----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:51:03]------------------------- 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: [2 2 2] 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: 1536 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 3.183339825000001 3.183339825000001 b 3.183339825000001 0.000000000000000 3.183339825000001 c 3.183339825000001 3.183339825000001 0.000000000000000 Atomic positions (fractional): *1 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 *2 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.366679650000002 0.000000000000000 0.000000000000000 b 0.000000000000000 6.366679650000002 0.000000000000000 c 0.000000000000000 0.000000000000000 6.366679650000002 Atomic positions (fractional): *1 S 0.50000000000000 0.00000000000000 0.00000000000000 32.065 > 1 2 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 1 3 S 0.00000000000000 0.00000000000000 0.50000000000000 32.065 > 1 4 S 0.00000000000000 0.50000000000000 0.00000000000000 32.065 > 1 *5 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 2 6 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 2 7 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 2 8 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.733359300000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.733359300000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.733359300000004 Atomic positions (fractional): *1 S 0.25000000000000 0.00000000000000 0.00000000000000 32.065 > 1 2 S 0.75000000000000 0.00000000000000 0.00000000000000 32.065 > 1 3 S 0.25000000000000 0.50000000000000 0.00000000000000 32.065 > 1 4 S 0.75000000000000 0.50000000000000 0.00000000000000 32.065 > 1 5 S 0.25000000000000 0.00000000000000 0.50000000000000 32.065 > 1 6 S 0.75000000000000 0.00000000000000 0.50000000000000 32.065 > 1 7 S 0.25000000000000 0.50000000000000 0.50000000000000 32.065 > 1 8 S 0.75000000000000 0.50000000000000 0.50000000000000 32.065 > 1 9 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065 > 1 10 S 0.75000000000000 0.25000000000000 0.25000000000000 32.065 > 1 11 S 0.25000000000000 0.75000000000000 0.25000000000000 32.065 > 1 12 S 0.75000000000000 0.75000000000000 0.25000000000000 32.065 > 1 13 S 0.25000000000000 0.25000000000000 0.75000000000000 32.065 > 1 14 S 0.75000000000000 0.25000000000000 0.75000000000000 32.065 > 1 15 S 0.25000000000000 0.75000000000000 0.75000000000000 32.065 > 1 16 S 0.75000000000000 0.75000000000000 0.75000000000000 32.065 > 1 17 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 > 1 18 S 0.50000000000000 0.00000000000000 0.25000000000000 32.065 > 1 19 S 0.00000000000000 0.50000000000000 0.25000000000000 32.065 > 1 20 S 0.50000000000000 0.50000000000000 0.25000000000000 32.065 > 1 21 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 > 1 22 S 0.50000000000000 0.00000000000000 0.75000000000000 32.065 > 1 23 S 0.00000000000000 0.50000000000000 0.75000000000000 32.065 > 1 24 S 0.50000000000000 0.50000000000000 0.75000000000000 32.065 > 1 25 S 0.00000000000000 0.25000000000000 0.00000000000000 32.065 > 1 26 S 0.50000000000000 0.25000000000000 0.00000000000000 32.065 > 1 27 S 0.00000000000000 0.75000000000000 0.00000000000000 32.065 > 1 28 S 0.50000000000000 0.75000000000000 0.00000000000000 32.065 > 1 29 S 0.00000000000000 0.25000000000000 0.50000000000000 32.065 > 1 30 S 0.50000000000000 0.25000000000000 0.50000000000000 32.065 > 1 31 S 0.00000000000000 0.75000000000000 0.50000000000000 32.065 > 1 32 S 0.50000000000000 0.75000000000000 0.50000000000000 32.065 > 1 *33 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 2 34 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 2 35 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 2 36 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 2 37 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 2 38 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 2 39 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 2 40 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 2 41 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 2 42 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 2 43 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 2 44 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 2 45 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 2 46 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 2 47 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 2 48 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 2 49 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 2 50 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 2 51 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 2 52 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 2 53 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 2 54 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 2 55 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 2 56 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 2 57 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 2 58 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 2 59 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 2 60 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 2 61 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 2 62 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 2 63 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 2 64 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0716715 0.0000000 0.0000000 0.0000000 5.0716715 0.0000000 0.0000000 0.0000000 5.0716715 -------------------------- Born effective charges -------------------------- 1 S -2.6236290 0.0000000 0.0000000 0.0000000 -2.6236290 0.0000000 0.0000000 0.0000000 -2.6236290 2 Ba 2.6236290 0.0000000 0.0000000 0.0000000 2.6236290 0.0000000 0.0000000 0.0000000 2.6236290 ---------------------------------------------------------------------------- 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: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 80 / 80 - Time: 0.006 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.007 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 192/192 Permutation basis: 852/852 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 33 Number of blocks in projector: 33 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 28 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 3 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 2 Use standard eigh solver. Tree of FC basis block matrices: - (33, 31), data: False |-- (2, 2), data: True |-- (3, 3), data: True |-- (28, 26), 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 2026-01-07 18:51:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:51:06]------------------------- 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): [2 2 2] 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 3.183339825000001 3.183339825000001 b 3.183339825000001 0.000000000000000 3.183339825000001 c 3.183339825000001 3.183339825000001 0.000000000000000 Atomic positions (fractional): 1 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 2 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.733359300000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.733359300000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.733359300000004 