----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:33:34]------------------------- Compiled with OpenMP support (max 32 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 4.963887245000000 4.963887245000000 b 4.963887245000000 0.000000000000000 4.963887245000000 c 4.963887245000000 4.963887245000000 0.000000000000000 Atomic positions (fractional): *1 Cl 0.23554364449916 0.76445635550084 0.23554364449916 35.453 2 Cl 0.76445635550084 0.23554364449916 0.23554364449916 35.453 3 Cl 0.23554364449916 0.76445635550084 0.76445635550084 35.453 4 Cl 0.76445635550084 0.23554364449916 0.76445635550084 35.453 5 Cl 0.76445635550084 0.76445635550084 0.23554364449916 35.453 6 Cl 0.23554364449916 0.23554364449916 0.76445635550084 35.453 *7 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 *8 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 9 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.927774489999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.927774489999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.927774489999999 Atomic positions (fractional): *1 Cl 0.50000000000000 0.73554364449916 0.00000000000000 35.453 > 1 2 Cl 0.23554364449916 0.00000000000000 0.00000000000000 35.453 > 2 3 Cl 0.76445635550084 0.00000000000000 0.00000000000000 35.453 > 3 4 Cl 0.50000000000000 0.26445635550084 0.00000000000000 35.453 > 4 5 Cl 0.00000000000000 0.00000000000000 0.76445635550084 35.453 > 5 6 Cl 0.50000000000000 0.00000000000000 0.73554364449916 35.453 > 6 7 Cl 0.50000000000000 0.23554364449916 0.50000000000000 35.453 > 1 8 Cl 0.23554364449916 0.50000000000000 0.50000000000000 35.453 > 2 9 Cl 0.76445635550084 0.50000000000000 0.50000000000000 35.453 > 3 10 Cl 0.50000000000000 0.76445635550084 0.50000000000000 35.453 > 4 11 Cl 0.00000000000000 0.50000000000000 0.26445635550084 35.453 > 5 12 Cl 0.50000000000000 0.50000000000000 0.23554364449916 35.453 > 6 13 Cl 0.00000000000000 0.73554364449916 0.50000000000000 35.453 > 1 14 Cl 0.73554364449916 0.00000000000000 0.50000000000000 35.453 > 2 15 Cl 0.26445635550084 0.00000000000000 0.50000000000000 35.453 > 3 16 Cl 0.00000000000000 0.26445635550084 0.50000000000000 35.453 > 4 17 Cl 0.50000000000000 0.00000000000000 0.26445635550084 35.453 > 5 18 Cl 0.00000000000000 0.00000000000000 0.23554364449916 35.453 > 6 19 Cl 0.00000000000000 0.23554364449916 0.00000000000000 35.453 > 1 20 Cl 0.73554364449916 0.50000000000000 0.00000000000000 35.453 > 2 21 Cl 0.26445635550084 0.50000000000000 0.00000000000000 35.453 > 3 22 Cl 0.00000000000000 0.76445635550084 0.00000000000000 35.453 > 4 23 Cl 0.50000000000000 0.50000000000000 0.76445635550084 35.453 > 5 24 Cl 0.00000000000000 0.50000000000000 0.73554364449916 35.453 > 6 *25 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 7 26 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 7 27 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 7 28 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 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 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.927774489999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.927774489999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.927774489999999 Atomic positions (fractional): *1 Cl 0.50000000000000 0.73554364449916 0.00000000000000 35.453 > 1 2 Cl 0.23554364449916 0.00000000000000 0.00000000000000 35.453 > 2 3 Cl 0.76445635550084 0.00000000000000 0.00000000000000 35.453 > 3 4 Cl 0.50000000000000 0.26445635550084 0.00000000000000 35.453 > 4 5 Cl 0.00000000000000 0.00000000000000 0.76445635550084 35.453 > 5 6 Cl 0.50000000000000 0.00000000000000 0.73554364449916 35.453 > 6 7 Cl 0.50000000000000 0.23554364449916 0.50000000000000 35.453 > 1 8 Cl 0.23554364449916 0.50000000000000 0.50000000000000 35.453 > 2 9 Cl 0.76445635550084 0.50000000000000 0.50000000000000 35.453 > 3 10 Cl 0.50000000000000 0.76445635550084 0.50000000000000 35.453 > 4 11 Cl 0.00000000000000 0.50000000000000 0.26445635550084 35.453 > 5 12 Cl 0.50000000000000 0.50000000000000 0.23554364449916 35.453 > 6 13 Cl 0.00000000000000 0.73554364449916 0.50000000000000 35.453 > 1 14 Cl 0.73554364449916 0.00000000000000 0.50000000000000 35.453 > 2 15 Cl 0.26445635550084 0.00000000000000 0.50000000000000 35.453 > 3 16 Cl 0.00000000000000 0.26445635550084 0.50000000000000 35.453 > 4 17 Cl 0.50000000000000 0.00000000000000 0.26445635550084 35.453 > 5 18 Cl 0.00000000000000 0.00000000000000 0.23554364449916 35.453 > 6 19 Cl 0.00000000000000 0.23554364449916 0.00000000000000 35.453 > 1 20 Cl 0.73554364449916 0.50000000000000 0.00000000000000 35.453 > 2 21 Cl 0.26445635550084 0.50000000000000 0.00000000000000 35.453 > 3 22 Cl 0.00000000000000 0.76445635550084 0.00000000000000 35.453 > 4 23 Cl 0.50000000000000 0.50000000000000 0.76445635550084 35.453 > 5 24 Cl 0.00000000000000 0.50000000000000 0.73554364449916 35.453 > 6 *25 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 7 26 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 7 27 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 7 28 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 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 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4134970 0.0000000 0.0000000 0.0000000 3.4134970 0.0000000 0.0000000 0.0000000 3.4134970 -------------------------- Born effective charges -------------------------- 1 Cl -0.7384557 0.0000000 0.0000000 0.0000000 -1.9936057 0.0000000 0.0000000 0.0000000 -0.7384557 2 Cl -1.9936057 0.0000000 0.0000000 0.0000000 -0.7384557 0.0000000 0.0000000 0.0000000 -0.7384557 3 Cl -1.9936057 0.0000000 0.0000000 0.0000000 -0.7384557 0.0000000 0.0000000 0.0000000 -0.7384557 4 Cl -0.7384557 0.0000000 0.0000000 0.0000000 -1.9936057 0.0000000 0.0000000 0.0000000 -0.7384557 5 Cl -0.7384557 0.0000000 0.0000000 0.0000000 -0.7384557 0.0000000 0.0000000 0.0000000 -1.9936057 6 Cl -0.7384557 0.0000000 0.0000000 0.0000000 -0.7384557 0.0000000 0.0000000 0.0000000 -1.9936057 7 Ti 4.3778898 0.0000000 0.0000000 0.0000000 4.3778898 0.0000000 0.0000000 0.0000000 4.3778898 8 Rb 1.2815722 0.0000000 0.0000000 0.0000000 1.2815722 0.0000000 0.0000000 0.0000000 1.2815722 9 Rb 1.2815722 0.0000000 0.0000000 0.0000000 1.2815722 0.0000000 0.0000000 0.0000000 1.2815722 ---------------------------------------------------------------------------- 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: 108/108 Permutation basis: 1998/1998 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 55 Number of blocks in projector: 55 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: 42 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 13 Use standard eigh solver. Tree of FC basis block matrices: - (55, 51), data: False |-- (13, 13), data: True |-- (42, 38), data: True ----- Solver_atoms: 1 -- 36 / 36 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.007 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 (yy) -0.00000000 (yy) Permutation basis: 108/108 Permutation basis: 1998/1998 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 55 Number of blocks in projector: 55 