----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:33:33]------------------------- 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 5.092778555000000 5.092778555000000 b 5.092778555000000 0.000000000000000 5.092778555000000 c 5.092778555000000 5.092778555000000 0.000000000000000 Atomic positions (fractional): *1 Cl 0.22984457536081 0.22984457536081 0.77015542463919 35.453 2 Cl 0.22984457536081 0.77015542463919 0.77015542463919 35.453 3 Cl 0.77015542463919 0.22984457536081 0.22984457536081 35.453 4 Cl 0.77015542463919 0.77015542463919 0.22984457536081 35.453 5 Cl 0.77015542463919 0.22984457536081 0.77015542463919 35.453 6 Cl 0.22984457536081 0.77015542463919 0.22984457536081 35.453 *7 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 *8 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 9 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.185557110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.185557110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.185557110000000 Atomic positions (fractional): *1 Cl 0.50000000000000 0.00000000000000 0.72984457536081 35.453 > 1 2 Cl 0.77015542463919 0.00000000000000 0.00000000000000 35.453 > 2 3 Cl 0.22984457536081 0.00000000000000 0.00000000000000 35.453 > 3 4 Cl 0.00000000000000 0.00000000000000 0.77015542463919 35.453 > 4 5 Cl 0.50000000000000 0.27015542463919 0.00000000000000 35.453 > 5 6 Cl 0.50000000000000 0.72984457536081 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.50000000000000 0.22984457536081 35.453 > 1 8 Cl 0.77015542463919 0.50000000000000 0.50000000000000 35.453 > 2 9 Cl 0.22984457536081 0.50000000000000 0.50000000000000 35.453 > 3 10 Cl 0.00000000000000 0.50000000000000 0.27015542463919 35.453 > 4 11 Cl 0.50000000000000 0.77015542463919 0.50000000000000 35.453 > 5 12 Cl 0.50000000000000 0.22984457536081 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.00000000000000 0.22984457536081 35.453 > 1 14 Cl 0.27015542463919 0.00000000000000 0.50000000000000 35.453 > 2 15 Cl 0.72984457536081 0.00000000000000 0.50000000000000 35.453 > 3 16 Cl 0.50000000000000 0.00000000000000 0.27015542463919 35.453 > 4 17 Cl 0.00000000000000 0.27015542463919 0.50000000000000 35.453 > 5 18 Cl 0.00000000000000 0.72984457536081 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.50000000000000 0.72984457536081 35.453 > 1 20 Cl 0.27015542463919 0.50000000000000 0.00000000000000 35.453 > 2 21 Cl 0.72984457536081 0.50000000000000 0.00000000000000 35.453 > 3 22 Cl 0.50000000000000 0.50000000000000 0.77015542463919 35.453 > 4 23 Cl 0.00000000000000 0.77015542463919 0.00000000000000 35.453 > 5 24 Cl 0.00000000000000 0.22984457536081 0.00000000000000 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 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 8 30 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 9 31 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 8 32 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 9 33 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 8 34 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 9 35 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 8 36 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.185557110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.185557110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.185557110000000 Atomic positions (fractional): *1 Cl 0.50000000000000 0.00000000000000 0.72984457536081 35.453 > 1 2 Cl 0.77015542463919 0.00000000000000 0.00000000000000 35.453 > 2 3 Cl 0.22984457536081 0.00000000000000 0.00000000000000 35.453 > 3 4 Cl 0.00000000000000 0.00000000000000 0.77015542463919 35.453 > 4 5 Cl 0.50000000000000 0.27015542463919 0.00000000000000 35.453 > 5 6 Cl 0.50000000000000 0.72984457536081 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.50000000000000 0.22984457536081 35.453 > 1 8 Cl 0.77015542463919 0.50000000000000 0.50000000000000 35.453 > 2 9 Cl 0.22984457536081 0.50000000000000 0.50000000000000 35.453 > 3 10 Cl 0.00000000000000 0.50000000000000 0.27015542463919 35.453 > 4 11 Cl 0.50000000000000 0.77015542463919 0.50000000000000 35.453 > 5 12 Cl 0.50000000000000 0.22984457536081 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.00000000000000 0.22984457536081 35.453 > 1 14 Cl 0.27015542463919 0.00000000000000 0.50000000000000 35.453 > 2 15 Cl 0.72984457536081 0.00000000000000 0.50000000000000 35.453 > 3 16 Cl 0.50000000000000 0.00000000000000 0.27015542463919 35.453 > 4 17 Cl 0.00000000000000 0.27015542463919 0.50000000000000 35.453 > 5 18 Cl 0.00000000000000 0.72984457536081 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.50000000000000 0.72984457536081 35.453 > 1 20 Cl 0.27015542463919 0.50000000000000 0.00000000000000 35.453 > 2 21 Cl 0.72984457536081 0.50000000000000 0.00000000000000 35.453 > 3 22 Cl 0.50000000000000 0.50000000000000 0.77015542463919 35.453 > 4 23 Cl 0.00000000000000 0.77015542463919 0.00000000000000 35.453 > 5 24 Cl 0.00000000000000 0.22984457536081 0.00000000000000 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 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 8 30 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 9 31 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 8 32 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 9 33 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 8 34 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 9 35 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 8 36 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3282493 0.0000000 0.0000000 0.0000000 3.3282493 0.0000000 0.0000000 0.0000000 3.3282493 -------------------------- Born effective charges -------------------------- 1 Cl -0.7436534 0.0000000 0.0000000 0.0000000 -0.7436534 0.0000000 0.0000000 0.0000000 -1.9417793 2 Cl -1.9417793 0.0000000 0.0000000 0.0000000 -0.7436534 0.0000000 0.0000000 0.0000000 -0.7436534 3 Cl -1.9417793 0.0000000 0.0000000 0.0000000 -0.7436534 0.0000000 0.0000000 0.0000000 -0.7436534 4 Cl -0.7436534 0.0000000 0.0000000 0.0000000 -0.7436534 0.0000000 0.0000000 0.0000000 -1.9417793 5 Cl -0.7436534 0.0000000 0.0000000 0.0000000 -1.9417793 0.0000000 0.0000000 0.0000000 -0.7436534 6 Cl -0.7436534 0.0000000 0.0000000 0.0000000 -1.9417793 0.0000000 0.0000000 0.0000000 -0.7436534 7 Ti 4.1651485 0.0000000 0.0000000 0.0000000 4.1651485 0.0000000 0.0000000 0.0000000 4.1651485 8 Cs 1.3465119 0.0000000 0.0000000 0.0000000 1.3465119 0.0000000 0.0000000 0.0000000 1.3465119 9 Cs 1.3465119 0.0000000 0.0000000 0.0000000 1.3465119 0.0000000 0.0000000 0.0000000 1.3465119 ---------------------------------------------------------------------------- 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: 56 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): 0.000 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 (zz) -0.00000000 (zz) 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: 56 