----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:26:19]------------------------- 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 4.048627455000001 4.048627455000001 b 4.048627455000001 0.000000000000000 4.048627455000001 c 4.048627455000001 4.048627455000001 0.000000000000000 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 *2 O 0.26614124072343 0.73385875927657 0.73385875927657 15.999 3 O 0.26614124072343 0.73385875927657 0.26614124072343 15.999 4 O 0.73385875927657 0.26614124072343 0.26614124072343 15.999 5 O 0.73385875927657 0.26614124072343 0.73385875927657 15.999 6 O 0.73385875927657 0.73385875927657 0.26614124072343 15.999 7 O 0.26614124072343 0.26614124072343 0.73385875927657 15.999 *8 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 9 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 *10 Re 0.50000000000000 0.50000000000000 0.50000000000000 186.207 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.097254910000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.097254910000002 0.000000000000000 c 0.000000000000000 0.000000000000000 8.097254910000002 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 3 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 *5 O 0.73385875927657 0.00000000000000 0.00000000000000 15.999 > 2 6 O 0.50000000000000 0.76614124072343 0.00000000000000 15.999 > 3 7 O 0.26614124072343 0.00000000000000 0.00000000000000 15.999 > 4 8 O 0.50000000000000 0.23385875927657 0.00000000000000 15.999 > 5 9 O 0.00000000000000 0.00000000000000 0.73385875927657 15.999 > 6 10 O 0.50000000000000 0.00000000000000 0.76614124072343 15.999 > 7 11 O 0.73385875927657 0.50000000000000 0.50000000000000 15.999 > 2 12 O 0.50000000000000 0.26614124072343 0.50000000000000 15.999 > 3 13 O 0.26614124072343 0.50000000000000 0.50000000000000 15.999 > 4 14 O 0.50000000000000 0.73385875927657 0.50000000000000 15.999 > 5 15 O 0.00000000000000 0.50000000000000 0.23385875927657 15.999 > 6 16 O 0.50000000000000 0.50000000000000 0.26614124072343 15.999 > 7 17 O 0.23385875927657 0.00000000000000 0.50000000000000 15.999 > 2 18 O 0.00000000000000 0.76614124072343 0.50000000000000 15.999 > 3 19 O 0.76614124072343 0.00000000000000 0.50000000000000 15.999 > 4 20 O 0.00000000000000 0.23385875927657 0.50000000000000 15.999 > 5 21 O 0.50000000000000 0.00000000000000 0.23385875927657 15.999 > 6 22 O 0.00000000000000 0.00000000000000 0.26614124072343 15.999 > 7 23 O 0.23385875927657 0.50000000000000 0.00000000000000 15.999 > 2 24 O 0.00000000000000 0.26614124072343 0.00000000000000 15.999 > 3 25 O 0.76614124072343 0.50000000000000 0.00000000000000 15.999 > 4 26 O 0.00000000000000 0.73385875927657 0.00000000000000 15.999 > 5 27 O 0.50000000000000 0.50000000000000 0.73385875927657 15.999 > 6 28 O 0.00000000000000 0.50000000000000 0.76614124072343 15.999 > 7 *29 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 8 30 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 9 31 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 8 32 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 9 33 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 8 34 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 9 35 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 8 36 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 9 *37 Re 0.50000000000000 0.00000000000000 0.00000000000000 186.207 > 10 38 Re 0.50000000000000 0.50000000000000 0.50000000000000 186.207 > 10 39 Re 0.00000000000000 0.00000000000000 0.50000000000000 186.207 > 10 40 Re 0.00000000000000 0.50000000000000 0.00000000000000 186.207 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.097254910000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.097254910000002 0.000000000000000 c 0.000000000000000 0.000000000000000 8.097254910000002 Atomic positions (fractional): *1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 3 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 *5 O 0.73385875927657 0.00000000000000 0.00000000000000 15.999 > 2 6 O 0.50000000000000 0.76614124072343 0.00000000000000 15.999 > 3 7 O 0.26614124072343 0.00000000000000 0.00000000000000 15.999 > 4 8 O 0.50000000000000 0.23385875927657 0.00000000000000 15.999 > 5 9 O 0.00000000000000 0.00000000000000 0.73385875927657 15.999 > 6 10 O 0.50000000000000 0.00000000000000 0.76614124072343 15.999 > 7 11 O 0.73385875927657 0.50000000000000 0.50000000000000 15.999 > 2 12 O 0.50000000000000 0.26614124072343 0.50000000000000 15.999 > 3 13 O 0.26614124072343 0.50000000000000 0.50000000000000 15.999 > 4 14 O 0.50000000000000 0.73385875927657 0.50000000000000 15.999 > 5 15 O 0.00000000000000 0.50000000000000 0.23385875927657 15.999 > 6 16 O 0.50000000000000 0.50000000000000 0.26614124072343 15.999 > 7 17 O 0.23385875927657 0.00000000000000 0.50000000000000 15.999 > 2 18 O 0.00000000000000 0.76614124072343 0.50000000000000 15.999 > 3 19 O 0.76614124072343 0.00000000000000 0.50000000000000 15.999 > 4 20 O 0.00000000000000 0.23385875927657 0.50000000000000 15.999 > 5 21 O 0.50000000000000 0.00000000000000 0.23385875927657 15.999 > 6 22 O 0.00000000000000 0.00000000000000 0.26614124072343 15.999 > 7 23 O 0.23385875927657 0.50000000000000 0.00000000000000 15.999 > 2 24 O 0.00000000000000 0.26614124072343 0.00000000000000 15.999 > 3 25 O 0.76614124072343 0.50000000000000 0.00000000000000 15.999 > 4 26 O 0.00000000000000 0.73385875927657 0.00000000000000 15.999 > 5 27 O 0.50000000000000 0.50000000000000 0.73385875927657 15.999 > 6 28 O 0.00000000000000 0.50000000000000 0.76614124072343 15.999 > 7 *29 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 8 30 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 9 31 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 8 32 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 9 33 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 8 34 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 9 35 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 8 36 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 9 *37 Re 0.50000000000000 0.00000000000000 0.00000000000000 186.207 > 10 38 Re 0.50000000000000 0.50000000000000 0.50000000000000 186.207 > 10 39 Re 0.00000000000000 0.00000000000000 0.50000000000000 186.207 > 10 40 Re 0.00000000000000 0.50000000000000 0.00000000000000 186.207 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8282513 0.0000000 0.0000000 0.0000000 4.8282513 0.0000000 0.0000000 0.0000000 4.8282513 -------------------------- Born effective charges -------------------------- 1 Li 1.6229379 0.0000000 0.0000000 0.0000000 1.6229379 0.0000000 0.0000000 0.0000000 1.6229379 2 O -3.4150622 0.0000000 0.0000000 0.0000000 -1.8010481 0.0000000 0.0000000 0.0000000 -1.8010481 3 O -1.8010481 0.0000000 0.0000000 0.0000000 -3.4150622 0.0000000 0.0000000 0.0000000 -1.8010481 4 O -3.4150622 0.0000000 0.0000000 0.0000000 -1.8010481 0.0000000 0.0000000 0.0000000 -1.8010481 5 O -1.8010481 0.0000000 0.0000000 0.0000000 -3.4150622 0.0000000 0.0000000 0.0000000 -1.8010481 6 O -1.8010481 0.0000000 0.0000000 0.0000000 -1.8010481 0.0000000 0.0000000 0.0000000 -3.4150622 7 O -1.8010481 0.0000000 0.0000000 0.0000000 -1.8010481 0.0000000 0.0000000 0.0000000 -3.4150622 8 Ba 2.8867607 0.0000000 0.0000000 0.0000000 2.8867607 0.0000000 0.0000000 0.0000000 2.8867607 9 Ba 2.8867607 0.0000000 0.0000000 0.0000000 2.8867607 0.0000000 0.0000000 0.0000000 2.8867607 10 Re 6.6378574 0.0000000 0.0000000 0.0000000 6.6378574 0.0000000 0.0000000 0.0000000 6.6378574 ---------------------------------------------------------------------------- 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 2026-01-07 21:26:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:26:21]------------------------- 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 4.048627455000001 4.048627455000001 b 4.048627455000001 0.000000000000000 4.048627455000001 c 4.048627455000001 4.048627455000001 0.000000000000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 O 0.26614124072343 0.73385875927657 0.73385875927657 15.999 3 O 0.26614124072343 0.73385875927657 0.26614124072343 15.999 4 O 0.73385875927657 0.26614124072343 0.26614124072343 15.999 5 O 0.73385875927657 0.26614124072343 0.73385875927657 15.999 6 O 0.73385875927657 0.73385875927657 0.26614124072343 15.999 7 O 0.26614124072343 0.26614124072343 0.73385875927657 15.999 8 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 9 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 10 Re 0.50000000000000 0.50000000000000 0.50000000000000 186.207 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.097254910000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.097254910000002 0.000000000000000 c 0.000000000000000 0.000000000000000 8.097254910000002 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 3 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 O 0.73385875927657 0.00000000000000 0.00000000000000 15.999 > 5 6 O 0.50000000000000 0.76614124072343 0.00000000000000 15.999 > 6 7 O 0.26614124072343 0.00000000000000 0.00000000000000 15.999 > 7 8 O 0.50000000000000 0.23385875927657 0.00000000000000 15.999 > 8 9 O 0.00000000000000 0.00000000000000 0.73385875927657 15.999 > 9 10 O 0.50000000000000 0.00000000000000 0.76614124072343 15.999 > 10 11 O 0.73385875927657 0.50000000000000 0.50000000000000 15.999 > 5 12 O 0.50000000000000 0.26614124072343 0.50000000000000 15.999 > 6 13 O 0.26614124072343 0.50000000000000 0.50000000000000 15.999 > 7 14 O 0.50000000000000 0.73385875927657 0.50000000000000 15.999 > 8 15 O 0.00000000000000 0.50000000000000 0.23385875927657 15.999 > 9 16 O 0.50000000000000 0.50000000000000 0.26614124072343 15.999 > 10 17 O 0.23385875927657 0.00000000000000 0.50000000000000 15.999 > 5 18 O 0.00000000000000 0.76614124072343 0.50000000000000 15.999 > 6 19 O 0.76614124072343 0.00000000000000 0.50000000000000 15.999 > 7 20 O 0.00000000000000 0.23385875927657 0.50000000000000 15.999 > 8 21 O 0.50000000000000 0.00000000000000 0.23385875927657 15.999 > 9 22 O 0.00000000000000 0.00000000000000 0.26614124072343 15.999 > 10 23 O 0.23385875927657 0.50000000000000 0.00000000000000 15.999 > 5 24 O 0.00000000000000 0.26614124072343 0.00000000000000 15.999 > 6 25 O 0.76614124072343 0.50000000000000 0.00000000000000 15.999 > 7 26 O 0.00000000000000 0.73385875927657 0.00000000000000 15.999 > 8 27 O 0.50000000000000 0.50000000000000 0.73385875927657 15.999 > 9 28 O 0.00000000000000 0.50000000000000 0.76614124072343 15.999 > 10 29 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 29 30 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 30 31 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 29 32 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 30 33 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 29 34 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 30 35 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 29 36 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 30 37 Re 0.50000000000000 0.00000000000000 0.00000000000000 186.207 > 37 38 Re 0.50000000000000 0.50000000000000 0.50000000000000 186.207 > 37 