----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:29:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 -4.282148335000000 4.282148335000000 4.278477380000000 b 4.282148335000000 -4.282148335000000 4.278477380000000 c 4.282148335000000 4.282148335000000 -4.278477380000000 Atomic positions (fractional): *1 Nd 0.87500000000000 0.49733927873633 0.12233927873633 144.242 2 Nd 0.24733927873633 0.12500000000000 0.62233927873633 144.242 3 Nd 0.37500000000000 0.75266072126367 0.87766072126367 144.242 4 Nd 0.50266072126367 0.62500000000000 0.37766072126367 144.242 *5 S 0.61539877013238 0.02148905472138 0.74896169773765 32.065 6 S 0.13460122986762 0.38356292760527 0.90609028458900 32.065 7 S 0.77148905472138 0.86539877013238 0.24896169773765 32.065 8 S 0.97851094527862 0.72747264301627 0.59390971541100 32.065 9 S 0.27252735698373 0.86643707239473 0.25103830226235 32.065 10 S 0.13356292760527 0.38460122986762 0.40609028458900 32.065 11 S 0.47747264301627 0.22851094527862 0.09390971541100 32.065 12 S 0.61643707239473 0.52252735698373 0.75103830226235 32.065 *13 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 14 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.564296670000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.564296670000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.556954760000000 Atomic positions (fractional): *1 Nd 0.87233927873633 0.25000000000000 0.62500000000000 144.242 > 1 2 Nd 0.25000000000000 0.37233927873633 0.87500000000000 144.242 > 2 3 Nd 0.62766072126367 0.25000000000000 0.12500000000000 144.242 > 3 4 Nd 0.25000000000000 0.12766072126367 0.37500000000000 144.242 > 4 5 Nd 0.37233927873633 0.75000000000000 0.12500000000000 144.242 > 1 6 Nd 0.75000000000000 0.87233927873633 0.37500000000000 144.242 > 2 7 Nd 0.12766072126367 0.75000000000000 0.62500000000000 144.242 > 3 8 Nd 0.75000000000000 0.62766072126367 0.87500000000000 144.242 > 4 *9 S 0.07752599116333 0.67143570657432 0.94396306355805 32.065 > 5 10 S 0.57752599116333 0.32856429342568 0.80603693644195 32.065 > 6 11 S 0.17143570657432 0.07752599116333 0.69396306355805 32.065 > 7 12 S 0.17143570657432 0.42247400883667 0.55603693644195 32.065 > 8 13 S 0.42247400883667 0.82856429342568 0.44396306355805 32.065 > 9 14 S 0.32856429342568 0.07752599116333 0.05603693644195 32.065 > 10 15 S 0.92247400883667 0.17143570657432 0.30603693644195 32.065 > 11 16 S 0.32856429342568 0.42247400883667 0.19396306355805 32.065 > 12 17 S 0.57752599116333 0.17143570657432 0.44396306355805 32.065 > 5 18 S 0.07752599116333 0.82856429342568 0.30603693644195 32.065 > 6 19 S 0.67143570657432 0.57752599116333 0.19396306355805 32.065 > 7 20 S 0.67143570657432 0.92247400883667 0.05603693644195 32.065 > 8 21 S 0.92247400883667 0.32856429342568 0.94396306355805 32.065 > 9 22 S 0.82856429342568 0.57752599116333 0.55603693644195 32.065 > 10 23 S 0.42247400883667 0.67143570657432 0.80603693644195 32.065 > 11 24 S 0.82856429342568 0.92247400883667 0.69396306355805 32.065 > 12 *25 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 13 26 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 14 27 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 13 28 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.564296670000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.564296670000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.113909520000000 Atomic positions (fractional): *1 Nd 0.87233927873633 0.25000000000000 0.31250000000000 144.242 > 1 2 Nd 0.87233927873633 0.25000000000000 0.81250000000000 144.242 > 1 3 Nd 0.25000000000000 0.37233927873633 0.43750000000000 144.242 > 2 4 Nd 0.25000000000000 0.37233927873633 0.93750000000000 144.242 > 2 5 Nd 0.62766072126367 0.25000000000000 0.06250000000000 144.242 > 3 6 Nd 0.62766072126367 0.25000000000000 0.56250000000000 144.242 > 3 7 Nd 0.25000000000000 0.12766072126367 0.18750000000000 144.242 > 4 8 Nd 0.25000000000000 0.12766072126367 0.68750000000000 144.242 > 4 9 Nd 0.37233927873633 0.75000000000000 0.06250000000000 144.242 > 1 10 Nd 0.37233927873633 0.75000000000000 0.56250000000000 144.242 > 1 11 Nd 0.75000000000000 0.87233927873633 0.18750000000000 144.242 > 2 12 Nd 0.75000000000000 0.87233927873633 0.68750000000000 144.242 > 2 13 Nd 0.12766072126367 0.75000000000000 0.31250000000000 144.242 > 3 14 Nd 0.12766072126367 0.75000000000000 0.81250000000000 144.242 > 3 15 Nd 0.75000000000000 0.62766072126367 0.43750000000000 144.242 > 4 16 Nd 0.75000000000000 0.62766072126367 0.93750000000000 144.242 > 4 *17 S 0.07752599116333 0.67143570657432 0.47198153177903 32.065 > 5 18 S 0.07752599116333 0.67143570657432 0.97198153177903 32.065 > 5 19 S 0.57752599116333 0.32856429342568 0.40301846822097 32.065 > 6 20 S 0.57752599116333 0.32856429342568 0.90301846822097 32.065 > 6 21 S 0.17143570657432 0.07752599116333 0.34698153177903 32.065 > 7 22 S 0.17143570657432 0.07752599116333 0.84698153177903 32.065 > 7 23 S 0.17143570657432 0.42247400883667 0.27801846822097 32.065 > 8 24 S 0.17143570657432 0.42247400883667 0.77801846822097 32.065 > 8 25 S 0.42247400883667 0.82856429342568 0.22198153177903 32.065 > 9 26 S 0.42247400883667 0.82856429342568 0.72198153177903 32.065 > 9 27 S 0.32856429342568 0.07752599116333 0.02801846822097 32.065 > 10 28 S 0.32856429342568 0.07752599116333 0.52801846822097 32.065 > 10 29 S 0.92247400883667 0.17143570657432 0.15301846822097 32.065 > 11 30 S 0.92247400883667 0.17143570657432 0.65301846822097 32.065 > 11 31 S 0.32856429342568 0.42247400883667 0.09698153177903 32.065 > 12 32 S 0.32856429342568 0.42247400883667 0.59698153177903 32.065 > 12 33 S 0.57752599116333 0.17143570657432 0.22198153177903 32.065 > 5 34 S 0.57752599116333 0.17143570657432 0.72198153177903 32.065 > 5 35 S 0.07752599116333 0.82856429342568 0.15301846822097 32.065 > 6 36 S 0.07752599116333 0.82856429342568 0.65301846822097 32.065 > 6 37 S 0.67143570657432 0.57752599116333 0.09698153177903 32.065 > 7 38 S 0.67143570657432 0.57752599116333 0.59698153177903 32.065 > 7 39 S 0.67143570657432 0.92247400883667 0.02801846822097 32.065 > 8 40 S 0.67143570657432 0.92247400883667 0.52801846822097 32.065 > 8 41 S 0.92247400883667 0.32856429342568 0.47198153177903 32.065 > 9 42 S 0.92247400883667 0.32856429342568 0.97198153177903 32.065 > 9 43 S 0.82856429342568 0.57752599116333 0.27801846822097 32.065 > 10 44 S 0.82856429342568 0.57752599116333 0.77801846822097 32.065 > 10 45 S 0.42247400883667 0.67143570657432 0.40301846822097 32.065 > 11 46 S 0.42247400883667 0.67143570657432 0.90301846822097 32.065 > 11 47 S 0.82856429342568 0.92247400883667 0.34698153177903 32.065 > 12 48 S 0.82856429342568 0.92247400883667 0.84698153177903 32.065 > 12 *49 Sr 0.50000000000000 0.00000000000000 0.37500000000000 87.620 > 13 50 Sr 0.50000000000000 0.00000000000000 0.87500000000000 87.620 > 13 51 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 14 52 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 14 53 Sr 0.00000000000000 0.50000000000000 0.12500000000000 87.620 > 13 54 Sr 0.00000000000000 0.50000000000000 0.62500000000000 87.620 > 13 55 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 14 56 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.1036112 0.0000000 0.0000000 0.0000000 8.1036112 0.0000000 0.0000000 0.0000000 7.8542255 -------------------------- Born effective charges -------------------------- 1 Nd 3.8202206 0.0000000 -0.0000000 0.0000000 4.2349623 0.3976342 0.0000000 0.3836798 3.8618248 2 Nd 4.2349623 0.0000000 0.3976342 0.0000000 3.8202206 0.0000000 0.3836798 0.0000000 3.8618248 3 Nd 3.8202206 0.0000000 -0.0000000 0.0000000 4.2349623 -0.3976342 0.0000000 -0.3836798 3.8618248 4 Nd 4.2349623 0.0000000 -0.3976342 0.0000000 3.8202206 0.0000000 -0.3836798 0.0000000 3.8618248 5 S -2.9362742 0.1303113 -0.2683088 0.1721699 -2.3062505 0.1631615 -0.3640614 0.0745236 -2.6389878 6 S -2.9362742 -0.1303113 0.2683088 -0.1721699 -2.3062505 0.1631615 0.3640614 0.0745236 -2.6389878 7 S -2.3062505 0.1721699 0.1631615 0.1303113 -2.9362742 -0.2683088 0.0745236 -0.3640614 -2.6389878 8 S -2.3062505 -0.1721699 -0.1631615 -0.1303113 -2.9362742 -0.2683088 -0.0745236 -0.3640614 -2.6389878 9 S -2.9362742 0.1303113 0.2683088 0.1721699 -2.3062505 -0.1631615 0.3640614 -0.0745236 -2.6389878 10 S -2.3062505 -0.1721699 0.1631615 -0.1303113 -2.9362742 0.2683088 0.0745236 0.3640614 -2.6389878 11 S -2.9362742 -0.1303113 -0.2683088 -0.1721699 -2.3062505 -0.1631615 -0.3640614 -0.0745236 -2.6389878 12 S -2.3062505 0.1721699 -0.1631615 0.1303113 -2.9362742 0.2683088 -0.0745236 0.3640614 -2.6389878 13 Sr 2.4298666 0.0900132 -0.0000000 -0.0900132 2.4298666 0.0000000 0.0000000 0.0000000 2.8323017 14 Sr 2.4298666 -0.0900132 -0.0000000 0.0900132 2.4298666 0.0000000 0.0000000 0.0000000 2.8323017 ---------------------------------------------------------------------------- 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: 0.231 Solver_block: 200 / 240 - Time: 0.222 Solver_block: 240 / 240 - Time: 0.150 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.720 --------------------------------- 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 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:29:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:29:11]------------------------- 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 -4.282148335000000 4.282148335000000 4.278477380000000 b 4.282148335000000 -4.282148335000000 4.278477380000000 c 4.282148335000000 4.282148335000000 -4.278477380000000 Atomic positions (fractional): 1 Nd 0.87500000000000 0.49733927873633 0.12233927873633 144.242 2 Nd 0.24733927873633 0.12500000000000 0.62233927873633 144.242 3 Nd 0.37500000000000 0.75266072126367 0.87766072126367 144.242 4 Nd 0.50266072126367 0.62500000000000 0.37766072126367 144.242 5 S 0.61539877013238 0.02148905472138 0.74896169773765 32.065 6 S 0.13460122986762 0.38356292760527 0.90609028458900 32.065 7 S 0.77148905472138 0.86539877013238 0.24896169773765 32.065 8 S 0.97851094527862 0.72747264301627 0.59390971541100 32.065 9 S 0.27252735698373 0.86643707239473 0.25103830226235 32.065 10 S 0.13356292760527 0.38460122986762 0.40609028458900 32.065 11 S 0.47747264301627 0.22851094527862 0.09390971541100 32.065 12 S 0.61643707239473 0.52252735698373 0.75103830226235 32.065 13 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 14 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.564296670000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.564296670000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.113909520000000 Atomic positions (fractional): 1 Nd 0.87233927873633 0.25000000000000 0.31250000000000 144.242 > 1 2 Nd 0.87233927873633 0.25000000000000 0.81250000000000 144.242 > 1 3 Nd 0.25000000000000 0.37233927873633 0.43750000000000 144.242 > 3 4 Nd 0.25000000000000 0.37233927873633 0.93750000000000 144.242 > 3 5 Nd 0.62766072126367 0.25000000000000 0.06250000000000 144.242 > 5 6 Nd 0.62766072126367 0.25000000000000 0.56250000000000 144.242 > 5 7 Nd 0.25000000000000 0.12766072126367 0.18750000000000 144.242 > 7 8 Nd 0.25000000000000 0.12766072126367 0.68750000000000 144.242 > 7 9 Nd 0.37233927873633 0.75000000000000 0.06250000000000 144.242 > 1 10 Nd 0.37233927873633 0.75000000000000 0.56250000000000 144.242 > 1 11 Nd 0.75000000000000 0.87233927873633 0.18750000000000 144.242 > 3 12 Nd 0.75000000000000 0.87233927873633 0.68750000000000 144.242 > 3 13 Nd 0.12766072126367 0.75000000000000 0.31250000000000 144.242 > 5 14 Nd 0.12766072126367 0.75000000000000 0.81250000000000 144.242 > 5 15 Nd 0.75000000000000 0.62766072126367 0.43750000000000 144.242 > 7 16 Nd 0.75000000000000 0.62766072126367 0.93750000000000 144.242 > 7 17 S 0.07752599116333 0.67143570657432 0.47198153177903 32.065 > 17 18 S 0.07752599116333 0.67143570657432 0.97198153177903 32.065 > 17 19 S 0.57752599116333 0.32856429342568 0.40301846822097 32.065 > 19 20 S 0.57752599116333 0.32856429342568 0.90301846822097 32.065 > 19 21 S 0.17143570657432 0.07752599116333 0.34698153177903 32.065 > 21 22 S 0.17143570657432 0.07752599116333 0.84698153177903 32.065 > 21 23 S 0.17143570657432 0.42247400883667 0.27801846822097 32.065 > 23 24 S 0.17143570657432 0.42247400883667 0.77801846822097 32.065 > 23 25 S 0.42247400883667 0.82856429342568 0.22198153177903 32.065 > 25 26 S 0.42247400883667 0.82856429342568 0.72198153177903 32.065 > 25 27 S 0.32856429342568 0.07752599116333 0.02801846822097 32.065 > 27 28 S 0.32856429342568 0.07752599116333 0.52801846822097 32.065 > 27 29 S 0.92247400883667 0.17143570657432 0.15301846822097 32.065 > 29 30 S 0.92247400883667 0.17143570657432 0.65301846822097 32.065 > 29 31 S 0.32856429342568 0.42247400883667 0.09698153177903 32.065 > 31 32 S 0.32856429342568 0.42247400883667 0.59698153177903 32.065 > 31 33 S 0.57752599116333 0.17143570657432 0.22198153177903 32.065 > 17 34 S 0.57752599116333 0.17143570657432 0.72198153177903 32.065 > 17 35 S 0.07752599116333 0.82856429342568 0.15301846822097 32.065 > 19 36 S 0.07752599116333 0.82856429342568 0.65301846822097 32.065 > 19 37 S 0.67143570657432 0.57752599116333 0.09698153177903 32.065 > 21 38 S 0.67143570657432 0.57752599116333 0.59698153177903 32.065 > 21 39 S 0.67143570657432 0.92247400883667 0.02801846822097 32.065 > 23 40 S 0.67143570657432 0.92247400883667 0.52801846822097 32.065 > 23 41 S 0.92247400883667 0.32856429342568 0.47198153177903 32.065 > 25 42 S 0.92247400883667 0.32856429342568 0.97198153177903 32.065 > 25 43 S 0.82856429342568 0.57752599116333 0.27801846822097 32.065 > 27 44 S 0.82856429342568 0.57752599116333 0.77801846822097 32.065 > 27 45 S 0.42247400883667 0.67143570657432 0.40301846822097 32.065 > 29 46 S 0.42247400883667 0.67143570657432 0.90301846822097 32.065 > 29 47 S 0.82856429342568 0.92247400883667 0.34698153177903 32.065 > 31 48 S 0.82856429342568 0.92247400883667 0.84698153177903 32.065 > 31 49 Sr 0.50000000000000 0.00000000000000 0.37500000000000 87.620 > 49 50 Sr 0.50000000000000 0.00000000000000 0.87500000000000 87.620 > 49 51 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 51 52 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 51 53 Sr 0.00000000000000 0.50000000000000 0.12500000000000 87.620 > 49 54 Sr 0.00000000000000 0.50000000000000 0.62500000000000 87.620 > 49 55 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 51 56 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 51 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.1036112 0.0000000 0.0000000 0.0000000 8.1036112 0.0000000 0.0000000 0.0000000 7.8542255 -------------------------- Born effective charges -------------------------- 1 Nd 3.8202206 0.0000000 -0.0000000 0.0000000 4.2349623 0.3976342 0.0000000 