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: 42 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 13 Use standard eigh solver. Tree of FC basis block matrices: - (55, 51), data: False |-- (13, 13), data: True |-- (42, 38), 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 06:33:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:33:37]------------------------- Compiled with OpenMP support (max 32 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 4.963887245000000 4.963887245000000 b 4.963887245000000 0.000000000000000 4.963887245000000 c 4.963887245000000 4.963887245000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.23554364449916 0.76445635550084 0.23554364449916 35.453 2 Cl 0.76445635550084 0.23554364449916 0.23554364449916 35.453 3 Cl 0.23554364449916 0.76445635550084 0.76445635550084 35.453 4 Cl 0.76445635550084 0.23554364449916 0.76445635550084 35.453 5 Cl 0.76445635550084 0.76445635550084 0.23554364449916 35.453 6 Cl 0.23554364449916 0.23554364449916 0.76445635550084 35.453 7 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 8 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 9 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.927774489999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.927774489999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.927774489999999 Atomic positions (fractional): 1 Cl 0.50000000000000 0.73554364449916 0.00000000000000 35.453 > 1 2 Cl 0.23554364449916 0.00000000000000 0.00000000000000 35.453 > 2 3 Cl 0.76445635550084 0.00000000000000 0.00000000000000 35.453 > 3 4 Cl 0.50000000000000 0.26445635550084 0.00000000000000 35.453 > 4 5 Cl 0.00000000000000 0.00000000000000 0.76445635550084 35.453 > 5 6 Cl 0.50000000000000 0.00000000000000 0.73554364449916 35.453 > 6 7 Cl 0.50000000000000 0.23554364449916 0.50000000000000 35.453 > 1 8 Cl 0.23554364449916 0.50000000000000 0.50000000000000 35.453 > 2 9 Cl 0.76445635550084 0.50000000000000 0.50000000000000 35.453 > 3 10 Cl 0.50000000000000 0.76445635550084 0.50000000000000 35.453 > 4 11 Cl 0.00000000000000 0.50000000000000 0.26445635550084 35.453 > 5 12 Cl 0.50000000000000 0.50000000000000 0.23554364449916 35.453 > 6 13 Cl 0.00000000000000 0.73554364449916 0.50000000000000 35.453 > 1 14 Cl 0.73554364449916 0.00000000000000 0.50000000000000 35.453 > 2 15 Cl 0.26445635550084 0.00000000000000 0.50000000000000 35.453 > 3 16 Cl 0.00000000000000 0.26445635550084 0.50000000000000 35.453 > 4 17 Cl 0.50000000000000 0.00000000000000 0.26445635550084 35.453 > 5 18 Cl 0.00000000000000 0.00000000000000 0.23554364449916 35.453 > 6 19 Cl 0.00000000000000 0.23554364449916 0.00000000000000 35.453 > 1 20 Cl 0.73554364449916 0.50000000000000 0.00000000000000 35.453 > 2 21 Cl 0.26445635550084 0.50000000000000 0.00000000000000 35.453 > 3 22 Cl 0.00000000000000 0.76445635550084 0.00000000000000 35.453 > 4 23 Cl 0.50000000000000 0.50000000000000 0.76445635550084 35.453 > 5 24 Cl 0.00000000000000 0.50000000000000 0.73554364449916 35.453 > 6 25 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 25 26 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 25 27 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 25 28 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 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 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4134970 0.0000000 0.0000000 0.0000000 3.4134970 0.0000000 0.0000000 0.0000000 3.4134970 -------------------------- Born effective charges -------------------------- 1 Cl -0.7384557 0.0000000 0.0000000 0.0000000 -1.9936057 0.0000000 0.0000000 0.0000000 -0.7384557 2 Cl -1.9936057 0.0000000 0.0000000 0.0000000 -0.7384557 0.0000000 0.0000000 0.0000000 -0.7384557 3 Cl -1.9936057 0.0000000 0.0000000 0.0000000 -0.7384557 0.0000000 0.0000000 0.0000000 -0.7384557 4 Cl -0.7384557 0.0000000 0.0000000 0.0000000 -1.9936057 0.0000000 0.0000000 0.0000000 -0.7384557 5 Cl -0.7384557 0.0000000 0.0000000 0.0000000 -0.7384557 0.0000000 0.0000000 0.0000000 -1.9936057 6 Cl -0.7384557 0.0000000 0.0000000 0.0000000 -0.7384557 0.0000000 0.0000000 0.0000000 -1.9936057 7 Ti 4.3778898 0.0000000 0.0000000 0.0000000 4.3778898 0.0000000 0.0000000 0.0000000 4.3778898 8 Rb 1.2815722 0.0000000 0.0000000 0.0000000 1.2815722 0.0000000 0.0000000 0.0000000 1.2815722 9 Rb 1.2815722 0.0000000 0.0000000 0.0000000 1.2815722 0.0000000 0.0000000 0.0000000 1.2815722 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000012 (xxx) 0.00000012 (xxx) 0.00000012 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:33:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:33:38]------------------------- Compiled with OpenMP support (max 32 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 4.963887245000000 4.963887245000000 b 4.963887245000000 0.000000000000000 4.963887245000000 c 4.963887245000000 4.963887245000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.23554364449916 0.76445635550084 0.23554364449916 35.453 2 Cl 0.76445635550084 0.23554364449916 0.23554364449916 35.453 3 Cl 0.23554364449916 0.76445635550084 0.76445635550084 35.453 4 Cl 0.76445635550084 0.23554364449916 0.76445635550084 35.453 5 Cl 0.76445635550084 0.76445635550084 0.23554364449916 35.453 6 Cl 0.23554364449916 0.23554364449916 0.76445635550084 35.453 7 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 8 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 9 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.927774489999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.927774489999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.927774489999999 Atomic positions (fractional): 1 Cl 0.50000000000000 0.73554364449916 0.00000000000000 35.453 > 1 2 Cl 0.23554364449916 0.00000000000000 0.00000000000000 35.453 > 2 3 Cl 0.76445635550084 0.00000000000000 0.00000000000000 35.453 > 3 4 Cl 0.50000000000000 0.26445635550084 0.00000000000000 35.453 > 4 5 Cl 0.00000000000000 0.00000000000000 0.76445635550084 35.453 > 5 6 Cl 0.50000000000000 0.00000000000000 0.73554364449916 35.453 > 6 7 Cl 0.50000000000000 0.23554364449916 0.50000000000000 35.453 > 1 8 Cl 0.23554364449916 0.50000000000000 0.50000000000000 35.453 > 2 9 Cl 0.76445635550084 0.50000000000000 0.50000000000000 35.453 > 3 10 Cl 0.50000000000000 0.76445635550084 0.50000000000000 35.453 > 4 11 Cl 0.00000000000000 0.50000000000000 0.26445635550084 35.453 > 5 12 Cl 0.50000000000000 0.50000000000000 0.23554364449916 35.453 > 6 13 Cl 0.00000000000000 0.73554364449916 0.50000000000000 35.453 > 1 14 Cl 0.73554364449916 0.00000000000000 0.50000000000000 35.453 > 2 15 Cl 0.26445635550084 0.00000000000000 0.50000000000000 35.453 > 3 16 Cl 0.00000000000000 0.26445635550084 0.50000000000000 35.453 > 4 17 Cl 0.50000000000000 0.00000000000000 0.26445635550084 35.453 > 5 18 Cl 0.00000000000000 0.00000000000000 0.23554364449916 35.453 > 6 19 Cl 0.00000000000000 0.23554364449916 0.00000000000000 35.453 > 1 20 Cl 0.73554364449916 0.50000000000000 0.00000000000000 35.453 > 2 21 Cl 0.26445635550084 0.50000000000000 0.00000000000000 35.453 > 3 22 Cl 0.00000000000000 0.76445635550084 0.00000000000000 35.453 > 4 23 Cl 0.50000000000000 