----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:22:48]------------------------- 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 3.200867129999999 3.200867129999999 b 3.200867129999999 0.000000000000000 3.200867129999999 c 3.200867129999999 3.200867129999999 0.000000000000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 *2 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.401734259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.401734259999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.401734259999999 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 1 3 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 *5 I 0.50000000000000 0.00000000000000 0.00000000000000 126.904 > 2 6 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 2 7 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 2 8 I 0.00000000000000 0.50000000000000 0.00000000000000 126.904 > 2 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.803468519999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.803468519999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.803468519999997 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 6 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 1 7 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 1 8 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 9 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 1 10 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 1 11 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 1 12 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 1 13 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 1 14 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 1 15 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 1 16 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 1 17 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 1 18 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 1 19 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 1 20 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 1 21 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 1 22 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 1 23 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 1 26 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 1 27 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 28 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 1 29 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 1 30 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 1 31 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 1 32 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 1 *33 I 0.25000000000000 0.00000000000000 0.00000000000000 126.904 > 2 34 I 0.75000000000000 0.00000000000000 0.00000000000000 126.904 > 2 35 I 0.25000000000000 0.50000000000000 0.00000000000000 126.904 > 2 36 I 0.75000000000000 0.50000000000000 0.00000000000000 126.904 > 2 37 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 > 2 38 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 > 2 39 I 0.25000000000000 0.50000000000000 0.50000000000000 126.904 > 2 40 I 0.75000000000000 0.50000000000000 0.50000000000000 126.904 > 2 41 I 0.25000000000000 0.25000000000000 0.25000000000000 126.904 > 2 42 I 0.75000000000000 0.25000000000000 0.25000000000000 126.904 > 2 43 I 0.25000000000000 0.75000000000000 0.25000000000000 126.904 > 2 44 I 0.75000000000000 0.75000000000000 0.25000000000000 126.904 > 2 45 I 0.25000000000000 0.25000000000000 0.75000000000000 126.904 > 2 46 I 0.75000000000000 0.25000000000000 0.75000000000000 126.904 > 2 47 I 0.25000000000000 0.75000000000000 0.75000000000000 126.904 > 2 48 I 0.75000000000000 0.75000000000000 0.75000000000000 126.904 > 2 49 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 2 50 I 0.50000000000000 0.00000000000000 0.25000000000000 126.904 > 2 51 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 2 52 I 0.50000000000000 0.50000000000000 0.25000000000000 126.904 > 2 53 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 2 54 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 2 55 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 2 56 I 0.50000000000000 0.50000000000000 0.75000000000000 126.904 > 2 57 I 0.00000000000000 0.25000000000000 0.00000000000000 126.904 > 2 58 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 > 2 59 I 0.00000000000000 0.75000000000000 0.00000000000000 126.904 > 2 60 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 > 2 61 I 0.00000000000000 0.25000000000000 0.50000000000000 126.904 > 2 62 I 0.50000000000000 0.25000000000000 0.50000000000000 126.904 > 2 63 I 0.00000000000000 0.75000000000000 0.50000000000000 126.904 > 2 64 I 0.50000000000000 0.75000000000000 0.50000000000000 126.904 > 2 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4750357 0.0000000 0.0000000 0.0000000 3.4750357 0.0000000 0.0000000 0.0000000 3.4750357 -------------------------- Born effective charges -------------------------- 1 Na 1.1815022 0.0000000 0.0000000 0.0000000 1.1815022 0.0000000 0.0000000 0.0000000 1.1815022 2 I -1.1815022 0.0000000 0.0000000 0.0000000 -1.1815022 0.0000000 0.0000000 0.0000000 -1.1815022 ---------------------------------------------------------------------------- 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): 0.008 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:22:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:22:51]------------------------- 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 3.200867129999999 3.200867129999999 b 3.200867129999999 0.000000000000000 3.200867129999999 c 3.200867129999999 3.200867129999999 0.000000000000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.803468519999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.803468519999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.803468519999997 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 6 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 1 7 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 1 8 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 9 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 1 10 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 1 11 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 1 12 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 1 13 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 1 14 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 1 15 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 1 16 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 1 17 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 1 18 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 1 19 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 1 20 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 1 21 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 1 22 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 1 23 