----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:32:19]------------------------- 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 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.457949985000001 4.457949985000001 4.452695720000000 b 4.457949985000001 -4.457949985000001 4.452695720000000 c 4.457949985000001 4.457949985000001 -4.452695720000000 Atomic positions (fractional): *1 Nd 0.87500000000000 0.25217603755077 0.87717603755077 144.242 2 Nd 0.37500000000000 0.99782396244923 0.12282396244923 144.242 3 Nd 0.74782396244923 0.62500000000000 0.62282396244923 144.242 4 Nd 0.00217603755077 0.12500000000000 0.37717603755077 144.242 *5 Se 0.63287420506329 0.88377073491452 0.40595263802898 78.960 6 Se 0.11712579493671 0.02307843296570 0.75089652985124 78.960 7 Se 0.63377073491452 0.88287420506329 0.90595263802898 78.960 8 Se 0.77307843296570 0.36712579493671 0.25089652985124 78.960 9 Se 0.27218190311446 0.36622926508548 0.24910347014876 78.960 10 Se 0.97692156703430 0.72781809688554 0.09404736197102 78.960 11 Se 0.11622926508548 0.52218190311446 0.74910347014876 78.960 12 Se 0.47781809688554 0.22692156703430 0.59404736197102 78.960 *13 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 14 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.915899970000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.915899970000002 0.000000000000000 c 0.000000000000000 0.000000000000000 8.905391440000001 Atomic positions (fractional): *1 Nd 0.12717603755077 0.75000000000000 0.12500000000000 144.242 > 1 2 Nd 0.37282396244923 0.75000000000000 0.62500000000000 144.242 > 2 3 Nd 0.25000000000000 0.37282396244923 0.37500000000000 144.242 > 3 4 Nd 0.25000000000000 0.12717603755077 0.87500000000000 144.242 > 4 5 Nd 0.62717603755077 0.25000000000000 0.62500000000000 144.242 > 1 6 Nd 0.87282396244923 0.25000000000000 0.12500000000000 144.242 > 2 7 Nd 0.75000000000000 0.87282396244923 0.87500000000000 144.242 > 3 8 Nd 0.75000000000000 0.62717603755077 0.37500000000000 144.242 > 4 *9 Se 0.32842458394011 0.07752805408887 0.55534615097441 78.960 > 5 10 Se 0.32842458394011 0.42247194591113 0.69465384902559 78.960 > 6 11 Se 0.57752805408887 0.32842458394011 0.30534615097441 78.960 > 7 12 Se 0.92247194591113 0.32842458394011 0.44465384902559 78.960 > 8 13 Se 0.17157541605989 0.07752805408887 0.19465384902559 78.960 > 9 14 Se 0.92247194591113 0.17157541605989 0.80534615097441 78.960 > 10 15 Se 0.57752805408887 0.17157541605989 0.94465384902559 78.960 > 11 16 Se 0.17157541605989 0.42247194591113 0.05534615097441 78.960 > 12 17 Se 0.82842458394011 0.57752805408887 0.05534615097441 78.960 > 5 18 Se 0.82842458394011 0.92247194591113 0.19465384902559 78.960 > 6 19 Se 0.07752805408887 0.82842458394011 0.80534615097441 78.960 > 7 20 Se 0.42247194591113 0.82842458394011 0.94465384902559 78.960 > 8 21 Se 0.67157541605989 0.57752805408887 0.69465384902559 78.960 > 9 22 Se 0.42247194591113 0.67157541605989 0.30534615097441 78.960 > 10 23 Se 0.07752805408887 0.67157541605989 0.44465384902559 78.960 > 11 24 Se 0.67157541605989 0.92247194591113 0.55534615097441 78.960 > 12 *25 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 13 26 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 14 27 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 13 28 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.915899970000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.915899970000002 0.000000000000000 c 0.000000000000000 0.000000000000000 17.810782880000001 Atomic positions (fractional): *1 Nd 0.12717603755077 0.75000000000000 0.06250000000000 144.242 > 1 2 Nd 0.12717603755077 0.75000000000000 0.56250000000000 144.242 > 1 3 Nd 0.37282396244923 0.75000000000000 0.31250000000000 144.242 > 2 4 Nd 0.37282396244923 0.75000000000000 0.81250000000000 144.242 > 2 5 Nd 0.25000000000000 0.37282396244923 0.18750000000000 144.242 > 3 6 Nd 0.25000000000000 0.37282396244923 0.68750000000000 144.242 > 3 7 Nd 0.25000000000000 0.12717603755077 0.43750000000000 144.242 > 4 8 Nd 0.25000000000000 0.12717603755077 0.93750000000000 144.242 > 4 9 Nd 0.62717603755077 0.25000000000000 0.31250000000000 144.242 > 1 10 Nd 0.62717603755077 0.25000000000000 0.81250000000000 144.242 > 1 11 Nd 0.87282396244923 0.25000000000000 0.06250000000000 144.242 > 2 12 Nd 0.87282396244923 0.25000000000000 0.56250000000000 144.242 > 2 13 Nd 0.75000000000000 0.87282396244923 0.43750000000000 144.242 > 3 14 Nd 0.75000000000000 0.87282396244923 0.93750000000000 144.242 > 3 15 Nd 0.75000000000000 0.62717603755077 0.18750000000000 144.242 > 4 16 Nd 0.75000000000000 0.62717603755077 0.68750000000000 144.242 > 4 *17 Se 0.32842458394011 0.07752805408887 0.27767307548721 78.960 > 5 18 Se 0.32842458394011 0.07752805408887 0.77767307548721 78.960 > 5 19 Se 0.32842458394011 0.42247194591113 0.34732692451279 78.960 > 6 20 Se 0.32842458394011 0.42247194591113 0.84732692451279 78.960 > 6 21 Se 0.57752805408887 0.32842458394011 0.15267307548721 78.960 > 7 22 Se 0.57752805408887 0.32842458394011 0.65267307548721 78.960 > 7 23 Se 0.92247194591113 0.32842458394011 0.22232692451279 78.960 > 8 24 Se 0.92247194591113 0.32842458394011 0.72232692451279 78.960 > 8 25 Se 0.17157541605989 0.07752805408887 0.09732692451279 78.960 > 9 26 Se 0.17157541605989 0.07752805408887 0.59732692451279 78.960 > 9 27 Se 0.92247194591113 0.17157541605989 0.40267307548721 78.960 > 10 28 Se 0.92247194591113 0.17157541605989 0.90267307548721 78.960 > 10 29 Se 0.57752805408887 0.17157541605989 0.47232692451279 78.960 > 11 30 Se 0.57752805408887 0.17157541605989 0.97232692451279 78.960 > 11 31 Se 0.17157541605989 0.42247194591113 0.02767307548721 78.960 > 12 32 Se 0.17157541605989 0.42247194591113 0.52767307548721 78.960 > 12 33 Se 0.82842458394011 0.57752805408887 0.02767307548721 78.960 > 5 34 Se 0.82842458394011 0.57752805408887 0.52767307548721 78.960 > 5 35 Se 0.82842458394011 0.92247194591113 0.09732692451279 78.960 > 6 36 Se 0.82842458394011 0.92247194591113 0.59732692451279 78.960 > 6 37 Se 0.07752805408887 0.82842458394011 0.40267307548721 78.960 > 7 38 Se 0.07752805408887 0.82842458394011 0.90267307548721 78.960 > 7 39 Se 0.42247194591113 0.82842458394011 0.47232692451279 78.960 > 8 40 Se 0.42247194591113 0.82842458394011 0.97232692451279 78.960 > 8 41 Se 0.67157541605989 0.57752805408887 0.34732692451279 78.960 > 9 42 Se 0.67157541605989 0.57752805408887 0.84732692451279 78.960 > 9 43 Se 0.42247194591113 0.67157541605989 0.15267307548721 78.960 > 10 44 Se 0.42247194591113 0.67157541605989 0.65267307548721 78.960 > 10 45 Se 0.07752805408887 0.67157541605989 0.22232692451279 78.960 > 11 46 Se 0.07752805408887 0.67157541605989 0.72232692451279 78.960 > 11 47 Se 0.67157541605989 0.92247194591113 0.27767307548721 78.960 > 12 48 Se 0.67157541605989 0.92247194591113 0.77767307548721 78.960 > 12 *49 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 13 50 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 13 51 Sr 0.00000000000000 0.50000000000000 0.37500000000000 87.620 > 14 52 Sr 0.00000000000000 0.50000000000000 0.87500000000000 87.620 > 14 53 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 13 54 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 13 55 Sr 0.50000000000000 0.00000000000000 0.12500000000000 87.620 > 14 56 Sr 0.50000000000000 0.00000000000000 0.62500000000000 87.620 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5908944 0.0000000 0.0000000 0.0000000 9.5908944 0.0000000 0.0000000 0.0000000 9.2094140 -------------------------- Born effective charges -------------------------- 1 Nd 3.9041971 0.0000000 -0.0000000 0.0000000 4.2573275 -0.4273415 -0.0000000 -0.3792328 3.8407203 2 Nd 3.9041971 0.0000000 -0.0000000 0.0000000 4.2573275 0.4273415 -0.0000000 0.3792328 3.8407203 3 Nd 4.2573275 0.0000000 0.4273415 0.0000000 3.9041971 0.0000000 0.3792328 -0.0000000 3.8407203 4 Nd 4.2573275 0.0000000 -0.4273415 0.0000000 3.9041971 0.0000000 -0.3792328 -0.0000000 3.8407203 5 Se -2.3014036 -0.2039980 0.1737971 -0.1413773 -2.9852176 0.2994320 0.0757734 0.4121822 -2.6479204 6 Se -2.3014036 0.2039980 -0.1737971 0.1413773 -2.9852176 0.2994320 -0.0757734 0.4121822 -2.6479204 7 Se -2.9852176 -0.1413773 0.2994320 -0.2039980 -2.3014036 0.1737971 0.4121822 0.0757734 -2.6479204 8 Se -2.9852176 0.1413773 0.2994320 0.2039980 -2.3014036 -0.1737971 0.4121822 -0.0757734 -2.6479204 9 Se -2.3014036 0.2039980 0.1737971 0.1413773 -2.9852176 -0.2994320 0.0757734 -0.4121822 -2.6479204 10 Se -2.9852176 -0.1413773 -0.2994320 -0.2039980 -2.3014036 -0.1737971 -0.4121822 -0.0757734 -2.6479204 11 Se -2.9852176 0.1413773 -0.2994320 0.2039980 -2.3014036 0.1737971 -0.4121822 0.0757734 -2.6479204 12 Se -2.3014036 -0.2039980 -0.1737971 -0.1413773 -2.9852176 -0.2994320 -0.0757734 -0.4121822 -2.6479204 13 Sr 2.4117176 -0.0999495 -0.0000000 0.0999495 2.4117176 0.0000000 -0.0000000 -0.0000000 2.9102410 14 Sr 2.4117176 0.0999495 -0.0000000 -0.0999495 2.4117176 0.0000000 -0.0000000 -0.0000000 2.9102410 ---------------------------------------------------------------------------- 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: 168/168 Permutation basis: 4326/4326 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 474 Number of blocks in projector: 474 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 63 Use standard eigh solver. Tree of FC basis block matrices: - (474, 457), data: False |-- (63, 60), data: True |-- (96, 93), data: True |-- (123, 118), data: True |-- (192, 186), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 240 - Time: 0.227 Solver_block: 200 / 240 - Time: 0.270 Solver_block: 240 / 240 - Time: 0.139 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.726 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 168/168 Permutation basis: 4326/4326 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 474 Number of blocks in projector: 474 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 63 Use standard eigh solver. Tree of FC basis block matrices: - (474, 457), data: False |-- (63, 60), data: True |-- (96, 93), data: True |-- (123, 118), data: True |-- (192, 186), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:32:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:32:27]------------------------- 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 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.457949985000001 4.457949985000001 4.452695720000000 b 4.457949985000001 -4.457949985000001 4.452695720000000 c 4.457949985000001 4.457949985000001 -4.452695720000000 Atomic positions (fractional): 1 Nd 0.87500000000000 0.25217603755077 0.87717603755077 144.242 2 Nd 0.37500000000000 0.99782396244923 0.12282396244923 144.242 3 Nd 0.74782396244923 0.62500000000000 0.62282396244923 144.242 4 Nd 0.00217603755077 0.12500000000000 0.37717603755077 144.242 5 Se 0.63287420506329 0.88377073491452 0.40595263802898 78.960 6 Se 0.11712579493671 0.02307843296570 0.75089652985124 78.960 7 Se 0.63377073491452 0.88287420506329 0.90595263802898 78.960 8 Se 0.77307843296570 0.36712579493671 0.25089652985124 78.960 9 Se 0.27218190311446 0.36622926508548 0.24910347014876 78.960 10 Se 0.97692156703430 0.72781809688554 0.09404736197102 78.960 11 Se 0.11622926508548 0.52218190311446 0.74910347014876 78.960 12 Se 0.47781809688554 0.22692156703430 0.59404736197102 78.960 13 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 14 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.915899970000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.915899970000002 0.000000000000000 c 0.000000000000000 0.000000000000000 17.810782880000001 Atomic positions (fractional): 1 Nd 0.12717603755077 0.75000000000000 0.06250000000000 144.242 > 1 2 Nd 0.12717603755077 0.75000000000000 0.56250000000000 144.242 > 1 3 Nd 0.37282396244923 0.75000000000000 0.31250000000000 144.242 > 3 4 Nd 0.37282396244923 0.75000000000000 0.81250000000000 144.242 > 3 5 Nd 0.25000000000000 0.37282396244923 0.18750000000000 144.242 > 5 6 Nd 0.25000000000000 0.37282396244923 0.68750000000000 144.242 > 5 7 Nd 0.25000000000000 0.12717603755077 0.43750000000000 144.242 > 7 8 Nd 0.25000000000000 0.12717603755077 0.93750000000000 144.242 > 7 9 Nd 0.62717603755077 0.25000000000000 0.31250000000000 144.242 > 1 10 Nd 0.62717603755077 0.25000000000000 0.81250000000000 144.242 > 1 11 Nd 0.87282396244923 0.25000000000000 0.06250000000000 144.242 > 3 12 Nd 0.87282396244923 0.25000000000000 0.56250000000000 144.242 > 3 13 Nd 0.75000000000000 0.87282396244923 0.43750000000000 144.242 > 5 14 Nd 0.75000000000000 0.87282396244923 0.93750000000000 144.242 > 5 15 Nd 0.75000000000000 0.62717603755077 0.18750000000000 144.242 > 7 16 Nd 0.75000000000000 0.62717603755077 0.68750000000000 144.242 > 7 17 Se 0.32842458394011 0.07752805408887 0.27767307548721 78.960 > 17 18 Se 0.32842458394011 0.07752805408887 0.77767307548721 78.960 > 17 19 Se 0.32842458394011 0.42247194591113 0.34732692451279 78.960 > 19 20 Se 0.32842458394011 0.42247194591113 0.84732692451279 78.960 > 19 21 Se 0.57752805408887 0.32842458394011 0.15267307548721 78.960 > 21 22 Se 0.57752805408887 0.32842458394011 0.65267307548721 78.960 > 21 23 Se 0.92247194591113 0.32842458394011 0.22232692451279 78.960 > 23 24 Se 0.92247194591113 0.32842458394011 0.72232692451279 78.960 > 23 25 Se 0.17157541605989 0.07752805408887 0.09732692451279 78.960 > 25 26 Se 0.17157541605989 0.07752805408887 0.59732692451279 78.960 > 25 27 Se 0.92247194591113 0.17157541605989 0.40267307548721 78.960 > 27 28 Se 0.92247194591113 0.17157541605989 0.90267307548721 78.960 > 27 29 Se 0.57752805408887 0.17157541605989 0.47232692451279 78.960 > 29 30 Se 0.57752805408887 0.17157541605989 0.97232692451279 78.960 > 29 31 Se 0.17157541605989 0.42247194591113 0.02767307548721 78.960 > 31 32 Se 0.17157541605989 0.42247194591113 0.52767307548721 78.960 > 31 33 Se 0.82842458394011 0.57752805408887 0.02767307548721 78.960 > 17 34 Se 0.82842458394011 0.57752805408887 0.52767307548721 78.960 > 17 35 Se 0.82842458394011 0.92247194591113 0.09732692451279 78.960 > 19 36 Se 0.82842458394011 0.92247194591113 0.59732692451279 78.960 > 19 37 Se 0.07752805408887 0.82842458394011 0.40267307548721 78.960 > 21 38 Se 0.07752805408887 0.82842458394011 0.90267307548721 78.960 > 21 39 Se 0.42247194591113 0.82842458394011 0.47232692451279 78.960 > 23 40 Se 0.42247194591113 0.82842458394011 0.97232692451279 78.960 > 23 41 Se 0.67157541605989 0.57752805408887 0.34732692451279 78.960 > 25 42 Se 0.67157541605989 0.57752805408887 0.84732692451279 78.960 > 25 43 Se 0.42247194591113 0.67157541605989 0.15267307548721 78.960 > 27 44 Se 0.42247194591113 0.67157541605989 0.65267307548721 78.960 > 27 45 Se 0.07752805408887 0.67157541605989 0.22232692451279 78.960 > 29 46 Se 0.07752805408887 0.67157541605989 0.72232692451279 78.960 > 29 47 Se 0.67157541605989 0.92247194591113 0.27767307548721 78.960 > 31 48 Se 0.67157541605989 0.92247194591113 0.77767307548721 78.960 > 31 49 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 49 50 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 49 51 Sr 0.00000000000000 0.50000000000000 0.37500000000000 87.620 > 51 52 Sr 0.00000000000000 0.50000000000000 0.87500000000000 87.620 > 51 53 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 49 54 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 49 55 Sr 0.50000000000000 0.00000000000000 0.12500000000000 87.620 > 51 56 Sr 0.50000000000000 0.00000000000000 0.62500000000000 87.620 > 51 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5908944 0.0000000 0.0000000 0.0000000 9.5908944 0.0000000 0.0000000 0.0000000 9.2094140 -------------------------- Born effective charges -------------------------- 1 Nd 3.9041971 0.0000000 -0.0000000 0.0000000 4.2573275 -0.4273415 -0.0000000 -0.3792328 3.8407203 2 Nd 3.9041971 0.0000000 -0.0000000 0.0000000 4.2573275 0.4273415 -0.0000000 0.3792328 3.8407203 3 Nd 4.2573275 0.0000000 0.4273415 0.0000000 3.9041971 0.0000000 0.3792328 -0.0000000 3.8407203 4 Nd 4.2573275 0.0000000 -0.4273415 0.0000000 3.9041971 0.0000000 -0.3792328 -0.0000000 3.8407203 5 Se -2.3014036 -0.2039980 0.1737971 -0.1413773 -2.9852176 0.2994320 0.0757734 0.4121822 -2.6479204 6 Se -2.3014036 0.2039980 -0.1737971 0.1413773 -2.9852176 0.2994320 -0.0757734 0.4121822 -2.6479204 7 Se -2.9852176 -0.1413773 0.2994320 -0.2039980 -2.3014036 0.1737971 0.4121822 0.0757734 -2.6479204 8 Se -2.9852176 0.1413773 0.2994320 0.2039980 -2.3014036 -0.1737971 0.4121822 -0.0757734 -2.6479204 9 Se -2.3014036 0.2039980 0.1737971 0.1413773 -2.9852176 -0.2994320 0.0757734 -0.4121822 -2.6479204 10 Se -2.9852176 -0.1413773 -0.2994320 -0.2039980 -2.3014036 -0.1737971 -0.4121822 -0.0757734 -2.6479204 11 Se -2.9852176 0.1413773 -0.2994320 0.2039980 -2.3014036 0.1737971 -0.4121822 0.0757734 -2.6479204 12 Se -2.3014036 -0.2039980 -0.1737971 -0.1413773 -2.9852176 -0.2994320 -0.0757734 -0.4121822 -2.6479204 13 Sr 2.4117176 -0.0999495 -0.0000000 0.0999495 2.4117176 0.0000000 -0.0000000 -0.0000000 2.9102410 14 Sr 2.4117176 0.0999495 -0.0000000 -0.0999495 2.4117176 0.0000000 -0.0000000 -0.0000000 2.9102410 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:32:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:32:32]------------------------- 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 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.457949985000001 4.457949985000001 4.452695720000000 b 4.457949985000001 -4.457949985000001 4.452695720000000 c 4.457949985000001 4.457949985000001 -4.452695720000000 Atomic positions (fractional): 1 Nd 0.87500000000000 0.25217603755077 0.87717603755077 144.242 2 Nd 0.37500000000000 0.99782396244923 0.12282396244923 144.242 3 Nd 0.74782396244923 0.62500000000000 0.62282396244923 144.242 4 Nd 0.00217603755077 0.12500000000000 0.37717603755077 144.242 5 Se 0.63287420506329 0.88377073491452 0.40595263802898 78.960 6 Se 0.11712579493671 0.02307843296570 0.75089652985124 78.960 7 Se 0.63377073491452 0.88287420506329 0.90595263802898 78.960 8 Se 0.77307843296570 0.36712579493671 0.25089652985124 78.960 9 Se 0.27218190311446 0.36622926508548 0.24910347014876 78.960 10 Se 0.97692156703430 0.72781809688554 0.09404736197102 78.960 11 Se 0.11622926508548 0.52218190311446 0.74910347014876 78.960 12 Se 0.47781809688554 0.22692156703430 0.59404736197102 78.960 13 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 14 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.915899970000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.915899970000002 0.000000000000000 c 0.000000000000000 0.000000000000000 17.810782880000001 Atomic positions (fractional): 1 Nd 0.12717603755077 0.75000000000000 0.06250000000000 144.242 > 1 2 Nd 0.12717603755077 0.75000000000000 0.56250000000000 144.242 > 1 3 Nd 0.37282396244923 0.75000000000000 0.31250000000000 144.242 > 3 4 Nd 0.37282396244923 0.75000000000000 0.81250000000000 144.242 > 3 5 Nd 0.25000000000000 0.37282396244923 0.18750000000000 144.242 > 5 6 Nd 0.25000000000000 0.37282396244923 0.68750000000000 144.242 > 5 7 Nd 0.25000000000000 0.12717603755077 0.43750000000000 144.242 > 7 8 Nd 0.25000000000000 0.12717603755077 0.93750000000000 144.242 > 7 9 Nd 0.62717603755077 0.25000000000000 0.31250000000000 144.242 > 1 10 Nd 0.62717603755077 0.25000000000000 0.81250000000000 144.242 > 1 11 Nd 0.87282396244923 0.25000000000000 0.06250000000000 144.242 > 3 12 Nd 0.87282396244923 0.25000000000000 0.56250000000000 144.242 > 3 13 Nd 0.75000000000000 0.87282396244923 0.43750000000000 144.242 > 5 14 Nd 0.75000000000000 0.87282396244923 0.93750000000000 144.242 > 5 15 Nd 0.75000000000000 0.62717603755077 0.18750000000000 144.242 > 7 16 Nd 0.75000000000000 0.62717603755077 0.68750000000000 144.242 > 7 17 Se 0.32842458394011 0.07752805408887 0.27767307548721 78.960 > 17 18 Se 0.32842458394011 0.07752805408887 0.77767307548721 78.960 > 17 19 Se 0.32842458394011 0.42247194591113 0.34732692451279 78.960 > 19 20 Se 0.32842458394011 0.42247194591113 0.84732692451279 78.960 > 19 21 Se 0.57752805408887 0.32842458394011 0.15267307548721 78.960 > 21 22 Se 0.57752805408887 0.32842458394011 0.65267307548721 78.960 > 21 23 Se 0.92247194591113 0.32842458394011 0.22232692451279 78.960 > 23 24 Se 0.92247194591113 0.32842458394011 0.72232692451279 78.960 > 23 25 Se 0.17157541605989 0.07752805408887 0.09732692451279 78.960 > 25 26 Se 0.17157541605989 0.07752805408887 0.59732692451279 78.960 > 25 27 Se 0.92247194591113 0.17157541605989 0.40267307548721 78.960 > 27 28 Se 0.92247194591113 0.17157541605989 0.90267307548721 78.960 > 27 29 Se 0.57752805408887 0.17157541605989 0.47232692451279 78.960 > 29 30 Se 0.57752805408887 0.17157541605989 0.97232692451279 78.960 > 29 31 Se 0.17157541605989 0.42247194591113 0.02767307548721 78.960 > 31 32 Se 0.17157541605989 0.42247194591113 0.52767307548721 78.960 > 31 33 Se 0.82842458394011 0.57752805408887 0.02767307548721 78.960 > 17 34 Se 0.82842458394011 0.57752805408887 0.52767307548721 78.960 > 17 35 Se 0.82842458394011 0.92247194591113 0.09732692451279 78.960 > 19 36 Se 0.82842458394011 0.92247194591113 0.59732692451279 78.960 > 19 37 Se 0.07752805408887 0.82842458394011 0.40267307548721 78.960 > 21 38 Se 0.07752805408887 0.82842458394011 0.90267307548721 78.960 > 21 39 Se 0.42247194591113 0.82842458394011 0.47232692451279 78.960 > 23 40 Se 0.42247194591113 0.82842458394011 0.97232692451279 78.960 > 23 41 Se 0.67157541605989 0.57752805408887 0.34732692451279 78.960 > 25 42 Se 0.67157541605989 0.57752805408887 0.84732692451279 78.960 > 25 43 Se 0.42247194591113 0.67157541605989 0.15267307548721 78.960 > 27 44 Se 0.42247194591113 0.67157541605989 0.65267307548721 78.960 > 27 45 Se 0.07752805408887 0.67157541605989 0.22232692451279 78.960 > 29 46 Se 0.07752805408887 0.67157541605989 0.72232692451279 78.960 > 29 47 Se 0.67157541605989 0.92247194591113 0.27767307548721 78.960 > 31 48 Se 0.67157541605989 0.92247194591113 0.77767307548721 78.960 > 31 49 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 49 50 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 49 51 Sr 0.00000000000000 0.50000000000000 0.37500000000000 87.620 > 51 52 Sr 0.00000000000000 0.50000000000000 0.87500000000000 87.620 > 51 53 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 49 54 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 49 55 Sr 0.50000000000000 0.00000000000000 0.12500000000000 87.620 > 51 56 Sr 0.50000000000000 0.00000000000000 0.62500000000000 87.620 > 51 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.5908944 0.0000000 0.0000000 0.0000000 9.5908944 0.0000000 0.0000000 0.0000000 9.2094140 -------------------------- Born effective charges -------------------------- 1 Nd 3.9041971 0.0000000 -0.0000000 0.0000000 4.2573275 -0.4273415 -0.0000000 -0.3792328 3.8407203 2 Nd 3.9041971 0.0000000 -0.0000000 0.0000000 4.2573275 0.4273415 -0.0000000 0.3792328 3.8407203 3 Nd 4.2573275 0.0000000 0.4273415 0.0000000 3.9041971 0.0000000 0.3792328 -0.0000000 3.8407203 4 Nd 4.2573275 0.0000000 -0.4273415 0.0000000 3.9041971 0.0000000 -0.3792328 -0.0000000 3.8407203 5 Se -2.3014036 -0.2039980 0.1737971 -0.1413773 -2.9852176 0.2994320 0.0757734 0.4121822 -2.6479204 6 Se -2.3014036 0.2039980 -0.1737971 0.1413773 -2.9852176 0.2994320 -0.0757734 0.4121822 -2.6479204 7 Se -2.9852176 -0.1413773 0.2994320 -0.2039980 -2.3014036 0.1737971 0.4121822 0.0757734 -2.6479204 8 Se -2.9852176 0.1413773 0.2994320 0.2039980 -2.3014036 -0.1737971 0.4121822 -0.0757734 -2.6479204 9 Se -2.3014036 0.2039980 0.1737971 0.1413773 -2.9852176 -0.2994320 0.0757734 -0.4121822 -2.6479204 10 Se -2.9852176 -0.1413773 -0.2994320 -0.2039980 -2.3014036 -0.1737971 -0.4121822 -0.0757734 -2.6479204 11 Se -2.9852176 0.1413773 -0.2994320 0.2039980 -2.3014036 0.1737971 -0.4121822 0.0757734 -2.6479204 12 Se -2.3014036 -0.2039980 -0.1737971 -0.1413773 -2.9852176 -0.2994320 -0.0757734 -0.4121822 -2.6479204 13 Sr 2.4117176 -0.0999495 -0.0000000 0.0999495 2.4117176 0.0000000 -0.0000000 -0.0000000 2.9102410 14 Sr 2.4117176 0.0999495 -0.0000000 -0.0999495 2.4117176 0.0000000 -0.0000000 -0.0000000 2.9102410 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) 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 ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.59, Number of G-points: 321, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/59) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.264 ( 0.000 0.000 0.000) 0.000 2.473 ( 0.000 0.000 0.000) 0.000 2.473 ( 0.000 0.000 0.000) 0.000 2.536 ( -0.000 0.000 0.000) 0.000 2.539 ( -0.000 0.000 0.000) 0.000 2.667 ( 0.000 0.000 0.000) 0.000 2.704 ( -0.000 0.000 0.000) 0.000 2.704 ( 0.000 0.000 0.000) 0.000 3.070 ( -0.000 0.000 0.000) 0.000 3.070 ( -0.000 -0.000 0.000) 0.000 3.072 ( -0.000 0.000 0.000) 0.000 3.148 ( 0.000 0.000 0.000) 0.000 3.148 ( 0.000 -0.000 0.000) 0.000 3.202 ( -0.000 0.000 0.000) 0.000 3.202 ( -0.000 0.000 0.000) 0.000 3.496 ( 0.000 -0.000 0.000) 0.000 3.711 ( -0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 0.000) 0.000 3.891 ( 0.000 -0.000 0.000) 0.000 4.067 ( 0.000 0.000 0.000) 0.000 4.067 ( 0.000 -0.000 0.000) 0.000 4.300 ( 0.000 0.000 0.000) 0.000 4.300 ( -0.000 -0.000 0.000) 0.000 4.331 ( 0.000 0.000 0.000) 0.000 4.380 ( 0.000 0.000 0.000) 0.000 4.546 ( 0.000 -0.000 0.000) 0.000 4.562 ( 0.000 -0.000 0.000) 0.000 4.679 ( 0.000 0.000 0.000) 0.000 4.679 ( -0.000 0.000 0.000) 0.000 4.703 ( 0.000 0.000 0.000) 0.000 4.797 ( 0.000 0.000 0.000) 0.000 4.830 ( -0.000 0.000 0.000) 0.000 4.830 ( 0.000 0.000 0.000) 0.000 4.930 ( 0.000 -0.000 0.000) 0.000 5.189 ( -0.000 0.000 0.000) 0.000 5.205 ( 0.000 0.000 0.000) 0.000 5.205 ( 0.000 0.000 0.000) 0.000 5.401 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/59) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 0.000 13.673 16.590) 21.499 0.481 ( 0.000 17.248 16.328) 23.750 0.812 ( 0.000 25.096 31.606) 40.358 2.222 ( -0.000 -2.982 -2.284) 3.757 2.435 ( -0.000 -3.656 -2.314) 4.327 2.457 ( -0.000 -0.867 -1.176) 1.461 2.546 ( -0.000 -2.619 2.145) 3.385 2.560 ( -0.000 -0.072 1.283) 1.285 2.646 ( 0.000 -0.179 -2.325) 2.332 2.685 ( -0.000 -1.282 -1.190) 1.750 2.716 ( 0.000 1.899 -1.273) 2.286 2.925 ( 0.000 -0.765 -9.344) 9.375 3.032 ( 0.000 -0.371 -4.204) 4.220 3.055 ( 0.000 1.648 -4.069) 4.390 3.167 ( -0.000 -1.728 4.117) 4.465 3.194 ( 0.000 2.095 0.923) 2.289 3.277 ( -0.000 -1.699 3.394) 3.796 3.356 ( 0.000 4.065 7.666) 8.677 3.540 ( 0.000 3.839 1.873) 4.271 3.722 ( -0.000 -2.352 0.960) 2.540 3.747 ( -0.000 -1.719 1.261) 2.132 3.806 ( 0.000 2.755 -3.026) 4.092 3.966 ( -0.000 -2.471 1.638) 2.964 4.021 ( 0.000 -0.611 -4.159) 4.204 4.160 ( 0.000 3.984 -11.070) 11.765 4.252 ( -0.000 -3.052 -3.790) 4.866 4.303 ( 0.000 -1.393 -3.804) 4.051 4.372 ( 0.000 2.380 3.402) 4.152 4.406 ( 0.000 2.614 0.371) 2.640 4.544 ( -0.000 -5.747 2.738) 6.366 4.627 ( -0.000 -2.921 1.503) 3.285 4.638 ( -0.000 -3.635 -1.487) 3.927 4.701 ( -0.000 0.041 3.221) 3.221 4.760 ( -0.000 -0.886 -0.454) 0.996 4.830 ( 0.000 0.858 -0.675) 1.092 4.933 ( 0.000 7.911 0.897) 7.962 4.964 ( 0.000 4.718 -0.743) 4.776 5.183 ( -0.000 -1.892 0.871) 2.083 5.205 ( -0.000 -0.345 0.686) 0.768 5.225 ( 0.000 1.503 1.824) 2.363 5.388 ( -0.000 -1.731 0.022) 1.731 5.949 ( -0.000 -8.253 4.209) 9.264 ======================= Grid point 2 (3/59) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 0.000 13.033 15.339) 20.128 0.939 ( 0.000 16.038 15.332) 22.187 1.571 ( 0.000 22.607 27.881) 35.895 2.136 ( -0.000 -4.470 -2.334) 5.043 2.304 ( -0.000 -8.177 -5.043) 9.607 2.412 ( -0.000 -2.951 -2.259) 3.717 2.487 ( -0.000 -2.993 -1.919) 3.555 2.566 ( -0.000 -1.204 1.027) 1.582 2.646 ( 0.000 0.971 -0.325) 1.024 2.661 ( 0.000 0.275 0.188) 0.333 2.714 ( 0.000 1.752 -2.470) 3.028 2.851 ( 0.000 3.902 -5.240) 6.533 2.958 ( 0.000 -0.246 -5.124) 5.130 3.017 ( 0.000 1.624 -3.764) 4.099 3.197 ( -0.000 -2.945 4.557) 5.426 3.238 ( -0.000 0.534 1.741) 1.821 3.316 ( -0.000 1.118 3.110) 3.305 3.458 ( -0.000 -0.328 2.237) 2.260 3.603 ( 0.000 -0.077 -1.411) 1.413 3.686 ( -0.000 0.037 1.544) 1.544 3.735 ( -0.000 -2.460 1.504) 2.883 3.853 ( -0.000 1.515 3.088) 3.439 3.945 ( -0.000 -1.084 -1.527) 1.873 3.968 ( 0.000 -0.315 -2.342) 2.363 4.044 ( 0.000 0.147 -8.250) 8.251 4.115 ( 0.000 -2.558 -7.721) 8.134 4.233 ( -0.000 -4.217 -2.115) 4.718 4.323 ( -0.000 -6.848 -2.954) 7.458 4.482 ( 0.000 2.902 5.016) 5.795 4.537 ( -0.000 -1.260 -0.480) 1.348 4.593 ( -0.000 -2.529 2.743) 3.730 4.635 ( 0.000 1.978 2.567) 3.241 4.738 ( -0.000 -0.807 -0.745) 1.099 4.786 ( -0.000 1.643 4.868) 5.137 4.841 ( 0.000 2.273 -0.586) 2.347 4.989 ( 0.000 2.500 -2.326) 3.414 5.054 ( 0.000 7.190 -0.897) 7.246 5.167 ( -0.000 -2.484 1.438) 2.870 5.214 ( 0.000 0.452 0.386) 0.594 5.275 ( 0.000 1.710 1.256) 2.121 5.367 ( -0.000 -2.133 2.054) 2.961 5.866 ( -0.000 -5.866 -1.805) 6.138 ======================= Grid point 3 (4/59) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 0.000 11.263 13.112) 17.285 1.344 ( 0.000 13.099 12.088) 17.824 1.992 ( -0.000 -4.461 -6.195) 7.634 2.074 ( -0.000 -8.054 -2.376) 8.397 2.207 ( 0.000 11.948 9.765) 15.430 2.338 ( -0.000 -3.724 3.962) 5.438 2.450 ( 0.000 -0.182 -0.406) 0.445 2.548 ( -0.000 -2.038 -0.125) 2.041 2.644 ( -0.000 -0.734 -1.019) 1.256 2.678 ( 0.000 2.846 0.041) 2.847 2.760 ( 0.000 4.671 3.667) 5.939 2.838 ( 0.000 2.360 -3.671) 4.364 2.893 ( 0.000 1.383 -4.305) 4.522 3.028 ( 0.000 3.366 0.513) 3.405 3.210 ( -0.000 -2.646 2.685) 3.769 3.246 ( -0.000 -1.683 0.962) 1.939 3.376 ( -0.000 -2.250 0.535) 2.313 3.407 ( -0.000 -2.586 -3.305) 4.197 3.518 ( 0.000 -1.766 -4.072) 4.438 3.708 ( -0.000 -3.754 2.833) 4.703 3.762 ( 0.000 2.853 0.753) 2.951 3.862 ( -0.000 -4.362 -1.004) 4.476 3.902 ( 0.000 -0.819 -1.602) 1.799 3.926 ( 0.000 -0.245 -2.985) 2.995 3.930 ( 0.000 -0.958 -6.081) 6.156 4.039 ( 0.000 1.441 -0.964) 1.734 4.156 ( -0.000 -3.205 0.791) 3.301 4.220 ( -0.000 -2.436 -2.455) 3.459 4.504 ( -0.000 -0.527 -0.794) 0.953 4.578 ( -0.000 0.556 2.490) 2.551 4.616 ( -0.000 0.926 3.107) 3.242 4.713 ( 0.000 0.282 -1.139) 1.173 4.726 ( 0.000 2.027 3.681) 4.202 4.860 ( -0.000 0.438 2.899) 2.932 4.883 ( 0.000 3.413 0.554) 3.458 4.959 ( 0.000 -1.122 -2.332) 2.588 5.107 ( 0.000 2.620 -1.039) 2.818 5.155 ( 0.000 -0.274 -0.709) 0.760 5.208 ( -0.000 -1.743 -0.314) 1.771 5.299 ( 0.000 1.281 -0.109) 1.285 5.426 ( -0.000 2.048 5.963) 6.304 5.739 ( -0.000 -5.324 -4.725) 7.118 ======================= Grid point 4 (5/59) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( -0.000 