----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:34:03]------------------------- 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 5.130392385000000 5.130392385000000 b 5.130392385000000 0.000000000000000 5.130392385000000 c 5.130392385000000 5.130392385000000 0.000000000000000 Atomic positions (fractional): *1 Cl 0.76520562890007 0.23479437109993 0.23479437109993 35.453 2 Cl 0.23479437109993 0.23479437109993 0.76520562890007 35.453 3 Cl 0.76520562890007 0.76520562890007 0.23479437109993 35.453 4 Cl 0.23479437109993 0.76520562890007 0.76520562890007 35.453 5 Cl 0.76520562890007 0.23479437109993 0.76520562890007 35.453 6 Cl 0.23479437109993 0.76520562890007 0.23479437109993 35.453 *7 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 *8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 9 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.260784770000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.260784770000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.260784770000001 Atomic positions (fractional): *1 Cl 0.23479437109993 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.00000000000000 0.73479437109993 35.453 > 2 3 Cl 0.00000000000000 0.00000000000000 0.76520562890007 35.453 > 3 4 Cl 0.76520562890007 0.00000000000000 0.00000000000000 35.453 > 4 5 Cl 0.50000000000000 0.26520562890007 0.00000000000000 35.453 > 5 6 Cl 0.50000000000000 0.73479437109993 0.00000000000000 35.453 > 6 7 Cl 0.23479437109993 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.50000000000000 0.23479437109993 35.453 > 2 9 Cl 0.00000000000000 0.50000000000000 0.26520562890007 35.453 > 3 10 Cl 0.76520562890007 0.50000000000000 0.50000000000000 35.453 > 4 11 Cl 0.50000000000000 0.76520562890007 0.50000000000000 35.453 > 5 12 Cl 0.50000000000000 0.23479437109993 0.50000000000000 35.453 > 6 13 Cl 0.73479437109993 0.00000000000000 0.50000000000000 35.453 > 1 14 Cl 0.00000000000000 0.00000000000000 0.23479437109993 35.453 > 2 15 Cl 0.50000000000000 0.00000000000000 0.26520562890007 35.453 > 3 16 Cl 0.26520562890007 0.00000000000000 0.50000000000000 35.453 > 4 17 Cl 0.00000000000000 0.26520562890007 0.50000000000000 35.453 > 5 18 Cl 0.00000000000000 0.73479437109993 0.50000000000000 35.453 > 6 19 Cl 0.73479437109993 0.50000000000000 0.00000000000000 35.453 > 1 20 Cl 0.00000000000000 0.50000000000000 0.73479437109993 35.453 > 2 21 Cl 0.50000000000000 0.50000000000000 0.76520562890007 35.453 > 3 22 Cl 0.26520562890007 0.50000000000000 0.00000000000000 35.453 > 4 23 Cl 0.00000000000000 0.76520562890007 0.00000000000000 35.453 > 5 24 Cl 0.00000000000000 0.23479437109993 0.00000000000000 35.453 > 6 *25 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 7 26 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 7 27 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 7 28 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 7 *29 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 8 30 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 9 31 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 8 32 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 9 33 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 8 34 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 9 35 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 8 36 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.260784770000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.260784770000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.260784770000001 Atomic positions (fractional): *1 Cl 0.23479437109993 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.00000000000000 0.73479437109993 35.453 > 2 3 Cl 0.00000000000000 0.00000000000000 0.76520562890007 35.453 > 3 4 Cl 0.76520562890007 0.00000000000000 0.00000000000000 35.453 > 4 5 Cl 0.50000000000000 0.26520562890007 0.00000000000000 35.453 > 5 6 Cl 0.50000000000000 0.73479437109993 0.00000000000000 35.453 > 6 7 Cl 0.23479437109993 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.50000000000000 0.23479437109993 35.453 > 2 9 Cl 0.00000000000000 0.50000000000000 0.26520562890007 35.453 > 3 10 Cl 0.76520562890007 0.50000000000000 0.50000000000000 35.453 > 4 11 Cl 0.50000000000000 0.76520562890007 0.50000000000000 35.453 > 5 12 Cl 0.50000000000000 0.23479437109993 0.50000000000000 35.453 > 6 13 Cl 0.73479437109993 0.00000000000000 0.50000000000000 35.453 > 1 14 Cl 0.00000000000000 0.00000000000000 0.23479437109993 35.453 > 2 15 Cl 0.50000000000000 0.00000000000000 0.26520562890007 35.453 > 3 16 Cl 0.26520562890007 0.00000000000000 0.50000000000000 35.453 > 4 17 Cl 0.00000000000000 0.26520562890007 0.50000000000000 35.453 > 5 18 Cl 0.00000000000000 0.73479437109993 0.50000000000000 35.453 > 6 19 Cl 0.73479437109993 0.50000000000000 0.00000000000000 35.453 > 1 20 Cl 0.00000000000000 0.50000000000000 0.73479437109993 35.453 > 2 21 Cl 0.50000000000000 0.50000000000000 0.76520562890007 35.453 > 3 22 Cl 0.26520562890007 0.50000000000000 0.00000000000000 35.453 > 4 23 Cl 0.00000000000000 0.76520562890007 0.00000000000000 35.453 > 5 24 Cl 0.00000000000000 0.23479437109993 0.00000000000000 35.453 > 6 *25 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 7 26 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 7 27 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 7 28 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 7 *29 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 8 30 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 9 31 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 8 32 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 9 33 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 8 34 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 9 35 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 8 36 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4769808 0.0000000 0.0000000 0.0000000 3.4769808 0.0000000 0.0000000 0.0000000 3.4769808 -------------------------- Born effective charges -------------------------- 1 Cl -2.1910870 0.0000000 0.0000000 0.0000000 -0.5486947 0.0000000 0.0000000 0.0000000 -0.5486947 2 Cl -0.5486947 0.0000000 0.0000000 0.0000000 -0.5486947 0.0000000 0.0000000 0.0000000 -2.1910870 3 Cl -0.5486947 0.0000000 0.0000000 0.0000000 -0.5486947 0.0000000 0.0000000 0.0000000 -2.1910870 4 Cl -2.1910870 0.0000000 0.0000000 0.0000000 -0.5486947 0.0000000 0.0000000 0.0000000 -0.5486947 5 Cl -0.5486947 0.0000000 0.0000000 0.0000000 -2.1910870 0.0000000 0.0000000 0.0000000 -0.5486947 6 Cl -0.5486947 0.0000000 0.0000000 0.0000000 -2.1910870 0.0000000 0.0000000 0.0000000 -0.5486947 7 Se 3.9050044 0.0000000 0.0000000 0.0000000 3.9050044 0.0000000 0.0000000 0.0000000 3.9050044 8 Cs 1.3359742 0.0000000 