----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:16:04]------------------------- 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 8.154310230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.154310230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.704112160000000 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.91614766045098 15.999 2 O 0.00000000000000 0.50000000000000 0.41614766045098 15.999 3 O 0.50000000000000 0.00000000000000 0.58385233954902 15.999 4 O 0.50000000000000 0.00000000000000 0.08385233954902 15.999 *5 F 0.71193756240069 0.28806243759931 0.50000000000000 18.998 6 F 0.21193756240069 0.21193756240069 0.00000000000000 18.998 7 F 0.78806243759931 0.78806243759931 0.00000000000000 18.998 8 F 0.28806243759931 0.71193756240069 0.50000000000000 18.998 9 F 0.21193756240069 0.78806243759931 0.00000000000000 18.998 10 F 0.71193756240069 0.71193756240069 0.50000000000000 18.998 11 F 0.28806243759931 0.28806243759931 0.50000000000000 18.998 12 F 0.78806243759931 0.21193756240069 0.00000000000000 18.998 *13 Pb 0.22461542391427 0.50000000000000 0.19039384409988 207.200 14 Pb 0.77538457608573 0.50000000000000 0.19039384409988 207.200 15 Pb 0.00000000000000 0.27538457608573 0.69039384409988 207.200 16 Pb 0.00000000000000 0.72461542391427 0.69039384409988 207.200 17 Pb 0.50000000000000 0.22461542391427 0.80960615590012 207.200 18 Pb 0.27538457608573 0.00000000000000 0.30960615590013 207.200 19 Pb 0.72461542391427 0.00000000000000 0.30960615590013 207.200 20 Pb 0.50000000000000 0.77538457608573 0.80960615590012 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.154310230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.154310230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.704112160000000 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.91614766045098 15.999 > 1 2 O 0.00000000000000 0.50000000000000 0.41614766045098 15.999 > 2 3 O 0.50000000000000 0.00000000000000 0.58385233954902 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.08385233954902 15.999 > 4 *5 F 0.71193756240069 0.28806243759931 0.50000000000000 18.998 > 5 6 F 0.21193756240069 0.21193756240069 0.00000000000000 18.998 > 6 7 F 0.78806243759931 0.78806243759931 0.00000000000000 18.998 > 7 8 F 0.28806243759931 0.71193756240069 0.50000000000000 18.998 > 8 9 F 0.21193756240069 0.78806243759931 0.00000000000000 18.998 > 9 10 F 0.71193756240069 0.71193756240069 0.50000000000000 18.998 > 10 11 F 0.28806243759931 0.28806243759931 0.50000000000000 18.998 > 11 12 F 0.78806243759931 0.21193756240069 0.00000000000000 18.998 > 12 *13 Pb 0.22461542391427 0.50000000000000 0.19039384409988 207.200 > 13 14 Pb 0.77538457608573 0.50000000000000 0.19039384409988 207.200 > 14 15 Pb 0.00000000000000 0.27538457608573 0.69039384409988 207.200 > 15 16 Pb 0.00000000000000 0.72461542391427 0.69039384409988 207.200 > 16 17 Pb 0.50000000000000 0.22461542391427 0.80960615590012 207.200 > 17 18 Pb 0.27538457608573 0.00000000000000 0.30960615590013 207.200 > 18 19 Pb 0.72461542391427 0.00000000000000 0.30960615590013 207.200 > 19 20 Pb 0.50000000000000 0.77538457608573 0.80960615590012 207.200 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.154310230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.154310230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.408224320000000 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.45807383022549 15.999 > 1 2 O 0.00000000000000 0.50000000000000 0.95807383022549 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.20807383022549 15.999 > 2 4 O 0.00000000000000 0.50000000000000 0.70807383022549 15.999 > 2 5 O 0.50000000000000 0.00000000000000 0.29192616977451 15.999 > 3 6 O 0.50000000000000 0.00000000000000 0.79192616977451 15.999 > 3 7 O 0.50000000000000 0.00000000000000 0.04192616977451 15.999 > 4 8 O 0.50000000000000 0.00000000000000 0.54192616977451 15.999 > 4 *9 F 0.71193756240069 0.28806243759931 0.25000000000000 18.998 > 5 10 F 0.71193756240069 0.28806243759931 0.75000000000000 18.998 > 5 11 F 0.21193756240069 0.21193756240069 0.00000000000000 18.998 > 6 12 F 0.21193756240069 0.21193756240069 0.50000000000000 18.998 > 6 13 F 0.78806243759931 0.78806243759931 0.00000000000000 18.998 > 7 14 F 0.78806243759931 0.78806243759931 0.50000000000000 18.998 > 7 15 F 0.28806243759931 0.71193756240069 0.25000000000000 18.998 > 8 16 F 0.28806243759931 0.71193756240069 0.75000000000000 18.998 > 8 17 F 0.21193756240069 0.78806243759931 0.00000000000000 18.998 > 9 18 F 0.21193756240069 0.78806243759931 0.50000000000000 18.998 > 9 19 F 0.71193756240069 0.71193756240069 0.25000000000000 18.998 > 10 20 F 0.71193756240069 0.71193756240069 0.75000000000000 18.998 > 10 21 F 0.28806243759931 0.28806243759931 0.25000000000000 18.998 > 11 22 F 0.28806243759931 0.28806243759931 0.75000000000000 18.998 > 11 23 F 0.78806243759931 0.21193756240069 0.00000000000000 18.998 > 12 24 F 0.78806243759931 0.21193756240069 0.50000000000000 18.998 > 12 *25 Pb 0.22461542391427 0.50000000000000 0.09519692204994 207.200 > 13 26 Pb 0.22461542391427 0.50000000000000 0.59519692204994 207.200 > 13 27 Pb 0.77538457608573 0.50000000000000 0.09519692204994 207.200 > 14 28 Pb 0.77538457608573 0.50000000000000 0.59519692204994 207.200 > 14 29 Pb 0.00000000000000 0.27538457608573 0.34519692204994 207.200 > 15 30 Pb 0.00000000000000 0.27538457608573 0.84519692204994 207.200 > 15 31 Pb 0.00000000000000 0.72461542391427 0.34519692204994 207.200 > 16 32 Pb 0.00000000000000 0.72461542391427 0.84519692204994 207.200 > 16 33 Pb 0.50000000000000 0.22461542391427 0.40480307795006 207.200 > 17 34 Pb 0.50000000000000 0.22461542391427 0.90480307795006 207.200 > 17 35 Pb 0.27538457608573 0.00000000000000 0.15480307795006 207.200 > 18 36 Pb 0.27538457608573 0.00000000000000 0.65480307795006 207.200 > 18 37 Pb 0.72461542391427 0.00000000000000 0.15480307795006 207.200 > 19 38 Pb 0.72461542391427 0.00000000000000 0.65480307795006 207.200 > 19 39 Pb 0.50000000000000 0.77538457608573 0.40480307795006 207.200 > 20 40 Pb 0.50000000000000 0.77538457608573 0.90480307795006 207.200 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2621241 0.0000000 0.0000000 0.0000000 4.2621241 0.0000000 0.0000000 0.0000000 4.4447180 -------------------------- Born effective charges -------------------------- 1 O -1.8123352 0.0000000 0.0000000 0.0000000 -2.5853541 0.0000000 0.0000000 0.0000000 -3.0147650 2 O -2.5853541 0.0000000 0.0000000 0.0000000 -1.8123352 0.0000000 0.0000000 0.0000000 -3.0147650 3 O -1.8123352 0.0000000 0.0000000 0.0000000 -2.5853541 0.0000000 0.0000000 0.0000000 -3.0147650 4 O -2.5853541 0.0000000 0.0000000 0.0000000 -1.8123352 0.0000000 0.0000000 0.0000000 -3.0147650 5 F -1.6363619 -0.3688507 0.2965555 -0.3688507 -1.6363619 0.2965555 0.3174483 0.3174483 -1.7123165 6 F -1.6363619 0.3688507 -0.2965555 0.3688507 -1.6363619 0.2965555 -0.3174483 0.3174483 -1.7123165 7 F -1.6363619 0.3688507 0.2965555 0.3688507 -1.6363619 -0.2965555 0.3174483 -0.3174483 -1.7123165 8 F -1.6363619 -0.3688507 -0.2965555 -0.3688507 -1.6363619 -0.2965555 -0.3174483 -0.3174483 -1.7123165 9 F -1.6363619 -0.3688507 -0.2965555 -0.3688507 -1.6363619 -0.2965555 -0.3174483 -0.3174483 -1.7123165 10 F -1.6363619 0.3688507 0.2965555 0.3688507 -1.6363619 -0.2965555 0.3174483 -0.3174483 -1.7123165 11 F -1.6363619 0.3688507 -0.2965555 0.3688507 -1.6363619 0.2965555 -0.3174483 0.3174483 -1.7123165 12 F -1.6363619 -0.3688507 0.2965555 -0.3688507 -1.6363619 0.2965555 0.3174483 0.3174483 -1.7123165 13 Pb 2.6494399 0.0000000 0.0431545 0.0000000 2.8221284 0.0000000 0.1761298 0.0000000 3.2196991 14 Pb 2.6494399 0.0000000 -0.0431545 0.0000000 2.8221284 0.0000000 -0.1761298 0.0000000 3.2196991 15 Pb 2.8221284 0.0000000 0.0000000 0.0000000 2.6494399 -0.0431545 0.0000000 -0.1761298 3.2196991 16 Pb 2.8221284 0.0000000 0.0000000 0.0000000 2.6494399 0.0431545 0.0000000 0.1761298 3.2196991 17 Pb 2.8221284 0.0000000 0.0000000 0.0000000 2.6494399 -0.0431545 0.0000000 -0.1761298 3.2196991 18 Pb 2.6494399 0.0000000 0.0431545 0.0000000 2.8221284 0.0000000 0.1761298 0.0000000 3.2196991 19 Pb 2.6494399 0.0000000 -0.0431545 0.0000000 2.8221284 0.0000000 -0.1761298 0.0000000 3.2196991 20 Pb 2.8221284 0.0000000 0.0000000 0.0000000 2.6494399 0.0431545 0.0000000 0.1761298 3.2196991 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 120/120 Permutation basis: 3660/3660 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 272 Number of blocks in projector: 276 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: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 40 Use standard eigh solver. Tree of FC basis block matrices: - (272, 259), data: False |-- (40, 39), data: True |-- (48, 45), data: True |-- (88, 83), data: True |-- (96, 92), data: True ----- Solver_atoms: 1 -- 40 / 40 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.072 Solver_block: 160 / 160 - Time: 0.041 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.116 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 120/120 Permutation basis: 3660/3660 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 272 Number of blocks in projector: 276 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: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 48 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 40 Use standard eigh solver. Tree of FC basis block matrices: - (272, 259), data: False |-- (40, 39), data: True |-- (48, 45), data: True |-- (88, 83), data: True |-- (96, 92), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:16:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:16:07]------------------------- 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 8.154310230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.154310230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.704112160000000 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.91614766045098 15.999 2 O 0.00000000000000 0.50000000000000 0.41614766045098 15.999 3 O 0.50000000000000 0.00000000000000 0.58385233954902 15.999 4 O 0.50000000000000 0.00000000000000 0.08385233954902 15.999 5 F 0.71193756240069 0.28806243759931 0.50000000000000 18.998 6 F 0.21193756240069 0.21193756240069 0.00000000000000 18.998 7 F 0.78806243759931 0.78806243759931 0.00000000000000 18.998 8 F 0.28806243759931 0.71193756240069 0.50000000000000 18.998 9 F 0.21193756240069 0.78806243759931 0.00000000000000 18.998 10 F 0.71193756240069 0.71193756240069 0.50000000000000 18.998 11 F 0.28806243759931 0.28806243759931 0.50000000000000 18.998 12 F 0.78806243759931 0.21193756240069 0.00000000000000 18.998 13 Pb 0.22461542391427 0.50000000000000 0.19039384409988 207.200 14 Pb 0.77538457608573 0.50000000000000 0.19039384409988 207.200 15 Pb 0.00000000000000 0.27538457608573 0.69039384409988 207.200 16 Pb 0.00000000000000 0.72461542391427 0.69039384409988 207.200 17 Pb 0.50000000000000 0.22461542391427 0.80960615590012 207.200 18 Pb 0.27538457608573 0.00000000000000 0.30960615590013 207.200 19 Pb 0.72461542391427 0.00000000000000 0.30960615590013 207.200 20 Pb 0.50000000000000 0.77538457608573 0.80960615590012 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.154310230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.154310230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.408224320000000 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.45807383022549 15.999 > 1 2 O 0.00000000000000 0.50000000000000 0.95807383022549 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.20807383022549 15.999 > 3 4 O 0.00000000000000 0.50000000000000 0.70807383022549 15.999 > 3 5 O 0.50000000000000 0.00000000000000 0.29192616977451 15.999 > 5 6 O 0.50000000000000 0.00000000000000 0.79192616977451 15.999 > 5 7 O 0.50000000000000 0.00000000000000 0.04192616977451 15.999 > 7 8 O 0.50000000000000 0.00000000000000 0.54192616977451 15.999 > 7 9 F 0.71193756240069 0.28806243759931 0.25000000000000 18.998 > 9 10 F 0.71193756240069 0.28806243759931 0.75000000000000 18.998 > 9 11 F 0.21193756240069 0.21193756240069 0.00000000000000 18.998 > 11 12 F 0.21193756240069 0.21193756240069 0.50000000000000 18.998 > 11 13 F 0.78806243759931 0.78806243759931 0.00000000000000 18.998 > 13 14 F 0.78806243759931 0.78806243759931 0.50000000000000 18.998 > 13 15 F 0.28806243759931 0.71193756240069 0.25000000000000 18.998 > 15 16 F 0.28806243759931 0.71193756240069 0.75000000000000 18.998 > 15 17 F 0.21193756240069 0.78806243759931 0.00000000000000 18.998 > 17 18 F 0.21193756240069 0.78806243759931 0.50000000000000 18.998 > 17 19 F 0.71193756240069 0.71193756240069 0.25000000000000 18.998 > 19 20 F 0.71193756240069 0.71193756240069 0.75000000000000 18.998 > 19 21 F 0.28806243759931 0.28806243759931 0.25000000000000 18.998 > 21 22 F 0.28806243759931 0.28806243759931 0.75000000000000 18.998 > 21 23 F 0.78806243759931 0.21193756240069 0.00000000000000 18.998 > 23 24 F 0.78806243759931 0.21193756240069 0.50000000000000 18.998 > 23 25 Pb 0.22461542391427 0.50000000000000 0.09519692204994 207.200 > 25 26 Pb 0.22461542391427 0.50000000000000 0.59519692204994 207.200 > 25 27 Pb 0.77538457608573 0.50000000000000 0.09519692204994 207.200 > 27 28 Pb 0.77538457608573 0.50000000000000 0.59519692204994 207.200 > 27 29 Pb 0.00000000000000 0.27538457608573 0.34519692204994 207.200 > 29 30 Pb 0.00000000000000 0.27538457608573 0.84519692204994 207.200 > 29 31 Pb 0.00000000000000 0.72461542391427 0.34519692204994 207.200 > 31 32 Pb 0.00000000000000 0.72461542391427 0.84519692204994 207.200 > 31 33 Pb 0.50000000000000 0.22461542391427 0.40480307795006 207.200 > 33 34 Pb 0.50000000000000 0.22461542391427 0.90480307795006 207.200 > 33 35 Pb 0.27538457608573 0.00000000000000 0.15480307795006 207.200 > 35 36 Pb 0.27538457608573 0.00000000000000 0.65480307795006 207.200 > 35 37 Pb 0.72461542391427 0.00000000000000 0.15480307795006 207.200 > 37 38 Pb 0.72461542391427 0.00000000000000 0.65480307795006 207.200 > 37 39 Pb 0.50000000000000 0.77538457608573 0.40480307795006 207.200 > 39 40 Pb 0.50000000000000 0.77538457608573 0.90480307795006 207.200 > 39 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2621241 0.0000000 0.0000000 0.0000000 4.2621241 0.0000000 0.0000000 0.0000000 4.4447180 -------------------------- Born effective charges -------------------------- 1 O -1.8123352 0.0000000 0.0000000 0.0000000 -2.5853541 0.0000000 0.0000000 0.0000000 -3.0147650 2 O -2.5853541 0.0000000 0.0000000 0.0000000 -1.8123352 0.0000000 0.0000000 0.0000000 -3.0147650 3 O -1.8123352 0.0000000 0.0000000 0.0000000 -2.5853541 0.0000000 0.0000000 0.0000000 -3.0147650 4 O -2.5853541 0.0000000 0.0000000 0.0000000 -1.8123352 0.0000000 0.0000000 0.0000000 -3.0147650 5 F -1.6363619 -0.3688507 0.2965555 -0.3688507 -1.6363619 0.2965555 0.3174483 0.3174483 -1.7123165 6 F -1.6363619 0.3688507 -0.2965555 0.3688507 -1.6363619 0.2965555 -0.3174483 0.3174483 -1.7123165 7 F -1.6363619 0.3688507 0.2965555 0.3688507 -1.6363619 -0.2965555 0.3174483 -0.3174483 -1.7123165 8 F -1.6363619 -0.3688507 -0.2965555 -0.3688507 -1.6363619 -0.2965555 -0.3174483 -0.3174483 -1.7123165 9 F -1.6363619 -0.3688507 -0.2965555 -0.3688507 -1.6363619 -0.2965555 -0.3174483 -0.3174483 -1.7123165 10 F -1.6363619 0.3688507 0.2965555 0.3688507 -1.6363619 -0.2965555 0.3174483 -0.3174483 -1.7123165 11 F -1.6363619 0.3688507 -0.2965555 0.3688507 -1.6363619 0.2965555 -0.3174483 0.3174483 -1.7123165 12 F -1.6363619 -0.3688507 0.2965555 -0.3688507 -1.6363619 0.2965555 0.3174483 0.3174483 -1.7123165 13 Pb 2.6494399 0.0000000 0.0431545 0.0000000 2.8221284 0.0000000 0.1761298 0.0000000 3.2196991 14 Pb 2.6494399 0.0000000 -0.0431545 0.0000000 2.8221284 0.0000000 -0.1761298 0.0000000 3.2196991 15 Pb 2.8221284 0.0000000 0.0000000 0.0000000 2.6494399 -0.0431545 0.0000000 -0.1761298 3.2196991 16 Pb 2.8221284 0.0000000 0.0000000 0.0000000 2.6494399 0.0431545 0.0000000 0.1761298 3.2196991 17 Pb 2.8221284 0.0000000 0.0000000 0.0000000 2.6494399 -0.0431545 0.0000000 -0.1761298 3.2196991 18 Pb 2.6494399 0.0000000 0.0431545 0.0000000 2.8221284 0.0000000 0.1761298 0.0000000 3.2196991 19 Pb 2.6494399 0.0000000 -0.0431545 0.0000000 2.8221284 0.0000000 -0.1761298 0.0000000 3.2196991 20 Pb 2.8221284 0.0000000 0.0000000 0.0000000 2.6494399 0.0431545 0.0000000 0.1761298 3.2196991 ---------------------------------------------------------------------------- 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[ 9, 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: -0.00000005 (zzz) -0.00000005 (zzz) -0.00000005 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) 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 06:16:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:16:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 8.154310230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.154310230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.704112160000000 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.91614766045098 15.999 2 O 0.00000000000000 0.50000000000000 0.41614766045098 15.999 3 O 0.50000000000000 0.00000000000000 0.58385233954902 15.999 4 O 0.50000000000000 0.00000000000000 0.08385233954902 15.999 5 F 0.71193756240069 0.28806243759931 0.50000000000000 18.998 6 F 0.21193756240069 0.21193756240069 0.00000000000000 18.998 7 F 0.78806243759931 0.78806243759931 0.00000000000000 18.998 8 F 0.28806243759931 0.71193756240069 0.50000000000000 18.998 9 F 0.21193756240069 0.78806243759931 0.00000000000000 18.998 10 F 0.71193756240069 0.71193756240069 0.50000000000000 18.998 11 F 0.28806243759931 0.28806243759931 0.50000000000000 18.998 12 F 0.78806243759931 0.21193756240069 0.00000000000000 18.998 13 Pb 0.22461542391427 0.50000000000000 0.19039384409988 207.200 14 Pb 0.77538457608573 0.50000000000000 0.19039384409988 207.200 15 Pb 0.00000000000000 0.27538457608573 0.69039384409988 207.200 16 Pb 0.00000000000000 0.72461542391427 0.69039384409988 207.200 17 Pb 0.50000000000000 0.22461542391427 0.80960615590012 207.200 18 Pb 0.27538457608573 0.00000000000000 0.30960615590013 207.200 19 Pb 0.72461542391427 0.00000000000000 0.30960615590013 207.200 20 Pb 0.50000000000000 0.77538457608573 0.80960615590012 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.154310230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.154310230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.408224320000000 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.45807383022549 15.999 > 1 2 O 0.00000000000000 0.50000000000000 0.95807383022549 15.999 > 1 3 O 0.00000000000000 0.50000000000000 0.20807383022549 15.999 > 3 4 O 0.00000000000000 0.50000000000000 0.70807383022549 15.999 > 3 5 O 0.50000000000000 0.00000000000000 0.29192616977451 15.999 > 5 6 O 0.50000000000000 0.00000000000000 0.79192616977451 15.999 > 5 7 O 0.50000000000000 0.00000000000000 0.04192616977451 15.999 > 7 8 O 0.50000000000000 0.00000000000000 0.54192616977451 15.999 > 7 9 F 0.71193756240069 0.28806243759931 0.25000000000000 18.998 > 9 10 F 0.71193756240069 0.28806243759931 0.75000000000000 18.998 > 9 11 F 0.21193756240069 0.21193756240069 0.00000000000000 18.998 > 11 12 F 0.21193756240069 0.21193756240069 0.50000000000000 18.998 > 11 13 F 0.78806243759931 0.78806243759931 0.00000000000000 18.998 > 13 14 F 0.78806243759931 0.78806243759931 0.50000000000000 18.998 > 13 15 F 0.28806243759931 0.71193756240069 0.25000000000000 18.998 > 15 16 F 0.28806243759931 0.71193756240069 0.75000000000000 18.998 > 15 17 F 0.21193756240069 0.78806243759931 0.00000000000000 18.998 > 17 18 F 0.21193756240069 0.78806243759931 0.50000000000000 18.998 > 17 19 F 0.71193756240069 0.71193756240069 0.25000000000000 18.998 > 19 20 F 0.71193756240069 0.71193756240069 0.75000000000000 18.998 > 19 21 F 0.28806243759931 0.28806243759931 0.25000000000000 18.998 > 21 22 F 0.28806243759931 0.28806243759931 0.75000000000000 18.998 > 21 23 F 0.78806243759931 0.21193756240069 0.00000000000000 18.998 > 23 24 F 0.78806243759931 0.21193756240069 0.50000000000000 18.998 > 23 25 Pb 0.22461542391427 0.50000000000000 0.09519692204994 207.200 > 25 26 Pb 0.22461542391427 0.50000000000000 0.59519692204994 207.200 > 25 27 Pb 0.77538457608573 0.50000000000000 0.09519692204994 207.200 > 27 28 Pb 0.77538457608573 0.50000000000000 0.59519692204994 207.200 > 27 29 Pb 0.00000000000000 0.27538457608573 0.34519692204994 207.200 > 29 30 Pb 0.00000000000000 0.27538457608573 0.84519692204994 207.200 > 29 31 Pb 0.00000000000000 0.72461542391427 0.34519692204994 207.200 > 31 32 Pb 0.00000000000000 0.72461542391427 0.84519692204994 207.200 > 31 33 Pb 0.50000000000000 0.22461542391427 0.40480307795006 207.200 > 33 34 Pb 0.50000000000000 0.22461542391427 0.90480307795006 207.200 > 33 35 Pb 0.27538457608573 0.00000000000000 0.15480307795006 207.200 > 35 36 Pb 0.27538457608573 0.00000000000000 0.65480307795006 207.200 > 35 37 Pb 0.72461542391427 0.00000000000000 0.15480307795006 207.200 > 37 38 Pb 0.72461542391427 0.00000000000000 0.65480307795006 207.200 > 37 39 Pb 0.50000000000000 0.77538457608573 0.40480307795006 207.200 > 39 40 Pb 0.50000000000000 0.77538457608573 0.90480307795006 207.200 > 39 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2621241 0.0000000 0.0000000 0.0000000 4.2621241 0.0000000 0.0000000 0.0000000 4.4447180 -------------------------- Born effective charges -------------------------- 1 O -1.8123352 0.0000000 0.0000000 0.0000000 -2.5853541 0.0000000 0.0000000 0.0000000 -3.0147650 2 O -2.5853541 0.0000000 0.0000000 0.0000000 -1.8123352 0.0000000 0.0000000 0.0000000 -3.0147650 3 O -1.8123352 0.0000000 0.0000000 0.0000000 -2.5853541 0.0000000 0.0000000 0.0000000 -3.0147650 4 O -2.5853541 0.0000000 0.0000000 0.0000000 -1.8123352 0.0000000 0.0000000 0.0000000 -3.0147650 5 F -1.6363619 -0.3688507 0.2965555 -0.3688507 -1.6363619 0.2965555 0.3174483 0.3174483 -1.7123165 6 F -1.6363619 0.3688507 -0.2965555 0.3688507 -1.6363619 0.2965555 -0.3174483 0.3174483 -1.7123165 7 F -1.6363619 0.3688507 0.2965555 0.3688507 -1.6363619 -0.2965555 0.3174483 -0.3174483 -1.7123165 8 F -1.6363619 -0.3688507 -0.2965555 -0.3688507 -1.6363619 -0.2965555 -0.3174483 -0.3174483 -1.7123165 9 F -1.6363619 -0.3688507 -0.2965555 -0.3688507 -1.6363619 -0.2965555 -0.3174483 -0.3174483 -1.7123165 10 F -1.6363619 0.3688507 0.2965555 0.3688507 -1.6363619 -0.2965555 0.3174483 -0.3174483 -1.7123165 11 F -1.6363619 0.3688507 -0.2965555 0.3688507 -1.6363619 0.2965555 -0.3174483 0.3174483 -1.7123165 12 F -1.6363619 -0.3688507 0.2965555 -0.3688507 -1.6363619 0.2965555 0.3174483 0.3174483 -1.7123165 13 Pb 2.6494399 0.0000000 0.0431545 0.0000000 2.8221284 0.0000000 0.1761298 0.0000000 3.2196991 14 Pb 2.6494399 0.0000000 -0.0431545 0.0000000 2.8221284 0.0000000 -0.1761298 0.0000000 3.2196991 15 Pb 2.8221284 0.0000000 0.0000000 0.0000000 2.6494399 -0.0431545 0.0000000 -0.1761298 3.2196991 16 Pb 2.8221284 0.0000000 0.0000000 0.0000000 2.6494399 0.0431545 0.0000000 0.1761298 3.2196991 17 Pb 2.8221284 0.0000000 0.0000000 0.0000000 2.6494399 -0.0431545 0.0000000 -0.1761298 3.2196991 18 Pb 2.6494399 0.0000000 0.0431545 0.0000000 2.8221284 0.0000000 0.1761298 0.0000000 3.2196991 19 Pb 2.6494399 0.0000000 -0.0431545 0.0000000 2.8221284 0.0000000 -0.1761298 0.0000000 3.2196991 20 Pb 2.8221284 0.0000000 0.0000000 0.0000000 2.6494399 0.0431545 0.0000000 0.1761298 3.2196991 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000005 (zzz) -0.00000005 (zzz) -0.00000005 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 9 ] 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: 0.57, Number of G-points: 299, Lambda: 0.12 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: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 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 0.801 ( 0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.649 ( -0.000 0.000 0.000) 0.000 1.649 ( 0.000 0.000 -0.000) 0.000 1.811 ( 0.000 0.000 0.000) 0.000 1.882 ( -0.000 0.000 0.000) 0.000 2.010 ( 0.000 0.000 -0.000) 0.000 2.010 ( -0.000 0.000 -0.000) 0.000 2.153 ( 0.000 0.000 -0.000) 0.000 2.153 ( 0.000 0.000 0.000) 0.000 2.315 ( 0.000 0.000 -0.000) 0.000 2.315 ( 0.000 0.000 -0.000) 0.000 2.541 ( 0.000 -0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 3.046 ( 0.000 -0.000 -0.000) 0.000 3.046 ( 0.000 -0.000 0.000) 0.000 3.197 ( -0.000 0.000 0.000) 0.000 3.326 ( 0.000 0.000 0.000) 0.000 3.326 ( 0.000 -0.000 -0.000) 0.000 3.392 ( -0.000 0.000 0.000) 0.000 3.483 ( 0.000 0.000 0.000) 0.000 3.510 ( -0.000 0.000 0.000) 0.000 3.781 ( 0.000 0.000 0.000) 0.000 3.881 ( -0.000 0.000 0.000) 0.000 3.996 ( 0.000 0.000 0.000) 0.000 4.027 ( 0.000 0.000 0.000) 0.000 4.157 ( 0.000 0.000 0.000) 0.000 4.157 ( 0.000 0.000 0.000) 0.000 4.159 ( 0.000 0.000 0.000) 0.000 4.654 ( -0.000 0.000 0.000) 0.000 4.654 ( 0.000 0.000 -0.000) 0.000 4.887 ( -0.000 0.000 0.000) 0.000 4.936 ( 0.000 0.000 0.000) 0.000 4.948 ( 0.000 -0.000 -0.000) 0.000 4.948 ( 0.000 0.000 0.000) 0.000 5.363 ( -0.000 0.000 0.000) 0.000 5.366 ( 0.000 0.000 0.000) 0.000 5.366 ( 0.000 0.000 0.000) 0.000 5.513 ( 0.000 0.000 0.000) 0.000 7.248 ( -0.000 0.000 0.000) 0.000 7.248 ( -0.000 0.000 0.000) 0.000 7.262 ( -0.000 0.000 0.000) 0.000 7.282 ( 0.000 0.000 0.000) 0.000 7.590 ( -0.000 0.000 0.000) 0.000 7.729 ( 0.000 0.000 0.000) 0.000 8.881 ( 0.000 0.000 0.000) 0.000 8.932 ( 0.000 0.000 0.000) 0.000 8.932 ( -0.000 0.000 0.000) 0.000 9.310 ( 0.000 0.000 0.000) 0.000 9.310 ( 0.000 -0.000 0.000) 0.000 9.368 ( 0.000 -0.000 0.000) 0.000 13.126 ( -0.000 0.000 -0.000) 0.000 13.126 ( 0.000 0.000 0.000) 0.000 13.184 ( -0.000 0.000 0.000) 0.000 13.184 ( -0.000 0.000 0.000) 0.000 13.590 ( 0.000 0.000 0.000) 0.000 14.192 ( 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: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.220 ( 11.823 0.000 0.000) 11.823 0.289 ( 13.778 0.000 0.000) 13.778 0.593 ( 26.875 0.000 0.000) 26.875 0.841 ( 2.918 0.000 0.000) 2.918 1.369 ( -6.741 0.000 0.000) 6.741 1.649 ( -0.096 0.000 0.000) 0.096 1.651 ( 0.237 0.000 0.000) 0.237 1.774 ( -3.219 0.000 0.000) 3.219 1.884 ( 0.601 0.000 0.000) 0.601 2.020 ( 0.699 0.000 0.000) 0.699 2.050 ( 3.499 0.000 0.000) 3.499 2.137 ( -3.998 0.000 0.000) 3.998 2.139 ( -1.415 0.000 0.000) 1.415 2.302 ( -1.213 0.000 0.000) 1.213 2.396 ( 2.368 0.000 0.000) 2.368 2.592 ( 3.292 0.000 0.000) 3.292 2.798 ( -4.086 0.000 0.000) 4.086 2.980 ( -5.872 0.000 0.000) 5.872 3.042 ( -0.352 0.000 0.000) 0.352 3.199 ( 0.558 0.000 0.000) 0.558 3.222 ( -6.726 0.000 0.000) 6.726 3.394 ( -0.009 0.000 0.000) 0.009 3.506 ( -0.314 0.000 0.000) 0.314 3.538 ( 2.248 0.000 0.000) 2.248 3.649 ( -2.246 0.000 0.000) 2.246 3.774 ( -0.597 0.000 0.000) 0.597 3.824 ( -4.063 0.000 0.000) 4.063 3.956 ( -3.389 0.000 0.000) 3.389 4.076 ( 3.757 0.000 0.000) 3.757 4.159 ( 0.511 0.000 0.000) 0.511 4.241 ( 7.146 0.000 0.000) 7.146 4.299 ( 11.603 0.000 0.000) 11.603 4.699 ( 3.035 0.000 0.000) 3.035 4.868 ( -0.363 0.000 0.000) 0.363 4.895 ( 0.128 0.000 0.000) 0.128 4.949 ( 0.044 0.000 0.000) 0.044 5.059 ( 9.845 0.000 0.000) 9.845 5.110 ( 12.488 0.000 0.000) 12.488 5.365 ( 1.127 0.000 0.000) 1.127 5.390 ( 1.766 0.000 0.000) 1.766 5.497 ( -1.447 0.000 0.000) 1.447 6.960 ( -21.078 0.000 0.000) 21.078 7.224 ( -2.291 0.000 0.000) 2.291 7.239 ( -3.967 0.000 0.000) 3.967 7.295 ( -1.425 0.000 0.000) 1.425 7.527 ( -5.703 0.000 0.000) 5.703 7.771 ( 3.668 0.000 0.000) 3.668 8.092 ( -1.957 0.000 0.000) 1.957 8.914 ( 3.028 0.000 0.000) 3.028 8.949 ( 1.712 0.000 0.000) 1.712 9.004 ( 5.611 0.000 0.000) 5.611 9.280 ( -2.872 0.000 0.000) 2.872 9.317 ( 0.590 0.000 0.000) 0.590 9.352 ( -1.447 0.000 0.000) 1.447 13.122 ( -0.292 0.000 0.000) 0.292 13.172 ( -1.080 0.000 0.000) 1.080 13.273 ( 8.385 0.000 0.000) 8.385 13.623 ( 3.162 0.000 0.000) 3.162 14.153 ( -3.723 0.000 0.000) 3.723 14.265 ( -5.689 0.000 0.000) 5.689 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 14.206 0.000 0.000) 14.206 0.554 ( 11.951 0.000 0.000) 11.951 0.865 ( -1.637 0.000 0.000) 1.637 0.975 ( 2.372 0.000 0.000) 2.372 1.283 ( 6.266 0.000 0.000) 6.266 1.634 ( -1.953 0.000 0.000) 1.953 1.660 ( 0.565 0.000 0.000) 0.565 1.707 ( -2.686 0.000 0.000) 2.686 1.921 ( 3.234 0.000 0.000) 3.234 2.020 ( -0.932 0.000 0.000) 0.932 2.049 ( -3.903 0.000 0.000) 3.903 2.092 ( -3.317 0.000 0.000) 3.317 2.133 ( 4.220 0.000 0.000) 4.220 2.268 ( -2.151 0.000 0.000) 2.151 2.487 ( 6.083 0.000 0.000) 6.083 2.638 ( 1.278 0.000 0.000) 1.278 2.699 ( -4.728 0.000 0.000) 4.728 2.832 ( -8.115 0.000 0.000) 8.115 3.036 ( -0.112 0.000 0.000) 0.112 3.106 ( -4.308 0.000 0.000) 4.308 3.233 ( 2.796 0.000 0.000) 2.796 3.375 ( -2.317 0.000 0.000) 2.317 3.504 ( 0.274 0.000 0.000) 0.274 3.546 ( -0.945 0.000 0.000) 0.945 3.646 ( 2.567 0.000 0.000) 2.567 3.757 ( -2.063 0.000 0.000) 2.063 3.758 ( -0.948 0.000 0.000) 0.948 3.863 ( -5.526 0.000 0.000) 5.526 4.144 ( 2.453 0.000 0.000) 2.453 4.171 ( 0.533 0.000 0.000) 0.533 4.416 ( 9.340 0.000 0.000) 9.340 4.565 ( 12.941 0.000 0.000) 12.941 4.712 ( -2.630 0.000 0.000) 2.630 4.871 ( -1.225 0.000 0.000) 1.225 4.899 ( 1.007 0.000 0.000) 1.007 4.946 ( -0.414 0.000 0.000) 0.414 5.290 ( 11.188 0.000 0.000) 11.188 5.393 ( 1.265 0.000 0.000) 1.265 5.441 ( 19.753 0.000 0.000) 19.753 5.450 ( 3.393 0.000 0.000) 3.393 5.460 ( -1.962 0.000 0.000) 1.962 6.453 ( -27.010 0.000 0.000) 27.010 7.147 ( -4.028 0.000 0.000) 4.028 7.160 ( -3.527 0.000 0.000) 3.527 7.259 ( -1.029 0.000 0.000) 1.029 7.389 ( -6.863 0.000 0.000) 6.863 7.859 ( 4.578 0.000 0.000) 4.578 8.034 ( -3.581 0.000 0.000) 3.581 8.993 ( 4.351 0.000 0.000) 4.351 9.004 ( 3.693 0.000 0.000) 3.693 9.094 ( 2.017 0.000 0.000) 2.017 9.199 ( -4.791 0.000 0.000) 4.791 9.324 ( -0.761 0.000 0.000) 0.761 9.328 ( 0.292 0.000 0.000) 0.292 13.118 ( -0.057 0.000 0.000) 0.057 13.145 ( -1.315 0.000 0.000) 1.315 13.499 ( 12.839 0.000 0.000) 12.839 13.710 ( 4.819 0.000 0.000) 4.819 14.051 ( -5.870 0.000 0.000) 5.870 14.102 ( -9.679 0.000 0.000) 9.679 ======================= Grid point 3 (4/50) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( -8.026 0.000 0.000) 8.026 0.763 ( 8.026 0.000 0.000) 8.026 0.783 ( -14.000 0.000 0.000) 14.000 0.783 ( 14.000 0.000 0.000) 14.000 1.523 ( -9.982 0.000 0.000) 9.982 1.523 ( 9.982 0.000 0.000) 9.982 1.673 ( -0.859 0.000 0.000) 0.859 1.673 ( 0.859 0.000 0.000) 0.859 2.002 ( -0.260 0.000 0.000) 0.260 2.002 ( 0.260 0.000 0.000) 0.260 2.007 ( -4.659 0.000 0.000) 4.659 2.007 ( 4.659 0.000 0.000) 4.659 2.212 ( -3.342 0.000 0.000) 3.342 2.212 ( 3.342 0.000 0.000) 3.342 2.616 ( -4.879 0.000 0.000) 4.879 2.616 ( 4.879 0.000 0.000) 4.879 2.680 ( -4.880 0.000 0.000) 4.880 2.680 ( 4.880 