0.000 0.000) 0.000 1.549 ( 0.000 0.000 0.000) 0.000 1.875 ( -0.000 0.000 0.000) 0.000 1.929 ( 0.000 0.000 0.000) 0.000 2.248 ( -0.000 0.000 0.000) 0.000 2.454 ( 0.000 0.000 -0.000) 0.000 2.475 ( -0.000 0.000 0.000) 0.000 2.524 ( -0.000 0.000 0.000) 0.000 2.634 ( 0.000 0.000 -0.000) 0.000 2.699 ( -0.000 0.000 0.000) 0.000 2.823 ( 0.000 0.000 0.000) 0.000 2.825 ( 0.000 -0.000 -0.000) 0.000 3.019 ( -0.000 -0.000 -0.000) 0.000 3.032 ( 0.000 0.000 0.000) 0.000 3.178 ( -0.000 -0.000 -0.000) 0.000 3.238 ( 0.000 0.000 -0.000) 0.000 3.243 ( -0.000 -0.000 0.000) 0.000 3.366 ( -0.000 0.000 0.000) 0.000 3.522 ( 0.000 0.000 0.000) 0.000 3.711 ( -0.000 0.000 0.000) 0.000 3.733 ( 0.000 0.000 -0.000) 0.000 3.839 ( -0.000 -0.000 -0.000) 0.000 3.864 ( 0.000 0.000 0.000) 0.000 3.881 ( 0.000 0.000 0.000) 0.000 3.916 ( -0.000 -0.000 0.000) 0.000 4.057 ( 0.000 0.000 0.000) 0.000 4.147 ( -0.000 0.000 0.000) 0.000 4.182 ( 0.000 0.000 0.000) 0.000 4.495 ( 0.000 0.000 0.000) 0.000 4.592 ( -0.000 0.000 0.000) 0.000 4.659 ( 0.000 0.000 0.000) 0.000 4.700 ( 0.000 0.000 0.000) 0.000 4.786 ( -0.000 0.000 0.000) 0.000 4.865 ( 0.000 0.000 0.000) 0.000 4.923 ( -0.000 -0.000 0.000) 0.000 4.934 ( 0.000 0.000 -0.000) 0.000 5.118 ( -0.000 -0.000 0.000) 0.000 5.136 ( 0.000 0.000 -0.000) 0.000 5.190 ( 0.000 0.000 0.000) 0.000 5.308 ( 0.000 0.000 0.000) 0.000 5.531 ( -0.000 -0.000 -0.000) 0.000 5.623 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/59) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 8.515 8.515 17.449) 21.201 0.799 ( 10.259 10.259 16.994) 22.344 1.400 ( 12.444 12.444 33.507) 37.848 2.171 ( -2.348 -2.348 -1.997) 3.875 2.360 ( -3.378 -3.378 -3.911) 6.174 2.451 ( 2.026 2.026 -3.575) 4.581 2.505 ( -5.860 -5.860 -3.202) 8.884 2.564 ( -2.005 -2.005 1.008) 3.010 2.625 ( 0.005 0.005 2.044) 2.044 2.678 ( 0.540 0.540 -1.665) 1.832 2.697 ( 1.512 1.512 -2.744) 3.479 2.820 ( 2.419 2.419 -6.202) 7.083 2.960 ( 0.374 0.374 -5.851) 5.875 2.998 ( 2.178 2.178 -5.529) 6.329 3.215 ( -0.477 -0.477 3.549) 3.612 3.253 ( 2.357 2.357 2.948) 4.450 3.303 ( -1.987 -1.987 3.350) 4.373 3.459 ( -0.940 -0.940 6.018) 6.163 3.597 ( 2.114 2.114 2.493) 3.893 3.703 ( -2.508 -2.508 -0.114) 3.549 3.752 ( -0.761 -0.761 -0.973) 1.451 3.825 ( 0.841 0.841 4.573) 4.725 3.956 ( -0.379 -0.379 -1.340) 1.444 3.978 ( -0.163 -0.163 -2.696) 2.706 4.012 ( -0.316 -0.316 -7.834) 7.847 4.146 ( -2.777 -2.777 -7.094) 8.109 4.259 ( -3.015 -3.015 -1.109) 4.405 4.399 ( -3.793 -3.793 0.915) 5.441 4.457 ( -0.353 -0.353 2.064) 2.123 4.529 ( -4.254 -4.254 -1.613) 6.229 4.599 ( -2.717 -2.717 2.965) 4.853 4.601 ( 0.447 0.447 0.378) 0.736 4.764 ( 1.724 1.724 1.467) 2.845 4.768 ( 1.182 1.182 4.394) 4.702 4.899 ( 4.673 4.673 -1.003) 6.684 4.943 ( 4.525 4.525 -1.547) 6.583 4.972 ( 3.184 3.184 -1.572) 4.769 5.193 ( -0.458 -0.458 0.497) 0.816 5.213 ( -0.806 -0.806 1.345) 1.763 5.256 ( 1.634 1.634 1.337) 2.670 5.386 ( -0.137 -0.137 -0.309) 0.365 5.911 ( -4.783 -4.783 -2.165) 7.102 ======================= Grid point 11 (7/59) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 6.577 8.963 15.843) 19.354 1.192 ( 5.021 12.433 14.697) 19.895 1.954 ( 2.573 8.065 11.767) 14.496 2.142 ( 3.071 -0.942 7.408) 8.074 2.208 ( -2.104 -6.219 -5.894) 8.823 2.367 ( -2.304 -4.144 -2.229) 5.239 2.448 ( 0.293 1.351 -1.301) 1.898 2.541 ( -2.702 -0.455 -1.376) 3.066 2.618 ( -2.255 0.335 -1.558) 2.762 2.675 ( 2.341 0.795 -1.979) 3.167 2.713 ( 0.910 3.212 2.026) 3.905 2.810 ( 3.090 3.198 -2.742) 5.225 2.897 ( 2.383 2.104 -5.438) 6.299 2.977 ( 1.112 3.825 -1.975) 4.446 3.248 ( -0.120 -2.034 3.037) 3.657 3.292 ( 0.921 -3.429 3.317) 4.859 3.355 ( 0.003 3.419 2.603) 4.297 3.469 ( -2.074 -5.331 1.215) 5.848 3.582 ( 1.444 -4.242 -3.235) 5.527 3.689 ( -3.756 -0.010 0.824) 3.846 3.757 ( -0.277 -0.117 2.498) 2.516 3.872 ( -1.623 -1.286 0.412) 2.111 3.912 ( -1.148 -1.125 -3.086) 3.479 3.930 ( -0.991 -0.975 -4.210) 4.434 3.952 ( 0.608 -0.338 0.392) 0.799 4.028 ( -1.501 -1.601 -3.571) 4.191 4.186 ( -4.779 -5.111 -0.197) 7.000 4.269 ( -1.443 -8.408 -2.722) 8.955 4.436 ( -10.075 0.884 -3.269) 10.629 4.484 ( -5.522 -3.399 1.936) 6.767 4.649 ( 2.845 3.791 1.782) 5.063 4.664 ( 1.455 2.036 3.891) 4.626 4.822 ( 6.484 1.204 2.125) 6.928 4.839 ( 2.153 1.419 2.608) 3.668 4.910 ( 6.683 1.646 -0.510) 6.902 4.977 ( 2.764 2.290 -2.257) 4.240 5.025 ( 0.309 7.376 -2.789) 7.892 5.191 ( 0.181 -1.195 0.891) 1.502 5.217 ( 0.184 -0.584 0.703) 0.932 5.294 ( 1.523 1.003 0.448) 1.878 5.395 ( -0.979 0.861 2.222) 2.576 5.786 ( -3.464 -5.006 -5.353) 8.107 ======================= Grid point 12 (8/59) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 5.133 6.124 10.953) 13.558 1.514 ( 2.631 7.214 8.595) 11.526 1.905 ( 0.344 -4.438 -4.660) 6.445 1.998 ( -1.063 -7.122 -6.174) 9.485 2.219 ( 0.150 1.346 -4.331) 4.538 2.399 ( -2.831 3.791 -0.968) 4.830 2.481 ( -3.501 -1.416 0.952) 3.895 2.541 ( 1.259 -1.256 3.325) 3.771 2.636 ( 2.795 3.003 -1.501) 4.368 2.684 ( 1.304 1.156 1.478) 2.285 2.800 ( 1.676 4.746 -0.111) 5.034 2.834 ( 2.600 3.011 -2.255) 4.572 2.916 ( 3.671 7.858 7.171) 11.254 3.051 ( 0.509 3.408 2.579) 4.304 3.232 ( -0.475 -4.912 1.066) 5.048 3.261 ( 0.195 -4.430 -1.259) 4.610 3.342 ( -0.055 -10.085 -2.210) 10.324 3.399 ( 1.877 -2.131 0.480) 2.880 3.508 ( 1.309 1.740 0.888) 2.351 3.697 ( -4.516 0.210 0.285) 4.530 3.755 ( -2.396 -4.745 -1.314) 5.476 3.826 ( -1.664 -0.526 -0.185) 1.755 3.869 ( -1.139 -1.297 0.278) 1.748 3.882 ( -0.776 -2.292 -1.118) 2.666 3.911 ( -0.449 -0.580 -0.694) 1.010 4.036 ( -1.200 1.798 1.450) 2.602 4.135 ( -3.349 -2.230 -0.932) 4.130 4.167 ( -4.772 -3.403 0.612) 5.893 4.408 ( -10.220 1.108 -2.325) 10.540 4.474 ( -7.507 -2.090 1.890) 8.018 4.722 ( 1.864 2.197 0.833) 2.999 4.747 ( 4.499 4.525 1.799) 6.630 4.813 ( 8.037 -0.937 -1.993) 8.333 4.874 ( 2.460 -0.798 -0.230) 2.596 4.948 ( 5.887 2.951 -1.040) 6.667 4.975 ( 3.699 1.483 0.142) 3.988 5.069 ( 0.267 5.088 -2.880) 5.853 5.177 ( 0.887 -3.222 1.553) 3.685 5.215 ( 0.970 -1.320 0.950) 1.894 5.303 ( 1.004 0.797 -0.126) 1.288 5.481 ( -2.150 3.803 3.922) 5.871 5.632 ( -3.293 -3.924 -6.723) 8.452 ======================= Grid point 13 (9/59) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 4.836 -10.132 -8.149) 13.873 1.532 ( 3.078 -9.761 -5.977) 11.852 1.918 ( -0.351 3.888 5.298) 6.581 1.961 ( 0.359 7.375 3.265) 8.073 2.224 ( -3.369 5.029 -1.177) 6.167 2.403 ( -1.499 -1.705 -4.298) 4.861 2.455 ( 2.423 -3.987 -2.747) 5.414 2.502 ( -1.362 0.564 -1.490) 2.096 2.641 ( 2.688 2.027 -2.596) 4.252 2.704 ( 0.457 -0.863 1.785) 2.035 2.817 ( 0.579 -0.693 -2.409) 2.573 2.862 ( 3.126 1.875 0.251) 3.654 2.952 ( 2.140 -5.916 -4.526) 7.750 3.081 ( 2.288 -2.564 0.542) 3.479 3.180 ( -0.724 0.862 -0.299) 1.165 3.257 ( 1.394 -1.897 1.803) 2.965 3.304 ( -1.635 2.996 7.112) 7.888 3.418 ( 1.930 -0.267 4.529) 4.931 3.542 ( 1.862 -1.670 1.392) 2.863 3.642 ( -2.231 1.013 -2.591) 3.566 3.773 ( -3.153 1.370 3.663) 5.024 3.810 ( -2.185 -0.507 -1.761) 2.851 3.860 ( -3.783 0.142 0.136) 3.788 3.897 ( -1.117 1.108 5.190) 5.423 3.937 ( -0.100 0.322 3.366) 3.383 4.060 ( -1.750 -1.991 0.707) 2.743 4.096 ( -1.904 1.342 -0.511) 2.384 4.169 ( -5.606 -0.202 1.935) 5.934 4.404 ( -9.199 1.752 -1.193) 9.440 4.475 ( -7.872 -1.481 1.825) 8.215 4.718 ( 1.838 -0.668 -2.918) 3.513 4.749 ( 7.549 -1.996 -4.109) 8.824 4.811 ( 6.689 0.927 -0.734) 6.793 4.852 ( 0.873 1.411 -0.705) 1.803 4.944 ( 5.610 1.637 -2.857) 6.505 4.995 ( 4.370 -0.329 0.160) 4.385 5.094 ( 0.450 2.366 -1.009) 2.611 5.173 ( -0.447 -0.724 1.721) 1.920 5.215 ( 2.390 -1.769 2.784) 4.074 5.310 ( 0.518 0.425 -0.415) 0.789 5.447 ( -2.137 -3.043 -7.387) 8.271 5.639 ( -3.282 5.517 3.608) 7.364 ======================= Grid point 14 (10/59) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 6.912 -14.075 -10.795) 19.037 1.199 ( 4.725 -15.507 -12.495) 20.468 1.939 ( 4.507 -17.976 -13.929) 23.183 2.063 ( -0.249 3.887 -0.498) 3.927 2.203 ( 1.938 4.315 5.041) 6.913 2.303 ( -5.737 6.666 0.007) 8.795 2.457 ( 0.902 2.434 0.073) 2.597 2.536 ( -0.819 1.614 0.684) 1.935 2.633 ( -1.096 0.563 -0.540) 1.346 2.706 ( 3.419 -1.160 0.153) 3.614 2.743 ( 0.096 -2.369 0.567) 2.438 2.882 ( -0.775 -0.656 2.951) 3.121 2.965 ( 1.397 2.055 1.988) 3.183 3.038 ( 1.703 -2.557 1.246) 3.316 3.166 ( 1.099 2.572 -4.415) 5.227 3.249 ( 0.063 -1.716 0.829) 1.907 3.360 ( 1.660 -1.559 -2.344) 3.269 3.453 ( -1.089 -1.414 3.321) 3.770 3.585 ( 0.670 1.805 3.302) 3.822 3.666 ( -1.754 2.935 -0.114) 3.421 3.739 ( -0.245 -3.567 -1.674) 3.948 3.844 ( -0.706 1.549 -3.220) 3.642 3.886 ( -3.734 3.635 2.541) 5.798 3.963 ( -3.923 -0.505 1.734) 4.319 4.015 ( -1.788 -0.249 5.195) 5.500 4.080 ( -1.964 1.028 6.510) 6.877 4.173 ( -0.992 2.635 6.286) 6.888 4.220 ( -3.193 4.539 2.483) 6.079 4.415 ( -8.430 1.937 -1.443) 8.769 4.489 ( -5.674 -0.467 2.497) 6.217 4.628 ( 2.460 -2.801 -5.620) 6.744 4.662 ( 4.935 -2.190 -3.147) 6.249 4.786 ( 3.136 0.413 -3.910) 5.029 4.828 ( 4.710 -2.186 -1.841) 5.510 4.929 ( 5.800 -0.238 -0.476) 5.824 5.016 ( 2.317 1.318 1.509) 3.063 5.100 ( -0.078 -0.713 -0.424) 0.833 5.167 ( 0.401 -0.523 -0.923) 1.134 5.230 ( 0.198 -2.829 1.137) 3.055 5.294 ( 0.152 -0.374 -2.703) 2.733 5.341 ( 0.686 1.758 -3.099) 3.629 5.760 ( -3.514 5.463 1.907) 6.770 ======================= Grid point 15 (11/59) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 10.725 -15.529 -9.182) 20.988 0.791 ( 7.883 -17.094 -12.111) 22.384 1.333 ( 13.662 -29.533 -16.328) 36.407 2.148 ( -2.447 4.806 1.412) 5.575 2.335 ( -3.185 5.102 1.265) 6.146 2.422 ( -2.013 7.435 1.496) 7.846 2.498 ( 0.383 2.961 0.027) 2.986 2.541 ( -1.663 -1.170 0.578) 2.113 2.627 ( -0.698 -0.984 -0.383) 1.265 2.702 ( 0.942 -0.484 1.052) 1.493 2.750 ( 1.763 -0.981 1.863) 2.746 2.922 ( -1.071 -0.518 4.727) 4.874 3.022 ( 0.163 1.396 3.294) 3.581 3.054 ( 0.288 0.809 1.068) 1.370 3.142 ( 1.270 3.033 -4.120) 5.271 3.231 ( 0.516 -0.353 -1.075) 1.244 3.282 ( 1.203 -3.784 -2.490) 4.687 3.433 ( 0.370 -4.752 -0.256) 4.773 3.625 ( 1.961 -3.516 0.017) 4.026 3.672 ( -0.834 1.299 0.108) 1.548 3.722 ( 0.777 3.700 -0.649) 3.836 3.790 ( -3.364 -0.929 -2.486) 4.285 3.952 ( 0.414 2.712 0.054) 2.744 4.003 ( -2.568 2.151 2.540) 4.204 4.075 ( -6.047 0.020 3.116) 6.803 4.189 ( -4.878 2.515 4.842) 7.319 4.305 ( 0.619 5.022 4.170) 6.557 4.363 ( -0.585 2.948 7.024) 7.640 4.411 ( -4.023 -0.061 -0.151) 4.027 4.520 ( -0.563 0.239 -3.998) 4.045 4.542 ( -1.767 0.616 2.652) 3.245 4.601 ( 0.673 -1.807 -1.471) 2.425 4.719 ( 1.523 -0.435 -4.370) 4.649 4.781 ( 3.884 -2.465 0.050) 4.600 4.923 ( 6.865 -0.017 -0.551) 6.887 5.015 ( 0.056 -3.579 -1.933) 4.068 5.048 ( 1.391 -4.427 0.041) 4.640 5.159 ( 0.700 1.798 -0.811) 2.093 5.194 ( -1.575 -0.172 -1.166) 1.968 5.246 ( 0.427 -1.239 -2.414) 2.747 5.370 ( 2.354 2.906 0.136) 3.742 5.833 ( -3.873 4.229 -1.469) 5.919 ======================= Grid point 16 (12/59) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( 15.502 -15.502 -0.000) 21.923 0.438 ( 15.464 -15.464 -0.000) 21.869 0.775 ( 27.102 -27.102 -0.000) 38.329 2.218 ( -3.044 3.044 0.000) 4.305 2.404 ( -3.798 3.798 0.000) 5.371 2.512 ( 1.373 -1.373 -0.000) 1.941 2.519 ( -2.863 2.863 0.000) 4.049 2.525 ( -0.843 0.843 0.000) 1.192 2.630 ( -1.659 1.659 0.000) 2.346 2.705 ( 0.102 -0.102 -0.000) 0.144 2.746 ( 1.851 -1.851 -0.000) 2.618 2.993 ( -2.776 2.776 0.000) 3.926 3.063 ( -0.433 0.433 0.000) 0.612 3.068 ( -0.175 0.175 0.000) 0.248 3.162 ( -2.389 2.389 0.000) 3.379 3.195 ( 3.144 -3.144 -0.000) 4.447 3.222 ( -0.352 0.352 0.000) 0.498 3.337 ( 6.110 -6.110 -0.000) 8.640 3.556 ( 3.693 -3.693 -0.000) 5.222 3.706 ( -0.712 0.712 0.000) 1.007 3.735 ( -1.450 1.450 0.000) 2.051 3.805 ( -3.422 3.422 0.000) 4.839 3.969 ( 1.590 -1.590 -0.000) 2.249 4.066 ( -0.281 0.281 0.000) 0.398 4.107 ( -6.941 6.941 0.000) 9.816 4.266 ( -2.164 2.164 0.000) 3.060 4.376 ( -1.834 1.834 0.000) 2.594 4.409 ( 2.051 -2.051 -0.000) 2.900 4.476 ( -2.289 2.289 0.000) 3.237 4.506 ( -1.609 1.609 0.000) 2.276 4.565 ( 0.783 -0.783 -0.000) 1.108 4.604 ( -3.593 3.593 0.000) 5.081 4.687 ( -0.104 0.104 0.000) 0.147 4.755 ( 1.447 -1.447 -0.000) 2.046 4.898 ( 2.348 -2.348 -0.000) 3.320 4.914 ( 4.502 -4.502 -0.000) 6.367 4.996 ( 3.457 -3.457 -0.000) 4.889 5.179 ( -0.622 0.622 0.000) 0.879 5.190 ( -0.977 0.977 0.000) 1.382 5.204 ( 1.036 -1.036 -0.000) 1.466 5.399 ( -0.169 0.169 0.000) 0.239 5.847 ( -2.079 2.079 0.000) 2.940 ======================= Grid point 19 (13/59) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 7.088 7.088 14.564) 17.680 1.461 ( 6.798 6.798 10.608) 14.316 1.954 ( -2.004 -2.004 -3.119) 4.214 2.038 ( -4.283 -4.283 -8.978) 10.830 2.249 ( -3.654 -3.654 -6.444) 8.259 2.316 ( 3.828 3.828 -2.288) 5.877 2.448 ( -3.006 -3.006 1.348) 4.460 2.559 ( -1.732 -1.732 -1.154) 2.707 2.640 ( 5.166 5.166 8.765) 11.411 2.698 ( 3.734 3.734 0.766) 5.336 2.765 ( 4.257 4.257 -0.298) 6.027 2.817 ( 3.165 3.165 -2.954) 5.364 2.907 ( 4.746 4.746 2.667) 7.223 3.018 ( 2.316 2.316 4.154) 5.290 3.267 ( -3.377 -3.377 1.762) 5.091 3.308 ( -1.462 -1.462 0.625) 2.160 3.407 ( -0.892 -0.892 0.586) 1.390 3.442 ( -1.789 -1.789 2.872) 3.827 3.549 ( -0.528 -0.528 -1.981) 2.117 3.635 ( -3.459 -3.459 -0.408) 4.909 3.730 ( -4.180 -4.180 -1.829) 6.188 3.821 ( -2.356 -2.356 -1.831) 3.802 3.883 ( 0.457 0.457 1.864) 1.973 3.897 ( -0.874 -0.874 -1.271) 1.773 3.940 ( -4.674 -4.674 -3.399) 7.433 3.994 ( -0.207 -0.207 3.052) 3.066 4.109 ( -5.427 -5.427 0.671) 7.704 4.200 ( -5.116 -5.116 -1.843) 7.466 4.270 ( -2.915 -2.915 -2.346) 4.743 4.449 ( -5.104 -5.104 3.425) 7.989 4.719 ( 4.929 4.929 0.611) 6.997 4.727 ( 2.310 2.310 0.468) 3.301 4.898 ( 2.350 2.350 0.853) 3.432 4.931 ( 3.389 3.389 0.088) 4.794 4.966 ( 3.225 3.225 -2.314) 5.115 4.980 ( 3.184 3.184 -1.024) 4.618 5.020 ( 4.806 4.806 -3.048) 7.450 5.198 ( 0.487 0.487 0.251) 0.733 5.240 ( -0.241 -0.241 1.892) 1.922 5.334 ( 1.486 1.486 1.344) 2.494 5.408 ( -0.325 -0.325 2.414) 2.457 5.636 ( -4.538 -4.538 -7.562) 9.918 ======================= Grid point 20 (14/59) ======================= q-point: (-0.62 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 5.294 -3.262 -0.295) 6.225 1.674 ( 4.757 -1.321 5.796) 7.614 1.874 ( -0.394 0.977 -1.474) 1.812 1.901 ( -1.196 1.123 -3.058) 3.470 2.118 ( -4.325 0.502 -6.038) 7.444 2.328 ( -0.998 4.370 -2.470) 5.118 2.456 ( -1.005 0.095 2.381) 2.586 2.535 ( -0.776 -0.811 -0.288) 1.159 2.671 ( 3.407 0.920 -3.542) 5.000 2.754 ( 6.548 1.556 -0.965) 6.799 2.794 ( 1.832 4.656 -4.031) 6.425 2.861 ( 3.562 4.703 -0.016) 5.900 3.071 ( 4.084 -0.932 0.694) 4.246 3.118 ( 1.445 2.705 3.725) 4.825 3.228 ( 0.880 -4.837 1.617) 5.176 3.256 ( -1.645 -5.619 3.078) 6.615 3.327 ( -2.423 -4.034 0.990) 4.809 3.476 ( 2.497 -3.666 3.945) 5.936 3.549 ( 0.665 1.058 2.178) 2.511 3.623 ( -3.705 0.913 -1.230) 4.009 3.673 ( -7.360 0.488 0.845) 7.425 3.783 ( -3.483 -1.862 -2.887) 4.892 3.804 ( -4.569 -4.105 -0.637) 6.175 3.887 ( -0.575 -0.961 3.047) 3.246 3.924 ( -1.520 -0.472 3.101) 3.486 4.007 ( -6.052 -1.306 -0.082) 6.191 4.083 ( -3.860 -1.019 2.717) 4.829 4.138 ( 1.021 -3.198 1.914) 3.865 4.259 ( -6.976 1.338 0.146) 7.105 4.429 ( -5.789 -4.664 3.487) 8.212 4.740 ( 3.659 2.301 -2.894) 5.202 4.800 ( 4.114 5.862 -1.216) 7.264 4.885 ( 5.115 -0.993 -2.717) 5.876 4.912 ( 4.125 -0.446 -2.668) 4.933 4.992 ( 4.278 2.572 -2.603) 5.630 