Atomic positions (fractional): 1 S 0.25000000000000 0.00000000000000 0.00000000000000 32.065 > 1 2 S 0.75000000000000 0.00000000000000 0.00000000000000 32.065 > 1 3 S 0.25000000000000 0.50000000000000 0.00000000000000 32.065 > 1 4 S 0.75000000000000 0.50000000000000 0.00000000000000 32.065 > 1 5 S 0.25000000000000 0.00000000000000 0.50000000000000 32.065 > 1 6 S 0.75000000000000 0.00000000000000 0.50000000000000 32.065 > 1 7 S 0.25000000000000 0.50000000000000 0.50000000000000 32.065 > 1 8 S 0.75000000000000 0.50000000000000 0.50000000000000 32.065 > 1 9 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065 > 1 10 S 0.75000000000000 0.25000000000000 0.25000000000000 32.065 > 1 11 S 0.25000000000000 0.75000000000000 0.25000000000000 32.065 > 1 12 S 0.75000000000000 0.75000000000000 0.25000000000000 32.065 > 1 13 S 0.25000000000000 0.25000000000000 0.75000000000000 32.065 > 1 14 S 0.75000000000000 0.25000000000000 0.75000000000000 32.065 > 1 15 S 0.25000000000000 0.75000000000000 0.75000000000000 32.065 > 1 16 S 0.75000000000000 0.75000000000000 0.75000000000000 32.065 > 1 17 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 > 1 18 S 0.50000000000000 0.00000000000000 0.25000000000000 32.065 > 1 19 S 0.00000000000000 0.50000000000000 0.25000000000000 32.065 > 1 20 S 0.50000000000000 0.50000000000000 0.25000000000000 32.065 > 1 21 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 > 1 22 S 0.50000000000000 0.00000000000000 0.75000000000000 32.065 > 1 23 S 0.00000000000000 0.50000000000000 0.75000000000000 32.065 > 1 24 S 0.50000000000000 0.50000000000000 0.75000000000000 32.065 > 1 25 S 0.00000000000000 0.25000000000000 0.00000000000000 32.065 > 1 26 S 0.50000000000000 0.25000000000000 0.00000000000000 32.065 > 1 27 S 0.00000000000000 0.75000000000000 0.00000000000000 32.065 > 1 28 S 0.50000000000000 0.75000000000000 0.00000000000000 32.065 > 1 29 S 0.00000000000000 0.25000000000000 0.50000000000000 32.065 > 1 30 S 0.50000000000000 0.25000000000000 0.50000000000000 32.065 > 1 31 S 0.00000000000000 0.75000000000000 0.50000000000000 32.065 > 1 32 S 0.50000000000000 0.75000000000000 0.50000000000000 32.065 > 1 33 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 33 34 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 33 35 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 33 36 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 33 37 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 33 38 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 33 39 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 33 40 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 33 41 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 33 42 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 33 43 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 33 44 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 33 45 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 33 46 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 33 47 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 33 48 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 33 49 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 33 50 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 33 51 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 33 52 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 33 53 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 33 54 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 33 55 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 33 56 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 33 57 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 33 58 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 33 59 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 33 60 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 33 61 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 33 62 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 33 63 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 33 64 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0716715 0.0000000 0.0000000 0.0000000 5.0716715 0.0000000 0.0000000 0.0000000 5.0716715 -------------------------- Born effective charges -------------------------- 1 S -2.6236290 0.0000000 0.0000000 0.0000000 -2.6236290 0.0000000 0.0000000 0.0000000 -2.6236290 2 Ba 2.6236290 0.0000000 0.0000000 0.0000000 2.6236290 0.0000000 0.0000000 0.0000000 2.6236290 ---------------------------------------------------------------------------- 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] Computing fc3[ 33, 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: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:51:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:51:08]------------------------- 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): [2 2 2] 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 3.183339825000001 3.183339825000001 b 3.183339825000001 0.000000000000000 3.183339825000001 c 3.183339825000001 3.183339825000001 0.000000000000000 Atomic positions (fractional): 1 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 2 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.733359300000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.733359300000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.733359300000004 Atomic positions (fractional): 1 S 0.25000000000000 0.00000000000000 0.00000000000000 32.065 > 1 2 S 0.75000000000000 0.00000000000000 0.00000000000000 32.065 > 1 3 S 0.25000000000000 0.50000000000000 0.00000000000000 32.065 > 1 4 S 0.75000000000000 0.50000000000000 0.00000000000000 32.065 > 1 5 S 0.25000000000000 0.00000000000000 0.50000000000000 32.065 > 1 6 S 0.75000000000000 0.00000000000000 0.50000000000000 32.065 > 1 7 S 0.25000000000000 0.50000000000000 0.50000000000000 32.065 > 1 8 S 0.75000000000000 0.50000000000000 0.50000000000000 32.065 > 1 9 S 0.25000000000000 0.25000000000000 0.25000000000000 32.065 > 1 10 S 0.75000000000000 0.25000000000000 0.25000000000000 32.065 > 1 11 S 0.25000000000000 0.75000000000000 0.25000000000000 32.065 > 1 12 S 0.75000000000000 0.75000000000000 0.25000000000000 32.065 > 1 13 S 0.25000000000000 0.25000000000000 0.75000000000000 32.065 > 1 14 S 0.75000000000000 0.25000000000000 0.75000000000000 32.065 > 1 15 S 0.25000000000000 0.75000000000000 0.75000000000000 32.065 > 1 16 S 0.75000000000000 0.75000000000000 0.75000000000000 32.065 > 1 17 S 0.00000000000000 0.00000000000000 0.25000000000000 32.065 > 1 18 S 0.50000000000000 0.00000000000000 0.25000000000000 32.065 > 1 19 S 0.00000000000000 0.50000000000000 0.25000000000000 32.065 > 1 20 S 0.50000000000000 0.50000000000000 0.25000000000000 32.065 > 1 21 S 0.00000000000000 0.00000000000000 0.75000000000000 32.065 > 1 22 S 0.50000000000000 0.00000000000000 0.75000000000000 32.065 > 1 23 S 0.00000000000000 0.50000000000000 0.75000000000000 32.065 > 1 24 S 0.50000000000000 0.50000000000000 0.75000000000000 32.065 > 1 25 S 0.00000000000000 0.25000000000000 0.00000000000000 32.065 > 1 26 S 0.50000000000000 0.25000000000000 0.00000000000000 32.065 > 1 27 S 0.00000000000000 