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:33:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:33:35]------------------------- 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 5.092778555000000 5.092778555000000 b 5.092778555000000 0.000000000000000 5.092778555000000 c 5.092778555000000 5.092778555000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.22984457536081 0.22984457536081 0.77015542463919 35.453 2 Cl 0.22984457536081 0.77015542463919 0.77015542463919 35.453 3 Cl 0.77015542463919 0.22984457536081 0.22984457536081 35.453 4 Cl 0.77015542463919 0.77015542463919 0.22984457536081 35.453 5 Cl 0.77015542463919 0.22984457536081 0.77015542463919 35.453 6 Cl 0.22984457536081 0.77015542463919 0.22984457536081 35.453 7 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 8 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 9 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.185557110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.185557110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.185557110000000 Atomic positions (fractional): 1 Cl 0.50000000000000 0.00000000000000 0.72984457536081 35.453 > 1 2 Cl 0.77015542463919 0.00000000000000 0.00000000000000 35.453 > 2 3 Cl 0.22984457536081 0.00000000000000 0.00000000000000 35.453 > 3 4 Cl 0.00000000000000 0.00000000000000 0.77015542463919 35.453 > 4 5 Cl 0.50000000000000 0.27015542463919 0.00000000000000 35.453 > 5 6 Cl 0.50000000000000 0.72984457536081 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.50000000000000 0.22984457536081 35.453 > 1 8 Cl 0.77015542463919 0.50000000000000 0.50000000000000 35.453 > 2 9 Cl 0.22984457536081 0.50000000000000 0.50000000000000 35.453 > 3 10 Cl 0.00000000000000 0.50000000000000 0.27015542463919 35.453 > 4 11 Cl 0.50000000000000 0.77015542463919 0.50000000000000 35.453 > 5 12 Cl 0.50000000000000 0.22984457536081 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.00000000000000 0.22984457536081 35.453 > 1 14 Cl 0.27015542463919 0.00000000000000 0.50000000000000 35.453 > 2 15 Cl 0.72984457536081 0.00000000000000 0.50000000000000 35.453 > 3 16 Cl 0.50000000000000 0.00000000000000 0.27015542463919 35.453 > 4 17 Cl 0.00000000000000 0.27015542463919 0.50000000000000 35.453 > 5 18 Cl 0.00000000000000 0.72984457536081 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.50000000000000 0.72984457536081 35.453 > 1 20 Cl 0.27015542463919 0.50000000000000 0.00000000000000 35.453 > 2 21 Cl 0.72984457536081 0.50000000000000 0.00000000000000 35.453 > 3 22 Cl 0.50000000000000 0.50000000000000 0.77015542463919 35.453 > 4 23 Cl 0.00000000000000 0.77015542463919 0.00000000000000 35.453 > 5 24 Cl 0.00000000000000 0.22984457536081 0.00000000000000 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 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 29 30 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 30 31 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 29 32 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 30 33 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 29 34 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 30 35 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 29 36 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3282493 0.0000000 0.0000000 0.0000000 3.3282493 0.0000000 0.0000000 0.0000000 3.3282493 -------------------------- Born effective charges -------------------------- 1 Cl -0.7436534 0.0000000 0.0000000 0.0000000 -0.7436534 0.0000000 0.0000000 0.0000000 -1.9417793 2 Cl -1.9417793 0.0000000 0.0000000 0.0000000 -0.7436534 0.0000000 0.0000000 0.0000000 -0.7436534 3 Cl -1.9417793 0.0000000 0.0000000 0.0000000 -0.7436534 0.0000000 0.0000000 0.0000000 -0.7436534 4 Cl -0.7436534 0.0000000 0.0000000 0.0000000 -0.7436534 0.0000000 0.0000000 0.0000000 -1.9417793 5 Cl -0.7436534 0.0000000 0.0000000 0.0000000 -1.9417793 0.0000000 0.0000000 0.0000000 -0.7436534 6 Cl -0.7436534 0.0000000 0.0000000 0.0000000 -1.9417793 0.0000000 0.0000000 0.0000000 -0.7436534 7 Ti 4.1651485 0.0000000 0.0000000 0.0000000 4.1651485 0.0000000 0.0000000 0.0000000 4.1651485 8 Cs 1.3465119 0.0000000 0.0000000 0.0000000 1.3465119 0.0000000 0.0000000 0.0000000 1.3465119 9 Cs 1.3465119 0.0000000 0.0000000 0.0000000 1.3465119 0.0000000 0.0000000 0.0000000 1.3465119 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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: -0.00000201 (yxz) -0.00000201 (yxz) -0.00000201 (yzx) 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 06:33:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:33:37]------------------------- 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 5.092778555000000 5.092778555000000 b 5.092778555000000 0.000000000000000 5.092778555000000 c 5.092778555000000 5.092778555000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.22984457536081 0.22984457536081 0.77015542463919 35.453 2 Cl 0.22984457536081 0.77015542463919 0.77015542463919 35.453 3 Cl 0.77015542463919 0.22984457536081 0.22984457536081 35.453 4 Cl 0.77015542463919 0.77015542463919 0.22984457536081 35.453 5 Cl 0.77015542463919 0.22984457536081 0.77015542463919 35.453 6 Cl 0.22984457536081 0.77015542463919 0.22984457536081 35.453 7 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 8 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 9 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.185557110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.185557110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.185557110000000 Atomic positions (fractional): 1 Cl 0.50000000000000 0.00000000000000 0.72984457536081 35.453 > 1 2 Cl 0.77015542463919 0.00000000000000 0.00000000000000 35.453 > 2 3 Cl 0.22984457536081 0.00000000000000 0.00000000000000 35.453 > 3 4 Cl 0.00000000000000 0.00000000000000 0.77015542463919 35.453 > 4 5 Cl 0.50000000000000 0.27015542463919 0.00000000000000 35.453 > 5 6 Cl 0.50000000000000 0.72984457536081 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.50000000000000 0.22984457536081 35.453 > 1 8 Cl 0.77015542463919 0.50000000000000 0.50000000000000 35.453 > 2 9 Cl 0.22984457536081 0.50000000000000 0.50000000000000 35.453 > 3 10 Cl 0.00000000000000 0.50000000000000 0.27015542463919 35.453 > 4 11 Cl 0.50000000000000 0.77015542463919 0.50000000000000 35.453 > 5 12 Cl 0.50000000000000 0.22984457536081 0.50000000000000 35.453 > 6 13 Cl 0.00000000000000 0.00000000000000 0.22984457536081 35.453 > 1 14 Cl 0.27015542463919 0.00000000000000 0.50000000000000 35.453 > 2 15 Cl 0.72984457536081 0.00000000000000 0.50000000000000 35.453 > 3 16 Cl 0.50000000000000 0.00000000000000 0.27015542463919 35.453 > 4 17 Cl 0.00000000000000 0.27015542463919 0.50000000000000 35.453 > 5 18 Cl 0.00000000000000 0.72984457536081 0.50000000000000 35.453 > 6 19 Cl 0.00000000000000 0.50000000000000 0.72984457536081 35.453 > 1 20 Cl 0.27015542463919 0.50000000000000 0.00000000000000 35.453 > 2 21 Cl 0.72984457536081 0.50000000000000 0.00000000000000 35.453 > 3 22 Cl 0.50000000000000 