5.014 ( 3.067 3.278 -1.326) 4.681 5.058 ( 1.405 4.440 -1.056) 4.776 5.206 ( 1.129 -0.865 0.654) 1.565 5.261 ( 0.578 -0.304 1.731) 1.850 5.340 ( 4.291 -2.237 1.200) 4.986 5.453 ( -3.024 -2.977 -6.128) 7.454 5.503 ( -5.224 4.411 1.637) 7.031 ======================= Grid point 21 (15/59) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 8.626 -12.460 -6.792) 16.607 1.486 ( 6.339 -13.554 -8.803) 17.360 1.922 ( -4.685 5.524 -0.143) 7.245 2.048 ( -0.059 7.769 3.553) 8.543 2.109 ( -5.436 5.343 -1.421) 7.754 2.334 ( -0.968 -4.799 -1.815) 5.222 2.480 ( 6.356 -2.484 -3.057) 7.477 2.513 ( 1.819 1.828 2.802) 3.808 2.618 ( 0.224 0.264 -2.702) 2.724 2.763 ( 0.502 0.644 -1.861) 2.032 2.773 ( 3.870 -0.634 -1.049) 4.060 2.897 ( 3.358 -0.798 -1.741) 3.865 2.959 ( 3.659 0.883 -0.973) 3.888 3.119 ( 2.150 -1.191 -1.530) 2.895 3.170 ( 0.171 -4.476 1.532) 4.734 3.298 ( -0.147 -3.189 1.260) 3.432 3.347 ( -1.331 2.126 2.599) 3.612 3.472 ( -2.042 -3.129 0.558) 3.778 3.571 ( -1.831 0.216 0.238) 1.859 3.620 ( -0.703 0.915 2.029) 2.334 3.730 ( -7.153 1.205 -0.390) 7.264 3.768 ( -2.975 2.954 2.342) 4.802 3.789 ( -3.947 0.906 0.090) 4.051 3.912 ( -2.726 -1.941 0.715) 3.422 3.972 ( -4.189 0.916 3.313) 5.419 4.027 ( -4.120 0.053 4.547) 6.136 4.130 ( -0.789 0.219 4.959) 5.026 4.168 ( 1.132 0.731 5.985) 6.135 4.287 ( -6.068 1.042 1.352) 6.304 4.427 ( -5.479 -2.264 3.487) 6.878 4.703 ( 4.918 -0.350 -4.568) 6.721 4.788 ( 5.775 -2.505 -3.776) 7.341 4.828 ( 4.298 0.928 -4.974) 6.639 4.895 ( 2.919 1.136 -1.088) 3.316 4.983 ( 4.434 2.868 -2.913) 6.031 5.023 ( 1.920 1.099 -1.270) 2.551 5.098 ( 0.370 2.163 0.030) 2.195 5.186 ( 0.319 -2.055 -0.423) 2.122 5.256 ( -0.755 -0.245 -4.436) 4.506 5.307 ( -0.212 -1.719 -1.236) 2.128 5.358 ( 3.255 -1.408 1.107) 3.715 5.621 ( -4.816 5.711 2.320) 7.823 ======================= Grid point 22 (16/59) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 12.069 -14.388 -5.421) 19.547 1.151 ( 10.009 -15.696 -8.208) 20.345 1.913 ( 12.834 -20.475 -6.799) 25.103 2.022 ( -3.384 4.765 -1.132) 5.953 2.156 ( -9.571 8.397 -2.167) 12.915 2.309 ( -0.102 3.226 4.739) 5.734 2.471 ( 1.126 1.765 -0.242) 2.108 2.550 ( 2.034 0.777 0.260) 2.192 2.627 ( -0.398 0.920 0.629) 1.184 2.718 ( -0.728 -1.750 -0.976) 2.132 2.793 ( 3.848 0.454 1.655) 4.213 2.890 ( -1.717 1.118 0.689) 2.162 3.002 ( 1.310 1.986 1.886) 3.036 3.087 ( 2.392 -0.771 -0.703) 2.610 3.127 ( 0.476 -1.286 -1.717) 2.198 3.266 ( 2.291 -2.335 -0.576) 3.321 3.355 ( 0.867 -2.264 -0.959) 2.607 3.440 ( -4.452 -0.545 0.353) 4.499 3.616 ( -0.997 3.208 1.603) 3.722 3.657 ( -2.039 1.523 0.497) 2.593 3.726 ( -0.763 1.109 -1.908) 2.335 3.768 ( -1.043 -2.559 0.128) 2.766 3.859 ( -8.129 0.302 0.920) 8.187 3.913 ( 0.158 5.624 0.623) 5.661 4.020 ( -6.138 0.329 1.283) 6.279 4.076 ( -4.775 0.679 2.856) 5.605 4.222 ( 0.342 3.517 3.030) 4.655 4.295 ( -4.626 1.388 5.925) 7.644 4.355 ( -0.340 1.458 7.259) 7.412 4.455 ( -3.483 0.752 0.752) 3.642 4.620 ( 4.595 -2.958 -2.172) 5.881 4.693 ( 4.815 -3.793 -2.308) 6.549 4.762 ( 3.678 -0.555 -4.758) 6.040 4.874 ( 2.507 -1.521 -0.292) 2.947 4.976 ( 3.151 1.010 -4.025) 5.211 5.027 ( 0.141 1.979 -1.358) 2.404 5.115 ( 0.984 -0.253 0.285) 1.055 5.148 ( -1.441 -0.926 -1.349) 2.180 5.184 ( 1.247 -0.512 -2.573) 2.904 5.275 ( -0.152 -2.107 -0.545) 2.181 5.380 ( 3.486 0.902 1.171) 3.786 5.712 ( -4.747 4.416 0.438) 6.498 ======================= Grid point 23 (17/59) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 14.721 -14.721 -0.000) 20.819 0.863 ( 14.718 -14.718 -0.000) 20.814 1.504 ( 24.458 -24.458 -0.000) 34.589 2.103 ( -5.156 5.156 0.000) 7.292 2.259 ( -7.554 7.554 0.000) 10.682 2.393 ( -3.756 3.756 0.000) 5.311 2.490 ( -1.186 1.186 0.000) 1.677 2.557 ( 1.374 -1.374 -0.000) 1.943 2.626 ( 0.765 -0.765 -0.000) 1.082 2.696 ( -0.643 0.643 0.000) 0.909 2.805 ( 2.060 -2.060 -0.000) 2.913 2.924 ( -2.514 2.514 0.000) 3.555 3.054 ( -0.851 0.851 0.000) 1.204 3.071 ( 1.322 -1.322 -0.000) 1.870 3.102 ( -1.470 1.470 0.000) 2.079 3.229 ( 1.293 -1.293 -0.000) 1.829 3.297 ( 3.677 -3.677 -0.000) 5.199 3.447 ( 0.165 -0.165 -0.000) 0.233 3.656 ( 1.237 -1.237 -0.000) 1.750 3.671 ( -0.616 0.616 0.000) 0.871 3.721 ( -0.058 0.058 0.000) 0.083 3.732 ( -0.115 0.115 0.000) 0.163 3.907 ( -6.782 6.782 0.000) 9.592 3.989 ( -0.255 0.255 0.000) 0.360 4.027 ( -3.054 3.054 0.000) 4.319 4.157 ( -6.033 6.033 0.000) 8.532 4.283 ( -2.414 2.414 0.000) 3.414 4.369 ( -3.533 3.533 0.000) 4.996 4.439 ( -0.219 0.219 0.000) 0.309 4.460 ( -1.692 1.692 0.000) 2.393 4.587 ( 1.989 -1.989 -0.000) 2.813 4.628 ( 3.421 -3.421 -0.000) 4.838 4.706 ( 1.518 -1.518 -0.000) 2.146 4.852 ( 4.193 -4.193 -0.000) 5.929 4.922 ( -0.527 0.527 0.000) 0.745 5.022 ( 1.980 -1.980 -0.000) 2.800 5.088 ( 3.039 -3.039 -0.000) 4.297 5.148 ( -1.651 1.651 0.000) 2.334 5.169 ( 0.036 -0.036 -0.000) 0.050 5.241 ( 1.376 -1.376 -0.000) 1.946 5.397 ( 0.244 -0.244 -0.000) 0.346 5.766 ( -3.616 3.616 0.000) 5.113 ======================= Grid point 28 (18/59) ======================= q-point: (-0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( -0.637 -0.637 -2.484) 2.643 1.668 ( -3.103 -3.103 -5.097) 6.726 1.823 ( -0.361 -0.361 -5.023) 5.049 1.876 ( -0.241 -0.241 -5.217) 5.228 2.065 ( 3.866 3.866 6.024) 8.135 2.325 ( -0.495 -0.495 1.994) 2.113 2.514 ( 1.943 1.943 3.946) 4.808 2.545 ( 1.156 1.156 0.884) 1.859 2.634 ( 2.074 2.074 -6.070) 6.742 2.740 ( 0.369 0.369 -5.107) 5.134 2.831 ( 4.397 4.397 -0.360) 6.229 2.914 ( 4.788 4.788 -0.988) 6.842 3.092 ( -1.702 -1.702 -2.472) 3.450 3.114 ( 1.879 1.879 -3.180) 4.145 3.250 ( -3.570 -3.570 0.736) 5.102 3.261 ( -4.211 -4.211 0.574) 5.983 3.318 ( 0.249 0.249 4.084) 4.099 3.489 ( -3.675 -3.675 1.389) 5.380 3.557 ( -4.038 -4.038 1.033) 5.803 3.562 ( -3.198 -3.198 -3.175) 5.526 3.654 ( 0.667 0.667 2.602) 2.768 3.708 ( 0.415 0.415 -1.073) 1.223 3.771 ( -2.526 -2.526 2.881) 4.589 3.898 ( -2.187 -2.187 -0.291) 3.107 3.965 ( 0.040 0.040 6.662) 6.662 3.975 ( -2.436 -2.436 4.473) 5.645 4.124 ( -0.923 -0.923 6.181) 6.317 4.199 ( -2.652 -2.652 1.961) 4.233 4.218 ( 1.676 1.676 5.133) 5.654 4.403 ( -4.458 -4.458 3.512) 7.217 4.752 ( 4.487 4.487 -4.101) 7.556 4.823 ( 3.914 3.914 -4.279) 6.996 4.890 ( 1.156 1.156 -3.646) 3.996 4.899 ( 1.400 1.400 -2.420) 3.127 5.004 ( 2.675 2.675 -4.387) 5.792 5.005 ( 0.692 0.692 -1.235) 1.575 5.085 ( 2.233 2.233 0.354) 3.178 5.193 ( -0.343 -0.343 -4.787) 4.811 5.269 ( -0.510 -0.510 0.260) 0.767 5.306 ( -2.015 -2.015 -3.946) 4.867 5.454 ( 1.333 1.333 3.149) 3.670 5.489 ( 0.385 0.385 2.491) 2.550 ======================= Grid point 30 (19/59) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 10.275 -11.487 -3.127) 15.726 1.491 ( 8.576 -12.444 -4.998) 15.918 1.811 ( -7.329 7.731 -2.277) 10.893 1.877 ( -11.294 8.853 -4.099) 14.925 2.222 ( 5.529 1.281 5.431) 7.855 2.323 ( -0.973 -3.600 1.335) 3.961 2.531 ( 4.621 -2.983 -2.940) 6.236 2.581 ( 3.294 0.856 1.195) 3.607 2.601 ( 0.924 0.927 -0.502) 1.402 2.692 ( -2.691 2.464 -1.895) 4.111 2.860 ( 5.415 0.002 0.008) 5.415 2.924 ( 3.316 -3.518 -1.045) 4.946 2.995 ( 3.898 0.610 -1.831) 4.350 3.118 ( 2.747 0.599 -1.159) 3.041 3.202 ( -1.726 -5.610 1.679) 6.105 3.258 ( -5.975 4.229 -0.480) 7.336 3.364 ( 0.781 -0.103 0.913) 1.206 3.423 ( -1.399 -5.089 -1.707) 5.547 3.503 ( -6.926 2.264 0.067) 7.287 3.547 ( -7.688 1.868 -1.404) 8.035 3.683 ( 1.033 1.776 0.414) 2.096 3.731 ( -3.517 1.881 0.926) 4.094 3.807 ( 0.252 0.525 2.737) 2.799 3.870 ( -2.834 -1.640 -0.837) 3.380 3.985 ( 0.530 -2.123 2.053) 3.001 4.034 ( -3.492 -0.896 2.489) 4.381 4.210 ( 0.516 0.181 5.367) 5.395 4.236 ( -1.943 0.376 5.570) 5.911 4.341 ( 1.781 2.176 7.163) 7.696 4.411 ( -2.940 -1.186 2.974) 4.346 4.723 ( 5.591 -1.126 -3.607) 6.748 4.802 ( 2.970 1.495 -4.044) 5.236 4.819 ( 4.059 -1.227 -3.859) 5.733 4.876 ( -1.409 -0.969 -3.000) 3.454 4.976 ( 0.626 2.672 -2.106) 3.460 5.008 ( -0.742 2.042 -3.239) 3.900 5.093 ( 0.901 -0.522 -1.172) 1.568 5.137 ( -0.886 1.558 -1.334) 2.234 5.238 ( 2.093 -2.117 -0.614) 3.040 5.280 ( -1.756 -0.350 -0.341) 1.823 5.455 ( 4.959 -2.780 1.722) 5.940 5.580 ( -4.422 5.006 1.285) 6.802 ======================= Grid point 31 (20/59) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 13.236 -13.236 -0.000) 18.719 1.258 ( 13.431 -13.431 -0.000) 18.994 1.913 ( -7.508 7.508 0.000) 10.618 1.990 ( -10.841 10.841 0.000) 15.331 2.107 ( 15.855 -15.855 -0.000) 22.422 2.339 ( -0.641 0.641 0.000) 0.907 2.474 ( 0.673 -0.673 -0.000) 0.951 2.594 ( 1.548 -1.548 -0.000) 2.189 2.617 ( -1.626 1.626 0.000) 2.300 2.700 ( 0.249 -0.249 -0.000) 0.351 2.863 ( -0.774 0.774 0.000) 1.094 2.864 ( 3.142 -3.142 -0.000) 4.443 3.016 ( -2.211 2.211 0.000) 3.127 3.106 ( 2.217 -2.217 -0.000) 3.135 3.136 ( 2.854 -2.854 -0.000) 4.036 3.306 ( 4.030 -4.030 -0.000) 5.700 3.342 ( -4.326 4.326 0.000) 6.118 3.389 ( -0.022 0.022 0.000) 0.031 3.564 ( -5.536 5.536 0.000) 7.828 3.595 ( -6.034 6.034 0.000) 8.534 3.723 ( -0.227 0.227 0.000) 0.321 3.760 ( -3.194 3.194 0.000) 4.517 3.806 ( 2.254 -2.254 -0.000) 3.187 3.889 ( -4.755 4.755 0.000) 6.725 3.977 ( 0.198 -0.198 -0.000) 0.280 4.046 ( -1.253 1.253 0.000) 1.771 4.257 ( -0.092 0.092 0.000) 0.130 4.296 ( -1.643 1.643 0.000) 2.324 4.427 ( -0.676 0.676 0.000) 0.956 4.427 ( -0.433 0.433 0.000) 0.612 4.662 ( 3.047 -3.047 -0.000) 4.310 4.736 ( 3.977 -3.977 -0.000) 5.624 4.775 ( 3.150 -3.150 -0.000) 4.454 4.858 ( -2.914 2.914 0.000) 4.121 4.969 ( 2.564 -2.564 -0.000) 3.626 5.004 ( -2.187 2.187 0.000) 3.093 5.093 ( -1.623 1.623 0.000) 2.295 5.146 ( 0.231 -0.231 -0.000) 0.326 5.206 ( 2.193 -2.193 -0.000) 3.102 5.268 ( 0.360 -0.360 -0.000) 0.509 5.432 ( 2.528 -2.528 -0.000) 3.576 5.652 ( -4.330 4.330 0.000) 6.124 ======================= Grid point 39 (21/59) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 0.791 -0.791 -0.000) 1.119 1.544 ( -0.791 0.791 0.000) 1.119 1.721 ( 1.954 -1.954 -0.000) 2.764 1.721 ( -1.954 1.954 0.000) 2.764 2.324 ( 1.463 -1.463 -0.000) 2.069 2.324 ( -1.463 1.463 0.000) 2.069 2.552 ( 3.238 -3.238 -0.000) 4.580 2.552 ( -3.238 3.238 0.000) 4.580 2.655 ( 2.632 -2.632 -0.000) 3.722 2.655 ( -2.632 2.632 0.000) 3.722 2.912 ( 2.974 -2.974 -0.000) 4.206 2.912 ( -2.974 2.974 0.000) 4.206 3.084 ( 9.425 -9.425 -0.000) 13.329 3.084 ( -9.425 9.425 0.000) 13.329 3.192 ( 2.998 -2.998 -0.000) 4.240 3.192 ( -2.998 2.998 0.000) 4.240 3.392 ( 0.829 -0.829 -0.000) 1.173 3.392 ( -0.829 0.829 0.000) 1.173 3.459 ( 1.998 -1.998 -0.000) 2.826 3.459 ( -1.998 1.998 0.000) 2.826 3.711 ( 0.324 -0.324 -0.000) 0.458 3.711 ( -0.324 0.324 0.000) 0.458 3.829 ( 0.327 -0.327 -0.000) 0.462 3.829 ( -0.327 0.327 0.000) 0.462 4.014 ( 1.652 -1.652 -0.000) 2.336 4.014 ( -1.652 1.652 0.000) 2.336 4.266 ( 0.689 -0.689 -0.000) 0.974 4.266 ( -0.689 0.689 0.000) 0.974 4.419 ( 0.085 -0.085 -0.000) 0.121 4.419 ( -0.085 0.085 0.000) 0.121 4.756 ( 3.581 -3.581 -0.000) 5.064 4.756 ( -3.581 3.581 0.000) 5.064 4.827 ( 0.956 -0.956 -0.000) 1.352 4.827 ( -0.956 0.956 0.000) 1.352 4.967 ( 0.806 -0.806 -0.000) 1.140 4.967 ( -0.806 0.806 0.000) 1.140 5.112 ( 2.029 -2.029 -0.000) 2.869 5.112 ( -2.029 2.029 0.000) 2.869 5.257 ( 1.187 -1.187 -0.000) 1.678 5.257 ( -1.187 1.187 0.000) 1.678 5.531 ( 4.176 -4.176 -0.000) 5.906 5.531 ( -4.176 4.176 0.000) 5.906 ======================= Grid point 78 (22/59) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 11.431 11.431 11.681) 19.945 1.113 ( 11.572 11.572 13.080) 20.950 1.826 ( 15.448 15.448 18.713) 28.766 2.093 ( -2.544 -2.544 1.010) 3.736 2.259 ( -3.853 -3.853 -4.267) 6.921 2.318 ( -6.890 -6.890 -1.184) 9.815 2.486 ( -0.543 -0.543 -1.947) 2.093 2.529 ( 0.572 0.572 -0.531) 0.968 2.613 ( -0.757 -0.757 -1.876) 2.160 2.712 ( 1.816 1.816 1.431) 2.940 2.745 ( 1.964 1.964 -2.914) 4.026 2.877 ( 1.181 1.181 -1.462) 2.219 2.971 ( 0.728 0.728 -3.184) 3.346 3.040 ( 1.344 1.344 -2.663) 3.271 3.191 ( -1.305 -1.305 3.116) 3.622 3.274 ( 0.499 0.499 2.327) 2.432 3.342 ( 2.703 2.703 2.069) 4.346 3.426 ( -1.033 -1.033 -0.316) 1.495 3.639 ( -1.595 -1.595 -0.470) 2.304 3.649 ( 0.426 0.426 -2.129) 2.212 3.720 ( -1.190 -1.190 0.262) 1.703 3.815 ( -1.951 -1.951 3.261) 4.272 3.889 ( -4.005 -4.005 0.352) 5.675 3.962 ( -1.557 -1.557 -2.917) 3.655 3.988 ( -0.620 -0.620 -2.292) 2.454 4.046 ( -3.956 -3.956 -5.169) 7.617 4.187 ( -2.157 -2.157 -8.075) 8.632 4.285 ( -3.168 -3.168 -4.415) 6.290 4.328 ( -6.452 -6.452 2.273) 9.404 4.431 ( -2.985 -2.985 -4.927) 6.488 4.629 ( 3.430 3.430 5.251) 7.148 4.674 ( 4.012 4.012 2.596) 6.239 4.810 ( 2.003 2.003 4.740) 5.522 4.855 ( 3.805 3.805 2.365) 5.878 5.014 ( 2.871 2.871 -0.834) 4.145 5.026 ( 1.400 1.400 0.373) 2.015 5.073 ( 3.690 3.690 -0.900) 5.295 5.175 ( -0.802 -0.802 1.287) 1.716 5.195 ( -0.032 -0.032 1.539) 1.539 5.288 ( 0.568 0.568 2.409) 2.539 5.378 ( -0.312 -0.312 -0.554) 0.709 5.768 ( -5.195 -5.195 -1.542) 7.508 ======================= Grid point 79 (23/59) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 8.845 9.735 11.431) 17.426 1.446 ( 6.845 11.136 10.025) 16.473 1.957 ( -1.752 -3.138 -2.663) 4.474 2.081 ( -0.009 -7.059 -7.030) 9.962 2.230 ( -4.929 -5.622 0.418) 7.488 2.316 ( 0.069 5.788 9.563) 11.178 2.445 ( -0.972 1.571 -3.722) 4.156 2.529 ( 2.264 -2.744 0.071) 3.559 2.627 ( 1.216 6.136 5.096) 8.068 2.737 ( 4.599 1.399 -1.369) 4.998 2.792 ( 2.223 4.006 3.725) 5.905 2.884 ( 2.635 1.748 -0.486) 3.199 2.962 ( 2.827 1.594 -1.269) 3.485 3.045 ( 1.753 4.485 -0.727) 4.870 3.201 ( -1.519 -2.347 1.574) 3.208 3.282 ( 3.044 -1.792 0.543) 3.574 3.363 ( -2.162 -4.032 -1.502) 4.815 3.430 ( 1.674 2.174 0.067) 2.745 3.557 ( 2.263 -2.540 -3.099) 4.602 3.624 ( -3.305 -1.547 -0.966) 3.775 3.710 ( -6.836 0.335 -0.616) 6.872 3.790 ( -4.737 -3.285 -0.329) 5.774 3.857 ( -0.797 -4.411 -0.168) 4.485 3.901 ( -1.876 -2.440 -0.889) 3.203 3.926 ( -1.803 -1.127 -4.135) 4.650 3.985 ( -4.668 0.985 -0.928) 4.861 4.075 ( -2.852 -1.215 -3.043) 4.344 4.160 ( -0.212 -4.734 -2.415) 5.319 4.307 ( -10.003 -0.123 -0.113) 10.004 4.349 ( -4.889 -1.763 -2.063) 5.592 4.735 ( 3.904 2.502 3.110) 5.584 4.774 ( 4.248 5.189 2.466) 7.145 4.886 ( 4.024 0.372 2.911) 4.980 4.930 ( 4.518 0.243 2.046) 4.965 5.010 ( 4.180 1.074 -0.291) 4.325 5.050 ( 2.523 1.855 -0.224) 3.140 5.103 ( 2.408 1.265 -0.489) 2.764 5.182 ( 0.142 -0.964 0.566) 1.127 5.226 ( 1.516 1.759 -0.281) 2.339 5.320 ( 1.016 0.031 0.685) 1.226 5.384 ( -2.100 0.831 3.559) 4.215 5.651 ( -5.276 -5.216 -4.485) 8.669 ======================= Grid point 80 (24/59) ======================= q-point: (-0.62 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 7.433 0.000 0.000) 7.433 1.616 ( 4.163 0.000 0.000) 4.163 1.884 ( 0.900 0.000 0.000) 0.900 1.941 ( 0.853 0.000 0.000) 0.853 2.183 ( -4.545 0.000 0.000) 4.545 2.395 ( -7.603 0.000 0.000) 7.603 2.417 ( -0.140 0.000 -0.000) 0.140 2.513 ( -1.639 0.000 0.000) 1.639 2.731 ( 5.026 0.000 -0.000) 5.026 2.745 ( 7.578 -0.000 0.000) 7.578 2.878 ( 3.430 0.000 0.000) 3.430 2.885 ( 1.277 0.000 0.000) 1.277 3.057 ( 2.207 -0.000 -0.000) 2.207 3.122 ( 5.801 0.000 0.000) 5.801 3.171 ( 1.173 0.000 0.000) 1.173 3.204 ( -2.587 -0.000 -0.000) 2.587 3.282 ( 2.505 0.000 0.000) 2.505 3.410 ( 1.922 0.000 0.000) 1.922 3.548 ( 0.131 0.000 0.000) 0.131 3.651 ( -3.168 -0.000 -0.000) 3.168 3.655 ( -5.392 0.000 0.000) 5.392 3.776 ( -4.361 0.000 0.000) 4.361 3.794 ( -5.065 0.000 0.000) 5.065 3.860 ( -1.132 0.000 0.000) 