----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:20:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.435276260000000 4.435276260000000 b 4.435276260000000 0.000000000000000 4.435276260000000 c 4.435276260000000 4.435276260000000 0.000000000000000 Atomic positions (fractional): *1 F 0.23640792690521 0.76359207309479 0.23640792690521 18.998 2 F 0.76359207309479 0.23640792690521 0.23640792690521 18.998 3 F 0.23640792690521 0.76359207309479 0.76359207309479 18.998 4 F 0.23640792690521 0.23640792690521 0.76359207309479 18.998 5 F 0.76359207309479 0.23640792690521 0.76359207309479 18.998 6 F 0.76359207309479 0.76359207309479 0.23640792690521 18.998 *7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 *8 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 *9 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 10 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.870552520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.870552520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.870552520000000 Atomic positions (fractional): *1 F 0.50000000000000 0.73640792690521 0.00000000000000 18.998 > 1 2 F 0.23640792690521 0.00000000000000 0.00000000000000 18.998 > 2 3 F 0.76359207309479 0.00000000000000 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.00000000000000 0.73640792690521 18.998 > 4 5 F 0.50000000000000 0.26359207309479 0.00000000000000 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.76359207309479 18.998 > 6 7 F 0.50000000000000 0.23640792690521 0.50000000000000 18.998 > 1 8 F 0.23640792690521 0.50000000000000 0.50000000000000 18.998 > 2 9 F 0.76359207309479 0.50000000000000 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.50000000000000 0.23640792690521 18.998 > 4 11 F 0.50000000000000 0.76359207309479 0.50000000000000 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.26359207309479 18.998 > 6 13 F 0.00000000000000 0.73640792690521 0.50000000000000 18.998 > 1 14 F 0.73640792690521 0.00000000000000 0.50000000000000 18.998 > 2 15 F 0.26359207309479 0.00000000000000 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.00000000000000 0.23640792690521 18.998 > 4 17 F 0.00000000000000 0.26359207309479 0.50000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.26359207309479 18.998 > 6 19 F 0.00000000000000 0.23640792690521 0.00000000000000 18.998 > 1 20 F 0.73640792690521 0.50000000000000 0.00000000000000 18.998 > 2 21 F 0.26359207309479 0.50000000000000 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.50000000000000 0.73640792690521 18.998 > 4 23 F 0.00000000000000 0.76359207309479 0.00000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.76359207309479 18.998 > 6 *25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 7 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 7 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 7 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 7 *29 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 8 30 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 8 31 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 > 8 32 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 8 *33 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 9 34 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 10 35 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 9 36 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 10 37 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 9 38 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 10 39 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 9 40 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.870552520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.870552520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.870552520000000 Atomic positions (fractional): *1 F 0.50000000000000 0.73640792690521 0.00000000000000 18.998 > 1 2 F 0.23640792690521 0.00000000000000 0.00000000000000 18.998 > 2 3 F 0.76359207309479 0.00000000000000 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.00000000000000 0.73640792690521 18.998 > 4 5 F 0.50000000000000 0.26359207309479 0.00000000000000 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.76359207309479 18.998 > 6 7 F 0.50000000000000 0.23640792690521 0.50000000000000 18.998 > 1 8 F 0.23640792690521 0.50000000000000 0.50000000000000 18.998 > 2 9 F 0.76359207309479 0.50000000000000 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.50000000000000 0.23640792690521 18.998 > 4 11 F 0.50000000000000 0.76359207309479 0.50000000000000 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.26359207309479 18.998 > 6 13 F 0.00000000000000 0.73640792690521 0.50000000000000 18.998 > 1 14 F 0.73640792690521 0.00000000000000 0.50000000000000 18.998 > 2 15 F 0.26359207309479 0.00000000000000 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.00000000000000 0.23640792690521 18.998 > 4 17 F 0.00000000000000 0.26359207309479 0.50000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.26359207309479 18.998 > 6 19 F 0.00000000000000 0.23640792690521 0.00000000000000 18.998 > 1 20 F 0.73640792690521 0.50000000000000 0.00000000000000 18.998 > 2 21 F 0.26359207309479 0.50000000000000 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.50000000000000 0.73640792690521 18.998 > 4 23 F 0.00000000000000 0.76359207309479 0.00000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.76359207309479 18.998 > 6 *25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 7 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 7 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 7 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 7 *29 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 8 30 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 8 31 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 > 8 32 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 8 *33 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 9 34 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 10 35 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 9 36 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 10 37 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 9 38 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 10 39 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 9 40 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3765215 0.0000000 0.0000000 0.0000000 2.3765215 0.0000000 0.0000000 0.0000000 2.3765215 -------------------------- Born effective charges -------------------------- 1 F -1.0419739 0.0000000 0.0000000 0.0000000 -1.3092828 0.0000000 0.0000000 0.0000000 -1.0419739 2 F -1.3092828 0.0000000 0.0000000 0.0000000 -1.0419739 0.0000000 0.0000000 0.0000000 -1.0419739 3 F -1.3092828 0.0000000 0.0000000 0.0000000 -1.0419739 0.0000000 0.0000000 0.0000000 -1.0419739 4 F -1.0419739 0.0000000 0.0000000 0.0000000 -1.0419739 0.0000000 0.0000000 0.0000000 -1.3092828 5 F -1.0419739 0.0000000 0.0000000 0.0000000 -1.3092828 0.0000000 0.0000000 0.0000000 -1.0419739 6 F -1.0419739 0.0000000 0.0000000 0.0000000 -1.0419739 0.0000000 0.0000000 0.0000000 -1.3092828 7 Na 1.2066786 0.0000000 0.0000000 0.0000000 1.2066786 0.0000000 0.0000000 0.0000000 1.2066786 8 In 2.8905809 0.0000000 0.0000000 0.0000000 2.8905809 0.0000000 0.0000000 0.0000000 2.8905809 9 Cs 1.3446008 0.0000000 0.0000000 0.0000000 1.3446008 0.0000000 0.0000000 0.0000000 1.3446008 10 Cs 1.3446008 0.0000000 0.0000000 0.0000000 1.3446008 0.0000000 0.0000000 0.0000000 1.3446008 ---------------------------------------------------------------------------- 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: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True ----- Solver_atoms: 1 -- 40 / 40 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.011 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.012 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), 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 00:20:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:20:06]------------------------- 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): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.435276260000000 4.435276260000000 b 4.435276260000000 0.000000000000000 4.435276260000000 c 4.435276260000000 4.435276260000000 0.000000000000000 Atomic positions (fractional): 1 F 0.23640792690521 0.76359207309479 0.23640792690521 18.998 2 F 0.76359207309479 0.23640792690521 0.23640792690521 18.998 3 F 0.23640792690521 0.76359207309479 0.76359207309479 18.998 4 F 0.23640792690521 0.23640792690521 0.76359207309479 18.998 5 F 0.76359207309479 0.23640792690521 0.76359207309479 18.998 6 F 0.76359207309479 0.76359207309479 0.23640792690521 18.998 7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 8 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 9 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 10 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.870552520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.870552520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.870552520000000 Atomic positions (fractional): 1 F 0.50000000000000 0.73640792690521 0.00000000000000 18.998 > 1 2 F 0.23640792690521 0.00000000000000 0.00000000000000 18.998 > 2 3 F 0.76359207309479 0.00000000000000 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.00000000000000 0.73640792690521 18.998 > 4 5 F 0.50000000000000 0.26359207309479 0.00000000000000 