0.50000000000000 0.76445635550084 35.453 > 5 24 Cl 0.00000000000000 0.50000000000000 0.73554364449916 35.453 > 6 25 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 25 26 Ti 0.00000000000000 0.50000000000000 0.50000000000000 47.867 > 25 27 Ti 0.50000000000000 0.00000000000000 0.50000000000000 47.867 > 25 28 Ti 0.50000000000000 0.50000000000000 0.00000000000000 47.867 > 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 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4134970 0.0000000 0.0000000 0.0000000 3.4134970 0.0000000 0.0000000 0.0000000 3.4134970 -------------------------- Born effective charges -------------------------- 1 Cl -0.7384557 0.0000000 0.0000000 0.0000000 -1.9936057 0.0000000 0.0000000 0.0000000 -0.7384557 2 Cl -1.9936057 0.0000000 0.0000000 0.0000000 -0.7384557 0.0000000 0.0000000 0.0000000 -0.7384557 3 Cl -1.9936057 0.0000000 0.0000000 0.0000000 -0.7384557 0.0000000 0.0000000 0.0000000 -0.7384557 4 Cl -0.7384557 0.0000000 0.0000000 0.0000000 -1.9936057 0.0000000 0.0000000 0.0000000 -0.7384557 5 Cl -0.7384557 0.0000000 0.0000000 0.0000000 -0.7384557 0.0000000 0.0000000 0.0000000 -1.9936057 6 Cl -0.7384557 0.0000000 0.0000000 0.0000000 -0.7384557 0.0000000 0.0000000 0.0000000 -1.9936057 7 Ti 4.3778898 0.0000000 0.0000000 0.0000000 4.3778898 0.0000000 0.0000000 0.0000000 4.3778898 8 Rb 1.2815722 0.0000000 0.0000000 0.0000000 1.2815722 0.0000000 0.0000000 0.0000000 1.2815722 9 Rb 1.2815722 0.0000000 0.0000000 0.0000000 1.2815722 0.0000000 0.0000000 0.0000000 1.2815722 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000012 (xxx) 0.00000012 (xxx) 0.00000012 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.66, Number of G-points: 307, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.235 ( 0.000 0.000 0.000) 0.000 1.235 ( 0.000 0.000 0.000) 0.000 1.235 ( 0.000 0.000 0.000) 0.000 1.652 ( 0.000 0.000 0.000) 0.000 1.652 ( 0.000 0.000 0.000) 0.000 1.652 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 2.979 ( 0.000 0.000 0.000) 0.000 2.979 ( 0.000 0.000 0.000) 0.000 2.979 ( 0.000 0.000 0.000) 0.000 5.296 ( 0.000 0.000 0.000) 0.000 5.296 ( 0.000 0.000 0.000) 0.000 5.296 ( 0.000 0.000 0.000) 0.000 5.297 ( 0.000 0.000 0.000) 0.000 5.297 ( 0.000 0.000 0.000) 0.000 5.297 ( 0.000 0.000 0.000) 0.000 7.008 ( 0.000 0.000 0.000) 0.000 7.008 ( 0.000 0.000 0.000) 0.000 9.568 ( 0.000 0.000 0.000) 0.000 9.854 ( 0.000 0.000 0.000) 0.000 9.854 ( 0.000 0.000 0.000) 0.000 9.854 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( -9.736 9.736 9.736) 16.864 0.337 ( -9.736 9.736 9.736) 16.864 0.477 ( -13.985 13.985 13.985) 24.222 1.296 ( -3.461 3.461 3.461) 5.995 1.299 ( -3.449 3.449 3.449) 5.974 1.299 ( -3.449 3.449 3.449) 5.974 1.642 ( 0.602 -0.602 -0.602) 1.042 1.646 ( 0.255 -0.255 -0.255) 0.442 1.646 ( 0.255 -0.255 -0.255) 0.442 1.954 ( -0.943 0.943 0.943) 1.634 1.954 ( -0.943 0.943 0.943) 1.634 2.394 ( 1.205 -1.205 -1.205) 2.086 2.972 ( 0.433 -0.433 -0.433) 0.750 3.001 ( -1.253 1.253 1.253) 2.171 3.001 ( -1.253 1.253 1.253) 2.171 5.267 ( 1.306 -1.306 -1.306) 2.263 5.267 ( 1.306 -1.306 -1.306) 2.263 5.296 ( 0.407 -0.407 -0.407) 0.705 5.296 ( 0.407 -0.407 -0.407) 0.705 5.301 ( -0.252 0.252 0.252) 0.437 5.541 ( 0.017 -0.017 -0.017) 0.029 7.020 ( -0.693 0.693 0.693) 1.200 7.020 ( -0.693 0.693 0.693) 1.200 9.557 ( 0.658 -0.658 -0.658) 1.140 9.844 ( 0.605 -0.605 -0.605) 1.047 9.844 ( 0.605 -0.605 -0.605) 1.047 11.412 ( 1.310 -1.310 -1.310) 2.269 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( -8.419 8.419 8.419) 14.583 0.644 ( -8.419 8.419 8.419) 14.583 0.932 ( -12.987 12.987 12.987) 22.494 1.416 ( -2.475 2.475 2.475) 4.287 1.416 ( -2.475 2.475 2.475) 4.287 1.445 ( -4.997 4.997 4.997) 8.655 1.616 ( 0.834 -0.834 -0.834) 1.445 1.660 ( -1.694 1.694 1.694) 2.933 1.660 ( -1.694 1.694 1.694) 2.933 1.992 ( -1.166 1.166 1.166) 2.020 1.992 ( -1.166 1.166 1.166) 2.020 2.328 ( 2.823 -2.823 -2.823) 4.890 2.951 ( 0.785 -0.785 -0.785) 1.360 3.057 ( -1.904 1.904 1.904) 3.297 3.057 ( -1.904 1.904 1.904) 3.297 5.216 ( 1.621 -1.621 -1.621) 2.808 5.216 ( 1.621 -1.621 -1.621) 2.808 5.272 ( 0.967 -0.967 -0.967) 1.675 5.272 ( 0.967 -0.967 -0.967) 1.675 5.314 ( -0.517 0.517 0.517) 0.895 5.539 ( 0.110 -0.110 -0.110) 0.191 7.051 ( -1.043 1.043 1.043) 1.806 7.051 ( -1.043 1.043 1.043) 1.806 9.527 ( 1.051 -1.051 -1.051) 1.821 9.816 ( 0.953 -0.953 -0.953) 1.651 9.816 ( 0.953 -0.953 -0.953) 1.651 11.354 ( 1.993 -1.993 -1.993) 3.453 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( -6.225 6.225 6.225) 10.782 0.892 ( -6.225 6.225 6.225) 10.782 1.340 ( -11.083 11.083 11.083) 19.197 1.434 ( 0.916 -0.916 -0.916) 1.587 1.434 ( 0.916 -0.916 -0.916) 1.587 1.593 ( 0.329 -0.329 -0.329) 0.570 1.606 ( -4.237 4.237 4.237) 7.339 1.767 ( -3.951 3.951 3.951) 6.844 1.767 ( -3.951 3.951 3.951) 6.844 2.023 ( -0.561 0.561 0.561) 0.972 2.023 ( -0.561 0.561 0.561) 0.972 2.199 ( 4.894 -4.894 -4.894) 8.477 2.922 ( 0.853 -0.853 -0.853) 1.478 3.119 ( -1.647 1.647 1.647) 2.853 3.119 ( -1.647 1.647 1.647) 2.853 5.169 ( 1.037 -1.037 -1.037) 1.797 5.169 ( 1.037 -1.037 -1.037) 1.797 5.234 ( 1.197 -1.197 -1.197) 2.073 5.234 ( 1.197 -1.197 -1.197) 2.073 5.334 ( -0.625 0.625 0.625) 1.083 5.533 ( 0.221 -0.221 -0.221) 0.384 7.085 ( -0.904 0.904 0.904) 1.565 7.085 ( -0.904 0.904 0.904) 1.565 9.492 ( 0.969 -0.969 -0.969) 1.678 9.785 ( 0.866 -0.866 -0.866) 1.500 9.785 ( 0.866 -0.866 -0.866) 1.500 11.289 ( 1.738 -1.738 -1.738) 3.011 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( -2.674 2.674 2.674) 4.631 1.047 ( -2.674 2.674 2.674) 4.631 1.393 ( 1.032 -1.032 -1.032) 1.787 1.393 ( 1.032 -1.032 -1.032) 1.787 1.551 ( -0.485 0.485 0.485) 0.840 1.709 ( -1.663 1.663 1.663) 2.881 1.716 ( -8.463 8.463 8.463) 14.659 1.877 ( -2.072 2.072 2.072) 3.588 1.877 ( -2.072 2.072 2.072) 3.588 1.999 ( 6.952 -6.952 -6.952) 12.042 2.028 ( 0.184 -0.184 -0.184) 0.319 2.028 ( 0.184 -0.184 -0.184) 0.319 2.900 ( 0.393 -0.393 -0.393) 0.681 3.159 ( -0.640 0.640 0.640) 1.109 3.159 ( -0.640 0.640 0.640) 1.109 5.149 ( 0.182 -0.182 -0.182) 0.316 5.149 ( 0.182 -0.182 -0.182) 0.316 5.200 ( 0.687 -0.687 -0.687) 1.190 5.200 ( 0.687 -0.687 -0.687) 1.190 5.351 ( -0.311 0.311 0.311) 0.538 5.526 ( 0.139 -0.139 -0.139) 0.241 7.107 ( -0.355 0.355 0.355) 0.614 7.107 ( -0.355 0.355 0.355) 0.614 9.468 ( 0.394 -0.394 -0.394) 0.683 9.763 ( 0.349 -0.349 -0.349) 0.605 9.763 ( 0.349 -0.349 -0.349) 0.605 11.246 ( 0.683 -0.683 -0.683) 1.182 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.340 ( -0.000 0.000 15.185) 15.185 0.340 ( -0.000 0.000 15.185) 15.185 0.614 ( -0.000 0.000 26.488) 26.488 1.241 ( -0.000 0.000 0.571) 0.571 1.355 ( -0.000 0.000 9.492) 9.492 1.355 ( -0.000 0.000 9.492) 9.492 1.640 ( 0.000 -0.000 -1.133) 1.133 1.641 ( 0.000 -0.000 -0.827) 0.827 1.641 ( 0.000 -0.000 -0.827) 0.827 1.939 ( -0.000 0.000 0.105) 0.105 1.939 ( -0.000 0.000 0.105) 0.105 2.410 ( 0.000 -0.000 -0.429) 0.429 2.994 ( -0.000 0.000 1.313) 1.313 2.994 ( -0.000 0.000 1.313) 1.313 2.999 ( -0.000 0.000 1.672) 1.672 5.259 ( 0.000 -0.000 -2.106) 2.106 5.259 ( 0.000 -0.000 -2.106) 2.106 5.304 ( -0.000 0.000 0.612) 0.612 5.311 ( -0.000 