----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:24:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/nmc (137) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.681842160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.681842160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.240351160000000 Atomic positions (fractional): *1 Ba 0.25415033202807 0.00000000000000 0.29358668251889 137.327 2 Ba 0.50000000000000 0.75415033202807 0.79358668251889 137.327 3 Ba 0.50000000000000 0.24584966797193 0.79358668251889 137.327 4 Ba 0.74584966797193 0.00000000000000 0.29358668251889 137.327 5 Ba 0.75415033202807 0.50000000000000 0.20641331748111 137.327 6 Ba 0.00000000000000 0.25415033202807 0.70641331748111 137.327 7 Ba 0.00000000000000 0.74584966797193 0.70641331748111 137.327 8 Ba 0.24584966797193 0.50000000000000 0.20641331748111 137.327 *9 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 *11 F 0.27749055967005 0.72250944032995 0.50000000000000 18.998 12 F 0.27749055967005 0.27749055967005 0.50000000000000 18.998 *13 F 0.50000000000000 0.00000000000000 0.53269168766902 18.998 14 F 0.50000000000000 0.00000000000000 0.03269168766902 18.998 15 F 0.72250944032995 0.27749055967005 0.50000000000000 18.998 16 F 0.72250944032995 0.72250944032995 0.50000000000000 18.998 17 F 0.77749055967005 0.77749055967005 0.00000000000000 18.998 18 F 0.77749055967005 0.22250944032995 0.00000000000000 18.998 19 F 0.00000000000000 0.50000000000000 0.96730831233098 18.998 20 F 0.00000000000000 0.50000000000000 0.46730831233098 18.998 21 F 0.22250944032995 0.77749055967005 0.00000000000000 18.998 22 F 0.22250944032995 0.22250944032995 0.00000000000000 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.681842160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.681842160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.240351160000000 Atomic positions (fractional): *1 Ba 0.25415033202807 0.00000000000000 0.29358668251889 137.327 > 1 2 Ba 0.50000000000000 0.75415033202807 0.79358668251889 137.327 > 2 3 Ba 0.50000000000000 0.24584966797193 0.79358668251889 137.327 > 3 4 Ba 0.74584966797193 0.00000000000000 0.29358668251889 137.327 > 4 5 Ba 0.75415033202807 0.50000000000000 0.20641331748111 137.327 > 5 6 Ba 0.00000000000000 0.25415033202807 0.70641331748111 137.327 > 6 7 Ba 0.00000000000000 0.74584966797193 0.70641331748111 137.327 > 7 8 Ba 0.24584966797193 0.50000000000000 0.20641331748111 137.327 > 8 *9 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 9 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 10 *11 F 0.27749055967005 0.72250944032995 0.50000000000000 18.998 > 11 12 F 0.27749055967005 0.27749055967005 0.50000000000000 18.998 > 12 *13 F 0.50000000000000 0.00000000000000 0.53269168766902 18.998 > 13 14 F 0.50000000000000 0.00000000000000 0.03269168766902 18.998 > 14 15 F 0.72250944032995 0.27749055967005 0.50000000000000 18.998 > 15 16 F 0.72250944032995 0.72250944032995 0.50000000000000 18.998 > 16 17 F 0.77749055967005 0.77749055967005 0.00000000000000 18.998 > 17 18 F 0.77749055967005 0.22250944032995 0.00000000000000 18.998 > 18 19 F 0.00000000000000 0.50000000000000 0.96730831233098 18.998 > 19 20 F 0.00000000000000 0.50000000000000 0.46730831233098 18.998 > 20 21 F 0.22250944032995 0.77749055967005 0.00000000000000 18.998 > 21 22 F 0.22250944032995 0.22250944032995 0.00000000000000 18.998 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.681842160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.681842160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.480702320000001 Atomic positions (fractional): *1 Ba 0.25415033202807 0.00000000000000 0.14679334125945 137.327 > 1 2 Ba 0.25415033202807 0.00000000000000 0.64679334125945 137.327 > 1 3 Ba 0.50000000000000 0.75415033202807 0.39679334125945 137.327 > 2 4 Ba 0.50000000000000 0.75415033202807 0.89679334125945 137.327 > 2 5 Ba 0.50000000000000 0.24584966797193 0.39679334125945 137.327 > 3 6 Ba 0.50000000000000 0.24584966797193 0.89679334125945 137.327 > 3 7 Ba 0.74584966797193 0.00000000000000 0.14679334125945 137.327 > 4 8 Ba 0.74584966797193 0.00000000000000 0.64679334125945 137.327 > 4 9 Ba 0.75415033202807 0.50000000000000 0.10320665874055 137.327 > 5 10 Ba 0.75415033202807 0.50000000000000 0.60320665874055 137.327 > 5 11 Ba 0.00000000000000 0.25415033202807 0.35320665874055 137.327 > 6 12 Ba 0.00000000000000 0.25415033202807 0.85320665874055 137.327 > 6 13 Ba 0.00000000000000 0.74584966797193 0.35320665874055 137.327 > 7 14 Ba 0.00000000000000 0.74584966797193 0.85320665874055 137.327 > 7 15 Ba 0.24584966797193 0.50000000000000 0.10320665874055 137.327 > 8 16 Ba 0.24584966797193 0.50000000000000 0.60320665874055 137.327 > 8 *17 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 9 18 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 9 19 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 10 20 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 10 *21 F 0.27749055967005 0.72250944032995 0.25000000000000 18.998 > 11 22 F 0.27749055967005 0.72250944032995 0.75000000000000 18.998 > 11 23 F 0.27749055967005 0.27749055967005 0.25000000000000 18.998 > 12 24 F 0.27749055967005 0.27749055967005 0.75000000000000 18.998 > 12 *25 F 0.50000000000000 0.00000000000000 0.26634584383451 18.998 > 13 26 F 0.50000000000000 0.00000000000000 0.76634584383451 18.998 > 13 27 F 0.50000000000000 0.00000000000000 0.01634584383451 18.998 > 14 28 F 0.50000000000000 0.00000000000000 0.51634584383451 18.998 > 14 29 F 0.72250944032995 0.27749055967005 0.25000000000000 18.998 > 15 30 F 0.72250944032995 0.27749055967005 0.75000000000000 18.998 > 15 31 F 0.72250944032995 0.72250944032995 0.25000000000000 18.998 > 16 32 F 0.72250944032995 0.72250944032995 0.75000000000000 18.998 > 16 33 F 0.77749055967005 0.77749055967005 0.00000000000000 18.998 > 17 34 F 0.77749055967005 0.77749055967005 0.50000000000000 18.998 > 17 35 F 0.77749055967005 0.22250944032995 0.00000000000000 18.998 > 18 36 F 0.77749055967005 0.22250944032995 0.50000000000000 18.998 > 18 37 F 0.00000000000000 0.50000000000000 0.48365415616549 18.998 > 19 38 F 0.00000000000000 0.50000000000000 0.98365415616549 18.998 > 19 39 F 0.00000000000000 0.50000000000000 0.23365415616549 18.998 > 20 40 F 0.00000000000000 0.50000000000000 0.73365415616549 18.998 > 20 41 F 0.22250944032995 0.77749055967005 0.00000000000000 18.998 > 21 42 F 0.22250944032995 0.77749055967005 0.50000000000000 18.998 > 21 43 F 0.22250944032995 0.22250944032995 0.00000000000000 18.998 > 22 44 F 0.22250944032995 0.22250944032995 0.50000000000000 18.998 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5920378 0.0000000 0.0000000 0.0000000 2.5920378 0.0000000 0.0000000 0.0000000 2.5269957 -------------------------- Born effective charges -------------------------- 1 Ba 2.6834635 0.0000000 -0.3576896 0.0000000 2.4477127 0.0000000 -0.2893374 0.0000000 2.4815480 2 Ba 2.4477127 0.0000000 0.0000000 0.0000000 2.6834635 -0.3576896 0.0000000 -0.2893374 2.4815480 3 Ba 2.4477127 0.0000000 0.0000000 0.0000000 2.6834635 0.3576896 0.0000000 0.2893374 2.4815480 4 Ba 2.6834635 0.0000000 0.3576896 0.0000000 2.4477127 0.0000000 0.2893374 0.0000000 2.4815480 5 Ba 2.6834635 0.0000000 0.3576896 0.0000000 2.4477127 0.0000000 0.2893374 0.0000000 2.4815480 6 Ba 2.4477127 0.0000000 0.0000000 0.0000000 2.6834635 0.3576896 0.0000000 0.2893374 2.4815480 7 Ba 2.4477127 0.0000000 0.0000000 0.0000000 2.6834635 -0.3576896 0.0000000 -0.2893374 2.4815480 8 Ba 2.6834635 0.0000000 -0.3576896 0.0000000 2.4477127 0.0000000 -0.2893374 0.0000000 2.4815480 9 O -2.4260379 0.0000000 0.0000000 0.0000000 -2.4260379 0.0000000 0.0000000 0.0000000 -1.9348147 10 O -2.4260379 0.0000000 0.0000000 0.0000000 -2.4260379 0.0000000 0.0000000 0.0000000 -1.9348147 11 F -1.2655546 0.0460630 -0.0948487 0.0460630 -1.2655546 -0.0948487 -0.1352030 -0.1352030 -1.3372457 12 F -1.2655546 -0.0460630 -0.0948487 -0.0460630 -1.2655546 0.0948487 -0.1352030 0.1352030 -1.3372457 13 F -1.4297184 0.0000000 0.0000000 0.0000000 -1.3443775 0.0000000 0.0000000 0.0000000 -1.3211972 14 F -1.3443775 0.0000000 0.0000000 0.0000000 -1.4297184 0.0000000 0.0000000 0.0000000 -1.3211972 15 F -1.2655546 0.0460630 0.0948487 0.0460630 -1.2655546 0.0948487 0.1352030 0.1352030 -1.3372457 16 F -1.2655546 -0.0460630 0.0948487 -0.0460630 -1.2655546 -0.0948487 0.1352030 -0.1352030 -1.3372457 17 F -1.2655546 -0.0460630 0.0948487 -0.0460630 -1.2655546 -0.0948487 0.1352030 -0.1352030 -1.3372457 18 F -1.2655546 0.0460630 0.0948487 0.0460630 -1.2655546 0.0948487 0.1352030 0.1352030 -1.3372457 19 F -1.4297184 0.0000000 0.0000000 0.0000000 -1.3443775 0.0000000 0.0000000 0.0000000 -1.3211972 20 F -1.3443775 0.0000000 0.0000000 0.0000000 -1.4297184 0.0000000 0.0000000 0.0000000 -1.3211972 21 F -1.2655546 0.0460630 -0.0948487 0.0460630 -1.2655546 -0.0948487 -0.1352030 -0.1352030 -1.3372457 22 F -1.2655546 -0.0460630 -0.0948487 -0.0460630 -1.2655546 0.0948487 -0.1352030 0.1352030 -1.3372457 ---------------------------------------------------------------------------- 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: 132/132 Permutation basis: 4422/4422 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 330 Number of blocks in projector: 336 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: 112 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 112 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 62 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 44 Use standard eigh solver. Tree of FC basis block matrices: - (330, 315), data: False |-- (44, 43), data: True |-- (62, 58), data: True |-- (112, 108), data: True |-- (112, 106), data: True ----- Solver_atoms: 1 -- 44 / 44 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 240 - Time: 0.074 Solver_block: 200 / 240 - Time: 0.095 Solver_block: 240 / 240 - Time: 0.044 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.218 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 132/132 Permutation basis: 4422/4422 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 330 Number of blocks in projector: 336 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: 112 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 112 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 62 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 44 Use standard eigh solver. Tree of FC basis block matrices: - (330, 315), data: False |-- (44, 43), data: True |-- (62, 58), data: True |-- (112, 108), data: True |-- (112, 106), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) 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 23:24:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:24:09]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/nmc (137) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.681842160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.681842160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.240351160000000 Atomic positions (fractional): 1 Ba 0.25415033202807 0.00000000000000 0.29358668251889 137.327 2 Ba 0.50000000000000 0.75415033202807 0.79358668251889 137.327 3 Ba 0.50000000000000 0.24584966797193 0.79358668251889 137.327 4 Ba 0.74584966797193 0.00000000000000 0.29358668251889 137.327 5 Ba 0.75415033202807 0.50000000000000 0.20641331748111 137.327 6 Ba 0.00000000000000 0.25415033202807 0.70641331748111 137.327 7 Ba 0.00000000000000 0.74584966797193 0.70641331748111 137.327 8 Ba 0.24584966797193 0.50000000000000 0.20641331748111 137.327 9 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 11 F 0.27749055967005 0.72250944032995 0.50000000000000 18.998 12 F 0.27749055967005 0.27749055967005 0.50000000000000 18.998 13 F 0.50000000000000 0.00000000000000 0.53269168766902 18.998 14 F 0.50000000000000 0.00000000000000 0.03269168766902 18.998 15 F 0.72250944032995 0.27749055967005 0.50000000000000 18.998 16 F 0.72250944032995 0.72250944032995 0.50000000000000 18.998 17 F 0.77749055967005 0.77749055967005 0.00000000000000 18.998 18 F 0.77749055967005 0.22250944032995 0.00000000000000 18.998 19 F 0.00000000000000 0.50000000000000 0.96730831233098 18.998 20 F 0.00000000000000 0.50000000000000 0.46730831233098 18.998 21 F 0.22250944032995 0.77749055967005 0.00000000000000 18.998 22 F 0.22250944032995 0.22250944032995 0.00000000000000 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.681842160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.681842160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.480702320000001 Atomic positions (fractional): 1 Ba 0.25415033202807 0.00000000000000 0.14679334125945 137.327 > 1 2 Ba 0.25415033202807 0.00000000000000 0.64679334125945 137.327 > 1 3 Ba 0.50000000000000 0.75415033202807 0.39679334125945 137.327 > 3 4 Ba 0.50000000000000 0.75415033202807 0.89679334125945 137.327 > 3 5 Ba 0.50000000000000 0.24584966797193 0.39679334125945 137.327 > 5 6 Ba 0.50000000000000 0.24584966797193 0.89679334125945 137.327 > 5 7 Ba 0.74584966797193 0.00000000000000 0.14679334125945 137.327 > 7 8 Ba 0.74584966797193 0.00000000000000 0.64679334125945 137.327 > 7 9 Ba 0.75415033202807 0.50000000000000 0.10320665874055 137.327 > 9 10 Ba 0.75415033202807 0.50000000000000 0.60320665874055 137.327 > 9 11 Ba 0.00000000000000 0.25415033202807 0.35320665874055 137.327 > 11 12 Ba 0.00000000000000 0.25415033202807 0.85320665874055 137.327 > 11 13 Ba 0.00000000000000 0.74584966797193 0.35320665874055 137.327 > 13 14 Ba 0.00000000000000 0.74584966797193 0.85320665874055 137.327 > 13 15 Ba 0.24584966797193 0.50000000000000 0.10320665874055 137.327 > 15 16 Ba 0.24584966797193 0.50000000000000 0.60320665874055 137.327 > 15 17 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 17 18 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 17 19 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 19 20 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 19 21 F 0.27749055967005 0.72250944032995 0.25000000000000 18.998 > 21 22 F 0.27749055967005 0.72250944032995 0.75000000000000 18.998 > 21 23 F 0.27749055967005 0.27749055967005 0.25000000000000 18.998 > 23 24 F 0.27749055967005 0.27749055967005 0.75000000000000 18.998 > 23 25 F 0.50000000000000 0.00000000000000 0.26634584383451 18.998 > 25 26 F 0.50000000000000 0.00000000000000 0.76634584383451 18.998 > 25 27 F 0.50000000000000 0.00000000000000 0.01634584383451 18.998 > 27 28 F 0.50000000000000 0.00000000000000 0.51634584383451 18.998 > 27 29 F 0.72250944032995 0.27749055967005 0.25000000000000 18.998 > 29 30 F 0.72250944032995 0.27749055967005 0.75000000000000 18.998 > 29 31 F 0.72250944032995 0.72250944032995 0.25000000000000 18.998 > 31 32 F 0.72250944032995 0.72250944032995 0.75000000000000 18.998 > 31 33 F 0.77749055967005 0.77749055967005 0.00000000000000 18.998 > 33 34 F 0.77749055967005 0.77749055967005 0.50000000000000 18.998 > 33 35 F 0.77749055967005 0.22250944032995 0.00000000000000 18.998 > 35 36 F 0.77749055967005 0.22250944032995 0.50000000000000 18.998 > 35 37 F 0.00000000000000 0.50000000000000 0.48365415616549 18.998 > 37 38 F 0.00000000000000 0.50000000000000 0.98365415616549 18.998 > 37 39 F 0.00000000000000 0.50000000000000 0.23365415616549 18.998 > 39 40 F 0.00000000000000 0.50000000000000 0.73365415616549 18.998 > 39 41 F 0.22250944032995 0.77749055967005 0.00000000000000 18.998 > 41 42 F 0.22250944032995 0.77749055967005 0.50000000000000 18.998 > 41 43 F 0.22250944032995 0.22250944032995 0.00000000000000 18.998 > 43 44 F 0.22250944032995 0.22250944032995 0.50000000000000 18.998 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5920378 0.0000000 0.0000000 0.0000000 2.5920378 0.0000000 0.0000000 0.0000000 2.5269957 -------------------------- Born effective charges -------------------------- 1 Ba 2.6834635 0.0000000 -0.3576896 0.0000000 2.4477127 0.0000000 -0.2893374 0.0000000 2.4815480 2 Ba 2.4477127 0.0000000 0.0000000 0.0000000 2.6834635 -0.3576896 0.0000000 -0.2893374 2.4815480 3 Ba 2.4477127 0.0000000 0.0000000 0.0000000 2.6834635 0.3576896 0.0000000 0.2893374 2.4815480 4 Ba 2.6834635 0.0000000 0.3576896 0.0000000 2.4477127 0.0000000 0.2893374 0.0000000 2.4815480 5 Ba 2.6834635 0.0000000 0.3576896 0.0000000 2.4477127 0.0000000 0.2893374 0.0000000 2.4815480 6 Ba 2.4477127 0.0000000 0.0000000 0.0000000 2.6834635 0.3576896 0.0000000 0.2893374 2.4815480 7 Ba 2.4477127 0.0000000 0.0000000 0.0000000 2.6834635 -0.3576896 0.0000000 -0.2893374 2.4815480 8 Ba 2.6834635 0.0000000 -0.3576896 0.0000000 2.4477127 0.0000000 -0.2893374 0.0000000 2.4815480 9 O -2.4260379 0.0000000 0.0000000 0.0000000 -2.4260379 0.0000000 0.0000000 0.0000000 -1.9348147 10 O -2.4260379 0.0000000 0.0000000 0.0000000 -2.4260379 0.0000000 0.0000000 0.0000000 -1.9348147 11 F -1.2655546 0.0460630 -0.0948487 0.0460630 -1.2655546 -0.0948487 -0.1352030 -0.1352030 -1.3372457 12 F -1.2655546 -0.0460630 -0.0948487 -0.0460630 -1.2655546 0.0948487 -0.1352030 0.1352030 -1.3372457 13 F -1.4297184 0.0000000 0.0000000 0.0000000 -1.3443775 0.0000000 0.0000000 0.0000000 -1.3211972 14 F -1.3443775 0.0000000 0.0000000 0.0000000 -1.4297184 0.0000000 0.0000000 0.0000000 -1.3211972 15 F -1.2655546 0.0460630 0.0948487 0.0460630 -1.2655546 0.0948487 0.1352030 0.1352030 -1.3372457 16 F -1.2655546 -0.0460630 0.0948487 -0.0460630 -1.2655546 -0.0948487 0.1352030 -0.1352030 -1.3372457 17 F -1.2655546 -0.0460630 0.0948487 -0.0460630 -1.2655546 -0.0948487 0.1352030 -0.1352030 -1.3372457 18 F -1.2655546 0.0460630 0.0948487 0.0460630 -1.2655546 0.0948487 0.1352030 0.1352030 -1.3372457 19 F -1.4297184 0.0000000 0.0000000 0.0000000 -1.3443775 0.0000000 0.0000000 0.0000000 -1.3211972 20 F -1.3443775 0.0000000 0.0000000 0.0000000 -1.4297184 0.0000000 0.0000000 0.0000000 -1.3211972 21 F -1.2655546 0.0460630 -0.0948487 0.0460630 -1.2655546 -0.0948487 -0.1352030 -0.1352030 -1.3372457 22 F -1.2655546 -0.0460630 -0.0948487 -0.0460630 -1.2655546 0.0948487 -0.1352030 0.1352030 -1.3372457 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, 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] Computing fc3[ 25, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (yxy) 0.00000002 (yxy) 0.00000002 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) 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 23:24:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:24:13]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/nmc (137) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.681842160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.681842160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.240351160000000 Atomic positions (fractional): 1 Ba 0.25415033202807 0.00000000000000 0.29358668251889 137.327 2 Ba 0.50000000000000 0.75415033202807 0.79358668251889 137.327 3 Ba 0.50000000000000 0.24584966797193 0.79358668251889 137.327 4 Ba 0.74584966797193 