.769 ( -0.236 0.236 0.000) 0.334 14.848 ( 1.046 -1.046 -0.000) 1.479 15.446 ( -0.140 0.140 0.000) 0.198 15.495 ( 1.281 -1.281 -0.000) 1.811 16.084 ( -1.466 1.466 0.000) 2.073 16.587 ( -5.179 5.179 0.000) 7.325 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( -0.000 0.000 17.873) 17.873 1.477 ( -0.000 0.000 17.873) 17.873 2.289 ( 0.000 -0.000 -5.842) 5.842 2.398 ( -0.000 0.000 1.447) 1.447 2.516 ( 0.000 -0.000 -1.367) 1.367 2.516 ( 0.000 -0.000 -1.367) 1.367 2.540 ( -0.000 0.000 21.386) 21.386 2.685 ( 0.000 -0.000 -3.244) 3.244 2.685 ( 0.000 -0.000 -3.244) 3.244 3.156 ( -0.000 0.000 13.533) 13.533 3.156 ( -0.000 0.000 13.533) 13.533 4.000 ( 0.000 -0.000 -2.561) 2.561 5.495 ( 0.000 -0.000 -7.828) 7.828 5.495 ( 0.000 -0.000 -7.828) 7.828 6.192 ( 0.000 -0.000 -2.303) 2.303 6.192 ( 0.000 -0.000 -2.303) 2.303 6.248 ( 0.000 -0.000 -15.571) 15.571 6.373 ( -0.000 0.000 8.043) 8.043 6.483 ( -0.000 0.000 2.253) 2.253 6.558 ( -0.000 0.000 2.516) 2.516 6.558 ( -0.000 0.000 2.516) 2.516 7.865 ( 0.000 -0.000 -0.579) 0.579 7.865 ( 0.000 -0.000 -0.579) 0.579 8.078 ( -0.000 0.000 5.749) 5.749 14.805 ( -0.000 0.000 0.019) 0.019 15.061 ( -0.000 0.000 8.382) 8.382 15.464 ( -0.000 0.000 0.119) 0.119 15.464 ( -0.000 0.000 0.119) 0.119 16.055 ( 0.000 -0.000 -2.817) 2.817 16.362 ( 0.000 -0.000 -12.861) 12.861 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( -3.765 3.765 14.694) 15.629 1.741 ( -4.979 4.979 14.293) 15.934 2.219 ( 0.404 -0.404 -5.191) 5.222 2.436 ( -0.719 0.719 0.211) 1.039 2.509 ( -2.113 2.113 -1.694) 3.435 2.529 ( -2.199 2.199 -0.708) 3.189 2.671 ( -2.362 2.362 -2.249) 4.027 2.698 ( -4.661 4.661 -2.819) 7.169 2.775 ( -1.006 1.006 14.769) 14.838 3.289 ( 1.386 -1.386 10.924) 11.098 3.294 ( 0.984 -0.984 10.751) 10.841 3.853 ( 5.411 -5.411 -10.374) 12.891 5.425 ( -1.249 1.249 -6.398) 6.637 5.448 ( -2.955 2.955 -5.590) 6.979 6.104 ( -0.326 0.326 -7.323) 7.338 6.156 ( 0.715 -0.715 -1.821) 2.083 6.161 ( 0.812 -0.812 -3.254) 3.451 6.424 ( 2.237 -2.237 5.371) 6.234 6.497 ( 1.036 -1.036 2.524) 2.918 6.582 ( 0.030 -0.030 1.184) 1.185 6.620 ( -2.526 2.526 1.228) 3.778 7.832 ( 2.168 -2.168 -0.527) 3.112 7.866 ( -0.560 0.560 0.090) 0.797 8.128 ( 1.516 -1.516 5.667) 6.059 14.803 ( 0.242 -0.242 0.013) 0.342 15.109 ( 4.354 -4.354 8.315) 10.346 15.463 ( 0.209 -0.209 0.113) 0.316 15.497 ( -1.874 1.874 2.027) 3.337 16.022 ( -0.068 0.068 -2.843) 2.845 16.230 ( -2.061 2.061 -13.343) 13.658 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( -3.935 3.935 9.553) 11.056 1.992 ( -4.459 4.459 8.002) 10.188 2.146 ( 1.274 -1.274 -3.950) 4.341 2.400 ( 2.368 -2.368 -1.401) 3.630 2.579 ( -1.494 1.494 0.754) 2.244 2.594 ( -6.241 6.241 -2.194) 9.094 2.750 ( -4.559 4.559 1.083) 6.538 2.844 ( -8.641 8.641 -0.295) 12.223 2.955 ( -3.611 3.611 7.855) 9.369 3.334 ( 3.689 -3.689 6.493) 8.329 3.335 ( 3.852 -3.852 3.475) 6.462 3.553 ( 7.134 -7.134 -11.631) 15.397 5.406 ( -2.530 2.530 -4.250) 5.556 5.502 ( -5.397 5.397 -2.278) 7.965 6.067 ( -1.446 1.446 -3.568) 4.112 6.086 ( 3.592 -3.592 -0.542) 5.108 6.123 ( 0.681 -0.681 -0.821) 1.266 6.411 ( 1.765 -1.765 1.530) 2.928 6.491 ( 2.340 -2.340 3.039) 4.493 6.584 ( -0.060 0.060 -0.504) 0.511 6.686 ( -2.446 2.446 -0.076) 3.460 7.755 ( 3.612 -3.612 -0.523) 5.135 7.894 ( -1.141 1.141 1.046) 1.923 8.139 ( 2.655 -2.655 4.436) 5.812 14.795 ( 0.425 -0.425 -0.014) 0.601 15.070 ( 5.268 -5.268 5.368) 9.183 15.457 ( 0.320 -0.320 0.103) 0.464 15.579 ( -0.594 0.594 5.436) 5.501 15.994 ( -0.576 0.576 -2.864) 2.977 16.156 ( -4.388 4.388 -11.424) 13.001 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( 3.375 -3.375 -2.541) 5.407 2.126 ( -2.993 2.993 4.519) 6.191 2.141 ( -3.300 3.300 2.536) 5.311 2.306 ( 3.952 -3.952 -1.787) 5.867 2.612 ( -0.132 0.132 1.283) 1.296 2.736 ( -7.166 7.166 -1.242) 10.210 2.843 ( 1.548 -1.548 6.774) 7.119 3.057 ( -8.549 8.549 0.481) 12.100 3.122 ( 6.664 -6.664 -12.064) 15.309 3.169 ( -9.531 9.531 1.332) 13.544 3.270 ( 5.949 -5.949 2.251) 8.709 3.358 ( 5.691 -5.691 0.545) 8.067 5.442 ( -3.519 3.519 -1.905) 5.329 5.635 ( -6.476 6.476 0.259) 9.162 5.952 ( 6.792 -6.792 0.209) 9.607 6.098 ( -2.603 2.603 -0.949) 3.802 6.104 ( 0.497 -0.497 -0.178) 0.726 6.399 ( -0.585 0.585 -0.580) 1.010 6.455 ( 3.212 -3.212 2.005) 4.966 6.582 ( -0.306 0.306 -0.521) 0.678 6.734 ( -2.026 2.026 -0.683) 2.945 7.660 ( 3.691 -3.691 -0.432) 5.238 7.935 ( -0.974 0.974 1.195) 1.823 8.107 ( 3.326 -3.326 2.233) 5.206 14.783 ( 0.484 -0.484 -0.033) 0.686 15.002 ( 4.217 -4.217 2.418) 6.436 15.451 ( 0.290 -0.290 0.073) 0.416 15.621 ( 2.010 -2.010 3.983) 4.894 15.989 ( -1.287 1.287 -1.565) 2.400 16.181 ( -6.477 6.477 -6.013) 10.958 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 7.176 -7.176 -0.000) 10.148 2.168 ( 6.350 -6.350 -0.000) 8.981 2.230 ( -3.324 3.324 0.000) 4.700 2.231 ( -3.408 3.408 0.000) 4.820 2.596 ( 2.611 -2.611 -0.000) 3.692 2.831 ( 4.330 -4.330 -0.000) 6.123 2.876 ( -4.741 4.741 0.000) 6.705 2.878 ( 4.551 -4.551 -0.000) 6.436 3.122 ( 7.322 -7.322 -0.000) 10.355 3.212 ( 7.115 -7.115 -0.000) 10.062 3.227 ( -5.164 5.164 0.000) 7.303 3.408 ( -9.029 9.029 0.000) 12.769 5.522 ( -4.001 4.001 0.000) 5.658 5.788 ( -5.731 5.731 0.000) 8.104 5.791 ( 6.306 -6.306 -0.000) 8.918 6.095 ( 0.172 -0.172 -0.000) 0.243 6.159 ( -2.796 2.796 0.000) 3.954 6.395 ( 2.656 -2.656 -0.000) 3.756 6.431 ( -2.456 2.456 0.000) 3.473 6.583 ( 0.093 -0.093 -0.000) 0.132 6.772 ( -1.747 1.747 0.000) 2.471 7.586 ( 2.165 -2.165 -0.000) 3.062 7.960 ( -0.394 0.394 0.000) 0.558 8.039 ( 3.391 -3.391 -0.000) 4.796 14.773 ( 0.367 -0.367 -0.000) 0.519 14.933 ( 2.840 -2.840 -0.000) 4.016 15.446 ( 0.155 -0.155 -0.000) 0.219 15.586 ( 2.492 -2.492 -0.000) 3.524 16.014 ( -1.442 1.442 0.000) 2.039 16.307 ( -6.693 6.693 0.000) 9.465 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( -0.000 0.000 13.323) 13.323 1.851 ( -0.000 0.000 13.323) 13.323 2.168 ( 0.000 -0.000 -3.936) 3.936 2.427 ( -0.000 0.000 0.884) 0.884 2.465 ( 0.000 -0.000 -3.311) 3.311 2.465 ( 0.000 -0.000 -3.311) 3.311 2.600 ( 0.000 -0.000 -3.125) 3.125 2.600 ( 0.000 -0.000 -3.125) 3.125 2.966 ( -0.000 0.000 15.523) 15.523 3.424 ( -0.000 0.000 8.375) 8.375 3.424 ( -0.000 0.000 8.375) 8.375 3.762 ( 0.000 -0.000 -15.571) 15.571 5.343 ( 0.000 -0.000 -4.746) 4.746 5.343 ( 0.000 -0.000 -4.746) 4.746 6.020 ( 0.000 -0.000 -4.435) 4.435 6.143 ( 0.000 -0.000 -1.665) 1.665 6.143 ( 0.000 -0.000 -1.665) 1.665 6.527 ( -0.000 0.000 1.381) 1.381 6.531 ( -0.000 0.000 4.902) 4.902 6.603 ( -0.000 0.000 1.301) 1.301 6.603 ( -0.000 0.000 1.301) 1.301 7.853 ( 0.000 -0.000 -0.354) 0.354 7.853 ( 0.000 -0.000 -0.354) 0.354 8.209 ( -0.000 0.000 4.642) 4.642 14.806 ( -0.000 0.000 0.012) 0.012 15.299 ( -0.000 0.000 11.538) 11.538 15.466 ( -0.000 0.000 0.088) 0.088 15.466 ( -0.000 0.000 0.088) 0.088 15.975 ( 0.000 -0.000 -6.219) 6.219 16.057 ( 0.000 -0.000 -10.019) 10.019 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( -1.666 1.666 7.846) 8.192 2.009 ( -1.917 1.917 7.154) 7.651 2.128 ( 0.375 -0.375 -2.097) 2.163 2.423 ( 0.663 -0.663 -1.981) 2.192 2.457 ( -2.762 2.762 -1.250) 4.101 2.495 ( -5.451 5.451 -1.887) 7.937 2.599 ( -2.820 2.820 -1.784) 4.369 2.651 ( -6.338 6.338 -0.951) 9.013 3.110 ( 2.295 -2.295 12.855) 13.258 3.445 ( 4.549 -4.549 -3.066) 7.126 3.472 ( 2.331 -2.331 4.120) 5.277 3.547 ( 2.161 -2.161 -7.893) 8.464 5.317 ( -1.493 1.493 -2.422) 3.213 5.351 ( -4.161 4.161 -2.274) 6.309 6.001 ( -1.172 1.172 -1.479) 2.221 6.121 ( 0.690 -0.690 -0.879) 1.314 6.124 ( 0.239 -0.239 -0.757) 0.829 6.517 ( 3.793 -3.793 2.131) 5.772 6.543 ( -0.149 0.149 1.132) 1.151 6.597 ( 1.345 -1.345 0.205) 1.913 6.644 ( -1.647 1.647 0.601) 2.405 7.823 ( 2.245 -2.245 -0.212) 3.182 7.867 ( -1.298 1.298 0.009) 1.836 8.233 ( 1.578 -1.578 2.603) 3.429 14.803 ( 0.253 -0.253 0.001) 0.358 15.275 ( 7.157 -7.157 4.190) 10.955 15.465 ( 0.202 -0.202 0.052) 0.291 15.604 ( -4.667 4.667 8.139) 10.479 15.874 ( -2.027 2.027 -12.224) 12.556 16.005 ( -0.683 0.683 -2.394) 2.582 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.084 ( -0.565 0.565 0.000) 0.800 2.094 ( -2.202 2.202 0.000) 3.115 2.105 ( -0.258 0.258 0.000) 0.365 2.374 ( 2.529 -2.529 -0.000) 3.577 2.559 ( -6.508 6.508 0.000) 9.204 2.588 ( -2.220 2.220 0.000) 3.140 2.757 ( -10.492 10.492 0.000) 14.838 2.842 ( -9.385 9.385 0.000) 13.273 3.143 ( 3.102 -3.102 -0.000) 