39 Re 0.00000000000000 0.00000000000000 0.50000000000000 186.207 > 37 40 Re 0.00000000000000 0.50000000000000 0.00000000000000 186.207 > 37 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8282513 0.0000000 0.0000000 0.0000000 4.8282513 0.0000000 0.0000000 0.0000000 4.8282513 -------------------------- Born effective charges -------------------------- 1 Li 1.6229379 0.0000000 0.0000000 0.0000000 1.6229379 0.0000000 0.0000000 0.0000000 1.6229379 2 O -3.4150622 0.0000000 0.0000000 0.0000000 -1.8010481 0.0000000 0.0000000 0.0000000 -1.8010481 3 O -1.8010481 0.0000000 0.0000000 0.0000000 -3.4150622 0.0000000 0.0000000 0.0000000 -1.8010481 4 O -3.4150622 0.0000000 0.0000000 0.0000000 -1.8010481 0.0000000 0.0000000 0.0000000 -1.8010481 5 O -1.8010481 0.0000000 0.0000000 0.0000000 -3.4150622 0.0000000 0.0000000 0.0000000 -1.8010481 6 O -1.8010481 0.0000000 0.0000000 0.0000000 -1.8010481 0.0000000 0.0000000 0.0000000 -3.4150622 7 O -1.8010481 0.0000000 0.0000000 0.0000000 -1.8010481 0.0000000 0.0000000 0.0000000 -3.4150622 8 Ba 2.8867607 0.0000000 0.0000000 0.0000000 2.8867607 0.0000000 0.0000000 0.0000000 2.8867607 9 Ba 2.8867607 0.0000000 0.0000000 0.0000000 2.8867607 0.0000000 0.0000000 0.0000000 2.8867607 10 Re 6.6378574 0.0000000 0.0000000 0.0000000 6.6378574 0.0000000 0.0000000 0.0000000 6.6378574 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 37, 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: 0.00000024 (zzz) 0.00000024 (zzz) 0.00000024 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:26:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:26:23]------------------------- 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 4.048627455000001 4.048627455000001 b 4.048627455000001 0.000000000000000 4.048627455000001 c 4.048627455000001 4.048627455000001 0.000000000000000 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 2 O 0.26614124072343 0.73385875927657 0.73385875927657 15.999 3 O 0.26614124072343 0.73385875927657 0.26614124072343 15.999 4 O 0.73385875927657 0.26614124072343 0.26614124072343 15.999 5 O 0.73385875927657 0.26614124072343 0.73385875927657 15.999 6 O 0.73385875927657 0.73385875927657 0.26614124072343 15.999 7 O 0.26614124072343 0.26614124072343 0.73385875927657 15.999 8 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 9 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 10 Re 0.50000000000000 0.50000000000000 0.50000000000000 186.207 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.097254910000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.097254910000002 0.000000000000000 c 0.000000000000000 0.000000000000000 8.097254910000002 Atomic positions (fractional): 1 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.50000000000000 0.50000000000000 6.941 > 1 3 Li 0.50000000000000 0.00000000000000 0.50000000000000 6.941 > 1 4 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 5 O 0.73385875927657 0.00000000000000 0.00000000000000 15.999 > 5 6 O 0.50000000000000 0.76614124072343 0.00000000000000 15.999 > 6 7 O 0.26614124072343 0.00000000000000 0.00000000000000 15.999 > 7 8 O 0.50000000000000 0.23385875927657 0.00000000000000 15.999 > 8 9 O 0.00000000000000 0.00000000000000 0.73385875927657 15.999 > 9 10 O 0.50000000000000 0.00000000000000 0.76614124072343 15.999 > 10 11 O 0.73385875927657 0.50000000000000 0.50000000000000 15.999 > 5 12 O 0.50000000000000 0.26614124072343 0.50000000000000 15.999 > 6 13 O 0.26614124072343 0.50000000000000 0.50000000000000 15.999 > 7 14 O 0.50000000000000 0.73385875927657 0.50000000000000 15.999 > 8 15 O 0.00000000000000 0.50000000000000 0.23385875927657 15.999 > 9 16 O 0.50000000000000 0.50000000000000 0.26614124072343 15.999 > 10 17 O 0.23385875927657 0.00000000000000 0.50000000000000 15.999 > 5 18 O 0.00000000000000 0.76614124072343 0.50000000000000 15.999 > 6 19 O 0.76614124072343 0.00000000000000 0.50000000000000 15.999 > 7 20 O 0.00000000000000 0.23385875927657 0.50000000000000 15.999 > 8 21 O 0.50000000000000 0.00000000000000 0.23385875927657 15.999 > 9 22 O 0.00000000000000 0.00000000000000 0.26614124072343 15.999 > 10 23 O 0.23385875927657 0.50000000000000 0.00000000000000 15.999 > 5 24 O 0.00000000000000 0.26614124072343 0.00000000000000 15.999 > 6 25 O 0.76614124072343 0.50000000000000 0.00000000000000 15.999 > 7 26 O 0.00000000000000 0.73385875927657 0.00000000000000 15.999 > 8 27 O 0.50000000000000 0.50000000000000 0.73385875927657 15.999 > 9 28 O 0.00000000000000 0.50000000000000 0.76614124072343 15.999 > 10 29 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 29 30 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 30 31 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 29 32 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 30 33 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 29 34 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 30 35 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 29 36 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 30 37 Re 0.50000000000000 0.00000000000000 0.00000000000000 186.207 > 37 38 Re 0.50000000000000 0.50000000000000 0.50000000000000 186.207 > 37 39 Re 0.00000000000000 0.00000000000000 0.50000000000000 186.207 > 37 40 Re 0.00000000000000 0.50000000000000 0.00000000000000 186.207 > 37 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.8282513 0.0000000 0.0000000 0.0000000 4.8282513 0.0000000 0.0000000 0.0000000 4.8282513 -------------------------- Born effective charges -------------------------- 1 Li 1.6229379 0.0000000 0.0000000 0.0000000 1.6229379 0.0000000 0.0000000 0.0000000 1.6229379 2 O -3.4150622 0.0000000 0.0000000 0.0000000 -1.8010481 0.0000000 0.0000000 0.0000000 -1.8010481 3 O -1.8010481 0.0000000 0.0000000 0.0000000 -3.4150622 0.0000000 0.0000000 0.0000000 -1.8010481 4 O -3.4150622 0.0000000 0.0000000 0.0000000 -1.8010481 0.0000000 0.0000000 0.0000000 -1.8010481 5 O -1.8010481 0.0000000 0.0000000 0.0000000 -3.4150622 0.0000000 0.0000000 0.0000000 -1.8010481 6 O -1.8010481 0.0000000 0.0000000 0.0000000 -1.8010481 0.0000000 0.0000000 0.0000000 -3.4150622 7 O -1.8010481 0.0000000 0.0000000 0.0000000 -1.8010481 0.0000000 0.0000000 0.0000000 -3.4150622 8 Ba 2.8867607 0.0000000 0.0000000 0.0000000 2.8867607 0.0000000 0.0000000 0.0000000 2.8867607 9 Ba 2.8867607 0.0000000 0.0000000 0.0000000 2.8867607 0.0000000 0.0000000 0.0000000 2.8867607 10 Re 6.6378574 0.0000000 0.0000000 0.0000000 6.6378574 0.0000000 0.0000000 0.0000000 6.6378574 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000024 (zzz) 0.00000024 (zzz) 0.00000024 (zzz) 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 ... [ 11 11 11 ] 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: 0.81, Number of G-points: 307, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.373 ( 0.000 0.000 0.000) 0.000 3.373 ( 0.000 0.000 0.000) 0.000 3.373 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 0.000 0.000) 0.000 6.757 ( 0.000 0.000 0.000) 0.000 6.757 ( 0.000 0.000 0.000) 0.000 6.757 ( 0.000 0.000 0.000) 0.000 7.967 ( 0.000 0.000 0.000) 0.000 7.967 ( 0.000 0.000 0.000) 0.000 7.967 ( 0.000 0.000 0.000) 0.000 9.699 ( 0.000 0.000 0.000) 0.000 9.699 ( 0.000 0.000 0.000) 0.000 9.699 ( 0.000 0.000 0.000) 0.000 13.110 ( 0.000 0.000 0.000) 0.000 13.110 ( 0.000 0.000 0.000) 0.000 13.110 ( 0.000 0.000 0.000) 0.000 17.446 ( 0.000 0.000 0.000) 0.000 17.446 ( 0.000 0.000 0.000) 0.000 18.965 ( 0.000 0.000 0.000) 0.000 18.965 ( 0.000 0.000 0.000) 0.000 18.965 ( 0.000 0.000 0.000) 0.000 23.824 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( -16.800 16.800 16.800) 29.099 0.585 ( -16.800 16.800 16.800) 29.099 0.871 ( -25.305 25.305 25.305) 43.830 3.304 ( -7.555 7.555 7.555) 13.085 3.304 ( -7.555 7.555 7.555) 13.085 3.309 ( 3.696 -3.696 -3.696) 6.401 3.327 ( -10.505 10.505 10.505) 18.195 3.345 ( -0.021 0.021 0.021) 0.037 3.345 ( -0.021 0.021 0.021) 0.037 3.637 ( -2.197 2.197 2.197) 3.805 3.637 ( -2.197 2.197 2.197) 3.805 4.463 ( 1.920 -1.920 -1.920) 3.326 6.772 ( -0.850 0.850 0.850) 1.473 6.849 ( -5.261 5.261 5.261) 9.113 6.849 ( -5.261 5.261 5.261) 9.113 7.943 ( 1.303 -1.303 -1.303) 2.257 7.943 ( 1.303 -1.303 -1.303) 2.257 9.156 ( 0.434 -0.434 -0.434) 0.751 9.712 ( -0.847 0.847 0.847) 1.466 9.712 ( -0.847 0.847 0.847) 1.466 12.967 ( 6.171 -6.171 -6.171) 10.688 13.098 ( 0.748 -0.748 -0.748) 1.295 13.098 ( 0.748 -0.748 -0.748) 1.295 13.638 ( -7.372 7.372 7.372) 12.768 17.497 ( -2.928 2.928 2.928) 5.071 17.497 ( -2.928 2.928 2.928) 5.071 18.934 ( 1.841 -1.841 -1.841) 3.188 18.934 ( 1.841 -1.841 -1.841) 3.188 21.271 ( -0.762 0.762 0.762) 1.320 23.806 ( 1.110 -1.110 -1.110) 1.922 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( -14.369 14.369 14.369) 24.887 1.114 ( -14.369 14.369 14.369) 24.887 1.685 ( -22.768 22.768 22.768) 39.435 3.142 ( 5.813 -5.813 -5.813) 10.069 3.253 ( 3.009 -3.009 -3.009) 5.212 3.253 ( 3.009 -3.009 -3.009) 5.212 3.703 ( -8.974 8.974 8.974) 15.543 3.703 ( -8.974 8.974 8.974) 15.543 3.757 ( -8.639 8.639 8.639) 14.964 3.757 ( -8.639 8.639 8.639) 14.964 3.791 ( -16.098 16.098 16.098) 27.883 4.367 ( 3.708 -3.708 -3.708) 6.423 6.807 ( -1.095 1.095 1.095) 1.897 7.084 ( -8.127 8.127 8.127) 14.076 7.084 ( -8.127 8.127 8.127) 14.076 7.890 ( 1.625 -1.625 -1.625) 2.815 7.890 ( 1.625 -1.625 -1.625) 2.815 9.128 ( 1.268 -1.268 -1.268) 2.196 9.762 ( -2.191 2.191 2.191) 3.795 9.762 ( -2.191 2.191 2.191) 3.795 12.768 ( 5.344 -5.344 -5.344) 9.256 13.056 ( 1.845 -1.845 -1.845) 3.196 13.056 ( 1.845 -1.845 -1.845) 3.196 13.897 ( -7.622 7.622 7.622) 13.202 17.634 ( -5.062 5.062 5.062) 8.768 17.634 ( -5.062 5.062 5.062) 8.768 18.845 ( 3.338 -3.338 -3.338) 5.782 18.845 ( 3.338 -3.338 -3.338) 5.782 21.310 ( -1.555 1.555 1.555) 2.693 23.751 ( 2.131 -2.131 -2.131) 3.691 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( -10.960 10.960 10.960) 18.983 1.542 ( -10.960 10.960 10.960) 18.983 2.383 ( -18.233 18.233 18.233) 31.581 2.944 ( 5.555 -5.555 -5.555) 9.621 3.141 ( 3.519 -3.519 -3.519) 6.096 3.141 ( 3.519 -3.519 -3.519) 6.096 3.853 ( -3.818 3.818 3.818) 6.613 3.853 ( -3.818 3.818 3.818) 6.613 4.213 ( -13.614 13.614 13.614) 23.580 4.213 ( -13.614 13.614 13.614) 23.580 4.222 ( 4.737 -4.737 -4.737) 8.205 4.350 ( -16.288 16.288 16.288) 28.211 6.837 ( -0.537 0.537 0.537) 0.930 7.357 ( -7.552 7.552 7.552) 13.080 7.357 ( -7.552 7.552 7.552) 13.080 7.845 ( 0.969 -0.969 -0.969) 1.679 7.845 ( 0.969 -0.969 -0.969) 1.679 9.069 ( 2.178 -2.178 -2.178) 3.772 9.865 ( -3.963 3.963 3.963) 6.863 9.865 ( -3.963 3.963 3.963) 6.863 12.618 ( 3.488 -3.488 -3.488) 6.041 12.973 ( 3.014 -3.014 -3.014) 5.220 12.973 ( 3.014 -3.014 -3.014) 5.220 14.135 ( -6.332 6.332 6.332) 10.967 17.824 ( -5.999 5.999 5.999) 10.390 17.824 ( -5.999 5.999 5.999) 10.390 18.715 ( 4.273 -4.273 -4.273) 7.401 18.715 ( 4.273 -4.273 -4.273) 7.401 21.373 ( -2.150 2.150 2.150) 3.725 23.666 ( 2.763 -2.763 -2.763) 4.785 ======================= Grid point 4 (5/56) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( -7.167 7.167 7.167) 12.413 1.848 ( -7.167 7.167 7.167) 12.413 2.754 ( 2.179 -2.179 -2.179) 3.773 2.927 ( -10.424 10.424 10.424) 18.055 