0.50000000000000 0.77015542463919 35.453 > 4 23 Cl 0.00000000000000 0.77015542463919 0.00000000000000 35.453 > 5 24 Cl 0.00000000000000 0.22984457536081 0.00000000000000 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 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 29 30 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 30 31 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 29 32 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 30 33 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 29 34 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 30 35 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 29 36 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3282493 0.0000000 0.0000000 0.0000000 3.3282493 0.0000000 0.0000000 0.0000000 3.3282493 -------------------------- Born effective charges -------------------------- 1 Cl -0.7436534 0.0000000 0.0000000 0.0000000 -0.7436534 0.0000000 0.0000000 0.0000000 -1.9417793 2 Cl -1.9417793 0.0000000 0.0000000 0.0000000 -0.7436534 0.0000000 0.0000000 0.0000000 -0.7436534 3 Cl -1.9417793 0.0000000 0.0000000 0.0000000 -0.7436534 0.0000000 0.0000000 0.0000000 -0.7436534 4 Cl -0.7436534 0.0000000 0.0000000 0.0000000 -0.7436534 0.0000000 0.0000000 0.0000000 -1.9417793 5 Cl -0.7436534 0.0000000 0.0000000 0.0000000 -1.9417793 0.0000000 0.0000000 0.0000000 -0.7436534 6 Cl -0.7436534 0.0000000 0.0000000 0.0000000 -1.9417793 0.0000000 0.0000000 0.0000000 -0.7436534 7 Ti 4.1651485 0.0000000 0.0000000 0.0000000 4.1651485 0.0000000 0.0000000 0.0000000 4.1651485 8 Cs 1.3465119 0.0000000 0.0000000 0.0000000 1.3465119 0.0000000 0.0000000 0.0000000 1.3465119 9 Cs 1.3465119 0.0000000 0.0000000 0.0000000 1.3465119 0.0000000 0.0000000 0.0000000 1.3465119 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000201 (yxz) -0.00000201 (yxz) -0.00000201 (yzx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.65, Number of G-points: 307, Lambda: 0.12 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 0.00e+00 0.00e+00 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 1.424 ( 0.000 0.000 0.000) 0.000 1.424 ( 0.000 0.000 0.000) 0.000 1.424 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 3.136 ( 0.000 0.000 0.000) 0.000 3.136 ( 0.000 0.000 0.000) 0.000 3.136 ( 0.000 0.000 0.000) 0.000 5.239 ( 0.000 0.000 0.000) 0.000 5.239 ( 0.000 0.000 0.000) 0.000 5.239 ( 0.000 0.000 0.000) 0.000 5.298 ( 0.000 0.000 0.000) 0.000 5.298 ( 0.000 0.000 0.000) 0.000 5.298 ( 0.000 0.000 0.000) 0.000 6.931 ( 0.000 0.000 0.000) 0.000 6.931 ( 0.000 0.000 0.000) 0.000 9.408 ( 0.000 0.000 0.000) 0.000 9.767 ( 0.000 0.000 0.000) 0.000 9.767 ( 0.000 0.000 0.000) 0.000 9.767 ( 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 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.298 ( -8.775 8.775 8.775) 15.199 0.298 ( -8.775 8.775 8.775) 15.199 0.399 ( -12.111 12.111 12.111) 20.977 1.416 ( 0.569 -0.569 -0.569) 0.986 1.416 ( 0.569 -0.569 -0.569) 0.986 1.422 ( 0.122 -0.122 -0.122) 0.211 1.789 ( -1.301 1.301 1.301) 2.254 1.789 ( -1.301 1.301 1.301) 2.254 1.794 ( -1.472 1.472 1.472) 2.550 1.927 ( -1.282 1.282 1.282) 2.220 1.927 ( -1.282 1.282 1.282) 2.220 2.296 ( 1.852 -1.852 -1.852) 3.207 3.136 ( -0.017 0.017 0.017) 0.030 3.149 ( -0.764 0.764 0.764) 1.323 3.149 ( -0.764 0.764 0.764) 1.323 5.235 ( 0.262 -0.262 -0.262) 0.454 5.235 ( 0.262 -0.262 -0.262) 0.454 5.248 ( -0.529 0.529 0.529) 0.916 5.288 ( 0.552 -0.552 -0.552) 0.956 5.288 ( 0.552 -0.552 -0.552) 0.956 5.482 ( 0.101 -0.101 -0.101) 0.175 6.934 ( -0.194 0.194 0.194) 0.337 6.934 ( -0.194 0.194 0.194) 0.337 9.403 ( 0.333 -0.333 -0.333) 0.577 9.757 ( 0.581 -0.581 -0.581) 1.006 9.757 ( 0.581 -0.581 -0.581) 1.006 11.157 ( 1.501 -1.501 -1.501) 2.599 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( -7.395 7.395 7.395) 12.809 0.565 ( -7.395 7.395 7.395) 12.809 0.790 ( -11.739 11.739 11.739) 20.332 1.385 ( 1.291 -1.291 -1.291) 2.236 1.385 ( 1.291 -1.291 -1.291) 2.236 1.417 ( 0.169 -0.169 -0.169) 0.293 1.853 ( -2.460 2.460 2.460) 4.260 1.853 ( -2.460 2.460 2.460) 4.260 1.857 ( -2.219 2.219 2.219) 3.844 1.978 ( -1.617 1.617 1.617) 2.801 1.978 ( -1.617 1.617 1.617) 2.801 2.203 ( 3.877 -3.877 -3.877) 6.715 3.137 ( -0.002 0.002 0.002) 0.004 3.182 ( -1.150 1.150 1.150) 1.991 3.182 ( -1.150 1.150 1.150) 1.991 5.222 ( 0.467 -0.467 -0.467) 0.809 5.222 ( 0.467 -0.467 -0.467) 0.809 5.266 ( 0.767 -0.767 -0.767) 1.328 5.266 ( 0.767 -0.767 -0.767) 1.328 5.272 ( -0.946 0.946 0.946) 1.638 5.477 ( 0.240 -0.240 -0.240) 0.415 6.943 ( -0.310 0.310 0.310) 0.536 6.943 ( -0.310 0.310 0.310) 0.536 9.388 ( 0.536 -0.536 -0.536) 0.929 9.732 ( 0.910 -0.910 -0.910) 1.576 9.732 ( 0.910 -0.910 -0.910) 1.576 11.092 ( 2.304 -2.304 -2.304) 3.990 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( -5.318 5.318 5.318) 9.212 0.775 ( -5.318 5.318 5.318) 9.212 1.162 ( -10.873 10.873 10.873) 18.833 1.335 ( 1.649 -1.649 -1.649) 2.857 1.335 ( 1.649 -1.649 -1.649) 2.857 1.413 ( 0.028 -0.028 -0.028) 0.048 1.928 ( -1.924 1.924 1.924) 3.333 1.938 ( -2.508 2.508 2.508) 4.343 1.938 ( -2.508 2.508 2.508) 4.343 2.023 ( -1.064 1.064 1.064) 1.843 2.023 ( -1.064 1.064 1.064) 1.843 2.041 ( 6.022 -6.022 -6.022) 10.431 3.136 ( 0.025 -0.025 -0.025) 0.043 3.218 ( -0.988 0.988 0.988) 1.711 3.218 ( -0.988 0.988 0.988) 1.711 5.208 ( 0.338 -0.338 -0.338) 0.586 5.208 ( 0.338 -0.338 -0.338) 0.586 5.241 ( 0.728 -0.728 -0.728) 1.261 5.241 ( 0.728 -0.728 -0.728) 1.261 5.306 ( -1.054 1.054 1.054) 1.825 5.466 ( 0.381 -0.381 -0.381) 0.660 6.953 ( -0.283 0.283 0.283) 0.491 6.953 ( -0.283 0.283 0.283) 0.491 9.370 ( 0.498 -0.498 -0.498) 0.863 9.702 ( 0.820 -0.820 -0.820) 1.421 9.702 ( 0.820 -0.820 -0.820) 1.421 11.018 ( 2.030 -2.030 -2.030) 3.517 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -2.171 2.171 2.171) 3.760 0.902 ( -2.171 2.171 2.171) 3.760 1.288 ( 0.953 -0.953 -0.953) 1.650 1.288 ( 0.953 -0.953 -0.953) 1.650 1.397 ( -0.537 0.537 0.537) 0.931 1.514 ( -8.969 8.969 8.969) 15.535 1.811 ( 7.863 -7.863 -7.863) 13.619 1.973 ( -0.755 0.755 0.755) 1.307 2.004 ( -1.345 1.345 1.345) 2.330 2.004 ( -1.345 1.345 1.345) 2.330 2.042 ( -0.050 0.050 0.050) 0.087 2.042 ( -0.050 0.050 0.050) 0.087 3.135 ( 0.018 -0.018 -0.018) 0.031 3.241 ( -0.384 0.384 0.384) 0.664 3.241 ( -0.384 0.384 0.384) 0.664 5.203 ( -0.039 0.039 0.039) 0.067 5.203 ( -0.039 0.039 0.039) 0.067 5.220 ( 0.454 -0.454 -0.454) 0.786 5.220 ( 0.454 -0.454 -0.454) 0.786 5.335 ( -0.536 0.536 0.536) 0.928 5.455 ( 0.257 -0.257 -0.257) 0.445 6.959 ( -0.115 0.115 0.115) 0.199 6.959 ( -0.115 0.115 0.115) 0.199 9.358 ( 0.204 -0.204 -0.204) 0.353 9.682 ( 0.329 -0.329 -0.329) 0.570 9.682 ( 0.329 -0.329 -0.329) 0.570 10.970 ( 0.803 -0.803 -0.803) 1.391 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.285 ( 0.000 -0.000 12.968) 12.968 0.285 ( 0.000 -0.000 12.968) 12.968 0.535 ( 0.000 -0.000 23.753) 23.753 1.415 ( -0.000 0.000 -0.923) 0.923 1.415 ( -0.000 0.000 -0.932) 0.932 1.415 ( -0.000 0.000 -0.854) 0.854 1.777 ( 0.000 -0.000 0.713) 0.713 1.802 ( 0.000 -0.000 2.482) 2.482 1.802 ( 0.000 -0.000 2.482) 2.482 1.918 ( 0.000 -0.000 1.566) 1.566 1.918 ( 0.000 -0.000 1.566) 1.566 2.312 ( -0.000 0.000 -1.385) 1.385 3.146 ( 0.000 -0.000 0.876) 0.876 3.146 ( 0.000 -0.000 0.876) 0.876 3.152 ( 0.000 -0.000 1.416) 1.416 5.229 ( -0.000 0.000 -0.857) 0.857 5.229 ( -0.000 0.000 -0.857) 0.857 5.248 ( 0.000 -0.000 0.796) 0.796 5.299 ( 0.000 -0.000 0.031) 0.031 5.299 ( 0.000 -0.000 0.031) 0.031 5.480 ( -0.000 0.000 -0.384) 0.384 6.933 ( 0.000 -0.000 0.163) 0.163 6.974 ( 0.000 -0.000 4.040) 4.040 9.401 ( -0.000 0.000 -0.614) 0.614 9.768 ( 0.000 -0.000 0.094) 0.094 9.768 ( 0.000 -0.000 0.094) 0.094 11.097 ( -0.000 0.000 -7.710) 7.710 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( -5.263 5.263 10.357) 12.754 0.520 ( -7.200 7.200 10.503) 14.629 0.815 ( -2.961 2.961 20.656) 21.076 1.392 ( 0.813 -0.813 -1.685) 2.039 1.393 ( 0.883 -0.883 -1.497) 1.949 1.409 ( -0.486 0.486 -1.052) 1.256 1.814 ( -2.395 2.395 1.026) 3.539 1.842 ( -1.265 1.265 2.155) 2.801 1.843 ( -1.424 1.424 2.047) 2.872 1.953 ( -0.717 0.717 2.909) 3.080 1.969 ( -1.902 1.902 2.253) 3.508 2.256 ( 3.111 -3.111 -2.084) 4.869 3.148 ( 0.493 -0.493 1.041) 1.253 3.166 ( -0.800 0.800 1.131) 1.600 3.183 ( -0.802 0.802 1.872) 2.189 5.217 ( 0.126 -0.126 -1.049) 1.064 5.224 ( -0.515 0.515 -1.466) 1.637 5.247 ( 0.969 -0.969 0.526) 1.468 5.290 ( 0.776 -0.776 0.024) 1.098 5.293 ( 0.295 -0.295 0.937) 1.025 5.475 ( 0.005 -0.005 -0.639) 0.639 6.937 ( -0.245 0.245 0.217) 0.409 7.001 ( 2.092 -2.092 5.740) 6.458 9.390 ( 0.302 -0.302 -0.758) 0.870 9.752 ( 1.345 -1.345 0.528) 1.974 9.759 ( 0.924 -0.924 0.124) 1.312 11.019 ( -1.644 1.644 -10.547) 10.800 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( -5.286 5.286 7.635) 10.686 0.771 ( -5.251 5.251 9.243) 11.857 1.108 ( -5.812 5.812 15.054) 17.152 1.347 ( 1.283 -1.283 -2.143) 2.807 1.347 ( 1.332 -1.332 -1.979) 2.732 1.414 ( -0.493 0.493 0.082) 0.702 1.874 ( -2.836 2.836 -1.388) 4.245 1.895 ( -1.980 1.980 0.275) 2.814 1.921 ( -3.005 3.005 3.322) 5.395 2.001 ( -0.390 0.390 3.308) 3.353 2.014 ( -0.037 0.037 -0.459) 0.462 2.149 ( 4.342 -4.342 -0.336) 6.150 3.148 ( 0.539 -0.539 1.036) 1.286 3.200 ( -1.102 1.102 1.076) 1.894 3.220 ( -0.687 0.687 1.669) 1.931 5.203 ( 0.084 -0.084 -0.868) 0.876 5.213 ( -0.241 0.241 -2.073) 2.101 5.226 ( 0.982 -0.982 0.378) 1.440 5.268 ( 1.198 -1.198 -0.038) 1.695 5.312 ( -0.415 0.415 1.828) 1.920 5.465 ( 0.119 -0.119 -0.890) 0.906 6.947 ( -0.359 0.359 0.218) 0.552 7.014 ( 2.592 -2.592 6.097) 7.114 9.373 ( 0.414 -0.414 -0.716) 0.925 9.732 ( 1.559 -1.559 1.835) 2.868 9.733 ( 1.444 -1.444 0.111) 2.045 10.938 ( -2.116 2.116 -11.443) 11.828 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( -3.263 3.263 5.235) 6.979 0.935 ( -1.182 1.182 7.410) 7.596 1.262 ( 0.320 -0.320 -2.718) 2.755 1.297 ( 1.078 -1.078 -1.808) 2.366 1.420 ( -4.521 4.521 2.694) 6.938 1.439 ( -2.704 2.704 9.244) 10.004 1.863 ( 4.262 -4.262 -7.718) 9.793 1.910 ( -2.761 2.761 -3.201) 5.049 1.964 ( -0.176 0.176 -0.380) 0.454 2.022 ( -2.172 2.172 3.686) 4.798 2.032 ( 0.440 -0.440 2.310) 2.393 2.111 ( 1.882 -1.882 2.976) 3.993 3.147 ( 0.552 -0.552 1.031) 1.293 3.232 ( -0.791 0.791 0.788) 1.368 3.244 ( -0.196 0.196 0.770) 0.818 5.197 ( -0.176 0.176 -0.400) 0.471 5.199 ( -0.440 0.440 -1.564) 1.684 5.213 ( 0.555 -0.555 0.281) 0.834 5.240 ( 1.166 -1.166 -0.155) 1.656 5.342 ( -0.300 0.300 1.785) 1.835 5.451 ( 0.092 -0.092 -1.003) 1.012 6.956 ( -0.272 0.272 0.141) 0.410 7.020 ( 2.733 -2.733 5.562) 6.773 9.359 ( 0.244 -0.244 -0.440) 0.559 9.703 ( 1.289 -1.289 0.091) 1.826 9.726 ( 1.761 -1.761 3.868) 4.600 10.873 ( -3.381 3.381 -10.879) 11.883 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 0.903 -0.903 2.153) 2.504 0.965 ( 3.787 -3.787 2.706) 6.000 1.240 ( -1.682 1.682 -2.238) 3.266 1.276 ( -0.540 0.540 -0.191) 0.787 1.438 ( 0.888 -0.888 2.282) 2.605 1.606 ( 6.825 -6.825 -6.906) 11.868 1.722 ( -6.245 6.245 6.118) 10.744 1.923 ( -1.892 1.892 -3.825) 4.668 1.975 ( -1.419 1.419 -2.072) 2.885 2.022 ( 1.798 -1.798 0.593) 2.611 2.085 ( 2.841 -2.841 1.333) 4.234 2.090 ( -0.271 0.271 3.189) 3.212 3.147 ( 0.520 -0.520 1.024) 1.260 3.243 ( 0.395 -0.395 -0.389) 0.680 3.248 ( 0.000 -0.000 0.402) 0.402 5.196 ( -0.472 0.472 -0.960) 1.169 5.202 ( -0.387 0.387 -0.014) 0.548 5.213 ( -0.244 0.244 0.476) 0.588 5.218 ( 0.549 -0.549 -0.146) 0.791 5.354 ( 0.711 -0.711 0.969) 1.396 5.446 ( -0.440 0.440 -0.467) 0.778 6.960 ( -0.033 0.033 0.019) 0.050 7.015 ( 2.685 -2.685 4.435) 5.839 9.355 ( -0.121 0.121 -0.028) 0.173 9.683 ( 0.529 -0.529 0.081) 0.753 9.738 ( 1.926 -1.926 5.488) 6.126 10.856 ( -5.108 5.108 -9.004) 11.544 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 6.796 -6.796 -2.132) 9.844 0.881 ( 5.208 -5.208 -0.435) 7.378 1.261 ( 1.730 -1.730 -2.754) 3.683 1.312 ( -1.859 1.859 1.106) 2.852 1.336 ( 6.107 -6.107 -5.079) 10.019 1.437 ( 1.327 -1.327 2.013) 2.753 1.907 ( -3.910 3.910 -0.958) 5.612 1.909 ( -0.364 0.364 -3.221) 3.262 1.969 ( 2.773 -2.773 -0.851) 4.013 2.007 ( -2.973 2.973 2.624) 4.956 2.018 ( 2.933 -2.933 -0.329) 4.161 2.101 ( 1.924 -1.924 2.186) 3.490 3.147 ( 0.472 -0.472 0.965) 1.173 3.220 ( 0.838 -0.838 -1.252) 1.724 3.240 ( 0.930 -0.930 0.040) 1.316 5.201 ( -0.478 0.478 -0.009) 0.676 5.208 ( -0.187 0.187 0.274) 0.380 5.219 ( -0.667 0.667 -0.146) 0.955 5.229 ( -0.820 0.820 -0.021) 1.159 5.336 ( 1.401 -1.401 0.515) 2.047 5.457 ( -0.652 0.652 0.060) 0.924 6.958 ( 0.229 -0.229 -0.069) 0.330 7.000 ( 2.396 -2.396 3.058) 4.564 9.363 ( -0.473 0.473 0.261) 0.718 9.683 ( -0.454 0.454 0.061) 0.645 9.758 ( 1.802 -1.802 5.492) 6.054 10.899 ( -6.261 6.261 -6.143) 10.776 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 8.504 -8.504 -4.245) 12.754 0.723 ( 8.218 -8.218 -1.169) 11.681 0.984 ( 12.576 -12.576 -4.391) 18.318 1.351 ( -2.493 2.493 0.024) 3.526 1.364 ( -1.722 1.722 0.806) 2.565 1.428 ( 0.876 -0.876 0.777) 1.463 1.872 ( 1.166 -1.166 -1.694) 2.364 1.892 ( 3.032 -3.032 -1.115) 4.431 1.892 ( 1.971 -1.971 -2.127) 3.506 1.942 ( 1.346 -1.346 -1.919) 2.703 2.058 ( 3.339 -3.339 0.956) 4.817 2.154 ( -4.767 4.767 2.984) 7.373 3.147 ( 0.439 -0.439 0.822) 1.030 3.185 ( 0.982 -0.982 -1.372) 1.952 3.211 ( 1.558 -1.558 -0.138) 2.207 5.216 ( -0.541 0.541 0.689) 1.029 5.221 ( -0.478 0.478 0.558) 0.877 5.236 ( -1.109 1.109 -0.356) 1.608 5.241 ( -0.648 0.648 -1.044) 1.390 5.315 ( 1.171 -1.171 0.996) 1.932 5.471 ( -0.456 0.456 0.069) 0.648 6.950 ( 0.390 -0.390 -0.069) 0.556 6.979 ( 1.862 -1.862 1.655) 3.110 9.379 ( -0.642 0.642 0.253) 0.942 9.703 ( -1.186 1.186 0.021) 1.678 9.775 ( 1.285 -1.285 3.471) 3.918 10.986 ( -6.032 6.032 -2.966) 9.031 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 9.487 -9.487 0.000) 13.417 0.509 ( 10.479 -10.479 0.000) 14.819 0.664 ( 14.317 -14.317 0.000) 20.247 1.398 ( -1.613 1.613 -0.000) 2.281 1.400 ( -1.144 1.144 -0.000) 1.618 1.420 ( 0.143 -0.143 0.000) 0.202 1.821 ( 2.675 -2.675 0.000) 3.782 1.824 ( 2.417 -2.417 0.000) 