0.000 0.170) 0.170 5.311 ( -0.000 0.000 0.170) 0.170 5.526 ( 0.000 -0.000 -1.323) 1.323 7.013 ( -0.000 0.000 0.423) 0.423 7.069 ( -0.000 0.000 5.558) 5.558 9.553 ( 0.000 -0.000 -1.253) 1.253 9.863 ( -0.000 0.000 0.782) 0.782 9.863 ( -0.000 0.000 0.782) 0.782 11.336 ( 0.000 -0.000 -8.708) 8.708 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( -5.271 5.271 12.279) 14.365 0.605 ( -7.239 7.239 12.461) 16.127 0.944 ( -4.139 4.139 22.618) 23.363 1.305 ( -4.469 4.469 0.380) 6.332 1.471 ( -0.206 0.206 7.649) 7.655 1.478 ( -1.026 1.026 8.253) 8.379 1.626 ( 0.206 -0.206 -1.077) 1.116 1.637 ( -0.596 0.596 1.274) 1.527 1.648 ( -1.084 1.084 1.726) 2.309 1.952 ( -1.014 1.014 -0.108) 1.439 1.974 ( -2.394 2.394 -0.013) 3.386 2.371 ( 2.575 -2.575 -1.039) 3.787 2.979 ( 1.562 -1.562 1.095) 2.466 3.027 ( -1.332 1.332 1.660) 2.511 3.055 ( -1.646 1.646 2.687) 3.555 5.223 ( 1.152 -1.152 -2.412) 2.911 5.226 ( 0.694 -0.694 -2.163) 2.376 5.276 ( 1.454 -1.454 -0.317) 2.081 5.297 ( 1.139 -1.139 -0.284) 1.636 5.323 ( -0.086 0.086 0.950) 0.958 5.521 ( -0.786 0.786 -1.732) 2.058 7.029 ( -0.881 0.881 0.530) 1.354 7.121 ( 1.863 -1.863 7.725) 8.162 9.531 ( 0.567 -0.567 -1.573) 1.766 9.844 ( 2.086 -2.086 1.244) 3.201 9.860 ( 1.211 -1.211 0.996) 1.981 11.258 ( -2.729 2.729 -11.744) 12.362 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( -5.702 5.702 8.916) 12.022 0.884 ( -5.609 5.609 10.490) 13.151 1.284 ( -6.265 6.265 16.065) 18.347 1.393 ( -2.506 2.506 -1.217) 3.747 1.487 ( 1.778 -1.778 0.764) 2.628 1.572 ( -2.932 2.932 2.940) 5.082 1.610 ( 0.625 -0.625 0.154) 0.897 1.726 ( -2.807 2.807 5.402) 6.704 1.748 ( -2.703 2.703 6.558) 7.590 1.976 ( -1.293 1.293 -0.444) 1.882 2.021 ( -1.711 1.711 -0.843) 2.562 2.274 ( 4.668 -4.668 -1.705) 6.818 2.953 ( 1.757 -1.757 1.026) 2.688 3.083 ( -1.912 1.912 1.463) 3.074 3.120 ( -1.347 1.347 2.438) 3.094 5.167 ( 1.208 -1.208 -1.932) 2.579 5.187 ( 0.806 -0.806 -1.421) 1.822 5.242 ( 1.024 -1.024 -0.875) 1.692 5.258 ( 1.736 -1.736 -0.783) 2.578 5.338 ( -0.193 0.193 1.182) 1.213 5.517 ( -0.661 0.661 -1.814) 2.041 7.060 ( -1.278 1.278 0.476) 1.869 7.160 ( 2.574 -2.574 7.975) 8.767 9.497 ( 0.758 -0.758 -1.488) 1.834 9.815 ( 2.013 -2.013 2.238) 3.622 9.834 ( 1.976 -1.976 0.921) 2.943 11.188 ( -3.236 3.236 -12.351) 13.171 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( -3.831 3.831 5.974) 8.065 1.074 ( -1.811 1.811 7.911) 8.316 1.394 ( 0.260 -0.260 -1.215) 1.270 1.398 ( 1.782 -1.782 -1.893) 3.152 1.603 ( 1.246 -1.246 2.516) 3.072 1.625 ( -7.575 7.575 10.136) 14.748 1.674 ( -3.566 3.566 0.456) 5.063 1.836 ( -2.504 2.504 2.892) 4.572 1.863 ( -1.324 1.324 3.850) 4.281 2.000 ( 1.628 -1.628 -5.131) 5.624 2.002 ( -1.375 1.375 0.506) 2.010 2.142 ( 5.451 -5.451 0.205) 7.712 2.929 ( 1.559 -1.559 1.476) 2.653 3.137 ( -1.530 1.530 0.968) 2.371 3.160 ( -0.452 0.452 0.860) 1.071 5.137 ( -0.018 0.018 -0.976) 0.977 5.164 ( 0.456 -0.456 -0.191) 0.673 5.209 ( 1.414 -1.414 -1.153) 2.309 5.212 ( 0.910 -0.910 -0.459) 1.367 5.355 ( -0.146 0.146 1.006) 1.027 5.511 ( -0.597 0.597 -1.731) 1.926 7.091 ( -1.033 1.033 0.290) 1.489 7.180 ( 3.079 -3.079 6.771) 8.050 9.469 ( 0.423 -0.423 -0.940) 1.114 9.797 ( 1.905 -1.905 0.619) 2.764 9.808 ( 1.836 -1.836 4.208) 4.945 11.135 ( -4.157 4.157 -11.546) 12.957 ======================= Grid point 14 (10/35) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 0.991 -0.991 2.032) 2.468 1.114 ( 3.981 -3.981 2.225) 6.054 1.358 ( -0.840 0.840 -1.344) 1.793 1.392 ( -0.630 0.630 1.328) 1.600 1.606 ( 1.504 -1.504 3.443) 4.047 1.717 ( -0.610 0.610 -1.563) 1.785 1.795 ( 5.673 -5.673 -6.626) 10.405 1.866 ( 1.502 -1.502 -2.042) 2.946 1.876 ( -2.381 2.381 -0.014) 3.368 1.921 ( -3.244 3.244 4.403) 6.359 2.054 ( -0.977 0.977 2.844) 3.162 2.056 ( 2.676 -2.676 0.854) 3.880 2.921 ( 0.931 -0.931 2.161) 2.530 3.157 ( 0.520 -0.520 -1.199) 1.406 3.167 ( -0.261 0.261 0.449) 0.581 5.143 ( -0.844 0.844 -0.084) 1.196 5.150 ( 0.754 -0.754 -0.221) 1.088 5.190 ( -0.579 0.579 -0.115) 0.827 5.199 ( 0.099 -0.099 0.599) 0.615 5.362 ( 0.368 -0.368 0.529) 0.743 5.509 ( -0.797 0.797 -1.302) 1.722 7.109 ( -0.277 0.277 0.063) 0.396 7.172 ( 3.356 -3.356 4.724) 6.697 9.461 ( -0.277 0.277 -0.148) 0.419 9.768 ( 1.009 -1.009 0.239) 1.447 9.826 ( 1.853 -1.853 6.143) 6.679 11.123 ( -5.443 5.443 -9.708) 12.390 ======================= Grid point 15 (11/35) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 7.457 -7.457 -3.069) 10.984 1.016 ( 5.995 -5.995 -0.881) 8.524 1.384 ( -0.830 0.830 -0.471) 1.265 1.444 ( -1.146 1.146 2.882) 3.307 1.513 ( 10.063 -10.063 -6.169) 15.511 1.615 ( 1.065 -1.065 2.519) 2.935 1.665 ( 3.325 -3.325 -1.844) 5.051 1.777 ( 2.613 -2.613 -4.828) 6.079 1.833 ( 4.086 -4.086 -2.383) 6.251 1.967 ( -0.483 0.483 -2.665) 2.751 2.084 ( 1.110 -1.110 2.262) 2.753 2.145 ( -5.090 5.090 4.647) 8.568 2.934 ( 0.236 -0.236 2.381) 2.405 3.115 ( 1.169 -1.169 -2.613) 3.092 3.156 ( 1.390 -1.390 -0.009) 1.965 5.143 ( -0.585 0.585 -0.246) 0.863 5.168 ( -1.062 1.062 0.830) 1.716 5.216 ( -1.250 1.250 0.610) 1.870 5.221 ( -1.027 1.027 0.944) 1.733 5.352 ( 0.833 -0.833 0.470) 1.269 5.516 ( -0.870 0.870 -0.880) 1.513 7.104 ( 0.647 -0.647 -0.097) 0.920 7.138 ( 3.238 -3.238 2.630) 5.281 9.477 ( -0.960 0.960 0.419) 1.421 9.760 ( -0.264 0.264 -0.065) 0.378 9.857 ( 1.893 -1.893 6.541) 7.068 11.162 ( -6.299 6.299 -7.026) 11.345 ======================= Grid point 16 (12/35) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 9.299 -9.299 -4.712) 13.970 0.827 ( 9.442 -9.442 -1.479) 13.435 1.151 ( 13.759 -13.759 -4.625) 20.001 1.421 ( 0.568 -0.568 -0.659) 1.039 1.459 ( 2.564 -2.564 -0.440) 3.653 1.560 ( 4.658 -4.658 1.160) 6.688 1.625 ( 0.477 -0.477 2.024) 2.134 1.663 ( 2.125 -2.125 -4.040) 5.035 1.699 ( 3.993 -3.993 -2.667) 6.245 1.948 ( -0.460 0.460 -2.463) 2.548 2.058 ( 2.565 -2.565 0.916) 3.742 2.287 ( -3.881 3.881 2.244) 5.929 2.958 ( -0.118 0.118 1.905) 1.912 3.055 ( 1.379 -1.379 -2.569) 3.225 3.109 ( 2.565 -2.565 -0.224) 3.634 5.173 ( -2.053 2.053 0.099) 2.905 5.209 ( -1.397 1.397 1.335) 2.385 5.251 ( -1.220 1.220 0.398) 1.770 5.254 ( -1.226 1.226 -0.020) 1.735 5.341 ( 0.889 -0.889 1.031) 1.626 5.525 ( -0.665 0.665 -0.611) 1.122 7.080 ( 1.326 -1.326 -0.119) 1.878 7.092 ( 2.681 -2.681 1.077) 3.942 9.509 ( -1.291 1.291 0.449) 1.880 9.777 ( -1.287 1.287 -0.166) 1.828 9.880 ( 1.663 -1.663 4.433) 5.018 11.241 ( -5.980 5.980 -3.733) 9.244 ======================= Grid point 17 (13/35) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 10.481 -10.481 -0.000) 14.822 0.575 ( 11.868 -11.868 -0.000) 16.784 0.783 ( 16.273 -16.273 -0.000) 23.013 1.353 ( 4.624 -4.624 -0.000) 6.539 1.356 ( 4.024 -4.024 -0.000) 5.691 1.439 ( 6.776 -6.776 -0.000) 9.582 1.635 ( -0.556 0.556 0.000) 0.786 1.637 ( 0.188 -0.188 -0.000) 0.266 1.638 ( -0.259 0.259 0.000) 0.366 1.938 ( -0.078 0.078 0.000) 0.110 2.002 ( 2.575 -2.575 -0.000) 3.641 2.368 ( -2.269 2.269 0.000) 3.209 2.975 ( -0.179 0.179 0.000) 0.253 3.008 ( 1.175 -1.175 -0.000) 1.662 3.047 ( 2.625 -2.625 -0.000) 3.712 5.228 ( -2.516 2.516 0.000) 3.558 5.250 ( -1.316 1.316 0.000) 1.861 5.275 ( -0.917 0.917 0.000) 1.296 5.277 ( -0.883 0.883 0.000) 1.248 