0.0000000 0.0000000 1.3359742 0.0000000 0.0000000 0.0000000 1.3359742 9 Cs 1.3359742 0.0000000 0.0000000 0.0000000 1.3359742 0.0000000 0.0000000 0.0000000 1.3359742 ---------------------------------------------------------------------------- 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: 0.004 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.005 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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 (xx) -0.00000000 (xx) 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 06:34:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:34:06]------------------------- 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 5.130392385000000 5.130392385000000 b 5.130392385000000 0.000000000000000 5.130392385000000 c 5.130392385000000 5.130392385000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.76520562890007 0.23479437109993 0.23479437109993 35.453 2 Cl 0.23479437109993 0.23479437109993 0.76520562890007 35.453 3 Cl 0.76520562890007 0.76520562890007 0.23479437109993 35.453 4 Cl 0.23479437109993 0.76520562890007 0.76520562890007 35.453 5 Cl 0.76520562890007 0.23479437109993 0.76520562890007 35.453 6 Cl 0.23479437109993 0.76520562890007 0.23479437109993 35.453 7 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 9 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.260784770000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.260784770000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.260784770000001 Atomic positions (fractional): 1 Cl 0.23479437109993 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.00000000000000 0.73479437109993 35.453 > 2 3 Cl 0.00000000000000 0.00000000000000 0.76520562890007 35.453 > 3 4 Cl 0.76520562890007 0.00000000000000 0.00000000000000 35.453 > 4 5 Cl 0.50000000000000 0.26520562890007 0.00000000000000 35.453 > 5 6 Cl 0.50000000000000 0.73479437109993 0.00000000000000 35.453 > 6 7 Cl 0.23479437109993 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.50000000000000 0.23479437109993 35.453 > 2 9 Cl 0.00000000000000 0.50000000000000 0.26520562890007 35.453 > 3 10 Cl 0.76520562890007 0.50000000000000 0.50000000000000 35.453 > 4 11 Cl 0.50000000000000 0.76520562890007 0.50000000000000 35.453 > 5 12 Cl 0.50000000000000 0.23479437109993 0.50000000000000 35.453 > 6 13 Cl 0.73479437109993 0.00000000000000 0.50000000000000 35.453 > 1 14 Cl 0.00000000000000 0.00000000000000 0.23479437109993 35.453 > 2 15 Cl 0.50000000000000 0.00000000000000 0.26520562890007 35.453 > 3 16 Cl 0.26520562890007 0.00000000000000 0.50000000000000 35.453 > 4 17 Cl 0.00000000000000 0.26520562890007 0.50000000000000 35.453 > 5 18 Cl 0.00000000000000 0.73479437109993 0.50000000000000 35.453 > 6 19 Cl 0.73479437109993 0.50000000000000 0.00000000000000 35.453 > 1 20 Cl 0.00000000000000 0.50000000000000 0.73479437109993 35.453 > 2 21 Cl 0.50000000000000 0.50000000000000 0.76520562890007 35.453 > 3 22 Cl 0.26520562890007 0.50000000000000 0.00000000000000 35.453 > 4 23 Cl 0.00000000000000 0.76520562890007 0.00000000000000 35.453 > 5 24 Cl 0.00000000000000 0.23479437109993 0.00000000000000 35.453 > 6 25 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 25 26 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 25 27 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 25 28 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 25 29 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 29 30 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 30 31 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 29 32 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 30 33 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 29 34 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 30 35 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 29 36 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4769808 0.0000000 0.0000000 0.0000000 3.4769808 0.0000000 0.0000000 0.0000000 3.4769808 -------------------------- Born effective charges -------------------------- 1 Cl -2.1910870 0.0000000 0.0000000 0.0000000 -0.5486947 0.0000000 0.0000000 0.0000000 -0.5486947 2 Cl -0.5486947 0.0000000 0.0000000 0.0000000 -0.5486947 0.0000000 0.0000000 0.0000000 -2.1910870 3 Cl -0.5486947 0.0000000 0.0000000 0.0000000 -0.5486947 0.0000000 0.0000000 0.0000000 -2.1910870 4 Cl -2.1910870 0.0000000 0.0000000 0.0000000 -0.5486947 0.0000000 0.0000000 0.0000000 -0.5486947 5 Cl -0.5486947 0.0000000 0.0000000 0.0000000 -2.1910870 0.0000000 0.0000000 0.0000000 -0.5486947 6 Cl -0.5486947 0.0000000 0.0000000 0.0000000 -2.1910870 0.0000000 0.0000000 0.0000000 -0.5486947 7 Se 3.9050044 0.0000000 0.0000000 0.0000000 3.9050044 0.0000000 0.0000000 0.0000000 3.9050044 8 Cs 1.3359742 0.0000000 0.0000000 0.0000000 1.3359742 0.0000000 0.0000000 0.0000000 1.3359742 9 Cs 1.3359742 0.0000000 0.0000000 0.0000000 1.3359742 0.0000000 0.0000000 0.0000000 1.3359742 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000067 (zzz) 0.00000067 (zzz) 0.00000067 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) 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 06:34:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:34:08]------------------------- 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 5.130392385000000 5.130392385000000 b 5.130392385000000 0.000000000000000 5.130392385000000 c 5.130392385000000 5.130392385000000 0.000000000000000 Atomic positions (fractional): 1 Cl 0.76520562890007 0.23479437109993 0.23479437109993 35.453 2 Cl 0.23479437109993 0.23479437109993 0.76520562890007 35.453 3 Cl 0.76520562890007 0.76520562890007 0.23479437109993 35.453 4 Cl 0.23479437109993 0.76520562890007 0.76520562890007 35.453 5 Cl 0.76520562890007 0.23479437109993 0.76520562890007 35.453 6 Cl 0.23479437109993 0.76520562890007 0.23479437109993 35.453 7 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 9 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.260784770000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.260784770000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.260784770000001 Atomic positions (fractional): 1 Cl 0.23479437109993 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.00000000000000 0.73479437109993 35.453 > 2 3 Cl 0.00000000000000 0.00000000000000 0.76520562890007 35.453 > 3 4 Cl 0.76520562890007 0.00000000000000 0.00000000000000 35.453 > 4 5 Cl 0.50000000000000 0.26520562890007 0.00000000000000 35.453 > 5 6 Cl 0.50000000000000 0.73479437109993 0.00000000000000 35.453 > 6 7 Cl 0.23479437109993 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.50000000000000 0.23479437109993 35.453 > 2 9 Cl 0.00000000000000 0.50000000000000 0.26520562890007 35.453 > 3 10 Cl 0.76520562890007 0.50000000000000 0.50000000000000 