0.3836798 3.8618248 2 Nd 4.2349623 0.0000000 0.3976342 0.0000000 3.8202206 0.0000000 0.3836798 0.0000000 3.8618248 3 Nd 3.8202206 0.0000000 -0.0000000 0.0000000 4.2349623 -0.3976342 0.0000000 -0.3836798 3.8618248 4 Nd 4.2349623 0.0000000 -0.3976342 0.0000000 3.8202206 0.0000000 -0.3836798 0.0000000 3.8618248 5 S -2.9362742 0.1303113 -0.2683088 0.1721699 -2.3062505 0.1631615 -0.3640614 0.0745236 -2.6389878 6 S -2.9362742 -0.1303113 0.2683088 -0.1721699 -2.3062505 0.1631615 0.3640614 0.0745236 -2.6389878 7 S -2.3062505 0.1721699 0.1631615 0.1303113 -2.9362742 -0.2683088 0.0745236 -0.3640614 -2.6389878 8 S -2.3062505 -0.1721699 -0.1631615 -0.1303113 -2.9362742 -0.2683088 -0.0745236 -0.3640614 -2.6389878 9 S -2.9362742 0.1303113 0.2683088 0.1721699 -2.3062505 -0.1631615 0.3640614 -0.0745236 -2.6389878 10 S -2.3062505 -0.1721699 0.1631615 -0.1303113 -2.9362742 0.2683088 0.0745236 0.3640614 -2.6389878 11 S -2.9362742 -0.1303113 -0.2683088 -0.1721699 -2.3062505 -0.1631615 -0.3640614 -0.0745236 -2.6389878 12 S -2.3062505 0.1721699 -0.1631615 0.1303113 -2.9362742 0.2683088 -0.0745236 0.3640614 -2.6389878 13 Sr 2.4298666 0.0900132 -0.0000000 -0.0900132 2.4298666 0.0000000 0.0000000 0.0000000 2.8323017 14 Sr 2.4298666 -0.0900132 -0.0000000 0.0900132 2.4298666 0.0000000 0.0000000 0.0000000 2.8323017 ---------------------------------------------------------------------------- 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 09:29:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:29:16]------------------------- 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 -4.282148335000000 4.282148335000000 4.278477380000000 b 4.282148335000000 -4.282148335000000 4.278477380000000 c 4.282148335000000 4.282148335000000 -4.278477380000000 Atomic positions (fractional): 1 Nd 0.87500000000000 0.49733927873633 0.12233927873633 144.242 2 Nd 0.24733927873633 0.12500000000000 0.62233927873633 144.242 3 Nd 0.37500000000000 0.75266072126367 0.87766072126367 144.242 4 Nd 0.50266072126367 0.62500000000000 0.37766072126367 144.242 5 S 0.61539877013238 0.02148905472138 0.74896169773765 32.065 6 S 0.13460122986762 0.38356292760527 0.90609028458900 32.065 7 S 0.77148905472138 0.86539877013238 0.24896169773765 32.065 8 S 0.97851094527862 0.72747264301627 0.59390971541100 32.065 9 S 0.27252735698373 0.86643707239473 0.25103830226235 32.065 10 S 0.13356292760527 0.38460122986762 0.40609028458900 32.065 11 S 0.47747264301627 0.22851094527862 0.09390971541100 32.065 12 S 0.61643707239473 0.52252735698373 0.75103830226235 32.065 13 Sr 0.75000000000000 0.25000000000000 0.50000000000000 87.620 14 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.564296670000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.564296670000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.113909520000000 Atomic positions (fractional): 1 Nd 0.87233927873633 0.25000000000000 0.31250000000000 144.242 > 1 2 Nd 0.87233927873633 0.25000000000000 0.81250000000000 144.242 > 1 3 Nd 0.25000000000000 0.37233927873633 0.43750000000000 144.242 > 3 4 Nd 0.25000000000000 0.37233927873633 0.93750000000000 144.242 > 3 5 Nd 0.62766072126367 0.25000000000000 0.06250000000000 144.242 > 5 6 Nd 0.62766072126367 0.25000000000000 0.56250000000000 144.242 > 5 7 Nd 0.25000000000000 0.12766072126367 0.18750000000000 144.242 > 7 8 Nd 0.25000000000000 0.12766072126367 0.68750000000000 144.242 > 7 9 Nd 0.37233927873633 0.75000000000000 0.06250000000000 144.242 > 1 10 Nd 0.37233927873633 0.75000000000000 0.56250000000000 144.242 > 1 11 Nd 0.75000000000000 0.87233927873633 0.18750000000000 144.242 > 3 12 Nd 0.75000000000000 0.87233927873633 0.68750000000000 144.242 > 3 13 Nd 0.12766072126367 0.75000000000000 0.31250000000000 144.242 > 5 14 Nd 0.12766072126367 0.75000000000000 0.81250000000000 144.242 > 5 15 Nd 0.75000000000000 0.62766072126367 0.43750000000000 144.242 > 7 16 Nd 0.75000000000000 0.62766072126367 0.93750000000000 144.242 > 7 17 S 0.07752599116333 0.67143570657432 0.47198153177903 32.065 > 17 18 S 0.07752599116333 0.67143570657432 0.97198153177903 32.065 > 17 19 S 0.57752599116333 0.32856429342568 0.40301846822097 32.065 > 19 20 S 0.57752599116333 0.32856429342568 0.90301846822097 32.065 > 19 21 S 0.17143570657432 0.07752599116333 0.34698153177903 32.065 > 21 22 S 0.17143570657432 0.07752599116333 0.84698153177903 32.065 > 21 23 S 0.17143570657432 0.42247400883667 0.27801846822097 32.065 > 23 24 S 0.17143570657432 0.42247400883667 0.77801846822097 32.065 > 23 25 S 0.42247400883667 0.82856429342568 0.22198153177903 32.065 > 25 26 S 0.42247400883667 0.82856429342568 0.72198153177903 32.065 > 25 27 S 0.32856429342568 0.07752599116333 0.02801846822097 32.065 > 27 28 S 0.32856429342568 0.07752599116333 0.52801846822097 32.065 > 27 29 S 0.92247400883667 0.17143570657432 0.15301846822097 32.065 > 29 30 S 0.92247400883667 0.17143570657432 0.65301846822097 32.065 > 29 31 S 0.32856429342568 0.42247400883667 0.09698153177903 32.065 > 31 32 S 0.32856429342568 0.42247400883667 0.59698153177903 32.065 > 31 33 S 0.57752599116333 0.17143570657432 0.22198153177903 32.065 > 17 34 S 0.57752599116333 0.17143570657432 0.72198153177903 32.065 > 17 35 S 0.07752599116333 0.82856429342568 0.15301846822097 32.065 > 19 36 S 0.07752599116333 0.82856429342568 0.65301846822097 32.065 > 19 37 S 0.67143570657432 0.57752599116333 0.09698153177903 32.065 > 21 38 S 0.67143570657432 0.57752599116333 0.59698153177903 32.065 > 21 39 S 0.67143570657432 0.92247400883667 0.02801846822097 32.065 > 23 40 S 0.67143570657432 0.92247400883667 0.52801846822097 32.065 > 23 41 S 0.92247400883667 0.32856429342568 0.47198153177903 32.065 > 25 42 S 0.92247400883667 0.32856429342568 0.97198153177903 32.065 > 25 43 S 0.82856429342568 0.57752599116333 0.27801846822097 32.065 > 27 44 S 0.82856429342568 0.57752599116333 0.77801846822097 32.065 > 27 45 S 0.42247400883667 0.67143570657432 0.40301846822097 32.065 > 29 46 S 0.42247400883667 0.67143570657432 0.90301846822097 32.065 > 29 47 S 0.82856429342568 0.92247400883667 0.34698153177903 32.065 > 31 48 S 0.82856429342568 0.92247400883667 0.84698153177903 32.065 > 31 49 Sr 0.50000000000000 0.00000000000000 0.37500000000000 87.620 > 49 50 Sr 0.50000000000000 0.00000000000000 0.87500000000000 87.620 > 49 51 Sr 0.00000000000000 0.00000000000000 0.00000000000000 87.620 > 51 52 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 51 53 Sr 0.00000000000000 0.50000000000000 0.12500000000000 87.620 > 49 54 Sr 0.00000000000000 0.50000000000000 0.62500000000000 87.620 > 49 55 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 51 56 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 51 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.1036112 0.0000000 0.0000000 0.0000000 8.1036112 0.0000000 0.0000000 0.0000000 7.8542255 -------------------------- Born effective charges -------------------------- 1 Nd 3.8202206 0.0000000 -0.0000000 0.0000000 4.2349623 0.3976342 0.0000000 0.3836798 3.8618248 2 Nd 4.2349623 0.0000000 0.3976342 0.0000000 3.8202206 0.0000000 0.3836798 0.0000000 3.8618248 3 Nd 3.8202206 0.0000000 -0.0000000 0.0000000 4.2349623 -0.3976342 0.0000000 -0.3836798 3.8618248 4 Nd 4.2349623 0.0000000 -0.3976342 0.0000000 3.8202206 0.0000000 -0.3836798 0.0000000 3.8618248 5 S -2.9362742 0.1303113 -0.2683088 0.1721699 -2.3062505 0.1631615 -0.3640614 0.0745236 -2.6389878 6 S -2.9362742 -0.1303113 0.2683088 -0.1721699 -2.3062505 0.1631615 0.3640614 0.0745236 -2.6389878 7 S -2.3062505 0.1721699 0.1631615 0.1303113 -2.9362742 -0.2683088 0.0745236 -0.3640614 -2.6389878 8 S -2.3062505 -0.1721699 -0.1631615 -0.1303113 -2.9362742 -0.2683088 -0.0745236 -0.3640614 -2.6389878 9 S -2.9362742 0.1303113 0.2683088 0.1721699 -2.3062505 -0.1631615 0.3640614 -0.0745236 -2.6389878 10 S -2.3062505 -0.1721699 0.1631615 -0.1303113 -2.9362742 0.2683088 0.0745236 0.3640614 -2.6389878 11 S -2.9362742 -0.1303113 -0.2683088 -0.1721699 -2.3062505 -0.1631615 -0.3640614 -0.0745236 -2.6389878 12 S -2.3062505 0.1721699 -0.1631615 0.1303113 -2.9362742 0.2683088 -0.0745236 0.3640614 -2.6389878 13 Sr 2.4298666 0.0900132 -0.0000000 -0.0900132 2.4298666 0.0000000 0.0000000 0.0000000 2.8323017 14 Sr 2.4298666 -0.0900132 -0.0000000 0.0900132 2.4298666 0.0000000 0.0000000 0.0000000 2.8323017 ---------------------------------------------------------------------------- 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 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.61, Number of G-points: 321, Lambda: 0.18 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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 2.527 ( 0.000 0.000 0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 2.951 ( 0.000 0.000 0.000) 0.000 2.972 ( 0.000 0.000 0.000) 0.000 3.313 ( -0.000 -0.000 0.000) 0.000 3.313 ( 0.000 0.000 0.000) 0.000 3.758 ( 0.000 0.000 0.000) 0.000 3.873 ( 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 4.223 ( 0.000 -0.000 0.000) 0.000 4.223 ( 0.000 0.000 0.000) 0.000 4.351 ( 0.000 0.000 0.000) 0.000 5.222 ( 0.000 0.000 0.000) 0.000 5.487 ( 0.000 0.000 0.000) 0.000 5.487 ( 0.000 0.000 0.000) 0.000 5.681 ( 0.000 0.000 0.000) 0.000 5.720 ( 0.000 0.000 0.000) 0.000 5.784 ( 0.000 0.000 0.000) 0.000 5.784 ( 0.000 0.000 0.000) 0.000 5.959 ( -0.000 -0.000 0.000) 0.000 5.959 ( 0.000 0.000 0.000) 0.000 6.102 ( 0.000 0.000 0.000) 0.000 6.497 ( 0.000 0.000 0.000) 0.000 6.771 ( 0.000 0.000 0.000) 0.000 6.771 ( 0.000 0.000 0.000) 0.000 6.893 ( 0.000 0.000 0.000) 0.000 7.037 ( 0.000 0.000 0.000) 0.000 7.037 ( 0.000 0.000 0.000) 0.000 7.421 ( 0.000 0.000 0.000) 0.000 7.466 ( -0.000 -0.000 0.000) 0.000 7.872 ( 0.000 0.000 0.000) 0.000 7.975 ( 0.000 0.000 0.000) 0.000 8.452 ( 0.000 0.000 0.000) 0.000 8.478 ( 0.000 0.000 0.000) 0.000 8.478 ( 0.000 0.000 0.000) 0.000 8.807 ( -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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 0.535 ( 0.000 16.590 19.710) 25.763 0.589 ( 0.000 20.177 19.100) 27.784 1.005 ( 0.000 29.731 37.374) 47.757 2.475 ( -0.000 -3.623 -2.191) 4.234 2.719 ( -0.000 -2.417 -0.935) 2.592 2.741 ( 0.000 0.347 -0.334) 0.482 2.785 ( 0.000 -0.497 3.653) 3.687 2.910 ( -0.000 0.993 -3.611) 3.745 3.028 ( 0.000 -0.253 4.447) 4.454 3.280 ( -0.000 -2.089 -2.708) 3.420 3.319 ( -0.000 1.578 -3.748) 4.067 3.582 ( -0.000 1.140 -11.605) 11.661 3.879 ( -0.000 -7.349 -1.913) 7.594 3.941 ( -0.000 -2.598 -8.473) 8.863 4.122 ( 0.000 6.826 4.381) 8.110 4.298 ( 0.000 1.583 4.846) 5.098 4.304 ( 0.000 0.497 4.294) 4.323 4.411 ( -0.000 -3.784 0.294) 3.795 5.239 ( -0.000 -2.957 3.193) 4.352 5.453 ( -0.000 -1.936 -2.358) 3.051 5.612 ( -0.000 6.323 -11.362) 13.003 5.718 ( -0.000 -2.662 2.149) 3.421 5.741 ( 0.000 2.894 3.588) 4.610 5.819 ( 0.000 1.402 3.481) 3.752 5.834 ( 0.000 2.497 2.509) 3.540 5.925 ( -0.000 -4.562 1.400) 4.772 6.002 ( -0.000 3.007 -3.714) 4.778 6.471 ( -0.000 -0.736 -2.305) 2.419 6.694 ( -0.000 -5.706 -1.268) 5.845 6.734 ( -0.000 -3.541 0.536) 3.581 6.935 ( 0.000 7.616 0.400) 7.626 7.057 ( 0.000 1.126 3.283) 3.470 7.124 ( 0.000 10.185 0.050) 10.185 7.458 ( 0.000 3.345 1.357) 3.610 7.466 ( -0.000 0.240 -0.504) 0.559 7.856 ( -0.000 -0.792 -1.499) 1.695 7.954 ( -0.000 -0.235 -2.429) 2.440 8.432 ( -0.000 -2.003 -1.606) 2.567 8.464 ( -0.000 -0.744 -0.287) 0.797 8.468 ( -0.000 -0.620 -0.597) 0.861 8.638 ( -0.000 -17.592 10.150) 20.310 8.837 ( 0.000 2.282 -0.170) 2.288 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.047 ( 0.000 15.493 18.071) 23.804 1.136 ( 0.000 18.102 16.896) 24.762 1.926 ( 0.000 25.788 31.033) 40.349 2.391 ( -0.000 -5.235 0.756) 5.289 2.641 ( -0.000 -5.299 -3.153) 6.166 2.722 ( -0.000 -1.538 -0.992) 1.831 2.826 ( 0.000 -0.032 1.626) 1.627 2.894 ( 0.000 1.070 -0.966) 1.442 3.031 ( -0.000 -1.829 -2.043) 2.742 3.224 ( 0.000 0.178 0.691) 0.714 3.266 ( -0.000 -0.119 -3.450) 3.452 3.519 ( -0.000 5.314 -6.905) 8.713 3.713 ( -0.000 -5.616 -6.733) 8.767 3.788 ( -0.000 -0.762 -6.579) 6.623 4.229 ( 0.000 -1.813 2.449) 3.047 4.261 ( -0.000 -4.893 -2.739) 5.607 4.388 ( 0.000 1.022 0.904) 1.364 4.411 ( 0.000 1.745 3.147) 3.598 5.239 ( -0.000 -3.106 2.506) 3.991 5.372 ( -0.000 -3.921 -2.421) 4.609 5.539 ( -0.000 2.333 -6.562) 6.965 5.704 ( -0.000 -3.085 2.155) 3.763 5.814 ( 0.000 -0.617 3.120) 3.180 5.886 ( 0.000 -2.289 2.855) 3.659 5.914 ( 0.000 0.382 1.781) 1.821 5.945 ( 0.000 5.373 6.085) 8.118 6.001 ( 0.000 0.319 1.494) 1.527 6.424 ( -0.000 -0.452 -2.452) 2.493 6.576 ( -0.000 -6.057 -2.411) 6.519 6.719 ( 0.000 -0.890 1.896) 2.094 7.045 ( 0.000 6.137 1.264) 6.266 7.148 ( 0.000 3.260 4.235) 5.344 7.304 ( 0.000 10.832 2.121) 11.038 7.452 ( -0.000 -0.447 -1.301) 1.375 7.546 ( 0.000 4.390 2.579) 5.092 7.802 ( -0.000 -1.716 -3.323) 3.740 7.908 ( -0.000 0.256 -3.472) 3.482 8.346 ( -0.000 -5.957 -1.765) 6.213 8.440 ( -0.000 -2.805 -0.433) 2.839 8.456 ( -0.000 -0.145 0.063) 0.158 8.524 ( -0.000 -8.587 1.562) 8.728 8.848 ( -0.000 1.188 -1.910) 2.249 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.500 ( 0.000 12.590 14.725) 19.373 1.589 ( 0.000 14.001 11.859) 18.348 2.276 ( -0.000 -4.615 0.641) 4.660 2.451 ( -0.000 -7.774 -8.603) 11.595 2.617 ( 0.000 8.009 3.649) 8.801 2.706 ( 0.000 1.274 10.346) 10.424 2.811 ( 0.000 -0.859 1.361) 1.609 2.892 ( 0.000 0.747 0.803) 1.097 3.076 ( 0.000 4.159 4.777) 6.334 3.209 ( -0.000 0.680 -3.017) 3.093 3.311 ( 0.000 4.770 3.930) 6.181 3.466 ( -0.000 0.530 -4.655) 4.685 3.545 ( -0.000 -3.152 -4.913) 5.837 3.773 ( 0.000 5.275 -1.271) 5.426 4.108 ( -0.000 -6.721 -9.244) 11.429 4.127 ( -0.000 -8.024 -2.658) 8.453 4.412 ( 0.000 -0.222 1.702) 1.716 4.467 ( 0.000 0.745 1.440) 1.621 5.216 ( -0.000 -2.316 0.012) 2.316 5.297 ( -0.000 -2.861 -0.197) 2.867 5.495 ( -0.000 1.121 -3.118) 3.314 5.705 ( 0.000 -0.597 1.735) 1.835 5.825 ( -0.000 -1.240 1.041) 1.619 5.864 ( -0.000 -3.052 -0.053) 3.052 5.962 ( 0.000 0.081 4.079) 4.079 6.036 ( 0.000 0.088 1.519) 1.522 6.118 ( 0.000 6.044 4.977) 7.830 6.391 ( -0.000 -2.222 -0.005) 2.222 6.464 ( -0.000 -2.251 -3.848) 4.458 6.749 ( 0.000 0.958 1.291) 1.607 7.159 ( 0.000 5.224 2.625) 5.847 7.267 ( 0.000 4.161 4.356) 6.024 7.414 ( -0.000 -1.581 -1.247) 2.013 7.439 ( 0.000 2.317 0.470) 2.364 7.656 ( 0.000 3.830 3.552) 5.223 7.731 ( -0.000 0.382 -3.574) 3.594 7.871 ( -0.000 2.313 -3.468) 4.169 8.220 ( -0.000 -8.625 -0.172) 8.626 8.352 ( -0.000 -5.540 -1.476) 5.733 8.463 ( 0.000 1.094 -0.939) 1.442 8.474 ( -0.000 -0.556 0.496) 0.745 8.822 ( -0.000 -0.158 -2.164) 2.170 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.744 ( 0.000 0.000 0.000) 0.000 1.819 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.589 ( 0.000 0.000 0.000) 0.000 2.785 ( 0.000 0.000 0.000) 0.000 2.844 ( -0.000 -0.000 -0.000) 0.000 2.975 ( 