3.417 1.828 ( 1.938 -1.938 0.000) 2.741 1.915 ( 0.275 -0.275 0.000) 0.389 1.987 ( 3.368 -3.368 0.000) 4.762 2.258 ( -3.179 3.179 -0.000) 4.496 3.144 ( 0.356 -0.356 0.000) 0.504 3.155 ( 0.813 -0.813 0.000) 1.149 3.175 ( 1.562 -1.562 0.000) 2.209 5.233 ( -0.281 0.281 -0.000) 0.398 5.236 ( -0.355 0.355 -0.000) 0.502 5.236 ( -0.141 0.141 -0.000) 0.200 5.262 ( -1.374 1.374 -0.000) 1.943 5.305 ( 0.491 -0.491 0.000) 0.694 5.479 ( -0.256 0.256 -0.000) 0.362 6.941 ( 0.395 -0.395 0.000) 0.559 6.955 ( 1.178 -1.178 0.000) 1.666 9.394 ( -0.580 0.580 -0.000) 0.820 9.732 ( -1.350 1.350 -0.000) 1.909 9.774 ( 0.556 -0.556 0.000) 0.787 11.086 ( -4.377 4.377 -0.000) 6.190 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 0.000 -0.000 12.224) 12.224 0.561 ( 0.000 -0.000 12.224) 12.224 1.022 ( 0.000 -0.000 20.658) 20.658 1.379 ( -0.000 0.000 -2.407) 2.407 1.379 ( -0.000 0.000 -2.407) 2.407 1.389 ( -0.000 0.000 -1.504) 1.504 1.797 ( 0.000 -0.000 1.080) 1.080 1.839 ( 0.000 -0.000 0.548) 0.548 1.839 ( 0.000 -0.000 0.548) 0.548 1.994 ( 0.000 -0.000 5.192) 5.192 1.994 ( 0.000 -0.000 5.192) 5.192 2.260 ( -0.000 0.000 -3.538) 3.538 3.172 ( 0.000 -0.000 1.459) 1.459 3.172 ( 0.000 -0.000 1.459) 1.459 3.192 ( 0.000 -0.000 2.139) 2.139 5.206 ( -0.000 0.000 -1.177) 1.177 5.206 ( -0.000 0.000 -1.177) 1.177 5.271 ( 0.000 -0.000 1.265) 1.265 5.298 ( -0.000 0.000 -0.071) 0.071 5.298 ( -0.000 0.000 -0.071) 0.071 5.465 ( -0.000 0.000 -1.009) 1.009 6.937 ( 0.000 -0.000 0.250) 0.250 7.112 ( 0.000 -0.000 8.628) 8.628 9.385 ( -0.000 0.000 -0.793) 0.793 9.771 ( 0.000 -0.000 0.201) 0.201 9.771 ( 0.000 -0.000 0.201) 0.201 10.858 ( -0.000 0.000 -13.694) 13.694 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( -2.526 2.526 10.519) 11.109 0.754 ( -5.075 5.075 10.539) 12.751 1.228 ( 0.123 -0.123 15.649) 15.650 1.341 ( 0.670 -0.670 -3.050) 3.193 1.350 ( 0.955 -0.955 -2.259) 2.632 1.386 ( -1.863 1.863 -0.058) 2.636 1.814 ( -0.902 0.902 -0.983) 1.610 1.854 ( -1.135 1.135 -0.719) 1.759 1.882 ( -3.065 3.065 1.779) 4.686 2.043 ( 0.968 -0.968 3.584) 3.836 2.051 ( 0.238 -0.238 5.185) 5.196 2.196 ( 1.560 -1.560 -3.202) 3.889 3.178 ( 0.728 -0.728 1.596) 1.899 3.195 ( -0.604 0.604 1.437) 1.672 3.225 ( -0.587 0.587 1.829) 2.008 5.193 ( 0.024 -0.024 -1.297) 1.298 5.193 ( -0.025 0.025 -1.020) 1.021 5.260 ( 1.457 -1.457 0.529) 2.128 5.289 ( 0.751 -0.751 -0.125) 1.069 5.315 ( -0.857 0.857 1.043) 1.599 5.453 ( -0.045 0.045 -1.288) 1.290 6.943 ( -0.232 0.232 0.240) 0.406 7.176 ( 3.327 -3.327 9.975) 11.029 9.373 ( 0.276 -0.276 -0.697) 0.799 9.762 ( 0.972 -0.972 0.211) 1.391 9.775 ( 0.093 -0.093 1.567) 1.572 10.726 ( -2.375 2.375 -15.521) 15.880 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( -2.549 2.549 8.073) 8.842 0.967 ( -4.069 4.069 8.451) 10.224 1.285 ( 2.939 -2.939 -1.003) 4.276 1.291 ( 0.682 -0.682 -3.046) 3.196 1.345 ( -3.449 3.449 0.826) 4.947 1.492 ( -1.995 1.995 9.869) 10.265 1.822 ( -1.826 1.826 -2.751) 3.774 1.846 ( 0.705 -0.705 -3.634) 3.768 1.988 ( -3.890 3.890 2.564) 6.069 1.991 ( 3.262 -3.262 -2.207) 5.113 2.087 ( 1.086 -1.086 3.731) 4.035 2.168 ( 0.736 -0.736 1.517) 1.840 3.178 ( 0.834 -0.834 1.591) 1.980 3.225 ( -0.776 0.776 1.117) 1.567 3.249 ( -0.165 0.165 0.906) 0.936 5.178 ( -0.033 0.033 -1.184) 1.185 5.187 ( -0.233 0.233 -0.598) 0.683 5.236 ( 1.097 -1.097 0.466) 1.619 5.265 ( 1.214 -1.214 -0.182) 1.727 5.349 ( -0.840 0.840 1.485) 1.901 5.438 ( 0.013 -0.013 -1.447) 1.447 6.951 ( -0.312 0.312 0.173) 0.474 7.189 ( 4.939 -4.939 9.052) 11.433 9.360 ( 0.286 -0.286 -0.436) 0.594 9.736 ( 1.508 -1.508 0.169) 2.139 9.810 ( 0.282 -0.282 5.373) 5.388 10.624 ( -4.443 4.443 -16.454) 17.613 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( -0.241 0.241 4.868) 4.880 1.087 ( 1.232 -1.232 6.062) 6.307 1.204 ( 1.768 -1.768 -2.146) 3.295 1.256 ( -0.389 0.389 -1.855) 1.935 1.430 ( -3.431 3.431 -0.251) 4.859 1.638 ( -0.798 0.798 4.198) 4.347 1.730 ( 3.371 -3.371 -1.161) 4.907 1.835 ( -2.305 2.305 -3.025) 4.446 1.929 ( -0.139 0.139 -2.952) 2.959 2.081 ( 2.159 -2.159 1.775) 3.532 2.088 ( -2.577 2.577 2.172) 4.242 2.156 ( 2.084 -2.084 1.289) 3.217 3.177 ( 0.841 -0.841 1.473) 1.894 3.249 ( -0.436 0.436 0.660) 0.903 3.250 ( 0.446 -0.446 -0.208) 0.664 5.172 ( -0.488 0.488 -0.832) 1.082 5.191 ( -0.481 0.481 -0.180) 0.703 5.224 ( 0.524 -0.524 0.510) 0.900 5.236 ( 1.161 -1.161 -0.175) 1.651 5.376 ( 0.047 -0.047 1.180) 1.182 5.426 ( -0.475 0.475 -1.103) 1.291 6.958 ( -0.195 0.195 0.071) 0.285 7.162 ( 5.086 -5.086 6.271) 9.542 9.353 ( 0.038 -0.038 -0.078) 0.095 9.706 ( 1.334 -1.334 0.113) 1.889 9.865 ( 2.093 -2.093 8.541) 9.039 10.578 ( -7.523 7.523 -14.894) 18.303 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 3.543 -3.543 1.079) 5.125 1.005 ( 7.740 -7.740 0.799) 10.976 1.220 ( -2.586 2.586 0.375) 3.676 1.277 ( -2.029 2.029 0.141) 2.873 1.436 ( 4.904 -4.904 -3.301) 7.680 1.504 ( 3.904 -3.904 -0.126) 5.523 1.834 ( -3.408 3.408 2.948) 5.650 1.854 ( -1.838 1.838 -1.902) 3.221 1.931 ( -3.514 3.514 -1.426) 5.170 2.032 ( 3.128 -3.128 0.270) 4.432 2.101 ( 3.637 -3.637 0.266) 5.150 2.139 ( -0.273 0.273 1.193) 1.254 3.173 ( 0.770 -0.770 1.105) 1.551 3.228 ( 0.917 -0.917 -0.818) 1.534 3.256 ( 0.308 -0.308 0.226) 0.491 5.181 ( -0.892 0.892 -0.389) 1.320 5.202 ( -0.574 0.574 0.021) 0.812 5.215 ( 0.499 -0.499 -0.083) 0.711 5.223 ( -0.005 0.005 0.320) 0.320 5.367 ( 1.071 -1.071 0.226) 1.531 5.439 ( -0.990 0.990 -0.088) 1.403 6.961 ( 0.039 -0.039 -0.002) 0.055 7.109 ( 4.284 -4.284 2.916) 6.724 9.357 ( -0.293 0.293 0.101) 0.427 9.685 ( 0.552 -0.552 0.055) 0.783 9.884 ( 3.592 -3.592 5.948) 7.823 10.641 ( -9.595 9.595 -8.040) 15.773 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 9.105 -9.105 0.000) 12.876 0.878 ( 6.212 -6.212 0.000) 8.785 1.216 ( 10.683 -10.683 0.000) 15.108 1.288 ( -3.019 3.019 -0.000) 4.269 1.327 ( -2.124 2.124 -0.000) 3.004 1.464 ( 1.793 -1.793 0.000) 2.536 1.870 ( -0.463 0.463 -0.000) 0.654 1.877 ( -0.951 0.951 -0.000) 1.345 1.959 ( 3.470 -3.470 0.000) 4.908 2.013 ( 4.319 -4.319 0.000) 6.108 2.051 ( -5.979 5.979 -0.000) 8.456 2.125 ( 2.036 -2.036 0.000) 2.879 3.165 ( 0.618 -0.618 0.000) 0.874 3.199 ( 1.108 -1.108 0.000) 1.566 3.241 ( 1.112 -1.112 0.000) 1.573 5.201 ( -1.076 1.076 -0.000) 1.521 5.214 ( -0.444 0.444 -0.000) 0.628 5.215 ( -0.539 0.539 -0.000) 0.763 5.227 ( -0.199 0.199 -0.000) 0.281 5.344 ( 1.142 -1.142 0.000) 1.616 5.458 ( -0.723 0.723 -0.000) 1.023 6.957 ( 0.263 -0.263 0.000) 0.372 7.044 ( 3.057 -3.057 0.000) 4.323 9.367 ( -0.551 0.551 -0.000) 0.779 9.684 ( -0.438 0.438 -0.000) 0.620 9.843 ( 2.861 -2.861 0.000) 4.046 10.802 ( -8.614 8.614 -0.000) 12.182 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 0.000 -0.000 10.637) 10.637 0.812 ( 0.000 -0.000 10.637) 10.637 1.308 ( -0.000 0.000 -4.204) 4.204 1.308 ( -0.000 0.000 -4.204) 4.204 1.354 ( -0.000 0.000 -1.548) 1.548 1.429 ( 0.000 -0.000 16.559) 16.559 1.820 ( 0.000 -0.000 0.938) 0.938 1.838 ( -0.000 0.000 -0.344) 0.344 1.838 ( -0.000 0.000 -0.344) 