0.00000000000000 0.29358668251889 137.327 5 Ba 0.75415033202807 0.50000000000000 0.20641331748111 137.327 6 Ba 0.00000000000000 0.25415033202807 0.70641331748111 137.327 7 Ba 0.00000000000000 0.74584966797193 0.70641331748111 137.327 8 Ba 0.24584966797193 0.50000000000000 0.20641331748111 137.327 9 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 11 F 0.27749055967005 0.72250944032995 0.50000000000000 18.998 12 F 0.27749055967005 0.27749055967005 0.50000000000000 18.998 13 F 0.50000000000000 0.00000000000000 0.53269168766902 18.998 14 F 0.50000000000000 0.00000000000000 0.03269168766902 18.998 15 F 0.72250944032995 0.27749055967005 0.50000000000000 18.998 16 F 0.72250944032995 0.72250944032995 0.50000000000000 18.998 17 F 0.77749055967005 0.77749055967005 0.00000000000000 18.998 18 F 0.77749055967005 0.22250944032995 0.00000000000000 18.998 19 F 0.00000000000000 0.50000000000000 0.96730831233098 18.998 20 F 0.00000000000000 0.50000000000000 0.46730831233098 18.998 21 F 0.22250944032995 0.77749055967005 0.00000000000000 18.998 22 F 0.22250944032995 0.22250944032995 0.00000000000000 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.681842160000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.681842160000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.480702320000001 Atomic positions (fractional): 1 Ba 0.25415033202807 0.00000000000000 0.14679334125945 137.327 > 1 2 Ba 0.25415033202807 0.00000000000000 0.64679334125945 137.327 > 1 3 Ba 0.50000000000000 0.75415033202807 0.39679334125945 137.327 > 3 4 Ba 0.50000000000000 0.75415033202807 0.89679334125945 137.327 > 3 5 Ba 0.50000000000000 0.24584966797193 0.39679334125945 137.327 > 5 6 Ba 0.50000000000000 0.24584966797193 0.89679334125945 137.327 > 5 7 Ba 0.74584966797193 0.00000000000000 0.14679334125945 137.327 > 7 8 Ba 0.74584966797193 0.00000000000000 0.64679334125945 137.327 > 7 9 Ba 0.75415033202807 0.50000000000000 0.10320665874055 137.327 > 9 10 Ba 0.75415033202807 0.50000000000000 0.60320665874055 137.327 > 9 11 Ba 0.00000000000000 0.25415033202807 0.35320665874055 137.327 > 11 12 Ba 0.00000000000000 0.25415033202807 0.85320665874055 137.327 > 11 13 Ba 0.00000000000000 0.74584966797193 0.35320665874055 137.327 > 13 14 Ba 0.00000000000000 0.74584966797193 0.85320665874055 137.327 > 13 15 Ba 0.24584966797193 0.50000000000000 0.10320665874055 137.327 > 15 16 Ba 0.24584966797193 0.50000000000000 0.60320665874055 137.327 > 15 17 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 17 18 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 17 19 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 19 20 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 19 21 F 0.27749055967005 0.72250944032995 0.25000000000000 18.998 > 21 22 F 0.27749055967005 0.72250944032995 0.75000000000000 18.998 > 21 23 F 0.27749055967005 0.27749055967005 0.25000000000000 18.998 > 23 24 F 0.27749055967005 0.27749055967005 0.75000000000000 18.998 > 23 25 F 0.50000000000000 0.00000000000000 0.26634584383451 18.998 > 25 26 F 0.50000000000000 0.00000000000000 0.76634584383451 18.998 > 25 27 F 0.50000000000000 0.00000000000000 0.01634584383451 18.998 > 27 28 F 0.50000000000000 0.00000000000000 0.51634584383451 18.998 > 27 29 F 0.72250944032995 0.27749055967005 0.25000000000000 18.998 > 29 30 F 0.72250944032995 0.27749055967005 0.75000000000000 18.998 > 29 31 F 0.72250944032995 0.72250944032995 0.25000000000000 18.998 > 31 32 F 0.72250944032995 0.72250944032995 0.75000000000000 18.998 > 31 33 F 0.77749055967005 0.77749055967005 0.00000000000000 18.998 > 33 34 F 0.77749055967005 0.77749055967005 0.50000000000000 18.998 > 33 35 F 0.77749055967005 0.22250944032995 0.00000000000000 18.998 > 35 36 F 0.77749055967005 0.22250944032995 0.50000000000000 18.998 > 35 37 F 0.00000000000000 0.50000000000000 0.48365415616549 18.998 > 37 38 F 0.00000000000000 0.50000000000000 0.98365415616549 18.998 > 37 39 F 0.00000000000000 0.50000000000000 0.23365415616549 18.998 > 39 40 F 0.00000000000000 0.50000000000000 0.73365415616549 18.998 > 39 41 F 0.22250944032995 0.77749055967005 0.00000000000000 18.998 > 41 42 F 0.22250944032995 0.77749055967005 0.50000000000000 18.998 > 41 43 F 0.22250944032995 0.22250944032995 0.00000000000000 18.998 > 43 44 F 0.22250944032995 0.22250944032995 0.50000000000000 18.998 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.5920378 0.0000000 0.0000000 0.0000000 2.5920378 0.0000000 0.0000000 0.0000000 2.5269957 -------------------------- Born effective charges -------------------------- 1 Ba 2.6834635 0.0000000 -0.3576896 0.0000000 2.4477127 0.0000000 -0.2893374 0.0000000 2.4815480 2 Ba 2.4477127 0.0000000 0.0000000 0.0000000 2.6834635 -0.3576896 0.0000000 -0.2893374 2.4815480 3 Ba 2.4477127 0.0000000 0.0000000 0.0000000 2.6834635 0.3576896 0.0000000 0.2893374 2.4815480 4 Ba 2.6834635 0.0000000 0.3576896 0.0000000 2.4477127 0.0000000 0.2893374 0.0000000 2.4815480 5 Ba 2.6834635 0.0000000 0.3576896 0.0000000 2.4477127 0.0000000 0.2893374 0.0000000 2.4815480 6 Ba 2.4477127 0.0000000 0.0000000 0.0000000 2.6834635 0.3576896 0.0000000 0.2893374 2.4815480 7 Ba 2.4477127 0.0000000 0.0000000 0.0000000 2.6834635 -0.3576896 0.0000000 -0.2893374 2.4815480 8 Ba 2.6834635 0.0000000 -0.3576896 0.0000000 2.4477127 0.0000000 -0.2893374 0.0000000 2.4815480 9 O -2.4260379 0.0000000 0.0000000 0.0000000 -2.4260379 0.0000000 0.0000000 0.0000000 -1.9348147 10 O -2.4260379 0.0000000 0.0000000 0.0000000 -2.4260379 0.0000000 0.0000000 0.0000000 -1.9348147 11 F -1.2655546 0.0460630 -0.0948487 0.0460630 -1.2655546 -0.0948487 -0.1352030 -0.1352030 -1.3372457 12 F -1.2655546 -0.0460630 -0.0948487 -0.0460630 -1.2655546 0.0948487 -0.1352030 0.1352030 -1.3372457 13 F -1.4297184 0.0000000 0.0000000 0.0000000 -1.3443775 0.0000000 0.0000000 0.0000000 -1.3211972 14 F -1.3443775 0.0000000 0.0000000 0.0000000 -1.4297184 0.0000000 0.0000000 0.0000000 -1.3211972 15 F -1.2655546 0.0460630 0.0948487 0.0460630 -1.2655546 0.0948487 0.1352030 0.1352030 -1.3372457 16 F -1.2655546 -0.0460630 0.0948487 -0.0460630 -1.2655546 -0.0948487 0.1352030 -0.1352030 -1.3372457 17 F -1.2655546 -0.0460630 0.0948487 -0.0460630 -1.2655546 -0.0948487 0.1352030 -0.1352030 -1.3372457 18 F -1.2655546 0.0460630 0.0948487 0.0460630 -1.2655546 0.0948487 0.1352030 0.1352030 -1.3372457 19 F -1.4297184 0.0000000 0.0000000 0.0000000 -1.3443775 0.0000000 0.0000000 0.0000000 -1.3211972 20 F -1.3443775 0.0000000 0.0000000 0.0000000 -1.4297184 0.0000000 0.0000000 0.0000000 -1.3211972 21 F -1.2655546 0.0460630 -0.0948487 0.0460630 -1.2655546 -0.0948487 -0.1352030 -0.1352030 -1.3372457 22 F -1.2655546 -0.0460630 -0.0948487 -0.0460630 -1.2655546 0.0948487 -0.1352030 0.1352030 -1.3372457 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (yxy) 0.00000002 (yxy) 0.00000002 (yyx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 ... [ 6 6 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: 0.53, Number of G-points: 307, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/50) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 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 1.848 ( -0.000 0.000 0.000) 0.000 1.935 ( -0.000 0.000 0.000) 0.000 1.935 ( 0.000 -0.000 0.000) 0.000 1.940 ( 0.000 -0.000 0.000) 0.000 2.392 ( 0.000 0.000 0.000) 0.000 2.392 ( 0.000 0.000 -0.000) 0.000 2.510 ( 0.000 -0.000 0.000) 0.000 2.517 ( 0.000 0.000 0.000) 0.000 2.683 ( -0.000 0.000 -0.000) 0.000 2.845 ( -0.000 0.000 0.000) 0.000 2.845 ( 0.000 0.000 0.000) 0.000 3.036 ( 0.000 0.000 0.000) 0.000 3.036 ( 0.000 -0.000 -0.000) 0.000 3.155 ( 0.000 0.000 0.000) 0.000 3.650 ( 0.000 -0.000 0.000) 0.000 3.678 ( -0.000 0.000 0.000) 0.000 3.678 ( 0.000 -0.000 0.000) 0.000 3.715 ( 0.000 0.000 -0.000) 0.000 4.317 ( -0.000 0.000 0.000) 0.000 4.664 ( 0.000 -0.000 0.000) 0.000 4.713 ( 0.000 0.000 0.000) 0.000 4.713 ( 0.000 0.000 -0.000) 0.000 4.812 ( -0.000 0.000 -0.000) 0.000 4.867 ( 0.000 0.000 0.000) 0.000 4.931 ( 0.000 0.000 0.000) 0.000 4.931 ( 0.000 0.000 -0.000) 0.000 4.944 ( 0.000 0.000 0.000) 0.000 5.085 ( -0.000 0.000 -0.000) 0.000 5.169 ( 0.000 -0.000 0.000) 0.000 5.169 ( -0.000 0.000 0.000) 0.000 5.252 ( -0.000 0.000 0.000) 0.000 5.267 ( 0.000 0.000 0.000) 0.000 5.345 ( -0.000 0.000 0.000) 0.000 5.345 ( -0.000 0.000 0.000) 0.000 5.372 ( -0.000 0.000 0.000) 0.000 5.745 ( 0.000 0.000 0.000) 0.000 6.095 ( 0.000 0.000 -0.000) 0.000 6.095 ( 0.000 0.000 -0.000) 0.000 6.280 ( -0.000 0.000 -0.000) 0.000 6.295 ( 0.000 0.000 -0.000) 0.000 6.477 ( 0.000 0.000 -0.000) 0.000 6.692 ( 0.000 0.000 -0.000) 0.000 6.692 ( 0.000 0.000 0.000) 0.000 6.741 ( 0.000 0.000 -0.000) 0.000 6.741 ( 0.000 0.000 0.000) 0.000 6.856 ( 0.000 0.000 0.000) 0.000 7.051 ( 0.000 0.000 0.000) 0.000 7.266 ( -0.000 0.000 0.000) 0.000 7.373 ( 0.000 0.000 -0.000) 0.000 7.373 ( 0.000 0.000 0.000) 0.000 7.464 ( 0.000 0.000 0.000) 0.000 7.535 ( 0.000 0.000 -0.000) 0.000 7.636 ( 0.000 0.000 -0.000) 0.000 7.636 ( 0.000 0.000 0.000) 0.000 7.689 ( 0.000 0.000 0.000) 0.000 7.689 ( -0.000 0.000 0.000) 0.000 8.926 ( 0.000 0.000 0.000) 0.000 9.579 ( 0.000 0.000 -0.000) 0.000 10.096 ( 0.000 -0.000 0.000) 0.000 10.841 ( -0.000 0.000 0.000) 0.000 10.841 ( 0.000 0.000 -0.000) 0.000 11.076 ( -0.000 0.000 0.000) 0.000 11.076 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/50) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( 19.893 0.000 0.000) 19.893 0.417 ( 22.074 0.000 0.000) 22.074 0.830 ( 41.725 0.000 0.000) 41.725 1.685 ( -12.542 0.000 0.000) 12.542 1.977 ( 7.678 0.000 0.000) 7.678 1.994 ( 5.411 0.000 0.000) 5.411 2.091 ( 7.536 0.000 0.000) 7.536 2.214 ( -18.487 0.000 0.000) 18.487 2.383 ( -0.991 0.000 0.000) 0.991 2.507 ( -1.088 0.000 0.000) 1.088 2.538 ( 1.881 0.000 0.000) 1.881 2.640 ( 0.969 0.000 0.000) 0.969 2.824 ( -1.940 0.000 0.000) 1.940 2.876 ( 2.961 0.000 0.000) 2.961 3.028 ( -0.754 0.000 0.000) 0.754 3.038 ( 3.418 0.000 0.000) 3.418 3.448 ( 20.135 0.000 0.000) 20.135 3.464 ( -14.655 0.000 0.000) 14.655 3.666 ( -0.975 0.000 0.000) 0.975 3.692 ( 1.743 0.000 0.000) 1.743 3.853 ( 9.006 0.000 0.000) 9.006 4.257 ( -6.121 0.000 0.000) 6.121 4.621 ( -4.310 0.000 0.000) 4.310 4.690 ( -2.260 0.000 0.000) 2.260 4.766 ( -4.644 0.000 0.000) 4.644 4.804 ( -3.456 0.000 0.000) 3.456 4.852 ( -1.294 0.000 0.000) 1.294 4.900 ( -0.528 0.000 0.000) 0.528 4.913 ( -3.012 0.000 0.000) 3.012 4.973 ( 4.254 0.000 0.000) 4.254 5.164 ( 2.451 0.000 0.000) 2.451 5.173 ( -6.498 0.000 0.000) 6.498 5.184 ( 1.379 0.000 0.000) 1.379 5.204 ( 6.611 0.000 0.000) 6.611 5.246 ( -1.901 0.000 0.000) 1.901 5.275 ( -1.551 0.000 0.000) 1.551 5.506 ( 6.264 0.000 0.000) 6.264 5.659 ( -6.858 0.000 0.000) 6.858 5.791 ( 2.073 0.000 0.000) 2.073 6.099 ( 0.491 0.000 0.000) 0.491 6.277 ( -0.480 0.000 0.000) 0.480 6.295 ( -0.005 0.000 0.000) 0.005 6.394 ( -6.616 0.000 0.000) 6.616 6.598 ( -14.992 0.000 0.000) 14.992 6.681 ( 2.159 0.000 0.000) 2.159 6.688 ( 0.125 0.000 0.000) 0.125 6.802 ( 4.013 0.000 0.000) 4.013 6.871 ( -7.977 0.000 0.000) 7.977 6.945 ( 8.956 0.000 0.000) 8.956 7.234 ( 10.089 0.000 0.000) 10.089 7.307 ( 3.912 0.000 0.000) 3.912 7.386 ( 1.608 0.000 0.000) 1.608 7.469 ( 0.981 0.000 0.000) 0.981 7.477 ( 3.642 0.000 0.000) 3.642 7.616 ( -0.276 0.000 0.000) 0.276 7.620 ( -1.596 0.000 0.000) 1.596 7.672 ( -1.795 0.000 0.000) 1.795 7.739 ( 15.063 0.000 0.000) 15.063 8.929 ( 0.871 0.000 0.000) 0.871 9.500 ( -5.455 0.000 0.000) 5.455 9.523 ( -4.774 0.000 0.000) 4.774 10.022 ( -7.530 0.000 0.000) 7.530 10.849 ( 0.841 0.000 0.000) 0.841 11.052 ( -2.412 0.000 0.000) 2.412 11.163 ( 8.583 0.000 0.000) 8.583 12.042 ( -6.022 0.000 0.000) 6.022 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 18.812 0.000 0.000) 18.812 0.852 ( 23.264 0.000 0.000) 23.264 1.417 ( -15.180 0.000 0.000) 15.180 1.555 ( 29.604 0.000 0.000) 29.604 1.800 ( -19.982 0.000 0.000) 19.982 2.097 ( 3.728 0.000 0.000) 3.728 2.156 ( 9.487 0.000 0.000) 9.487 2.223 ( 6.606 0.000 0.000) 6.606 2.352 ( -2.374 0.000 0.000) 2.374 2.466 ( -3.494 0.000 0.000) 3.494 2.587 ( 3.762 0.000 0.000) 3.762 2.692 ( 2.939 0.000 0.000) 2.939 2.779 ( -2.640 0.000 0.000) 2.640 2.938 ( 2.999 0.000 0.000) 2.999 3.009 ( -1.186 0.000 0.000) 1.186 3.124 ( -20.056 0.000 0.000) 20.056 3.177 ( 10.452 0.000 0.000) 10.452 3.587 ( -7.332 0.000 0.000) 7.332 3.758 ( 5.394 0.000 0.000) 5.394 3.824 ( 17.970 0.000 0.000) 17.970 4.050 ( 10.011 0.000 0.000) 10.011 4.097 ( -9.978 0.000 0.000) 9.978 4.514 ( -5.782 0.000 0.000) 5.782 4.642 ( -2.118 0.000 0.000) 2.118 4.674 ( -4.070 0.000 0.000) 4.070 4.691 ( -8.541 0.000 0.000) 8.541 4.830 ( -0.727 0.000 0.000) 0.727 4.854 ( -2.359 0.000 0.000) 2.359 4.920 ( 2.307 0.000 0.000) 2.307 5.063 ( -4.922 0.000 0.000) 4.922 5.081 ( 6.337 0.000 0.000) 6.337 5.191 ( 1.322 0.000 0.000) 1.322 5.208 ( -1.832 0.000 0.000) 1.832 5.220 ( 2.708 0.000 0.000) 2.708 5.248 ( -1.478 0.000 0.000) 1.478 5.364 ( 8.512 0.000 0.000) 8.512 5.498 ( -9.363 0.000 0.000) 9.363 5.570 ( -0.014 0.000 0.000) 0.014 5.850 ( 4.593 0.000 0.000) 4.593 6.118 ( 1.686 0.000 0.000) 1.686 6.214 ( -10.481 0.000 0.000) 10.481 6.268 ( -5.998 0.000 0.000) 5.998 6.295 ( 0.058 0.000 0.000) 0.058 6.329 ( -6.008 0.000 0.000) 6.008 6.716 ( 2.973 0.000 0.000) 2.973 6.719 ( 1.647 0.000 0.000) 1.647 6.781 ( -2.716 0.000 0.000) 2.716 6.839 ( -0.571 0.000 0.000) 0.571 7.168 ( 13.184 0.000 0.000) 13.184 7.397 ( 5.107 0.000 0.000) 5.107 7.415 ( 4.668 0.000 0.000) 4.668 7.441 ( 3.964 0.000 0.000) 3.964 7.492 ( -1.693 0.000 0.000) 1.693 7.575 ( -3.021 0.000 0.000) 3.021 7.579 ( 13.355 0.000 0.000) 13.355 7.582 ( -3.949 0.000 0.000) 3.949 7.621 ( -3.523 0.000 0.000) 3.523 7.950 ( 3.921 0.000 0.000) 3.921 8.988 ( 5.786 0.000 0.000) 5.786 9.351 ( -9.730 0.000 0.000) 9.730 9.466 ( 0.936 0.000 0.000) 0.936 9.824 ( -12.293 0.000 0.000) 12.293 10.875 ( 1.980 0.000 0.000) 1.980 10.992 ( -3.558 0.000 0.000) 3.558 11.378 ( 13.055 0.000 0.000) 13.055 11.877 ( -10.876 0.000 0.000) 10.876 ======================= Grid point 3 (4/50) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( -17.198 0.000 0.000) 17.198 1.106 ( 17.198 0.000 0.000) 17.198 1.308 ( -24.068 0.000 0.000) 24.068 1.308 ( 24.068 0.000 0.000) 24.068 2.046 ( -12.226 0.000 0.000) 12.226 2.046 ( 12.226 0.000 0.000) 12.226 2.288 ( -4.493 0.000 0.000) 4.493 2.288 ( 4.493 0.000 0.000) 4.493 2.364 ( -7.152 0.000 0.000) 7.152 2.364 ( 7.152 0.000 0.000) 7.152 2.713 ( -6.374 0.000 0.000) 6.374 2.713 ( 6.374 0.000 0.000) 6.374 2.775 ( -11.000 0.000 0.000) 11.000 2.775 ( 11.000 0.000 0.000) 11.000 2.983 ( -1.675 0.000 0.000) 1.675 2.983 ( 1.675 0.000 0.000) 1.675 3.399 ( -11.571 0.000 0.000) 11.571 3.399 ( 11.571 0.000 0.000) 11.571 3.903 ( -9.443 0.000 0.000) 9.443 3.903 ( 9.443 0.000 0.000) 9.443 4.095 ( -8.162 0.000 0.000) 8.162 4.095 ( 8.162 0.000 0.000) 8.162 4.512 ( -7.524 0.000 0.000) 7.524 4.512 ( 7.524 0.000 0.000) 7.524 4.626 ( -0.767 0.000 0.000) 0.767 4.626 ( 0.767 0.000 0.000) 0.767 4.828 ( -0.530 0.000 0.000) 0.530 4.828 ( 0.530 0.000 0.000) 0.530 4.980 ( -3.777 0.000 0.000) 3.777 4.980 ( 3.777 0.000 0.000) 3.777 5.171 ( -2.579 0.000 0.000) 2.579 5.171 ( 2.579 0.000 0.000) 2.579 5.219 ( -1.498 0.000 0.000) 1.498 5.219 ( 1.498 0.000 0.000) 1.498 5.322 ( -8.159 0.000 0.000) 8.159 5.322 ( 8.159 0.000 0.000) 8.159 5.508 ( -5.968 0.000 0.000) 5.968 5.508 ( 5.968 0.000 0.000) 5.968 5.986 ( -9.927 0.000 0.000) 9.927 5.986 ( 9.927 0.000 0.000) 9.927 6.172 ( -3.952 0.000 0.000) 3.952 6.172 ( 3.952 0.000 0.000) 3.952 6.298 ( -0.314 0.000 0.000) 0.314 6.298 ( 0.314 0.000 0.000) 0.314 6.746 ( -1.312 0.000 0.000) 1.312 6.746 ( 1.312 0.000 0.000) 1.312 6.789 ( -3.952 0.000 0.000) 3.952 6.789 ( 3.952 0.000 0.000) 3.952 7.403 ( -9.502 0.000 0.000) 9.502 7.403 ( 9.502 0.000 0.000) 9.502 7.479 ( -4.077 0.000 0.000) 4.077 7.479 ( 4.077 0.000 0.000) 4.077 7.486 ( -3.036 0.000 0.000) 3.036 7.486 ( 3.036 0.000 0.000) 3.036 7.545 ( -3.284 0.000 0.000) 3.284 7.545 ( 3.284 0.000 0.000) 3.284 7.859 ( -12.165 0.000 0.000) 12.165 7.859 ( 12.165 0.000 0.000) 12.165 9.150 ( -10.375 0.000 0.000) 10.375 9.150 ( 10.375 0.000 0.000) 10.375 9.589 ( -10.874 0.000 0.000) 10.874 9.589 ( 10.874 0.000 0.000) 10.874 10.925 ( -3.169 0.000 0.000) 3.169 10.925 ( 3.169 0.000 0.000) 3.169 11.639 ( -13.514 0.000 0.000) 13.514 11.639 ( 13.514 0.000 0.000) 13.514 ======================= Grid point 8 (5/50) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 13.492 13.492 0.000) 19.080 0.576 ( 14.568 14.568 0.000) 20.602 1.177 ( 29.631 29.631 0.000) 41.905 1.680 ( -5.804 -5.804 0.000) 8.208 1.859 ( 0.905 0.905 0.000) 1.280 2.116 ( 6.423 6.423 0.000) 9.084 2.200 ( 8.453 8.453 0.000) 11.954 2.224 ( -6.761 -6.761 0.000) 9.561 2.233 ( -9.420 -9.420 0.000) 13.321 2.450 ( -5.362 -5.362 0.000) 7.583 2.539 ( -0.752 -0.752 0.000) 1.063 2.614 ( 5.201 5.201 0.000) 7.355 2.695 ( -7.341 -7.341 0.000) 10.382 3.006 ( 7.262 7.262 0.000) 10.270 3.011 ( 2.495 2.495 0.000) 3.528 3.270 ( 8.985 8.985 0.000) 12.707 3.488 ( 9.568 9.568 0.000) 13.531 3.513 ( -3.909 -3.909 0.000) 5.528 3.521 ( -4.214 -4.214 0.000) 5.959 3.685 ( -1.613 -1.613 0.000) 2.281 3.913 ( 5.230 5.230 0.000) 7.397 4.199 ( -6.104 -6.104 0.000) 8.632 4.577 ( -4.538 -4.538 0.000) 6.418 4.623 ( -4.278 -4.278 0.000) 6.050 4.736 ( -3.949 -3.949 0.000) 5.585 4.771 ( -3.851 -3.851 0.000) 5.446 4.836 ( -1.327 -1.327 0.000) 1.877 4.872 ( -0.922 -0.922 0.000) 1.304 4.884 ( -2.658 -2.658 0.000) 3.759 4.983 ( 2.131 2.131 0.000) 3.014 5.147 ( -4.823 -4.823 0.000) 6.820 5.181 ( 0.646 0.646 0.000) 0.913 5.197 ( 1.154 1.154 0.000) 1.633 5.223 ( -1.912 -1.912 0.000) 2.705 5.248 ( -0.211 -0.211 0.000) 0.299 5.296 ( 8.463 8.463 0.000) 11.969 5.448 ( -3.720 -3.720 0.000) 5.261 5.744 ( 3.324 3.324 0.000) 4.701 5.800 ( 2.090 2.090 0.000) 2.956 6.002 ( -3.667 -3.667 0.000) 5.186 6.253 ( -5.519 -5.519 0.000) 7.804 6.294 ( -0.069 -0.069 0.000) 0.097 6.300 ( -3.495 -3.495 0.000) 4.943 6.560 ( -10.913 -10.913 0.000) 15.434 6.655 ( 0.025 0.025 0.000) 0.035 6.777 ( 2.155 2.155 0.000) 3.047 6.783 ( 4.038 4.038 0.000) 5.711 6.822 ( -2.346 -2.346 0.000) 3.317 7.116 ( 11.766 11.766 0.000) 16.640 7.131 ( -0.005 -0.005 0.000) 0.007 7.290 ( -1.992 -1.992 0.000) 2.817 7.332 ( 2.324 2.324 0.000) 3.287 7.436 ( 1.037 1.037 0.000) 1.467 7.559 ( -1.533 -1.533 0.000) 2.168 7.617 ( -0.919 -0.919 0.000) 1.299 7.739 ( 6.848 6.848 0.000) 9.685 7.840 ( 13.704 13.704 0.000) 19.381 7.878 ( 7.692 7.692 0.000) 10.879 8.932 ( 0.911 0.911 0.000) 1.288 9.469 ( -4.766 -4.766 0.000) 6.740 9.532 ( -0.999 -0.999 0.000) 1.412 9.943 ( -7.752 -7.752 0.000) 10.963 10.705 ( -6.699 -6.699 0.000) 9.474 10.962 ( -6.129 -6.129 0.000) 8.668 11.290 ( 9.793 9.793 0.000) 13.849 12.051 ( -2.402 -2.402 0.000) 3.397 ======================= Grid point 9 (6/50) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 16.162 7.058 0.000) 17.636 0.912 ( 19.279 6.447 0.000) 20.328 1.469 ( -13.080 3.567 0.000) 13.558 1.756 ( 15.796 17.428 0.000) 23.521 1.830 ( -10.210 4.712 0.000) 11.245 1.980 ( 7.830 -4.708 0.000) 9.137 2.255 ( 7.425 4.613 0.000) 8.741 2.259 ( 1.467 -11.773 0.000) 11.865 2.343 ( 5.283 10.538 0.000) 11.788 2.385 ( -1.495 -10.075 0.000) 10.186 2.533 ( -0.703 -0.617 0.000) 0.935 2.573 ( -4.971 -12.636 0.000) 13.579 2.700 ( 3.259 7.683 0.000) 8.346 3.086 ( -4.324 7.273 0.000) 8.461 3.112 ( 7.371 1.015 0.000) 7.441 3.241 ( -10.248 10.821 0.000) 14.903 3.331 ( 1.684 17.148 0.000) 17.231 3.566 ( -3.903 -2.523 0.000) 4.647 3.672 ( 4.301 -7.740 0.000) 8.855 3.794 ( 17.438 -2.460 0.000) 17.611 4.034 ( -10.490 -6.520 0.000) 12.351 4.050 ( 8.022 0.105 0.000) 8.023 4.462 ( -6.304 -5.298 0.000) 8.234 4.560 ( -1.956 -6.819 0.000) 7.094 4.636 ( -5.290 -4.583 0.000) 7.000 4.646 ( -9.093 -4.927 0.000) 10.342 4.807 ( -1.078 -1.235 0.000) 1.639 4.832 ( -2.314 -1.632 0.000) 2.832 4.898 ( 2.834 -1.785 0.000) 3.350 5.048 ( -4.737 -1.839 0.000) 5.081 5.056 ( 5.161 -1.050 0.000) 5.266 5.191 ( -1.314 -2.072 0.000) 2.453 5.198 ( 1.077 0.673 0.000) 1.270 5.214 ( 0.640 -0.637 0.000) 0.903 5.240 ( -0.803 -0.169 0.000) 0.821 5.350 ( -6.313 -8.002 0.000) 10.192 5.476 ( 9.563 9.370 0.000) 13.388 5.736 ( -2.717 9.645 0.000) 10.021 5.876 ( 3.914 2.222 0.000) 4.500 5.998 ( 2.822 -8.468 0.000) 8.926 6.096 ( -8.421 -8.480 0.000) 11.951 6.267 ( -5.327 -0.668 0.000) 5.369 6.293 ( -0.043 -0.230 0.000) 0.234 6.319 ( -7.397 -3.830 0.000) 8.330 6.672 ( 1.898 -1.278 0.000) 2.288 6.773 ( -2.241 -0.322 0.000) 2.264 6.838 ( 1.705 6.657 0.000) 6.872 6.841 ( 1.972 1.015 0.000) 2.218 7.162 ( 4.706 -2.260 0.000) 5.221 7.277 ( -0.419 -5.412 0.000) 5.428 7.373 ( 5.330 0.688 0.000) 5.375 7.417 ( 9.221 2.302 0.000) 9.504 7.512 ( 8.688 4.597 0.000) 9.829 7.515 ( -2.759 -2.001 0.000) 3.408 7.584 ( -2.449 0.144 0.000) 2.453 7.795 ( -0.306 12.740 0.000) 12.744 7.963 ( 3.260 16.937 0.000) 17.247 8.070 ( 5.987 11.957 0.000) 13.372 9.001 ( 6.969 1.993 0.000) 7.249 9.404 ( 0.161 -5.885 0.000) 5.888 9.416 ( -10.064 5.765 0.000) 11.598 9.746 ( -12.139 -7.959 0.000) 14.515 10.666 ( 1.594 -17.037 0.000) 17.111 10.843 ( -6.152 -12.193 0.000) 13.657 11.503 ( 12.040 9.848 0.000) 15.555 11.937 ( -8.743 3.395 0.000) 9.379 ======================= Grid point 10 (7/50) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -10.163 1.814 0.000) 10.323 1.116 ( 10.163 1.814 0.000) 10.323 1.391 ( -17.002 7.005 0.000) 18.389 1.391 ( 17.002 7.005 0.000) 18.389 2.081 ( -0.158 2.220 0.000) 2.226 2.081 ( 0.158 2.220 0.000) 2.226 2.333 ( -5.383 -0.294 0.000) 5.391 2.333 ( 5.383 -0.294 0.000) 5.391 2.368 ( -1.867 1.231 0.000) 2.236 2.368 ( 1.867 1.231 0.000) 2.236 2.525 ( -0.547 -7.137 0.000) 7.158 2.525 ( 0.547 -7.137 0.000) 7.158 2.815 ( -12.527 6.212 0.000) 13.983 2.815 ( 12.527 6.212 0.000) 13.983 3.208 ( -1.164 10.765 0.000) 10.828 3.208 ( 1.164 10.765 0.000) 10.828 3.423 ( -8.201 5.417 0.000) 9.829 3.423 ( 8.201 5.417 0.000) 9.829 3.826 ( -10.317 -7.915 0.000) 13.004 3.826 ( 10.317 -7.915 0.000) 13.004 4.070 ( -9.082 -2.381 0.000) 9.389 4.070 ( 9.082 -2.381 0.000) 9.389 4.458 ( -7.929 -5.532 0.000) 9.668 4.458 ( 7.929 -5.532 0.000) 9.668 4.561 ( -2.099 -6.480 0.000) 6.811 4.561 ( 2.099 -6.480 0.000) 6.811 4.803 ( -0.662 -1.474 0.000) 1.616 4.803 ( 0.662 -1.474 0.000) 1.616 4.965 ( -3.985 -1.469 0.000) 4.247 4.965 ( 3.985 -1.469 0.000) 4.247 5.156 ( -3.749 -1.779 0.000) 4.150 5.156 ( 3.749 -1.779 0.000) 4.150 5.220 ( -1.167 0.333 0.000) 1.214 5.220 ( 1.167 0.333 0.000) 1.214 5.241 ( -3.475 -5.133 0.000) 6.199 5.241 ( 3.475 -5.133 0.000) 6.199 5.641 ( -7.174 9.971 0.000) 12.284 5.641 ( 7.174 9.971 0.000) 12.284 5.958 ( -5.525 -3.396 0.000) 6.486 5.958 ( 5.525 -3.396 0.000) 6.486 6.100 ( -7.488 -4.927 0.000) 8.963 6.100 ( 7.488 -4.927 0.000) 8.963 6.293 ( -0.081 -0.510 0.000) 0.516 6.293 ( 0.081 -0.510 0.000) 0.516 6.723 ( -2.979 -1.545 0.000) 3.356 6.723 ( 2.979 -1.545 0.000) 3.356 6.855 ( -0.198 5.132 0.000) 5.136 6.855 ( 0.198 5.132 0.000) 5.136 7.246 ( -3.184 -6.770 0.000) 7.482 7.246 ( 3.184 -6.770 0.000) 7.482 7.453 ( -3.809 -1.416 0.000) 4.064 7.453 ( 3.809 -1.416 0.000) 4.064 7.525 ( -3.750 1.330 0.000) 3.979 7.525 ( 3.750 1.330 0.000) 3.979 7.717 ( -8.157 10.841 0.000) 13.567 7.717 ( 8.157 10.841 0.000) 13.567 8.051 ( -5.420 15.909 0.000) 16.807 8.051 ( 5.420 15.909 0.000) 16.807 9.192 ( -12.019 4.789 0.000) 12.938 9.192 ( 12.019 4.789 0.000) 12.938 9.514 ( -10.499 -7.381 0.000) 12.834 9.514 ( 10.499 -7.381 0.000) 12.834 10.734 ( -4.976 -16.650 0.000) 17.378 10.734 ( 4.976 -16.650 0.000) 17.378 11.736 ( -11.754 7.370 0.000) 13.873 11.736 ( 11.754 7.370 0.000) 13.873 ======================= Grid point 16 (8/50) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 10.120 10.120 0.000) 14.312 1.089 ( 10.781 10.781 0.000) 15.247 1.476 ( -2.680 -2.680 0.000) 3.790 1.824 ( -9.212 -9.212 0.000) 13.028 1.978 ( 4.302 4.302 0.000) 6.084 1.990 ( -4.663 -4.663 0.000) 6.594 2.222 ( 23.556 23.556 0.000) 33.314 2.234 ( -5.824 -5.824 0.000) 8.236 2.263 ( -7.853 -7.853 0.000) 11.105 2.439 ( 2.924 2.924 0.000) 4.136 2.543 ( 8.465 8.465 0.000) 11.971 2.554 ( 0.745 0.745 0.000) 1.054 2.863 ( 7.374 7.374 0.000) 10.429 3.127 ( 2.698 2.698 0.000) 3.816 3.185 ( -0.665 -0.665 0.000) 0.940 3.372 ( -3.544 -3.544 0.000) 5.012 3.448 ( -1.375 -1.375 0.000) 1.944 3.619 ( 3.113 3.113 0.000) 4.402 3.647 ( 9.970 9.970 0.000) 14.100 3.779 ( 5.304 5.304 0.000) 7.502 3.855 ( -11.454 -11.454 0.000) 16.198 4.075 ( 3.021 3.021 0.000) 4.273 4.323 ( -8.315 -8.315 0.000) 11.759 4.445 ( -4.093 -4.093 0.000) 5.788 4.503 ( -9.646 -9.646 0.000) 13.642 4.516 ( -6.598 -6.598 0.000) 9.331 4.790 ( -0.890 -0.890 0.000) 1.259 4.801 ( -1.461 -1.461 0.000) 2.066 4.892 ( 1.702 1.702 0.000) 2.407 5.004 ( -2.565 -2.565 0.000) 3.627 5.062 ( 1.642 1.642 0.000) 2.322 5.145 ( -1.838 -1.838 0.000) 2.600 5.189 ( -1.992 -1.992 0.000) 2.818 5.214 ( 0.917 0.917 0.000) 1.296 5.218 ( -5.834 -5.834 0.000) 8.250 5.240 ( -0.192 -0.192 0.000) 0.272 5.668 ( 9.834 9.834 0.000) 13.908 5.876 ( -2.346 -2.346 0.000) 3.317 5.887 ( 2.057 2.057 0.000) 2.909 5.921 ( 3.874 3.874 0.000) 5.478 5.948 ( -6.272 -6.272 0.000) 8.870 6.172 ( -7.505 -7.505 0.000) 10.613 6.282 ( -0.050 -0.050 0.000) 0.070 6.288 ( -0.245 -0.245 0.000) 0.347 6.656 ( 0.011 0.011 0.000) 0.015 6.742 ( -2.814 -2.814 0.000) 3.980 6.898 ( 3.896 3.896 0.000) 5.510 6.942 ( 3.623 3.623 0.000) 5.124 7.130 ( -0.016 -0.016 0.000) 0.023 7.215 ( -2.302 -2.302 0.000) 3.256 7.395 ( 1.688 1.688 0.000) 2.387 7.475 ( -2.008 -2.008 0.000) 2.840 7.492 ( 3.440 3.440 0.000) 4.865 7.574 ( -1.107 -1.107 0.000) 1.566 7.702 ( 13.605 13.605 0.000) 19.241 7.960 ( 4.214 4.214 0.000) 5.959 8.197 ( 8.158 8.158 0.000) 11.537 8.290 ( 7.374 7.374 0.000) 10.428 9.107 ( 9.813 9.813 0.000) 13.878 9.291 ( -3.763 -3.763 0.000) 5.322 9.491 ( -0.899 -0.899 0.000) 1.272 9.541 ( -12.117 -12.117 0.000) 17.135 10.392 ( -8.250 -8.250 0.000) 11.667 10.596 ( -12.578 -12.578 0.000) 17.788 11.694 ( 9.447 9.447 0.000) 13.360 11.947 ( -2.471 -2.471 0.000) 3.495 ======================= Grid point 17 (9/50) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -5.287 3.613 0.000) 6.404 1.175 ( 5.287 3.613 0.000) 6.404 1.535 ( -12.861 7.703 0.000) 14.991 1.535 ( 12.861 7.703 0.000) 14.991 2.073 ( -3.637 -8.717 0.000) 9.445 2.073 ( 3.637 -8.717 0.000) 9.445 2.110 ( -2.096 -6.990 0.000) 7.297 2.110 ( 2.096 -6.990 0.000) 7.297 2.516 ( -1.798 6.421 0.000) 6.668 2.516 ( 1.798 6.421 0.000) 6.668 2.596 ( -6.223 10.006 0.000) 11.783 2.596 ( 6.223 10.006 0.000) 11.783 2.994 ( -10.613 12.293 0.000) 16.240 2.994 ( 10.613 12.293 0.000) 16.240 3.244 ( -7.747 -2.869 0.000) 8.261 3.244 ( 7.747 -2.869 0.000) 8.261 3.597 ( -11.410 -12.304 0.000) 16.781 3.597 ( 11.410 -12.304 0.000) 16.781 3.682 ( -2.995 13.681 0.000) 14.005 3.682 ( 2.995 13.681 0.000) 14.005 4.021 ( -12.039 -1.984 0.000) 12.202 4.021 ( 12.039 -1.984 0.000) 12.202 4.306 ( -8.939 -10.024 0.000) 13.431 4.306 ( 8.939 -10.024 0.000) 13.431 4.425 ( -2.150 -6.245 0.000) 6.605 4.425 ( 2.150 -6.245 0.000) 6.605 4.782 ( -0.340 -0.853 0.000) 0.919 4.782 ( 0.340 -0.853 0.000) 0.919 4.946 ( -3.307 0.013 0.000) 3.307 4.946 ( 3.307 0.013 0.000) 3.307 5.115 ( -3.450 -1.908 0.000) 3.942 5.115 ( 3.450 -1.908 0.000) 3.942 5.152 ( -0.964 -4.052 0.000) 4.165 5.152 ( 0.964 -4.052 0.000) 4.165 5.231 ( -0.723 0.494 0.000) 0.876 5.231 ( 0.723 0.494 0.000) 0.876 5.825 ( -5.443 7.961 0.000) 9.644 5.825 ( 5.443 7.961 0.000) 9.644 5.872 ( -0.959 -3.673 0.000) 3.796 5.872 ( 0.959 -3.673 0.000) 3.796 6.037 ( -6.530 -2.259 0.000) 6.910 6.037 ( 6.530 -2.259 0.000) 6.910 6.284 ( -0.178 -0.321 0.000) 0.367 6.284 ( 0.178 -0.321 0.000) 0.367 6.684 ( -2.716 -2.314 0.000) 3.568 6.684 ( 2.716 -2.314 0.000) 3.568 6.958 ( -1.751 5.064 0.000) 5.358 6.958 ( 1.751 5.064 0.000) 5.358 7.164 ( -2.906 -2.705 0.000) 3.970 7.164 ( 2.906 -2.705 0.000) 3.970 7.435 ( -2.215 -0.345 0.000) 2.242 7.435 ( 2.215 -0.345 0.000) 2.242 7.543 ( -2.039 0.658 0.000) 2.143 7.543 ( 2.039 0.658 0.000) 2.143 7.929 ( -7.760 10.324 0.000) 12.916 7.929 ( 7.760 10.324 0.000) 12.916 8.312 ( -3.813 9.540 0.000) 10.274 8.312 ( 3.813 9.540 0.000) 10.274 9.317 ( -9.361 -2.135 0.000) 9.601 9.317 ( 9.361 -2.135 0.000) 9.601 9.358 ( -11.310 2.038 0.000) 11.492 9.358 ( 11.310 2.038 0.000) 11.492 10.395 ( -7.160 -16.518 0.000) 18.003 10.395 ( 7.160 -16.518 0.000) 18.003 11.854 ( -6.920 4.285 0.000) 8.139 11.854 ( 6.920 4.285 0.000) 8.139 ======================= Grid point 27 (10/50) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 0.000 0.000 0.000) 0.000 1.217 ( 0.000 0.000 0.000) 0.000 1.647 ( -0.000 -0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 2.085 ( 0.000 0.000 0.000) 0.000 2.085 ( 0.000 0.000 0.000) 0.000 2.572 ( 0.000 0.000 0.000) 0.000 2.572 ( 0.000 0.000 0.000) 0.000 2.732 ( -0.000 -0.000 0.000) 0.000 2.732 ( 0.000 0.000 0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 3.284 ( -0.000 -0.000 0.000) 0.000 3.284 ( 0.000 0.000 0.000) 0.000 3.302 ( 0.000 0.000 0.000) 0.000 3.302 ( 0.000 0.000 0.000) 0.000 3.883 ( -0.000 -0.000 0.000) 0.000 3.883 ( 0.000 0.000 0.000) 0.000 4.028 ( -0.000 -0.000 0.000) 0.000 4.028 ( 0.000 0.000 0.000) 0.000 4.135 ( 0.000 0.000 0.000) 0.000 4.135 ( 0.000 0.000 0.000) 0.000 4.360 ( 0.000 0.000 0.000) 0.000 4.360 ( 0.000 0.000 0.000) 0.000 4.773 ( 0.000 0.000 0.000) 0.000 4.773 ( 0.000 0.000 0.000) 0.000 4.954 ( 0.000 0.000 0.000) 0.000 4.954 ( 0.000 0.000 0.000) 0.000 5.094 ( 0.000 0.000 0.000) 0.000 5.094 ( 0.000 0.000 0.000) 0.000 5.105 ( 0.000 0.000 0.000) 0.000 5.105 ( 0.000 0.000 0.000) 0.000 5.236 ( 0.000 0.000 0.000) 0.000 5.236 ( 0.000 0.000 0.000) 0.000 5.827 ( 0.000 0.000 0.000) 0.000 5.827 ( 0.000 0.000 0.000) 0.000 5.931 ( 0.000 0.000 0.000) 0.000 5.931 ( 0.000 0.000 0.000) 0.000 6.000 ( 0.000 0.000 0.000) 0.000 6.000 ( 0.000 0.000 0.000) 0.000 6.281 ( 0.000 0.000 0.000) 0.000 6.281 ( 0.000 0.000 0.000) 0.000 6.656 ( 0.000 0.000 0.000) 0.000 6.656 ( 0.000 0.000 0.000) 0.000 7.019 ( 0.000 0.000 0.000) 0.000 7.019 ( 0.000 0.000 0.000) 0.000 7.130 ( -0.000 -0.000 0.000) 0.000 7.130 ( 0.000 0.000 0.000) 0.000 7.434 ( 0.000 0.000 0.000) 0.000 7.434 ( 0.000 0.000 0.000) 0.000 7.550 ( 0.000 0.000 0.000) 0.000 7.550 ( 0.000 0.000 0.000) 0.000 8.043 ( 0.000 0.000 0.000) 0.000 8.043 ( 0.000 0.000 0.000) 0.000 8.406 ( 0.000 0.000 0.000) 0.000 8.406 ( 0.000 0.000 0.000) 0.000 9.215 ( 0.000 0.000 0.000) 0.000 9.215 ( 0.000 0.000 0.000) 0.000 9.473 ( -0.000 -0.000 0.000) 0.000 9.473 ( 0.000 0.000 0.000) 0.000 10.204 ( 0.000 0.000 0.000) 0.000 10.204 ( 0.000 0.000 0.000) 0.000 11.895 ( 0.000 0.000 0.000) 0.000 11.895 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (11/50) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 0.000 0.000 22.071) 22.071 0.447 ( 0.000 0.000 22.071) 22.071 0.815 ( -0.000 0.000 40.153) 40.153 1.836 ( 0.000 0.000 -1.154) 1.154 1.906 ( -0.000 0.000 -2.936) 2.936 1.922 ( 0.000 0.000 -1.233) 1.233 1.922 ( 0.000 0.000 -1.233) 1.233 2.298 ( -0.000 -0.000 -8.889) 8.889 2.298 ( 0.000 0.000 -8.889) 8.889 2.378 ( -0.000 -0.000 -11.989) 11.989 2.617 ( 0.000 0.000 9.473) 9.473 2.661 ( 0.000 0.000 -7.173) 7.173 2.797 ( -0.000 0.000 -6.988) 6.988 2.797 ( -0.000 0.000 -6.988) 6.988 2.960 ( 0.000 0.000 -3.312) 3.312 2.960 ( -0.000 0.000 -3.312) 3.312 2.997 ( 0.000 0.000 -5.064) 5.064 3.792 ( 0.000 0.000 4.802) 4.802 3.793 ( -0.000 -0.000 9.549) 9.549 3.793 ( 0.000 0.000 9.549) 9.549 3.824 ( 0.000 0.000 10.870) 10.870 4.265 ( -0.000 0.000 -5.186) 5.186 4.593 ( -0.000 0.000 -6.320) 6.320 4.773 ( 0.000 0.000 5.337) 5.337 4.773 ( 0.000 0.000 5.337) 5.337 4.828 ( -0.000 0.000 1.436) 1.436 4.900 ( -0.000 -0.000 -3.745) 3.745 4.945 ( 0.000 0.000 1.412) 1.412 4.945 ( 0.000 -0.000 1.412) 1.412 5.062 ( -0.000 0.000 -2.059) 2.059 5.143 ( 0.000 -0.000 -2.025) 2.025 5.143 ( 0.000 0.000 -2.025) 2.025 5.169 ( 0.000 0.000 -2.060) 2.060 5.256 ( 0.000 0.000 0.540) 0.540 5.386 ( -0.000 -0.000 3.403) 3.403 5.386 ( 0.000 0.000 3.403) 3.403 5.387 ( 0.000 0.000 1.319) 1.319 5.500 ( -0.000 0.000 13.588) 13.588 5.798 ( 0.000 0.000 5.086) 5.086 6.113 ( -0.000 -0.000 1.872) 1.872 6.113 ( 0.000 0.000 1.872) 1.872 6.352 ( 0.000 0.000 5.595) 5.595 6.508 ( 0.000 0.000 3.077) 3.077 6.685 ( 0.000 0.000 -14.464) 14.464 6.694 ( 0.000 0.000 0.114) 0.114 6.694 ( -0.000 -0.000 0.114) 0.114 6.763 ( 0.000 -0.000 2.123) 2.123 6.763 ( -0.000 -0.000 2.123) 2.123 6.893 ( -0.000 0.000 0.143) 0.143 7.050 ( 0.000 0.000 -1.280) 1.280 7.235 ( 0.000 0.000 -3.007) 3.007 7.360 ( 0.000 0.000 -1.280) 1.280 7.360 ( -0.000 0.000 -1.280) 1.280 7.469 ( 0.000 0.000 -0.500) 0.500 7.606 ( 0.000 -0.000 -2.463) 2.463 7.606 ( -0.000 0.000 -2.463) 2.463 7.716 ( 0.000 0.000 2.193) 2.193 7.716 ( 0.000 0.000 2.193) 2.193 8.928 ( 0.000 -0.000 0.135) 0.135 9.295 ( -0.000 0.000 -4.090) 4.090 10.150 ( -0.000 -0.000 5.192) 5.192 10.809 ( 0.000 0.000 -3.040) 3.040 10.809 ( 0.000 0.000 -3.040) 3.040 11.025 ( 0.000 0.000 -2.766) 2.766 11.041 ( -0.000 0.000 -3.322) 3.322 11.041 ( 0.000 0.000 -3.322) 3.322 ======================= Grid point 50 (12/50) ======================= q-point: ( 0.17 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 12.360 0.000 16.126) 20.318 0.598 ( 12.844 0.000 16.066) 20.569 1.156 ( 29.532 0.000 26.919) 39.959 1.682 ( -11.658 0.000 -0.227) 11.660 1.954 ( 7.578 0.000 -2.110) 7.867 1.959 ( 0.159 0.000 -3.934) 3.937 2.068 ( 7.398 0.000 -2.330) 7.756 2.135 ( -11.496 0.000 -6.489) 13.201 2.307 ( 0.863 0.000 -7.216) 7.267 2.446 ( 4.571 0.000 -9.641) 10.670 2.567 ( -4.272 0.000 5.424) 6.904 2.586 ( -0.566 0.000 -5.167) 5.198 2.805 ( -0.991 0.000 -1.793) 2.049 2.839 ( 3.273 0.000 -7.109) 7.826 2.973 ( 1.242 0.000 -0.215) 1.261 3.046 ( 4.629 0.000 2.231) 5.139 3.155 ( 13.466 0.000 -17.876) 22.381 3.578 ( -14.234 0.000 9.627) 17.184 3.799 ( 0.721 0.000 8.905) 8.934 3.852 ( 4.325 0.000 8.193) 9.264 3.936 ( 6.286 0.000 6.823) 9.278 4.212 ( -5.405 0.000 -4.521) 7.046 4.559 ( -3.474 0.000 -5.485) 6.493 4.730 ( -2.924 0.000 0.326) 2.942 4.744 ( -2.847 0.000 4.755) 5.542 4.778 ( -4.865 0.000 1.202) 5.011 4.890 ( -2.206 0.000 -2.046) 3.009 4.910 ( -0.519 0.000 0.914) 1.051 4.990 ( 2.147 0.000 2.710) 3.457 5.006 ( -3.587 0.000 5.451) 6.526 5.109 ( -1.937 0.000 -2.921) 3.505 5.169 ( 1.857 0.000 -0.506) 1.925 5.180 ( 5.598 0.000 -1.214) 5.728 5.225 ( -1.510 0.000 2.017) 2.520 5.303 ( -0.457 0.000 2.292) 2.337 5.431 ( -1.969 0.000 13.976) 14.114 5.530 ( 6.210 0.000 2.215) 6.593 5.645 ( 1.952 0.000 -2.136) 2.894 5.772 ( 0.783 0.000 2.207) 2.342 6.118 ( 0.547 0.000 1.913) 1.990 6.191 ( 5.693 0.000 -2.901) 6.390 6.362 ( 0.654 0.000 6.126) 6.161 6.419 ( -6.905 0.000 2.425) 7.318 6.497 ( -15.495 0.000 -6.292) 16.724 6.700 ( 0.258 0.000 1.094) 1.125 6.744 ( 3.181 0.000 2.679) 4.159 6.778 ( 1.419 0.000 -6.153) 6.315 6.818 ( 3.890 0.000 1.437) 4.147 7.010 ( 3.379 0.000 2.660) 4.300 7.096 ( 12.458 0.000 -4.766) 13.338 7.278 ( 4.026 0.000 -2.767) 4.885 7.375 ( 1.892 0.000 -1.082) 2.179 7.403 ( 1.658 0.000 -4.884) 5.157 7.516 ( 1.690 0.000 -0.216) 1.704 7.590 ( -1.607 0.000 -2.462) 2.940 7.651 ( 4.161 0.000 0.387) 4.179 7.696 ( -2.063 0.000 1.952) 2.840 7.802 ( 9.231 0.000 3.368) 9.826 8.930 ( 0.745 0.000 0.099) 0.751 9.270 ( -2.239 0.000 -6.595) 6.964 10.013 ( -27.736 0.000 17.709) 32.908 10.078 ( -10.994 0.000 7.234) 13.160 10.817 ( 0.793 0.000 -3.083) 3.183 11.017 ( -2.395 0.000 -3.310) 4.086 11.104 ( 7.570 0.000 -5.638) 9.439 11.641 ( 14.319 0.000 -24.178) 28.100 ======================= Grid point 51 (13/50) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 15.487 0.000 9.329) 18.080 0.899 ( 17.971 0.000 6.025) 18.954 1.436 ( -13.761 0.000 1.918) 13.894 1.635 ( -7.275 0.000 -2.118) 7.577 1.809 ( 15.185 0.000 10.827) 18.650 2.122 ( 8.446 0.000 -3.128) 9.007 2.131 ( 4.217 0.000 1.578) 4.502 2.190 ( 5.285 0.000 -2.981) 6.068 2.323 ( 0.762 0.000 -3.023) 3.117 2.475 ( -5.132 0.000 0.947) 5.218 2.516 ( 3.405 0.000 -7.558) 8.290 2.637 ( 4.133 0.000 -1.464) 4.385 2.804 ( 0.760 0.000 -0.674) 1.015 2.904 ( 3.574 0.000 -6.947) 7.813 2.995 ( 0.377 0.000 2.736) 2.762 3.152 ( 4.837 0.000 0.383) 4.852 3.218 ( -15.070 0.000 1.583) 15.153 3.360 ( 0.314 0.000 -9.730) 9.735 3.830 ( 2.946 0.000 6.433) 7.076 3.971 ( 8.013 0.000 6.783) 10.498 4.073 ( -8.330 0.000 -2.302) 8.642 4.076 ( 7.666 0.000 2.363) 8.022 4.474 ( -4.329 0.000 -3.408) 5.509 4.643 ( -7.047 0.000 -2.537) 7.490 4.681 ( -3.078 0.000 2.711) 4.102 4.688 ( -3.711 0.000 2.072) 4.251 4.843 ( -1.142 0.000 0.140) 1.150 4.915 ( -3.559 0.000 5.475) 6.530 4.928 ( 1.986 0.000 0.644) 2.087 5.043 ( -3.710 0.000 -1.714) 4.087 5.116 ( 7.531 0.000 3.320) 8.230 5.206 ( 0.523 0.000 1.206) 1.314 5.230 ( 4.527 0.000 2.509) 5.176 5.239 ( -0.488 0.000 -0.339) 0.595 5.369 ( -4.273 0.000 11.992) 12.730 5.390 ( 7.875 0.000 2.257) 8.192 5.535 ( -8.974 0.000 3.382) 9.590 5.593 ( -0.059 0.000 2.169) 2.170 5.844 ( 4.916 0.000 -0.213) 4.920 6.138 ( 1.776 0.000 2.039) 2.704 6.194 ( -14.157 0.000 -4.620) 14.892 6.285 ( 3.807 0.000 0.771) 3.884 6.290 ( -6.074 0.000 2.158) 6.446 6.370 ( -0.401 0.000 6.058) 6.072 6.727 ( 2.894 0.000 0.965) 3.051 6.769 ( -0.375 0.000 -1.009) 1.077 6.789 ( 0.785 0.000 4.891) 4.953 6.853 ( -0.734 0.000 1.133) 1.350 7.168 ( 10.078 0.000 -0.343) 10.084 7.290 ( 5.901 0.000 -8.409) 10.273 7.370 ( 5.151 0.000 -2.459) 5.707 7.439 ( 4.599 0.000 -0.334) 4.611 7.462 ( 3.791 0.000 -3.215) 4.970 7.511 ( -0.711 0.000 -1.830) 1.964 7.545 ( -3.054 0.000 -2.487) 3.939 7.637 ( -4.020 0.000 1.289) 4.221 7.729 ( 5.131 0.000 6.563) 8.331 7.959 ( 3.545 0.000 0.683) 3.610 8.980 ( 4.900 0.000 -0.823) 4.969 9.230 ( -2.209 0.000 -6.514) 6.879 9.631 ( -11.162 0.000 9.873) 14.902 9.861 ( -12.935 0.000 3.440) 13.385 10.842 ( 1.922 0.000 -3.172) 3.709 10.957 ( -3.532 0.000 -3.284) 4.823 11.293 ( 11.483 0.000 -7.964) 13.974 11.688 ( -5.388 0.000 -16.017) 16.899 ======================= Grid