3.025 ( 3.180 -3.180 -3.180) 5.509 3.025 ( 3.180 -3.180 -3.180) 5.509 3.970 ( -2.949 2.949 2.949) 5.108 3.970 ( -2.949 2.949 2.949) 5.108 4.067 ( 4.136 -4.136 -4.136) 7.163 4.610 ( -9.510 9.510 9.510) 16.472 4.610 ( -9.510 9.510 9.510) 16.472 4.841 ( -12.205 12.205 12.205) 21.140 6.840 ( 0.319 -0.319 -0.319) 0.552 7.570 ( -4.989 4.989 4.989) 8.641 7.570 ( -4.989 4.989 4.989) 8.641 7.822 ( 0.532 -0.532 -0.532) 0.921 7.822 ( 0.532 -0.532 -0.532) 0.921 8.991 ( 2.253 -2.253 -2.253) 3.903 10.017 ( -4.635 4.635 4.635) 8.028 10.017 ( -4.635 4.635 4.635) 8.028 12.531 ( 1.755 -1.755 -1.755) 3.040 12.863 ( 3.250 -3.250 -3.250) 5.629 12.863 ( 3.250 -3.250 -3.250) 5.629 14.314 ( -4.173 4.173 4.173) 7.228 18.026 ( -5.881 5.881 5.881) 10.186 18.026 ( -5.881 5.881 5.881) 10.186 18.563 ( 4.668 -4.668 -4.668) 8.085 18.563 ( 4.668 -4.668 -4.668) 8.085 21.447 ( -2.043 2.043 2.043) 3.538 23.575 ( 2.500 -2.500 -2.500) 4.329 ======================= Grid point 5 (6/56) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.017 ( -2.653 2.653 2.653) 4.595 2.017 ( -2.653 2.653 2.653) 4.595 2.679 ( 1.231 -1.231 -1.231) 2.133 2.943 ( 1.425 -1.425 -1.425) 2.468 2.943 ( 1.425 -1.425 -1.425) 2.468 3.192 ( -4.133 4.133 4.133) 7.159 3.965 ( 1.627 -1.627 -1.627) 2.817 4.040 ( -1.112 1.112 1.112) 1.926 4.040 ( -1.112 1.112 1.112) 1.926 4.831 ( -3.379 3.379 3.379) 5.852 4.831 ( -3.379 3.379 3.379) 5.852 5.133 ( -4.638 4.638 4.638) 8.034 6.825 ( 0.380 -0.380 -0.380) 0.659 7.696 ( -2.464 2.464 2.464) 4.268 7.696 ( -2.464 2.464 2.464) 4.268 7.797 ( 0.958 -0.958 -0.958) 1.660 7.797 ( 0.958 -0.958 -0.958) 1.660 8.933 ( 0.978 -0.978 -0.978) 1.694 10.141 ( -2.198 2.198 2.198) 3.807 10.141 ( -2.198 2.198 2.198) 3.807 12.494 ( 0.504 -0.504 -0.504) 0.873 12.777 ( 1.498 -1.498 -1.498) 2.595 12.777 ( 1.498 -1.498 -1.498) 2.595 14.410 ( -1.457 1.457 1.457) 2.523 18.212 ( -4.904 4.904 4.904) 8.493 18.212 ( -4.904 4.904 4.904) 8.493 18.406 ( 4.475 -4.475 -4.475) 7.750 18.406 ( 4.475 -4.475 -4.475) 7.750 21.498 ( -0.871 0.871 0.871) 1.508 23.512 ( 1.038 -1.038 -1.038) 1.799 ======================= Grid point 12 (7/56) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 0.000 -0.000 28.191) 28.191 0.653 ( 0.000 -0.000 28.191) 28.191 1.035 ( 0.000 -0.000 44.861) 44.861 3.222 ( 0.000 -0.000 6.907) 6.907 3.294 ( -0.000 0.000 -5.819) 5.819 3.294 ( -0.000 0.000 -5.819) 5.819 3.317 ( -0.000 0.000 -4.891) 4.891 3.447 ( 0.000 -0.000 24.684) 24.684 3.447 ( 0.000 -0.000 24.684) 24.684 3.637 ( 0.000 -0.000 3.071) 3.071 3.637 ( 0.000 -0.000 3.071) 3.071 4.518 ( 0.000 -0.000 1.817) 1.817 6.829 ( 0.000 -0.000 5.982) 5.982 6.829 ( 0.000 -0.000 5.982) 5.982 6.878 ( 0.000 -0.000 10.343) 10.343 7.936 ( -0.000 0.000 -2.556) 2.556 7.936 ( -0.000 0.000 -2.556) 2.556 9.032 ( -0.000 0.000 -11.436) 11.436 9.770 ( 0.000 -0.000 6.330) 6.330 9.770 ( 0.000 -0.000 6.330) 6.330 13.089 ( -0.000 0.000 -1.992) 1.992 13.089 ( -0.000 0.000 -1.992) 1.992 13.177 ( 0.000 -0.000 5.784) 5.784 13.421 ( -0.000 0.000 -4.535) 4.535 17.458 ( 0.000 -0.000 1.003) 1.003 17.572 ( 0.000 -0.000 11.020) 11.020 18.948 ( -0.000 0.000 -1.548) 1.548 18.948 ( -0.000 0.000 -1.548) 1.548 21.249 ( -0.000 0.000 -0.872) 0.872 23.800 ( -0.000 0.000 -2.166) 2.166 ======================= Grid point 13 (8/56) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( -8.088 8.088 22.901) 25.598 1.072 ( -8.601 8.601 22.877) 25.910 1.644 ( -10.472 10.472 37.712) 40.516 3.161 ( 3.552 -3.552 -8.251) 9.660 3.207 ( 0.670 -0.670 -7.569) 7.628 3.275 ( -0.231 0.231 -5.641) 5.651 3.458 ( -12.075 12.075 8.549) 19.097 3.688 ( -2.187 2.187 3.517) 4.683 3.690 ( -2.541 2.541 4.141) 5.483 3.837 ( -4.789 4.789 29.450) 30.219 3.850 ( -5.933 5.933 30.541) 31.673 4.472 ( 5.259 -5.259 2.045) 7.713 6.866 ( 2.062 -2.062 6.692) 7.300 6.970 ( -5.533 5.533 6.803) 10.369 7.094 ( -5.382 5.382 13.741) 15.708 7.891 ( 1.012 -1.012 -2.917) 3.249 7.895 ( 0.658 -0.658 -2.606) 2.767 8.952 ( -5.707 5.707 -16.087) 17.998 9.818 ( 2.838 -2.838 9.824) 10.613 9.856 ( 0.221 -0.221 9.546) 9.551 12.838 ( 10.116 -10.116 -4.945) 15.136 13.049 ( 0.922 -0.922 -3.390) 3.632 13.212 ( 4.146 -4.146 7.699) 9.677 13.644 ( -15.594 15.594 -4.171) 22.445 17.517 ( -3.962 3.962 1.251) 5.741 17.734 ( -0.935 0.935 15.366) 15.423 18.878 ( 3.708 -3.708 -2.318) 5.734 18.902 ( 2.172 -2.172 -2.060) 3.699 21.263 ( -2.174 2.174 -1.497) 3.419 23.758 ( 1.100 -1.100 -3.096) 3.465 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( -8.567 8.567 16.796) 20.710 1.487 ( -7.897 7.897 17.025) 20.361 2.284 ( -12.650 12.650 27.965) 33.198 2.974 ( 4.334 -4.334 -8.167) 10.211 3.099 ( 0.967 -0.967 -8.082) 8.196 3.197 ( 1.830 -1.830 -4.703) 5.367 3.787 ( -3.948 3.948 2.542) 6.134 3.801 ( -4.074 4.074 2.207) 6.170 3.901 ( -17.110 17.110 8.662) 25.701 4.266 ( -1.698 1.698 17.899) 18.059 4.360 ( -7.966 7.966 29.930) 31.979 4.378 ( 3.448 -3.448 12.600) 13.511 6.888 ( 2.080 -2.080 5.243) 6.012 7.192 ( -7.990 7.990 3.963) 11.975 7.380 ( -5.418 5.418 13.703) 15.700 7.837 ( 1.034 -1.034 -2.100) 2.559 7.861 ( 0.400 -0.400 -1.143) 1.276 8.913 ( -6.912 6.912 -16.012) 18.760 9.884 ( 2.063 -2.063 12.189) 12.533 9.976 ( 0.034 -0.034 12.225) 12.225 12.596 ( 5.019 -5.019 -8.007) 10.700 12.969 ( 1.946 -1.946 -5.042) 5.745 13.176 ( 6.839 -6.839 8.275) 12.729 13.929 ( -13.109 13.109 -3.231) 18.819 17.653 ( -6.796 6.796 0.966) 9.659 17.945 ( -0.983 0.983 17.699) 17.754 18.746 ( 5.022 -5.022 -3.212) 7.794 18.810 ( 3.866 -3.866 -1.970) 5.812 21.307 ( -3.469 3.469 -2.028) 5.309 23.684 ( 1.981 -1.981 -3.669) 4.616 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( -5.691 5.691 11.479) 14.019 1.802 ( -6.392 6.392 11.246) 14.429 2.742 ( -2.397 2.397 2.146) 4.012 2.865 ( -4.344 4.344 8.894) 10.809 2.991 ( 0.828 -0.828 -7.144) 7.239 3.101 ( 2.782 -2.782 -2.091) 4.455 3.905 ( -4.016 4.016 2.176) 6.082 3.906 ( -3.671 3.671 -0.036) 5.192 4.180 ( 6.373 -6.373 0.680) 9.038 4.372 ( -15.926 15.926 6.883) 23.552 4.712 ( -2.366 2.366 24.294) 24.523 4.833 ( -6.392 6.392 23.796) 25.456 6.886 ( 2.265 -2.265 3.125) 4.475 7.389 ( -7.959 7.959 -1.246) 11.324 7.614 ( -3.052 3.052 10.279) 11.148 7.804 ( 0.585 -0.585 -0.530) 0.982 7.845 ( 0.251 -0.251 -1.051) 1.109 8.907 ( -5.472 5.472 -9.863) 12.536 10.006 ( -0.084 0.084 13.375) 13.375 10.117 ( 0.119 -0.119 12.223) 12.225 12.426 ( 0.877 -0.877 -10.798) 10.869 12.858 ( 2.201 -2.201 -5.558) 6.371 13.100 ( 8.299 -8.299 9.037) 14.813 14.151 ( -10.042 10.042 -3.897) 14.726 17.831 ( -8.190 8.190 0.212) 11.585 18.161 ( -0.295 0.295 17.543) 17.548 18.589 ( 5.557 -5.557 -3.214) 8.491 18.690 ( 5.060 -5.060 -1.247) 7.264 21.368 ( -4.243 4.243 -2.951) 6.687 23.594 ( 2.197 -2.197 -3.453) 4.645 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( -2.894 2.894 6.366) 7.568 2.003 ( -2.859 2.859 5.488) 6.817 2.670 ( 1.026 -1.026 -4.056) 4.308 2.916 ( -0.216 0.216 -4.264) 4.275 2.984 ( 1.658 -1.658 -1.864) 2.996 3.178 ( -3.362 3.362 9.732) 10.832 3.948 ( -1.035 1.035 -1.851) 2.360 4.004 ( -2.768 2.768 1.248) 4.108 4.084 ( 2.945 -2.945 1.610) 4.465 4.732 ( -9.548 9.548 4.988) 14.395 4.945 ( 2.173 -2.173 15.903) 16.197 5.146 ( -2.023 2.023 13.794) 14.088 6.864 ( 2.029 -2.029 1.976) 3.485 7.527 ( -7.392 7.392 -4.560) 11.405 7.729 ( -0.049 0.049 2.605) 2.606 7.805 ( 0.417 -0.417 3.895) 3.940 7.814 ( 0.287 -0.287 -3.587) 3.610 8.929 ( -1.956 1.956 -1.530) 3.161 10.172 ( -0.522 0.522 13.495) 13.515 10.212 ( 1.817 -1.817 7.107) 7.557 12.310 ( -2.791 2.791 -13.596) 14.157 12.769 ( 0.815 -0.815 -3.220) 3.420 13.022 ( 8.218 -8.218 10.891) 15.927 14.286 ( -6.824 6.824 -5.926) 11.325 18.017 ( -8.489 8.489 -0.559) 12.018 18.317 ( 1.669 -1.669 7.293) 7.665 18.456 ( 4.647 -4.647 5.613) 8.643 18.557 ( 5.999 -5.999 -0.271) 8.488 21.422 ( -3.993 3.993 -4.410) 7.165 23.520 ( 1.292 -1.292 -2.151) 2.822 ======================= Grid point 17 (12/56) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( 1.675 -1.675 -0.507) 2.422 2.062 ( 1.452 -1.452 1.564) 2.581 2.639 ( -1.367 1.367 -2.002) 2.783 2.918 ( -2.197 2.197 0.047) 3.108 2.944 ( 0.636 -0.636 0.332) 0.958 3.252 ( 2.601 -2.601 1.468) 3.960 3.945 ( -0.370 0.370 -0.267) 0.588 4.048 ( -0.391 0.391 0.085) 0.559 4.055 ( 0.974 -0.974 -0.071) 1.380 4.891 ( -0.257 0.257 3.052) 3.073 4.962 ( 7.521 -7.521 6.498) 12.464 5.212 ( 4.350 -4.350 2.238) 6.546 6.852 ( 1.051 -1.051 2.462) 2.876 7.619 ( -5.657 5.657 -5.571) 9.749 7.692 ( 2.594 -2.594 -2.435) 4.403 7.762 ( -0.155 0.155 -4.432) 4.437 7.853 ( 0.632 -0.632 4.991) 5.070 8.955 ( 0.447 -0.447 3.004) 3.070 10.174 ( 4.499 -4.499 -1.236) 6.482 10.289 ( 3.713 -3.713 12.112) 13.201 12.255 ( -6.688 6.688 -14.546) 17.351 12.765 ( -1.573 1.573 1.094) 2.479 12.991 ( 6.579 -6.579 13.497) 16.393 14.321 ( -3.644 3.644 -8.830) 10.224 18.195 ( -7.808 7.808 -0.835) 11.074 18.207 ( 5.081 -5.081 -5.224) 8.884 18.415 ( 6.543 -6.543 0.393) 9.262 18.549 ( 1.803 -1.803 15.710) 15.916 21.440 ( -2.635 2.635 -5.852) 6.938 23.498 ( -0.587 0.587 -0.195) 0.853 ======================= Grid point 18 (13/56) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( 5.968 -5.968 -4.324) 9.484 1.964 ( 6.775 -6.775 -2.138) 9.817 2.689 ( -4.113 4.113 -0.164) 5.819 2.952 ( -0.000 0.000 -1.605) 1.605 3.003 ( -3.536 3.536 2.794) 5.728 3.106 ( 8.592 -8.592 -1.504) 12.244 3.928 ( 0.587 -0.587 -4.538) 4.614 4.022 ( 2.268 -2.268 -0.909) 3.334 4.072 ( -1.581 1.581 4.098) 4.668 4.760 ( 12.472 -12.472 -1.928) 17.743 4.803 ( 9.609 -9.609 -0.306) 13.593 5.016 ( 10.694 -10.694 -5.364) 16.046 6.868 ( 0.573 -0.573 3.048) 3.153 7.569 ( 4.514 -4.514 -5.164) 8.211 7.627 ( 0.156 -0.156 -4.770) 4.775 7.747 ( -2.429 2.429 -3.211) 4.702 7.877 ( 1.281 -1.281 3.129) 3.616 8.978 ( 0.208 -0.208 2.531) 2.548 10.009 ( 5.342 -5.342 -6.647) 10.063 10.264 ( 9.010 -9.010 9.472) 15.877 12.289 ( -9.555 9.555 -12.093) 18.135 12.849 ( -2.978 2.978 3.666) 5.583 13.032 ( 4.580 -4.580 15.810) 17.086 14.253 ( -0.792 0.792 -12.087) 12.139 18.022 ( 5.596 -5.596 -5.938) 9.893 18.219 ( 7.187 -7.187 0.090) 10.164 18.400 ( -6.923 6.923 -0.140) 9.792 18.679 ( 1.202 -1.202 13.404) 13.511 21.411 ( -1.000 1.000 -6.211) 6.370 23.540 ( -2.412 2.412 1.295) 3.649 ======================= Grid point 19 (14/56) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( 10.095 -10.095 -5.636) 15.349 1.719 ( 11.643 -11.643 -4.433) 17.052 2.638 ( 16.431 -16.431 -8.713) 24.817 2.838 ( -6.132 6.132 0.117) 8.673 3.080 ( -2.227 2.227 3.037) 4.375 3.123 ( -3.765 3.765 3.303) 6.266 3.833 ( 1.962 -1.962 -6.050) 6.656 3.933 ( 4.304 -4.304 -1.394) 6.245 4.196 ( -3.517 3.517 5.596) 7.487 4.382 ( 15.788 -15.788 -7.075) 23.422 4.462 ( 16.526 -16.526 -6.459) 24.247 4.649 ( 16.448 -16.448 -4.699) 23.730 6.883 ( 1.386 -1.386 3.184) 3.739 7.372 ( 6.407 -6.407 -7.976) 12.071 7.513 ( 6.213 -6.213 -2.827) 9.231 7.780 ( -2.985 2.985 -1.911) 4.633 7.875 ( 1.013 -1.013 1.732) 2.248 9.005 ( -1.614 1.614 -0.432) 2.324 9.827 ( 3.574 -3.574 -6.558) 8.280 10.129 ( 10.522 -10.522 7.181) 16.523 12.403 ( -10.285 10.285 -7.657) 16.438 12.958 ( -2.852 2.852 3.328) 5.229 13.126 ( 3.794 -3.794 16.957) 17.785 14.092 ( 1.435 -1.435 -14.951) 15.088 17.829 ( 5.707 -5.707 -5.638) 9.845 18.028 ( 9.234 -9.234 -0.022) 13.059 18.569 ( -7.486 7.486 0.197) 10.589 18.794 ( 0.314 -0.314 10.057) 10.067 21.356 ( 0.068 -0.068 -5.016) 5.017 23.623 ( -3.234 3.234 1.637) 4.858 ======================= Grid point 20 (15/56) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 16.036 -16.036 -5.063) 23.236 1.352 ( 14.639 -14.639 -4.862) 21.266 2.065 ( 24.444 -24.444 -8.201) 35.529 3.015 ( -7.953 7.953 0.761) 11.273 3.179 ( -3.752 3.752 1.980) 5.663 3.237 ( -3.342 3.342 2.332) 5.270 3.725 ( 2.124 -2.124 -4.253) 5.207 3.809 ( 5.229 -5.229 -1.163) 7.486 3.911 ( 17.149 -17.149 -7.134) 25.280 3.976 ( 18.378 -18.378 -7.427) 27.031 4.187 ( 20.739 -20.739 -2.251) 29.416 4.346 ( -3.620 3.620 4.140) 6.584 6.874 ( 2.607 -2.607 3.286) 4.938 7.119 ( 7.405 -7.405 -8.130) 13.258 7.291 ( 10.687 -10.687 -1.805) 15.222 7.838 ( -3.150 3.150 -0.245) 4.462 7.883 ( -0.498 0.498 0.930) 1.166 9.041 ( -2.934 2.934 -2.131) 4.664 9.716 ( 1.202 -1.202 -3.465) 3.860 9.976 ( 8.822 -8.822 4.667) 13.320 12.575 ( -10.325 10.325 -3.094) 14.926 13.042 ( -1.998 1.998 1.616) 3.254 13.220 ( 4.479 -4.479 15.047) 16.326 13.868 ( 2.998 -2.998 -14.808) 15.403 17.651 ( 5.105 -5.105 -3.774) 8.147 17.818 ( 9.157 -9.157 -0.174) 12.951 18.730 ( -6.424 6.424 0.349) 9.092 18.887 ( -0.518 0.518 5.662) 5.709 21.304 ( 0.508 -0.508 -2.720) 2.813 23.710 ( -3.001 3.001 1.034) 4.368 ======================= Grid point 21 (16/56) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 19.245 -19.245 0.000) 27.216 0.940 ( 18.814 -18.814 0.000) 26.607 1.403 ( 29.191 -29.191 0.000) 41.282 3.187 ( -6.788 6.788 0.000) 9.600 3.279 ( -3.684 3.684 0.000) 5.210 3.317 ( -2.453 2.453 0.000) 3.469 3.500 ( 14.420 -14.420 0.000) 20.392 3.533 ( 15.821 -15.821 0.000) 22.374 3.654 ( 12.998 -12.998 0.000) 18.381 3.656 ( 1.833 -1.833 0.000) 2.593 3.738 ( 11.781 -11.781 0.000) 16.660 4.441 ( -2.489 2.489 0.000) 3.520 6.837 ( 2.915 -2.915 0.000) 4.122 6.903 ( 6.177 -6.177 0.000) 8.735 7.030 ( 10.681 -10.681 0.000) 15.106 7.905 ( -2.588 2.588 0.000) 3.660 7.915 ( -1.624 1.624 0.000) 2.297 9.092 ( -2.803 2.803 0.000) 3.964 9.688 ( -0.122 0.122 0.000) 0.172 9.837 ( 6.054 -6.054 0.000) 8.562 12.791 ( -10.050 10.050 0.000) 14.213 13.085 ( -1.169 1.169 0.000) 1.653 13.219 ( 4.397 -4.397 0.000) 6.218 13.678 ( 4.752 -4.752 0.000) 6.721 17.528 ( 3.651 -3.651 0.000) 5.164 17.627 ( 7.433 -7.433 0.000) 10.512 18.858 ( -4.648 4.648 0.000) 6.574 18.937 ( -0.949 0.949 0.000) 1.342 21.276 ( 0.630 -0.630 0.000) 0.891 23.775 ( -2.163 2.163 0.000) 3.059 ======================= Grid point 24 (17/56) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 0.000 -0.000 23.954) 23.954 1.244 ( 0.000 -0.000 23.954) 23.954 1.990 ( 0.000 -0.000 39.759) 39.759 3.119 ( -0.000 0.000 -9.175) 9.175 3.119 ( -0.000 0.000 -9.175) 9.175 3.161 ( -0.000 0.000 -8.748) 8.748 3.429 ( 0.000 -0.000 10.919) 10.919 3.702 ( 0.000 -0.000 3.343) 3.343 3.702 ( 0.000 -0.000 3.343) 3.343 4.170 ( 0.000 -0.000 36.283) 36.283 4.170 ( 0.000 -0.000 36.283) 36.283 4.563 ( 0.000 -0.000 1.759) 1.759 6.989 ( 0.000 -0.000 7.057) 7.057 6.989 ( 0.000 -0.000 7.057) 7.057 7.191 ( 0.000 -0.000 16.632) 16.632 7.870 ( -0.000 0.000 -2.662) 2.662 7.870 ( -0.000 0.000 -2.662) 2.662 8.665 ( -0.000 0.000 -20.671) 20.671 9.983 ( 0.000 -0.000 12.576) 12.576 9.983 ( 0.000 -0.000 12.576) 12.576 13.016 ( -0.000 0.000 -4.554) 4.554 13.016 ( -0.000 0.000 -4.554) 4.554 13.290 ( -0.000 0.000 -6.663) 6.663 13.356 ( 0.000 -0.000 9.695) 9.695 17.489 ( 0.000 -0.000 1.684) 1.684 17.925 ( 0.000 -0.000 19.925) 19.925 18.898 ( -0.000 0.000 -2.784) 2.784 18.898 ( -0.000 0.000 -2.784) 2.784 21.209 ( -0.000 0.000 -3.020) 3.020 23.731 ( -0.000 0.000 -3.846) 3.846 ======================= Grid point 25 (18/56) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( -3.857 3.857 19.359) 20.113 1.554 ( -4.602 4.602 19.399) 20.462 2.453 ( -3.506 3.506 32.853) 33.225 2.961 ( 3.054 -3.054 -8.857) 9.854 3.010 ( 0.138 -0.138 -9.530) 9.532 3.104 ( -2.437 2.437 -9.054) 9.688 3.672 ( -9.433 9.433 9.473) 16.362 3.761 ( -1.933 1.933 3.003) 4.060 3.769 ( -3.097 3.097 4.350) 6.173 4.484 ( 5.754 -5.754 6.476) 10.400 4.616 ( -2.805 2.805 35.526) 35.747 4.627 ( -1.621 1.621 30.011) 30.099 7.017 ( 2.934 -2.934 5.167) 6.626 7.101 ( -3.880 3.880 3.490) 6.504 7.434 ( -3.843 3.843 15.795) 16.704 7.841 ( 0.664 -0.664 -0.720) 1.184 7.848 ( 0.022 -0.022 -1.255) 1.255 8.510 ( -7.831 7.831 -21.721) 24.381 10.111 ( 2.416 -2.416 15.864) 16.228 10.135 ( 0.394 -0.394 15.060) 15.070 12.721 ( 12.200 -12.200 -5.758) 18.189 12.943 ( 1.188 -1.188 -6.095) 6.322 13.366 ( 0.310 -0.310 2.297) 2.338 13.557 ( -12.817 12.817 0.336) 18.129 17.550 ( -3.583 3.583 1.594) 5.312 18.165 ( 0.234 -0.234 22.425) 22.427 18.822 ( 3.586 -3.586 -2.546) 5.675 18.845 ( 1.752 -1.752 -2.913) 3.824 21.195 ( -2.554 2.554 -4.881) 6.072 23.673 ( 1.026 -1.026 -4.225) 4.467 ======================= Grid point 26 (19/56) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( -4.251 4.251 13.390) 14.678 1.844 ( -3.849 3.849 14.360) 15.358 2.729 ( 0.910 -0.910 -1.565) 2.026 2.905 ( -1.901 1.901 8.433) 8.851 2.908 ( -0.219 0.219 -8.474) 8.480 3.087 ( -2.345 2.345 1.687) 3.720 3.843 ( -3.662 3.662 2.390) 5.704 3.844 ( -2.591 2.591 1.916) 4.135 4.103 ( -14.882 14.882 8.749) 22.792 4.344 ( 7.505 -7.505 -0.049) 10.613 5.007 ( 0.355 -0.355 30.135) 30.139 5.050 ( -2.121 2.121 30.092) 30.241 6.988 ( 3.194 -3.194 2.307) 5.072 7.214 ( -5.496 5.496 -2.374) 8.127 7.667 ( -2.541 2.541 11.244) 11.804 7.817 ( 0.315 -0.315 -4.670) 4.692 7.834 ( 0.711 -0.711 2.661) 2.845 8.552 ( -13.070 13.070 -12.675) 22.412 10.242 ( 3.042 -3.042 18.792) 19.278 10.290 ( 1.429 -1.429 15.085) 15.219 12.415 ( 8.022 -8.022 -8.405) 14.119 12.834 ( 1.700 -1.700 -6.774) 7.188 13.347 ( 4.724 -4.724 5.519) 8.666 13.829 ( -12.466 12.466 -3.939) 18.064 17.675 ( -6.067 6.067 0.902) 8.627 18.393 ( 1.765 -1.765 20.277) 20.430 18.705 ( 5.067 -5.067 0.744) 7.204 18.761 ( 3.006 -3.006 -2.294) 4.831 21.209 ( -4.486 4.486 -6.987) 9.438 23.596 ( 1.623 -1.623 -3.935) 4.555 ======================= Grid point 27 (20/56) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( -2.402 2.402 7.145) 7.911 2.039 ( -1.465 1.465 9.619) 9.840 2.641 ( 0.909 -0.909 -4.867) 5.034 2.842 ( -1.255 1.255 -5.579) 5.855 2.937 ( -1.913 1.913 -5.971) 6.555 3.271 ( -0.683 0.683 14.635) 14.667 3.909 ( -1.685 1.685 0.977) 2.576 3.948 ( -3.494 3.494 1.593) 5.192 4.185 ( 5.473 -5.473 -1.139) 7.823 4.519 ( -13.959 13.959 5.889) 20.600 5.249 ( 4.815 -4.815 22.366) 23.380 5.350 ( 1.766 -1.766 21.165) 21.312 6.937 ( 2.498 -2.498 0.639) 3.590 7.303 ( -6.802 6.802 -5.773) 11.219 7.736 ( -0.568 0.568 -9.103) 9.138 7.774 ( 0.804 -0.804 4.695) 4.831 7.877 ( 0.344 -0.344 6.299) 6.317 8.762 ( -11.183 11.183 -1.683) 15.904 10.378 ( 4.108 -4.108 10.311) 11.835 10.401 ( 2.607 -2.607 20.686) 21.012 12.166 ( 3.771 -3.771 -12.564) 13.649 12.739 ( 0.414 -0.414 -4.735) 4.771 13.297 ( 5.925 -5.925 7.693) 11.375 14.015 ( -9.427 9.427 -7.063) 15.087 17.833 ( -7.422 7.422 -0.024) 10.496 18.448 ( 5.320 -5.320 2.397) 7.895 18.662 ( 4.016 -4.016 -1.207) 5.806 18.699 ( 4.091 -4.091 17.674) 18.597 21.235 ( -5.631 5.631 -8.777) 11.851 23.522 ( 1.330 -1.330 -2.782) 3.358 ======================= Grid point 28 (21/56) ======================= q-point: ( 0.55 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( 0.946 -0.946 1.293) 1.860 2.122 ( 1.186 -1.186 4.403) 4.712 2.595 ( -0.277 0.277 -2.383) 2.414 2.850 ( -3.032 3.032 -1.484) 4.538 2.926 ( -1.881 1.881 -3.034) 4.035 3.357 ( 3.408 -3.408 6.250) 7.892 3.943 ( -0.266 0.266 0.893) 0.969 4.025 ( -2.014 2.014 0.635) 2.918 4.085 ( 2.275 -2.275 -1.185) 3.429 4.830 ( -8.428 8.428 3.520) 12.428 5.280 ( 10.151 -10.151 12.890) 19.293 5.421 ( 7.749 -7.749 10.053) 14.871 6.904 ( 1.165 -1.165 1.172) 2.022 7.398 ( -7.536 7.536 -6.074) 12.267 7.661 ( -1.902 1.902 -8.535) 8.948 7.763 ( 3.618 -3.618 2.508) 5.698 7.926 ( 0.876 -0.876 4.577) 4.742 8.959 ( -4.715 4.715 3.465) 7.514 10.316 ( 7.627 -7.627 2.201) 11.008 10.567 ( 4.225 -4.225 20.483) 21.337 11.976 ( -1.861 1.861 -16.169) 16.382 12.728 ( -2.115 2.115 -0.527) 3.038 13.271 ( 5.340 -5.340 10.806) 13.183 14.090 ( -6.080 6.080 -10.591) 13.642 18.004 ( -8.065 8.065 -0.598) 11.421 18.306 ( 6.680 -6.680 -1.601) 9.582 18.551 ( 5.177 -5.177 -0.244) 7.325 18.817 ( 4.504 -4.504 18.421) 19.491 21.259 ( -5.504 5.504 -9.337) 12.156 23.483 ( -0.008 0.008 -1.105) 1.105 ======================= Grid point 29 (22/56) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.011 ( 4.438 -4.438 -1.827) 6.537 2.085 ( 4.562 -4.562 0.534) 6.474 2.602 ( -2.355 2.355 -1.103) 3.509 2.934 ( -4.353 4.353 0.995) 6.236 2.942 ( -0.675 0.675 -0.457) 1.058 3.278 ( 6.915 -6.915 1.071) 9.838 3.923 ( 1.862 -1.862 -1.702) 3.136 4.046 ( 0.383 -0.383 -0.167) 0.566 4.068 ( -1.119 1.119 1.234) 2.007 4.956 ( 0.522 -0.522 2.413) 2.523 5.091 ( 14.898 -14.898 4.311) 21.505 5.237 ( 13.119 -13.119 0.302) 18.556 6.909 ( 0.167 -0.167 2.065) 2.078 7.495 ( -6.018 6.018 -4.553) 9.652 7.638 ( -3.076 3.076 -5.296) 6.854 7.666 ( 6.366 -6.366 0.076) 9.003 7.941 ( 1.370 -1.370 2.556) 3.208 9.042 ( 0.810 -0.810 3.776) 3.946 10.113 ( 8.947 -8.947 -3.212) 13.054 10.615 ( 10.002 -10.002 14.890) 20.538 11.926 ( -9.228 9.228 -13.780) 18.979 12.808 ( -3.666 3.666 2.055) 5.577 13.308 ( 3.941 -3.941 14.475) 15.511 14.051 ( -2.951 2.951 -14.192) 14.793 18.127 ( 7.281 -7.281 -2.031) 10.496 18.178 ( -7.808 7.808 -0.597) 11.058 18.422 ( 6.139 -6.139 0.213) 8.685 18.898 ( 4.301 -4.301 13.595) 14.893 21.271 ( -4.160 4.160 -7.789) 9.761 23.500 ( -1.817 1.817 0.229) 2.580 ======================= Grid point 30 (23/56) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 7.776 -7.776 -2.005) 11.178 1.929 ( 9.067 -9.067 -0.852) 12.851 2.684 ( -5.475 5.475 -0.110) 7.743 2.879 ( 7.734 -7.734 -2.714) 11.269 3.052 ( -4.684 4.684 1.219) 6.736 3.126 ( 4.717 -4.717 1.393) 6.815 3.839 ( 2.961 -2.961 -2.479) 4.866 4.005 ( 2.872 -2.872 -0.444) 4.086 4.153 ( -4.095 4.095 2.299) 6.231 4.732 ( 18.214 -18.214 -0.686) 25.768 4.816 ( 16.312 -16.312 1.243) 23.103 4.911 ( 10.836 -10.836 -3.430) 15.703 6.932 ( 0.034 -0.034 1.919) 1.919 7.485 ( 8.472 -8.472 -2.060) 12.158 7.544 ( -1.089 1.089 -2.018) 2.538 7.677 ( -3.880 3.880 -2.189) 5.907 7.924 ( 1.781 -1.781 1.006) 2.713 9.026 ( 2.455 -2.455 1.358) 3.728 9.889 ( 7.007 -7.007 -3.152) 10.399 10.467 ( 12.680 -12.680 6.214) 18.979 12.065 ( -12.298 12.298 -6.231) 18.475 12.915 ( -3.614 3.614 1.717) 5.392 13.407 ( 3.326 -3.326 16.148) 16.819 13.915 ( -0.554 0.554 -15.812) 15.832 17.939 ( 7.429 -7.429 -1.717) 10.645 18.219 ( 6.712 -6.712 -0.065) 9.492 18.399 ( -6.732 6.732 0.001) 9.521 18.932 ( 2.948 -2.948 7.092) 8.227 21.275 ( -2.331 2.331 -4.223) 5.357 23.562 ( -3.132 3.132 0.573) 4.467 ======================= Grid point 31 (24/56) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 11.395 -11.395 0.000) 16.115 1.666 ( 13.554 -13.554 0.000) 19.168 2.528 ( 19.634 -19.634 0.000) 27.767 2.838 ( -7.748 7.748 0.000) 10.957 3.123 ( -2.005 2.005 0.000) 2.836 3.162 ( -4.306 4.306 0.000) 6.090 3.756 ( 2.798 -2.798 0.000) 3.957 3.916 ( 4.643 -4.643 0.000) 