5.331 ( 0.749 -0.749 -0.000) 1.060 5.533 ( -0.389 0.389 0.000) 0.550 7.047 ( 1.621 -1.621 0.000) 2.293 7.047 ( 1.613 -1.613 -0.000) 2.280 9.540 ( -1.158 1.158 0.000) 1.638 9.810 ( -1.601 1.601 0.000) 2.265 9.875 ( 1.049 -1.049 -0.000) 1.484 11.337 ( -4.325 4.325 0.000) 6.117 ======================= Grid point 20 (14/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( -0.000 0.000 14.079) 14.079 0.670 ( -0.000 0.000 14.079) 14.079 1.167 ( -0.000 0.000 22.557) 22.557 1.258 ( -0.000 0.000 0.864) 0.864 1.528 ( -0.000 0.000 1.178) 1.178 1.528 ( -0.000 0.000 1.178) 1.178 1.604 ( 0.000 -0.000 -1.967) 1.967 1.685 ( -0.000 0.000 8.116) 8.116 1.685 ( -0.000 0.000 8.116) 8.116 1.943 ( -0.000 0.000 0.557) 0.557 1.943 ( -0.000 0.000 0.557) 0.557 2.388 ( 0.000 -0.000 -1.698) 1.698 3.035 ( -0.000 0.000 2.177) 2.177 3.035 ( -0.000 0.000 2.177) 2.177 3.048 ( -0.000 0.000 2.518) 2.518 5.206 ( 0.000 -0.000 -2.545) 2.545 5.206 ( 0.000 -0.000 -2.545) 2.545 5.307 ( 0.000 -0.000 -0.500) 0.500 5.307 ( 0.000 -0.000 -0.500) 0.500 5.323 ( -0.000 0.000 0.986) 0.986 5.482 ( 0.000 -0.000 -2.551) 2.551 7.025 ( -0.000 0.000 0.648) 0.648 7.259 ( -0.000 0.000 11.318) 11.318 9.518 ( 0.000 -0.000 -1.760) 1.760 9.887 ( -0.000 0.000 1.254) 1.254 9.887 ( -0.000 0.000 1.254) 1.254 11.058 ( 0.000 -0.000 -15.635) 15.635 ======================= Grid point 21 (15/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( -2.218 2.218 11.826) 12.235 0.883 ( -4.848 4.848 11.884) 13.720 1.313 ( -3.421 3.421 0.330) 4.849 1.408 ( -0.720 0.720 17.561) 17.591 1.511 ( 0.878 -0.878 -1.695) 2.101 1.527 ( -1.252 1.252 -2.177) 2.806 1.591 ( -1.112 1.112 -1.498) 2.172 1.785 ( -0.065 0.065 8.126) 8.126 1.798 ( -1.162 1.162 8.200) 8.363 1.962 ( -0.297 0.297 1.888) 1.934 1.975 ( -1.287 1.287 1.064) 2.108 2.336 ( 2.424 -2.424 -2.277) 4.116 3.018 ( 2.203 -2.203 2.267) 3.853 3.071 ( -0.954 0.954 2.059) 2.461 3.112 ( -1.667 1.667 2.177) 3.209 5.169 ( 0.802 -0.802 -2.314) 2.577 5.176 ( 0.150 -0.150 -2.197) 2.207 5.270 ( 1.824 -1.824 -0.227) 2.589 5.286 ( 1.248 -1.248 -0.662) 1.885 5.344 ( -0.411 0.411 0.968) 1.129 5.468 ( -1.162 1.162 -2.842) 3.283 7.042 ( -0.792 0.792 0.598) 1.269 7.355 ( 3.549 -3.549 12.712) 13.667 9.493 ( 0.447 -0.447 -1.613) 1.733 9.885 ( 1.380 -1.380 1.200) 2.291 9.887 ( 1.196 -1.196 2.561) 3.069 10.920 ( -4.053 4.053 -17.610) 18.519 ======================= Grid point 22 (16/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( -2.672 2.672 8.895) 9.664 1.109 ( -3.899 3.899 9.346) 10.851 1.370 ( -1.449 1.449 -0.712) 2.170 1.452 ( 3.102 -3.102 -1.040) 4.508 1.544 ( -2.735 2.735 0.717) 3.934 1.560 ( -4.258 4.258 -3.139) 6.792 1.675 ( -2.296 2.296 9.090) 9.652 1.855 ( -0.035 0.035 3.811) 3.812 1.908 ( -1.584 1.584 5.617) 6.047 1.987 ( 0.256 -0.256 2.056) 2.088 1.991 ( 1.071 -1.071 0.195) 1.527 2.240 ( 3.800 -3.800 -1.772) 5.659 2.996 ( 2.162 -2.162 2.700) 4.079 3.118 ( -1.350 1.350 1.470) 2.409 3.156 ( -0.692 0.692 0.587) 1.142 5.130 ( 0.507 -0.507 -1.396) 1.569 5.157 ( -0.246 0.246 -1.207) 1.257 5.234 ( 1.297 -1.297 0.162) 1.841 5.240 ( 2.014 -2.014 -0.742) 2.943 5.362 ( -0.248 0.248 0.964) 1.026 5.464 ( -1.244 1.244 -2.732) 3.249 7.070 ( -1.122 1.122 0.404) 1.637 7.384 ( 5.705 -5.705 11.038) 13.672 9.467 ( 0.422 -0.422 -1.101) 1.252 9.855 ( 2.270 -2.270 0.878) 3.329 9.909 ( 1.163 -1.163 6.129) 6.345 10.837 ( -6.396 6.396 -18.047) 20.187 ======================= Grid point 23 (17/35) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -0.307 0.307 4.913) 4.932 1.237 ( 1.178 -1.178 6.268) 6.486 1.356 ( 3.090 -3.090 -1.521) 4.627 1.388 ( -0.936 0.936 0.904) 1.603 1.613 ( -3.398 3.398 -0.773) 4.867 1.618 ( -4.269 4.269 -4.504) 7.532 1.815 ( -1.504 1.504 4.004) 4.534 1.849 ( 1.694 -1.694 -2.645) 3.568 1.938 ( 3.724 -3.724 2.633) 5.888 1.954 ( 1.828 -1.828 4.253) 4.977 2.035 ( -2.985 2.985 1.665) 4.539 2.137 ( 3.950 -3.950 -1.268) 5.728 2.984 ( 1.853 -1.853 3.185) 4.124 3.153 ( 0.419 -0.419 -1.381) 1.503 3.158 ( -1.025 1.025 0.794) 1.653 5.121 ( -0.616 0.616 -0.545) 1.028 5.161 ( -0.621 0.621 -0.081) 0.882 5.187 ( 1.685 -1.685 -0.760) 2.501 5.216 ( 0.729 -0.729 0.732) 1.265 5.374 ( 0.075 -0.075 0.591) 0.601 5.465 ( -1.340 1.340 -1.982) 2.743 7.097 ( -0.863 0.863 0.172) 1.232 7.350 ( 6.262 -6.262 7.131) 11.370 9.454 ( -0.057 0.057 -0.384) 0.392 9.810 ( 2.225 -2.225 0.454) 3.179 9.962 ( 2.159 -2.159 9.088) 9.587 10.813 ( -8.670 8.670 -15.766) 19.973 ======================= Grid point 24 (18/35) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 3.857 -3.857 0.785) 5.511 1.141 ( 8.473 -8.473 0.375) 11.988 1.356 ( -1.695 1.695 0.755) 2.514 1.444 ( -1.712 1.712 2.609) 3.560 1.631 ( 3.645 -3.645 -2.935) 5.932 1.646 ( -2.198 2.198 -3.421) 4.623 1.694 ( 4.358 -4.358 0.584) 6.191 1.842 ( 5.521 -5.521 -0.308) 7.813 1.867 ( 0.157 -0.157 -0.430) 0.484 1.984 ( 3.079 -3.079 0.652) 4.403 2.083 ( -2.860 2.860 1.306) 4.250 2.104 ( -1.253 1.253 1.247) 2.167 2.982 ( 1.349 -1.349 2.587) 3.214 3.114 ( 1.117 -1.117 -2.096) 2.625 3.175 ( 0.130 -0.130 0.242) 0.304 5.141 ( -1.424 1.424 -0.044) 2.014 5.144 ( 0.941 -0.941 -0.204) 1.347 5.191 ( -1.357 1.357 0.094) 1.921 5.218 ( -0.090 0.090 0.695) 0.707 5.372 ( 0.450 -0.450 0.343) 0.723 5.480 ( -1.353 1.353 -0.936) 2.131 7.109 ( -0.144 0.144 0.016) 0.204 7.272 ( 5.573 -5.573 2.986) 8.428 9.461 ( -0.681 0.681 0.063) 0.966 9.772 ( 1.266 -1.266 0.115) 1.794 9.993 ( 3.244 -3.244 6.598) 8.036 10.884 ( -9.878 9.878 -8.682) 16.448 ======================= Grid point 25 (19/35) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 9.786 -9.786 -0.000) 13.840 1.007 ( 7.013 -7.013 -0.000) 9.917 1.402 ( -1.619 1.619 0.000) 2.290 1.410 ( 11.273 -11.273 -0.000) 15.943 1.489 ( -0.409 0.409 0.000) 0.579 1.641 ( 1.085 -1.085 -0.000) 1.534 1.664 ( 1.386 -1.386 -0.000) 1.960 1.710 ( 5.243 -5.243 -0.000) 7.415 1.795 ( 5.401 -5.401 -0.000) 7.638 1.931 ( 0.340 -0.340 -0.000) 0.480 2.110 ( 1.287 -1.287 -0.000) 1.820 2.199 ( -5.020 5.020 0.000) 7.099 2.976 ( 0.551 -0.551 -0.000) 0.779 3.070 ( 1.427 -1.427 -0.000) 2.018 3.157 ( 1.619 -1.619 -0.000) 2.290 5.140 ( -0.725 0.725 0.000) 1.026 5.179 ( -1.762 1.762 0.000) 2.492 5.224 ( -1.407 1.407 0.000) 1.990 5.232 ( -0.740 0.740 0.000) 1.046 5.363 ( 0.616 -0.616 -0.000) 0.871 5.502 ( -1.051 1.051 0.000) 1.486 7.103 ( 0.713 -0.713 -0.000) 1.009 7.177 ( 4.208 -4.208 -0.000) 5.951 9.483 ( -1.156 1.156 0.000) 1.634 9.760 ( -0.124 0.124 0.000) 0.176 9.960 ( 2.847 -2.847 -0.000) 4.026 11.048 ( -8.628 8.628 0.000) 12.202 ======================= Grid point 30 (20/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( -0.000 0.000 11.437) 11.437 0.958 ( -0.000 0.000 11.437) 11.437 1.277 ( -0.000 0.000 0.748) 0.748 1.477 ( 0.000 -0.000 -3.854) 3.854 1.477 ( 0.000 -0.000 -3.854) 3.854 1.558 ( 0.000 -0.000 -1.982) 1.982 1.610 ( -0.000 0.000 16.839) 16.839 1.843 ( -0.000 0.000 2.556) 2.556 1.843 ( -0.000 0.000 2.556) 2.556 2.013 ( -0.000 0.000 6.609) 6.609 2.013 ( -0.000 0.000 6.609) 6.609 2.328 ( 0.000 -0.000 -3.706) 3.706 3.084 ( -0.000 0.000 2.035) 2.035 3.084 ( -0.000 0.000 2.035) 2.035 3.103 ( -0.000 0.000 2.172) 2.172 5.152 ( 0.000 -0.000 -2.155) 2.155 5.152 ( 