0.000 0.000) 4.880 3.048 ( -1.504 0.000 0.000) 1.504 3.048 ( 1.504 0.000 0.000) 1.504 3.305 ( -3.941 0.000 0.000) 3.941 3.305 ( 3.941 0.000 0.000) 3.941 3.520 ( -1.254 0.000 0.000) 1.254 3.520 ( 1.254 0.000 0.000) 1.254 3.741 ( -5.970 0.000 0.000) 5.970 3.741 ( 5.970 0.000 0.000) 5.970 3.742 ( -0.342 0.000 0.000) 0.342 3.742 ( 0.342 0.000 0.000) 0.342 4.173 ( -0.507 0.000 0.000) 0.507 4.173 ( 0.507 0.000 0.000) 0.507 4.598 ( -7.883 0.000 0.000) 7.883 4.598 ( 7.883 0.000 0.000) 7.883 4.782 ( -7.589 0.000 0.000) 7.589 4.782 ( 7.589 0.000 0.000) 7.589 4.929 ( -1.308 0.000 0.000) 1.308 4.929 ( 1.308 0.000 0.000) 1.308 5.420 ( -1.345 0.000 0.000) 1.345 5.420 ( 1.345 0.000 0.000) 1.345 5.459 ( -3.664 0.000 0.000) 3.664 5.459 ( 3.664 0.000 0.000) 3.664 5.907 ( -25.436 0.000 0.000) 25.436 5.907 ( 25.436 0.000 0.000) 25.436 7.109 ( -0.676 0.000 0.000) 0.676 7.109 ( 0.676 0.000 0.000) 0.676 7.279 ( -3.316 0.000 0.000) 3.316 7.279 ( 3.316 0.000 0.000) 3.316 7.952 ( -4.404 0.000 0.000) 4.404 7.952 ( 4.404 0.000 0.000) 4.404 9.075 ( -3.198 0.000 0.000) 3.198 9.075 ( 3.198 0.000 0.000) 3.198 9.095 ( -5.055 0.000 0.000) 5.055 9.095 ( 5.055 0.000 0.000) 5.055 9.325 ( -0.462 0.000 0.000) 0.462 9.325 ( 0.462 0.000 0.000) 0.462 13.124 ( -0.696 0.000 0.000) 0.696 13.124 ( 0.696 0.000 0.000) 0.696 13.735 ( -6.808 0.000 0.000) 6.808 13.735 ( 6.808 0.000 0.000) 6.808 13.958 ( -0.158 0.000 0.000) 0.158 13.958 ( 0.158 0.000 0.000) 0.158 ======================= Grid point 8 (5/50) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( 7.568 7.568 0.000) 10.702 0.303 ( 7.792 7.792 0.000) 11.019 0.874 ( 17.777 17.777 0.000) 25.141 0.916 ( 5.828 5.828 0.000) 8.241 1.323 ( -3.459 -3.459 0.000) 4.892 1.516 ( -6.506 -6.506 0.000) 9.201 1.726 ( -4.062 -4.062 0.000) 5.744 1.767 ( 4.868 4.868 0.000) 6.884 1.842 ( -2.871 -2.871 0.000) 4.061 2.003 ( -7.189 -7.189 0.000) 10.167 2.019 ( 1.254 1.254 0.000) 1.773 2.130 ( 5.142 5.142 0.000) 7.272 2.242 ( -1.155 -1.155 0.000) 1.634 2.243 ( 2.883 2.883 0.000) 4.077 2.479 ( 3.905 3.905 0.000) 5.522 2.600 ( 1.224 1.224 0.000) 1.730 2.773 ( -2.573 -2.573 0.000) 3.639 2.933 ( -3.897 -3.897 0.000) 5.512 3.062 ( 0.555 0.555 0.000) 0.784 3.125 ( -4.326 -4.326 0.000) 6.118 3.127 ( -6.313 -6.313 0.000) 8.928 3.457 ( 2.507 2.507 0.000) 3.546 3.486 ( -6.264 -6.264 0.000) 8.858 3.535 ( 1.666 1.666 0.000) 2.356 3.685 ( 8.047 8.047 0.000) 11.380 3.805 ( -1.544 -1.544 0.000) 2.183 3.813 ( -0.988 -0.988 0.000) 1.398 3.926 ( -2.812 -2.812 0.000) 3.977 4.139 ( 4.472 4.472 0.000) 6.325 4.169 ( 1.233 1.233 0.000) 1.743 4.351 ( 7.055 7.055 0.000) 9.977 4.352 ( 7.446 7.446 0.000) 10.530 4.743 ( 1.503 1.503 0.000) 2.126 4.824 ( -3.461 -3.461 0.000) 4.894 4.942 ( 1.454 1.454 0.000) 2.057 5.009 ( 2.657 2.657 0.000) 3.758 5.038 ( 4.021 4.021 0.000) 5.687 5.095 ( 5.711 5.711 0.000) 8.077 5.351 ( -0.459 -0.459 0.000) 0.649 5.466 ( 6.213 6.213 0.000) 8.786 5.480 ( -1.585 -1.585 0.000) 2.242 6.807 ( -15.926 -15.926 0.000) 22.523 7.116 ( -4.969 -4.969 0.000) 7.027 7.196 ( -3.824 -3.824 0.000) 5.409 7.322 ( -0.140 -0.140 0.000) 0.198 7.531 ( -2.811 -2.811 0.000) 3.975 7.793 ( 1.952 1.952 0.000) 2.761 8.018 ( -3.973 -3.973 0.000) 5.619 8.938 ( 0.421 0.421 0.000) 0.595 8.940 ( 2.431 2.431 0.000) 3.438 9.086 ( 5.642 5.642 0.000) 7.978 9.257 ( -2.490 -2.490 0.000) 3.521 9.319 ( 0.347 0.347 0.000) 0.490 9.331 ( -1.897 -1.897 0.000) 2.683 13.075 ( -2.239 -2.239 0.000) 3.166 13.131 ( -2.482 -2.482 0.000) 3.510 13.385 ( 9.230 9.230 0.000) 13.054 13.655 ( 2.894 2.894 0.000) 4.093 14.119 ( -3.240 -3.240 0.000) 4.582 14.275 ( -2.200 -2.200 0.000) 3.112 ======================= Grid point 9 (6/50) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 12.436 3.233 0.000) 12.849 0.529 ( 14.224 -0.397 0.000) 14.230 0.982 ( -1.928 9.905 0.000) 10.091 1.021 ( -6.353 0.921 0.000) 6.420 1.376 ( 9.197 9.937 0.000) 13.540 1.422 ( -1.377 -12.436 0.000) 12.512 1.657 ( -0.831 -4.796 0.000) 4.867 1.773 ( -2.344 -2.645 0.000) 3.534 1.851 ( 1.244 2.006 0.000) 2.360 1.870 ( -5.241 -9.781 0.000) 11.097 2.064 ( 2.946 1.933 0.000) 3.524 2.193 ( -2.529 2.243 0.000) 3.380 2.224 ( 3.761 7.200 0.000) 8.123 2.302 ( 0.998 4.220 0.000) 4.336 2.548 ( 4.200 5.051 0.000) 6.569 2.639 ( 1.900 0.111 0.000) 1.903 2.705 ( -3.296 0.391 0.000) 3.319 2.828 ( -6.400 -0.589 0.000) 6.427 3.008 ( -3.064 -2.848 0.000) 4.183 3.020 ( -3.733 -6.783 0.000) 7.742 3.133 ( 3.000 -5.523 0.000) 6.285 3.333 ( -6.711 -3.224 0.000) 7.445 3.549 ( 4.875 0.161 0.000) 4.878 3.569 ( 2.107 2.712 0.000) 3.434 3.748 ( -3.339 2.510 0.000) 4.178 3.772 ( -1.929 0.893 0.000) 2.126 3.809 ( 2.183 9.449 0.000) 9.698 3.854 ( -3.483 0.280 0.000) 3.494 4.201 ( 1.625 2.801 0.000) 3.239 4.209 ( 2.087 5.380 0.000) 5.770 4.476 ( 6.840 5.543 0.000) 8.804 4.583 ( 11.435 1.487 0.000) 11.531 4.701 ( -3.415 -1.014 0.000) 3.562 4.824 ( 0.540 -5.145 0.000) 5.173 4.949 ( 0.633 4.271 0.000) 4.317 5.015 ( -1.001 5.998 0.000) 6.081 5.225 ( 10.178 -8.310 0.000) 13.139 5.274 ( 9.009 -1.656 0.000) 9.160 5.364 ( 1.676 -2.701 0.000) 3.179 5.438 ( -2.394 -2.015 0.000) 3.129 5.639 ( 10.839 9.110 0.000) 14.159 6.380 ( -23.343 -7.360 0.000) 24.476 7.051 ( -1.820 -6.617 0.000) 6.863 7.104 ( -4.434 -3.346 0.000) 5.555 7.299 ( -1.320 1.265 0.000) 1.828 7.415 ( -6.888 0.826 0.000) 6.937 7.844 ( 2.863 -1.282 0.000) 3.137 7.958 ( -2.514 -6.077 0.000) 6.576 8.972 ( 2.723 -1.179 0.000) 2.967 9.003 ( 3.325 1.146 0.000) 3.517 9.172 ( 1.338 5.159 0.000) 5.329 9.187 ( -3.766 -1.644 0.000) 4.109 9.296 ( -0.494 -2.606 0.000) 2.652 9.325 ( 0.042 0.057 0.000) 0.071 13.050 ( -0.415 -4.731 0.000) 4.749 13.085 ( -1.954 -4.400 0.000) 4.815 13.613 ( 12.112 9.214 0.000) 15.219 13.734 ( 4.569 2.018 0.000) 4.995 14.031 ( -4.804 -1.735 0.000) 5.108 14.159 ( -8.380 3.378 0.000) 9.035 ======================= Grid point 10 (7/50) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -3.936 0.588 0.000) 3.979 0.759 ( 3.936 0.588 0.000) 3.979 0.847 ( -2.946 3.468 0.000) 4.551 0.847 ( 2.946 3.468 0.000) 4.551 1.447 ( -1.640 -4.470 0.000) 4.762 1.447 ( 1.640 -4.470 0.000) 4.762 1.726 ( -3.653 -0.152 0.000) 3.657 1.726 ( 3.653 -0.152 0.000) 3.657 1.824 ( -1.680 -5.128 0.000) 5.396 1.824 ( 1.680 -5.128 0.000) 5.396 2.132 ( -3.415 2.483 0.000) 4.223 2.132 ( 3.415 2.483 0.000) 4.223 2.285 ( -2.213 7.433 0.000) 7.756 2.285 ( 2.213 7.433 0.000) 7.756 2.652 ( -3.176 3.010 0.000) 4.376 2.652 ( 3.176 3.010 0.000) 4.376 2.688 ( -5.553 0.831 0.000) 5.615 2.688 ( 5.553 0.831 0.000) 5.615 2.979 ( -0.292 -5.997 0.000) 6.004 2.979 ( 0.292 -5.997 0.000) 6.004 3.214 ( -4.893 -4.697 0.000) 6.782 3.214 ( 4.893 -4.697 0.000) 6.782 3.616 ( -0.837 3.700 0.000) 3.793 3.616 ( 0.837 3.700 0.000) 3.793 3.710 ( -2.278 -2.303 0.000) 3.239 3.710 ( 2.278 -2.303 0.000) 3.239 3.822 ( -0.024 8.414 0.000) 8.414 3.822 ( 0.024 8.414 0.000) 8.414 4.224 ( -0.387 4.499 0.000) 4.515 4.224 ( 0.387 4.499 0.000) 4.515 4.609 ( -5.755 0.976 0.000) 5.837 4.609 ( 5.755 0.976 0.000) 5.837 4.770 ( -6.185 -1.663 0.000) 6.404 4.770 ( 6.185 -1.663 0.000) 6.404 4.981 ( -2.097 4.832 0.000) 5.267 4.981 ( 2.097 4.832 0.000) 5.267 5.365 ( -2.521 -5.922 0.000) 6.436 5.365 ( 2.521 -5.922 0.000) 6.436 5.399 ( -0.543 -3.959 0.000) 3.996 5.399 ( 0.543 -3.959 0.000) 3.996 5.934 ( -18.742 2.143 0.000) 18.864 5.934 ( 18.742 2.143 0.000) 18.864 7.042 ( -1.240 -4.399 0.000) 4.571 7.042 ( 1.240 -4.399 0.000) 4.571 7.307 ( -2.861 1.201 0.000) 3.103 7.307 ( 2.861 1.201 0.000) 3.103 7.903 ( -2.864 -4.199 0.000) 5.083 7.903 ( 2.864 -4.199 0.000) 5.083 9.031 ( -1.854 -1.430 0.000) 2.341 9.031 ( 1.854 -1.430 0.000) 2.341 9.149 ( -1.229 1.705 0.000) 2.102 9.149 ( 1.229 1.705 0.000) 2.102 9.314 ( -1.184 -0.565 0.000) 1.312 9.314 ( 1.184 -0.565 0.000) 1.312 13.055 ( -0.907 -5.178 0.000) 5.257 13.055 ( 0.907 -5.178 0.000) 5.257 13.798 ( -1.803 3.885 0.000) 4.283 13.798 ( 1.803 3.885 0.000) 4.283 13.989 ( -4.548 3.414 0.000) 5.687 13.989 ( 4.548 3.414 0.000) 5.687 ======================= Grid point 16 (8/50) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 7.187 7.187 0.000) 10.164 0.632 ( 7.828 7.828 0.000) 11.071 0.972 ( -5.159 -5.159 0.000) 7.297 1.122 ( -11.954 -11.954 0.000) 16.906 1.221 ( 7.746 7.746 0.000) 10.955 1.522 ( -4.847 -4.847 0.000) 6.855 1.644 ( 11.100 11.100 0.000) 15.697 1.655 ( -5.531 -5.531 0.000) 7.822 1.688 ( -7.287 -7.287 0.000) 10.305 1.913 ( 0.578 0.578 0.000) 0.817 2.106 ( 2.374 2.374 0.000) 3.358 2.195 ( -1.234 -1.234 0.000) 1.745 2.368 ( 6.098 6.098 0.000) 8.623 2.412 ( 5.036 5.036 0.000) 7.122 2.647 ( 1.218 1.218 0.000) 1.723 2.653 ( 4.378 4.378 0.000) 6.192 2.705 ( -0.537 -0.537 0.000) 0.759 2.800 ( -2.049 -2.049 0.000) 2.897 2.897 ( -4.334 -4.334 0.000) 6.129 2.928 ( -4.404 -4.404 0.000) 6.228 3.087 ( 0.870 0.870 0.000) 1.231 3.245 ( -5.064 -5.064 0.000) 7.162 3.576 ( 2.589 2.589 0.000) 3.662 3.591 ( 0.732 0.732 0.000) 1.035 3.712 ( -3.584 -3.584 0.000) 5.069 3.737 ( -3.691 -3.691 0.000) 5.219 3.932 ( 6.315 6.315 0.000) 8.931 4.048 ( 8.477 8.477 0.000) 11.988 4.270 ( 3.441 3.441 0.000) 4.867 4.306 ( 3.152 3.152 0.000) 4.458 4.607 ( 3.858 3.858 0.000) 5.456 4.617 ( 3.877 3.877 0.000) 5.483 4.650 ( -4.133 -4.133 0.000) 5.846 4.720 ( -1.940 -1.940 0.000) 2.744 5.024 ( 2.245 2.245 0.000) 3.175 5.135 ( 3.257 3.257 0.000) 4.606 5.172 ( 2.663 2.663 0.000) 3.767 5.226 ( -1.937 -1.937 0.000) 2.740 5.326 ( -0.793 -0.793 0.000) 1.122 5.388 ( -2.724 -2.724 0.000) 3.852 5.818 ( 8.254 8.254 0.000) 11.673 6.174 ( -11.169 -11.169 0.000) 15.796 6.965 ( -1.368 -1.368 0.000) 1.934 7.034 ( -3.191 -3.191 0.000) 4.513 7.299 ( -0.697 -0.697 0.000) 0.986 7.380 ( -3.995 -3.995 0.000) 5.649 7.818 ( -0.928 -0.928 0.000) 1.312 7.851 ( -3.526 -3.526 0.000) 4.987 8.976 ( 1.532 1.532 0.000) 2.167 9.040 ( 2.057 2.057 0.000) 2.909 9.132 ( -3.102 -3.102 0.000) 4.386 9.215 ( -3.541 -3.541 0.000) 5.008 9.274 ( 3.034 3.034 0.000) 4.291 9.331 ( 0.171 0.171 0.000) 0.242 12.976 ( -2.170 -2.170 0.000) 3.069 13.004 ( -3.196 -3.196 0.000) 4.519 13.785 ( 2.868 2.868 0.000) 4.056 13.804 ( 7.565 7.565 0.000) 10.698 13.998 ( -0.295 -0.295 0.000) 0.417 14.175 ( -2.225 -2.225 0.000) 3.147 ======================= Grid point 17 (9/50) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( -1.629 0.850 0.000) 1.837 0.782 ( 1.629 0.850 0.000) 1.837 0.857 ( -3.250 -1.883 0.000) 3.756 0.857 ( 3.250 -1.883 0.000) 3.756 1.402 ( -7.406 0.255 0.000) 7.410 1.402 ( 7.406 0.255 0.000) 7.410 1.591 ( -0.399 -7.497 0.000) 7.507 1.591 ( 0.399 -7.497 0.000) 7.507 1.847 ( -6.916 2.255 0.000) 7.274 1.847 ( 6.916 2.255 0.000) 7.274 2.157 ( -2.354 0.636 0.000) 2.438 2.157 ( 2.354 0.636 0.000) 2.438 2.452 ( -1.574 7.555 0.000) 7.718 2.452 ( 1.574 7.555 0.000) 7.718 2.683 ( -1.693 0.081 0.000) 1.695 2.683 ( 1.693 0.081 0.000) 1.695 2.740 ( -4.134 3.405 0.000) 5.356 2.740 ( 4.134 3.405 0.000) 5.356 2.860 ( -1.007 -4.593 0.000) 4.703 2.860 ( 1.007 -4.593 0.000) 4.703 3.145 ( -4.287 -2.270 0.000) 4.851 3.145 ( 4.287 -2.270 0.000) 4.851 3.629 ( -2.049 -1.370 0.000) 2.465 3.629 ( 2.049 -1.370 0.000) 2.465 3.655 ( -2.943 -2.334 0.000) 3.756 3.655 ( 2.943 -2.334 0.000) 3.756 4.065 ( -5.224 13.297 0.000) 14.287 4.065 ( 5.224 13.297 0.000) 14.287 4.323 ( -1.308 4.340 0.000) 4.533 4.323 ( 1.308 4.340 0.000) 4.533 4.619 ( -0.218 -1.054 0.000) 1.077 4.619 ( 0.218 -1.054 0.000) 1.077 4.702 ( -1.661 -4.428 0.000) 4.729 4.702 ( 1.661 -4.428 0.000) 4.729 5.083 ( -4.436 3.009 0.000) 5.360 5.083 ( 4.436 3.009 0.000) 5.360 5.232 ( -0.884 -3.892 0.000) 3.991 5.232 ( 0.884 -3.892 0.000) 3.991 5.335 ( -1.871 -2.425 0.000) 3.063 5.335 ( 1.871 -2.425 0.000) 3.063 5.977 ( -7.969 1.830 0.000) 8.177 5.977 ( 7.969 1.830 0.000) 8.177 6.979 ( -2.081 -1.501 0.000) 2.566 6.979 ( 2.081 -1.501 0.000) 2.566 7.304 ( -2.075 -1.282 0.000) 2.439 7.304 ( 2.075 -1.282 0.000) 2.439 7.813 ( -0.549 -3.762 0.000) 3.801 7.813 ( 0.549 -3.762 0.000) 3.801 9.027 ( -3.019 0.985 0.000) 3.176 9.027 ( 3.019 0.985 0.000) 3.176 9.135 ( -3.442 -2.591 0.000) 4.308 9.135 ( 3.442 -2.591 0.000) 4.308 9.321 ( -1.295 0.964 0.000) 1.614 9.321 ( 1.295 0.964 0.000) 1.614 12.962 ( -0.764 -3.350 0.000) 3.436 12.962 ( 0.764 -3.350 0.000) 3.436 13.843 ( -2.231 0.843 0.000) 2.385 13.843 ( 2.231 0.843 0.000) 2.385 14.079 ( -6.343 4.137 0.000) 7.573 14.079 ( 6.343 4.137 0.000) 7.573 ======================= Grid point 27 (10/50) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( -0.000 -0.000 0.000) 0.000 0.769 ( 0.000 0.000 0.000) 0.000 0.846 ( -0.000 -0.000 0.000) 0.000 0.846 ( 0.000 0.000 0.000) 0.000 1.420 ( 0.000 0.000 0.000) 0.000 1.420 ( 0.000 0.000 0.000) 0.000 1.499 ( -0.000 -0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.871 ( -0.000 -0.000 0.000) 0.000 1.871 ( 0.000 0.000 0.000) 0.000 2.163 ( 0.000 0.000 0.000) 0.000 2.163 ( 0.000 0.000 0.000) 0.000 2.542 ( -0.000 -0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.679 ( 0.000 0.000 0.000) 0.000 2.679 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 2.804 ( 0.000 0.000 0.000) 0.000 2.804 ( 0.000 0.000 0.000) 0.000 3.121 ( 0.000 0.000 0.000) 0.000 3.121 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 0.000 0.000) 0.000 4.373 ( 0.000 0.000 0.000) 0.000 4.373 ( 0.000 0.000 0.000) 0.000 4.555 ( -0.000 -0.000 0.000) 0.000 4.555 ( 0.000 0.000 0.000) 0.000 4.659 ( 0.000 0.000 0.000) 0.000 4.659 ( 0.000 0.000 0.000) 0.000 5.082 ( 0.000 0.000 0.000) 0.000 5.082 ( 0.000 0.000 0.000) 0.000 5.235 ( 0.000 0.000 0.000) 0.000 5.235 ( 0.000 0.000 0.000) 0.000 5.302 ( -0.000 -0.000 0.000) 0.000 5.302 ( 0.000 0.000 0.000) 0.000 5.998 ( 0.000 0.000 0.000) 0.000 5.998 ( 0.000 0.000 0.000) 0.000 6.969 ( 0.000 0.000 0.000) 0.000 6.969 ( 0.000 0.000 0.000) 0.000 7.282 ( 0.000 0.000 0.000) 0.000 7.282 ( 0.000 0.000 0.000) 0.000 7.773 ( 0.000 0.000 0.000) 0.000 7.773 ( 0.000 0.000 0.000) 0.000 9.057 ( -0.000 -0.000 0.000) 0.000 9.057 ( 0.000 0.000 0.000) 0.000 9.085 ( 0.000 0.000 0.000) 0.000 9.085 ( 0.000 0.000 0.000) 0.000 9.333 ( 0.000 0.000 0.000) 0.000 9.333 ( 0.000 0.000 0.000) 0.000 12.927 ( 0.000 0.000 0.000) 0.000 12.927 ( 0.000 0.000 0.000) 0.000 13.850 ( 0.000 0.000 0.000) 0.000 13.850 ( 0.000 0.000 0.000) 0.000 14.125 ( 0.000 0.000 0.000) 0.000 14.125 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (11/50) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.251 ( -0.000 0.000 12.668) 12.668 0.251 ( 0.000 0.000 12.668) 12.668 0.632 ( 0.000 0.000 31.381) 31.381 0.856 ( 0.000 0.000 5.537) 5.537 1.486 ( 0.000 0.000 4.110) 4.110 1.626 ( -0.000 0.000 -2.265) 2.265 1.626 ( 0.000 0.000 -2.265) 2.265 1.873 ( 0.000 0.000 -1.016) 1.016 1.896 ( 0.000 0.000 8.389) 8.389 1.985 ( 0.000 0.000 -2.693) 2.693 1.985 ( 0.000 0.000 -2.693) 2.693 2.071 ( 0.000 0.000 -8.560) 8.560 2.071 ( 0.000 0.000 -8.560) 8.560 2.287 ( -0.000 -0.000 -1.827) 1.827 2.287 ( 0.000 0.000 -1.827) 1.827 2.531 ( -0.000 0.000 -2.581) 2.581 2.745 ( 0.000 0.000 -6.589) 6.589 3.055 ( 0.000 0.000 0.199) 0.199 3.055 ( 0.000 0.000 0.199) 0.199 3.330 ( -0.000 0.000 1.171) 1.171 3.330 ( 0.000 0.000 1.171) 1.171 3.445 ( 0.000 0.000 -3.458) 3.458 3.453 ( 0.000 0.000 -5.698) 5.698 3.481 ( 0.000 0.000 7.157) 7.157 3.758 ( -0.000 0.000 -2.389) 2.389 3.924 ( -0.000 0.000 4.095) 4.095 3.971 ( 0.000 0.000 -2.367) 2.367 4.018 ( 0.000 0.000 -1.125) 1.125 4.080 ( 0.000 0.000 -1.314) 1.314 4.117 ( 0.000 0.000 -3.706) 3.706 4.117 ( -0.000 0.000 -3.706) 3.706 4.748 ( 0.000 0.000 7.859) 7.859 4.755 ( -0.000 0.000 8.015) 8.015 4.755 ( 0.000 0.000 8.015) 8.015 4.951 ( 0.000 0.000 6.477) 6.477 4.968 ( -0.000 -0.000 3.111) 3.111 5.018 ( 0.000 0.000 8.346) 8.346 5.018 ( 0.000 0.000 8.346) 8.346 5.138 ( -0.000 0.000 -13.473) 13.473 5.416 ( 0.000 0.000 4.611) 4.611 5.416 ( 0.000 0.000 4.611) 4.611 5.772 ( 0.000 0.000 16.799) 16.799 7.016 ( 0.000 0.000 -17.973) 17.973 7.207 ( 0.000 0.000 -4.195) 4.195 7.207 ( 0.000 -0.000 -4.195) 4.195 7.265 ( 0.000 0.000 -1.808) 1.808 7.785 ( -0.000 -0.000 12.959) 12.959 8.650 ( 0.000 0.000 -11.403) 11.403 8.936 ( 0.000 0.000 0.862) 0.862 8.936 ( -0.000 0.000 0.862) 0.862 9.340 ( -0.000 0.000 2.653) 2.653 9.340 ( -0.000 -0.000 2.653) 2.653 9.492 ( 0.000 0.000 31.181) 31.181 12.655 ( 0.000 0.000 4.211) 4.211 13.090 ( 0.000 0.000 -3.169) 3.169 13.090 ( -0.000 0.000 -3.169) 3.169 13.172 ( -0.000 0.000 -1.533) 1.533 13.172 ( -0.000 0.000 -1.533) 1.533 13.538 ( 0.000 0.000 -5.506) 5.506 14.125 ( -0.000 0.000 -6.729) 6.729 ======================= Grid point 50 (12/50) ======================= q-point: ( 0.17 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 10.475 0.000 8.277) 13.351 0.487 ( 10.649 0.000 12.186) 16.183 0.774 ( 14.929 0.000 20.631) 25.466 0.899 ( 3.024 0.000 5.699) 6.452 1.408 ( -6.302 0.000 4.103) 7.520 1.622 ( -0.174 0.000 -2.577) 2.583 1.642 ( 0.888 0.000 -0.860) 1.237 1.833 ( -4.183 0.000 3.030) 5.165 1.871 ( -0.168 0.000 0.407) 0.440 1.991 ( 0.008 0.000 -3.345) 3.345 2.033 ( 3.111 0.000 -1.591) 3.495 2.036 ( -3.170 0.000 -8.726) 9.284 2.082 ( 1.082 0.000 -5.297) 5.407 2.285 ( -0.297 0.000 -1.038) 1.079 2.335 ( 4.271 0.000 -2.610) 5.006 2.586 ( 3.819 0.000 -1.812) 4.227 2.722 ( -1.927 0.000 -5.762) 6.075 3.015 ( -4.804 0.000 0.596) 4.841 3.019 ( -2.578 0.000 -1.927) 3.219 3.249 ( -5.605 0.000 1.844) 5.900 3.297 ( -0.799 0.000 4.037) 4.115 3.467 ( 1.322 0.000 -3.570) 3.807 3.498 ( 2.740 0.000 -3.337) 4.317 3.507 ( 0.544 0.000 7.321) 7.342 3.738 ( -1.908 0.000 -3.243) 3.763 3.839 ( -4.958 0.000 1.157) 5.091 3.898 ( -15.053 0.000 14.551) 20.936 3.939 ( -3.299 0.000 -0.892) 3.417 4.070 ( 3.092 0.000 -0.662) 3.162 4.201 ( -5.625 0.000 7.178) 9.120 4.252 ( 9.646 0.000 0.401) 9.655 4.278 ( 13.560 0.000 -1.725) 13.669 4.778 ( 0.694 0.000 7.062) 7.096 4.933 ( 0.419 0.000 4.114) 4.135 4.958 ( 0.378 0.000 5.588) 5.601 4.988 ( 0.996 0.000 5.632) 5.719 5.085 ( 6.743 0.000 0.016) 6.743 5.180 ( 11.953 0.000 7.607) 14.168 5.208 ( 6.880 0.000 -4.358) 8.144 5.439 ( 2.204 0.000 4.752) 5.238 5.732 ( -3.746 0.000 15.523) 15.969 6.283 ( 44.659 0.000 -36.995) 57.991 6.845 ( -13.823 0.000 -12.389) 18.562 7.182 ( -2.428 0.000 -4.183) 4.837 7.221 ( -3.981 0.000 -1.940) 4.429 7.239 ( 1.315 0.000 -6.022) 6.164 7.675 ( -8.832 0.000 8.384) 12.178 8.466 ( -15.118 0.000 -8.749) 17.467 8.955 ( 1.852 0.000 0.940) 2.077 9.043 ( 7.512 0.000 2.932) 8.064 9.308 ( -3.113 0.000 2.442) 3.956 9.351 ( 0.800 0.000 3.121) 3.222 9.509 ( 1.626 0.000 31.273) 31.315 10.806 ( -70.379 0.000 84.884) 110.265 13.088 ( -0.125 0.000 -3.039) 3.041 13.158 ( -1.193 0.000 -1.605) 2.000 13.238 ( 7.632 0.000 -3.456) 8.378 13.568 ( 2.987 0.000 -5.727) 6.459 13.911 ( 12.961 0.000 -25.158) 28.300 14.086 ( -3.745 0.000 -6.786) 7.751 ======================= Grid point 51 (13/50) ======================= q-point: ( 0.33 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 11.144 0.000 5.385) 12.377 0.673 ( 9.642 0.000 13.552) 16.632 0.921 ( -1.872 0.000 5.419) 5.733 1.036 ( 2.096 0.000 7.102) 7.405 1.335 ( 5.018 0.000 5.551) 7.483 1.631 ( 1.170 0.000 -2.262) 2.546 1.640 ( -1.679 0.000 0.699) 1.819 1.741 ( -4.244 0.000 2.157) 4.761 1.901 ( 3.054 0.000 -2.057) 3.682 1.959 ( -2.679 0.000 -7.441) 7.909 1.978 ( -2.278 0.000 -4.567) 5.104 2.047 ( -1.764 0.000 -3.448) 3.873 2.140 ( 4.011 0.000 0.127) 4.013 2.267 ( -1.600 0.000 0.340) 1.635 2.456 ( 7.495 0.000 -1.759) 7.698 2.639 ( 0.907 0.000 0.633) 1.106 2.689 ( -0.786 0.000 -3.079) 3.177 2.865 ( -9.040 0.000 1.268) 9.128 2.990 ( 0.269 0.000 -3.154) 3.165 3.132 ( -5.543 0.000 1.072) 5.645 3.318 ( 2.387 0.000 6.306) 6.742 3.469 ( -4.001 0.000 9.718) 10.510 3.494 ( 1.188 0.000 -1.513) 1.923 3.530 ( 0.248 0.000 -0.876) 0.911 3.699 ( -1.028 0.000 -4.442) 4.559 3.722 ( -1.454 0.000 7.701) 7.837 3.762 ( -2.878 0.000 -0.620) 2.944 3.860 ( -4.551 0.000 -0.190) 4.555 4.131 ( 2.319 0.000 -1.462) 2.741 4.170 ( -0.170 0.000 0.059) 0.180 4.451 ( 9.346 0.000 2.290) 9.622 4.592 ( 15.554 0.000 2.671) 15.782 4.742 ( -4.115 0.000 2.946) 5.061 4.944 ( 0.419 0.000 4.017) 4.039 4.961 ( -0.264 0.000 5.236) 5.243 4.988 ( -1.449 0.000 7.714) 7.849 5.274 ( 10.364 0.000 -1.441) 10.464 5.382 ( 8.568 0.000 3.789) 9.368 5.495 ( 2.703 0.000 4.721) 5.440 5.502 ( 19.244 0.000 6.157) 20.205 5.626 ( -6.383 0.000 11.685) 13.314 6.417 ( -21.462 0.000 -3.819) 21.799 6.963 ( 17.005 0.000 -26.714) 31.667 7.114 ( -3.673 0.000 -3.608) 5.149 7.130 ( -4.149 0.000 -2.913) 5.070 7.247 ( -1.194 0.000 -7.914) 8.004 7.548 ( 0.719 0.000 -3.925) 3.990 8.113 ( -18.040 0.000 -7.427) 19.509 9.014 ( 3.917 0.000 1.147) 4.082 9.192 ( 6.700 0.000 5.527) 8.686 9.221 ( -5.123 0.000 1.957) 5.484 9.357 ( -0.690 0.000 3.801) 3.863 9.559 ( 3.394 0.000 33.300) 33.472 9.950 ( -22.442 0.000 62.456) 66.365 13.089 ( 0.239 0.000 -2.687) 2.698 13.129 ( -1.558 0.000 -1.839) 2.410 13.443 ( 11.573 0.000 -5.519) 12.822 13.650 ( 4.421 0.000 -6.218) 7.630 13.943 ( -4.914 0.000 -14.432) 15.246 13.982 ( -5.983 0.000 -6.980) 9.193 ======================= Grid point 52 (14/50) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -8.078 0.000 4.810) 9.402 0.815 ( 8.078 0.000 4.810) 9.402 0.890 ( -10.853 0.000 9.090) 14.157 0.890 ( 10.853 0.000 9.090) 14.157 1.538 ( -8.965 0.000 2.122) 9.212 1.538 ( 8.965 0.000 2.122) 9.212 1.670 ( -2.687 0.000 -0.237) 2.697 1.670 ( 2.687 0.000 -0.237) 2.697 1.937 ( -0.913 0.000 -5.755) 5.827 1.937 ( 0.913 0.000 -5.755) 5.827 1.982 ( -4.195 0.000 -2.588) 4.929 1.982 ( 4.195 0.000 -2.588) 4.929 2.217 ( -3.258 0.000 0.762) 3.346 2.217 ( 3.258 0.000 0.762) 3.346 2.614 ( -5.433 0.000 0.267) 5.439 2.614 ( 5.433 0.000 0.267) 5.439 2.701 ( -3.877 0.000 0.143) 3.879 2.701 ( 3.877 0.000 0.143) 3.879 3.034 ( -3.789 0.000 -1.352) 4.023 3.034 ( 3.789 0.000 -1.352) 4.023 3.383 ( -3.887 0.000 7.935) 8.836 3.383 ( 3.887 0.000 7.935) 8.836 3.517 ( -1.075 0.000 -0.373) 1.138 3.517 ( 1.075 0.000 -0.373) 1.138 3.712 ( -1.899 0.000 -2.877) 3.447 3.712 ( 1.899 0.000 -2.877) 3.447 3.765 ( -4.209 0.000 2.351) 4.821 3.765 ( 4.209 0.000 2.351) 4.821 4.162 ( -0.849 0.000 -1.223) 1.489 4.162 ( 0.849 0.000 -1.223) 1.489 4.623 ( -7.287 0.000 2.048) 7.569 4.623 ( 7.287 0.000 2.048) 7.569 4.859 ( -9.538 0.000 7.359) 12.047 4.859 ( 9.538 0.000 7.359) 12.047 4.964 ( -0.594 0.000 3.409) 3.460 4.964 ( 0.594 0.000 3.409) 3.460 5.463 ( -6.905 0.000 4.490) 8.237 5.463 ( 6.905 0.000 4.490) 8.237 5.515 ( -2.083 0.000 5.505) 5.886 5.515 ( 2.083 0.000 5.505) 5.886 5.944 ( -23.334 0.000 3.722) 23.629 5.944 ( 23.334 0.000 3.722) 23.629 7.075 ( -0.564 0.000 -3.423) 3.469 7.075 ( 0.564 0.000 -3.423) 3.469 7.161 ( -6.056 0.000 -11.252) 12.778 7.161 ( 6.056 0.000 -11.252) 12.778 7.759 ( -16.005 0.000 -11.892) 19.939 7.759 ( 16.005 0.000 -11.892) 19.939 9.111 ( -5.347 0.000 1.480) 5.548 9.111 ( 5.347 0.000 1.480) 5.548 9.307 ( -4.289 0.000 4.954) 6.552 9.307 ( 4.289 0.000 4.954) 6.552 9.666 ( -7.989 0.000 42.871) 43.609 9.666 ( 7.989 0.000 42.871) 43.609 13.101 ( -1.022 0.000 -2.234) 2.457 13.101 ( 1.022 0.000 -2.234) 2.457 13.658 ( -7.054 0.000 -7.599) 10.369 13.658 ( 7.054 0.000 -7.599) 10.369 13.875 ( -2.467 0.000 -8.114) 8.481 13.875 ( 2.467 0.000 -8.114) 8.481 ======================= Grid point 57 (15/50) ======================= q-point: ( 0.17 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 6.529 6.529 11.341) 14.624 0.584 ( 5.510 5.510 16.518) 18.264 0.933 ( 12.762 12.762 9.385) 20.343 0.976 ( 6.011 6.011 5.963) 10.384 1.362 ( -3.316 -3.316 3.916) 6.110 1.535 ( -4.924 -4.924 1.796) 7.191 1.693 ( 0.213 0.213 -4.510) 4.520 1.819 ( -1.418 -1.418 5.629) 5.975 1.819 ( -2.727 -2.727 -2.693) 4.704 1.947 ( -4.658 -4.658 -5.082) 8.319 2.001 ( 0.735 0.735 -2.187) 2.421 2.067 ( 2.054 2.054 -5.408) 6.139 2.163 ( 4.065 4.065 -6.176) 8.438 2.262 ( 0.736 0.736 1.778) 2.060 2.421 ( 4.727 4.727 -3.653) 7.618 2.605 ( 1.801 1.801 -1.177) 2.806 2.707 ( -1.235 -1.235 -4.551) 4.875 2.956 ( -4.362 -4.362 0.352) 6.179 3.001 ( -2.205 -2.205 -3.522) 4.705 3.217 ( -3.265 -3.265 6.443) 7.927 3.257 ( -2.004 -2.004 5.072) 5.809 3.417 ( -3.862 -3.862 -2.373) 5.955 3.502 ( 2.254 2.254 2.567) 4.093 3.633 ( 5.882 5.882 -2.862) 8.797 3.699 ( -3.058 -3.058 5.656) 7.120 3.830 ( -0.363 -0.363 2.166) 2.226 3.832 ( -4.975 -4.975 6.872) 9.834 3.914 ( -2.324 -2.324 -1.155) 3.484 4.112 ( 3.113 3.113 -2.217) 4.929 4.197 ( 0.211 0.211 3.703) 3.715 4.316 ( 7.532 7.532 -2.926) 11.047 4.394 ( 8.855 8.855 2.852) 12.844 4.819 ( 1.245 1.245 7.433) 7.638 4.905 ( -3.289 -3.289 4.961) 6.800 4.996 ( 2.049 2.049 5.663) 6.362 5.034 ( 3.400 3.400 1.515) 5.042 5.043 ( 2.595 2.595 2.833) 4.636 5.176 ( 5.593 5.593 6.633) 10.322 5.248 ( 3.097 3.097 -1.316) 4.574 5.517 ( 5.899 5.899 4.965) 9.708 5.690 ( -3.803 -3.803 14.403) 15.374 6.653 ( 24.099 24.099 -36.145) 49.679 6.706 ( -12.649 -12.649 -9.408) 20.211 7.141 ( -1.727 -1.727 -5.800) 6.293 7.173 ( -4.037 -4.037 -2.400) 6.193 7.266 ( 0.626 0.626 -5.116) 5.193 7.595 ( -6.786 -6.786 5.270) 10.948 8.310 ( -12.789 -12.789 -6.860) 19.344 9.006 ( 1.653 1.653 4.274) 4.872 9.069 ( 4.024 4.024 -0.672) 5.731 9.314 ( -0.829 -0.829 4.600) 4.747 9.337 ( -0.018 -0.018 1.643) 1.644 9.517 ( 0.835 0.835 31.906) 31.928 10.320 ( -31.541 -31.541 78.690) 90.453 13.057 ( -1.959 -1.959 -1.772) 3.288 13.109 ( -2.268 -2.268 -2.211) 3.896 13.341 ( 8.262 8.262 -4.372) 12.475 13.599 ( 2.731 2.731 -5.856) 7.015 14.023 ( 4.197 4.197 -20.932) 21.758 14.051 ( -3.289 -3.289 -6.854) 8.284 ======================= Grid point 58 (16/50) ======================= q-point: ( 0.33 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 11.287 1.891 8.799) 14.436 0.727 ( 8.900 3.333 14.787) 17.577 1.024 ( -3.838 7.018 4.493) 9.174 1.086 ( -1.492 4.533 6.244) 7.859 1.390 ( 7.458 5.537 2.298) 9.569 1.462 ( -0.633 -9.665 4.072) 10.507 1.651 ( -2.383 -5.273 -3.000) 6.518 1.730 ( -4.490 -1.908 -2.109) 5.315 1.825 ( -0.472 -5.896 0.095) 5.916 1.895 ( -0.482 -0.134 0.003) 0.500 2.017 ( 0.979 2.153 -4.554) 5.132 2.082 ( -0.652 0.986 -7.761) 7.851 2.231 ( 3.139 6.965 -1.790) 7.847 2.303 ( 1.493 3.166 1.359) 3.755 2.514 ( 5.366 5.005 -2.280) 7.684 2.646 ( 1.669 -0.185 -0.960) 1.935 2.684 ( -0.677 0.305 -1.429) 1.610 2.843 ( -7.022 -1.792 0.296) 7.253 2.966 ( -0.181 -2.298 -2.599) 3.474 3.119 ( -6.035 -0.779 5.230) 8.024 3.241 ( 0.594 -4.671 8.326) 9.565 3.337 ( -3.670 -7.855 2.166) 8.937 3.559 ( 2.988 2.605 1.940) 4.414 3.634 ( -0.664 4.054 3.105) 5.150 3.716 ( -0.804 0.692 0.072) 1.063 3.748 ( -1.388 1.292 -2.697) 3.297 3.826 ( -0.559 8.318 2.159) 8.612 3.855 ( -2.879 0.436 0.063) 2.913 4.169 ( 2.227 2.883 -2.786) 4.586 4.207 ( 0.377 3.578 -0.303) 3.610 4.501 ( 8.585 3.493 0.569) 9.286 4.598 ( 9.637 1.330 3.193) 10.239 4.770 ( -2.003 2.344 5.521) 6.324 4.919 ( 0.776 -5.560 8.398) 10.101 5.003 ( -0.080 4.989 5.440) 7.382 5.043 ( -0.765 6.064 2.905) 6.767 5.226 ( 10.558 -3.975 1.317) 11.358 5.344 ( 8.258 -3.562 5.583) 10.585 5.360 ( 7.345 -1.506 4.235) 8.611 5.586 ( -6.130 -3.542 11.103) 13.169 5.678 ( 10.163 8.179 4.014) 13.649 6.354 ( -19.772 -6.689 -2.628) 21.037 6.968 ( 4.035 -1.749 -10.906) 11.759 7.068 ( -4.906 -2.959 -3.930) 6.948 7.178 ( 3.153 6.391 -14.212) 15.899 7.281 ( 1.105 1.780 -8.305) 8.565 7.489 ( 1.281 -5.337 -5.070) 7.472 8.016 ( -15.123 -8.400 -7.582) 18.888 9.033 ( 2.043 1.167 3.102) 3.894 9.142 ( 0.801 -2.350 0.071) 2.484 9.284 ( 0.051 3.524 5.032) 6.144 9.351 ( 0.160 -0.438 2.997) 3.034 9.548 ( 2.344 -0.922 33.905) 33.998 9.838 ( -15.632 -9.030 57.223) 60.003 13.033 ( -0.413 -4.093 -1.647) 4.432 13.068 ( -1.802 -4.235 -1.720) 4.913 13.546 ( 10.984 8.412 -6.541) 15.304 13.674 ( 4.296 1.929 -6.264) 7.837 13.961 ( -5.021 -1.855 -7.117) 8.905 14.005 ( -5.056 3.925 -14.334) 15.698 ======================= Grid point 59 (17/50) ======================= q-point: (-0.50 0.17 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( -9.110 1.531 6.984) 11.581 0.837 ( 9.110 1.531 6.984) 11.581 0.949 ( -8.479 4.515 8.826) 13.045 0.949 ( 8.479 4.515 8.826) 13.045 1.489 ( -0.190 -3.166 3.922) 5.044 1.489 ( 0.190 -3.166 3.922) 5.044 1.647 ( -2.674 -4.132 -4.665) 6.781 1.647 ( 2.674 -4.132 -4.665) 6.781 1.853 ( -3.162 -2.040 0.578) 3.807 1.853 ( 3.162 -2.040 0.578) 3.807 2.052 ( -2.049 2.277 -6.488) 7.175 2.052 ( 2.049 2.277 -6.488) 7.175 2.290 ( -2.312 6.493 0.500) 6.910 2.290 ( 2.312 6.493 0.500) 6.910 2.645 ( -4.317 2.422 -0.918) 5.035 2.645 ( 4.317 2.422 -0.918) 5.035 2.695 ( -4.034 -0.100 0.089) 4.036 2.695 ( 4.034 -0.100 0.089) 4.036 3.008 ( -4.092 -2.330 1.169) 4.852 3.008 ( 4.092 -2.330 1.169) 4.852 3.274 ( -2.410 -6.282 6.554) 9.393 3.274 ( 2.410 -6.282 6.554) 9.393 3.615 ( -2.300 4.112 -0.027) 4.712 3.615 ( 2.300 4.112 -0.027) 4.712 3.715 ( -2.094 -1.110 0.222) 2.381 3.715 ( 2.094 -1.110 0.222) 2.381 3.820 ( -0.373 7.738 0.426) 7.759 3.820 ( 0.373 7.738 0.426) 7.759 4.202 ( -0.941 3.534 -2.199) 4.267 4.202 ( 0.941 3.534 -2.199) 4.267 4.635 ( -4.373 0.465 2.325) 4.974 4.635 ( 4.373 0.465 2.325) 4.974 4.855 ( -6.907 -0.758 7.596) 10.295 4.855 ( 6.907 -0.758 7.596) 10.295 5.019 ( -1.413 5.258 3.772) 6.624 5.019 ( 1.413 5.258 3.772) 6.624 5.408 ( -5.561 -4.960 4.758) 8.841 5.408 ( 5.561 -4.960 4.758) 8.841 5.471 ( -3.379 -3.289 6.966) 8.412 5.471 ( 3.379 -3.289 6.966) 8.412 5.958 ( -17.468 1.149 2.504) 17.684 5.958 ( 17.468 1.149 2.504) 17.684 6.997 ( -1.679 -4.167 -4.612) 6.438 6.997 ( 1.679 -4.167 -4.612) 6.438 7.228 ( -3.469 3.223 -7.650) 8.997 7.228 ( 3.469 3.223 -7.650) 8.997 7.708 ( -14.766 -4.505 -12.967) 20.161 7.708 ( 14.766 -4.505 -12.967) 20.161 9.095 ( -3.679 -1.332 1.590) 4.223 9.095 ( 3.679 -1.332 1.590) 4.223 9.326 ( -2.498 1.587 4.122) 5.074 9.326 ( 2.498 1.587 4.122) 5.074 9.628 ( -6.159 -3.316 41.671) 42.254 9.628 ( 6.159 -3.316 41.671) 42.254 13.038 ( -0.925 -4.724 -1.609) 5.075 13.038 ( 0.925 -4.724 -1.609) 5.075 13.724 ( -2.991 4.309 -7.488) 9.143 13.724 ( 2.991 4.309 -7.488) 9.143 13.895 ( -1.601 2.329 -9.133) 9.560 13.895 ( 1.601 2.329 -9.133) 9.560 ======================= Grid point 65 (18/50) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 6.796 6.796 10.043) 13.901 0.817 ( 6.097 6.097 14.993) 17.296 1.032 ( -4.184 -4.184 5.667) 8.193 1.218 ( -9.018 -9.018 9.040) 15.632 1.286 ( 7.786 7.786 6.052) 12.565 1.511 ( 1.298 1.298 -6.393) 6.651 1.524 ( -4.759 -4.759 -3.696) 7.678 1.673 ( -5.903 -5.903 3.432) 9.026 1.729 ( 2.465 2.465 1.298) 3.720 1.917 ( -0.334 -0.334 -0.533) 0.712 2.049 ( 1.364 1.364 -4.878) 5.245 2.090 ( -0.114 -0.114 -8.936) 8.937 2.374 ( 5.944 5.944 -2.558) 8.787 2.385 ( 4.693 4.693 1.935) 6.912 2.627 ( 5.080 5.080 -1.631) 7.367 2.632 ( 0.134 0.134 -3.229) 3.234 2.693 ( -0.239 -0.239 -0.520) 0.620 2.806 ( -2.149 -2.149 0.742) 3.128 2.915 ( -1.585 -1.585 0.791) 2.377 3.096 ( -6.888 -6.888 11.216) 14.855 3.136 ( -0.479 -0.479 5.270) 5.313 3.223 ( -2.799 -2.799 -0.792) 4.037 3.605 ( 2.143 2.143 2.592) 3.987 3.650 ( 0.004 0.004 