4.386 3.199 ( 7.765 -7.765 -0.000) 10.981 3.413 ( 4.622 -4.622 -0.000) 6.537 3.474 ( 3.553 -3.553 -0.000) 5.024 5.355 ( -2.786 2.786 0.000) 3.940 5.471 ( -6.691 6.691 0.000) 9.462 6.033 ( -2.179 2.179 0.000) 3.082 6.075 ( 3.241 -3.241 -0.000) 4.583 6.113 ( 0.371 -0.371 -0.000) 0.524 6.435 ( 3.411 -3.411 -0.000) 4.823 6.543 ( 2.905 -2.905 -0.000) 4.108 6.564 ( -0.673 0.673 0.000) 0.952 6.687 ( -1.802 1.802 0.000) 2.548 7.749 ( 3.715 -3.715 -0.000) 5.254 7.906 ( -1.740 1.740 0.000) 2.460 8.196 ( 2.817 -2.817 -0.000) 3.984 14.794 ( 0.441 -0.441 -0.000) 0.623 15.139 ( 6.035 -6.035 -0.000) 8.534 15.459 ( 0.310 -0.310 -0.000) 0.439 15.706 ( 2.228 -2.228 -0.000) 3.151 15.891 ( -6.507 6.507 0.000) 9.202 16.021 ( -2.601 2.601 0.000) 3.679 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( -0.000 0.000 0.000) 0.000 2.040 ( -0.000 0.000 0.000) 0.000 2.120 ( -0.000 0.000 0.000) 0.000 2.394 ( -0.000 0.000 0.000) 0.000 2.394 ( -0.000 0.000 0.000) 0.000 2.437 ( -0.000 0.000 0.000) 0.000 2.564 ( -0.000 0.000 0.000) 0.000 2.564 ( -0.000 0.000 0.000) 0.000 3.252 ( -0.000 0.000 0.000) 0.000 3.448 ( 0.000 -0.000 -0.000) 0.000 3.526 ( -0.000 0.000 0.000) 0.000 3.526 ( -0.000 0.000 0.000) 0.000 5.285 ( -0.000 0.000 0.000) 0.000 5.285 ( -0.000 0.000 0.000) 0.000 5.979 ( -0.000 0.000 0.000) 0.000 6.122 ( -0.000 0.000 0.000) 0.000 6.122 ( -0.000 0.000 0.000) 0.000 6.544 ( -0.000 0.000 0.000) 0.000 6.590 ( -0.000 0.000 0.000) 0.000 6.618 ( -0.000 0.000 0.000) 0.000 6.618 ( -0.000 0.000 0.000) 0.000 7.849 ( -0.000 0.000 0.000) 0.000 7.849 ( -0.000 0.000 0.000) 0.000 8.268 ( -0.000 0.000 0.000) 0.000 14.806 ( -0.000 0.000 0.000) 0.000 15.467 ( -0.000 0.000 0.000) 0.000 15.467 ( -0.000 0.000 0.000) 0.000 15.522 ( 0.000 -0.000 -0.000) 0.000 15.764 ( -0.000 0.000 0.000) 0.000 15.988 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 132 (32/47) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( -0.000 9.328 17.910) 20.193 1.349 ( -0.000 20.570 13.737) 24.735 1.991 ( -0.000 6.486 27.909) 28.653 2.413 ( 0.000 -0.852 -5.078) 5.149 2.444 ( -0.000 3.052 -0.141) 3.055 2.542 ( -0.000 3.504 0.819) 3.598 2.570 ( -0.000 2.105 0.261) 2.121 2.708 ( -0.000 1.753 6.222) 6.464 2.764 ( -0.000 4.896 9.029) 10.271 2.866 ( -0.000 -0.754 6.405) 6.450 3.013 ( -0.000 11.129 -0.239) 11.132 3.765 ( -0.000 -8.795 9.283) 12.788 5.688 ( 0.000 -0.455 -6.278) 6.294 5.714 ( 0.000 1.539 -8.481) 8.619 6.079 ( 0.000 -5.951 5.476) 8.087 6.186 ( 0.000 -3.315 -1.771) 3.758 6.270 ( -0.000 0.517 -0.450) 0.686 6.369 ( 0.000 -2.848 1.108) 3.056 6.503 ( -0.000 1.298 2.975) 3.246 6.512 ( -0.000 1.978 0.453) 2.029 6.847 ( 0.000 7.381 -15.739) 17.384 7.766 ( 0.000 -8.254 0.991) 8.313 7.889 ( -0.000 0.841 0.003) 0.841 7.960 ( -0.000 -0.539 1.874) 1.950 14.795 ( 0.000 -1.145 0.331) 1.192 14.857 ( -0.000 -2.208 3.563) 4.192 15.455 ( 0.000 -0.437 0.254) 0.506 15.470 ( -0.000 0.761 0.416) 0.867 16.108 ( 0.000 -0.608 -1.972) 2.063 16.645 ( 0.000 0.047 -8.592) 8.592 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( -8.572 8.907 14.281) 18.888 1.720 ( -2.125 14.990 10.589) 18.475 2.321 ( 1.242 0.831 2.538) 2.945 2.361 ( -2.170 2.910 9.705) 10.362 2.423 ( 0.132 -3.353 -1.137) 3.543 2.601 ( 1.954 3.356 1.780) 4.272 2.672 ( -2.547 10.910 1.033) 11.251 2.801 ( -7.365 2.900 0.322) 7.922 2.913 ( -1.451 3.662 5.839) 7.044 2.996 ( -0.845 -0.090 12.597) 12.626 3.136 ( 0.107 10.057 -0.639) 10.078 3.721 ( 2.567 -9.049 3.861) 10.168 5.632 ( -0.369 1.489 -7.366) 7.524 5.640 ( -0.678 1.440 -4.449) 4.725 6.029 ( 3.849 -7.339 3.332) 8.931 6.137 ( -0.575 -2.533 -1.254) 2.885 6.238 ( 3.284 -0.235 -1.216) 3.510 6.347 ( -0.084 -2.482 0.696) 2.579 6.510 ( 0.404 1.964 -2.617) 3.297 6.560 ( -1.333 0.453 1.605) 2.135 6.805 ( -4.325 5.712 -9.784) 12.127 7.686 ( -0.427 -8.324 1.868) 8.542 7.880 ( 4.744 1.503 1.587) 5.223 7.983 ( -0.603 -0.638 2.110) 2.285 14.785 ( -0.025 -1.233 0.499) 1.330 14.865 ( 1.879 -1.630 3.711) 4.467 15.454 ( 0.223 -0.503 0.599) 0.813 15.485 ( 0.958 1.153 1.008) 1.807 16.076 ( -0.072 -0.678 -2.089) 2.198 16.546 ( -1.776 -0.556 -9.133) 9.321 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( -8.021 6.436 9.559) 