35.453 > 4 11 Cl 0.50000000000000 0.76520562890007 0.50000000000000 35.453 > 5 12 Cl 0.50000000000000 0.23479437109993 0.50000000000000 35.453 > 6 13 Cl 0.73479437109993 0.00000000000000 0.50000000000000 35.453 > 1 14 Cl 0.00000000000000 0.00000000000000 0.23479437109993 35.453 > 2 15 Cl 0.50000000000000 0.00000000000000 0.26520562890007 35.453 > 3 16 Cl 0.26520562890007 0.00000000000000 0.50000000000000 35.453 > 4 17 Cl 0.00000000000000 0.26520562890007 0.50000000000000 35.453 > 5 18 Cl 0.00000000000000 0.73479437109993 0.50000000000000 35.453 > 6 19 Cl 0.73479437109993 0.50000000000000 0.00000000000000 35.453 > 1 20 Cl 0.00000000000000 0.50000000000000 0.73479437109993 35.453 > 2 21 Cl 0.50000000000000 0.50000000000000 0.76520562890007 35.453 > 3 22 Cl 0.26520562890007 0.50000000000000 0.00000000000000 35.453 > 4 23 Cl 0.00000000000000 0.76520562890007 0.00000000000000 35.453 > 5 24 Cl 0.00000000000000 0.23479437109993 0.00000000000000 35.453 > 6 25 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 25 26 Se 0.00000000000000 0.50000000000000 0.50000000000000 78.960 > 25 27 Se 0.50000000000000 0.00000000000000 0.50000000000000 78.960 > 25 28 Se 0.50000000000000 0.50000000000000 0.00000000000000 78.960 > 25 29 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 29 30 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 30 31 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 29 32 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 30 33 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 29 34 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 30 35 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 29 36 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4769808 0.0000000 0.0000000 0.0000000 3.4769808 0.0000000 0.0000000 0.0000000 3.4769808 -------------------------- Born effective charges -------------------------- 1 Cl -2.1910870 0.0000000 0.0000000 0.0000000 -0.5486947 0.0000000 0.0000000 0.0000000 -0.5486947 2 Cl -0.5486947 0.0000000 0.0000000 0.0000000 -0.5486947 0.0000000 0.0000000 0.0000000 -2.1910870 3 Cl -0.5486947 0.0000000 0.0000000 0.0000000 -0.5486947 0.0000000 0.0000000 0.0000000 -2.1910870 4 Cl -2.1910870 0.0000000 0.0000000 0.0000000 -0.5486947 0.0000000 0.0000000 0.0000000 -0.5486947 5 Cl -0.5486947 0.0000000 0.0000000 0.0000000 -2.1910870 0.0000000 0.0000000 0.0000000 -0.5486947 6 Cl -0.5486947 0.0000000 0.0000000 0.0000000 -2.1910870 0.0000000 0.0000000 0.0000000 -0.5486947 7 Se 3.9050044 0.0000000 0.0000000 0.0000000 3.9050044 0.0000000 0.0000000 0.0000000 3.9050044 8 Cs 1.3359742 0.0000000 0.0000000 0.0000000 1.3359742 0.0000000 0.0000000 0.0000000 1.3359742 9 Cs 1.3359742 0.0000000 0.0000000 0.0000000 1.3359742 0.0000000 0.0000000 0.0000000 1.3359742 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000067 (zzz) 0.00000067 (zzz) 0.00000067 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.64, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 29 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.806 ( 0.000 0.000 0.000) 0.000 1.806 ( 0.000 0.000 0.000) 0.000 1.806 ( 0.000 0.000 0.000) 0.000 1.821 ( 0.000 0.000 0.000) 0.000 1.821 ( 0.000 0.000 0.000) 0.000 1.821 ( 0.000 0.000 0.000) 0.000 3.362 ( 0.000 0.000 0.000) 0.000 3.362 ( 0.000 0.000 0.000) 0.000 3.362 ( 0.000 0.000 0.000) 0.000 4.393 ( 0.000 0.000 0.000) 0.000 4.393 ( 0.000 0.000 0.000) 0.000 4.393 ( 0.000 0.000 0.000) 0.000 4.468 ( 0.000 0.000 0.000) 0.000 4.468 ( 0.000 0.000 0.000) 0.000 4.468 ( 0.000 0.000 0.000) 0.000 6.965 ( 0.000 0.000 0.000) 0.000 6.965 ( 0.000 0.000 0.000) 0.000 8.045 ( 0.000 0.000 0.000) 0.000 8.045 ( 0.000 0.000 0.000) 0.000 8.045 ( 0.000 0.000 0.000) 0.000 8.268 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/29) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( -9.599 9.599 9.599) 16.626 0.373 ( -9.599 9.599 9.599) 16.626 0.393 ( -10.711 10.711 10.711) 18.552 1.393 ( 0.551 -0.551 -0.551) 0.955 1.393 ( 0.551 -0.551 -0.551) 0.955 1.403 ( -0.040 0.040 0.040) 0.068 1.792 ( -0.494 0.494 0.494) 0.855 1.792 ( -0.494 0.494 0.494) 0.855 1.828 ( -1.151 1.151 1.151) 1.993 1.887 ( -2.349 2.349 2.349) 4.068 1.887 ( -2.349 2.349 2.349) 4.068 2.207 ( 2.370 -2.370 -2.370) 4.104 3.358 ( 0.205 -0.205 -0.205) 0.355 3.373 ( -0.595 0.595 0.595) 1.030 3.373 ( -0.595 0.595 0.595) 1.030 4.395 ( -0.046 0.046 0.046) 0.080 4.400 ( -0.339 0.339 0.339) 0.588 4.400 ( -0.339 0.339 0.339) 0.588 4.466 ( 0.122 -0.122 -0.122) 0.211 4.466 ( 0.122 -0.122 -0.122) 0.211 4.476 ( -0.402 0.402 0.402) 0.696 6.940 ( 1.315 -1.315 -1.315) 2.278 6.940 ( 1.315 -1.315 -1.315) 2.278 8.024 ( 1.078 -1.078 -1.078) 1.868 8.024 ( 1.078 -1.078 -1.078) 1.868 8.258 ( 0.486 -0.486 -0.486) 0.841 9.313 ( 2.640 -2.640 -2.640) 4.572 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 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 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( -7.251 7.251 7.251) 12.559 0.684 ( -7.251 7.251 7.251) 12.559 0.780 ( -10.399 10.399 10.399) 18.011 1.357 ( 1.366 -1.366 -1.366) 2.366 1.357 ( 1.366 -1.366 -1.366) 2.366 1.404 ( -0.025 0.025 0.025) 0.043 1.849 ( -2.449 2.449 2.449) 4.242 1.849 ( -2.449 2.449 2.449) 4.242 1.882 ( -1.619 1.619 1.619) 2.804 1.973 ( -2.164 2.164 2.164) 3.748 1.973 ( -2.164 2.164 2.164) 3.748 2.077 ( 4.755 -4.755 -4.755) 8.236 3.348 ( 0.312 -0.312 -0.312) 0.540 3.401 ( -0.820 0.820 0.820) 1.420 3.401 ( -0.820 0.820 0.820) 1.420 4.400 ( -0.219 0.219 0.219) 0.380 4.417 ( -0.544 0.544 0.544) 0.941 4.417 ( -0.544 0.544 0.544) 0.941 4.460 ( 0.220 -0.220 -0.220) 0.380 4.460 ( 0.220 -0.220 -0.220) 0.380 4.495 ( -0.582 0.582 0.582) 1.008 6.878 ( 1.895 -1.895 -1.895) 3.282 6.878 ( 1.895 -1.895 -1.895) 3.282 7.973 ( 1.571 -1.571 -1.571) 2.721 7.973 ( 1.571 -1.571 -1.571) 2.721 8.236 ( 0.661 -0.661 -0.661) 1.146 9.188 ( 3.856 -3.856 -3.856) 6.678 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 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 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( -4.274 4.274 4.274) 7.403 0.896 ( -4.274 4.274 4.274) 7.403 1.137 ( -8.511 8.511 8.511) 14.742 1.300 ( 1.588 -1.588 -1.588) 2.751 1.300 ( 1.588 -1.588 -1.588) 2.751 1.415 ( -1.131 1.131 1.131) 1.958 1.863 ( 6.852 -6.852 -6.852) 11.868 1.935 ( -1.142 1.142 1.142) 1.978 1.947 ( -2.494 2.494 2.494) 4.321 1.947 ( -2.494 2.494 2.494) 4.321 2.034 ( -1.023 1.023 1.023) 1.773 2.034 ( -1.023 1.023 1.023) 1.773 3.337 ( 0.238 -0.238 -0.238) 0.412 3.427 ( -0.569 0.569 0.569) 0.986 3.427 ( -0.569 0.569 0.569) 0.986 4.409 ( -0.261 0.261 0.261) 0.452 4.436 ( -0.440 0.440 0.440) 0.762 4.436 ( -0.440 0.440 0.440) 0.762 4.452 ( 0.198 -0.198 -0.198) 0.343 4.452 ( 0.198 -0.198 -0.198) 0.343 4.515 ( -0.429 0.429 0.429) 0.743 6.815 ( 1.365 -1.365 -1.365) 2.365 6.815 ( 1.365 -1.365 -1.365) 2.365 7.921 ( 1.146 -1.146 -1.146) 1.986 7.921 ( 1.146 -1.146 -1.146) 1.986 8.215 ( 0.430 -0.430 -0.430) 0.744 9.059 ( 2.837 -2.837 -2.837) 4.914 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 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 4.63e-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| 0.980 ( -0.000 0.000 0.000) 0.000 0.980 ( -0.000 0.000 0.000) 0.000 1.264 ( -0.000 0.000 0.000) 0.000 1.264 ( -0.000 0.000 0.000) 0.000 1.297 ( -0.000 0.000 0.000) 0.000 1.543 ( -0.000 0.000 0.000) 0.000 1.626 ( 0.000 -0.000 -0.000) 0.000 1.957 ( -0.000 0.000 0.000) 0.000 2.001 ( -0.000 0.000 0.000) 0.000 2.001 ( -0.000 0.000 0.000) 0.000 2.048 ( 0.000 -0.000 -0.000) 0.000 2.048 ( 0.000 -0.000 -0.000) 0.000 3.333 ( -0.000 0.000 0.000) 0.000 3.438 ( -0.000 0.000 0.000) 0.000 3.438 ( -0.000 0.000 0.000) 0.000 4.415 ( -0.000 0.000 0.000) 0.000 4.445 ( -0.000 0.000 0.000) 0.000 4.445 ( -0.000 0.000 0.000) 0.000 4.447 ( 0.000 -0.000 -0.000) 0.000 4.447 ( 0.000 -0.000 -0.000) 0.000 4.523 ( -0.000 0.000 0.000) 0.000 6.788 ( -0.000 0.000 0.000) 0.000 6.788 ( -0.000 0.000 0.000) 0.000 7.899 ( -0.000 0.000 0.000) 0.000 7.899 ( -0.000 0.000 0.000) 0.000 8.207 ( -0.000 0.000 0.000) 0.000 9.004 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/29) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( -0.000 0.000 13.345) 13.345 0.333 ( -0.000 0.000 13.345) 13.345 0.599 ( -0.000 0.000 23.591) 23.591 1.394 ( 0.000 -0.000 -0.767) 0.767 1.394 ( 0.000 -0.000 -0.767) 0.767 1.394 ( 0.000 -0.000 -0.615) 0.615 1.771 ( 0.000 -0.000 -1.200) 1.200 1.771 ( 0.000 -0.000 -1.200) 1.200 1.816 ( -0.000 0.000 0.724) 0.724 1.896 ( -0.000 0.000 4.333) 4.333 1.896 ( -0.000 0.000 4.333) 4.333 2.238 ( 0.000 -0.000 -1.083) 1.083 3.368 ( -0.000 0.000 0.512) 0.512 3.368 ( -0.000 0.000 0.512) 0.512 3.375 ( -0.000 0.000 1.032) 1.032 4.392 ( 0.000 -0.000 -0.101) 0.101 4.392 ( 0.000 -0.000 -0.101) 0.101 4.411 ( -0.000 0.000 1.130) 1.130 4.458 ( 0.000 -0.000 -0.807) 0.807 4.458 ( 0.000 -0.000 -0.807) 0.807 4.485 ( -0.000 0.000 1.292) 1.292 6.948 ( 0.000 -0.000 -0.947) 0.947 6.967 ( -0.000 0.000 0.139) 0.139 8.028 ( 0.000 -0.000 -1.294) 1.294 8.028 ( 0.000 -0.000 -1.294) 1.294 8.256 ( 0.000 -0.000 -0.882) 0.882 9.248 ( 0.000 -0.000 -9.312) 9.312 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 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 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( -6.172 6.172 9.896) 13.196 0.596 ( -7.396 7.396 10.239) 14.637 0.882 ( -0.833 0.833 20.161) 20.195 1.368 ( 0.952 -0.952 -1.685) 2.157 1.371 ( 1.053 -1.053 -1.233) 1.933 1.391 ( -0.673 0.673 -0.926) 1.328 1.788 ( -2.373 2.373 -0.560) 3.402 1.798 ( -2.718 2.718 -0.886) 3.945 1.852 ( -1.970 1.970 1.192) 3.030 1.960 ( -0.559 0.559 4.329) 4.401 1.971 ( -1.249 1.249 3.592) 4.003 2.169 ( 3.893 -3.893 -1.183) 5.631 3.362 ( 0.692 -0.692 0.568) 1.131 3.384 ( -0.652 0.652 0.630) 1.117 3.402 ( -0.656 0.656 1.325) 1.617 4.394 ( -0.233 0.233 -0.048) 0.333 4.398 ( -0.545 0.545 -0.115) 0.779 4.425 ( -0.125 0.125 0.776) 0.796 4.448 ( -0.101 0.101 -1.043) 1.052 4.458 ( -0.643 0.643 -0.851) 1.245 4.498 ( 0.274 -0.274 1.527) 1.575 6.900 ( 2.705 -2.705 -0.050) 3.825 6.943 ( 1.982 -1.982 0.204) 2.810 7.991 ( 1.358 -1.358 -1.258) 2.296 7.995 ( 1.147 -1.147 -1.567) 2.255 8.240 ( 0.329 -0.329 -0.812) 0.936 9.122 ( -0.464 0.464 -12.483) 12.500 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 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 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -5.246 5.246 6.590) 9.923 0.876 ( -5.632 5.632 7.617) 11.021 1.132 ( -2.500 2.500 14.231) 14.663 1.313 ( 1.363 -1.363 -2.240) 2.955 1.319 ( 1.278 -1.278 -1.221) 2.181 1.404 ( -0.743 0.743 0.129) 1.059 1.838 ( -1.321 1.321 -4.485) 4.858 1.851 ( -3.467 3.467 -1.857) 5.243 1.939 ( -2.809 2.809 3.033) 4.997 1.977 ( 2.823 -2.823 -0.387) 4.011 2.016 ( -0.208 0.208 2.979) 2.994 2.094 ( 1.384 -1.384 2.844) 3.453 3.352 ( 0.716 -0.716 0.669) 1.213 3.411 ( -0.856 0.856 0.557) 1.332 3.431 ( -0.377 0.377 0.954) 1.093 4.403 ( -0.410 0.410 0.154) 0.600 4.414 ( -0.883 0.883 -0.103) 1.252 4.431 ( -0.334 0.334 -0.789) 0.919 4.440 ( -0.255 0.255 -0.914) 0.982 4.462 ( 0.001 -0.001 0.041) 0.041 4.511 ( -0.063 0.063 0.958) 0.962 6.842 ( 2.483 -2.483 1.626) 3.870 6.883 ( 2.937 -2.937 0.219) 4.159 7.943 ( 1.455 -1.455 -1.323) 2.446 7.946 ( 1.471 -1.471 0.037) 2.081 8.224 ( 0.460 -0.460 -0.152) 0.668 8.981 ( -1.113 1.113 -12.699) 12.796 ======================= Grid point 13 (9/29) ======================= q-point: ( 0.50 0.12 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 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( -1.888 1.888 3.600) 4.482 1.025 ( 0.159 -0.159 5.025) 5.030 1.210 ( 0.270 -0.270 -2.421) 2.451 1.262 ( 0.489 -0.489 -1.430) 1.588 1.387 ( 1.194 -1.194 6.764) 6.972 1.476 ( -6.111 6.111 4.205) 9.611 1.680 ( 5.972 -5.972 -6.560) 10.695 1.898 ( -2.629 2.629 -2.867) 4.695 1.955 ( -1.011 1.011 -1.994) 2.453 2.020 ( 0.561 -0.561 2.078) 2.224 2.053 ( -1.401 1.401 2.313) 3.045 2.096 ( 1.563 -1.563 1.620) 2.740 3.346 ( 0.573 -0.573 0.909) 1.217 3.434 ( -0.500 0.500 0.392) 0.808 3.440 ( 0.116 -0.116 -0.016) 0.164 4.411 ( -0.151 0.151 -0.468) 0.515 4.428 ( -0.558 0.558 -1.179) 1.418 4.434 ( -0.757 0.757 -0.070) 1.072 4.440 ( -0.400 0.400 -0.406) 0.697 4.458 ( 0.443 -0.443 0.390) 0.738 4.520 ( -0.084 0.084 -0.075) 0.141 6.818 ( 2.259 -2.259 0.086) 3.195 6.828 ( 1.356 -1.356 3.811) 4.266 7.903 ( 0.676 -0.676 -0.629) 1.144 7.929 ( 1.088 -1.088 2.308) 2.774 8.215 ( 0.388 -0.388 0.383) 0.669 8.894 ( -3.624 3.624 -10.171) 11.389 ======================= Grid point 14 (10/29) ======================= q-point: (-0.38 0.12 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 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 5.826 -5.826 -1.658) 8.404 0.982 ( 3.198 -3.198 0.101) 4.524 1.216 ( -0.445 0.445 -0.459) 0.779 1.275 ( -1.689 1.689 0.757) 2.505 1.336 ( 6.668 -6.668 -1.332) 9.523 1.445 ( 2.342 -2.342 -1.102) 3.490 1.755 ( -6.728 6.728 4.694) 10.609 1.905 ( -0.769 0.769 -2.818) 3.020 1.936 ( -0.824 0.824 -3.871) 4.042 1.989 ( 2.246 -2.246 -0.287) 3.189 2.053 ( 2.623 -2.623 0.031) 3.709 2.096 ( 0.753 -0.753 2.086) 2.343 3.347 ( 0.334 -0.334 1.061) 1.162 3.426 ( 0.488 -0.488 -0.956) 1.179 3.441 ( 0.271 -0.271 0.182) 0.424 4.400 ( -0.203 0.203 -1.535) 1.561 4.428 ( -0.060 0.060 -0.342) 0.353 4.445 ( -0.037 0.037 -0.014) 0.054 4.449 ( -0.492 0.492 0.105) 0.704 4.454 ( 0.359 -0.359 0.600) 0.786 4.511 ( 0.126 -0.126 -1.085) 1.099 6.787 ( 0.153 -0.153 -0.089) 0.234 6.863 ( 0.280 -0.280 4.891) 4.907 7.900 ( -0.705 0.705 0.094) 1.001 7.948 ( 0.504 -0.504 3.886) 3.951 8.215 ( -0.039 0.039 0.265) 0.271 8.921 ( -6.490 