5.148) 5.148 3.712 ( -2.421 -2.421 0.590) 3.475 3.722 ( -2.159 -2.159 -1.323) 3.327 3.923 ( 6.052 6.052 -0.856) 8.601 4.043 ( 8.125 8.125 0.233) 11.493 4.228 ( 2.959 2.959 -3.887) 5.711 4.279 ( 2.262 2.262 -2.497) 4.058 4.528 ( 0.541 0.541 -3.518) 3.600 4.652 ( 0.617 0.617 4.198) 4.287 4.813 ( 0.176 0.176 9.890) 9.893 4.820 ( 0.644 0.644 8.752) 8.800 5.092 ( 2.233 2.233 6.167) 6.929 5.167 ( 1.646 1.646 1.267) 2.650 5.199 ( 4.377 4.377 6.674) 9.102 5.335 ( 1.254 1.254 9.084) 9.256 5.350 ( 1.505 1.505 4.351) 4.843 5.498 ( -4.673 -4.673 9.368) 11.465 5.838 ( 7.352 7.352 2.053) 10.598 6.165 ( -10.275 -10.275 -0.853) 14.555 6.930 ( -0.878 -0.878 -3.641) 3.847 7.001 ( -3.357 -3.357 -3.415) 5.848 7.251 ( -0.808 -0.808 -4.785) 4.919 7.351 ( -4.890 -4.890 -2.859) 7.483 7.406 ( 8.482 8.482 -22.818) 25.779 7.818 ( -10.128 -10.128 -9.868) 17.393 9.045 ( 0.340 0.340 3.417) 3.451 9.104 ( -1.794 -1.794 -1.561) 2.979 9.340 ( 1.638 1.638 5.267) 5.754 9.351 ( 0.760 0.760 2.396) 2.627 9.533 ( -0.141 -0.141 35.275) 35.276 9.659 ( -7.308 -7.308 47.279) 48.395 12.966 ( -2.014 -2.014 -0.916) 2.992 12.992 ( -2.938 -2.938 -1.147) 4.311 13.721 ( 3.299 3.299 -6.741) 8.198 13.725 ( 6.978 6.978 -7.705) 12.520 13.919 ( -1.376 -1.376 -7.852) 8.090 14.038 ( -1.155 -1.155 -13.061) 13.162 ======================= Grid point 66 (19/50) ======================= q-point: (-0.50 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -7.920 1.080 8.377) 11.578 0.869 ( 7.920 1.080 8.377) 11.578 1.002 ( -8.845 0.549 12.345) 15.197 1.002 ( 8.845 0.549 12.345) 15.197 1.450 ( -4.262 -1.204 0.642) 4.475 1.450 ( 4.262 -1.204 0.642) 4.475 1.532 ( -4.963 -4.587 -0.622) 6.787 1.532 ( 4.963 -4.587 -0.622) 6.787 1.851 ( -5.771 0.494 -0.748) 5.840 1.851 ( 5.771 0.494 -0.748) 5.840 2.077 ( -1.135 0.599 -6.647) 6.770 2.077 ( 1.135 0.599 -6.647) 6.770 2.443 ( -0.751 7.506 -0.033) 7.543 2.443 ( 0.751 7.506 -0.033) 7.543 2.660 ( -2.418 -0.662 -3.123) 4.005 2.660 ( 2.418 -0.662 -3.123) 4.005 2.734 ( -4.529 3.127 0.707) 5.549 2.734 ( 4.529 3.127 0.707) 5.549 2.945 ( -4.968 -3.743 4.804) 7.859 2.945 ( 4.968 -3.743 4.804) 7.859 3.174 ( -2.423 -3.167 3.821) 5.523 3.174 ( 2.423 -3.167 3.821) 5.523 3.651 ( -2.295 0.323 1.701) 2.875 3.651 ( 2.295 0.323 1.701) 2.875 3.676 ( -1.745 -2.041 2.545) 3.700 3.676 ( 1.745 -2.041 2.545) 3.700 4.055 ( -5.306 13.256 -0.802) 14.301 4.055 ( 5.306 13.256 -0.802) 14.301 4.283 ( -1.669 3.731 -3.751) 5.548 4.283 ( 1.669 3.731 -3.751) 5.548 4.592 ( -4.728 -5.520 -0.326) 7.275 4.592 ( 4.728 -5.520 -0.326) 7.275 4.838 ( -0.403 -0.647 10.194) 10.222 4.838 ( 0.403 -0.647 10.194) 10.222 5.129 ( -2.369 3.370 4.448) 6.062 5.129 ( 2.369 3.370 4.448) 6.062 5.319 ( -3.892 -1.389 8.079) 9.074 5.319 ( 3.892 -1.389 8.079) 9.074 5.412 ( -3.375 -2.408 8.197) 9.186 5.412 ( 3.375 -2.408 8.197) 9.186 5.982 ( -7.411 1.057 0.545) 7.506 5.982 ( 7.411 1.057 0.545) 7.506 6.943 ( -2.025 -1.106 -3.651) 4.319 6.943 ( 2.025 -1.106 -3.651) 4.319 7.255 ( -2.511 -0.676 -5.014) 5.648 7.255 ( 2.511 -0.676 -5.014) 5.648 7.612 ( -10.127 -3.750 -15.096) 18.561 7.612 ( 10.127 -3.750 -15.096) 18.561 9.065 ( -1.690 -1.399 0.447) 2.239 9.065 ( 1.690 -1.399 0.447) 2.239 9.360 ( -0.428 1.485 3.878) 4.174 9.360 ( 0.428 1.485 3.878) 4.174 9.556 ( -2.795 -3.064 39.469) 39.686 9.556 ( 2.795 -3.064 39.469) 39.686 12.953 ( -0.702 -3.086 -0.822) 3.270 12.953 ( 0.702 -3.086 -0.822) 3.270 13.776 ( -1.907 0.940 -6.891) 7.211 13.776 ( 1.907 0.940 -6.891) 7.211 13.966 ( -5.006 3.637 -10.954) 12.581 13.966 ( 5.006 3.637 -10.954) 12.581 ======================= Grid point 76 (20/50) ======================= q-point: (-0.50 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( -0.000 -0.000 9.631) 9.631 0.872 ( 0.000 0.000 9.631) 9.631 1.009 ( -0.000 -0.000 14.444) 14.444 1.009 ( 0.000 0.000 14.444) 14.444 1.416 ( 0.000 0.000 -7.936) 7.936 1.416 ( 0.000 0.000 -7.936) 7.936 1.505 ( -0.000 -0.000 8.331) 8.331 1.505 ( 0.000 0.000 8.331) 8.331 1.856 ( 0.000 0.000 -2.161) 2.161 1.856 ( 0.000 0.000 -2.161) 2.161 2.083 ( 0.000 0.000 -6.771) 6.771 2.083 ( 0.000 0.000 -6.771) 6.771 2.543 ( 0.000 0.000 1.501) 1.501 2.543 ( 0.000 0.000 1.501) 1.501 2.642 ( 0.000 0.000 -3.710) 3.710 2.642 ( 0.000 0.000 -3.710) 3.710 2.781 ( 0.000 0.000 -0.662) 0.662 2.781 ( 0.000 0.000 -0.662) 0.662 2.884 ( 0.000 0.000 5.162) 5.162 2.884 ( 0.000 0.000 5.162) 5.162 3.144 ( 0.000 0.000 2.843) 2.843 3.144 ( 0.000 0.000 2.843) 2.843 3.651 ( 0.000 0.000 1.724) 1.724 3.651 ( 0.000 0.000 1.724) 1.724 3.653 ( 0.000 0.000 4.652) 4.652 3.653 ( 0.000 0.000 4.652) 4.652 4.254 ( 0.000 0.000 0.019) 0.019 4.254 ( 0.000 0.000 0.019) 0.019 4.328 ( 0.000 0.000 -4.389) 4.389 4.328 ( 0.000 0.000 -4.389) 4.389 4.473 ( -0.000 -0.000 -3.700) 3.700 4.473 ( 0.000 0.000 -3.700) 3.700 4.828 ( -0.000 -0.000 12.253) 12.253 4.828 ( 0.000 0.000 12.253) 12.253 5.145 ( 0.000 0.000 5.456) 5.456 5.145 ( 0.000 0.000 5.456) 5.456 5.359 ( -0.000 -0.000 5.619) 5.619 5.359 ( 0.000 0.000 5.619) 5.619 5.360 ( -0.000 -0.000 12.751) 12.751 5.360 ( 0.000 0.000 12.751) 12.751 5.994 ( 0.000 0.000 -0.344) 0.344 5.994 ( 0.000 0.000 -0.344) 0.344 6.937 ( 0.000 0.000 -3.293) 3.293 6.937 ( 0.000 0.000 -3.293) 3.293 7.234 ( 0.000 0.000 -4.801) 4.801 7.234 ( 0.000 0.000 -4.801) 4.801 7.575 ( 0.000 0.000 -15.499) 15.499 7.575 ( 0.000 0.000 -15.499) 15.499 9.049 ( 0.000 0.000 -0.545) 0.545 9.049 ( 0.000 0.000 -0.545) 0.545 9.377 ( 0.000 0.000 4.018) 4.018 9.377 ( 0.000 0.000 4.018) 4.018 9.522 ( 0.000 0.000 38.623) 38.623 9.522 ( 0.000 0.000 38.623) 38.623 12.921 ( 0.000 0.000 -0.550) 0.550 12.921 ( 0.000 0.000 -0.550) 0.550 13.783 ( 0.000 0.000 -6.852) 6.852 13.783 ( 0.000 0.000 -6.852) 6.852 14.007 ( 0.000 0.000 -11.436) 11.436 14.007 ( 0.000 0.000 -11.436) 11.436 ======================= Grid point 98 (21/50) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 0.000 0.000 11.983) 11.983 0.491 ( 0.000 0.000 11.983) 11.983 1.006 ( 0.000 0.000 9.495) 9.495 1.191 ( 0.000 0.000 24.561) 24.561 1.566 ( -0.000 0.000 -3.870) 3.870 1.566 ( 0.000 0.000 -3.870) 3.870 1.607 ( 0.000 -0.000 9.288) 9.288 1.838 ( 0.000 0.000 -2.649) 2.649 1.853 ( 0.000 0.000 -12.279) 12.279 1.853 ( 0.000 0.000 -12.279) 12.279 1.898 ( -0.000 -0.000 -6.468) 6.468 1.898 ( 0.000 0.000 -6.468) 6.468 2.116 ( 0.000 0.000 13.520) 13.520 2.263 ( -0.000 -0.000 -0.539) 0.539 2.263 ( 0.000 0.000 -0.539) 0.539 2.372 ( 0.000 0.000 -12.314) 12.314 2.699 ( 0.000 0.000 0.730) 0.730 3.049 ( -0.000 -0.000 -0.402) 0.402 3.049 ( 0.000 0.000 -0.402) 0.402 3.302 ( 0.000 0.000 -9.298) 9.298 3.370 ( 0.000 0.000 -3.755) 3.755 3.379 ( 0.000 0.000 3.405) 3.405 3.379 ( 0.000 0.000 3.405) 3.405 3.611 ( -0.000 0.000 5.352) 5.352 3.686 ( 0.000 0.000 -5.074) 5.074 3.917 ( 0.000 0.000 -2.591) 2.591 3.973 ( -0.000 0.000 -3.543) 3.543 4.026 ( -0.000 0.000 6.095) 6.095 4.027 ( 0.000 0.000 -5.238) 5.238 4.027 ( -0.000 0.000 -5.238) 5.238 4.053 ( 0.000 0.000 -1.356) 1.356 4.890 ( 0.000 0.000 -11.858) 11.858 4.892 ( 0.000 0.000 6.025) 6.025 4.892 ( 0.000 0.000 6.025) 6.025 4.931 ( 0.000 0.000 9.507) 9.507 5.043 ( 0.000 0.000 4.175) 4.175 5.136 ( 0.000 0.000 12.447) 12.447 5.295 ( 0.000 0.000 18.791) 18.791 5.295 ( 0.000 0.000 18.791) 18.791 5.520 ( -0.000 0.000 5.445) 5.445 5.520 ( 0.000 0.000 5.445) 5.445 6.106 ( 0.000 0.000 17.146) 17.146 6.661 ( -0.000 -0.000 -17.792) 17.792 7.082 ( 0.000 0.000 -8.671) 8.671 7.082 ( 0.000 0.000 -8.671) 8.671 7.209 ( -0.000 -0.000 -4.028) 4.028 8.010 ( 0.000 0.000 9.771) 9.771 8.480 ( 0.000 0.000 -6.481) 6.481 8.980 ( 0.000 0.000 3.762) 3.762 8.980 ( -0.000 -0.000 3.762) 3.762 9.391 ( 0.000 0.000 2.138) 2.138 9.391 ( -0.000 -0.000 2.138) 2.138 10.193 ( 0.000 -0.000 39.827) 39.827 12.775 ( -0.000 -0.000 8.026) 8.026 13.021 ( 0.000 0.000 -3.532) 3.532 13.021 ( 0.000 0.000 -3.532) 3.532 13.120 ( 0.000 0.000 -3.595) 3.595 13.120 ( 0.000 0.000 -3.595) 3.595 13.364 ( 0.000 0.000 -12.773) 12.773 13.943 ( 0.000 -0.000 -11.437) 11.437 ======================= Grid point 99 (22/50) ======================= q-point: ( 0.17 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 6.758 0.000 9.953) 12.030 0.677 ( 12.281 0.000 9.009) 15.231 1.050 ( 2.822 0.000 9.312) 9.730 1.219 ( 2.558 0.000 20.217) 20.379 1.505 ( -4.169 0.000 4.564) 6.182 1.558 ( -0.284 0.000 -4.042) 4.052 1.644 ( 2.530 0.000 3.421) 4.255 1.762 ( -2.452 0.000 -6.998) 7.415 1.830 ( -1.923 0.000 -10.334) 10.512 1.872 ( -1.497 0.000 -5.711) 5.904 1.903 ( 0.024 0.000 -6.462) 6.462 1.983 ( 6.443 0.000 -4.462) 7.837 2.081 ( -2.386 0.000 7.770) 8.128 2.292 ( 1.830 0.000 2.718) 3.277 2.300 ( 3.831 0.000 -1.548) 4.132 2.437 ( 4.930 0.000 -11.395) 12.416 2.695 ( -0.249 0.000 1.360) 1.383 2.985 ( -4.349 0.000 -1.380) 4.563 3.012 ( -3.822 0.000 0.007) 3.822 3.238 ( -4.909 0.000 -4.227) 6.478 3.383 ( 1.345 0.000 4.931) 5.111 3.394 ( 2.275 0.000 -3.397) 4.088 3.445 ( 4.094 0.000 -1.046) 4.226 3.628 ( 1.116 0.000 4.838) 4.965 3.661 ( -2.346 0.000 -4.599) 5.163 3.859 ( -6.685 0.000 0.600) 6.712 3.899 ( -1.686 0.000 -1.614) 2.334 3.991 ( 0.010 0.000 -1.603) 1.603 4.050 ( 0.444 0.000 -1.485) 1.550 4.195 ( 12.263 0.000 -5.057) 13.265 4.250 ( 11.488 0.000 -0.101) 11.489 4.534 ( -15.270 0.000 20.422) 25.499 4.852 ( -2.101 0.000 -4.100) 4.607 5.002 ( 1.092 0.000 3.527) 3.692 5.032 ( 11.087 0.000 2.491) 11.364 5.066 ( 0.096 0.000 5.862) 5.863 5.153 ( 5.869 0.000 8.886) 10.649 5.357 ( 5.988 0.000 14.940) 16.095 5.414 ( 7.711 0.000 15.584) 17.387 5.549 ( 2.723 0.000 5.960) 6.553 5.935 ( 28.839 0.000 -6.175) 29.493 6.045 ( -5.764 0.000 16.227) 17.220 6.573 ( -6.924 0.000 -14.473) 16.044 7.060 ( -2.115 0.000 -8.348) 8.612 7.099 ( 0.851 0.000 -8.474) 8.516 7.161 ( -4.424 0.000 -4.238) 6.127 7.832 ( -15.401 0.000 7.236) 17.017 8.313 ( -13.967 0.000 -6.310) 15.327 8.997 ( 1.700 0.000 3.469) 3.863 9.104 ( 8.977 0.000 3.949) 9.807 9.355 ( -3.400 0.000 2.054) 3.972 9.410 ( 1.480 0.000 2.539) 2.939 10.223 ( 3.159 0.000 40.702) 40.824 11.921 ( -47.816 0.000 37.965) 61.055 13.021 ( 0.049 0.000 -3.492) 3.493 13.107 ( -1.234 0.000 -3.545) 3.754 13.151 ( 5.880 0.000 -5.041) 7.745 13.390 ( 2.788 0.000 -12.829) 13.129 13.498 ( 14.094 0.000 -16.724) 21.871 13.900 ( -4.063 0.000 -11.801) 12.481 ======================= Grid point 100 (23/50) ======================= q-point: ( 0.33 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 9.298 0.000 6.949) 11.608 0.887 ( 8.641 0.000 8.243) 11.942 1.051 ( -3.483 0.000 7.054) 7.867 1.211 ( -5.300 0.000 7.726) 9.369 1.503 ( 5.181 0.000 11.052) 12.206 1.582 ( 2.827 0.000 -2.598) 3.840 1.678 ( 0.077 0.000 4.017) 4.017 1.723 ( -2.516 0.000 -4.744) 5.370 1.799 ( -0.538 0.000 -7.358) 7.378 1.857 ( 1.379 0.000 -2.807) 3.128 1.877 ( -2.546 0.000 -5.587) 6.139 2.008 ( -3.216 0.000 0.843) 3.325 2.133 ( 6.331 0.000 -0.697) 6.369 2.306 ( -0.899 0.000 4.213) 4.308 2.419 ( 7.419 0.000 -2.884) 7.960 2.530 ( 3.592 0.000 -9.715) 10.358 2.696 ( 0.491 0.000 2.451) 2.499 2.890 ( -7.738 0.000 2.380) 8.096 2.935 ( 0.310 0.000 -2.358) 2.378 3.122 ( -6.280 0.000 -2.331) 6.699 3.442 ( 2.467 0.000 -3.267) 4.094 3.453 ( 5.126 0.000 7.532) 9.111 3.525 ( 2.901 0.000 -0.170) 2.906 3.604 ( -2.148 0.000 -4.853) 5.307 3.638 ( -0.753 0.000 6.104) 6.150 3.743 ( -4.984 0.000 -1.078) 5.099 3.851 ( -2.609 0.000 0.836) 2.740 3.910 ( -6.306 0.000 7.075) 9.478 4.085 ( 2.113 0.000 -3.166) 3.806 4.189 ( -5.075 0.000 2.248) 5.551 4.473 ( 10.038 0.000 0.176) 10.040 4.676 ( 19.306 0.000 6.659) 20.422 4.784 ( -4.783 0.000 -0.097) 4.784 5.020 ( 0.789 0.000 3.694) 3.778 5.055 ( -0.729 0.000 5.423) 5.472 5.225 ( -1.998 0.000 13.481) 13.629 5.309 ( 14.763 0.000 5.369) 15.709 5.518 ( 8.626 0.000 9.709) 12.987 5.613 ( 2.613 0.000 6.912) 7.390 5.668 ( 17.166 0.000 10.276) 20.007 5.880 ( -10.096 0.000 13.905) 17.184 6.297 ( -4.152 0.000 -8.327) 9.304 6.583 ( 16.636 0.000 -11.799) 20.395 7.004 ( -2.845 0.000 -7.543) 8.062 7.052 ( -5.422 0.000 -5.109) 7.450 7.091 ( -2.711 0.000 -7.910) 8.362 7.515 ( -10.677 0.000 -0.701) 10.700 7.963 ( -19.357 0.000 -6.669) 20.474 9.052 ( 3.758 0.000 2.785) 4.678 9.262 ( -5.422 0.000 1.961) 5.766 9.275 ( 7.160 0.000 4.230) 8.317 9.429 ( -0.223 0.000 3.327) 3.334 10.338 ( 8.594 0.000 43.736) 44.572 11.094 ( -31.868 0.000 51.265) 60.363 13.026 ( 0.504 0.000 -3.414) 3.451 13.075 ( -1.690 0.000 -3.443) 3.836 13.305 ( 8.534 0.000 -7.984) 11.686 13.465 ( 3.905 0.000 -12.793) 13.376 13.622 ( 0.471 0.000 -16.919) 16.926 13.789 ( -6.496 0.000 -12.652) 14.222 ======================= Grid point 101 (24/50) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( -8.287 0.000 5.622) 10.014 0.923 ( 8.287 0.000 5.622) 10.014 1.058 ( -8.358 0.000 6.911) 10.846 1.058 ( 8.358 0.000 6.911) 10.846 1.627 ( -5.062 0.000 6.903) 8.560 1.627 ( 5.062 0.000 6.903) 8.560 1.654 ( -3.761 0.000 -2.095) 4.306 1.654 ( 3.761 0.000 -2.095) 4.306 1.819 ( -2.406 0.000 -5.406) 5.917 1.819 ( 2.406 0.000 -5.406) 5.917 1.927 ( -4.419 0.000 -1.920) 4.818 1.927 ( 4.419 0.000 -1.920) 4.818 2.249 ( -4.545 0.000 2.498) 5.187 2.249 ( 4.545 0.000 2.498) 5.187 2.549 ( -3.067 0.000 -7.366) 7.979 2.549 ( 3.067 0.000 -7.366) 7.979 2.739 ( -5.145 0.000 4.669) 6.948 2.739 ( 5.145 0.000 4.669) 6.948 2.998 ( -5.242 0.000 -2.290) 5.720 2.998 ( 5.242 0.000 -2.290) 5.720 3.500 ( -3.191 0.000 -1.555) 3.550 3.500 ( 3.191 0.000 -1.555) 3.550 3.570 ( -5.570 0.000 9.498) 11.011 3.570 ( 5.570 0.000 9.498) 11.011 3.647 ( -4.416 0.000 -3.220) 5.465 3.647 ( 4.416 0.000 -3.220) 5.465 3.827 ( -1.254 0.000 3.853) 4.052 3.827 ( 1.254 0.000 3.853) 4.052 4.126 ( -2.058 0.000 -2.299) 3.086 4.126 ( 2.058 0.000 -2.299) 3.086 4.655 ( -7.720 0.000 0.875) 7.769 4.655 ( 7.720 0.000 0.875) 7.769 5.022 ( -5.803 0.000 7.110) 9.178 5.022 ( 5.803 0.000 7.110) 9.178 5.059 ( -8.214 0.000 7.285) 10.979 5.059 ( 8.214 0.000 7.285) 10.979 5.580 ( -8.928 0.000 6.711) 11.168 5.580 ( 8.928 0.000 6.711) 11.168 5.673 ( -7.557 0.000 10.755) 13.145 5.673 ( 7.557 0.000 10.755) 13.145 6.045 ( -17.373 0.000 6.178) 18.439 6.045 ( 17.373 0.000 6.178) 18.439 6.916 ( -13.347 0.000 -12.052) 17.983 6.916 ( 13.347 0.000 -12.052) 17.983 6.978 ( -1.088 0.000 -6.454) 6.545 6.978 ( 1.088 0.000 -6.454) 6.545 7.583 ( -15.194 0.000 -6.810) 16.650 7.583 ( 15.194 0.000 -6.810) 16.650 9.148 ( -5.403 0.000 2.173) 5.824 9.148 ( 5.403 0.000 2.173) 5.824 9.388 ( -3.839 0.000 3.990) 5.537 9.388 ( 3.839 0.000 3.990) 5.537 10.599 ( -17.604 0.000 48.643) 51.730 10.599 ( 17.604 0.000 48.643) 51.730 13.044 ( -1.258 0.000 -3.384) 3.610 13.044 ( 1.258 0.000 -3.384) 3.610 13.463 ( -5.576 0.000 -11.597) 12.868 13.463 ( 5.576 0.000 -11.597) 12.868 13.658 ( -5.280 0.000 -13.912) 14.880 13.658 ( 5.280 0.000 -13.912) 14.880 ======================= Grid point 106 (25/50) ======================= q-point: ( 0.17 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 6.487 6.487 12.382) 15.410 0.776 ( 8.034 8.034 5.710) 12.716 1.132 ( 6.073 6.073 9.351) 12.697 1.233 ( 0.939 0.939 15.455) 15.512 1.467 ( -1.418 -1.418 6.858) 7.145 1.561 ( -2.608 -2.608 -8.431) 9.202 1.608 ( -1.464 -1.464 7.033) 7.331 1.723 ( -2.637 -2.637 -6.999) 7.931 1.826 ( 1.362 1.362 -5.362) 5.697 1.869 ( -1.327 -1.327 -6.009) 6.295 1.923 ( 1.194 1.194 -5.813) 6.054 2.045 ( -2.902 -2.902 6.902) 8.031 2.056 ( 5.834 5.834 -4.470) 9.384 2.308 ( 2.061 2.061 2.894) 4.108 2.361 ( 4.475 4.475 -2.226) 6.709 2.464 ( 2.457 2.457 -10.665) 11.216 2.699 ( 0.324 0.324 1.465) 