point 52 (14/50) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( -15.195 0.000 4.966) 15.986 1.157 ( 15.195 0.000 4.966) 15.986 1.271 ( -20.450 0.000 -1.838) 20.533 1.271 ( 20.450 0.000 -1.838) 20.533 2.130 ( -7.210 0.000 5.582) 9.118 2.130 ( 7.210 0.000 5.582) 9.118 2.230 ( -2.249 0.000 -4.256) 4.814 2.230 ( 2.249 0.000 -4.256) 4.814 2.373 ( -5.006 0.000 -0.296) 5.015 2.373 ( 5.006 0.000 -0.296) 5.015 2.643 ( -6.845 0.000 -2.077) 7.153 2.643 ( 6.845 0.000 -2.077) 7.153 2.874 ( -10.994 0.000 5.117) 12.126 2.874 ( 10.994 0.000 5.117) 12.126 2.970 ( -2.834 0.000 -1.245) 3.095 2.970 ( 2.834 0.000 -1.245) 3.095 3.301 ( -6.594 0.000 -7.643) 10.094 3.301 ( 6.594 0.000 -7.643) 10.094 3.923 ( -6.689 0.000 1.913) 6.957 3.923 ( 6.689 0.000 1.913) 6.957 4.121 ( -5.024 0.000 1.741) 5.317 4.121 ( 5.024 0.000 1.741) 5.317 4.486 ( -6.911 0.000 -2.251) 7.268 4.486 ( 6.911 0.000 -2.251) 7.268 4.649 ( -0.126 0.000 2.110) 2.114 4.649 ( 0.126 0.000 2.110) 2.114 4.858 ( -2.232 0.000 2.860) 3.628 4.858 ( 2.232 0.000 2.860) 3.628 4.978 ( -3.094 0.000 -0.258) 3.105 4.978 ( 3.094 0.000 -0.258) 3.105 5.222 ( -1.025 0.000 0.458) 1.123 5.222 ( 1.025 0.000 0.458) 1.123 5.257 ( -6.154 0.000 7.228) 9.492 5.257 ( 6.154 0.000 7.228) 9.492 5.362 ( -7.921 0.000 3.876) 8.818 5.362 ( 7.921 0.000 3.876) 8.818 5.531 ( -5.965 0.000 2.109) 6.327 5.531 ( 5.965 0.000 2.109) 6.327 5.971 ( -8.822 0.000 -1.354) 8.925 5.971 ( 8.822 0.000 -1.354) 8.925 6.193 ( -3.991 0.000 2.119) 4.518 6.193 ( 3.991 0.000 2.119) 4.518 6.345 ( -2.252 0.000 4.193) 4.760 6.345 ( 2.252 0.000 4.193) 4.760 6.780 ( -1.128 0.000 3.064) 3.265 6.780 ( 1.128 0.000 3.064) 3.265 6.800 ( -4.040 0.000 0.892) 4.137 6.800 ( 4.040 0.000 0.892) 4.137 7.316 ( -3.455 0.000 -6.331) 7.212 7.316 ( 3.455 0.000 -6.331) 7.212 7.464 ( -4.257 0.000 -2.086) 4.740 7.464 ( 4.257 0.000 -2.086) 4.740 7.492 ( -1.838 0.000 -0.257) 1.855 7.492 ( 1.838 0.000 -0.257) 1.855 7.547 ( -5.050 0.000 0.186) 5.054 7.547 ( 5.050 0.000 0.186) 5.054 7.891 ( -9.200 0.000 2.917) 9.652 7.891 ( 9.200 0.000 2.917) 9.652 9.120 ( -8.659 0.000 -2.635) 9.051 9.120 ( 8.659 0.000 -2.635) 9.051 9.628 ( -9.216 0.000 3.339) 9.803 9.628 ( 9.216 0.000 3.339) 9.803 10.891 ( -3.129 0.000 -3.244) 4.507 10.891 ( 3.129 0.000 -3.244) 4.507 11.518 ( -11.173 0.000 -11.108) 15.755 11.518 ( 11.173 0.000 -11.108) 15.755 ======================= Grid point 57 (15/50) ======================= q-point: ( 0.17 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 10.623 10.623 11.946) 19.194 0.711 ( 10.790 10.790 15.115) 21.478 1.397 ( 21.756 21.756 18.779) 36.046 1.695 ( -3.336 -3.336 2.090) 5.160 1.852 ( 1.636 1.636 -0.522) 2.372 2.076 ( 4.383 4.383 -3.826) 7.284 2.087 ( -5.004 -5.004 -9.707) 12.012 2.173 ( -2.890 -2.890 -4.277) 5.916 2.209 ( 4.028 4.028 -2.830) 6.361 2.471 ( -4.081 -4.081 -0.843) 5.832 2.522 ( 5.485 5.485 -8.088) 11.207 2.553 ( -1.749 -1.749 3.197) 4.041 2.699 ( -6.418 -6.418 -0.416) 9.085 2.915 ( 3.180 3.180 -2.321) 5.060 3.115 ( 7.573 7.573 -11.337) 15.595 3.153 ( 6.748 6.748 6.761) 11.695 3.181 ( 7.231 7.231 -18.210) 20.885 3.619 ( -5.710 -5.710 8.319) 11.594 3.636 ( -2.525 -2.525 8.938) 9.625 3.895 ( 1.029 1.029 10.435) 10.536 3.967 ( 3.483 3.483 3.918) 6.295 4.159 ( -5.408 -5.408 -3.898) 8.584 4.522 ( -3.777 -3.777 -4.705) 7.117 4.680 ( -4.525 -4.525 4.889) 8.054 4.698 ( -3.892 -3.892 -1.332) 5.663 4.752 ( -3.204 -3.204 0.746) 4.592 4.872 ( -2.311 -2.311 -1.096) 3.447 4.873 ( -1.132 -1.132 0.060) 1.603 4.947 ( -3.551 -3.551 5.854) 7.713 5.012 ( 2.354 2.354 2.639) 4.248 5.121 ( -2.384 -2.384 -1.483) 3.683 5.142 ( -0.480 -0.480 -1.393) 1.549 5.233 ( 0.065 0.065 2.050) 2.052 5.268 ( 0.713 0.713 2.249) 2.464 5.292 ( 7.407 7.407 0.219) 10.478 5.417 ( -1.848 -1.848 14.089) 14.329 5.491 ( -2.486 -2.486 3.688) 5.096 5.746 ( 4.212 4.212 -3.700) 7.013 5.776 ( 2.329 2.329 3.123) 4.539 6.029 ( -3.276 -3.276 2.606) 5.316 6.267 ( 1.525 1.525 1.054) 2.401 6.297 ( -6.331 -6.331 1.884) 9.149 6.375 ( 0.480 0.480 6.486) 6.521 6.488 ( -8.912 -8.912 -6.974) 14.404 6.694 ( -0.392 -0.392 2.894) 2.946 6.756 ( 3.271 3.271 -0.499) 4.653 6.789 ( 3.302 3.302 0.018) 4.670 6.816 ( -0.091 -0.091 0.090) 0.158 7.106 ( 9.352 9.352 -1.123) 13.274 7.132 ( 3.814 3.814 0.291) 5.402 7.302 ( 1.841 1.841 -2.950) 3.934 7.324 ( -2.380 -2.380 1.999) 3.915 7.404 ( 2.064 2.064 -3.162) 4.303 7.533 ( -1.377 -1.377 -2.235) 2.964 7.595 ( -0.629 -0.629 -2.047) 2.232 7.743 ( 4.161 4.161 0.936) 5.958 7.792 ( 10.879 10.879 -3.124) 15.699 7.902 ( 8.563 8.563 0.624) 12.126 8.934 ( 0.848 0.848 0.123) 1.206 9.249 ( -1.955 -1.955 -8.291) 8.740 9.885 ( -12.830 -12.830 16.959) 24.836 9.984 ( -8.314 -8.314 3.830) 12.366 10.683 ( -6.230 -6.230 -2.001) 9.035 10.931 ( -5.907 -5.907 -2.889) 8.839 11.218 ( 8.795 8.795 -6.877) 14.212 11.767 ( 5.376 5.376 -21.191) 22.514 ======================= Grid point 58 (16/50) ======================= q-point: ( 0.33 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 13.043 7.680 10.013) 18.148 0.974 ( 15.850 7.058 6.472) 18.518 1.481 ( -11.000 3.815 1.658) 11.760 1.736 ( -18.658 6.944 -4.941) 20.513 1.914 ( 17.903 9.615 7.978) 21.831 2.004 ( 12.331 -1.314 4.032) 13.040 2.203 ( 1.235 -3.264 -3.446) 4.904 2.235 ( 9.072 -0.228 -2.341) 9.372 2.317 ( 4.653 3.597 -3.120) 6.657 2.419 ( -2.168 -6.247 2.581) 7.098 2.526 ( -0.118 0.676 -1.905) 2.025 2.554 ( -2.859 -5.282 -0.992) 6.088 2.667 ( 3.594 1.423 -2.085) 4.392 3.013 ( 7.172 1.452 -5.082) 8.909 3.132 ( -3.876 10.152 -4.047) 11.596 3.268 ( -8.271 3.732 -6.982) 11.449 3.291 ( 4.777 10.771 3.268) 12.228 3.399 ( -1.761 6.811 -2.922) 7.617 3.738 ( 5.411 -8.434 6.656) 12.029 3.952 ( 6.145 -1.894 7.752) 10.072 4.003 ( -7.010 -6.624 -2.738) 10.025 4.075 ( 4.303 -0.452 1.885) 4.720 4.427 ( -5.074 -4.803 -2.747) 7.507 4.584 ( -7.578 -5.687 -2.600) 9.825 4.607 ( -2.713 -6.611 3.744) 8.068 4.666 ( -4.989 -2.975 0.962) 5.888 4.823 ( -1.516 -1.595 0.741) 2.322 4.875 ( -2.207 -2.303 3.349) 4.624 4.901 ( 1.582 -2.317 1.006) 2.980 5.035 ( -4.185 -0.956 -1.058) 4.421 5.089 ( 5.053 -0.731 3.214) 6.033 5.167 ( 1.824 -3.460 0.282) 3.922 5.234 ( 0.217 0.093 2.027) 2.041 5.278 ( 0.750 1.773 3.635) 4.113 5.361 ( -3.869 -1.484 9.561) 10.420 5.385 ( -3.985 -5.989 4.766) 8.629 5.495 ( 8.017 7.701 2.083) 11.310 5.744 ( -2.193 8.342 0.612) 8.647 5.872 ( 4.672 2.531 -0.101) 5.314 6.004 ( -0.199 -7.134 1.298) 7.254 6.140 ( -6.437 -5.920 3.767) 9.522 6.273 ( -9.911 -3.149 -1.009) 10.449 6.325 ( 1.909 1.655 2.898) 3.844 6.378 ( -0.345 0.353 7.012) 7.029 6.702 ( 1.511 -1.507 2.534) 3.312 6.777 ( -1.043 0.672 0.341) 1.287 6.845 ( 2.638 1.866 1.167) 3.435 6.859 ( 2.002 3.787 0.928) 4.383 7.191 ( 3.609 -0.097 2.451) 4.364 7.264 ( 0.630 -0.429 -2.130) 2.262 7.344 ( 4.705 -0.146 -2.884) 5.520 7.377 ( 6.484 -0.960 -2.397) 6.979 7.472 ( 1.359 0.555 -2.754) 3.121 7.521 ( 4.631 2.575 -0.581) 5.331 7.568 ( -1.494 0.740 -1.377) 2.162 7.781 ( -0.613 10.624 -1.169) 10.705 7.944 ( 5.355 14.410 -1.526) 15.449 8.063 ( 5.074 10.128 -0.956) 11.369 8.992 ( 5.747 1.768 -0.915) 6.082 9.219 ( -0.789 -1.647 -8.209) 8.409 9.619 ( -11.973 -0.835 9.405) 15.248 9.780 ( -12.343 -8.187 3.168) 15.146 10.646 ( 1.426 -15.874 -1.753) 16.034 10.815 ( -5.980 -11.603 -2.528) 13.296 11.409 ( 10.693 9.010 -9.000) 16.629 11.762 ( -5.046 4.591 -15.417) 16.859 ======================= Grid point 59 (17/50) ======================= q-point: (-0.50 0.17 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -7.111 2.927 5.481) 9.444 1.175 ( 7.111 2.927 5.481) 9.444 1.381 ( -13.035 8.669 -0.002) 15.654 1.381 ( 13.035 8.669 -0.002) 15.654 2.110 ( -5.833 -0.751 1.273) 6.017 2.110 ( 5.833 -0.751 1.273) 6.017 2.272 ( -5.430 1.125 -3.442) 6.527 2.272 ( 5.430 1.125 -3.442) 6.527 2.426 ( -4.646 -1.878 1.803) 5.325 2.426 ( 4.646 -1.878 1.803) 5.325 2.509 ( -3.561 -1.609 0.233) 3.915 2.509 ( 3.561 -1.609 0.233) 3.915 2.850 ( -17.181 4.226 3.694) 18.075 2.850 ( 17.181 4.226 3.694) 18.075 3.149 ( -5.537 5.255 -6.673) 10.139 3.149 ( 5.537 5.255 -6.673) 10.139 3.374 ( -3.111 10.379 -2.978) 11.237 3.374 ( 3.111 10.379 -2.978) 11.237 3.850 ( -7.086 -7.357 2.262) 10.462 3.850 ( 7.086 -7.357 2.262) 10.462 4.096 ( -5.653 -2.407 1.839) 6.414 4.096 ( 5.653 -2.407 1.839) 6.414 4.427 ( -6.699 -5.906 -2.273) 9.216 4.427 ( 6.699 -5.906 -2.273) 9.216 4.595 ( -1.695 -5.605 2.558) 6.390 4.595 ( 1.695 -5.605 2.558) 6.390 4.828 ( -1.731 -1.992 2.378) 3.552 4.828 ( 1.731 -1.992 2.378) 3.552 4.959 ( -3.650 -1.534 -0.435) 3.983 4.959 ( 3.650 -1.534 -0.435) 3.983 5.179 ( -2.137 -2.011 1.903) 3.497 5.179 ( 2.137 -2.011 1.903) 3.497 5.263 ( -4.243 -4.639 3.231) 7.068 5.263 ( 4.243 -4.639 3.231) 7.068 5.311 ( -2.858 0.283 7.109) 7.667 5.311 ( 2.858 0.283 7.109) 7.667 5.654 ( -7.077 9.326 1.259) 11.775 5.654 ( 7.077 9.326 1.259) 11.775 5.955 ( -4.466 -1.688 -0.135) 4.776 5.955 ( 4.466 -1.688 -0.135) 4.776 6.127 ( -4.824 -4.492 2.843) 7.179 6.127 ( 4.824 -4.492 2.843) 7.179 6.360 ( -1.437 0.760 5.940) 6.159 6.360 ( 1.437 0.760 5.940) 6.159 6.745 ( -2.343 -1.876 1.964) 3.588 6.745 ( 2.343 -1.876 1.964) 3.588 6.871 ( -0.449 4.943 1.394) 5.155 6.871 ( 0.449 4.943 1.394) 5.155 7.248 ( -1.990 -4.058 -0.048) 4.520 7.248 ( 1.990 -4.058 -0.048) 4.520 7.411 ( -2.589 -2.238 -3.549) 4.930 7.411 ( 2.589 -2.238 -3.549) 4.930 7.504 ( -3.380 1.702 -1.809) 4.194 7.504 ( 3.380 1.702 -1.809) 4.194 7.703 ( -7.728 9.832 -1.265) 12.570 7.703 ( 7.728 9.832 -1.265) 12.570 8.047 ( -5.095 13.400 -0.457) 14.343 8.047 ( 5.095 13.400 -0.457) 14.343 9.143 ( -8.357 2.473 -4.087) 9.626 9.143 ( 8.357 2.473 -4.087) 9.626 9.564 ( -7.393 -5.947 4.039) 10.312 9.564 ( 7.393 -5.947 4.039) 10.312 10.710 ( -4.728 -15.694 -2.176) 16.535 10.710 ( 4.728 -15.694 -2.176) 16.535 11.611 ( -9.860 7.043 -11.638) 16.801 11.611 ( 9.860 7.043 -11.638) 16.801 ======================= Grid point 65 (18/50) ======================= q-point: ( 0.33 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 9.444 9.444 11.187) 17.422 1.137 ( 10.381 10.381 4.397) 15.325 1.513 ( -1.544 -1.544 3.889) 4.460 1.760 ( -7.143 -7.143 -5.315) 11.414 1.994 ( -3.408 -3.408 0.507) 4.846 2.014 ( 5.199 5.199 3.011) 7.946 2.213 ( 4.909 4.909 -2.562) 7.400 2.278 ( -4.546 -4.546 2.430) 6.873 2.308 ( -1.921 -1.921 1.516) 3.111 2.407 ( 0.693 0.693 -5.792) 5.874 2.449 ( 12.219 12.219 5.314) 18.078 2.640 ( 6.860 6.860 2.137) 9.934 2.820 ( 8.487 8.487 -4.012) 12.656 3.030 ( 2.492 2.492 -6.719) 7.588 3.217 ( -3.383 -3.383 -3.515) 5.936 3.335 ( 1.034 1.034 -4.132) 4.383 3.377 ( -2.698 -2.698 -2.722) 4.687 3.590 ( 9.379 9.379 3.441) 13.703 3.674 ( 6.087 6.087 3.035) 9.128 3.828 ( -10.573 -10.573 -2.740) 15.201 3.928 ( 0.976 0.976 8.088) 8.205 4.080 ( 1.511 1.511 0.321) 2.162 4.302 ( -7.422 -7.422 -1.264) 10.572 4.441 ( -8.745 -8.745 -3.167) 12.767 4.491 ( -4.389 -4.389 3.431) 7.092 4.565 ( -6.610 -6.610 1.887) 9.537 4.798 ( -0.943 -0.943 1.106) 1.733 4.834 ( -2.400 -2.400 2.914) 4.474 4.889 ( 1.742 1.742 -0.298) 2.481 5.008 ( -2.410 -2.410 0.372) 3.428 5.089 ( 0.816 0.816 1.528) 1.915 5.132 ( 0.664 0.664 1.346) 1.641 5.214 ( -2.459 -2.459 2.182) 4.105 5.257 ( -5.370 -5.370 3.517) 8.369 5.296 ( 0.584 0.584 5.538) 5.599 5.343 ( -1.636 -1.636 9.903) 10.170 5.675 ( 9.557 9.557 0.741) 13.535 5.847 ( 1.385 1.385 -1.744) 2.622 5.916 ( -0.780 -0.780 3.364) 3.540 5.940 ( 2.897 2.897 2.273) 4.686 6.031 ( -4.198 -4.198 6.263) 8.629 6.174 ( -6.081 -6.081 0.381) 8.608 6.349 ( 1.111 1.111 6.203) 6.399 6.378 ( -0.268 -0.268 7.960) 7.969 6.682 ( -0.220 -0.220 2.440) 2.460 6.754 ( -2.483 -2.483 1.050) 3.665 6.909 ( 4.149 4.149 0.902) 5.936 6.943 ( 3.538 3.538 -0.018) 5.003 7.183 ( -0.071 -0.071 4.882) 4.883 7.236 ( -1.978 -1.978 2.423) 3.701 7.349 ( 1.231 1.231 -4.594) 4.913 7.410 ( -0.162 -0.162 -5.584) 5.588 7.482 ( 2.308 2.308 -1.426) 3.561 7.560 ( -1.011 -1.011 -1.216) 1.878 7.687 ( 12.532 12.532 -1.405) 17.778 7.931 ( 4.084 4.084 -2.649) 6.354 8.165 ( 8.285 8.285 -3.117) 12.125 8.256 ( 6.935 6.935 -3.359) 10.367 9.077 ( 7.181 7.181 -2.740) 10.518 9.172 ( -1.789 -1.789 -8.327) 8.703 9.576 ( -10.994 -10.994 3.012) 15.837 9.588 ( -4.353 -4.353 6.074) 8.649 10.392 ( -7.681 -7.681 0.122) 10.863 10.581 ( -11.928 -11.928 -1.310) 16.920 11.582 ( 8.513 8.513 -10.737) 16.132 11.796 ( -1.267 -1.267 -13.974) 14.088 ======================= Grid point 66 (19/50) ======================= q-point: (-0.50 0.33 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( -2.517 5.088 7.646) 9.523 1.262 ( 2.517 5.088 7.646) 9.523 1.539 ( -9.545 7.308 0.976) 12.061 1.539 ( 9.545 7.308 0.976) 12.061 2.063 ( -8.354 -8.274 -0.176) 11.759 2.063 ( 8.354 -8.274 -0.176) 11.759 2.166 ( -6.253 -4.691 4.344) 8.943 2.166 ( 6.253 -4.691 4.344) 8.943 2.385 ( -3.216 2.280 -8.804) 9.646 2.385 ( 3.216 2.280 -8.804) 9.646 2.699 ( -4.576 12.203 5.450) 14.126 2.699 ( 4.576 12.203 5.450) 14.126 3.001 ( -14.955 10.681 1.498) 18.439 3.001 ( 14.955 10.681 1.498) 18.439 3.152 ( -8.599 -1.972 -8.042) 11.938 3.152 ( 8.599 -1.972 -8.042) 11.938 3.559 ( -11.544 -5.101 -2.549) 12.876 3.559 ( 11.544 -5.101 -2.549) 12.876 3.739 ( -2.162 7.265 3.812) 8.484 3.739 ( 2.162 7.265 3.812) 8.484 4.043 ( -8.216 -2.638 1.916) 8.839 4.043 ( 8.216 -2.638 1.916) 8.839 4.272 ( -7.072 -9.815 -2.344) 12.323 4.272 ( 7.072 -9.815 -2.344) 12.323 4.467 ( -2.316 -6.375 2.869) 7.364 4.467 ( 2.316 -6.375 2.869) 7.364 4.798 ( -1.067 -1.285 1.643) 2.343 4.798 ( 1.067 -1.285 1.643) 2.343 4.945 ( -3.568 0.436 -0.076) 3.595 4.945 ( 3.568 0.436 -0.076) 3.595 5.135 ( -3.390 -3.323 1.471) 4.970 5.135 ( 3.390 -3.323 1.471) 4.970 5.181 ( -2.637 -2.147 3.385) 4.798 5.181 ( 2.637 -2.147 3.385) 4.798 5.313 ( -1.310 -0.371 7.340) 7.465 5.313 ( 1.310 -0.371 7.340) 7.465 5.820 ( -4.396 6.326 -0.077) 7.704 5.820 ( 4.396 6.326 -0.077) 7.704 5.924 ( -2.379 -0.102 4.330) 4.941 5.924 ( 2.379 -0.102 4.330) 4.941 6.063 ( -5.230 -2.575 2.858) 6.492 6.063 ( 5.230 -2.575 2.858) 6.492 6.368 ( -0.784 0.179 7.625) 7.667 6.368 ( 0.784 0.179 7.625) 7.667 6.704 ( -2.329 -2.233 1.866) 3.728 6.704 ( 2.329 -2.233 1.866) 3.728 6.967 ( -1.312 4.550 0.682) 4.784 6.967 ( 1.312 4.550 0.682) 4.784 7.197 ( -1.735 -1.678 3.500) 4.252 7.197 ( 1.735 -1.678 3.500) 4.252 7.384 ( -1.917 -0.704 -4.982) 5.384 7.384 ( 1.917 -0.704 -4.982) 5.384 7.529 ( -2.083 0.816 -1.271) 2.573 7.529 ( 2.083 0.816 -1.271) 2.573 7.902 ( -7.453 9.930 -2.553) 12.675 7.902 ( 7.453 9.930 -2.553) 12.675 8.280 ( -3.573 9.069 -3.145) 10.242 8.280 ( 3.573 9.069 -3.145) 10.242 9.179 ( -1.709 -1.036 -7.888) 8.138 9.179 ( 1.709 -1.036 -7.888) 8.138 9.471 ( -4.064 -0.702 5.469) 6.850 9.471 ( 4.064 -0.702 5.469) 6.850 10.392 ( -6.528 -15.349 -0.084) 16.680 10.392 ( 6.528 -15.349 -0.084) 16.680 11.723 ( -5.942 4.088 -12.379) 14.327 11.723 ( 5.942 4.088 -12.379) 14.327 ======================= Grid point 76 (20/50) ======================= q-point: (-0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 0.000 0.000 9.058) 9.058 1.320 ( 0.000 0.000 9.058) 9.058 1.635 ( -0.000 -0.000 -0.542) 0.542 1.635 ( 0.000 0.000 -0.542) 0.542 1.919 ( 0.000 0.000 2.270) 2.270 1.919 ( 0.000 0.000 2.270) 2.270 2.145 ( 0.000 0.000 5.640) 5.640 2.145 ( 0.000 0.000 5.640) 5.640 2.414 ( 0.000 0.000 -11.495) 11.495 2.414 ( 0.000 0.000 -11.495) 11.495 2.848 ( -0.000 -0.000 6.890) 6.890 2.848 ( -0.000 -0.000 6.890) 6.890 3.082 ( 0.000 0.000 -8.511) 8.511 3.082 ( 0.000 0.000 -8.511) 8.511 3.290 ( -0.000 -0.000 -0.561) 0.561 3.290 ( 0.000 0.000 -0.561) 0.561 3.301 ( -0.000 -0.000 1.355) 1.355 3.301 ( 0.000 0.000 1.355) 1.355 3.953 ( -0.000 -0.000 5.698) 5.698 3.953 ( 0.000 0.000 5.698) 5.698 3.995 ( -0.000 -0.000 -2.523) 2.523 3.995 ( 0.000 0.000 -2.523) 2.523 4.109 ( 0.000 0.000 -2.429) 2.429 4.109 ( 0.000 0.000 -2.429) 2.429 4.398 ( 0.000 0.000 2.817) 2.817 4.398 ( 0.000 0.000 2.817) 2.817 4.784 ( 0.000 0.000 1.284) 1.284 4.784 ( 0.000 0.000 1.284) 1.284 4.959 ( 0.000 0.000 0.409) 0.409 4.959 ( 0.000 0.000 0.409) 0.409 5.089 ( 0.000 0.000 0.504) 0.504 5.089 ( 0.000 0.000 0.504) 0.504 5.166 ( 0.000 0.000 4.539) 4.539 5.166 ( 0.000 0.000 4.539) 4.539 5.308 ( 0.000 0.000 6.769) 6.769 5.308 ( 0.000 0.000 6.769) 6.769 5.859 ( 0.000 0.000 1.936) 1.936 5.859 ( 0.000 0.000 1.936) 1.936 5.971 ( 0.000 0.000 4.998) 4.998 5.971 ( 0.000 0.000 4.998) 4.998 6.017 ( -0.000 -0.000 1.618) 1.618 6.017 ( 0.000 0.000 1.618) 1.618 6.370 ( 0.000 0.000 8.134) 8.134 6.370 ( 0.000 0.000 8.134) 8.134 6.678 ( 0.000 0.000 2.049) 2.049 6.678 ( 0.000 0.000 2.049) 2.049 7.019 ( 0.000 0.000 -0.057) 0.057 7.019 ( 0.000 0.000 -0.057) 0.057 7.176 ( -0.000 -0.000 4.752) 4.752 7.176 ( 0.000 0.000 4.752) 4.752 7.379 ( 0.000 0.000 -5.394) 5.394 7.379 ( 0.000 0.000 -5.394) 5.394 7.537 ( 0.000 0.000 -1.155) 1.155 7.537 ( 0.000 0.000 -1.155) 1.155 8.013 ( 0.000 0.000 -2.942) 2.942 8.013 ( 0.000 0.000 -2.942) 2.942 8.371 ( 0.000 0.000 -3.439) 3.439 8.371 ( 0.000 0.000 -3.439) 3.439 9.134 ( 0.000 0.000 -6.787) 6.787 9.134 ( -0.000 -0.000 -6.787) 6.787 9.507 ( -0.000 -0.000 2.331) 2.331 9.507 ( 0.000 0.000 2.331) 2.331 10.217 ( 0.000 0.000 1.458) 1.458 10.217 ( 0.000 0.000 1.458) 1.458 11.762 ( 0.000 0.000 -12.641) 12.641 11.762 ( 0.000 0.000 -12.641) 12.641 ======================= Grid point 98 (21/50) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 0.000 0.000 20.809) 20.809 0.879 ( 0.000 0.000 20.809) 20.809 1.585 ( -0.000 -0.000 34.723) 34.723 1.806 ( 0.000 0.000 -1.747) 1.747 1.841 ( 0.000 -0.000 -3.264) 3.264 1.887 ( -0.000 0.000 -2.285) 2.285 1.887 ( 0.000 0.000 -2.285) 2.285 2.075 ( -0.000 0.000 -11.982) 11.982 2.075 ( -0.000 0.000 -11.982) 11.982 2.110 ( -0.000 -0.000 -11.255) 11.255 2.343 ( 0.000 0.000 -19.798) 19.798 2.567 ( 0.000 0.000 -14.015) 14.015 2.567 ( 0.000 0.000 -14.015) 14.015 2.869 ( -0.000 -0.000 15.062) 15.062 2.957 ( 0.000 0.000 1.510) 1.510 2.957 ( 0.000 0.000 1.510) 1.510 3.104 ( 0.000 -0.000 11.577) 11.577 3.878 ( -0.000 0.000 2.570) 2.570 3.916 ( -0.000 -0.000 -4.752) 4.752 3.998 ( 0.000 0.000 9.986) 9.986 3.998 ( 0.000 0.000 9.986) 9.986 4.111 ( 0.000 0.000 -10.165) 10.165 4.484 ( -0.000 -0.000 -1.982) 1.982 4.807 ( -0.000 -0.000 -5.381) 5.381 4.862 ( 0.000 0.000 1.703) 1.703 4.883 ( -0.000 -0.000 4.493) 4.493 4.883 ( -0.000 0.000 4.493) 4.493 4.984 ( 0.000 0.000 2.274) 2.274 4.984 ( 0.000 0.000 2.274) 2.274 5.013 ( 0.000 0.000 -2.589) 2.589 5.110 ( 0.000 0.000 -0.756) 0.756 5.110 ( 0.000 0.000 -0.756) 0.756 5.192 ( -0.000 0.000 4.527) 4.527 5.280 ( 0.000 0.000 1.937) 1.937 5.412 ( 0.000 0.000 0.884) 0.884 5.459 ( 0.000 0.000 3.486) 3.486 5.459 ( 0.000 0.000 3.486) 3.486 5.785 ( 0.000 -0.000 14.032) 14.032 5.930 ( 0.000 0.000 7.051) 7.051 6.175 ( 0.000 0.000 4.495) 4.495 6.175 ( 0.000 0.000 4.495) 4.495 6.351 ( -0.000 -0.000 -17.487) 17.487 6.509 ( 0.000 0.000 9.614) 9.614 6.595 ( -0.000 0.000 5.501) 5.501 6.686 ( 0.000 0.000 -1.190) 1.190 6.686 ( 0.000 0.000 -1.190) 1.190 6.823 ( 0.000 0.000 3.753) 3.753 6.823 ( 0.000 0.000 3.753) 3.753 6.898 ( 0.000 0.000 0.373) 0.373 6.995 ( -0.000 -0.000 -3.875) 3.875 7.148 ( 0.000 0.000 -5.510) 5.510 7.319 ( -0.000 0.000 -2.949) 2.949 7.319 ( -0.000 -0.000 -2.949) 2.949 7.413 ( -0.000 -0.000 -5.366) 5.366 7.554 ( -0.000 -0.000 -2.236) 2.236 7.554 ( 0.000 -0.000 -2.236) 2.236 7.765 ( -0.000 0.000 2.420) 2.420 7.765 ( 0.000 0.000 2.420) 2.420 8.931 ( 0.000 0.000 0.219) 0.219 9.187 ( 0.000 0.000 -6.310) 6.310 10.290 ( 0.000 0.000 8.321) 8.321 10.729 ( -0.000 0.000 -4.578) 4.578 10.729 ( 0.000 0.000 -4.578) 4.578 10.944 ( 0.000 0.000 -5.300) 5.300 10.958 ( 0.000 0.000 -4.548) 4.548 10.958 ( 0.000 0.000 -4.548) 4.548 ======================= Grid point 99 (22/50) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 6.103 0.000 18.400) 19.386 0.970 ( 7.133 0.000 19.717) 20.967 1.671 ( 4.974 0.000 12.516) 13.468 1.681 ( -9.186 0.000 0.190) 9.188 1.896 ( -2.858 0.000 3.551) 4.558 1.903 ( 7.068 0.000 -2.629) 7.542 2.002 ( 6.533 0.000 -4.141) 7.735 2.025 ( 5.847 0.000 0.309) 5.855 2.128 ( 5.115 0.000 -9.597) 10.876 2.219 ( 8.199 0.000 -10.328) 13.186 2.394 ( 6.593 0.000 -13.544) 15.063 2.578 ( 1.055 0.000 -11.936) 11.983 2.698 ( 7.546 0.000 -13.498) 15.465 2.727 ( -8.546 0.000 4.845) 9.823 2.877 ( -2.701 0.000 -3.154) 4.153 3.061 ( 4.925 0.000 7.847) 9.265 3.189 ( 4.781 0.000 9.595) 10.720 3.778 ( -10.691 0.000 8.369) 13.577 3.925 ( 2.706 0.000 -2.154) 3.458 3.988 ( -0.956 0.000 8.381) 8.436 4.032 ( 2.956 0.000 2.233) 3.705 4.080 ( -2.914 0.000 -7.784) 8.311 4.465 ( -1.964 0.000 -1.845) 2.695 4.728 ( -6.212 0.000 -2.862) 6.840 4.795 ( -5.360 0.000 1.094) 5.471 4.859 ( -3.223 0.000 5.095) 6.029 4.886 ( -0.774 0.000 3.272) 3.362 4.928 ( -0.472 0.000 0.659) 0.811 5.036 ( 5.751 0.000 2.253) 6.176 5.059 ( -3.067 0.000 -1.897) 3.606 5.124 ( -4.033 0.000 3.684) 5.462 5.161 ( 6.532 0.000 -0.391) 6.543 5.167 ( 4.445 0.000 2.732) 5.218 5.265 ( -1.072 0.000 2.094) 2.352 5.351 ( 0.118 0.000 2.294) 2.297 5.582 ( 6.260 0.000 2.681) 6.810 5.588 ( 7.611 0.000 0.199) 7.613 5.747 ( -4.005 0.000 13.282) 13.873 5.877 ( -4.060 0.000 6.570) 7.723 6.171 ( -1.096 0.000 -1.932) 2.221 6.181 ( 0.606 0.000 4.481) 4.522 6.331 ( -2.892 0.000 -7.448) 7.990 6.484 ( -7.479 0.000 3.771) 8.376 6.529 ( 1.026 0.000 9.970) 10.022 6.668 ( 1.274 0.000 -3.358) 3.592 6.724 ( 0.662 0.000 1.075) 1.262 6.818 ( 3.147 0.000 3.453) 4.672 6.850 ( 2.600 0.000 1.616) 3.061 7.008 ( 2.546 0.000 -2.780) 3.770 7.057 ( 9.336 0.000 -0.239) 9.339 7.204 ( 4.979 0.000 -4.336) 6.602 7.294 ( 1.484 0.000 -5.637) 5.829 7.341 ( 2.572 0.000 -2.452) 3.553 7.495 ( 1.413 0.000 -1.457) 2.029 7.539 ( -1.597 0.000 -2.234) 2.746 7.622 ( 8.920 0.000 -3.070) 9.433 7.739 ( -2.639 0.000 2.128) 3.390 7.848 ( 7.478 0.000 1.655) 7.659 8.932 ( 0.257 0.000 0.006) 0.257 9.150 ( -2.848 0.000 -5.760) 6.426 10.174 ( -12.870 0.000 6.226) 14.297 10.287 ( -26.075 0.000 6.962) 26.988 10.736 ( 0.713 0.000 -4.614) 4.669 10.933 ( -2.397 0.000 -4.564) 5.155 10.963 ( 5.346 0.000 -7.473) 9.189 11.265 ( 11.412 0.000 -14.283) 18.282 ======================= Grid point 100 (23/50) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 9.575 0.000 13.265) 16.360 1.114 ( 8.284 0.000 14.860) 17.014 1.493 ( -10.242 0.000 3.629) 10.866 1.543 ( -12.884 0.000 -2.893) 13.205 1.995 ( 9.112 0.000 -2.108) 9.353 2.048 ( 7.016 0.000 -3.833) 7.995 2.111 ( 4.419 0.000 -4.813) 6.534 2.220 ( 4.764 0.000 6.557) 8.105 2.238 ( 5.283 0.000 -5.126) 7.361 2.407 ( 15.028 0.000 2.756) 15.279 2.503 ( -8.732 0.000 1.661) 8.889 2.582 ( 12.102 0.000 -5.660) 13.360 2.718 ( 8.360 0.000 -10.242) 13.220 2.722 ( -0.888 0.000 -6.102) 6.167 2.953 ( 5.218 0.000 -14.312) 15.234 3.084 ( -3.402 0.000 5.178) 6.196 3.229 ( -0.559 0.000 6.229) 6.254 3.507 ( -16.181 0.000 12.408) 20.391 3.967 ( -0.794 0.000 4.080) 4.156 4.016 ( 6.390 0.000 -2.016) 6.701 4.019 ( -2.929 0.000 -0.482) 2.969 4.110 ( 4.712 0.000 -0.268) 4.719 4.413 ( -2.812 0.000 -1.780) 3.328 4.587 ( -8.428 0.000 -3.540) 9.141 4.710 ( -2.821 0.000 1.341) 3.124 4.770 ( -5.114 0.000 4.282) 6.670 4.885 ( 1.379 0.000 4.513) 4.719 4.939 ( 1.225 0.000 0.349) 1.274 5.003 ( -2.217 0.000 -2.108) 3.060 5.031 ( -4.959 0.000 5.742) 7.587 5.191 ( 9.853 0.000 3.749) 10.542 5.228 ( 1.046 0.000 1.040) 1.475 5.253 ( -0.509 0.000 1.587) 1.666 5.289 ( 7.615 0.000 2.798) 8.113 5.441 ( 7.688 0.000 2.565) 8.105 5.590 ( -7.210 0.000 3.978) 8.234 5.628 ( -8.231 0.000 9.219) 12.359 5.646 ( -0.066 0.000 2.836) 2.837 5.869 ( 3.476 0.000 3.437) 4.889 6.076 ( -7.235 0.000 -5.192) 8.905 6.203 ( 1.819 0.000 4.423) 4.783 6.344 ( 4.347 0.000 3.988) 5.899 6.351 ( -6.025 0.000 3.831) 7.140 6.515 ( -2.461 0.000 7.138) 7.550 6.741 ( 5.002 0.000 -1.136) 5.129 6.745 ( 2.313 0.000 0.445) 2.355 6.869 ( -1.325 0.000 -0.003) 1.325 6.873 ( 0.949 0.000 2.766) 2.925 7.103 ( 6.318 0.000 -6.253) 8.889 7.189 ( 4.058 0.000 -1.085) 4.200 7.312 ( 5.793 0.000 -2.974) 6.512 7.383 ( 6.124 0.000 -4.017) 7.324 7.424 ( 5.843 0.000 -1.175) 5.960 7.487 ( -1.002 0.000 -0.699) 1.222 7.493 ( -3.130 0.000 -2.263) 3.862 7.665 ( -5.043 0.000 1.310) 5.210 7.813 ( 9.300 0.000 1.813) 9.475 7.976 ( 3.923 0.000 1.114) 4.078 8.953 ( 2.616 0.000 -2.040) 3.317 9.125 ( 0.219 0.000 -3.759) 3.765 9.790 ( -17.414 0.000 5.665) 18.312 9.947 ( -15.268 0.000 4.631) 15.955 10.760 ( 1.849 0.000 -4.670) 5.022 10.874 ( -3.542 0.000 -4.612) 5.815 11.097 ( 8.090 0.000 -10.363) 13.146 11.350 ( -1.530 0.000 -16.052) 16.125 ======================= Grid point 101 (24/50) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( -10.570 0.000 8.030) 13.274 1.292 ( 10.570 0.000 8.030) 13.274 1.303 ( -11.436 0.000 5.858) 12.849 1.303 ( 11.436 0.000 5.858) 12.849 2.142 ( -1.893 0.000 -4.639) 5.010 2.142 ( 1.893 0.000 -4.639) 5.010 2.159 ( -7.391 0.000 -2.987) 7.972 2.159 ( 7.391 0.000 -2.987) 7.972 2.344 ( -6.961 0.000 -2.056) 7.258 2.344 ( 6.961 0.000 -2.056) 7.258 2.658 ( -6.545 0.000 -1.111) 6.639 2.658 ( 6.545 0.000 -1.111) 6.639 2.879 ( -14.610 0.000 -2.618) 14.843 2.879 ( 14.610 0.000 -2.618) 14.843 2.930 ( -11.444 0.000 -2.754) 11.770 2.930 ( 11.444 0.000 -2.754) 11.770 3.259 ( -7.095 0.000 5.994) 9.288 3.259 ( 7.095 0.000 5.994) 9.288 3.975 ( -1.587 0.000 3.099) 3.482 3.975 ( 1.587 0.000 3.099) 3.482 4.133 ( -3.988 0.000 -0.916) 4.092 4.133 ( 3.988 0.000 -0.916) 4.092 4.431 ( -6.154 0.000 -3.063) 6.874 4.431 ( 6.154 0.000 -3.063) 6.874 4.699 ( -1.763 0.000 2.497) 3.057 4.699 ( 1.763 0.000 2.497) 3.057 4.941 ( -4.140 0.000 5.346) 6.761 4.941 ( 4.140 0.000 5.346) 6.761 4.968 ( -1.660 0.000 -0.732) 1.814 4.968 ( 1.660 0.000 -0.732) 1.814 5.241 ( -0.629 0.000 1.439) 1.571 5.241 ( 0.629 0.000 1.439) 1.571 5.397 ( -10.383 0.000 5.836) 11.911 5.397 ( 10.383 0.000 5.836) 11.911 5.456 ( -8.391 0.000 4.144) 9.359 5.456 ( 8.391 0.000 4.144) 9.359 5.582 ( -6.095 0.000 2.767) 6.694 5.582 ( 6.095 0.000 2.767) 6.694 5.955 ( -5.242 0.000 0.780) 5.299 5.955 ( 5.242 0.000 0.780) 5.299 6.256 ( -3.864 0.000 4.188) 5.698 6.256 ( 3.864 0.000 4.188) 5.698 6.441 ( -4.898 0.000 4.952) 6.965 6.441 ( 4.898 0.000 4.952) 6.965 6.811 ( -3.965 0.000 -0.252) 3.973 6.811 ( 3.965 0.000 -0.252) 3.973 6.837 ( -4.223 0.000 1.398) 4.449 6.837 ( 4.223 0.000 1.398) 4.449 7.200 ( -2.854 0.000 -4.237) 5.109 7.200 ( 2.854 0.000 -4.237) 5.109 7.415 ( -4.759 0.000 -2.366) 5.314 7.415 ( 4.759 0.000 -2.366) 5.314 7.465 ( -1.966 0.000 -1.967) 2.781 7.465 ( 1.966 0.000 -1.967) 2.781 7.551 ( -6.576 0.000 0.121) 6.577 7.551 ( 6.576 0.000 0.121) 6.577 7.959 ( -5.313 0.000 3.475) 6.349 7.959 ( 5.313 0.000 3.475) 6.349 9.061 ( -7.399 0.000 -2.898) 7.946 9.061 ( 7.399 0.000 -2.898) 7.946 9.697 ( -7.751 0.000 3.099) 8.348 9.697 ( 7.751 0.000 3.099) 8.348 10.808 ( -3.114 0.000 -4.667) 5.611 10.808 ( 3.114 0.000 -4.667) 5.611 11.253 ( -7.456 0.000 -13.766) 15.656 11.253 ( 7.456 0.000 -13.766) 15.656 ======================= Grid point 106 (25/50) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 5.213 5.213 16.440) 18.018 1.061 ( 8.323 8.323 18.530) 21.953 1.626 ( -1.223 -1.223 2.189) 2.790 1.846 ( 1.938 1.938 -0.686) 2.825 1.867 ( -4.753 -4.753 -10.101) 12.133 1.873 ( 6.562 6.562 5.299) 10.687 2.042 ( 1.988 1.988 0.545) 2.864 2.105 ( 9.348 9.348 8.751) 15.854 2.130 ( 5.517 5.517 -5.043) 9.290 2.328 ( 7.976 7.976 -10.086) 15.132 2.363 ( 1.521 1.521 -8.876) 9.133 2.643 ( -2.110 -2.110 -6.558) 7.205 2.647 ( -3.778 -3.778 3.380) 6.322 2.776 ( 6.015 6.015 -18.232) 20.119 2.911 ( 3.149 3.149 -7.190) 8.457 2.971 ( -1.098 -1.098 7.747) 7.901 3.336 ( 8.241 8.241 9.527) 15.053 3.806 ( -5.395 -5.395 7.925) 11.001 3.813 ( -2.160 -2.160 7.456) 8.057 3.993 ( -3.511 -3.511 -4.534) 6.724 3.994 ( 0.172 0.172 -0.611) 0.657 4.083 ( 0.243 0.243 -0.494) 0.601 4.441 ( -2.369 -2.369 -1.723) 3.768 4.669 ( -5.705 -5.705 -3.008) 8.610 4.772 ( -3.674 -3.674 1.229) 5.339 4.788 ( -5.193 -5.193 5.059) 8.918 4.873 ( -1.446 -1.446 -0.026) 2.045 4.887 ( -0.877 -0.877 3.646) 3.851 5.045 ( -1.046 -1.046 2.021) 2.505 5.080 ( -1.146 -1.146 4.768) 5.036 5.099 ( -1.194 -1.194 -0.734) 1.841 5.122 ( 1.239 1.239 0.149) 1.758 5.249 ( 4.781 4.781 -0.118) 6.762 5.320 ( 2.458 2.458 1.936) 3.978 5.341 ( 2.942 2.942 5.027) 6.525 5.568 ( -0.289 -0.289 3.374) 3.398 5.694 ( 5.312 5.312 2.553) 7.934 5.712 ( -3.073 -3.073 10.434) 11.303 5.865 ( -0.223 -0.223 5.296) 5.305 6.088 ( -3.134 -3.134 1.460) 4.667 6.300 ( 5.425 5.425 2.569) 8.091 6.320 ( -2.512 -2.512 -7.045) 7.890 6.366 ( -6.951 -6.951 4.567) 10.840 6.546 ( 1.208 1.208 9.972) 10.117 6.727 ( 1.296 1.296 0.708) 1.964 6.772 ( 2.854 2.854 -1.863) 4.446 6.798 ( 1.411 1.411 3.886) 4.369 6.825 ( 0.047 0.047 0.079) 0.104 7.064 ( 6.123 6.123 -3.027) 9.173 7.141 ( 5.978 5.978 0.551) 8.472 7.215 ( 0.354 0.354 -5.646) 5.668 7.323 ( 4.616 4.616 -4.297) 7.816 7.348 ( 1.050 1.050 0.512) 1.571 7.492 ( -1.116 -1.116 -1.374) 2.092 7.553 ( -0.084 -0.084 -1.724) 1.728 7.715 ( 9.384 9.384 -5.008) 14.185 7.776 ( 1.183 1.183 2.090) 2.677 7.898 ( 6.413 6.413 -0.684) 9.095 8.935 ( 0.563 0.563 0.000) 0.796 9.113 ( -3.029 -3.029 -5.904) 7.294 10.079 ( -10.022 -10.022 5.126) 15.072 10.124 ( -15.709 -15.709 7.228) 23.362 10.637 ( -4.749 -4.749 -2.071) 7.028 10.865 ( -5.061 -5.061 -3.117) 7.807 11.038 ( 6.143 6.143 -10.261) 13.445 11.375 ( 6.049 6.049 -16.966) 19.000 ======================= Grid point 107 (26/50) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 8.669 4.022 10.978) 14.555 1.222 ( 8.116 9.721 15.562) 20.063 1.540 ( -7.339 4.816 3.856) 9.587 1.643 ( -12.946 6.936 -2.751) 14.942 1.929 ( 7.544 -0.908 -3.004) 8.171 2.062 ( 7.336 0.471 -4.090) 8.413 2.126 ( 2.647 -3.473 -4.938) 6.592 2.232 ( 6.289 0.082 -4.351) 7.647 2.330 ( 6.139 5.672 7.699) 11.364 2.440 ( 3.073 5.656 -4.965) 8.129 2.481 ( 2.430 0.243 5.793) 6.287 2.554 ( 7.870 3.695 2.082) 8.940 2.622 ( 0.938 -6.188 -3.074) 6.973 2.888 ( 5.877 7.168 -16.810) 19.197 2.963 ( 2.299 -0.802 0.380) 2.464 3.045 ( 4.457 4.738 -7.997) 10.308 3.417 ( -0.682 12.189 5.678) 13.464 3.536 ( -16.042 3.540 10.827) 19.675 3.885 ( 1.910 -7.677 6.671) 10.348 3.930 ( -0.905 -7.831 -3.630) 8.678 4.021 ( 3.388 -0.266 -0.905) 3.517 4.104 ( 2.346 -0.986 0.222) 2.555 4.379 ( -3.518 -3.452 -1.375) 5.117 4.528 ( -8.494 -5.902 -3.331) 10.866 4.682 ( -3.961 -4.491 2.063) 6.333 4.697 ( -4.162 -5.867 3.273) 7.903 4.864 ( -0.207 -1.556 3.110) 3.484 4.892 ( 1.676 -2.543 0.414) 3.074 4.977 ( -4.009 -3.832 4.379) 7.067 5.012 ( -3.448 0.587 -1.108) 3.669 5.166 ( 5.250 -3.249 2.932) 6.835 5.181 ( 3.211 -1.561 2.035) 4.110 5.281 ( 0.295 0.400 2.185) 2.241 5.364 ( 3.212 5.419 3.824) 7.369 5.439 ( 0.389 -3.718 3.670) 5.239 5.558 ( 3.529 4.138 3.765) 6.614 5.610 ( -6.708 -1.635 11.137) 13.103 5.756 ( -0.162 5.836 0.830) 5.896 5.896 ( 3.131 3.072 2.817) 5.213 6.031 ( -3.288 -2.352 -0.058) 4.043 6.223 ( -3.286 -0.085 4.247) 5.371 6.280 ( -3.962 -4.915 3.903) 7.422 6.404 ( 4.992 4.796 4.324) 8.162 6.546 ( -1.585 1.922 8.734) 9.082 6.742 ( 1.268 0.182 0.634) 1.429 6.785 ( 1.143 0.951 0.285) 1.514 6.848 ( 1.868 1.582 -1.563) 2.904 6.889 ( 3.328 1.161 2.280) 4.198 7.170 ( 2.549 5.146 -6.166) 8.426 7.217 ( 3.125 3.278 -2.035) 4.965 7.281 ( 5.088 -2.121 -1.194) 5.640 7.378 ( 2.361 -0.695 1.825) 3.064 7.415 ( 1.749 0.234 -2.215) 2.832 7.499 ( 2.525 3.057 -1.209) 4.146 7.543 ( 1.485 2.338 -0.800) 2.883 7.760 ( -2.543 7.339 -0.826) 7.811 7.904 ( 8.902 8.429 -2.643) 12.541 8.031 ( 4.847 5.836 -1.891) 7.819 8.961 ( 2.572 1.232 -2.243) 3.628 9.086 ( 0.863 -3.724 -4.850) 6.175 9.763 ( -16.181 -2.981 4.829) 17.147 9.858 ( -13.599 -8.685 4.200) 16.673 10.608 ( 1.084 -12.395 -1.572) 12.541 10.760 ( -5.606 -9.525 -2.424) 11.315 11.175 ( 7.765 6.186 -13.266) 16.570 11.413 ( -2.052 4.059 -17.722) 18.297 ======================= Grid point 108 (27/50) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( -5.689 3.621 6.944) 9.680 1.307 ( 5.689 3.621 6.944) 9.680 1.444 ( -4.805 10.651 7.308) 13.782 1.444 ( 4.805 10.651 7.308) 13.782 2.074 ( -5.971 -1.828 -5.496) 8.318 2.074 ( 5.971 -1.828 -5.496) 8.318 2.203 ( -6.702 -0.485 -2.585) 7.200 2.203 ( 6.702 -0.485 -2.585) 7.200 2.418 ( -4.128 0.150 -2.313) 4.734 2.418 ( 4.128 0.150 -2.313) 4.734 2.549 ( -5.255 0.073 1.805) 5.557 2.549 ( 5.255 0.073 1.805) 5.557 2.906 ( -11.175 2.952 -5.581) 12.835 2.906 ( 11.175 2.952 -5.581) 12.835 3.015 ( -4.537 4.411 1.778) 6.573 3.015 ( 4.537 4.411 1.778) 6.573 3.355 ( -1.413 9.344 1.607) 9.586 3.355 ( 1.413 9.344 1.607) 9.586 3.909 ( -1.855 -6.305 3.404) 7.402 3.909 ( 1.855 -6.305 3.404) 7.402 4.115 ( -3.571 -1.758 -0.276) 3.990 4.115 ( 3.571 -1.758 -0.276) 3.990 4.377 ( -5.312 -5.486 -2.695) 8.098 4.377 ( 5.312 -5.486 -2.695) 8.098 4.647 ( -0.569 -5.693 2.457) 6.226 4.647 ( 0.569 -5.693 2.457) 6.226 4.887 ( -2.288 -2.891 2.679) 4.557 4.887 ( 2.288 -2.891 2.679) 4.557 4.957 ( -2.213 -1.558 0.816) 2.826 4.957 ( 2.213 -1.558 0.816) 2.826 5.221 ( -0.774 -1.470 2.068) 2.652 5.221 ( 0.774 -1.470 2.068) 2.652 5.336 ( -5.835 -5.694 3.594) 8.910 5.336 ( 5.835 -5.694 3.594) 8.910 5.474 ( -6.548 2.497 7.965) 10.609 5.474 ( 6.548 2.497 7.965) 10.609 5.688 ( -6.470 7.645 1.870) 10.188 5.688 ( 6.470 7.645 1.870) 10.188 5.963 ( -3.591 1.102 1.222) 3.950 5.963 ( 3.591 1.102 1.222) 3.950 6.217 ( -2.103 -2.569 6.075) 6.923 6.217 ( 2.103 -2.569 6.075) 6.923 6.491 ( -3.879 3.488 6.323) 8.198 6.491 ( 3.879 3.488 6.323) 8.198 6.779 ( -1.907 -1.951 0.528) 2.779 6.779 ( 1.907 -1.951 0.528) 2.779 6.894 ( -2.280 4.178 0.435) 4.779 6.894 ( 2.280 4.178 0.435) 4.779 7.216 ( -2.336 1.439 -3.524) 4.466 7.216 ( 2.336 1.439 -3.524) 4.466 7.365 ( -3.108 -3.490 0.266) 4.681 7.365 ( 3.108 -3.490 0.266) 4.681 7.468 ( -3.347 2.210 -1.421) 4.255 7.468 ( 3.347 2.210 -1.421) 4.255 7.671 ( -6.891 8.158 -1.750) 10.821 7.671 ( 6.891 8.158 -1.750) 10.821 8.034 ( -4.193 7.349 -0.729) 8.492 8.034 ( 4.193 7.349 -0.729) 8.492 9.056 ( -5.711 -0.590 -4.265) 7.152 9.056 ( 5.711 -0.590 -4.265) 7.152 9.644 ( -5.435 -4.906 3.431) 8.085 9.644 ( 5.435 -4.906 3.431) 8.085 10.662 ( -4.233 -12.662 -2.055) 13.508 10.662 ( 4.233 -12.662 -2.055) 13.508 11.321 ( -6.851 5.012 -16.001) 18.113 11.321 ( 6.851 5.012 -16.001) 18.113 ======================= Grid point 114 (28/50) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 7.652 7.652 7.148) 12.969 1.398 ( 7.088 7.088 14.185) 17.369 1.634 ( 1.715 1.715 7.679) 8.053 1.661 ( -2.599 -2.599 -2.859) 4.656 2.015 ( -0.406 -0.406 1.584) 1.685 2.060 ( 5.512 5.512 -1.138) 7.877 2.087 ( 2.942 2.942 -8.999) 9.914 2.198 ( 0.685 0.685 -4.995) 5.088 2.298 ( -10.479 -10.479 -0.222) 14.822 2.423 ( -3.385 -3.385 2.237) 5.283 2.647 ( 6.762 6.762 -0.244) 9.565 2.671 ( 11.229 11.229 3.658) 16.297 2.736 ( 15.224 15.224 5.640) 22.256 2.924 ( -0.446 -0.446 -2.929) 2.996 2.979 ( 2.109 2.109 -13.819) 14.137 3.206 ( 7.475 7.475 -8.356) 13.475 3.494 ( -5.586 -5.586 9.363) 12.250 3.691 ( 6.105 6.105 5.395) 10.180 3.740 ( -8.453 -8.453 -6.137) 13.438 3.769 ( 0.538 0.538 5.964) 6.013 4.026 ( 1.324 1.324 1.393) 2.333 4.081 ( -0.767 -0.767 -0.415) 1.161 4.287 ( -5.751 -5.751 -0.242) 8.137 4.378 ( -9.044 -9.044 -3.226) 13.191 4.557 ( -5.423 -5.423 2.952) 8.218 4.591 ( -5.724 -5.724 0.976) 8.153 4.843 ( -0.987 -0.987 3.249) 3.536 4.884 ( 1.866 1.866 -0.075) 2.640 4.900 ( -3.567 -3.567 3.191) 5.969 5.014 ( -2.250 -2.250 0.145) 3.186 5.100 ( 0.456 0.456 0.588) 0.873 5.209 ( 2.330 2.330 4.926) 5.926 5.257 ( -3.334 -3.334 1.568) 4.969 5.336 ( -4.016 -4.016 3.681) 6.768 5.445 ( 2.142 2.142 8.992) 9.488 5.560 ( -3.367 -3.367 10.940) 11.931 5.695 ( 8.191 8.191 1.166) 11.642 5.834 ( 2.048 2.048 0.319) 2.914 5.967 ( 3.126 3.126 1.984) 4.845 6.012 ( 0.153 0.153 2.713) 2.722 6.185 ( -2.473 -2.473 9.020) 9.674 6.217 ( -2.296 -2.296 5.107) 6.052 6.487 ( 3.642 3.642 6.746) 8.487 6.566 ( -0.055 -0.055 9.790) 9.790 6.736 ( -0.366 -0.366 2.083) 2.146 6.765 ( -1.349 -1.349 -0.700) 2.032 6.930 ( 3.959 3.959 1.335) 5.756 6.935 ( 3.592 3.592 -0.951) 5.168 7.217 ( 0.466 0.466 -8.100) 8.127 7.273 ( -0.306 -0.306 -7.461) 7.473 7.284 ( 2.107 2.107 5.355) 6.129 7.350 ( -0.830 -0.830 8.480) 8.560 7.447 ( 2.813 2.813 -1.643) 4.304 7.539 ( -0.801 -0.801 -0.469) 1.226 7.652 ( 10.307 10.307 -1.908) 14.701 7.870 ( 2.895 2.895 -3.005) 5.078 8.074 ( 8.156 8.156 -6.035) 13.018 8.163 ( 5.753 5.753 -5.591) 9.872 9.009 ( 2.705 2.705 -3.795) 5.389 9.015 ( -1.693 -1.693 -6.775) 7.185 9.641 ( -9.948 -9.948 3.083) 14.402 9.683 ( -7.426 -7.426 3.251) 10.994 10.409 ( -6.068 -6.068 1.973) 8.805 10.563 ( -10.147 -10.147 0.108) 14.351 11.297 ( 6.104 6.104 -16.674) 18.776 11.449 ( -0.548 -0.548 -19.160) 19.176 ======================= Grid point 115 (29/50) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( -6.719 5.738 5.002) 10.153 1.406 ( 6.719 5.738 5.002) 10.153 1.628 ( -3.031 7.063 9.149) 11.949 1.628 ( 3.031 7.063 9.149) 11.949 2.068 ( -5.909 -2.527 -0.801) 6.477 2.068 ( 5.909 -2.527 -0.801) 6.477 2.140 ( -1.949 -2.176 -7.753) 8.285 2.140 ( 1.949 -2.176 -7.753) 8.285 2.315 ( -8.027 -3.848 3.398) 9.528 2.315 ( 8.027 -3.848 3.398) 9.528 2.742 ( -2.563 11.989 -0.694) 12.280 2.742 ( 2.563 11.989 -0.694) 12.280 2.957 ( -3.580 0.853 -9.710) 10.384 2.957 ( 3.580 0.853 -9.710) 10.384 3.109 ( -17.222 7.564 7.812) 20.368 3.109 ( 17.222 7.564 7.812) 20.368 3.502 ( -10.124 -0.220 -2.914) 10.538 3.502 ( 10.124 -0.220 -2.914) 10.538 3.811 ( -2.278 1.394 3.245) 4.203 3.811 ( 2.278 1.394 3.245) 4.203 4.077 ( -2.209 -1.825 0.978) 3.028 4.077 ( 2.209 -1.825 0.978) 3.028 4.229 ( -3.553 -9.691 -1.928) 10.500 4.229 ( 3.553 -9.691 -1.928) 10.500 4.514 ( -1.307 -6.552 1.757) 6.908 4.514 ( 1.307 -6.552 1.757) 6.908 4.846 ( -1.545 -1.811 2.874) 3.731 4.846 ( 1.545 -1.811 2.874) 3.731 4.945 ( -3.811 0.877 0.125) 3.912 4.945 ( 3.811 0.877 0.125) 3.912 5.165 ( -4.814 -4.269 1.354) 6.575 5.165 ( 4.814 -4.269 1.354) 6.575 5.269 ( -3.261 -1.053 4.598) 5.734 5.269 ( 3.261 -1.053 4.598) 5.734 5.494 ( -3.155 -0.176 10.173) 10.653 5.494 ( 3.155 -0.176 10.173) 10.653 5.821 ( -3.879 5.325 -0.013) 6.588 5.821 ( 3.879 5.325 -0.013) 6.588 6.006 ( -1.283 3.215 2.902) 4.517 6.006 ( 1.283 3.215 2.902) 4.517 6.175 ( -1.510 -2.036 8.621) 8.985 6.175 ( 1.510 -2.036 8.621) 8.985 6.543 ( -2.157 1.824 8.765) 9.209 6.543 ( 2.157 1.824 8.765) 9.209 6.743 ( -0.969 -1.653 1.264) 2.296 6.743 ( 0.969 -1.653 1.264) 2.296 6.975 ( -0.551 3.819 0.144) 3.861 6.975 ( 0.551 3.819 0.144) 3.861 7.235 ( -1.933 0.091 -6.934) 7.199 7.235 ( 1.933 0.091 -6.934) 7.199 7.328 ( -1.810 -0.565 7.050) 7.300 7.328 ( 1.810 -0.565 7.050) 7.300 7.504 ( -2.570 1.090 -0.929) 2.942 7.504 ( 2.570 1.090 -0.929) 2.942 7.837 ( -6.657 8.484 -3.699) 11.401 7.837 ( 6.657 8.484 -3.699) 11.401 8.189 ( -3.137 7.254 -5.757) 9.778 8.189 ( 3.137 7.254 -5.757) 9.778 9.027 ( -2.226 -2.675 -7.020) 7.835 9.027 ( 2.226 -2.675 -7.020) 7.835 9.556 ( -3.180 -2.755 3.082) 5.216 9.556 ( 3.180 -2.755 3.082) 5.216 10.406 ( -5.106 -12.172 1.966) 13.346 10.406 ( 5.106 -12.172 1.966) 13.346 11.399 ( -4.314 2.839 -18.737) 19.436 11.399 ( 4.314 2.839 -18.737) 19.436 ======================= Grid point 125 (30/50) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 0.000 0.000 3.524) 3.524 1.475 ( 0.000 0.000 3.524) 3.524 1.700 ( 0.000 0.000 8.903) 8.903 1.700 ( 0.000 0.000 8.903) 8.903 1.986 ( 0.000 0.000 4.241) 4.241 1.986 ( 0.000 0.000 4.241) 4.241 2.166 ( -0.000 -0.000 -12.205) 12.205 2.166 ( 0.000 0.000 -12.205) 12.205 2.277 ( 0.000 0.000 6.058) 6.058 2.277 ( 0.000 0.000 6.058) 6.058 2.914 ( -0.000 -0.000 -6.354) 6.354 2.914 ( 0.000 0.000 -6.354) 6.354 2.915 ( 0.000 0.000 -1.740) 1.740 2.915 ( 0.000 0.000 -1.740) 1.740 3.317 ( -0.000 -0.000 -0.503) 0.503 3.317 ( 0.000 0.000 -0.503) 0.503 3.328 ( 0.000 0.000 5.452) 5.452 3.328 ( 0.000 0.000 5.452) 5.452 3.944 ( -0.000 -0.000 -2.624) 2.624 3.944 ( -0.000 -0.000 -2.624) 2.624 4.054 ( 0.000 0.000 -2.413) 2.413 4.054 ( 0.000 0.000 -2.413) 2.413 4.060 ( 0.000 0.000 4.198) 4.198 4.060 ( 0.000 0.000 4.198) 4.198 4.444 ( 0.000 0.000 1.555) 1.555 4.444 ( 0.000 0.000 1.555) 1.555 4.826 ( 0.000 0.000 2.736) 2.736 4.826 ( 0.000 0.000 2.736) 2.736 4.965 ( 0.000 0.000 0.048) 0.048 4.965 ( 0.000 0.000 0.048) 0.048 5.111 ( 0.000 0.000 1.483) 1.483 5.111 ( 0.000 0.000 1.483) 1.483 5.263 ( 0.000 0.000 4.611) 4.611 5.263 ( 0.000 0.000 4.611) 4.611 5.488 ( 0.000 0.000 10.883) 10.883 5.488 ( 0.000 0.000 10.883) 10.883 5.873 ( 0.000 0.000 -0.372) 0.372 5.873 ( 0.000 0.000 -0.372) 0.372 6.054 ( 0.000 0.000 1.573) 1.573 6.054 ( 0.000 0.000 1.573) 1.573 6.144 ( 0.000 0.000 11.306) 11.306 6.144 ( 0.000 0.000 11.306) 11.306 6.561 ( 0.000 0.000 9.723) 9.723 6.561 ( 0.000 0.000 9.723) 9.723 6.725 ( 0.000 0.000 1.972) 1.972 6.725 ( 0.000 0.000 1.972) 1.972 7.018 ( 0.000 0.000 0.238) 0.238 7.018 ( 0.000 0.000 0.238) 0.238 7.229 ( 0.000 0.000 -9.152) 9.152 7.229 ( 0.000 0.000 -9.152) 9.152 7.327 ( -0.000 -0.000 10.363) 10.363 7.327 ( 0.000 0.000 10.363) 10.363 7.512 ( 0.000 0.000 -1.130) 1.130 7.512 ( 0.000 0.000 -1.130) 1.130 7.933 ( 0.000 0.000 -4.727) 4.727 7.933 ( 0.000 0.000 -4.727) 4.727 8.268 ( 0.000 0.000 -6.827) 6.827 8.268 ( 0.000 0.000 -6.827) 6.827 8.984 ( 0.000 0.000 -7.467) 7.467 8.984 ( 0.000 0.000 -7.467) 7.467 9.542 ( 0.000 0.000 1.016) 1.016 9.542 ( -0.000 -0.000 1.016) 1.016 10.272 ( 0.000 0.000 4.350) 4.350 10.272 ( 0.000 0.000 4.350) 4.350 11.426 ( 0.000 0.000 -19.736) 19.736 11.426 ( 0.000 0.000 -19.736) 19.736 ======================= Grid point 147 (31/50) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 0.000 0.000 17.298) 17.298 1.267 ( 0.000 0.000 17.298) 17.298 1.773 ( 0.000 0.000 -1.278) 1.278 1.785 ( 0.000 0.000 -2.080) 2.080 1.786 ( 0.000 0.000 -6.173) 6.173 1.803 ( 0.000 0.000 -6.781) 6.781 1.803 ( 0.000 0.000 -6.781) 6.781 1.898 ( 0.000 0.000 -3.849) 3.849 1.898 ( 0.000 0.000 -3.849) 3.849 1.973 ( 0.000 0.000 -15.712) 15.712 2.280 ( 0.000 0.000 -13.683) 13.683 2.280 ( 0.000 0.000 -13.683) 13.683 2.402 ( -0.000 0.000 33.076) 33.076 2.991 ( 0.000 0.000 1.524) 1.524 2.991 ( -0.000 0.000 1.524) 1.524 3.199 ( -0.000 0.000 17.360) 17.360 3.347 ( -0.000 0.000 8.351) 8.351 3.652 ( 0.000 0.000 -16.116) 16.116 3.861 ( -0.000 -0.000 -4.716) 4.716 3.863 ( 0.000 -0.000 -14.355) 14.355 4.167 ( 0.000 0.000 6.374) 6.374 4.167 ( -0.000 -0.000 6.374) 6.374 4.523 ( 0.000 0.000 4.052) 4.052 4.698 ( -0.000 0.000 -5.129) 5.129 4.893 ( 0.000 0.000 1.498) 1.498 4.932 ( 0.000 0.000 0.688) 0.688 4.932 ( -0.000 -0.000 0.688) 0.688 4.964 ( 0.000 0.000 -2.241) 2.241 5.023 ( 0.000 0.000 1.379) 1.379 5.023 ( -0.000 0.000 1.379) 1.379 5.120 ( 0.000 0.000 1.266) 1.266 5.120 ( 0.000 -0.000 1.266) 1.266 5.330 ( 0.000 0.000 2.907) 2.907 5.348 ( 0.000 0.000 10.804) 10.804 5.415 ( 0.000 0.000 -0.666) 0.666 5.515 ( 0.000 0.000 1.993) 1.993 5.515 ( 0.000 0.000 1.993) 1.993 5.919 ( 0.000 0.000 -13.677) 13.677 6.033 ( 0.000 0.000 10.094) 10.094 6.142 ( -0.000 0.000 1.687) 1.687 6.288 ( 0.000 0.000 6.283) 6.283 6.288 ( 0.000 0.000 6.283) 6.283 6.637 ( 0.000 0.000 -3.682) 3.682 6.637 ( 0.000 0.000 -3.682) 3.682 6.712 ( 0.000 0.000 9.479) 9.479 6.723 ( 0.000 0.000 7.038) 7.038 6.908 ( -0.000 0.000 4.411) 4.411 6.908 ( 0.000 0.000 4.411) 4.411 6.909 ( 0.000 0.000 -4.293) 4.293 6.919 ( -0.000 -0.000 2.605) 2.605 7.020 ( 0.000 0.000 -7.111) 7.111 7.241 ( -0.000 -0.000 -4.443) 4.443 7.241 ( 0.000 0.000 -4.443) 4.443 7.259 ( 0.000 0.000 -9.546) 9.546 7.528 ( 0.000 0.000 -0.466) 0.466 7.528 ( 0.000 0.000 -0.466) 0.466 7.805 ( 0.000 0.000 1.508) 1.508 7.805 ( -0.000 0.000 1.508) 1.508 8.940 ( 0.000 0.000 0.832) 0.832 9.062 ( 0.000 0.000 -5.616) 5.616 10.469 ( 0.000 0.000 9.291) 9.291 10.645 ( 0.000 0.000 -3.390) 3.390 10.645 ( -0.000 0.000 -3.390) 3.390 10.816 ( 0.000 0.000 -7.386) 7.386 10.876 ( 0.000 0.000 -3.159) 3.159 10.876 ( 0.000 0.000 -3.159) 3.159 ======================= Grid point 148 (32/50) ======================= q-point: ( 0.17 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 2.390 0.000 15.596) 15.778 1.355 ( 6.848 0.000 17.924) 19.188 1.669 ( -5.379 0.000 -0.945) 5.461 1.686 ( -5.710 0.000 -0.012) 5.710 1.795 ( -0.956 0.000 -7.985) 8.042 1.854 ( 5.628 0.000 -2.576) 6.189 1.915 ( 7.450 0.000 -3.195) 8.106 1.972 ( 7.814 0.000 -5.130) 9.347 2.010 ( 8.016 0.000 -10.426) 13.151 2.111 ( 11.414 0.000 -10.946) 15.814 2.302 ( 3.276 0.000 -13.695) 14.081 2.402 ( 10.289 0.000 -12.855) 16.466 2.515 ( 11.338 0.000 29.846) 31.927 2.828 ( -12.423 0.000 3.744) 12.975 2.884 ( -8.111 0.000 1.419) 8.235 3.269 ( 1.855 0.000 12.169) 12.309 3.372 ( 0.581 0.000 4.390) 4.428 3.701 ( 4.407 0.000 -11.906) 12.696 3.860 ( 0.572 0.000 -11.770) 11.784 3.877 ( 1.709 0.000 -2.185) 2.774 4.109 ( -5.096 0.000 5.200) 7.281 4.158 ( -1.065 0.000 6.000) 6.093 4.490 ( -3.282 0.000 2.917) 4.390 4.642 ( -5.359 0.000 -4.588) 7.055 4.812 ( -5.695 0.000 0.646) 5.732 4.927 ( -0.811 0.000 1.298) 1.531 4.933 ( -0.361 0.000 0.103) 0.375 4.974 ( 2.464 0.000 3.817) 4.543 5.040 ( -6.580 0.000 0.034) 6.580 5.077 ( 5.324 0.000 1.808) 5.623 5.122 ( 1.875 0.000 -0.812) 2.043 5.164 ( 7.635 0.000 0.441) 7.647 5.306 ( -1.733 0.000 1.741) 2.456 5.313 ( -1.930 0.000 8.789) 8.998 5.388 ( 1.315 0.000 1.265) 1.825 5.591 ( 3.917 0.000 -0.067) 3.918 5.627 ( 6.471 0.000 1.618) 6.670 5.907 ( -0.515 0.000 -7.878) 7.895 5.985 ( -5.465 0.000 8.923) 10.463 6.084 ( -4.097 0.000 1.294) 4.296 6.292 ( 0.409 0.000 6.094) 6.108 6.344 ( 4.452 0.000 5.385) 6.986 6.546 ( -6.392 0.000 1.532) 6.573 6.609 ( -0.102 0.000 -3.227) 3.228 6.736 ( -0.295 0.000 9.801) 9.806 6.739 ( -0.651 0.000 0.834) 1.058 6.864 ( 1.564 0.000 0.117) 1.569 6.873 ( -1.078 0.000 0.157) 1.090 6.950 ( 0.713 0.000 -1.526) 1.684 7.044 ( 8.066 0.000 -1.211) 8.157 7.125 ( 7.583 0.000 -2.809) 8.087 7.192 ( 4.121 0.000 -4.048) 5.776 7.279 ( 4.135 0.000 -3.337) 5.313 7.450 ( 7.362 0.000 -3.582) 8.187 7.512 ( -1.617 0.000 -0.473) 1.684 7.560 ( 7.080 0.000 -1.920) 7.335 7.775 ( -3.162 0.000 1.314) 3.424 7.875 ( 6.409 0.000 1.016) 6.489 8.931 ( -1.411 0.000 -0.047) 1.412 9.047 ( -0.316 0.000 -4.151) 4.163 10.275 ( -18.783 0.000 3.136) 19.043 10.381 ( -18.841 0.000 3.577) 19.177 10.651 ( 0.672 0.000 -3.404) 3.470 10.839 ( 4.275 0.000 -4.173) 5.975 10.852 ( -2.452 0.000 -3.189) 4.022 11.035 ( 6.331 0.000 -8.915) 10.934 ======================= Grid point 149 (33/50) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 4.555 0.000 11.987) 12.823 1.455 ( 3.315 0.000 18.140) 18.441 1.571 ( -4.424 0.000 5.859) 7.341 1.572 ( -6.044 0.000 3.756) 7.116 1.879 ( 8.322 0.000 -6.710) 10.690 1.965 ( 5.146 0.000 -5.091) 7.239 2.025 ( 3.923 0.000 -2.501) 4.652 2.115 ( 1.798 0.000 -12.020) 12.154 2.135 ( 7.412 0.000 -4.527) 8.685 2.329 ( 9.668 0.000 -11.798) 15.253 2.470 ( 11.082 0.000 -6.924) 13.067 2.543 ( -0.348 0.000 -8.817) 8.824 2.592 ( -7.709 0.000 0.261) 7.714 2.731 ( 9.659 0.000 8.004) 12.544 2.874 ( 10.489 0.000 11.077) 15.255 3.177 ( -11.514 0.000 3.623) 12.070 3.348 ( -1.548 0.000 3.753) 4.060 3.707 ( -8.230 0.000 3.952) 9.129 3.919 ( 5.464 0.000 -3.330) 6.399 3.932 ( 5.993 0.000 -2.307) 6.422 4.073 ( 2.770 0.000 -2.839) 3.966 4.120 ( -3.068 0.000 4.985) 5.853 4.403 ( -5.214 0.000 -0.060) 5.214 4.512 ( -7.780 0.000 -3.342) 8.467 4.734 ( -2.122 0.000 0.908) 2.308 4.841 ( -6.894 0.000 2.582) 7.361 4.940 ( 0.608 0.000 -0.158) 0.628 4.964 ( -1.075 0.000 -1.744) 2.048 5.003 ( 1.813 0.000 6.358) 6.611 5.126 ( -1.881 0.000 2.817) 3.387 5.253 ( 1.841 0.000 1.250) 2.226 5.256 ( 11.203 0.000 2.596) 11.500 5.285 ( -0.724 0.000 1.280) 1.470 5.334 ( 4.933 0.000 2.352) 5.465 5.485 ( 7.848 0.000 1.681) 8.026 5.571 ( -5.380 0.000 -4.520) 7.027 5.696 ( 0.087 0.000 1.881) 1.883 5.786 ( -12.881 0.000 4.995) 13.816 5.956 ( 3.642 0.000 2.931) 4.675 6.042 ( -0.838 0.000 2.671) 2.800 6.308 ( 1.422 0.000 5.557) 5.736 6.432 ( -5.166 0.000 3.724) 6.368 6.435 ( 5.098 0.000 5.235) 7.307 6.610 ( -1.860 0.000 1.761) 2.561 6.732 ( 0.977 0.000 -1.745) 2.000 6.732 ( 1.889 0.000 -0.176) 1.897 6.844 ( -2.585 0.000 -2.230) 3.414 6.871 ( -3.148 0.000 -3.012) 4.357 7.016 ( 8.281 0.000 -1.478) 8.412 7.180 ( 4.158 0.000 0.071) 4.159 7.267 ( 6.907 0.000 -1.195) 7.009 7.324 ( 7.149 0.000 -1.654) 7.338 7.396 ( 7.492 0.000 -1.476) 7.636 7.465 ( -3.230 0.000 -0.516) 3.271 7.476 ( -1.010 0.000 -0.455) 1.108 7.686 ( -6.023 0.000 0.732) 6.067 7.822 ( 14.905 0.000 -0.234) 14.907 7.999 ( 5.069 0.000 0.979) 5.162 8.903 ( 0.681 0.000 -2.438) 2.531 9.080 ( 2.301 0.000 -0.987) 2.504 9.863 ( -19.133 0.000 1.957) 19.233 10.026 ( -18.228 0.000 2.854) 18.450 10.674 ( 1.847 0.000 -3.412) 3.879 10.791 ( -3.637 0.000 -3.269) 4.890 10.927 ( 4.691 0.000 -5.703) 7.384 11.079 ( -1.205 0.000 -10.479) 10.548 ======================= Grid point 150 (34/50) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( -5.715 0.000 7.835) 9.698 1.458 ( 5.715 0.000 7.835) 9.698 1.506 ( -2.621 0.000 13.733) 13.981 1.506 ( 2.621 0.000 13.733) 13.981 2.036 ( -2.109 0.000 -5.671) 6.051 2.036 ( 2.109 0.000 -5.671) 6.051 2.049 ( -7.815 0.000 -7.987) 11.174 2.049 ( 7.815 0.000 -7.987) 11.174 2.318 ( -11.580 0.000 -0.281) 11.584 2.318 ( 11.580 0.000 -0.281) 11.584 2.467 ( -5.268 0.000 -12.247) 13.332 2.467 ( 5.268 0.000 -12.247) 13.332 2.868 ( -19.168 0.000 -3.039) 19.407 2.868 ( 19.168 0.000 -3.039) 19.407 2.932 ( -7.544 0.000 4.251) 8.660 2.932 ( 7.544 0.000 4.251) 8.660 3.458 ( -13.553 0.000 11.424) 17.726 3.458 ( 13.553 0.000 11.424) 17.726 4.035 ( -5.703 0.000 2.547) 6.247 4.035 ( 5.703 0.000 2.547) 6.247 4.075 ( -5.696 0.000 -4.815) 7.458 4.075 ( 5.696 0.000 -4.815) 7.458 4.375 ( -4.537 0.000 -2.110) 5.004 4.375 ( 4.537 0.000 -2.110) 5.004 4.740 ( -2.916 0.000 1.461) 3.261 4.740 ( 2.916 0.000 1.461) 3.261 4.951 ( -0.541 0.000 -0.759) 0.932 4.951 ( 0.541 0.000 -0.759) 0.932 5.061 ( -3.865 0.000 6.030) 7.162 5.061 ( 3.865 0.000 6.030) 7.162 5.272 ( -0.658 0.000 1.350) 1.502 5.272 ( 0.658 0.000 1.350) 1.502 5.440 ( -7.201 0.000 -2.279) 7.553 5.440 ( 7.201 0.000 -2.279) 7.553 5.521 ( -13.572 0.000 3.333) 13.975 5.521 ( 13.572 0.000 3.333) 13.975 5.631 ( -6.300 0.000 1.880) 6.575 5.631 ( 6.300 0.000 1.880) 6.575 6.018 ( -2.216 0.000 4.497) 5.013 6.018 ( 2.216 0.000 4.497) 5.013 6.352 ( -3.225 0.000 4.837) 5.813 6.352 ( 3.225 0.000 4.837) 5.813 6.536 ( -5.074 0.000 4.691) 6.910 6.536 ( 5.074 0.000 4.691) 6.910 6.780 ( -3.524 0.000 -2.660) 4.416 6.780 ( 3.524 0.000 -2.660) 4.416 6.798 ( -4.034 0.000 -5.029) 6.447 6.798 ( 4.034 0.000 -5.029) 6.447 7.166 ( -5.392 0.000 0.264) 5.398 7.166 ( 5.392 0.000 0.264) 5.398 7.383 ( -5.135 0.000 -0.661) 5.177 7.383 ( 5.135 0.000 -0.661) 5.177 7.432 ( -3.890 0.000 -1.069) 4.034 7.432 ( 3.890 0.000 -1.069) 4.034 7.550 ( -7.883 0.000 -0.196) 7.885 7.550 ( 7.883 0.000 -0.196) 7.885 8.018 ( -4.265 0.000 2.206) 4.802 8.018 ( 4.265 0.000 2.206) 4.802 9.014 ( -9.039 0.000 -1.626) 9.185 9.014 ( 9.039 0.000 -1.626) 9.185 9.742 ( -7.962 0.000 1.339) 8.073 9.742 ( 7.962 0.000 1.339) 8.073 10.723 ( -3.188 0.000 -3.362) 4.633 10.723 ( 3.188 0.000 -3.362) 4.633 11.017 ( -4.500 0.000 -8.812) 9.895 11.017 ( 4.500 0.000 -8.812) 9.895 ======================= Grid point 155 (35/50) ======================= q-point: ( 0.17 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 2.288 2.288 16.055) 16.378 1.414 ( 6.669 6.669 15.290) 17.965 1.654 ( -0.126 -0.126 1.170) 1.184 1.696 ( -3.012 -3.012 -4.428) 6.144 1.824 ( 2.765 2.765 -3.399) 5.181 1.859 ( 4.055 4.055 -0.025) 5.734 1.957 ( 3.450 3.450 -3.492) 5.999 1.995 ( 3.025 3.025 -8.507) 9.522 2.125 ( 9.231 9.231 -8.223) 15.429 2.180 ( 8.035 8.035 -7.619) 13.681 2.404 ( 6.020 6.020 -15.007) 17.254 2.440 ( 5.442 5.442 -11.581) 13.905 2.611 ( 9.957 9.957 27.790) 31.154 2.736 ( -7.172 -7.172 3.283) 10.660 2.837 ( -4.620 -4.620 -1.468) 6.696 3.201 ( -3.144 -3.144 13.254) 13.979 3.477 ( 4.847 4.847 0.048) 6.855 3.763 ( 5.353 5.353 -5.968) 9.639 3.784 ( -3.919 -3.919 -11.185) 12.483 3.914 ( 1.358 1.358 -1.704) 2.568 4.068 ( -4.851 -4.851 7.055) 9.841 4.124 ( -1.950 -1.950 3.284) 4.288 4.456 ( -3.280 -3.280 2.153) 5.114 4.587 ( -5.332 -5.332 -4.413) 8.737 4.799 ( -3.617 -3.617 1.380) 5.298 4.843 ( -3.802 -3.802 -0.078) 5.377 4.897 ( -2.633 -2.633 2.945) 4.748 4.987 ( -0.454 -0.454 4.926) 4.968 5.020 ( -1.538 -1.538 -2.810) 3.554 5.086 ( -1.101 -1.101 -0.757) 1.731 5.162 ( 3.818 3.818 2.876) 6.117 5.189 ( -3.267 -3.267 5.629) 7.282 5.240 ( 5.941 5.941 -0.869) 8.447 5.341 ( 0.337 0.337 -0.294) 0.560 5.460 ( 4.504 4.504 6.409) 9.036 5.610 ( 1.325 1.325 0.565) 1.957 5.707 ( 5.361 5.361 1.569) 7.742 5.911 ( 0.769 0.769 -5.215) 5.327 5.941 ( -4.318 -4.318 8.819) 10.727 6.033 ( -3.513 -3.513 -0.418) 4.986 6.334 ( 1.464 1.464 5.878) 6.232 6.373 ( 3.926 3.926 4.419) 7.096 6.468 ( -3.004 -3.004 5.321) 6.809 6.698 ( 2.444 2.444 -5.572) 6.557 6.717 ( 0.023 0.023 2.103) 2.103 6.763 ( -0.008 -0.008 7.146) 7.146 6.802 ( -2.273 -2.273 -2.536) 4.095 6.878 ( 1.432 1.432 3.810) 4.315 6.995 ( 4.520 4.520 -3.549) 7.311 7.084 ( -1.070 -1.070 -7.080) 7.240 7.162 ( 7.553 7.553 2.017) 10.870 7.255 ( 7.171 7.171 -2.253) 10.388 7.358 ( 4.746 4.746 0.920) 6.775 7.479 ( 0.269 0.269 -0.647) 0.750 7.532 ( 0.320 0.320 -0.479) 0.659 7.590 ( 7.936 7.936 -6.666) 13.054 7.820 ( 0.633 0.633 2.126) 2.307 7.882 ( 3.809 3.809 -0.889) 5.459 8.935 ( -0.078 -0.078 0.177) 0.209 9.010 ( -2.378 -2.378 -4.147) 5.339 10.168 ( -12.376 -12.376 3.331) 17.817 10.204 ( -14.843 -14.843 1.577) 21.050 10.624 ( -2.537 -2.537 1.184) 3.778 10.831 ( -3.190 -3.190 0.398) 4.529 10.838 ( 2.640 2.640 -9.056) 9.795 11.087 ( 2.698 2.698 -11.981) 12.574 ======================= Grid point 156 (36/50) ======================= q-point: ( 0.33 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 3.138 1.562 13.005) 13.469 1.506 ( 0.877 4.506 8.814) 9.938 1.612 ( -1.446 6.050 6.671) 9.121 1.698 ( -0.618 7.412 7.213) 10.361 1.821 ( 3.570 1.451 -6.457) 7.520 1.983 ( -0.597 -1.831 -8.392) 8.610 2.012 ( 8.235 -0.324 -0.814) 8.282 2.158 ( 7.970 2.260 -3.140) 8.859 2.291 ( 8.772 10.193 -6.872) 15.102 2.312 ( 3.851 4.766 -7.223) 9.472 2.471 ( -4.072 -5.476 -4.085) 7.953 2.544 ( 4.037 3.628 -10.988) 12.255 2.611 ( 0.484 2.175 -1.524) 2.699 2.825 ( 10.061 9.248 3.164) 14.028 2.896 ( 11.430 3.330 10.462) 15.849 3.122 ( -5.144 -3.853 9.076) 11.121 3.458 ( -6.202 8.581 -2.644) 10.913 3.708 ( -6.773 -0.790 1.532) 6.989 3.853 ( 1.293 -4.914 -0.320) 5.091 3.954 ( 7.473 1.648 -1.220) 7.749 4.027 ( 1.020 -6.253 3.420) 7.200 4.089 ( -1.381 -1.438 -0.668) 2.103 4.371 ( -5.264 -3.289 -0.157) 6.209 4.456 ( -7.721 -5.572 -3.329) 10.087 4.710 ( -3.513 -3.461 1.131) 5.059 4.761 ( -5.194 -8.153 2.318) 9.941 4.885 ( 0.784 -2.334 0.447) 2.502 4.930 ( -2.622 -1.427 0.414) 3.013 5.012 ( -0.260 -0.991 2.024) 2.268 5.051 ( -2.692 -4.281 2.506) 5.644 5.188 ( 3.112 -4.839 1.715) 6.004 5.260 ( 3.966 1.491 3.677) 5.610 5.304 ( 1.594 -0.250 0.001) 1.613 5.391 ( 3.803 1.916 -0.932) 4.359 5.535 ( 2.019 4.322 4.967) 6.887 5.618 ( 2.198 5.104 1.659) 5.799 5.756 ( -2.191 3.066 2.523) 4.534 5.806 ( -7.476 2.946 4.528) 9.223 5.958 ( 3.412 0.849 1.226) 3.723 6.010 ( 0.404 -2.291 0.524) 2.385 6.342 ( 0.251 2.487 7.074) 7.503 6.397 ( -1.901 -1.729 6.279) 6.785 6.500 ( 5.323 5.480 5.549) 9.442 6.674 ( -3.275 3.880 1.398) 5.267 6.717 ( 0.264 -0.040 -2.325) 2.341 6.772 ( -0.579 -2.304 -0.752) 2.492 6.794 ( 2.497 4.050 -3.403) 5.850 6.927 ( 0.363 2.087 0.630) 2.210 7.061 ( 3.890 1.807 -3.785) 5.720 7.133 ( 4.665 -1.106 -3.792) 6.113 7.307 ( 6.218 3.583 2.206) 7.508 7.375 ( 4.385 4.941 -0.483) 6.623 7.438 ( 1.572 2.548 2.571) 3.946 7.483 ( 0.996 3.085 -0.385) 3.265 7.532 ( 2.242 4.361 -0.664) 4.948 7.741 ( -2.437 5.321 -1.481) 6.037 7.850 ( 11.077 2.612 -1.906) 11.540 7.998 ( 5.214 0.430 -1.362) 5.407 8.907 ( -0.428 0.562 -2.625) 2.718 9.025 ( 2.281 -5.228 -1.605) 5.925 9.824 ( -17.276 -4.183 1.644) 17.851 9.927 ( -15.103 -9.639 2.311) 18.065 10.603 ( 0.700 -6.706 1.430) 6.893 10.739 ( -5.315 -4.951 0.585) 7.287 10.922 ( 4.989 0.346 -10.756) 11.861 11.091 ( -2.196 0.417 -13.828) 14.007 ======================= Grid point 157 (37/50) ======================= q-point: (-0.50 0.17 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -3.994 1.157 8.226) 9.218 1.456 ( 3.994 1.157 8.226) 9.218 1.646 ( -3.295 11.132 10.721) 15.803 1.646 ( 3.295 11.132 10.721) 15.803 1.926 ( -5.136 -3.208 -7.342) 9.517 1.926 ( 5.136 -3.208 -7.342) 9.517 2.168 ( -6.340 2.422 -1.966) 7.066 2.168 ( 6.340 2.422 -1.966) 7.066 2.350 ( -1.993 0.625 -3.701) 4.250 2.350 ( 1.993 0.625 -3.701) 4.250 2.473 ( -5.299 5.361 -8.984) 11.728 2.473 ( 5.299 5.361 -8.984) 11.728 2.831 ( -12.898 -0.233 1.979) 13.051 2.831 ( 12.898 -0.233 1.979) 13.051 3.055 ( -8.613 8.233 -1.470) 12.005 3.055 ( 8.613 8.233 -1.470) 12.005 3.474 ( -11.841 1.732 9.458) 15.253 3.474 ( 11.841 1.732 9.458) 15.253 3.963 ( -6.598 -6.160 0.941) 9.075 3.963 ( 6.598 -6.160 0.941) 9.075 4.082 ( -3.517 0.006 -2.378) 4.246 4.082 ( 3.517 0.006 -2.378) 4.246 4.328 ( -3.559 -4.855 -1.893) 6.310 4.328 ( 3.559 -4.855 -1.893) 6.310 4.689 ( -1.557 -6.246 1.603) 6.634 4.689 ( 1.557 -6.246 