6.566 4.273 ( -4.730 4.730 0.000) 6.689 4.295 ( 19.349 -19.349 0.000) 27.364 4.380 ( 20.174 -20.174 0.000) 28.530 4.601 ( 16.486 -16.486 0.000) 23.315 6.937 ( 0.912 -0.912 0.000) 1.290 7.264 ( 9.232 -9.232 0.000) 13.056 7.479 ( 6.025 -6.025 0.000) 8.520 7.754 ( -3.898 3.898 0.000) 5.512 7.895 ( 1.071 -1.071 0.000) 1.515 8.997 ( 0.090 -0.090 0.000) 0.128 9.749 ( 3.717 -3.717 0.000) 5.256 10.228 ( 11.167 -11.167 0.000) 15.792 12.305 ( -11.698 11.698 0.000) 16.544 12.998 ( -2.801 2.801 0.000) 3.962 13.440 ( 4.618 -4.618 0.000) 6.531 13.795 ( 0.617 -0.617 0.000) 0.873 17.767 ( 6.761 -6.761 0.000) 9.562 18.028 ( 9.329 -9.329 0.000) 13.193 18.571 ( -7.700 7.700 0.000) 10.890 18.927 ( 1.076 -1.076 0.000) 1.521 21.285 ( -0.687 0.687 0.000) 0.972 23.642 ( -3.466 3.466 0.000) 4.901 ======================= Grid point 36 (25/56) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 0.000 -0.000 17.439) 17.439 1.711 ( 0.000 -0.000 17.439) 17.439 2.803 ( 0.000 -0.000 32.326) 32.326 2.901 ( -0.000 0.000 -9.802) 9.802 2.901 ( -0.000 0.000 -9.802) 9.802 2.941 ( -0.000 0.000 -10.405) 10.405 3.683 ( 0.000 -0.000 11.063) 11.063 3.776 ( 0.000 -0.000 3.121) 3.121 3.776 ( 0.000 -0.000 3.121) 3.121 4.577 ( -0.000 0.000 -0.917) 0.917 4.993 ( 0.000 -0.000 35.533) 35.533 4.993 ( 0.000 -0.000 35.533) 35.533 7.085 ( 0.000 -0.000 0.404) 0.404 7.085 ( 0.000 -0.000 0.404) 0.404 7.581 ( 0.000 -0.000 17.150) 17.150 7.853 ( 0.000 -0.000 1.685) 1.685 7.853 ( 0.000 -0.000 1.685) 1.685 8.145 ( -0.000 0.000 -24.465) 24.465 10.324 ( 0.000 -0.000 17.409) 17.409 10.324 ( 0.000 -0.000 17.409) 17.409 12.880 ( -0.000 0.000 -7.585) 7.585 12.880 ( -0.000 0.000 -7.585) 7.585 13.142 ( -0.000 0.000 -6.209) 6.209 13.589 ( 0.000 -0.000 10.503) 10.503 17.529 ( 0.000 -0.000 1.828) 1.828 18.443 ( 0.000 -0.000 25.567) 25.567 18.828 ( -0.000 0.000 -3.322) 3.322 18.828 ( -0.000 0.000 -3.322) 3.322 21.097 ( -0.000 0.000 -7.335) 7.335 23.636 ( -0.000 0.000 -4.338) 4.338 ======================= Grid point 37 (26/56) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( -1.646 1.646 12.814) 13.024 1.925 ( -3.031 3.031 13.500) 14.164 2.732 ( 3.412 -3.412 -7.231) 8.693 2.801 ( -0.524 0.524 -8.556) 8.588 2.857 ( -1.350 1.350 -9.341) 9.534 3.179 ( -2.775 2.775 24.702) 25.012 3.808 ( -1.792 1.792 3.296) 4.158 3.826 ( -1.433 1.433 2.673) 3.355 3.929 ( -9.094 9.094 8.560) 15.450 4.485 ( 5.694 -5.694 -2.804) 8.527 5.369 ( 0.730 -0.730 31.124) 31.141 5.377 ( -0.078 0.078 31.152) 31.153 7.044 ( 1.726 -1.726 -2.908) 3.797 7.091 ( -2.344 2.344 -4.201) 5.352 7.766 ( 2.854 -2.854 -10.881) 11.606 7.771 ( -0.514 0.514 13.450) 13.470 7.883 ( 0.053 -0.053 4.335) 4.336 8.118 ( -13.412 13.412 -7.544) 20.413 10.510 ( 1.530 -1.530 17.531) 17.664 10.510 ( 1.475 -1.475 18.982) 19.096 12.572 ( 12.635 -12.635 -7.639) 19.433 12.778 ( 0.803 -0.803 -8.443) 8.519 13.272 ( -10.181 10.181 -6.648) 15.859 13.703 ( -0.801 0.801 8.562) 8.636 17.584 ( -3.094 3.094 1.421) 4.601 18.672 ( 4.340 -4.340 14.050) 15.332 18.777 ( 1.221 -1.221 -2.926) 3.398 18.808 ( -0.079 0.079 9.394) 9.395 21.029 ( -2.660 2.660 -10.097) 10.776 23.579 ( 0.844 -0.844 -3.872) 4.051 ======================= Grid point 38 (27/56) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( -1.313 1.313 7.140) 7.378 2.126 ( -1.992 1.992 10.831) 11.192 2.605 ( 1.237 -1.237 -5.247) 5.531 2.743 ( -1.678 1.678 -5.628) 6.108 2.789 ( -2.453 2.453 -9.634) 10.240 3.460 ( 0.263 -0.263 18.784) 18.788 3.891 ( -1.723 1.723 2.152) 3.251 3.891 ( -3.050 3.050 1.748) 4.654 4.275 ( -13.215 13.215 6.242) 19.703 4.293 ( 6.756 -6.756 -4.711) 10.652 5.624 ( 4.736 -4.736 23.742) 24.668 5.661 ( 2.886 -2.886 23.398) 23.751 6.965 ( 1.420 -1.420 -3.908) 4.394 7.104 ( -4.630 4.630 -6.633) 9.320 7.598 ( -0.478 0.478 -12.859) 12.877 7.872 ( 1.488 -1.488 7.374) 7.668 7.952 ( 0.050 -0.050 6.334) 6.334 8.431 ( -16.224 16.224 0.406) 22.948 10.617 ( 5.022 -5.022 13.146) 14.942 10.692 ( 1.779 -1.779 20.334) 20.489 12.206 ( 10.927 -10.927 -10.282) 18.562 12.678 ( -0.157 0.157 -6.681) 6.684 13.375 ( -3.933 3.933 -2.491) 6.094 13.814 ( -3.223 3.223 2.415) 5.158 17.692 ( -5.304 5.304 0.586) 7.524 18.594 ( 5.811 -5.811 0.069) 8.219 18.712 ( 2.117 -2.117 -1.881) 3.535 19.003 ( 2.696 -2.696 22.306) 22.629 20.992 ( -5.199 5.199 -11.921) 14.006 23.518 ( 1.108 -1.108 -2.784) 3.195 ======================= Grid point 39 (28/56) ======================= q-point: ( 0.55 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( 0.554 -0.554 2.019) 2.166 2.223 ( 2.360 -2.360 6.463) 7.273 2.565 ( -0.592 0.592 -1.717) 1.910 2.757 ( -3.315 3.315 -1.979) 5.089 2.778 ( -5.607 5.607 -7.097) 10.641 3.556 ( 5.865 -5.865 9.962) 12.963 3.948 ( -1.004 1.004 2.086) 2.523 3.976 ( -2.978 2.978 0.835) 4.294 4.121 ( 3.333 -3.333 -4.209) 6.319 4.625 ( -12.492 12.492 3.320) 17.976 5.668 ( 10.269 -10.269 13.941) 20.132 5.742 ( 8.443 -8.443 12.912) 17.587 6.913 ( -0.028 0.028 -2.114) 2.115 7.165 ( -7.077 7.077 -5.594) 11.466 7.508 ( -2.489 2.489 -8.932) 9.600 7.894 ( 3.299 -3.299 5.634) 7.315 7.990 ( 1.073 -1.073 2.983) 3.347 8.791 ( -13.075 13.075 2.520) 18.661 10.556 ( 9.588 -9.588 5.274) 14.549 10.891 ( 1.856 -1.856 21.939) 22.095 11.851 ( 7.508 -7.508 -15.567) 18.843 12.657 ( -2.668 2.668 -2.418) 4.482 13.423 ( -0.536 0.536 3.294) 3.380 13.880 ( -3.173 3.173 -4.177) 6.131 17.831 ( -6.800 6.800 -0.103) 9.618 18.450 ( 6.715 -6.715 -0.417) 9.506 18.639 ( 3.172 -3.172 -0.763) 4.551 19.139 ( 5.533 -5.533 17.810) 19.454 21.001 ( -6.994 6.994 -10.709) 14.578 23.475 ( 0.506 -0.506 -1.378) 1.552 ======================= Grid point 40 (29/56) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( 2.901 -2.901 -0.318) 4.115 2.188 ( 3.980 -3.980 1.472) 5.818 2.563 ( -0.464 0.464 -0.573) 0.871 2.838 ( -4.560 4.560 -0.005) 6.450 2.869 ( -5.416 5.416 -1.572) 7.819 3.458 ( 7.781 -7.781 2.520) 11.288 3.957 ( 1.607 -1.607 0.074) 2.273 4.034 ( -1.522 1.522 0.174) 2.160 4.059 ( -0.045 0.045 -0.599) 0.602 4.884 ( -7.838 7.838 1.262) 11.157 5.486 ( 14.869 -14.869 4.883) 21.587 5.578 ( 13.836 -13.836 3.637) 19.903 6.914 ( -0.768 0.768 0.023) 1.086 7.291 ( -7.968 7.968 -2.703) 11.588 7.505 ( -3.623 3.623 -4.083) 6.552 7.831 ( 6.422 -6.422 2.433) 9.402 7.989 ( 0.945 -0.945 1.106) 1.735 9.032 ( -5.594 5.594 2.102) 8.186 10.333 ( 11.871 -11.871 -0.070) 16.788 11.036 ( 9.689 -9.689 19.277) 23.650 11.591 ( -4.490 4.490 -16.988) 18.137 12.730 ( -4.323 4.323 0.315) 6.121 13.492 ( -0.099 0.099 7.990) 7.992 13.857 ( -1.310 1.310 -8.581) 8.779 17.993 ( -7.818 7.818 -0.254) 11.059 18.285 ( 7.555 -7.555 -0.406) 10.693 18.547 ( 4.687 -4.687 -0.108) 6.629 19.154 ( 6.500 -6.500 9.233) 13.029 21.065 ( -6.884 6.884 -5.934) 11.402 23.469 ( -0.823 0.823 -0.279) 1.196 ======================= Grid point 41 (30/56) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 5.270 -5.270 0.000) 7.452 2.090 ( 5.621 -5.621 0.000) 7.949 2.590 ( -2.564 2.564 0.000) 3.627 2.934 ( -0.669 0.669 0.000) 0.946 2.948 ( -4.978 4.978 0.000) 7.040 3.293 ( 7.988 -7.988 0.000) 11.296 3.898 ( 3.102 -3.102 0.000) 4.387 4.044 ( 0.688 -0.688 0.000) 0.973 4.086 ( -2.425 2.425 0.000) 3.430 4.986 ( -0.190 0.190 0.000) 0.269 5.140 ( 17.616 -17.616 0.000) 24.913 5.238 ( 17.309 -17.309 0.000) 24.479 6.933 ( -0.630 0.630 0.000) 0.891 7.442 ( -6.245 6.245 0.000) 8.832 7.572 ( -4.086 4.086 0.000) 5.778 7.673 ( 8.404 -8.404 0.000) 11.885 7.968 ( 1.503 -1.503 0.000) 2.126 9.089 ( 1.091 -1.091 0.000) 1.542 10.071 ( 10.497 -10.497 0.000) 14.845 10.824 ( 15.117 -15.117 0.000) 21.379 11.735 ( -13.073 13.073 0.000) 18.488 12.834 ( -4.357 4.357 0.000) 6.162 13.567 ( 0.477 -0.477 0.000) 0.674 13.791 ( -0.025 0.025 0.000) 0.035 18.106 ( 7.954 -7.954 0.000) 11.248 18.171 ( -7.787 7.787 0.000) 11.012 18.425 ( 5.966 -5.966 0.000) 8.438 19.069 ( 5.312 -5.312 0.000) 7.512 21.167 ( -4.931 4.931 0.000) 6.973 23.503 ( -2.256 2.256 0.000) 3.191 ======================= Grid point 48 (31/56) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( 0.000 -0.000 9.706) 9.706 2.018 ( 0.000 -0.000 9.706) 9.706 2.704 ( -0.000 0.000 -7.110) 7.110 2.704 ( -0.000 0.000 -7.110) 7.110 2.719 ( -0.000 0.000 -8.723) 8.723 3.433 ( 0.000 -0.000 23.671) 23.671 3.838 ( 0.000 -0.000 2.284) 2.284 3.838 ( 0.000 -0.000 2.284) 2.284 3.901 ( 0.000 -0.000 7.973) 7.973 4.508 ( -0.000 0.000 -5.267) 5.267 5.715 ( 0.000 -0.000 27.995) 27.995 5.715 ( 0.000 -0.000 27.995) 27.995 7.005 ( -0.000 0.000 -6.784) 6.784 7.005 ( -0.000 0.000 -6.784) 6.784 7.630 ( -0.000 0.000 -19.867) 19.867 7.922 ( 0.000 -0.000 12.520) 12.520 7.930 ( 0.000 -0.000 4.221) 4.221 7.930 ( 0.000 -0.000 4.221) 4.221 10.732 ( 0.000 -0.000 17.808) 17.808 10.732 ( 0.000 -0.000 17.808) 17.808 12.683 ( -0.000 0.000 -9.512) 9.512 12.683 ( -0.000 0.000 -9.512) 9.512 13.023 ( -0.000 0.000 -4.193) 4.193 13.802 ( 0.000 -0.000 7.991) 7.991 17.566 ( 0.000 -0.000 1.392) 1.392 18.757 ( -0.000 0.000 -2.775) 2.775 18.757 ( -0.000 0.000 -2.775) 2.775 19.040 ( 0.000 -0.000 26.641) 26.641 20.869 ( -0.000 0.000 -12.895) 12.895 23.548 ( -0.000 0.000 -3.261) 3.261 ======================= Grid point 49 (32/56) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( -0.325 0.325 5.314) 5.334 2.157 ( -4.135 4.135 7.167) 9.250 2.594 ( 2.470 -2.470 -4.258) 5.508 2.651 ( -0.696 0.696 -7.735) 7.798 2.652 ( -1.240 1.240 -4.297) 4.641 3.677 ( -0.119 0.119 18.375) 18.376 3.862 ( -0.970 0.970 1.635) 2.134 3.876 ( -1.383 1.383 1.704) 2.595 4.088 ( -8.704 8.704 5.121) 13.332 4.369 ( 5.616 -5.616 -7.303) 10.789 5.968 ( 2.966 -2.966 21.277) 21.686 5.976 ( 2.239 -2.239 21.301) 21.535 6.916 ( 0.163 -0.163 -7.532) 7.536 6.944 ( -2.409 2.409 -7.906) 8.609 7.439 ( -0.447 0.447 -12.929) 12.944 7.967 ( 0.584 -0.584 4.155) 4.236 8.036 ( 0.582 -0.582 7.644) 7.688 8.116 ( -11.775 11.775 2.490) 16.837 10.875 ( 3.842 -3.842 13.549) 14.597 10.916 ( 0.132 -0.132 15.656) 15.658 12.387 ( 12.961 -12.961 -8.126) 20.049 12.585 ( -0.616 0.616 -7.795) 7.843 13.142 ( -9.984 9.984 -4.355) 14.776 13.866 ( 1.066 -1.066 5.382) 5.589 17.610 ( -2.667 2.667 0.824) 3.860 18.691 ( 3.341 -3.341 -1.485) 4.953 18.722 ( 0.757 -0.757 -1.869) 2.154 19.310 ( 1.663 -1.663 22.981) 23.101 20.750 ( -3.191 3.191 -13.855) 14.571 23.509 ( 0.622 -0.622 -2.191) 2.361 ======================= Grid point 50 (33/56) ======================= q-point: ( 0.55 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.146 ( 0.377 -0.377 1.548) 1.637 2.341 ( -1.743 1.743 8.685) 9.028 2.508 ( -1.320 1.320 -4.796) 5.147 2.592 ( -1.367 1.367 -6.038) 6.340 2.666 ( -2.827 2.827 -1.409) 4.239 3.807 ( 4.640 -4.640 10.730) 12.577 3.918 ( -2.651 2.651 0.638) 3.803 3.939 ( -1.995 1.995 2.745) 3.936 4.140 ( 5.148 -5.148 -8.124) 10.909 4.372 ( -12.263 12.263 2.238) 17.486 6.022 ( 8.461 -8.461 10.278) 15.773 6.055 ( 7.122 -7.122 10.295) 14.402 6.859 ( -1.391 1.391 -3.960) 4.422 6.962 ( -5.800 5.800 -4.600) 9.404 7.366 ( -2.365 2.365 -5.924) 6.803 7.995 ( 0.620 -0.620 3.061) 3.184 8.059 ( 2.561 -2.561 2.636) 4.480 8.467 ( -16.398 16.398 1.372) 23.231 10.836 ( 9.124 -9.124 5.463) 14.013 11.087 ( -1.667 1.667 12.131) 12.358 11.980 ( 15.004 -15.004 -7.984) 22.671 12.561 ( -2.832 2.832 -3.065) 5.043 13.309 ( -8.027 