1.535 2.951 ( -3.779 -3.779 -0.350) 5.356 2.959 ( -2.764 -2.764 -0.568) 3.950 3.235 ( -1.740 -1.740 -5.492) 6.018 3.332 ( -1.547 -1.547 4.395) 4.910 3.430 ( 0.396 0.396 2.857) 2.911 3.486 ( 4.445 4.445 -2.091) 6.625 3.653 ( 1.624 1.624 3.174) 3.918 3.662 ( -0.476 -0.476 -4.826) 4.873 3.882 ( 0.298 0.298 2.856) 2.887 3.890 ( -1.154 -1.154 -0.908) 1.867 3.968 ( -2.822 -2.822 1.934) 4.434 4.060 ( 1.440 1.440 -3.083) 3.695 4.192 ( 4.060 4.060 -6.149) 8.413 4.419 ( 10.953 10.953 -0.168) 15.491 4.459 ( -4.790 -4.790 18.622) 19.816 4.888 ( 0.526 0.526 -4.643) 4.702 4.981 ( 2.963 2.963 7.311) 8.427 5.088 ( 3.806 3.806 3.125) 6.224 5.119 ( 3.111 3.111 6.956) 8.230 5.174 ( 3.790 3.790 9.730) 11.109 5.347 ( 2.190 2.190 11.347) 11.762 5.398 ( 2.078 2.078 13.754) 14.065 5.638 ( 6.008 6.008 6.763) 10.859 5.984 ( -5.404 -5.404 15.262) 17.068 6.237 ( 21.788 21.788 -9.921) 32.371 6.485 ( -7.364 -7.364 -12.311) 16.125 7.026 ( -2.359 -2.359 -6.971) 7.728 7.094 ( -3.182 -3.182 -6.375) 7.804 7.142 ( -0.404 -0.404 -6.911) 6.934 7.703 ( -11.694 -11.694 5.484) 17.424 8.163 ( -12.632 -12.632 -6.859) 19.136 9.086 ( 2.665 2.665 4.290) 5.710 9.086 ( 2.590 2.590 2.524) 4.448 9.372 ( -0.431 -0.431 1.742) 1.845 9.398 ( 0.580 0.580 3.449) 3.545 10.244 ( 2.234 2.234 41.436) 41.556 11.535 ( -30.033 -30.033 46.953) 63.314 13.012 ( -1.278 -1.278 -2.654) 3.210 13.054 ( -1.677 -1.677 -3.102) 3.905 13.230 ( 5.921 5.921 -6.537) 10.623 13.418 ( 2.418 2.418 -13.055) 13.496 13.618 ( 6.652 6.652 -18.762) 20.988 13.862 ( -3.624 -3.624 -12.162) 13.198 ======================= Grid point 107 (26/50) ======================= q-point: ( 0.33 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 8.836 5.588 10.626) 14.907 0.935 ( 7.375 4.353 5.496) 10.176 1.150 ( -5.180 6.389 7.518) 11.143 1.229 ( -3.563 3.072 5.944) 7.580 1.495 ( 2.704 -1.500 5.694) 6.480 1.530 ( 3.884 -3.805 1.041) 5.537 1.597 ( -0.825 -6.668 5.341) 8.583 1.681 ( -1.269 -1.705 -4.587) 5.056 1.827 ( -2.370 -0.302 -4.213) 4.843 1.865 ( 0.290 2.229 -2.355) 3.256 1.917 ( -0.458 2.736 -3.178) 4.218 1.994 ( -1.555 -1.862 1.091) 2.660 2.192 ( 6.761 5.420 -1.783) 8.847 2.344 ( 0.470 3.243 2.710) 4.253 2.462 ( 5.295 4.066 -3.743) 7.653 2.531 ( 3.609 0.206 -8.272) 9.028 2.701 ( 0.165 -0.032 1.369) 1.379 2.861 ( -5.433 -1.750 2.174) 6.108 2.929 ( 0.860 -0.444 -0.968) 1.368 3.135 ( -7.040 0.881 -3.016) 7.710 3.350 ( 2.681 -5.024 3.845) 6.871 3.441 ( -0.004 -4.468 5.530) 7.109 3.576 ( 4.015 5.182 -0.307) 6.563 3.635 ( -1.115 2.796 -2.041) 3.637 3.690 ( 1.332 1.502 0.111) 2.011 3.807 ( -6.083 5.719 2.826) 8.814 3.858 ( -1.513 0.913 1.055) 2.059 3.906 ( -2.771 1.459 5.454) 6.289 4.101 ( 2.143 1.350 -4.110) 4.828 4.207 ( -3.248 1.246 0.281) 3.490 4.511 ( 9.340 1.076 1.693) 9.553 4.660 ( 9.192 1.810 2.048) 9.590 4.873 ( 1.420 6.698 4.573) 8.233 5.076 ( 2.699 0.783 6.173) 6.782 5.124 ( -0.080 6.013 5.500) 8.150 5.159 ( -0.613 -1.293 10.318) 10.416 5.325 ( 10.281 1.219 8.694) 13.519 5.489 ( 9.260 -3.562 8.100) 12.808 5.506 ( 7.945 -0.922 10.220) 12.977 5.789 ( 9.098 5.930 7.107) 12.979 5.830 ( -9.203 -4.460 13.528) 16.959 6.281 ( -10.579 -3.995 -4.693) 12.243 6.676 ( 16.646 9.067 -13.382) 23.203 6.962 ( -4.305 -2.167 -6.155) 7.817 7.014 ( -2.326 -2.842 -6.131) 7.147 7.133 ( -0.762 1.539 -8.130) 8.310 7.442 ( -9.892 -6.694 -1.348) 12.020 7.852 ( -17.126 -9.881 -7.849) 21.273 9.081 ( 1.041 1.927 2.481) 3.309 9.173 ( 0.497 -4.491 2.505) 5.167 9.355 ( 1.065 3.624 3.166) 4.928 9.425 ( 0.562 0.014 3.833) 3.874 10.331 ( 6.844 -0.361 44.073) 44.602 10.946 ( -24.906 -12.750 51.972) 59.025 12.992 ( -0.331 -2.666 -2.263) 3.512 13.024 ( -1.449 -3.411 -2.473) 4.455 13.380 ( 8.139 6.227 -9.718) 14.123 13.486 ( 3.936 1.637 -13.176) 13.848 13.675 ( -0.874 3.774 -17.777) 18.194 13.763 ( -5.624 -2.336 -13.017) 14.371 ======================= Grid point 108 (27/50) ======================= q-point: (-0.50 0.17 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( -8.864 4.955 8.401) 13.180 0.997 ( 8.864 4.955 8.401) 13.180 1.091 ( -7.983 3.572 3.943) 9.594 1.091 ( 7.983 3.572 3.943) 9.594 1.555 ( -2.486 -5.988 2.457) 6.934 1.555 ( 2.486 -5.988 2.457) 6.934 1.642 ( -4.018 -0.558 3.995) 5.694 1.642 ( 4.018 -0.558 3.995) 5.694 1.813 ( -2.096 -0.742 -3.217) 3.911 1.813 ( 2.096 -0.742 -3.217) 3.911 1.957 ( -2.369 2.204 -2.423) 4.042 1.957 ( 2.369 2.204 -2.423) 4.042 2.307 ( -4.032 5.296 1.363) 6.794 2.307 ( 4.032 5.296 1.363) 6.794 2.555 ( -2.449 0.475 -7.376) 7.786 2.555 ( 2.449 0.475 -7.376) 7.786 2.746 ( -4.789 0.829 4.351) 6.523 2.746 ( 4.789 0.829 4.351) 6.523 2.996 ( -5.527 -0.280 -1.869) 5.841 2.996 ( 5.527 -0.280 -1.869) 5.841 3.411 ( -2.749 -6.283 5.005) 8.490 3.411 ( 2.749 -6.283 5.005) 8.490 3.625 ( -0.526 4.266 1.317) 4.496 3.625 ( 0.526 4.266 1.317) 4.496 3.716 ( -2.041 3.493 0.491) 4.075 3.716 ( 2.041 3.493 0.491) 4.075 3.856 ( -1.541 4.385 3.104) 5.589 3.856 ( 1.541 4.385 3.104) 5.589 4.146 ( -2.473 1.890 -3.195) 4.460 4.146 ( 2.473 1.890 -3.195) 4.460 4.673 ( -5.408 0.423 0.968) 5.510 4.673 ( 5.408 0.423 0.968) 5.510 5.031 ( -9.801 -0.404 10.032) 14.031 5.031 ( 9.801 -0.404 10.032) 14.031 5.113 ( -0.836 6.494 5.332) 8.444 5.113 ( 0.836 6.494 5.332) 8.444 5.542 ( -7.299 -3.064 8.293) 11.465 5.542 ( 7.299 -3.064 8.293) 11.465 5.653 ( -6.143 -1.363 11.066) 12.729 5.653 ( 6.143 -1.363 11.066) 12.729 6.030 ( -13.566 -1.258 4.761) 14.433 6.030 ( 13.566 -1.258 4.761) 14.433 6.873 ( -4.577 -2.108 -7.448) 8.993 6.873 ( 4.577 -2.108 -7.448) 8.993 7.049 ( -5.814 4.452 -9.748) 12.192 7.049 ( 5.814 4.452 -9.748) 12.192 7.506 ( -14.494 -6.952 -7.966) 17.941 7.506 ( 14.494 -6.952 -7.966) 17.941 9.128 ( -3.196 -1.948 1.887) 4.192 9.128 ( 3.196 -1.948 1.887) 4.192 9.405 ( -2.392 1.612 4.069) 4.987 9.405 ( 2.392 1.612 4.069) 4.987 10.545 ( -14.566 -4.673 48.539) 50.892 10.545 ( 14.566 -4.673 48.539) 50.892 12.999 ( -0.894 -3.438 -2.232) 4.196 12.999 ( 0.894 -3.438 -2.232) 4.196 13.520 ( -3.573 4.133 -12.714) 13.838 13.520 ( 3.573 4.133 -12.714) 13.838 13.660 ( -2.853 0.494 -14.547) 14.832 13.660 ( 2.853 0.494 -14.547) 14.832 ======================= Grid point 114 (28/50) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 6.581 6.581 12.722) 15.763 1.038 ( 5.539 5.539 3.244) 8.478 1.172 ( -2.665 -2.665 9.168) 9.912 1.309 ( -2.374 -2.374 -8.037) 8.710 1.429 ( -3.774 -3.774 11.666) 12.829 1.485 ( -3.795 -3.795 5.545) 7.716 1.506 ( 5.554 5.554 7.518) 10.873 1.688 ( 1.840 1.840 -4.742) 5.410 1.801 ( -1.908 -1.908 -1.353) 3.018 1.861 ( -3.815 -3.815 3.520) 6.442 1.970 ( 1.065 1.065 -2.699) 3.090 1.971 ( 1.841 1.841 -1.713) 3.117 2.334 ( 7.695 7.695 -1.699) 11.014 2.417 ( 3.307 3.307 0.450) 4.698 2.524 ( 0.787 0.787 -7.381) 7.464 2.591 ( 6.041 6.041 -1.960) 8.765 2.676 ( -1.783 -1.783 -0.673) 2.610 2.833 ( -1.604 -1.604 1.942) 2.986 2.930 ( 0.709 0.709 0.971) 1.396 3.112 ( -5.200 -5.200 -4.590) 8.669 3.260 ( -1.443 -1.443 6.297) 6.620 3.354 ( -3.726 -3.726 8.210) 9.755 3.659 ( 2.407 2.407 2.434) 4.185 3.689 ( 2.112 2.112 0.061) 2.987 3.704 ( 0.496 0.496 0.259) 0.747 3.810 ( -2.775 -2.775 7.151) 8.157 3.910 ( 5.142 5.142 -0.245) 7.276 4.061 ( 6.810 6.810 1.183) 9.703 4.134 ( 2.146 2.146 -5.450) 6.238 4.219 ( -0.067 -0.067 -3.607) 3.608 4.490 ( 0.085 0.085 -0.019) 0.122 4.717 ( -1.029 -1.029 1.340) 1.979 4.998 ( 4.283 4.283 9.222) 11.034 5.032 ( 1.748 1.748 12.503) 12.745 5.221 ( 2.334 2.334 6.370) 7.174 5.234 ( 2.221 2.221 5.604) 6.424 5.382 ( 5.161 5.161 11.030) 13.226 5.510 ( 2.660 2.660 11.445) 12.047 5.533 ( 5.884 5.884 9.787) 12.847 5.721 ( -5.420 -5.420 13.004) 15.095 5.900 ( 4.906 4.906 4.279) 8.152 6.147 ( -7.694 -7.694 -0.746) 10.906 6.821 ( 2.254 2.254 -7.607) 8.248 6.904 ( -3.806 -3.806 -6.280) 8.271 7.055 ( 8.240 8.240 -12.769) 17.287 7.126 ( -0.866 -0.866 -7.642) 7.739 7.280 ( -7.696 -7.696 -3.909) 11.565 7.608 ( -12.962 -12.962 -10.519) 21.135 9.095 ( -1.522 -1.522 0.791) 2.293 9.098 ( -1.617 -1.617 2.390) 3.308 9.410 ( 2.048 2.048 3.468) 4.518 9.442 ( 1.140 1.140 4.673) 4.944 10.345 ( 2.247 2.247 45.474) 45.584 10.662 ( -13.244 -13.244 51.125) 54.448 12.945 ( -1.517 -1.517 -1.054) 2.390 12.966 ( -2.244 -2.244 -1.269) 3.417 13.517 ( 6.065 6.065 -12.591) 15.235 13.528 ( 2.594 2.594 -13.554) 14.042 13.704 ( -2.924 -2.924 -13.965) 14.564 13.722 ( 0.259 0.259 -17.881) 17.885 ======================= Grid point 115 (29/50) ======================= q-point: (-0.50 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( -6.331 2.501 11.000) 12.936 1.071 ( 6.331 2.501 11.000) 12.936 1.174 ( -7.733 3.421 -0.653) 8.481 1.174 ( 7.733 3.421 -0.653) 8.481 1.420 ( -2.188 -6.618 6.396) 9.460 1.420 ( 2.188 -6.618 6.396) 9.460 1.661 ( -6.413 2.692 5.637) 8.953 1.661 ( 6.413 2.692 5.637) 8.953 1.786 ( -2.001 -1.947 -2.282) 3.606 1.786 ( 2.001 -1.947 -2.282) 3.606 1.990 ( -0.326 0.772 -1.760) 1.949 1.990 ( 0.326 0.772 -1.760) 1.949 2.446 ( -1.742 7.508 -0.304) 7.714 2.446 ( 1.742 7.508 -0.304) 7.714 2.569 ( -4.488 1.007 -5.465) 7.143 2.569 ( 4.488 1.007 -5.465) 7.143 2.764 ( -5.964 0.420 1.925) 6.281 2.764 ( 5.964 0.420 1.925) 6.281 2.977 ( -4.954 -1.888 -0.745) 5.353 2.977 ( 4.954 -1.888 -0.745) 5.353 3.288 ( -2.751 -4.968 6.170) 8.386 3.288 ( 2.751 -4.968 6.170) 8.386 3.689 ( -1.095 1.318 2.337) 2.898 3.689 ( 1.095 1.318 2.337) 2.898 3.748 ( -3.017 0.806 4.337) 5.344 3.748 ( 3.017 0.806 4.337) 5.344 4.042 ( -5.940 12.294 -0.490) 13.662 4.042 ( 5.940 12.294 -0.490) 13.662 4.193 ( -2.596 2.315 -4.959) 6.058 4.193 ( 2.596 2.315 -4.959) 6.058 4.597 ( -8.367 -8.243 0.130) 11.746 4.597 ( 8.367 -8.243 0.130) 11.746 5.062 ( -1.000 3.037 12.533) 12.934 5.062 ( 1.000 3.037 12.533) 12.934 5.241 ( -0.402 4.037 6.719) 7.849 5.241 ( 0.402 4.037 6.719) 7.849 5.500 ( -4.823 -0.325 10.044) 11.147 5.500 ( 4.823 -0.325 10.044) 11.147 5.647 ( -3.000 1.431 14.139) 14.525 5.647 ( 3.000 1.431 14.139) 14.525 6.002 ( -5.903 -1.291 1.730) 6.286 6.002 ( 5.903 -1.291 1.730) 6.286 6.844 ( -1.778 -0.726 -6.306) 6.592 6.844 ( 1.778 -0.726 -6.306) 6.592 7.118 ( -3.545 1.418 -8.572) 9.384 7.118 ( 3.545 1.418 -8.572) 9.384 7.344 ( -12.515 -7.069 -11.712) 18.541 7.344 ( 12.515 -7.069 -11.712) 18.541 9.077 ( -0.533 -2.518 1.080) 2.791 9.077 ( 0.533 -2.518 1.080) 2.791 9.445 ( -1.017 1.880 4.392) 4.884 9.445 ( 1.017 1.880 4.392) 4.884 10.444 ( -7.766 -4.336 48.187) 49.001 10.444 ( 7.766 -4.336 48.187) 49.001 12.936 ( -0.578 -2.321 -0.760) 2.510 12.936 ( 0.578 -2.321 -0.760) 2.510 13.575 ( -1.395 0.989 -13.565) 13.672 13.575 ( 1.395 0.989 -13.565) 13.672 13.691 ( -2.240 2.249 -16.219) 16.526 13.691 ( 2.240 2.249 -16.219) 16.526 ======================= Grid point 125 (30/50) ======================= q-point: (-0.50 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -0.000 -0.000 11.226) 11.226 1.095 ( 0.000 0.000 11.226) 11.226 1.228 ( -0.000 -0.000 -9.412) 9.412 1.228 ( 0.000 0.000 -9.412) 9.412 1.324 ( 0.000 0.000 16.621) 16.621 1.324 ( 0.000 0.000 16.621) 16.621 1.720 ( -0.000 -0.000 13.017) 13.017 1.720 ( 0.000 0.000 13.017) 13.017 1.742 ( 0.000 0.000 -9.094) 9.094 1.742 ( 0.000 0.000 -9.094) 9.094 1.996 ( 0.000 0.000 -1.766) 1.766 1.996 ( 0.000 0.000 -1.766) 1.766 2.541 ( 0.000 0.000 -6.350) 6.350 2.541 ( 0.000 0.000 -6.350) 6.350 2.592 ( 0.000 0.000 2.801) 2.801 2.592 ( 0.000 0.000 2.801) 2.801 2.759 ( -0.000 -0.000 -1.791) 1.791 2.759 ( 0.000 0.000 -1.791) 1.791 2.942 ( 0.000 0.000 0.986) 0.986 2.942 ( 0.000 0.000 0.986) 0.986 3.236 ( 0.000 0.000 5.778) 5.778 3.236 ( 0.000 0.000 5.778) 5.778 3.696 ( 0.000 0.000 2.775) 2.775 3.696 ( 0.000 0.000 2.775) 2.775 3.760 ( 0.000 0.000 5.718) 5.718 3.760 ( 0.000 0.000 5.718) 5.718 4.219 ( 0.000 0.000 -6.189) 6.189 4.219 ( 0.000 0.000 -6.189) 6.189 4.249 ( 0.000 0.000 -0.607) 0.607 4.249 ( 0.000 0.000 -0.607) 0.607 4.432 ( -0.000 -0.000 -0.844) 0.844 4.432 ( 0.000 0.000 -0.844) 0.844 5.099 ( -0.000 -0.000 14.999) 14.999 5.099 ( 0.000 0.000 14.999) 14.999 5.275 ( 0.000 0.000 7.912) 7.912 5.275 ( 0.000 0.000 7.912) 7.912 5.503 ( -0.000 -0.000 8.593) 8.593 5.503 ( 0.000 0.000 8.593) 8.593 5.684 ( 0.000 0.000 18.525) 18.525 5.684 ( 0.000 0.000 18.525) 18.525 5.985 ( 0.000 0.000 -0.652) 0.652 5.985 ( 0.000 0.000 -0.652) 0.652 6.841 ( 0.000 0.000 -6.618) 6.618 6.841 ( 0.000 0.000 -6.618) 6.618 7.108 ( 0.000 0.000 -7.634) 7.634 7.108 ( 0.000 0.000 -7.634) 7.634 7.279 ( 0.000 0.000 -14.085) 14.085 7.279 ( 0.000 0.000 -14.085) 14.085 9.048 ( 0.000 0.000 0.602) 0.602 9.048 ( 0.000 0.000 0.602) 0.602 9.466 ( 0.000 0.000 4.571) 4.571 9.466 ( 0.000 0.000 4.571) 4.571 10.396 ( 0.000 0.000 47.969) 47.969 10.396 ( 0.000 0.000 47.969) 47.969 12.912 ( 0.000 0.000 -0.232) 0.232 12.912 ( 0.000 0.000 -0.232) 0.232 13.582 ( 0.000 0.000 -13.865) 13.865 13.582 ( 0.000 0.000 -13.865) 13.865 13.719 ( 0.000 0.000 -16.911) 16.911 13.719 ( 0.000 0.000 -16.911) 16.911 ======================= Grid point 147 (31/50) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 0.000 0.000 11.121) 11.121 0.718 ( 0.000 0.000 11.121) 11.121 1.212 ( 0.000 0.000 11.342) 11.342 1.466 ( -0.000 0.000 -6.983) 6.983 1.466 ( 0.000 0.000 -6.983) 6.983 1.522 ( -0.000 0.000 10.370) 10.370 1.643 ( -0.000 0.000 -7.812) 7.812 1.643 ( 0.000 0.000 -7.812) 7.812 1.750 ( 0.000 0.000 -7.924) 7.924 1.750 ( -0.000 0.000 -7.924) 7.924 1.762 ( 0.000 0.000 -5.321) 5.321 1.904 ( 0.000 0.000 20.093) 20.093 2.119 ( 0.000 0.000 -12.901) 12.901 2.263 ( 0.000 0.000 0.407) 0.407 2.263 ( 0.000 0.000 0.407) 0.407 2.397 ( 0.000 0.000 14.719) 14.719 2.696 ( 0.000 0.000 -2.415) 2.415 3.050 ( 0.000 0.000 0.523) 0.523 3.050 ( 0.000 0.000 0.523) 0.523 3.107 ( 0.000 0.000 -10.438) 10.438 3.316 ( 0.000 0.000 -1.434) 1.434 3.439 ( 0.000 0.000 2.306) 2.306 3.439 ( 0.000 0.000 2.306) 2.306 3.565 ( 0.000 0.000 -7.118) 7.118 3.676 ( -0.000 0.000 1.648) 1.648 3.888 ( 0.000 0.000 -4.936) 4.936 3.896 ( 0.000 0.000 0.780) 0.780 3.928 ( -0.000 0.000 -4.492) 4.492 3.928 ( 0.000 0.000 -4.492) 4.492 4.023 ( 0.000 0.000 -1.835) 1.835 4.157 ( 0.000 0.000 7.307) 7.307 4.674 ( 0.000 0.000 -10.438) 10.438 4.999 ( 0.000 0.000 4.858) 4.858 4.999 ( 0.000 0.000 4.858) 4.858 5.080 ( 0.000 0.000 5.574) 5.574 5.116 ( -0.000 0.000 3.056) 3.056 5.423 ( 0.000 0.000 16.217) 16.217 5.606 ( 0.000 0.000 3.903) 3.903 5.606 ( -0.000 -0.000 3.903) 3.903 5.698 ( 0.000 0.000 20.767) 20.767 5.698 ( -0.000 -0.000 20.767) 20.767 6.335 ( 0.000 0.000 -15.674) 15.674 6.429 ( -0.000 0.000 15.792) 15.792 6.871 ( 0.000 -0.000 -12.855) 12.855 6.871 ( 0.000 0.000 -12.855) 12.855 7.104 ( -0.000 0.000 -6.831) 6.831 8.165 ( 0.000 0.000 6.233) 6.233 8.383 ( 0.000 0.000 -3.725) 3.725 9.073 ( -0.000 0.000 5.165) 5.165 9.073 ( -0.000 0.000 5.165) 5.165 9.416 ( 0.000 0.000 0.452) 0.452 9.416 ( 0.000 0.000 0.452) 0.452 11.002 ( 0.000 0.000 42.137) 42.137 12.962 ( 0.000 0.000 10.955) 10.955 12.964 ( -0.000 0.000 -2.181) 2.181 12.964 ( 0.000 0.000 -2.181) 2.181 13.023 ( 0.000 0.000 -22.415) 22.415 13.042 ( -0.000 0.000 -4.049) 4.049 13.042 ( -0.000 0.000 -4.049) 4.049 13.701 ( 0.000 0.000 -13.010) 13.010 ======================= Grid point 148 (32/50) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 4.101 0.000 9.820) 10.642 0.852 ( 9.556 0.000 8.915) 13.069 1.234 ( -0.196 0.000 8.458) 8.461 1.397 ( -5.034 0.000 -2.483) 5.613 1.464 ( 1.411 0.000 -5.093) 5.284 1.568 ( 2.831 0.000 3.697) 4.656 1.623 ( -0.931 0.000 -5.927) 5.999 1.679 ( 2.947 0.000 -2.579) 3.916 1.735 ( 1.105 