0.000 0.000 0.000) 0.000 3.170 ( -0.000 0.000 -0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.416 ( 0.000 0.000 0.000) 0.000 3.695 ( -0.000 -0.000 -0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 3.834 ( -0.000 -0.000 -0.000) 0.000 4.039 ( 0.000 0.000 0.000) 0.000 4.424 ( 0.000 0.000 0.000) 0.000 4.481 ( 0.000 0.000 0.000) 0.000 5.195 ( 0.000 0.000 0.000) 0.000 5.278 ( 0.000 0.000 0.000) 0.000 5.480 ( 0.000 0.000 0.000) 0.000 5.722 ( 0.000 0.000 0.000) 0.000 5.816 ( 0.000 0.000 0.000) 0.000 5.837 ( 0.000 0.000 0.000) 0.000 6.003 ( 0.000 0.000 0.000) 0.000 6.040 ( 0.000 0.000 0.000) 0.000 6.227 ( -0.000 -0.000 -0.000) 0.000 6.343 ( 0.000 0.000 0.000) 0.000 6.429 ( 0.000 0.000 0.000) 0.000 6.767 ( 0.000 0.000 0.000) 0.000 7.234 ( 0.000 0.000 0.000) 0.000 7.381 ( -0.000 0.000 -0.000) 0.000 7.387 ( 0.000 0.000 0.000) 0.000 7.392 ( -0.000 -0.000 -0.000) 0.000 7.702 ( -0.000 -0.000 0.000) 0.000 7.728 ( 0.000 0.000 0.000) 0.000 7.880 ( 0.000 0.000 0.000) 0.000 8.135 ( 0.000 0.000 0.000) 0.000 8.293 ( 0.000 0.000 0.000) 0.000 8.459 ( 0.000 0.000 0.000) 0.000 8.484 ( 0.000 0.000 0.000) 0.000 8.800 ( 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 0.938 ( 9.739 9.739 20.851) 24.989 0.979 ( 11.492 11.492 19.720) 25.554 1.719 ( 14.833 14.833 37.528) 42.993 2.433 ( -2.361 -2.361 0.102) 3.340 2.688 ( -2.278 -2.278 -1.917) 3.749 2.733 ( 0.127 0.127 -0.464) 0.497 2.846 ( -1.091 -1.091 -3.097) 3.460 2.855 ( 0.397 0.397 4.077) 4.116 3.038 ( -3.562 -3.562 -2.178) 5.487 3.222 ( -0.624 -0.624 -0.032) 0.883 3.295 ( 2.757 2.757 -4.930) 6.286 3.460 ( 3.240 3.240 -6.503) 7.955 3.775 ( -1.951 -1.951 -7.132) 7.647 3.779 ( -1.670 -1.670 -10.236) 10.505 4.238 ( 1.102 1.102 5.858) 6.062 4.302 ( -3.915 -3.915 -3.137) 6.363 4.388 ( 0.944 0.944 -0.003) 1.335 4.389 ( 1.359 1.359 4.245) 4.660 5.274 ( -2.634 -2.634 3.763) 5.295 5.390 ( -2.268 -2.268 -2.754) 4.227 5.503 ( 1.337 1.337 -6.198) 6.480 5.746 ( -2.843 -2.843 3.373) 5.248 5.802 ( -0.031 -0.031 4.010) 4.010 5.886 ( -0.400 -0.400 3.782) 3.824 5.901 ( 1.973 1.973 5.044) 5.765 5.950 ( -1.738 -1.738 2.699) 3.651 5.980 ( 0.004 0.004 1.442) 1.442 6.427 ( 0.503 0.503 -3.805) 3.871 6.644 ( -4.230 -4.230 -0.521) 6.004 6.714 ( -1.982 -1.982 -1.197) 3.049 6.985 ( 3.636 3.636 2.716) 5.815 7.144 ( 2.796 2.796 3.166) 5.065 7.208 ( 7.336 7.336 4.544) 11.326 7.454 ( 0.760 0.760 -1.460) 1.813 7.513 ( 2.612 2.612 2.747) 4.603 7.814 ( -0.095 -0.095 -4.038) 4.041 7.908 ( 0.186 0.186 -3.706) 3.715 8.380 ( -0.923 -0.923 -4.123) 4.325 8.443 ( -0.797 -0.797 -1.009) 1.513 8.457 ( 0.113 0.113 -0.863) 0.878 8.688 ( -6.619 -6.619 1.273) 9.447 8.778 ( -1.774 -1.774 -0.448) 2.548 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.378 ( 6.895 10.450 18.432) 22.282 1.428 ( 5.731 12.719 15.800) 21.078 2.269 ( 1.017 4.766 5.005) 6.986 2.525 ( 3.059 0.955 10.711) 11.180 2.568 ( -1.784 -4.270 -1.332) 4.816 2.733 ( 1.536 -1.909 2.666) 3.621 2.804 ( -3.555 1.287 1.243) 3.980 2.886 ( 1.721 -2.346 -0.361) 2.932 2.983 ( -3.254 4.259 1.699) 5.623 3.234 ( 3.747 1.230 -2.845) 4.863 3.269 ( 0.317 2.215 -0.233) 2.250 3.454 ( 2.487 2.529 -2.686) 4.449 3.610 ( 1.615 -1.986 -7.889) 8.294 3.697 ( -1.264 3.047 -3.127) 4.545 4.159 ( -2.355 -3.878 -6.995) 8.338 4.251 ( 0.816 -5.681 -1.320) 5.889 4.398 ( -1.571 0.591 -0.134) 1.684 4.457 ( 0.652 0.771 2.563) 2.755 5.261 ( -0.883 -4.031 1.144) 4.282 5.319 ( -2.584 -2.445 -1.997) 4.079 5.455 ( -2.561 0.002 -1.564) 3.001 5.737 ( -1.833 -3.663 2.739) 4.927 5.839 ( -0.157 -2.892 2.144) 3.604 5.901 ( -2.255 -2.079 2.533) 3.978 5.944 ( -2.252 -0.212 1.912) 2.962 6.000 ( -2.307 0.696 2.836) 3.721 6.073 ( 2.109 2.222 6.337) 7.039 6.388 ( 0.572 1.432 -3.015) 3.387 6.548 ( 0.771 -5.955 -1.635) 6.223 6.690 ( -4.455 1.170 -1.022) 4.718 7.102 ( 3.030 5.316 3.852) 7.231 7.235 ( 2.551 3.149 3.246) 5.192 7.401 ( 6.376 7.563 3.907) 10.636 7.444 ( 1.182 0.412 -0.664) 1.417 7.605 ( 1.858 3.947 3.161) 5.388 7.737 ( 0.533 -0.061 -5.826) 5.850 7.859 ( 0.878 0.826 -3.759) 3.947 8.291 ( -0.975 -2.598 -4.134) 4.980 8.423 ( -0.306 -0.893 -0.640) 1.141 8.447 ( -0.420 -0.317 -0.251) 0.583 8.548 ( 0.394 -9.460 -0.712) 9.495 8.769 ( -5.427 1.063 -1.929) 5.857 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.732 ( 4.555 6.030 9.262) 11.954 1.777 ( 3.988 7.578 10.922) 13.879 2.278 ( -1.423 -4.550 0.938) 4.858 2.311 ( -1.182 -6.652 -8.588) 10.927 2.574 ( 1.405 1.189 -4.942) 5.274 2.758 ( -4.371 1.818 0.417) 4.752 2.823 ( -1.431 -2.846 -0.812) 3.288 2.980 ( -2.704 0.095 6.176) 6.743 3.146 ( 2.899 3.546 3.582) 5.815 3.207 ( 4.654 0.857 -2.035) 5.151 3.337 ( 1.631 5.522 -0.586) 5.788 3.451 ( 2.923 0.021 -2.533) 3.868 3.590 ( 3.843 7.766 9.610) 12.940 3.768 ( -1.603 4.280 2.716) 5.317 3.973 ( 1.648 -8.652 -9.368) 12.858 4.073 ( -0.985 -7.412 -3.551) 8.277 4.398 ( -3.205 1.437 -2.158) 4.122 4.483 ( 0.476 -0.554 0.975) 1.218 5.214 ( -0.326 -2.612 0.124) 2.636 5.268 ( -2.221 -1.107 -1.391) 2.845 5.451 ( -3.940 -0.797 1.551) 4.308 5.735 ( -2.993 -1.433 2.243) 4.005 5.791 ( -0.909 -4.655 0.133) 4.745 5.893 ( 1.187 -1.851 0.465) 2.247 5.985 ( -3.069 0.478 1.296) 3.366 6.015 ( -3.129 -0.995 0.222) 3.290 6.180 ( -0.698 2.155 3.425) 4.106 6.370 ( -0.833 -1.086 -1.468) 2.007 6.465 ( 4.237 -1.515 -0.556) 4.534 6.704 ( -5.931 1.654 -0.512) 6.179 7.225 ( 3.882 4.156 1.862) 5.984 7.328 ( 1.301 4.879 1.784) 5.355 7.424 ( 2.419 -1.762 -0.049) 2.993 7.477 ( 5.095 -1.345 -1.594) 5.505 7.680 ( 2.079 3.905 -1.975) 4.845 7.729 ( 1.513 3.328 1.727) 4.043 7.835 ( 1.849 4.100 -2.546) 5.168 8.198 ( -1.254 -4.630 -1.216) 4.949 8.335 ( 1.071 -5.874 -2.201) 6.363 8.454 ( -0.796 0.532 0.970) 1.363 8.478 ( -0.423 -1.141 0.440) 1.294 8.754 ( -4.952 1.008 -1.506) 5.273 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.707 ( 4.388 -9.607 -8.378) 13.481 1.812 ( 4.252 -11.487 -4.812) 13.160 2.194 ( -0.692 3.941 -1.340) 4.220 2.345 ( -0.719 5.213 7.337) 9.029 2.597 ( -1.518 4.890 0.846) 5.190 2.744 ( -3.666 -1.480 -2.559) 4.709 2.822 ( -0.608 1.307 1.237) 1.900 2.932 ( 0.428 -6.939 -5.136) 8.644 3.120 ( 1.475 -2.272 -5.600) 6.221 3.240 ( 3.527 1.520 2.738) 4.717 3.368 ( 0.309 0.352 -1.835) 1.893 3.476 ( 4.371 2.480 2.758) 5.733 3.590 ( 2.731 -8.371 -7.044) 11.276 3.841 ( -1.085 -4.892 2.860) 5.770 3.983 ( 3.224 10.900 10.329) 15.358 4.034 ( -2.590 2.988 3.618) 5.360 4.382 ( -2.683 2.537 -3.628) 5.176 4.476 ( 0.076 -1.009 -0.365) 1.076 5.201 ( -0.312 -0.403 0.780) 0.932 5.248 ( -2.061 1.322 -1.167) 2.712 5.471 ( -4.538 -1.246 3.104) 5.637 5.716 ( -4.519 -1.958 -1.377) 5.114 5.773 ( 0.018 -0.439 2.557) 2.595 5.870 ( 1.190 -0.351 -1.046) 1.622 5.954 ( -1.565 -0.579 -3.314) 3.710 6.014 ( -3.398 -0.705 -0.188) 3.476 6.187 ( -1.581 -4.089 -1.875) 4.768 6.354 ( 1.463 1.940 0.695) 2.527 6.472 ( 2.123 0.476 1.271) 2.520 6.709 ( -5.552 0.343 -1.249) 5.701 7.240 ( 3.403 -1.310 -2.443) 4.389 7.337 ( 1.545 -3.438 -4.104) 5.572 7.428 ( 3.203 1.233 1.707) 3.833 7.454 ( 4.454 2.425 0.654) 5.113 7.710 ( 1.494 -1.861 -2.272) 3.295 7.733 ( 2.281 2.610 0.315) 3.480 7.911 ( 1.627 1.696 1.982) 3.074 8.127 ( 0.286 0.162 -1.055) 1.105 8.294 ( -0.382 2.955 -0.637) 3.047 8.463 ( -1.576 -1.102 -0.355) 1.956 8.483 ( 0.507 -0.611 2.673) 2.789 8.769 ( -4.967 1.573 0.849) 5.279 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.342 ( 6.742 -16.157 -12.706) 21.632 1.452 ( 6.105 -17.959 -12.107) 22.503 2.250 ( -0.803 0.769 -2.104) 2.380 2.392 ( 5.111 -13.146 -16.551) 21.746 2.580 ( 1.390 1.233 4.951) 5.288 2.696 ( -0.098 3.090 0.171) 3.097 2.792 ( -3.101 1.273 -0.346) 3.369 2.885 ( -0.833 -0.262 1.689) 1.902 2.998 ( -2.824 -1.961 -2.159) 4.060 3.260 ( 1.067 -3.653 -2.395) 4.496 3.307 ( 5.670 1.424 2.839) 6.499 3.536 ( -1.548 2.132 4.607) 5.307 3.649 ( 2.376 5.162 5.120) 7.650 3.793 ( -1.173 -4.413 2.478) 5.195 4.135 ( -2.579 6.504 1.390) 7.133 4.224 ( 1.574 3.082 4.159) 5.410 4.380 ( -1.106 2.792 -1.693) 3.448 4.440 ( 0.371 -1.770 -1.762) 2.524 5.202 ( -1.029 0.849 -1.258) 1.834 5.292 ( -1.733 4.240 1.393) 4.788 5.505 ( -5.770 -0.301 3.201) 6.605 5.690 ( -2.073 -0.161 0.076) 2.080 5.790 ( -0.546 0.764 -0.941) 1.329 5.846 ( -1.368 0.090 -2.633) 2.968 5.923 ( 0.136 0.066 -0.284) 0.321 5.979 ( -3.109 -0.813 -1.668) 3.621 6.055 ( 1.723 -6.588 -4.043) 7.919 6.407 ( 0.719 2.339 1.321) 2.781 6.516 ( 0.190 2.412 2.066) 3.182 6.679 ( -3.502 0.690 -3.024) 4.679 7.145 ( 2.258 -5.799 -2.052) 6.553 7.239 ( 3.338 -3.543 -2.430) 5.440 7.435 ( 3.339 -0.998 -0.647) 3.544 7.490 ( 3.946 -2.694 1.959) 5.163 7.621 ( 1.793 -3.724 -2.732) 4.955 7.775 ( 0.161 1.250 1.416) 1.896 7.926 ( 0.857 -1.841 2.952) 3.583 8.204 ( 0.939 11.523 -3.050) 11.956 8.355 ( -0.737 5.925 -1.161) 6.083 8.444 ( -1.741 -0.891 0.224) 1.969 8.517 ( 1.668 -0.582 3.147) 3.609 8.805 ( -5.830 0.267 1.456) 6.015 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 0.908 ( 11.284 -18.528 -10.942) 24.297 0.980 ( 9.914 -20.498 -12.819) 26.130 1.640 ( 16.248 -33.701 -19.542) 42.209 2.380 ( -2.610 6.196 0.613) 6.751 2.667 ( -0.534 2.948 0.728) 3.083 2.742 ( 1.105 0.942 1.032) 1.781 2.798 ( 0.994 0.751 -2.301) 2.617 2.886 ( -5.318 -0.283 2.695) 5.968 2.998 ( -2.406 0.775 -1.778) 3.090 3.239 ( -0.258 0.845 2.383) 2.541 3.378 ( 5.904 0.700 3.548) 6.924 3.601 ( -2.585 -2.146 5.092) 6.101 3.766 ( -0.301 4.732 0.616) 4.782 3.862 ( -2.749 4.667 5.731) 7.886 4.210 ( 0.703 1.745 -1.317) 2.296 4.245 ( -1.400 -0.206 -0.560) 1.521 4.350 ( 0.990 -1.927 -4.017) 4.564 4.411 ( 1.215 -0.698 0.163) 1.411 5.198 ( -1.149 1.666 -1.646) 2.609 5.381 ( -3.280 3.768 1.684) 5.272 5.573 ( -4.635 4.329 2.703) 6.894 5.696 ( -2.853 -0.886 0.937) 3.131 5.773 ( 0.856 -0.654 -1.487) 1.836 5.825 ( -1.717 1.788 -1.957) 3.158 5.870 ( 1.682 -1.749 -4.187) 4.839 5.906 ( -0.058 -3.852 -2.691) 4.699 6.018 ( -0.052 0.194 5.263) 5.266 6.455 ( 0.273 1.640 1.221) 2.063 6.590 ( -2.867 3.683 1.175) 4.812 6.672 ( -1.416 3.605 -1.514) 4.158 7.033 ( 1.088 -6.293 -1.054) 6.472 7.159 ( 6.203 -3.466 -1.285) 7.221 7.339 ( 4.624 -11.779 1.869) 12.792 7.482 ( 2.204 -1.273 0.859) 2.686 7.536 ( 2.189 -3.567 -1.323) 4.389 7.817 ( -1.256 3.100 -0.651) 3.408 7.953 ( 0.413 -0.072 2.108) 2.149 8.319 ( 0.082 11.069 -4.873) 12.094 8.414 ( -0.999 4.480 -1.141) 4.730 8.447 ( -1.853 0.317 0.434) 1.929 8.558 ( 3.931 1.710 1.018) 4.406 8.805 ( -7.298 -2.342 0.418) 7.676 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 0.538 ( 18.061 -18.061 -0.000) 25.543 0.555 ( 18.801 -18.801 -0.000) 26.588 0.957 ( 32.051 -32.051 -0.000) 45.327 2.465 ( -3.890 3.890 0.000) 5.501 2.704 ( -1.841 1.841 0.000) 2.604 2.751 ( 0.358 -0.358 -0.000) 0.506 2.775 ( 1.015 -1.015 -0.000) 1.436 2.938 ( -1.975 1.975 0.000) 2.793 2.967 ( -0.103 0.103 0.000) 0.145 3.287 ( -1.558 1.558 0.000) 2.203 3.388 ( 3.011 -3.011 -0.000) 4.258 3.678 ( -3.363 3.363 0.000) 4.755 3.810 ( -3.174 3.174 0.000) 4.489 3.994 ( -4.219 4.219 0.000) 5.967 4.155 ( 5.204 -5.204 -0.000) 7.360 4.254 ( -2.489 2.489 0.000) 3.520 4.275 ( 2.689 -2.689 -0.000) 3.803 4.387 ( 1.756 -1.756 -0.000) 2.484 5.205 ( -1.128 1.128 0.000) 1.595 5.441 ( -2.956 2.956 0.000) 4.180 5.689 ( -1.529 1.529 0.000) 2.162 5.691 ( -4.220 4.220 0.000) 5.968 5.737 ( 1.829 -1.829 -0.000) 2.587 5.792 ( 1.955 -1.955 -0.000) 2.764 5.805 ( 0.721 -0.721 -0.000) 1.019 5.912 ( -2.947 2.947 0.000) 4.167 6.092 ( -0.867 0.867 0.000) 1.225 6.484 ( -0.713 0.713 0.000) 1.008 6.657 ( -4.556 4.556 0.000) 6.443 6.722 ( -2.914 2.914 0.000) 4.121 6.947 ( 3.142 -3.142 -0.000) 4.444 7.104 ( 4.163 -4.163 -0.000) 5.888 7.189 ( 9.191 -9.191 -0.000) 12.998 7.465 ( 1.740 -1.740 -0.000) 2.460 7.485 ( 2.104 -2.104 -0.000) 2.976 7.844 ( -1.931 1.931 0.000) 2.730 7.971 ( -0.122 0.122 0.000) 0.173 8.374 ( -3.683 3.683 0.000) 5.208 8.454 ( -1.521 1.521 0.000) 2.152 8.460 ( -1.230 1.230 0.000) 1.739 8.568 ( 2.062 -2.062 -0.000) 2.916 8.782 ( -1.691 1.691 0.000) 2.392 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.716 ( 6.640 6.640 9.836) 13.599 1.751 ( 7.708 7.708 16.748) 19.983 2.280 ( -1.467 -1.467 0.270) 2.092 2.380 ( -5.324 -5.324 -9.520) 12.138 2.632 ( -3.335 -3.335 -6.764) 8.245 2.646 ( 1.628 1.628 -0.262) 2.317 2.885 ( -3.939 -3.939 4.535) 7.183 2.899 ( -1.616 -1.616 -0.414) 2.323 3.154 ( 7.167 7.167 10.256) 14.419 3.253 ( 4.001 4.001 -1.592) 5.877 3.283 ( 3.707 3.707 -0.560) 5.272 3.466 ( 2.393 2.393 -2.259) 4.069 3.593 ( 5.088 5.088 3.330) 7.929 3.702 ( 0.601 0.601 4.755) 4.831 4.025 ( -2.504 -2.504 -5.637) 6.657 4.195 ( -3.215 -3.215 -5.720) 7.307 4.319 ( -2.779 -2.779 -4.433) 5.924 4.496 ( -0.091 -0.091 1.582) 1.587 5.243 ( -2.165 -2.165 -0.676) 3.135 5.252 ( -2.589 -2.589 -1.094) 3.821 5.420 ( -2.893 -2.893 2.224) 4.656 5.715 ( -4.527 -4.527 1.241) 6.521 5.866 ( -3.224 -3.224 1.333) 4.751 5.904 ( -0.776 -0.776 0.577) 1.241 5.923 ( -1.734 -1.734 3.163) 4.002 6.001 ( -1.718 -1.718 0.581) 2.498 6.166 ( -0.029 -0.029 3.973) 3.973 6.365 ( 1.444 1.444 -1.787) 2.714 6.554 ( -1.076 -1.076 1.289) 1.994 6.599 ( -1.700 -1.700 -3.041) 3.876 7.228 ( 5.281 5.281 4.139) 8.539 7.295 ( 3.189 3.189 -0.734) 4.569 7.464 ( 1.195 1.195 1.423) 2.209 7.532 ( 3.595 3.595 -1.916) 5.434 7.678 ( 2.711 2.711 2.004) 4.326 7.686 ( 5.005 5.005 -2.827) 7.621 7.830 ( 1.777 1.777 -2.611) 3.624 8.211 ( -2.106 -2.106 -3.006) 4.232 8.417 ( -3.285 -3.285 -1.803) 4.983 8.430 ( 0.121 0.121 1.430) 1.440 8.511 ( -1.422 -1.422 -1.000) 2.245 8.677 ( -3.260 -3.260 -1.109) 4.742 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.852 ( 4.395 -0.419 0.017) 4.415 2.015 ( 6.508 -3.322 6.260) 9.622 2.171 ( -1.009 -2.876 -6.388) 7.078 2.273 ( -2.954 1.882 2.932) 4.568 2.501 ( -3.434 1.129 -5.144) 6.287 2.679 ( -1.899 2.214 -1.056) 3.102 2.837 ( 0.900 -3.384 2.523) 4.315 2.926 ( -6.602 -0.381 1.668) 6.820 3.215 ( 5.452 -0.834 -5.987) 8.140 3.276 ( 6.169 3.202 0.685) 6.984 3.332 ( 0.788 4.539 -3.278) 5.654 3.491 ( 4.716 4.467 0.262) 6.502 3.766 ( 1.192 -5.071 2.690) 5.862 3.870 ( 4.708 6.739 5.409) 9.841 3.941 ( 2.506 -1.877 6.306) 7.040 4.005 ( -0.897 -5.217 -3.087) 6.128 4.249 ( -8.347 3.510 -6.064) 10.898 4.495 ( -0.376 -1.384 -0.053) 1.435 5.205 ( -1.805 -1.513 -0.089) 2.357 5.213 ( -2.372 -1.519 -0.369) 2.841 5.430 ( -3.618 -1.896 3.387) 5.306 5.653 ( -6.681 -3.675 -0.991) 7.689 5.826 ( 0.043 -3.812 1.529) 4.108 5.875 ( -2.557 -1.308 -1.479) 3.231 5.942 ( -1.805 -1.518 -0.278) 2.374 5.974 ( -3.246 -1.144 -0.142) 3.444 6.211 ( 0.618 -0.673 2.749) 2.897 6.367 ( 1.000 -0.002 0.469) 1.105 6.508 ( 1.995 -1.606 -1.358) 2.899 6.604 ( -5.657 1.592 -0.089) 5.878 7.292 ( 5.138 1.878 -2.687) 6.095 7.363 ( 2.653 5.845 -0.985) 6.494 7.457 ( 3.791 -1.765 -1.976) 4.625 7.514 ( 1.515 0.542 0.683) 1.748 7.723 ( 4.560 3.647 -0.447) 5.856 7.761 ( 4.753 2.706 -1.875) 5.781 7.863 ( 2.494 6.039 0.732) 6.575 8.163 ( -2.821 -2.450 0.835) 3.829 8.291 ( -0.565 -4.473 -4.646) 6.473 8.455 ( -0.853 -0.355 0.648) 1.128 8.509 ( 1.092 -1.622 3.092) 3.658 8.653 ( -6.675 1.084 0.289) 6.768 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.668 ( 7.788 -12.747 -8.042) 16.965 1.810 ( 8.173 -15.656 -7.442) 19.165 2.144 ( -3.204 5.218 -1.985) 6.437 2.452 ( -0.041 5.504 6.092) 8.210 2.521 ( -7.394 6.681 -1.653) 10.102 2.665 ( -2.009 -3.266 0.119) 3.836 2.857 ( 2.795 -0.601 -0.066) 2.860 2.920 ( 1.220 -3.347 2.959) 4.631 3.045 ( 3.468 -6.804 -8.810) 11.659 3.295 ( -1.858 0.481 -3.976) 4.415 3.361 ( 5.885 3.213 1.594) 6.891 3.548 ( 3.275 -4.046 -1.551) 5.431 3.619 ( 5.633 3.013 1.233) 6.506 3.874 ( -0.478 -6.767 2.775) 7.330 4.004 ( -3.502 4.654 2.545) 6.356 4.199 ( 2.342 4.529 6.668) 8.394 4.248 ( -5.903 7.929 -3.104) 10.360 4.463 ( -0.803 -1.614 -1.094) 2.109 5.178 ( -2.110 -0.673 -1.071) 2.460 5.220 ( -2.542 1.171 1.294) 3.083 5.444 ( -3.963 -2.275 2.259) 5.097 5.613 ( -6.477 0.256 -0.081) 6.483 5.786 ( -1.768 -2.167 -1.252) 3.064 5.836 ( -1.844 -0.786 -1.900) 2.763 5.918 ( -0.590 -0.372 0.405) 0.806 5.947 ( -2.955 -1.088 -1.449) 3.467 6.189 ( 3.857 -5.850 0.747) 7.047 6.394 ( 0.976 1.277 1.696) 2.337 6.493 ( -0.128 1.048 -0.334) 1.107 6.606 ( -4.507 1.069 -2.020) 5.053 7.258 ( 4.414 -1.448 -2.891) 5.471 7.321 ( 2.569 -2.882 -2.110) 4.400 7.491 ( 4.574 4.524 -1.453) 6.595 7.531 ( 1.796 0.427 1.584) 2.433 7.714 ( 4.858 -2.690 -1.682) 5.803 7.782 ( 3.336 1.964 0.501) 3.903 7.966 ( 1.438 2.411 1.933) 3.408 8.116 ( 0.133 -1.233 -1.127) 1.676 8.248 ( -1.536 5.650 -2.830) 6.503 8.431 ( -2.687 -1.518 -0.900) 3.215 8.548 ( 1.418 -0.580 3.798) 4.095 8.695 ( -6.723 1.359 1.695) 7.066 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.340 ( 12.115 -16.156 -6.520) 21.220 1.433 ( 12.275 -18.532 -8.254) 23.712 2.217 ( -3.023 4.678 -0.214) 5.574 2.337 ( 14.406 -20.367 -8.568) 26.377 2.605 ( -6.593 5.984 -1.770) 9.078 2.661 ( -2.848 3.881 3.767) 6.112 2.788 ( 2.635 -2.792 -0.051) 3.839 2.871 ( 0.110 -2.759 -1.946) 3.378 2.979 ( 0.166 -0.309 2.058) 2.088 3.242 ( -0.623 -0.080 -1.134) 1.297 3.440 ( 5.813 3.708 1.968) 7.171 3.540 ( -2.821 0.453 1.659) 3.304 3.730 ( -0.512 5.849 2.190) 6.267 3.811 ( 0.583 -4.768 1.299) 4.976 4.107 ( -3.094 4.527 1.340) 5.645 4.259 ( -1.976 2.997 -0.321) 3.604 4.339 ( -0.562 1.702 -0.635) 1.902 4.432 ( 0.259 -0.195 -0.441) 0.547 5.160 ( -1.740 0.471 -1.001) 2.062 5.271 ( -4.100 3.203 0.905) 5.281 5.453 ( -3.854 1.690 0.959) 4.316 5.639 ( -5.167 0.404 1.275) 5.337 5.749 ( -2.330 1.241 -1.638) 3.106 5.800 ( -0.579 -0.656 -1.365) 1.621 5.879 ( -0.798 -1.055 -3.057) 3.331 5.955 ( -1.559 0.338 0.823) 1.795 6.099 ( 6.055 -6.892 1.459) 9.290 6.435 ( 0.507 1.523 0.978) 1.880 6.514 ( -2.459 1.439 0.197) 2.856 6.600 ( -2.228 2.740 -1.809) 3.968 7.165 ( 4.415 -5.619 -1.610) 7.325 7.271 ( 2.642 -2.620 -0.127) 3.723 7.514 ( 6.791 0.087 0.643) 6.821 7.556 ( 0.592 -0.431 0.683) 1.001 7.643 ( 4.205 -6.298 0.148) 7.574 7.771 ( 1.064 -0.670 -1.841) 2.230 7.977 ( 1.138 -1.868 1.967) 2.942 8.170 ( 0.104 9.185 -2.621) 9.552 8.313 ( -1.603 6.702 -1.288) 7.011 8.405 ( -4.257 -0.448 -0.582) 4.320 8.594 ( 2.829 0.752 2.186) 3.653 8.719 ( -6.952 -0.958 0.949) 7.082 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.044 ( 16.469 -16.469 -0.000) 23.290 1.089 ( 17.673 -17.673 -0.000) 24.993 1.847 ( 28.277 -28.277 -0.000) 39.990 2.321 ( -5.734 5.734 0.000) 8.108 2.650 ( -2.181 2.181 0.000) 3.085 2.767 ( 0.667 -0.667 -0.000) 0.944 2.791 ( -7.481 7.481 0.000) 10.580 2.816 ( 1.961 -1.961 -0.000) 2.773 2.976 ( 0.855 -0.855 -0.000) 1.209 3.253 ( -0.768 0.768 0.000) 1.086 3.486 ( 3.323 -3.323 -0.000) 4.699 3.567 ( -4.575 4.575 0.000) 6.471 3.776 ( 1.489 -1.489 -0.000) 2.105 3.843 ( -5.788 5.788 0.000) 8.185 4.168 ( -3.133 3.133 0.000) 4.431 4.274 ( 2.387 -2.387 -0.000) 3.376 4.320 ( -0.335 0.335 0.000) 0.474 4.428 ( 0.774 -0.774 -0.000) 1.094 5.166 ( -1.354 1.354 0.000) 1.915 5.332 ( -4.197 4.197 0.000) 5.936 5.524 ( -5.445 5.445 0.000) 7.700 5.647 ( -1.268 1.268 0.000) 1.793 5.779 ( 0.730 -0.730 -0.000) 1.032 5.781 ( -3.167 3.167 0.000) 4.478 5.845 ( -0.241 0.241 0.000) 0.341 5.918 ( 4.428 -4.428 -0.000) 6.261 6.069 ( 0.686 -0.686 -0.000) 0.971 6.461 ( -0.757 0.757 0.000) 1.071 6.545 ( -3.013 3.013 0.000) 4.260 6.633 ( -2.902 2.902 0.000) 4.104 7.070 ( 5.073 -5.073 -0.000) 7.175 7.229 ( 3.501 -3.501 -0.000) 4.951 7.468 ( 8.847 -8.847 -0.000) 12.511 7.541 ( 4.402 -4.402 -0.000) 6.225 7.552 ( 1.380 -1.380 -0.000) 1.951 7.769 ( -2.578 2.578 0.000) 3.646 7.977 ( 0.650 -0.650 -0.000) 0.920 8.253 ( -4.506 4.506 0.000) 6.373 8.386 ( -3.068 3.068 0.000) 4.339 8.407 ( -2.406 2.406 0.000) 3.403 8.619 ( 1.316 -1.316 -0.000) 1.861 8.718 ( -2.438 2.438 0.000) 3.447 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.883 ( 0.714 0.714 -2.448) 2.648 1.968 ( -2.922 -2.922 -6.709) 7.880 2.180 ( -1.882 -1.882 -3.582) 4.462 2.223 ( -1.443 -1.443 -3.034) 3.656 2.462 ( 3.300 3.300 5.885) 7.511 2.668 ( -1.701 -1.701 1.694) 2.942 2.882 ( 0.247 0.247 2.393) 2.419 2.928 ( -0.401 -0.401 4.821) 4.854 3.158 ( 1.419 1.419 -7.547) 7.809 3.251 ( -0.668 -0.668 -6.432) 6.501 3.389 ( 5.289 5.289 1.540) 7.636 3.559 ( 4.110 4.110 -1.155) 5.926 3.806 ( -2.400 -2.400 0.883) 3.508 3.902 ( 2.091 2.091 -2.201) 3.687 3.958 ( -0.570 -0.570 -0.088) 0.810 4.037 ( -5.434 -5.434 -2.476) 8.074 4.189 ( 5.386 5.386 9.258) 11.989 4.467 ( -1.666 -1.666 -1.428) 2.755 5.171 ( -1.740 -1.740 -0.058) 2.462 5.185 ( -1.965 -1.965 0.223) 2.787 5.446 ( -1.533 -1.533 3.393) 4.026 5.547 ( -4.636 -4.636 -1.055) 6.641 5.802 ( -1.991 -1.991 -2.440) 3.725 5.812 ( -2.528 -2.528 -0.638) 3.632 5.922 ( -1.532 -1.532 -0.082) 2.169 5.928 ( -1.162 -1.162 -0.810) 1.832 6.289 ( 1.260 1.260 4.184) 4.547 6.382 ( -0.993 -0.993 1.343) 1.943 6.486 ( 0.282 0.282 -1.786) 1.830 6.550 ( -1.310 -1.310 -1.473) 2.367 7.308 ( 3.424 3.424 -3.023) 5.708 7.365 ( 1.647 1.647 -2.701) 3.567 7.485 ( 2.404 2.404 -1.103) 3.574 7.528 ( 0.115 0.115 -0.683) 0.703 7.784 ( 4.190 4.190 1.239) 6.054 7.829 ( 4.618 4.618 -1.357) 6.671 7.906 ( 2.791 2.791 1.581) 4.252 8.141 ( -3.213 -3.213 1.184) 4.695 8.212 ( -0.024 -0.024 -3.934) 3.934 8.412 ( -3.015 -3.015 -3.045) 5.240 8.576 ( -0.051 -0.051 3.937) 3.938 8.612 ( -1.397 -1.397 2.861) 3.477 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.712 ( 10.138 -11.965 -3.994) 16.183 1.846 ( 8.564 -12.282 -4.795) 15.722 2.047 ( -4.085 4.280 -2.543) 6.440 2.292 ( -13.552 10.918 -2.821) 17.630 2.601 ( 3.458 0.646 5.467) 6.501 2.666 ( -1.365 -2.832 2.217) 3.847 2.925 ( 3.931 -0.804 1.311) 4.221 2.978 ( 3.115 -1.907 -0.216) 3.658 3.012 ( 4.514 -6.651 -2.398) 8.389 3.176 ( -4.529 3.060 -4.984) 7.397 3.464 ( 4.607 1.843 0.517) 4.989 3.556 ( -0.627 -0.236 -0.363) 0.762 3.709 ( 7.688 -3.001 -2.323) 8.574 3.903 ( 0.177 -3.481 1.244) 3.701 4.002 ( -3.278 4.923 2.760) 6.527 4.055 ( -9.468 6.583 -1.070) 11.581 4.341 ( 2.974 2.195 3.129) 4.843 4.422 ( -1.787 -0.661 -1.370) 2.347 5.142 ( -1.020 -1.281 -0.440) 1.696 5.181 ( -3.728 1.010 0.101) 3.863 5.440 ( 0.250 -3.249 1.075) 3.431 5.535 ( -5.494 2.292 1.038) 6.043 5.740 ( -0.541 -2.341 -1.208) 2.689 5.780 ( -2.442 0.105 -1.186) 2.717 5.890 ( -0.051 -1.408 -1.429) 2.007 5.918 ( -1.735 0.658 0.147) 1.861 6.295 ( 6.104 -6.109 2.175) 8.905 6.418 ( -1.363 1.537 1.851) 2.765 6.477 ( -0.154 0.786 -0.973) 1.260 6.521 ( -3.088 1.906 -2.123) 4.204 7.296 ( 4.927 -1.790 -1.122) 5.361 7.337 ( 1.464 -2.151 -0.318) 2.622 7.504 ( 0.468 4.397 -1.736) 4.751 7.525 ( -1.666 2.087 -1.333) 2.985 7.807 ( 6.976 -4.513 0.597) 8.330 7.864 ( 5.926 0.894 1.428) 6.160 8.005 ( 0.439 3.941 2.026) 4.453 8.087 ( -2.378 -2.502 -0.499) 3.488 8.203 ( 0.952 4.666 -2.147) 5.224 8.327 ( -7.200 -0.951 -3.181) 7.929 8.617 ( 1.329 -0.103 2.378) 2.727 8.651 ( -2.970 0.104 1.893) 3.524 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.488 ( 13.758 -13.758 -0.000) 19.456 1.580 ( 15.771 -15.771 -0.000) 22.304 2.132 ( -7.130 7.130 0.000) 10.083 2.441 ( -11.734 11.734 0.000) 16.594 2.533 ( 15.335 -15.335 -0.000) 21.687 2.674 ( -0.503 0.503 0.000) 0.711 2.808 ( 4.042 -4.042 -0.000) 5.717 2.904 ( 4.281 -4.281 -0.000) 6.054 3.017 ( 1.560 -1.560 -0.000) 2.206 3.195 ( -3.985 3.985 0.000) 5.636 3.472 ( -0.786 0.786 0.000) 1.111 3.573 ( 2.366 -2.366 -0.000) 3.346 3.684 ( -3.753 3.753 0.000) 5.308 3.863 ( 3.659 -3.659 -0.000) 5.174 4.082 ( -2.725 2.725 0.000) 3.854 4.164 ( -8.632 8.632 0.000) 12.207 4.351 ( 1.511 -1.511 -0.000) 2.137 4.426 ( -0.886 0.886 0.000) 1.253 5.134 ( -0.711 0.711 0.000) 1.005 5.215 ( -3.540 3.540 0.000) 5.007 5.428 ( -0.681 0.681 0.000) 0.963 5.589 ( -3.408 3.408 0.000) 4.820 5.712 ( -0.331 0.331 0.000) 0.468 5.779 ( -0.782 0.782 0.000) 1.106 5.858 ( 0.875 -0.875 -0.000) 1.238 5.938 ( -1.458 1.458 0.000) 2.062 6.212 ( 7.073 -7.073 -0.000) 10.003 6.444 ( -0.420 0.420 0.000) 0.594 6.483 ( -1.267 1.267 0.000) 1.792 6.548 ( -3.163 3.163 0.000) 4.473 7.227 ( 5.354 -5.354 -0.000) 7.572 7.304 ( 2.104 -2.104 -0.000) 2.976 7.541 ( -1.910 1.910 0.000) 2.700 7.564 ( -2.765 2.765 0.000) 3.910 7.720 ( 7.032 -7.032 -0.000) 9.945 7.821 ( 6.478 -6.478 -0.000) 9.161 8.014 ( 1.894 -1.894 -0.000) 2.679 8.120 ( -4.344 4.344 0.000) 6.144 8.279 ( -4.075 4.075 0.000) 5.763 8.311 ( -4.274 4.274 0.000) 6.044 8.643 ( 0.361 -0.361 -0.000) 0.510 8.660 ( -1.216 1.216 0.000) 1.720 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.825 ( 7.611 -7.611 -0.000) 10.763 1.825 ( -7.611 7.611 0.000) 10.763 2.073 ( 11.518 -11.518 -0.000) 16.288 2.073 ( -11.518 11.518 0.000) 16.288 2.674 ( 0.100 -0.100 -0.000) 0.141 2.674 ( -0.100 0.100 0.000) 0.141 3.002 ( 4.505 -4.505 -0.000) 6.371 3.002 ( -4.505 4.505 0.000) 6.371 3.053 ( 4.689 -4.689 -0.000) 6.631 3.053 ( -4.689 4.689 0.000) 6.631 3.516 ( 3.213 -3.213 -0.000) 4.544 3.516 ( -3.213 3.213 0.000) 4.544 3.819 ( 9.785 -9.785 -0.000) 13.838 3.819 ( -9.785 9.785 0.000) 13.838 4.003 ( 2.368 -2.368 -0.000) 3.349 4.003 ( -2.368 2.368 0.000) 3.349 4.390 ( 1.313 -1.313 -0.000) 1.857 4.390 ( -1.313 1.313 0.000) 1.857 5.140 ( 1.376 -1.376 -0.000) 1.946 5.140 ( -1.376 1.376 0.000) 1.946 5.477 ( 3.459 -3.459 -0.000) 4.892 5.477 ( -3.459 3.459 0.000) 4.892 5.741 ( 1.567 -1.567 -0.000) 2.216 5.741 ( -1.567 1.567 0.000) 2.216 5.893 ( 1.430 -1.430 -0.000) 2.022 5.893 ( -1.430 1.430 0.000) 2.022 6.396 ( 4.587 -4.587 -0.000) 6.487 6.396 ( -4.587 4.587 0.000) 6.487 6.469 ( 0.700 -0.700 -0.000) 0.990 6.469 ( -0.700 0.700 0.000) 0.990 7.343 ( 1.062 -1.062 -0.000) 1.502 7.343 ( -1.062 1.062 0.000) 1.502 7.487 ( 0.224 -0.224 -0.000) 0.317 7.487 ( -0.224 0.224 0.000) 0.317 7.900 ( 3.881 -3.881 -0.000) 5.488 7.900 ( -3.881 3.881 0.000) 5.488 8.061 ( 0.093 -0.093 -0.000) 0.131 8.061 ( -0.093 0.093 0.000) 0.131 8.199 ( 0.891 -0.891 -0.000) 1.260 8.199 ( -0.891 0.891 0.000) 1.260 8.646 ( 0.025 -0.025 -0.000) 0.035 8.646 ( -0.025 0.025 0.000) 0.035 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.277 ( 12.594 12.594 14.097) 22.714 1.358 ( 13.698 13.698 13.370) 23.538 2.198 ( 11.574 11.574 13.620) 21.294 2.369 ( 1.757 1.757 9.663) 9.978 2.617 ( -2.532 -2.532 -5.163) 6.283 2.736 ( -6.266 -6.266 -0.915) 8.909 2.750 ( 1.831 1.831 0.004) 2.590 2.883 ( 1.552 1.552 3.973) 4.540 2.952 ( -1.931 -1.931 -3.080) 4.116 3.240 ( 1.727 1.727 1.547) 2.891 3.379 ( 2.682 2.682 -5.646) 6.802 3.528 ( 0.472 0.472 -2.423) 2.513 3.726 ( -0.243 -0.243 -3.330) 3.348 3.730 ( -1.195 -1.195 -6.465) 6.682 4.163 ( -5.347 -5.347 -2.128) 7.855 4.266 ( 0.622 0.622 0.372) 0.955 4.407 ( -0.957 -0.957 3.555) 3.804 4.413 ( 0.503 0.503 -1.747) 1.886 5.205 ( -2.066 -2.066 2.388) 3.773 5.302 ( -3.505 -3.505 -1.864) 5.296 5.462 ( -3.116 -3.116 -3.646) 5.720 5.662 ( -2.918 -2.918 1.511) 4.394 5.814 ( -3.225 -3.225 2.061) 5.005 5.819 ( 0.821 0.821 2.591) 2.839 5.927 ( -0.483 -0.483 3.852) 3.912 5.929 ( -0.177 -0.177 -2.453) 2.465 6.030 ( 3.688 3.688 4.039) 6.596 6.431 ( -0.275 -0.275 -1.995) 2.032 6.543 ( -2.534 -2.534 -0.098) 3.586 6.650 ( -2.281 -2.281 0.042) 3.227 7.114 ( 5.341 5.341 2.921) 8.098 7.245 ( 3.288 3.288 1.853) 5.006 7.457 ( 8.214 8.214 2.707) 11.928 7.487 ( 2.089 2.089 -2.176) 3.669 7.607 ( 3.324 3.324 2.425) 5.290 7.788 ( -1.282 -1.282 -1.772) 2.535 7.923 ( 0.860 0.860 -3.086) 3.317 8.301 ( -4.595 -4.595 -0.911) 6.562 8.414 ( -1.142 -1.142 0.216) 1.630 8.416 ( -3.231 -3.231 1.638) 4.855 8.575 ( -0.642 -0.642 -2.388) 2.555 8.705 ( -3.107 -3.107 -0.799) 4.467 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.656 ( 8.910 10.444 13.489) 19.246 1.722 ( 8.474 12.376 8.791) 17.386 2.235 ( -2.407 -3.850 0.855) 4.620 2.431 ( -1.382 -6.435 -8.966) 11.122 2.624 ( -0.980 -2.168 1.566) 2.848 2.663 ( -4.449 -0.289 2.574) 5.148 2.811 ( -1.299 1.280 -1.630) 2.446 2.879 ( -1.058 -0.542 0.497) 1.289 3.092 ( 6.905 8.523 12.710) 16.789 3.307 ( 3.748 1.507 -0.025) 4.040 3.357 ( 4.060 4.964 0.463) 6.429 3.506 ( 1.634 0.441 -0.729) 1.843 3.630 ( 4.617 -1.394 -2.747) 5.550 3.735 ( -1.372 6.084 -1.927) 6.527 4.037 ( -4.802 -4.951 -3.533) 7.750 4.189 ( 4.248 -7.404 -6.276) 10.595 4.379 ( -2.646 -0.602 -0.672) 2.795 4.437 ( -3.405 -0.772 1.793) 3.925 5.201 ( -1.439 -1.936 0.829) 2.550 5.234 ( -3.524 -2.413 -0.859) 4.357 5.399 ( -3.239 -0.179 -1.688) 3.657 5.642 ( -5.343 -2.494 1.232) 6.024 5.794 ( -0.179 -2.279 0.655) 2.378 5.868 ( -1.229 -0.554 2.430) 2.779 5.909 ( -2.189 1.113 0.298) 2.474 5.964 ( -2.433 -0.573 1.580) 2.957 6.135 ( 1.718 3.112 2.678) 4.450 6.393 ( 0.334 -1.259 -1.681) 2.127 6.512 ( 1.073 -1.417 0.303) 1.803 6.625 ( -5.008 -0.305 -0.789) 5.079 7.250 ( 5.355 5.577 3.800) 8.615 7.324 ( 2.773 2.819 3.011) 4.970 7.481 ( 3.781 1.103 -1.567) 4.239 7.563 ( 4.313 -0.864 0.416) 4.418 7.698 ( 3.075 4.013 2.505) 5.643 7.768 ( 2.877 2.797 -0.552) 4.050 7.898 ( 1.247 2.522 -2.770) 3.949 8.196 ( -2.837 -6.251 -1.561) 7.041 8.359 ( -0.733 -6.078 0.206) 6.125 8.423 ( -1.057 0.948 0.917) 1.690 8.502 ( 1.851 -1.625 -2.599) 3.581 8.676 ( -8.048 0.052 -1.575) 8.201 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.876 ( 7.452 0.000 0.000) 7.452 1.911 ( 5.694 0.000 0.000) 5.694 2.230 ( -2.706 0.000 0.000) 2.706 2.234 ( 1.287 -0.000 -0.000) 1.287 2.576 ( -2.500 0.000 0.000) 2.500 2.728 ( -2.951 0.000 0.000) 2.951 2.748 ( -2.659 -0.000 -0.000) 2.659 2.901 ( -7.545 0.000 0.000) 7.545 3.266 ( 9.026 -0.000 -0.000) 9.026 3.286 ( 5.458 0.000 0.000) 5.458 3.430 ( 3.350 0.000 0.000) 3.350 3.491 ( 2.099 0.000 0.000) 2.099 3.702 ( -0.319 0.000 0.000) 0.319 3.863 ( 2.038 -0.000 0.000) 2.038 3.892 ( 6.164 0.000 0.000) 6.164 3.987 ( -0.471 0.000 0.000) 0.471 4.373 ( -4.007 0.000 0.000) 4.007 4.443 ( -3.977 0.000 0.000) 3.977 5.185 ( -1.209 0.000 0.000) 1.209 5.214 ( -3.559 0.000 0.000) 3.559 5.390 ( -2.808 0.000 0.000) 2.808 5.632 ( -7.262 0.000 0.000) 7.262 5.776 ( 1.769 0.000 0.000) 1.769 5.877 ( -1.684 0.000 0.000) 1.684 5.941 ( -4.014 