0.344 2.111 ( 0.000 -0.000 4.906) 4.906 2.111 ( 0.000 -0.000 4.906) 4.906 2.153 ( -0.000 0.000 -6.333) 6.333 3.205 ( 0.000 -0.000 1.415) 1.415 3.205 ( 0.000 -0.000 1.415) 1.415 3.238 ( 0.000 -0.000 1.852) 1.852 5.182 ( -0.000 0.000 -0.931) 0.931 5.182 ( -0.000 0.000 -0.931) 0.931 5.296 ( -0.000 0.000 -0.150) 0.150 5.296 ( -0.000 0.000 -0.150) 0.150 5.299 ( 0.000 -0.000 1.159) 1.159 5.438 ( -0.000 0.000 -1.355) 1.355 6.943 ( 0.000 -0.000 0.219) 0.219 7.336 ( 0.000 -0.000 11.077) 11.077 9.370 ( -0.000 0.000 -0.545) 0.545 9.776 ( 0.000 -0.000 0.235) 0.235 9.776 ( 0.000 -0.000 0.235) 0.235 10.533 ( -0.000 0.000 -14.930) 14.930 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -1.131 1.131 9.017) 9.158 0.969 ( -3.745 3.745 9.021) 10.461 1.256 ( 0.052 -0.052 -4.742) 4.743 1.264 ( -0.953 0.953 -4.403) 4.605 1.333 ( 0.773 -0.773 -1.050) 1.516 1.597 ( -0.064 0.064 13.309) 13.309 1.788 ( 0.852 -0.852 -1.083) 1.620 1.832 ( 0.305 -0.305 -1.000) 1.089 1.915 ( -4.373 4.373 1.164) 6.293 2.029 ( 3.380 -3.380 -5.725) 7.458 2.149 ( 0.827 -0.827 3.387) 3.583 2.178 ( -0.987 0.987 1.850) 2.318 3.211 ( 0.592 -0.592 1.287) 1.535 3.224 ( -0.452 0.452 1.038) 1.219 3.257 ( -0.062 0.062 1.025) 1.029 5.170 ( 0.197 -0.197 -0.701) 0.754 5.175 ( -0.196 0.196 -0.590) 0.652 5.268 ( 1.397 -1.397 0.240) 1.991 5.285 ( 0.766 -0.766 -0.146) 1.093 5.336 ( -1.396 1.396 0.778) 2.122 5.424 ( 0.030 -0.030 -1.222) 1.223 6.947 ( -0.210 0.210 0.153) 0.334 7.400 ( 4.338 -4.338 9.189) 11.048 9.362 ( 0.229 -0.229 -0.327) 0.460 9.767 ( 1.008 -1.008 0.179) 1.437 9.822 ( -3.302 3.302 2.757) 5.423 10.388 ( -0.828 0.828 -14.100) 14.149 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -0.389 0.389 5.797) 5.823 1.120 ( -1.873 1.873 4.694) 5.390 1.213 ( -0.798 0.798 -3.719) 3.887 1.266 ( 1.147 -1.147 0.242) 1.640 1.310 ( -3.640 3.640 -2.853) 5.886 1.709 ( 1.427 -1.427 7.219) 7.496 1.774 ( -0.861 0.861 -1.291) 1.775 1.789 ( 2.296 -2.296 0.096) 3.249 1.902 ( 1.655 -1.655 -5.798) 6.253 2.027 ( -4.378 4.378 0.949) 6.264 2.146 ( 1.896 -1.896 1.456) 3.051 2.198 ( 0.603 -0.603 0.880) 1.225 3.209 ( 0.753 -0.753 0.973) 1.442 3.244 ( -0.586 0.586 0.492) 0.964 3.258 ( 0.441 -0.441 0.048) 0.626 5.161 ( 0.039 -0.039 -0.379) 0.383 5.178 ( -0.448 0.448 -0.204) 0.666 5.244 ( 0.982 -0.982 0.243) 1.410 5.261 ( 1.234 -1.234 -0.099) 1.748 5.375 ( -1.295 1.295 0.841) 2.015 5.409 ( 0.186 -0.186 -1.026) 1.059 6.954 ( -0.272 0.272 0.064) 0.391 7.354 ( 6.432 -6.432 4.692) 10.235 9.355 ( 0.163 -0.163 -0.078) 0.243 9.739 ( 1.543 -1.543 0.086) 2.184 9.976 ( -3.169 3.169 10.155) 11.100 10.264 ( -3.522 3.522 -15.457) 16.239 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 1.964 -1.964 0.000) 2.778 1.164 ( 3.067 -3.067 0.000) 4.337 1.179 ( 1.490 -1.490 0.000) 2.107 1.229 ( -2.139 2.139 -0.000) 3.024 1.419 ( -4.396 4.396 -0.000) 6.217 1.621 ( 6.358 -6.358 0.000) 8.992 1.799 ( -2.026 2.026 -0.000) 2.866 1.826 ( -0.748 0.748 -0.000) 1.058 1.845 ( -1.615 1.615 -0.000) 2.283 2.101 ( 2.788 -2.788 0.000) 3.942 2.112 ( -2.728 2.728 -0.000) 3.857 2.170 ( 2.331 -2.331 0.000) 3.297 3.198 ( 0.820 -0.820 0.000) 1.160 3.243 ( 0.834 -0.834 0.000) 1.179 3.257 ( -0.304 0.304 -0.000) 0.430 5.163 ( -0.458 0.458 -0.000) 0.648 5.189 ( -0.593 0.593 -0.000) 0.839 5.230 ( 0.466 -0.466 0.000) 0.660 5.234 ( 1.153 -1.153 0.000) 1.631 5.389 ( 0.795 -0.795 0.000) 1.125 5.412 ( -1.368 1.368 -0.000) 1.934 6.959 ( -0.163 0.163 -0.000) 0.230 7.240 ( 5.983 -5.983 0.000) 8.461 9.353 ( -0.050 0.050 -0.000) 0.071 9.707 ( 1.349 -1.349 0.000) 1.908 10.021 ( 4.867 -4.867 0.000) 6.882 10.346 ( -11.897 11.897 -0.000) 16.825 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 0.000 -0.000 8.041) 8.041 1.019 ( 0.000 -0.000 8.041) 8.041 1.196 ( -0.000 0.000 -5.805) 5.805 1.196 ( -0.000 0.000 -5.805) 5.805 1.328 ( -0.000 0.000 -0.674) 0.674 1.746 ( 0.000 -0.000 12.562) 12.562 1.831 ( -0.000 0.000 -0.214) 0.214 1.831 ( -0.000 0.000 -0.214) 0.214 1.835 ( 0.000 -0.000 0.367) 0.367 1.983 ( -0.000 0.000 -9.261) 9.261 2.188 ( 0.000 -0.000 1.896) 1.896 2.188 ( 0.000 -0.000 1.896) 1.896 3.228 ( 0.000 -0.000 0.597) 0.597 3.228 ( 0.000 -0.000 0.597) 0.597 3.267 ( 0.000 -0.000 0.724) 0.724 5.168 ( -0.000 0.000 -0.341) 0.341 5.168 ( -0.000 0.000 -0.341) 0.341 5.293 ( -0.000 0.000 -0.082) 0.082 5.293 ( -0.000 0.000 -0.082) 0.082 5.318 ( 0.000 -0.000 0.470) 0.470 5.414 ( -0.000 0.000 -0.659) 0.659 6.946 ( 0.000 -0.000 0.087) 0.087 7.537 ( 0.000 -0.000 5.766) 5.766 9.362 ( -0.000 0.000 -0.167) 0.167 9.780 ( 0.000 -0.000 0.108) 0.108 9.780 ( 0.000 -0.000 0.108) 0.108 10.274 ( -0.000 0.000 -7.141) 7.141 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( -0.066 0.066 -0.000) 0.093 1.140 ( -5.159 5.159 -0.000) 7.296 1.144 ( 0.189 -0.189 0.000) 0.268 1.158 ( -0.926 0.926 -0.000) 1.310 1.319 ( 0.719 -0.719 0.000) 1.017 1.775 ( 1.547 -1.547 0.000) 2.187 1.814 ( 1.785 -1.785 0.000) 2.524 1.854 ( 0.967 -0.967 0.000) 1.367 1.857 ( 1.629 -1.629 0.000) 2.303 1.929 ( -4.797 4.797 -0.000) 6.784 2.187 ( 1.046 -1.046 0.000) 1.479 2.204 ( -0.332 0.332 -0.000) 0.469 3.227 ( 0.390 -0.390 0.000) 0.551 3.236 ( -0.398 0.398 -0.000) 0.562 3.268 ( 0.291 -0.291 0.000) 0.412 5.163 ( 0.223 -0.223 0.000) 0.316 5.169 ( -0.267 0.267 -0.000) 0.378 5.271 ( 1.269 -1.269 0.000) 1.795 5.284 ( 0.776 -0.776 0.000) 1.097 5.345 ( -1.573 1.573 -0.000) 2.225 5.409 ( 0.149 -0.149 0.000) 0.210 6.949 ( -0.199 0.199 -0.000) 0.281 7.512 ( 4.883 -4.883 0.000) 6.905 9.358 ( 0.188 -0.188 0.000) 0.266 9.769 ( 1.021 -1.021 0.000) 1.443 9.870 ( -7.667 7.667 -0.000) 10.843 10.204 ( 2.654 -2.654 0.000) 3.753 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 0.000 6.627 10.977) 12.822 0.700 ( 0.000 9.746 8.680) 13.051 1.050 ( 0.000 3.650 17.868) 18.237 1.348 ( -0.000 -2.375 -2.810) 3.680 1.371 ( -0.000 -1.665 -1.414) 2.185 1.413 ( 0.000 2.515 -0.810) 2.642 1.839 ( 0.000 3.134 -1.238) 3.370 1.867 ( 0.000 1.195 1.063) 1.599 1.878 ( 0.000 3.369 2.310) 4.085 1.984 ( -0.000 -0.612 5.695) 5.728 2.030 ( 0.000 3.372 1.070) 3.538 2.202 ( -0.000 -4.911 -2.123) 5.351 3.162 ( -0.000 -0.327 1.254) 1.296 3.179 ( 0.000 0.651 1.363) 1.510 3.213 ( 0.000 1.333 1.792) 2.233 5.207 ( 0.000 0.084 -1.314) 1.317 5.208 ( 0.000 0.225 -1.485) 1.502 5.245 ( -0.000 -1.687 0.406) 1.735 5.267 ( -0.000 -2.291 0.692) 2.393 5.318 ( 0.000 1.189 0.766) 1.414 5.466 ( 0.000 -0.045 -0.952) 0.953 6.943 ( 0.000 0.606 0.182) 0.632 7.056 ( -0.000 -3.282 7.410) 8.104 9.379 ( -0.000 -0.479 -0.766) 0.903 9.726 ( -0.000 -2.920 0.686) 2.999 9.791 ( 0.000 1.760 0.937) 1.994 10.888 ( 0.000 0.396 -12.981) 12.987 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( -0.454 7.091 8.498) 11.077 0.892 ( -2.173 5.777 7.875) 10.006 1.262 ( -0.027 1.750 6.519) 6.750 1.299 ( -2.035 0.192 0.725) 2.169 1.331 ( 0.129 -1.392 -0.363) 1.444 1.445 ( 0.382 3.005 1.649) 3.449 1.849 ( -1.683 1.690 -3.427) 4.175 1.884 ( -0.820 0.122 -0.457) 0.946 1.961 ( -1.241 3.063 2.498) 4.143 2.010 ( 1.409 -1.814 -3.850) 4.483 2.047 ( 0.441 0.441 