6.490 -5.870) 10.895 ======================= Grid point 15 (11/29) ======================= q-point: (-0.25 0.12 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 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 8.223 -8.223 -5.160) 12.723 0.849 ( 6.967 -6.967 -0.999) 9.904 1.006 ( 11.789 -11.789 -1.940) 16.784 1.320 ( -2.579 2.579 0.069) 3.647 1.333 ( -1.822 1.822 0.854) 2.715 1.417 ( 1.098 -1.098 0.720) 1.711 1.821 ( 0.085 -0.085 -4.314) 4.315 1.870 ( 1.168 -1.168 -1.808) 2.450 1.920 ( 2.613 -2.613 -0.680) 3.758 1.979 ( 2.474 -2.474 -0.605) 3.551 2.023 ( -5.027 5.027 3.045) 7.734 2.065 ( 3.161 -3.161 0.872) 4.554 3.354 ( 0.112 -0.112 0.951) 0.964 3.398 ( 0.594 -0.594 -1.221) 1.481 3.426 ( 0.998 -0.998 0.002) 1.412 4.390 ( -0.264 0.264 -0.972) 1.041 4.419 ( 0.485 -0.485 -0.136) 0.699 4.437 ( 0.640 -0.640 0.025) 0.906 4.456 ( 0.061 -0.061 0.550) 0.557 4.462 ( -0.310 0.310 0.236) 0.498 4.492 ( 0.178 -0.178 -1.229) 1.255 6.811 ( -2.089 2.089 -0.109) 2.956 6.920 ( -0.334 0.334 3.723) 3.753 7.935 ( -1.803 1.803 0.347) 2.574 7.989 ( -0.143 0.143 3.019) 3.026 8.226 ( -0.639 0.639 0.144) 0.915 9.049 ( -7.493 7.493 -2.079) 10.798 ======================= Grid point 16 (12/29) ======================= q-point: (-0.12 0.12 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 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 9.710 -9.710 -0.000) 13.732 0.627 ( 10.470 -10.470 -0.000) 14.807 0.685 ( 13.304 -13.304 -0.000) 18.815 1.375 ( -1.166 1.166 0.000) 1.649 1.376 ( -1.645 1.645 0.000) 2.326 1.402 ( 0.378 -0.378 -0.000) 0.535 1.779 ( 0.490 -0.490 -0.000) 0.693 1.821 ( 1.621 -1.621 -0.000) 2.293 1.857 ( 2.029 -2.029 -0.000) 2.869 1.911 ( 2.241 -2.241 -0.000) 3.169 1.977 ( 4.132 -4.132 -0.000) 5.844 2.158 ( -3.811 3.811 0.000) 5.389 3.361 ( -0.014 0.014 0.000) 0.020 3.374 ( 0.489 -0.489 -0.000) 0.692 3.397 ( 1.210 -1.210 -0.000) 1.712 4.390 ( -0.190 0.190 0.000) 0.269 4.406 ( 0.486 -0.486 -0.000) 0.687 4.418 ( 0.841 -0.841 -0.000) 1.189 4.462 ( -0.177 0.177 0.000) 0.250 4.468 ( -0.092 0.092 0.000) 0.130 4.478 ( 0.271 -0.271 -0.000) 0.384 6.875 ( -2.954 2.954 0.000) 4.178 6.955 ( -0.407 0.407 0.000) 0.576 7.987 ( -2.012 2.012 0.000) 2.845 8.019 ( -0.689 0.689 0.000) 0.975 8.245 ( -0.781 0.781 0.000) 1.104 9.208 ( -6.066 6.066 0.000) 8.579 ======================= Grid point 19 (13/29) ======================= q-point: ( 0.25 0.25 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 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( -0.000 0.000 11.849) 11.849 0.642 ( -0.000 0.000 11.849) 11.849 1.129 ( -0.000 0.000 19.623) 19.623 1.355 ( 0.000 -0.000 -2.580) 2.580 1.355 ( 0.000 -0.000 -2.580) 2.580 1.372 ( 0.000 -0.000 -1.147) 1.147 1.749 ( 0.000 -0.000 -0.656) 0.656 1.749 ( 0.000 -0.000 -0.656) 0.656 1.838 ( -0.000 0.000 1.011) 1.011 2.016 ( -0.000 0.000 5.112) 5.112 2.016 ( -0.000 0.000 5.112) 5.112 2.188 ( 0.000 -0.000 -3.235) 3.235 3.385 ( -0.000 0.000 0.831) 0.831 3.385 ( -0.000 0.000 0.831) 0.831 3.407 ( -0.000 0.000 1.444) 1.444 4.389 ( 0.000 -0.000 -0.117) 0.117 4.389 ( 0.000 -0.000 -0.117) 0.117 4.432 ( 0.000 -0.000 -1.266) 1.266 4.432 ( 0.000 -0.000 -1.266) 1.266 4.432 ( -0.000 0.000 0.265) 0.265 4.526 ( -0.000 0.000 1.878) 1.878 6.958 ( -0.000 0.000 2.730) 2.730 6.971 ( -0.000 0.000 0.196) 0.196 7.989 ( 0.000 -0.000 -1.748) 1.748 7.989 ( 0.000 -0.000 -1.748) 1.748 8.232 ( 0.000 -0.000 -0.973) 0.973 8.928 ( 0.000 -0.000 -16.368) 16.368 ======================= Grid point 20 (14/29) ======================= q-point: ( 0.38 0.25 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 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( -2.950 2.950 9.543) 10.415 0.844 ( -4.699 4.699 9.734) 11.786 1.290 ( 0.766 -0.766 6.551) 6.640 1.307 ( 0.778 -0.778 -3.422) 3.594 1.332 ( 1.789 -1.789 -0.415) 2.564 1.391 ( -1.653 1.653 5.904) 6.350 1.762 ( -1.314 1.314 -1.662) 2.493 1.762 ( -1.745 1.745 -1.304) 2.791 1.891 ( -3.025 3.025 1.700) 4.604 2.045 ( 2.591 -2.591 0.595) 3.712 2.069 ( 0.487 -0.487 4.160) 4.217 2.133 ( 0.362 -0.362 -0.762) 0.918 3.383 ( 0.789 -0.789 1.038) 1.524 3.402 ( -0.510 0.510 0.777) 1.060 3.432 ( -0.428 0.428 0.971) 1.144 4.393 ( -0.426 0.426 -0.004) 0.602 4.395 ( -0.550 0.550 -0.116) 0.787 4.412 ( 0.136 -0.136 -1.422) 1.435 4.420 ( -0.275 0.275 -1.117) 1.183 4.445 ( -0.862 0.862 -0.587) 1.353 4.539 ( 0.654 -0.654 1.624) 1.869 6.948 ( 1.959 -1.959 0.185) 2.777 6.964 ( 3.333 -3.333 5.592) 7.314 7.956 ( 0.946 -0.946 -1.475) 1.992 7.970 ( 0.103 -0.103 -0.132) 0.197 8.225 ( -0.201 0.201 -0.433) 0.518 8.742 ( -1.981 1.981 -17.813) 18.032 ======================= Grid point 21 (15/29) ======================= q-point: ( 0.50 0.25 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 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -2.218 2.218 6.452) 7.174 1.050 ( -3.312 3.312 6.066) 7.664 1.247 ( 0.440 -0.440 -3.224) 3.283 1.257 ( 3.707 -3.707 -0.629) 5.280 1.363 ( -4.766 4.766 -0.425) 6.753 1.513 ( 0.650 -0.650 10.620) 10.660 1.723 ( 2.601 -2.601 -3.645) 5.179 1.796 ( -2.695 2.695 -2.150) 4.375 1.935 ( 2.458 -2.458 -4.142) 5.407 2.005 ( -3.802 3.802 2.088) 5.768 2.086 ( 1.484 -1.484 2.264) 3.088 2.143 ( 0.619 -0.619 1.431) 1.677 3.378 ( 0.791 -0.791 1.261) 1.685 3.425 ( -0.661 0.661 0.551) 1.085 3.442 ( 0.105 -0.105 -0.011) 0.148 4.390 ( -0.076 0.076 -1.833) 1.836 4.409 ( -0.584 0.584 0.303) 0.880 4.412 ( -0.896 0.896 -0.158) 1.276 4.420 ( -0.616 0.616 -0.553) 1.033 4.456 ( -0.654 0.654 -0.660) 1.136 4.534 ( 0.969 -0.969 0.758) 1.566 6.887 ( 2.977 -2.977 0.108) 4.212 6.948 ( 3.542 -3.542 5.976) 7.798 7.915 ( 1.041 -1.041 -0.854) 1.703 7.991 ( 0.351 -0.351 4.267) 4.296 8.227 ( 0.110 -0.110 0.185) 0.242 8.612 ( -5.219 5.219 -16.375) 17.962 ======================= Grid point 22 (16/29) ======================= q-point: (-0.38 0.25 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 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 1.541 -1.541 1.970) 2.937 1.116 ( 5.974 -5.974 1.357) 8.557 1.171 ( -1.920 1.920 0.152) 2.720 1.234 ( -1.770 1.770 -0.742) 2.611 1.462 ( -1.839 1.839 -0.076) 2.601 1.513 ( 7.599 -7.599 -1.030) 10.795 1.688 ( -3.071 3.071 6.614) 7.912 1.837 ( -2.392 2.392 -1.610) 3.746 1.851 ( -0.622 0.622 -6.069) 6.133 2.051 ( 2.508 -2.508 0.632) 3.602 2.102 ( -1.996 1.996 1.173) 3.056 2.119 ( 2.247 -2.247 0.415) 3.205 3.375 ( 0.685 -0.685 1.162) 1.513 3.428 ( 0.576 -0.576 -0.747) 1.106 3.443 ( -0.316 0.316 0.245) 0.509 4.374 ( -0.253 0.253 -1.260) 1.310 4.423 ( -0.271 0.271 0.146) 0.410 4.431 ( -0.880 0.880 -0.117) 1.250 4.435 ( -0.680 0.680 -0.051) 0.963 4.465 ( -0.430 0.430 0.099) 0.617 4.511 ( 1.062 -1.062 -0.384) 1.550 6.819 ( 2.361 -2.361 0.002) 3.338 6.941 ( 1.866 -1.866 3.630) 4.488 7.893 ( 0.198 -0.198 -0.221) 0.357 8.034 ( 1.666 -1.666 5.489) 5.973 8.214 ( 0.280 -0.280 -1.045) 1.117 8.633 ( -9.121 9.121 -8.509) 15.452 ======================= Grid point 23 (17/29) ======================= q-point: (-0.25 0.25 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 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( 8.589 -8.589 -0.000) 12.147 0.984 ( 4.429 -4.429 -0.000) 6.263 1.245 ( -3.132 3.132 0.000) 4.430 1.271 ( 10.427 -10.427 -0.000) 14.746 1.288 ( -2.304 2.304 0.000) 3.258 1.462 ( 1.654 -1.654 -0.000) 2.339 1.791 ( -0.469 0.469 0.000) 0.663 1.866 ( -0.702 0.702 0.000) 0.993 1.893 ( -6.355 6.355 0.000) 8.987 1.985 ( 2.945 -2.945 -0.000) 4.165 2.052 ( 3.213 -3.213 -0.000) 4.544 2.123 ( 0.911 -0.911 -0.000) 1.288 3.369 ( 0.452 -0.452 -0.000) 0.639 3.405 ( 0.714 -0.714 -0.000) 1.009 3.444 ( 0.390 -0.390 -0.000) 0.551 4.374 ( -0.383 0.383 0.000) 0.542 4.426 ( 0.085 -0.085 -0.000) 0.120 4.444 ( -0.069 0.069 0.000) 0.098 4.451 ( -0.676 0.676 0.000) 0.957 4.477 ( 1.053 -1.053 -0.000) 1.490 4.479 ( -0.354 0.354 0.000) 0.501 6.786 ( 0.214 -0.214 -0.000) 0.302 6.940 ( 0.229 -0.229 -0.000) 0.324 7.902 ( -0.995 0.995 0.000) 1.407 8.027 ( 1.398 -1.398 -0.000) 1.978 8.210 ( -0.496 0.496 0.000) 0.702 8.819 ( -9.455 9.455 0.000) 13.371 ======================= Grid point 28 (18/29) ======================= q-point: ( 0.38 0.38 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 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( -0.000 0.000 9.685) 9.685 0.905 ( -0.000 0.000 9.685) 9.685 1.264 ( 0.000 -0.000 -4.969) 4.969 1.264 ( 0.000 -0.000 -4.969) 4.969 1.344 ( 0.000 -0.000 -1.017) 1.017 1.546 ( -0.000 0.000 14.537) 14.537 1.738 ( 0.000 -0.000 -0.255) 0.255 1.738 ( 0.000 -0.000 -0.255) 0.255 1.860 ( -0.000 0.000 0.707) 0.707 2.071 ( 0.000 -0.000 -6.502) 6.502 2.125 ( -0.000 0.000 3.400) 3.400 2.125 ( -0.000 0.000 3.400) 3.400 3.405 ( -0.000 0.000 0.689) 0.689 3.405 ( -0.000 0.000 0.689) 0.689 3.438 ( -0.000 0.000 1.011) 1.011 4.386 ( 0.000 -0.000 -0.173) 0.173 4.386 ( 0.000 -0.000 -0.173) 0.173 4.403 ( 0.000 -0.000 -0.891) 0.891 4.403 ( 0.000 -0.000 -0.891) 0.891 4.419 ( 0.000 -0.000 -1.078) 1.078 4.567 ( -0.000 0.000 1.363) 1.363 6.975 ( -0.000 0.000 0.139) 0.139 7.101 ( -0.000 0.000 8.397) 8.397 7.952 ( 0.000 -0.000 -1.174) 1.174 7.952 ( 0.000 -0.000 -1.174) 1.174 8.213 ( 0.000 -0.000 -0.476) 0.476 8.501 ( 0.000 -0.000 -17.040) 17.040 ======================= Grid point 29 (19/29) ======================= q-point: ( 0.50 0.38 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 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( -1.150 1.150 7.736) 7.905 1.055 ( -2.517 2.517 7.291) 8.113 1.198 ( -0.146 0.146 -5.533) 5.537 1.223 ( -2.715 2.715 -4.795) 6.143 1.324 ( 1.052 -1.052 -0.546) 1.584 1.677 ( 1.823 -1.823 9.752) 10.087 1.736 ( 0.443 -0.443 0.700) 0.939 1.737 ( -0.595 0.595 -0.616) 1.043 1.923 ( -3.882 3.882 0.731) 5.538 1.942 ( 2.965 -2.965 -7.131) 8.272 2.144 ( 1.048 -1.048 1.660) 2.226 2.162 ( -0.236 0.236 1.301) 1.344 3.406 ( 0.434 -0.434 0.645) 0.890 3.417 ( -0.440 0.440 0.378) 0.728 3.446 ( 0.150 -0.150 0.231) 0.314 4.377 ( 0.380 -0.380 -0.846) 1.002 4.391 ( -0.564 0.564 -0.219) 0.827 4.399 ( -0.455 0.455 0.191) 0.671 4.401 ( -0.435 0.435 -0.318) 0.693 4.424 ( -0.976 0.976 -0.802) 1.597 4.569 ( 0.890 -0.890 0.684) 1.432 6.952 ( 1.968 -1.968 0.070) 2.784 7.130 ( 4.812 -4.812 5.732) 8.898 7.930 ( 0.795 -0.795 -0.582) 1.266 8.012 ( -4.188 4.188 4.183) 7.251 8.219 ( -0.739 0.739 -0.126) 1.052 8.321 ( -0.847 0.847 -14.456) 14.506 ======================= Grid point 30 (20/29) ======================= q-point: (-0.38 0.38 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 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 0.811 -0.811 -0.000) 1.147 1.131 ( -1.144 1.144 0.000) 1.617 1.174 ( -2.039 2.039 0.000) 2.884 1.260 ( 4.125 -4.125 -0.000) 5.833 1.335 ( -6.954 6.954 0.000) 9.835 1.655 ( 4.104 -4.104 -0.000) 5.804 1.766 ( 0.210 -0.210 -0.000) 0.297 1.766 ( -2.224 2.224 0.000) 3.145 1.786 ( 3.247 -3.247 -0.000) 4.593 2.032 ( -4.100 4.100 0.000) 5.798 2.114 ( 2.076 -2.076 -0.000) 2.936 2.162 ( 0.943 -0.943 -0.000) 1.333 3.399 ( 0.586 -0.586 -0.000) 0.829 3.433 ( -0.593 0.593 0.000) 0.839 3.437 ( 0.538 -0.538 -0.000) 0.761 4.364 ( 0.099 -0.099 -0.000) 0.140 4.408 ( -0.911 0.911 0.000) 1.288 4.415 ( -0.784 0.784 0.000) 1.109 4.415 ( -0.540 0.540 0.000) 0.763 4.443 ( -1.003 1.003 0.000) 1.419 4.544 ( 1.411 -1.411 -0.000) 1.995 6.889 ( 3.007 -3.007 -0.000) 4.253 7.042 ( 4.397 -4.397 -0.000) 6.218 7.905 ( 0.865 -0.865 -0.000) 1.223 8.147 ( 2.923 -2.923 -0.000) 4.133 8.196 ( -0.771 0.771 0.000) 1.090 8.323 ( -9.873 9.873 0.000) 13.963 ======================= Grid point 40 (21/29) ======================= q-point: (-0.50 -0.50 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 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -0.000 0.000 0.000) 0.000 1.107 ( -0.000 0.000 0.000) 0.000 1.119 ( 0.000 -0.000 -0.000) 0.000 1.119 ( 0.000 -0.000 -0.000) 0.000 1.330 ( -0.000 0.000 0.000) 0.000 1.735 ( -0.000 0.000 0.000) 0.000 1.735 ( -0.000 0.000 0.000) 0.000 1.804 ( -0.000 0.000 0.000) 0.000 1.869 ( -0.000 0.000 0.000) 0.000 1.909 ( 0.000 -0.000 -0.000) 0.000 2.168 ( -0.000 0.000 0.000) 0.000 2.168 ( -0.000 0.000 0.000) 0.000 3.414 ( -0.000 0.000 0.000) 0.000 3.414 ( -0.000 0.000 0.000) 0.000 3.451 ( -0.000 0.000 0.000) 0.000 4.382 ( -0.000 0.000 0.000) 0.000 4.382 ( -0.000 0.000 0.000) 0.000 4.394 ( -0.000 0.000 0.000) 0.000 4.394 ( -0.000 0.000 0.000) 0.000 4.402 ( -0.000 0.000 0.000) 0.000 4.585 ( -0.000 0.000 0.000) 0.000 6.977 ( -0.000 0.000 0.000) 0.000 7.249 ( -0.000 0.000 0.000) 0.000 7.937 ( -0.000 0.000 0.000) 0.000 7.937 ( -0.000 0.000 0.000) 0.000 8.219 ( 0.000 -0.000 -0.000) 0.000 8.234 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 90 (22/29) ======================= q-point: ( 0.38 0.25 0.12) 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 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( -0.000 6.756 10.472) 12.462 0.803 ( -0.000 10.101 7.579) 12.628 1.117 ( -0.000 1.171 16.756) 16.797 1.318 ( 0.000 -2.593 -2.989) 3.957 1.346 ( 0.000 -2.069 -1.107) 2.346 1.401 ( -0.000 2.843 -0.441) 2.877 1.769 ( -0.000 1.515 -1.497) 2.130 1.826 ( -0.000 3.925 -1.245) 4.118 1.896 ( -0.000 3.925 1.814) 4.324 2.015 ( 0.000 -1.147 -0.218) 1.167 2.015 ( -0.000 0.160 5.103) 5.105 2.126 ( 0.000 -3.264 0.325) 3.281 3.371 ( -0.000 -0.539 0.790) 0.956 3.391 ( -0.000 0.433 0.801) 0.911 3.426 ( -0.000 0.966 1.050) 1.427 4.384 ( 0.000 -0.372 -0.205) 0.425 4.412 ( -0.000 1.309 0.199) 1.324 4.427 ( 0.000 0.453 -0.816) 0.933 4.440 ( 0.000 0.635 -1.505) 1.634 4.456 ( -0.000 0.967 0.042) 0.968 4.510 ( -0.000 -1.236 1.629) 2.045 6.861 ( 0.000 -5.711 1.836) 5.999 6.954 ( 0.000 -0.943 0.530) 1.082 7.947 ( 