0.000 0.000) 4.014 5.959 ( -2.312 0.000 0.000) 2.312 6.184 ( 0.366 0.000 -0.000) 0.366 6.361 ( 0.441 0.000 0.000) 0.441 6.509 ( 2.622 0.000 0.000) 2.622 6.616 ( -6.524 0.000 0.000) 6.524 7.326 ( 5.066 0.000 0.000) 5.066 7.421 ( 3.120 0.000 -0.000) 3.120 7.450 ( 3.466 0.000 0.000) 3.466 7.516 ( 3.510 -0.000 0.000) 3.510 7.767 ( 4.087 -0.000 -0.000) 4.087 7.779 ( 3.687 0.000 0.000) 3.687 7.927 ( 2.258 0.000 0.000) 2.258 8.117 ( -2.518 0.000 0.000) 2.518 8.300 ( 0.296 0.000 0.000) 0.296 8.451 ( -0.359 0.000 0.000) 0.359 8.465 ( 0.308 0.000 0.000) 0.308 8.661 ( -8.514 0.000 0.000) 8.514 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 0.717 ( 24.370 0.000 -0.000) 24.370 0.785 ( 25.760 0.000 -0.000) 25.760 1.351 ( 43.686 0.000 -0.000) 43.686 2.408 ( -7.227 -0.000 0.000) 7.227 2.681 ( -3.520 -0.000 0.000) 3.520 2.731 ( -1.752 -0.000 0.000) 1.752 2.768 ( 1.678 0.000 -0.000) 1.678 2.969 ( 0.465 0.000 -0.000) 0.465 2.987 ( 1.316 0.000 -0.000) 1.316 3.264 ( -2.954 -0.000 0.000) 2.954 3.358 ( -1.469 -0.000 0.000) 1.469 3.695 ( 1.894 0.000 -0.000) 1.894 3.744 ( -7.444 -0.000 0.000) 7.444 3.931 ( -7.126 -0.000 0.000) 7.126 4.196 ( -0.056 -0.000 0.000) 0.056 4.257 ( 0.843 0.000 -0.000) 0.843 4.290 ( 4.436 0.000 -0.000) 4.436 4.399 ( 1.054 0.000 -0.000) 1.054 5.194 ( -1.098 -0.000 0.000) 1.098 5.422 ( -5.104 -0.000 0.000) 5.104 5.643 ( -3.175 -0.000 0.000) 3.175 5.717 ( -1.581 -0.000 0.000) 1.581 5.770 ( 4.784 0.000 -0.000) 4.784 5.806 ( 0.950 0.000 -0.000) 0.950 5.847 ( -3.535 -0.000 0.000) 3.535 5.878 ( 5.380 0.000 -0.000) 5.380 6.078 ( -1.893 -0.000 0.000) 1.893 6.461 ( -2.196 -0.000 0.000) 2.196 6.648 ( -3.548 -0.000 0.000) 3.548 6.648 ( -5.785 -0.000 0.000) 5.785 7.049 ( 8.662 0.000 -0.000) 8.662 7.058 ( 2.737 0.000 -0.000) 2.737 7.358 ( 14.868 0.000 -0.000) 14.868 7.451 ( -0.854 -0.000 0.000) 0.854 7.512 ( 3.468 0.000 -0.000) 3.468 7.812 ( -4.175 -0.000 0.000) 4.175 7.967 ( -0.364 -0.000 0.000) 0.364 8.229 ( -11.679 -0.000 0.000) 11.679 8.418 ( -4.039 -0.000 0.000) 4.039 8.465 ( -0.290 -0.000 0.000) 0.290 8.536 ( 1.522 0.000 -0.000) 1.522 8.872 ( 1.463 0.000 -0.000) 1.463 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.916 ( 6.531 6.531 1.686) 9.389 1.960 ( 5.615 5.615 11.050) 13.608 2.215 ( -2.033 -2.033 1.070) 3.068 2.268 ( -2.211 -2.211 -8.110) 8.692 2.545 ( -2.082 -2.082 -5.082) 5.874 2.696 ( 0.954 0.954 1.616) 2.105 2.743 ( -5.046 -5.046 0.999) 7.206 2.823 ( -2.921 -2.921 0.501) 4.161 3.328 ( 4.453 4.453 4.428) 7.698 3.388 ( 4.596 4.596 -5.343) 8.413 3.398 ( 3.747 3.747 -1.467) 5.499 3.514 ( -0.117 -0.117 2.921) 2.925 3.703 ( 0.262 0.262 0.931) 1.002 3.798 ( 6.119 6.119 9.602) 12.926 3.947 ( -0.069 -0.069 -0.219) 0.240 4.143 ( -0.084 -0.084 -7.778) 7.779 4.246 ( -2.225 -2.225 -7.625) 8.249 4.425 ( -5.289 -5.289 4.246) 8.600 5.179 ( -2.105 -2.105 -0.277) 2.990 5.181 ( -1.966 -1.966 -0.092) 2.782 5.373 ( 0.203 0.203 0.862) 0.908 5.571 ( -5.138 -5.138 -0.039) 7.266 5.804 ( -0.905 -0.905 1.115) 1.697 5.854 ( -1.684 -1.684 -0.507) 2.434 5.903 ( -0.565 -0.565 1.156) 1.405 5.943 ( -1.897 -1.897 0.013) 2.683 6.192 ( 2.180 2.180 1.919) 3.632 6.366 ( -1.561 -1.561 -0.827) 2.358 6.538 ( -0.187 -0.187 1.446) 1.470 6.551 ( -1.215 -1.215 -2.041) 2.668 7.389 ( 5.094 5.094 3.294) 7.922 7.391 ( 3.023 3.023 -0.052) 4.276 7.510 ( 1.515 1.515 0.143) 2.147 7.546 ( -1.406 -1.406 -3.965) 4.436 7.779 ( 4.444 4.444 0.839) 6.341 7.863 ( 5.101 5.101 1.406) 7.350 7.885 ( 1.774 1.774 -1.043) 2.716 8.107 ( -5.062 -5.062 -1.188) 7.257 8.331 ( -0.985 -0.985 -2.186) 2.592 8.443 ( 0.706 0.706 1.363) 1.690 8.494 ( -0.466 -0.466 0.060) 0.661 8.554 ( -5.026 -5.026 -0.460) 7.123 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.902 ( 7.368 -5.364 -7.378) 11.726 1.992 ( 4.673 -6.889 -2.758) 8.769 2.159 ( 0.190 0.055 -3.535) 3.541 2.308 ( -4.644 6.363 5.084) 9.376 2.507 ( -0.100 5.656 -2.222) 6.077 2.633 ( -4.436 -2.624 -2.296) 5.643 2.806 ( -0.445 -0.692 6.900) 6.949 2.836 ( -3.343 -0.384 4.135) 5.331 3.274 ( 5.218 -2.674 -8.994) 10.736 3.365 ( 0.062 1.496 -7.110) 7.266 3.436 ( 6.744 3.502 1.587) 7.763 3.566 ( -0.244 -4.077 3.029) 5.085 3.718 ( 4.801 -0.751 1.582) 5.110 3.848 ( -1.070 -7.283 1.589) 7.531 3.938 ( 2.619 -2.577 -3.379) 4.992 4.158 ( 5.893 8.669 6.211) 12.184 4.218 ( -6.946 9.376 -4.998) 12.694 4.402 ( -6.037 -5.163 3.457) 8.664 5.161 ( -1.899 -0.134 -0.525) 1.975 5.167 ( -2.317 0.365 0.517) 2.402 5.393 ( 1.250 -1.175 1.461) 2.254 5.524 ( -6.491 0.491 -0.312) 6.517 5.786 ( -0.009 -1.432 -1.068) 1.786 5.828 ( -2.580 0.544 -1.650) 3.110 5.905 ( -0.651 -0.702 0.323) 1.010 5.925 ( -1.869 -0.042 -0.315) 1.895 6.228 ( 4.276 -2.712 1.598) 5.310 6.359 ( -2.685 1.302 1.663) 3.416 6.517 ( 0.628 0.108 -1.580) 1.704 6.555 ( -2.695 0.572 0.245) 2.766 7.376 ( 4.836 -0.722 -3.259) 5.877 7.414 ( 2.347 -3.229 -4.350) 5.904 7.519 ( 1.556 2.609 1.712) 3.486 7.546 ( -0.134 2.096 0.470) 2.153 7.815 ( 5.321 -1.543 -1.655) 5.782 7.852 ( 5.814 0.112 -0.668) 5.853 7.951 ( -0.200 0.150 1.065) 1.094 8.065 ( -5.597 0.675 1.473) 5.826 8.301 ( 2.630 2.981 -2.650) 4.778 8.421 ( -2.525 -1.639 -2.893) 4.175 8.509 ( 0.920 0.040 3.889) 3.996 8.560 ( -6.081 0.276 3.343) 6.945 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.635 ( 11.417 -11.417 -9.302) 18.634 1.752 ( 12.791 -12.791 -8.485) 19.980 2.166 ( -4.962 4.962 -1.945) 7.282 2.469 ( -9.095 9.095 1.732) 12.978 2.564 ( 2.492 -2.492 -2.555) 4.352 2.592 ( -1.639 1.639 2.289) 3.257 2.863 ( 2.681 -2.681 3.201) 4.962 2.917 ( -0.684 0.684 5.288) 5.376 3.014 ( 8.944 -8.944 -12.815) 18.006 3.280 ( -0.157 0.157 -5.084) 5.089 3.468 ( 4.095 -4.095 3.306) 6.668 3.504 ( -0.227 0.227 -0.870) 0.928 3.730 ( 1.648 -1.648 0.071) 2.331 3.781 ( 3.081 -3.081 4.610) 6.344 4.009 ( -4.824 4.824 3.531) 7.682 4.228 ( -5.949 5.949 -3.572) 9.140 4.338 ( -1.152 1.152 1.042) 1.934 4.406 ( -1.065 1.065 2.571) 2.980 5.156 ( -1.256 1.256 -1.311) 2.208 5.204 ( -2.922 2.922 0.933) 4.236 5.399 ( -0.292 0.292 1.672) 1.722 5.566 ( -3.830 3.830 0.375) 5.430 5.751 ( -0.659 0.659 -2.153) 2.346 5.815 ( -1.131 1.131 -2.125) 2.659 5.911 ( -0.475 0.475 -2.196) 2.297 5.916 ( -0.512 0.512 1.549) 1.710 6.176 ( 5.825 -5.825 0.791) 8.276 6.412 ( -1.148 1.148 1.701) 2.351 6.500 ( -0.446 0.446 -0.978) 1.164 6.577 ( -2.746 2.746 -0.565) 3.924 7.276 ( 5.261 -5.261 -3.301) 8.140 7.321 ( 2.293 -2.293 -2.216) 3.928 7.543 ( 0.551 -0.551 0.905) 1.194 7.578 ( -0.921 0.921 -1.245) 1.802 7.729 ( 5.464 -5.464 -1.258) 7.829 7.820 ( 4.140 -4.140 0.030) 5.856 7.955 ( 1.353 -1.353 2.900) 3.475 8.141 ( -5.679 5.679 -0.221) 8.034 8.322 ( -2.662 2.662 -2.023) 4.273 8.371 ( -2.098 2.098 -2.946) 4.181 8.578 ( 0.191 -0.191 3.946) 3.955 8.617 ( -2.393 2.393 2.625) 4.282 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.129 ( 21.001 -8.484 -0.000) 22.650 1.212 ( 23.142 -7.759 -0.000) 24.408 2.033 ( 33.850 -11.710 -0.000) 35.818 2.277 ( -7.569 2.468 0.000) 7.961 2.638 ( -1.494 1.075 0.000) 1.841 2.709 ( -4.396 -1.327 0.000) 4.592 2.782 ( 0.772 0.799 0.000) 1.111 2.919 ( 0.168 7.074 0.000) 7.076 2.985 ( 1.091 -0.075 -0.000) 1.094 3.239 ( -1.355 -0.977 0.000) 1.671 3.364 ( -4.140 -5.899 -0.000) 7.207 3.597 ( -6.089 2.956 0.000) 6.768 3.786 ( 4.978 -1.614 -0.000) 5.233 3.792 ( -8.029 1.871 0.000) 8.244 4.147 ( -3.554 1.651 0.000) 3.919 4.264 ( -1.466 -1.030 0.000) 1.792 4.351 ( 1.768 1.878 0.000) 2.580 4.410 ( -0.342 -1.673 -0.000) 1.708 5.177 ( 0.075 1.370 0.000) 1.372 5.325 ( -4.899 1.631 0.000) 5.163 5.540 ( -0.530 7.205 0.000) 7.224 5.737 ( 0.400 -1.130 -0.000) 1.199 5.752 ( -1.012 5.489 0.000) 5.582 5.807 ( 1.339 1.480 0.000) 1.995 5.853 ( 2.130 -0.475 -0.000) 2.182 5.972 ( 5.661 0.897 -0.000) 5.732 6.060 ( 1.011 -2.061 -0.000) 2.296 6.434 ( -1.912 -0.564 0.000) 1.994 6.564 ( -2.078 2.552 0.000) 3.291 6.593 ( -3.969 0.201 0.000) 3.974 7.111 ( 4.935 -1.423 -0.000) 5.136 7.217 ( 5.660 -4.444 -0.000) 7.196 7.437 ( -1.991 -3.234 -0.000) 3.798 7.556 ( 1.270 -0.539 -0.000) 1.380 7.597 ( 10.086 -4.153 -0.000) 10.908 7.740 ( -3.850 0.418 0.000) 3.873 7.977 ( 1.555 -0.812 -0.000) 1.754 8.096 ( -11.337 -4.320 0.000) 12.132 8.334 ( -5.838 1.738 0.000) 6.091 8.450 ( 0.442 2.122 0.000) 2.167 8.574 ( 1.105 -1.785 -0.000) 2.099 8.826 ( -0.308 5.935 0.000) 5.943 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.128 ( 21.307 0.000 8.332) 22.878 1.234 ( 22.473 0.000 9.977) 24.588 2.044 ( 32.649 0.000 13.206) 35.219 2.295 ( -7.016 -0.000 0.095) 7.017 2.627 ( -1.673 -0.000 -2.588) 3.082 2.693 ( -3.234 -0.000 0.289) 3.247 2.807 ( 0.536 0.000 1.556) 1.646 2.936 ( 0.728 -0.000 -3.191) 3.272 3.017 ( -1.400 -0.000 0.612) 1.528 3.221 ( -0.384 0.000 0.525) 0.650 3.296 ( -2.118 -0.000 -2.329) 3.147 3.614 ( -7.565 -0.000 -1.759) 7.767 3.709 ( -1.255 -0.000 -5.873) 6.006 3.822 ( -0.513 -0.000 -0.044) 0.515 4.160 ( -4.596 -0.000 -0.089) 4.597 4.247 ( -0.759 -0.000 -0.877) 1.160 4.385 ( -2.746 -0.000 -0.163) 2.751 4.394 ( 3.525 0.000 2.386) 4.257 5.194 ( 0.032 0.000 0.898) 0.898 5.324 ( -5.543 -0.000 -1.337) 5.702 5.618 ( 0.405 -0.000 -1.790) 1.836 5.687 ( -0.096 -0.000 -0.652) 0.659 5.789 ( 0.995 0.000 -0.214) 1.018 5.827 ( -0.750 0.000 1.623) 1.788 5.897 ( 2.735 0.000 3.884) 4.751 5.993 ( 6.473 0.000 0.309) 6.480 6.013 ( 0.755 -0.000 -1.756) 1.912 6.420 ( -2.417 -0.000 -1.201) 2.699 6.550 ( -3.432 -0.000 -2.244) 4.100 6.643 ( -2.177 0.000 4.218) 4.747 7.116 ( 3.721 0.000 1.456) 3.995 7.179 ( 7.410 0.000 0.482) 7.426 7.410 ( -1.383 -0.000 -0.569) 1.496 7.506 ( 6.122 0.000 -4.092) 7.363 7.574 ( 3.557 0.000 1.681) 3.934 7.775 ( -2.998 -0.000 1.894) 3.546 7.956 ( 1.558 -0.000 -1.902) 2.459 8.109 ( -12.795 -0.000 6.126) 14.186 8.351 ( -5.301 -0.000 0.507) 5.325 8.463 ( 0.563 0.000 -0.375) 0.677 8.545 ( 1.722 -0.000 -2.128) 2.737 8.868 ( -1.317 -0.000 -0.743) 1.512 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.914 ( -0.593 -0.593 -5.228) 5.295 1.914 ( 0.593 0.593 -5.228) 5.295 2.171 ( -0.433 -0.433 -4.667) 4.707 2.171 ( 0.433 0.433 -4.667) 4.707 2.578 ( -3.956 -3.956 3.668) 6.690 2.578 ( 3.956 3.956 3.668) 6.690 2.900 ( -1.054 -1.054 5.989) 6.172 2.900 ( 1.054 1.054 5.989) 6.172 3.210 ( -1.450 -1.450 -8.363) 8.611 3.210 ( 1.450 1.450 -8.363) 8.611 3.538 ( -4.375 -4.375 -0.681) 6.224 3.538 ( 4.375 4.375 -0.681) 6.224 3.856 ( -4.635 -4.635 3.468) 7.416 3.856 ( 4.635 4.635 3.468) 7.416 3.956 ( -0.001 -0.001 -4.017) 4.017 3.956 ( 0.001 0.001 -4.017) 4.017 4.361 ( -5.378 -5.378 3.048) 8.194 4.361 ( 5.378 5.378 3.048) 8.194 5.146 ( -0.266 -0.266 -0.173) 0.413 5.146 ( 0.266 0.266 -0.173) 0.413 5.452 ( -1.493 -1.493 1.093) 2.377 5.452 ( 1.493 1.493 1.093) 2.377 5.770 ( -0.036 -0.036 -1.796) 1.796 5.770 ( 0.036 0.036 -1.796) 1.796 5.906 ( -0.232 -0.232 -0.323) 0.461 5.906 ( 0.232 0.232 -0.323) 0.461 6.336 ( -1.386 -1.386 2.815) 3.430 6.336 ( 1.386 1.386 2.815) 3.430 6.512 ( -1.157 -1.157 -1.526) 2.238 6.512 ( 1.157 1.157 -1.526) 2.238 7.371 ( -0.947 -0.947 -2.977) 3.264 7.371 ( 0.947 0.947 -2.977) 3.264 7.531 ( -0.437 -0.437 -1.280) 1.421 7.531 ( 0.437 0.437 -1.280) 1.421 7.875 ( -1.050 -1.050 0.526) 1.575 7.875 ( 1.050 1.050 0.526) 1.575 8.006 ( -4.296 -4.296 1.877) 6.359 8.006 ( 4.296 4.296 1.877) 6.359 8.301 ( -4.259 -4.259 -4.324) 7.414 8.301 ( 4.259 4.259 -4.324) 7.414 8.581 ( -0.566 -0.566 4.075) 4.153 8.581 ( 0.566 0.566 4.075) 4.153 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.536 ( 16.314 -9.049 -0.000) 18.656 1.657 ( 19.495 -9.687 -0.000) 21.769 2.111 ( -6.881 5.161 0.000) 8.602 2.456 ( -7.655 9.197 0.000) 11.966 2.566 ( 7.246 -6.840 -0.000) 9.964 2.681 ( 2.817 0.834 -0.000) 2.937 2.835 ( 2.193 -5.376 -0.000) 5.806 2.908 ( 7.134 0.013 -0.000) 7.134 3.004 ( -0.580 -1.727 -0.000) 1.822 3.202 ( -2.827 3.380 0.000) 4.406 3.397 ( -1.814 -5.599 -0.000) 5.886 3.541 ( -2.293 -3.750 -0.000) 4.396 3.639 ( -6.296 0.072 0.000) 6.296 3.901 ( 5.818 -0.519 -0.000) 5.841 4.070 ( -2.903 2.680 0.000) 3.951 4.163 ( -7.120 6.341 0.000) 9.534 4.342 ( -0.387 -1.553 -0.000) 1.600 4.416 ( -0.866 0.494 0.000) 0.997 5.160 ( 1.413 1.820 0.000) 2.304 5.243 ( -1.444 3.698 0.000) 3.970 5.473 ( 3.615 4.052 0.000) 5.430 5.638 ( -1.670 6.847 0.000) 7.047 5.749 ( 2.729 1.744 -0.000) 3.238 5.802 ( 0.792 1.876 0.000) 2.036 5.880 ( 2.654 0.777 -0.000) 2.765 5.956 ( -0.380 2.784 0.000) 2.810 6.219 ( 7.350 -6.297 -0.000) 9.679 6.430 ( -0.205 -1.056 -0.000) 1.076 6.497 ( -1.662 2.929 0.000) 3.368 6.536 ( -2.969 1.290 0.000) 3.237 7.214 ( 2.483 -4.523 -0.000) 5.160 7.321 ( 3.366 -1.134 -0.000) 3.552 7.451 ( -6.707 -5.289 0.000) 8.542 7.537 ( -2.229 1.167 0.000) 2.516 7.730 ( 2.824 -3.719 -0.000) 4.670 7.776 ( 0.391 -6.439 -0.000) 6.451 7.989 ( -6.322 -3.247 0.000) 7.107 8.078 ( 3.270 -1.641 -0.000) 3.659 8.209 ( -4.215 2.629 0.000) 4.968 8.406 ( 0.439 5.506 0.000) 5.524 8.612 ( 0.751 -1.599 -0.000) 1.767 8.724 ( -1.409 5.224 0.000) 5.411 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.470 ( 18.756 -5.020 5.375) 20.146 1.595 ( 20.587 -5.414 6.697) 22.316 2.173 ( -5.627 2.477 0.374) 6.160 2.430 ( 7.035 -4.986 2.098) 8.874 2.615 ( -4.357 3.306 1.906) 5.792 2.686 ( 6.260 0.436 -1.555) 6.465 2.781 ( 0.079 -0.095 -0.363) 0.384 2.930 ( 2.488 0.405 -0.749) 2.629 2.989 ( 0.556 1.136 0.775) 1.483 3.251 ( -0.219 -1.361 3.409) 3.677 3.310 ( -0.177 -3.538 -0.717) 3.614 3.493 ( -6.191 -2.152 -0.004) 6.555 3.619 ( -8.794 -0.486 -3.385) 9.435 3.898 ( 7.324 0.077 -0.339) 7.332 4.084 ( -3.136 2.051 -2.623) 4.575 4.228 ( -3.119 0.348 0.671) 3.209 4.307 ( -4.803 1.378 -2.181) 5.452 4.435 ( 0.793 -0.255 1.552) 1.761 5.191 ( 0.961 1.453 0.754) 1.898 5.265 ( -1.652 0.767 -1.312) 2.244 5.557 ( 2.978 7.270 -1.242) 7.954 5.703 ( -0.374 3.005 -0.895) 3.158 5.785 ( 2.261 1.212 1.212) 2.837 5.827 ( 1.332 0.757 1.071) 1.869 5.927 ( 2.541 1.384 1.900) 3.462 5.982 ( 0.101 2.230 -1.330) 2.598 6.140 ( 8.210 -2.703 0.362) 8.651 6.398 ( -1.391 -1.396 -1.814) 2.679 6.511 ( -2.112 0.440 -1.383) 2.562 6.599 ( -1.579 2.032 4.959) 5.587 7.177 ( 2.048 -2.231 1.735) 3.490 7.289 ( 4.103 -1.479 -1.240) 4.534 7.381 ( -5.547 -4.880 1.871) 7.621 7.544 ( -0.920 -0.256 -1.755) 1.997 7.645 ( 2.047 -3.363 -1.085) 4.084 7.745 ( -2.814 -1.514 1.449) 3.509 7.949 ( -7.899 -2.504 0.793) 8.324 8.058 ( 6.305 -1.994 1.745) 6.839 8.255 ( -5.425 2.109 0.966) 5.900 8.462 ( 1.152 1.958 0.041) 2.272 8.576 ( 1.271 -0.911 -2.261) 2.749 8.795 ( -3.093 4.432 -0.569) 5.435 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.542 ( 16.694 0.000 8.912) 18.924 1.674 ( 17.728 0.000 8.526) 19.672 2.193 ( -4.900 -0.000 0.194) 4.904 2.423 ( -4.466 -0.000 -1.506) 4.713 2.643 ( -4.435 -0.000 -1.814) 4.792 2.700 ( 13.243 0.000 6.499) 14.752 2.775 ( -3.064 -0.000 -0.514) 3.107 2.924 ( 3.577 0.000 -1.212) 3.777 3.035 ( 0.211 0.000 4.626) 4.631 3.237 ( -0.889 -0.000 -0.528) 1.034 3.336 ( 6.653 0.000 4.214) 