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 1 26 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 1 27 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 28 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 1 29 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 1 30 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 1 31 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 1 32 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 1 33 I 0.25000000000000 0.00000000000000 0.00000000000000 126.904 > 33 34 I 0.75000000000000 0.00000000000000 0.00000000000000 126.904 > 33 35 I 0.25000000000000 0.50000000000000 0.00000000000000 126.904 > 33 36 I 0.75000000000000 0.50000000000000 0.00000000000000 126.904 > 33 37 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 > 33 38 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 > 33 39 I 0.25000000000000 0.50000000000000 0.50000000000000 126.904 > 33 40 I 0.75000000000000 0.50000000000000 0.50000000000000 126.904 > 33 41 I 0.25000000000000 0.25000000000000 0.25000000000000 126.904 > 33 42 I 0.75000000000000 0.25000000000000 0.25000000000000 126.904 > 33 43 I 0.25000000000000 0.75000000000000 0.25000000000000 126.904 > 33 44 I 0.75000000000000 0.75000000000000 0.25000000000000 126.904 > 33 45 I 0.25000000000000 0.25000000000000 0.75000000000000 126.904 > 33 46 I 0.75000000000000 0.25000000000000 0.75000000000000 126.904 > 33 47 I 0.25000000000000 0.75000000000000 0.75000000000000 126.904 > 33 48 I 0.75000000000000 0.75000000000000 0.75000000000000 126.904 > 33 49 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 33 50 I 0.50000000000000 0.00000000000000 0.25000000000000 126.904 > 33 51 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 33 52 I 0.50000000000000 0.50000000000000 0.25000000000000 126.904 > 33 53 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 33 54 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 33 55 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 33 56 I 0.50000000000000 0.50000000000000 0.75000000000000 126.904 > 33 57 I 0.00000000000000 0.25000000000000 0.00000000000000 126.904 > 33 58 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 > 33 59 I 0.00000000000000 0.75000000000000 0.00000000000000 126.904 > 33 60 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 > 33 61 I 0.00000000000000 0.25000000000000 0.50000000000000 126.904 > 33 62 I 0.50000000000000 0.25000000000000 0.50000000000000 126.904 > 33 63 I 0.00000000000000 0.75000000000000 0.50000000000000 126.904 > 33 64 I 0.50000000000000 0.75000000000000 0.50000000000000 126.904 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4750357 0.0000000 0.0000000 0.0000000 3.4750357 0.0000000 0.0000000 0.0000000 3.4750357 -------------------------- Born effective charges -------------------------- 1 Na 1.1815022 0.0000000 0.0000000 0.0000000 1.1815022 0.0000000 0.0000000 0.0000000 1.1815022 2 I -1.1815022 0.0000000 0.0000000 0.0000000 -1.1815022 0.0000000 0.0000000 0.0000000 -1.1815022 ---------------------------------------------------------------------------- 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: 0.00000009 (xxx) 0.00000009 (xxx) 0.00000009 (xxx) 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 05:22:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:22:53]------------------------- 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 3.200867129999999 3.200867129999999 b 3.200867129999999 0.000000000000000 3.200867129999999 c 3.200867129999999 3.200867129999999 0.000000000000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.803468519999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.803468519999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.803468519999997 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 6 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 1 7 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 1 8 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 9 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 1 10 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 1 11 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 1 12 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 1 13 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 1 14 Na 0.50000000000000 0.25000000000000 0.75000000000000 22.990 > 1 15 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 1 16 Na 0.50000000000000 0.75000000000000 0.75000000000000 22.990 > 1 17 Na 0.25000000000000 0.00000000000000 0.25000000000000 22.990 > 1 18 Na 0.75000000000000 0.00000000000000 0.25000000000000 22.990 > 1 19 Na 0.25000000000000 0.50000000000000 0.25000000000000 22.990 > 1 20 Na 0.75000000000000 0.50000000000000 0.25000000000000 22.990 > 1 21 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 1 22 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 1 23 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 1 26 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 1 27 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 28 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 1 29 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 1 30 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 1 31 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 1 32 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 1 33 I 0.25000000000000 0.00000000000000 0.00000000000000 126.904 > 33 34 I 0.75000000000000 0.00000000000000 0.00000000000000 126.904 > 33 35 I 0.25000000000000 0.50000000000000 0.00000000000000 126.904 > 33 36 I 0.75000000000000 0.50000000000000 0.00000000000000 126.904 > 33 37 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 > 33 38 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 > 33 39 I 0.25000000000000 0.50000000000000 0.50000000000000 126.904 > 33 40 I 0.75000000000000 0.50000000000000 0.50000000000000 126.904 > 33 41 I 0.25000000000000 0.25000000000000 0.25000000000000 126.904 > 33 42 I 0.75000000000000 0.25000000000000 0.25000000000000 126.904 > 33 43 I 0.25000000000000 0.75000000000000 0.25000000000000 126.904 > 33 44 I 0.75000000000000 0.75000000000000 0.25000000000000 126.904 > 33 45 I 0.25000000000000 0.25000000000000 0.75000000000000 126.904 > 33 46 I 0.75000000000000 0.25000000000000 0.75000000000000 126.904 > 33 47 I 0.25000000000000 0.75000000000000 0.75000000000000 126.904 > 33 48 I 0.75000000000000 0.75000000000000 0.75000000000000 126.904 > 33 49 I 0.00000000000000 0.00000000000000 0.25000000000000 126.904 > 33 50 I 0.50000000000000 0.00000000000000 0.25000000000000 126.904 > 33 51 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 33 52 I 0.50000000000000 0.50000000000000 0.25000000000000 126.904 > 33 53 I 0.00000000000000 0.00000000000000 0.75000000000000 126.904 > 33 54 I 0.50000000000000 0.00000000000000 0.75000000000000 126.904 > 33 55 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 33 56 I 0.50000000000000 