14.040 1.992 ( -1.675 8.967 7.375) 11.731 2.235 ( 1.705 -1.233 -6.040) 6.396 2.347 ( 1.199 -4.983 -1.317) 5.292 2.538 ( -0.148 1.064 5.799) 5.897 2.652 ( 2.268 3.040 4.406) 5.814 2.835 ( -2.754 10.126 -0.471) 10.504 2.987 ( -11.191 5.954 2.608) 12.942 3.008 ( -2.457 -1.878 3.771) 4.877 3.133 ( 1.969 0.716 10.141) 10.355 3.223 ( -0.685 5.745 -1.370) 5.946 3.585 ( 1.709 -7.166 -5.734) 9.335 5.572 ( -2.383 0.842 -6.929) 7.376 5.660 ( -0.080 4.409 0.821) 4.486 5.905 ( 5.934 -8.218 1.754) 10.287 6.110 ( -0.498 -1.179 -0.704) 1.461 6.187 ( 1.890 0.288 -1.650) 2.526 6.329 ( 1.192 -1.818 1.731) 2.779 6.496 ( -1.252 1.297 -3.567) 3.997 6.583 ( -0.231 -0.312 0.831) 0.917 6.823 ( -5.226 2.844 -6.256) 8.633 7.631 ( -0.431 -5.355 1.788) 5.662 7.862 ( 6.573 1.316 4.072) 7.843 8.004 ( -0.038 -0.305 1.614) 1.643 14.779 ( 0.031 -0.760 0.430) 0.874 14.866 ( 2.887 -0.801 3.664) 4.733 15.452 ( 0.595 -0.353 0.843) 1.091 15.497 ( 1.878 0.842 1.811) 2.741 16.049 ( -0.561 -0.459 -1.821) 1.960 16.468 ( -4.164 -0.564 -8.504) 9.485 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( 0.833 0.000 0.833) 1.178 2.064 ( 0.721 -0.000 0.721) 1.020 2.174 ( -0.889 0.000 -0.889) 1.257 2.274 ( 0.134 0.000 0.134) 0.190 2.570 ( 1.537 0.000 1.537) 2.173 2.687 ( 3.210 0.000 3.210) 4.540 2.928 ( -0.181 -0.000 -0.181) 0.256 3.017 ( -1.446 0.000 -1.446) 2.045 3.173 ( 2.666 -0.000 2.666) 3.770 3.206 ( -1.427 0.000 -1.427) 2.018 3.220 ( 2.129 -0.000 2.129) 3.011 3.453 ( -7.783 -0.000 -7.783) 11.006 5.550 ( -4.755 0.000 -4.755) 6.724 5.752 ( 2.407 -0.000 2.407) 3.404 5.768 ( 3.067 0.000 3.067) 4.337 6.102 ( -0.399 0.000 -0.399) 0.565 6.167 ( -0.250 -0.000 -0.250) 0.354 6.321 ( 2.042 0.000 2.042) 2.888 6.489 ( -2.688 0.000 -2.688) 3.801 6.586 ( 0.392 0.000 0.392) 0.555 6.835 ( -5.363 0.000 -5.363) 7.585 7.612 ( 0.602 0.000 0.602) 0.852 7.854 ( 6.139 0.000 6.139) 8.681 8.012 ( 0.803 0.000 0.803) 1.135 14.777 ( 0.216 0.000 0.216) 0.305 14.866 ( 3.421 -0.000 3.421) 4.838 15.451 ( 0.848 0.000 0.848) 1.199 15.502 ( 2.226 0.000 2.226) 3.148 16.039 ( -1.241 0.000 -1.241) 1.755 16.438 ( -6.686 0.000 -6.686) 9.455 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( -0.000 5.818 16.283) 17.291 1.673 ( -0.000 13.342 13.361) 18.882 2.280 ( 0.000 -0.693 -5.781) 5.823 2.437 ( 0.000 -0.502 -0.433) 0.663 2.521 ( -0.000 0.266 12.910) 12.913 2.555 ( -0.000 6.526 -0.063) 6.527 2.587 ( -0.000 3.865 5.042) 6.353 2.712 ( -0.000 2.427 -2.073) 3.192 2.829 ( -0.000 10.749 -1.816) 10.901 3.143 ( -0.000 -0.684 9.609) 9.633 3.156 ( -0.000 -0.033 13.618) 13.618 3.869 ( 0.000 -9.813 -2.648) 10.164 5.510 ( 0.000 1.193 -8.284) 8.370 5.551 ( 0.000 4.079 -4.912) 6.385 6.144 ( 0.000 -2.307 -2.166) 3.164 6.150 ( 0.000 -4.005 -0.221) 4.011 6.276 ( 0.000 0.981 -10.514) 10.559 6.314 ( -0.000 -4.028 4.595) 6.110 6.483 ( -0.000 0.861 0.846) 1.207 6.567 ( -0.000 0.558 2.364) 2.429 6.640 ( -0.000 5.351 -1.388) 5.528 7.787 ( 0.000 -6.223 0.384) 6.235 7.891 ( -0.000 2.121 0.153) 2.126 8.047 ( -0.000 -2.272 5.201) 5.676 14.799 ( 0.000 -0.564 0.094) 0.572 14.982 ( -0.000 -4.921 6.706) 8.317 15.472 ( -0.000 0.125 1.380) 1.386 15.481 ( -0.000 1.423 0.453) 1.493 16.053 ( 0.000 -0.219 -2.617) 2.626 16.396 ( 0.000 1.937 -12.222) 12.374 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( -4.821 5.205 11.923) 13.874 1.953 ( -1.273 9.879 8.942) 13.385 2.200 ( 0.943 -1.087 -5.163) 5.360 2.396 ( 0.637 -3.777 -1.015) 3.963 2.591 ( 1.698 2.793 1.343) 3.534 2.663 ( -3.040 8.995 -0.910) 9.538 2.705 ( -0.229 0.193 6.497) 6.504 2.811 ( -7.783 7.352 1.384) 10.795 2.974 ( -2.219 10.758 1.656) 11.109 3.197 ( 0.166 -4.282 4.398) 6.141 3.292 ( 2.338 0.035 10.774) 11.024 3.642 ( 3.232 -11.187 -10.247) 15.511 5.445 ( -2.489 0.891 -7.038) 7.518 5.588 ( -0.338 7.560 -0.924) 7.624 6.074 ( 3.291 -6.159 0.340) 6.991 6.106 ( -0.505 -0.537 -1.942) 2.077 6.174 ( 3.049 1.700 -4.372) 5.594 6.324 ( -4.400 -4.657 0.114) 6.408 6.489 ( 2.420 0.214 2.016) 3.157 6.591 ( 0.297 0.219 0.836) 0.913 6.693 ( -2.594 3.379 -1.558) 4.536 7.716 ( 0.302 -6.236 0.493) 6.263 7.919 ( 1.963 3.264 1.392) 4.055 8.069 ( 0.986 -3.108 4.792) 5.796 14.792 ( 0.185 -0.608 0.142) 0.651 14.984 ( 2.180 -4.544 5.651) 7.572 15.479 ( 2.104 0.917 1.301) 2.638 15.523 ( -0.832 0.625 2.806) 2.992 16.022 ( -0.285 -0.088 -2.344) 2.363 16.291 ( -2.985 2.055 -11.952) 12.490 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( -4.775 2.957 6.323) 8.457 2.101 ( 3.313 -2.293 -3.514) 5.346 2.143 ( -0.804 6.201 4.074) 7.463 2.314 ( 2.097 -4.643 -1.504) 5.312 2.612 ( 2.019 1.846 1.537) 3.138 2.745 ( -0.589 -1.873 3.344) 3.878 2.819 ( -2.475 10.463 -0.134) 10.753 3.051 ( -9.500 10.013 2.264) 13.987 3.084 ( -1.191 -8.339 1.909) 8.637 3.187 ( -4.051 4.045 -1.711) 5.974 3.299 ( 5.553 -5.365 -6.723) 10.238 3.373 ( 4.560 -4.207 0.561) 6.230 5.428 ( -5.372 0.203 -4.708) 7.146 5.706 ( -0.051 10.114 2.212) 10.353 5.935 ( 5.848 -8.458 0.627) 10.302 6.100 ( -0.337 0.034 -0.188) 0.387 6.139 ( 0.483 2.299 -2.175) 3.202 6.319 ( -5.014 -4.034 -1.434) 6.593 6.483 ( 3.399 0.563 2.148) 4.060 6.591 ( 0.316 0.184 -0.152) 0.396 6.735 ( -3.108 1.348 -1.965) 3.916 7.651 ( 1.358 -3.485 0.092) 3.741 7.952 ( 2.949 3.034 2.608) 4.970 8.062 ( 1.604 -3.361 3.087) 4.837 14.785 ( 0.398 -0.304 0.106) 0.512 14.964 ( 3.178 -2.721 3.831) 5.673 15.477 ( 2.724 1.319 0.969) 3.178 15.563 ( 0.720 -1.240 3.963) 4.215 16.006 ( -0.918 0.326 -1.696) 1.956 16.247 ( -6.765 2.362 -9.269) 11.716 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 7.592 -5.304 -3.329) 9.841 2.146 ( 2.716 -3.744 1.980) 5.031 2.180 ( -2.616 -1.475 0.255) 3.014 2.282 ( -0.888 5.120 0.295) 5.205 2.614 ( 4.171 0.431 1.982) 4.638 2.749 ( 0.220 -4.276 3.176) 5.331 2.905 ( 0.632 -10.029 -6.903) 12.191 2.944 ( 1.014 7.976 -1.041) 8.107 3.046 ( 3.658 -10.906 -3.578) 12.046 3.216 ( -3.316 1.364 0.124) 3.587 3.298 ( 10.172 -0.655 2.268) 10.442 3.388 ( -11.943 9.048 0.245) 14.985 5.464 ( -7.630 -0.512 -2.057) 7.919 5.773 ( 4.827 -7.824 0.358) 9.200 5.863 ( 0.737 10.706 2.811) 11.094 6.098 ( 0.197 0.055 -0.065) 0.215 6.168 ( -1.642 2.817 0.147) 3.264 6.312 ( -4.829 -3.906 -1.634) 6.423 6.479 ( 2.216 1.469 0.965) 2.829 6.589 ( 0.516 0.266 -0.013) 0.580 6.752 ( -3.271 -0.955 -1.781) 3.845 7.613 ( 2.330 1.153 -0.210) 2.608 7.976 ( 3.284 1.158 3.199) 4.729 8.026 ( 1.878 -2.276 0.243) 2.961 14.779 ( 0.582 0.274 0.033) 0.644 14.937 ( 3.660 -0.708 1.915) 4.191 15.470 ( 2.545 1.291 0.483) 2.894 15.563 ( 1.615 -2.562 2.258) 3.777 16.013 ( -1.625 0.722 -0.719) 1.918 16.291 ( -9.316 2.399 -4.319) 10.545 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 12.307 -8.429 -0.000) 14.917 1.971 ( 8.085 -10.713 -0.000) 13.421 2.258 ( -5.665 1.120 0.000) 5.774 2.359 ( -1.138 4.922 0.000) 5.052 2.541 ( 9.742 -1.619 -0.000) 9.876 2.703 ( 2.567 -5.664 -0.000) 6.219 2.758 ( -2.161 -6.219 -0.000) 6.584 2.845 ( 3.187 -11.356 -0.000) 11.794 2.975 ( 3.596 1.640 0.000) 3.952 3.159 ( 13.548 -0.438 -0.000) 13.556 3.217 ( -2.772 -6.562 -0.000) 7.124 3.614 ( -4.744 10.352 0.000) 11.387 5.541 ( -8.673 -1.044 0.000) 8.735 5.660 ( 1.125 -4.963 -0.000) 5.089 5.987 ( 1.905 9.192 0.000) 9.387 6.104 ( -0.406 1.036 0.000) 1.112 6.228 ( -1.073 3.115 0.000) 3.295 6.312 ( -4.320 -2.604 -0.000) 5.044 6.492 ( -0.976 0.930 0.000) 1.348 6.578 ( 1.367 -0.335 -0.000) 1.407 6.757 ( -4.545 -3.436 -0.000) 5.698 7.623 ( 2.462 5.741 0.000) 6.247 7.957 ( 1.768 -3.333 -0.000) 3.773 7.992 ( 2.999 2.064 0.000) 3.640 14.779 ( 0.641 0.898 0.000) 1.104 14.906 ( 3.845 0.891 -0.000) 3.947 15.460 ( 1.665 0.909 0.000) 1.897 15.527 ( 1.346 -2.382 -0.000) 2.736 16.041 ( -2.064 0.824 0.000) 2.222 16.407 ( -9.810 1.663 0.000) 9.950 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( -0.000 2.891 11.781) 12.130 1.955 ( -0.000 7.219 9.826) 12.193 2.161 ( 0.000 -0.600 -3.892) 3.938 2.426 ( 0.000 -2.068 -0.420) 2.110 2.518 ( -0.000 5.546 -3.154) 6.380 2.547 ( -0.000 5.686 -1.245) 5.821 2.675 ( -0.000 6.942 -0.706) 6.978 2.722 ( -0.000 8.078 -1.582) 8.232 2.946 ( -0.000 0.370 11.977) 11.983 3.337 ( 0.000 -7.132 5.464) 8.985 3.424 ( -0.000 -0.003 8.380) 8.380 3.644 ( 0.000 -9.143 -13.826) 16.575 5.347 ( 0.000 0.370 -5.132) 5.145 5.459 ( -0.000 8.959 -2.944) 9.431 6.045 ( 0.000 2.023 -3.978) 4.463 6.122 ( 0.000 -1.985 -1.388) 2.422 6.142 ( 0.000 0.175 -1.565) 1.575 6.421 ( 0.000 -7.989 3.562) 8.747 6.528 ( -0.000 0.178 1.974) 1.982 6.612 ( -0.000 0.026 1.377) 1.378 6.633 ( -0.000 2.187 -0.112) 2.190 7.787 ( 0.000 -5.073 -0.186) 5.076 7.895 ( -0.000 3.324 0.191) 3.329 8.172 ( -0.000 -2.958 4.589) 5.460 14.800 ( 0.000 -0.416 0.020) 0.417 15.145 ( 0.000 -8.134 6.114) 10.176 15.490 ( -0.000 1.973 0.300) 1.996 15.542 ( -0.000 2.255 5.366) 5.821 15.986 ( 0.000 0.621 -3.997) 4.045 16.095 ( 0.000 2.817 -11.756) 12.089 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( -2.403 1.597 5.279) 6.016 2.109 ( 0.891 0.835 -0.530) 1.331 2.116 ( -0.221 3.778 2.521) 4.547 2.376 ( 1.632 -3.785 -0.599) 4.165 2.561 ( -1.345 5.937 -1.887) 6.373 2.651 ( -3.460 8.951 -0.141) 9.597 2.790 ( -2.098 8.030 1.813) 8.495 2.859 ( -6.059 7.791 1.818) 10.035 3.060 ( -0.075 1.945 5.091) 5.450 3.219 ( 1.303 -12.153 -5.775) 13.519 3.381 ( 3.525 -8.722 -4.356) 10.368 3.483 ( 2.957 -0.814 3.447) 4.614 5.325 ( -3.827 0.024 -2.764) 4.721 5.573 ( -0.498 12.574 -0.484) 12.594 6.051 ( -0.765 2.590 -1.204) 2.957 6.067 ( 1.942 -3.976 -0.566) 4.461 6.125 ( 1.174 0.125 -0.585) 1.318 6.350 ( -1.726 -8.910 0.953) 9.125 6.549 ( 1.710 0.316 2.387) 2.953 6.592 ( 2.404 0.237 -0.827) 2.553 6.674 ( -2.854 1.041 -0.336) 3.056 7.718 ( 0.903 -5.246 -0.081) 5.324 7.941 ( 0.888 4.389 0.487) 4.504 8.165 ( 1.338 -4.025 2.497) 4.922 14.794 ( 0.284 -0.399 0.021) 0.490 15.090 ( 2.276 -6.542 2.626) 7.407 15.499 ( 3.208 2.574 0.397) 4.132 15.641 ( -0.480 -1.344 6.540) 6.694 15.952 ( -1.855 2.970 -5.398) 6.434 16.040 ( -3.632 2.382 -5.877) 7.308 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.046 ( 3.655 -2.641 -0.000) 4.509 2.117 ( -3.549 1.012 0.000) 3.691 2.208 ( -0.748 5.561 0.000) 5.611 2.286 ( 3.686 -5.271 -0.000) 6.432 2.625 ( -0.139 3.664 0.000) 3.666 2.801 ( -0.899 10.229 0.000) 10.268 2.881 ( -1.243 -2.830 -0.000) 3.091 2.960 ( 2.163 -11.427 -0.000) 11.630 3.079 ( -8.512 11.349 0.000) 14.186 3.171 ( -5.996 5.007 0.000) 7.812 3.207 ( 2.758 -11.729 -0.000) 12.049 3.432 ( 7.723 -0.603 -0.000) 7.747 5.370 ( -6.614 -0.311 0.000) 6.622 5.734 ( -0.256 13.341 0.000) 13.344 5.940 ( 5.619 -8.161 -0.000) 9.908 6.102 ( -1.884 3.559 0.000) 4.027 6.107 ( 0.872 -0.315 -0.000) 0.928 6.303 ( -4.959 -6.349 -0.000) 8.056 6.522 ( 4.911 0.340 -0.000) 4.923 6.583 ( -0.062 0.904 0.000) 0.906 6.712 ( -2.887 0.142 0.000) 2.890 7.650 ( 1.983 -2.964 -0.000) 3.566 7.980 ( 1.822 4.083 0.000) 4.471 8.107 ( 2.185 -4.532 -0.000) 5.031 14.786 ( 0.522 -0.159 -0.000) 0.546 15.013 ( 3.179 -3.447 -0.000) 4.689 15.489 ( 3.673 2.285 0.000) 4.326 15.637 ( 1.602 -3.459 -0.000) 3.812 15.978 ( -1.513 1.544 0.000) 2.162 16.114 ( -8.686 3.746 0.000) 9.459 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.047 ( -0.000 0.610 0.000) 0.610 2.085 ( -0.000 3.661 0.000) 3.661 2.113 ( 0.000 -0.512 0.000) 0.512 2.419 ( 0.000 -1.733 0.000) 1.733 2.460 ( -0.000 5.193 0.000) 5.193 2.522 ( -0.000 7.650 0.000) 7.650 2.669 ( -0.000 9.013 0.000) 9.013 2.698 ( -0.000 11.346 0.000) 11.346 3.190 ( 0.000 -4.608 0.000) 4.608 3.289 ( 0.000 -11.148 -0.000) 11.148 3.469 ( 0.000 -6.146 -0.000) 6.146 3.526 ( 0.000 -0.005 0.000) 0.005 5.284 ( 0.000 -0.030 0.000) 0.030 5.422 ( -0.000 10.761 0.000) 10.761 6.006 ( -0.000 2.247 0.000) 2.247 6.103 ( 0.000 -1.696 0.000) 1.696 6.125 ( -0.000 0.291 0.000) 0.291 6.464 ( 0.000 -8.921 0.000) 8.921 6.555 ( -0.000 0.908 0.000) 0.908 6.629 ( 0.000 -0.285 0.000) 0.285 6.630 ( -0.000 0.865 0.000) 0.865 7.785 ( 0.000 -4.893 0.000) 4.893 7.898 ( -0.000 3.830 0.000) 3.830 8.231 ( 0.000 -3.044 0.000) 3.044 14.800 ( 0.000 -0.393 0.000) 0.393 15.222 ( 0.000 -9.949 0.000) 9.949 15.494 ( -0.000 2.187 0.000) 2.187 15.734 ( 0.000 -2.477 -0.000) 2.477 15.766 ( -0.000 9.858 0.000) 9.858 15.994 ( -0.000 0.434 0.000) 0.434 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( -0.000 3.686 7.840) 8.664 2.133 ( -0.000 7.396 5.286) 9.091 2.142 ( 0.000 -0.996 -3.775) 3.904 2.337 ( -0.000 -5.042 -0.698) 5.090 2.700 ( 0.000 5.317 2.906) 6.060 2.702 ( -0.000 9.809 -2.252) 10.064 2.743 ( -0.000 -2.349 3.154) 3.932 2.913 ( -0.000 12.298 2.294) 12.510 3.068 ( -0.000 -3.720 4.019) 5.476 3.154 ( -0.000 0.338 -4.134) 4.148 3.380 ( -0.000 -12.367 -11.669) 