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.76359207309479 18.998 > 6 7 F 0.50000000000000 0.23640792690521 0.50000000000000 18.998 > 1 8 F 0.23640792690521 0.50000000000000 0.50000000000000 18.998 > 2 9 F 0.76359207309479 0.50000000000000 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.50000000000000 0.23640792690521 18.998 > 4 11 F 0.50000000000000 0.76359207309479 0.50000000000000 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.26359207309479 18.998 > 6 13 F 0.00000000000000 0.73640792690521 0.50000000000000 18.998 > 1 14 F 0.73640792690521 0.00000000000000 0.50000000000000 18.998 > 2 15 F 0.26359207309479 0.00000000000000 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.00000000000000 0.23640792690521 18.998 > 4 17 F 0.00000000000000 0.26359207309479 0.50000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.26359207309479 18.998 > 6 19 F 0.00000000000000 0.23640792690521 0.00000000000000 18.998 > 1 20 F 0.73640792690521 0.50000000000000 0.00000000000000 18.998 > 2 21 F 0.26359207309479 0.50000000000000 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.50000000000000 0.73640792690521 18.998 > 4 23 F 0.00000000000000 0.76359207309479 0.00000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.76359207309479 18.998 > 6 25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 25 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 25 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 25 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 25 29 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 29 30 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 29 31 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 > 29 32 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 29 33 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 33 34 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 34 35 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 33 36 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 34 37 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 33 38 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 34 39 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 33 40 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 34 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3765215 0.0000000 0.0000000 0.0000000 2.3765215 0.0000000 0.0000000 0.0000000 2.3765215 -------------------------- Born effective charges -------------------------- 1 F -1.0419739 0.0000000 0.0000000 0.0000000 -1.3092828 0.0000000 0.0000000 0.0000000 -1.0419739 2 F -1.3092828 0.0000000 0.0000000 0.0000000 -1.0419739 0.0000000 0.0000000 0.0000000 -1.0419739 3 F -1.3092828 0.0000000 0.0000000 0.0000000 -1.0419739 0.0000000 0.0000000 0.0000000 -1.0419739 4 F -1.0419739 0.0000000 0.0000000 0.0000000 -1.0419739 0.0000000 0.0000000 0.0000000 -1.3092828 5 F -1.0419739 0.0000000 0.0000000 0.0000000 -1.3092828 0.0000000 0.0000000 0.0000000 -1.0419739 6 F -1.0419739 0.0000000 0.0000000 0.0000000 -1.0419739 0.0000000 0.0000000 0.0000000 -1.3092828 7 Na 1.2066786 0.0000000 0.0000000 0.0000000 1.2066786 0.0000000 0.0000000 0.0000000 1.2066786 8 In 2.8905809 0.0000000 0.0000000 0.0000000 2.8905809 0.0000000 0.0000000 0.0000000 2.8905809 9 Cs 1.3446008 0.0000000 0.0000000 0.0000000 1.3446008 0.0000000 0.0000000 0.0000000 1.3446008 10 Cs 1.3446008 0.0000000 0.0000000 0.0000000 1.3446008 0.0000000 0.0000000 0.0000000 1.3446008 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] 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: -0.00000254 (xzy) -0.00000254 (xzy) -0.00000254 (xyz) 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 2026-01-08 00:20:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:20:08]------------------------- 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): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.435276260000000 4.435276260000000 b 4.435276260000000 0.000000000000000 4.435276260000000 c 4.435276260000000 4.435276260000000 0.000000000000000 Atomic positions (fractional): 1 F 0.23640792690521 0.76359207309479 0.23640792690521 18.998 2 F 0.76359207309479 0.23640792690521 0.23640792690521 18.998 3 F 0.23640792690521 0.76359207309479 0.76359207309479 18.998 4 F 0.23640792690521 0.23640792690521 0.76359207309479 18.998 5 F 0.76359207309479 0.23640792690521 0.76359207309479 18.998 6 F 0.76359207309479 0.76359207309479 0.23640792690521 18.998 7 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 8 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 9 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 10 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.870552520000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.870552520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.870552520000000 Atomic positions (fractional): 1 F 0.50000000000000 0.73640792690521 0.00000000000000 18.998 > 1 2 F 0.23640792690521 0.00000000000000 0.00000000000000 18.998 > 2 3 F 0.76359207309479 0.00000000000000 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.00000000000000 0.73640792690521 18.998 > 4 5 F 0.50000000000000 0.26359207309479 0.00000000000000 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.76359207309479 18.998 > 6 7 F 0.50000000000000 0.23640792690521 0.50000000000000 18.998 > 1 8 F 0.23640792690521 0.50000000000000 0.50000000000000 18.998 > 2 9 F 0.76359207309479 0.50000000000000 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.50000000000000 0.23640792690521 18.998 > 4 11 F 0.50000000000000 0.76359207309479 0.50000000000000 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.26359207309479 18.998 > 6 13 F 0.00000000000000 0.73640792690521 0.50000000000000 18.998 > 1 14 F 0.73640792690521 0.00000000000000 0.50000000000000 18.998 > 2 15 F 0.26359207309479 0.00000000000000 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.00000000000000 0.23640792690521 18.998 > 4 17 F 0.00000000000000 0.26359207309479 0.50000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.26359207309479 18.998 > 6 19 F 0.00000000000000 0.23640792690521 0.00000000000000 18.998 > 1 20 F 0.73640792690521 0.50000000000000 0.00000000000000 18.998 > 2 21 F 0.26359207309479 0.50000000000000 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.50000000000000 0.73640792690521 18.998 > 4 23 F 0.00000000000000 0.76359207309479 0.00000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.76359207309479 18.998 > 6 25 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 25 26 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 25 27 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 25 28 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 25 29 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 29 30 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 29 31 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 > 29 32 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 29 33 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 33 34 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 34 35 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 33 36 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 34 37 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 33 38 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 34 39 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 33 40 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 34 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.3765215 0.0000000 0.0000000 0.0000000 2.3765215 0.0000000 0.0000000 0.0000000 2.3765215 -------------------------- Born effective charges -------------------------- 1 F -1.0419739 0.0000000 0.0000000 0.0000000 -1.3092828 0.0000000 0.0000000 0.0000000 -1.0419739 2 F -1.3092828 0.0000000 0.0000000 0.0000000 -1.0419739 0.0000000 0.0000000 0.0000000 -1.0419739 3 F -1.3092828 0.0000000 0.0000000 0.0000000 -1.0419739 0.0000000 0.0000000 0.0000000 -1.0419739 4 F -1.0419739 0.0000000 0.0000000 0.0000000 -1.0419739 0.0000000 0.0000000 0.0000000 -1.3092828 5 F -1.0419739 0.0000000 0.0000000 0.0000000 -1.3092828 0.0000000 0.0000000 0.0000000 -1.0419739 6 F -1.0419739 0.0000000 0.0000000 0.0000000 -1.0419739 0.0000000 0.0000000 0.0000000 -1.3092828 7 Na 1.2066786 0.0000000 0.0000000 0.0000000 1.2066786 0.0000000 0.0000000 0.0000000 1.2066786 8 In 2.8905809 0.0000000 0.0000000 0.0000000 2.8905809 0.0000000 0.0000000 0.0000000 2.8905809 9 Cs 1.3446008 0.0000000 0.0000000 0.0000000 1.3446008 0.0000000 0.0000000 0.0000000 1.3446008 10 Cs 1.3446008 0.0000000 0.0000000 0.0000000 1.3446008 0.0000000 0.0000000 0.0000000 1.3446008 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000254 (xzy) -0.00000254 (xzy) -0.00000254 (xyz) 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 ... [ 10 10 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.74, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/47) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 47 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 2.112 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 4.203 ( 0.000 0.000 0.000) 0.000 4.203 ( 0.000 0.000 0.000) 0.000 4.203 ( 0.000 0.000 0.000) 0.000 5.291 ( 0.000 0.000 0.000) 0.000 5.291 ( 0.000 0.000 0.000) 0.000 5.291 ( 0.000 0.000 0.000) 0.000 5.969 ( 0.000 0.000 0.000) 0.000 5.969 ( 0.000 0.000 0.000) 0.000 5.969 ( 0.000 0.000 0.000) 0.000 6.008 ( 0.000 0.000 0.000) 0.000 6.008 ( 0.000 0.000 0.000) 0.000 6.008 ( 0.000 0.000 