0.000 -2.384 -1.069) 2.613 7.999 ( 0.000 0.823 -0.847) 1.181 8.227 ( 0.000 -0.603 -0.575) 0.834 8.942 ( 0.000 -0.854 -14.919) 14.943 ======================= Grid point 91 (23/29) ======================= q-point: ( 0.50 0.25 0.12) 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 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( -0.928 6.566 7.213) 9.798 0.991 ( -1.684 4.955 6.017) 7.974 1.239 ( 1.034 -3.127 -1.717) 3.714 1.288 ( 1.582 -1.585 -0.334) 2.264 1.340 ( -2.989 4.357 8.236) 9.785 1.440 ( 1.135 2.322 2.126) 3.346 1.765 ( 0.085 -0.749 -4.047) 4.117 1.839 ( -1.127 1.880 -2.900) 3.635 1.927 ( -0.172 -5.533 -2.171) 5.946 1.984 ( -1.811 3.564 2.630) 4.786 2.072 ( 1.157 0.884 3.635) 3.916 2.125 ( 0.616 -0.239 1.054) 1.244 3.369 ( 1.065 -0.227 1.029) 1.498 3.414 ( -0.970 0.534 0.705) 1.313 3.443 ( 0.100 0.310 0.305) 0.446 4.384 ( -1.232 -0.495 -0.144) 1.336 4.414 ( 0.009 0.360 -1.401) 1.447 4.429 ( -0.288 0.499 -1.396) 1.510 4.436 ( 0.110 1.376 0.024) 1.381 4.469 ( 0.325 0.843 0.260) 0.940 4.511 ( -0.431 -1.416 0.954) 1.761 6.828 ( 0.136 -3.764 2.654) 4.608 6.933 ( 3.650 -0.709 1.953) 4.200 7.917 ( 0.299 -1.663 0.619) 1.799 7.991 ( 3.199 1.550 0.454) 3.584 8.219 ( -0.412 -0.533 0.067) 0.677 8.767 ( -4.679 -1.556 -14.870) 15.666 ======================= Grid point 92 (24/29) ======================= q-point: (-0.38 0.25 0.12) 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 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 2.284 0.000 2.284) 3.229 1.101 ( 3.207 0.000 3.207) 4.536 1.171 ( -1.173 -0.000 -1.173) 1.659 1.250 ( -0.036 -0.000 -0.036) 0.051 1.453 ( 0.028 0.000 0.028) 0.040 1.536 ( 2.853 0.000 2.853) 4.035 1.633 ( 0.693 -0.000 0.693) 0.980 1.862 ( -1.979 -0.000 -1.979) 2.799 1.877 ( -3.658 0.000 -3.658) 5.173 2.059 ( 1.583 0.000 1.583) 2.239 2.080 ( 0.179 0.000 0.179) 0.254 2.119 ( 1.345 -0.000 1.345) 1.902 3.367 ( 1.191 0.000 1.191) 1.685 3.436 ( -0.119 0.000 -0.119) 0.168 3.439 ( -0.028 0.000 -0.028) 0.040 4.397 ( -0.461 0.342 -1.807) 1.896 4.397 ( -1.458 -0.342 -0.112) 1.502 4.426 ( -0.935 -0.000 -0.935) 1.322 4.444 ( 0.193 0.000 0.193) 0.273 4.474 ( 0.878 0.000 0.878) 1.241 4.511 ( -0.381 0.000 -0.381) 0.539 6.824 ( 1.130 0.000 1.130) 1.598 6.914 ( 4.225 0.000 4.225) 5.976 7.911 ( 1.186 0.000 1.186) 1.678 7.980 ( 2.718 0.000 2.718) 3.844 8.221 ( 0.147 0.000 0.147) 0.209 8.689 ( -11.178 0.000 -11.178) 15.808 ======================= Grid point 100 (25/29) ======================= q-point: ( 0.50 0.38 0.12) 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 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -0.000 4.486 8.212) 9.357 0.991 ( -0.000 5.250 7.550) 9.196 1.235 ( 0.000 -2.074 -3.811) 4.339 1.306 ( -0.000 3.841 -2.657) 4.670 1.326 ( 0.000 -1.670 -0.492) 1.741 1.528 ( -0.000 -0.545 12.079) 12.091 1.719 ( 0.000 -0.096 -2.126) 2.128 1.787 ( -0.000 2.222 -1.367) 2.609 1.940 ( -0.000 4.829 1.501) 5.057 1.971 ( 0.000 -6.376 -4.175) 7.621 2.124 ( -0.000 0.043 3.440) 3.440 2.137 ( -0.000 -0.185 0.646) 0.672 3.396 ( -0.000 -0.489 1.116) 1.218 3.410 ( -0.000 0.386 0.677) 0.779 3.444 ( -0.000 0.216 0.304) 0.373 4.381 ( 0.000 -0.433 -0.060) 0.437 4.394 ( 0.000 0.017 -1.448) 1.448 4.405 ( 0.000 0.158 -1.247) 1.257 4.418 ( -0.000 1.873 0.258) 1.890 4.449 ( -0.000 1.749 -0.664) 1.871 4.546 ( 0.000 -1.681 1.183) 2.055 6.917 ( 0.000 -4.818 1.137) 4.950 7.023 ( -0.000 -3.345 5.788) 6.685 7.956 ( -0.000 -0.307 2.602) 2.620 7.982 ( -0.000 2.416 -0.503) 2.467 8.219 ( 0.000 -0.133 -0.149) 0.199 8.528 ( 0.000 1.474 -17.866) 17.926 ======================= Grid point 101 (26/29) ======================= q-point: ( 0.62 0.38 0.12) 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 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 1.158 2.245 4.489) 5.151 1.117 ( -1.246 2.189 3.178) 4.055 1.176 ( -0.600 -1.975 -2.626) 3.340 1.285 ( 3.467 -1.047 0.566) 3.665 1.364 ( -3.681 6.084 -1.937) 7.370 1.638 ( 1.596 -0.725 7.757) 7.953 1.684 ( 1.590 -2.638 -0.694) 3.157 1.783 ( -1.353 0.936 -1.479) 2.212 1.842 ( 0.114 -3.227 -5.179) 6.103 2.033 ( -2.591 4.265 1.123) 5.115 2.111 ( 1.783 -2.008 -0.027) 2.685 2.155 ( 0.515 -0.479 1.299) 1.477 3.397 ( 0.977 -0.225 1.032) 1.439 3.428 ( -0.757 0.450 0.380) 0.959 3.440 ( 0.272 -0.360 -0.454) 0.641 4.374 ( 0.266 0.167 -1.060) 1.106 4.386 ( -1.247 -0.487 0.150) 1.348 4.400 ( -1.189 -0.010 -0.908) 1.496 4.440 ( 0.284 1.401 0.171) 1.440 4.468 ( 0.216 2.356 -0.181) 2.373 4.529 ( 0.362 -2.244 0.426) 2.313 6.870 ( 1.016 -3.235 0.570) 3.439 7.024 ( 3.372 -2.257 3.675) 5.475 7.956 ( 5.080 1.940 1.126) 5.553 8.052 ( -0.920 -0.686 6.371) 6.474 8.220 ( -0.355 -0.477 -0.465) 0.754 8.386 ( -8.301 2.911 -14.200) 16.704 ======================= Grid point 102 (27/29) ======================= q-point: (-0.25 0.38 0.12) 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 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 3.753 -1.678 -0.000) 4.111 1.101 ( 4.105 -6.153 -0.000) 7.396 1.177 ( -2.265 2.412 0.000) 3.309 1.265 ( 1.363 2.950 0.000) 3.250 1.427 ( -2.170 -2.743 -0.000) 3.497 1.543 ( 8.393 -2.713 -0.000) 8.820 1.743 ( -2.891 -1.493 -0.000) 3.254 1.770 ( -2.620 2.975 0.000) 3.964 1.839 ( -1.813 3.231 0.000) 3.705 2.049 ( 2.150 -3.636 -0.000) 4.224 2.110 ( -1.787 2.082 0.000) 2.744 2.133 ( 2.734 -0.886 -0.000) 2.874 3.390 ( 1.134 -0.091 -0.000) 1.138 3.422 ( 0.622 -0.614 -0.000) 0.874 3.444 ( -0.413 0.240 0.000) 0.478 4.369 ( 0.002 0.437 0.000) 0.437 4.401 ( -1.720 -0.516 -0.000) 1.796 4.411 ( -1.749 -0.262 -0.000) 1.768 4.447 ( 0.346 0.159 0.000) 0.380 4.493 ( 0.700 2.486 0.000) 2.582 4.497 ( 0.450 -2.205 -0.000) 2.251 6.834 ( 2.157 0.271 0.000) 2.174 6.986 ( 3.699 -0.188 -0.000) 3.703 7.927 ( 3.864 1.766 0.000) 4.249 8.061 ( 1.167 -3.755 -0.000) 3.932 8.206 ( 0.067 0.535 0.000) 0.540 8.508 ( -15.000 4.149 0.000) 15.564 ======================= Grid point 109 (28/29) ======================= q-point: (-0.38 -0.50 0.12) 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 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -0.000 1.083 0.000) 1.083 1.128 ( -0.000 0.648 0.000) 0.648 1.130 ( -0.000 0.708 -0.000) 0.708 1.222 ( -0.000 8.025 -0.000) 8.025 1.321 ( 0.000 -0.624 0.000) 0.624 1.689 ( 0.000 -1.630 0.000) 1.630 1.764 ( 0.000 -2.859 -0.000) 2.859 1.767 ( -0.000 1.828 0.000) 1.828 1.837 ( 0.000 -5.199 -0.000) 5.199 1.959 ( -0.000 5.238 0.000) 5.238 2.148 ( 0.000 -1.760 0.000) 1.760 2.168 ( -0.000 0.017 0.000) 0.017 3.413 ( 0.000 -0.058 0.000) 0.058 3.419 ( -0.000 0.373 0.000) 0.373 3.445 ( 0.000 -0.497 0.000) 0.497 4.373 ( 0.000 -0.227 0.000) 0.227 4.382 ( 0.000 -0.003 0.000) 0.003 4.387 ( 0.000 -0.505 -0.000) 0.505 4.423 ( -0.000 1.876 0.000) 1.876 4.437 ( -0.000 2.312 0.000) 2.312 4.561 ( 0.000 -1.862 0.000) 1.862 6.926 ( 0.000 -3.862 0.000) 3.862 7.124 ( 0.000 -5.950 0.000) 5.950 7.976 ( -0.000 3.100 0.000) 3.100 8.084 ( -0.000 8.067 -0.000) 8.067 8.185 ( 0.000 -3.681 0.000) 3.681 8.218 ( 0.000 -0.122 0.000) 0.122 ======================= Grid point 180 (29/29) ======================= q-point: (-0.25 -0.50 0.25) 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 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 0.000 -0.020 0.000) 0.020 1.140 ( -0.000 0.020 0.000) 0.020 1.141 ( 0.000 -0.000 -0.000) 0.000 1.311 ( -0.000 -0.000 0.000) 0.000 1.369 ( 0.000 -0.000 -0.000) 0.000 1.695 ( 0.000 -2.076 0.000) 2.076 1.695 ( -0.000 2.076 0.000) 2.076 1.722 ( 0.000 0.000 -0.000) 0.000 1.805 ( -0.000 -0.000 0.000) 0.000 2.077 ( 0.000 -4.049 0.000) 4.049 2.077 ( -0.000 4.049 0.000) 4.049 2.168 ( -0.000 -0.000 0.000) 0.000 3.412 ( -0.000 -0.000 0.000) 0.000 3.431 ( 0.000 -0.574 0.000) 0.574 3.431 ( -0.000 0.574 0.000) 0.574 4.375 ( 0.000 -0.351 0.000) 0.351 4.375 ( -0.000 0.351 0.000) 0.351 4.382 ( 0.000 -0.000 -0.000) 0.000 4.452 ( -0.000 0.000 0.000) 0.000 4.502 ( 0.000 -2.798 0.000) 2.798 4.502 ( -0.000 2.798 0.000) 2.798 6.859 ( 0.000 -0.000 0.000) 0.000 7.053 ( -0.000 -0.000 0.000) 0.000 8.076 ( 0.000 -4.767 0.000) 4.767 8.076 ( -0.000 4.767 0.000) 4.767 8.204 ( -0.000 0.000 0.000) 0.000 8.208 ( 0.000 -0.000 0.000) 0.000 =================== 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 3/13824 10.0 38.496 38.496 38.496 0.000 -0.000 -0.000 3/13824 20.0 8.051 8.051 8.051 0.000 -0.000 -0.000 3/13824 30.0 4.288 4.288 4.288 0.000 -0.000 -0.000 3/13824 40.0 2.914 2.914 2.914 0.000 -0.000 -0.000 3/13824 50.0 2.213 2.213 2.213 0.000 -0.000 -0.000 3/13824 60.0 1.794 1.794 1.794 0.000 -0.000 -0.000 3/13824 70.0 1.517 1.517 1.517 0.000 -0.000 -0.000 3/13824 80.0 1.322 1.322 1.322 0.000 -0.000 -0.000 3/13824 90.0 1.178 1.178 1.178 0.000 -0.000 -0.000 3/13824 100.0 1.066 1.066 1.066 0.000 -0.000 -0.000 3/13824 110.0 0.977 0.977 0.977 0.000 -0.000 -0.000 3/13824 120.0 0.904 0.904 0.904 0.000 -0.000 -0.000 3/13824 130.0 0.842 0.842 0.842 0.000 -0.000 -0.000 3/13824 140.0 0.789 0.789 0.789 0.000 -0.000 -0.000 3/13824 150.0 0.743 0.743 0.743 0.000 -0.000 -0.000 3/13824 160.0 0.702 0.702 0.702 0.000 -0.000 -0.000 3/13824 170.0 0.666 0.666 0.666 0.000 -0.000 -0.000 3/13824 180.0 0.633 0.633 0.633 0.000 -0.000 -0.000 3/13824 190.0 0.604 0.604 0.604 0.000 -0.000 -0.000 3/13824 200.0 0.577 0.577 0.577 0.000 -0.000 -0.000 3/13824 210.0 0.553 0.553 0.553 0.000 -0.000 -0.000 3/13824 220.0 0.530 0.530 0.530 0.000 -0.000 -0.000 3/13824 230.0 0.510 0.510 0.510 0.000 -0.000 -0.000 3/13824 240.0 0.490 0.490 0.490 0.000 -0.000 -0.000 3/13824 250.0 0.473 0.473 0.473 0.000 -0.000 -0.000 3/13824 260.0 0.456 0.456 0.456 0.000 -0.000 -0.000 3/13824 270.0 0.441 0.441 0.441 0.000 -0.000 -0.000 3/13824 280.0 0.426 0.426 0.426 0.000 -0.000 -0.000 3/13824 290.0 0.413 0.413 0.413 0.000 -0.000 -0.000 3/13824 300.0 0.400 0.400 0.400 0.000 -0.000 -0.000 3/13824 310.0 0.388 0.388 0.388 0.000 -0.000 -0.000 3/13824 320.0 0.377 0.377 0.377 0.000 -0.000 -0.000 3/13824 330.0 0.366 0.366 0.366 0.000 -0.000 -0.000 3/13824 340.0 0.356 0.356 0.356 0.000 -0.000 -0.000 3/13824 350.0 0.347 0.347 0.347 0.000 -0.000 -0.000 3/13824 360.0 0.338 0.338 0.338 0.000 -0.000 -0.000 3/13824 370.0 0.329 0.329 0.329 0.000 -0.000 -0.000 3/13824 380.0 0.321 0.321 0.321 0.000 -0.000 -0.000 3/13824 390.0 0.313 0.313 0.313 0.000 -0.000 -0.000 3/13824 400.0 0.306 0.306 0.306 0.000 -0.000 -0.000 3/13824 410.0 0.299 0.299 0.299 0.000 -0.000 -0.000 3/13824 420.0 0.292 0.292 0.292 0.000 -0.000 -0.000 3/13824 430.0 0.286 0.286 0.286 0.000 -0.000 -0.000 3/13824 440.0 0.280 0.280 0.280 0.000 -0.000 -0.000 3/13824 450.0 0.274 0.274 0.274 0.000 -0.000 -0.000 3/13824 460.0 0.268 0.268 0.268 0.000 -0.000 -0.000 3/13824 470.0 0.263 0.263 0.263 0.000 -0.000 -0.000 3/13824 480.0 0.257 0.257 0.257 0.000 -0.000 -0.000 3/13824 490.0 0.252 0.252 0.252 0.000 -0.000 -0.000 3/13824 500.0 0.247 0.247 0.247 0.000 -0.000 -0.000 3/13824 510.0 0.243 0.243 0.243 0.000 -0.000 -0.000 3/13824 520.0 0.238 0.238 0.238 0.000 -0.000 -0.000 3/13824 530.0 0.234 0.234 0.234 0.000 -0.000 -0.000 3/13824 540.0 0.230 0.230 0.230 0.000 -0.000 -0.000 3/13824 550.0 0.226 0.226 0.226 0.000 -0.000 -0.000 3/13824 560.0 0.222 0.222 0.222 0.000 -0.000 -0.000 3/13824 570.0 0.218 0.218 0.218 0.000 -0.000 -0.000 3/13824 580.0 0.214 0.214 0.214 0.000 -0.000 -0.000 3/13824 590.0 0.211 0.211 0.211 0.000 -0.000 -0.000 3/13824 600.0 0.208 0.208 0.208 0.000 -0.000 -0.000 3/13824 610.0 0.204 0.204 0.204 0.000 -0.000 -0.000 3/13824 620.0 0.201 0.201 0.201 0.000 -0.000 -0.000 3/13824 630.0 0.198 0.198 0.198 0.000 -0.000 -0.000 3/13824 640.0 0.195 0.195 0.195 0.000 -0.000 -0.000 3/13824 650.0 0.192 0.192 0.192 0.000 -0.000 -0.000 3/13824 660.0 0.189 0.189 0.189 0.000 -0.000 -0.000 3/13824 670.0 0.187 0.187 0.187 0.000 -0.000 -0.000 3/13824 680.0 0.184 0.184 0.184 0.000 -0.000 -0.000 3/13824 690.0 0.181 0.181 0.181 0.000 -0.000 -0.000 3/13824 700.0 0.179 0.179 0.179 0.000 -0.000 -0.000 3/13824 710.0 0.176 0.176 0.176 0.000 -0.000 -0.000 3/13824 720.0 0.174 0.174 0.174 0.000 -0.000 -0.000 3/13824 730.0 0.172 0.172 0.172 0.000 -0.000 -0.000 3/13824 740.0 0.169 0.169 0.169 0.000 -0.000 -0.000 3/13824 750.0 0.167 0.167 0.167 0.000 -0.000 -0.000 3/13824 760.0 0.165 0.165 0.165 0.000 -0.000 -0.000 3/13824 770.0 0.163 0.163 0.163 0.000 -0.000 -0.000 3/13824 780.0 0.161 0.161 0.161 0.000 -0.000 -0.000 3/13824 790.0 0.159 0.159 0.159 0.000 -0.000 -0.000 3/13824 800.0 0.157 0.157 0.157 0.000 -0.000 -0.000 3/13824 810.0 0.155 0.155 0.155 0.000 -0.000 -0.000 3/13824 820.0 0.153 0.153 0.153 0.000 -0.000 -0.000 3/13824 830.0 0.151 0.151 0.151 0.000 -0.000 -0.000 3/13824 840.0 0.150 0.150 0.150 0.000 -0.000 -0.000 3/13824 850.0 0.148 0.148 0.148 0.000 -0.000 -0.000 3/13824 860.0 0.146 0.146 0.146 0.000 -0.000 -0.000 3/13824 870.0 0.145 0.145 0.145 0.000 -0.000 -0.000 3/13824 880.0 0.143 0.143 0.143 0.000 -0.000 -0.000 3/13824 890.0 0.141 0.141 0.141 0.000 -0.000 -0.000 3/13824 900.0 0.140 0.140 0.140 0.000 -0.000 -0.000 3/13824 910.0 0.138 0.138 0.138 0.000 -0.000 -0.000 3/13824 920.0 0.137 0.137 0.137 0.000 -0.000 -0.000 3/13824 930.0 0.135 0.135 0.135 0.000 -0.000 -0.000 3/13824 940.0 0.134 0.134 0.134 0.000 -0.000 -0.000 3/13824 950.0 0.133 0.133 0.133 0.000 -0.000 -0.000 3/13824 960.0 0.131 0.131 0.131 0.000 -0.000 -0.000 3/13824 970.0 0.130 0.130 0.130 0.000 -0.000 -0.000 3/13824 980.0 0.129 0.129 0.129 0.000 -0.000 -0.000 3/13824 990.0 0.127 0.127 0.127 0.000 -0.000 -0.000 3/13824 1000.0 0.126 0.126 0.126 0.000 -0.000 -0.000 3/13824 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:34:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|