0.000 -0.000 -2.155) 2.155 5.293 ( 0.000 -0.000 -0.627) 0.627 5.293 ( 0.000 -0.000 -0.627) 0.627 5.345 ( -0.000 0.000 0.915) 0.915 5.420 ( 0.000 -0.000 -2.780) 2.780 7.040 ( -0.000 0.000 0.568) 0.568 7.556 ( -0.000 0.000 14.253) 14.253 9.481 ( 0.000 -0.000 -1.392) 1.392 9.915 ( -0.000 0.000 1.159) 1.159 9.915 ( -0.000 0.000 1.159) 1.159 10.673 ( 0.000 -0.000 -17.540) 17.540 ======================= Grid point 31 (21/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -0.879 0.879 9.300) 9.383 1.124 ( -3.714 3.714 9.491) 10.848 1.319 ( -2.493 2.493 0.213) 3.532 1.434 ( -0.560 0.560 -4.157) 4.232 1.447 ( -1.705 1.705 -4.598) 5.192 1.534 ( 0.651 -0.651 -1.605) 1.850 1.771 ( 0.432 -0.432 11.901) 11.917 1.864 ( -0.596 0.596 0.028) 0.844 1.882 ( -2.285 2.285 0.600) 3.287 2.070 ( 1.666 -1.666 5.832) 6.290 2.072 ( 1.545 -1.545 5.794) 6.192 2.266 ( 1.428 -1.428 -3.983) 4.466 3.074 ( 1.872 -1.872 2.468) 3.619 3.112 ( -0.653 0.653 1.429) 1.701 3.143 ( -0.873 0.873 0.518) 1.339 5.125 ( 0.437 -0.437 -1.478) 1.602 5.134 ( -0.328 0.328 -1.415) 1.489 5.268 ( 1.314 -1.314 0.075) 1.860 5.272 ( 1.294 -1.294 -0.507) 1.898 5.363 ( -0.497 0.497 0.658) 0.962 5.404 ( -1.107 1.107 -2.488) 2.940 7.053 ( -0.707 0.707 0.387) 1.072 7.646 ( 5.228 -5.228 11.667) 13.813 9.464 ( 0.317 -0.317 -0.935) 1.037 9.909 ( 1.524 -1.524 0.823) 2.307 9.960 ( -2.242 2.242 4.025) 5.124 10.518 ( -2.963 2.963 -16.822) 17.336 ======================= Grid point 32 (22/35) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( -0.402 0.402 5.302) 5.332 1.287 ( -1.505 1.505 5.724) 6.107 1.369 ( -1.642 1.642 0.973) 2.518 1.431 ( -0.560 0.560 -0.062) 0.795 1.462 ( -4.415 4.415 -4.800) 7.875 1.491 ( -1.150 1.150 -3.657) 4.002 1.849 ( 0.670 -0.670 4.363) 4.464 1.861 ( 0.686 -0.686 -0.920) 1.337 1.962 ( -3.985 3.985 0.655) 5.673 2.060 ( 3.666 -3.666 2.452) 5.735 2.070 ( 3.175 -3.175 4.726) 6.519 2.183 ( 2.299 -2.299 -3.252) 4.599 3.062 ( 1.849 -1.849 2.652) 3.724 3.143 ( -1.020 1.020 0.636) 1.577 3.145 ( 0.214 -0.214 -1.259) 1.295 5.107 ( -0.007 0.007 -0.573) 0.573 5.137 ( -0.891 0.891 -0.474) 1.346 5.228 ( 2.107 -2.107 -0.299) 2.994 5.245 ( 1.079 -1.079 0.538) 1.618 5.376 ( -0.246 0.246 0.176) 0.390 5.412 ( -1.524 1.524 -1.390) 2.565 7.077 ( -1.013 1.013 0.156) 1.440 7.589 ( 8.002 -8.002 5.662) 12.654 9.451 ( 0.146 -0.146 -0.343) 0.400 9.869 ( 2.457 -2.457 0.364) 3.494 10.099 ( -0.922 0.922 11.040) 11.117 10.432 ( -7.397 7.397 -16.875) 19.854 ======================= Grid point 33 (23/35) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 1.896 -1.896 -0.000) 2.681 1.320 ( 3.448 -3.448 -0.000) 4.876 1.339 ( 3.021 -3.021 -0.000) 4.272 1.420 ( -1.862 1.862 0.000) 2.633 1.539 ( -4.761 4.761 0.000) 6.732 1.590 ( -5.174 5.174 0.000) 7.317 1.801 ( 4.165 -4.165 -0.000) 5.890 1.861 ( -0.152 0.152 0.000) 0.215 1.969 ( 5.323 -5.323 -0.000) 7.528 2.053 ( 0.763 -0.763 -0.000) 1.079 2.055 ( -3.533 3.533 0.000) 4.996 2.090 ( 4.003 -4.003 -0.000) 5.661 3.038 ( 1.935 -1.935 -0.000) 2.736 3.122 ( 0.788 -0.788 -0.000) 1.115 3.168 ( -0.830 0.830 0.000) 1.174 5.114 ( -0.855 0.855 0.000) 1.209 5.160 ( -1.296 1.296 0.000) 1.832 5.178 ( 2.029 -2.029 -0.000) 2.869 5.229 ( 0.650 -0.650 -0.000) 0.919 5.380 ( 0.050 -0.050 -0.000) 0.071 5.440 ( -1.613 1.613 0.000) 2.281 7.099 ( -0.793 0.793 0.000) 1.121 7.440 ( 7.578 -7.578 -0.000) 10.717 9.450 ( -0.258 0.258 0.000) 0.365 9.815 ( 2.350 -2.350 -0.000) 3.323 10.123 ( 4.090 -4.090 -0.000) 5.785 10.569 ( -12.442 12.442 0.000) 17.596 ======================= Grid point 40 (24/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( -0.000 0.000 7.128) 7.128 1.172 ( -0.000 0.000 7.128) 7.128 1.289 ( -0.000 0.000 0.293) 0.293 1.378 ( 0.000 -0.000 -4.526) 4.526 1.378 ( 0.000 -0.000 -4.526) 4.526 1.524 ( 0.000 -0.000 -0.854) 0.854 1.854 ( 0.000 -0.000 -0.217) 0.217 1.854 ( 0.000 -0.000 -0.217) 0.217 1.906 ( -0.000 0.000 8.751) 8.751 2.146 ( -0.000 0.000 3.571) 3.571 2.146 ( -0.000 0.000 3.571) 3.571 2.229 ( 0.000 -0.000 -4.329) 4.329 3.118 ( -0.000 0.000 0.822) 0.822 3.118 ( -0.000 0.000 0.822) 0.822 3.138 ( -0.000 0.000 0.847) 0.847 5.116 ( 0.000 -0.000 -0.861) 0.861 5.116 ( 0.000 -0.000 -0.861) 0.861 5.282 ( 0.000 -0.000 -0.272) 0.272 5.282 ( 0.000 -0.000 -0.272) 0.272 5.360 ( -0.000 0.000 0.374) 0.374 5.372 ( 0.000 -0.000 -1.238) 1.238 7.049 ( -0.000 0.000 0.224) 0.224 7.825 ( -0.000 0.000 7.603) 7.603 9.460 ( 0.000 -0.000 -0.509) 0.509 9.934 ( -0.000 0.000 0.473) 0.473 9.934 ( -0.000 0.000 0.473) 0.473 10.353 ( 0.000 -0.000 -8.776) 8.776 ======================= Grid point 41 (25/35) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( -0.197 0.197 0.000) 0.279 1.284 ( -5.383 5.383 0.000) 7.613 1.329 ( -3.254 3.254 0.000) 4.602 1.335 ( 0.722 -0.722 -0.000) 1.021 1.355 ( -0.848 0.848 0.000) 1.199 1.513 ( 0.874 -0.874 -0.000) 1.236 1.858 ( -0.343 0.343 0.000) 0.485 1.885 ( -2.756 2.756 0.000) 3.898 1.924 ( 2.600 -2.600 -0.000) 3.677 2.142 ( 2.107 -2.107 -0.000) 2.980 2.172 ( -0.112 0.112 0.000) 0.158 2.173 ( 2.303 -2.303 -0.000) 3.257 3.111 ( 0.991 -0.991 -0.000) 1.401 3.129 ( -0.554 0.554 0.000) 0.784 3.141 ( 0.146 -0.146 -0.000) 0.207 5.107 ( 0.290 -0.290 -0.000) 0.410 5.118 ( -0.527 0.527 0.000) 0.745 5.266 ( 1.306 -1.306 -0.000) 1.847 5.270 ( 0.835 -0.835 -0.000) 1.181 5.369 ( -0.346 0.346 0.000) 0.489 5.375 ( -1.030 1.030 0.000) 1.457 7.058 ( -0.672 0.672 0.000) 0.950 7.793 ( 6.237 -6.237 -0.000) 8.820 9.453 ( 0.241 -0.241 -0.000) 0.340 9.919 ( 1.579 -1.579 -0.000) 2.233 10.041 ( -8.648 8.648 0.000) 12.230 10.277 ( 2.158 -2.158 -0.000) 3.052 ======================= Grid point 104 (26/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( -0.000 6.337 12.460) 13.979 0.811 ( -0.000 9.883 10.305) 14.278 1.216 ( -0.000 5.080 19.399) 20.053 1.352 ( -0.000 6.393 -0.244) 6.398 1.499 ( 0.000 -1.668 1.395) 2.175 1.568 ( -0.000 3.150 1.006) 3.307 1.614 ( 0.000 1.269 -1.410) 1.897 1.678 ( -0.000 -0.665 6.654) 6.687 1.721 ( -0.000 2.699 8.818) 9.222 1.937 ( 0.000 -0.486 0.216) 0.532 2.017 ( -0.000 5.272 -0.736) 5.323 2.329 ( 0.000 -4.951 -1.542) 5.186 2.989 ( 0.000 -1.601 1.436) 2.151 3.044 ( -0.000 0.828 1.973) 2.140 3.106 ( -0.000 2.734 2.455) 3.674 5.179 ( 0.000 -2.228 -1.850) 2.896 5.202 ( 0.000 -0.428 -2.492) 2.528 5.263 ( 0.000 -2.208 -0.290) 2.227 5.267 ( 0.000 -2.258 -0.427) 2.298 5.346 ( -0.000 0.953 0.695) 1.180 5.503 ( 0.000 0.882 -2.175) 2.347 7.048 ( -0.000 2.127 0.383) 2.161 7.200 ( -0.000 -3.687 9.779) 10.451 9.507 ( 0.000 -0.899 -1.641) 1.872 9.814 ( 0.000 -4.266 1.573) 4.547 9.907 ( -0.000 1.755 1.688) 2.435 11.118 ( 0.000 1.993 -14.351) 14.489 ======================= Grid point 105 (27/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -0.961 7.174 9.783) 12.170 1.023 ( -2.046 6.078 8.607) 10.734 1.385 ( -0.067 0.424 -1.206) 1.280 1.457 ( 1.477 2.113 5.084) 5.701 1.497 ( -2.647 2.872 5.678) 6.892 1.607 ( -1.275 4.056 -0.617) 4.297 1.639 ( 0.450 4.766 0.432) 4.807 1.751 ( -2.728 -2.185 5.409) 6.440 1.863 ( 0.017 3.349 9.015) 9.617 1.945 ( -1.634 -0.892 0.674) 1.981 2.046 ( 1.021 3.594 -2.889) 4.722 2.234 ( 2.255 -6.328 -1.206) 6.825 2.978 ( 2.223 -0.999 1.847) 3.058 3.090 ( -2.150 