0.50000000000000 0.75000000000000 126.904 > 33 57 I 0.00000000000000 0.25000000000000 0.00000000000000 126.904 > 33 58 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 > 33 59 I 0.00000000000000 0.75000000000000 0.00000000000000 126.904 > 33 60 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 > 33 61 I 0.00000000000000 0.25000000000000 0.50000000000000 126.904 > 33 62 I 0.50000000000000 0.25000000000000 0.50000000000000 126.904 > 33 63 I 0.00000000000000 0.75000000000000 0.50000000000000 126.904 > 33 64 I 0.50000000000000 0.75000000000000 0.50000000000000 126.904 > 33 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4750357 0.0000000 0.0000000 0.0000000 3.4750357 0.0000000 0.0000000 0.0000000 3.4750357 -------------------------- Born effective charges -------------------------- 1 Na 1.1815022 0.0000000 0.0000000 0.0000000 1.1815022 0.0000000 0.0000000 0.0000000 1.1815022 2 I -1.1815022 0.0000000 0.0000000 0.0000000 -1.1815022 0.0000000 0.0000000 0.0000000 -1.1815022 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000009 (xxx) 0.00000009 (xxx) 0.00000009 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 1.03, Number of G-points: 307, Lambda: 0.20 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: 0.00e+00 0.00e+00 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 3.581 ( 0.000 0.000 0.000) 0.000 3.581 ( 0.000 0.000 0.000) 0.000 3.581 ( 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: 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( -9.813 9.813 9.813) 16.997 0.333 ( -9.813 9.813 9.813) 16.997 0.509 ( -15.022 15.022 15.022) 26.019 3.559 ( 1.200 -1.200 -1.200) 2.079 3.559 ( 1.200 -1.200 -1.200) 2.079 5.146 ( 1.360 -1.360 -1.360) 2.355 ======================= Grid point 2 (3/104) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( -9.223 9.223 9.223) 15.975 0.653 ( -9.223 9.223 9.223) 15.975 0.998 ( -14.067 14.067 14.067) 24.365 3.509 ( 1.662 -1.662 -1.662) 2.878 3.509 ( 1.662 -1.662 -1.662) 2.878 5.091 ( 1.724 -1.724 -1.724) 2.985 ======================= Grid point 3 (4/104) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -8.206 8.206 8.206) 14.214 0.946 ( -8.206 8.206 8.206) 14.214 1.442 ( -12.260 12.260 12.260) 21.235 3.459 ( 1.200 -1.200 -1.200) 2.078 3.459 ( 1.200 -1.200 -1.200) 2.078 5.046 ( 0.786 -0.786 -0.786) 1.362 ======================= Grid point 4 (5/104) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( -6.710 6.710 6.710) 11.622 1.197 ( -6.710 6.710 6.710) 11.622 1.809 ( -9.546 9.546 9.546) 16.534 3.433 ( 0.289 -0.289 -0.289) 0.501 3.433 ( 0.289 -0.289 -0.289) 0.501 5.046 ( -0.801 0.801 0.801) 1.387 ======================= Grid point 5 (6/104) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( -4.756 4.756 4.756) 8.238 1.390 ( -4.756 4.756 4.756) 8.238 2.074 ( -6.288 6.288 6.288) 10.890 3.436 ( -0.371 0.371 0.371) 0.643 3.436 ( -0.371 0.371 0.371) 0.643 5.093 ( -1.827 1.827 1.827) 3.164 ======================= Grid point 6 (7/104) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( -2.466 2.466 2.466) 4.270 1.511 ( -2.466 2.466 2.466) 4.270 2.230 ( -3.040 3.040 3.040) 5.265 3.451 ( -0.417 0.417 0.417) 0.723 3.451 ( -0.417 0.417 0.417) 0.723 5.152 ( -1.470 1.470 1.470) 2.546 ======================= Grid point 7 (8/104) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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| 1.553 ( -0.000 0.000 0.000) 0.000 1.553 ( -0.000 0.000 0.000) 0.000 2.280 ( -0.000 0.000 0.000) 0.000 3.459 ( -0.000 0.000 0.000) 0.000 3.459 ( -0.000 0.000 0.000) 0.000 5.179 ( -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: 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.285 ( -0.000 0.000 12.388) 12.388 0.285 ( -0.000 0.000 12.388) 12.388 0.684 ( -0.000 0.000 29.814) 29.814 3.588 ( -0.000 0.000 0.624) 0.624 3.588 ( -0.000 0.000 0.624) 0.624 5.085 ( 0.000 -0.000 -7.557) 7.557 ======================= Grid point 17 (10/104) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( -7.426 7.426 9.308) 14.033 0.560 ( -10.243 10.243 9.360) 17.247 1.048 ( -3.764 3.764 26.403) 26.935 3.540 ( 3.797 -3.797 0.522) 5.395 3.576 ( 1.767 -1.767 1.037) 2.706 5.016 ( -2.222 2.222 -9.780) 10.273 ======================= Grid point 18 (11/104) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( -8.851 8.851 6.699) 14.197 0.890 ( -9.759 9.759 8.738) 16.334 1.421 ( -5.768 5.768 20.723) 22.271 3.462 ( 2.971 -2.971 -0.117) 4.203 3.540 ( 2.569 -2.569 1.699) 4.010 4.967 ( -2.998 2.998 -9.071) 10.013 ======================= Grid point 19 (12/104) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( -8.558 8.558 4.895) 13.056 1.178 ( -7.148 7.148 8.733) 13.359 1.754 ( -6.405 6.405 14.009) 16.683 3.416 ( 1.076 -1.076 0.094) 1.524 3.506 ( 2.362 -2.362 2.277) 4.043 4.956 ( -4.185 4.185 -7.094) 9.239 ======================= Grid point 20 (13/104) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( -7.182 7.182 3.534) 10.754 1.397 ( -4.111 4.111 7.829) 9.752 2.011 ( -5.784 5.784 7.398) 11.028 3.414 ( -0.312 0.312 0.902) 1.004 3.487 ( 1.663 -1.663 2.342) 3.319 4.993 ( -5.249 5.249 -5.495) 9.236 ======================= Grid point 21 (14/104) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( -4.888 4.888 2.375) 7.309 1.533 ( -1.290 1.290 5.561) 5.852 2.176 ( -4.266 4.266 2.115) 6.393 3.441 ( -0.602 0.602 1.561) 1.778 3.481 ( 1.077 -1.077 1.754) 2.322 5.054 ( -5.273 5.273 -5.322) 9.162 ======================= Grid point 22 (15/104) ======================= q-point: ( 0.50 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( -1.975 1.975 1.252) 3.061 1.577 ( 1.072 -1.072 1.984) 2.497 2.250 ( -2.066 2.066 -1.291) 3.195 3.469 ( -0.061 0.061 1.928) 1.930 3.474 ( 0.912 -0.912 0.718) 1.476 5.096 ( -4.081 4.081 -6.450) 8.655 ======================= Grid point 23 (16/104) ======================= q-point: (-0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 2.930 -2.930 -2.374) 4.776 1.555 ( 1.162 -1.162 0.170) 1.652 2.239 ( 0.849 -0.849 -3.295) 3.506 3.454 ( 1.028 -1.028 -0.446) 1.521 3.485 ( 0.737 -0.737 2.518) 2.725 5.088 ( -2.432 2.432 -7.798) 8.523 ======================= Grid point 24 (17/104) ======================= q-point: (-0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 4.348 -4.348 -6.575) 9.002 1.491 ( 4.261 -4.261 -0.743) 6.071 2.136 ( 4.482 -4.482 -4.700) 7.891 3.420 ( 0.892 -0.892 -1.411) 1.893 3.496 ( 1.360 -1.360 3.764) 4.227 5.039 ( -1.454 1.454 -8.174) 8.429 ======================= Grid point 25 (18/104) ======================= q-point: (-0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 5.481 -5.481 -9.711) 12.425 1.350 ( 7.195 -7.195 -1.405) 10.272 1.932 ( 8.559 -8.559 -5.697) 13.378 3.390 ( -0.021 0.021 -1.824) 1.824 3.513 ( 1.597 -1.597 5.393) 5.847 4.986 ( -1.796 1.796 -7.064) 7.507 ======================= Grid point 26 (19/104) ======================= q-point: (-0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 6.542 -6.542 -11.152) 14.491 