0.000 -6.865) 6.953 1.758 ( 0.992 0.000 -7.675) 7.739 1.885 ( -1.450 0.000 17.263) 17.324 1.890 ( 8.552 0.000 -5.350) 10.088 2.170 ( 4.551 0.000 -12.108) 12.935 2.195 ( -5.089 0.000 3.032) 5.924 2.314 ( 4.053 0.000 0.004) 4.053 2.437 ( 2.073 0.000 11.571) 11.755 2.700 ( 0.651 0.000 -1.736) 1.854 2.966 ( -5.503 0.000 -0.597) 5.535 3.033 ( -1.869 0.000 1.925) 2.683 3.099 ( -1.373 0.000 -8.936) 9.041 3.344 ( 1.720 0.000 -1.458) 2.255 3.450 ( 1.438 0.000 0.657) 1.581 3.474 ( 3.809 0.000 3.988) 5.515 3.562 ( -0.624 0.000 -5.376) 5.412 3.689 ( 1.205 0.000 1.831) 2.193 3.851 ( -5.687 0.000 -1.336) 5.842 3.885 ( -0.910 0.000 -0.150) 0.923 3.933 ( 3.473 0.000 -3.304) 4.794 4.016 ( -0.669 0.000 -1.860) 1.977 4.084 ( 12.448 0.000 -5.795) 13.731 4.277 ( 9.377 0.000 3.398) 9.974 4.702 ( 2.363 0.000 -8.837) 9.147 4.894 ( -9.492 0.000 14.443) 17.283 5.072 ( -0.143 0.000 3.437) 3.440 5.132 ( 12.062 0.000 5.296) 13.174 5.191 ( 2.707 0.000 7.583) 8.051 5.311 ( 3.311 0.000 7.650) 8.336 5.636 ( 2.614 0.000 5.598) 6.179 5.709 ( 6.700 0.000 11.695) 13.478 5.718 ( 2.416 0.000 17.901) 18.063 5.908 ( 11.406 0.000 2.090) 11.596 6.317 ( 1.637 0.000 -10.264) 10.394 6.349 ( -7.447 0.000 14.330) 16.149 6.862 ( -1.036 0.000 -11.531) 11.578 6.909 ( 2.706 0.000 -10.970) 11.299 7.054 ( -4.725 0.000 -6.839) 8.313 7.953 ( -19.063 0.000 5.138) 19.743 8.217 ( -13.967 0.000 -3.673) 14.442 9.081 ( 0.866 0.000 4.610) 4.690 9.193 ( 8.852 0.000 4.771) 10.056 9.380 ( -3.362 0.000 0.528) 3.403 9.441 ( 2.058 0.000 0.649) 2.158 11.044 ( 4.356 0.000 42.450) 42.673 12.489 ( -26.807 0.000 22.779) 35.178 12.963 ( -0.002 0.000 -2.260) 2.260 13.031 ( -1.022 0.000 -3.878) 4.011 13.051 ( 2.851 0.000 -17.929) 18.154 13.062 ( 3.982 0.000 -8.213) 9.128 13.250 ( 7.663 0.000 -8.845) 11.702 13.645 ( -5.221 0.000 -13.967) 14.911 ======================= Grid point 149 (33/50) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 6.642 0.000 6.918) 9.591 1.020 ( 6.819 0.000 5.921) 9.031 1.160 ( -6.064 0.000 3.440) 6.972 1.277 ( -6.324 0.000 -0.501) 6.344 1.525 ( 3.088 0.000 -3.396) 4.590 1.607 ( -1.051 0.000 -6.184) 6.272 1.637 ( 3.796 0.000 1.072) 3.945 1.728 ( 1.248 0.000 -0.574) 1.374 1.784 ( 1.289 0.000 -1.589) 2.046 1.802 ( 5.453 0.000 -1.081) 5.559 1.853 ( -1.730 0.000 12.629) 12.747 2.042 ( -0.748 0.000 0.495) 0.897 2.128 ( 5.262 0.000 0.789) 5.321 2.280 ( 5.617 0.000 -11.150) 12.485 2.388 ( 2.182 0.000 -4.150) 4.688 2.434 ( -3.017 0.000 8.426) 8.950 2.739 ( 3.677 0.000 2.009) 4.190 2.898 ( -0.407 0.000 -1.540) 1.593 2.966 ( -4.701 0.000 4.727) 6.666 3.042 ( -4.182 0.000 -5.621) 7.006 3.383 ( 2.536 0.000 -2.489) 3.553 3.500 ( 2.310 0.000 -2.833) 3.655 3.532 ( -1.345 0.000 -1.984) 2.397 3.594 ( 7.291 0.000 6.524) 9.784 3.717 ( 1.232 0.000 2.605) 2.881 3.726 ( -6.254 0.000 -0.565) 6.280 3.864 ( -0.724 0.000 0.544) 0.906 3.978 ( -1.867 0.000 1.020) 2.127 4.014 ( 2.650 0.000 -3.764) 4.604 4.211 ( -3.751 0.000 -1.581) 4.070 4.481 ( 9.825 0.000 1.135) 9.891 4.733 ( -0.507 0.000 -4.383) 4.412 4.874 ( 11.871 0.000 12.669) 17.361 5.086 ( 1.274 0.000 2.778) 3.056 5.163 ( -2.286 0.000 5.936) 6.360 5.435 ( 15.959 0.000 6.142) 17.100 5.453 ( -1.543 0.000 8.765) 8.900 5.704 ( 3.730 0.000 6.480) 7.477 5.795 ( 4.371 0.000 13.687) 14.368 5.850 ( 11.611 0.000 5.788) 12.974 6.138 ( 12.444 0.000 -5.761) 13.713 6.146 ( -11.712 0.000 12.720) 17.291 6.449 ( 8.488 0.000 -3.109) 9.040 6.830 ( -1.677 0.000 -9.880) 10.022 6.931 ( -6.465 0.000 -7.199) 9.676 6.950 ( 0.069 0.000 -6.399) 6.399 7.514 ( -18.953 0.000 0.575) 18.962 7.860 ( -19.998 0.000 -3.956) 20.385 9.114 ( 2.587 0.000 3.242) 4.148 9.290 ( -5.088 0.000 0.887) 5.165 9.359 ( 6.687 0.000 4.108) 7.849 9.477 ( 0.800 0.000 1.482) 1.684 11.194 ( 10.632 0.000 42.957) 44.253 11.941 ( -25.338 0.000 36.657) 44.562 12.966 ( 0.356 0.000 -2.510) 2.535 13.005 ( -1.380 0.000 -3.445) 3.711 13.133 ( 4.978 0.000 -17.620) 18.309 13.168 ( 5.903 0.000 -9.769) 11.415 13.321 ( 0.165 0.000 -13.293) 13.294 13.505 ( -7.931 0.000 -15.836) 17.711 ======================= Grid point 150 (34/50) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( -7.283 0.000 4.182) 8.399 1.019 ( 7.283 0.000 4.182) 8.399 1.149 ( -6.150 0.000 2.727) 6.727 1.149 ( 6.150 0.000 2.727) 6.727 1.575 ( -1.993 0.000 -5.373) 5.731 1.575 ( 1.993 0.000 -5.373) 5.731 1.709 ( -2.821 0.000 -1.712) 3.300 1.709 ( 2.821 0.000 -1.712) 3.300 1.817 ( -1.777 0.000 7.723) 7.925 1.817 ( 1.777 0.000 7.723) 7.925 1.932 ( -6.570 0.000 1.973) 6.860 1.932 ( 6.570 0.000 1.973) 6.860 2.311 ( -8.539 0.000 3.707) 9.309 2.311 ( 8.539 0.000 3.707) 9.309 2.376 ( -3.204 0.000 -9.492) 10.018 2.376 ( 3.204 0.000 -9.492) 10.018 2.849 ( -6.323 0.000 5.807) 8.585 2.849 ( 6.323 0.000 5.807) 8.585 2.946 ( -4.421 0.000 -2.881) 5.277 2.946 ( 4.421 0.000 -2.881) 5.277 3.451 ( -3.804 0.000 -3.260) 5.010 3.451 ( 3.804 0.000 -3.260) 5.010 3.605 ( -5.415 0.000 -1.000) 5.507 3.605 ( 5.415 0.000 -1.000) 5.507 3.714 ( -2.742 0.000 5.220) 5.896 3.714 ( 2.742 0.000 5.220) 5.896 3.895 ( -4.494 0.000 2.092) 4.957 3.895 ( 4.494 0.000 2.092) 4.957 4.089 ( -4.942 0.000 -0.845) 5.013 4.089 ( 4.942 0.000 -0.845) 5.013 4.657 ( -6.761 0.000 -0.500) 6.780 4.657 ( 6.761 0.000 -0.500) 6.780 5.117 ( -2.197 0.000 3.641) 4.253 5.117 ( 2.197 0.000 3.641) 4.253 5.218 ( -16.944 0.000 7.024) 18.343 5.218 ( 16.944 0.000 7.024) 18.343 5.701 ( -7.192 0.000 5.371) 8.976 5.701 ( 7.192 0.000 5.371) 8.976 5.914 ( -9.065 0.000 13.098) 15.929 5.914 ( 9.065 0.000 13.098) 15.929 6.159 ( -12.112 0.000 4.719) 12.998 6.159 ( 12.112 0.000 4.719) 12.998 6.735 ( -18.937 0.000 -5.911) 19.838 6.735 ( 18.937 0.000 -5.911) 19.838 6.830 ( -2.552 0.000 -8.459) 8.835 6.830 ( 2.552 0.000 -8.459) 8.835 7.476 ( -14.260 0.000 -4.226) 14.873 7.476 ( 14.260 0.000 -4.226) 14.873 9.188 ( -4.539 0.000 1.801) 4.883 9.188 ( 4.539 0.000 1.801) 4.883 9.457 ( -2.863 0.000 2.895) 4.071 9.457 ( 2.863 0.000 2.895) 4.071 11.490 ( -18.418 0.000 42.135) 45.984 11.490 ( 18.418 0.000 42.135) 45.984 12.980 ( -0.994 0.000 -2.931) 3.095 12.980 ( 0.994 0.000 -2.931) 3.095 13.228 ( -2.838 0.000 -13.494) 13.789 13.228 ( 2.838 0.000 -13.494) 13.789 13.350 ( -6.021 0.000 -15.954) 17.052 13.350 ( 6.021 0.000 -15.954) 17.052 ======================= Grid point 155 (35/50) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 4.650 4.650 5.042) 8.286 0.883 ( 6.666 6.666 11.069) 14.539 1.280 ( 0.230 0.230 1.493) 1.528 1.392 ( -1.575 -1.575 1.728) 2.819 1.430 ( 1.264 1.264 -0.667) 1.908 1.547 ( -0.754 -0.754 -3.420) 3.583 1.644 ( 1.229 1.229 4.582) 4.901 1.724 ( 0.469 0.469 -5.786) 5.824 1.737 ( 2.935 2.935 -4.476) 6.104 1.782 ( 2.218 2.218 -6.330) 7.065 1.858 ( -1.524 -1.524 14.132) 14.295 1.969 ( 6.738 6.738 -4.902) 10.715 2.171 ( -2.017 -2.017 2.807) 4.002 2.214 ( 2.864 2.864 -11.219) 11.928 2.352 ( 4.070 4.070 1.755) 6.018 2.441 ( 0.005 0.005 8.471) 8.471 2.709 ( 0.761 0.761 -0.650) 1.257 2.954 ( -2.971 -2.971 0.603) 4.244 2.970 ( -2.184 -2.184 0.992) 3.245 3.094 ( -1.124 -1.124 -8.362) 8.511 3.365 ( 0.882 0.882 0.066) 1.249 3.489 ( 2.651 2.651 2.594) 4.559 3.496 ( 3.514 3.514 2.437) 5.535 3.558 ( -0.498 -0.498 -5.373) 5.419 3.704 ( 1.166 1.166 2.126) 2.690 3.883 ( -0.563 -0.563 0.360) 0.874 3.932 ( 1.244 1.244 1.768) 2.495 3.947 ( 1.664 1.664 -3.366) 4.107 4.004 ( -0.810 -0.810 -2.344) 2.609 4.055 ( 3.925 3.925 -7.113) 9.022 4.416 ( 10.258 10.258 0.820) 14.530 4.710 ( -1.083 -1.083 -2.740) 3.139 4.929 ( -0.779 -0.779 17.183) 17.219 5.087 ( 3.596 3.596 4.045) 6.498 5.146 ( 3.999 3.999 2.428) 6.155 5.254 ( 6.517 6.517 5.878) 10.932 5.339 ( 4.267 4.267 6.761) 9.062 5.593 ( -4.121 -4.121 11.225) 12.648 5.664 ( 1.467 1.467 11.344) 11.532 5.764 ( 6.078 6.078 6.371) 10.700 6.165 ( 12.262 12.262 3.567) 17.704 6.257 ( -2.634 -2.634 -9.886) 10.564 6.289 ( -3.906 -3.906 13.711) 14.782 6.867 ( -0.520 -0.520 -8.993) 9.023 6.918 ( 0.664 0.664 -10.856) 10.896 7.010 ( -3.783 -3.783 -7.265) 9.022 7.805 ( -14.406 -14.406 4.915) 20.958 8.051 ( -13.727 -13.727 -4.759) 19.987 9.156 ( 1.468 1.468 4.094) 4.590 9.170 ( 2.133 2.133 3.999) 5.009 9.401 ( 0.064 0.064 1.208) 1.211 9.439 ( 1.396 1.396 0.818) 2.137 11.076 ( 3.305 3.305 42.772) 43.027 12.260 ( -19.219 -19.219 29.665) 40.234 12.963 ( -0.583 -0.583 -2.218) 2.366 13.000 ( -0.866 -0.866 -2.135) 2.461 13.077 ( 2.429 2.429 -21.875) 22.143 13.105 ( 3.425 3.425 -6.083) 7.776 13.318 ( 3.967 3.967 -11.890) 13.147 13.594 ( -4.762 -4.762 -14.926) 16.375 ======================= Grid point 156 (36/50) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 4.577 4.115 2.236) 6.548 1.038 ( 6.156 3.124 7.034) 9.856 1.203 ( -5.308 0.275 -3.089) 6.148 1.305 ( -5.270 4.294 4.880) 8.368 1.527 ( 3.328 0.787 1.213) 3.628 1.545 ( 0.295 -1.913 -5.212) 5.560 1.686 ( 2.242 -0.183 5.811) 6.231 1.733 ( 2.625 0.590 0.121) 2.694 1.790 ( -0.833 -1.344 4.440) 4.713 1.824 ( 2.430 2.447 2.488) 4.252 1.857 ( 2.446 3.046 -1.364) 4.138 2.076 ( -3.955 2.076 3.548) 5.704 2.161 ( 8.643 3.626 -1.363) 9.471 2.297 ( 4.540 1.679 -10.756) 11.795 2.412 ( -0.792 0.988 -0.888) 1.547 2.449 ( 1.149 2.938 4.072) 5.152 2.733 ( 2.607 -0.864 1.985) 3.389 2.900 ( -1.029 -0.741 0.586) 1.397 2.939 ( -1.837 -0.678 2.315) 3.032 3.042 ( -4.196 -0.571 -6.006) 7.349 3.382 ( 1.593 -0.736 0.171) 1.763 3.508 ( -2.402 -1.988 -0.394) 3.143 3.560 ( 3.624 5.633 -0.924) 6.762 3.628 ( 6.720 2.950 3.643) 8.194 3.724 ( 0.469 0.900 2.129) 2.359 3.822 ( -5.072 7.129 -0.137) 8.750 3.885 ( -0.989 2.855 1.112) 3.219 3.968 ( -1.091 -0.597 1.074) 1.643 4.016 ( 2.424 0.335 -4.308) 4.955 4.186 ( 1.162 -2.329 -2.996) 3.969 4.563 ( 3.072 5.106 2.191) 6.349 4.683 ( 2.656 -2.115 0.304) 3.408 4.995 ( 8.482 9.242 9.387) 15.668 5.170 ( 2.066 5.243 3.838) 6.819 5.212 ( 1.479 5.288 3.956) 6.767 5.387 ( 1.082 -2.035 10.766) 11.010 5.488 ( 7.513 2.604 6.409) 10.213 5.634 ( 11.635 -4.875 6.122) 14.022 5.716 ( 3.748 0.686 9.718) 10.439 5.934 ( 8.887 2.441 7.142) 11.659 6.088 ( -10.557 -4.998 11.946) 16.707 6.193 ( 0.879 0.810 -2.978) 3.209 6.505 ( 11.810 7.101 -4.087) 14.374 6.829 ( -3.057 -0.437 -7.643) 8.243 6.886 ( -3.611 -3.682 -6.975) 8.675 6.969 ( 0.466 0.896 -8.233) 8.295 7.432 ( -17.829 -7.725 0.435) 19.436 7.724 ( -17.660 -12.253 -5.240) 22.124 9.136 ( 0.015 1.172 2.925) 3.151 9.220 ( -1.194 -4.576 2.037) 5.149 9.415 ( 2.738 3.284 2.889) 5.160 9.480 ( 1.311 0.749 1.668) 2.250 11.195 ( 8.721 0.381 43.334) 44.205 11.826 ( -21.183 -10.278 38.864) 45.440 12.953 ( -0.103 -1.166 -1.662) 2.033 12.981 ( -1.115 -1.564 -1.799) 2.632 13.152 ( 4.807 1.247 -20.944) 21.524 13.197 ( 5.023 3.014 -8.778) 10.553 13.355 ( -0.430 2.495 -14.390) 14.611 13.468 ( -6.951 -3.395 -16.744) 18.444 ======================= Grid point 157 (37/50) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( -4.864 0.357 -2.489) 5.476 1.055 ( 4.864 0.357 -2.489) 5.476 1.192 ( -5.126 5.510 7.556) 10.665 1.192 ( 5.126 5.510 7.556) 10.665 1.550 ( -0.087 -1.274 -3.506) 3.732 1.550 ( 0.087 -1.274 -3.506) 3.732 1.731 ( -2.403 -0.750 4.706) 5.337 1.731 ( 2.403 -0.750 4.706) 5.337 1.819 ( -2.230 2.295 2.478) 4.048 1.819 ( 2.230 2.295 2.478) 4.048 1.959 ( -6.214 2.112 3.262) 7.330 1.959 ( 6.214 2.112 3.262) 7.330 2.335 ( -5.549 2.234 -0.360) 5.993 2.335 ( 5.549 2.234 -0.360) 5.993 2.401 ( -3.976 2.679 -6.046) 7.716 2.401 ( 3.976 2.679 -6.046) 7.716 2.837 ( -5.928 -1.132 4.474) 7.513 2.837 ( 5.928 -1.132 4.474) 7.513 2.950 ( -3.428 0.225 -2.553) 4.280 2.950 ( 3.428 0.225 -2.553) 4.280 3.439 ( -3.638 -1.922 -1.005) 4.236 3.439 ( 3.638 -1.922 -1.005) 4.236 3.649 ( -4.480 5.032 0.740) 6.778 3.649 ( 4.480 5.032 0.740) 6.778 3.756 ( -2.250 3.011 3.088) 4.865 3.756 ( 2.250 3.011 3.088) 4.865 3.913 ( -3.453 2.244 1.578) 4.410 3.913 ( 3.453 2.244 1.578) 4.410 4.097 ( -5.594 0.727 -1.145) 5.756 4.097 ( 5.594 0.727 -1.145) 5.756 4.668 ( -4.803 -0.191 -1.270) 4.972 4.668 ( 4.803 -0.191 -1.270) 4.972 5.195 ( -2.176 3.934 4.531) 6.383 5.195 ( 2.176 3.934 4.531) 6.383 5.237 ( -8.764 5.442 8.494) 13.363 5.237 ( 8.764 5.442 8.494) 13.363 5.698 ( -7.302 -0.114 6.891) 10.041 5.698 ( 7.302 -0.114 6.891) 10.041 5.870 ( -9.443 -2.799 10.293) 14.246 5.870 ( 9.443 -2.799 10.293) 14.246 6.135 ( -9.257 -2.388 5.819) 11.192 6.135 ( 9.257 -2.388 5.819) 11.192 6.741 ( -9.480 -0.469 -5.489) 10.964 6.741 ( 9.480 -0.469 -5.489) 10.964 6.863 ( -5.311 3.484 -9.098) 11.096 6.863 ( 5.311 3.484 -9.098) 11.096 7.382 ( -12.942 -8.738 -4.909) 16.369 7.382 ( 12.942 -8.738 -4.909) 16.369 9.166 ( -2.735 -2.211 1.881) 3.988 9.166 ( 2.735 -2.211 1.881) 3.988 9.474 ( -1.960 1.635 2.753) 3.754 9.474 ( 1.960 1.635 2.753) 3.754 11.443 ( -15.679 -4.065 42.838) 45.798 11.443 ( 15.679 -4.065 42.838) 45.798 12.960 ( -0.769 -1.514 -1.621) 2.347 12.960 ( 0.769 -1.514 -1.621) 2.347 13.251 ( -2.840 1.270 -15.871) 16.173 13.251 ( 2.840 1.270 -15.871) 16.173 13.348 ( -3.185 0.278 -15.630) 15.954 13.348 ( 3.185 0.278 -15.630) 15.954 ======================= Grid point 163 (38/50) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 1.127 1.127 -4.795) 5.053 1.086 ( -1.767 -1.767 -5.637) 6.166 1.218 ( 3.931 3.931 8.328) 10.013 1.359 ( -0.262 -0.262 8.836) 8.844 1.529 ( 0.307 0.307 -4.424) 4.445 1.570 ( 0.820 0.820 -4.442) 4.590 1.660 ( -0.697 -0.697 11.494) 11.537 1.727 ( -3.062 -3.062 10.596) 11.446 1.784 ( 5.101 5.101 6.629) 9.797 1.915 ( 2.344 2.344 -3.613) 4.904 1.916 ( 3.744 3.744 -0.686) 5.339 2.069 ( -2.738 -2.738 7.829) 8.734 2.299 ( 9.081 9.081 -2.251) 13.038 2.344 ( 2.703 2.703 -9.312) 10.066 2.410 ( -0.461 -0.461 -1.159) 1.330 2.562 ( 5.412 5.412 -0.875) 7.704 2.696 ( -1.563 -1.563 2.695) 3.486 2.872 ( -1.527 -1.527 1.699) 2.748 2.945 ( 0.234 0.234 0.320) 0.460 3.006 ( -3.083 -3.083 -5.935) 7.365 3.357 ( -0.759 -0.759 3.664) 3.818 3.448 ( -3.659 -3.659 1.634) 5.427 3.697 ( 4.255 4.255 2.073) 6.365 3.704 ( 6.024 6.024 1.689) 8.684 3.741 ( 0.663 0.663 2.856) 3.006 3.907 ( -2.248 -2.248 2.401) 3.984 3.919 ( 4.268 4.268 1.183) 6.150 4.030 ( 1.776 1.776 -4.815) 5.431 4.072 ( 5.246 5.246 -0.475) 7.434 4.134 ( -0.129 -0.129 -5.065) 5.068 4.533 ( -3.799 -3.799 3.819) 6.592 4.704 ( -1.208 -1.208 -2.028) 2.651 5.185 ( 8.003 8.003 9.881) 15.024 5.240 ( 3.813 3.813 7.198) 8.994 5.329 ( 4.262 4.262 4.693) 7.639 5.396 ( 1.467 1.467 10.565) 10.767 5.581 ( 4.826 4.826 8.492) 10.894 5.672 ( 8.805 8.805 4.198) 13.141 5.757 ( 2.721 2.721 12.823) 13.388 5.975 ( -5.251 -5.251 12.070) 14.172 5.981 ( 2.437 2.437 3.141) 4.663 6.149 ( -2.956 -2.956 1.155) 4.338 6.662 ( 4.527 4.527 -7.293) 9.705 6.769 ( -4.473 -4.473 -7.166) 9.559 6.878 ( 3.980 3.980 -6.779) 8.810 6.966 ( -0.268 -0.268 -8.515) 8.524 7.221 ( -11.854 -11.854 -1.541) 16.834 7.426 ( -15.031 -15.031 -7.930) 22.688 9.128 ( -1.995 -1.995 2.263) 3.617 9.141 ( -2.495 -2.495 1.927) 4.020 9.474 ( 2.639 2.639 2.853) 4.698 9.509 ( 1.447 1.447 2.124) 2.949 11.229 ( 3.519 3.519 44.052) 44.332 11.578 ( -12.584 -12.584 42.413) 45.995 12.932 ( -0.596 -0.596 -0.269) 0.885 12.953 ( -1.250 -1.250 0.208) 1.780 13.186 ( 2.411 2.411 -21.495) 21.763 13.269 ( 2.961 2.961 -12.358) 13.048 13.385 ( -3.812 -3.812 -18.342) 19.118 13.390 ( 0.409 0.409 -15.332) 15.343 ======================= Grid point 164 (39/50) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( -2.690 -1.928 -8.184) 8.828 1.027 ( 2.690 -1.928 -8.184) 8.828 1.310 ( -4.015 4.309 10.968) 12.449 1.310 ( 4.015 4.309 10.968) 12.449 1.548 ( -1.515 0.992 -3.911) 4.310 1.548 ( 