1.603) 6.634 4.902 ( -0.927 -2.163 -0.435) 2.393 4.902 ( 0.927 -2.163 -0.435) 2.393 5.014 ( -0.839 -3.749 3.759) 5.375 5.014 ( 0.839 -3.749 3.759) 5.375 5.249 ( -2.703 -2.333 0.499) 3.605 5.249 ( 2.703 -2.333 0.499) 3.605 5.389 ( -4.308 -3.583 1.535) 5.810 5.389 ( 4.308 -3.583 1.535) 5.810 5.605 ( -7.847 6.339 4.876) 11.204 5.605 ( 7.847 6.339 4.876) 11.204 5.718 ( -5.415 6.637 0.957) 8.619 5.718 ( 5.415 6.637 0.957) 8.619 6.007 ( -1.303 -0.365 2.752) 3.067 6.007 ( 1.303 -0.365 2.752) 3.067 6.359 ( -1.620 0.866 7.507) 7.729 6.359 ( 1.620 0.866 7.507) 7.729 6.598 ( -4.572 5.113 4.245) 8.066 6.598 ( 4.572 5.113 4.245) 8.066 6.740 ( -1.929 -1.300 -3.977) 4.607 6.740 ( 1.929 -1.300 -3.977) 4.607 6.872 ( -4.494 4.531 -2.905) 7.011 6.872 ( 4.494 4.531 -2.905) 7.011 7.152 ( -3.093 -1.599 -1.725) 3.886 7.152 ( 3.093 -1.599 -1.725) 3.886 7.397 ( -2.961 1.658 1.620) 3.761 7.397 ( 2.961 1.658 1.620) 3.761 7.458 ( -2.429 4.145 0.443) 4.825 7.458 ( 2.429 4.145 0.443) 4.825 7.641 ( -6.421 7.019 -1.043) 9.570 7.641 ( 6.421 7.019 -1.043) 9.570 8.020 ( -3.928 0.528 -0.615) 4.010 8.020 ( 3.928 0.528 -0.615) 4.010 8.984 ( -6.705 -2.942 -2.601) 7.770 8.984 ( 6.705 -2.942 -2.601) 7.770 9.694 ( -5.634 -4.555 1.554) 7.410 9.694 ( 5.634 -4.555 1.554) 7.410 10.648 ( -3.809 -7.188 0.996) 8.196 10.648 ( 3.809 -7.188 0.996) 8.196 11.019 ( -4.836 0.086 -13.059) 13.926 11.019 ( 4.836 0.086 -13.059) 13.926 ======================= Grid point 163 (38/50) ======================= q-point: ( 0.33 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 2.925 2.925 10.185) 10.993 1.540 ( -0.836 -0.836 1.520) 1.925 1.731 ( 2.713 2.713 -2.548) 4.606 1.790 ( 5.526 5.526 12.799) 14.997 1.906 ( 0.572 0.572 -9.841) 9.874 1.969 ( 4.088 4.088 2.615) 6.345 2.068 ( 1.922 1.922 3.174) 4.178 2.181 ( 6.163 6.163 -0.536) 8.733 2.303 ( -8.674 -8.674 0.377) 12.272 2.389 ( -0.544 -0.544 -4.451) 4.517 2.520 ( 10.529 10.529 -9.225) 17.516 2.650 ( 5.944 5.944 -8.671) 12.076 2.692 ( 6.623 6.623 -1.750) 9.529 3.013 ( 9.610 9.610 -8.434) 15.994 3.027 ( -5.126 -5.126 9.610) 12.038 3.060 ( 11.355 11.355 14.528) 21.655 3.586 ( -5.658 -5.658 -8.591) 11.741 3.623 ( 0.727 0.727 0.174) 1.042 3.800 ( -3.266 -3.266 6.532) 8.001 3.885 ( -2.327 -2.327 4.712) 5.747 4.017 ( 4.053 4.053 -0.707) 5.775 4.064 ( -1.015 -1.015 -1.307) 1.942 4.284 ( -5.530 -5.530 -0.336) 7.827 4.313 ( -8.529 -8.529 -3.019) 12.434 4.603 ( -6.461 -6.461 1.512) 9.262 4.608 ( -5.913 -5.913 0.719) 8.393 4.889 ( 1.663 1.663 0.626) 2.433 4.901 ( -1.324 -1.324 1.740) 2.557 4.951 ( -3.082 -3.082 2.033) 4.810 5.010 ( -2.315 -2.315 -0.659) 3.339 5.135 ( 0.304 0.304 3.130) 3.159 5.262 ( -3.426 -3.426 -1.170) 4.984 5.302 ( 2.123 2.123 4.070) 5.057 5.383 ( -1.496 -1.496 0.752) 2.245 5.629 ( 4.007 4.007 8.179) 9.951 5.718 ( 5.586 5.586 0.978) 7.960 5.764 ( -1.966 -1.966 9.097) 9.512 5.858 ( 0.526 0.526 2.327) 2.442 5.988 ( 2.382 2.382 -0.482) 3.403 6.011 ( 1.940 1.940 -2.455) 3.682 6.375 ( 0.595 0.595 9.251) 9.289 6.378 ( -0.302 -0.302 9.506) 9.516 6.610 ( 5.287 5.287 5.737) 9.424 6.708 ( -0.113 -0.113 -4.713) 4.716 6.720 ( 0.171 0.171 -2.221) 2.234 6.746 ( -0.588 -0.588 6.367) 6.421 6.883 ( 4.273 4.273 -5.029) 7.861 6.983 ( 3.096 3.096 4.147) 6.030 7.045 ( -0.455 -0.455 -8.611) 8.635 7.148 ( 0.043 0.043 -4.374) 4.374 7.405 ( 4.376 4.376 5.032) 7.976 7.428 ( 2.302 2.302 -0.216) 3.263 7.508 ( 2.801 2.801 5.870) 7.082 7.569 ( 1.293 1.293 4.739) 5.079 7.617 ( 8.079 8.079 -1.501) 11.524 7.837 ( 0.169 0.169 0.680) 0.721 7.920 ( 7.697 7.697 -9.138) 14.212 8.043 ( 3.428 3.428 -6.348) 7.988 8.913 ( -2.384 -2.384 -3.253) 4.685 8.934 ( -0.748 -0.748 -3.376) 3.538 9.691 ( -9.704 -9.704 1.897) 13.854 9.720 ( -9.029 -9.029 0.681) 12.787 10.487 ( -3.661 -3.661 6.241) 8.109 10.609 ( -7.626 -7.626 5.077) 11.920 10.956 ( 2.880 2.880 -16.411) 16.909 11.075 ( -2.121 -2.121 -17.379) 17.636 ======================= Grid point 164 (39/50) ======================= q-point: (-0.50 0.33 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( -3.516 2.118 4.992) 6.463 1.492 ( 3.516 2.118 4.992) 6.463 1.787 ( -3.027 1.526 -2.055) 3.964 1.787 ( 3.027 1.526 -2.055) 3.964 1.977 ( -3.839 8.083 3.964) 9.787 1.977 ( 3.839 8.083 3.964) 9.787 2.136 ( -7.174 -3.882 2.953) 8.675 2.136 ( 7.174 -3.882 2.953) 8.675 2.327 ( -5.802 -1.107 -3.132) 6.686 2.327 ( 5.802 -1.107 -3.132) 6.686 2.672 ( -4.109 10.910 -8.646) 14.514 2.672 ( 4.109 10.910 -8.646) 14.514 2.864 ( -10.107 2.944 4.507) 11.451 2.864 ( 10.107 2.944 4.507) 11.451 3.191 ( -4.643 5.365 -2.950) 7.684 3.191 ( 4.643 5.365 -2.950) 7.684 3.512 ( -6.695 0.694 5.732) 8.841 3.512 ( 6.695 0.694 5.732) 8.841 3.852 ( -4.916 -2.791 0.147) 5.655 3.852 ( 4.916 -2.791 0.147) 5.655 4.076 ( -0.786 -0.611 -0.626) 1.176 4.076 ( 0.786 -0.611 -0.626) 1.176 4.198 ( -1.224 -8.046 -1.095) 8.212 4.198 ( 1.224 -8.046 -1.095) 8.212 4.540 ( -0.455 -7.217 0.841) 7.280 4.540 ( 0.455 -7.217 0.841) 7.280 4.894 ( -0.942 -0.225 1.493) 1.779 4.894 ( 0.942 -0.225 1.493) 1.779 4.954 ( -2.882 -1.292 0.858) 3.273 4.954 ( 2.882 -1.292 0.858) 3.273 5.185 ( -3.968 -3.720 0.570) 5.469 5.185 ( 3.968 -3.720 0.570) 5.469 5.346 ( -2.229 -0.982 2.882) 3.774 5.346 ( 2.229 -0.982 2.882) 3.774 5.698 ( -3.721 3.053 9.114) 10.307 5.698 ( 3.721 3.053 9.114) 10.307 5.822 ( -4.066 3.446 0.707) 5.376 5.822 ( 4.066 3.446 0.707) 5.376 6.027 ( -0.775 2.174 -0.991) 2.512 6.027 ( 0.775 2.174 -0.991) 2.512 6.377 ( -0.261 0.636 10.346) 10.369 6.377 ( 0.261 0.636 10.346) 10.369 6.686 ( -2.368 3.382 3.239) 5.247 6.686 ( 2.368 3.382 3.239) 5.247 6.729 ( -0.960 -0.085 -0.603) 1.137 6.729 ( 0.960 -0.085 -0.603) 1.137 6.960 ( -3.575 4.594 -3.483) 6.784 6.960 ( 3.575 4.594 -3.483) 6.784 7.107 ( -3.982 -2.812 -2.713) 5.578 7.107 ( 3.982 -2.812 -2.713) 5.579 7.453 ( -0.576 3.236 0.929) 3.416 7.453 ( 0.576 3.236 0.929) 3.416 7.550 ( -2.035 3.751 8.054) 9.115 7.550 ( 2.035 3.751 8.054) 9.115 7.771 ( -6.251 6.049 -2.181) 8.968 7.771 ( 6.251 6.049 -2.181) 8.968 8.054 ( -3.599 2.989 -7.510) 8.848 8.054 ( 3.599 2.989 -7.510) 8.848 8.910 ( -2.420 -4.334 -4.367) 6.612 8.910 ( 2.420 -4.334 -4.367) 6.612 9.598 ( -2.047 -4.481 1.157) 5.060 9.598 ( 2.047 -4.481 1.157) 5.060 10.490 ( -3.813 -7.755 6.863) 11.035 10.490 ( 3.813 -7.755 6.863) 11.035 11.019 ( -3.404 -0.061 -18.249) 18.564 11.019 ( 3.404 -0.061 -18.249) 18.564 ======================= Grid point 174 (40/50) ======================= q-point: (-0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 0.000 0.000 2.711) 2.711 1.517 ( 0.000 0.000 2.711) 2.711 1.792 ( 0.000 0.000 -6.353) 6.353 1.792 ( 0.000 0.000 -6.353) 6.353 2.079 ( -0.000 -0.000 8.143) 8.143 2.079 ( -0.000 -0.000 8.143) 8.143 2.085 ( 0.000 0.000 5.648) 5.648 2.085 ( 0.000 0.000 5.648) 5.648 2.315 ( 0.000 0.000 -2.880) 2.880 2.315 ( 0.000 0.000 -2.880) 2.880 2.792 ( 0.000 0.000 -8.883) 8.883 2.792 ( 0.000 0.000 -8.883) 8.883 2.902 ( -0.000 -0.000 5.657) 5.657 2.902 ( 0.000 0.000 5.657) 5.657 3.252 ( -0.000 -0.000 -6.303) 6.303 3.252 ( 0.000 0.000 -6.303) 6.303 3.486 ( 0.000 0.000 8.689) 8.689 3.486 ( 0.000 0.000 8.689) 8.689 3.880 ( 0.000 0.000 -3.876) 3.876 3.880 ( -0.000 -0.000 -3.876) 3.876 4.039 ( 0.000 0.000 1.087) 1.087 4.039 ( 0.000 0.000 1.087) 1.087 4.106 ( -0.000 -0.000 0.319) 0.319 4.106 ( 0.000 0.000 0.319) 0.319 4.464 ( 0.000 0.000 0.545) 0.545 4.464 ( 0.000 0.000 0.545) 0.545 4.882 ( 0.000 0.000 2.689) 2.689 4.882 ( 0.000 0.000 2.689) 2.689 4.957 ( 0.000 0.000 -0.915) 0.915 4.957 ( -0.000 -0.000 -0.915) 0.915 5.141 ( 0.000 0.000 1.298) 1.298 5.141 ( 0.000 0.000 1.298) 1.298 5.338 ( 0.000 0.000 2.789) 2.789 5.338 ( 0.000 0.000 2.789) 2.789 5.725 ( 0.000 0.000 12.140) 12.140 5.725 ( 0.000 0.000 12.140) 12.140 5.854 ( 0.000 0.000 -1.182) 1.182 5.854 ( 0.000 0.000 -1.182) 1.182 6.054 ( 0.000 0.000 -2.274) 2.274 6.054 ( 0.000 0.000 -2.274) 2.274 6.382 ( 0.000 0.000 11.484) 11.484 6.382 ( 0.000 0.000 11.484) 11.484 6.717 ( 0.000 0.000 -3.332) 3.332 6.717 ( 0.000 0.000 -3.332) 3.332 6.731 ( -0.000 -0.000 7.242) 7.242 6.731 ( 0.000 0.000 7.242) 7.242 7.036 ( 0.000 0.000 -9.458) 9.458 7.036 ( 0.000 0.000 -9.458) 9.458 7.052 ( -0.000 -0.000 3.156) 3.156 7.052 ( 0.000 0.000 3.156) 3.156 7.491 ( 0.000 0.000 -1.157) 1.157 7.491 ( 0.000 0.000 -1.157) 1.157 7.578 ( 0.000 0.000 14.033) 14.033 7.578 ( 0.000 0.000 14.033) 14.033 7.840 ( 0.000 0.000 -4.012) 4.012 7.840 ( 0.000 0.000 -4.012) 4.012 8.097 ( 0.000 0.000 -10.289) 10.289 8.097 ( 0.000 0.000 -10.289) 10.289 8.856 ( 0.000 0.000 -4.810) 4.810 8.856 ( 0.000 0.000 -4.810) 4.810 9.551 ( 0.000 0.000 0.102) 0.102 9.551 ( -0.000 -0.000 0.102) 0.102 10.406 ( 0.000 0.000 9.389) 9.389 10.406 ( 0.000 0.000 9.389) 9.389 11.018 ( 0.000 0.000 -20.038) 20.038 11.018 ( 0.000 0.000 -20.038) 20.038 ======================= Grid point 196 (41/50) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 0.000 0.000 -0.000) 0.000 1.486 ( 0.000 0.000 -0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 1.759 ( 0.000 0.000 -4.780) 4.780 1.759 ( 0.000 0.000 4.780) 4.780 1.762 ( 0.000 0.000 -0.243) 0.243 1.762 ( 0.000 0.000 0.243) 0.243 1.867 ( -0.000 0.000 0.000) 0.000 1.867 ( -0.000 0.000 0.000) 0.000 2.107 ( -0.000 0.000 0.000) 0.000 2.107 ( -0.000 0.000 0.000) 0.000 3.007 ( 0.000 0.000 0.000) 0.000 3.007 ( -0.000 -0.000 0.000) 0.000 3.040 ( 0.000 0.000 -29.035) 29.035 3.040 ( -0.000 -0.000 29.035) 29.035 3.546 ( 0.000 0.000 -16.960) 16.960 3.546 ( 0.000 0.000 16.960) 16.960 3.697 ( -0.000 0.000 -10.706) 10.706 3.697 ( -0.000 -0.000 10.706) 10.706 4.234 ( 0.000 0.000 0.000) 0.000 4.234 ( 0.000 0.000 0.000) 0.000 4.607 ( 0.000 0.000 -4.191) 4.191 4.607 ( -0.000 -0.000 4.191) 4.191 4.925 ( 0.000 0.000 -1.717) 1.717 4.925 ( 0.000 0.000 1.717) 1.717 4.935 ( 0.000 0.000 0.000) 0.000 4.935 ( 0.000 0.000 0.000) 0.000 5.037 ( 0.000 0.000 0.000) 0.000 5.037 ( -0.000 -0.000 0.000) 0.000 5.136 ( 0.000 0.000 0.000) 0.000 5.136 ( 0.000 0.000 0.000) 0.000 5.385 ( -0.000 0.000 -2.295) 2.295 5.385 ( 0.000 0.000 2.295) 2.295 5.535 ( 0.000 0.000 0.000) 0.000 5.535 ( 0.000 0.000 0.000) 0.000 5.610 ( 0.000 0.000 -14.915) 14.915 5.610 ( -0.000 0.000 14.915) 14.915 6.163 ( 0.000 0.000 -2.335) 2.335 6.163 ( -0.000 0.000 2.335) 2.335 6.375 ( -0.000 -0.000 0.000) 0.000 6.375 ( 0.000 0.000 0.000) 0.000 6.578 ( -0.000 -0.000 -0.000) 0.000 6.578 ( 0.000 0.000 -0.000) 0.000 6.834 ( 0.000 0.000 -3.490) 3.490 6.834 ( -0.000 0.000 3.490) 3.490 6.871 ( 0.000 0.000 -7.613) 7.613 6.871 ( 0.000 0.000 7.613) 7.613 6.966 ( 0.000 0.000 0.000) 0.000 6.966 ( 0.000 0.000 0.000) 0.000 7.053 ( 0.000 0.000 -10.105) 10.105 7.053 ( -0.000 0.000 10.105) 10.105 7.181 ( 0.000 0.000 0.000) 0.000 7.181 ( 0.000 0.000 0.000) 0.000 7.525 ( 0.000 0.000 0.000) 0.000 7.525 ( -0.000 0.000 0.000) 0.000 7.821 ( 0.000 0.000 0.000) 0.000 7.821 ( 0.000 0.000 0.000) 0.000 8.975 ( 0.000 0.000 -2.957) 2.957 8.975 ( 0.000 0.000 2.957) 2.957 10.609 ( -0.000 -0.000 0.000) 0.000 10.609 ( -0.000 -0.000 0.000) 0.000 10.652 ( 0.000 -0.000 -8.811) 8.811 10.652 ( 0.000 0.000 8.811) 8.811 10.843 ( 0.000 0.000 0.000) 0.000 10.843 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 198 (42/50) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 0.367 0.000 -0.000) 0.367 1.587 ( 8.753 0.000 -0.000) 8.753 1.674 ( -2.983 0.000 0.000) 2.983 1.699 ( -0.673 0.000 0.000) 0.673 1.749 ( 0.417 0.000 -0.000) 0.417 1.782 ( 3.764 0.000 0.000) 3.764 1.809 ( 4.006 0.000 0.000) 4.006 1.910 ( 12.146 0.000 -0.000) 12.146 1.924 ( 5.736 0.000 0.000) 5.736 1.994 ( 9.417 0.000 0.000) 9.417 2.120 ( 3.088 0.000 0.000) 3.088 2.258 ( 12.957 0.000 0.000) 12.957 2.866 ( -12.215 0.000 0.000) 12.215 2.888 ( -9.894 0.000 0.000) 9.894 3.080 ( 3.739 0.000 -0.000) 3.739 3.119 ( 7.886 0.000 0.000) 7.886 3.463 ( -8.714 0.000 -0.000) 8.714 3.671 ( 10.464 0.000 0.000) 10.464 3.679 ( -1.320 0.000 0.000) 1.320 3.801 ( 9.077 0.000 -0.000) 9.077 4.173 ( -6.203 0.000 0.000) 6.203 4.221 ( -1.424 0.000 0.000) 1.424 4.542 ( -6.164 0.000 -0.000) 6.164 4.573 ( -3.431 0.000 0.000) 3.431 4.819 ( -5.805 0.000 0.000) 5.805 4.929 ( 0.389 0.000 0.000) 0.389 4.939 ( 0.172 0.000 0.000) 0.172 5.010 ( 6.673 0.000 0.000) 6.673 5.045 ( -8.554 0.000 0.000) 8.554 5.103 ( 6.592 0.000 -0.000) 6.592 5.110 ( -1.799 0.000 0.000) 1.799 5.170 ( 8.077 0.000 0.000) 8.077 5.325 ( -2.544 0.000 0.000) 2.544 5.400 ( 2.249 0.000 0.000) 2.249 5.450 ( -4.078 0.000 -0.000) 4.078 5.572 ( -3.836 0.000 0.000) 3.836 5.644 ( 6.601 0.000 0.000) 6.601 5.770 ( 10.553 0.000 0.000) 10.553 6.081 ( -8.324 0.000 0.000) 8.324 6.122 ( -2.908 0.000 0.000) 2.908 6.375 ( -0.007 0.000 0.000) 0.007 6.433 ( 5.298 0.000 0.000) 5.298 6.543 ( -3.209 0.000 -0.000) 3.209 6.551 ( -0.799 0.000 -0.000) 0.799 6.762 ( -5.659 0.000 -0.000) 5.659 6.846 ( 2.473 0.000 0.000) 2.473 6.860 ( -1.441 0.000 0.000) 1.441 6.866 ( -5.332 0.000 0.000) 5.332 6.936 ( -2.608 0.000 0.000) 2.608 7.024 ( 8.684 0.000 0.000) 8.684 7.102 ( 8.731 0.000 0.000) 8.731 7.150 ( 8.234 0.000 0.000) 8.234 7.237 ( 5.565 0.000 0.000) 5.565 7.395 ( 12.572 0.000 0.000) 12.572 7.510 ( -1.619 0.000 0.000) 1.619 7.547 ( 4.609 0.000 0.000) 4.609 7.788 ( -3.377 0.000 0.000) 3.377 7.886 ( 6.040 0.000 0.000) 6.040 8.931 ( -3.959 0.000 -0.000) 3.959 9.001 ( 2.810 0.000 0.000) 2.810 10.301 ( -20.930 0.000 0.000) 20.930 10.425 ( -17.754 0.000 0.000) 17.754 10.614 ( 0.662 0.000 0.000) 0.662 10.804 ( 5.681 0.000 0.000) 5.681 10.818 ( -2.487 0.000 0.000) 2.487 10.932 ( 4.051 0.000 -0.000) 4.051 ======================= Grid point 200 (43/50) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 1.936 0.000 -0.000) 1.936 1.613 ( -3.217 0.000 0.000) 3.217 1.726 ( 3.220 0.000 -0.000) 3.220 1.742 ( 6.300 0.000 0.000) 6.300 1.787 ( 2.443 0.000 -0.000) 2.443 1.845 ( 1.777 0.000 0.000) 1.777 1.891 ( 4.101 0.000 0.000) 4.101 2.007 ( -0.967 0.000 0.000) 0.967 2.084 ( 10.689 0.000 0.000) 10.689 2.167 ( 8.405 0.000 0.000) 8.405 2.378 ( 20.315 0.000 0.000) 20.315 2.455 ( 1.104 0.000 0.000) 1.104 2.608 ( -12.940 0.000 0.000) 12.940 2.767 ( 3.593 0.000 0.000) 3.593 3.123 ( -1.789 0.000 -0.000) 1.789 3.215 ( -16.893 0.000 -0.000) 16.893 3.337 ( 14.100 0.000 0.000) 14.100 3.683 ( 2.001 0.000 0.000) 2.001 3.882 ( 10.712 0.000 0.000) 10.712 3.977 ( 7.510 0.000 0.000) 7.510 4.019 ( -8.109 0.000 -0.000) 8.109 4.173 ( -3.861 0.000 0.000) 3.861 4.396 ( -7.732 0.000 0.000) 7.732 4.478 ( -6.378 0.000 0.000) 6.378 4.743 ( -1.866 0.000 0.000) 1.866 4.869 ( -8.284 0.000 0.000) 8.284 4.938 ( 0.355 0.000 0.000) 0.355 4.942 ( 0.153 0.000 0.000) 0.153 5.100 ( 1.099 0.000 0.000) 1.099 5.124 ( 3.763 0.000 -0.000) 3.763 5.267 ( 2.093 0.000 0.000) 2.093 5.286 ( 12.079 0.000 0.000) 12.079 5.298 ( -0.760 0.000 0.000) 0.760 5.396 ( -1.586 0.000 0.000) 1.586 5.476 ( -5.307 0.000 0.000) 5.307 5.502 ( 7.922 0.000 0.000) 7.922 5.716 ( 0.203 0.000 0.000) 0.203 5.833 ( -12.117 0.000 0.000) 12.117 5.981 ( 6.073 0.000 0.000) 6.073 6.091 ( -0.387 0.000 0.000) 0.387 6.380 ( 0.787 0.000 0.000) 0.787 6.473 ( -3.647 0.000 0.000) 3.647 6.541 ( 5.238 0.000 0.000) 5.238 6.570 ( 2.730 0.000 -0.000) 2.730 6.704 ( -0.223 0.000 0.000) 0.223 6.752 ( -5.150 0.000 0.000) 5.150 6.807 ( -5.874 0.000 0.000) 5.874 6.811 ( -3.447 0.000 0.000) 3.447 7.013 ( 9.265 0.000 0.000) 9.265 7.185 ( 4.794 0.000 0.000) 4.794 7.259 ( 7.317 0.000 0.000) 7.317 7.309 ( 7.520 0.000 0.000) 7.520 7.378 ( 8.515 0.000 0.000) 8.515 7.463 ( -3.287 0.000 0.000) 3.287 7.470 ( -0.780 0.000 0.000) 0.780 7.693 ( -6.458 0.000 0.000) 6.458 7.819 ( 17.486 0.000 0.000) 17.486 8.010 ( 5.534 0.000 0.000) 5.534 8.875 ( 0.260 0.000 0.000) 0.260 9.073 ( 3.082 0.000 0.000) 3.082 9.881 ( -19.516 0.000 0.000) 19.516 10.055 ( -19.511 0.000 0.000) 19.511 10.638 ( 1.858 0.000 0.000) 1.858 10.756 ( -3.694 0.000 0.000) 3.694 10.878 ( 2.716 0.000 0.000) 2.716 10.961 ( -0.733 0.000 -0.000) 0.733 ======================= Grid point 202 (44/50) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( -2.861 0.000 -0.000) 2.861 1.554 ( 2.861 0.000 -0.000) 2.861 1.790 ( -2.316 0.000 -0.000) 2.316 1.790 ( 2.316 0.000 -0.000) 2.316 1.832 ( -3.000 0.000 0.000) 3.000 1.832 ( 3.000 0.000 0.000) 3.000 1.962 ( -3.200 0.000 0.000) 3.200 1.962 ( 3.201 0.000 0.000) 3.201 2.320 ( -13.407 0.000 0.000) 13.407 2.320 ( 13.407 0.000 0.000) 13.407 2.331 ( -8.867 0.000 0.000) 8.867 2.331 ( 8.867 0.000 0.000) 8.867 2.833 ( -22.148 0.000 0.000) 22.148 2.833 ( 22.148 0.000 -0.000) 22.148 2.977 ( -12.169 0.000 0.000) 12.169 2.977 ( 12.169 0.000 -0.000) 12.169 3.608 ( -11.930 0.000 -0.000) 11.930 3.608 ( 11.930 0.000 -0.000) 11.930 3.997 ( -4.895 0.000 0.000) 4.895 3.997 ( 4.895 0.000 0.000) 4.895 4.063 ( -7.720 0.000 0.000) 7.720 4.063 ( 7.720 0.000 -0.000) 7.720 4.354 ( -4.630 0.000 0.000) 4.630 4.354 ( 4.630 0.000 0.000) 4.630 4.755 ( -3.257 0.000 0.000) 3.257 4.755 ( 3.257 0.000 0.000) 3.257 4.943 ( -0.091 0.000 0.000) 0.091 4.943 ( 0.091 0.000 0.000) 0.091 5.138 ( -1.827 0.000 0.000) 1.827 5.138 ( 1.827 0.000 0.000) 1.827 5.287 ( -0.547 0.000 0.000) 0.547 5.287 ( 0.547 0.000 0.000) 0.547 5.393 ( -1.528 0.000 0.000) 1.528 5.393 ( 1.528 0.000 0.000) 1.528 5.559 ( -14.576 0.000 0.000) 14.576 5.559 ( 14.576 0.000 0.000) 14.576 5.651 ( -6.392 0.000 0.000) 6.392 5.651 ( 6.392 0.000 0.000) 6.392 6.074 ( -2.450 0.000 0.000) 2.450 6.074 ( 2.450 0.000 0.000) 2.450 6.412 ( -2.572 0.000 0.000) 2.572 6.412 ( 2.572 0.000 0.000) 2.572 6.615 ( -1.140 0.000 0.000) 1.140 6.615 ( 1.140 0.000 0.000) 1.140 6.704 ( -2.617 0.000 -0.000) 2.617 6.704 ( 2.617 0.000 -0.000) 2.617 6.741 ( -3.428 0.000 0.000) 3.428 6.741 ( 3.428 0.000 0.000) 3.428 7.174 ( -5.619 0.000 0.000) 5.619 7.174 ( 5.619 0.000 0.000) 5.619 7.380 ( -5.259 0.000 0.000) 5.259 7.380 ( 5.259 0.000 0.000) 5.259 7.423 ( -4.186 0.000 0.000) 4.186 7.423 ( 4.186 0.000 0.000) 4.186 7.547 ( -8.526 0.000 0.000) 8.526 7.547 ( 8.526 0.000 0.000) 8.526 8.041 ( -4.017 0.000 0.000) 4.017 8.041 ( 4.017 0.000 0.000) 4.017 8.998 ( -10.406 0.000 0.000) 10.406 8.998 ( 10.406 0.000 0.000) 10.406 9.754 ( -8.278 0.000 0.000) 8.278 9.754 ( 8.278 0.000 0.000) 8.278 10.687 ( -3.235 0.000 0.000) 3.235 10.687 ( 3.235 0.000 0.000) 3.235 10.926 ( -2.370 0.000 0.000) 2.370 10.926 ( 2.370 0.000 0.000) 2.370 ======================= Grid point 212 (45/50) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( 1.982 1.982 -1.396) 3.131 1.554 ( 1.982 1.982 1.396) 3.131 1.710 ( -0.813 -0.813 -6.099) 6.206 1.710 ( -0.813 -0.813 6.099) 6.206 1.775 ( 4.427 4.427 -2.791) 6.854 1.775 ( 4.427 4.427 2.791) 6.854 1.920 ( 6.195 6.195 -0.075) 8.762 1.920 ( 6.195 6.195 0.075) 8.762 2.052 ( 7.922 7.922 -3.601) 11.768 2.052 ( 7.922 7.922 3.601) 11.768 2.269 ( 7.031 7.031 -2.557) 10.266 2.269 ( 7.031 7.031 2.557) 10.266 2.793 ( -7.297 -7.297 -2.240) 10.560 2.793 ( -7.297 -7.297 2.240) 10.560 3.145 ( 4.685 4.685 -22.687) 23.635 3.145 ( 4.685 4.685 22.687) 23.635 3.524 ( -2.527 -2.527 -13.248) 13.721 3.524 ( -2.527 -2.527 13.248) 13.721 3.820 ( 5.444 5.444 -6.544) 10.104 3.820 ( 5.444 5.444 6.544) 10.104 4.159 ( -3.883 -3.883 -0.929) 5.569 4.159 ( -3.883 -3.883 0.929) 5.569 4.509 ( -4.714 -4.714 -3.187) 7.390 4.509 ( -4.714 -4.714 3.187) 7.390 4.826 ( -3.355 -3.355 -0.883) 4.827 4.826 ( -3.355 -3.355 0.883) 4.827 4.958 ( -1.875 -1.875 -3.015) 4.015 4.958 ( -1.875 -1.875 3.015) 4.015 5.059 ( -1.387 -1.387 -2.095) 2.869 5.059 ( -1.387 -1.387 2.095) 2.869 5.212 ( 5.443 5.443 -1.900) 7.928 5.212 ( 5.443 5.443 1.900) 7.928 5.296 ( -2.289 -2.289 -4.247) 5.340 5.296 ( -2.289 -2.289 4.247) 5.340 5.575 ( 2.896 2.896 -4.226) 5.885 5.575 ( 2.896 2.896 4.226) 5.885 5.769 ( 5.112 5.112 -5.132) 8.866 5.769 ( 5.112 5.112 5.132) 8.866 6.045 ( -4.840 -4.840 -1.255) 6.959 6.045 ( -4.840 -4.840 1.255) 6.959 6.427 ( 2.158 2.158 -1.003) 3.213 6.427 ( 2.158 2.158 1.003) 3.213 6.573 ( 2.000 2.000 -5.843) 6.492 6.573 ( 2.000 2.000 5.843) 6.492 6.739 ( -3.818 -3.818 -2.499) 5.949 6.739 ( -3.818 -3.818 2.499) 5.949 6.915 ( 1.245 1.245 -5.726) 5.990 6.915 ( 1.245 1.245 5.726) 5.990 6.954 ( 0.767 0.767 -4.624) 4.749 6.954 ( 0.767 0.767 4.624) 4.749 7.216 ( 8.402 8.402 -2.394) 12.121 7.216 ( 8.402 8.402 2.394) 12.121 7.411 ( 6.560 6.560 -4.578) 10.345 7.411 ( 6.560 6.560 4.578) 10.345 7.527 ( 0.998 0.998 -0.005) 1.411 7.527 ( 0.998 0.998 0.005) 1.411 7.858 ( 1.750 1.750 -1.165) 2.735 7.858 ( 1.750 1.750 1.165) 2.735 8.952 ( -1.134 -1.134 -1.429) 2.148 8.952 ( -1.134 -1.134 1.429) 2.148 10.209 ( -13.832 -13.832 -0.500) 19.568 10.209 ( -13.832 -13.832 0.500) 19.568 10.691 ( -0.406 -0.406 -5.287) 5.318 10.691 ( -0.406 -0.406 5.287) 5.318 10.899 ( -0.417 -0.417 -6.458) 6.485 10.899 ( -0.417 -0.417 6.458) 6.485 ======================= Grid point 214 (46/50) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 1.245 3.524 -0.000) 3.737 1.613 ( 0.565 -0.260 -0.000) 0.622 1.700 ( 0.394 -2.531 -0.000) 2.561 1.703 ( -0.025 -3.742 0.000) 3.742 1.864 ( 4.315 9.855 -0.000) 10.758 1.875 ( 3.645 6.336 0.000) 7.310 1.990 ( 5.860 7.037 0.000) 9.158 2.123 ( 7.167 2.613 0.000) 7.629 2.186 ( 1.956 6.940 -0.000) 7.210 2.189 ( 8.364 9.869 0.000) 12.937 2.418 ( 12.798 2.239 0.000) 12.993 2.420 ( -1.465 -3.395 0.000) 3.698 2.624 ( -5.027 4.020 0.000) 6.437 2.774 ( 8.435 1.103 0.000) 8.507 3.165 ( -2.810 3.904 -0.000) 4.810 3.248 ( -13.387 1.602 -0.000) 13.483 3.358 ( 9.518 3.734 0.000) 10.224 3.637 ( 6.922 -5.459 0.000) 8.815 3.881 ( 1.320 0.963 0.000) 1.633 3.985 ( 7.451 0.742 0.000) 7.487 4.023 ( -4.335 0.115 0.000) 4.337 4.105 ( -4.335 -6.702 0.000) 7.982 4.364 ( -7.831 -3.326 0.000) 8.508 4.420 ( -5.809 -5.683 0.000) 8.127 4.722 ( -3.467 -3.344 0.000) 4.817 4.783 ( -4.834 -8.985 0.000) 10.203 4.904 ( -1.643 -1.992 0.000) 2.583 4.911 ( -1.642 -0.219 -0.000) 1.657 5.056 ( 0.686 -4.999 0.000) 5.046 5.060 ( -0.087 -3.470 -0.000) 3.471 5.252 ( -0.334 -1.985 0.000) 2.013 5.253 ( -0.364 -2.032 -0.000) 2.064 5.331 ( 6.297 2.214 0.000) 6.675 5.356 ( 4.303 -0.475 0.000) 4.329 5.598 ( -0.668 7.937 0.000) 7.965 5.625 ( 4.448 7.440 0.000) 8.668 5.778 ( -0.412 6.537 0.000) 6.550 5.857 ( -10.601 2.618 0.000) 10.919 5.953 ( 7.279 -1.944 0.000) 7.534 6.038 ( 1.021 -4.726 0.000) 4.835 6.435 ( 0.942 4.559 0.000) 4.655 6.484 ( 0.314 1.050 0.000) 1.096 6.608 ( 1.071 2.747 0.000) 2.948 6.612 ( 2.826 5.644 -0.000) 6.312 6.695 ( -2.395 -3.906 -0.000) 4.582 6.698 ( 1.503 0.790 0.000) 1.698 6.812 ( -4.601 4.759 0.000) 6.620 6.906 ( -3.263 2.519 0.000) 4.122 7.034 ( 7.384 0.475 0.000) 7.399 7.097 ( 6.131 -4.110 0.000) 7.381 7.332 ( 5.431 6.605 0.000) 8.551 7.377 ( 5.290 6.604 0.000) 8.462 7.479 ( 0.028 2.042 0.000) 2.042 7.480 ( 0.473 2.960 0.000) 2.997 7.511 ( 4.115 9.239 0.000) 10.114 7.715 ( 2.885 1.180 0.000) 3.117 7.837 ( 8.007 2.602 0.000) 8.420 7.982 ( 5.421 -2.788 0.000) 6.096 8.878 ( -1.176 0.377 0.000) 1.235 9.010 ( 2.550 -5.944 0.000) 6.468 9.839 ( -17.519 -4.393 0.000) 18.061 9.949 ( -15.497 -10.216 0.000) 18.561 10.649 ( 0.134 0.962 0.000) 0.971 10.725 ( -0.671 -2.947 0.000) 3.023 10.845 ( -1.380 -3.064 0.000) 3.360 10.901 ( -1.617 -5.649 -0.000) 5.876 ======================= Grid point 216 (47/50) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( -2.104 2.616 -0.000) 3.357 1.591 ( 2.104 2.616 -0.000) 3.357 1.708 ( -0.020 -5.351 0.000) 5.351 1.708 ( 0.020 -5.351 0.000) 5.351 1.908 ( -0.247 9.003 0.000) 9.006 1.908 ( 0.247 9.003 -0.000) 9.006 2.106 ( -5.204 8.593 0.000) 10.046 2.106 ( 5.204 8.593 0.000) 10.046 2.299 ( -7.679 -2.828 0.000) 8.183 2.299 ( 7.679 -2.828 0.000) 8.183 2.365 ( -9.266 5.609 0.000) 10.831 2.365 ( 9.266 5.609 0.000) 10.832 2.885 ( -21.015 5.119 0.000) 21.629 2.885 ( 21.015 5.119 0.000) 21.629 3.011 ( -12.190 3.102 0.000) 12.578 3.011 ( 12.190 3.102 -0.000) 12.578 3.608 ( -11.879 0.143 -0.000) 11.880 3.608 ( 11.879 0.143 -0.000) 11.880 3.943 ( -9.198 -5.412 0.000) 10.672 3.943 ( 9.198 -5.412 0.000) 10.672 4.062 ( -2.919 0.122 0.000) 2.921 4.062 ( 2.919 0.122 0.000) 2.921 4.309 ( -3.875 -4.606 0.000) 6.020 4.309 ( 3.875 -4.606 0.000) 6.020 4.706 ( -1.931 -6.514 0.000) 6.794 4.706 ( 1.931 -6.514 0.000) 6.794 4.895 ( -0.426 -1.739 0.000) 1.790 4.895 ( 0.426 -1.739 0.000) 1.790 5.060 ( -0.041 -5.468 0.000) 5.468 5.060 ( 0.041 -5.468 0.000) 5.468 5.249 ( -0.047 -2.730 -0.000) 2.731 5.249 ( 0.047 -2.730 0.000) 2.731 5.402 ( -0.140 -1.370 0.000) 1.377 5.402 ( 0.140 -1.370 0.000) 1.377 5.658 ( -7.972 7.943 0.000) 11.254 5.658 ( 7.972 7.943 0.000) 11.254 5.726 ( -4.570 7.147 0.000) 8.484 5.726 ( 4.570 7.147 0.000) 8.484 6.041 ( -1.719 -2.715 0.000) 3.214 6.041 ( 1.719 -2.715 0.000) 3.214 6.462 ( -1.691 3.968 0.000) 4.314 6.462 ( 1.691 3.968 0.000) 4.314 6.633 ( -1.584 -0.275 0.000) 1.608 6.633 ( 1.584 -0.275 0.000) 1.608 6.694 ( -2.819 3.891 0.000) 4.805 6.694 ( 2.819 3.891 0.000) 4.805 6.818 ( -4.918 4.092 0.000) 6.398 6.818 ( 4.918 4.092 0.000) 6.398 7.142 ( -2.132 -2.418 0.000) 3.224 7.142 ( 2.132 -2.418 0.000) 3.224 7.411 ( -1.558 1.003 0.000) 1.853 7.411 ( 1.558 1.003 0.000) 1.853 7.468 ( -0.432 7.705 0.000) 7.717 7.468 ( 0.432 7.705 0.000) 7.717 7.632 ( -6.427 7.024 0.000) 9.521 7.632 ( 6.427 7.024 0.000) 9.521 8.013 ( -3.736 -2.812 0.000) 4.676 8.013 ( 3.736 -2.812 0.000) 4.676 8.958 ( -7.661 -3.942 0.000) 8.615 8.958 ( 7.661 -3.942 0.000) 8.615 9.709 ( -5.917 -4.419 0.000) 7.385 9.709 ( 5.917 -4.419 0.000) 7.385 10.681 ( -2.747 -0.609 0.000) 2.813 10.681 ( 2.747 -0.609 0.000) 2.813 10.859 ( -2.139 -6.344 0.000) 6.695 10.859 ( 2.139 -6.344 0.000) 6.695 ======================= Grid point 228 (48/50) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 0.958 0.958 -5.078) 5.255 1.607 ( 0.958 0.958 5.078) 5.255 1.656 ( -1.688 -1.688 -11.332) 11.581 1.656 ( -1.688 -1.688 11.332) 11.581 2.040 ( 7.452 7.452 -4.618) 11.506 2.040 ( 7.452 7.452 4.618) 11.506 2.132 ( 4.103 4.103 -3.170) 6.612 2.132 ( 4.103 4.103 3.170) 6.612 2.301 ( -1.930 -1.930 -2.099) 3.444 2.301 ( -1.930 -1.930 2.099) 3.444 2.447 ( 7.299 7.299 -4.622) 11.311 2.447 ( 7.299 7.299 4.622) 11.311 2.817 ( 8.981 8.981 -8.917) 15.519 2.817 ( 8.981 8.981 8.917) 15.519 3.217 ( -3.619 -3.619 -5.084) 7.213 3.217 ( -3.619 -3.619 5.084) 7.213 3.517 ( 4.462 4.462 -5.458) 8.343 3.517 ( 4.462 4.462 5.458) 8.343 3.914 ( -4.925 -4.925 -2.247) 7.319 3.914 ( -4.925 -4.925 2.247) 7.319 4.029 ( 1.691 1.691 -1.717) 2.943 4.029 ( 1.691 1.691 1.717) 2.943 4.277 ( -6.814 -6.814 -0.140) 9.638 4.277 ( -6.814 -6.814 0.140) 9.638 4.617 ( -6.460 -6.460 -0.000) 9.136 4.617 ( -6.460 -6.460 0.000) 9.136 4.906 ( 0.340 0.340 -0.712) 0.859 4.906 ( 0.340 0.340 0.712) 0.859 4.988 ( -2.548 -2.548 -1.500) 3.904 4.988 ( -2.548 -2.548 1.500) 3.904 5.211 ( -1.958 -1.958 -3.709) 4.628 5.211 ( -1.958 -1.958 3.709) 4.628 5.366 ( 1.028 1.028 -2.197) 2.635 5.366 ( 1.028 1.028 2.197) 2.635 5.722 ( 4.384 4.384 -1.172) 6.309 5.722 ( 4.384 4.384 1.172) 6.309 5.916 ( 1.788 1.788 -6.169) 6.667 5.916 ( 1.788 1.788 6.169) 6.667 5.939 ( 0.091 0.091 -4.506) 4.507 5.939 ( 0.091 0.091 4.506) 4.507 6.510 ( 2.017 2.017 -0.040) 2.852 6.510 ( 2.017 2.017 0.040) 2.852 6.631 ( -0.617 -0.617 -0.800) 1.184 6.631 ( -0.617 -0.617 0.800) 1.184 6.747 ( 4.699 4.699 -7.252) 9.836 6.747 ( 4.699 4.699 7.252) 9.836 6.887 ( -0.839 -0.839 -7.112) 7.211 6.887 ( -0.839 -0.839 7.112) 7.211 7.072 ( 2.389 2.389 -4.087) 5.303 7.072 ( 2.389 2.389 4.087) 5.303 7.436 ( 1.545 1.545 -0.556) 2.255 7.436 ( 1.545 1.545 0.556) 2.255 7.587 ( 6.750 6.750 -1.991) 9.751 7.587 ( 6.750 6.750 1.991) 9.751 7.724 ( 5.999 5.999 -9.670) 12.864 7.724 ( 5.999 5.999 9.670) 12.864 7.914 ( 0.317 0.317 -5.977) 5.994 7.914 ( 0.317 0.317 5.977) 5.994 8.889 ( -2.392 -2.392 -0.534) 3.425 8.889 ( -2.392 -2.392 0.534) 3.425 9.718 ( -9.574 -9.574 -0.594) 13.553 9.718 ( -9.574 -9.574 0.594) 13.553 10.668 ( -0.579 -0.579 -11.863) 11.891 10.668 ( -0.579 -0.579 11.863) 11.891 10.778 ( -4.803 -4.803 -11.827) 13.639 10.778 ( -4.803 -4.803 11.827) 13.639 ======================= Grid point 230 (49/50) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( -1.352 -1.072 -0.000) 1.725 1.621 ( 1.352 -1.072 -0.000) 1.725 1.636 ( -0.993 -0.503 0.000) 1.113 1.636 ( 0.993 -0.503 0.000) 1.113 2.112 ( -0.763 9.720 -0.000) 9.750 2.112 ( 0.763 9.720 0.000) 9.750 2.198 ( -5.304 1.744 -0.000) 5.583 2.198 ( 5.304 1.744 -0.000) 5.583 2.244 ( -4.621 -2.367 0.000) 5.192 2.244 ( 4.621 -2.367 0.000) 5.192 2.539 ( -2.592 10.388 0.000) 10.706 2.539 ( 2.592 10.388 0.000) 10.706 3.006 ( -14.476 6.430 -0.000) 15.840 3.006 ( 14.476 6.430 0.000) 15.840 3.068 ( -10.665 1.964 0.000) 10.844 3.068 ( 10.665 1.964 -0.000) 10.844 3.615 ( -7.107 0.107 -0.000) 7.108 3.615 ( 7.107 0.107 -0.000) 7.108 3.829 ( -6.627 -4.235 0.000) 7.865 3.829 ( 6.627 -4.235 0.000) 7.865 4.071 ( -0.670 0.736 0.000) 0.995 4.071 ( 0.670 0.736 0.000) 0.995 4.186 ( -1.851 -7.652 0.000) 7.873 4.186 ( 1.851 -7.652 0.000) 7.873 4.548 ( -0.274 -7.566 0.000) 7.571 4.548 ( 0.274 -7.566 0.000) 7.571 4.907 ( -0.899 1.721 0.000) 1.942 4.907 ( 0.899 1.721 0.000) 1.942 4.967 ( -0.826 -3.783 0.000) 3.872 4.967 ( 0.826 -3.783 0.000) 3.872 5.190 ( -0.063 -3.041 0.000) 3.042 5.190 ( 0.063 -3.041 0.000) 3.042 5.376 ( -0.072 -0.928 0.000) 0.931 5.376 ( 0.072 -0.928 0.000) 0.931 5.777 ( -1.342 5.025 0.000) 5.201 5.777 ( 1.342 5.025 0.000) 5.201 5.879 ( -1.075 6.584 0.000) 6.671 5.879 ( 1.075 6.584 0.000) 6.671 5.985 ( -0.158 -3.019 -0.000) 3.023 5.985 ( 0.158 -3.019 0.000) 3.023 6.530 ( -0.278 2.664 0.000) 2.678 6.530 ( 0.278 2.664 0.000) 2.678 6.624 ( -0.258 -0.170 -0.000) 0.309 6.624 ( 0.258 -0.170 -0.000) 0.309 6.806 ( -2.359 5.813 0.000) 6.274 6.806 ( 2.359 5.813 0.000) 6.274 6.864 ( -3.061 0.864 -0.000) 3.181 6.864 ( 3.061 0.864 -0.000) 3.181 7.106 ( -0.359 -1.043 0.000) 1.103 7.106 ( 0.359 -1.043 0.000) 1.103 7.448 ( -0.293 2.231 0.000) 2.251 7.448 ( 0.293 2.231 0.000) 2.251 7.657 ( -0.351 10.387 0.000) 10.393 7.657 ( 0.351 10.387 0.000) 10.393 7.775 ( -4.135 7.117 0.000) 8.231 7.775 ( 4.135 7.117 0.000) 8.231 7.939 ( -2.649 -4.655 -0.000) 5.356 7.939 ( 2.649 -4.655 -0.000) 5.356 8.864 ( -2.001 -5.013 0.000) 5.397 8.864 ( 2.001 -5.013 0.000) 5.397 9.608 ( -1.420 -5.126 0.000) 5.320 9.608 ( 1.420 -5.126 0.000) 5.320 10.666 ( -1.543 -0.864 0.000) 1.768 10.666 ( 1.543 -0.864 0.000) 1.768 10.724 ( -1.402 -6.411 -0.000) 6.562 10.724 ( 1.402 -6.411 0.000) 6.562 ======================= Grid point 250 (50/50) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 0.000 0.000 -0.000) 0.000 1.598 ( 0.000 0.000 -0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 2.208 ( 0.000 0.000 -6.419) 6.419 2.208 ( 0.000 0.000 -6.419) 6.419 2.208 ( -0.000 -0.000 6.419) 6.419 2.208 ( 0.000 0.000 6.419) 6.419 2.226 ( -0.000 -0.000 -0.000) 0.000 2.226 ( 0.000 0.000 -0.000) 0.000 2.663 ( 0.000 0.000 0.000) 0.000 2.663 ( 0.000 0.000 0.000) 0.000 3.079 ( -0.000 -0.000 -10.076) 10.076 3.079 ( 0.000 0.000 -10.076) 10.076 3.079 ( 0.000 0.000 10.076) 10.076 3.079 ( 0.000 0.000 10.076) 10.076 3.599 ( 0.000 0.000 -0.000) 0.000 3.599 ( 0.000 0.000 -0.000) 0.000 3.820 ( 0.000 0.000 0.000) 0.000 3.820 ( 0.000 0.000 0.000) 0.000 4.081 ( 0.000 0.000 -2.374) 2.374 4.081 ( 0.000 0.000 -2.374) 2.374 4.081 ( -0.000 -0.000 2.374) 2.374 4.081 ( 0.000 0.000 2.374) 2.374 4.469 ( 0.000 0.000 0.000) 0.000 4.469 ( 0.000 0.000 0.000) 0.000 4.929 ( 0.000 0.000 -1.888) 1.888 4.929 ( 0.000 0.000 -1.888) 1.888 4.929 ( 0.000 0.000 1.888) 1.888 4.929 ( 0.000 0.000 1.888) 1.888 5.155 ( 0.000 0.000 0.000) 0.000 5.155 ( 0.000 0.000 0.000) 0.000 5.368 ( 0.000 0.000 0.000) 0.000 5.368 ( 0.000 0.000 0.000) 0.000 5.839 ( 0.000 0.000 0.000) 0.000 5.839 ( 0.000 0.000 0.000) 0.000 5.943 ( -0.000 -0.000 -8.791) 8.791 5.943 ( 0.000 0.000 -8.791) 8.791 5.943 ( 0.000 0.000 8.791) 8.791 5.943 ( 0.000 0.000 8.791) 8.791 6.556 ( 0.000 0.000 0.000) 0.000 6.556 ( 0.000 0.000 0.000) 0.000 6.624 ( 0.000 0.000 -0.000) 0.000 6.624 ( 0.000 0.000 0.000) 0.000 6.869 ( 0.000 0.000 -7.185) 7.185 6.869 ( 0.000 0.000 -7.185) 7.185 6.869 ( 0.000 0.000 7.185) 7.185 6.869 ( 0.000 0.000 7.185) 7.185 7.098 ( 0.000 0.000 -0.000) 0.000 7.098 ( 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 7.796 ( -0.000 -0.000 0.000) 0.000 7.796 ( 0.000 0.000 0.000) 0.000 7.859 ( -0.000 -0.000 -13.331) 13.331 7.859 ( 0.000 0.000 -13.331) 13.331 7.859 ( 0.000 0.000 13.331) 13.331 7.859 ( 0.000 0.000 13.331) 13.331 8.806 ( 0.000 0.000 0.000) 0.000 8.806 ( 0.000 0.000 0.000) 0.000 9.551 ( 0.000 0.000 0.000) 0.000 9.551 ( 0.000 0.000 0.000) 0.000 10.656 ( 0.000 0.000 -15.545) 15.545 10.656 ( 0.000 0.000 -15.545) 15.545 10.656 ( 0.000 0.000 15.545) 15.545 10.656 ( 0.000 0.000 15.545) 15.545 =================== 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 3/19008 10.0 1010.718 1010.718 1267.798 0.000 0.000 0.000 3/19008 20.0 215.693 215.693 283.199 0.000 0.000 0.000 3/19008 30.0 90.527 90.527 113.527 0.000 0.000 0.000 3/19008 40.0 46.685 46.685 56.606 0.000 0.000 0.000 3/19008 50.0 28.245 28.245 33.396 0.000 0.000 0.000 3/19008 60.0 19.245 19.245 22.326 0.000 0.000 0.000 3/19008 70.0 14.264 14.264 16.314 0.000 0.000 0.000 3/19008 80.0 11.221 11.221 12.697 0.000 0.000 0.000 3/19008 90.0 9.214 9.214 10.341 0.000 0.000 0.000 3/19008 100.0 7.809 7.809 8.709 0.000 0.000 0.000 3/19008 110.0 6.777 6.777 7.522 0.000 0.000 0.000 3/19008 120.0 5.991 5.991 6.623 0.000 0.000 0.000 3/19008 130.0 5.373 5.373 5.921 0.000 0.000 0.000 3/19008 140.0 4.874 4.874 5.358 0.000 0.000 0.000 3/19008 150.0 4.464 4.464 4.897 0.000 0.000 0.000 3/19008 160.0 4.120 4.120 4.512 0.000 0.000 0.000 3/19008 170.0 3.828 3.828 4.186 0.000 0.000 0.000 3/19008 180.0 3.576 3.576 3.906 0.000 0.000 0.000 3/19008 190.0 3.356 3.356 3.662 0.000 0.000 0.000 3/19008 200.0 3.163 3.163 3.449 0.000 0.000 0.000 3/19008 210.0 2.992 2.992 3.260 0.000 0.000 0.000 3/19008 220.0 2.839 2.839 3.092 0.000 0.000 0.000 3/19008 230.0 2.702 2.702 2.940 0.000 0.000 0.000 3/19008 240.0 2.577 2.577 2.804 0.000 0.000 0.000 3/19008 250.0 2.464 2.464 2.680 0.000 0.000 0.000 3/19008 260.0 2.361 2.361 2.567 0.000 0.000 0.000 3/19008 270.0 2.267 2.267 2.463 0.000 0.000 0.000 3/19008 280.0 2.180 2.180 2.368 0.000 0.000 0.000 3/19008 290.0 2.099 2.099 2.280 0.000 0.000 0.000 3/19008 300.0 2.025 2.025 2.198 0.000 0.000 0.000 3/19008 310.0 1.955 1.955 2.123 0.000 0.000 0.000 3/19008 320.0 1.891 1.891 2.052 0.000 0.000 0.000 3/19008 330.0 1.830 1.830 1.986 0.000 0.000 0.000 3/19008 340.0 1.774 1.774 1.925 0.000 0.000 0.000 3/19008 350.0 1.721 1.721 1.867 0.000 0.000 0.000 3/19008 360.0 1.671 1.671 1.812 0.000 0.000 0.000 3/19008 370.0 1.623 1.623 1.761 0.000 0.000 0.000 3/19008 380.0 1.579 1.579 1.713 0.000 0.000 0.000 3/19008 390.0 1.537 1.537 1.667 0.000 0.000 0.000 3/19008 400.0 1.497 1.497 1.624 0.000 0.000 0.000 3/19008 410.0 1.459 1.459 1.583 0.000 0.000 0.000 3/19008 420.0 1.424 1.424 1.544 0.000 0.000 0.000 3/19008 430.0 1.389 1.389 1.506 0.000 0.000 0.000 3/19008 440.0 1.357 1.357 1.471 0.000 0.000 0.000 3/19008 450.0 1.326 1.326 1.437 0.000 0.000 0.000 3/19008 460.0 1.296 1.296 1.405 0.000 0.000 0.000 3/19008 470.0 1.268 1.268 1.374 0.000 0.000 0.000 3/19008 480.0 1.241 1.241 1.345 0.000 0.000 0.000 3/19008 490.0 1.215 1.215 1.317 0.000 0.000 0.000 3/19008 500.0 1.190 1.190 1.290 0.000 0.000 0.000 3/19008 510.0 1.166 1.166 1.264 0.000 0.000 0.000 3/19008 520.0 1.143 1.143 1.239 0.000 0.000 0.000 3/19008 530.0 1.121 1.121 1.215 0.000 0.000 0.000 3/19008 540.0 1.100 1.100 1.192 0.000 0.000 0.000 3/19008 550.0 1.080 1.080 1.170 0.000 0.000 0.000 3/19008 560.0 1.060 1.060 1.149 0.000 0.000 0.000 3/19008 570.0 1.041 1.041 1.128 0.000 0.000 0.000 3/19008 580.0 1.023 1.023 1.108 0.000 0.000 0.000 3/19008 590.0 1.005 1.005 1.089 0.000 0.000 0.000 3/19008 600.0 0.988 0.988 1.071 0.000 0.000 0.000 3/19008 610.0 0.972 0.972 1.053 0.000 0.000 0.000 3/19008 620.0 0.956 0.956 1.036 0.000 0.000 0.000 3/19008 630.0 0.941 0.941 1.019 0.000 0.000 0.000 3/19008 640.0 0.926 0.926 1.003 0.000 0.000 0.000 3/19008 650.0 0.911 0.911 0.987 0.000 0.000 0.000 3/19008 660.0 0.897 0.897 0.972 0.000 0.000 0.000 3/19008 670.0 0.884 0.884 0.957 0.000 0.000 0.000 3/19008 680.0 0.871 0.871 0.943 0.000 0.000 0.000 3/19008 690.0 0.858 0.858 0.929 0.000 0.000 0.000 3/19008 700.0 0.845 0.845 0.916 0.000 0.000 0.000 3/19008 710.0 0.833 0.833 0.903 0.000 0.000 0.000 3/19008 720.0 0.822 0.822 0.890 0.000 0.000 0.000 3/19008 730.0 0.810 0.810 0.878 0.000 0.000 0.000 3/19008 740.0 0.799 0.799 0.866 0.000 0.000 0.000 3/19008 750.0 0.788 0.788 0.854 0.000 0.000 0.000 3/19008 760.0 0.778 0.778 0.843 0.000 0.000 0.000 3/19008 770.0 0.768 0.768 0.832 0.000 0.000 0.000 3/19008 780.0 0.758 0.758 0.821 0.000 0.000 0.000 3/19008 790.0 0.748 0.748 0.810 0.000 0.000 0.000 3/19008 800.0 0.739 0.739 0.800 0.000 0.000 0.000 3/19008 810.0 0.730 0.730 0.790 0.000 0.000 0.000 3/19008 820.0 0.721 0.721 0.781 0.000 0.000 0.000 3/19008 830.0 0.712 0.712 0.771 0.000 0.000 0.000 3/19008 840.0 0.703 0.703 0.762 0.000 0.000 0.000 3/19008 850.0 0.695 0.695 0.753 0.000 0.000 0.000 3/19008 860.0 0.687 0.687 0.744 0.000 0.000 0.000 3/19008 870.0 0.679 0.679 0.735 0.000 0.000 0.000 3/19008 880.0 0.671 0.671 0.727 0.000 0.000 0.000 3/19008 890.0 0.663 0.663 0.719 0.000 0.000 0.000 3/19008 900.0 0.656 0.656 0.711 0.000 0.000 0.000 3/19008 910.0 0.649 0.649 0.703 0.000 0.000 0.000 3/19008 920.0 0.642 0.642 0.695 0.000 0.000 0.000 3/19008 930.0 0.635 0.635 0.688 0.000 0.000 0.000 3/19008 940.0 0.628 0.628 0.680 0.000 0.000 0.000 3/19008 950.0 0.621 0.621 0.673 0.000 0.000 0.000 3/19008 960.0 0.615 0.615 0.666 0.000 0.000 0.000 3/19008 970.0 0.608 0.608 0.659 0.000 0.000 0.000 3/19008 980.0 0.602 0.602 0.652 0.000 0.000 0.000 3/19008 990.0 0.596 0.596 0.646 0.000 0.000 0.000 3/19008 1000.0 0.590 0.590 0.639 0.000 0.000 0.000 3/19008 Thermal conductivity related properties were written into "kappa-m668.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:26:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|