1.132 3.901 ( -1.422 0.000 0.000) 1.422 3.988 ( -7.059 0.000 0.000) 7.059 4.065 ( -3.647 0.000 0.000) 3.647 4.104 ( 0.596 0.000 0.000) 0.596 4.311 ( -9.561 -0.000 0.000) 9.561 4.318 ( -5.970 0.000 0.000) 5.970 4.776 ( 3.702 0.000 0.000) 3.702 4.869 ( 2.966 -0.000 -0.000) 2.966 4.879 ( 5.187 0.000 0.000) 5.187 4.922 ( 6.189 0.000 0.000) 6.189 5.022 ( 3.111 0.000 0.000) 3.111 5.090 ( 3.514 0.000 0.000) 3.514 5.126 ( 3.603 0.000 0.000) 3.603 5.138 ( 0.141 0.000 -0.000) 0.141 5.232 ( 2.959 0.000 0.000) 2.959 5.322 ( 0.870 0.000 0.000) 0.870 5.481 ( -2.949 -0.000 -0.000) 2.949 5.525 ( -6.188 0.000 0.000) 6.188 ======================= Grid point 85 (25/59) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 20.523 0.000 -0.000) 20.523 0.626 ( 21.212 0.000 -0.000) 21.212 1.105 ( 37.819 0.000 -0.000) 37.819 2.178 ( -5.284 -0.000 0.000) 5.284 2.397 ( -5.573 -0.000 0.000) 5.573 2.399 ( -4.950 -0.000 0.000) 4.950 2.494 ( -3.424 -0.000 0.000) 3.424 2.581 ( 2.293 0.000 -0.000) 2.293 2.637 ( -3.347 -0.000 0.000) 3.347 2.680 ( -0.218 -0.000 0.000) 0.218 2.761 ( 2.617 0.000 -0.000) 2.617 2.997 ( -0.480 -0.000 0.000) 0.480 3.021 ( -3.330 -0.000 0.000) 3.330 3.060 ( -3.042 -0.000 0.000) 3.042 3.090 ( -2.220 -0.000 0.000) 2.220 3.228 ( 2.233 0.000 -0.000) 2.233 3.253 ( 2.294 0.000 -0.000) 2.294 3.421 ( 9.227 0.000 -0.000) 9.227 3.609 ( 6.837 0.000 -0.000) 6.837 3.675 ( -3.761 -0.000 0.000) 3.761 3.702 ( -2.106 -0.000 0.000) 2.106 3.837 ( -5.059 -0.000 0.000) 5.059 3.910 ( 0.964 0.000 -0.000) 0.964 4.051 ( 0.169 0.000 -0.000) 0.169 4.205 ( -1.441 -0.000 0.000) 1.441 4.220 ( -2.512 -0.000 0.000) 2.512 4.317 ( -3.269 -0.000 0.000) 3.269 4.430 ( -2.233 -0.000 0.000) 2.233 4.433 ( -0.783 -0.000 0.000) 0.783 4.525 ( -1.866 -0.000 0.000) 1.866 4.590 ( 3.046 0.000 -0.000) 3.046 4.616 ( -2.069 -0.000 0.000) 2.069 4.643 ( -1.876 -0.000 0.000) 1.876 4.753 ( 0.019 0.000 -0.000) 0.019 4.872 ( 3.499 0.000 -0.000) 3.499 4.964 ( 2.026 0.000 -0.000) 2.026 5.040 ( 4.767 0.000 -0.000) 4.767 5.146 ( -2.069 -0.000 0.000) 2.069 5.198 ( -0.751 -0.000 0.000) 0.751 5.220 ( 2.404 0.000 -0.000) 2.404 5.343 ( -2.937 -0.000 0.000) 2.937 5.845 ( -2.555 -0.000 0.000) 2.555 ======================= Grid point 88 (26/59) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 5.704 5.704 9.209) 12.242 1.633 ( 4.924 4.924 3.016) 7.588 1.911 ( -0.511 -0.511 -1.408) 1.582 1.960 ( -0.978 -0.978 -6.876) 7.014 2.149 ( -3.058 -3.058 -4.049) 5.924 2.315 ( -5.607 -5.607 1.103) 8.006 2.409 ( 1.957 1.957 -0.401) 2.797 2.505 ( -1.877 -1.877 0.190) 2.661 2.770 ( 3.797 3.797 -1.129) 5.488 2.834 ( 5.279 5.279 2.451) 7.857 2.874 ( 1.754 1.754 -2.492) 3.516 2.888 ( 2.950 2.950 2.487) 4.857 3.070 ( 1.231 1.231 1.377) 2.220 3.087 ( 7.801 7.801 8.242) 13.772 3.184 ( -2.341 -2.341 0.045) 3.311 3.293 ( 0.726 0.726 -2.621) 2.815 3.316 ( -1.589 -1.589 -2.078) 3.061 3.444 ( -2.374 -2.374 0.102) 3.358 3.566 ( -2.972 -2.972 -2.923) 5.120 3.567 ( -1.772 -1.772 0.835) 2.642 3.582 ( -1.015 -1.015 0.998) 1.748 3.744 ( -3.229 -3.229 1.031) 4.682 3.789 ( -3.773 -3.773 -3.872) 6.593 3.866 ( -1.462 -1.462 -1.329) 2.457 3.875 ( -1.337 -1.337 0.389) 1.931 3.911 ( -4.770 -4.770 1.424) 6.894 4.040 ( 0.631 0.631 -0.283) 0.936 4.144 ( 0.535 0.535 -0.459) 0.885 4.193 ( -3.021 -3.021 -0.817) 4.349 4.293 ( -5.113 -5.113 2.719) 7.726 4.814 ( 3.557 3.557 0.136) 5.033 4.856 ( 4.392 4.392 1.084) 6.305 4.955 ( 1.480 1.480 0.165) 2.100 4.973 ( -0.309 -0.309 -1.197) 1.274 5.044 ( 2.174 2.174 -0.879) 3.197 5.068 ( 2.649 2.649 0.356) 3.764 5.126 ( 2.182 2.182 -2.794) 4.163 5.204 ( -0.122 -0.122 1.574) 1.583 5.259 ( 1.974 1.974 0.232) 2.801 5.361 ( 0.291 0.291 2.641) 2.673 5.394 ( -0.465 -0.465 3.271) 3.337 5.499 ( -4.845 -4.845 -6.297) 9.305 ======================= Grid point 89 (27/59) ======================= q-point: (-0.62 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 7.002 -6.485 -6.113) 11.334 1.662 ( 3.967 -6.066 -3.977) 8.267 1.892 ( -0.337 1.990 -1.870) 2.752 1.980 ( -2.462 6.334 1.811) 7.033 2.101 ( 0.178 5.127 -1.635) 5.384 2.270 ( -7.806 -2.614 0.507) 8.248 2.467 ( 1.401 0.778 4.621) 4.891 2.514 ( -1.010 -0.036 3.144) 3.302 2.744 ( 4.594 -0.320 -6.738) 8.161 2.825 ( -0.509 0.612 -5.421) 5.479 2.870 ( 7.744 -0.449 -0.304) 7.763 2.949 ( 2.437 -1.838 0.899) 3.183 3.068 ( 4.286 -2.944 -2.207) 5.649 3.147 ( -0.542 -6.150 0.292) 6.181 3.158 ( 2.016 -1.519 -2.050) 3.252 3.279 ( 1.174 3.365 -0.144) 3.566 3.332 ( 3.969 4.016 2.131) 6.035 3.422 ( -2.561 -0.338 1.669) 3.075 3.527 ( -7.054 -0.164 -0.537) 7.076 3.550 ( -8.272 0.527 0.785) 8.326 3.633 ( 1.178 0.438 2.631) 2.916 3.715 ( -2.661 -2.288 -1.036) 3.659 3.761 ( -0.187 5.089 1.161) 5.223 3.849 ( -4.194 -1.365 0.794) 4.482 3.889 ( -1.152 0.763 4.165) 4.388 3.919 ( -3.883 0.093 3.431) 5.183 4.063 ( 1.213 0.461 2.006) 2.389 4.140 ( 0.413 -0.281 1.243) 1.340 4.198 ( -3.282 0.789 1.549) 3.714 4.285 ( -5.269 -2.369 4.452) 7.293 4.825 ( 5.442 -0.277 -2.187) 5.871 4.893 ( 2.803 -3.099 -2.243) 4.743 4.927 ( 2.553 2.480 -1.301) 3.790 4.953 ( 1.005 0.573 -2.635) 2.878 5.046 ( 1.229 1.227 -1.497) 2.293 5.084 ( -0.338 -1.029 -2.411) 2.643 5.124 ( 3.344 3.775 -1.684) 5.317 5.196 ( 0.378 -2.402 0.173) 2.438 5.276 ( 1.330 0.266 -0.703) 1.527 5.336 ( -1.465 -2.914 -3.094) 4.496 5.386 ( 1.941 -2.034 0.473) 2.851 5.503 ( -5.092 5.097 4.178) 8.329 ======================= Grid point 90 (28/59) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 11.080 -11.080 -7.440) 17.346 1.431 ( 10.716 -10.716 -9.442) 17.856 1.930 ( -4.936 4.936 -0.402) 6.992 2.065 ( -8.803 8.803 -3.402) 12.906 2.205 ( 4.151 -4.151 -5.266) 7.886 2.218 ( -1.138 1.138 6.176) 6.382 2.513 ( 2.965 -2.965 2.057) 4.671 2.574 ( 3.868 -3.868 -5.142) 7.508 2.586 ( -1.112 1.112 3.583) 3.913 2.754 ( 0.194 -0.194 -4.222) 4.231 2.827 ( 4.841 -4.841 1.304) 6.969 2.892 ( 1.042 -1.042 -1.663) 2.223 3.013 ( 2.166 -2.166 0.029) 3.063 3.105 ( 2.989 -2.989 2.276) 4.801 3.153 ( -1.080 1.080 -2.043) 2.551 3.320 ( -3.286 3.286 0.179) 4.650 3.332 ( 3.453 -3.453 -0.665) 4.928 3.428 ( -0.473 0.473 -1.550) 1.688 3.564 ( -5.847 5.847 0.041) 8.269 3.610 ( -2.530 2.530 1.177) 3.767 3.694 ( -0.311 0.311 3.914) 3.938 3.702 ( -4.361 4.361 -0.308) 6.174 3.825 ( -0.984 0.984 -1.173) 1.820 3.869 ( -3.411 3.411 1.499) 5.051 3.966 ( -0.672 0.672 1.431) 1.718 3.975 ( -1.448 1.448 4.840) 5.255 4.138 ( -1.054 1.054 8.048) 8.184 4.185 ( -3.204 3.204 0.699) 4.585 4.249 ( 0.419 -0.419 6.578) 6.605 4.357 ( -2.483 2.483 4.998) 6.108 4.741 ( 4.336 -4.336 -4.439) 7.570 4.798 ( 4.429 -4.429 -2.889) 6.898 4.880 ( 2.688 -2.688 -4.492) 5.885 4.923 ( 0.144 -0.144 -3.339) 3.345 5.040 ( -0.786 0.786 -1.890) 2.193 5.046 ( 0.589 -0.589 -1.058) 1.347 5.143 ( -1.289 1.289 -3.353) 3.817 5.144 ( 1.166 -1.166 -0.274) 1.671 5.230 ( 1.905 -1.905 -1.648) 3.158 5.292 ( -0.288 0.288 -1.929) 1.972 5.391 ( 1.846 -1.846 2.343) 3.508 5.623 ( -5.106 5.106 2.464) 7.629 ======================= Grid point 92 (29/59) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 18.053 -8.652 -0.000) 20.019 0.965 ( 19.300 -6.496 -0.000) 20.364 1.678 ( 31.381 -9.426 -0.000) 32.766 2.076 ( -6.234 3.046 0.000) 6.939 2.256 ( -7.062 5.969 0.000) 9.247 2.352 ( -4.426 -0.018 0.000) 4.426 2.434 ( -5.079 -2.237 0.000) 5.550 2.547 ( -1.475 1.986 0.000) 2.474 2.630 ( -0.184 -0.472 0.000) 0.507 2.707 ( -1.303 -2.924 0.000) 3.202 2.770 ( -0.415 -0.259 0.000) 0.489 2.930 ( -4.585 2.162 0.000) 5.069 3.009 ( -4.754 -1.195 0.000) 4.902 3.037 ( 0.766 -1.267 -0.000) 1.480 3.097 ( 2.852 -2.230 -0.000) 3.621 3.255 ( 3.083 1.036 -0.000) 3.252 3.318 ( 4.166 -2.324 -0.000) 4.770 3.512 ( 3.851 3.680 -0.000) 5.327 3.639 ( -0.511 -0.800 0.000) 0.949 3.668 ( -1.584 -0.044 0.000) 1.585 3.719 ( 2.126 0.985 -0.000) 2.343 3.755 ( 0.895 -0.476 -0.000) 1.013 3.908 ( -2.264 1.265 0.000) 2.594 4.015 ( 0.512 7.723 -0.000) 7.740 4.119 ( 0.974 5.562 -0.000) 5.646 4.191 ( -2.920 6.745 0.000) 7.350 4.228 ( -3.657 -0.920 0.000) 3.771 4.395 ( -2.803 1.408 0.000) 3.136 4.419 ( -1.813 -0.329 0.000) 1.843 4.489 ( -0.139 4.505 -0.000) 4.507 4.562 ( 0.630 -1.801 -0.000) 1.908 4.644 ( 2.838 -2.189 -0.000) 3.584 4.654 ( -2.456 -4.013 0.000) 4.705 4.825 ( 2.050 -6.426 -0.000) 6.745 4.913 ( 0.316 1.014 -0.000) 1.062 4.989 ( -1.515 -3.392 0.000) 3.715 5.103 ( 2.753 -1.256 -0.000) 3.026 5.124 ( -2.735 -1.790 0.000) 3.269 5.168 ( -1.024 1.738 0.000) 2.017 5.274 ( 4.075 -0.333 -0.000) 4.089 5.336 ( -1.638 -3.064 0.000) 3.474 5.772 ( -4.125 3.312 0.000) 5.290 ======================= Grid point 93 (30/59) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 18.168 0.000 7.178) 19.534 0.996 ( 18.771 0.000 10.119) 21.324 1.689 ( 30.780 0.000 10.971) 32.677 2.092 ( -5.401 -0.000 -0.994) 5.492 2.264 ( -6.632 -0.000 -4.518) 8.024 2.352 ( -5.657 -0.000 0.468) 5.676 2.435 ( -4.727 -0.000 1.225) 4.884 2.559 ( -2.269 -0.000 -1.603) 2.778 2.629 ( -1.238 -0.000 1.056) 1.627 2.672 ( 0.123 0.000 -0.240) 0.269 2.761 ( -0.225 -0.000 -1.295) 1.314 2.945 ( -3.871 -0.000 -1.255) 4.069 2.980 ( -1.622 -0.000 -2.752) 3.195 3.027 ( 0.408 0.000 0.242) 0.475 3.097 ( -0.106 0.000 2.934) 2.936 3.273 ( 3.502 0.000 -0.988) 3.639 3.304 ( 3.199 0.000 2.377) 3.986 3.510 ( 4.901 0.000 -3.249) 5.880 3.619 ( -1.793 -0.000 -1.773) 2.522 3.676 ( -2.184 -0.000 0.094) 2.186 3.718 ( 6.446 0.000 0.867) 6.504 3.786 ( -3.915 -0.000 3.748) 5.420 3.939 ( 0.749 0.000 1.300) 1.500 4.029 ( 1.054 -0.000 -4.773) 4.888 4.100 ( -1.501 -0.000 -4.951) 5.173 4.202 ( -3.213 -0.000 -4.457) 5.494 4.268 ( -1.864 -0.000 -1.528) 2.410 4.310 ( -3.517 -0.000 -9.887) 10.494 4.446 ( 0.935 0.000 4.134) 4.238 4.515 ( -1.147 0.000 2.970) 3.183 4.549 ( -0.410 -0.000 -2.650) 2.682 4.609 ( -0.211 0.000 2.296) 2.306 4.713 ( 0.179 0.000 4.803) 4.806 4.762 ( 1.444 0.000 0.562) 1.549 4.886 ( 1.250 0.000 -1.731) 2.135 5.012 ( -2.017 -0.000 1.942) 2.800 5.084 ( 1.282 0.000 0.522) 1.384 5.142 ( -0.145 0.000 2.515) 2.519 5.211 ( -0.958 0.000 4.572) 4.671 5.260 ( 2.371 0.000 -0.898) 2.535 5.315 ( -0.464 -0.000 0.067) 0.468 5.798 ( -5.048 -0.000 -0.071) 5.048 ======================= Grid point 98 (31/59) ======================= q-point: (-0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( -0.600 -0.600 -4.264) 4.348 1.613 ( 0.600 0.600 -4.264) 4.348 1.840 ( -0.994 -0.994 -6.642) 6.789 1.840 ( 0.994 0.994 -6.642) 6.789 2.216 ( -5.752 -5.752 5.098) 9.599 2.216 ( 5.752 5.752 5.098) 9.599 2.556 ( -0.538 -0.538 4.095) 4.165 2.556 ( 0.538 0.538 4.095) 4.165 2.704 ( -2.070 -2.070 -6.439) 7.073 2.704 ( 2.070 2.070 -6.439) 7.073 2.944 ( -3.137 -3.137 -1.384) 4.648 2.944 ( 3.137 3.137 -1.384) 4.648 3.126 ( -4.066 -4.066 -0.507) 5.772 3.126 ( 4.066 4.066 -0.507) 5.772 3.179 ( -1.650 -1.650 -1.924) 3.024 3.179 ( 1.650 1.650 -1.924) 3.024 3.411 ( -5.191 -5.191 -0.966) 7.404 3.411 ( 5.191 5.191 -0.966) 7.404 3.460 ( -1.267 -1.267 1.077) 2.091 3.460 ( 1.267 1.267 1.077) 2.091 3.687 ( -1.721 -1.721 0.713) 2.537 3.687 ( 1.721 1.721 0.713) 2.537 3.812 ( -3.779 -3.779 2.010) 5.710 3.812 ( 3.779 3.779 2.010) 5.710 3.957 ( -0.581 -0.581 4.296) 4.374 3.957 ( 0.581 0.581 4.296) 4.374 4.134 ( -1.515 -1.515 4.682) 5.149 4.134 ( 1.515 1.515 4.682) 5.149 4.290 ( -3.308 -3.308 5.708) 7.380 4.290 ( 3.308 3.308 5.708) 7.380 4.854 ( -1.974 -1.974 -3.692) 4.628 4.854 ( 1.974 1.974 -3.692) 4.628 4.909 ( -0.003 -0.003 -3.468) 3.468 4.909 ( 0.003 0.003 -3.468) 3.468 5.032 ( -0.783 -0.783 -2.978) 3.177 5.032 ( 0.783 0.783 -2.978) 3.177 5.142 ( -2.433 -2.433 -2.564) 4.291 5.142 ( 2.433 2.433 -2.564) 4.291 5.272 ( -0.506 -0.506 -1.367) 1.542 5.272 ( 0.506 0.506 -1.367) 1.542 5.487 ( -0.279 -0.279 3.065) 3.090 5.487 ( 0.279 0.279 3.065) 3.090 ======================= Grid point 101 (32/59) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 15.169 -10.001 -0.000) 18.169 1.326 ( 16.664 -8.395 -0.000) 18.659 1.905 ( -7.461 7.202 0.000) 10.370 2.015 ( -8.685 11.290 0.000) 14.244 2.156 ( 12.615 -8.536 -0.000) 15.232 2.310 ( -2.243 -0.817 0.000) 2.387 2.471 ( 3.035 -6.279 -0.000) 6.974 2.515 ( -2.411 -1.663 0.000) 2.929 2.596 ( -4.228 0.103 0.000) 4.229 2.705 ( -2.555 0.234 0.000) 2.566 2.797 ( -0.366 -4.174 0.000) 4.191 2.863 ( -2.225 -3.117 0.000) 3.829 2.957 ( -5.924 -1.923 0.000) 6.228 3.075 ( 3.622 -0.865 -0.000) 3.724 3.223 ( 8.582 -1.484 -0.000) 8.710 3.292 ( 1.538 0.763 -0.000) 1.717 3.385 ( 2.751 0.898 -0.000) 2.894 3.459 ( 2.625 5.833 -0.000) 6.396 3.599 ( -1.435 5.276 0.000) 5.468 3.643 ( -0.668 5.796 -0.000) 5.834 3.660 ( -2.768 -0.116 0.000) 2.770 3.808 ( -3.730 3.946 0.000) 5.430 3.859 ( 2.621 1.128 -0.000) 2.854 3.896 ( 2.046 6.079 -0.000) 6.415 4.030 ( 1.698 5.228 -0.000) 5.497 4.107 ( 1.609 3.842 -0.000) 4.165 4.234 ( -0.505 -2.045 0.000) 2.107 4.320 ( -1.637 3.772 0.000) 4.112 4.398 ( -1.771 -1.135 0.000) 2.103 4.434 ( -0.802 1.915 0.000) 2.076 4.641 ( 1.112 -4.280 -0.000) 4.422 4.690 ( -3.450 -6.254 0.000) 7.143 4.729 ( 2.971 -4.425 -0.000) 5.330 4.881 ( -0.279 1.339 0.000) 1.368 4.933 ( -0.486 -4.101 0.000) 4.130 4.970 ( -3.494 -0.485 0.000) 3.528 5.092 ( -2.053 1.528 0.000) 2.559 5.116 ( -3.359 -2.386 0.000) 4.120 5.201 ( 3.838 -2.205 -0.000) 4.426 5.305 ( 1.515 1.838 -0.000) 2.382 5.395 ( 1.874 -5.092 -0.000) 5.426 5.649 ( -5.361 4.246 0.000) 6.839 ======================= Grid point 102 (33/59) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 16.725 -6.049 4.691) 18.394 1.287 ( 17.513 -4.365 7.367) 19.494 1.990 ( -5.327 4.188 -0.189) 6.778 2.050 ( 7.324 -3.611 -0.206) 8.169 2.178 ( -3.370 5.785 3.436) 7.526 2.278 ( 2.398 -1.650 -2.622) 3.918 2.395 ( -2.256 -3.114 1.734) 4.218 2.512 ( -3.111 -0.303 -0.201) 3.132 2.593 ( -3.843 -0.506 -0.285) 3.887 2.700 ( -0.168 -2.703 2.207) 3.493 2.756 ( -1.279 -1.062 0.440) 1.720 2.842 ( -7.025 -1.151 1.190) 7.217 2.927 ( -5.572 -1.428 -0.293) 5.760 3.089 ( 4.862 0.889 0.180) 4.945 3.169 ( 7.514 -2.740 -1.267) 8.098 3.314 ( 4.879 0.849 0.672) 4.998 3.377 ( 3.954 -0.393 -0.763) 4.046 3.528 ( 1.692 3.500 -2.605) 4.680 3.616 ( -0.577 1.392 -2.548) 2.961 3.645 ( 0.223 -0.459 -0.973) 1.099 3.734 ( -1.654 1.234 4.039) 4.536 3.824 ( 5.062 -1.074 -1.432) 5.369 3.880 ( -1.801 6.748 -0.205) 6.988 4.006 ( 1.044 6.596 -2.654) 7.186 4.080 ( -0.126 2.662 -4.097) 4.887 4.146 ( -1.172 3.362 -4.320) 5.598 4.183 ( -1.383 2.082 -0.935) 2.668 4.282 ( -2.073 -0.265 -9.365) 9.595 4.387 ( -1.372 5.105 0.172) 5.289 4.507 ( 0.094 2.782 0.923) 2.933 4.581 ( -0.197 -3.161 2.966) 4.339 4.632 ( -0.088 -6.777 3.632) 7.689 4.719 ( -0.027 -1.805 4.122) 4.500 4.840 ( 1.266 -4.250 -0.250) 4.442 4.892 ( -3.695 -4.325 0.639) 5.724 4.989 ( -2.497 -0.199 0.870) 2.651 5.088 ( -2.319 -1.435 0.608) 2.794 5.155 ( -2.056 -0.211 7.327) 7.613 5.180 ( 2.150 -0.390 0.314) 2.208 5.314 ( 1.660 -1.201 -1.773) 2.709 5.335 ( 2.926 -0.679 0.066) 3.005 5.696 ( -6.073 2.899 -0.684) 6.764 ======================= Grid point 103 (34/59) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 15.107 0.000 8.119) 17.150 1.388 ( 15.457 0.000 10.123) 18.477 1.998 ( -4.701 -0.000 -2.406) 5.281 2.007 ( -5.861 -0.000 -4.503) 7.391 2.247 ( -4.811 -0.000 -0.448) 4.832 2.278 ( 12.637 0.000 7.805) 14.853 2.415 ( -2.803 -0.000 2.603) 3.825 2.508 ( -2.233 -0.000 -0.273) 2.250 2.585 ( -3.614 -0.000 1.530) 3.925 2.710 ( -0.614 -0.000 1.160) 1.312 2.775 ( 3.106 0.000 2.969) 4.297 2.848 ( -7.077 -0.000 -0.146) 7.078 2.913 ( -2.696 -0.000 -0.057) 2.696 3.071 ( 5.154 0.000 -1.308) 5.317 3.163 ( 3.904 0.000 1.884) 4.335 3.295 ( 4.014 0.000 -3.521) 5.339 3.379 ( 2.867 0.000 -0.186) 2.873 3.475 ( 1.343 -0.000 -6.136) 6.281 3.566 ( -0.235 -0.000 -3.868) 3.875 3.643 ( -1.955 -0.000 -0.206) 1.966 3.798 ( -1.729 -0.000 2.838) 3.323 3.804 ( 4.131 0.000 0.033) 4.131 3.944 ( 0.335 -0.000 -4.924) 4.935 3.959 ( -0.317 -0.000 -1.319) 1.357 4.036 ( -2.250 -0.000 -9.963) 10.214 4.073 ( 0.696 0.000 -0.742) 1.017 4.140 ( -1.978 -0.000 -6.074) 6.387 4.243 ( 0.957 0.000 -1.192) 1.528 4.485 ( -2.633 -0.000 1.463) 3.012 4.528 ( -0.354 0.000 2.367) 2.394 4.595 ( 2.488 0.000 4.131) 4.822 4.659 ( -1.315 0.000 5.058) 5.226 4.743 ( 1.279 0.000 0.549) 1.392 4.822 ( 0.910 0.000 3.117) 3.247 4.862 ( -3.915 -0.000 1.202) 4.095 4.978 ( -1.620 -0.000 -1.132) 1.976 5.081 ( -2.303 -0.000 0.108) 2.305 5.179 ( 1.586 0.000 0.656) 1.716 5.243 ( -0.407 -0.000 -1.378) 1.437 5.285 ( 0.140 0.000 2.768) 2.772 5.363 ( 3.353 0.000 4.776) 5.835 5.701 ( -6.419 -0.000 -1.915) 6.699 ======================= Grid point 108 (35/59) ======================= q-point: ( 0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 5.152 -1.013 -0.000) 5.250 1.572 ( -1.013 5.152 0.000) 5.250 1.746 ( 5.286 -1.709 -0.000) 5.556 1.746 ( -1.709 5.286 0.000) 5.556 2.287 ( -2.386 -2.623 0.000) 3.546 2.287 ( -2.623 -2.386 0.000) 3.546 2.536 ( -2.265 -4.007 0.000) 4.603 2.536 ( -4.007 -2.265 0.000) 4.603 2.619 ( 1.039 -2.596 0.000) 2.796 2.619 ( -2.596 1.039 0.000) 2.796 2.864 ( -2.929 -4.761 0.000) 5.590 2.864 ( -4.761 -2.929 0.000) 5.590 3.049 ( 6.795 -6.828 -0.000) 9.633 3.049 ( -6.828 6.795 0.000) 9.633 3.270 ( 6.445 2.615 -0.000) 6.955 3.270 ( 2.615 6.445 -0.000) 6.955 3.432 ( 3.242 2.015 -0.000) 3.817 3.432 ( 2.015 3.242 0.000) 3.817 3.543 ( 5.134 4.321 -0.000) 6.711 3.543 ( 4.321 5.134 -0.000) 6.711 3.678 ( 1.075 -2.985 0.000) 3.172 3.678 ( -2.985 1.075 0.000) 3.172 3.877 ( 2.495 2.400 -0.000) 3.462 3.877 ( 2.400 2.495 0.000) 3.462 4.061 ( 4.760 0.851 -0.000) 4.835 4.061 ( 0.851 4.760 -0.000) 4.835 4.263 ( 0.406 -0.648 0.000) 0.765 4.263 ( -0.648 0.406 0.000) 0.765 4.405 ( -0.838 -0.900 0.000) 1.229 4.405 ( -0.900 -0.838 0.000) 1.229 4.694 ( -3.526 -3.864 0.000) 5.231 4.694 ( -3.864 -3.526 0.000) 5.231 4.839 ( 1.663 -1.756 0.000) 2.418 4.839 ( -1.756 1.663 0.000) 2.418 4.939 ( -0.819 -2.400 0.000) 2.536 4.939 ( -2.400 -0.819 0.000) 2.536 5.089 ( -0.979 -2.770 0.000) 2.938 5.089 ( -2.770 -0.979 0.000) 2.938 5.275 ( 3.051 -0.638 -0.000) 3.117 5.275 ( -0.638 3.051 0.000) 3.117 5.513 ( 3.171 -5.325 -0.000) 6.198 5.513 ( -5.325 3.171 0.000) 6.198 ======================= Grid point 110 (36/59) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 13.258 -6.742 2.597) 15.099 1.584 ( 13.668 -4.660 4.768) 15.208 1.822 ( -5.150 7.486 1.602) 9.227 1.920 ( -7.500 10.341 2.635) 13.043 2.127 ( -2.994 -2.839 -8.125) 9.113 2.317 ( -3.127 -2.304 2.127) 4.428 2.456 ( -3.322 -6.225 0.576) 7.080 2.509 ( -3.927 -3.280 0.684) 5.162 2.571 ( 0.473 -1.111 2.007) 2.342 2.678 ( -5.102 0.335 3.046) 5.952 2.759 ( -2.771 -6.559 -0.777) 7.162 2.843 ( -6.195 -2.665 0.806) 6.792 2.971 ( 10.238 -6.337 3.125) 12.440 3.134 ( 2.696 3.529 0.112) 4.442 3.298 ( 6.502 1.058 -1.901) 6.857 3.353 ( 4.490 5.323 -0.901) 7.021 3.406 ( 3.313 2.508 -2.821) 5.022 3.516 ( 2.934 1.352 1.803) 3.700 3.578 ( 1.607 3.089 -1.802) 3.921 3.645 ( 1.350 4.813 -1.024) 5.102 3.674 ( 0.756 2.855 3.314) 4.439 3.745 ( -2.964 6.161 -0.732) 6.875 3.868 ( 3.165 3.182 -4.151) 6.113 3.927 ( 1.206 4.024 0.507) 4.231 4.044 ( 2.742 1.356 -4.489) 5.432 4.095 ( 0.003 3.270 -4.232) 5.348 4.209 ( 2.331 -1.065 -3.147) 4.058 4.261 ( -0.146 0.734 -6.252) 6.297 4.302 ( -2.248 2.592 -3.834) 5.145 4.472 ( 1.439 2.852 2.248) 3.906 4.622 ( -3.452 -5.411 2.270) 6.808 4.693 ( -4.170 -4.846 5.058) 8.152 4.785 ( 1.584 -5.781 2.709) 6.578 4.870 ( -2.963 -0.431 0.008) 2.994 4.907 ( -2.024 -3.592 1.895) 4.537 4.976 ( -1.482 -1.975 2.618) 3.599 5.059 ( -3.592 -1.205 -0.159) 3.792 5.103 ( -3.299 -0.671 6.482) 7.304 5.261 ( 4.370 -1.210 0.188) 4.538 5.315 ( 0.289 2.159 0.073) 2.179 5.423 ( 3.378 -4.693 -1.580) 5.994 5.559 ( -6.304 3.796 -1.015) 7.428 ======================= Grid point 111 (37/59) ======================= q-point: (-0.25 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 12.671 -3.960 4.070) 13.885 1.612 ( 12.733 -2.984 5.344) 14.128 1.900 ( -5.972 1.843 -2.334) 6.672 1.942 ( -3.735 0.794 -5.199) 6.451 2.125 ( -4.784 4.239 1.421) 6.548 2.321 ( -5.267 1.850 1.821) 5.872 2.411 ( -2.706 -3.965 4.274) 6.427 2.501 ( -0.539 -1.196 2.784) 3.078 2.600 ( 1.278 -1.833 2.512) 3.363 2.674 ( -5.910 -2.952 0.930) 6.671 2.720 ( -7.007 -1.317 3.054) 7.756 2.820 ( -4.760 -1.669 0.023) 5.044 2.968 ( 10.012 -3.096 5.733) 11.945 3.148 ( 4.992 0.568 -2.309) 5.529 3.254 ( 7.608 -0.251 -3.134) 8.232 3.362 ( 4.741 0.670 -5.016) 6.934 3.405 ( 4.341 3.107 -3.348) 6.301 3.497 ( 1.099 -1.274 -4.100) 4.432 3.570 ( -0.830 -1.124 -2.581) 2.935 3.648 ( 2.871 0.790 -0.934) 3.121 3.768 ( 0.389 2.935 1.547) 3.340 3.815 ( -0.338 5.774 -0.984) 5.867 3.880 ( 1.668 4.846 -0.927) 5.208 3.961 ( 0.063 1.327 -5.110) 5.280 4.005 ( -0.412 0.723 -6.482) 6.535 4.077 ( -0.044 2.805 -0.431) 2.838 4.138 ( 0.728 -1.924 -4.626) 5.063 4.210 ( 3.290 6.204 -1.587) 7.200 4.377 ( -1.086 8.299 0.180) 8.372 4.508 ( 0.618 0.489 -0.526) 0.948 4.641 ( -1.885 -1.271 6.561) 6.943 4.688 ( -2.657 -5.674 4.586) 7.764 4.767 ( -0.586 -3.592 3.352) 4.948 4.826 ( -1.500 -3.889 -0.016) 4.168 4.884 ( -0.822 -4.591 2.474) 5.279 4.952 ( -4.173 -2.895 1.415) 5.272 5.042 ( -4.441 -0.871 -0.388) 4.542 5.192 ( -2.419 0.095 2.675) 3.608 5.256 ( 3.207 -1.609 1.296) 3.815 5.310 ( 1.914 -1.134 -1.559) 2.717 5.402 ( 3.415 1.231 4.151) 5.514 5.587 ( -6.669 2.709 -1.676) 7.390 ======================= Grid point 112 (38/59) ======================= q-point: (-0.12 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 4.848 0.000 -1.199) 4.994 1.593 ( 1.175 -0.000 -4.802) 4.944 1.883 ( -2.074 -0.000 -1.991) 2.875 1.921 ( 4.593 0.000 4.220) 6.237 2.170 ( -4.871 -0.000 2.416) 5.438 2.394 ( -3.540 -0.000 3.234) 4.795 2.461 ( -2.231 0.000 5.388) 5.832 2.537 ( 0.194 0.000 2.755) 2.762 2.593 ( 2.296 0.000 0.530) 2.357 2.692 ( -3.281 -0.000 1.644) 3.670 2.741 ( -7.971 -0.000 2.446) 8.337 2.802 ( -3.297 -0.000 -0.243) 3.306 3.005 ( -0.239 -0.000 -1.240) 1.262 3.088 ( 2.286 0.000 -4.884) 5.392 3.222 ( 6.628 0.000 -0.274) 6.633 3.290 ( 5.317 0.000 -5.161) 7.410 3.355 ( 6.261 0.000 -3.886) 7.369 3.420 ( 2.145 0.000 -4.296) 4.802 3.521 ( -1.357 -0.000 -1.860) 2.302 3.678 ( 3.393 0.000 3.400) 4.804 3.820 ( 0.586 0.000 1.994) 2.078 3.835 ( 3.347 0.000 -2.374) 4.103 3.874 ( -1.983 -0.000 -5.243) 5.606 3.909 ( 1.542 0.000 -2.077) 2.587 3.936 ( 0.271 -0.000 -2.186) 2.203 4.070 ( -1.290 -0.000 -2.425) 2.747 4.116 ( 2.427 0.000 2.331) 3.365 4.251 ( 3.614 0.000 -2.556) 4.427 4.471 ( -1.815 -0.000 1.542) 2.382 4.555 ( -1.124 0.000 2.853) 3.067 4.648 ( -0.900 -0.000 1.660) 1.888 4.704 ( 0.031 0.000 1.628) 1.628 4.751 ( -2.721 -0.000 0.748) 2.821 4.838 ( -0.794 0.000 2.586) 2.705 4.871 ( -0.354 0.000 2.287) 2.314 4.945 ( -2.881 -0.000 0.678) 2.960 5.034 ( -5.039 -0.000 0.902) 5.119 5.203 ( 1.835 0.000 -0.625) 1.939 5.219 ( 1.231 0.000 -2.524) 2.808 5.297 ( -0.236 -0.000 -0.086) 0.251 5.502 ( 1.618 0.000 5.235) 5.479 5.589 ( -3.976 -0.000 0.373) 3.993 ======================= Grid point 118 (39/59) ======================= q-point: ( 0.62 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 1.350 1.350 -2.074) 2.819 1.779 ( 2.483 2.483 -1.119) 3.685 1.815 ( -1.311 -1.311 -0.305) 1.879 1.859 ( 2.088 2.088 3.416) 4.515 2.057 ( 2.469 2.469 3.483) 4.931 2.250 ( -4.025 -4.025 -0.685) 5.734 2.423 ( -4.372 -4.372 2.483) 6.662 2.500 ( -1.947 -1.947 3.320) 4.313 2.603 ( -1.854 -1.854 4.635) 5.325 2.651 ( -5.729 -5.729 4.312) 9.178 2.706 ( -4.021 -4.021 -0.245) 5.691 2.779 ( -4.362 -4.362 1.691) 6.397 3.106 ( 1.583 1.583 -1.571) 2.735 3.173 ( 3.755 3.755 -2.288) 5.783 3.347 ( 3.230 3.230 -4.538) 6.438 3.382 ( 5.411 5.411 -0.822) 7.696 3.398 ( 3.959 3.959 -4.655) 7.281 3.535 ( -1.796 -1.796 -0.818) 2.668 3.619 ( 4.280 4.280 -0.115) 6.054 3.621 ( 0.182 0.182 -5.743) 5.749 3.689 ( 3.530 3.530 -0.717) 5.044 3.778 ( 2.665 2.665 2.492) 4.518 3.867 ( 3.983 3.983 -1.711) 5.887 3.968 ( 0.712 0.712 -6.316) 6.395 3.975 ( 2.818 2.818 0.598) 4.030 4.034 ( 1.694 1.694 -2.643) 3.567 4.160 ( 0.181 0.181 -5.673) 5.679 4.242 ( 4.784 4.784 -2.734) 7.297 4.263 ( 1.731 1.731 -0.853) 2.592 4.517 ( 2.710 2.710 -0.930) 3.944 4.634 ( -2.826 -2.826 6.184) 7.363 4.686 ( -5.308 -5.308 3.610) 8.330 4.815 ( -4.393 -4.393 3.707) 7.235 4.848 ( -2.376 -2.376 3.433) 4.804 4.914 ( -3.180 -3.180 3.074) 5.447 4.964 ( -2.725 -2.725 0.023) 3.854 4.995 ( -3.731 -3.731 -0.631) 5.313 5.162 ( -1.978 -1.978 4.708) 5.476 5.296 ( 1.211 1.211 -1.618) 2.356 5.356 ( 0.858 0.858 2.886) 3.131 5.442 ( 0.918 0.918 0.783) 1.517 5.471 ( -0.840 -0.840 -1.529) 1.936 ======================= Grid point 120 (40/59) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -1.924 -4.056 -10.846) 11.738 1.574 ( -5.557 -2.469 -12.563) 13.957 1.912 ( 5.232 0.008 3.998) 6.584 1.989 ( 5.449 4.826 7.292) 10.303 2.151 ( 2.574 -2.510 5.147) 6.278 2.286 ( -5.097 5.154 4.467) 8.515 2.431 ( -2.604 -0.866 4.906) 5.621 2.535 ( -1.074 -1.163 3.716) 4.039 2.624 ( -5.221 -3.559 3.293) 7.126 2.646 ( -2.747 -2.647 3.948) 5.491 2.670 ( -3.470 -2.279 1.348) 4.365 2.759 ( -4.362 -1.911 1.563) 5.012 2.983 ( -3.697 -2.462 -13.917) 14.608 3.101 ( -0.212 -0.095 -9.076) 9.079 3.325 ( 6.674 1.909 -1.310) 7.064 3.365 ( 5.611 1.364 -4.592) 7.377 3.435 ( 1.996 0.993 -2.235) 3.157 3.484 ( 7.171 -0.408 -0.928) 7.242 3.539 ( 3.166 -1.302 -2.299) 4.123 3.691 ( 1.741 3.661 0.956) 4.166 3.775 ( -0.324 5.568 0.869) 5.645 3.821 ( -0.760 1.628 0.894) 2.007 3.894 ( 1.781 0.282 -0.116) 1.807 3.932 ( 1.459 0.061 -4.630) 4.855 3.954 ( 5.046 1.683 -0.416) 5.335 4.046 ( -1.521 0.404 -2.970) 3.362 4.170 ( 5.533 1.770 2.047) 6.160 4.252 ( 6.070 5.474 -1.594) 8.328 4.364 ( -1.199 10.441 1.000) 10.557 4.516 ( 1.107 -0.411 -0.147) 1.190 4.660 ( -6.069 -2.808 1.365) 6.825 4.699 ( -0.189 0.596 3.039) 3.102 4.785 ( -0.918 -8.051 2.797) 8.572 4.844 ( -2.842 -4.209 3.460) 6.145 4.901 ( -1.326 -2.370 1.353) 3.034 4.918 ( -3.820 -4.007 2.065) 5.909 4.961 ( -5.849 -0.895 -0.315) 5.925 5.181 ( -2.757 -0.456 1.482) 3.163 5.270 ( 2.145 -0.586 -2.806) 3.580 5.319 ( 1.439 -2.149 -1.704) 3.097 5.462 ( -3.852 1.583 -1.757) 4.520 5.568 ( 2.849 2.643 8.747) 9.572 ======================= Grid point 121 (41/59) ======================= q-point: (-0.12 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( -6.367 -0.000 -15.801) 17.036 1.369 ( -9.728 -0.000 -14.510) 17.469 1.973 ( 3.683 0.000 3.979) 5.422 2.133 ( 8.720 0.000 6.132) 10.661 2.174 ( -0.103 0.000 2.935) 2.937 2.396 ( -2.299 -0.000 3.743) 4.393 2.491 ( -2.709 -0.000 -6.596) 7.131 2.539 ( 0.033 0.000 0.663) 0.664 2.582 ( -0.467 -0.000 -1.167) 1.257 2.654 ( -3.414 -0.000 1.078) 3.580 2.702 ( -6.830 -0.000 4.751) 8.320 2.782 ( -1.648 -0.000 2.858) 3.299 2.800 ( -3.889 -0.000 -3.873) 5.488 2.987 ( -4.807 -0.000 -5.134) 7.033 3.292 ( 3.446 0.000 -3.979) 5.263 3.341 ( 5.938 0.000 -2.582) 6.476 3.391 ( -1.623 -0.000 -2.636) 3.095 3.495 ( 8.927 0.000 -0.497) 8.940 3.526 ( 6.633 0.000 2.782) 7.193 3.734 ( -0.263 0.000 0.967) 1.003 3.788 ( -0.554 -0.000 -3.675) 3.717 3.877 ( 2.952 0.000 3.469) 4.555 3.887 ( 0.080 0.000 0.757) 0.761 3.903 ( -1.156 -0.000 -0.266) 1.186 3.947 ( 5.191 0.000 -0.640) 5.230 4.020 ( -1.275 -0.000 -1.093) 1.679 4.205 ( 6.490 0.000 2.023) 6.798 4.284 ( 6.335 0.000 -1.606) 6.536 4.484 ( -0.215 0.000 2.499) 2.508 4.564 ( -2.396 -0.000 0.583) 2.466 4.633 ( -1.035 -0.000 -0.432) 1.121 4.679 ( -3.192 -0.000 0.619) 3.252 4.754 ( 1.430 0.000 -0.808) 1.642 4.824 ( -3.070 -0.000 0.184) 3.076 4.889 ( -0.912 -0.000 -1.254) 1.551 4.926 ( -1.931 -0.000 2.439) 3.111 4.973 ( -7.923 -0.000 3.299) 8.582 5.199 ( -2.095 -0.000 0.901) 2.280 5.221 ( 3.199 0.000 -2.172) 3.867 5.289 ( 0.019 -0.000 -0.847) 0.847 5.442 ( -3.592 -0.000 -2.664) 4.472 5.712 ( 3.922 0.000 8.336) 9.212 ======================= Grid point 128 (42/59) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( -4.549 -4.549 -17.501) 18.646 1.280 ( -5.467 -5.467 -16.304) 18.044 1.989 ( 0.036 0.036 -1.121) 1.123 2.177 ( 5.068 5.068 8.021) 10.757 2.243 ( -0.299 -0.299 0.449) 0.616 2.348 ( 3.369 3.369 7.114) 8.562 2.462 ( -3.162 -3.162 -4.141) 6.095 2.537 ( -0.778 -0.778 -5.120) 5.237 2.581 ( -0.522 -0.522 4.143) 4.209 2.637 ( -0.524 -0.524 -1.442) 1.621 2.640 ( -4.658 -4.658 5.403) 8.520 2.751 ( -0.784 -0.784 2.328) 2.579 2.803 ( -2.908 -2.908 2.719) 4.930 2.944 ( -2.686 -2.686 -8.056) 8.906 3.329 ( 1.030 1.030 -4.552) 4.780 3.362 ( -1.352 -1.352 -4.681) 5.056 3.391 ( 3.577 3.577 -2.624) 5.699 3.576 ( 4.856 4.856 -2.002) 7.154 3.595 ( 2.633 2.633 1.964) 4.210 3.717 ( 1.826 1.826 -1.096) 2.806 3.776 ( -0.762 -0.762 0.020) 1.078 3.878 ( 0.969 0.969 3.468) 3.729 3.879 ( -0.367 -0.367 -2.432) 2.487 3.913 ( 1.207 1.207 1.822) 2.497 3.985 ( 0.233 0.233 -2.686) 2.706 4.012 ( 0.408 0.408 0.362) 0.681 4.278 ( 5.916 5.916 -0.581) 8.386 4.375 ( 4.371 4.371 3.804) 7.258 4.391 ( 7.533 7.533 1.184) 10.719 4.532 ( 0.954 0.954 0.196) 1.363 4.593 ( -3.905 -3.905 0.662) 5.562 4.706 ( 0.095 0.095 -2.723) 2.726 4.809 ( -3.712 -3.712 2.528) 5.827 4.829 ( -3.015 -3.015 -0.425) 4.285 4.845 ( -5.512 -5.512 3.716) 8.636 4.894 ( -2.568 -2.568 -0.952) 3.755 4.920 ( -1.760 -1.760 1.914) 3.140 5.174 ( -1.233 -1.233 1.785) 2.495 5.257 ( 0.802 0.802 -2.081) 2.370 5.291 ( -1.293 -1.293 -1.773) 2.546 5.407 ( -0.373 -0.373 -1.537) 1.625 5.740 ( 2.681 2.681 8.901) 9.675 ======================= Grid point 129 (43/59) ======================= q-point: (-0.12 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -5.446 -0.000 -19.366) 20.117 0.991 ( -9.412 -0.000 -18.699) 20.934 1.786 ( -7.642 -0.000 -27.775) 28.807 2.183 ( 3.667 0.000 -2.901) 4.676 2.323 ( 4.414 0.000 5.677) 7.192 2.365 ( -1.693 -0.000 3.793) 4.154 2.479 ( 4.047 0.000 6.129) 7.345 2.596 ( 1.338 0.000 1.464) 1.984 2.610 ( 0.499 0.000 3.549) 3.584 2.653 ( -1.506 -0.000 3.149) 3.491 2.675 ( -3.215 -0.000 2.121) 3.852 2.736 ( -1.669 -0.000 -2.790) 3.250 2.857 ( -0.767 0.000 7.263) 7.304 2.898 ( -5.166 -0.000 4.571) 6.898 3.269 ( 1.378 -0.000 -3.887) 4.124 3.292 ( -1.426 -0.000 -4.537) 4.756 3.370 ( 2.270 0.000 -3.495) 4.168 3.555 ( 4.149 0.000 -4.968) 6.473 3.624 ( 2.404 0.000 -1.671) 2.928 3.722 ( 1.375 0.000 -1.019) 1.711 3.754 ( -1.043 -0.000 -0.078) 1.046 3.867 ( -1.227 -0.000 -2.257) 2.569 3.895 ( -1.926 0.000 4.773) 5.147 3.965 ( 1.225 0.000 0.332) 1.269 3.968 ( 0.979 0.000 -0.412) 1.062 4.056 ( 1.303 0.000 7.177) 7.294 4.305 ( 5.592 0.000 -1.858) 5.893 4.418 ( 9.425 0.000 1.782) 9.592 4.502 ( -2.490 -0.000 -2.513) 3.537 4.539 ( 2.548 0.000 2.750) 3.749 4.628 ( -0.170 -0.000 -0.769) 0.788 4.645 ( -0.018 -0.000 0.016) 0.024 4.754 ( 0.807 0.000 -1.084) 1.351 4.797 ( -1.020 -0.000 -0.028) 1.020 4.829 ( -2.511 -0.000 -2.427) 3.492 4.892 ( -9.425 -0.000 2.757) 9.819 4.927 ( -2.534 -0.000 1.511) 2.950 5.190 ( -1.177 -0.000 1.248) 1.716 5.233 ( 1.883 0.000 -1.481) 2.396 5.262 ( -1.790 -0.000 -1.207) 