0.000) 0.000 10.323 ( 0.000 0.000 0.000) 0.000 10.323 ( 0.000 0.000 0.000) 0.000 12.768 ( 0.000 0.000 0.000) 0.000 12.768 ( 0.000 0.000 0.000) 0.000 12.768 ( 0.000 0.000 0.000) 0.000 14.163 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/47) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( -11.785 11.785 11.785) 20.413 0.406 ( -11.785 11.785 11.785) 20.413 0.694 ( -19.904 19.904 19.904) 34.475 2.098 ( 0.822 -0.822 -0.822) 1.423 2.101 ( 0.657 -0.657 -0.657) 1.139 2.101 ( 0.657 -0.657 -0.657) 1.139 2.642 ( -1.207 1.207 1.207) 2.090 2.642 ( -1.207 1.207 1.207) 2.090 2.702 ( -2.804 2.804 2.804) 4.858 2.711 ( -3.300 3.300 3.300) 5.717 2.711 ( -3.300 3.300 3.300) 5.717 2.989 ( 0.361 -0.361 -0.361) 0.625 4.193 ( 0.639 -0.639 -0.639) 1.107 4.234 ( -1.720 1.720 1.720) 2.979 4.234 ( -1.720 1.720 1.720) 2.979 5.302 ( -0.635 0.635 0.635) 1.100 5.302 ( -0.635 0.635 0.635) 1.100 5.757 ( 4.968 -4.968 -4.968) 8.604 5.891 ( 3.217 -3.217 -3.217) 5.572 5.891 ( 3.217 -3.217 -3.217) 5.572 6.051 ( -1.187 1.187 1.187) 2.056 6.051 ( -1.187 1.187 1.187) 2.056 6.170 ( -6.768 6.768 6.768) 11.723 7.681 ( 0.210 -0.210 -0.210) 0.363 10.357 ( -1.937 1.937 1.937) 3.355 10.357 ( -1.937 1.937 1.937) 3.355 12.750 ( 1.024 -1.024 -1.024) 1.774 12.750 ( 1.024 -1.024 -1.024) 1.774 13.854 ( -0.155 0.155 0.155) 0.269 14.160 ( 0.224 -0.224 -0.224) 0.389 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -10.768 10.768 10.768) 18.650 0.789 ( -10.768 10.768 10.768) 18.650 1.322 ( -16.773 16.773 16.773) 29.052 2.064 ( 1.035 -1.035 -1.035) 1.793 2.067 ( 1.364 -1.364 -1.364) 2.363 2.067 ( 1.364 -1.364 -1.364) 2.363 2.699 ( -2.102 2.102 2.102) 3.641 2.699 ( -2.102 2.102 2.102) 3.641 2.832 ( -4.651 4.651 4.651) 8.055 2.859 ( -5.122 5.122 5.122) 8.871 2.859 ( -5.122 5.122 5.122) 8.871 2.979 ( 0.050 -0.050 -0.050) 0.087 4.160 ( 1.260 -1.260 -1.260) 2.183 4.309 ( -2.464 2.464 2.464) 4.267 4.309 ( -2.464 2.464 2.464) 4.267 5.329 ( -0.782 0.782 0.782) 1.355 5.329 ( -0.782 0.782 0.782) 1.355 5.581 ( 5.452 -5.452 -5.452) 9.443 5.777 ( 3.221 -3.221 -3.221) 5.579 5.777 ( 3.221 -3.221 -3.221) 5.579 6.076 ( -0.259 0.259 0.259) 0.448 6.076 ( -0.259 0.259 0.259) 0.448 6.429 ( -8.380 8.380 8.380) 14.515 7.665 ( 0.858 -0.858 -0.858) 1.486 10.446 ( -3.189 3.189 3.189) 5.524 10.446 ( -3.189 3.189 3.189) 5.524 12.701 ( 1.763 -1.763 -1.763) 3.054 12.701 ( 1.763 -1.763 -1.763) 3.054 13.864 ( -0.518 0.518 0.518) 0.898 14.146 ( 0.644 -0.644 -0.644) 1.116 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( -8.975 8.975 8.975) 15.545 1.126 ( -8.975 8.975 8.975) 15.545 1.793 ( -10.580 10.580 10.580) 18.326 2.009 ( 2.100 -2.100 -2.100) 3.638 2.009 ( 2.100 -2.100 -2.100) 3.638 2.037 ( 0.409 -0.409 -0.409) 0.708 2.777 ( -2.353 2.353 2.353) 4.076 2.777 ( -2.353 2.353 2.353) 4.076 2.999 ( -4.946 4.946 4.946) 8.567 3.005 ( -1.858 1.858 1.858) 3.218 3.035 ( -4.923 4.923 4.923) 8.527 3.035 ( -4.923 4.923 4.923) 8.527 4.110 ( 1.681 -1.681 -1.681) 2.911 4.386 ( -1.960 1.960 1.960) 3.394 4.386 ( -1.960 1.960 1.960) 3.394 5.335 ( 0.666 -0.666 -0.666) 1.153 5.335 ( 0.666 -0.666 -0.666) 1.153 5.392 ( 5.571 -5.571 -5.571) 9.649 5.704 ( 0.643 -0.643 -0.643) 1.114 5.704 ( 0.643 -0.643 -0.643) 1.114 6.067 ( 0.745 -0.745 -0.745) 1.290 6.067 ( 0.745 -0.745 -0.745) 1.290 6.725 ( -8.897 8.897 8.897) 15.411 7.616 ( 2.163 -2.163 -2.163) 3.747 10.559 ( -3.292 3.292 3.292) 5.702 10.559 ( -3.292 3.292 3.292) 5.702 12.637 ( 1.922 -1.922 -1.922) 3.330 12.637 ( 1.922 -1.922 -1.922) 3.330 13.891 ( -1.062 1.062 1.062) 1.839 14.114 ( 1.204 -1.204 -1.204) 2.085 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.384 ( -6.036 6.036 6.036) 10.455 1.384 ( -6.036 6.036 6.036) 10.455 1.930 ( 2.398 -2.398 -2.398) 4.153 1.930 ( 2.398 -2.398 -2.398) 4.153 2.018 ( -2.634 2.634 2.634) 4.562 2.044 ( -1.133 1.133 1.133) 1.963 2.847 ( -1.626 1.626 1.626) 2.816 2.847 ( -1.626 1.626 1.626) 2.816 3.102 ( -3.296 3.296 3.296) 5.709 3.145 ( -3.362 3.362 3.362) 5.822 3.172 ( -2.980 2.980 2.980) 5.162 3.172 ( -2.980 2.980 2.980) 5.162 4.055 ( 1.399 -1.399 -1.399) 2.424 4.435 ( -0.884 0.884 0.884) 1.531 4.435 ( -0.884 0.884 0.884) 1.531 5.223 ( 4.016 -4.016 -4.016) 6.957 5.291 ( 1.508 -1.508 -1.508) 2.612 5.291 ( 1.508 -1.508 -1.508) 2.612 5.731 ( -1.685 1.685 1.685) 2.918 5.731 ( -1.685 1.685 1.685) 2.918 6.029 ( 1.365 -1.365 -1.365) 2.365 6.029 ( 1.365 -1.365 -1.365) 2.365 7.012 ( -7.693 7.693 7.693) 13.325 7.515 ( 3.697 -3.697 -3.697) 6.403 10.654 ( -2.109 2.109 2.109) 3.652 10.654 ( -2.109 2.109 2.109) 3.652 12.580 ( 1.288 -1.288 -1.288) 2.230 12.580 ( 1.288 -1.288 -1.288) 2.230 13.935 ( -1.511 1.511 1.511) 2.617 14.066 ( 1.606 -1.606 -1.606) 2.782 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( -0.000 0.000 0.000) 0.000 1.498 ( -0.000 0.000 0.000) 0.000 1.878 ( -0.000 0.000 0.000) 0.000 1.878 ( -0.000 0.000 0.000) 0.000 2.046 ( -0.000 0.000 0.000) 0.000 2.074 ( -0.000 0.000 0.000) 0.000 2.876 ( -0.000 0.000 0.000) 0.000 2.876 ( -0.000 0.000 0.000) 0.000 3.169 ( -0.000 0.000 0.000) 0.000 3.205 ( -0.000 0.000 0.000) 0.000 3.224 ( -0.000 0.000 0.000) 0.000 3.224 ( -0.000 0.000 0.000) 0.000 4.028 ( -0.000 0.000 0.000) 0.000 4.449 ( -0.000 0.000 0.000) 0.000 4.449 ( -0.000 0.000 0.000) 0.000 5.149 ( -0.000 0.000 0.000) 0.000 5.261 ( -0.000 0.000 0.000) 0.000 5.261 ( -0.000 0.000 0.000) 0.000 5.770 ( -0.000 0.000 0.000) 0.000 5.770 ( -0.000 0.000 0.000) 0.000 5.998 ( -0.000 0.000 0.000) 0.000 5.998 ( -0.000 0.000 0.000) 0.000 7.181 ( -0.000 0.000 0.000) 0.000 7.415 ( -0.000 0.000 0.000) 0.000 10.691 ( -0.000 0.000 0.000) 0.000 10.691 ( -0.000 0.000 0.000) 0.000 12.558 ( -0.000 0.000 0.000) 0.000 12.558 ( -0.000 0.000 0.000) 0.000 13.976 ( 0.000 -0.000 -0.000) 0.000 14.023 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/47) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( -0.000 0.000 19.772) 19.772 0.454 ( -0.000 0.000 19.772) 19.772 0.809 ( -0.000 0.000 34.030) 34.030 2.082 ( 0.000 -0.000 -2.612) 2.612 2.099 ( 0.000 -0.000 -1.180) 1.180 2.099 ( 0.000 -0.000 -1.180) 1.180 2.617 ( 0.000 -0.000 -0.416) 0.416 2.617 ( 0.000 -0.000 -0.416) 0.416 2.671 ( -0.000 0.000 1.536) 1.536 2.754 ( -0.000 0.000 8.568) 8.568 2.754 ( -0.000 0.000 8.568) 8.568 3.075 ( -0.000 0.000 6.445) 6.445 4.221 ( -0.000 0.000 1.512) 1.512 4.221 ( -0.000 0.000 1.512) 1.512 4.236 ( -0.000 0.000 2.818) 2.818 5.270 ( 0.000 -0.000 -1.703) 1.703 5.270 ( 0.000 -0.000 -1.703) 1.703 5.752 ( 0.000 -0.000 -11.493) 11.493 5.847 ( 0.000 -0.000 -5.779) 5.779 5.847 ( 0.000 -0.000 -5.779) 5.779 6.106 ( -0.000 0.000 8.319) 8.319 6.131 ( -0.000 0.000 5.799) 5.799 6.131 ( -0.000 0.000 5.799) 5.799 7.705 ( -0.000 0.000 1.891) 1.891 10.322 ( 0.000 -0.000 -0.121) 0.121 10.437 ( -0.000 0.000 9.857) 9.857 12.766 ( 0.000 -0.000 -0.105) 0.105 12.766 ( 0.000 -0.000 -0.105) 0.105 13.798 ( 0.000 -0.000 -4.617) 4.617 14.157 ( 0.000 -0.000 -0.724) 0.724 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -6.042 6.042 16.794) 18.843 0.754 ( -6.384 6.384 16.751) 19.029 1.277 ( -8.554 8.554 26.963) 29.552 2.039 ( 0.505 -0.505 -3.702) 3.770 2.074 ( 0.746 -0.746 -1.775) 2.065 2.085 ( 0.098 -0.098 -1.250) 1.258 2.632 ( -1.920 1.920 -0.707) 2.807 2.650 ( -3.117 3.117 -1.110) 4.545 2.739 ( -4.011 4.011 1.989) 6.011 2.888 ( -1.670 1.670 11.063) 11.313 2.888 ( -1.751 1.751 10.774) 11.055 3.100 ( 4.071 -4.071 8.150) 9.979 4.199 ( 2.277 -2.277 1.086) 3.398 4.262 ( -1.753 1.753 1.687) 2.999 4.317 ( -2.257 2.257 4.392) 5.429 5.261 ( -1.135 1.135 -2.414) 2.898 5.303 ( -3.727 3.727 -1.690) 5.535 5.558 ( 2.897 -2.897 -12.716) 13.360 5.774 ( 1.000 -1.000 -4.715) 4.922 5.794 ( 0.332 -0.332 -6.090) 6.108 6.077 ( 4.043 -4.043 4.724) 7.417 6.173 ( 1.679 -1.679 4.872) 5.420 6.363 ( -7.305 7.305 10.043) 14.408 7.707 ( 1.868 -1.868 2.467) 3.615 10.354 ( -2.929 2.929 -0.173) 4.146 10.556 ( 1.031 -1.031 13.179) 13.260 12.726 ( 2.707 -2.707 -0.423) 3.852 12.748 ( 1.496 -1.496 -0.133) 2.120 13.784 ( -3.441 3.441 -5.781) 7.556 14.142 ( 0.217 -0.217 -1.519) 1.549 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 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| 1.068 ( -6.934 6.934 13.357) 16.570 1.077 ( -6.689 6.689 13.530) 16.508 1.730 ( -8.250 8.250 17.262) 20.835 1.981 ( 0.497 -0.497 -4.483) 4.538 2.025 ( 1.557 -1.557 -2.422) 3.273 2.069 ( 0.500 -0.500 -0.027) 0.708 2.685 ( -3.503 3.503 -0.940) 5.042 2.723 ( -4.449 4.449 -0.930) 6.360 2.881 ( -6.224 6.224 1.938) 9.013 3.035 ( -0.177 0.177 7.507) 7.511 3.058 ( -1.953 1.953 10.952) 11.295 3.118 ( 1.830 -1.830 10.136) 10.461 4.151 ( 2.641 -2.641 0.474) 3.765 4.326 ( -2.381 2.381 0.966) 3.504 4.415 ( -1.425 1.425 4.683) 5.098 5.260 ( -1.441 1.441 -3.400) 3.964 5.358 ( 1.890 -1.890 -9.908) 10.263 5.368 ( -2.335 2.335 -3.207) 4.603 5.711 ( 1.450 -1.450 -2.975) 3.614 5.712 ( 0.589 -0.589 -2.205) 2.357 6.039 ( 2.164 -2.164 0.687) 3.137 6.166 ( 2.994 -2.994 3.287) 5.361 6.659 ( -7.814 7.814 11.457) 15.918 7.674 ( 3.336 -3.336 1.768) 5.039 10.442 ( -4.850 4.850 -0.210) 6.863 10.678 ( 1.829 -1.829 13.477) 13.723 12.655 ( 2.697 -2.697 -0.676) 3.874 12.699 ( 2.572 -2.572 -0.118) 3.640 13.809 ( -4.189 4.189 -5.230) 7.903 14.111 ( 0.534 -0.534 -2.453) 2.566 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -5.503 5.503 9.776) 12.495 1.347 ( -5.168 5.168 10.109) 12.474 1.913 ( 0.754 -0.754 -4.832) 4.949 1.951 ( 2.182 -2.182 -2.863) 4.209 1.996 ( -3.194 3.194 6.079) 7.573 2.074 ( 0.250 -0.250 2.769) 2.792 2.763 ( -4.097 