7.876 3.468 ( -7.532 -0.000 -1.494) 7.678 3.550 ( -4.445 -0.000 -3.527) 5.675 3.885 ( 6.622 0.000 -1.724) 6.843 4.053 ( -6.630 -0.000 -3.504) 7.499 4.159 ( -3.879 -0.000 -8.373) 9.228 4.350 ( -3.054 0.000 3.787) 4.865 4.452 ( 0.473 0.000 1.562) 1.632 5.213 ( 1.067 0.000 0.157) 1.079 5.251 ( -2.105 -0.000 -0.411) 2.145 5.577 ( 1.231 -0.000 -4.653) 4.814 5.725 ( 3.923 0.000 1.047) 4.061 5.809 ( 1.175 0.000 0.842) 1.445 5.850 ( 0.178 -0.000 -0.597) 0.623 5.917 ( 0.179 0.000 0.906) 0.923 6.021 ( 1.683 0.000 2.245) 2.806 6.162 ( 7.781 0.000 2.992) 8.337 6.354 ( -3.202 -0.000 -1.791) 3.669 6.489 ( -1.153 -0.000 -1.946) 2.262 6.700 ( -0.630 0.000 5.316) 5.353 7.187 ( 1.994 0.000 1.489) 2.489 7.276 ( 3.916 0.000 1.938) 4.369 7.381 ( -4.514 -0.000 2.791) 5.307 7.471 ( 0.185 -0.000 -4.886) 4.889 7.653 ( 2.457 0.000 3.322) 4.132 7.733 ( -4.730 -0.000 -1.176) 4.874 7.928 ( -4.982 -0.000 -1.534) 5.213 8.085 ( 2.949 0.000 3.484) 4.565 8.287 ( -4.751 -0.000 1.123) 4.882 8.473 ( 1.248 0.000 -0.088) 1.251 8.526 ( 1.349 -0.000 -3.452) 3.706 8.820 ( -3.188 -0.000 -0.847) 3.298 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.846 ( 8.862 -5.277 -0.000) 10.314 1.846 ( -5.277 8.862 0.000) 10.314 2.115 ( 14.244 -8.769 -0.000) 16.727 2.115 ( -8.769 14.244 0.000) 16.727 2.671 ( -0.432 -0.899 0.000) 0.998 2.671 ( -0.899 -0.432 0.000) 0.998 2.942 ( -1.733 -4.830 0.000) 5.132 2.942 ( -4.830 -1.733 0.000) 5.132 3.089 ( 3.547 -0.036 0.000) 3.547 3.089 ( -0.036 3.547 0.000) 3.547 3.475 ( -2.246 -3.973 0.000) 4.564 3.475 ( -3.973 -2.246 0.000) 4.564 3.801 ( 8.194 -9.191 -0.000) 12.314 3.801 ( -9.191 8.194 0.000) 12.314 4.032 ( 3.339 0.382 0.000) 3.361 4.032 ( 0.382 3.339 0.000) 3.361 4.378 ( -0.519 -0.919 0.000) 1.055 4.378 ( -0.919 -0.519 0.000) 1.055 5.179 ( 3.375 1.026 0.000) 3.527 5.179 ( 1.026 3.375 0.000) 3.527 5.523 ( 5.373 1.148 0.000) 5.495 5.523 ( 1.148 5.373 0.000) 5.495 5.775 ( 2.349 1.587 0.000) 2.835 5.775 ( 1.587 2.349 0.000) 2.835 5.913 ( 2.806 0.227 -0.000) 2.816 5.913 ( 0.227 2.806 0.000) 2.816 6.392 ( 2.513 -2.994 0.000) 3.909 6.392 ( -2.994 2.513 0.000) 3.909 6.474 ( 0.625 -0.171 0.000) 0.648 6.474 ( -0.171 0.625 0.000) 0.648 7.310 ( -1.460 -3.620 0.000) 3.903 7.310 ( -3.620 -1.460 0.000) 3.903 7.469 ( 0.235 -1.851 0.000) 1.866 7.469 ( -1.851 0.235 0.000) 1.866 7.821 ( -4.309 -5.790 0.000) 7.217 7.821 ( -5.790 -4.309 0.000) 7.217 8.004 ( -1.144 -2.809 0.000) 3.033 8.004 ( -2.809 -1.144 0.000) 3.033 8.288 ( 5.968 2.379 0.000) 6.424 8.288 ( 2.379 5.968 0.000) 6.424 8.651 ( 1.343 -0.932 0.000) 1.635 8.651 ( -0.932 1.343 0.000) 1.635 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.782 ( 12.971 -4.830 2.678) 14.098 1.940 ( 10.474 -1.706 3.821) 11.279 2.068 ( 2.997 0.999 2.429) 3.985 2.348 ( -8.350 12.333 2.089) 15.040 2.530 ( -1.945 -3.083 -7.689) 8.510 2.703 ( -0.735 0.125 -0.366) 0.830 2.852 ( -0.201 -5.423 1.050) 5.528 2.938 ( -4.572 -0.669 0.312) 4.631 3.063 ( 5.595 -1.916 2.226) 6.319 3.198 ( -2.600 2.760 4.087) 5.575 3.352 ( -2.931 -5.074 -3.076) 6.618 3.480 ( -7.414 -2.819 1.445) 8.062 3.669 ( 10.403 -9.428 2.743) 14.305 3.934 ( -3.695 4.835 0.257) 6.091 4.027 ( 2.094 2.934 -3.649) 5.129 4.104 ( -2.311 5.730 2.315) 6.598 4.275 ( -1.191 -1.481 -7.137) 7.386 4.432 ( -0.980 -0.195 3.284) 3.433 5.195 ( 2.694 1.407 0.079) 3.041 5.230 ( 0.317 2.943 -0.545) 3.009 5.534 ( 5.329 4.232 -2.495) 7.248 5.625 ( 1.758 6.923 0.057) 7.143 5.799 ( 2.131 1.701 1.328) 3.033 5.835 ( 2.221 2.093 1.991) 3.644 5.937 ( 2.348 1.977 0.477) 3.106 5.956 ( 2.091 3.192 0.023) 3.816 6.297 ( 4.636 -4.381 -2.400) 6.815 6.412 ( -0.365 -0.479 -2.061) 2.148 6.467 ( -1.362 0.866 0.792) 1.798 6.543 ( -1.056 2.460 3.922) 4.749 7.223 ( -2.115 -4.236 0.288) 4.743 7.313 ( -3.892 -2.194 0.897) 4.557 7.411 ( -0.332 -4.525 0.744) 4.598 7.519 ( -1.531 1.103 1.984) 2.738 7.719 ( -3.069 -6.872 -0.774) 7.566 7.734 ( -5.180 -4.958 -0.394) 7.181 7.906 ( -3.029 -2.998 -2.061) 4.734 8.104 ( -3.572 2.100 5.676) 7.028 8.245 ( 8.398 0.034 -2.721) 8.828 8.430 ( 1.106 4.766 2.111) 5.329 8.609 ( 1.158 -1.476 -2.387) 3.036 8.682 ( -2.859 3.702 -1.007) 4.785 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.779 ( 11.714 -2.127 3.219) 12.333 1.946 ( 14.087 -4.372 3.008) 15.053 2.136 ( -0.399 2.058 1.853) 2.797 2.364 ( -3.757 -0.189 -4.382) 5.775 2.531 ( -6.041 4.010 -2.151) 7.563 2.708 ( -1.947 3.164 1.170) 3.895 2.805 ( -0.523 -3.448 1.566) 3.823 2.963 ( 0.263 0.850 3.439) 3.552 3.086 ( 3.762 -2.323 3.641) 5.728 3.231 ( -3.684 -2.384 -0.907) 4.481 3.291 ( -5.948 0.352 0.947) 6.034 3.439 ( -6.026 -2.816 -1.398) 6.797 3.628 ( 11.266 -5.228 7.208) 14.360 3.952 ( -1.316 0.490 -2.752) 3.089 3.981 ( 2.039 0.930 -6.084) 6.483 4.112 ( -2.687 -0.146 -9.873) 10.234 4.276 ( -1.600 5.433 5.149) 7.654 4.460 ( -0.873 -1.438 2.157) 2.736 5.222 ( 1.502 1.292 0.846) 2.154 5.241 ( 1.094 0.787 -1.263) 1.847 5.558 ( 2.962 5.078 -4.401) 7.343 5.731 ( 2.946 5.942 1.445) 6.788 5.840 ( 2.693 0.161 0.806) 2.815 5.880 ( 3.128 0.288 0.523) 3.185 5.934 ( 1.971 -0.422 0.076) 2.017 6.025 ( 2.305 3.409 0.902) 4.213 6.239 ( 3.740 0.763 -0.805) 3.901 6.352 ( -0.327 -2.905 -1.414) 3.247 6.478 ( -0.341 -0.539 -0.488) 0.803 6.654 ( -1.602 3.874 4.245) 5.966 7.201 ( -1.955 -1.908 1.768) 3.254 7.293 ( -4.213 -2.325 2.376) 5.367 7.368 ( -0.369 -3.972 2.525) 4.721 7.505 ( 0.780 -2.487 -2.777) 3.808 7.652 ( -6.971 -2.820 -0.023) 7.520 7.687 ( -1.561 -1.894 2.935) 3.826 7.843 ( -5.658 -2.233 -1.588) 6.287 8.207 ( -0.707 1.498 1.622) 2.318 8.222 ( 7.594 -0.121 2.396) 7.964 8.481 ( 1.266 1.301 -0.330) 1.844 8.547 ( 0.845 -0.772 -3.603) 3.780 8.734 ( -3.903 3.766 -0.010) 5.424 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.784 ( 4.206 0.000 -1.506) 4.468 1.881 ( 1.273 -0.000 -6.718) 6.837 2.200 ( 5.510 0.000 5.841) 8.030 2.332 ( 2.243 0.000 -2.440) 3.314 2.510 ( -7.031 -0.000 0.379) 7.041 2.778 ( 0.523 0.000 2.291) 2.350 2.818 ( -1.758 -0.000 1.930) 2.611 3.026 ( 3.436 0.000 2.412) 4.198 3.106 ( 0.953 0.000 3.493) 3.621 3.197 ( -2.783 -0.000 -2.905) 4.022 3.302 ( -7.884 -0.000 1.204) 7.975 3.396 ( -1.187 -0.000 0.269) 1.217 3.696 ( 1.519 0.000 1.803) 2.358 3.831 ( -2.879 -0.000 -8.548) 9.019 3.901 ( 3.257 -0.000 -4.635) 5.665 4.048 ( 2.984 0.000 0.749) 3.076 4.392 ( -0.104 0.000 3.738) 3.739 4.466 ( -1.031 -0.000 1.198) 1.581 5.225 ( 2.380 0.000 -1.003) 2.583 5.257 ( 0.497 0.000 1.896) 1.960 5.533 ( 1.858 -0.000 -4.371) 4.749 5.787 ( 3.914 0.000 -2.623) 4.712 5.830 ( 1.958 0.000 -0.598) 2.048 5.859 ( 3.970 0.000 0.835) 4.057 5.979 ( 1.469 0.000 3.580) 3.870 6.056 ( 1.280 0.000 -0.381) 1.335 6.234 ( -1.802 -0.000 -2.837) 3.361 6.343 ( 3.268 0.000 3.463) 4.762 6.442 ( -0.650 -0.000 -2.658) 2.736 6.739 ( -2.134 -0.000 1.917) 2.869 7.201 ( -2.335 -0.000 0.756) 2.455 7.321 ( -5.000 -0.000 2.292) 5.500 7.380 ( 1.058 0.000 2.687) 2.888 7.438 ( 2.504 0.000 -1.974) 3.188 7.628 ( -7.463 -0.000 1.015) 7.532 7.731 ( 1.616 0.000 2.403) 2.896 7.799 ( -8.407 -0.000 -1.129) 8.482 8.204 ( 4.684 0.000 -0.506) 4.711 8.286 ( 4.000 0.000 3.492) 5.310 8.482 ( 0.074 -0.000 -1.267) 1.269 8.494 ( 0.848 -0.000 -1.943) 2.120 8.771 ( -2.757 -0.000 0.965) 2.921 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.891 ( 1.415 1.415 -2.694) 3.356 2.084 ( 3.841 3.841 4.453) 7.023 2.209 ( -1.084 -1.084 -6.392) 6.574 2.259 ( 2.903 2.903 2.182) 4.650 2.448 ( 2.433 2.433 2.573) 4.296 2.653 ( -2.380 -2.380 -1.977) 3.904 2.870 ( -0.885 -0.885 1.560) 1.999 2.904 ( -2.029 -2.029 3.012) 4.160 3.137 ( -1.386 -1.386 4.451) 4.863 3.212 ( -4.387 -4.387 3.804) 7.278 3.257 ( -2.367 -2.367 -3.177) 4.615 3.406 ( -4.272 -4.272 1.344) 6.189 3.810 ( -3.636 -3.636 -0.411) 5.158 3.907 ( 3.376 3.376 -2.370) 5.330 4.017 ( 3.572 3.572 1.158) 5.183 4.078 ( -1.705 -1.705 -8.842) 9.165 4.200 ( 4.958 4.958 0.870) 7.065 4.465 ( -1.459 -1.459 3.325) 3.913 5.226 ( 1.867 1.867 -0.201) 2.648 5.242 ( 1.735 1.735 -0.097) 2.456 5.540 ( 4.504 4.504 -4.986) 8.090 5.703 ( 5.478 5.478 1.518) 7.894 5.857 ( 1.418 1.418 2.913) 3.536 5.897 ( 2.984 2.984 0.318) 4.232 5.970 ( 1.659 1.659 1.156) 2.616 6.004 ( 4.014 4.014 -1.148) 5.792 6.269 ( -0.020 -0.020 -3.813) 3.813 6.370 ( -1.722 -1.722 -2.108) 3.221 6.504 ( 1.188 1.188 3.263) 3.670 6.582 ( 0.746 0.746 1.386) 1.741 7.202 ( -2.992 -2.992 3.358) 5.402 7.270 ( -4.192 -4.192 1.136) 6.036 7.414 ( -2.575 -2.575 2.408) 4.366 7.522 ( -1.117 -1.117 -0.614) 1.694 7.634 ( -7.900 -7.900 0.919) 11.210 7.671 ( -2.923 -2.923 1.665) 4.456 7.832 ( -2.038 -2.038 -2.755) 3.987 8.159 ( 0.502 0.502 3.673) 3.741 8.321 ( 4.499 4.499 0.963) 6.434 8.477 ( 1.586 1.586 -0.190) 2.252 8.572 ( -0.509 -0.509 -3.626) 3.697 8.648 ( 0.870 0.870 0.322) 1.272 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.805 ( -1.348 -0.840 -9.210) 9.346 1.895 ( -4.150 -5.423 -15.050) 16.527 2.289 ( 3.769 1.360 4.137) 5.759 2.337 ( 4.178 4.971 2.881) 7.104 2.516 ( 5.143 -4.064 4.872) 8.167 2.691 ( -3.776 7.247 2.604) 8.577 2.848 ( 2.332 -3.833 2.163) 4.981 2.982 ( -4.403 3.667 2.797) 6.376 3.129 ( -4.089 -4.751 1.666) 6.486 3.187 ( -3.299 -2.926 1.882) 4.795 3.225 ( -1.303 -1.246 -0.587) 1.896 3.398 ( -1.400 -1.366 2.914) 3.510 3.644 ( -7.689 -4.726 -12.205) 15.180 3.817 ( -0.896 0.573 -9.399) 9.459 3.974 ( 3.183 -0.506 0.858) 3.335 4.133 ( 8.867 1.296 5.306) 10.414 4.340 ( 0.421 6.094 3.802) 7.195 4.476 ( -1.125 -2.348 1.747) 3.135 5.255 ( 2.225 1.274 0.429) 2.600 5.266 ( 2.003 1.099 1.018) 2.501 5.533 ( 3.276 4.088 -4.994) 7.238 5.794 ( 3.648 4.606 -0.054) 5.875 5.886 ( 4.172 -1.101 -0.685) 4.369 5.932 ( 3.657 1.510 -0.016) 3.956 5.997 ( 2.376 0.780 0.798) 2.625 6.041 ( 1.065 4.378 -1.719) 4.823 6.221 ( 0.758 -1.044 -3.387) 3.624 6.332 ( -3.436 0.248 0.113) 3.447 6.511 ( 5.016 -3.592 0.799) 6.221 6.649 ( -3.916 5.105 1.222) 6.549 7.195 ( -1.832 -3.660 -0.124) 4.095 7.252 ( -4.390 0.138 1.884) 4.779 7.416 ( -0.724 -4.044 3.215) 5.216 7.474 ( -2.142 -2.607 -0.996) 3.518 7.549 ( -7.210 -4.940 3.129) 9.283 7.686 ( -4.143 0.423 0.327) 4.178 7.773 ( -0.710 -2.393 0.060) 2.497 8.208 ( 0.518 1.543 1.117) 1.974 8.400 ( 7.093 0.349 3.203) 7.790 8.469 ( -0.420 1.101 -1.970) 2.296 8.513 ( 0.993 -0.907 -1.536) 2.041 8.708 ( -1.265 3.225 2.097) 4.050 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.597 ( -7.052 -0.000 -17.542) 18.907 1.625 ( -8.234 -0.000 -15.415) 17.476 2.302 ( -3.301 -0.000 -1.194) 3.511 2.460 ( 10.841 0.000 7.055) 12.934 2.571 ( 4.333 0.000 5.816) 7.252 2.798 ( -0.886 -0.000 -0.215) 0.911 2.827 ( 0.727 0.000 1.546) 1.708 3.008 ( 0.759 -0.000 -14.449) 14.469 3.047 ( -7.878 -0.000 -5.109) 9.390 3.138 ( -2.458 -0.000 2.393) 3.431 3.242 ( -6.332 -0.000 4.735) 7.906 3.434 ( 0.474 -0.000 -0.612) 0.774 3.492 ( -1.207 0.000 2.661) 2.922 3.707 ( -5.281 -0.000 -4.584) 6.993 4.051 ( 3.202 0.000 8.181) 8.785 4.208 ( 9.344 0.000 3.888) 10.121 4.427 ( 0.395 0.000 0.217) 0.451 4.460 ( -1.422 -0.000 0.303) 1.454 5.268 ( 3.909 0.000 0.422) 3.932 5.305 ( 1.635 0.000 2.386) 2.892 5.499 ( 1.246 -0.000 -3.709) 3.913 5.794 ( 4.696 0.000 -3.559) 5.892 5.869 ( 3.102 0.000 -0.569) 3.153 5.931 ( 4.990 0.000 -0.767) 5.049 6.006 ( -0.367 -0.000 -1.817) 1.853 6.067 ( 1.460 0.000 -1.580) 2.151 6.133 ( -2.497 -0.000 -5.468) 6.011 6.350 ( -4.855 -0.000 1.250) 5.014 6.502 ( 7.372 0.000 2.394) 7.751 6.713 ( -3.301 -0.000 1.457) 3.609 7.134 ( -3.643 -0.000 -3.519) 5.065 7.266 ( -2.601 -0.000 -1.818) 3.173 7.377 ( -5.638 -0.000 -0.736) 5.686 7.437 ( -0.136 -0.000 -0.969) 0.978 7.620 ( -2.742 0.000 8.160) 8.609 7.650 ( -4.641 -0.000 -3.817) 6.009 7.794 ( -0.483 0.000 3.916) 3.945 8.245 ( 1.193 0.000 2.698) 2.949 8.414 ( 3.593 0.000 0.397) 3.614 8.452 ( -0.709 -0.000 -1.093) 1.303 8.528 ( 6.345 0.000 2.221) 6.722 8.772 ( -1.336 0.000 2.741) 3.049 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.548 ( -4.509 -4.509 -17.848) 18.953 1.555 ( -5.120 -5.120 -20.064) 21.331 2.261 ( -2.245 -2.245 -1.549) 3.532 2.555 ( 6.180 6.180 6.815) 11.082 2.650 ( 2.048 2.048 -0.598) 2.958 2.727 ( 2.642 2.642 6.264) 7.293 2.897 ( -1.192 -1.192 2.786) 3.257 2.938 ( -2.678 -2.678 -3.981) 5.494 3.003 ( -0.220 -0.220 -21.144) 21.146 3.146 ( -3.360 -3.360 2.762) 5.496 3.172 ( -4.293 -4.293 5.839) 8.423 3.441 ( 1.219 1.219 2.140) 2.748 3.506 ( -1.280 -1.280 5.832) 6.107 3.652 ( -2.669 -2.669 -6.543) 7.554 4.073 ( 0.949 0.949 7.943) 8.055 4.300 ( 3.441 3.441 2.403) 5.428 4.396 ( 2.172 2.172 1.354) 3.356 4.466 ( -1.608 -1.608 -0.494) 2.328 5.305 ( 1.911 1.911 1.695) 3.190 5.314 ( 1.523 1.523 2.060) 2.980 5.501 ( 2.082 2.082 -5.083) 5.874 5.835 ( 3.831 3.831 -2.021) 5.783 5.916 ( 0.818 0.818 -2.132) 2.425 5.963 ( 2.244 2.244 -1.676) 3.589 6.000 ( 2.808 2.808 -3.516) 5.304 6.032 ( 0.965 0.965 -1.463) 2.001 6.153 ( -1.449 -1.449 -7.416) 7.694 6.296 ( -2.969 -2.969 3.814) 5.673 6.606 ( 2.348 2.348 1.562) 3.669 6.638 ( 0.952 0.952 3.522) 3.770 7.112 ( -2.356 -2.356 -5.146) 6.131 7.237 ( -0.565 -0.565 -0.913) 1.214 7.352 ( -6.541 -6.541 -3.134) 9.768 7.426 ( -1.757 -1.757 -0.093) 2.487 7.598 ( -2.176 -2.176 10.344) 10.792 7.615 ( -1.431 -1.431 -3.638) 4.163 7.795 ( -0.556 -0.556 3.373) 3.463 8.252 ( 0.990 0.990 3.030) 3.338 8.432 ( 0.137 0.137 -1.073) 1.090 8.446 ( -0.443 -0.443 -0.817) 1.030 8.604 ( 3.524 3.524 5.497) 7.421 8.744 ( 1.416 1.416 2.033) 2.854 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.193 ( -6.522 -0.000 -22.629) 23.550 1.216 ( -9.192 -0.000 -21.713) 23.578 2.111 ( -8.494 -0.000 -21.848) 23.441 2.525 ( 2.012 -0.000 -14.183) 14.325 2.677 ( 5.034 0.000 2.495) 5.618 2.721 ( -0.040 -0.000 -0.051) 0.065 2.812 ( -2.547 -0.000 2.061) 3.277 2.907 ( 2.248 0.000 -2.294) 3.212 2.999 ( 2.082 0.000 6.357) 6.689 3.180 ( -0.893 0.000 5.353) 5.427 3.230 ( -4.687 -0.000 3.671) 5.953 3.406 ( -0.356 -0.000 -4.538) 4.552 3.630 ( 1.606 0.000 10.360) 10.484 3.662 ( -2.433 0.000 8.355) 8.703 4.216 ( 1.830 0.000 9.702) 9.873 4.311 ( 2.716 0.000 -3.241) 4.229 4.413 ( 0.338 -0.000 -2.335) 2.359 4.427 ( -1.371 -0.000 -2.042) 2.459 5.335 ( 4.472 0.000 -0.381) 4.488 5.368 ( 1.366 0.000 2.968) 3.268 5.454 ( -1.877 -0.000 -1.802) 2.602 5.819 ( 5.524 0.000 -3.808) 6.709 5.885 ( 2.214 -0.000 -3.520) 4.158 5.940 ( -1.939 -0.000 -4.031) 4.473 5.961 ( 0.117 -0.000 -4.156) 4.157 6.004 ( 0.911 -0.000 -5.235) 5.314 6.033 ( -0.708 -0.000 -3.611) 3.679 6.348 ( -2.270 0.000 5.449) 5.903 6.648 ( 6.862 0.000 2.580) 7.331 6.711 ( -0.751 0.000 2.450) 2.563 7.014 ( -3.882 -0.000 -5.019) 6.345 7.187 ( -1.071 -0.000 -5.003) 5.117 7.230 ( -6.581 -0.000 -4.908) 8.210 7.424 ( -1.742 -0.000 1.307) 2.178 7.546 ( -1.685 -0.000 -3.927) 4.273 7.722 ( -1.229 0.000 7.980) 8.074 7.847 ( -0.204 0.000 4.116) 4.121 8.316 ( 0.504 0.000 4.579) 4.606 8.435 ( 0.252 0.000 0.873) 0.908 8.440 ( -0.376 0.000 0.680) 0.777 8.695 ( 8.342 0.000 3.199) 8.934 8.794 ( -1.013 0.000 2.209) 2.430 