0.75000000000000 0.00000000000000 32.065 > 1 28 S 0.50000000000000 0.75000000000000 0.00000000000000 32.065 > 1 29 S 0.00000000000000 0.25000000000000 0.50000000000000 32.065 > 1 30 S 0.50000000000000 0.25000000000000 0.50000000000000 32.065 > 1 31 S 0.00000000000000 0.75000000000000 0.50000000000000 32.065 > 1 32 S 0.50000000000000 0.75000000000000 0.50000000000000 32.065 > 1 33 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 33 34 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 33 35 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 33 36 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 33 37 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 33 38 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 33 39 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 33 40 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 33 41 Ba 0.00000000000000 0.25000000000000 0.25000000000000 137.327 > 33 42 Ba 0.50000000000000 0.25000000000000 0.25000000000000 137.327 > 33 43 Ba 0.00000000000000 0.75000000000000 0.25000000000000 137.327 > 33 44 Ba 0.50000000000000 0.75000000000000 0.25000000000000 137.327 > 33 45 Ba 0.00000000000000 0.25000000000000 0.75000000000000 137.327 > 33 46 Ba 0.50000000000000 0.25000000000000 0.75000000000000 137.327 > 33 47 Ba 0.00000000000000 0.75000000000000 0.75000000000000 137.327 > 33 48 Ba 0.50000000000000 0.75000000000000 0.75000000000000 137.327 > 33 49 Ba 0.25000000000000 0.00000000000000 0.25000000000000 137.327 > 33 50 Ba 0.75000000000000 0.00000000000000 0.25000000000000 137.327 > 33 51 Ba 0.25000000000000 0.50000000000000 0.25000000000000 137.327 > 33 52 Ba 0.75000000000000 0.50000000000000 0.25000000000000 137.327 > 33 53 Ba 0.25000000000000 0.00000000000000 0.75000000000000 137.327 > 33 54 Ba 0.75000000000000 0.00000000000000 0.75000000000000 137.327 > 33 55 Ba 0.25000000000000 0.50000000000000 0.75000000000000 137.327 > 33 56 Ba 0.75000000000000 0.50000000000000 0.75000000000000 137.327 > 33 57 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 33 58 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 33 59 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 33 60 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 33 61 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 33 62 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 33 63 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 33 64 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.0716715 0.0000000 0.0000000 0.0000000 5.0716715 0.0000000 0.0000000 0.0000000 5.0716715 -------------------------- Born effective charges -------------------------- 1 S -2.6236290 0.0000000 0.0000000 0.0000000 -2.6236290 0.0000000 0.0000000 0.0000000 -2.6236290 2 Ba 2.6236290 0.0000000 0.0000000 0.0000000 2.6236290 0.0000000 0.0000000 0.0000000 2.6236290 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) 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 ... [ 14 14 14 ] 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: 1.04, Number of G-points: 307, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/104) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 104 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 4.355 ( 0.000 0.000 0.000) 0.000 4.355 ( 0.000 0.000 0.000) 0.000 4.355 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/104) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( -14.964 14.964 14.964) 25.918 0.515 ( -14.964 14.964 14.964) 25.918 0.812 ( -23.877 23.877 23.877) 41.356 4.372 ( -1.053 1.053 1.053) 1.824 4.372 ( -1.053 1.053 1.053) 1.824 7.363 ( 2.151 -2.151 -2.151) 3.726 ======================= Grid point 2 (3/104) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( -13.535 13.535 13.535) 23.444 0.997 ( -13.535 13.535 13.535) 23.444 1.598 ( -22.695 22.695 22.695) 39.308 4.433 ( -2.649 2.649 2.649) 4.589 4.433 ( -2.649 2.649 2.649) 4.589 7.263 ( 3.631 -3.631 -3.631) 6.289 ======================= Grid point 3 (4/104) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( -11.377 11.377 11.377) 19.706 1.417 ( -11.377 11.377 11.377) 19.706 2.331 ( -20.671 20.671 20.671) 35.803 4.553 ( -4.433 4.433 4.433) 7.678 4.553 ( -4.433 4.433 4.433) 7.678 7.128 ( 4.238 -4.238 -4.238) 7.340 ======================= Grid point 4 (5/104) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( -8.865 8.865 8.865) 15.355 1.759 ( -8.865 8.865 8.865) 15.355 2.979 ( -17.682 17.682 17.682) 30.626 4.721 ( -5.329 5.329 5.329) 9.230 4.721 ( -5.329 5.329 5.329) 9.230 6.985 ( 4.209 -4.209 -4.209) 7.290 ======================= Grid point 5 (6/104) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( -6.181 6.181 6.181) 10.706 2.012 ( -6.181 6.181 6.181) 10.706 3.507 ( -13.431 13.431 13.431) 23.264 4.894 ( -4.654 4.654 4.654) 8.062 4.894 ( -4.654 4.654 4.654) 8.062 6.850 ( 3.689 -3.689 -3.689) 6.390 ======================= Grid point 6 (7/104) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.172 ( -3.226 3.226 3.226) 5.588 2.172 ( -3.226 3.226 3.226) 5.588 3.864 ( -7.491 7.491 7.491) 12.974 5.019 ( -2.650 2.650 2.650) 4.591 5.019 ( -2.650 2.650 2.650) 4.591 6.746 ( 2.346 -2.346 -2.346) 4.063 ======================= Grid point 7 (8/104) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.226 ( -0.000 0.000 0.000) 0.000 2.226 ( -0.000 0.000 0.000) 0.000 3.993 ( -0.000 0.000 0.000) 0.000 5.065 ( -0.000 0.000 0.000) 0.000 5.065 ( -0.000 0.000 0.000) 0.000 6.704 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 16 (9/104) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 0.000 -0.000 19.423) 19.423 0.447 ( 0.000 -0.000 19.423) 19.423 1.072 ( 0.000 -0.000 45.721) 45.721 4.391 ( 0.000 -0.000 3.026) 3.026 4.391 ( 0.000 -0.000 3.026) 3.026 7.328 ( -0.000 0.000 -6.413) 6.413 ======================= Grid point 17 (10/104) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( -11.123 11.123 14.913) 21.676 0.869 ( -14.891 14.891 14.782) 25.730 1.637 ( -6.916 6.916 39.230) 40.431 4.429 ( -0.337 0.337 4.217) 4.244 4.443 ( -1.056 1.056 4.242) 4.497 7.236 ( 0.489 -0.489 -9.112) 9.138 ======================= Grid point 18 (11/104) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( -12.427 12.427 11.151) 20.814 1.347 ( -12.825 12.825 13.595) 22.667 2.239 ( -11.836 11.836 29.824) 34.200 4.516 ( -2.770 2.770 5.320) 6.606 4.538 ( -2.723 2.723 5.342) 6.585 7.107 ( 1.064 -1.064 -10.426) 10.534 ======================= Grid point 19 (12/104) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( -10.944 10.944 8.535) 17.675 1.736 ( -8.474 8.474 12.924) 17.626 2.822 ( -14.498 14.498 20.713) 29.145 4.668 ( -4.707 4.707 6.119) 9.042 4.681 ( -4.253 4.253 5.745) 8.318 6.962 ( 1.094 -1.094 -10.887) 10.997 ======================= Grid point 20 (13/104) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( -8.364 8.364 6.411) 13.454 2.018 ( -4.720 4.720 11.066) 12.924 3.337 ( -14.211 14.211 12.805) 23.830 4.845 ( -4.603 4.603 5.001) 8.209 4.846 ( -4.806 4.806 5.767) 8.913 6.819 ( 0.631 -0.631 -10.842) 10.878 ======================= Grid point 21 (14/104) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.107 ( -5.197 5.197 4.339) 8.535 2.196 ( -1.578 1.578 8.025) 8.329 3.726 ( -10.899 10.899 5.343) 16.313 4.984 ( -3.403 3.403 3.289) 5.830 