4.097 -0.880) 5.860 2.829 ( -4.143 4.143 1.441) 6.033 3.044 ( -6.165 6.165 1.412) 8.833 3.064 ( -0.019 0.019 0.946) 0.947 3.200 ( -0.661 0.661 7.932) 7.987 3.233 ( -0.103 0.103 9.504) 9.505 4.097 ( 2.561 -2.561 0.889) 3.729 4.383 ( -2.137 2.137 -0.043) 3.022 4.473 ( 0.329 -0.329 3.113) 3.148 5.212 ( 0.552 -0.552 -8.068) 8.106 5.244 ( -0.864 0.864 -3.641) 3.841 5.350 ( 2.772 -2.772 -1.132) 4.080 5.705 ( -2.045 2.045 0.415) 2.921 5.712 ( -1.303 1.303 0.669) 1.961 5.994 ( 0.956 -0.956 -2.250) 2.625 6.114 ( 3.791 -3.791 1.246) 5.505 6.958 ( -7.110 7.110 11.091) 14.970 7.591 ( 5.061 -5.061 0.142) 7.159 10.555 ( -5.065 5.065 -0.189) 7.165 10.762 ( 3.030 -3.030 10.673) 11.502 12.600 ( 1.923 -1.923 0.674) 2.802 12.635 ( 2.807 -2.807 -0.069) 3.970 13.853 ( -4.479 4.479 -4.561) 7.806 14.064 ( 0.814 -0.814 -3.003) 3.216 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 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| 1.509 ( -1.209 1.209 4.373) 4.695 1.516 ( -1.149 1.149 5.324) 5.566 1.846 ( -0.040 0.040 -3.961) 3.961 1.881 ( 0.987 -0.987 -1.443) 2.007 2.069 ( -0.582 0.582 2.590) 2.718 2.090 ( 1.275 -1.275 1.522) 2.360 2.838 ( -2.991 2.991 -0.563) 4.267 2.885 ( 0.684 -0.684 -0.082) 0.971 3.089 ( -3.314 3.314 -3.426) 5.806 3.173 ( -3.772 3.772 0.723) 5.384 3.250 ( 1.641 -1.641 2.694) 3.555 3.298 ( 2.021 -2.021 5.180) 5.916 4.065 ( 1.847 -1.847 2.464) 3.590 4.424 ( -1.705 1.705 -0.147) 2.416 4.472 ( 1.470 -1.470 0.658) 2.181 5.163 ( -0.868 0.868 -1.334) 1.813 5.232 ( -1.248 1.248 -1.944) 2.625 5.262 ( 2.923 -2.923 -1.097) 4.277 5.755 ( -1.098 1.098 -0.682) 1.696 5.767 ( -1.571 1.571 1.900) 2.923 5.968 ( -1.405 1.405 -1.469) 2.471 6.031 ( 3.341 -3.341 -0.806) 4.792 7.202 ( -3.255 3.255 8.434) 9.608 7.460 ( 4.917 -4.917 -0.951) 7.018 10.652 ( -3.320 3.320 -0.096) 4.697 10.773 ( 4.272 -4.272 5.763) 8.349 12.580 ( 1.879 -1.879 -0.015) 2.658 12.590 ( 1.034 -1.034 3.388) 3.690 13.899 ( -4.022 4.022 -5.301) 7.776 14.018 ( 0.365 -0.365 -1.855) 1.926 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 5.366 -5.366 -2.307) 7.931 1.480 ( 5.823 -5.823 -1.538) 8.377 1.861 ( -3.246 3.246 -0.807) 4.661 1.903 ( -2.144 2.144 1.798) 3.525 2.054 ( 2.272 -2.272 -0.584) 3.266 2.093 ( 1.335 -1.335 2.413) 3.063 2.814 ( 1.608 -1.608 -6.262) 6.662 2.873 ( -0.364 0.364 -0.244) 0.570 3.099 ( 0.008 -0.008 -2.270) 2.270 3.184 ( 3.727 -3.727 -1.785) 5.564 3.222 ( 0.629 -0.629 0.029) 0.890 3.254 ( 4.663 -4.663 0.735) 6.635 4.071 ( 0.574 -0.574 3.349) 3.446 4.431 ( 1.563 -1.563 -1.455) 2.646 4.457 ( -0.634 0.634 0.932) 1.294 5.209 ( -2.134 2.134 2.526) 3.936 5.219 ( -0.567 0.567 -1.705) 1.884 5.269 ( -2.771 2.771 0.560) 3.959 5.730 ( 0.686 -0.686 -2.452) 2.637 5.781 ( 2.499 -2.499 0.940) 3.657 5.979 ( -0.556 0.556 -1.615) 1.796 6.026 ( -2.878 2.878 1.332) 4.283 7.151 ( 9.210 -9.210 -1.440) 13.104 7.487 ( -3.448 3.448 4.788) 6.834 10.692 ( -0.114 0.114 0.022) 0.163 10.705 ( 4.947 -4.947 1.022) 7.071 12.558 ( -0.023 0.023 0.020) 0.038 12.626 ( 0.447 -0.447 5.701) 5.736 13.892 ( -1.556 1.556 -6.448) 6.813 14.030 ( -2.004 2.004 0.053) 2.835 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 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| 1.259 ( 9.063 -9.063 -4.392) 13.549 1.264 ( 9.691 -9.691 -4.325) 14.372 1.920 ( 3.607 -3.607 -3.018) 5.927 1.943 ( 0.838 -0.838 -1.881) 2.223 1.979 ( -2.420 2.420 1.675) 3.810 2.079 ( 1.482 -1.482 2.435) 3.213 2.705 ( 0.502 -0.502 -7.636) 7.669 2.849 ( 2.250 -2.250 -0.045) 3.183 3.046 ( 5.170 -5.170 -3.828) 8.253 3.054 ( 2.558 -2.558 0.530) 3.657 3.121 ( 6.071 -6.071 -1.735) 8.759 3.158 ( 4.933 -4.933 -0.176) 6.979 4.109 ( -0.664 0.664 2.866) 3.016 4.371 ( 1.593 -1.593 -2.829) 3.617 4.458 ( 1.981 -1.981 1.341) 3.106 5.232 ( -2.767 2.767 -3.995) 5.593 5.305 ( -4.218 4.218 1.908) 6.262 5.359 ( -2.925 2.925 2.579) 4.874 5.708 ( 2.639 -2.639 -0.662) 3.790 5.714 ( -0.510 0.510 1.060) 1.282 5.998 ( -1.859 1.859 -1.506) 3.030 6.099 ( -1.778 1.778 1.811) 3.098 6.883 ( 11.316 -11.316 -3.414) 16.364 7.604 ( -2.261 2.261 3.538) 4.769 10.587 ( 4.804 -4.804 -1.630) 6.986 10.657 ( 3.148 -3.148 0.087) 4.453 12.581 ( -1.936 1.936 0.035) 2.739 12.688 ( 0.226 -0.226 6.093) 6.102 13.851 ( -1.028 1.028 -5.303) 5.499 14.082 ( -2.207 2.207 0.139) 3.124 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 12.192 -12.192 -4.332) 17.779 0.975 ( 11.755 -11.755 -3.783) 17.049 1.588 ( 16.472 -16.472 -5.776) 24.001 2.000 ( -2.995 2.995 -0.588) 4.276 2.042 ( -1.909 1.909 0.772) 2.808 2.087 ( 0.105 -0.105 1.582) 1.589 2.633 ( -0.312 0.312 -4.697) 4.718 2.781 ( 3.507 -3.507 0.041) 4.959 2.885 ( 5.300 -5.300 -3.012) 8.078 2.935 ( 6.550 -6.550 -2.123) 9.504 3.011 ( 7.445 -7.445 -0.316) 10.533 3.037 ( 1.856 -1.856 2.140) 3.387 4.158 ( -1.034 1.034 2.060) 2.526 4.299 ( 1.766 -1.766 -2.938) 3.855 4.397 ( 4.078 -4.078 0.483) 5.787 5.239 ( -2.045 2.045 -3.911) 4.864 5.406 ( 1.653 -1.653 1.813) 2.959 5.445 ( -7.066 7.066 0.215) 9.995 5.710 ( -3.590 3.590 0.365) 5.090 5.771 ( -1.869 1.869 3.082) 4.061 6.012 ( -0.955 0.955 -1.681) 2.156 6.140 ( -0.113 0.113 1.503) 1.511 6.586 ( 11.401 -11.401 -3.038) 16.407 7.667 ( -0.832 0.832 1.685) 2.055 10.466 ( 3.949 -3.949 -1.738) 5.849 10.562 ( 5.000 -5.000 0.068) 7.071 12.638 ( -2.872 2.872 0.030) 4.061 12.744 ( 0.149 -0.149 4.138) 4.143 13.826 ( -1.102 1.102 -3.276) 3.628 14.126 ( -1.482 1.482 0.096) 2.098 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 13.750 -13.750 0.000) 19.445 0.660 ( 13.767 -13.767 0.000) 19.470 1.105 ( 22.142 -22.142 0.000) 31.313 2.057 ( -2.308 2.308 0.000) 3.264 2.083 ( -1.309 1.309 0.000) 1.852 2.100 ( -0.366 0.366 0.000) 0.517 2.613 ( -0.322 0.322 0.000) 0.455 2.702 ( 3.245 -3.245 0.000) 4.589 2.756 ( 4.266 -4.266 0.000) 6.033 2.782 ( 5.392 -5.392 0.000) 7.625 2.838 ( 7.170 -7.170 0.000) 10.140 3.022 ( 1.069 -1.069 0.000) 1.512 4.193 ( -0.679 0.679 0.000) 0.960 4.239 ( 1.531 -1.531 0.000) 2.165 4.304 ( 3.997 -3.997 0.000) 5.652 5.253 ( -1.482 1.482 0.000) 2.096 5.356 ( 2.744 -2.744 0.000) 3.880 5.617 ( -7.824 7.824 0.000) 11.065 5.831 ( -5.395 5.395 0.000) 7.630 5.841 ( -2.384 2.384 0.000) 3.371 6.010 ( -0.088 0.088 0.000) 0.125 6.133 ( 1.734 -1.734 0.000) 2.452 6.321 ( 9.969 -9.969 0.000) 14.099 7.686 ( -0.104 0.104 0.000) 0.147 10.381 ( 2.624 -2.624 0.000) 3.710 10.448 ( 4.854 -4.854 0.000) 6.864 12.702 ( -2.617 2.617 0.000) 3.701 12.767 ( 0.020 -0.020 0.000) 0.028 13.829 ( -0.910 0.910 0.000) 1.288 14.151 ( -0.716 0.716 0.000) 1.012 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( -0.000 0.000 18.088) 18.088 0.883 ( -0.000 0.000 18.088) 18.088 1.504 ( -0.000 0.000 27.248) 27.248 2.000 ( 0.000 -0.000 -4.544) 4.544 2.060 ( 0.000 -0.000 -2.242) 2.242 2.060 ( 0.000 -0.000 -2.242) 2.242 2.601 ( 0.000 -0.000 -0.982) 0.982 2.601 ( 0.000 -0.000 -0.982) 0.982 2.717 ( -0.000 0.000 2.443) 2.443 3.010 ( -0.000 0.000 13.294) 13.294 3.010 ( -0.000 0.000 13.294) 13.294 3.237 ( -0.000 0.000 6.374) 6.374 4.266 ( -0.000 0.000 2.233) 2.233 4.266 ( -0.000 0.000 2.233) 2.233 4.322 ( -0.000 0.000 4.458) 4.458 5.223 ( 0.000 -0.000 -2.219) 2.219 5.223 ( 0.000 -0.000 -2.219) 2.219 5.417 ( 0.000 -0.000 -16.680) 16.680 5.730 ( 0.000 -0.000 -4.574) 4.574 5.730 ( 0.000 -0.000 -4.574) 4.574 6.244 ( -0.000 0.000 4.047) 4.047 6.244 ( -0.000 0.000 4.047) 4.047 6.356 ( -0.000 0.000 13.066) 13.066 7.771 ( -0.000 0.000 3.988) 3.988 10.318 ( 0.000 -0.000 -0.196) 0.196 10.749 ( -0.000 0.000 17.300) 17.300 12.763 ( 0.000 -0.000 -0.167) 0.167 12.763 ( 0.000 -0.000 -0.167) 0.167 13.649 ( 0.000 -0.000 -8.488) 8.488 14.123 ( 0.000 -0.000 -2.362) 2.362 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -3.269 3.269 15.745) 16.410 1.125 ( -3.718 3.718 15.736) 16.591 1.822 ( -2.823 2.823 20.578) 20.962 1.939 ( 0.452 -0.452 -4.899) 4.941 2.023 ( 0.833 -0.833 -2.754) 2.995 2.048 ( -1.126 1.126 -1.833) 2.428 2.610 ( -1.902 1.902 -1.297) 2.987 2.621 ( -2.894 2.894 -1.201) 4.266 2.790 ( -3.771 3.771 2.427) 5.859 3.153 ( 1.136 -1.136 10.789) 10.908 3.169 ( -0.490 0.490 13.003) 13.021 3.262 ( 1.895 -1.895 5.334) 5.970 4.236 ( 3.361 -3.361 2.129) 5.208 4.303 ( -1.087 1.087 1.813) 2.378 4.420 ( -2.599 2.599 4.329) 5.680 5.205 ( -0.515 0.515 -2.196) 2.313 5.221 ( -0.307 0.307 -12.343) 12.351 5.263 ( -3.612 3.612 -4.114) 6.560 5.683 ( -0.003 0.003 -3.786) 3.786 5.684 ( -0.158 0.158 -3.286) 3.293 6.181 ( 6.455 -6.455 3.646) 9.830 6.260 ( 2.022 -2.022 2.751) 3.968 6.618 ( -7.320 7.320 12.051) 15.887 7.787 ( 2.880 -2.880 4.445) 6.029 10.350 ( -2.919 2.919 -0.212) 4.133 10.922 ( 2.964 -2.964 18.635) 19.100 12.723 ( 2.875 -2.875 0.206) 4.071 12.744 ( 1.471 -1.471 -0.159) 2.086 13.608 ( -5.056 5.056 -9.782) 12.117 14.089 ( 0.275 -0.275 -3.112) 3.136 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( -3.834 3.834 12.219) 13.368 1.375 ( -3.837 3.837 12.459) 13.589 1.873 ( 0.562 -0.562 -4.771) 4.836 1.961 ( 1.639 -1.639 -3.195) 3.947 2.014 ( -1.275 1.275 3.913) 4.308 2.100 ( -1.216 1.216 6.369) 6.597 2.658 ( -3.711 3.711 -1.382) 5.428 2.716 ( -5.914 5.914 0.714) 8.394 2.926 ( -5.710 5.710 1.957) 8.308 3.122 ( 4.293 -4.293 -1.377) 6.225 3.302 ( 0.615 -0.615 9.825) 9.864 3.347 ( 0.187 -0.187 9.597) 9.600 4.185 ( 3.275 -3.275 2.618) 5.320 4.347 ( -1.389 1.389 0.851) 2.141 4.503 ( -0.848 0.848 2.750) 3.000 5.100 ( -1.170 1.170 -8.985) 9.136 5.192 ( -0.518 0.518 -2.259) 2.375 5.331 ( -3.115 3.115 -1.514) 4.659 5.657 ( -1.121 1.121 -1.952) 2.515 5.677 ( -1.593 1.593 -0.970) 2.453 6.064 ( 5.872 -5.872 