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 0.779 ( -0.000 -0.000 -25.769) 25.769 0.779 ( -0.000 -0.000 -25.769) 25.769 1.485 ( -0.000 -0.000 -46.224) 46.224 2.469 ( 0.000 0.000 0.769) 0.769 2.730 ( 0.000 0.000 0.559) 0.559 2.730 ( 0.000 0.000 0.559) 0.559 2.848 ( 0.000 0.000 4.057) 4.057 2.853 ( -0.000 -0.000 -4.744) 4.744 3.102 ( -0.000 -0.000 -2.552) 2.552 3.248 ( 0.000 0.000 4.309) 4.309 3.248 ( 0.000 0.000 4.309) 4.309 3.394 ( 0.000 0.000 8.191) 8.191 3.806 ( 0.000 0.000 11.111) 11.111 3.806 ( 0.000 0.000 11.111) 11.111 4.218 ( -0.000 -0.000 -10.069) 10.069 4.365 ( -0.000 -0.000 -4.709) 4.709 4.365 ( -0.000 -0.000 -4.709) 4.709 4.374 ( 0.000 0.000 8.847) 8.847 5.349 ( -0.000 -0.000 -4.752) 4.752 5.424 ( 0.000 0.000 3.180) 3.180 5.424 ( 0.000 0.000 3.180) 3.180 5.800 ( -0.000 -0.000 -7.716) 7.716 5.806 ( -0.000 -0.000 -4.892) 4.892 5.866 ( -0.000 -0.000 -3.868) 3.868 5.866 ( -0.000 -0.000 -3.868) 3.868 5.988 ( -0.000 -0.000 -2.065) 2.065 5.988 ( -0.000 -0.000 -2.065) 2.065 6.415 ( 0.000 0.000 5.190) 5.190 6.747 ( 0.000 0.000 2.012) 2.012 6.747 ( 0.000 0.000 2.012) 2.012 6.891 ( -0.000 -0.000 -5.172) 5.172 7.105 ( -0.000 -0.000 -4.590) 4.590 7.105 ( -0.000 -0.000 -4.590) 4.590 7.427 ( 0.000 0.000 1.061) 1.061 7.485 ( -0.000 -0.000 -2.730) 2.730 7.806 ( 0.000 0.000 4.876) 4.876 7.906 ( 0.000 0.000 3.977) 3.977 8.383 ( 0.000 0.000 4.234) 4.234 8.456 ( 0.000 0.000 1.347) 1.347 8.456 ( 0.000 0.000 1.347) 1.347 8.805 ( 0.000 0.000 0.485) 0.485 8.824 ( 0.000 0.000 3.863) 3.863 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 2.036 ( -0.590 -0.590 0.000) 0.834 2.036 ( 0.590 0.590 0.000) 0.834 2.212 ( -1.888 -1.888 0.000) 2.670 2.212 ( 1.888 1.888 0.000) 2.670 2.574 ( -4.140 -4.140 0.000) 5.855 2.574 ( 4.140 4.140 0.000) 5.855 2.752 ( -1.808 -1.808 0.000) 2.557 2.752 ( 1.808 1.808 0.000) 2.557 3.440 ( -2.573 -2.573 -0.000) 3.638 3.440 ( 2.573 2.573 0.000) 3.638 3.470 ( -1.043 -1.043 0.000) 1.475 3.470 ( 1.043 1.043 0.000) 1.475 3.757 ( -3.217 -3.217 0.000) 4.550 3.757 ( 3.217 3.217 0.000) 4.550 4.168 ( -2.813 -2.813 -0.000) 3.978 4.168 ( 2.813 2.813 -0.000) 3.978 4.199 ( -4.997 -4.997 0.000) 7.067 4.199 ( 4.997 4.997 0.000) 7.067 5.147 ( -0.084 -0.084 0.000) 0.118 5.147 ( 0.084 0.084 0.000) 0.118 5.435 ( -3.572 -3.572 0.000) 5.051 5.435 ( 3.572 3.572 0.000) 5.051 5.810 ( -1.083 -1.083 0.000) 1.532 5.810 ( 1.083 1.083 0.000) 1.532 5.903 ( -0.685 -0.685 0.000) 0.968 5.903 ( 0.685 0.685 0.000) 0.968 6.283 ( -3.374 -3.374 0.000) 4.772 6.283 ( 3.374 3.374 0.000) 4.772 6.536 ( -0.042 -0.042 0.000) 0.060 6.536 ( 0.042 0.042 0.000) 0.060 7.468 ( -1.560 -1.560 0.000) 2.206 7.468 ( 1.560 1.560 0.000) 2.206 7.513 ( -0.986 -0.986 0.000) 1.394 7.513 ( 0.986 0.986 0.000) 1.394 7.916 ( -1.850 -1.850 0.000) 2.617 7.916 ( 1.850 1.850 0.000) 2.617 7.946 ( -4.384 -4.384 0.000) 6.199 7.946 ( 4.384 4.384 0.000) 6.199 8.394 ( -4.398 -4.398 -0.000) 6.219 8.394 ( 4.398 4.398 0.000) 6.219 8.475 ( -0.733 -0.733 0.000) 1.036 8.475 ( 0.733 0.733 0.000) 1.036 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.390 ( 21.511 0.000 -0.000) 21.511 1.500 ( 22.854 0.000 -0.000) 22.854 2.191 ( -5.246 -0.000 0.000) 5.246 2.355 ( 15.655 0.000 -0.000) 15.655 2.617 ( -5.680 -0.000 0.000) 5.680 2.704 ( 9.251 0.000 -0.000) 9.251 2.794 ( -1.086 -0.000 0.000) 1.086 2.961 ( -2.766 -0.000 0.000) 2.766 2.997 ( -0.032 -0.000 0.000) 0.032 3.199 ( -0.187 -0.000 0.000) 0.187 3.286 ( 0.910 0.000 -0.000) 0.910 3.477 ( -10.587 -0.000 0.000) 10.587 3.650 ( -11.534 -0.000 0.000) 11.534 3.901 ( 9.679 0.000 -0.000) 9.679 4.123 ( -1.575 -0.000 0.000) 1.575 4.216 ( -3.840 -0.000 0.000) 3.840 4.330 ( -4.916 -0.000 0.000) 4.916 4.427 ( 2.211 0.000 -0.000) 2.211 5.197 ( 0.912 0.000 -0.000) 0.912 5.280 ( -1.602 -0.000 0.000) 1.602 5.658 ( 3.261 0.000 -0.000) 3.261 5.683 ( 0.320 0.000 -0.000) 0.320 5.798 ( 0.061 0.000 -0.000) 0.061 5.839 ( 1.152 0.000 -0.000) 1.152 5.915 ( 5.253 0.000 -0.000) 5.253 6.020 ( -1.149 -0.000 0.000) 1.149 6.113 ( 9.059 0.000 -0.000) 9.059 6.406 ( -1.228 -0.000 0.000) 1.228 6.521 ( -2.548 -0.000 0.000) 2.548 6.571 ( -2.298 -0.000 0.000) 2.298 7.141 ( 2.080 0.000 -0.000) 2.080 7.298 ( 7.275 0.000 -0.000) 7.275 7.326 ( -8.327 -0.000 0.000) 8.327 7.554 ( -1.714 -0.000 0.000) 1.714 7.656 ( 1.167 0.000 -0.000) 1.167 7.697 ( -1.850 -0.000 0.000) 1.850 7.909 ( -8.310 -0.000 0.000) 8.310 8.035 ( 7.171 0.000 -0.000) 7.171 8.265 ( -5.106 -0.000 0.000) 5.106 8.477 ( 0.998 0.000 -0.000) 0.998 8.586 ( 1.512 0.000 -0.000) 1.512 8.833 ( -3.978 -0.000 0.000) 3.978 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.707 ( 18.009 -2.367 -0.000) 18.164 1.847 ( 19.634 -3.885 -0.000) 20.014 2.110 ( -1.854 3.881 0.000) 4.301 2.466 ( -3.037 2.551 0.000) 3.966 2.530 ( -2.240 -2.113 0.000) 3.079 2.713 ( -3.332 2.957 0.000) 4.455 2.797 ( -0.780 -0.442 0.000) 0.897 2.933 ( -6.233 -1.290 0.000) 6.365 2.998 ( 2.146 -3.238 -0.000) 3.884 3.208 ( -1.564 1.511 0.000) 2.175 3.315 ( -3.619 -1.997 0.000) 4.133 3.438 ( -0.837 -2.109 -0.000) 2.268 3.533 ( 1.899 -6.089 -0.000) 6.379 4.008 ( 4.784 3.594 -0.000) 5.984 4.097 ( 0.472 2.916 0.000) 2.954 4.134 ( -4.199 1.487 0.000) 4.454 4.292 ( -1.383 -2.676 -0.000) 3.012 4.423 ( -1.156 1.694 0.000) 2.051 5.210 ( 2.290 0.873 -0.000) 2.451 5.267 ( 0.195 1.246 0.000) 1.261 5.633 ( 5.750 6.273 0.000) 8.509 5.709 ( 1.005 3.205 0.000) 3.359 5.809 ( 1.891 0.288 -0.000) 1.913 5.838 ( 0.980 1.858 0.000) 2.100 5.967 ( 4.895 2.707 -0.000) 5.593 6.008 ( 2.085 2.696 0.000) 3.408 6.250 ( 6.523 -2.978 -0.000) 7.171 6.414 ( 0.800 -1.903 -0.000) 2.064 6.494 ( -3.126 0.858 0.000) 3.242 6.518 ( -1.508 1.564 0.000) 2.172 7.173 ( -0.925 -2.300 -0.000) 2.480 7.241 ( -7.196 -4.955 0.000) 8.737 7.384 ( 3.340 -0.651 -0.000) 3.403 7.506 ( -3.845 0.421 0.000) 3.868 7.652 ( -5.323 -4.535 0.000) 6.993 7.669 ( -5.336 -3.073 0.000) 6.158 7.872 ( 0.593 -2.677 -0.000) 2.742 8.090 ( -3.154 1.558 0.000) 3.518 8.260 ( 7.956 -0.217 -0.000) 7.959 8.474 ( 0.750 2.586 0.000) 2.693 8.609 ( 0.800 -0.869 -0.000) 1.181 8.739 ( -4.749 2.903 0.000) 5.566 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.714 ( 18.107 0.000 2.994) 18.353 1.852 ( 19.217 0.000 4.199) 19.671 2.144 ( -0.953 -0.000 0.340) 1.012 2.410 ( -2.533 -0.000 -3.945) 4.688 2.574 ( -3.701 -0.000 3.108) 4.833 2.741 ( -4.224 -0.000 -1.985) 4.667 2.772 ( -0.172 -0.000 -2.227) 2.233 2.917 ( -3.855 -0.000 2.554) 4.624 3.016 ( 0.153 0.000 3.616) 3.619 3.212 ( 0.112 0.000 0.206) 0.235 3.304 ( -10.163 -0.000 -0.957) 10.208 3.440 ( 6.018 0.000 0.998) 6.100 3.494 ( 0.051 0.000 2.899) 2.899 3.993 ( 3.425 0.000 -3.428) 4.846 4.085 ( 1.627 -0.000 -4.944) 5.205 4.197 ( -1.511 0.000 2.880) 3.252 4.246 ( -3.513 -0.000 -1.113) 3.685 4.435 ( -1.090 -0.000 0.102) 1.095 5.220 ( 1.731 0.000 0.492) 1.800 5.267 ( 0.751 -0.000 -1.147) 1.370 5.665 ( 2.868 -0.000 -3.647) 4.640 5.747 ( 3.379 0.000 2.728) 4.343 5.817 ( 1.466 0.000 1.231) 1.915 5.863 ( 2.175 0.000 1.246) 2.507 5.968 ( 2.804 -0.000 -3.485) 4.473 6.033 ( 3.949 0.000 1.257) 4.144 6.243 ( 6.846 0.000 1.229) 6.956 6.360 ( -1.447 -0.000 -3.612) 3.891 6.488 ( -1.158 -0.000 -0.515) 1.267 6.594 ( -1.661 0.000 6.188) 6.407 7.170 ( -0.860 0.000 1.568) 1.788 7.224 ( -7.015 -0.000 3.170) 7.697 7.342 ( 1.576 -0.000 -3.198) 3.565 7.527 ( -1.326 -0.000 -0.865) 1.583 7.610 ( -3.947 -0.000 1.942) 4.399 7.649 ( -6.986 -0.000 -0.127) 6.988 7.845 ( -1.690 -0.000 -0.972) 1.949 8.138 ( 0.716 0.000 4.668) 4.722 8.246 ( 5.587 0.000 -1.556) 5.799 8.494 ( 1.233 0.000 0.128) 1.240 8.585 ( 0.655 -0.000 -2.281) 2.373 8.761 ( -5.252 -0.000 -0.073) 5.253 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.948 ( 8.861 1.810 0.000) 9.044 1.948 ( 1.810 8.861 0.000) 9.044 2.219 ( 14.270 -6.109 -0.000) 15.522 2.219 ( -6.109 14.270 0.000) 15.522 2.620 ( -1.960 -3.238 0.000) 3.785 2.620 ( -3.238 -1.960 0.000) 3.785 2.829 ( -1.488 -7.060 -0.000) 7.215 2.829 ( -7.060 -1.488 0.000) 7.215 3.105 ( -0.327 -4.372 0.000) 4.384 3.105 ( -4.372 -0.327 0.000) 4.384 3.355 ( -2.659 -4.365 0.000) 5.111 3.355 ( -4.365 -2.659 0.000) 5.111 3.828 ( 11.632 -6.727 -0.000) 13.437 3.828 ( -6.727 11.632 0.000) 13.437 4.098 ( 2.704 2.310 0.000) 3.557 4.098 ( 2.310 2.704 0.000) 3.557 4.355 ( -0.101 -1.355 0.000) 1.359 4.355 ( -1.355 -0.101 0.000) 1.359 5.240 ( 2.639 0.824 -0.000) 2.765 5.240 ( 0.824 2.639 0.000) 2.765 5.658 ( 5.844 4.916 0.000) 7.637 5.658 ( 4.916 5.844 0.000) 7.637 5.825 ( 1.225 1.174 0.000) 1.697 5.825 ( 1.174 1.225 0.000) 1.697 5.993 ( 4.080 3.851 0.000) 5.611 5.993 ( 3.851 4.080 0.000) 5.611 6.385 ( 1.408 -1.767 0.000) 2.260 6.385 ( -1.767 1.408 0.000) 2.260 6.476 ( 0.096 -0.509 0.000) 0.518 6.476 ( -0.509 0.096 0.000) 0.518 7.205 ( -3.613 -4.163 0.000) 5.512 7.205 ( -4.163 -3.613 0.000) 5.512 7.441 ( -1.270 -1.984 0.000) 2.355 7.441 ( -1.984 -1.270 0.000) 2.355 7.647 ( -6.080 -6.147 0.000) 8.645 7.647 ( -6.147 -6.080 0.000) 8.645 7.972 ( 0.862 -1.106 0.000) 1.403 7.972 ( -1.106 0.862 0.000) 1.403 8.402 ( 4.776 2.127 0.000) 5.228 8.402 ( 2.127 4.776 0.000) 5.228 8.646 ( 0.616 -1.918 0.000) 2.014 8.646 ( -1.918 0.616 0.000) 2.014 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.943 ( 12.076 1.017 -1.339) 12.193 2.095 ( 8.139 4.059 2.328) 9.388 2.165 ( 10.389 -2.114 1.008) 10.649 2.364 ( -4.546 2.637 -3.308) 6.210 2.499 ( -1.850 2.721 -2.251) 3.986 2.655 ( -4.696 0.325 0.054) 4.707 2.760 ( -2.270 -4.202 1.904) 5.141 2.850 ( -6.517 0.336 4.147) 7.731 3.016 ( -4.352 -7.501 3.927) 9.520 3.122 ( -10.859 -1.290 1.515) 11.039 3.274 ( 1.616 -1.996 -1.824) 3.150 3.365 ( -4.535 0.537 0.105) 4.568 3.735 ( 11.715 -4.957 0.840) 12.749 3.975 ( -0.252 4.961 -0.484) 4.991 4.099 ( 1.684 2.057 -4.045) 4.840 4.154 ( 0.410 3.363 0.214) 3.394 4.267 ( 2.557 -1.666 -2.652) 4.043 4.400 ( -2.846 0.163 1.668) 3.303 5.247 ( 2.385 0.562 -0.006) 2.450 5.269 ( 0.683 1.345 -0.421) 1.566 5.683 ( 4.873 4.400 -4.322) 7.860 5.757 ( 3.607 4.285 1.588) 5.822 5.834 ( 0.720 0.487 1.607) 1.827 5.888 ( 2.143 0.927 3.518) 4.223 6.010 ( 3.822 2.033 -2.660) 5.081 6.077 ( 5.754 4.215 0.625) 7.160 6.308 ( 2.332 -0.897 -2.383) 3.453 6.382 ( -0.698 -2.794 -3.571) 4.588 6.470 ( -0.019 1.063 1.889) 2.168 6.552 ( -1.816 1.216 5.468) 5.888 7.139 ( -2.433 -1.575 1.117) 3.106 7.197 ( -3.543 -3.325 2.163) 5.319 7.349 ( -2.593 -3.048 -1.990) 4.469 7.486 ( -4.870 -1.144 2.508) 5.596 7.546 ( -7.222 -4.574 -1.265) 8.642 7.600 ( -3.538 -2.730 2.309) 5.030 7.870 ( 1.762 -1.076 -4.899) 5.316 8.099 ( -1.056 2.039 6.553) 6.944 8.367 ( 7.298 0.227 -2.199) 7.626 8.499 ( 1.574 2.069 1.207) 2.866 8.598 ( 0.002 -1.414 -2.298) 2.698 8.669 ( -4.320 1.779 0.151) 4.674 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.914 ( 7.261 0.000 -4.650) 8.622 2.034 ( 2.318 -0.000 -9.986) 10.252 2.218 ( 8.696 0.000 5.581) 10.333 2.380 ( 4.184 0.000 4.488) 6.136 2.450 ( -4.913 -0.000 -6.572) 8.206 2.725 ( -1.964 0.000 5.020) 5.391 2.756 ( -0.937 0.000 2.044) 2.249 2.924 ( -4.330 0.000 5.512) 7.009 3.035 ( -7.299 -0.000 5.821) 9.336 3.130 ( -11.472 -0.000 1.580) 11.580 3.240 ( 4.112 0.000 -1.241) 4.295 3.366 ( -2.691 -0.000 0.062) 2.692 3.707 ( 2.529 0.000 -0.928) 2.694 3.951 ( 2.980 -0.000 -7.179) 7.773 4.036 ( 2.846 -0.000 -6.661) 7.243 4.111 ( 2.275 -0.000 -2.882) 3.672 4.325 ( 1.582 0.000 6.122) 6.323 4.418 ( -2.387 -0.000 1.671) 2.913 5.257 ( 2.001 0.000 0.714) 2.125 5.270 ( 1.590 0.000 -0.618) 1.706 5.647 ( 3.679 -0.000 -5.369) 6.509 5.827 ( 2.685 0.000 2.068) 3.389 5.862 ( 1.424 0.000 1.555) 2.108 5.942 ( 4.082 0.000 2.558) 4.817 5.979 ( 4.440 0.000 -1.858) 4.813 6.104 ( 5.134 0.000 -1.118) 5.254 6.262 ( -1.627 -0.000 -4.701) 4.974 6.335 ( 0.301 0.000 1.139) 1.178 6.480 ( 2.194 0.000 -0.311) 2.216 6.648 ( -3.590 0.000 4.526) 5.777 7.161 ( -1.681 -0.000 1.025) 1.969 7.207 ( -2.857 0.000 3.842) 4.788 7.334 ( -1.526 0.000 3.647) 3.953 7.446 ( -6.120 -0.000 -2.344) 6.554 7.516 ( -7.363 -0.000 -0.466) 7.378 7.642 ( -2.710 0.000 4.788) 5.502 7.794 ( 0.548 -0.000 -4.252) 4.288 8.195 ( -0.558 0.000 3.552) 3.595 8.359 ( 8.359 0.000 1.492) 8.491 8.506 ( 0.845 -0.000 -1.486) 1.710 8.543 ( -0.411 -0.000 -3.422) 3.447 8.701 ( -3.651 -0.000 1.876) 4.105 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.960 ( 2.958 2.958 -9.728) 10.589 2.061 ( -2.593 -2.593 -13.640) 14.125 2.297 ( -1.026 -1.026 -1.853) 2.353 2.345 ( 7.955 7.955 6.307) 12.897 2.552 ( 3.957 3.957 4.664) 7.285 2.605 ( 0.350 0.350 1.773) 1.841 2.818 ( -2.787 -2.787 3.862) 5.518 2.841 ( -1.560 -1.560 6.879) 7.224 3.003 ( -8.392 -8.392 4.781) 12.795 3.008 ( -5.828 -5.828 4.167) 9.236 3.286 ( 2.273 2.273 -0.477) 3.250 3.340 ( -1.017 -1.017 1.834) 2.331 3.715 ( -2.587 -2.587 -8.179) 8.960 3.981 ( 1.579 1.579 -10.504) 10.739 4.064 ( 0.347 0.347 -8.528) 8.542 4.144 ( 4.423 4.423 6.793) 9.234 4.319 ( 2.956 2.956 2.665) 4.957 4.407 ( -2.168 -2.168 3.644) 4.763 5.274 ( 1.293 1.293 0.184) 1.838 5.281 ( 0.910 0.910 0.353) 1.335 5.670 ( 3.698 3.698 -5.799) 7.809 5.834 ( 3.216 3.216 1.870) 4.918 5.882 ( 0.351 0.351 3.202) 3.240 5.971 ( 1.230 1.230 2.906) 3.387 6.027 ( 2.889 2.889 -1.226) 4.266 6.136 ( 4.517 4.517 -4.236) 7.665 6.290 ( 1.328 1.328 -1.742) 2.561 6.295 ( -3.269 -3.269 -3.646) 5.888 6.535 ( 0.846 0.846 3.554) 3.751 6.581 ( -1.008 -1.008 1.825) 2.315 7.169 ( 0.836 0.836 3.826) 4.004 7.173 ( -1.661 -1.661 1.305) 2.687 7.324 ( -3.718 -3.718 4.509) 6.927 7.414 ( -6.183 -6.183 -1.990) 8.967 7.432 ( -4.349 -4.349 0.830) 6.206 7.622 ( -1.013 -1.013 3.505) 3.787 7.808 ( 0.285 0.285 -4.702) 4.719 8.191 ( 1.405 1.405 3.765) 4.257 8.429 ( 2.740 2.740 1.987) 4.354 8.509 ( 0.622 0.622 -2.882) 3.013 8.544 ( -1.262 -1.262 -3.254) 3.712 8.661 ( 0.112 0.112 3.267) 3.271 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.784 ( -1.615 -0.000 -16.462) 16.542 1.793 ( -2.948 -0.000 -17.719) 17.962 2.263 ( -3.149 -0.000 -1.107) 3.338 2.524 ( 10.149 0.000 6.435) 12.017 2.587 ( 8.870 0.000 4.955) 10.160 2.735 ( -3.737 -0.000 2.862) 4.707 2.805 ( -0.130 0.000 3.304) 3.306 2.937 ( -3.897 -0.000 3.681) 5.361 3.009 ( -5.160 -0.000 5.496) 7.538 3.041 ( -7.827 -0.000 6.405) 10.114 3.298 ( 6.356 0.000 -5.214) 8.221 3.384 ( -0.338 0.000 5.067) 5.078 3.496 ( -7.190 -0.000 -13.311) 15.129 3.804 ( -0.857 -0.000 -13.388) 13.415 4.004 ( 1.183 0.000 1.043) 1.577 4.267 ( 6.946 0.000 5.187) 8.669 4.407 ( 0.211 0.000 3.024) 3.031 4.420 ( -1.443 0.000 2.215) 2.644 5.297 ( 1.578 0.000 1.030) 1.884 5.298 ( 1.338 0.000 1.466) 1.985 5.610 ( 2.637 -0.000 -6.356) 6.881 5.888 ( 3.700 0.000 0.155) 3.703 5.913 ( 2.107 0.000 1.368) 2.512 5.995 ( -1.326 -0.000 -0.014) 1.326 6.040 ( 6.991 0.000 -0.899) 7.049 6.131 ( 1.703 -0.000 -3.828) 4.190 6.185 ( 0.029 -0.000 -2.327) 2.327 6.276 ( -5.133 -0.000 -3.758) 6.362 6.559 ( 4.757 0.000 2.705) 5.472 6.627 ( -3.753 -0.000 2.607) 4.570 7.160 ( 