17.003 3.425 ( 0.000 0.098 8.307) 8.308 5.359 ( -0.000 0.557 -6.033) 6.059 5.707 ( 0.000 11.000 2.152) 11.208 6.014 ( -0.000 -8.494 0.316) 8.499 6.093 ( -0.000 1.220 -0.714) 1.414 6.178 ( -0.000 3.635 -4.441) 5.739 6.218 ( -0.000 -7.264 0.144) 7.265 6.531 ( -0.000 -0.112 2.951) 2.953 6.603 ( -0.000 -0.698 0.705) 0.992 6.688 ( -0.000 2.058 -2.166) 2.988 7.663 ( -0.000 -4.039 0.764) 4.111 7.994 ( -0.000 4.770 1.245) 4.930 8.082 ( -0.000 -4.343 3.850) 5.804 14.789 ( -0.000 -0.414 0.250) 0.484 15.006 ( -0.000 -3.004 3.790) 4.836 15.542 ( -0.000 -1.706 5.450) 5.711 15.554 ( 0.000 3.303 0.868) 3.415 15.994 ( -0.000 -0.023 -1.809) 1.809 16.149 ( 0.000 0.879 -11.208) 11.243 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( 0.192 0.000 0.192) 0.271 2.088 ( 0.446 0.000 0.446) 0.630 2.243 ( 1.775 -0.000 1.775) 2.511 2.268 ( -0.251 0.000 -0.251) 0.355 2.718 ( 4.472 0.000 4.472) 6.324 2.737 ( 1.063 -0.000 1.064) 1.504 2.912 ( -3.337 0.000 -3.337) 4.719 2.916 ( -3.142 -0.000 -3.142) 4.444 3.113 ( -2.296 0.000 -2.296) 3.248 3.118 ( -1.650 -0.000 -1.650) 2.334 3.166 ( -0.942 -0.000 -0.942) 1.332 3.477 ( 3.985 0.000 3.985) 5.635 5.325 ( -3.369 0.000 -3.369) 4.765 5.871 ( 1.983 -0.000 1.983) 2.805 5.882 ( 1.273 0.000 1.273) 1.800 6.107 ( 0.595 -0.000 0.595) 0.842 6.141 ( -0.589 -0.000 -0.589) 0.833 6.197 ( -3.552 0.000 -3.552) 5.023 6.553 ( 2.768 0.000 2.768) 3.914 6.596 ( 0.109 0.000 0.109) 0.154 6.689 ( -2.029 0.000 -2.029) 2.870 7.643 ( 0.436 0.000 0.436) 0.617 8.049 ( 2.033 0.000 2.033) 2.875 8.061 ( 0.912 -0.000 0.912) 1.289 14.788 ( 0.192 0.000 0.192) 0.271 15.009 ( 1.817 -0.000 1.817) 2.570 15.557 ( 3.409 0.000 3.409) 4.820 15.595 ( 1.250 -0.000 1.250) 1.768 15.983 ( -0.797 0.000 -0.797) 1.127 16.080 ( -6.786 0.000 -6.786) 9.597 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( -0.000 0.720 0.000) 0.720 2.098 ( 0.000 -0.660 0.000) 0.660 2.198 ( -0.000 5.575 0.000) 5.575 2.329 ( 0.000 -5.109 0.000) 5.109 2.671 ( -0.000 11.850 0.000) 11.850 2.708 ( -0.000 8.182 0.000) 8.182 2.877 ( 0.000 -2.021 0.000) 2.021 2.942 ( -0.000 13.089 0.000) 13.089 2.984 ( 0.000 -13.902 -0.000) 13.902 3.134 ( -0.000 2.288 0.000) 2.288 3.246 ( 0.000 -11.983 -0.000) 11.983 3.526 ( 0.000 -0.003 0.000) 0.003 5.284 ( 0.000 -0.018 0.000) 0.018 5.735 ( -0.000 14.426 0.000) 14.426 6.015 ( 0.000 -7.275 0.000) 7.275 6.078 ( -0.000 3.893 0.000) 3.893 6.132 ( -0.000 0.207 0.000) 0.207 6.223 ( 0.000 -9.507 0.000) 9.507 6.582 ( -0.000 1.281 0.000) 1.281 6.611 ( 0.000 -1.096 0.000) 1.096 6.651 ( -0.000 0.645 0.000) 0.645 7.670 ( 0.000 -3.438 0.000) 3.438 8.010 ( -0.000 5.312 0.000) 5.312 8.134 ( 0.000 -4.941 0.000) 4.941 14.792 ( 0.000 -0.215 0.000) 0.215 15.053 ( 0.000 -3.834 0.000) 3.834 15.565 ( -0.000 3.663 0.000) 3.663 15.656 ( 0.000 -3.840 0.000) 3.840 15.939 ( -0.000 4.611 0.000) 4.611 15.997 ( 0.000 -0.584 -0.000) 0.584 =================== 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 3/30000 10.0 885.660 885.660 885.660 0.000 -0.000 -0.000 3/30000 20.0 107.475 107.475 107.475 0.000 -0.000 -0.000 3/30000 30.0 54.676 54.676 54.676 0.000 -0.000 -0.000 3/30000 40.0 35.751 35.751 35.751 0.000 -0.000 -0.000 3/30000 50.0 24.903 24.903 24.903 0.000 -0.000 -0.000 3/30000 60.0 18.232 18.232 18.232 0.000 -0.000 -0.000 3/30000 70.0 14.013 14.013 14.013 0.000 -0.000 -0.000 3/30000 80.0 11.239 11.239 11.239 0.000 -0.000 -0.000 3/30000 90.0 9.330 9.330 9.330 0.000 -0.000 -0.000 3/30000 100.0 7.960 7.960 7.960 0.000 -0.000 -0.000 3/30000 110.0 6.939 6.939 6.939 0.000 -0.000 -0.000 3/30000 120.0 6.154 6.154 6.154 0.000 -0.000 -0.000 3/30000 130.0 5.533 5.533 5.533 0.000 -0.000 -0.000 3/30000 140.0 5.032 5.032 5.032 0.000 -0.000 -0.000 3/30000 150.0 4.619 4.619 4.619 0.000 -0.000 -0.000 3/30000 160.0 4.272 4.272 4.272 0.000 -0.000 -0.000 3/30000 170.0 3.978 3.978 3.978 0.000 -0.000 -0.000 3/30000 180.0 3.724 3.724 3.724 0.000 -0.000 -0.000 3/30000 190.0 3.503 3.503 3.503 0.000 -0.000 -0.000 3/30000 200.0 3.309 3.309 3.309 0.000 -0.000 -0.000 3/30000 210.0 3.137 3.137 3.137 0.000 -0.000 -0.000 3/30000 220.0 2.983 2.983 2.983 0.000 -0.000 -0.000 3/30000 230.0 2.844 2.844 2.844 0.000 -0.000 -0.000 