0.839) 8.347 6.216 ( 3.753 -3.753 1.184) 5.439 6.919 ( -7.556 7.556 11.023) 15.353 7.738 ( 5.561 -5.561 3.651) 8.670 10.437 ( -4.857 4.857 -0.199) 6.872 11.019 ( 5.987 -5.987 15.902) 18.016 12.671 ( 2.470 -2.470 2.197) 4.127 12.696 ( 2.525 -2.525 -0.108) 3.573 13.636 ( -6.976 6.976 -10.082) 14.106 14.043 ( 0.490 -0.490 -3.323) 3.395 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( -1.709 1.709 7.660) 8.032 1.562 ( -1.792 1.792 8.412) 8.785 1.807 ( 0.681 -0.681 -4.162) 4.272 1.886 ( 1.466 -1.466 -2.735) 3.432 2.070 ( -1.852 1.852 1.496) 3.016 2.148 ( 1.859 -1.859 3.089) 4.056 2.740 ( -4.540 4.540 -1.027) 6.502 2.874 ( -4.314 4.314 2.176) 6.478 2.989 ( 1.450 -1.450 -7.279) 7.562 3.075 ( -5.517 5.517 1.218) 7.897 3.345 ( 2.905 -2.905 4.602) 6.169 3.413 ( 2.233 -2.233 6.096) 6.866 4.156 ( 2.657 -2.657 4.140) 5.591 4.387 ( -1.571 1.571 0.641) 2.312 4.513 ( 1.337 -1.337 0.264) 1.910 5.075 ( -2.788 2.788 -4.211) 5.769 5.183 ( -0.872 0.872 -1.720) 2.116 5.342 ( 1.735 -1.735 1.437) 2.843 5.695 ( -3.070 3.070 -1.654) 4.646 5.732 ( -2.973 2.973 1.095) 4.344 5.953 ( 2.819 -2.819 -1.546) 4.276 6.121 ( 4.888 -4.888 -0.450) 6.928 7.193 ( -6.369 6.369 9.064) 12.778 7.617 ( 7.900 -7.900 1.841) 11.323 10.551 ( -5.115 5.115 -0.137) 7.235 11.005 ( 8.123 -8.123 9.896) 15.162 12.634 ( 2.758 -2.758 -0.042) 3.901 12.671 ( 1.435 -1.435 5.577) 5.935 13.683 ( -7.124 7.124 -10.086) 14.255 13.999 ( 0.222 -0.222 -2.417) 2.438 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 4.149 -4.149 1.000) 5.952 1.596 ( 4.308 -4.308 1.289) 6.227 1.790 ( -2.234 2.234 -0.423) 3.188 1.873 ( -1.686 1.686 0.523) 2.440 2.109 ( 2.532 -2.532 0.374) 3.600 2.129 ( -0.627 0.627 2.510) 2.662 2.788 ( 3.229 -3.229 -7.824) 9.059 2.825 ( -3.391 3.391 -0.485) 4.820 3.044 ( -3.989 3.989 0.214) 5.645 3.188 ( -3.276 3.276 0.544) 4.664 3.281 ( 4.927 -4.927 0.312) 6.975 3.379 ( 4.765 -4.765 2.112) 7.063 4.151 ( 2.310 -2.310 4.373) 5.458 4.437 ( -1.857 1.857 1.246) 2.907 4.462 ( 2.252 -2.252 -1.302) 3.440 5.104 ( -3.138 3.138 -3.440) 5.615 5.204 ( -2.386 2.386 -0.673) 3.441 5.315 ( 3.450 -3.450 4.887) 6.906 5.703 ( -0.380 0.380 -3.352) 3.395 5.816 ( -2.088 2.088 2.348) 3.772 5.947 ( -3.310 3.310 -0.758) 4.743 5.996 ( 4.531 -4.531 -2.147) 6.758 7.360 ( 4.688 -4.688 4.952) 8.274 7.469 ( 0.761 -0.761 1.365) 1.738 10.650 ( -3.402 3.402 -0.047) 4.812 10.890 ( 8.636 -8.636 4.028) 12.861 12.580 ( 1.849 -1.849 0.002) 2.615 12.719 ( 1.082 -1.082 7.181) 7.343 13.720 ( -5.614 5.614 -9.058) 12.045 13.990 ( -1.125 1.125 -0.826) 1.792 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 7.859 -7.859 -1.251) 11.184 1.443 ( 8.452 -8.452 -1.182) 12.011 1.855 ( -3.043 3.043 0.116) 4.305 1.937 ( -2.585 2.585 0.931) 3.772 2.037 ( 4.133 -4.133 -0.558) 5.872 2.143 ( 1.659 -1.659 1.388) 2.726 2.653 ( 1.591 -1.591 -5.263) 5.723 2.868 ( -0.565 0.565 -0.129) 0.809 3.094 ( -0.182 0.182 0.673) 0.721 3.147 ( 6.021 -6.021 -1.079) 8.583 3.224 ( 0.723 -0.723 0.076) 1.025 3.256 ( 6.728 -6.728 -0.246) 9.518 4.147 ( 1.347 -1.347 2.438) 3.093 4.394 ( 2.342 -2.342 -1.357) 3.580 4.487 ( -0.832 0.832 1.188) 1.672 5.132 ( -2.610 2.610 -2.724) 4.588 5.280 ( -4.475 4.475 0.307) 6.336 5.296 ( 1.634 -1.634 2.214) 3.200 5.695 ( -1.441 1.441 -0.541) 2.109 5.808 ( 5.310 -5.310 1.124) 7.593 5.938 ( -2.125 2.125 -1.517) 3.367 6.035 ( -4.172 4.172 -0.238) 5.906 7.138 ( 12.343 -12.343 -0.020) 17.456 7.575 ( -3.475 3.475 2.295) 5.424 10.692 ( -0.184 0.184 0.014) 0.261 10.726 ( 7.745 -7.745 0.641) 10.972 12.558 ( -0.037 0.037 0.013) 0.053 12.768 ( 0.968 -0.968 4.956) 5.142 13.738 ( -3.442 3.442 -5.231) 7.146 14.027 ( -2.416 2.416 -0.131) 3.419 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 10.226 -10.226 0.000) 14.462 1.211 ( 11.157 -11.157 0.000) 15.778 1.872 ( 10.524 -10.524 0.000) 14.883 1.926 ( -3.203 3.203 0.000) 4.529 1.999 ( -2.328 2.328 0.000) 3.292 2.110 ( 1.312 -1.312 0.000) 1.856 2.605 ( 0.254 -0.254 0.000) 0.359 2.848 ( 2.168 -2.168 0.000) 3.066 3.000 ( 6.131 -6.131 0.000) 8.670 3.083 ( 1.339 -1.339 0.000) 1.894 3.088 ( 7.502 -7.502 0.000) 10.609 3.156 ( 5.128 -5.128 0.000) 7.253 4.151 ( -0.463 0.463 0.000) 0.655 4.331 ( 2.382 -2.382 0.000) 3.368 4.479 ( 2.312 -2.312 0.000) 3.270 5.169 ( -2.200 2.200 0.000) 3.112 5.322 ( -3.406 3.406 0.000) 4.817 5.391 ( -4.086 4.086 0.000) 5.779 5.701 ( 3.236 -3.236 0.000) 4.576 5.740 ( -2.180 2.180 0.000) 3.083 5.978 ( -1.599 1.599 0.000) 2.262 6.113 ( -2.632 2.632 0.000) 3.723 6.849 ( 12.771 -12.771 0.000) 18.061 7.648 ( -1.902 1.902 0.000) 2.690 10.571 ( 6.015 -6.015 0.000) 8.506 10.658 ( 3.120 -3.120 0.000) 4.412 12.582 ( -1.945 1.945 0.000) 2.750 12.779 ( 0.620 -0.620 0.000) 0.877 13.769 ( -1.998 1.998 0.000) 2.826 14.082 ( -2.319 2.319 0.000) 3.280 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( -0.000 0.000 15.202) 15.202 1.261 ( -0.000 0.000 15.202) 15.202 1.889 ( 0.000 -0.000 -4.973) 4.973 1.999 ( 0.000 -0.000 -3.192) 3.192 1.999 ( 0.000 -0.000 -3.192) 3.192 2.031 ( -0.000 0.000 19.567) 19.567 2.572 ( 0.000 -0.000 -1.523) 1.523 2.572 ( 0.000 -0.000 -1.523) 1.523 2.774 ( -0.000 0.000 2.393) 2.393 3.287 ( 0.000 -0.000 -3.081) 3.081 3.313 ( -0.000 0.000 12.775) 12.775 3.313 ( -0.000 0.000 12.775) 12.775 4.313 ( -0.000 0.000 1.804) 1.804 4.313 ( -0.000 0.000 1.804) 1.804 4.424 ( -0.000 0.000 4.339) 4.339 5.080 ( 0.000 -0.000 -11.569) 11.569 5.183 ( 0.000 -0.000 -1.104) 1.104 5.183 ( 0.000 -0.000 -1.104) 1.104 5.642 ( 0.000 -0.000 -3.215) 3.215 5.642 ( 0.000 -0.000 -3.215) 3.215 6.309 ( -0.000 0.000 1.740) 1.740 6.309 ( -0.000 0.000 1.740) 1.740 6.655 ( -0.000 0.000 12.635) 12.635 7.878 ( -0.000 0.000 5.162) 5.162 10.313 ( 0.000 -0.000 -0.196) 0.196 11.190 ( -0.000 0.000 21.074) 21.074 12.759 ( 0.000 -0.000 -0.164) 0.164 12.759 ( 0.000 -0.000 -0.164) 0.164 13.417 ( 0.000 -0.000 -12.014) 12.014 14.054 ( 0.000 -0.000 -3.445) 3.445 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( -1.679 1.679 12.679) 12.899 1.449 ( -2.216 2.216 12.702) 13.083 1.832 ( 0.302 -0.302 -4.311) 4.332 1.950 ( 0.842 -0.842 -3.696) 3.883 1.978 ( -1.514 1.514 -2.993) 3.680 2.218 ( 1.112 -1.112 12.951) 13.047 2.576 ( -1.946 1.946 -1.551) 3.159 2.603 ( -4.158 4.158 -0.102) 5.881 2.841 ( -3.562 3.562 1.928) 5.394 3.175 ( 3.742 -3.742 -7.257) 8.982 3.435 ( 1.009 -1.009 9.885) 9.987 3.452 ( -0.243 0.243 9.578) 9.584 4.289 ( 2.913 -2.913 2.442) 4.789 4.338 ( -0.600 0.600 1.179) 1.453 4.498 ( -1.759 1.759 2.422) 3.472 4.985 ( -0.909 0.909 -6.465) 6.592 5.173 ( 0.129 -0.129 -0.555) 0.584 5.225 ( -3.989 3.989 -0.537) 5.667 5.614 ( -0.460 0.460 -2.397) 2.484 5.625 ( -1.341 1.341 -1.957) 2.725 6.232 ( 6.754 -6.754 1.085) 9.613 6.297 ( 2.276 -2.276 0.681) 3.291 6.874 ( -6.433 6.433 9.851) 13.409 7.894 ( 3.548 -3.548 4.622) 6.822 10.345 ( -2.913 2.913 -0.169) 4.123 11.359 ( 5.775 -5.775 18.979) 20.661 12.740 ( 1.330 -1.330 1.598) 2.468 12.741 ( 1.441 -1.441 -0.125) 2.042 13.347 ( -5.932 5.932 -13.119) 15.572 14.013 ( 0.230 -0.230 -3.215) 3.231 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 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| 1.604 ( -1.397 1.397 9.152) 9.363 1.621 ( -1.678 1.678 8.845) 9.157 1.780 ( 0.563 -0.563 -3.178) 3.276 1.881 ( 1.295 -1.295 -3.988) 4.388 2.005 ( -3.448 3.448 -1.884) 5.228 2.260 ( 3.622 -3.622 5.442) 7.474 2.628 ( -3.966 3.966 -1.151) 5.726 2.752 ( -7.068 7.068 2.080) 10.210 2.963 ( -5.357 5.357 1.212) 7.672 2.983 ( 4.632 -4.632 -8.912) 11.060 3.473 ( 3.283 -3.283 5.061) 6.868 3.525 ( 1.651 -1.651 5.649) 6.113 4.264 ( 2.461 -2.461 3.917) 5.240 4.368 ( -1.089 1.089 1.017) 1.846 4.529 ( 0.191 -0.191 -0.368) 0.457 4.973 ( -2.334 2.334 -2.929) 4.413 5.164 ( 0.193 -0.193 -0.396) 0.480 5.325 ( -4.160 4.160 0.999) 5.968 5.614 ( -1.660 1.660 -1.941) 3.046 5.665 ( -3.227 3.227 -0.201) 4.568 6.069 ( 7.563 -7.563 -0.290) 10.699 6.225 ( 4.288 -4.288 -0.182) 6.067 7.126 ( -7.250 7.250 6.748) 12.274 7.820 ( 6.908 -6.908 3.058) 10.237 10.434 ( -4.869 4.869 -0.118) 6.887 11.342 ( 10.600 -10.600 11.396) 18.831 12.695 ( 2.482 -2.482 -0.062) 3.511 12.766 ( 0.595 -0.595 6.448) 6.503 13.368 ( -8.751 8.751 -12.951) 17.913 13.977 ( 0.160 -0.160 -2.230) 2.242 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 2.861 -2.861 3.319) 5.234 1.690 ( 2.308 -2.308 1.759) 3.707 1.753 ( -1.084 1.084 0.243) 1.552 1.835 ( -1.273 1.273 -1.531) 2.363 2.082 ( -3.725 3.725 -0.131) 5.269 2.210 ( 4.048 -4.048 2.113) 6.103 2.722 ( -4.885 4.885 -0.475) 6.925 2.791 ( 4.252 -4.252 -6.219) 8.651 2.930 ( -6.513 6.513 1.075) 9.274 3.095 ( -5.161 5.161 0.487) 7.315 3.408 ( 5.275 -5.275 1.193) 7.555 3.504 ( 3.936 -3.936 1.983) 5.909 4.255 ( 2.503 -2.503 3.443) 4.938 4.410 ( -1.617 1.617 0.947) 2.475 4.492 ( 1.694 -1.694 -1.446) 2.798 5.007 ( -2.764 2.764 -1.726) 4.272 5.163 ( -0.665 0.665 -0.304) 0.989 5.414 ( -0.690 0.690 3.656) 3.785 5.633 ( -1.959 1.959 -3.043) 4.115 5.755 ( -4.164 4.164 0.674) 5.927 5.926 ( 3.237 -3.237 -0.723) 4.634 6.105 ( 5.750 -5.750 -0.617) 8.156 7.340 ( -6.427 6.427 3.522) 9.748 7.654 ( 9.695 -9.695 1.054) 13.752 10.549 ( -5.149 5.149 -0.049) 7.282 11.169 ( 11.673 -11.673 3.965) 16.978 12.634 ( 2.725 -2.725 -0.013) 3.854 12.825 ( 1.339 -1.339 6.237) 6.518 13.451 ( -9.210 9.210 -8.227) 15.406 13.962 ( -0.466 0.466 -0.874) 1.094 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 6.135 -6.135 0.000) 8.676 1.600 ( 5.730 -5.730 0.000) 8.103 1.798 ( -2.201 2.201 0.000) 3.113 1.883 ( -2.637 2.637 0.000) 3.729 2.113 ( 2.427 -2.427 0.000) 3.432 