8.027 -2.062) 11.537 13.875 ( 1.768 -1.768 1.820) 3.092 17.701 ( -4.814 4.814 0.196) 6.810 18.582 ( 5.282 -5.282 -0.423) 7.482 18.682 ( 1.543 -1.543 -0.734) 2.303 19.442 ( 5.297 -5.297 13.162) 15.145 20.728 ( -6.822 6.822 -8.952) 13.161 23.476 ( 0.718 -0.718 -0.954) 1.393 ======================= Grid point 51 (34/56) ======================= q-point: (-0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( 1.541 -1.541 0.000) 2.179 2.303 ( 5.282 -5.282 0.000) 7.470 2.559 ( 0.073 -0.073 0.000) 0.103 2.675 ( -9.953 9.953 0.000) 14.076 2.739 ( -4.056 4.056 0.000) 5.737 3.682 ( 9.940 -9.940 0.000) 14.057 3.983 ( 0.297 -0.297 0.000) 0.420 3.985 ( -2.759 2.759 0.000) 3.901 4.047 ( -0.302 0.302 0.000) 0.427 4.663 ( -11.966 11.966 0.000) 16.923 5.832 ( 12.771 -12.771 0.000) 18.061 5.894 ( 11.571 -11.571 0.000) 16.364 6.881 ( -1.845 1.845 0.000) 2.610 7.095 ( -7.820 7.820 0.000) 11.059 7.401 ( -3.373 3.373 0.000) 4.770 7.981 ( 5.089 -5.089 0.000) 7.197 8.007 ( 0.359 -0.359 0.000) 0.507 8.825 ( -13.520 13.520 0.000) 19.121 10.615 ( 12.310 -12.310 0.000) 17.409 11.265 ( -6.578 6.578 0.000) 9.303 11.554 ( 16.912 -16.912 0.000) 23.917 12.631 ( -4.313 4.313 0.000) 6.100 13.455 ( -5.565 5.565 0.000) 7.870 13.836 ( 2.001 -2.001 0.000) 2.829 17.830 ( -6.564 6.564 0.000) 9.284 18.445 ( 6.736 -6.736 0.000) 9.526 18.630 ( 2.850 -2.850 0.000) 4.031 19.368 ( 7.222 -7.222 0.000) 10.213 20.854 ( -8.255 8.255 0.000) 11.674 23.460 ( 0.171 -0.171 0.000) 0.241 ======================= Grid point 60 (35/56) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( 0.000 -0.000 2.494) 2.494 2.150 ( 0.000 -0.000 2.494) 2.494 2.577 ( -0.000 0.000 -3.462) 3.462 2.601 ( -0.000 0.000 -2.085) 2.085 2.601 ( -0.000 0.000 -2.085) 2.085 3.850 ( 0.000 -0.000 12.342) 12.342 3.874 ( 0.000 -0.000 0.842) 0.842 3.874 ( 0.000 -0.000 0.842) 0.842 4.026 ( 0.000 -0.000 2.880) 2.880 4.358 ( -0.000 0.000 -6.605) 6.605 6.211 ( 0.000 -0.000 14.480) 14.480 6.211 ( 0.000 -0.000 14.480) 14.480 6.825 ( -0.000 0.000 -7.470) 7.470 6.825 ( -0.000 0.000 -7.470) 7.470 7.311 ( -0.000 0.000 -7.578) 7.578 8.004 ( 0.000 -0.000 1.881) 1.881 8.004 ( 0.000 -0.000 1.881) 1.881 8.118 ( 0.000 -0.000 4.552) 4.552 11.054 ( 0.000 -0.000 8.822) 8.822 11.054 ( 0.000 -0.000 8.822) 8.822 12.496 ( -0.000 0.000 -5.554) 5.554 12.496 ( -0.000 0.000 -5.554) 5.554 12.959 ( -0.000 0.000 -1.465) 1.465 13.929 ( 0.000 -0.000 2.973) 2.973 17.588 ( 0.000 -0.000 0.518) 0.518 18.712 ( -0.000 0.000 -1.094) 1.094 18.712 ( -0.000 0.000 -1.094) 1.094 19.565 ( 0.000 -0.000 16.851) 16.851 20.560 ( -0.000 0.000 -11.791) 11.791 23.497 ( -0.000 0.000 -1.168) 1.168 ======================= Grid point 61 (36/56) ======================= q-point: (-0.45 -0.55 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.162 ( 0.167 -0.167 0.000) 0.236 2.242 ( -6.682 6.682 0.000) 9.450 2.543 ( 3.922 -3.922 0.000) 5.546 2.558 ( -0.075 0.075 0.000) 0.107 2.607 ( -1.581 1.581 0.000) 2.237 3.881 ( -0.827 0.827 0.000) 1.169 3.892 ( -0.848 0.848 0.000) 1.199 3.943 ( -1.268 1.268 0.000) 1.794 4.147 ( -8.396 8.396 0.000) 11.874 4.229 ( 6.874 -6.874 0.000) 9.721 6.243 ( 4.967 -4.967 0.000) 7.025 6.253 ( 4.157 -4.157 0.000) 5.879 6.793 ( -1.444 1.444 0.000) 2.042 6.819 ( -3.732 3.732 0.000) 5.278 7.286 ( -1.498 1.498 0.000) 2.118 8.014 ( 0.046 -0.046 0.000) 0.065 8.127 ( 1.518 -1.518 0.000) 2.147 8.149 ( -11.307 11.307 0.000) 15.990 11.043 ( 5.479 -5.479 0.000) 7.748 11.117 ( -1.075 1.075 0.000) 1.520 12.275 ( 13.618 -13.618 0.000) 19.258 12.484 ( -1.831 1.831 0.000) 2.589 13.091 ( -9.406 9.406 0.000) 13.302 13.928 ( 1.469 -1.469 0.000) 2.077 17.620 ( -2.495 2.495 0.000) 3.529 18.672 ( 2.905 -2.905 0.000) 4.109 18.700 ( 0.569 -0.569 0.000) 0.805 19.629 ( 3.444 -3.444 0.000) 4.871 20.537 ( -4.459 4.459 0.000) 6.305 23.484 ( 0.520 -0.520 0.000) 0.735 ======================= Grid point 148 (37/56) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 0.000 10.853 20.341) 23.055 1.380 ( 0.000 9.895 19.396) 21.774 2.135 ( 0.000 13.116 33.110) 35.613 3.006 ( -0.000 -6.906 -8.983) 11.331 3.140 ( -0.000 0.743 -7.709) 7.745 3.203 ( -0.000 0.570 -7.434) 7.455 3.681 ( 0.000 16.139 6.541) 17.414 3.725 ( 0.000 6.980 6.098) 9.269 3.780 ( 0.000 6.103 3.118) 6.854 4.217 ( 0.000 4.127 35.399) 35.638 4.277 ( 0.000 8.891 27.390) 28.797 4.452 ( -0.000 -7.295 4.438) 8.539 6.944 ( 0.000 -1.853 5.499) 5.803 7.069 ( 0.000 6.829 7.362) 10.042 7.312 ( 0.000 8.068 13.639) 15.847 7.838 ( -0.000 -2.820 -2.692) 3.898 7.876 ( -0.000 0.510 -1.531) 1.613 8.819 ( -0.000 11.341 -18.419) 21.631 9.862 ( 0.000 -8.921 13.351) 16.057 10.042 ( 0.000 5.374 12.150) 13.286 12.630 ( -0.000 -17.964 -5.818) 18.882 13.022 ( -0.000 0.140 -4.433) 4.435 13.371 ( 0.000 1.610 8.655) 8.803 13.641 ( 0.000 13.942 -5.836) 15.114 17.575 ( 0.000 7.435 1.500) 7.585 17.936 ( 0.000 1.236 18.554) 18.595 18.771 ( -0.000 -9.160 -3.346) 9.752 18.906 ( -0.000 0.687 -1.747) 1.877 21.254 ( 0.000 2.799 -2.632) 3.842 23.707 ( -0.000 -2.089 -3.781) 4.320 ======================= Grid point 149 (38/56) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( -2.761 7.155 14.629) 16.517 1.712 ( -2.381 9.359 14.974) 17.818 2.622 ( -4.098 11.037 21.853) 24.823 2.833 ( -0.585 -6.563 -7.344) 9.866 3.057 ( 3.602 2.381 -5.790) 7.223 3.126 ( -0.676 -0.868 -6.013) 6.113 3.782 ( -3.395 2.050 2.901) 4.914 3.885 ( -0.497 6.696 1.853) 6.965 4.115 ( -6.190 25.639 8.536) 27.722 4.307 ( 3.814 -8.570 0.249) 9.384 4.675 ( -1.285 3.822 32.993) 33.238 4.732 ( -2.159 6.384 26.427) 27.273 6.951 ( 2.500 -2.078 3.100) 4.492 7.254 ( -3.539 9.437 3.117) 10.550 7.531 ( -2.834 3.012 9.972) 10.795 7.784 ( -1.000 -4.006 -0.443) 4.153 7.872 ( 0.862 1.972 -0.958) 2.355 8.799 ( -2.922 15.168 -14.356) 21.088 9.938 ( -2.276 -8.601 15.693) 18.039 10.238 ( 4.765 7.565 14.245) 16.819 12.376 ( -2.608 -15.381 -8.038) 17.550 12.947 ( 3.006 0.285 -6.014) 6.729 13.365 ( 14.474 0.524 7.059) 16.112 13.832 ( -16.269 8.578 -4.416) 18.914 17.707 ( -2.741 10.068 1.130) 10.495 18.160 ( 0.052 0.171 19.213) 19.214 18.617 ( -0.024 -10.966 -3.464) 11.500 18.872 ( 6.184 2.223 -0.719) 6.611 21.267 ( -3.345 2.627 -4.063) 5.882 23.630 ( 0.872 -2.659 -3.924) 4.820 ======================= Grid point 150 (39/56) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( -2.943 3.865 10.009) 11.126 1.959 ( -1.470 6.264 9.180) 11.211 2.678 ( 0.008 -3.766 -5.252) 6.463 2.900 ( -2.451 2.511 -1.657) 3.881 2.995 ( 0.853 0.606 -4.508) 4.628 3.146 ( 0.256 4.224 10.746) 11.549 3.878 ( -3.763 1.948 2.029) 4.698 3.972 ( -0.548 5.259 0.280) 5.295 4.170 ( 3.839 -6.936 -0.001) 7.927 4.555 ( -5.773 23.978 6.272) 25.448 4.987 ( 1.238 -1.152 19.678) 19.751 5.113 ( -0.959 3.431 25.780) 26.025 6.923 ( 2.550 -1.827 1.384) 3.429 7.401 ( -3.200 10.293 -3.495) 11.332 7.637 ( -5.012 -4.563 1.526) 6.948 7.775 ( -2.104 -4.241 4.817) 6.754 7.875 ( 2.437 4.074 -1.270) 4.914 8.884 ( -1.636 13.380 -5.422) 14.529 10.071 ( -4.093 -5.578 15.320) 16.810 10.409 ( 9.767 8.003 14.084) 18.916 12.172 ( -7.243 -12.023 -10.305) 17.413 12.839 ( 3.797 0.626 -6.523) 7.574 13.277 ( 13.895 -1.251 7.677) 15.924 14.033 ( -14.826 4.984 -5.435) 16.559 17.876 ( -4.041 11.512 0.207) 12.203 18.329 ( -0.030 -4.281 9.151) 10.103 18.484 ( 0.283 -9.300 5.928) 11.032 18.806 ( 11.373 3.645 0.712) 11.965 21.293 ( -6.256 2.009 -5.791) 8.759 23.549 ( 1.052 -2.350 -3.170) 4.084 ======================= Grid point 151 (40/56) ======================= q-point: ( 0.55 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.056 ( -0.749 1.143 4.953) 5.138 2.084 ( 0.950 2.251 3.896) 4.599 2.613 ( -1.027 -1.326 -2.332) 2.872 2.877 ( -0.833 1.086 -4.527) 4.729 2.951 ( -0.674 -0.666 -2.234) 2.426 3.298 ( 1.784 1.802 7.549) 7.963 3.936 ( -0.860 0.887 0.589) 1.369 4.027 ( -1.050 2.630 0.439) 2.866 4.084 ( 1.612 -3.056 -0.105) 3.457 4.883 ( 0.023 15.981 4.315) 16.553 5.072 ( 2.011 -7.683 8.554) 11.672 5.355 ( 7.343 1.234 17.638) 19.145 6.894 ( 2.093 -0.744 1.229) 2.538 7.490 ( -4.856 7.549 -6.405) 11.027 7.604 ( -5.764 -6.128 -4.584) 9.580 7.820 ( -1.646 -3.003 4.722) 5.834 7.876 ( 4.462 3.237 0.820) 5.574 8.972 ( 1.261 5.095 0.750) 5.302 10.216 ( -1.731 -1.919 9.461) 9.807 10.492 ( 14.149 4.023 12.715) 19.443 12.051 ( -10.815 -5.058 -11.490) 16.570 12.753 ( 0.973 0.381 -3.892) 4.030 13.215 ( 11.893 -0.816 9.610) 15.313 14.144 ( -11.423 1.666 -8.067) 14.083 18.053 ( -4.522 11.855 -0.754) 12.711 18.228 ( -0.795 -11.296 -4.065) 12.032 18.572 ( 2.081 -3.699 16.321) 16.864 18.718 ( 14.715 3.785 2.913) 15.470 21.315 ( -7.687 0.783 -7.308) 10.635 23.494 ( 0.162 -0.958 -1.555) 1.834 ======================= Grid point 160 (41/56) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 0.000 4.920 15.843) 16.590 1.783 ( 0.000 5.898 15.301) 16.399 2.764 ( 0.000 0.604 14.002) 14.015 2.803 ( -0.000 -5.564 -8.575) 10.222 3.000 ( -0.000 2.168 -10.201) 10.429 3.019 ( 0.000 6.633 5.580) 8.668 3.774 ( 0.000 2.457 3.434) 4.222 3.838 ( 0.000 5.042 2.233) 5.514 3.929 ( 0.000 18.245 9.619) 20.626 4.443 ( -0.000 -9.850 -0.340) 9.856 5.008 ( 0.000 0.420 30.530) 30.533 5.023 ( 0.000 2.606 34.934) 35.031 7.024 ( -0.000 -4.026 0.611) 4.073 7.164 ( 0.000 6.877 -0.111) 6.878 7.616 ( 0.000 1.086 12.799) 12.845 7.828 ( 0.000 -2.262 2.569) 3.423 7.836 ( -0.000 0.492 -3.479) 3.514 8.395 ( 0.000 19.337 -15.890) 25.028 10.221 ( 0.000 -8.443 17.781) 19.684 10.374 ( 0.000 4.550 16.968) 17.567 12.496 ( -0.000 -20.331 -6.371) 21.305 12.886 ( -0.000 0.404 -7.650) 7.661 13.476 ( 0.000 15.650 -8.035) 17.592 13.582 ( 0.000 -0.538 9.583) 9.598 17.607 ( 0.000 6.890 1.314) 7.014 18.412 ( 0.000 -2.615 22.152) 22.306 18.710 ( -0.000 -9.252 -1.030) 9.309 18.861 ( 0.000 2.906 -2.142) 3.610 21.147 ( -0.000 3.571 -7.233) 8.066 23.615 ( -0.000 -1.822 -4.158) 4.540 ======================= Grid point 161 (42/56) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( -0.150 4.170 10.600) 11.391 2.004 ( -1.644 3.356 11.628) 12.214 2.660 ( 0.920 -3.204 -5.565) 6.487 2.806 ( -2.077 2.152 -5.641) 6.385 2.905 ( -0.314 1.715 -9.367) 9.528 3.262 ( -0.188 3.667 18.374) 18.737 3.850 ( -2.115 2.376 2.974) 4.354 3.915 ( -0.246 5.022 1.151) 5.158 4.293 ( 2.992 -8.928 -2.054) 9.637 4.297 ( -5.109 22.119 7.158) 23.803 5.279 ( -0.035 -6.729 22.991) 23.956 5.416 ( 2.035 2.525 30.086) 30.260 6.971 ( 0.296 -3.292 -1.580) 3.664 7.223 ( -0.701 8.498 -5.374) 10.080 7.653 ( -2.594 -6.523 -4.040) 8.100 7.839 ( 1.696 3.219 2.233) 4.269 7.863 ( -1.025 -0.656 6.726) 6.835 8.566 ( -4.903 23.168 -4.614) 24.126 10.325 ( -1.472 -10.112 17.332) 20.120 10.599 ( 5.793 6.283 17.446) 19.426 12.196 ( -0.259 -17.908 -8.176) 19.688 12.783 ( 2.202 0.615 -8.350) 8.657 13.468 ( 8.966 4.571 0.397) 10.072 13.760 ( -11.772 4.434 0.023) 12.579 17.723 ( -2.395 9.223 0.445) 9.540 18.473 ( -0.448 -11.562 1.168) 11.629 18.722 ( 1.380 -4.597 18.764) 19.368 18.859 ( 5.691 4.912 0.129) 7.519 21.114 ( -3.696 3.768 -9.540) 10.902 23.545 ( 0.607 -1.994 -3.387) 3.976 ======================= Grid point 162 (43/56) ======================= q-point: ( 0.55 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.102 ( 1.207 2.298 4.946) 5.586 2.142 ( 0.478 -0.174 8.056) 8.072 2.592 ( -0.140 -0.545 -2.365) 2.431 2.786 ( -1.937 2.000 -5.385) 6.062 2.858 ( -3.671 3.233 -7.034) 8.568 3.434 ( 2.942 -1.769 11.878) 12.364 3.926 ( -1.258 1.835 2.294) 3.196 3.983 ( -1.160 3.858 0.749) 4.098 4.143 ( 2.498 -5.571 -2.698) 6.675 4.678 ( -4.758 21.722 4.473) 22.683 5.355 ( 0.786 -15.797 13.352) 20.699 5.673 ( 9.509 1.194 21.909) 23.913 6.922 ( 0.108 -1.573 -1.410) 2.115 7.268 ( -3.471 8.844 -7.187) 11.913 7.545 ( -5.272 -5.741 -8.382) 11.446 7.870 ( 3.318 0.987 3.945) 5.248 7.941 ( 0.811 -0.387 5.838) 5.907 8.841 ( -4.620 16.737 0.999) 17.391 10.392 ( -0.143 -9.838 11.267) 14.958 10.767 ( 11.200 5.286 17.995) 21.845 11.932 ( -2.563 -11.667 -11.411) 16.520 12.694 ( -0.532 0.793 -5.875) 5.952 13.428 ( 8.259 0.820 5.189) 9.788 13.899 ( -10.169 3.292 -5.568) 12.051 17.870 ( -3.881 10.452 -0.513) 11.161 18.326 ( -1.351 -13.672 -1.990) 13.882 18.793 ( 11.193 4.683 3.669) 12.676 18.907 ( 3.411 -4.318 17.256) 18.112 21.102 ( -7.162 3.486 -10.573) 13.238 23.489 ( 0.382 -1.229 -1.998) 2.377 ======================= Grid point 163 (44/56) ======================= q-point: (-0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( 4.674 0.472 0.979) 4.799 2.168 ( 3.155 -2.318 3.145) 5.022 2.578 ( -0.133 0.594 -1.107) 1.264 2.803 ( -6.099 0.676 -1.576) 6.336 2.885 ( -4.448 2.225 -3.227) 5.928 3.436 ( 6.674 -3.197 4.628) 8.728 3.956 ( 1.087 -0.493 0.763) 1.417 4.039 ( -0.378 1.305 0.198) 1.373 4.063 ( -0.220 -0.659 -0.964) 1.188 4.962 ( 0.432 16.165 2.516) 16.365 5.213 ( 2.294 -22.843 4.225) 23.343 5.698 ( 19.779 -0.999 11.467) 22.885 6.907 ( -0.613 -0.135 -0.044) 0.629 7.349 ( -6.462 7.808 -5.238) 11.409 7.475 ( -7.598 -5.162 -5.897) 10.915 7.862 ( 6.739 0.853 2.329) 7.181 7.964 ( 1.764 -1.642 3.245) 4.042 9.015 ( -1.690 3.205 2.280) 4.281 10.331 ( 7.417 -6.081 1.604) 9.724 10.866 ( 12.851 -2.429 18.960) 23.033 11.765 ( -5.558 1.682 -14.099) 15.248 12.697 ( -5.382 0.749 -1.188) 5.562 13.431 ( 6.453 0.228 9.380) 11.388 13.930 ( -7.115 0.672 -10.099) 12.372 18.028 ( -5.129 9.684 -1.100) 11.013 18.166 ( -0.963 -12.837 -1.569) 12.968 18.724 ( 16.426 6.463 1.258) 17.697 18.988 ( 3.487 -7.347 14.887) 16.963 21.116 ( -8.877 2.503 -8.995) 12.883 23.471 ( -0.758 0.302 -0.567) 0.994 ======================= Grid point 164 (45/56) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( 8.566 -1.507 -0.613) 8.720 2.098 ( 5.967 -4.332 0.291) 7.380 2.593 ( -2.310 2.321 -0.542) 3.319 2.880 ( -6.151 -1.988 0.886) 6.525 2.919 ( -6.001 0.235 -1.680) 6.237 3.333 ( 11.104 -3.334 1.018) 11.639 3.908 ( 3.022 -2.581 -1.033) 4.107 4.014 ( -0.386 -3.199 -0.169) 3.226 4.118 ( -0.927 5.475 1.009) 5.644 4.887 ( 4.754 -28.052 0.184) 28.452 5.090 ( 8.459 9.015 0.139) 12.363 5.480 ( 28.204 -2.987 3.031) 28.523 6.926 ( -1.045 0.806 0.589) 1.445 7.427 ( -7.712 -6.552 -0.600) 10.137 7.488 ( -5.726 6.141 -3.863) 9.243 7.795 ( 9.539 2.624 -0.246) 9.896 7.944 ( 1.094 -3.440 1.371) 3.861 8.998 ( -1.782 -11.474 0.735) 11.635 10.168 ( 14.035 0.549 -1.526) 14.129 10.792 ( 15.848 -10.575 9.462) 21.272 11.822 ( -9.278 14.580 -7.445) 18.817 12.785 ( -7.602 0.801 1.139) 7.729 13.500 ( 4.472 0.262 12.966) 13.718 13.849 ( -4.340 -2.393 -13.575) 14.451 17.989 ( -0.964 -13.900 -1.352) 13.999 18.211 ( -4.374 10.930 -0.469) 11.782 18.601 ( 18.984 5.432 0.639) 19.756 18.998 ( 2.743 -6.997 7.742) 10.790 21.154 ( -8.283 0.846 -4.872) 9.647 23.499 ( -2.310 1.867 0.189) 2.976 ======================= Grid point 165 (46/56) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( 11.732 -4.218 -0.000) 12.467 1.942 ( 10.388 -7.397 -0.000) 12.752 2.679 ( -5.868 5.120 0.000) 7.788 2.855 ( 3.507 -6.049 0.000) 6.992 3.015 ( -8.442 1.015 0.000) 8.502 3.152 ( 9.899 -5.318 -0.000) 11.237 3.830 ( 3.591 -2.827 -0.000) 4.570 3.966 ( 0.472 -5.429 0.000) 5.450 4.219 ( -1.020 8.767 -0.000) 8.826 4.488 ( 6.924 -29.486 0.000) 30.288 5.000 ( 17.866 0.842 -0.000) 17.886 5.102 ( 33.154 -4.173 -0.000) 33.416 6.954 ( -0.187 1.833 -0.000) 1.842 7.375 ( -1.813 -11.304 0.000) 11.448 7.569 ( 1.383 4.693 -0.000) 4.892 7.746 ( 5.145 5.107 -0.000) 7.250 7.902 ( -0.480 -4.090 0.000) 4.118 8.865 ( -7.003 -18.773 0.000) 20.037 10.023 ( 16.693 6.301 -0.000) 17.843 10.537 ( 15.998 -10.095 -0.000) 18.917 12.075 ( -9.165 17.028 -0.000) 19.338 12.887 ( -7.027 0.718 0.000) 7.064 13.569 ( 6.388 0.521 -0.000) 6.409 13.726 ( -5.481 -6.530 0.000) 8.526 17.832 ( 0.494 -12.672 0.000) 12.682 18.328 ( 8.084 5.149 -0.000) 9.584 18.487 ( 7.387 8.715 -0.000) 11.425 18.951 ( 1.050 -4.879 0.000) 4.991 21.209 ( -6.269 -1.025 0.000) 6.352 23.561 ( -3.502 2.717 0.000) 4.433 ======================= Grid point 172 (47/56) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( 0.000 2.771 8.541) 8.979 2.081 ( 0.000 4.301 10.804) 11.629 2.646 ( -0.000 -2.856 -5.030) 5.784 2.696 ( -0.000 0.460 -7.348) 7.362 2.768 ( -0.000 2.096 -9.742) 9.965 3.459 ( 0.000 1.630 21.133) 21.196 3.843 ( 0.000 1.945 2.607) 3.252 3.882 ( 0.000 3.593 1.700) 3.974 4.120 ( 0.000 17.082 6.969) 18.449 4.382 ( -0.000 -9.463 -5.172) 10.784 5.632 ( 0.000 -7.897 24.021) 25.286 5.735 ( 0.000 1.640 27.572) 27.621 6.967 ( -0.000 -2.677 -5.057) 5.722 7.070 ( -0.000 5.601 -7.266) 9.174 7.584 ( -0.000 -2.793 -14.057) 14.332 7.913 ( 0.000 0.034 10.399) 10.399 7.929 ( 0.000 -0.193 5.174) 5.178 8.234 ( 0.000 22.622 -0.145) 22.623 10.623 ( 0.000 -9.140 17.004) 19.305 10.773 ( 0.000 3.850 17.521) 17.939 12.341 ( -0.000 -20.333 -7.264) 21.592 12.687 ( -0.000 0.278 -9.665) 9.669 13.307 ( 0.000 15.244 -6.458) 16.556 13.778 ( 0.000 -2.175 7.340) 7.656 17.632 ( 0.000 5.856 0.910) 5.926 18.601 ( -0.000 -11.748 -1.476) 11.840 18.815 ( 0.000 5.039 -1.829) 5.360 19.023 ( 0.000 -2.588 24.192) 24.330 20.924 ( -0.000 4.136 -12.426) 13.097 23.531 ( -0.000 -1.373 -3.034) 3.331 ======================= Grid point 173 (48/56) ======================= q-point: ( 0.55 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( 1.700 2.465 4.442) 5.357 2.248 ( -0.478 1.783 9.822) 9.994 2.569 ( 1.690 0.476 -3.101) 3.564 2.666 ( -4.508 2.542 -5.855) 7.814 2.692 ( -1.535 1.655 -8.148) 8.455 3.650 ( 2.150 -3.425 14.790) 15.333 3.908 ( -1.641 2.879 2.016) 3.878 3.941 ( -0.355 3.726 1.166) 3.920 4.194 ( 2.355 -7.611 -6.557) 10.318 4.429 ( -4.593 20.660 4.122) 21.563 5.709 ( 0.186 -17.221 14.335) 22.408 5.993 ( 6.466 1.170 20.265) 21.304 6.899 ( -0.861 -0.793 -3.931) 4.101 7.062 ( -1.966 7.388 -7.822) 10.938 7.434 ( -2.600 -1.930 -10.054) 10.562 7.965 ( 2.881 -0.025 5.683) 6.372 8.012 ( -0.019 -0.712 5.328) 5.375 8.549 ( -6.559 23.620 1.135) 24.540 10.661 ( 1.040 -12.931 11.470) 17.316 10.986 ( 4.149 5.613 15.712) 17.193 12.009 ( 4.751 -18.161 -8.102) 20.445 12.595 ( -2.115 0.347 -7.474) 7.775 13.408 ( -0.589 11.268 -3.562) 11.832 13.820 ( -1.609 -2.941 3.375) 4.756 17.729 ( -2.258 7.880 0.132) 8.198 18.448 ( -1.468 -13.833 -1.359) 13.977 18.834 ( 7.168 7.741 -0.453) 10.560 19.219 ( 1.522 -6.542 19.956) 21.056 20.858 ( -4.262 5.198 -12.099) 13.841 23.486 ( 0.339 -1.271 -1.806) 2.234 ======================= Grid point 174 (49/56) ======================= q-point: ( 0.64 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( 4.380 2.007 1.366) 5.008 2.288 ( 4.781 -3.813 4.032) 7.326 2.562 ( 0.152 0.917 -0.386) 1.007 2.698 ( -6.910 3.394 -2.686) 8.153 2.720 ( -6.819 5.057 -3.696) 9.259 3.638 ( 7.088 -8.458 5.471) 12.317 3.975 ( -0.387 1.227 1.877) 2.276 3.997 ( -1.278 3.352 0.270) 3.598 4.063 ( 0.446 -1.921 -3.453) 3.976 4.747 ( -4.193 20.393 1.601) 20.881 5.567 ( 1.270 -25.002 5.018) 25.533 6.035 ( 16.688 -0.479 9.100) 19.014 6.883 ( -1.629 0.507 -1.335) 2.167 7.128 ( -6.053 8.611 -4.028) 11.270 7.376 ( -6.076 -2.489 -4.668) 8.057 7.976 ( 4.898 -1.141 4.074) 6.472 8.021 ( 2.331 -0.497 0.960) 2.569 8.876 ( -6.590 16.415 1.230) 17.731 10.550 ( 6.035 -13.492 3.220) 15.127 11.183 ( 3.947 5.311 16.991) 18.234 11.648 ( 7.505 -11.890 -13.210) 19.293 12.597 ( -6.838 0.653 -2.364) 7.264 13.498 ( 0.517 7.664 1.243) 7.782 13.815 ( -1.934 -3.471 -1.713) 4.327 17.860 ( -4.012 9.184 -0.274) 10.026 18.296 ( -2.006 -14.741 -0.679) 14.892 18.813 ( 13.110 8.786 0.228) 15.784 19.273 ( 3.745 -9.346 10.607) 14.625 20.879 ( -8.330 5.341 -7.038) 12.143 23.460 ( -0.064 -0.449 -0.624) 0.771 ======================= Grid point 175 (50/56) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.126 ( 6.886 0.733 -0.000) 6.925 2.204 ( 5.047 -3.709 -0.000) 6.263 2.563 ( -0.165 0.579 -0.000) 0.602 2.799 ( -7.938 1.323 0.000) 8.048 2.835 ( -6.990 2.340 0.000) 7.371 3.492 ( 8.829 -4.933 -0.000) 10.113 3.961 ( 2.371 -1.733 -0.000) 2.937 4.034 ( -0.016 -0.988 0.000) 0.988 4.059 ( -1.862 3.158 -0.000) 3.666 4.991 ( 0.491 16.542 -0.000) 16.550 5.261 ( 2.856 -28.768 0.000) 28.909 5.831 ( 24.541 -2.024 -0.000) 24.624 6.904 ( -1.920 0.343 0.000) 1.951 7.287 ( -7.503 9.071 -0.000) 11.772 7.398 ( -8.488 -4.421 0.000) 9.570 7.903 ( 8.988 -1.019 -0.000) 9.045 7.995 ( 1.788 -1.346 -0.000) 2.238 9.044 ( -2.927 1.734 0.000) 3.402 10.342 ( 10.625 -7.875 -0.000) 13.225 11.190 ( 16.622 -14.695 -0.000) 22.187 11.504 ( -7.141 14.435 -0.000) 16.104 12.687 ( -8.471 1.028 0.000) 8.533 13.589 ( 1.284 5.897 -0.000) 6.035 13.761 ( -1.954 -5.010 0.000) 5.378 18.015 ( -5.541 8.124 -0.000) 9.834 18.150 ( -1.021 -12.639 0.000) 12.680 18.737 ( 17.312 7.733 -0.000) 18.961 19.177 ( 4.072 -9.334 0.000) 10.184 20.996 ( -9.619 3.642 0.000) 10.286 23.465 ( -1.101 0.787 0.000) 1.354 ======================= Grid point 184 (51/56) ======================= q-point: ( 0.55 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( 0.000 2.030 2.642) 3.332 2.260 ( -0.000 8.418 4.785) 9.683 2.559 ( -0.000 -2.735 -4.044) 4.882 2.575 ( 0.000 -0.107 -2.147) 2.150 2.603 ( 0.000 0.215 -3.498) 3.505 3.851 ( -0.000 -1.134 12.012) 12.065 3.884 ( 0.000 2.067 0.982) 2.289 3.915 ( -0.000 3.257 1.968) 3.805 4.220 ( 0.000 -9.763 -8.259) 12.788 4.228 ( -0.000 16.092 2.511) 16.287 6.039 ( -0.000 -15.012 10.735) 18.456 6.219 ( 0.000 0.604 13.774) 13.787 6.842 ( -0.000 1.183 -4.488) 4.642 6.889 ( 0.000 5.543 -7.021) 8.946 7.328 ( 0.000 0.661 -6.565) 6.599 8.018 ( 0.000 1.025 2.197) 2.425 8.089 ( 0.000 -1.896 4.463) 4.849 8.257 ( -0.000 20.650 0.865) 20.668 10.923 ( -0.000 -11.167 8.046) 13.764 11.091 ( 0.000 3.576 8.782) 9.482 12.199 ( 0.000 -19.109 -4.248) 19.576 12.496 ( 0.000 -0.013 -5.688) 5.688 13.204 ( -0.000 14.684 -2.444) 14.886 13.894 ( -0.000 -3.080 2.738) 4.121 17.646 ( -0.000 5.127 0.321) 5.137 18.569 ( -0.000 -11.426 -0.871) 11.459 18.785 ( 0.000 6.357 -0.729) 6.398 19.501 ( 0.000 -5.757 14.769) 15.852 20.639 ( 0.000 6.001 -10.175) 11.813 23.485 ( 0.000 -1.009 -1.064) 1.467 ======================= Grid point 185 (52/56) ======================= q-point: (-0.36 -0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.195 ( 3.412 2.717 -0.000) 4.362 2.436 ( 5.857 -5.190 -0.000) 7.826 2.464 ( -7.209 11.775 -0.000) 13.807 2.561 ( 0.087 0.201 -0.000) 0.218 2.625 ( -5.407 0.166 0.000) 5.409 3.857 ( 4.565 -7.711 0.000) 8.961 3.933 ( -1.705 3.355 -0.000) 3.763 3.983 ( -0.098 1.755 -0.000) 1.758 4.047 ( 0.442 -3.723 0.000) 3.749 4.476 ( -4.355 19.924 -0.000) 20.394 5.879 ( 0.425 -22.316 0.000) 22.320 6.249 ( 9.595 -0.042 -0.000) 9.595 