0.943 1.673) 2.883 3.155 ( -0.090 1.642 1.304) 2.099 5.143 ( 0.287 -0.948 -0.913) 1.347 5.169 ( 0.069 -0.686 -1.809) 1.936 5.229 ( 0.612 -1.913 -0.697) 2.126 5.237 ( 0.575 -1.833 -0.311) 1.946 5.360 ( 0.505 0.693 0.852) 1.209 5.490 ( -0.859 0.421 -2.341) 2.529 7.078 ( -0.227 2.336 0.124) 2.350 7.255 ( 2.485 -3.568 9.791) 10.713 9.478 ( 0.275 -0.793 -1.310) 1.556 9.797 ( -0.075 -3.167 2.844) 4.257 9.926 ( 4.877 2.547 2.398) 6.002 10.994 ( -5.818 0.145 -15.269) 16.340 ======================= Grid point 106 (28/35) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 1.215 4.264 5.270) 6.887 1.172 ( 0.378 2.122 7.432) 7.738 1.356 ( 0.286 -2.113 -1.075) 2.388 1.408 ( 2.689 -0.576 -1.341) 3.060 1.623 ( -1.392 2.237 -1.118) 2.862 1.678 ( -2.239 3.229 -1.042) 4.065 1.745 ( -3.414 4.996 6.579) 8.938 1.801 ( -3.403 -1.737 1.378) 4.062 1.937 ( 2.199 -2.764 -2.066) 4.091 1.956 ( 3.434 1.061 4.319) 5.619 2.039 ( -0.459 3.721 0.917) 3.859 2.130 ( 2.860 -5.219 -0.339) 5.961 2.966 ( 2.762 -0.320 2.460) 3.713 3.140 ( -1.941 0.745 0.995) 2.305 3.168 ( 0.382 0.187 -0.427) 0.603 5.130 ( -0.043 0.369 -0.815) 0.896 5.156 ( -0.601 -0.228 0.205) 0.674 5.190 ( 0.528 -1.555 -1.136) 1.997 5.215 ( 1.160 -0.536 0.561) 1.395 5.370 ( 0.395 0.294 0.715) 0.868 5.480 ( -1.489 0.074 -2.140) 2.608 7.101 ( -0.188 1.050 -0.075) 1.070 7.283 ( 5.222 -1.511 7.984) 9.659 9.458 ( 0.029 -0.308 -0.635) 0.707 9.802 ( 1.164 -1.416 3.318) 3.790 9.918 ( 6.422 1.484 4.019) 7.720 10.920 ( -11.130 -0.275 -14.364) 18.174 ======================= Grid point 114 (29/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -0.000 4.500 10.777) 11.679 1.038 ( -0.000 5.738 9.693) 11.264 1.344 ( -0.000 3.650 -0.416) 3.673 1.472 ( 0.000 0.099 -2.485) 2.487 1.502 ( -0.000 2.515 -1.726) 3.050 1.571 ( 0.000 2.119 -2.339) 3.156 1.622 ( -0.000 0.905 12.377) 12.410 1.843 ( -0.000 -1.529 5.569) 5.775 1.882 ( -0.000 3.181 2.034) 3.776 2.004 ( -0.000 -0.723 7.355) 7.391 2.005 ( -0.000 0.459 0.829) 0.948 2.283 ( 0.000 -3.991 -2.771) 4.859 3.036 ( -0.000 -2.041 2.583) 3.292 3.089 ( -0.000 0.452 1.874) 1.928 3.147 ( -0.000 1.825 1.018) 2.090 5.142 ( 0.000 -0.625 -1.421) 1.553 5.150 ( 0.000 -0.236 -2.066) 2.080 5.254 ( 0.000 -2.649 -0.664) 2.731 5.263 ( 0.000 -1.834 0.344) 1.866 5.363 ( -0.000 0.898 0.751) 1.171 5.443 ( 0.000 1.329 -2.992) 3.274 7.058 ( -0.000 1.605 0.444) 1.665 7.462 ( -0.000 -6.754 12.609) 14.304 9.473 ( 0.000 -0.617 -1.269) 1.411 9.875 ( -0.000 -2.922 3.961) 4.922 9.945 ( -0.000 2.614 1.569) 3.049 10.737 ( 0.000 3.815 -18.571) 18.959 ======================= Grid point 115 (30/35) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 1.798 4.445 7.578) 8.968 1.212 ( -2.425 3.331 7.778) 8.802 1.359 ( -0.935 -0.229 -0.619) 1.145 1.447 ( 2.266 -0.677 -0.741) 2.478 1.520 ( -2.814 4.252 -4.250) 6.638 1.574 ( 0.571 6.184 -3.635) 7.196 1.742 ( -3.539 -2.612 5.688) 7.190 1.877 ( 1.319 -0.792 3.907) 4.199 1.941 ( -1.409 1.278 1.878) 2.673 1.998 ( -0.013 -0.097 -0.052) 0.111 2.066 ( 3.442 -0.021 6.155) 7.052 2.195 ( 1.109 -4.763 -2.670) 5.572 3.035 ( 2.153 -1.186 3.015) 3.890 3.124 ( -1.659 0.526 1.185) 2.106 3.161 ( 0.166 0.437 -0.748) 0.882 5.121 ( 0.557 0.118 -0.986) 1.139 5.141 ( -1.007 0.394 -0.687) 1.281 5.212 ( 0.421 -2.814 -0.704) 2.931 5.249 ( 1.415 -0.833 1.112) 1.983 5.377 ( 0.226 0.485 0.556) 0.771 5.430 ( -1.345 0.865 -2.654) 3.098 7.083 ( -0.296 1.698 0.202) 1.735 7.484 ( 4.029 -6.798 9.227) 12.148 9.455 ( 0.091 -0.345 -0.670) 0.759 9.890 ( 3.752 -0.831 4.471) 5.895 9.998 ( 0.705 1.779 5.098) 5.445 10.603 ( -7.375 2.872 -18.459) 20.084 ======================= Grid point 116 (31/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 3.798 0.174 2.729) 4.680 1.295 ( 2.571 -2.660 2.542) 4.489 1.342 ( 1.353 -1.207 -0.266) 1.832 1.419 ( 0.961 1.276 2.716) 3.151 1.562 ( -4.509 2.341 -3.094) 5.948 1.617 ( -2.054 6.154 -3.282) 7.271 1.762 ( -5.055 -6.931 -0.266) 8.583 1.850 ( 6.597 -0.029 -0.816) 6.647 1.963 ( 0.368 -2.166 5.393) 5.824 2.036 ( 2.840 -0.377 0.519) 2.912 2.078 ( -0.612 4.734 0.958) 4.869 2.105 ( 2.787 -3.868 -0.847) 4.842 3.030 ( 2.655 -0.755 2.663) 3.836 3.136 ( 0.695 -0.513 -1.648) 1.861 3.160 ( -1.330 0.454 0.342) 1.446 5.117 ( -0.525 0.604 -0.281) 0.848 5.161 ( -0.993 1.227 0.116) 1.583 5.169 ( 0.481 -1.999 -0.599) 2.141 5.238 ( 1.835 0.088 1.013) 2.098 5.381 ( 0.328 0.079 0.206) 0.395 5.436 ( -2.323 0.453 -1.370) 2.735 7.101 ( -0.261 0.586 0.025) 0.642 7.436 ( 7.284 -3.463 4.283) 9.132 9.450 ( -0.259 0.102 -0.138) 0.311 9.862 ( 6.708 1.157 1.366) 6.942 10.058 ( 2.122 -3.172 7.347) 8.279 10.589 ( -14.951 4.569 -12.380) 19.942 ======================= Grid point 117 (32/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 6.074 -3.375 -0.000) 6.949 1.150 ( 9.121 -7.763 -0.000) 11.978 1.359 ( -1.612 1.245 0.000) 2.037 1.464 ( -1.208 1.473 0.000) 1.905 1.586 ( -2.096 -3.369 -0.000) 3.968 1.633 ( 3.823 0.455 -0.000) 3.850 1.712 ( -3.275 -9.331 -0.000) 9.889 1.770 ( 7.506 2.907 0.000) 8.049 1.952 ( 2.496 -0.671 -0.000) 2.584 2.000 ( 8.475 -2.432 -0.000) 8.817 2.036 ( -4.054 -1.233 0.000) 4.237 2.164 ( -1.222 5.902 0.000) 6.027 3.012 ( 2.487 -0.099 -0.000) 2.489 3.103 ( 1.409 -0.777 -0.000) 1.609 3.173 ( -0.231 -0.457 -0.000) 0.512 5.138 ( -1.578 0.920 0.000) 1.827 5.141 ( 0.328 -0.813 -0.000) 0.877 5.197 ( -1.140 2.138 0.000) 2.423 5.233 ( 0.988 0.801 0.000) 1.271 5.376 ( 0.568 -0.300 -0.000) 0.642 5.459 ( -2.593 0.025 0.000) 2.593 7.099 ( -0.150 -1.349 -0.000) 1.358 7.351 ( 9.404 1.097 -0.000) 9.468 9.459 ( -0.831 0.528 0.000) 0.985 9.815 ( 5.242 1.834 -0.000) 5.554 10.025 ( 2.679 -4.284 -0.000) 5.053 10.754 ( -16.701 3.529 0.000) 17.070 ======================= Grid point 124 (33/35) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 0.000 3.248 6.562) 7.322 1.238 ( -0.000 4.082 8.090) 9.061 1.339 ( 0.000 1.977 0.345) 2.006 1.400 ( -0.145 2.723 -6.012) 6.601 1.401 ( 0.145 3.543 -3.894) 5.267 1.523 ( 0.000 0.223 -1.404) 1.421 1.845 ( 0.000 -5.456 5.653) 7.856 1.891 ( 0.000 3.242 -0.044) 3.242 1.892 ( 0.000 2.883 0.119) 2.885 2.084 ( 0.000 -4.657 5.159) 6.950 2.146 ( 0.000 0.003 3.662) 3.662 2.200 ( 0.000 -2.995 -4.676) 5.553 3.095 ( -0.000 -1.306 2.316) 2.659 3.120 ( 0.000 0.228 0.765) 0.799 3.148 ( -0.000 0.320 -0.834) 0.893 5.116 ( 0.000 -0.035 -0.806) 0.807 5.119 ( 0.000 0.410 -0.573) 0.705 5.241 ( 0.000 -2.908 -0.323) 2.925 5.277 ( -0.000 -0.384 0.655) 0.759 5.376 ( 0.000 0.833 0.333) 0.897 5.384 ( -0.000 0.861 -1.807) 2.002 7.065 ( 0.000 1.409 0.182) 1.421 7.696 ( 0.000 -9.331 6.509) 11.377 9.453 ( 0.000 -0.365 -0.433) 0.566 9.971 ( 0.000 3.211 0.643) 3.275 9.999 ( -0.000 3.362 6.865) 7.644 10.349 ( 0.000 0.168 -14.029) 14.030 ======================= Grid point 125 (34/35) ======================= q-point: (-0.33 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 3.065 1.909 0.000) 3.611 1.324 ( 0.427 -0.363 -0.000) 0.560 1.363 ( -1.569 -0.432 0.000) 1.627 1.433 ( -5.295 6.248 0.000) 8.190 1.466 ( -2.827 8.601 0.000) 9.054 1.486 ( 4.258 -1.066 -0.000) 4.389 1.803 ( -2.676 -7.965 -0.000) 8.403 1.890 ( 3.702 2.189 0.000) 4.301 1.973 ( -3.651 4.690 0.000) 5.943 2.084 ( 2.970 -3.341 -0.000) 