1.142 ( 9.764 -9.764 -1.762) 13.920 1.631 ( 12.508 -12.508 -5.694) 18.583 3.389 ( -1.605 1.605 -1.507) 2.725 3.545 ( 1.440 -1.440 6.309) 6.630 4.972 ( -3.034 3.034 -4.890) 6.505 ======================= Grid point 27 (20/104) ======================= q-point: (-0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 7.776 -7.776 -9.730) 14.684 0.882 ( 11.711 -11.711 -1.553) 16.634 1.258 ( 15.794 -15.794 -4.005) 22.693 3.429 ( -2.984 2.984 -0.725) 4.282 3.583 ( 1.052 -1.052 4.951) 5.170 5.011 ( -3.944 3.944 -2.436) 6.087 ======================= Grid point 28 (21/104) ======================= q-point: (-0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 8.988 -8.988 -0.000) 12.711 0.595 ( 12.901 -12.901 -0.000) 18.245 0.853 ( 18.079 -18.079 -0.000) 25.568 3.497 ( -3.198 3.198 0.000) 4.523 3.595 ( 0.650 -0.650 -0.000) 0.920 5.084 ( -3.536 3.536 0.000) 5.001 ======================= Grid point 31 (22/104) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( -0.000 0.000 10.697) 10.697 0.545 ( -0.000 0.000 10.697) 10.697 1.311 ( -0.000 0.000 25.851) 25.851 3.607 ( -0.000 0.000 1.055) 1.055 3.607 ( -0.000 0.000 1.055) 1.055 4.843 ( 0.000 -0.000 -13.874) 13.874 ======================= Grid point 32 (23/104) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( -4.927 4.927 8.613) 11.078 0.764 ( -8.516 8.516 8.646) 14.825 1.595 ( -1.217 1.217 21.798) 21.866 3.562 ( 4.315 -4.315 1.256) 6.230 3.603 ( 1.420 -1.420 1.349) 2.419 4.735 ( -4.686 4.686 -14.905) 16.311 ======================= Grid point 33 (24/104) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( -6.909 6.909 6.330) 11.642 1.068 ( -10.026 10.026 7.334) 15.964 1.836 ( -1.592 1.592 15.326) 15.490 3.481 ( 3.684 -3.684 1.505) 5.423 3.580 ( 2.061 -2.061 1.778) 3.415 4.711 ( -7.067 7.067 -13.276) 16.617 ======================= Grid point 34 (25/104) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( -7.162 7.162 4.617) 11.131 1.352 ( -7.773 7.773 7.006) 13.036 2.003 ( -2.073 2.073 7.217) 7.790 3.446 ( 1.439 -1.439 2.375) 3.128 3.555 ( 2.041 -2.041 1.971) 3.496 4.746 ( -8.136 8.136 -11.285) 16.117 ======================= Grid point 35 (26/104) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( -6.070 6.070 3.325) 9.205 1.555 ( -3.401 3.401 6.287) 7.916 2.099 ( -3.255 3.255 -0.015) 4.603 3.462 ( 0.160 -0.160 3.318) 3.326 3.533 ( 1.753 -1.753 1.695) 3.003 4.810 ( -8.254 8.254 -10.579) 15.753 ======================= Grid point 36 (27/104) ======================= q-point: ( 0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( -3.850 3.850 2.194) 5.870 1.633 ( 1.055 -1.055 2.907) 3.268 2.159 ( -3.834 3.834 -3.199) 6.296 3.501 ( 0.129 -0.129 3.918) 3.922 3.512 ( 1.566 -1.566 1.023) 2.440 4.865 ( -7.341 7.341 -11.208) 15.277 ======================= Grid point 37 (28/104) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( -0.957 0.957 1.118) 1.756 1.580 ( 3.637 -3.637 -2.339) 5.650 2.192 ( -1.935 1.935 -3.115) 4.146 3.483 ( 1.663 -1.663 0.190) 2.359 3.541 ( 0.646 -0.646 4.622) 4.712 4.882 ( -5.774 5.774 -12.071) 14.573 ======================= Grid point 38 (29/104) ======================= q-point: (-0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 5.006 -5.006 -6.205) 9.414 1.559 ( 2.087 -2.087 0.211) 2.959 2.163 ( 1.683 -1.683 -2.847) 3.711 3.442 ( 1.860 -1.860 -0.558) 2.689 3.577 ( 1.170 -1.170 5.608) 5.847 4.859 ( -4.357 4.357 -11.787) 13.300 ======================= Grid point 39 (30/104) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 6.119 -6.119 -7.420) 11.400 1.478 ( 5.045 -5.045 -0.362) 7.144 2.048 ( 5.858 -5.858 -2.815) 8.750 3.393 ( 1.560 -1.560 -0.941) 2.399 3.613 ( 1.468 -1.468 6.016) 6.364 4.827 ( -3.785 3.785 -9.417) 10.832 ======================= Grid point 40 (31/104) ======================= q-point: (-0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 7.286 -7.286 -5.632) 11.742 1.329 ( 7.862 -7.862 -0.494) 11.130 1.842 ( 9.939 -9.939 -2.098) 14.212 3.361 ( 0.278 -0.278 -0.719) 0.820 3.640 ( 1.444 -1.444 4.356) 4.811 4.832 ( -4.036 4.036 -4.989) 7.581 ======================= Grid point 41 (32/104) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 8.250 -8.250 -0.000) 11.667 1.122 ( 10.256 -10.256 -0.000) 14.505 1.567 ( 13.430 -13.430 -0.000) 18.993 3.371 ( -1.606 1.606 0.000) 2.271 3.637 ( 1.205 -1.205 -0.000) 1.704 4.899 ( -4.348 4.348 0.000) 6.149 ======================= Grid point 46 (33/104) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -0.000 0.000 8.300) 8.300 0.758 ( -0.000 0.000 8.300) 8.300 1.813 ( -0.000 0.000 18.541) 18.541 3.633 ( -0.000 0.000 1.194) 1.194 3.633 ( -0.000 0.000 1.194) 1.194 4.489 ( 0.000 -0.000 -17.071) 17.071 ======================= Grid point 47 (34/104) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -3.779 3.779 6.601) 8.493 0.937 ( -7.740 7.740 6.717) 12.842 1.986 ( 0.384 -0.384 12.431) 12.443 3.591 ( 4.092 -4.092 1.270) 5.925 3.633 ( 1.101 -1.101 1.297) 2.027 4.383 ( -6.651 6.651 -15.650) 18.259 ======================= Grid point 48 (35/104) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -5.865 5.865 4.899) 9.632 1.215 ( -10.210 10.210 5.720) 15.532 2.063 ( 1.070 -1.070 4.273) 4.533 3.525 ( 3.004 -3.004 2.572) 4.966 3.616 ( 1.687 -1.687 1.413) 2.773 4.406 ( -9.191 9.191 -13.260) 18.569 ======================= Grid point 49 (36/104) ======================= q-point: ( 0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( -6.370 6.370 3.599) 9.701 1.492 ( -8.351 8.351 5.496) 13.027 2.046 ( 0.315 -0.315 -3.407) 3.436 3.521 ( 1.104 -1.104 4.417) 4.685 3.591 ( 1.870 -1.870 1.292) 2.943 4.476 ( -9.501 9.501 -12.390) 18.278 ======================= Grid point 50 (37/104) ======================= q-point: ( 0.50 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( -5.365 5.365 2.542) 8.002 1.667 ( -1.678 1.678 3.187) 3.974 2.016 ( -3.792 3.792 -6.377) 8.331 3.562 ( 0.468 -0.468 5.542) 5.582 3.562 ( 1.869 -1.869 0.906) 2.794 4.542 ( -8.905 8.905 -12.872) 18.008 ======================= Grid point 51 (38/104) ======================= q-point: (-0.43 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( -3.127 3.127 1.546) 4.685 1.628 ( 3.520 -3.520 -3.765) 6.241 2.082 ( -5.137 5.137 -2.387) 7.647 3.528 ( 1.915 -1.915 0.405) 2.738 3.616 ( 0.634 -0.634 6.289) 6.353 4.582 ( -7.807 7.807 -13.318) 17.299 ======================= Grid point 53 (39/104) ======================= q-point: (-0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 4.779 -4.779 -5.886) 8.963 1.585 ( -0.280 0.280 0.662) 0.771 2.144 ( -1.612 1.612 -1.037) 2.505 3.484 ( 2.148 -2.148 -0.041) 3.039 3.670 ( 1.041 -1.041 6.409) 6.576 4.600 ( -6.593 6.593 -11.840) 15.071 ======================= Grid point 54 (40/104) ======================= q-point: (-0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 5.788 -5.788 -4.152) 9.178 1.563 ( 2.595 -2.595 0.093) 3.671 2.123 ( 2.529 -2.529 -0.839) 3.674 3.432 ( 2.327 -2.327 -0.249) 3.300 3.705 ( 1.395 -1.395 4.397) 4.819 