6.843 ( -0.901 1.890 -0.000) 2.094 6.949 ( -4.384 7.649 -0.000) 8.817 7.311 ( -3.088 -0.443 0.000) 3.120 8.033 ( 1.583 1.117 -0.000) 1.937 8.076 ( 2.515 -2.339 -0.000) 3.435 8.566 ( -7.404 23.239 -0.000) 24.390 10.797 ( 3.623 -15.006 0.000) 15.437 11.198 ( -0.421 6.320 -0.000) 6.335 11.892 ( 10.903 -18.332 0.000) 21.329 12.500 ( -5.867 0.071 0.000) 5.867 13.363 ( -2.221 12.511 -0.000) 12.706 13.862 ( 0.511 -4.476 0.000) 4.505 17.730 ( -2.221 7.299 -0.000) 7.630 18.432 ( -1.776 -13.941 0.000) 14.053 18.828 ( 7.102 8.724 -0.000) 11.249 19.483 ( 2.720 -9.133 0.000) 9.529 20.685 ( -5.078 7.077 -0.000) 8.710 23.466 ( 0.226 -0.958 0.000) 0.984 ======================= Grid point 297 (53/56) ======================= q-point: ( 0.55 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( -0.000 3.484 6.217) 7.127 2.140 ( -0.000 0.361 10.777) 10.783 2.590 ( -0.000 -1.920 -2.008) 2.778 2.770 ( -0.000 5.550 -6.918) 8.869 2.803 ( -0.000 0.831 -9.883) 9.917 3.470 ( -0.000 -0.786 14.216) 14.238 3.906 ( -0.000 3.040 2.920) 4.215 3.973 ( -0.000 3.896 0.545) 3.934 4.176 ( -0.000 -7.492 -3.443) 8.245 4.624 ( 0.000 26.698 4.917) 27.147 5.362 ( -0.000 -15.372 13.632) 20.545 5.781 ( -0.000 2.307 26.337) 26.438 6.918 ( -0.000 -1.321 -2.658) 2.969 7.236 ( -0.000 8.457 -8.469) 11.968 7.477 ( -0.000 -7.096 -8.882) 11.369 7.915 ( -0.000 -1.098 7.587) 7.666 7.945 ( -0.000 2.558 4.901) 5.529 8.784 ( -0.000 22.456 -0.585) 22.463 10.384 ( -0.000 -9.676 14.043) 17.054 10.918 ( -0.000 9.277 16.936) 19.311 11.889 ( -0.000 -19.247 -7.227) 20.559 12.693 ( -0.000 0.186 -9.736) 9.737 13.595 ( 0.000 10.028 -5.442) 11.409 13.705 ( -0.000 -4.286 5.292) 6.811 17.827 ( -0.000 11.285 -0.591) 11.300 18.308 ( -0.000 -13.252 -2.473) 13.481 18.911 ( -0.000 -7.005 21.521) 22.633 18.971 ( -0.000 8.501 0.712) 8.531 21.008 ( -0.000 2.316 -11.120) 11.359 23.494 ( -0.000 -1.685 -2.304) 2.854 ======================= Grid point 298 (54/56) ======================= q-point: ( 0.64 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( 2.784 2.380 4.863) 6.088 2.227 ( 1.582 -1.816 6.949) 7.354 2.573 ( -0.634 -0.236 0.064) 0.679 2.707 ( -1.328 0.550 -7.555) 7.691 2.777 ( -4.134 3.163 -6.515) 8.339 3.554 ( 3.163 -2.295 7.950) 8.859 3.967 ( -0.158 1.828 2.053) 2.754 4.017 ( -0.653 2.679 0.315) 2.775 4.073 ( 0.523 -3.666 -2.682) 4.572 4.971 ( 0.270 26.440 2.605) 26.570 5.246 ( 0.687 -22.559 5.053) 23.128 6.019 ( 7.734 0.997 18.552) 20.124 6.888 ( -0.701 -0.196 -1.822) 1.962 7.241 ( -2.242 7.104 -7.654) 10.681 7.328 ( -4.578 -6.647 -7.267) 10.861 7.967 ( 3.130 0.044 5.546) 6.368 8.009 ( 0.957 0.448 3.764) 3.909 8.986 ( -0.758 9.952 0.256) 9.984 10.417 ( 1.174 -4.631 7.257) 8.688 11.154 ( 10.029 7.966 15.535) 20.134 11.646 ( -4.768 -11.964 -6.805) 14.567 12.601 ( -2.495 0.132 -7.801) 8.191 13.585 ( 7.112 2.546 2.681) 8.016 13.759 ( -7.692 -0.732 -3.092) 8.323 17.951 ( -1.716 10.434 -1.734) 10.715 18.145 ( -0.599 -11.058 -1.675) 11.200 19.012 ( 5.333 -2.764 11.995) 13.415 19.061 ( 4.415 3.409 6.222) 8.356 20.933 ( -5.544 0.762 -10.046) 11.499 23.462 ( -0.136 -0.665 -1.034) 1.237 ======================= Grid point 309 (55/56) ======================= q-point: ( 0.64 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( -0.000 3.388 3.456) 4.840 2.359 ( 0.000 -2.295 8.206) 8.521 2.572 ( -0.000 -0.211 -0.341) 0.401 2.604 ( 0.000 7.707 -7.096) 10.476 2.611 ( -0.000 0.449 -5.697) 5.714 3.729 ( -0.000 -8.556 7.773) 11.560 3.952 ( -0.000 3.165 1.111) 3.354 3.991 ( 0.000 2.759 0.981) 2.928 4.071 ( -0.000 -2.659 -4.958) 5.626 4.700 ( 0.000 25.037 1.757) 25.099 5.580 ( -0.000 -24.484 5.219) 25.034 6.234 ( -0.000 0.638 12.210) 12.227 6.862 ( 0.000 0.463 -1.666) 1.729 7.055 ( -0.000 8.534 -6.077) 10.476 7.295 ( -0.000 -4.302 -5.100) 6.672 8.038 ( -0.000 0.509 2.923) 2.967 8.053 ( -0.000 -0.833 3.196) 3.303 8.792 ( -0.000 22.196 0.492) 22.201 10.611 ( 0.000 -13.994 5.483) 15.030 11.231 ( 0.000 9.151 8.818) 12.708 11.768 ( -0.000 -18.243 -3.067) 18.499 12.496 ( -0.000 0.048 -6.029) 6.029 13.506 ( -0.000 11.703 -2.144) 11.898 13.790 ( 0.000 -6.217 2.027) 6.539 17.815 ( 0.000 9.598 -0.342) 9.605 18.270 ( -0.000 -13.818 -0.856) 13.844 18.982 ( -0.000 10.722 0.244) 10.725 19.314 ( -0.000 -10.411 11.572) 15.566 20.769 ( -0.000 4.326 -7.734) 8.862 23.460 ( -0.000 -0.934 -0.746) 1.196 ======================= Grid point 310 (56/56) ======================= q-point: (-0.27 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 2.71e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.273 ( 5.044 4.073 -0.000) 6.484 2.325 ( 4.981 -4.522 -0.000) 6.728 2.566 ( 0.199 0.254 -0.000) 0.322 2.621 ( -6.556 -0.413 0.000) 6.569 2.677 ( -5.486 4.307 0.000) 6.975 3.655 ( 4.685 -4.734 0.000) 6.660 3.999 ( 0.874 -0.661 -0.000) 1.096 4.003 ( -2.205 2.037 0.000) 3.002 4.043 ( 0.326 0.575 -0.000) 0.661 5.001 ( 0.284 25.812 -0.000) 25.814 5.304 ( 0.961 -27.558 0.000) 27.575 6.245 ( 10.680 -0.323 -0.000) 10.685 6.864 ( -1.136 0.258 0.000) 1.165 7.141 ( -4.176 8.626 -0.000) 9.584 7.233 ( -4.921 -6.410 0.000) 8.081 8.044 ( 3.316 -0.474 -0.000) 3.349 8.048 ( 1.957 0.130 -0.000) 1.961 8.991 ( -1.482 8.341 -0.000) 8.472 10.495 ( 3.087 -7.006 0.000) 7.656 11.412 ( -1.544 12.905 -0.000) 12.997 11.507 ( 9.342 -15.224 0.000) 17.862 12.498 ( -6.335 -0.120 0.000) 6.336 13.613 ( 0.669 9.566 -0.000) 9.589 13.725 ( -0.940 -7.833 0.000) 7.889 17.930 ( -1.935 8.323 -0.000) 8.545 18.127 ( -0.624 -10.320 0.000) 10.339 19.061 ( 9.051 11.458 -0.000) 14.602 19.242 ( 1.524 -11.782 0.000) 11.881 20.797 ( -6.098 2.124 0.000) 6.458 23.451 ( -0.261 -0.181 0.000) 0.318 =================== 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 3/39930 10.0 3230.353 3230.353 3230.353 -0.000 0.000 0.000 3/39930 20.0 420.832 420.832 420.832 -0.000 -0.000 0.000 3/39930 30.0 122.868 122.868 122.868 -0.000 -0.000 0.000 3/39930 40.0 60.212 60.212 60.212 -0.000 -0.000 0.000 3/39930 50.0 37.215 37.215 37.215 -0.000 -0.000 0.000 3/39930 60.0 26.019 26.019 26.019 -0.000 -0.000 0.000 3/39930 70.0 19.685 19.685 19.685 -0.000 -0.000 0.000 3/39930 80.0 15.737 15.737 15.737 -0.000 -0.000 0.000 3/39930 90.0 13.094 13.094 13.094 -0.000 -0.000 0.000 3/39930 100.0 11.223 11.223 11.223 -0.000 -0.000 0.000 3/39930 110.0 9.838 9.838 9.838 -0.000 -0.000 0.000 3/39930 120.0 8.776 8.776 8.776 -0.000 -0.000 0.000 3/39930 130.0 7.935 7.935 7.935 -0.000 -0.000 0.000 3/39930 140.0 7.254 7.254 7.254 -0.000 -0.000 0.000 3/39930 150.0 6.690 6.690 6.690 -0.000 -0.000 0.000 3/39930 160.0 6.214 6.214 6.214 -0.000 -0.000 0.000 3/39930 170.0 5.808 5.808 5.808 -0.000 -0.000 0.000 3/39930 180.0 5.455 5.455 5.455 -0.000 -0.000 0.000 3/39930 190.0 5.146 5.146 5.146 -0.000 -0.000 0.000 3/39930 200.0 4.872 4.872 4.872 -0.000 -0.000 0.000 3/39930 210.0 4.628 4.628 4.628 -0.000 -0.000 0.000 3/39930 220.0 4.409 4.409 4.409 -0.000 -0.000 0.000 3/39930 230.0 4.211 4.211 4.211 -0.000 -0.000 0.000 3/39930 240.0 4.031 4.031 4.031 -0.000 -0.000 0.000 3/39930 250.0 3.866 3.866 3.866 -0.000 -0.000 0.000 3/39930 260.0 3.715 3.715 3.715 -0.000 -0.000 0.000 3/39930 270.0 3.575 3.575 3.575 -0.000 -0.000 0.000 3/39930 280.0 3.446 3.446 3.446 -0.000 -0.000 0.000 3/39930 290.0 3.327 3.327 3.327 -0.000 -0.000 0.000 3/39930 300.0 3.215 3.215 3.215 -0.000 -0.000 0.000 3/39930 310.0 3.111 3.111 3.111 -0.000 -0.000 0.000 3/39930 320.0 3.014 3.014 3.014 -0.000 -0.000 0.000 3/39930 330.0 2.922 2.922 2.922 -0.000 -0.000 0.000 3/39930 340.0 2.837 2.837 2.837 -0.000 -0.000 0.000 3/39930 350.0 2.756 2.756 2.756 -0.000 -0.000 0.000 3/39930 360.0 2.679 2.679 2.679 -0.000 -0.000 0.000 3/39930 370.0 2.607 2.607 2.607 -0.000 -0.000 0.000 3/39930 380.0 2.539 2.539 2.539 -0.000 -0.000 0.000 3/39930 390.0 2.474 2.474 2.474 -0.000 -0.000 0.000 3/39930 400.0 2.413 2.413 2.413 -0.000 -0.000 0.000 3/39930 410.0 2.354 2.354 2.354 -0.000 -0.000 0.000 3/39930 420.0 2.299 2.299 2.299 -0.000 -0.000 0.000 3/39930 430.0 2.245 2.245 2.245 -0.000 -0.000 0.000 3/39930 440.0 2.195 2.195 2.195 -0.000 -0.000 0.000 3/39930 450.0 2.146 2.146 2.146 -0.000 -0.000 0.000 3/39930 460.0 2.100 2.100 2.100 -0.000 -0.000 0.000 3/39930 470.0 2.056 2.056 2.056 -0.000 -0.000 0.000 3/39930 480.0 2.013 2.013 2.013 -0.000 -0.000 0.000 3/39930 490.0 1.972 1.972 1.972 -0.000 -0.000 0.000 3/39930 500.0 1.933 1.933 1.933 -0.000 -0.000 0.000 3/39930 510.0 1.895 1.895 1.895 -0.000 -0.000 0.000 3/39930 520.0 1.859 1.859 1.859 -0.000 -0.000 0.000 3/39930 530.0 1.824 1.824 1.824 -0.000 -0.000 0.000 3/39930 540.0 1.791 1.791 1.791 -0.000 -0.000 0.000 3/39930 550.0 1.759 1.759 1.759 -0.000 -0.000 0.000 3/39930 560.0 1.727 1.727 1.727 -0.000 -0.000 0.000 3/39930 570.0 1.697 1.697 1.697 -0.000 -0.000 0.000 3/39930 580.0 1.668 1.668 1.668 -0.000 -0.000 0.000 3/39930 590.0 1.640 1.640 1.640 -0.000 -0.000 0.000 3/39930 600.0 1.613 1.613 1.613 -0.000 -0.000 0.000 3/39930 610.0 1.587 1.587 1.587 -0.000 -0.000 0.000 3/39930 620.0 1.561 1.561 1.561 -0.000 -0.000 0.000 3/39930 630.0 1.537 1.537 1.537 -0.000 -0.000 0.000 3/39930 640.0 1.513 1.513 1.513 -0.000 -0.000 0.000 3/39930 650.0 1.490 1.490 1.490 -0.000 -0.000 0.000 3/39930 660.0 1.467 1.467 1.467 -0.000 -0.000 0.000 3/39930 670.0 1.445 1.445 1.445 -0.000 -0.000 0.000 3/39930 680.0 1.424 1.424 1.424 -0.000 -0.000 0.000 3/39930 690.0 1.404 1.404 1.404 -0.000 -0.000 0.000 3/39930 700.0 1.384 1.384 1.384 -0.000 -0.000 0.000 3/39930 710.0 1.364 1.364 1.364 -0.000 -0.000 0.000 3/39930 720.0 1.346 1.346 1.346 -0.000 -0.000 0.000 3/39930 730.0 1.327 1.327 1.327 -0.000 -0.000 0.000 3/39930 740.0 1.309 1.309 1.309 -0.000 -0.000 0.000 3/39930 750.0 1.292 1.292 1.292 -0.000 -0.000 0.000 3/39930 760.0 1.275 1.275 1.275 -0.000 -0.000 0.000 3/39930 770.0 1.259 1.259 1.259 -0.000 -0.000 0.000 3/39930 780.0 1.243 1.243 1.243 -0.000 -0.000 0.000 3/39930 790.0 1.227 1.227 1.227 -0.000 -0.000 0.000 3/39930 800.0 1.212 1.212 1.212 -0.000 -0.000 0.000 3/39930 810.0 1.197 1.197 1.197 -0.000 -0.000 0.000 3/39930 820.0 1.182 1.182 1.182 -0.000 -0.000 0.000 3/39930 830.0 1.168 1.168 1.168 -0.000 -0.000 0.000 3/39930 840.0 1.154 1.154 1.154 -0.000 -0.000 0.000 3/39930 850.0 1.141 1.141 1.141 -0.000 -0.000 0.000 3/39930 860.0 1.128 1.128 1.128 -0.000 -0.000 0.000 3/39930 870.0 1.115 1.115 1.115 -0.000 -0.000 0.000 3/39930 880.0 1.102 1.102 1.102 -0.000 -0.000 0.000 3/39930 890.0 1.090 1.090 1.090 -0.000 -0.000 0.000 3/39930 900.0 1.078 1.078 1.078 -0.000 -0.000 0.000 3/39930 910.0 1.066 1.066 1.066 -0.000 -0.000 0.000 3/39930 920.0 1.054 1.054 1.054 -0.000 -0.000 0.000 3/39930 930.0 1.043 1.043 1.043 -0.000 -0.000 0.000 3/39930 940.0 1.032 1.032 1.032 -0.000 -0.000 0.000 3/39930 950.0 1.021 1.021 1.021 -0.000 -0.000 0.000 3/39930 960.0 1.011 1.011 1.011 -0.000 -0.000 0.000 3/39930 970.0 1.000 1.000 1.000 -0.000 -0.000 0.000 3/39930 980.0 0.990 0.990 0.990 -0.000 -0.000 0.000 3/39930 990.0 0.980 0.980 0.980 -0.000 -0.000 0.000 3/39930 1000.0 0.970 0.970 0.970 -0.000 -0.000 0.000 3/39930 Thermal conductivity related properties were written into "kappa-m111111.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:26:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|