4.470 2.086 ( 1.204 -4.660 -0.000) 4.813 2.157 ( 1.726 -0.864 -0.000) 1.930 3.086 ( 2.054 -1.045 -0.000) 2.304 3.135 ( 0.343 -0.339 -0.000) 0.482 3.140 ( -1.538 0.453 0.000) 1.604 5.108 ( 0.315 0.314 0.000) 0.444 5.133 ( -1.063 1.073 0.000) 1.511 5.203 ( 0.343 -3.101 -0.000) 3.120 5.268 ( 2.029 -0.011 -0.000) 2.029 5.380 ( 0.013 0.508 0.000) 0.508 5.397 ( -1.774 0.635 0.000) 1.884 7.085 ( -0.293 1.534 0.000) 1.562 7.600 ( 4.756 -8.285 -0.000) 9.553 9.448 ( 0.003 -0.143 -0.000) 0.143 9.939 ( 8.650 2.708 -0.000) 9.064 10.191 ( 1.711 -5.116 -0.000) 5.395 10.250 ( -14.215 8.131 0.000) 16.376 ======================= Grid point 209 (35/35) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.86e-04 1.10e-04 1.10e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( -0.000 -0.065 5.243) 5.244 1.292 ( 0.000 3.202 2.130) 3.845 1.349 ( -0.000 0.092 0.834) 0.839 1.474 ( -0.000 0.622 3.161) 3.222 1.488 ( 0.000 2.445 -4.847) 5.428 1.606 ( -0.000 8.236 -5.564) 9.939 1.673 ( 0.000 -9.235 0.406) 9.244 1.941 ( 0.000 -0.812 4.854) 4.921 1.988 ( 0.000 4.894 0.877) 4.972 1.997 ( 0.000 -0.090 1.764) 1.767 2.101 ( -0.000 -5.206 -4.304) 6.755 2.147 ( -0.000 0.139 3.614) 3.617 3.075 ( 0.000 -0.236 2.688) 2.699 3.127 ( -0.000 0.356 0.593) 0.692 3.148 ( 0.000 -0.244 -1.743) 1.760 5.114 ( -0.000 -0.157 -0.489) 0.514 5.144 ( -0.000 1.953 0.024) 1.953 5.175 ( 0.000 -2.661 -0.600) 2.728 5.270 ( 0.000 -0.197 1.733) 1.744 5.386 ( 0.000 0.043 0.262) 0.266 5.399 ( 0.000 0.372 -2.186) 2.218 7.099 ( 0.000 0.886 0.019) 0.886 7.529 ( 0.000 -3.158 4.947) 5.869 9.448 ( 0.000 -0.124 -0.227) 0.259 10.006 ( 0.000 -2.382 12.006) 12.240 10.070 ( -0.000 5.302 1.108) 5.416 10.354 ( 0.000 -1.140 -17.658) 17.694 =================== 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 3/19683 10.0 31.817 31.817 31.817 0.000 -0.000 -0.000 3/19683 20.0 7.706 7.706 7.706 0.000 -0.000 -0.000 3/19683 30.0 4.138 4.138 4.138 0.000 -0.000 -0.000 3/19683 40.0 2.806 2.806 2.806 0.000 -0.000 -0.000 3/19683 50.0 2.132 2.132 2.132 0.000 -0.000 -0.000 3/19683 60.0 1.730 1.730 1.730 0.000 -0.000 -0.000 3/19683 70.0 1.463 1.463 1.463 0.000 -0.000 -0.000 3/19683 80.0 1.274 1.274 1.274 0.000 -0.000 -0.000 3/19683 90.0 1.133 1.133 1.133 0.000 -0.000 -0.000 3/19683 100.0 1.023 1.023 1.023 0.000 -0.000 -0.000 3/19683 110.0 0.935 0.935 0.935 0.000 -0.000 -0.000 3/19683 120.0 0.862 0.862 0.862 0.000 -0.000 -0.000 3/19683 130.0 0.801 0.801 0.801 0.000 -0.000 -0.000 3/19683 140.0 0.749 0.749 0.749 0.000 -0.000 -0.000 3/19683 150.0 0.704 0.704 0.704 0.000 -0.000 -0.000 3/19683 160.0 0.664 0.664 0.664 0.000 -0.000 -0.000 3/19683 170.0 0.629 0.629 0.629 0.000 -0.000 -0.000 3/19683 180.0 0.597 0.597 0.597 0.000 -0.000 -0.000 3/19683 190.0 0.569 0.569 0.569 0.000 -0.000 -0.000 3/19683 200.0 0.543 0.543 0.543 0.000 -0.000 -0.000 3/19683 210.0 0.520 0.520 0.520 0.000 -0.000 -0.000 3/19683 220.0 0.498 0.498 0.498 0.000 -0.000 -0.000 3/19683 230.0 0.479 0.479 0.479 0.000 -0.000 -0.000 3/19683 240.0 0.460 0.460 0.460 0.000 -0.000 -0.000 3/19683 250.0 0.444 0.444 0.444 0.000 -0.000 -0.000 3/19683 260.0 0.428 0.428 0.428 0.000 -0.000 -0.000 3/19683 270.0 0.413 0.413 0.413 0.000 -0.000 -0.000 3/19683 280.0 0.400 0.400 0.400 0.000 -0.000 -0.000 3/19683 290.0 0.387 0.387 0.387 0.000 -0.000 -0.000 3/19683 300.0 0.375 0.375 0.375 0.000 -0.000 -0.000 3/19683 310.0 0.364 0.364 0.364 0.000 -0.000 -0.000 3/19683 320.0 0.353 0.353 0.353 0.000 -0.000 -0.000 3/19683 330.0 0.343 0.343 0.343 0.000 -0.000 -0.000 3/19683 340.0 0.334 0.334 0.334 0.000 -0.000 -0.000 3/19683 350.0 0.325 0.325 0.325 0.000 -0.000 -0.000 3/19683 360.0 0.317 0.317 0.317 0.000 -0.000 -0.000 3/19683 370.0 0.309 0.309 0.309 0.000 -0.000 -0.000 3/19683 380.0 0.301 0.301 0.301 0.000 -0.000 -0.000 3/19683 390.0 0.294 0.294 0.294 0.000 -0.000 -0.000 3/19683 400.0 0.287 0.287 0.287 0.000 -0.000 -0.000 3/19683 410.0 0.280 0.280 0.280 0.000 -0.000 -0.000 3/19683 420.0 0.274 0.274 0.274 0.000 -0.000 -0.000 3/19683 430.0 0.268 0.268 0.268 0.000 -0.000 -0.000 3/19683 440.0 0.262 0.262 0.262 0.000 -0.000 -0.000 3/19683 450.0 0.257 0.257 0.257 0.000 -0.000 -0.000 3/19683 460.0 0.251 0.251 0.251 0.000 -0.000 -0.000 3/19683 470.0 0.246 0.246 0.246 0.000 -0.000 -0.000 3/19683 480.0 0.241 0.241 0.241 0.000 -0.000 -0.000 3/19683 490.0 0.237 0.237 0.237 0.000 -0.000 -0.000 3/19683 500.0 0.232 0.232 0.232 0.000 -0.000 -0.000 3/19683 510.0 0.228 0.228 0.228 0.000 -0.000 -0.000 3/19683 520.0 0.224 0.224 0.224 0.000 -0.000 -0.000 3/19683 530.0 0.220 0.220 0.220 0.000 -0.000 -0.000 3/19683 540.0 0.216 0.216 0.216 0.000 -0.000 -0.000 3/19683 550.0 0.212 0.212 0.212 0.000 -0.000 -0.000 3/19683 560.0 0.208 0.208 0.208 0.000 -0.000 -0.000 3/19683 570.0 0.205 0.205 0.205 0.000 -0.000 -0.000 3/19683 580.0 0.202 0.202 0.202 0.000 -0.000 -0.000 3/19683 590.0 0.198 0.198 0.198 0.000 -0.000 -0.000 3/19683 600.0 0.195 0.195 0.195 0.000 -0.000 -0.000 3/19683 610.0 0.192 0.192 0.192 0.000 -0.000 -0.000 3/19683 620.0 0.189 0.189 0.189 0.000 -0.000 -0.000 3/19683 630.0 0.186 0.186 0.186 0.000 -0.000 -0.000 3/19683 640.0 0.183 0.183 0.183 0.000 -0.000 -0.000 3/19683 650.0 0.181 0.181 0.181 0.000 -0.000 -0.000 3/19683 660.0 0.178 0.178 0.178 0.000 -0.000 -0.000 3/19683 670.0 0.175 0.175 0.175 0.000 -0.000 -0.000 3/19683 680.0 0.173 0.173 0.173 0.000 -0.000 -0.000 3/19683 690.0 0.171 0.171 0.171 0.000 -0.000 -0.000 3/19683 700.0 0.168 0.168 0.168 0.000 -0.000 -0.000 3/19683 710.0 0.166 0.166 0.166 0.000 -0.000 -0.000 3/19683 720.0 0.164 0.164 0.164 0.000 -0.000 -0.000 3/19683 730.0 0.161 0.161 0.161 0.000 -0.000 -0.000 3/19683 740.0 0.159 0.159 0.159 0.000 -0.000 -0.000 3/19683 750.0 0.157 0.157 0.157 0.000 -0.000 -0.000 3/19683 760.0 0.155 0.155 0.155 0.000 -0.000 -0.000 3/19683 770.0 0.153 0.153 0.153 0.000 -0.000 -0.000 3/19683 780.0 0.151 0.151 0.151 0.000 -0.000 -0.000 3/19683 790.0 0.150 0.150 0.150 0.000 -0.000 -0.000 3/19683 800.0 0.148 0.148 0.148 0.000 -0.000 -0.000 3/19683 810.0 0.146 0.146 0.146 0.000 -0.000 -0.000 3/19683 820.0 0.144 0.144 0.144 0.000 -0.000 -0.000 3/19683 830.0 0.143 0.143 0.143 0.000 -0.000 -0.000 3/19683 840.0 0.141 0.141 0.141 0.000 -0.000 -0.000 3/19683 850.0 0.139 0.139 0.139 0.000 -0.000 -0.000 3/19683 860.0 0.138 0.138 0.138 0.000 -0.000 -0.000 3/19683 870.0 0.136 0.136 0.136 0.000 -0.000 -0.000 3/19683 880.0 0.135 0.135 0.135 0.000 -0.000 -0.000 3/19683 890.0 0.133 0.133 0.133 0.000 -0.000 -0.000 3/19683 900.0 0.132 0.132 0.132 0.000 -0.000 -0.000 3/19683 910.0 0.130 0.130 0.130 0.000 -0.000 -0.000 3/19683 920.0 0.129 0.129 0.129 0.000 -0.000 -0.000 3/19683 930.0 0.128 0.128 0.128 0.000 -0.000 -0.000 3/19683 940.0 0.126 0.126 0.126 0.000 -0.000 -0.000 3/19683 950.0 0.125 0.125 0.125 0.000 -0.000 -0.000 3/19683 960.0 0.124 0.124 0.124 0.000 -0.000 -0.000 3/19683 970.0 0.123 0.123 0.123 0.000 -0.000 -0.000 3/19683 980.0 0.121 0.121 0.121 0.000 -0.000 -0.000 3/19683 990.0 0.120 0.120 0.120 0.000 -0.000 -0.000 3/19683 1000.0 0.119 0.119 0.119 0.000 -0.000 -0.000 3/19683 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:33:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|