4.627 ( -5.567 5.567 -6.997) 10.533 ======================= Grid point 55 (41/104) ======================= q-point: (-0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 6.810 -6.810 -0.000) 9.631 1.474 ( 5.329 -5.329 -0.000) 7.536 2.016 ( 6.464 -6.464 -0.000) 9.142 3.382 ( 1.809 -1.809 -0.000) 2.559 3.698 ( 1.478 -1.478 -0.000) 2.090 4.702 ( -4.752 4.752 0.000) 6.720 ======================= Grid point 62 (42/104) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -0.000 0.000 5.689) 5.689 0.914 ( -0.000 0.000 5.689) 5.689 2.101 ( -0.000 0.000 6.353) 6.353 3.658 ( -0.000 0.000 1.066) 1.066 3.658 ( -0.000 0.000 1.066) 1.066 4.127 ( 0.000 -0.000 -14.058) 14.058 ======================= Grid point 63 (43/104) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( -3.335 3.335 4.339) 6.409 1.062 ( -7.638 7.638 4.475) 11.692 2.113 ( 1.407 -1.407 -1.501) 2.492 3.623 ( 3.155 -3.155 1.814) 4.816 3.659 ( 0.908 -0.908 0.996) 1.625 4.082 ( -6.941 6.941 -10.535) 14.399 ======================= Grid point 64 (44/104) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( -5.479 5.479 3.168) 8.372 1.322 ( -10.763 10.763 3.836) 15.697 2.018 ( 2.050 -2.050 -7.713) 8.240 3.603 ( 1.597 -1.597 4.338) 4.891 3.642 ( 1.515 -1.515 0.879) 2.316 4.145 ( -8.199 8.199 -9.880) 15.234 ======================= Grid point 65 (45/104) ======================= q-point: ( 0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( -6.058 6.058 2.235) 8.854 1.593 ( -8.707 8.707 3.486) 12.798 1.879 ( 0.334 -0.334 -10.190) 10.201 3.613 ( 1.837 -1.837 0.632) 2.674 3.640 ( 0.542 -0.542 6.140) 6.188 4.212 ( -8.089 8.089 -10.986) 15.860 ======================= Grid point 66 (46/104) ======================= q-point: ( 0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( -5.017 5.017 1.369) 7.227 1.648 ( 2.611 -2.611 -4.968) 6.190 1.910 ( -8.322 8.322 -1.497) 11.864 3.575 ( 1.967 -1.967 0.332) 2.802 3.704 ( 0.493 -0.493 6.964) 6.999 4.262 ( -7.886 7.886 -11.512) 16.028 ======================= Grid point 67 (47/104) ======================= q-point: (-0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 3.891 -3.891 -4.078) 6.849 1.558 ( -2.765 2.765 0.557) 3.949 2.063 ( -5.248 5.248 0.021) 7.422 3.532 ( 2.092 -2.092 0.085) 2.960 3.760 ( 1.008 -1.008 5.239) 5.429 4.322 ( -7.767 7.767 -8.115) 13.657 ======================= Grid point 68 (48/104) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 4.849 -4.849 -0.000) 6.857 1.593 ( -0.044 0.044 0.000) 0.062 2.135 ( -1.215 1.215 0.000) 1.718 3.484 ( 2.315 -2.315 -0.000) 3.275 3.763 ( 1.374 -1.374 -0.000) 1.943 4.442 ( -7.061 7.061 0.000) 9.986 ======================= Grid point 77 (49/104) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( -0.000 0.000 3.326) 3.326 1.013 ( -0.000 0.000 3.326) 3.326 2.076 ( 0.000 -0.000 -7.990) 7.990 3.679 ( -0.000 0.000 0.768) 0.768 3.679 ( -0.000 0.000 0.768) 0.768 3.909 ( 0.000 -0.000 -5.230) 5.230 ======================= Grid point 78 (50/104) ======================= q-point: ( 0.43 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( -3.247 3.247 2.332) 5.150 1.138 ( -7.835 7.835 2.435) 11.345 1.949 ( 1.248 -1.248 -11.366) 11.503 3.674 ( 0.903 -0.903 2.486) 2.795 3.677 ( 0.843 -0.843 0.598) 1.333 3.922 ( -4.189 4.189 -4.257) 7.295 ======================= Grid point 79 (51/104) ======================= q-point: ( 0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( -5.432 5.432 1.514) 7.830 1.386 ( -11.415 11.415 1.926) 16.258 1.791 ( 1.585 -1.585 -10.315) 10.556 3.656 ( 1.487 -1.487 0.392) 2.139 3.710 ( -0.302 0.302 5.056) 5.074 3.964 ( -4.791 4.791 -6.621) 9.473 ======================= Grid point 80 (52/104) ======================= q-point: ( 0.57 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( -5.989 5.989 0.752) 8.502 1.634 ( -2.298 2.298 -0.882) 3.367 1.688 ( -7.035 7.035 -3.810) 10.653 3.621 ( 1.859 -1.859 0.174) 2.634 3.787 ( -0.093 0.093 6.573) 6.575 3.994 ( -5.984 5.984 -8.144) 11.745 ======================= Grid point 81 (53/104) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 427 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( -4.918 4.918 0.000) 6.956 1.566 ( 2.890 -2.890 -0.000) 4.087 1.905 ( -8.903 8.903 0.000) 12.591 3.579 ( 2.006 -2.006 -0.000) 2.838 3.817 ( 1.023 -1.023 -0.000) 1.447 4.097 ( -7.782 7.782 0.000) 11.005 ======================= Grid point 92 (54/104) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( -0.000 0.000 1.463) 1.463 1.066 ( -0.000 0.000 1.463) 1.463 1.831 ( 0.000 -0.000 -11.261) 11.261 3.692 ( -0.000 0.000 0.395) 0.395 3.692 ( -0.000 0.000 0.395) 0.395 3.862 ( 0.000 -0.000 -0.104) 0.104 ======================= Grid point 93 (55/104) ======================= q-point: ( 0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -3.273 3.273 0.717) 4.684 1.173 ( -8.028 8.028 0.755) 11.378 1.719 ( 0.719 -0.719 -6.718) 6.795 3.686 ( 0.840 -0.840 0.196) 1.204 3.718 ( -1.900 1.900 1.147) 2.922 3.868 ( -0.444 0.444 -0.977) 1.162 ======================= Grid point 94 (56/104) ======================= q-point: (-0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 428 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( -5.453 5.453 0.000) 7.711 1.408 ( -11.791 11.791 0.000) 16.675 1.658 ( 1.308 -1.308 -0.000) 1.850 3.660 ( 1.495 -1.495 -0.000) 2.114 3.806 ( -4.771 4.771 0.000) 6.747 3.853 ( 0.558 -0.558 -0.000) 0.789 ======================= Grid point 110 (57/104) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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| 1.082 ( -0.000 0.000 0.000) 0.000 1.082 ( -0.000 0.000 0.000) 0.000 1.687 ( -0.000 0.000 0.000) 0.000 3.696 ( -0.000 0.000 0.000) 0.000 3.696 ( -0.000 0.000 0.000) 0.000 3.866 ( -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: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( -0.000 6.393 9.673) 11.594 0.798 ( -0.000 17.138 7.746) 18.808 1.361 ( -0.000 4.972 23.363) 23.887 3.479 ( 0.000 -7.705 0.822) 7.749 3.615 ( -0.000 0.718 1.097) 1.312 4.910 ( 0.000 3.080 -11.368) 11.777 ======================= Grid point 237 (59/104) ======================= q-point: ( 0.29 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( -6.940 6.850 7.810) 12.493 1.075 ( -2.201 14.771 6.986) 16.488 1.662 ( -1.942 5.334 17.786) 18.670 3.415 ( -0.358 -5.448 1.127) 5.575 3.611 ( 4.460 1.075 1.412) 4.800 4.843 ( -4.165 2.990 -10.565) 11.743 ======================= Grid point 238 (60/104) ======================= q-point: ( 0.36 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( -8.527 6.722 5.920) 12.367 1.318 ( -2.637 9.876 6.701) 12.222 1.910 ( -2.987 5.258 10.760) 12.342 3.396 ( -0.916 -2.225 1.826) 3.020 3.582 ( 5.757 1.159 1.715) 6.118 4.835 ( -7.697 3.044 -8.892) 12.148 ======================= Grid point 239 (61/104) ======================= q-point: ( 0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -7.285 6.292 4.294) 10.541 1.495 ( -1.853 4.338 5.983) 7.619 2.082 ( -3.438 4.602 3.894) 6.940 