2.164 ( -0.088 0.088 0.000) 0.124 2.672 ( 2.983 -2.983 0.000) 4.218 2.819 ( -3.566 3.566 0.000) 5.043 3.054 ( -3.735 3.735 0.000) 5.282 3.194 ( -3.135 3.135 0.000) 4.434 3.281 ( 6.134 -6.134 0.000) 8.675 3.401 ( 5.851 -5.851 0.000) 8.275 4.213 ( 2.831 -2.831 0.000) 4.003 4.438 ( 2.181 -2.181 0.000) 3.085 4.458 ( -1.962 1.962 0.000) 2.775 5.057 ( -2.682 2.682 0.000) 3.792 5.197 ( -2.684 2.684 0.000) 3.796 5.393 ( 4.287 -4.287 0.000) 6.063 5.649 ( -1.793 1.793 0.000) 2.536 5.853 ( -3.856 3.856 0.000) 5.453 5.936 ( -3.591 3.591 0.000) 5.079 5.960 ( 6.517 -6.517 0.000) 9.216 7.414 ( 11.725 -11.725 0.000) 16.582 7.492 ( -5.099 5.099 0.000) 7.211 10.650 ( -3.435 3.435 0.000) 4.857 10.937 ( 10.266 -10.266 0.000) 14.518 12.580 ( 1.837 -1.837 0.000) 2.598 12.827 ( 1.523 -1.523 0.000) 2.154 13.589 ( -6.806 6.806 0.000) 9.625 13.980 ( -1.560 1.560 0.000) 2.206 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( -0.000 0.000 11.178) 11.178 1.560 ( -0.000 0.000 11.178) 11.178 1.791 ( 0.000 -0.000 -3.318) 3.318 1.914 ( 0.000 -0.000 -4.400) 4.400 1.914 ( 0.000 -0.000 -4.400) 4.400 2.392 ( -0.000 0.000 12.484) 12.484 2.538 ( 0.000 -0.000 -1.377) 1.377 2.538 ( 0.000 -0.000 -1.377) 1.377 2.819 ( -0.000 0.000 1.455) 1.455 3.113 ( 0.000 -0.000 -10.477) 10.477 3.551 ( -0.000 0.000 7.675) 7.675 3.551 ( -0.000 0.000 7.675) 7.675 4.342 ( -0.000 0.000 0.741) 0.741 4.342 ( -0.000 0.000 0.741) 0.741 4.505 ( -0.000 0.000 2.626) 2.626 4.919 ( 0.000 -0.000 -3.342) 3.342 5.176 ( -0.000 0.000 0.309) 0.309 5.176 ( -0.000 0.000 0.309) 0.309 5.585 ( 0.000 -0.000 -1.801) 1.801 5.585 ( 0.000 -0.000 -1.801) 1.801 6.328 ( -0.000 0.000 0.173) 0.173 6.328 ( -0.000 0.000 0.173) 0.173 6.891 ( -0.000 0.000 7.618) 7.618 7.985 ( -0.000 0.000 3.799) 3.799 10.310 ( 0.000 -0.000 -0.121) 0.121 11.654 ( -0.000 0.000 18.561) 18.561 12.756 ( 0.000 -0.000 -0.100) 0.100 12.756 ( 0.000 -0.000 -0.100) 0.100 13.125 ( 0.000 -0.000 -12.885) 12.885 13.983 ( 0.000 -0.000 -2.553) 2.553 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( -0.749 0.749 8.349) 8.416 1.684 ( -0.876 0.876 7.494) 7.595 1.760 ( 0.179 -0.179 -1.701) 1.720 1.852 ( 0.743 -0.743 -5.036) 5.144 1.894 ( -2.912 2.912 -4.013) 5.750 2.414 ( 4.587 -4.587 4.130) 7.691 2.548 ( -2.044 2.044 -0.779) 2.994 2.633 ( -5.632 5.632 2.491) 8.346 2.872 ( -3.440 3.440 0.728) 4.919 2.971 ( 2.683 -2.683 -7.743) 8.623 3.590 ( 2.355 -2.355 3.547) 4.865 3.608 ( 0.906 -0.906 3.658) 3.875 4.336 ( 1.030 -1.030 1.307) 1.957 4.356 ( -0.717 0.717 0.445) 1.107 4.528 ( 0.053 -0.053 0.453) 0.459 4.909 ( -1.252 1.252 -1.190) 2.133 5.174 ( 0.510 -0.510 0.269) 0.770 5.228 ( -4.013 4.013 0.407) 5.690 5.575 ( -0.509 0.509 -0.989) 1.223 5.595 ( -2.205 2.205 -0.679) 3.191 6.241 ( 6.835 -6.835 0.001) 9.666 6.301 ( 2.436 -2.436 -0.090) 3.446 7.032 ( -5.862 5.862 3.757) 9.102 7.974 ( 3.883 -3.883 2.012) 5.848 10.342 ( -2.912 2.912 -0.064) 4.119 11.705 ( 9.905 -9.905 9.472) 16.909 12.739 ( 1.421 -1.421 -0.047) 2.010 12.819 ( -3.357 3.357 6.076) 7.711 13.043 ( -5.072 5.072 -12.698) 14.583 13.959 ( 0.094 -0.094 -1.348) 1.355 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( 0.167 -0.167 0.000) 0.236 1.743 ( 0.380 -0.380 0.000) 0.538 1.767 ( 2.518 -2.518 0.000) 3.561 1.778 ( -1.845 1.845 0.000) 2.609 1.971 ( -5.245 5.245 0.000) 7.417 2.328 ( 4.875 -4.875 0.000) 6.894 2.614 ( -4.112 4.112 0.000) 5.815 2.786 ( -6.577 6.577 0.000) 9.301 2.848 ( 3.977 -3.977 0.000) 5.624 2.977 ( -5.237 5.237 0.000) 7.406 3.529 ( 4.479 -4.479 0.000) 6.334 3.589 ( 2.471 -2.471 0.000) 3.495 4.321 ( 1.465 -1.465 0.000) 2.071 4.383 ( -1.301 1.301 0.000) 1.839 4.514 ( 1.066 -1.066 0.000) 1.507 4.942 ( -2.163 2.163 0.000) 3.060 5.162 ( 0.507 -0.507 0.000) 0.717 5.347 ( -5.547 5.547 0.000) 7.845 5.586 ( -0.955 0.955 0.000) 1.351 5.663 ( -3.903 3.903 0.000) 5.520 6.063 ( 8.092 -8.092 0.000) 11.443 6.220 ( 4.512 -4.512 0.000) 6.381 7.205 ( -7.118 7.118 0.000) 10.066 7.857 ( 7.343 -7.343 0.000) 10.384 10.432 ( -4.875 4.875 0.000) 6.895 11.479 ( 13.100 -13.100 0.000) 18.527 12.694 ( 2.464 -2.464 0.000) 3.485 12.903 ( 1.551 -1.551 0.000) 2.193 13.151 ( -11.790 11.790 0.000) 16.674 13.951 ( -0.057 0.057 0.000) 0.080 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( -0.000 0.000 0.000) 0.000 1.733 ( -0.000 0.000 0.000) 0.000 1.752 ( -0.000 0.000 0.000) 0.000 1.819 ( 0.000 -0.000 -0.000) 0.000 1.819 ( 0.000 -0.000 -0.000) 0.000 2.520 ( -0.000 0.000 0.000) 0.000 2.520 ( -0.000 0.000 0.000) 0.000 2.560 ( -0.000 0.000 0.000) 0.000 2.836 ( -0.000 0.000 0.000) 0.000 2.951 ( -0.000 0.000 0.000) 0.000 3.640 ( -0.000 0.000 0.000) 0.000 3.640 ( -0.000 0.000 0.000) 0.000 4.349 ( -0.000 0.000 0.000) 0.000 4.349 ( -0.000 0.000 0.000) 0.000 4.536 ( -0.000 0.000 0.000) 0.000 4.889 ( -0.000 0.000 0.000) 0.000 5.183 ( -0.000 0.000 0.000) 0.000 5.183 ( -0.000 0.000 0.000) 0.000 5.564 ( -0.000 0.000 0.000) 0.000 5.564 ( -0.000 0.000 0.000) 0.000 6.328 ( -0.000 0.000 0.000) 0.000 6.328 ( -0.000 0.000 0.000) 0.000 6.979 ( -0.000 0.000 0.000) 0.000 8.030 ( -0.000 0.000 0.000) 0.000 10.308 ( -0.000 0.000 0.000) 0.000 11.903 ( -0.000 0.000 0.000) 0.000 12.755 ( -0.000 0.000 0.000) 0.000 12.755 ( -0.000 0.000 0.000) 0.000 12.942 ( -0.000 0.000 0.000) 0.000 13.952 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 132 (32/47) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -0.000 8.177 15.690) 17.693 0.993 ( -0.000 8.274 15.161) 17.272 1.625 ( -0.000 9.776 21.750) 23.846 1.981 ( 0.000 -1.640 -4.251) 4.557 2.043 ( 0.000 -1.471 -2.194) 2.641 2.080 ( -0.000 1.367 -1.366) 1.933 2.601 ( 0.000 0.069 -0.793) 0.796 2.705 ( -0.000 7.965 -1.472) 8.100 2.807 ( -0.000 7.475 2.229) 7.800 3.022 ( -0.000 1.118 12.968) 13.016 3.042 ( -0.000 2.605 9.915) 10.251 3.158 ( -0.000 -4.827 8.012) 9.354 4.196 ( 0.000 -3.264 0.946) 3.399 4.284 ( -0.000 1.589 2.285) 2.784 4.401 ( -0.000 4.224 4.318) 6.041 5.209 ( 0.000 -1.232 -2.174) 2.499 5.341 ( -0.000 6.738 -4.023) 7.847 5.386 ( 0.000 -1.676 -12.021) 12.137 5.706 ( 0.000 -2.188 -3.520) 4.145 5.745 ( 0.000 1.001 -4.752) 4.856 6.084 ( 0.000 -7.361 4.576) 8.668 6.190 ( 0.000 -3.892 2.526) 4.640 6.566 ( -0.000 12.005 11.671) 16.743 7.719 ( 0.000 -3.730 2.893) 4.721 10.388 ( -0.000 6.245 -0.284) 6.251 10.703 ( -0.000 -3.224 15.414) 15.748 12.670 ( 0.000 -5.568 -0.499) 5.590 12.767 ( -0.000 0.357 0.044) 0.360 13.736 ( 0.000 4.540 -6.878) 8.242 14.116 ( 0.000 -0.723 -2.422) 2.528 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -2.169 7.510 12.472) 14.719 1.256 ( -2.566 7.289 12.671) 14.842 1.911 ( -0.233 -1.169 -2.157) 2.465 1.927 ( -2.106 4.688 9.526) 10.824 1.991 ( 0.992 -1.974 -2.586) 3.401 2.091 ( 0.650 2.476 0.694) 2.652 2.624 ( -4.707 0.897 -0.474) 4.815 2.786 ( -0.523 8.092 -0.886) 8.157 2.943 ( -2.449 9.167 2.033) 9.704 3.100 ( 1.784 -2.507 2.570) 4.009 3.187 ( -0.498 1.225 11.792) 11.866 3.229 ( -0.157 -0.601 9.349) 9.369 4.160 ( 2.173 -2.452 1.348) 3.543 4.341 ( -1.394 2.167 1.768) 3.125 4.479 ( 0.274 1.805 2.816) 3.356 5.185 ( -2.727 -1.855 -2.460) 4.115 5.228 ( 0.379 1.129 -10.741) 10.807 5.377 ( 0.254 1.785 -2.062) 2.739 5.689 ( -0.055 2.367 0.061) 2.368 5.702 ( 0.243 0.997 -2.856) 3.035 6.030 ( 1.921 -5.825 1.541) 6.324 6.153 ( -0.249 -6.018 0.669) 6.060 6.854 ( -2.069 12.266 11.942) 17.244 7.683 ( 2.420 -5.504 2.119) 6.375 10.479 ( -1.667 8.444 -0.493) 8.621 10.818 ( 1.485 -5.460 14.574) 15.634 12.610 ( 0.023 -4.396 0.373) 4.412 12.749 ( 4.437 0.681 0.288) 4.499 13.731 ( -4.529 3.801 -7.113) 9.249 14.072 ( 0.074 -1.334 -3.081) 3.359 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( -1.903 4.747 8.999) 10.350 1.480 ( -1.781 5.438 8.947) 10.620 1.843 ( -0.013 -2.088 -4.179) 4.672 1.918 ( 1.788 -2.056 -2.805) 3.911 2.053 ( -0.788 2.155 3.060) 3.824 2.128 ( 1.656 0.904 2.437) 3.082 2.717 ( -7.434 2.774 0.341) 7.942 2.863 ( -1.422 2.385 0.485) 2.819 3.055 ( 0.861 0.065 -3.858) 3.954 3.098 ( -2.646 9.018 1.468) 9.512 3.270 ( 0.709 -2.951 4.409) 5.352 3.336 ( 0.719 0.129 9.409) 9.437 4.132 ( 3.418 -0.869 2.724) 4.456 4.395 ( -0.864 2.666 0.488) 2.844 4.494 ( 0.524 -1.755 1.129) 2.151 5.156 ( 0.028 3.698 -6.191) 7.211 5.170 ( -3.285 -2.187 -2.781) 4.828 5.345 ( 3.110 -2.577 1.522) 4.316 5.688 ( -2.413 1.146 -1.532) 3.079 5.771 ( 0.432 6.190 2.073) 6.542 5.959 ( 0.620 -2.857 -1.593) 3.329 6.078 ( 0.156 -7.186 -0.752) 7.227 7.139 ( -1.589 11.044 10.780) 15.515 7.585 ( 4.774 -7.259 0.489) 8.702 10.588 ( -1.994 7.698 -1.024) 8.018 10.869 ( 3.533 -5.977 11.209) 13.185 12.587 ( 0.059 -2.430 2.438) 3.442 12.698 ( 6.392 0.736 0.782) 6.481 13.755 ( -7.543 2.476 -7.526) 10.939 14.021 ( -0.066 -1.407 -2.755) 3.094 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 3.063 0.000 3.063) 4.332 1.585 ( 3.173 0.000 3.173) 4.487 1.794 ( -2.055 0.000 -2.055) 2.906 1.869 ( -0.429 -0.000 -0.429) 0.607 2.107 ( 0.763 0.000 0.763) 1.079 2.111 ( 1.853 -0.000 1.853) 2.621 2.820 ( -2.280 -0.000 -2.280) 3.225 2.852 ( -1.686 0.000 -1.686) 2.384 3.028 ( -3.647 0.000 -3.647) 5.158 3.219 ( 0.362 0.000 0.362) 0.512 3.228 ( 0.178 -0.000 0.178) 0.252 3.389 ( 5.098 -0.000 5.098) 7.210 4.124 ( 3.733 0.000 3.733) 5.280 4.422 ( -0.504 0.000 -0.504) 0.713 4.479 ( 0.815 -0.000 0.815) 1.152 5.145 ( -2.395 -0.000 -2.395) 3.387 5.161 ( -3.389 0.000 -3.389) 4.792 5.313 ( 4.794 0.000 4.794) 6.780 5.716 ( -2.419 0.000 -2.419) 3.421 5.812 ( 1.563 -0.000 1.563) 2.210 5.955 ( -1.545 0.000 -1.545) 2.185 5.999 ( -0.549 -0.000 -0.549) 0.777 7.328 ( 5.264 0.000 5.264) 7.445 