4.994 ( -3.127 3.127 4.066) 6.007 6.698 ( -0.517 0.517 -9.948) 9.975 ======================= Grid point 22 (15/104) ======================= q-point: ( 0.50 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( -1.613 1.613 2.129) 3.121 2.267 ( 1.397 -1.397 4.079) 4.533 3.925 ( -4.859 4.859 -2.278) 7.239 5.061 ( -1.028 1.028 1.122) 1.836 5.067 ( -0.514 0.514 1.411) 1.587 6.632 ( -2.622 2.622 -7.546) 8.408 ======================= Grid point 23 (16/104) ======================= q-point: (-0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( 4.250 -4.250 -0.416) 6.025 2.226 ( 2.125 -2.125 -0.015) 3.005 3.886 ( 2.592 -2.592 -9.029) 9.744 5.048 ( 2.116 -2.116 -1.504) 3.349 5.052 ( 1.872 -1.872 -1.106) 2.869 6.652 ( -4.924 4.924 -4.220) 8.143 ======================= Grid point 24 (17/104) ======================= q-point: (-0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( 6.748 -6.748 -5.150) 10.844 2.128 ( 5.705 -5.705 -1.708) 8.247 3.620 ( 9.608 -9.608 -13.060) 18.846 4.946 ( 4.175 -4.175 -3.563) 6.897 4.955 ( 4.531 -4.531 -3.049) 7.096 6.748 ( -6.213 6.213 -1.614) 8.934 ======================= Grid point 25 (18/104) ======================= q-point: (-0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 8.792 -8.792 -9.887) 15.886 1.936 ( 9.079 -9.079 -2.745) 13.129 3.182 ( 15.556 -15.556 -13.764) 25.950 4.792 ( 6.033 -6.033 -4.142) 9.484 4.794 ( 5.324 -5.324 -3.857) 8.460 6.882 ( -6.522 6.522 -0.195) 9.226 ======================= Grid point 26 (19/104) ======================= q-point: (-0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 10.567 -10.567 -13.796) 20.338 1.661 ( 12.458 -12.458 -3.119) 17.892 2.629 ( 20.711 -20.711 -11.611) 31.507 4.610 ( 5.712 -5.712 -3.807) 8.931 4.636 ( 5.315 -5.315 -2.377) 7.884 7.030 ( -6.386 6.386 0.437) 9.041 ======================= Grid point 27 (20/104) ======================= q-point: (-0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 12.427 -12.427 -13.801) 22.346 1.310 ( 15.849 -15.849 -2.588) 22.563 2.006 ( 25.202 -25.202 -7.177) 36.357 4.466 ( 3.911 -3.911 -2.126) 5.925 4.511 ( 4.367 -4.367 -0.426) 6.190 7.173 ( -5.815 5.815 0.476) 8.237 ======================= Grid point 28 (21/104) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 14.132 -14.132 0.000) 19.985 0.903 ( 18.672 -18.672 0.000) 26.407 1.355 ( 28.599 -28.599 0.000) 40.445 4.390 ( 1.929 -1.929 0.000) 2.728 4.428 ( 3.079 -3.079 0.000) 4.354 7.294 ( -4.479 4.479 0.000) 6.334 ======================= Grid point 31 (22/104) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 0.000 -0.000 17.380) 17.380 0.862 ( 0.000 -0.000 17.380) 17.380 2.011 ( 0.000 -0.000 37.164) 37.164 4.479 ( 0.000 -0.000 4.421) 4.421 4.479 ( 0.000 -0.000 4.421) 4.421 7.110 ( -0.000 0.000 -13.123) 13.123 ======================= Grid point 32 (23/104) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -7.230 7.230 14.520) 17.759 1.201 ( -11.908 11.908 14.445) 22.186 2.428 ( -3.127 3.127 30.208) 30.530 4.537 ( -0.967 0.967 4.938) 5.124 4.546 ( -1.575 1.575 4.586) 5.098 6.955 ( -0.828 0.828 -15.898) 15.941 ======================= Grid point 33 (24/104) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( -9.299 9.299 11.207) 17.278 1.640 ( -12.572 12.572 12.578) 21.778 2.823 ( -6.454 6.454 21.068) 22.960 4.645 ( -3.383 3.383 5.661) 7.412 4.654 ( -3.391 3.391 4.588) 6.637 6.794 ( -1.522 1.522 -17.396) 17.529 ======================= Grid point 34 (25/104) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( -8.542 8.542 8.499) 14.771 2.014 ( -8.034 8.034 11.905) 16.456 3.191 ( -10.049 10.049 11.380) 18.207 4.794 ( -4.524 4.524 4.038) 7.566 4.805 ( -4.747 4.747 5.735) 8.830 6.637 ( -2.235 2.235 -17.877) 18.155 ======================= Grid point 35 (26/104) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.037 ( -6.299 6.299 6.142) 10.821 2.259 ( -2.698 2.698 10.385) 11.064 3.515 ( -11.288 11.288 2.672) 16.186 4.934 ( -4.250 4.250 2.882) 6.666 4.966 ( -3.919 3.919 4.740) 7.292 6.501 ( -3.371 3.371 -17.098) 17.750 ======================= Grid point 36 (27/104) ======================= q-point: ( 0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( -3.198 3.198 3.847) 5.937 2.369 ( 1.691 -1.691 7.147) 7.536 3.732 ( -8.524 8.524 -4.657) 12.923 5.037 ( -2.517 2.517 1.418) 3.832 5.070 ( -1.368 1.368 2.574) 3.219 6.420 ( -5.371 5.371 -14.065) 15.985 ======================= Grid point 37 (28/104) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( 0.318 -0.318 1.675) 1.734 2.345 ( 5.234 -5.234 2.615) 7.850 3.778 ( -2.683 2.683 -9.893) 10.596 5.071 ( 0.258 -0.258 -0.073) 0.373 5.079 ( 1.569 -1.569 -0.400) 2.255 6.436 ( -7.583 7.583 -9.020) 14.013 ======================= Grid point 38 (29/104) ======================= q-point: (-0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( 8.142 -8.142 -2.306) 11.743 2.226 ( 3.807 -3.807 -0.023) 5.384 3.637 ( 4.156 -4.156 -11.509) 12.923 5.000 ( 3.688 -3.688 -2.551) 5.806 5.022 ( 3.404 -3.404 -1.385) 5.009 6.545 ( -8.561 8.561 -4.536) 12.928 ======================= Grid point 39 (30/104) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 10.503 -10.503 -6.163) 16.081 2.097 ( 7.033 -7.033 -0.942) 9.991 3.350 ( 10.672 -10.672 -9.417) 17.790 4.871 ( 4.850 -4.850 -2.810) 7.413 4.894 ( 5.963 -5.963 -2.108) 8.692 6.702 ( -8.320 8.320 -1.904) 11.920 ======================= Grid point 40 (31/104) ======================= q-point: (-0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( 12.433 -12.433 -6.500) 18.746 1.893 ( 10.113 -10.113 -0.982) 14.336 2.960 ( 16.573 -16.573 -5.200) 24.008 4.723 ( 6.918 -6.918 -1.680) 9.927 4.732 ( 5.151 -5.151 -1.492) 7.436 6.868 ( -7.682 7.682 -0.567) 10.878 ======================= Grid point 41 (32/104) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 13.624 -13.624 0.000) 19.267 1.625 ( 13.201 -13.201 0.000) 18.669 2.499 ( 21.657 -21.657 0.000) 30.628 4.565 ( 5.937 -5.937 0.000) 8.396 4.612 ( 4.840 -4.840 0.000) 6.844 7.030 ( -6.942 6.942 0.000) 9.818 ======================= Grid point 46 (33/104) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 0.000 -0.000 14.546) 14.546 1.221 ( 0.000 -0.000 14.546) 14.546 2.713 ( 0.000 -0.000 25.073) 25.073 4.573 ( 0.000 -0.000 3.706) 3.706 4.573 ( 0.000 -0.000 3.706) 3.706 6.742 ( -0.000 0.000 -19.468) 19.468 ======================= Grid point 47 (34/104) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( -5.293 5.293 12.227) 14.336 1.504 ( -10.438 10.438 12.399) 19.278 2.967 ( -1.111 1.111 17.580) 17.650 4.634 ( -2.071 2.071 3.024) 4.210 4.635 ( -2.188 2.188 3.546) 4.706 6.530 ( -1.782 1.782 -21.532) 21.678 ======================= Grid point 48 (35/104) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( -7.341 7.341 9.527) 14.090 1.907 ( -12.514 12.514 11.035) 20.857 3.160 ( -3.108 3.108 8.814) 9.849 4.733 ( -3.969 3.969 2.383) 6.097 4.756 ( -4.630 4.630 4.059) 7.703 6.341 ( -3.306 3.306 -22.324) 22.808 ======================= Grid point 49 (36/104) ======================= q-point: ( 0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( -6.835 6.835 7.066) 11.973 2.268 ( -7.972 7.972 10.662) 15.517 3.317 ( -6.751 6.751 -0.186) 9.550 4.857 ( -4.826 4.826 1.627) 7.016 4.918 ( -5.110 5.110 4.350) 8.435 6.183 ( -4.850 4.850 -21.693) 22.752 ======================= Grid point 50 (37/104) ======================= q-point: ( 0.50 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.161 ( -4.689 4.689 4.759) 8.162 2.478 ( -0.731 0.731 8.992) 9.051 3.458 ( -9.271 9.271 -7.311) 15.011 4.975 ( -4.176 4.176 0.844) 5.966 5.058 ( -2.883 2.883 3.562) 5.413 6.089 ( -7.343 7.343 -18.441) 21.163 ======================= Grid point 51 (38/104) ======================= q-point: (-0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( -1.648 1.648 2.609) 3.499 2.504 ( 4.999 -4.999 4.623) 8.447 3.550 ( -7.318 7.318 -10.198) 14.529 5.053 ( -2.073 2.073 0.151) 2.935 5.108 ( 0.756 -0.756 0.845) 1.362 6.116 ( -10.254 10.254 -11.803) 18.697 ======================= Grid point 53 (39/104) ======================= q-point: (-0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( 1.640 -1.640 0.907) 2.490 2.372 ( 8.609 -8.609 -0.197) 12.177 3.548 ( -1.931 1.931 -8.813) 9.226 5.055 ( 3.215 -3.215 -1.391) 4.755 5.064 ( 1.032 -1.032 -0.409) 1.516 6.267 ( -11.172 11.172 -5.404) 16.698 ======================= Grid point 54 (40/104) ======================= q-point: (-0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( 10.983 -10.983 -2.331) 15.706 2.225 ( 4.725 -4.725 -0.012) 6.683 3.441 ( 4.512 -4.512 -4.822) 7.998 4.951 ( 4.401 -4.401 -1.403) 6.380 4.997 ( 4.275 -4.275 -0.619) 6.078 6.472 ( -10.271 10.271 -1.740) 14.629 ======================= Grid point 55 (41/104) ======================= q-point: (-0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 12.410 -12.410 0.000) 17.551 2.087 ( 7.504 -7.504 0.000) 10.612 3.241 ( 10.872 -10.872 0.000) 15.375 4.836 ( 4.930 -4.930 0.000) 6.972 4.869 ( 6.514 -6.514 0.000) 9.212 6.679 ( -8.900 8.900 0.000) 12.587 ======================= Grid point 62 (42/104) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 0.000 -0.000 11.263) 11.263 1.511 ( 0.000 -0.000 11.263) 11.263 3.126 ( 0.000 -0.000 11.693) 11.693 4.636 ( 0.000 -0.000 1.748) 1.748 4.636 ( 0.000 -0.000 1.748) 1.748 6.256 ( -0.000 0.000 -23.062) 23.062 ======================= Grid point 63 (43/104) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( -4.334 4.334 9.167) 11.027 1.751 ( -10.133 10.133 9.501) 17.193 3.215 ( 0.323 -0.323 4.646) 4.668 4.677 ( -2.423 2.423 0.902) 3.543 4.692 ( -3.580 3.580 1.554) 5.296 6.021 ( -2.013 2.013 -22.849) 23.025 ======================= Grid point 64 (44/104) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( -6.254 6.254 6.863) 11.195 2.129 ( -13.313 13.313 8.680) 20.732 3.225 ( -0.503 0.503 -2.549) 2.646 4.762 ( -4.370 4.370 0.350) 6.191 4.829 ( -6.272 6.272 2.652) 9.258 5.834 ( -3.674 3.674 -21.666) 22.280 ======================= Grid point 65 (45/104) ======================= q-point: ( 0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( -5.777 5.777 4.645) 9.398 2.490 ( -8.571 8.571 9.148) 15.186 3.201 ( -3.967 3.967 -9.287) 10.850 4.873 ( -5.106 5.106 0.031) 7.221 5.010 ( -5.646 5.646 4.278) 9.059 5.711 ( -6.401 6.401 -19.313) 21.329 ======================= Grid point 66 (46/104) ======================= q-point: ( 0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( -3.665 3.665 2.580) 5.790 2.657 ( 2.388 -2.388 6.764) 7.560 3.236 ( -9.654 9.654 -10.771) 17.390 4.981 ( -4.264 4.264 -0.085) 6.031 5.131 ( -0.626 0.626 2.965) 3.094 5.727 ( -11.688 11.688 -12.713) 20.853 ======================= Grid point 67 (47/104) ======================= q-point: (-0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.314 ( -0.804 0.804 0.917) 1.461 2.568 ( 8.143 -8.143 1.146) 11.573 3.357 ( -7.940 7.940 -5.259) 12.399 5.052 ( -1.925 1.925 -0.108) 2.725 5.114 ( 2.742 -2.742 -0.064) 3.879 5.930 ( -13.766 13.766 -4.325) 19.943 ======================= Grid point 68 (48/104) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( 2.107 -2.107 0.000) 2.980 2.361 ( 10.178 -10.178 0.000) 14.393 3.442 ( -2.004 2.004 0.000) 2.835 5.036 ( 3.824 -3.824 0.000) 5.408 5.059 ( 1.287 -1.287 0.000) 1.820 6.206 ( -12.411 12.411 0.000) 17.552 ======================= Grid point 77 (49/104) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( 0.000 -0.000 7.678) 7.678 1.724 ( 0.000 -0.000 7.678) 7.678 3.246 ( -0.000 0.000 -0.466) 0.466 4.654 ( -0.000 0.000 -0.000) 0.000 4.654 ( -0.000 0.000 -0.000) 0.000 5.755 ( -0.000 0.000 -20.341) 20.341 ======================= Grid point 78 (50/104) ======================= q-point: ( 0.43 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( -3.901 3.901 5.670) 7.910 1.927 ( -10.524 10.524 6.063) 16.071 3.201 ( 1.261 -1.261 -4.793) 5.113 4.681 ( -2.610 2.610 -0.384) 3.712 4.711 ( -5.081 5.081 0.323) 7.193 5.561 ( -1.173 1.173 -16.954) 17.035 ======================= Grid point 79 (51/104) ======================= q-point: ( 0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.011 ( -5.735 5.735 3.587) 8.869 2.290 ( -15.093 15.093 5.451) 22.030 3.094 ( 1.926 -1.926 -7.301) 7.792 4.759 ( -4.592 4.592 -0.405) 6.507 4.886 ( -8.823 8.823 2.525) 12.730 5.421 ( -1.915 1.915 -14.143) 14.400 ======================= Grid point 80 (52/104) ======================= q-point: ( 0.57 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.167 ( -5.273 5.273 1.617) 7.630 2.682 ( -11.823 11.823 7.778) 18.441 2.963 ( 0.362 -0.362 -9.959) 9.972 4.869 ( -5.283 5.283 -0.205) 7.474 5.131 ( -5.930 5.930 6.999) 10.923 5.348 ( -7.092 7.092 -12.754) 16.225 ======================= Grid point 81 (53/104) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( -3.312 3.312 0.000) 4.684 2.751 ( 7.102 -7.102 0.000) 10.044 3.082 ( -13.387 13.387 0.000) 18.932 4.979 ( -4.324 4.324 0.000) 6.115 5.174 ( 2.314 -2.314 0.000) 3.272 5.571 ( -15.351 15.351 0.000) 21.709 ======================= Grid point 92 (54/104) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( 0.000 -0.000 3.889) 3.889 1.855 ( 0.000 -0.000 3.889) 3.889 3.156 ( -0.000 0.000 -5.839) 5.839 4.645 ( -0.000 0.000 -0.541) 0.541 4.645 ( -0.000 0.000 -0.541) 0.541 5.394 ( -0.000 0.000 -11.077) 11.077 ======================= Grid point 93 (55/104) ======================= q-point: ( 0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( -3.746 3.746 1.918) 5.634 2.020 ( -11.107 11.107 2.133) 15.853 3.078 ( 1.739 -1.739 -4.103) 4.783 4.670 ( -2.679 2.679 -0.338) 3.804 4.714 ( -6.429 6.429 0.043) 9.093 5.298 ( 0.221 -0.221 -6.014) 6.022 ======================= Grid point 94 (56/104) ======================= q-point: (-0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.051 ( -5.586 5.586 0.000) 7.900 2.357 ( -16.695 16.695 0.000) 23.610 2.993 ( 3.611 -3.611 0.000) 5.107 4.753 ( -4.661 4.661 0.000) 6.592 4.926 ( -11.870 11.870 0.000) 16.786 5.247 ( 1.026 -1.026 0.000) 1.452 ======================= Grid point 110 (57/104) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 0.000 -0.000 0.000) 0.000 1.898 ( 0.000 -0.000 0.000) 0.000 3.074 ( 0.000 -0.000 0.000) 0.000 4.638 ( 0.000 -0.000 0.000) 0.000 4.638 ( 0.000 -0.000 0.000) 0.000 5.270 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 236 (58/104) ======================= q-point: ( 0.21 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 0.000 10.098 15.806) 18.756 1.218 ( 0.000 22.669 12.551) 25.911 2.114 ( 0.000 10.466 33.441) 35.040 4.481 ( 0.000 1.313 5.471) 5.627 4.517 ( 