2.159 5.390 ( -0.524 -0.000 -0.786) 0.944 5.875 ( 3.561 0.000 6.996) 7.850 ======================= Grid point 137 (44/59) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 0.000 -0.000 -21.643) 21.643 0.624 ( 0.000 -0.000 -21.643) 21.643 1.215 ( 0.000 -0.000 -40.607) 40.607 2.207 ( -0.000 0.000 2.065) 2.065 2.416 ( -0.000 0.000 3.986) 3.986 2.416 ( -0.000 0.000 3.986) 3.986 2.602 ( 0.000 -0.000 -1.622) 1.622 2.610 ( -0.000 0.000 2.346) 2.346 2.620 ( 0.000 -0.000 -4.329) 4.329 2.669 ( -0.000 0.000 2.769) 2.769 2.669 ( -0.000 0.000 2.769) 2.769 2.774 ( -0.000 0.000 10.578) 10.578 2.951 ( -0.000 0.000 6.595) 6.595 2.951 ( -0.000 0.000 6.595) 6.595 3.224 ( 0.000 -0.000 -3.664) 3.664 3.224 ( 0.000 -0.000 -3.664) 3.664 3.336 ( 0.000 -0.000 -3.232) 3.232 3.473 ( 0.000 -0.000 -9.336) 9.336 3.570 ( 0.000 -0.000 -4.905) 4.905 3.754 ( -0.000 0.000 0.922) 0.922 3.754 ( -0.000 0.000 0.922) 0.922 3.796 ( 0.000 -0.000 -4.679) 4.679 3.975 ( -0.000 0.000 6.775) 6.775 3.979 ( -0.000 0.000 1.869) 1.869 3.979 ( -0.000 0.000 1.869) 1.869 4.191 ( -0.000 0.000 8.898) 8.898 4.319 ( 0.000 -0.000 -1.315) 1.315 4.434 ( 0.000 -0.000 -4.941) 4.941 4.434 ( 0.000 -0.000 -4.941) 4.941 4.639 ( -0.000 0.000 0.539) 0.539 4.653 ( -0.000 0.000 1.483) 1.483 4.653 ( -0.000 0.000 1.483) 1.483 4.737 ( 0.000 -0.000 -4.784) 4.784 4.773 ( -0.000 0.000 1.989) 1.989 4.814 ( -0.000 0.000 0.976) 0.976 4.814 ( -0.000 0.000 0.976) 0.976 4.918 ( -0.000 0.000 0.663) 0.663 5.195 ( -0.000 0.000 0.375) 0.375 5.226 ( 0.000 -0.000 -1.310) 1.310 5.226 ( 0.000 -0.000 -1.310) 1.310 5.387 ( -0.000 0.000 0.487) 0.487 5.995 ( -0.000 0.000 5.475) 5.475 ======================= Grid point 156 (45/59) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( -0.022 -0.022 0.000) 0.031 1.705 ( 0.022 0.022 0.000) 0.031 1.939 ( -1.682 -1.682 0.000) 2.379 1.939 ( 1.682 1.682 0.000) 2.379 2.153 ( -4.167 -4.167 0.000) 5.893 2.153 ( 4.167 4.167 0.000) 5.893 2.457 ( -1.513 -1.513 0.000) 2.139 2.457 ( 1.513 1.513 0.000) 2.139 2.854 ( -2.027 -2.027 0.000) 2.867 2.854 ( 2.027 2.027 0.000) 2.867 2.942 ( -1.241 -1.241 0.000) 1.755 2.942 ( 1.241 1.241 0.000) 1.755 3.093 ( -1.758 -1.758 0.000) 2.486 3.093 ( 1.758 1.758 0.000) 2.486 3.335 ( -3.690 -3.690 -0.000) 5.218 3.335 ( 3.690 3.690 -0.000) 5.218 3.349 ( -2.163 -2.163 0.000) 3.059 3.349 ( 2.163 2.163 0.000) 3.059 3.433 ( -1.323 -1.323 0.000) 1.871 3.433 ( 1.323 1.323 0.000) 1.871 3.670 ( -3.375 -3.375 0.000) 4.772 3.670 ( 3.375 3.375 0.000) 4.772 3.788 ( -3.302 -3.302 0.000) 4.669 3.788 ( 3.302 3.302 0.000) 4.669 3.844 ( -0.253 -0.253 0.000) 0.357 3.844 ( 0.253 0.253 0.000) 0.357 4.100 ( -2.965 -2.965 0.000) 4.193 4.100 ( 2.965 2.965 0.000) 4.193 4.189 ( -2.372 -2.372 0.000) 3.354 4.189 ( 2.372 2.372 0.000) 3.354 4.905 ( -2.108 -2.108 0.000) 2.981 4.905 ( 2.108 2.108 0.000) 2.981 4.964 ( -0.798 -0.798 0.000) 1.129 4.964 ( 0.798 0.798 0.000) 1.129 5.086 ( -0.901 -0.901 0.000) 1.274 5.086 ( 0.901 0.901 0.000) 1.274 5.180 ( -1.639 -1.639 0.000) 2.317 5.180 ( 1.639 1.639 0.000) 2.317 5.336 ( -2.427 -2.427 -0.000) 3.432 5.336 ( 2.427 2.427 -0.000) 3.432 5.399 ( -1.358 -1.358 0.000) 1.920 5.399 ( 1.358 1.358 0.000) 1.920 ======================= Grid point 163 (46/59) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 18.740 0.000 -0.000) 18.740 1.198 ( 19.315 0.000 -0.000) 19.315 2.008 ( 19.718 0.000 -0.000) 19.718 2.024 ( -4.395 -0.000 0.000) 4.395 2.196 ( -8.047 -0.000 0.000) 8.047 2.324 ( 3.144 0.000 -0.000) 3.144 2.336 ( -6.905 -0.000 0.000) 6.905 2.515 ( -4.554 -0.000 0.000) 4.554 2.604 ( -4.116 -0.000 0.000) 4.116 2.654 ( -1.578 -0.000 0.000) 1.578 2.734 ( -1.563 -0.000 0.000) 1.563 2.826 ( -10.582 -0.000 0.000) 10.582 2.917 ( -6.425 -0.000 0.000) 6.425 3.120 ( 5.557 0.000 -0.000) 5.557 3.141 ( 10.132 0.000 -0.000) 10.132 3.306 ( 3.011 0.000 -0.000) 3.011 3.381 ( 7.288 0.000 -0.000) 7.288 3.608 ( -0.487 -0.000 0.000) 0.487 3.620 ( 4.268 0.000 -0.000) 4.268 3.677 ( -4.418 -0.000 0.000) 4.418 3.679 ( 1.362 0.000 -0.000) 1.362 3.824 ( 7.452 0.000 -0.000) 7.452 3.932 ( -0.420 -0.000 0.000) 0.420 4.084 ( 1.535 0.000 -0.000) 1.535 4.150 ( -1.668 -0.000 0.000) 1.668 4.187 ( -0.483 -0.000 0.000) 0.483 4.226 ( -2.736 -0.000 0.000) 2.736 4.371 ( -1.786 -0.000 0.000) 1.786 4.383 ( -2.119 -0.000 0.000) 2.119 4.485 ( -0.407 -0.000 0.000) 0.407 4.557 ( -5.074 -0.000 0.000) 5.074 4.580 ( -0.934 -0.000 0.000) 0.934 4.679 ( 3.122 0.000 -0.000) 3.122 4.783 ( 1.202 0.000 -0.000) 1.202 4.868 ( -5.069 -0.000 0.000) 5.069 4.993 ( 2.583 0.000 -0.000) 2.583 5.033 ( -6.769 -0.000 0.000) 6.769 5.112 ( -1.436 -0.000 0.000) 1.436 5.177 ( 1.986 0.000 -0.000) 1.986 5.313 ( 1.577 0.000 -0.000) 1.577 5.335 ( 3.640 0.000 -0.000) 3.640 5.721 ( -6.195 -0.000 0.000) 6.195 ======================= Grid point 171 (47/59) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 16.627 -4.456 -0.000) 17.214 1.483 ( 17.047 -3.475 -0.000) 17.398 1.922 ( -3.937 6.790 0.000) 7.848 2.039 ( -7.349 7.102 0.000) 10.220 2.155 ( 0.627 -3.633 -0.000) 3.687 2.243 ( -5.499 -1.081 0.000) 5.604 2.400 ( -2.401 -3.228 0.000) 4.023 2.460 ( -5.151 -1.758 0.000) 5.442 2.525 ( -4.767 -1.545 0.000) 5.011 2.665 ( -3.396 -1.052 0.000) 3.555 2.671 ( -9.362 -4.637 0.000) 10.448 2.816 ( -3.137 -0.648 0.000) 3.203 2.868 ( 10.446 -4.545 -0.000) 11.392 3.190 ( 7.836 3.570 -0.000) 8.611 3.315 ( 8.721 -1.677 -0.000) 8.881 3.375 ( 7.506 -0.307 -0.000) 7.513 3.459 ( 4.646 2.828 -0.000) 5.439 3.570 ( 1.809 4.781 -0.000) 5.112 3.625 ( -0.632 -0.447 0.000) 0.774 3.677 ( 2.451 3.689 -0.000) 4.429 3.697 ( 1.840 0.203 -0.000) 1.851 3.847 ( -2.385 7.344 0.000) 7.722 3.917 ( 4.386 -0.185 -0.000) 4.389 4.035 ( 0.170 9.432 -0.000) 9.433 4.120 ( 0.756 2.989 -0.000) 3.083 4.164 ( 0.120 2.351 -0.000) 2.354 4.195 ( 0.312 -2.960 0.000) 2.977 4.337 ( -1.956 2.293 0.000) 3.014 4.357 ( -0.812 -0.623 0.000) 1.023 4.467 ( -3.235 3.335 0.000) 4.646 4.537 ( -3.189 -6.352 0.000) 7.108 4.584 ( -0.689 -3.682 0.000) 3.746 4.699 ( 0.357 -1.754 -0.000) 1.790 4.834 ( -3.345 -5.304 0.000) 6.270 4.875 ( 1.368 -4.313 -0.000) 4.525 4.919 ( -4.939 1.592 0.000) 5.190 5.015 ( -4.222 -2.892 0.000) 5.117 5.061 ( -4.262 0.596 0.000) 4.304 5.244 ( 5.372 -1.031 -0.000) 5.470 5.334 ( 0.848 0.236 -0.000) 0.880 5.389 ( 3.166 -1.374 -0.000) 3.452 5.610 ( -6.873 2.351 0.000) 7.264 ======================= Grid point 172 (48/59) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 16.576 0.000 3.144) 16.872 1.501 ( 16.751 0.000 5.755) 17.712 1.967 ( -3.319 -0.000 -2.148) 3.954 2.013 ( -4.548 -0.000 -5.549) 7.174 2.164 ( -5.477 -0.000 0.460) 5.496 2.273 ( -2.878 -0.000 5.215) 5.957 2.352 ( -3.263 -0.000 -1.391) 3.547 2.462 ( -3.849 -0.000 1.260) 4.050 2.548 ( -3.204 -0.000 3.175) 4.511 2.623 ( -6.386 -0.000 1.227) 6.503 2.681 ( -9.155 -0.000 1.563) 9.288 2.812 ( -3.792 -0.000 -0.257) 3.801 2.866 ( 11.820 0.000 4.563) 12.670 3.199 ( 7.419 0.000 -2.983) 7.996 3.279 ( 10.878 0.000 -1.368) 10.964 3.392 ( 5.900 0.000 1.168) 6.015 3.459 ( 6.057 0.000 -2.484) 6.546 3.575 ( 1.107 -0.000 -4.720) 4.848 3.599 ( -1.272 -0.000 -3.009) 3.267 3.662 ( 2.998 0.000 -0.540) 3.046 3.756 ( 1.913 0.000 3.248) 3.770 3.883 ( 3.085 0.000 -3.073) 4.355 3.930 ( -1.186 -0.000 1.817) 2.170 4.046 ( 0.889 -0.000 -6.870) 6.927 4.109 ( 0.545 -0.000 -2.656) 2.711 4.126 ( -1.748 -0.000 -6.894) 7.112 4.184 ( -2.402 -0.000 -2.366) 3.372 4.302 ( 2.382 0.000 -3.576) 4.297 4.406 ( -2.027 -0.000 3.848) 4.349 4.486 ( -2.527 -0.000 1.927) 3.178 4.538 ( -2.013 0.000 6.600) 6.900 4.574 ( -1.455 -0.000 1.451) 2.055 4.733 ( 0.919 0.000 1.799) 2.021 4.782 ( -3.276 -0.000 2.238) 3.967 4.824 ( 0.213 -0.000 -1.321) 1.338 4.921 ( -6.072 -0.000 -0.046) 6.072 5.034 ( -3.937 -0.000 1.300) 4.146 5.109 ( -3.880 -0.000 7.183) 8.164 5.234 ( 5.719 0.000 -0.092) 5.720 5.326 ( 1.609 0.000 -1.066) 1.931 5.382 ( 2.833 0.000 0.180) 2.838 5.622 ( -7.105 -0.000 -0.686) 7.138 ======================= Grid point 178 (49/59) ======================= q-point: ( 0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 8.202 0.865 -0.000) 8.247 1.665 ( 0.865 8.202 -0.000) 8.247 1.817 ( 7.701 -1.538 -0.000) 7.853 1.817 ( -1.538 7.701 0.000) 7.853 2.201 ( -3.127 -3.294 0.000) 4.542 2.201 ( -3.294 -3.127 0.000) 4.542 2.402 ( -5.055 -5.422 0.000) 7.413 2.402 ( -5.422 -5.055 0.000) 7.413 2.554 ( -3.488 -6.066 0.000) 6.997 2.554 ( -6.066 -3.488 0.000) 6.997 2.732 ( -3.149 -6.526 0.000) 7.246 2.732 ( -6.526 -3.149 0.000) 7.246 3.140 ( 11.931 0.477 -0.000) 11.940 3.140 ( 0.477 11.931 -0.000) 11.940 3.409 ( 6.953 2.280 -0.000) 7.317 3.409 ( 2.280 6.953 -0.000) 7.317 3.509 ( 4.578 1.413 -0.000) 4.791 3.509 ( 1.413 4.578 0.000) 4.791 3.667 ( 3.205 3.048 -0.000) 4.423 3.667 ( 3.048 3.205 -0.000) 4.423 3.709 ( 5.346 1.241 -0.000) 5.489 3.709 ( 1.241 5.346 0.000) 5.489 3.947 ( 2.832 2.279 -0.000) 3.635 3.947 ( 2.279 2.832 -0.000) 3.635 4.132 ( 1.964 1.314 -0.000) 2.363 4.132 ( 1.314 1.964 0.000) 2.363 4.262 ( 1.628 -1.844 -0.000) 2.459 4.262 ( -1.844 1.628 0.000) 2.459 4.385 ( -0.171 -0.525 0.000) 0.552 4.385 ( -0.525 -0.171 0.000) 0.552 4.584 ( -3.122 -3.844 0.000) 4.952 4.584 ( -3.844 -3.122 0.000) 4.952 4.779 ( -0.871 -7.564 0.000) 7.614 4.779 ( -7.564 -0.871 0.000) 7.614 4.913 ( -0.375 -0.533 0.000) 0.652 4.913 ( -0.533 -0.375 0.000) 0.652 5.004 ( -3.191 -4.117 0.000) 5.209 5.004 ( -4.117 -3.191 0.000) 5.209 5.317 ( 3.262 0.049 -0.000) 3.262 5.317 ( 0.049 3.262 -0.000) 3.262 5.480 ( 2.378 -4.756 -0.000) 5.317 5.480 ( -4.756 2.378 0.000) 5.317 ======================= Grid point 180 (50/59) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 13.215 -2.584 0.549) 13.477 1.733 ( 13.267 -1.517 3.845) 13.896 1.865 ( -3.637 5.611 -2.475) 7.130 1.940 ( -3.911 5.507 -1.632) 6.949 2.084 ( -1.567 1.109 -2.690) 3.305 2.226 ( -4.619 -1.120 1.885) 5.113 2.309 ( -5.505 -4.688 0.996) 7.299 2.412 ( -4.673 -1.406 4.166) 6.416 2.496 ( -5.607 -4.062 4.517) 8.267 2.531 ( -9.369 -4.035 2.177) 10.431 2.640 ( -2.538 -4.681 0.798) 5.384 2.719 ( -7.707 -1.300 1.017) 7.882 3.123 ( 15.929 -0.780 0.073) 15.948 3.269 ( 6.356 4.958 -2.192) 8.354 3.419 ( 7.791 1.225 -1.790) 8.087 3.470 ( 4.041 1.887 -1.720) 4.781 3.499 ( 4.454 2.421 -1.539) 5.298 3.559 ( 0.798 3.394 -4.321) 5.552 3.635 ( 4.808 -1.359 -2.119) 5.427 3.708 ( 2.072 1.168 -1.152) 2.643 3.758 ( 2.108 2.930 1.767) 4.019 3.815 ( -1.394 6.574 -0.307) 6.727 3.940 ( 3.361 0.846 -2.232) 4.123 4.025 ( 0.185 6.348 -0.952) 6.421 4.076 ( 0.112 1.208 -5.679) 5.808 4.107 ( -0.833 0.113 -5.652) 5.714 4.210 ( 1.714 -3.040 -2.608) 4.356 4.287 ( 0.964 2.567 -1.686) 3.218 4.360 ( 0.928 5.552 1.099) 5.735 4.478 ( -3.439 -2.486 5.527) 6.968 4.531 ( -0.096 -3.908 3.070) 4.970 4.578 ( -2.807 -1.956 2.567) 4.277 4.708 ( -2.533 -2.072 2.508) 4.123 4.764 ( -6.677 -3.502 1.330) 7.657 4.852 ( -1.253 -3.588 0.489) 3.831 4.897 ( -1.336 -4.551 -0.481) 4.768 4.974 ( -5.424 -1.123 0.230) 5.544 5.056 ( -2.340 0.507 7.404) 7.781 5.316 ( 4.481 -0.102 0.015) 4.482 5.346 ( 1.301 0.717 -0.151) 1.493 5.420 ( 1.933 -1.798 -0.341) 2.662 5.511 ( -6.040 1.938 -0.646) 6.376 ======================= Grid point 181 (51/59) ======================= q-point: (-0.25 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 7.434 0.000 -3.160) 8.078 1.707 ( 1.755 -0.000 -7.992) 8.182 1.866 ( 2.263 0.000 2.858) 3.645 1.961 ( 4.367 0.000 0.132) 4.368 2.093 ( -2.154 -0.000 1.212) 2.472 2.282 ( -5.363 -0.000 3.445) 6.374 2.330 ( -3.200 -0.000 6.660) 7.389 2.454 ( -2.267 -0.000 3.789) 4.416 2.523 ( -9.243 -0.000 5.160) 10.586 2.561 ( -6.897 -0.000 5.210) 8.644 2.632 ( -2.115 -0.000 1.985) 2.901 2.725 ( -6.626 -0.000 1.298) 6.752 3.103 ( 8.679 0.000 -3.850) 9.495 3.229 ( 4.817 0.000 -7.352) 8.790 3.370 ( 8.629 0.000 -4.235) 9.612 3.459 ( 6.795 0.000 -4.427) 8.110 3.488 ( 4.528 0.000 -1.325) 4.718 3.509 ( 1.547 -0.000 -6.166) 6.357 3.565 ( 3.047 0.000 -3.374) 4.547 3.705 ( 3.343 0.000 -0.057) 3.343 3.793 ( -0.532 -0.000 1.016) 1.146 3.862 ( -1.635 -0.000 -1.247) 2.056 3.925 ( 0.364 -0.000 -2.411) 2.438 3.997 ( 3.905 0.000 -3.779) 5.434 4.003 ( 0.906 -0.000 -5.751) 5.822 4.081 ( -1.457 -0.000 -1.535) 2.117 4.155 ( 4.043 0.000 -0.560) 4.082 4.342 ( 5.131 0.000 -0.888) 5.207 4.415 ( -1.571 -0.000 1.870) 2.442 4.496 ( -1.828 -0.000 2.710) 3.269 4.564 ( -3.520 -0.000 4.969) 6.089 4.625 ( -1.861 0.000 6.162) 6.437 4.724 ( -3.126 -0.000 -0.740) 3.213 4.788 ( -2.286 -0.000 5.203) 5.683 4.811 ( -2.779 -0.000 1.180) 3.019 4.876 ( -1.804 -0.000 1.299) 2.224 4.962 ( -5.475 -0.000 -0.626) 5.511 5.142 ( -3.674 -0.000 3.970) 5.409 5.304 ( 4.113 0.000 -2.092) 4.615 5.330 ( 1.822 0.000 -1.659) 2.464 5.449 ( 1.753 0.000 5.083) 5.377 5.518 ( -5.276 -0.000 0.026) 5.276 ======================= Grid point 188 (52/59) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( -0.126 -0.126 -9.958) 9.959 1.696 ( -2.883 -2.883 -12.438) 13.089 1.936 ( 3.383 3.383 2.695) 5.491 1.965 ( 6.642 6.642 6.195) 11.252 2.148 ( 3.390 3.390 6.057) 7.724 2.163 ( -2.225 -2.225 1.125) 3.342 2.314 ( -2.501 -2.501 6.050) 7.008 2.429 ( -4.538 -4.538 6.615) 9.216 2.480 ( -4.195 -4.195 4.496) 7.444 2.492 ( -4.859 -4.859 5.020) 8.510 2.627 ( -1.909 -1.909 2.613) 3.757 2.663 ( -3.821 -3.821 3.113) 6.236 3.161 ( 1.488 1.488 -10.998) 11.198 3.265 ( 2.324 2.324 -10.695) 11.189 3.449 ( 3.352 3.352 -4.420) 6.481 3.493 ( 0.497 0.497 -4.352) 4.408 3.513 ( 4.468 4.468 -6.331) 8.944 3.554 ( 4.861 4.861 3.830) 7.869 3.631 ( 0.665 0.665 -4.996) 5.084 3.719 ( 2.478 2.478 0.506) 3.540 3.770 ( 1.318 1.318 -0.954) 2.094 3.807 ( -0.228 -0.228 -0.332) 0.463 3.940 ( 1.124 1.124 -3.251) 3.619 4.012 ( 0.575 0.575 -4.132) 4.211 4.026 ( 2.352 2.352 -2.168) 3.971 4.066 ( -0.311 -0.311 -1.662) 1.719 4.224 ( 5.053 5.053 1.843) 7.380 4.307 ( 1.964 1.964 1.336) 3.082 4.403 ( 5.416 5.416 -1.320) 7.772 4.501 ( -1.515 -1.515 2.671) 3.424 4.550 ( -3.976 -3.976 3.504) 6.625 4.635 ( -0.976 -0.976 6.275) 6.425 4.670 ( -5.365 -5.365 4.540) 8.842 4.742 ( -2.601 -2.601 2.295) 4.336 4.850 ( -4.997 -4.997 0.366) 7.076 4.855 ( -1.757 -1.757 2.589) 3.588 4.915 ( -1.476 -1.476 -0.719) 2.208 5.111 ( -1.354 -1.354 3.438) 3.935 5.332 ( 1.355 1.355 -2.582) 3.216 5.361 ( -0.106 -0.106 -2.217) 2.222 5.442 ( -1.211 -1.211 -0.645) 1.830 5.481 ( 1.249 1.249 7.037) 7.255 ======================= Grid point 189 (53/59) ======================= q-point: (-0.25 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( -2.273 -0.000 -15.658) 15.822 1.479 ( -4.759 -0.000 -15.450) 16.166 1.986 ( 3.767 0.000 1.767) 4.160 2.138 ( 4.764 0.000 6.296) 7.895 2.150 ( 4.833 0.000 5.495) 7.318 2.296 ( -0.951 0.000 6.185) 6.257 2.404 ( -0.454 0.000 7.445) 7.459 2.484 ( -3.992 -0.000 5.695) 6.955 2.492 ( -5.571 -0.000 5.328) 7.709 2.542 ( -5.605 -0.000 4.694) 7.311 2.666 ( 0.603 0.000 3.718) 3.766 2.692 ( -3.011 -0.000 4.256) 5.213 2.922 ( -2.365 -0.000 -20.969) 21.102 3.096 ( -0.334 -0.000 -13.438) 13.442 3.402 ( 2.641 0.000 -5.143) 5.782 3.426 ( -0.637 -0.000 -4.791) 4.833 3.469 ( 4.567 0.000 -4.547) 6.445 3.598 ( 5.714 0.000 -0.600) 5.746 3.629 ( 8.420 0.000 0.876) 8.466 3.734 ( 0.774 0.000 -0.452) 0.897 3.784 ( -3.768 -0.000 -0.627) 3.820 3.819 ( -0.560 0.000 3.698) 3.740 3.917 ( 1.730 0.000 -1.019) 2.008 3.947 ( 0.349 -0.000 -5.735) 5.746 4.016 ( 1.742 0.000 -1.588) 2.357 4.030 ( -0.980 -0.000 -2.122) 2.337 4.291 ( 10.127 0.000 