5.209) 5.246 2.150 ( 1.142 -1.631 1.644) 2.582 3.167 ( 1.000 -0.172 1.317) 1.662 3.209 ( -1.086 0.739 1.229) 1.799 3.242 ( 0.011 0.846 1.152) 1.430 5.193 ( -0.073 -0.129 -1.282) 1.291 5.196 ( -0.061 0.441 -1.141) 1.224 5.225 ( 0.418 -1.501 0.139) 1.565 5.254 ( 0.118 -1.886 0.745) 2.031 5.342 ( 0.138 1.274 1.250) 1.791 5.452 ( 0.023 -0.232 -1.225) 1.247 6.953 ( -0.063 0.625 0.131) 0.642 7.091 ( 2.546 -2.675 7.659) 8.503 9.365 ( 0.191 -0.418 -0.588) 0.746 9.710 ( 0.077 -2.396 1.791) 2.992 9.812 ( 3.720 2.761 2.152) 5.108 10.759 ( -4.813 -1.167 -14.104) 14.948 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 1.477 3.833 4.690) 6.234 1.027 ( 0.790 1.890 7.048) 7.340 1.217 ( 0.099 -2.235 -2.694) 3.502 1.276 ( 0.578 -1.061 -1.238) 1.730 1.439 ( -1.579 3.031 -0.250) 3.427 1.554 ( -4.145 4.664 8.890) 10.861 1.779 ( 4.513 -4.560 -5.984) 8.773 1.881 ( -1.332 0.980 -2.148) 2.711 1.917 ( -2.216 -1.657 -2.989) 4.073 2.056 ( -1.056 1.086 3.454) 3.772 2.092 ( 1.936 2.344 2.301) 3.812 2.139 ( 1.601 -1.592 1.329) 2.620 3.168 ( 1.239 -0.056 1.321) 1.812 3.239 ( -0.770 0.509 0.824) 1.237 3.253 ( 0.373 0.094 0.159) 0.416 5.181 ( -0.499 -0.033 -1.020) 1.136 5.197 ( -0.229 0.952 -0.487) 1.094 5.208 ( -0.049 -1.249 -0.132) 1.257 5.240 ( 0.966 -0.832 0.926) 1.576 5.366 ( 0.267 0.687 1.244) 1.446 5.436 ( -0.315 -0.276 -1.230) 1.299 6.959 ( -0.020 0.265 0.063) 0.273 7.109 ( 4.794 -1.012 6.651) 8.261 9.355 ( 0.101 -0.161 -0.235) 0.302 9.707 ( 1.079 -1.067 2.179) 2.656 9.819 ( 5.400 1.513 4.151) 6.977 10.676 ( -10.043 -0.804 -13.418) 16.779 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 0.000 4.887 9.676) 10.840 0.894 ( 0.000 6.020 8.938) 10.776 1.278 ( -0.000 -2.257 -3.598) 4.248 1.317 ( 0.000 1.615 0.500) 1.691 1.342 ( -0.000 -1.395 -1.176) 1.825 1.461 ( 0.000 2.469 10.862) 11.139 1.794 ( 0.000 0.148 -2.372) 2.376 1.866 ( 0.000 1.740 -0.819) 1.923 1.927 ( 0.000 5.148 1.955) 5.507 2.029 ( -0.000 -5.555 -2.192) 5.972 2.109 ( -0.000 -0.077 5.077) 5.078 2.171 ( 0.000 0.046 -0.202) 0.207 3.195 ( -0.000 -0.594 1.582) 1.690 3.210 ( 0.000 0.469 1.334) 1.414 3.247 ( 0.000 0.601 1.220) 1.360 5.181 ( 0.000 0.085 -0.907) 0.911 5.181 ( 0.000 -0.053 -0.952) 0.953 5.250 ( -0.000 -2.211 0.051) 2.212 5.280 ( -0.000 -1.213 0.570) 1.341 5.337 ( 0.000 1.591 0.860) 1.809 5.438 ( 0.000 -0.014 -1.437) 1.437 6.948 ( 0.000 0.480 0.192) 0.517 7.256 ( -0.000 -5.690 10.068) 11.564 9.364 ( -0.000 -0.384 -0.503) 0.633 9.762 ( -0.000 -1.448 2.721) 3.082 9.812 ( 0.000 3.189 0.914) 3.318 10.558 ( 0.000 1.202 -16.308) 16.352 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 1.646 4.198 6.931) 8.269 1.059 ( -2.507 3.484 6.849) 8.083 1.221 ( -0.606 -2.423 -2.909) 3.834 1.299 ( 2.811 -1.254 -0.628) 3.142 1.349 ( -2.468 4.918 -2.516) 6.050 1.601 ( -1.367 0.384 9.585) 9.690 1.770 ( -0.616 -0.369 -3.329) 3.406 1.851 ( 2.865 0.919 -2.069) 3.652 1.918 ( -0.242 -5.547 -3.442) 6.533 2.023 ( -2.654 4.832 1.829) 5.808 2.139 ( 2.489 -0.196 2.408) 3.469 2.176 ( -0.355 -1.126 1.267) 1.732 3.199 ( 1.012 -0.415 1.472) 1.833 3.234 ( -0.805 0.513 0.920) 1.326 3.258 ( 0.222 -0.026 0.222) 0.315 5.170 ( 0.217 0.102 -0.687) 0.728 5.180 ( -0.474 0.432 -0.440) 0.777 5.225 ( -0.009 -2.061 -0.121) 2.064 5.271 ( 1.249 -0.634 0.778) 1.603 5.366 ( -0.625 1.209 0.951) 1.661 5.421 ( -0.028 -0.241 -1.438) 1.458 6.956 ( -0.052 0.502 0.112) 0.517 7.272 ( 3.513 -5.284 7.643) 9.934 9.356 ( 0.114 -0.227 -0.207) 0.328 9.770 ( 3.854 0.251 2.956) 4.864 9.881 ( -1.008 2.417 5.097) 5.730 10.411 ( -5.597 0.534 -16.701) 17.622 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 3.513 0.093 3.141) 4.713 1.138 ( 2.540 -3.165 1.692) 4.397 1.174 ( -1.145 0.331 -0.451) 1.274 1.264 ( 1.747 1.551 0.228) 2.347 1.412 ( -4.177 1.749 -1.545) 4.785 1.639 ( 5.058 -3.745 -1.529) 6.477 1.753 ( -2.821 0.791 4.274) 5.182 1.828 ( -1.366 2.266 -2.486) 3.631 1.870 ( -0.873 -0.804 -1.481) 1.898 2.104 ( 2.740 -2.171 -0.052) 3.496 2.112 ( -1.819 2.848 1.137) 3.566 2.168 ( 2.052 -1.360 0.957) 2.641 3.197 ( 1.276 -0.262 1.099) 1.704 3.246 ( 0.631 -0.570 -0.408) 0.943 3.254 ( -0.394 0.284 0.310) 0.576 5.167 ( -0.257 0.398 -0.306) 0.564 5.191 ( -0.533 0.927 -0.114) 1.075 5.204 ( -0.396 -1.768 -0.154) 1.818 5.259 ( 1.895 0.376 0.613) 2.027 5.386 ( 0.447 -0.436 0.436) 0.762 5.412 ( -1.251 0.524 -0.689) 1.522 6.961 ( 0.023 0.179 0.034) 0.184 7.237 ( 6.105 -2.615 3.759) 7.631 9.353 ( -0.027 0.019 0.013) 0.036 9.749 ( 5.475 1.616 1.125) 5.818 9.952 ( 2.082 -3.576 7.129) 8.243 10.373 ( -13.512 4.330 -11.884) 18.508 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 5.725 -3.226 -0.000) 6.571 1.008 ( 7.557 -7.465 -0.000) 10.622 1.223 ( -2.747 2.571 0.000) 3.762 1.292 ( -0.630 2.915 -0.000) 2.983 1.401 ( 1.822 -5.211 0.000) 5.520 1.518 ( 6.152 -2.690 -0.000) 6.715 1.817 ( -3.706 -1.329 0.000) 3.937 1.865 ( 0.181 2.856 -0.000) 2.861 1.909 ( -5.930 4.124 0.000) 7.223 2.033 ( 3.008 -4.019 0.000) 5.020 2.120 ( 4.500 -1.469 -0.000) 4.734 2.155 ( 0.061 1.285 -0.000) 1.286 3.188 ( 1.357 -0.056 -0.000) 1.358 3.224 ( 1.112 -0.807 -0.000) 1.374 3.257 ( 0.324 -0.265 -0.000) 0.418 5.177 ( -0.844 0.491 0.000) 0.976 5.193 ( -0.770 -1.159 0.000) 1.391 5.208 ( -0.343 1.412 -0.000) 1.453 5.252 ( 1.619 1.209 -0.000) 2.021 5.367 ( 0.948 -1.196 0.000) 1.526 5.433 ( -1.487 0.538 0.000) 1.581 6.959 ( 0.089 -0.335 0.000) 0.347 7.171 ( 7.546 0.644 -0.000) 7.573 9.357 ( -0.319 0.257 0.000) 0.410 9.720 ( 4.031 1.879 -0.000) 4.447 9.906 ( 2.699 -5.167 0.000) 5.829 10.531 ( -15.465 4.618 0.000) 16.140 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -0.000 2.737 6.826) 7.354 1.080 ( 0.000 3.819 7.879) 8.756 1.190 ( -0.000 -0.568 -4.460) 4.496 1.234 ( 0.000 4.002 -5.817) 7.061 1.323 ( -0.000 -0.479 -0.479) 0.678 1.719 ( 0.000 -2.185 10.598) 10.821 1.751 ( -0.000 -2.212 -1.203) 2.518 1.848 ( 0.000 0.937 -0.633) 1.131 1.923 ( 0.000 -4.544 -6.907) 8.268 1.957 ( -0.000 6.021 0.739) 6.066 2.184 ( 0.000 -0.804 0.691) 1.060 2.188 ( -0.000 0.003 1.926) 1.926 3.224 ( 0.000 -0.329 0.839) 0.902 3.232 ( -0.000 0.356 0.567) 0.670 3.264 ( 0.000 -0.299 0.304) 0.426 5.167 ( 0.000 -0.015 -0.324) 0.324 5.168 ( -0.000 0.179 -0.306) 0.354 5.249 ( -0.000 -2.485 -0.055) 2.486 5.290 ( 0.000 -0.200 0.285) 0.349 5.352 ( -0.000 1.689 0.385) 1.732 5.412 ( -0.000 -0.236 -0.777) 0.812 6.951 ( 0.000 0.440 0.076) 0.446 7.439 ( -0.000 -7.289 5.187) 8.946 9.357 ( -0.000 -0.271 -0.123) 0.298 9.827 ( -0.000 4.162 0.385) 4.180 9.845 ( -0.000 4.041 4.209) 5.835 10.239 ( 0.000 -2.682 -10.630) 10.963 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 2.701 1.504 -0.000) 3.091 1.151 ( -0.098 0.716 -0.000) 0.723 1.169 ( -1.689 -0.492 0.000) 1.759 1.290 ( -5.331 7.012 -0.000) 8.808 1.299 ( 3.221 -0.559 -0.000) 3.269 1.721 ( 1.558 -3.121 0.000) 3.488 1.764 ( -0.303 -1.928 0.000) 1.951 1.798 ( -1.151 -3.182 0.000) 3.384 1.863 ( 2.080 1.494 -0.000) 2.561 2.044 ( -2.794 5.191 -0.000) 5.895 2.157 ( 1.923 -2.113 0.000) 2.857 2.199 ( 0.250 -0.635 0.000) 0.683 3.219 ( 0.960 -0.265 -0.000) 0.996 3.245 ( -0.715 0.455 0.000) 0.847 3.257 ( 0.370 -0.642 0.000) 0.742 5.162 ( 0.326 0.203 -0.000) 0.384 5.176 ( -0.609 0.509 0.000) 0.794 5.223 ( -0.175 -2.308 0.000) 2.314 5.281 ( 1.755 0.114 -0.000) 1.758 5.379 ( -1.350 1.344 0.000) 1.905 5.401 ( 0.286 -0.580 0.000) 0.647 6.957 ( -0.038 0.475 -0.000) 0.477 7.366 ( 3.955 -6.295 0.000) 7.434 9.354 ( 0.071 -0.138 0.000) 0.155 9.803 ( 7.755 3.404 -0.000) 8.469 10.055 ( -13.314 7.807 0.000) 15.435 10.100 ( 2.017 -6.380 0.000) 6.691 ======================= 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 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( -0.000 3.267 2.875) 4.351 1.124 ( 0.000 0.224 4.579) 4.584 1.172 ( -0.000 -0.995 -1.871) 2.119 1.307 ( 0.000 -0.904 1.352) 1.627 1.345 ( 0.000 3.369 -3.778) 5.062 1.675 ( 0.000 -0.722 6.145) 6.187 1.743 ( -0.000 1.386 -2.382) 2.756 1.794 ( 0.000 -4.127 -4.616) 6.192 1.883 ( 0.000 -0.066 0.857) 0.859 2.080 ( -0.000 4.876 1.154) 5.011 2.140 ( 0.000 -3.336 -0.848) 3.442 2.189 ( -0.000 0.171 1.702) 1.710 3.218 ( 0.000 -0.140 1.109) 1.117 3.243 ( 0.000 0.611 0.482) 0.778 3.255 ( 0.000 -0.450 -0.408) 0.608 5.166 ( 0.000 -0.099 -0.159) 0.188 5.183 ( 0.000 1.260 -0.239) 1.282 5.200 ( -0.000 -1.804 -0.271) 1.824 5.285 ( -0.000 -0.240 1.097) 1.123 5.383 ( -0.000 1.137 0.385) 1.200 5.402 ( 0.000 -0.721 -1.084) 1.302 6.961 ( -0.000 0.264 0.052) 0.270 7.314 ( -0.000 -2.314 4.169) 4.768 9.353 ( -0.000 -0.080 -0.030) 0.086 9.874 ( 0.000 -1.832 10.306) 10.467 9.950 ( -0.000 6.750 1.117) 6.842 10.175 ( 0.000 -3.471 -15.825) 16.202 =================== 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 39.835 39.835 39.835 -0.000 -0.000 0.000 3/19683 20.0 7.602 7.602 7.602 -0.000 -0.000 0.000 3/19683 30.0 3.880 3.880 3.880 -0.000 -0.000 0.000 3/19683 40.0 2.609 2.609 2.609 -0.000 -0.000 0.000 3/19683 50.0 1.977 1.977 1.977 -0.000 -0.000 0.000 3/19683 60.0 1.600 1.600 1.600 -0.000 -0.000 0.000 3/19683 70.0 1.351 1.351 1.351 -0.000 -0.000 0.000 3/19683 80.0 1.175 1.175 1.175 -0.000 -0.000 0.000 3/19683 90.0 1.044 1.044 1.044 -0.000 -0.000 0.000 3/19683 100.0 0.942 0.942 0.942 -0.000 -0.000 0.000 3/19683 110.0 0.862 0.862 0.862 -0.000 -0.000 0.000 3/19683 120.0 0.796 0.796 0.796 -0.000 -0.000 0.000 3/19683 130.0 0.740 0.740 0.740 -0.000 -0.000 0.000 3/19683 140.0 0.693 0.693 0.693 -0.000 -0.000 0.000 3/19683 150.0 0.652 0.652 0.652 -0.000 -0.000 0.000 3/19683 160.0 0.617 0.617 0.617 -0.000 -0.000 0.000 3/19683 170.0 0.585 0.585 0.585 -0.000 -0.000 0.000 3/19683 180.0 0.557 0.557 0.557 -0.000 -0.000 0.000 3/19683 190.0 0.531 0.531 0.531 -0.000 -0.000 0.000 3/19683 200.0 0.508 0.508 0.508 -0.000 -0.000 0.000 3/19683 210.0 0.487 0.487 0.487 -0.000 -0.000 0.000 3/19683 220.0 0.467 0.467 0.467 -0.000 -0.000 0.000 3/19683 230.0 0.449 0.449 0.449 -0.000 -0.000 0.000 3/19683 240.0 0.433 0.433 0.433 -0.000 -0.000 0.000 3/19683 250.0 0.418 0.418 0.418 -0.000 -0.000 0.000 3/19683 260.0 0.404 0.404 0.404 -0.000 -0.000 0.000 3/19683 270.0 0.390 0.390 0.390 -0.000 -0.000 0.000 3/19683 280.0 0.378 0.378 0.378 -0.000 -0.000 0.000 3/19683 290.0 0.366 0.366 0.366 -0.000 -0.000 0.000 3/19683 300.0 0.355 0.355 0.355 -0.000 -0.000 0.000 3/19683 310.0 0.345 0.345 0.345 -0.000 -0.000 0.000 3/19683 320.0 0.335 0.335 0.335 -0.000 -0.000 0.000 3/19683 330.0 0.326 0.326 0.326 -0.000 -0.000 0.000 3/19683 340.0 0.318 0.318 0.318 -0.000 -0.000 0.000 3/19683 350.0 0.309 0.309 0.309 -0.000 -0.000 0.000 3/19683 360.0 0.302 0.302 0.302 -0.000 -0.000 0.000 3/19683 370.0 0.294 0.294 0.294 -0.000 -0.000 0.000 3/19683 380.0 0.287 0.287 0.287 -0.000 -0.000 0.000 3/19683 390.0 0.280 0.280 0.280 -0.000 -0.000 0.000 3/19683 400.0 0.274 0.274 0.274 -0.000 -0.000 0.000 3/19683 410.0 0.268 0.268 0.268 -0.000 -0.000 0.000 3/19683 420.0 0.262 0.262 0.262 -0.000 -0.000 0.000 3/19683 430.0 0.256 0.256 0.256 -0.000 -0.000 0.000 3/19683 440.0 0.251 0.251 0.251 -0.000 -0.000 0.000 3/19683 450.0 0.246 0.246 0.246 -0.000 -0.000 0.000 3/19683 460.0 0.241 0.241 0.241 -0.000 -0.000 0.000 3/19683 470.0 0.236 0.236 0.236 -0.000 -0.000 0.000 3/19683 480.0 0.232 0.232 0.232 -0.000 -0.000 0.000 3/19683 490.0 0.227 0.227 0.227 -0.000 -0.000 0.000 3/19683 500.0 0.223 0.223 0.223 -0.000 -0.000 0.000 3/19683 510.0 0.219 0.219 0.219 -0.000 -0.000 0.000 3/19683 520.0 0.215 0.215 0.215 -0.000 -0.000 0.000 3/19683 530.0 0.211 0.211 0.211 -0.000 -0.000 0.000 3/19683 540.0 0.208 0.208 0.208 -0.000 -0.000 0.000 3/19683 550.0 0.204 0.204 0.204 -0.000 -0.000 0.000 3/19683 560.0 0.201 0.201 0.201 -0.000 -0.000 0.000 3/19683 570.0 0.198 0.198 0.198 -0.000 -0.000 0.000 3/19683 580.0 0.194 0.194 0.194 -0.000 -0.000 0.000 3/19683 590.0 0.191 0.191 0.191 -0.000 -0.000 0.000 3/19683 600.0 0.188 0.188 0.188 -0.000 -0.000 0.000 3/19683 610.0 0.186 0.186 0.186 -0.000 -0.000 0.000 3/19683 620.0 0.183 0.183 0.183 -0.000 -0.000 0.000 3/19683 630.0 0.180 0.180 0.180 -0.000 -0.000 0.000 3/19683 640.0 0.177 0.177 0.177 -0.000 -0.000 0.000 3/19683 650.0 0.175 0.175 0.175 -0.000 -0.000 0.000 3/19683 660.0 0.172 0.172 0.172 -0.000 -0.000 0.000 3/19683 670.0 0.170 0.170 0.170 -0.000 -0.000 0.000 3/19683 680.0 0.168 0.168 0.168 -0.000 -0.000 0.000 3/19683 690.0 0.165 0.165 0.165 -0.000 -0.000 0.000 3/19683 700.0 0.163 0.163 0.163 -0.000 -0.000 0.000 3/19683 710.0 0.161 0.161 0.161 -0.000 -0.000 0.000 3/19683 720.0 0.159 0.159 0.159 -0.000 -0.000 0.000 3/19683 730.0 0.157 0.157 0.157 -0.000 -0.000 0.000 3/19683 740.0 0.155 0.155 0.155 -0.000 -0.000 0.000 3/19683 750.0 0.153 0.153 0.153 -0.000 -0.000 0.000 3/19683 760.0 0.151 0.151 0.151 -0.000 -0.000 0.000 3/19683 770.0 0.149 0.149 0.149 -0.000 -0.000 0.000 3/19683 780.0 0.147 0.147 0.147 -0.000 -0.000 0.000 3/19683 790.0 0.146 0.146 0.146 -0.000 -0.000 0.000 3/19683 800.0 0.144 0.144 0.144 -0.000 -0.000 0.000 3/19683 810.0 0.142 0.142 0.142 -0.000 -0.000 0.000 3/19683 820.0 0.141 0.141 0.141 -0.000 -0.000 0.000 3/19683 830.0 0.139 0.139 0.139 -0.000 -0.000 0.000 3/19683 840.0 0.137 0.137 0.137 -0.000 -0.000 0.000 3/19683 850.0 0.136 0.136 0.136 -0.000 -0.000 0.000 3/19683 860.0 0.134 0.134 0.134 -0.000 -0.000 0.000 3/19683 870.0 0.133 0.133 0.133 -0.000 -0.000 0.000 3/19683 880.0 0.131 0.131 0.131 -0.000 -0.000 0.000 3/19683 890.0 0.130 0.130 0.130 -0.000 -0.000 0.000 3/19683 900.0 0.129 0.129 0.129 -0.000 -0.000 0.000 3/19683 910.0 0.127 0.127 0.127 -0.000 -0.000 0.000 3/19683 920.0 0.126 0.126 0.126 -0.000 -0.000 0.000 3/19683 930.0 0.125 0.125 0.125 -0.000 -0.000 0.000 3/19683 940.0 0.123 0.123 0.123 -0.000 -0.000 0.000 3/19683 950.0 0.122 0.122 0.122 -0.000 -0.000 0.000 3/19683 960.0 0.121 0.121 0.121 -0.000 -0.000 0.000 3/19683 970.0 0.120 0.120 0.120 -0.000 -0.000 0.000 3/19683 980.0 0.119 0.119 0.119 -0.000 -0.000 0.000 3/19683 990.0 0.118 0.118 0.118 -0.000 -0.000 0.000 3/19683 1000.0 0.116 0.116 0.116 -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 06:34:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|