0.000 3.238 4.528) 5.567 7.111 ( -0.000 -0.832 -11.718) 11.748 ======================= Grid point 237 (59/104) ======================= q-point: ( 0.29 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -9.137 10.937 13.243) 19.454 1.599 ( -3.146 17.107 11.434) 20.816 2.602 ( -4.731 12.944 24.807) 28.378 4.591 ( -1.887 4.297 6.479) 8.001 4.619 ( -1.271 4.534 4.840) 6.753 6.962 ( -0.405 -1.154 -13.109) 13.166 ======================= Grid point 238 (60/104) ======================= q-point: ( 0.36 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( -9.043 10.609 10.255) 17.306 1.917 ( -3.761 10.010 10.900) 15.269 3.059 ( -9.102 13.555 15.839) 22.748 4.753 ( -3.112 5.613 5.582) 8.506 4.755 ( -3.099 5.597 5.789) 8.628 6.805 ( -1.192 -1.344 -13.752) 13.869 ======================= Grid point 239 (61/104) ======================= q-point: ( 0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( -5.533 9.383 7.205) 13.060 2.149 ( -2.588 4.160 9.861) 11.011 3.452 ( -11.870 11.422 7.600) 18.142 4.902 ( -3.715 4.861 3.987) 7.303 4.923 ( -2.947 5.195 5.343) 8.014 6.655 ( -2.629 -1.429 -13.746) 14.067 ======================= Grid point 240 (62/104) ======================= q-point: ( 0.50 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.182 ( -1.719 6.353 4.053) 7.729 2.287 ( 0.095 0.465 7.687) 7.702 3.731 ( -11.265 6.609 -0.015) 13.061 5.021 ( -2.415 3.364 2.396) 4.784 5.042 ( -1.611 2.477 3.117) 4.295 6.535 ( -5.292 -1.072 -12.407) 13.531 ======================= Grid point 241 (63/104) ======================= q-point: (-0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.252 ( 1.179 0.000 1.179) 1.667 2.332 ( 4.104 -0.000 4.104) 5.804 3.834 ( -6.835 0.000 -6.835) 9.667 5.072 ( 0.160 0.000 0.160) 0.227 5.080 ( 0.471 -0.000 0.471) 0.667 6.486 ( -9.148 0.000 -9.148) 12.937 ======================= Grid point 252 (64/104) ======================= q-point: ( 0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 0.000 8.532 13.996) 16.392 1.494 ( 0.000 19.091 11.913) 22.503 2.758 ( 0.000 4.760 23.089) 23.574 4.607 ( 0.000 3.195 5.288) 6.178 4.615 ( 0.000 3.498 3.860) 5.209 6.771 ( -0.000 1.964 -18.458) 18.563 ======================= Grid point 253 (65/104) ======================= q-point: ( 0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( -5.649 10.210 11.554) 16.421 1.847 ( -4.680 15.275 10.657) 19.205 3.048 ( -2.811 6.854 14.284) 16.091 4.714 ( -2.093 4.850 3.374) 6.268 4.730 ( -1.752 5.835 5.531) 8.228 6.589 ( -1.372 2.650 -19.779) 20.003 ======================= Grid point 254 (66/104) ======================= q-point: ( 0.43 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( -5.121 10.081 8.568) 14.187 2.158 ( -5.530 7.919 10.517) 14.280 3.298 ( -6.757 8.781 5.113) 12.203 4.840 ( -3.697 5.385 2.762) 7.092 4.887 ( -2.706 6.188 5.072) 8.446 6.421 ( -3.020 2.922 -19.973) 20.411 ======================= Grid point 255 (67/104) ======================= q-point: ( 0.50 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( -2.601 7.895 5.700) 10.079 2.368 ( -2.181 1.442 9.420) 9.776 3.504 ( -10.134 8.256 -2.986) 13.408 4.967 ( -3.533 4.757 1.815) 6.197 5.025 ( -2.267 3.757 3.758) 5.777 6.285 ( -5.687 3.207 -18.357) 19.483 ======================= Grid point 256 (68/104) ======================= q-point: ( 0.57 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.263 ( 0.061 3.650 3.187) 4.846 2.445 ( 2.900 -2.361 5.991) 7.062 3.626 ( -9.874 4.377 -8.650) 13.837 5.054 ( -1.650 2.637 0.627) 3.173 5.092 ( -0.416 0.004 1.319) 1.383 6.227 ( -9.898 3.776 -13.861) 17.446 ======================= Grid point 257 (69/104) ======================= q-point: (-0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( 2.646 -3.169 1.228) 4.307 2.392 ( 7.392 -2.920 0.872) 7.996 3.621 ( -5.490 -1.300 -10.612) 12.018 5.059 ( 1.404 -3.024 -1.285) 3.573 5.074 ( 1.413 -0.819 -0.693) 1.774 6.284 ( -13.884 3.869 -7.907) 16.439 ======================= Grid point 258 (70/104) ======================= q-point: (-0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.141 ( 7.399 -10.355 -2.005) 12.884 2.265 ( 8.210 -2.634 -1.725) 8.793 3.489 ( 1.289 -6.635 -8.626) 10.959 4.961 ( 3.032 -5.035 -2.575) 6.417 5.007 ( 3.928 -4.105 -1.280) 5.824 6.429 ( -15.606 3.041 -3.583) 16.299 ======================= Grid point 259 (71/104) ======================= q-point: (-0.21 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( 11.105 -12.019 -3.873) 16.816 2.098 ( 8.655 -7.472 -1.402) 11.520 3.260 ( 9.091 -10.457 -4.467) 14.558 4.835 ( 3.824 -5.621 -1.756) 7.022 4.874 ( 6.055 -6.413 -1.195) 8.900 6.607 ( -15.528 1.988 -1.249) 15.705 ======================= Grid point 260 (72/104) ======================= q-point: (-0.14 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 13.069 -12.387 -0.000) 18.007 1.872 ( 9.816 -12.780 0.000) 16.115 2.957 ( 17.219 -12.495 -0.000) 21.275 4.718 ( 4.294 -5.325 0.000) 6.840 4.718 ( 6.950 -6.367 -0.000) 9.426 6.789 ( -14.631 1.337 0.000) 14.692 ======================= Grid point 267 (73/104) ======================= q-point: ( 0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 0.000 7.963 11.087) 13.651 1.745 ( 0.000 16.797 10.228) 19.666 3.133 ( 0.000 1.397 10.281) 10.375 4.680 ( 0.000 3.828 1.925) 4.285 4.705 ( 0.000 5.658 3.307) 6.553 6.300 ( -0.000 3.578 -22.802) 23.081 ======================= Grid point 268 (74/104) ======================= q-point: ( 0.43 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( -3.288 9.819 8.811) 13.596 2.072 ( -6.415 14.306 9.328) 18.243 3.232 ( -1.325 2.774 2.195) 3.777 4.765 ( -2.659 5.265 1.255) 6.031 4.832 ( -2.032 7.591 3.578) 8.634 6.102 ( -1.974 4.712 -22.745) 23.311 ======================= Grid point 269 (75/104) ======================= q-point: ( 0.50 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( -2.762 9.272 6.215) 11.499 2.383 ( -7.022 7.053 9.462) 13.732 3.287 ( -4.776 5.148 -5.772) 9.090 4.878 ( -3.991 5.755 0.736) 7.042 4.984 ( -2.964 6.141 3.855) 7.833 5.948 ( -4.555 5.757 -21.099) 22.339 ======================= Grid point 270 (76/104) ======================= q-point: ( 0.57 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( -0.896 6.570 3.865) 7.675 2.562 ( -0.715 -1.284 7.717) 7.856 3.339 ( -9.639 6.590 -10.633) 15.792 4.988 ( -3.424 4.834 0.256) 5.929 5.096 ( -1.551 1.460 2.770) 3.494 5.883 ( -9.166 7.474 -16.240) 20.090 ======================= Grid point 271 (77/104) ======================= q-point: (-0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.323 ( 1.475 2.602 2.095) 3.652 2.540 ( 5.778 -6.588 2.265) 9.051 3.405 ( -10.177 4.107 -9.146) 14.286 5.058 ( -1.364 2.204 -0.117) 2.594 5.103 ( 1.015 -2.891 -0.145) 3.067 5.966 ( -14.269 7.903 -8.471) 18.380 ======================= Grid point 272 (78/104) ======================= q-point: (-0.29 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( 4.542 -3.766 1.751) 6.155 2.369 ( 8.449 -7.035 -2.308) 11.234 3.435 ( -5.225 -0.912 -4.686) 7.078 5.026 ( 2.322 -4.969 -1.077) 5.590 5.061 ( 1.476 -1.346 -0.360) 2.030 6.161 ( -16.580 5.948 -2.822) 17.839 ======================= Grid point 273 (79/104) ======================= q-point: (-0.21 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( 10.447 -12.023 0.000) 15.928 2.241 ( 6.529 -4.025 -0.000) 7.670 3.389 ( 1.774 -6.051 0.000) 6.305 4.928 ( 3.094 -5.656 0.000) 6.447 4.991 ( 4.190 -4.715 0.000) 6.308 6.388 ( -16.611 3.586 0.000) 16.993 ======================= Grid point 282 (80/104) ======================= q-point: ( 0.43 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( 0.000 7.808 7.653) 10.934 1.947 ( 0.000 16.236 7.656) 17.951 3.227 ( -0.000 -1.015 -1.381) 1.714 4.702 ( 0.000 4.165 0.160) 4.168 4.757 ( 0.000 8.134 1.499) 8.271 5.793 ( -0.000 3.376 -21.190) 21.458 ======================= Grid point 283 (81/104) ======================= q-point: ( 0.50 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( -1.934 9.614 5.527) 11.256 2.259 ( -8.145 15.000 7.141) 18.502 3.169 ( 0.018 -0.719 -6.784) 6.822 4.776 ( -2.887 5.682 -0.123) 6.374 4.901 ( -2.886 9.680 2.864) 10.499 5.620 ( -1.837 4.354 -19.004) 19.583 ======================= Grid point 284 (82/104) ======================= q-point: ( 0.57 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.182 ( -1.538 8.798 3.325) 9.531 2.583 ( -8.598 7.592 8.517) 14.286 3.078 ( -2.875 1.744 -11.491) 11.973 4.882 ( -4.077 6.107 -0.170) 7.345 5.078 ( -3.378 5.555 4.944) 8.168 5.522 ( -5.617 7.570 -16.043) 18.608 ======================= Grid point 285 (83/104) ======================= q-point: (-0.36 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.302 ( 0.069 6.229 1.444) 6.395 2.706 ( 3.488 -6.392 4.562) 8.592 3.105 ( -12.901 8.774 -7.836) 17.460 4.988 ( -3.415 4.927 -0.106) 5.996 5.150 ( 0.532 -2.448 1.724) 3.042 5.609 ( -13.013 12.210 -7.022) 19.176 ======================= Grid point 287 (84/104) ======================= q-point: (-0.29 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.350 ( 2.227 3.043 -0.000) 3.771 2.559 ( 7.283 -9.957 0.000) 12.336 3.292 ( -11.071 4.968 0.000) 12.135 5.055 ( -1.310 2.144 -0.000) 2.513 5.098 ( 1.792 -4.476 0.000) 4.821 5.869 ( -16.153 9.723 0.000) 18.853 ======================= Grid point 298 (85/104) ======================= q-point: ( 0.50 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( 0.000 7.809 3.905) 8.730 2.082 ( 0.000 16.959 4.314) 17.499 3.121 ( -0.000 -2.739 -6.311) 6.880 4.697 ( 0.000 4.423 -0.445) 4.445 4.781 ( 0.000 10.944 0.808) 10.973 5.403 ( -0.000 1.029 -12.563) 12.605 ======================= Grid point 299 (86/104) ======================= q-point: ( 0.57 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( -1.357 9.556 1.890) 9.835 2.382 ( -9.904 17.520 3.351) 20.403 3.006 ( 1.467 -4.398 -5.437) 7.145 4.769 ( -2.918 5.942 -0.243) 6.625 4.970 ( -4.680 13.980 2.969) 15.038 5.294 ( -0.378 0.363 -9.037) 9.052 ======================= Grid point 300 (87/104) ======================= q-point: (-0.36 -0.57 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( -1.143 8.713 -0.000) 8.788 2.740 ( -15.096 15.222 -0.000) 21.438 2.873 ( 3.688 -6.970 0.000) 7.886 4.879 ( -4.089 6.248 -0.000) 7.467 5.207 ( 0.818 -2.678 0.000) 2.800 5.264 ( -10.348 16.080 -0.000) 19.122 ======================= Grid point 315 (88/104) ======================= q-point: (-0.43 -0.50 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 0.000 7.825 0.000) 7.825 2.133 ( 0.000 17.695 0.000) 17.695 3.033 ( -0.000 -3.582 0.000) 3.582 4.690 ( 0.000 4.519 0.000) 4.519 4.792 ( 0.000 12.938 0.000) 12.938 5.258 ( -0.000 -1.103 0.000) 1.103 ======================= Grid point 476 (89/104) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.837 ( 0.000 11.838 10.756) 15.995 2.083 ( 0.000 11.124 9.010) 14.315 3.226 ( 0.000 6.871 6.320) 9.336 4.794 ( 0.000 5.914 2.413) 6.388 4.856 ( 0.000 6.984 5.099) 8.647 6.385 ( -0.000 2.966 -20.785) 20.996 ======================= Grid point 477 (90/104) ======================= q-point: ( 0.50 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( -1.097 11.507 8.393) 14.284 2.290 ( -3.176 5.053 8.457) 10.351 3.343 ( -3.577 6.043 -1.773) 7.242 4.898 ( -1.962 6.184 1.772) 6.725 4.985 ( -0.997 5.393 3.908) 6.734 6.194 ( -2.139 2.351 -20.405) 20.652 ======================= Grid point 478 (91/104) ======================= q-point: ( 0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( 1.294 7.611 5.006) 9.201 2.451 ( -2.539 0.863 7.818) 8.265 3.405 ( -8.032 3.716 -8.436) 12.227 5.006 ( -2.295 5.238 1.047) 5.814 5.072 ( -1.007 1.532 2.036) 2.740 6.041 ( -5.962 1.227 -17.734) 18.750 ======================= Grid point 479 (92/104) ======================= q-point: (-0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.339 ( 2.851 0.000 2.851) 4.032 2.518 ( 3.405 -0.000 3.405) 4.816 3.422 ( -10.809 0.000 -10.809) 15.286 5.068 ( -0.301 0.000 -0.301) 0.425 5.087 ( -0.246 -0.000 -0.246) 0.348 5.978 ( -12.075 0.000 -12.075) 17.076 ======================= Grid point 492 (93/104) ======================= q-point: ( 0.50 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( 0.000 11.643 7.585) 13.896 2.274 ( 0.000 10.323 8.016) 13.069 3.240 ( -0.000 2.594 -4.652) 5.326 4.827 ( 0.000 6.499 0.596) 6.527 4.949 ( 0.000 7.504 3.492) 8.276 5.896 ( -0.000 5.188 -21.602) 22.217 ======================= Grid point 493 (94/104) ======================= q-point: ( 0.57 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( 1.014 10.932 5.328) 12.203 2.475 ( -4.891 3.701 8.090) 10.152 3.194 ( -2.848 2.584 -10.705) 11.374 4.919 ( -2.029 6.699 0.291) 7.005 5.061 ( -1.083 3.696 3.210) 5.014 5.743 ( -3.052 5.407 -18.508) 19.522 ======================= Grid point 494 (95/104) ======================= q-point: ( 0.64 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.371 ( 3.018 6.917 3.362) 8.261 2.603 ( -0.865 -3.238 5.674) 6.590 3.157 ( -9.553 3.141 -11.848) 15.540 5.015 ( -2.022 5.331 0.030) 5.701 5.106 ( -0.439 -2.041 1.194) 2.405 5.694 ( -8.752 5.248 -11.875) 15.658 ======================= Grid point 495 (96/104) ======================= q-point: (-0.29 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( 4.571 1.046 3.136) 5.641 2.530 ( 5.544 -6.948 -1.887) 9.087 3.223 ( -12.691 1.400 -5.191) 13.783 5.057 ( 0.537 -4.625 -0.431) 4.676 5.074 ( -0.046 1.359 -0.549) 1.466 5.788 ( -15.123 2.761 -4.366) 15.981 ======================= Grid point 496 (97/104) ======================= q-point: (-0.21 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( 7.460 -11.805 0.000) 13.964 2.386 ( 6.506 -0.596 -0.000) 6.533 3.313 ( -8.341 -2.403 0.000) 8.680 4.975 ( 1.186 -6.342 0.000) 6.452 5.059 ( 2.069 -2.178 0.000) 3.004 5.973 ( -19.020 -0.309 0.000) 19.023 ======================= Grid point 507 (98/104) ======================= q-point: ( 0.57 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.173 ( 0.000 11.602 3.918) 12.246 2.440 ( -0.000 11.759 6.609) 13.488 3.060 ( -0.000 -1.917 -9.768) 9.954 4.829 ( 0.000 6.941 -0.184) 6.943 5.032 ( -0.000 8.357 4.411) 9.450 5.465 ( -0.000 5.182 -16.044) 16.860 ======================= Grid point 508 (99/104) ======================= q-point: ( 0.64 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( 1.819 10.913 1.909) 11.227 2.663 ( -6.050 4.311 8.932) 11.618 2.920 ( -2.013 -1.043 -12.123) 12.334 4.920 ( -1.999 7.006 -0.084) 7.286 5.145 ( -0.564 -0.466 4.200) 4.263 5.409 ( -4.290 9.791 -10.206) 14.779 ======================= Grid point 509 (100/104) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( 3.647 7.971 -0.000) 8.766 2.684 ( 3.790 -9.809 0.000) 10.516 2.988 ( -14.252 6.596 0.000) 15.704 5.015 ( -1.925 5.392 -0.000) 5.726 5.122 ( 0.519 -4.940 0.000) 4.967 5.553 ( -10.597 8.107 0.000) 13.343 ======================= Grid point 522 (101/104) ======================= q-point: (-0.36 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( 0.000 11.602 0.000) 11.602 2.535 ( 0.000 15.711 0.000) 15.711 2.915 ( -0.000 -6.922 0.000) 6.922 4.826 ( 0.000 7.106 0.000) 7.106 5.146 ( 0.000 16.410 0.000) 16.410 5.216 ( -0.000 -2.811 0.000) 2.811 ======================= Grid point 713 (102/104) ======================= q-point: ( 0.64 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.440 ( 0.000 11.694 3.879) 12.321 2.541 ( -0.000 -2.141 7.648) 7.942 3.050 ( -0.000 0.026 -13.776) 13.776 4.988 ( 0.000 6.845 0.166) 6.847 5.098 ( -0.000 -1.423 1.732) 2.241 5.596 ( -0.000 3.832 -13.337) 13.877 ======================= Grid point 714 (103/104) ======================= q-point: (-0.29 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.523 ( 5.227 0.000 5.227) 7.392 2.604 ( 0.622 -0.000 0.622) 0.880 2.946 ( -9.205 0.000 -9.205) 13.019 5.061 ( 0.124 0.000 0.124) 0.175 5.068 ( -0.372 -0.000 -0.372) 0.525 5.541 ( -5.914 0.000 -5.914) 8.364 ======================= Grid point 729 (104/104) ======================= q-point: (-0.29 -0.50 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 6.24e-05 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.484 ( 0.000 11.660 0.000) 11.660 2.727 ( -0.000 -9.757 0.000) 9.757 2.780 ( 0.000 5.656 -0.000) 5.656 4.989 ( 0.000 7.033 0.000) 7.033 5.127 ( -0.000 -5.110 0.000) 5.110 5.431 ( 0.000 7.280 -0.000) 7.280 =================== 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 3/16464 10.0 1101.357 1101.357 1101.357 -0.000 -0.000 0.000 3/16464 20.0 357.686 357.686 357.686 -0.000 -0.000 0.000 3/16464 30.0 164.298 164.298 164.298 -0.000 -0.000 0.000 3/16464 40.0 95.512 95.512 95.512 -0.000 -0.000 0.000 3/16464 50.0 63.745 63.745 63.745 -0.000 -0.000 0.000 3/16464 60.0 46.820 46.820 46.820 -0.000 -0.000 0.000 3/16464 70.0 36.752 36.752 36.752 -0.000 -0.000 0.000 3/16464 80.0 30.219 30.219 30.219 -0.000 -0.000 0.000 3/16464 90.0 25.683 25.683 25.683 -0.000 -0.000 0.000 3/16464 100.0 22.363 22.363 22.363 -0.000 -0.000 0.000 3/16464 110.0 19.831 19.831 19.831 -0.000 -0.000 0.000 3/16464 120.0 17.835 17.835 17.835 -0.000 -0.000 0.000 3/16464 130.0 16.219 16.219 16.219 -0.000 -0.000 0.000 3/16464 140.0 14.884 14.884 14.884 -0.000 -0.000 0.000 3/16464 150.0 13.760 13.760 13.760 -0.000 -0.000 0.000 3/16464 160.0 12.800 12.800 12.800 -0.000 -0.000 0.000 3/16464 170.0 11.971 11.971 11.971 -0.000 -0.000 0.000 3/16464 180.0 11.246 11.246 11.246 -0.000 -0.000 0.000 3/16464 190.0 10.606 10.606 10.606 -0.000 -0.000 0.000 3/16464 200.0 10.038 10.038 10.038 -0.000 -0.000 0.000 3/16464 210.0 9.529 9.529 9.529 -0.000 -0.000 0.000 3/16464 220.0 9.070 9.070 9.070 -0.000 -0.000 0.000 3/16464 230.0 8.655 8.655 8.655 -0.000 -0.000 0.000 3/16464 240.0 8.277 8.277 8.277 -0.000 -0.000 0.000 3/16464 250.0 7.932 7.932 7.932 -0.000 -0.000 0.000 3/16464 260.0 7.614 7.614 7.614 -0.000 -0.000 0.000 3/16464 270.0 7.322 7.322 7.322 -0.000 -0.000 0.000 3/16464 280.0 7.051 7.051 7.051 -0.000 -0.000 0.000 3/16464 290.0 6.801 6.801 6.801 -0.000 -0.000 0.000 3/16464 300.0 6.567 6.567 6.567 -0.000 -0.000 0.000 3/16464 310.0 6.350 6.350 6.350 -0.000 -0.000 0.000 3/16464 320.0 6.146 6.146 6.146 -0.000 -0.000 0.000 3/16464 330.0 5.956 5.956 5.956 -0.000 -0.000 0.000 3/16464 340.0 5.777 5.777 5.777 -0.000 -0.000 0.000 3/16464 350.0 5.608 5.608 5.608 -0.000 -0.000 0.000 3/16464 360.0 5.450 5.450 5.450 -0.000 -0.000 0.000 3/16464 370.0 5.300 5.300 5.300 -0.000 -0.000 0.000 3/16464 380.0 5.158 5.158 5.158 -0.000 -0.000 0.000 3/16464 390.0 5.024 5.024 5.024 -0.000 -0.000 0.000 3/16464 400.0 4.896 4.896 4.896 -0.000 -0.000 0.000 3/16464 410.0 4.775 4.775 4.775 -0.000 -0.000 0.000 3/16464 420.0 4.660 4.660 4.660 -0.000 -0.000 0.000 3/16464 430.0 4.550 4.550 4.550 -0.000 -0.000 0.000 3/16464 440.0 4.446 4.446 4.446 -0.000 -0.000 0.000 3/16464 450.0 4.346 4.346 4.346 -0.000 -0.000 0.000 3/16464 460.0 4.250 4.250 4.250 -0.000 -0.000 0.000 3/16464 470.0 4.159 4.159 4.159 -0.000 -0.000 0.000 3/16464 480.0 4.071 4.071 4.071 -0.000 -0.000 0.000 3/16464 490.0 3.988 3.988 3.988 -0.000 -0.000 0.000 3/16464 500.0 3.907 3.907 3.907 -0.000 -0.000 0.000 3/16464 510.0 3.830 3.830 3.830 -0.000 -0.000 0.000 3/16464 520.0 3.756 3.756 3.756 -0.000 -0.000 0.000 3/16464 530.0 3.684 3.684 3.684 -0.000 -0.000 0.000 3/16464 540.0 3.616 3.616 3.616 -0.000 -0.000 0.000 3/16464 550.0 3.549 3.549 3.549 -0.000 -0.000 0.000 3/16464 560.0 3.486 3.486 3.486 -0.000 -0.000 0.000 3/16464 570.0 3.424 3.424 3.424 -0.000 -0.000 0.000 3/16464 580.0 3.365 3.365 3.365 -0.000 -0.000 0.000 3/16464 590.0 3.307 3.307 3.307 -0.000 -0.000 0.000 3/16464 600.0 3.252 3.252 3.252 -0.000 -0.000 0.000 3/16464 610.0 3.198 3.198 3.198 -0.000 -0.000 0.000 3/16464 620.0 3.147 3.147 3.147 -0.000 -0.000 0.000 3/16464 630.0 3.096 3.096 3.096 -0.000 -0.000 0.000 3/16464 640.0 3.048 3.048 3.048 -0.000 -0.000 0.000 3/16464 650.0 3.001 3.001 3.001 -0.000 -0.000 0.000 3/16464 660.0 2.955 2.955 2.955 -0.000 -0.000 0.000 3/16464 670.0 2.911 2.911 2.911 -0.000 -0.000 0.000 3/16464 680.0 2.868 2.868 2.868 -0.000 -0.000 0.000 3/16464 690.0 2.826 2.826 2.826 -0.000 -0.000 0.000 3/16464 700.0 2.786 2.786 2.786 -0.000 -0.000 0.000 3/16464 710.0 2.746 2.746 2.746 -0.000 -0.000 0.000 3/16464 720.0 2.708 2.708 2.708 -0.000 -0.000 0.000 3/16464 730.0 2.671 2.671 2.671 -0.000 -0.000 0.000 3/16464 740.0 2.635 2.635 2.635 -0.000 -0.000 0.000 3/16464 750.0 2.599 2.599 2.599 -0.000 -0.000 0.000 3/16464 760.0 2.565 2.565 2.565 -0.000 -0.000 0.000 3/16464 770.0 2.532 2.532 2.532 -0.000 -0.000 0.000 3/16464 780.0 2.499 2.499 2.499 -0.000 -0.000 0.000 3/16464 790.0 2.468 2.468 2.468 -0.000 -0.000 0.000 3/16464 800.0 2.437 2.437 2.437 -0.000 -0.000 0.000 3/16464 810.0 2.406 2.406 2.406 -0.000 -0.000 0.000 3/16464 820.0 2.377 2.377 2.377 -0.000 -0.000 0.000 3/16464 830.0 2.348 2.348 2.348 -0.000 -0.000 0.000 3/16464 840.0 2.320 2.320 2.320 -0.000 -0.000 0.000 3/16464 850.0 2.293 2.293 2.293 -0.000 -0.000 0.000 3/16464 860.0 2.266 2.266 2.266 -0.000 -0.000 0.000 3/16464 870.0 2.240 2.240 2.240 -0.000 -0.000 0.000 3/16464 880.0 2.215 2.215 2.215 -0.000 -0.000 0.000 3/16464 890.0 2.190 2.190 2.190 -0.000 -0.000 0.000 3/16464 900.0 2.165 2.165 2.165 -0.000 -0.000 0.000 3/16464 910.0 2.142 2.142 2.142 -0.000 -0.000 0.000 3/16464 920.0 2.118 2.118 2.118 -0.000 -0.000 0.000 3/16464 930.0 2.096 2.096 2.096 -0.000 -0.000 0.000 3/16464 940.0 2.073 2.073 2.073 -0.000 -0.000 0.000 3/16464 950.0 2.051 2.051 2.051 -0.000 -0.000 0.000 3/16464 960.0 2.030 2.030 2.030 -0.000 -0.000 0.000 3/16464 970.0 2.009 2.009 2.009 -0.000 -0.000 0.000 3/16464 980.0 1.988 1.988 1.988 -0.000 -0.000 0.000 3/16464 990.0 1.968 1.968 1.968 -0.000 -0.000 0.000 3/16464 1000.0 1.949 1.949 1.949 -0.000 -0.000 0.000 3/16464 Thermal conductivity related properties were written into "kappa-m141414.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:51:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|