3.166) 10.611 4.391 ( 2.730 0.000 0.562) 2.788 4.454 ( 4.778 0.000 1.413) 4.983 4.510 ( -2.233 -0.000 2.414) 3.289 4.602 ( -3.761 -0.000 0.371) 3.780 4.603 ( -1.594 0.000 4.356) 4.638 4.732 ( -6.020 -0.000 6.809) 9.089 4.780 ( -2.558 -0.000 1.058) 2.768 4.795 ( -2.714 -0.000 0.554) 2.770 4.877 ( -2.382 -0.000 1.706) 2.930 4.898 ( -1.245 -0.000 -0.402) 1.308 5.135 ( -2.361 -0.000 2.040) 3.120 5.298 ( 1.784 0.000 -3.307) 3.757 5.314 ( -0.154 -0.000 -2.694) 2.698 5.426 ( -2.115 -0.000 -1.186) 2.425 5.622 ( 1.977 0.000 10.051) 10.244 ======================= Grid point 197 (54/59) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 0.000 -0.000 -18.733) 18.733 1.196 ( 0.000 -0.000 -18.733) 18.733 1.980 ( 0.000 -0.000 -5.912) 5.912 2.267 ( -0.000 0.000 6.135) 6.135 2.267 ( -0.000 0.000 6.135) 6.135 2.386 ( 0.000 -0.000 -15.152) 15.152 2.419 ( -0.000 0.000 8.331) 8.331 2.530 ( -0.000 0.000 7.197) 7.197 2.530 ( -0.000 0.000 7.197) 7.197 2.570 ( -0.000 0.000 4.790) 4.790 2.644 ( 0.000 -0.000 -7.973) 7.973 2.754 ( -0.000 0.000 6.542) 6.542 2.754 ( -0.000 0.000 6.542) 6.542 2.897 ( 0.000 -0.000 -13.009) 13.009 3.344 ( 0.000 -0.000 -5.036) 5.036 3.344 ( 0.000 -0.000 -5.036) 5.036 3.445 ( 0.000 -0.000 -3.967) 3.967 3.663 ( 0.000 -0.000 -4.213) 4.213 3.670 ( -0.000 0.000 1.173) 1.173 3.731 ( -0.000 0.000 0.051) 0.051 3.731 ( -0.000 0.000 0.051) 0.051 3.863 ( 0.000 -0.000 -3.937) 3.937 3.879 ( -0.000 0.000 1.265) 1.265 3.956 ( -0.000 0.000 5.447) 5.447 3.997 ( 0.000 -0.000 -1.875) 1.875 3.997 ( 0.000 -0.000 -1.875) 1.875 4.413 ( 0.000 -0.000 -4.321) 4.321 4.448 ( -0.000 0.000 3.207) 3.207 4.448 ( -0.000 0.000 3.207) 3.207 4.584 ( -0.000 0.000 2.118) 2.118 4.629 ( -0.000 0.000 1.254) 1.254 4.629 ( -0.000 0.000 1.254) 1.254 4.673 ( -0.000 0.000 5.295) 5.295 4.792 ( -0.000 0.000 0.660) 0.660 4.792 ( -0.000 0.000 0.660) 0.660 4.846 ( 0.000 -0.000 -1.876) 1.876 4.901 ( -0.000 0.000 0.682) 0.682 5.149 ( -0.000 0.000 2.387) 2.387 5.272 ( 0.000 -0.000 -2.200) 2.200 5.272 ( 0.000 -0.000 -2.200) 2.200 5.398 ( 0.000 -0.000 -1.106) 1.106 5.778 ( -0.000 0.000 9.622) 9.622 ======================= Grid point 242 (55/59) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 15.662 0.000 -0.000) 15.662 1.690 ( 15.307 0.000 -0.000) 15.307 1.970 ( 1.022 0.000 -0.000) 1.022 1.982 ( -6.462 -0.000 0.000) 6.462 2.122 ( -1.094 -0.000 0.000) 1.094 2.154 ( -5.298 -0.000 0.000) 5.298 2.299 ( -7.768 -0.000 0.000) 7.768 2.397 ( -8.660 -0.000 0.000) 8.660 2.401 ( -3.305 -0.000 0.000) 3.305 2.475 ( -10.602 -0.000 0.000) 10.602 2.595 ( -3.956 -0.000 0.000) 3.956 2.704 ( -8.623 -0.000 0.000) 8.623 3.112 ( 20.745 0.000 -0.000) 20.745 3.337 ( 7.208 0.000 -0.000) 7.208 3.418 ( 7.212 0.000 -0.000) 7.212 3.488 ( 9.346 0.000 -0.000) 9.346 3.554 ( 3.393 0.000 -0.000) 3.393 3.629 ( 1.814 0.000 -0.000) 1.814 3.647 ( 3.685 0.000 -0.000) 3.685 3.713 ( 2.144 0.000 -0.000) 2.144 3.750 ( 2.707 0.000 -0.000) 2.707 3.875 ( -3.019 -0.000 0.000) 3.019 3.963 ( 2.550 0.000 -0.000) 2.550 4.111 ( -1.450 -0.000 0.000) 1.450 4.141 ( -1.013 -0.000 0.000) 1.013 4.172 ( 3.408 0.000 -0.000) 3.408 4.172 ( -1.092 -0.000 0.000) 1.092 4.316 ( -2.136 -0.000 0.000) 2.136 4.389 ( -4.781 -0.000 0.000) 4.781 4.398 ( 3.154 0.000 -0.000) 3.154 4.446 ( -3.329 -0.000 0.000) 3.329 4.566 ( 0.727 0.000 -0.000) 0.727 4.690 ( -6.333 -0.000 0.000) 6.333 4.743 ( 0.271 0.000 -0.000) 0.271 4.772 ( -6.967 -0.000 0.000) 6.967 4.921 ( 2.551 0.000 -0.000) 2.551 4.925 ( -6.342 -0.000 0.000) 6.342 5.009 ( -3.414 -0.000 0.000) 3.414 5.315 ( 5.171 0.000 -0.000) 5.171 5.352 ( 1.383 0.000 -0.000) 1.383 5.411 ( 1.118 0.000 -0.000) 1.118 5.530 ( -6.421 -0.000 0.000) 6.421 ======================= Grid point 250 (56/59) ======================= q-point: ( 0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 8.524 1.416 -0.000) 8.641 1.811 ( 1.416 8.524 -0.000) 8.641 1.910 ( 7.947 -0.297 -0.000) 7.952 1.910 ( -0.297 7.947 -0.000) 7.952 2.126 ( -1.901 -1.974 0.000) 2.741 2.126 ( -1.974 -1.901 0.000) 2.741 2.260 ( -4.971 -5.873 0.000) 7.694 2.260 ( -5.873 -4.971 0.000) 7.694 2.403 ( -3.355 -5.294 0.000) 6.268 2.403 ( -5.294 -3.355 0.000) 6.268 2.600 ( -2.575 -6.124 0.000) 6.644 2.600 ( -6.124 -2.575 0.000) 6.644 3.339 ( 7.959 5.334 -0.000) 9.581 3.339 ( 5.334 7.959 0.000) 9.581 3.511 ( 6.450 0.088 -0.000) 6.451 3.511 ( 0.088 6.450 -0.000) 6.451 3.615 ( 5.304 1.999 -0.000) 5.668 3.615 ( 1.999 5.304 -0.000) 5.668 3.710 ( 1.829 -1.037 -0.000) 2.102 3.710 ( -1.037 1.829 0.000) 2.102 3.795 ( 3.770 -0.561 -0.000) 3.811 3.795 ( -0.561 3.770 0.000) 3.811 4.020 ( 4.893 -0.654 -0.000) 4.936 4.020 ( -0.654 4.893 0.000) 4.936 4.151 ( 0.394 -0.000 0.000) 0.394 4.151 ( -0.000 0.394 0.000) 0.394 4.255 ( 1.967 -1.490 0.000) 2.468 4.255 ( -1.490 1.967 0.000) 2.468 4.371 ( -0.750 -1.089 0.000) 1.322 4.371 ( -1.089 -0.750 0.000) 1.322 4.527 ( 0.450 -3.782 0.000) 3.809 4.527 ( -3.782 0.450 0.000) 3.809 4.654 ( -2.053 -3.397 0.000) 3.969 4.654 ( -3.397 -2.053 0.000) 3.969 4.833 ( -2.439 -7.209 0.000) 7.611 4.833 ( -7.209 -2.439 0.000) 7.611 4.964 ( 0.659 0.264 -0.000) 0.710 4.964 ( 0.264 0.659 0.000) 0.710 5.362 ( 1.907 1.093 -0.000) 2.197 5.362 ( 1.093 1.907 -0.000) 2.197 5.445 ( 0.738 -3.374 -0.000) 3.454 5.445 ( -3.374 0.738 0.000) 3.454 ======================= Grid point 252 (57/59) ======================= q-point: (-0.38 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 7.028 0.000 -4.829) 8.527 1.836 ( -2.814 -0.000 -9.158) 9.581 1.904 ( 10.835 0.000 2.955) 11.231 2.017 ( 4.252 0.000 0.887) 4.343 2.072 ( 0.278 0.000 0.235) 0.364 2.161 ( -5.010 -0.000 2.731) 5.706 2.204 ( -3.038 -0.000 5.176) 6.002 2.299 ( -11.096 -0.000 5.424) 12.351 2.383 ( -1.694 -0.000 2.407) 2.944 2.404 ( -4.218 -0.000 3.816) 5.688 2.564 ( -2.372 -0.000 2.394) 3.370 2.601 ( -6.795 -0.000 1.932) 7.065 3.296 ( 6.659 0.000 -6.437) 9.262 3.412 ( 8.030 0.000 -4.722) 9.315 3.520 ( 4.005 0.000 2.316) 4.626 3.540 ( 3.668 0.000 -5.324) 6.465 3.562 ( 1.331 0.000 -2.831) 3.129 3.647 ( 5.906 0.000 -3.750) 6.996 3.662 ( 2.569 0.000 -2.494) 3.580 3.746 ( 1.647 0.000 0.222) 1.662 3.785 ( -0.436 -0.000 -0.571) 0.718 3.830 ( -3.605 -0.000 -0.327) 3.620 3.991 ( 3.102 0.000 -2.403) 3.924 4.055 ( -2.147 -0.000 -1.351) 2.537 4.093 ( 1.206 -0.000 -4.556) 4.713 4.103 ( 0.119 -0.000 -5.060) 5.062 4.237 ( 6.230 0.000 -0.342) 6.239 4.335 ( -0.921 0.000 3.194) 3.325 4.404 ( 0.511 0.000 5.748) 5.771 4.428 ( -1.445 0.000 4.551) 4.775 4.445 ( -2.101 -0.000 1.827) 2.784 4.558 ( -2.762 -0.000 0.862) 2.893 4.612 ( -4.105 -0.000 0.851) 4.192 4.724 ( -0.859 -0.000 1.904) 2.089 4.747 ( -2.565 -0.000 2.453) 3.549 4.822 ( -6.460 -0.000 0.665) 6.494 4.925 ( -0.445 -0.000 -1.832) 1.885 5.044 ( -0.270 0.000 5.328) 5.335 5.372 ( 2.091 0.000 -0.427) 2.134 5.375 ( 2.945 0.000 -0.383) 2.970 5.416 ( -0.225 0.000 0.989) 1.014 5.451 ( -4.223 -0.000 -0.198) 4.227 ======================= Grid point 260 (58/59) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 0.000 -0.000 -13.429) 13.429 1.654 ( 0.000 -0.000 -13.429) 13.429 2.015 ( 0.000 -0.000 -0.375) 0.375 2.107 ( -0.000 0.000 4.535) 4.535 2.107 ( -0.000 0.000 4.535) 4.535 2.203 ( -0.000 0.000 6.764) 6.764 2.300 ( -0.000 0.000 8.362) 8.362 2.300 ( -0.000 0.000 8.362) 8.362 2.400 ( -0.000 0.000 3.679) 3.679 2.439 ( -0.000 0.000 4.413) 4.413 2.598 ( -0.000 0.000 4.504) 4.504 2.598 ( -0.000 0.000 4.504) 4.504 3.180 ( 0.000 -0.000 -15.045) 15.045 3.297 ( 0.000 -0.000 -14.091) 14.091 3.499 ( 0.000 -0.000 -5.418) 5.418 3.499 ( 0.000 -0.000 -5.418) 5.418 3.592 ( 0.000 -0.000 -8.288) 8.288 3.647 ( -0.000 0.000 6.280) 6.280 3.662 ( 0.000 -0.000 -1.552) 1.552 3.761 ( 0.000 -0.000 -1.724) 1.724 3.761 ( 0.000 -0.000 -1.724) 1.724 3.785 ( -0.000 0.000 0.438) 0.438 3.957 ( 0.000 -0.000 -2.866) 2.866 4.026 ( 0.000 -0.000 -3.613) 3.613 4.052 ( 0.000 -0.000 -2.541) 2.541 4.052 ( 0.000 -0.000 -2.541) 2.541 4.358 ( -0.000 0.000 2.383) 2.383 4.358 ( -0.000 0.000 2.383) 2.383 4.430 ( -0.000 0.000 3.985) 3.985 4.514 ( -0.000 0.000 7.066) 7.066 4.514 ( -0.000 0.000 7.066) 7.066 4.529 ( -0.000 0.000 2.147) 2.147 4.593 ( 0.000 -0.000 -2.536) 2.536 4.747 ( -0.000 0.000 2.123) 2.123 4.747 ( -0.000 0.000 2.123) 2.123 4.817 ( -0.000 0.000 4.006) 4.006 4.900 ( 0.000 -0.000 -1.155) 1.155 5.092 ( -0.000 0.000 2.283) 2.283 5.359 ( 0.000 -0.000 -3.403) 3.403 5.359 ( 0.000 -0.000 -3.403) 3.403 5.417 ( -0.000 0.000 0.230) 0.230 5.499 ( -0.000 0.000 8.565) 8.565 ======================= Grid point 322 (59/59) ======================= q-point: ( 0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( 0.000 0.000 -0.000) 0.000 1.877 ( 0.000 0.000 -0.000) 0.000 2.058 ( 0.000 0.000 0.000) 0.000 2.058 ( 0.000 0.000 0.000) 0.000 2.085 ( -0.000 -0.000 0.000) 0.000 2.085 ( 0.000 0.000 -0.000) 0.000 2.102 ( -0.000 -0.000 0.000) 0.000 2.102 ( 0.000 0.000 -0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 2.526 ( 0.000 0.000 -0.000) 0.000 2.526 ( 0.000 0.000 -0.000) 0.000 3.441 ( 0.000 0.000 0.000) 0.000 3.441 ( 0.000 0.000 0.000) 0.000 3.591 ( 0.000 0.000 -0.000) 0.000 3.591 ( 0.000 0.000 -0.000) 0.000 3.635 ( -0.000 -0.000 0.000) 0.000 3.635 ( -0.000 -0.000 0.000) 0.000 3.748 ( 0.000 0.000 0.000) 0.000 3.748 ( 0.000 0.000 0.000) 0.000 3.787 ( -0.000 -0.000 0.000) 0.000 3.787 ( 0.000 0.000 -0.000) 0.000 4.042 ( 0.000 0.000 0.000) 0.000 4.042 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 -0.000) 0.000 4.154 ( 0.000 0.000 -0.000) 0.000 4.285 ( -0.000 -0.000 0.000) 0.000 4.285 ( 0.000 0.000 -0.000) 0.000 4.364 ( 0.000 0.000 -0.000) 0.000 4.364 ( 0.000 0.000 -0.000) 0.000 4.446 ( 0.000 0.000 0.000) 0.000 4.446 ( 0.000 0.000 0.000) 0.000 4.685 ( -0.000 -0.000 0.000) 0.000 4.685 ( -0.000 -0.000 0.000) 0.000 4.714 ( -0.000 -0.000 0.000) 0.000 4.714 ( 0.000 0.000 -0.000) 0.000 4.975 ( 0.000 0.000 0.000) 0.000 4.975 ( 0.000 0.000 0.000) 0.000 5.394 ( -0.000 -0.000 0.000) 0.000 5.394 ( -0.000 -0.000 0.000) 0.000 5.415 ( -0.000 -0.000 0.000) 0.000 5.415 ( 0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21504 10.0 541.209 541.209 514.217 0.000 -0.000 0.000 3/21504 20.0 86.063 86.063 91.116 0.000 -0.000 0.000 3/21504 30.0 28.213 28.213 29.796 0.000 -0.000 0.000 3/21504 40.0 14.572 14.572 15.247 0.000 -0.000 0.000 3/21504 50.0 9.556 9.556 9.922 0.000 -0.000 0.000 3/21504 60.0 7.131 7.131 7.361 0.000 -0.000 0.000 3/21504 70.0 5.734 5.734 5.891 0.000 -0.000 0.000 3/21504 80.0 4.826 4.826 4.942 0.000 -0.000 0.000 3/21504 90.0 4.187 4.187 4.275 0.000 -0.000 0.000 3/21504 100.0 3.709 3.709 3.779 0.000 -0.000 0.000 3/21504 110.0 3.337 3.337 3.394 0.000 -0.000 0.000 3/21504 120.0 3.037 3.037 3.085 0.000 -0.000 0.000 3/21504 130.0 2.790 2.790 2.830 0.000 -0.000 0.000 3/21504 140.0 2.582 2.582 2.616 0.000 -0.000 0.000 3/21504 150.0 2.404 2.404 2.434 0.000 -0.000 0.000 3/21504 160.0 2.250 2.250 2.276 0.000 -0.000 0.000 3/21504 170.0 2.115 2.115 2.139 0.000 -0.000 0.000 3/21504 180.0 1.996 1.996 2.017 0.000 -0.000 0.000 3/21504 190.0 1.890 1.890 1.909 0.000 -0.000 0.000 3/21504 200.0 1.795 1.795 1.812 0.000 -0.000 0.000 3/21504 210.0 1.709 1.709 1.725 0.000 -0.000 0.000 3/21504 220.0 1.631 1.631 1.646 0.000 -0.000 0.000 3/21504 230.0 1.560 1.560 1.574 0.000 -0.000 0.000 3/21504 240.0 1.495 1.495 1.508 0.000 -0.000 0.000 3/21504 250.0 1.436 1.436 1.448 0.000 -0.000 0.000 3/21504 260.0 1.381 1.381 1.392 0.000 -0.000 0.000 3/21504 270.0 1.330 1.330 1.340 0.000 -0.000 0.000 3/21504 280.0 1.282 1.282 1.293 0.000 -0.000 0.000 3/21504 290.0 1.238 1.238 1.248 0.000 -0.000 0.000 3/21504 300.0 1.197 1.197 1.206 0.000 -0.000 0.000 3/21504 310.0 1.159 1.159 1.168 0.000 -0.000 0.000 3/21504 320.0 1.123 1.123 1.131 0.000 -0.000 0.000 3/21504 330.0 1.089 1.089 1.097 0.000 -0.000 0.000 3/21504 340.0 1.057 1.057 1.065 0.000 -0.000 0.000 3/21504 350.0 1.027 1.027 1.035 0.000 -0.000 0.000 3/21504 360.0 0.999 0.999 1.006 0.000 -0.000 0.000 3/21504 370.0 0.972 0.972 0.979 0.000 -0.000 0.000 3/21504 380.0 0.947 0.947 0.953 0.000 -0.000 0.000 3/21504 390.0 0.923 0.923 0.929 0.000 -0.000 0.000 3/21504 400.0 0.900 0.900 0.906 0.000 -0.000 0.000 3/21504 410.0 0.878 0.878 0.884 0.000 -0.000 0.000 3/21504 420.0 0.857 0.857 0.863 0.000 -0.000 0.000 3/21504 430.0 0.838 0.838 0.843 0.000 -0.000 0.000 3/21504 440.0 0.819 0.819 0.824 0.000 -0.000 0.000 3/21504 450.0 0.801 0.801 0.806 0.000 -0.000 0.000 3/21504 460.0 0.784 0.784 0.788 0.000 -0.000 0.000 3/21504 470.0 0.767 0.767 0.772 0.000 -0.000 0.000 3/21504 480.0 0.751 0.751 0.756 0.000 -0.000 0.000 3/21504 490.0 0.736 0.736 0.740 0.000 -0.000 0.000 3/21504 500.0 0.721 0.721 0.726 0.000 -0.000 0.000 3/21504 510.0 0.707 0.707 0.712 0.000 -0.000 0.000 3/21504 520.0 0.694 0.694 0.698 0.000 -0.000 0.000 3/21504 530.0 0.681 0.681 0.685 0.000 -0.000 0.000 3/21504 540.0 0.668 0.668 0.672 0.000 -0.000 0.000 3/21504 550.0 0.656 0.656 0.660 0.000 -0.000 0.000 3/21504 560.0 0.645 0.645 0.648 0.000 -0.000 0.000 3/21504 570.0 0.633 0.633 0.637 0.000 -0.000 0.000 3/21504 580.0 0.623 0.623 0.626 0.000 -0.000 0.000 3/21504 590.0 0.612 0.612 0.616 0.000 -0.000 0.000 3/21504 600.0 0.602 0.602 0.605 0.000 -0.000 0.000 3/21504 610.0 0.592 0.592 0.596 0.000 -0.000 0.000 3/21504 620.0 0.583 0.583 0.586 0.000 -0.000 0.000 3/21504 630.0 0.573 0.573 0.577 0.000 -0.000 0.000 3/21504 640.0 0.565 0.565 0.568 0.000 -0.000 0.000 3/21504 650.0 0.556 0.556 0.559 0.000 -0.000 0.000 3/21504 660.0 0.548 0.548 0.551 0.000 -0.000 0.000 3/21504 670.0 0.539 0.539 0.542 0.000 -0.000 0.000 3/21504 680.0 0.532 0.532 0.535 0.000 -0.000 0.000 3/21504 690.0 0.524 0.524 0.527 0.000 -0.000 0.000 3/21504 700.0 0.516 0.516 0.519 0.000 -0.000 0.000 3/21504 710.0 0.509 0.509 0.512 0.000 -0.000 0.000 3/21504 720.0 0.502 0.502 0.505 0.000 -0.000 0.000 3/21504 730.0 0.495 0.495 0.498 0.000 -0.000 0.000 3/21504 740.0 0.489 0.489 0.491 0.000 -0.000 0.000 3/21504 750.0 0.482 0.482 0.485 0.000 -0.000 0.000 3/21504 760.0 0.476 0.476 0.479 0.000 -0.000 0.000 3/21504 770.0 0.470 0.470 0.472 0.000 -0.000 0.000 3/21504 780.0 0.464 0.464 0.466 0.000 -0.000 0.000 3/21504 790.0 0.458 0.458 0.460 0.000 -0.000 0.000 3/21504 800.0 0.452 0.452 0.455 0.000 -0.000 0.000 3/21504 810.0 0.447 0.447 0.449 0.000 -0.000 0.000 3/21504 820.0 0.441 0.441 0.444 0.000 -0.000 0.000 3/21504 830.0 0.436 0.436 0.438 0.000 -0.000 0.000 3/21504 840.0 0.431 0.431 0.433 0.000 -0.000 0.000 3/21504 850.0 0.426 0.426 0.428 0.000 -0.000 0.000 3/21504 860.0 0.421 0.421 0.423 0.000 -0.000 0.000 3/21504 870.0 0.416 0.416 0.418 0.000 -0.000 0.000 3/21504 880.0 0.411 0.411 0.414 0.000 -0.000 0.000 3/21504 890.0 0.407 0.407 0.409 0.000 -0.000 0.000 3/21504 900.0 0.402 0.402 0.404 0.000 -0.000 0.000 3/21504 910.0 0.398 0.398 0.400 0.000 -0.000 0.000 3/21504 920.0 0.394 0.394 0.396 0.000 -0.000 0.000 3/21504 930.0 0.389 0.389 0.391 0.000 -0.000 0.000 3/21504 940.0 0.385 0.385 0.387 0.000 -0.000 0.000 3/21504 950.0 0.381 0.381 0.383 0.000 -0.000 0.000 3/21504 960.0 0.377 0.377 0.379 0.000 -0.000 0.000 3/21504 970.0 0.373 0.373 0.375 0.000 -0.000 0.000 3/21504 980.0 0.370 0.370 0.372 0.000 -0.000 0.000 3/21504 990.0 0.366 0.366 0.368 0.000 -0.000 0.000 3/21504 1000.0 0.362 0.362 0.364 0.000 -0.000 0.000 3/21504 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:33:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|