3.420 ( -1.015 -0.134 2.454) 2.659 3.552 ( 5.080 0.925 1.707) 5.439 4.876 ( -9.873 2.841 -7.924) 12.975 ======================= Grid point 240 (62/104) ======================= q-point: ( 0.50 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( -4.166 5.164 2.639) 7.140 1.587 ( -0.330 -0.166 4.030) 4.046 2.178 ( -3.595 2.846 -0.962) 4.685 3.460 ( -0.510 0.377 2.636) 2.712 3.527 ( 3.929 0.499 1.345) 4.182 4.927 ( -10.381 1.785 -8.327) 13.427 ======================= Grid point 241 (63/104) ======================= q-point: (-0.43 0.14 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( -0.102 0.000 -0.102) 0.144 1.600 ( 1.482 -0.000 1.482) 2.096 2.208 ( -3.162 0.000 -3.162) 4.471 3.488 ( 1.243 0.000 1.243) 1.758 3.509 ( 2.240 0.000 2.240) 3.168 4.950 ( -9.538 0.000 -9.538) 13.489 ======================= Grid point 252 (64/104) ======================= q-point: ( 0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( -0.000 5.353 7.917) 9.556 0.962 ( -0.000 15.038 6.835) 16.519 1.821 ( -0.000 0.927 16.970) 16.995 3.510 ( 0.000 -7.848 1.679) 8.025 3.642 ( -0.000 0.802 1.237) 1.474 4.607 ( 0.000 7.615 -15.054) 16.870 ======================= Grid point 253 (65/104) ======================= q-point: ( 0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( -5.145 6.381 6.199) 10.277 1.217 ( -3.221 13.937 5.851) 15.454 1.981 ( -0.241 0.493 9.806) 9.821 3.458 ( -0.013 -5.009 2.504) 5.600 3.643 ( 3.913 1.101 1.350) 4.283 4.568 ( -5.784 7.690 -13.358) 16.463 ======================= Grid point 254 (66/104) ======================= q-point: ( 0.43 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( -6.654 6.656 4.558) 10.457 1.456 ( -4.229 8.958 5.639) 11.399 2.058 ( -0.584 1.265 1.803) 2.279 3.457 ( -0.418 -1.872 3.581) 4.062 3.618 ( 5.129 0.975 1.437) 5.415 4.597 ( -9.559 6.689 -11.959) 16.707 ======================= Grid point 255 (67/104) ======================= q-point: ( 0.50 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( -5.624 6.108 3.164) 8.885 1.616 ( -2.416 1.934 4.589) 5.535 2.081 ( -2.281 3.201 -3.942) 5.567 3.494 ( -0.428 -0.622 4.085) 4.154 3.587 ( 4.782 0.607 1.459) 5.036 4.649 ( -11.110 5.290 -11.880) 17.104 ======================= Grid point 256 (68/104) ======================= q-point: ( 0.57 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( -2.830 3.828 1.694) 5.053 1.643 ( 1.233 -2.536 0.132) 2.823 2.108 ( -4.565 2.854 -4.250) 6.859 3.525 ( 1.308 -0.715 2.081) 2.560 3.569 ( 2.793 0.177 3.535) 4.509 4.687 ( -11.025 3.528 -12.580) 17.095 ======================= Grid point 257 (69/104) ======================= q-point: (-0.36 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 2.276 -5.118 -3.912) 6.832 1.605 ( 1.887 1.859 -0.327) 2.669 2.136 ( -4.000 -0.512 -2.463) 4.726 3.497 ( 3.088 -0.803 0.069) 3.191 3.602 ( 1.163 -0.689 5.678) 5.836 4.692 ( -10.144 1.624 -12.695) 16.331 ======================= Grid point 258 (70/104) ======================= q-point: (-0.29 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( 4.473 -6.332 -6.139) 9.889 1.572 ( 3.671 -2.037 -0.642) 4.247 2.119 ( -0.244 -3.115 -1.581) 3.502 3.449 ( 3.286 -0.872 -0.415) 3.425 3.644 ( 1.266 -1.240 5.939) 6.198 4.675 ( -9.448 -0.075 -10.805) 14.353 ======================= Grid point 259 (71/104) ======================= q-point: (-0.21 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 5.922 -7.003 -4.575) 10.249 1.463 ( 4.939 -7.295 -0.811) 8.846 2.033 ( 5.706 -4.146 -1.022) 7.127 3.403 ( 3.031 0.127 -0.435) 3.065 3.673 ( 1.377 -1.475 4.182) 4.643 4.675 ( -9.578 -1.407 -6.163) 11.477 ======================= Grid point 260 (72/104) ======================= q-point: (-0.14 0.21 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 7.271 -7.420 -0.000) 10.389 1.288 ( 5.822 -12.107 -0.000) 13.434 1.877 ( 12.284 -4.648 -0.000) 13.134 3.385 ( 2.184 2.644 0.000) 3.430 3.666 ( 1.345 -1.337 -0.000) 1.897 4.730 ( -10.279 -2.410 0.000) 10.558 ======================= Grid point 267 (73/104) ======================= q-point: ( 0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( -0.000 4.926 5.536) 7.410 1.098 ( -0.000 13.881 5.287) 14.854 2.079 ( -0.000 -1.694 5.312) 5.575 3.550 ( 0.000 -6.372 2.088) 6.705 3.668 ( -0.000 0.874 1.097) 1.403 4.276 ( 0.000 9.859 -13.647) 16.836 ======================= Grid point 268 (74/104) ======================= q-point: ( 0.43 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -4.334 6.137 4.167) 8.591 1.334 ( -4.042 13.575 4.569) 14.883 2.067 ( 0.810 -2.041 -2.379) 3.237 3.527 ( -0.079 -3.461 3.833) 5.165 3.670 ( 3.527 1.125 1.075) 3.855 4.279 ( -6.291 8.816 -11.968) 16.141 ======================= Grid point 269 (75/104) ======================= q-point: ( 0.50 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( -5.870 6.459 3.004) 9.230 1.567 ( -5.352 8.388 4.233) 10.813 1.984 ( 0.355 0.119 -7.806) 7.815 3.553 ( -0.311 -1.637 4.804) 5.084 3.647 ( 4.588 0.946 1.395) 4.888 4.325 ( -9.393 7.022 -11.877) 16.691 ======================= Grid point 270 (76/104) ======================= q-point: ( 0.57 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( -4.917 5.634 1.991) 7.738 1.671 ( -0.346 -1.746 -0.869) 1.981 1.951 ( -4.863 5.646 -5.510) 9.268 3.577 ( 1.906 -1.015 2.019) 2.956 3.642 ( 2.317 0.236 4.779) 5.316 4.371 ( -10.378 5.479 -12.492) 17.140 ======================= Grid point 271 (77/104) ======================= q-point: (-0.36 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( -0.348 -1.313 -1.471) 2.002 1.583 ( 1.055 0.491 -3.085) 3.297 2.045 ( -6.555 2.880 -1.075) 7.240 3.545 ( 3.323 -0.832 0.313) 3.440 3.691 ( 0.895 -0.759 6.442) 6.548 4.403 ( -10.438 4.116 -11.836) 16.309 ======================= Grid point 272 (78/104) ======================= q-point: (-0.29 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 3.858 -5.727 -3.821) 7.892 1.602 ( 1.004 0.883 -0.003) 1.338 2.108 ( -4.054 -1.034 -0.377) 4.200 3.497 ( 3.502 -1.120 -0.032) 3.676 3.733 ( 1.065 -1.387 4.626) 4.946 4.444 ( -10.270 2.623 -7.561) 13.020 ======================= Grid point 273 (79/104) ======================= q-point: (-0.21 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 5.016 -6.540 -0.000) 8.242 1.565 ( 3.242 -3.253 -0.000) 4.593 2.103 ( 0.357 -3.115 -0.000) 3.135 3.444 ( 3.531 -1.052 -0.000) 3.685 3.730 ( 1.280 -1.595 -0.000) 2.045 4.532 ( -9.986 0.668 0.000) 10.008 ======================= Grid point 282 (80/104) ======================= q-point: ( 0.43 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( -0.000 4.754 3.269) 5.769 1.196 ( -0.000 13.831 3.464) 14.258 2.044 ( 0.000 -2.539 -7.770) 8.175 3.609 ( 0.000 -3.825 3.206) 4.991 3.690 ( -0.000 0.921 0.786) 1.211 4.030 ( 0.000 8.043 -8.201) 11.487 ======================= Grid point 283 (81/104) ======================= q-point: ( 0.50 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( -4.198 6.018 2.284) 7.685 1.419 ( -4.589 14.005 2.939) 15.028 1.904 ( 0.914 -2.210 -10.655) 