0.960 -0.000 -2.386) 2.572 7.242 ( 0.307 0.000 2.254) 2.274 7.313 ( -5.899 -0.000 -1.592) 6.110 7.396 ( -2.867 0.000 5.312) 6.036 7.428 ( -5.915 -0.000 5.479) 8.062 7.645 ( -1.532 -0.000 -0.416) 1.588 7.763 ( 0.541 0.000 -0.563) 0.780 8.234 ( 1.242 0.000 1.265) 1.773 8.460 ( 1.083 -0.000 -2.274) 2.519 8.469 ( -0.638 -0.000 -2.831) 2.902 8.536 ( 2.531 0.000 5.522) 6.074 8.718 ( -0.145 0.000 3.262) 3.266 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.477 ( -0.000 -0.000 -21.513) 21.513 1.477 ( -0.000 -0.000 -21.513) 21.513 2.218 ( -0.000 -0.000 -3.179) 3.179 2.705 ( 0.000 0.000 1.280) 1.280 2.705 ( 0.000 0.000 1.280) 1.280 2.716 ( 0.000 0.000 5.074) 5.074 2.861 ( -0.000 -0.000 -15.321) 15.321 2.894 ( 0.000 0.000 9.572) 9.572 3.034 ( -0.000 -0.000 -18.503) 18.503 3.079 ( 0.000 0.000 7.012) 7.012 3.079 ( 0.000 0.000 7.012) 7.012 3.492 ( 0.000 0.000 9.219) 9.219 3.492 ( 0.000 0.000 9.219) 9.219 3.585 ( -0.000 -0.000 -13.975) 13.975 4.087 ( 0.000 0.000 8.337) 8.337 4.364 ( 0.000 0.000 0.333) 0.333 4.430 ( 0.000 0.000 0.397) 0.397 4.430 ( 0.000 0.000 0.397) 0.397 5.337 ( 0.000 0.000 2.455) 2.455 5.337 ( 0.000 0.000 2.455) 2.455 5.530 ( -0.000 -0.000 -7.008) 7.008 5.937 ( -0.000 -0.000 -3.241) 3.241 5.938 ( -0.000 -0.000 -0.563) 0.563 5.938 ( -0.000 -0.000 -0.563) 0.563 6.076 ( -0.000 -0.000 -3.760) 3.760 6.076 ( -0.000 -0.000 -3.760) 3.760 6.088 ( -0.000 -0.000 -10.895) 10.895 6.233 ( 0.000 0.000 6.396) 6.396 6.653 ( 0.000 0.000 3.907) 3.907 6.653 ( 0.000 0.000 3.907) 3.907 7.083 ( -0.000 -0.000 -7.232) 7.232 7.241 ( -0.000 -0.000 -2.765) 2.765 7.241 ( -0.000 -0.000 -2.765) 2.765 7.384 ( 0.000 0.000 1.437) 1.437 7.558 ( 0.000 0.000 11.880) 11.880 7.597 ( -0.000 -0.000 -3.985) 3.985 7.789 ( 0.000 0.000 3.215) 3.215 8.269 ( 0.000 0.000 2.440) 2.440 8.434 ( -0.000 -0.000 -0.822) 0.822 8.434 ( -0.000 -0.000 -0.822) 0.822 8.661 ( 0.000 0.000 7.031) 7.031 8.764 ( 0.000 0.000 2.437) 2.437 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 1.959 ( 17.208 0.000 -0.000) 17.208 2.098 ( 17.552 0.000 -0.000) 17.552 2.161 ( 3.868 0.000 -0.000) 3.868 2.442 ( -5.447 -0.000 0.000) 5.447 2.468 ( 0.328 0.000 -0.000) 0.328 2.702 ( -3.898 -0.000 0.000) 3.898 2.739 ( -7.371 -0.000 0.000) 7.371 2.821 ( -6.447 -0.000 0.000) 6.447 2.879 ( -7.832 -0.000 0.000) 7.832 3.104 ( -13.660 -0.000 0.000) 13.660 3.269 ( 2.230 0.000 -0.000) 2.230 3.379 ( -5.157 -0.000 0.000) 5.157 3.684 ( 17.806 0.000 -0.000) 17.806 4.045 ( -5.831 -0.000 0.000) 5.831 4.118 ( 3.846 0.000 -0.000) 3.846 4.193 ( 6.509 0.000 -0.000) 6.509 4.244 ( -1.030 -0.000 0.000) 1.030 4.409 ( -2.931 -0.000 0.000) 2.931 5.250 ( 2.332 0.000 -0.000) 2.332 5.283 ( 0.436 0.000 -0.000) 0.436 5.754 ( 2.995 0.000 -0.000) 2.995 5.777 ( 5.544 0.000 -0.000) 5.544 5.816 ( 0.213 0.000 -0.000) 0.213 5.872 ( 0.830 0.000 -0.000) 0.830 6.069 ( 5.183 0.000 -0.000) 5.183 6.088 ( 5.790 0.000 -0.000) 5.790 6.312 ( 3.743 0.000 -0.000) 3.743 6.405 ( 1.591 0.000 -0.000) 1.591 6.461 ( -2.930 -0.000 0.000) 2.930 6.506 ( -2.010 -0.000 0.000) 2.010 7.105 ( -3.102 -0.000 0.000) 3.102 7.152 ( -1.314 -0.000 0.000) 1.314 7.386 ( -3.850 -0.000 0.000) 3.850 7.426 ( -7.559 -0.000 0.000) 7.559 7.530 ( -4.511 -0.000 0.000) 4.511 7.551 ( -5.446 -0.000 0.000) 5.446 7.910 ( 5.390 0.000 -0.000) 5.390 8.054 ( -3.076 -0.000 0.000) 3.076 8.386 ( 8.559 0.000 -0.000) 8.559 8.503 ( 0.706 0.000 -0.000) 0.706 8.604 ( -0.428 -0.000 0.000) 0.428 8.682 ( -5.309 -0.000 0.000) 5.309 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 2.148 ( 8.734 7.064 0.000) 11.233 2.148 ( 7.064 8.734 0.000) 11.233 2.330 ( 8.290 -2.392 -0.000) 8.628 2.330 ( -2.392 8.290 0.000) 8.628 2.546 ( -0.263 -4.278 0.000) 4.286 2.546 ( -4.278 -0.263 0.000) 4.286 2.707 ( -2.601 -4.230 0.000) 4.965 2.707 ( -4.230 -2.601 0.000) 4.965 2.927 ( -3.433 -12.743 -0.000) 13.197 2.927 ( -12.743 -3.433 0.000) 13.197 3.315 ( 0.880 -1.363 0.000) 1.622 3.315 ( -1.363 0.880 0.000) 1.622 3.914 ( 4.346 0.925 0.000) 4.443 3.914 ( 0.925 4.346 0.000) 4.443 4.175 ( 3.483 1.972 0.000) 4.003 4.175 ( 1.972 3.483 0.000) 4.003 4.333 ( 1.193 -3.020 0.000) 3.247 4.333 ( -3.020 1.193 0.000) 3.247 5.277 ( 1.345 0.286 -0.000) 1.375 5.277 ( 0.286 1.345 0.000) 1.375 5.786 ( 2.756 2.320 0.000) 3.602 5.786 ( 2.320 2.756 0.000) 3.602 5.857 ( 1.494 1.132 0.000) 1.875 5.857 ( 1.132 1.494 0.000) 1.875 6.120 ( 4.273 4.154 0.000) 5.959 6.120 ( 4.154 4.273 0.000) 5.959 6.382 ( 0.691 -1.503 0.000) 1.654 6.382 ( -1.503 0.691 0.000) 1.654 6.463 ( 0.174 -0.664 0.000) 0.687 6.463 ( -0.664 0.174 0.000) 0.687 7.125 ( -0.590 -1.801 0.000) 1.895 7.125 ( -1.801 -0.590 0.000) 1.895 7.341 ( -4.935 -5.036 0.000) 7.050 7.341 ( -5.036 -4.935 0.000) 7.050 7.511 ( -2.757 -2.784 0.000) 3.918 7.511 ( -2.784 -2.757 0.000) 3.918 7.994 ( 1.585 0.977 0.000) 1.862 7.994 ( 0.977 1.585 0.000) 1.862 8.485 ( 2.518 1.805 0.000) 3.098 8.485 ( 1.805 2.518 0.000) 3.098 8.614 ( -0.734 -2.071 0.000) 2.197 8.614 ( -2.071 -0.734 0.000) 2.197 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 2.125 ( 9.599 0.000 -6.911) 11.828 2.219 ( 1.866 -0.000 -10.308) 10.476 2.295 ( 8.151 0.000 1.021) 8.215 2.359 ( 1.140 0.000 2.222) 2.497 2.512 ( 3.460 0.000 -0.248) 3.469 2.595 ( -4.504 -0.000 5.290) 6.948 2.710 ( -1.094 0.000 3.495) 3.662 2.788 ( -4.269 -0.000 3.732) 5.670 2.802 ( -8.458 -0.000 5.869) 10.295 2.921 ( -12.403 -0.000 2.683) 12.689 3.297 ( 2.018 0.000 -0.194) 2.027 3.327 ( -2.022 -0.000 0.075) 2.023 3.809 ( 2.517 -0.000 -7.035) 7.472 4.057 ( 4.714 0.000 6.570) 8.087 4.137 ( 2.057 -0.000 -5.796) 6.150 4.191 ( -0.009 -0.000 -5.837) 5.837 4.296 ( 3.425 0.000 2.770) 4.405 4.356 ( -3.481 -0.000 0.707) 3.552 5.279 ( 1.415 0.000 0.127) 1.420 5.287 ( 0.363 0.000 -0.025) 0.364 5.779 ( 3.643 0.000 -4.263) 5.608 5.824 ( 1.523 0.000 2.078) 2.576 5.840 ( -0.083 0.000 1.840) 1.842 5.928 ( 1.801 0.000 3.725) 4.138 6.088 ( 3.977 0.000 -3.697) 5.430 6.216 ( 6.981 0.000 1.440) 7.128 6.323 ( -1.616 -0.000 -4.275) 4.570 6.330 ( -0.699 -0.000 -3.606) 3.673 6.492 ( 1.242 0.000 2.566) 2.851 6.523 ( -2.436 0.000 5.078) 5.632 7.122 ( 1.520 0.000 2.693) 3.093 7.150 ( -0.457 0.000 1.890) 1.944 7.246 ( -6.228 -0.000 -1.248) 6.352 7.363 ( -7.506 -0.000 3.243) 8.176 7.427 ( -3.826 -0.000 -4.256) 5.723 7.554 ( -1.275 0.000 4.369) 4.551 7.896 ( 1.716 -0.000 -6.619) 6.838 8.121 ( 1.282 0.000 7.254) 7.367 8.449 ( 3.146 0.000 -2.238) 3.861 8.542 ( 2.396 0.000 0.452) 2.439 8.575 ( -0.989 -0.000 -2.397) 2.593 8.621 ( -3.365 -0.000 1.688) 3.764 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 2.019 ( -0.000 -0.000 -15.558) 15.558 2.019 ( -0.000 -0.000 -15.558) 15.558 2.255 ( -0.000 -0.000 -1.579) 1.579 2.528 ( 0.000 0.000 7.272) 7.272 2.635 ( 0.000 0.000 3.964) 3.964 2.635 ( 0.000 0.000 3.964) 3.964 2.721 ( 0.000 0.000 2.258) 2.258 2.846 ( 0.000 0.000 8.296) 8.296 2.846 ( 0.000 0.000 8.296) 8.296 2.874 ( 0.000 0.000 4.575) 4.575 3.326 ( 0.000 0.000 2.054) 2.054 3.326 ( 0.000 0.000 2.054) 2.054 3.674 ( -0.000 -0.000 -12.521) 12.521 4.002 ( -0.000 -0.000 -12.795) 12.795 4.074 ( -0.000 -0.000 -8.450) 8.450 4.225 ( 0.000 0.000 8.140) 8.140 4.363 ( 0.000 0.000 3.194) 3.194 4.363 ( 0.000 0.000 3.194) 3.194 5.294 ( 0.000 0.000 0.549) 0.549 5.294 ( 0.000 0.000 0.549) 0.549 5.727 ( -0.000 -0.000 -6.176) 6.176 5.885 ( 0.000 0.000 3.598) 3.598 5.885 ( 0.000 0.000 3.598) 3.598 5.975 ( 0.000 0.000 1.032) 1.032 6.105 ( 0.000 0.000 1.021) 1.021 6.218 ( -0.000 -0.000 -5.929) 5.929 6.218 ( -0.000 -0.000 -5.929) 5.929 6.320 ( -0.000 -0.000 -1.968) 1.968 6.549 ( 0.000 0.000 3.118) 3.118 6.549 ( 0.000 0.000 3.118) 3.118 7.192 ( 0.000 0.000 3.469) 3.469 7.209 ( 0.000 0.000 3.984) 3.984 7.209 ( 0.000 0.000 3.984) 3.984 7.328 ( -0.000 -0.000 -3.556) 3.556 7.339 ( 0.000 0.000 2.117) 2.117 7.605 ( 0.000 0.000 3.595) 3.595 7.819 ( -0.000 -0.000 -5.276) 5.276 8.217 ( 0.000 0.000 3.532) 3.532 8.474 ( 0.000 0.000 3.257) 3.257 8.517 ( -0.000 -0.000 -3.853) 3.853 8.517 ( -0.000 -0.000 -3.853) 3.853 8.662 ( 0.000 0.000 4.448) 4.448 ======================= 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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-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| 2.346 ( 0.000 0.000 0.000) 0.000 2.346 ( 0.000 0.000 0.000) 0.000 2.352 ( -0.000 -0.000 0.000) 0.000 2.352 ( 0.000 0.000 -0.000) 0.000 2.471 ( -0.000 -0.000 0.000) 0.000 2.471 ( 0.000 0.000 -0.000) 0.000 2.705 ( 0.000 0.000 -0.000) 0.000 2.705 ( 0.000 0.000 -0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 -0.000) 0.000 3.312 ( 0.000 0.000 -0.000) 0.000 3.954 ( 0.000 0.000 0.000) 0.000 3.954 ( 0.000 0.000 0.000) 0.000 4.233 ( 0.000 0.000 0.000) 0.000 4.233 ( 0.000 0.000 0.000) 0.000 4.307 ( -0.000 -0.000 0.000) 0.000 4.307 ( 0.000 0.000 -0.000) 0.000 5.289 ( 0.000 0.000 -0.000) 0.000 5.289 ( 0.000 0.000 -0.000) 0.000 5.814 ( 0.000 0.000 -0.000) 0.000 5.814 ( 0.000 0.000 -0.000) 0.000 5.884 ( 0.000 0.000 0.000) 0.000 5.884 ( 0.000 0.000 0.000) 0.000 6.198 ( 0.000 0.000 0.000) 0.000 6.198 ( 0.000 0.000 0.000) 0.000 6.357 ( 0.000 0.000 -0.000) 0.000 6.357 ( 0.000 0.000 -0.000) 0.000 6.471 ( 0.000 0.000 -0.000) 0.000 6.471 ( 0.000 0.000 -0.000) 0.000 7.126 ( 0.000 0.000 -0.000) 0.000 7.126 ( 0.000 0.000 -0.000) 0.000 7.236 ( 0.000 0.000 0.000) 0.000 7.236 ( 0.000 0.000 0.000) 0.000 7.473 ( 0.000 0.000 0.000) 0.000 7.473 ( 0.000 0.000 0.000) 0.000 8.019 ( 0.000 0.000 0.000) 0.000 8.019 ( 0.000 0.000 0.000) 0.000 8.522 ( 0.000 0.000 0.000) 0.000 8.522 ( 0.000 0.000 0.000) 0.000 8.585 ( 0.000 0.000 -0.000) 0.000 8.585 ( 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 10.0 750.180 750.180 508.539 0.000 -0.000 0.000 3/21504 20.0 164.270 164.270 166.598 0.000 -0.000 0.000 3/21504 30.0 63.988 63.988 66.452 0.000 -0.000 0.000 3/21504 40.0 33.995 33.995 35.530 0.000 -0.000 0.000 3/21504 50.0 21.314 21.314 22.416 0.000 -0.000 0.000 3/21504 60.0 14.858 14.858 15.717 0.000 -0.000 0.000 3/21504 70.0 11.154 11.154 11.854 0.000 -0.000 0.000 3/21504 80.0 8.836 8.836 9.422 0.000 -0.000 0.000 3/21504 90.0 7.284 7.284 7.785 0.000 -0.000 0.000 3/21504 100.0 6.186 6.186 6.622 0.000 -0.000 0.000 3/21504 110.0 5.376 5.376 5.760 0.000 -0.000 0.000 3/21504 120.0 4.755 4.755 5.098 0.000 -0.000 0.000 3/21504 130.0 4.266 4.266 4.575 0.000 -0.000 0.000 3/21504 140.0 3.871 3.871 4.152 0.000 -0.000 0.000 3/21504 150.0 3.545 3.545 3.802 0.000 -0.000 0.000 3/21504 160.0 3.272 3.272 3.509 0.000 0.000 0.000 3/21504 170.0 3.040 3.040 3.260 0.000 0.000 0.000 3/21504 180.0 2.840 2.840 3.045 0.000 0.000 0.000 3/21504 190.0 2.665 2.665 2.857 0.000 0.000 0.000 3/21504 200.0 2.512 2.512 2.692 0.000 0.000 0.000 3/21504 210.0 2.376 2.376 2.546 0.000 0.000 0.000 3/21504 220.0 2.254 2.254 2.416 0.000 0.000 0.000 3/21504 230.0 2.145 2.145 2.298 0.000 0.000 0.000 3/21504 240.0 2.046 2.046 2.192 0.000 0.000 0.000 3/21504 250.0 1.957 1.957 2.096 0.000 0.000 0.000 3/21504 260.0 1.875 1.875 2.008 0.000 0.000 0.000 3/21504 270.0 1.799 1.799 1.927 0.000 0.000 0.000 3/21504 280.0 1.730 1.730 1.853 0.000 0.000 0.000 3/21504 290.0 1.666 1.666 1.784 0.000 0.000 0.000 3/21504 300.0 1.607 1.607 1.720 0.000 0.000 0.000 3/21504 310.0 1.552 1.552 1.661 0.000 0.000 0.000 3/21504 320.0 1.501 1.501 1.606 0.000 0.000 0.000 3/21504 330.0 1.453 1.453 1.555 0.000 0.000 0.000 3/21504 340.0 1.408 1.408 1.507 0.000 0.000 0.000 3/21504 350.0 1.366 1.366 1.462 0.000 0.000 0.000 3/21504 360.0 1.326 1.326 1.419 0.000 0.000 0.000 3/21504 370.0 1.289 1.289 1.379 0.000 0.000 0.000 3/21504 380.0 1.253 1.253 1.341 0.000 0.000 0.000 3/21504 390.0 1.220 1.220 1.305 0.000 0.000 0.000 3/21504 400.0 1.188 1.188 1.271 0.000 0.000 0.000 3/21504 410.0 1.158 1.158 1.239 0.000 0.000 0.000 3/21504 420.0 1.130 1.130 1.209 0.000 0.000 0.000 3/21504 430.0 1.103 1.103 1.180 0.000 0.000 0.000 3/21504 440.0 1.077 1.077 1.152 0.000 0.000 0.000 3/21504 450.0 1.053 1.053 1.126 0.000 0.000 0.000 3/21504 460.0 1.029 1.029 1.101 0.000 0.000 0.000 3/21504 470.0 1.007 1.007 1.077 0.000 0.000 0.000 3/21504 480.0 0.985 0.985 1.054 0.000 0.000 0.000 3/21504 490.0 0.965 0.965 1.032 0.000 0.000 0.000 3/21504 500.0 0.945 0.945 1.010 0.000 0.000 0.000 3/21504 510.0 0.926 0.926 0.990 0.000 0.000 0.000 3/21504 520.0 0.908 0.908 0.971 0.000 0.000 0.000 3/21504 530.0 0.890 0.890 0.952 0.000 0.000 0.000 3/21504 540.0 0.873 0.873 0.934 0.000 0.000 0.000 3/21504 550.0 0.857 0.857 0.917 0.000 0.000 0.000 3/21504 560.0 0.842 0.842 0.900 0.000 0.000 0.000 3/21504 570.0 0.827 0.827 0.884 0.000 0.000 0.000 3/21504 580.0 0.812 0.812 0.869 0.000 0.000 0.000 3/21504 590.0 0.798 0.798 0.854 0.000 0.000 0.000 3/21504 600.0 0.785 0.785 0.839 0.000 0.000 0.000 3/21504 610.0 0.772 0.772 0.825 0.000 0.000 0.000 3/21504 620.0 0.759 0.759 0.812 0.000 0.000 0.000 3/21504 630.0 0.747 0.747 0.799 0.000 0.000 0.000 3/21504 640.0 0.735 0.735 0.786 0.000 0.000 0.000 3/21504 650.0 0.724 0.724 0.774 0.000 0.000 0.000 3/21504 660.0 0.712 0.712 0.762 0.000 0.000 0.000 3/21504 670.0 0.702 0.702 0.750 0.000 0.000 0.000 3/21504 680.0 0.691 0.691 0.739 0.000 0.000 0.000 3/21504 690.0 0.681 0.681 0.728 0.000 0.000 0.000 3/21504 700.0 0.671 0.671 0.718 0.000 0.000 0.000 3/21504 710.0 0.662 0.662 0.708 0.000 0.000 0.000 3/21504 720.0 0.653 0.653 0.698 0.000 0.000 0.000 3/21504 730.0 0.643 0.643 0.688 0.000 0.000 0.000 3/21504 740.0 0.635 0.635 0.679 0.000 0.000 0.000 3/21504 750.0 0.626 0.626 0.669 0.000 0.000 0.000 3/21504 760.0 0.618 0.618 0.661 0.000 0.000 0.000 3/21504 770.0 0.610 0.610 0.652 0.000 0.000 0.000 3/21504 780.0 0.602 0.602 0.643 0.000 0.000 0.000 3/21504 790.0 0.594 0.594 0.635 0.000 0.000 0.000 3/21504 800.0 0.587 0.587 0.627 0.000 0.000 0.000 3/21504 810.0 0.579 0.579 0.619 0.000 0.000 0.000 3/21504 820.0 0.572 0.572 0.612 0.000 0.000 0.000 3/21504 830.0 0.565 0.565 0.604 0.000 0.000 0.000 3/21504 840.0 0.559 0.559 0.597 0.000 0.000 0.000 3/21504 850.0 0.552 0.552 0.590 0.000 0.000 0.000 3/21504 860.0 0.546 0.546 0.583 0.000 0.000 0.000 3/21504 870.0 0.539 0.539 0.576 0.000 0.000 0.000 3/21504 880.0 0.533 0.533 0.570 0.000 0.000 0.000 3/21504 890.0 0.527 0.527 0.563 0.000 0.000 0.000 3/21504 900.0 0.521 0.521 0.557 0.000 0.000 0.000 3/21504 910.0 0.515 0.515 0.551 0.000 0.000 0.000 3/21504 920.0 0.510 0.510 0.545 0.000 0.000 0.000 3/21504 930.0 0.504 0.504 0.539 0.000 0.000 0.000 3/21504 940.0 0.499 0.499 0.533 0.000 0.000 0.000 3/21504 950.0 0.494 0.494 0.528 0.000 0.000 0.000 3/21504 960.0 0.488 0.488 0.522 0.000 0.000 0.000 3/21504 970.0 0.483 0.483 0.517 0.000 0.000 0.000 3/21504 980.0 0.478 0.478 0.511 0.000 0.000 0.000 3/21504 990.0 0.474 0.474 0.506 0.000 0.000 0.000 3/21504 1000.0 0.469 0.469 0.501 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 09:30:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|