7.464 ( 1.946 -0.000 1.946) 2.753 10.644 ( -1.709 0.000 -1.709) 2.417 10.873 ( 7.007 -0.000 7.007) 9.909 12.595 ( 1.923 0.000 1.923) 2.720 12.662 ( 3.840 0.000 3.840) 5.431 13.772 ( -8.393 0.000 -8.393) 11.870 13.994 ( -1.081 0.000 -1.081) 1.529 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 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| 1.319 ( -0.000 4.828 13.704) 14.530 1.323 ( -0.000 4.751 13.719) 14.518 1.877 ( 0.000 -1.016 -4.680) 4.789 1.984 ( 0.000 -1.286 -2.980) 3.245 1.996 ( -0.000 0.856 3.963) 4.054 2.084 ( -0.000 3.286 8.691) 9.291 2.578 ( 0.000 0.710 -1.205) 1.398 2.676 ( -0.000 8.244 -0.735) 8.277 2.859 ( -0.000 7.077 2.196) 7.410 3.181 ( 0.000 -6.171 -0.644) 6.204 3.319 ( -0.000 0.536 12.579) 12.591 3.334 ( -0.000 -0.652 8.468) 8.493 4.234 ( 0.000 -4.132 2.324) 4.741 4.334 ( -0.000 1.732 1.920) 2.585 4.483 ( -0.000 2.581 2.729) 3.757 5.090 ( 0.000 1.531 -10.127) 10.242 5.167 ( 0.000 -1.406 -1.305) 1.918 5.292 ( -0.000 7.216 -1.785) 7.433 5.650 ( 0.000 0.657 -3.569) 3.629 5.659 ( -0.000 2.011 -1.260) 2.373 6.169 ( 0.000 -8.868 2.681) 9.265 6.229 ( 0.000 -6.515 0.812) 6.565 6.831 ( -0.000 12.028 11.211) 16.443 7.806 ( 0.000 -5.958 4.468) 7.448 10.382 ( -0.000 5.958 -0.268) 5.964 11.094 ( -0.000 -7.530 18.353) 19.838 12.677 ( 0.000 -5.154 1.244) 5.302 12.768 ( -0.000 0.797 0.058) 0.799 13.530 ( 0.000 7.253 -11.234) 13.372 14.047 ( 0.000 -0.712 -3.392) 3.466 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( -0.716 4.201 10.399) 11.239 1.522 ( -1.290 3.740 10.693) 11.402 1.816 ( 0.172 -1.089 -3.911) 4.063 1.924 ( 1.442 -1.579 -3.228) 3.872 2.028 ( -1.533 2.841 -0.945) 3.364 2.190 ( 1.464 -1.094 6.415) 6.670 2.612 ( -4.961 2.374 -0.597) 5.532 2.785 ( -1.663 8.596 0.953) 8.807 2.986 ( -2.150 8.744 1.630) 9.151 3.050 ( 1.990 -5.880 -7.009) 9.363 3.380 ( 0.789 -4.581 5.303) 7.052 3.452 ( 0.718 0.161 9.552) 9.580 4.218 ( 1.929 -2.198 3.549) 4.598 4.374 ( 0.300 2.301 1.214) 2.619 4.517 ( -0.637 -0.745 0.580) 1.139 5.038 ( -0.584 3.826 -5.459) 6.692 5.144 ( -1.611 -2.208 -1.049) 2.927 5.362 ( 0.143 5.681 0.902) 5.754 5.627 ( -1.494 0.723 -2.715) 3.182 5.706 ( -0.518 6.259 0.196) 6.283 6.051 ( 4.896 -8.174 0.176) 9.530 6.157 ( -1.617 -8.916 -0.311) 9.067 7.100 ( -1.854 12.305 9.273) 15.519 7.749 ( 3.228 -8.718 3.332) 9.876 10.469 ( -1.945 7.566 -0.396) 7.822 11.152 ( 3.829 -10.701 13.847) 17.914 12.660 ( 0.245 -3.101 4.132) 5.172 12.758 ( 4.017 1.132 0.688) 4.229 13.512 ( -5.931 6.449 -12.004) 14.861 14.001 ( -0.011 -0.883 -2.873) 3.005 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 1.861 1.481 5.928) 6.387 1.654 ( 0.870 0.827 6.054) 6.172 1.762 ( 0.060 -0.731 -2.464) 2.571 1.859 ( 0.644 -0.564 -2.303) 2.457 2.081 ( -2.757 2.788 -0.371) 3.939 2.184 ( 3.243 -2.762 2.702) 5.044 2.718 ( -6.360 4.595 -0.142) 7.847 2.847 ( 1.114 -5.343 -5.530) 7.770 2.929 ( -3.068 4.501 -2.336) 5.927 3.127 ( -2.154 8.757 0.963) 9.069 3.330 ( 0.985 -8.514 1.292) 8.668 3.508 ( 4.646 -0.209 5.333) 7.076 4.217 ( 2.967 -1.203 4.142) 5.235 4.409 ( -0.102 1.930 1.043) 2.196 4.500 ( 0.420 -1.802 -0.763) 2.002 5.049 ( -1.465 3.991 -3.182) 5.310 5.130 ( -2.827 -2.743 -0.867) 4.033 5.420 ( 4.195 2.789 4.616) 6.833 5.646 ( -3.760 1.207 -2.429) 4.636 5.796 ( 0.043 7.354 0.379) 7.364 5.924 ( 1.525 -3.637 -1.353) 4.169 6.054 ( -0.171 -9.437 -1.242) 9.520 7.342 ( -1.194 11.027 6.703) 12.960 7.612 ( 6.193 -10.785 1.433) 12.519 10.570 ( -2.752 5.644 -0.567) 6.304 11.092 ( 7.483 -8.806 7.615) 13.840 12.661 ( 4.333 -0.610 2.262) 4.926 12.751 ( 2.193 -0.473 5.234) 5.694 13.532 ( -9.691 4.375 -11.080) 15.356 13.971 ( -0.576 -0.255 -1.573) 1.694 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 7.855 -3.387 0.364) 8.562 1.614 ( 6.397 -4.173 -0.088) 7.638 1.785 ( -2.886 1.539 0.603) 3.325 1.879 ( -2.449 2.248 0.757) 3.409 2.098 ( 0.089 -2.858 -0.538) 2.910 2.166 ( 1.708 0.894 1.869) 2.685 2.689 ( 1.427 -4.290 -5.574) 7.177 2.832 ( -2.648 4.342 -0.301) 5.095 3.004 ( -6.371 -0.530 0.265) 6.398 3.210 ( 1.452 -10.367 -0.458) 10.478 3.240 ( 0.046 7.059 0.398) 7.070 3.463 ( 8.878 -0.775 1.500) 9.038 4.207 ( 3.431 -1.163 2.667) 4.498 4.428 ( 0.514 -1.970 0.732) 2.164 4.475 ( 0.286 2.024 -0.801) 2.195 5.080 ( -1.752 3.327 -2.055) 4.285 5.132 ( -5.150 -3.481 -0.255) 6.222 5.424 ( 6.556 -0.285 3.936) 7.652 5.644 ( -2.527 -0.580 -2.897) 3.888 5.867 ( 0.449 0.830 2.998) 3.143 5.921 ( -0.790 -2.671 -1.486) 3.157 5.966 ( -1.891 4.615 -2.000) 5.374 7.388 ( 9.294 -12.229 1.008) 15.394 7.536 ( -0.200 9.137 2.447) 9.461 10.618 ( -2.721 -2.374 -0.578) 3.657 10.989 ( 11.014 -0.044 2.830) 11.372 12.615 ( 5.105 0.780 0.268) 5.171 12.790 ( 0.939 -1.617 5.180) 5.507 13.577 ( -10.326 1.340 -6.644) 12.351 13.978 ( -1.805 0.998 -0.406) 2.102 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 10.499 -5.613 0.000) 11.906 1.455 ( 10.060 -6.728 0.000) 12.103 1.845 ( -3.748 1.822 -0.000) 4.168 1.942 ( -2.653 2.394 -0.000) 3.573 2.041 ( 3.422 -2.930 0.000) 4.505 2.149 ( 2.807 -2.012 0.000) 3.453 2.611 ( 0.244 -2.205 -0.000) 2.218 2.848 ( -0.331 -3.666 -0.000) 3.681 3.066 ( 1.865 -10.618 -0.000) 10.781 3.073 ( -3.846 1.660 -0.000) 4.189 3.282 ( 4.376 3.729 0.000) 5.749 3.339 ( 11.717 -1.257 0.000) 11.784 4.179 ( 2.798 0.349 0.000) 2.819 4.384 ( 2.110 -2.495 -0.000) 3.267 4.500 ( -0.138 1.085 0.000) 1.093 5.121 ( -1.822 2.638 0.000) 3.206 5.160 ( -7.862 -4.260 -0.000) 8.941 5.380 ( 2.848 0.374 0.000) 2.873 5.664 ( -3.780 -0.260 -0.000) 3.789 5.775 ( 2.202 -8.270 -0.000) 8.558 5.981 ( 0.817 7.334 0.000) 7.379 6.062 ( -2.268 7.211 0.000) 7.560 7.125 ( 11.224 -13.436 -0.000) 17.507 7.642 ( 1.218 7.697 0.000) 7.793 10.565 ( -1.558 -9.344 -0.000) 9.473 10.912 ( 13.525 6.959 0.000) 15.210 12.588 ( 2.631 2.346 0.000) 3.525 12.794 ( 0.677 -1.386 -0.000) 1.542 13.645 ( -8.833 -1.831 -0.000) 9.021 14.019 ( -2.917 1.708 -0.000) 3.380 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( -0.000 2.271 9.944) 10.200 1.598 ( -0.000 2.895 10.406) 10.801 1.786 ( 0.000 -0.489 -3.100) 3.138 1.908 ( 0.000 -0.670 -3.887) 3.945 1.951 ( 0.000 3.056 -3.772) 4.854 2.317 ( -0.000 -4.205 7.686) 8.761 2.551 ( -0.000 1.466 -1.063) 1.811 2.681 ( -0.000 9.491 1.232) 9.571 2.900 ( -0.000 6.790 1.344) 6.921 3.040 ( 0.000 -5.830 -9.414) 11.073 3.499 ( -0.000 -4.779 5.260) 7.107 3.554 ( -0.000 0.242 7.589) 7.593 4.294 ( 0.000 -2.788 2.724) 3.898 4.366 ( -0.000 1.957 0.864) 2.139 4.521 ( -0.000 0.156 0.676) 0.694 4.948 ( 0.000 2.742 -3.054) 4.105 5.155 ( 0.000 -1.827 0.114) 1.831 5.279 ( -0.000 8.128 0.371) 8.136 5.587 ( 0.000 0.120 -2.044) 2.047 5.637 ( -0.000 4.603 -0.742) 4.663 6.204 ( 0.000 -8.867 0.644) 8.890 6.231 ( 0.000 -8.187 -0.426) 8.198 7.042 ( -0.000 11.290 6.910) 13.237 7.901 ( 0.000 -7.153 3.463) 7.947 10.377 ( -0.000 5.749 -0.156) 5.751 11.477 ( -0.000 -13.310 14.032) 19.341 12.743 ( -0.000 -1.169 5.186) 5.316 12.770 ( -0.000 1.172 0.044) 1.173 13.240 ( 0.000 8.059 -14.054) 16.201 13.978 ( 0.000 -0.427 -2.401) 2.439 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( -0.255 1.105 5.828) 5.937 1.723 ( 0.920 1.970 6.572) 6.922 1.752 ( 0.546 -0.512 -1.391) 1.580 1.842 ( 1.891 -0.406 -4.192) 4.617 1.981 ( -4.302 4.242 -2.404) 6.503 2.302 ( 3.354 -4.857 3.185) 6.707 2.601 ( -4.925 3.492 -0.309) 6.046 2.813 ( -2.464 8.147 0.964) 8.566 2.864 ( 1.778 -6.277 -6.596) 9.278 3.012 ( -2.002 8.506 0.630) 8.761 3.455 ( 0.579 -8.617 1.557) 8.776 3.605 ( 2.937 0.062 3.556) 4.613 4.296 ( 0.829 -1.838 2.493) 3.206 4.397 ( 0.261 2.459 0.688) 2.566 4.512 ( 0.105 -1.560 -0.663) 1.698 4.967 ( -0.774 3.686 -1.369) 4.007 5.136 ( -0.951 -2.677 0.054) 2.842 5.400 ( -0.462 9.923 1.609) 10.063 5.579 ( -1.793 0.149 -1.394) 2.276 5.705 ( -0.810 6.954 -0.119) 7.002 6.044 ( 6.015 -9.609 -0.440) 11.345 6.147 ( -2.021 -10.139 -0.389) 10.345 7.249 ( -1.797 12.142 3.508) 12.765 7.810 ( 3.687 -10.177 1.615) 10.944 10.462 ( -2.092 7.055 -0.141) 7.360 11.385 ( 5.761 -15.138 5.769) 17.194 12.740 ( 5.923 1.001 0.936) 6.080 12.837 ( -0.779 -0.989 7.316) 7.424 13.225 ( -8.248 8.255 -11.532) 16.406 13.954 ( -0.185 -0.307 -1.125) 1.181 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( 3.524 -2.027 0.000) 4.065 1.720 ( 6.562 -1.991 0.000) 6.857 1.753 ( -1.576 0.763 -0.000) 1.751 1.829 ( -2.106 2.498 0.000) 3.267 2.066 ( -4.832 2.311 -0.000) 5.357 2.226 ( 4.059 -3.261 0.000) 5.207 2.717 ( -5.933 5.598 -0.000) 8.157 2.733 ( 2.149 -5.691 -0.000) 6.084 2.928 ( -4.760 3.645 -0.000) 5.995 3.138 ( -2.007 8.668 0.000) 8.897 3.343 ( 1.112 -10.420 -0.000) 10.479 3.568 ( 6.478 -0.380 0.000) 6.489 4.275 ( 2.047 -1.977 0.000) 2.846 4.432 ( -0.303 2.713 0.000) 2.729 4.476 ( 1.117 -2.172 -0.000) 2.442 5.012 ( -1.176 3.746 0.000) 3.926 5.122 ( -2.582 -2.962 -0.000) 3.930 5.503 ( 3.702 5.854 0.000) 6.927 5.593 ( -2.550 -0.024 -0.000) 2.550 5.800 ( -1.231 7.608 0.000) 7.707 5.907 ( 1.306 -3.624 -0.000) 3.853 6.036 ( 0.056 -10.673 -0.000) 10.673 7.421 ( -1.375 11.362 0.000) 11.445 7.630 ( 6.955 -12.214 -0.000) 14.056 10.563 ( -3.010 4.956 0.000) 5.799 11.182 ( 9.110 -9.997 -0.000) 13.525 12.679 ( 6.887 0.701 0.000) 6.922 12.857 ( 1.021 -2.286 -0.000) 2.504 13.364 ( -11.993 5.873 -0.000) 13.354 13.953 ( -0.833 0.231 -0.000) 0.865 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( 0.000 -0.037 0.000) 0.037 1.753 ( -0.000 1.595 0.000) 1.595 1.753 ( -0.000 0.102 0.000) 0.102 1.828 ( -0.000 0.524 -0.000) 0.524 1.873 ( -0.000 4.238 -0.000) 4.238 2.408 ( 0.000 -5.671 0.000) 5.671 2.537 ( -0.000 1.851 0.000) 