10.920 3.624 ( -0.051 -1.851 4.395) 4.769 3.693 ( 2.667 1.111 1.226) 3.139 4.050 ( -5.106 6.218 -8.521) 11.719 ======================= Grid point 284 (82/104) ======================= q-point: ( 0.57 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( -5.743 6.331 1.484) 8.676 1.635 ( -4.456 5.690 1.325) 7.348 1.774 ( -1.491 3.149 -8.663) 9.337 3.632 ( 2.808 -0.630 1.385) 3.194 3.716 ( 0.642 0.203 5.472) 5.514 4.081 ( -7.533 5.102 -9.827) 13.392 ======================= Grid point 285 (83/104) ======================= q-point: (-0.36 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( -4.679 5.463 0.778) 7.235 1.582 ( 2.010 -3.695 -4.234) 5.968 1.899 ( -8.091 7.300 -0.207) 10.899 3.595 ( 3.635 -0.584 0.255) 3.691 3.777 ( 0.452 -0.828 5.713) 5.791 4.125 ( -9.276 5.058 -8.233) 13.394 ======================= Grid point 287 (84/104) ======================= q-point: (-0.29 0.36 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 2.950 -4.742 -0.000) 5.585 1.572 ( -2.030 3.669 0.000) 4.193 2.038 ( -6.893 2.429 0.000) 7.309 3.548 ( 3.565 -0.880 -0.000) 3.672 3.790 ( 0.959 -1.450 -0.000) 1.739 4.241 ( -10.358 4.578 0.000) 11.324 ======================= Grid point 298 (85/104) ======================= q-point: ( 0.50 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -0.000 4.693 1.446) 4.911 1.253 ( -0.000 14.266 1.686) 14.365 1.810 ( 0.000 -1.758 -10.718) 10.862 3.683 ( -0.000 -0.640 2.946) 3.014 3.703 ( -0.000 0.945 0.402) 1.028 3.902 ( 0.000 3.127 -3.653) 4.809 ======================= Grid point 299 (86/104) ======================= q-point: ( 0.57 0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( -4.297 5.978 0.713) 7.396 1.464 ( -4.900 14.849 1.144) 15.678 1.688 ( 0.650 -1.917 -6.418) 6.730 3.681 ( 3.398 0.306 0.650) 3.473 3.758 ( -2.795 1.367 4.368) 5.363 3.893 ( -2.366 1.876 -5.635) 6.393 ======================= Grid point 300 (87/104) ======================= q-point: (-0.36 -0.57 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( -5.778 6.325 0.000) 8.567 1.612 ( 1.309 -2.866 -0.000) 3.151 1.699 ( -7.794 12.045 0.000) 14.347 3.643 ( 3.854 -0.144 -0.000) 3.857 3.835 ( 0.523 -1.075 -0.000) 1.196 3.917 ( -7.825 4.903 0.000) 9.234 ======================= Grid point 315 (88/104) ======================= q-point: (-0.43 -0.50 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( -0.000 4.679 0.000) 4.679 1.272 ( -0.000 14.539 0.000) 14.539 1.672 ( 0.000 -1.311 0.000) 1.311 3.707 ( -0.000 0.952 0.000) 0.952 3.720 ( -0.000 2.049 0.000) 2.049 3.859 ( 0.000 -0.573 0.000) 0.573 ======================= Grid point 476 (89/104) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( -0.000 7.013 5.252) 8.762 1.405 ( -0.000 11.461 4.800) 12.426 2.055 ( -0.000 0.315 2.802) 2.819 3.452 ( -0.000 -2.149 3.714) 4.291 3.695 ( -0.000 1.451 1.179) 1.870 4.468 ( 0.000 6.264 -12.520) 14.000 ======================= Grid point 477 (90/104) ======================= q-point: ( 0.50 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( -3.955 6.822 3.997) 8.841 1.563 ( -1.522 5.662 3.991) 7.093 2.059 ( -0.168 1.771 -3.576) 3.994 3.487 ( -0.194 -0.397 4.424) 4.446 3.700 ( 4.065 1.489 1.083) 4.462 4.428 ( -6.770 3.989 -11.942) 14.296 ======================= Grid point 478 (91/104) ======================= q-point: ( 0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1376 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -5.092 6.103 2.730) 8.404 1.636 ( -1.107 -1.231 1.510) 2.241 2.035 ( -1.559 2.955 -6.376) 7.199 3.536 ( 0.095 -0.062 4.397) 4.399 3.671 ( 5.536 1.029 1.228) 5.764 4.429 ( -10.887 1.865 -12.014) 16.320 ======================= Grid point 479 (92/104) ======================= q-point: (-0.36 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( -0.673 0.000 -0.673) 0.952 1.615 ( -1.282 -0.000 -1.282) 1.813 2.025 ( -4.429 0.000 -4.429) 6.263 3.566 ( 2.280 0.000 2.280) 3.224 3.645 ( 3.496 0.000 3.496) 4.944 4.435 ( -12.128 0.000 -12.128) 17.151 ======================= Grid point 492 (93/104) ======================= q-point: ( 0.50 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( -0.000 6.828 3.154) 7.521 1.501 ( -0.000 11.045 3.743) 11.662 1.993 ( 0.000 -1.060 -7.734) 7.806 3.550 ( -0.000 -1.474 5.002) 5.215 3.718 ( -0.000 1.527 0.833) 1.740 4.198 ( 0.000 6.227 -11.182) 12.799 ======================= Grid point 493 (94/104) ======================= q-point: ( 0.57 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -3.775 6.687 2.199) 7.987 1.632 ( -1.650 2.870 1.758) 3.748 1.901 ( -0.449 3.156 -9.031) 9.577 3.597 ( 0.265 -0.653 5.325) 5.371 3.722 ( 3.497 1.411 0.991) 3.899 4.166 ( -6.390 3.655 -11.143) 13.355 ======================= Grid point 494 (95/104) ======================= q-point: ( 0.64 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( -4.554 5.605 1.357) 7.348 1.605 ( 0.342 -4.083 -4.387) 6.002 1.911 ( -4.148 4.345 -3.173) 6.794 3.625 ( 3.194 -0.093 2.598) 4.118 3.719 ( 2.097 0.082 3.949) 4.473 4.167 ( -9.817 2.159 -10.829) 14.775 ======================= Grid point 495 (96/104) ======================= q-point: (-0.29 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( 2.016 -5.483 -3.342) 6.730 1.594 ( -2.340 4.165 -0.241) 4.784 1.972 ( -6.606 -0.835 -0.765) 6.703 3.590 ( 4.854 0.045 0.334) 4.866 3.753 ( 0.736 -1.279 4.562) 4.794 4.197 ( -11.229 1.044 -7.557) 13.576 ======================= Grid point 496 (97/104) ======================= q-point: (-0.21 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 742 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 3.043 -6.392 -0.000) 7.079 1.621 ( 1.546 -0.164 -0.000) 1.555 2.023 ( -6.889 -2.722 -0.000) 7.407 3.537 ( 4.769 -0.104 -0.000) 4.770 3.754 ( 0.894 -1.677 -0.000) 1.901 4.283 ( -11.777 -1.018 0.000) 11.821 ======================= Grid point 507 (98/104) ======================= q-point: ( 0.57 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 0.000 6.754 1.409) 6.899 1.569 ( -0.000 10.705 2.279) 10.945 1.771 ( -0.000 -0.295 -10.141) 10.145 3.670 ( 0.000 -0.504 5.619) 5.642 3.732 ( -0.000 1.567 0.422) 1.623 3.979 ( -0.000 3.329 -8.398) 9.033 ======================= Grid point 508 (99/104) ======================= q-point: ( 0.64 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 1372 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( -3.862 6.639 0.704) 7.713 1.607 ( 0.356 -3.359 -3.197) 4.650 1.768 ( -2.918 9.138 -1.692) 9.741 3.693 ( 4.831 0.672 1.912) 5.239 3.773 ( -1.200 0.153 4.927) 5.074 3.943 ( -5.768 2.204 -8.580) 10.571 ======================= Grid point 509 (100/104) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 744 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( -4.837 5.933 0.000) 7.655 1.528 ( 1.330 -4.688 -0.000) 4.873 1.885 ( -5.340 3.958 0.000) 6.647 3.648 ( 5.481 0.445 -0.000) 5.499 3.806 ( 0.484 -1.503 -0.000) 1.578 4.007 ( -10.058 2.761 0.000) 10.430 ======================= Grid point 522 (101/104) ======================= q-point: (-0.36 