3/30000 240.0 2.719 2.719 2.719 0.000 -0.000 -0.000 3/30000 250.0 2.604 2.604 2.604 0.000 -0.000 -0.000 3/30000 260.0 2.500 2.500 2.500 0.000 -0.000 -0.000 3/30000 270.0 2.404 2.404 2.404 0.000 -0.000 -0.000 3/30000 280.0 2.315 2.315 2.315 0.000 -0.000 -0.000 3/30000 290.0 2.234 2.234 2.234 0.000 -0.000 -0.000 3/30000 300.0 2.157 2.157 2.157 0.000 -0.000 -0.000 3/30000 310.0 2.087 2.087 2.087 0.000 -0.000 -0.000 3/30000 320.0 2.020 2.020 2.020 0.000 -0.000 -0.000 3/30000 330.0 1.958 1.958 1.958 0.000 -0.000 -0.000 3/30000 340.0 1.900 1.900 1.900 0.000 -0.000 -0.000 3/30000 350.0 1.845 1.845 1.845 0.000 -0.000 -0.000 3/30000 360.0 1.794 1.794 1.794 0.000 -0.000 -0.000 3/30000 370.0 1.745 1.745 1.745 0.000 -0.000 -0.000 3/30000 380.0 1.699 1.699 1.699 0.000 -0.000 -0.000 3/30000 390.0 1.655 1.655 1.655 0.000 -0.000 -0.000 3/30000 400.0 1.614 1.614 1.614 0.000 -0.000 -0.000 3/30000 410.0 1.574 1.574 1.574 0.000 -0.000 -0.000 3/30000 420.0 1.537 1.537 1.537 0.000 -0.000 -0.000 3/30000 430.0 1.501 1.501 1.501 0.000 -0.000 -0.000 3/30000 440.0 1.467 1.467 1.467 0.000 -0.000 -0.000 3/30000 450.0 1.434 1.434 1.434 0.000 -0.000 -0.000 3/30000 460.0 1.403 1.403 1.403 0.000 -0.000 -0.000 3/30000 470.0 1.373 1.373 1.373 0.000 -0.000 -0.000 3/30000 480.0 1.345 1.345 1.345 0.000 -0.000 -0.000 3/30000 490.0 1.317 1.317 1.317 0.000 -0.000 -0.000 3/30000 500.0 1.291 1.291 1.291 0.000 -0.000 -0.000 3/30000 510.0 1.266 1.266 1.266 0.000 -0.000 -0.000 3/30000 520.0 1.242 1.242 1.242 0.000 -0.000 -0.000 3/30000 530.0 1.218 1.218 1.218 0.000 -0.000 -0.000 3/30000 540.0 1.196 1.196 1.196 0.000 -0.000 -0.000 3/30000 550.0 1.174 1.174 1.174 0.000 -0.000 -0.000 3/30000 560.0 1.153 1.153 1.153 0.000 -0.000 -0.000 3/30000 570.0 1.133 1.133 1.133 0.000 -0.000 -0.000 3/30000 580.0 1.114 1.114 1.114 0.000 -0.000 -0.000 3/30000 590.0 1.095 1.095 1.095 0.000 -0.000 -0.000 3/30000 600.0 1.077 1.077 1.077 0.000 -0.000 -0.000 3/30000 610.0 1.059 1.059 1.059 0.000 -0.000 -0.000 3/30000 620.0 1.042 1.042 1.042 0.000 -0.000 -0.000 3/30000 630.0 1.025 1.025 1.025 0.000 -0.000 -0.000 3/30000 640.0 1.009 1.009 1.009 0.000 -0.000 -0.000 3/30000 650.0 0.994 0.994 0.994 0.000 -0.000 -0.000 3/30000 660.0 0.979 0.979 0.979 0.000 -0.000 -0.000 3/30000 670.0 0.964 0.964 0.964 0.000 -0.000 -0.000 3/30000 680.0 0.950 0.950 0.950 0.000 -0.000 -0.000 3/30000 690.0 0.937 0.937 0.937 0.000 -0.000 -0.000 3/30000 700.0 0.923 0.923 0.923 0.000 -0.000 -0.000 3/30000 710.0 0.910 0.910 0.910 0.000 -0.000 -0.000 3/30000 720.0 0.898 0.898 0.898 0.000 -0.000 -0.000 3/30000 730.0 0.885 0.885 0.885 0.000 -0.000 -0.000 3/30000 740.0 0.874 0.874 0.874 0.000 -0.000 -0.000 3/30000 750.0 0.862 0.862 0.862 0.000 -0.000 -0.000 3/30000 760.0 0.851 0.851 0.851 0.000 -0.000 -0.000 3/30000 770.0 0.840 0.840 0.840 0.000 -0.000 -0.000 3/30000 780.0 0.829 0.829 0.829 0.000 -0.000 -0.000 3/30000 790.0 0.818 0.818 0.818 0.000 -0.000 -0.000 3/30000 800.0 0.808 0.808 0.808 0.000 -0.000 -0.000 3/30000 810.0 0.798 0.798 0.798 0.000 -0.000 -0.000 3/30000 820.0 0.789 0.789 0.789 0.000 -0.000 -0.000 3/30000 830.0 0.779 0.779 0.779 0.000 -0.000 -0.000 3/30000 840.0 0.770 0.770 0.770 0.000 -0.000 -0.000 3/30000 850.0 0.761 0.761 0.761 0.000 -0.000 -0.000 3/30000 860.0 0.752 0.752 0.752 0.000 -0.000 -0.000 3/30000 870.0 0.743 0.743 0.743 0.000 -0.000 -0.000 3/30000 880.0 0.735 0.735 0.735 0.000 -0.000 -0.000 3/30000 890.0 0.727 0.727 0.727 0.000 -0.000 -0.000 3/30000 900.0 0.719 0.719 0.719 0.000 -0.000 -0.000 3/30000 910.0 0.711 0.711 0.711 0.000 -0.000 -0.000 3/30000 920.0 0.703 0.703 0.703 0.000 -0.000 -0.000 3/30000 930.0 0.696 0.696 0.696 0.000 -0.000 -0.000 3/30000 940.0 0.688 0.688 0.688 0.000 -0.000 -0.000 3/30000 950.0 0.681 0.681 0.681 0.000 -0.000 -0.000 3/30000 960.0 0.674 0.674 0.674 0.000 -0.000 -0.000 3/30000 970.0 0.667 0.667 0.667 0.000 -0.000 -0.000 3/30000 980.0 0.660 0.660 0.660 0.000 -0.000 -0.000 3/30000 990.0 0.654 0.654 0.654 0.000 -0.000 -0.000 3/30000 1000.0 0.647 0.647 0.647 0.000 -0.000 -0.000 3/30000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:24:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|