1.851 2.711 ( -0.000 8.538 0.000) 8.538 2.895 ( 0.000 -4.709 0.000) 4.709 2.916 ( -0.000 6.693 0.000) 6.693 3.558 ( 0.000 -6.888 0.000) 6.888 3.642 ( -0.000 0.151 0.000) 0.151 4.331 ( 0.000 -1.470 0.000) 1.470 4.375 ( -0.000 2.078 0.000) 2.078 4.525 ( 0.000 -1.034 0.000) 1.034 4.919 ( -0.000 2.683 0.000) 2.683 5.160 ( 0.000 -2.023 0.000) 2.023 5.288 ( -0.000 8.862 0.000) 8.862 5.562 ( 0.000 -0.122 0.000) 0.122 5.628 ( -0.000 5.356 0.000) 5.356 6.210 ( 0.000 -8.762 0.000) 8.762 6.223 ( 0.000 -8.900 0.000) 8.900 7.123 ( -0.000 10.956 0.000) 10.956 7.943 ( 0.000 -7.522 0.000) 7.522 10.375 ( -0.000 5.679 0.000) 5.679 11.650 ( 0.000 -17.426 0.000) 17.426 12.770 ( -0.000 1.321 0.000) 1.321 12.921 ( 0.000 -1.772 -0.000) 1.772 12.949 ( -0.000 12.337 0.000) 12.337 13.950 ( 0.000 -0.228 0.000) 0.228 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( -0.000 2.824 6.867) 7.425 1.666 ( -0.000 2.811 8.905) 9.338 1.771 ( 0.000 -0.773 -2.474) 2.592 1.880 ( 0.000 -1.824 -2.849) 3.382 2.036 ( 0.000 3.875 -2.803) 4.782 2.232 ( -0.000 -2.975 3.831) 4.851 2.615 ( 0.000 4.285 0.137) 4.287 2.847 ( 0.000 -1.538 -1.225) 1.966 2.916 ( 0.000 0.522 -7.326) 7.344 3.100 ( 0.000 10.426 1.112) 10.485 3.342 ( 0.000 -8.667 1.326) 8.768 3.561 ( -0.000 0.321 7.269) 7.276 4.255 ( 0.000 -0.441 3.247) 3.277 4.420 ( 0.000 2.653 1.069) 2.860 4.493 ( 0.000 -2.366 -0.303) 2.386 5.035 ( 0.000 4.413 -3.257) 5.485 5.095 ( -0.000 -3.359 -0.394) 3.382 5.475 ( 0.000 7.439 4.695) 8.797 5.590 ( 0.000 0.178 -2.517) 2.523 5.794 ( 0.000 9.311 -0.201) 9.313 5.992 ( 0.000 -9.301 0.182) 9.303 6.004 ( 0.000 -10.110 -2.624) 10.445 7.332 ( -0.000 13.655 6.684) 15.203 7.685 ( 0.000 -11.327 2.025) 11.507 10.538 ( 0.000 6.868 -0.835) 6.918 11.182 ( 0.000 -9.817 9.269) 13.501 12.709 ( 0.000 -1.659 8.058) 8.227 12.807 ( -0.000 2.055 0.450) 2.104 13.389 ( 0.000 3.602 -13.058) 13.546 13.964 ( -0.000 -0.712 -1.804) 1.939 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 2.433 0.000 2.433) 3.441 1.733 ( 0.571 -0.000 0.571) 0.807 1.758 ( 3.273 0.000 3.273) 4.629 1.834 ( -1.100 0.000 -1.100) 1.556 2.045 ( -3.024 0.000 -3.024) 4.277 2.230 ( 2.650 -0.000 2.650) 3.748 2.707 ( -1.963 -0.000 -1.963) 2.776 2.722 ( -3.029 0.000 -3.029) 4.284 2.918 ( -0.991 0.000 -0.991) 1.401 3.232 ( 0.166 0.000 0.166) 0.234 3.233 ( 0.026 -0.000 0.026) 0.037 3.606 ( 3.362 0.000 3.362) 4.754 4.272 ( 1.730 0.000 1.730) 2.446 4.445 ( 1.247 0.000 1.247) 1.764 4.474 ( -0.838 -0.000 -0.838) 1.185 5.058 ( -0.858 -0.000 -0.858) 1.214 5.059 ( -0.942 0.000 -0.942) 1.332 5.550 ( 3.390 0.000 3.390) 4.795 5.601 ( -0.861 0.000 -0.861) 1.218 5.875 ( 0.876 -0.000 0.876) 1.239 5.892 ( -0.903 0.000 -0.903) 1.278 5.921 ( -2.438 0.000 -2.438) 3.447 7.532 ( 2.766 0.000 2.766) 3.912 7.549 ( 1.283 -0.000 1.283) 1.815 10.577 ( -0.917 0.000 -0.917) 1.297 11.172 ( 4.433 -0.000 4.433) 6.269 12.760 ( 5.130 0.000 5.130) 7.255 12.815 ( 2.144 -0.000 2.144) 3.032 13.328 ( -9.294 0.000 -9.294) 13.144 13.949 ( -0.657 0.000 -0.657) 0.929 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 0.000 -0.018 0.000) 0.018 1.756 ( -0.000 0.059 0.000) 0.059 1.796 ( -0.000 1.963 0.000) 1.963 1.829 ( 0.000 -0.722 -0.000) 0.722 1.975 ( -0.000 3.627 -0.000) 3.627 2.289 ( 0.000 -3.956 0.000) 3.956 2.617 ( -0.000 5.220 0.000) 5.220 2.758 ( 0.000 -6.793 0.000) 6.793 2.880 ( -0.000 4.841 0.000) 4.841 3.113 ( -0.000 10.308 0.000) 10.308 3.355 ( 0.000 -10.511 0.000) 10.511 3.645 ( -0.000 0.094 0.000) 0.094 4.297 ( 0.000 -1.122 0.000) 1.122 4.432 ( -0.000 2.733 0.000) 2.733 4.488 ( 0.000 -2.141 0.000) 2.141 5.001 ( -0.000 4.251 0.000) 4.251 5.094 ( 0.000 -3.701 0.000) 3.701 5.541 ( -0.000 11.744 -0.000) 11.744 5.560 ( 0.000 -0.076 0.000) 0.076 5.787 ( -0.000 8.351 0.000) 8.351 5.968 ( 0.000 -11.856 0.000) 11.856 5.993 ( 0.000 -9.750 0.000) 9.750 7.410 ( -0.000 13.695 0.000) 13.695 7.711 ( 0.000 -12.420 0.000) 12.420 10.529 ( -0.000 6.056 0.000) 6.056 11.291 ( 0.000 -11.154 0.000) 11.154 12.812 ( -0.000 2.325 0.000) 2.325 12.870 ( 0.000 -2.600 0.000) 2.600 13.168 ( -0.000 5.568 0.000) 5.568 13.943 ( 0.000 -0.250 0.000) 0.250 =================== 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 3/30000 10.0 735.246 735.246 735.246 0.000 0.000 -0.000 3/30000 20.0 79.288 79.288 79.288 0.000 0.000 -0.000 3/30000 30.0 28.149 28.149 28.149 0.000 0.000 -0.000 3/30000 40.0 15.033 15.033 15.033 0.000 0.000 -0.000 3/30000 50.0 9.769 9.769 9.769 0.000 0.000 -0.000 3/30000 60.0 7.124 7.124 7.124 0.000 0.000 -0.000 3/30000 70.0 5.590 5.590 5.590 0.000 0.000 -0.000 3/30000 80.0 4.603 4.603 4.603 0.000 0.000 -0.000 3/30000 90.0 3.920 3.920 3.920 0.000 0.000 -0.000 3/30000 100.0 3.420 3.420 3.420 0.000 0.000 -0.000 3/30000 110.0 3.037 3.037 3.037 0.000 0.000 -0.000 3/30000 120.0 2.735 2.735 2.735 0.000 0.000 -0.000 3/30000 130.0 2.490 2.490 2.490 0.000 0.000 -0.000 3/30000 140.0 2.287 2.287 2.287 0.000 0.000 -0.000 3/30000 150.0 2.116 2.116 2.116 0.000 0.000 -0.000 3/30000 160.0 1.970 1.970 1.970 0.000 0.000 -0.000 3/30000 170.0 1.843 1.843 1.843 0.000 0.000 -0.000 3/30000 180.0 1.732 1.732 1.732 0.000 0.000 -0.000 3/30000 190.0 1.634 1.634 1.634 0.000 0.000 -0.000 3/30000 200.0 1.547 1.547 1.547 0.000 0.000 -0.000 3/30000 210.0 1.470 1.470 1.470 0.000 0.000 -0.000 3/30000 220.0 1.399 1.399 1.399 0.000 0.000 -0.000 3/30000 230.0 1.336 1.336 1.336 0.000 0.000 -0.000 3/30000 240.0 1.278 1.278 1.278 0.000 0.000 -0.000 3/30000 250.0 1.225 1.225 1.225 0.000 0.000 -0.000 3/30000 260.0 1.176 1.176 1.176 0.000 0.000 -0.000 3/30000 270.0 1.131 1.131 1.131 0.000 0.000 -0.000 3/30000 280.0 1.089 1.089 1.089 0.000 0.000 -0.000 3/30000 290.0 1.051 1.051 1.051 0.000 0.000 -0.000 3/30000 300.0 1.015 1.015 1.015 0.000 0.000 -0.000 3/30000 310.0 0.981 0.981 0.981 0.000 0.000 -0.000 3/30000 320.0 0.950 0.950 0.950 0.000 0.000 -0.000 3/30000 330.0 0.921 0.921 0.921 0.000 0.000 -0.000 3/30000 340.0 0.893 0.893 0.893 0.000 0.000 -0.000 3/30000 350.0 0.867 0.867 0.867 0.000 0.000 -0.000 3/30000 360.0 0.843 0.843 0.843 0.000 0.000 -0.000 3/30000 370.0 0.819 0.819 0.819 0.000 0.000 -0.000 3/30000 380.0 0.798 0.798 0.798 0.000 0.000 -0.000 3/30000 390.0 0.777 0.777 0.777 0.000 0.000 -0.000 3/30000 400.0 0.757 0.757 0.757 0.000 0.000 -0.000 3/30000 410.0 0.738 0.738 0.738 0.000 0.000 -0.000 3/30000 420.0 0.721 0.721 0.721 0.000 0.000 -0.000 3/30000 430.0 0.704 0.704 0.704 0.000 0.000 -0.000 3/30000 440.0 0.688 0.688 0.688 0.000 0.000 -0.000 3/30000 450.0 0.672 0.672 0.672 0.000 0.000 -0.000 3/30000 460.0 0.657 0.657 0.657 0.000 0.000 -0.000 3/30000 470.0 0.643 0.643 0.643 0.000 0.000 -0.000 3/30000 480.0 0.630 0.630 0.630 0.000 0.000 -0.000 3/30000 490.0 0.617 0.617 0.617 0.000 0.000 -0.000 3/30000 500.0 0.604 0.604 0.604 0.000 0.000 -0.000 3/30000 510.0 0.592 0.592 0.592 0.000 0.000 -0.000 3/30000 520.0 0.581 0.581 0.581 0.000 0.000 -0.000 3/30000 530.0 0.570 0.570 0.570 0.000 0.000 -0.000 3/30000 540.0 0.559 0.559 0.559 0.000 0.000 -0.000 3/30000 550.0 0.549 0.549 0.549 0.000 0.000 -0.000 3/30000 560.0 0.539 0.539 0.539 0.000 0.000 -0.000 3/30000 570.0 0.530 0.530 0.530 0.000 0.000 -0.000 3/30000 580.0 0.521 0.521 0.521 0.000 0.000 -0.000 3/30000 590.0 0.512 0.512 0.512 0.000 0.000 -0.000 3/30000 600.0 0.503 0.503 0.503 0.000 0.000 -0.000 3/30000 610.0 0.495 0.495 0.495 0.000 0.000 -0.000 3/30000 620.0 0.487 0.487 0.487 0.000 0.000 -0.000 3/30000 630.0 0.479 0.479 0.479 0.000 0.000 -0.000 3/30000 640.0 0.471 0.471 0.471 0.000 0.000 -0.000 3/30000 650.0 0.464 0.464 0.464 0.000 0.000 -0.000 3/30000 660.0 0.457 0.457 0.457 0.000 0.000 -0.000 3/30000 670.0 0.450 0.450 0.450 0.000 0.000 -0.000 3/30000 680.0 0.444 0.444 0.444 0.000 0.000 -0.000 3/30000 690.0 0.437 0.437 0.437 0.000 0.000 -0.000 3/30000 700.0 0.431 0.431 0.431 0.000 0.000 -0.000 3/30000 710.0 0.425 0.425 0.425 0.000 0.000 -0.000 3/30000 720.0 0.419 0.419 0.419 0.000 0.000 -0.000 3/30000 730.0 0.413 0.413 0.413 0.000 0.000 -0.000 3/30000 740.0 0.408 0.408 0.408 0.000 0.000 -0.000 3/30000 750.0 0.402 0.402 0.402 0.000 0.000 -0.000 3/30000 760.0 0.397 0.397 0.397 0.000 0.000 -0.000 3/30000 770.0 0.392 0.392 0.392 0.000 0.000 -0.000 3/30000 780.0 0.387 0.387 0.387 0.000 0.000 -0.000 3/30000 790.0 0.382 0.382 0.382 0.000 0.000 -0.000 3/30000 800.0 0.377 0.377 0.377 0.000 0.000 -0.000 3/30000 810.0 0.372 0.372 0.372 0.000 0.000 -0.000 3/30000 820.0 0.368 0.368 0.368 0.000 0.000 -0.000 3/30000 830.0 0.363 0.363 0.363 0.000 0.000 -0.000 3/30000 840.0 0.359 0.359 0.359 0.000 0.000 -0.000 3/30000 850.0 0.355 0.355 0.355 0.000 0.000 -0.000 3/30000 860.0 0.351 0.351 0.351 0.000 0.000 -0.000 3/30000 870.0 0.346 0.346 0.346 0.000 0.000 -0.000 3/30000 880.0 0.343 0.343 0.343 0.000 0.000 -0.000 3/30000 890.0 0.339 0.339 0.339 0.000 0.000 -0.000 3/30000 900.0 0.335 0.335 0.335 0.000 0.000 -0.000 3/30000 910.0 0.331 0.331 0.331 0.000 0.000 -0.000 3/30000 920.0 0.328 0.328 0.328 0.000 0.000 -0.000 3/30000 930.0 0.324 0.324 0.324 0.000 0.000 -0.000 3/30000 940.0 0.321 0.321 0.321 0.000 0.000 -0.000 3/30000 950.0 0.317 0.317 0.317 0.000 0.000 -0.000 3/30000 960.0 0.314 0.314 0.314 0.000 0.000 -0.000 3/30000 970.0 0.311 0.311 0.311 0.000 0.000 -0.000 3/30000 980.0 0.308 0.308 0.308 0.000 0.000 -0.000 3/30000 990.0 0.304 0.304 0.304 0.000 0.000 -0.000 3/30000 1000.0 0.301 0.301 0.301 0.000 0.000 -0.000 3/30000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:20:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|