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( -0.000 6.735 0.000) 6.735 1.609 ( -0.000 13.685 0.000) 13.685 1.627 ( 0.000 -2.862 0.000) 2.862 3.736 ( -0.000 1.579 0.000) 1.579 3.778 ( -0.000 2.778 0.000) 2.778 3.841 ( 0.000 -1.096 0.000) 1.096 ======================= Grid point 713 (102/104) ======================= q-point: ( 0.64 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 735 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 0.000 6.322 1.368) 6.468 1.606 ( -0.000 -3.894 -3.335) 5.127 1.869 ( -0.000 4.979 -4.732) 6.869 3.659 ( 0.000 -0.483 6.240) 6.258 3.769 ( 0.000 1.725 0.450) 1.782 4.030 ( -0.000 0.806 -10.546) 10.577 ======================= Grid point 714 (103/104) ======================= q-point: (-0.29 0.43 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 693 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( -0.829 0.000 -0.829) 1.172 1.512 ( -2.196 -0.000 -2.196) 3.105 1.876 ( -1.807 0.000 -1.807) 2.555 3.703 ( 4.063 0.000 4.063) 5.746 3.774 ( 1.734 -0.000 1.734) 2.453 3.971 ( -8.059 0.000 -8.059) 11.397 ======================= Grid point 729 (104/104) ======================= q-point: (-0.29 -0.50 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 Number of triplets: 399 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( -0.000 6.302 0.000) 6.302 1.543 ( 0.000 -4.673 0.000) 4.673 1.827 ( -0.000 5.142 -0.000) 5.142 3.774 ( -0.000 1.740 0.000) 1.740 3.811 ( 0.000 -1.522 0.000) 1.522 3.828 ( -0.000 1.324 -0.000) 1.324 =================== 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 10.0 338.123 338.123 338.123 0.000 -0.000 -0.000 3/16464 20.0 115.941 115.941 115.941 0.000 -0.000 -0.000 3/16464 30.0 54.911 54.911 54.911 0.000 -0.000 -0.000 3/16464 40.0 31.219 31.219 31.219 0.000 -0.000 -0.000 3/16464 50.0 20.856 20.856 20.856 0.000 -0.000 -0.000 3/16464 60.0 15.497 15.497 15.497 0.000 -0.000 -0.000 3/16464 70.0 12.322 12.322 12.322 0.000 -0.000 -0.000 3/16464 80.0 10.244 10.244 10.244 0.000 -0.000 -0.000 3/16464 90.0 8.783 8.783 8.783 0.000 -0.000 -0.000 3/16464 100.0 7.700 7.700 7.700 0.000 -0.000 -0.000 3/16464 110.0 6.863 6.863 6.863 0.000 -0.000 -0.000 3/16464 120.0 6.197 6.197 6.197 0.000 -0.000 -0.000 3/16464 130.0 5.653 5.653 5.653 0.000 -0.000 -0.000 3/16464 140.0 5.200 5.200 5.200 0.000 -0.000 -0.000 3/16464 150.0 4.816 4.816 4.816 0.000 -0.000 -0.000 3/16464 160.0 4.487 4.487 4.487 0.000 -0.000 -0.000 3/16464 170.0 4.201 4.201 4.201 0.000 -0.000 -0.000 3/16464 180.0 3.951 3.951 3.951 0.000 -0.000 -0.000 3/16464 190.0 3.729 3.729 3.729 0.000 -0.000 -0.000 3/16464 200.0 3.531 3.531 3.531 0.000 -0.000 -0.000 3/16464 210.0 3.354 3.354 3.354 0.000 -0.000 -0.000 3/16464 220.0 3.194 3.194 3.194 0.000 -0.000 -0.000 3/16464 230.0 3.049 3.049 3.049 0.000 -0.000 -0.000 3/16464 240.0 2.916 2.916 2.916 0.000 -0.000 -0.000 3/16464 250.0 2.795 2.795 2.795 0.000 -0.000 -0.000 3/16464 260.0 2.684 2.684 2.684 0.000 -0.000 -0.000 3/16464 270.0 2.581 2.581 2.581 0.000 -0.000 -0.000 3/16464 280.0 2.486 2.486 2.486 0.000 -0.000 -0.000 3/16464 290.0 2.398 2.398 2.398 0.000 -0.000 -0.000 3/16464 300.0 2.316 2.316 2.316 0.000 -0.000 -0.000 3/16464 310.0 2.239 2.239 2.239 0.000 -0.000 -0.000 3/16464 320.0 2.168 2.168 2.168 0.000 -0.000 -0.000 3/16464 330.0 2.101 2.101 2.101 0.000 -0.000 -0.000 3/16464 340.0 2.038 2.038 2.038 0.000 -0.000 -0.000 3/16464 350.0 1.978 1.978 1.978 0.000 -0.000 -0.000 3/16464 360.0 1.922 1.922 1.922 0.000 -0.000 -0.000 3/16464 370.0 1.869 1.869 1.869 0.000 -0.000 -0.000 3/16464 380.0 1.819 1.819 1.819 0.000 -0.000 -0.000 3/16464 390.0 1.772 1.772 1.772 0.000 -0.000 -0.000 3/16464 400.0 1.727 1.727 1.727 0.000 -0.000 -0.000 3/16464 410.0 1.684 1.684 1.684 0.000 -0.000 -0.000 3/16464 420.0 1.644 1.644 1.644 0.000 -0.000 -0.000 3/16464 430.0 1.605 1.605 1.605 0.000 -0.000 -0.000 3/16464 440.0 1.568 1.568 1.568 0.000 -0.000 -0.000 3/16464 450.0 1.533 1.533 1.533 0.000 -0.000 -0.000 3/16464 460.0 1.499 1.499 1.499 0.000 -0.000 -0.000 3/16464 470.0 1.467 1.467 1.467 0.000 -0.000 -0.000 3/16464 480.0 1.436 1.436 1.436 0.000 -0.000 -0.000 3/16464 490.0 1.406 1.406 1.406 0.000 -0.000 -0.000 3/16464 500.0 1.378 1.378 1.378 0.000 -0.000 -0.000 3/16464 510.0 1.351 1.351 1.351 0.000 -0.000 -0.000 3/16464 520.0 1.324 1.324 1.324 0.000 -0.000 -0.000 3/16464 530.0 1.299 1.299 1.299 0.000 -0.000 -0.000 3/16464 540.0 1.275 1.275 1.275 0.000 -0.000 -0.000 3/16464 550.0 1.252 1.252 1.252 0.000 -0.000 -0.000 3/16464 560.0 1.229 1.229 1.229 0.000 -0.000 -0.000 3/16464 570.0 1.207 1.207 1.207 0.000 -0.000 -0.000 3/16464 580.0 1.186 1.186 1.186 0.000 -0.000 -0.000 3/16464 590.0 1.166 1.166 1.166 0.000 -0.000 -0.000 3/16464 600.0 1.147 1.147 1.147 0.000 -0.000 -0.000 3/16464 610.0 1.128 1.128 1.128 0.000 -0.000 -0.000 3/16464 620.0 1.109 1.109 1.109 0.000 -0.000 -0.000 3/16464 630.0 1.092 1.092 1.092 0.000 -0.000 -0.000 3/16464 640.0 1.075 1.075 1.075 0.000 -0.000 -0.000 3/16464 650.0 1.058 1.058 1.058 0.000 -0.000 -0.000 3/16464 660.0 1.042 1.042 1.042 0.000 -0.000 -0.000 3/16464 670.0 1.026 1.026 1.026 0.000 -0.000 -0.000 3/16464 680.0 1.011 1.011 1.011 0.000 -0.000 -0.000 3/16464 690.0 0.996 0.996 0.996 0.000 -0.000 -0.000 3/16464 700.0 0.982 0.982 0.982 0.000 -0.000 -0.000 3/16464 710.0 0.968 0.968 0.968 0.000 -0.000 -0.000 3/16464 720.0 0.955 0.955 0.955 0.000 -0.000 -0.000 3/16464 730.0 0.941 0.941 0.941 0.000 -0.000 -0.000 3/16464 740.0 0.929 0.929 0.929 0.000 -0.000 -0.000 3/16464 750.0 0.916 0.916 0.916 0.000 -0.000 -0.000 3/16464 760.0 0.904 0.904 0.904 0.000 -0.000 -0.000 3/16464 770.0 0.892 0.892 0.892 0.000 -0.000 -0.000 3/16464 780.0 0.881 0.881 0.881 0.000 -0.000 -0.000 3/16464 790.0 0.870 0.870 0.870 0.000 -0.000 -0.000 3/16464 800.0 0.859 0.859 0.859 0.000 -0.000 -0.000 3/16464 810.0 0.848 0.848 0.848 0.000 -0.000 -0.000 3/16464 820.0 0.838 0.838 0.838 0.000 -0.000 -0.000 3/16464 830.0 0.828 0.828 0.828 0.000 -0.000 -0.000 3/16464 840.0 0.818 0.818 0.818 0.000 -0.000 -0.000 3/16464 850.0 0.808 0.808 0.808 0.000 -0.000 -0.000 3/16464 860.0 0.799 0.799 0.799 0.000 -0.000 -0.000 3/16464 870.0 0.789 0.789 0.789 0.000 -0.000 -0.000 3/16464 880.0 0.780 0.780 0.780 0.000 -0.000 -0.000 3/16464 890.0 0.772 0.772 0.772 0.000 -0.000 -0.000 3/16464 900.0 0.763 0.763 0.763 0.000 -0.000 -0.000 3/16464 910.0 0.755 0.755 0.755 0.000 -0.000 -0.000 3/16464 920.0 0.746 0.746 0.746 0.000 -0.000 -0.000 3/16464 930.0 0.738 0.738 0.738 0.000 -0.000 -0.000 3/16464 940.0 0.730 0.730 0.730 0.000 -0.000 -0.000 3/16464 950.0 0.723 0.723 0.723 0.000 -0.000 -0.000 3/16464 960.0 0.715 0.715 0.715 0.000 -0.000 -0.000 3/16464 970.0 0.708 0.708 0.708 0.000 -0.000 -0.000 3/16464 980.0 0.701 0.701 0.701 0.000 -0.000 -0.000 3/16464 990.0 0.693 0.693 0.693 0.000 -0.000 -0.000 3/16464 1000.0 0.687 0.687 0.687 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 2026-01-08 05:22:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|