1.515 0.992 -3.911) 4.310 1.676 ( -1.815 -3.325 10.010) 10.702 1.676 ( 1.815 -3.325 10.010) 10.702 1.898 ( -3.974 4.206 2.985) 6.511 1.898 ( 3.974 4.206 2.985) 6.511 1.993 ( -3.718 0.588 4.721) 6.038 1.993 ( 3.718 0.588 4.721) 6.038 2.387 ( -1.494 2.221 -5.765) 6.356 2.387 ( 1.494 2.221 -5.765) 6.356 2.500 ( -8.512 7.103 -1.200) 11.151 2.500 ( 8.512 7.103 -1.200) 11.151 2.793 ( -7.079 -3.599 0.676) 7.970 2.793 ( 7.079 -3.599 0.676) 7.970 2.951 ( -1.159 -0.226 -1.369) 1.808 2.951 ( 1.159 -0.226 -1.369) 1.808 3.377 ( -2.675 -3.321 3.005) 5.217 3.377 ( 2.675 -3.321 3.005) 5.217 3.740 ( -0.787 1.991 2.804) 3.528 3.740 ( 0.787 1.991 2.804) 3.528 3.825 ( -5.051 3.231 2.935) 6.676 3.825 ( 5.051 3.231 2.935) 6.676 4.023 ( -3.684 8.848 -1.969) 9.785 4.023 ( 3.684 8.848 -1.969) 9.785 4.121 ( -5.343 1.895 -1.580) 5.886 4.121 ( 5.343 1.895 -1.580) 5.886 4.585 ( -7.901 -8.151 -1.318) 11.428 4.585 ( 7.901 -8.151 -1.318) 11.428 5.283 ( -0.792 5.245 8.282) 9.835 5.283 ( 0.792 5.245 8.282) 9.835 5.396 ( -2.186 7.000 9.605) 12.085 5.396 ( 2.186 7.000 9.605) 12.085 5.701 ( -7.073 -0.423 10.218) 12.434 5.701 ( 7.073 -0.423 10.218) 12.434 5.868 ( -7.402 4.012 6.617) 10.708 5.868 ( 7.402 4.012 6.617) 10.708 6.073 ( -5.836 -3.235 6.118) 9.053 6.073 ( 5.836 -3.235 6.118) 9.053 6.708 ( -1.980 -2.133 -7.428) 7.977 6.708 ( 1.980 -2.133 -7.428) 7.977 6.946 ( -5.639 3.459 -8.198) 10.534 6.946 ( 5.639 3.459 -8.198) 10.534 7.160 ( -10.098 -11.259 -7.247) 16.771 7.160 ( 10.098 -11.259 -7.247) 16.771 9.107 ( -0.553 -2.952 1.857) 3.531 9.107 ( 0.553 -2.952 1.857) 3.531 9.516 ( -1.016 2.021 2.645) 3.481 9.516 ( 1.016 2.021 2.645) 3.481 11.354 ( -8.787 -3.896 44.108) 45.144 11.354 ( 8.787 -3.896 44.108) 45.144 12.932 ( -0.601 -1.019 0.561) 1.309 12.932 ( 0.601 -1.019 0.561) 1.309 13.252 ( -3.626 -0.803 -19.878) 20.222 13.252 ( 3.626 -0.803 -19.878) 20.222 13.373 ( -1.730 1.708 -15.212) 15.405 13.373 ( 1.730 1.708 -15.212) 15.405 ======================= Grid point 174 (40/50) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 0.000 0.000 -9.646) 9.646 1.004 ( 0.000 0.000 -9.646) 9.646 1.354 ( 0.000 0.000 11.387) 11.387 1.354 ( 0.000 0.000 11.387) 11.387 1.568 ( -0.000 -0.000 -7.649) 7.649 1.568 ( 0.000 0.000 -7.649) 7.649 1.631 ( 0.000 0.000 14.653) 14.653 1.631 ( 0.000 0.000 14.653) 14.653 1.966 ( 0.000 0.000 -2.085) 2.085 1.966 ( 0.000 0.000 -2.085) 2.085 1.976 ( 0.000 0.000 11.898) 11.898 1.976 ( 0.000 0.000 11.898) 11.898 2.411 ( 0.000 0.000 -6.111) 6.111 2.411 ( 0.000 0.000 -6.111) 6.111 2.640 ( 0.000 0.000 2.076) 2.076 2.640 ( 0.000 0.000 2.076) 2.076 2.700 ( -0.000 -0.000 -4.594) 4.594 2.700 ( 0.000 0.000 -4.594) 4.594 2.946 ( 0.000 0.000 -0.227) 0.227 2.946 ( 0.000 0.000 -0.227) 0.227 3.338 ( 0.000 0.000 4.272) 4.272 3.338 ( 0.000 0.000 4.272) 4.272 3.754 ( 0.000 0.000 3.166) 3.166 3.754 ( 0.000 0.000 3.166) 3.166 3.856 ( 0.000 0.000 3.551) 3.551 3.856 ( 0.000 0.000 3.551) 3.551 4.113 ( 0.000 0.000 -3.878) 3.878 4.113 ( 0.000 0.000 -3.878) 3.878 4.224 ( 0.000 0.000 -2.079) 2.079 4.224 ( 0.000 0.000 -2.079) 2.079 4.427 ( -0.000 -0.000 0.147) 0.147 4.427 ( 0.000 0.000 0.147) 0.147 5.338 ( -0.000 -0.000 7.746) 7.746 5.338 ( 0.000 0.000 7.746) 7.746 5.492 ( 0.000 0.000 14.910) 14.910 5.492 ( 0.000 0.000 14.910) 14.910 5.675 ( -0.000 -0.000 8.657) 8.657 5.675 ( 0.000 0.000 8.657) 8.657 5.967 ( -0.000 -0.000 -1.361) 1.361 5.967 ( 0.000 0.000 -1.361) 1.361 6.018 ( -0.000 -0.000 14.526) 14.526 6.018 ( 0.000 0.000 14.526) 14.526 6.684 ( 0.000 0.000 -9.109) 9.109 6.684 ( 0.000 0.000 -9.109) 9.109 6.960 ( 0.000 0.000 -6.911) 6.911 6.960 ( 0.000 0.000 -6.911) 6.911 7.040 ( 0.000 0.000 -10.250) 10.250 7.040 ( 0.000 0.000 -10.250) 10.250 9.072 ( 0.000 0.000 1.792) 1.792 9.072 ( 0.000 0.000 1.792) 1.792 9.539 ( 0.000 0.000 2.639) 2.639 9.539 ( 0.000 0.000 2.639) 2.639 11.310 ( 0.000 0.000 44.684) 44.684 11.310 ( 0.000 0.000 44.684) 44.684 12.922 ( 0.000 0.000 1.574) 1.574 12.922 ( 0.000 0.000 1.574) 1.574 13.241 ( 0.000 0.000 -21.191) 21.191 13.241 ( 0.000 0.000 -21.191) 21.191 13.393 ( 0.000 0.000 -15.579) 15.579 13.393 ( 0.000 0.000 -15.579) 15.579 ======================= Grid point 196 (41/50) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -0.000 -0.000 7.031) 7.031 0.907 ( -0.000 0.000 7.031) 7.031 1.315 ( -0.000 0.000 -6.396) 6.396 1.315 ( 0.000 0.000 -6.396) 6.396 1.433 ( 0.000 0.000 10.988) 10.988 1.559 ( 0.000 0.000 -1.709) 1.709 1.559 ( 0.000 0.000 -1.709) 1.709 1.627 ( -0.000 -0.000 -7.677) 7.677 1.627 ( 0.000 0.000 -3.794) 3.794 1.627 ( -0.000 -0.000 -4.719) 4.719 1.695 ( 0.000 0.000 8.743) 8.743 1.885 ( 0.000 0.000 -10.929) 10.929 2.272 ( 0.000 0.000 0.309) 0.309 2.272 ( -0.000 0.000 0.309) 0.309 2.289 ( 0.000 0.000 17.957) 17.957 2.572 ( 0.000 0.000 -10.608) 10.608 2.670 ( -0.000 -0.000 12.962) 12.962 2.900 ( 0.000 0.000 -10.917) 10.917 3.061 ( 0.000 0.000 0.397) 0.397 3.061 ( 0.000 0.000 0.397) 0.397 3.328 ( 0.000 0.000 2.871) 2.871 3.425 ( 0.000 0.000 -6.684) 6.684 3.465 ( -0.000 -0.000 0.509) 0.509 3.465 ( 0.000 0.000 0.509) 0.509 3.712 ( 0.000 0.000 2.808) 2.808 3.790 ( 0.000 0.000 -4.852) 4.852 3.866 ( -0.000 0.000 -1.622) 1.622 3.866 ( -0.000 0.000 -1.622) 1.622 3.933 ( 0.000 -0.000 2.491) 2.491 3.982 ( 0.000 0.000 -2.359) 2.359 4.309 ( 0.000 0.000 8.345) 8.345 4.482 ( 0.000 0.000 -9.339) 9.339 5.069 ( 0.000 0.000 2.015) 2.015 5.069 ( -0.000 0.000 2.015) 2.015 5.150 ( 0.000 0.000 1.761) 1.761 5.156 ( -0.000 -0.000 0.976) 0.976 5.652 ( -0.000 0.000 1.120) 1.120 5.652 ( 0.000 0.000 1.120) 1.120 5.740 ( -0.000 0.000 15.977) 15.977 6.040 ( 0.000 0.000 -14.968) 14.968 6.076 ( 0.000 0.000 15.629) 15.629 6.076 ( 0.000 0.000 15.629) 15.629 6.605 ( -0.000 0.000 -12.588) 12.588 6.605 ( -0.000 -0.000 -12.588) 12.588 6.713 ( 0.000 0.000 13.239) 13.239 6.940 ( -0.000 -0.000 -10.053) 10.053 8.260 ( -0.000 0.000 3.789) 3.789 8.322 ( 0.000 0.000 -2.859) 2.859 9.154 ( -0.000 -0.000 2.473) 2.473 9.154 ( 0.000 -0.000 2.473) 2.473 9.417 ( 0.000 0.000 -0.162) 0.162 9.417 ( -0.000 -0.000 -0.162) 0.162 11.799 ( -0.000 0.000 38.871) 38.871 12.492 ( -0.000 0.000 -31.847) 31.847 12.940 ( 0.000 0.000 -0.345) 0.345 12.940 ( -0.000 0.000 -0.345) 0.345 12.978 ( -0.000 0.000 -2.120) 2.120 12.978 ( -0.000 0.000 -2.120) 2.120 13.193 ( 0.000 0.000 12.618) 12.618 13.446 ( 0.000 0.000 -13.130) 13.130 ======================= Grid point 197 (42/50) ======================= q-point: ( 0.17 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 2.165 0.000 6.248) 6.613 1.010 ( 7.135 0.000 6.323) 9.534 1.273 ( -3.699 0.000 -3.510) 5.100 1.287 ( -2.414 0.000 -5.557) 6.059 1.456 ( 0.989 0.000 3.790) 3.917 1.533 ( -1.837 0.000 -3.886) 4.298 1.593 ( 2.692 0.000 0.110) 2.694 1.633 ( 1.277 0.000 -4.117) 4.310 1.670 ( 7.305 0.000 1.700) 7.500 1.753 ( 5.111 0.000 7.859) 9.374 1.771 ( 10.075 0.000 -6.555) 12.020 1.939 ( 4.893 0.000 -10.987) 12.027 2.157 ( -5.602 0.000 7.165) 9.095 2.229 ( -3.819 0.000 0.780) 3.898 2.369 ( 1.089 0.000 6.107) 6.203 2.615 ( 5.148 0.000 -6.222) 8.075 2.675 ( -0.524 0.000 11.736) 11.747 2.908 ( 0.860 0.000 -9.689) 9.727 2.962 ( -6.629 0.000 -0.519) 6.650 3.067 ( 0.038 0.000 1.110) 1.111 3.346 ( 0.369 0.000 1.447) 1.493 3.441 ( 1.036 0.000 -2.628) 2.825 3.477 ( 1.138 0.000 -1.617) 1.977 3.528 ( 6.097 0.000 1.439) 6.264 3.728 ( 1.259 0.000 2.506) 2.804 3.824 ( -3.894 0.000 -0.914) 4.000 3.831 ( 3.303 0.000 -4.036) 5.216 3.925 ( 1.339 0.000 1.205) 1.801 3.976 ( 1.403 0.000 -2.097) 2.524 4.002 ( 7.522 0.000 -1.924) 7.764 4.379 ( 6.062 0.000 6.553) 8.927 4.534 ( 4.864 0.000 -8.151) 9.492 5.049 ( -0.824 0.000 2.827) 2.944 5.123 ( -2.159 0.000 1.452) 2.602 5.208 ( 12.571 0.000 2.149) 12.753 5.320 ( 14.068 0.000 3.297) 14.449 5.504 ( -10.609 0.000 11.615) 15.731 5.696 ( 3.899 0.000 1.419) 4.149 5.807 ( 6.828 0.000 -0.462) 6.843 5.882 ( -6.799 0.000 -6.022) 9.083 6.068 ( -0.473 0.000 14.794) 14.802 6.298 ( 11.354 0.000 7.147) 13.416 6.507 ( -7.956 0.000 -3.955) 8.885 6.691 ( 7.139 0.000 -9.762) 12.094 6.719 ( -0.719 0.000 4.222) 4.282 6.895 ( -4.295 0.000 -9.373) 10.311 8.029 ( -21.114 0.000 2.409) 21.251 8.165 ( -13.353 0.000 -1.672) 13.457 9.153 ( 0.023 0.000 2.193) 2.194 9.267 ( 8.365 0.000 2.204) 8.651 9.382 ( -3.190 0.000 -0.105) 3.191 9.444 ( 2.311 0.000 -0.124) 2.314 11.841 ( 4.298 0.000 38.635) 38.873 12.528 ( 3.498 0.000 -31.385) 31.580 12.831 ( -10.348 0.000 10.725) 14.903 12.937 ( -0.196 0.000 -0.444) 0.485 12.970 ( -0.701 0.000 -1.978) 2.099 13.004 ( 2.677 0.000 -1.601) 3.119 13.170 ( -2.735 0.000 1.900) 3.330 13.373 ( -6.276 0.000 -13.105) 14.530 ======================= Grid point 198 (43/50) ======================= q-point: ( 0.33 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 3.839 0.000 4.274) 5.745 1.121 ( 3.617 0.000 4.088) 5.458 1.181 ( -4.935 0.000 -0.544) 4.965 1.231 ( -2.791 0.000 -3.043) 4.129 1.469 ( 0.600 0.000 -1.642) 1.749 1.504 ( -1.120 0.000 -3.523) 3.696 1.640 ( 2.139 0.000 -0.177) 2.146 1.678 ( 1.837 0.000 -1.814) 2.582 1.827 ( 7.387 0.000 2.206) 7.709 1.872 ( 5.783 0.000 7.340) 9.345 2.018 ( 9.207 0.000 -1.752) 9.372 2.055 ( -4.153 0.000 5.976) 7.277 2.063 ( 6.636 0.000 -9.754) 11.797 2.154 ( 0.391 0.000 1.039) 1.110 2.325 ( -4.553 0.000 -2.229) 5.069 2.596 ( -7.745 0.000 6.591) 10.170 2.770 ( 8.831 0.000 0.948) 8.882 2.877 ( -1.045 0.000 -0.504) 1.160 2.923 ( -0.073 0.000 -5.349) 5.350 3.041 ( -2.992 0.000 2.241) 3.738 3.353 ( 1.077 0.000 -0.529) 1.200 3.445 ( -1.251 0.000 -1.991) 2.351 3.510 ( 2.765 0.000 -0.547) 2.818 3.686 ( 8.128 0.000 2.438) 8.485 3.720 ( -5.988 0.000 -0.170) 5.991 3.761 ( 1.761 0.000 1.957) 2.633 3.861 ( -0.037 0.000 -0.850) 0.850 3.945 ( -0.580 0.000 -2.009) 2.091 4.013 ( 3.680 0.000 2.149) 4.262 4.142 ( 2.135 0.000 -4.044) 4.573 4.523 ( 7.372 0.000 2.824) 7.894 4.641 ( 3.941 0.000 -4.294) 5.828 5.067 ( 4.382 0.000 5.197) 6.798 5.118 ( 2.159 0.000 0.456) 2.207 5.317 ( -6.408 0.000 9.261) 11.262 5.520 ( 16.103 0.000 2.330) 16.270 5.533 ( -6.414 0.000 -1.085) 6.505 5.783 ( 3.619 0.000 1.978) 4.124 5.825 ( 16.353 0.000 -4.172) 16.877 6.074 ( 1.342 0.000 12.350) 12.423 6.132 ( 19.428 0.000 2.010) 19.532 6.316 ( -10.110 0.000 2.099) 10.326 6.437 ( 1.403 0.000 0.875) 1.654 6.678 ( -2.460 0.000 -2.615) 3.590 6.781 ( -6.256 0.000 -7.539) 9.797 6.851 ( 6.529 0.000 -3.209) 7.275 7.530 ( -23.492 0.000 0.709) 23.502 7.807 ( -20.378 0.000 -1.421) 20.428 9.164 ( 1.328 0.000 1.480) 1.988 9.299 ( -4.553 0.000 0.132) 4.555 9.420 ( 5.857 0.000 1.793) 6.125 9.491 ( 1.742 0.000 0.182) 1.751 11.981 ( 9.564 0.000 37.390) 38.594 12.542 ( -14.105 0.000 20.615) 24.978 12.652 ( 5.941 0.000 -24.784) 25.486 12.934 ( -0.023 0.000 -0.726) 0.726 12.953 ( -0.873 0.000 -1.608) 1.829 13.042 ( -7.230 0.000 -13.389) 15.216 13.084 ( 2.080 0.000 -5.724) 6.090 13.248 ( -4.906 0.000 -7.081) 8.615 ======================= Grid point 199 (44/50) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( -4.757 0.000 1.875) 5.113 1.081 ( 4.757 0.000 1.875) 5.113 1.178 ( -2.456 0.000 0.588) 2.525 1.178 ( 2.456 0.000 0.588) 2.525 1.484 ( -0.835 0.000 -3.006) 3.120 1.484 ( 0.835 0.000 -3.006) 3.120 1.681 ( -1.436 0.000 -0.699) 1.597 1.681 ( 1.436 0.000 -0.699) 1.597 1.970 ( -6.449 0.000 1.257) 6.570 1.970 ( 6.449 0.000 1.257) 6.570 1.973 ( -4.132 0.000 6.786) 7.945 1.973 ( 4.132 0.000 6.786) 7.945 2.205 ( -6.756 0.000 -7.158) 9.843 2.205 ( 6.756 0.000 -7.158) 9.843 2.376 ( -13.124 0.000 2.278) 13.320 2.376 ( 13.124 0.000 2.278) 13.320 2.897 ( -2.030 0.000 -1.727) 2.666 2.897 ( 2.030 0.000 -1.727) 2.666 2.938 ( -6.969 0.000 2.719) 7.481 2.938 ( 6.969 0.000 2.719) 7.481 3.397 ( -2.816 0.000 -1.672) 3.275 3.397 ( 2.816 0.000 -1.672) 3.275 3.597 ( -5.519 0.000 -0.055) 5.519 3.597 ( 5.519 0.000 -0.055) 5.519 3.785 ( -0.355 0.000 2.182) 2.211 3.785 ( 0.355 0.000 2.182) 2.211 3.894 ( -3.843 0.000 -1.249) 4.041 3.894 ( 3.843 0.000 -1.249) 4.041 4.097 ( -4.244 0.000 0.831) 4.325 4.097 ( 4.244 0.000 0.831) 4.325 4.646 ( -3.592 0.000 -0.405) 3.614 4.646 ( 3.592 0.000 -0.405) 3.614 5.167 ( -2.836 0.000 1.358) 3.145 5.167 ( 2.836 0.000 1.358) 3.145 5.309 ( -10.145 0.000 2.301) 10.402 5.309 ( 10.145 0.000 2.301) 10.402 5.776 ( -6.581 0.000 2.059) 6.895 5.776 ( 6.581 0.000 2.059) 6.895 6.137 ( -5.952 0.000 7.948) 9.929 6.137 ( 5.952 0.000 7.948) 9.929 6.212 ( -14.860 0.000 0.976) 14.892 6.212 ( 14.860 0.000 0.976) 14.892 6.675 ( -3.012 0.000 -6.042) 6.751 6.675 ( 3.012 0.000 -6.042) 6.751 6.680 ( -22.714 0.000 -0.623) 22.723 6.680 ( 22.714 0.000 -0.623) 22.723 7.419 ( -13.826 0.000 -1.517) 13.908 7.419 ( 13.826 0.000 -1.517) 13.908 9.213 ( -3.493 0.000 0.678) 3.558 9.213 ( 3.493 0.000 0.678) 3.558 9.496 ( -1.569 0.000 0.999) 1.860 9.496 ( 1.569 0.000 0.999) 1.860 12.230 ( -14.437 0.000 33.605) 36.575 12.230 ( 14.437 0.000 33.605) 36.575 12.834 ( -10.477 0.000 -25.663) 27.719 12.834 ( 10.477 0.000 -25.663) 27.719 12.939 ( -0.483 0.000 -1.144) 1.242 12.939 ( 0.483 0.000 -1.144) 1.242 13.162 ( -3.984 0.000 -4.056) 5.685 13.162 ( 3.984 0.000 -4.056) 5.685 ======================= Grid point 204 (45/50) ======================= q-point: ( 0.17 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 0.898 0.898 5.354) 5.502 1.040 ( 3.421 3.421 2.183) 5.308 1.231 ( -1.372 -1.372 0.595) 2.030 1.327 ( 1.527 1.527 -6.177) 6.543 1.493 ( 1.547 1.547 1.877) 2.883 1.516 ( -0.594 -0.594 -0.540) 0.998 1.659 ( 3.319 3.319 -1.887) 5.059 1.660 ( 3.259 3.259 -3.472) 5.770 1.714 ( 5.715 5.715 4.233) 9.123 1.784 ( 3.047 3.047 8.463) 9.496 1.846 ( 7.599 7.599 -6.989) 12.819 1.980 ( 3.775 3.775 -11.194) 12.402 2.101 ( -4.303 -4.303 8.111) 10.140 2.188 ( -2.878 -2.878 -1.687) 4.406 2.443 ( 3.433 3.433 7.341) 8.801 2.563 ( -1.649 -1.649 -1.392) 2.716 2.729 ( 2.649 2.649 6.720) 7.694 2.909 ( 0.221 0.221 -9.219) 9.225 2.975 ( -2.709 -2.709 0.080) 3.832 2.980 ( -2.324 -2.324 0.019) 3.286 3.384 ( 1.474 1.474 2.277) 3.087 3.452 ( 0.921 0.921 -4.522) 4.706 3.533 ( 3.030 3.030 1.037) 4.409 3.534 ( 3.538 3.538 1.003) 5.104 3.759 ( 1.924 1.924 3.984) 4.825 3.856 ( 2.509 2.509 -5.479) 6.528 3.896 ( 0.700 0.700 0.931) 1.359 3.936 ( 2.107 2.107 -3.673) 4.730 3.954 ( 0.828 0.828 0.938) 1.500 3.977 ( -0.304 -0.304 -1.460) 1.521 4.472 ( 7.555 7.555 4.877) 11.745 4.591 ( 4.782 4.782 -6.862) 9.634 5.147 ( 3.780 3.780 2.120) 5.751 5.167 ( 4.393 4.393 0.298) 6.219 5.270 ( 2.536 2.536 11.726) 12.263 5.334 ( 7.985 7.985 1.936) 11.457 5.458 ( -1.926 -1.926 7.907) 8.363 5.649 ( -5.765 -5.765 -6.307) 10.308 5.807 ( 3.618 3.618 3.972) 6.478 5.848 ( 2.525 2.525 -0.037) 3.572 6.207 ( 0.924 0.924 6.084) 6.223 6.277 ( 3.269 3.269 3.920) 6.062 6.518 ( -1.036 -1.036 8.492) 8.618 6.696 ( 3.341 3.341 -11.161) 12.120 6.733 ( 0.045 0.045 -0.959) 0.961 6.851 ( -4.128 -4.128 -8.824) 10.580 7.894 ( -15.129 -15.129 4.208) 21.806 7.970 ( -14.711 -14.711 -3.803) 21.149 9.221 ( 0.714 0.714 2.066) 2.300 9.226 ( 0.933 0.933 1.488) 1.988 9.422 ( 1.166 1.166 0.980) 1.918 9.438 ( 1.662 1.662 -0.641) 2.436 11.874 ( 3.377 3.377 38.512) 38.807 12.556 ( 2.863 2.863 -31.172) 31.433 12.731 ( -9.489 -9.489 18.387) 22.763 12.923 ( -0.973 -0.973 -2.909) 3.218 12.979 ( 0.185 0.185 0.139) 0.296 13.013 ( 1.665 1.665 -3.406) 4.140 13.171 ( -0.689 -0.689 -2.068) 2.286 13.301 ( -6.219 -6.219 -13.894) 16.444 ======================= Grid point 205 (46/50) ======================= q-point: ( 0.33 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 0.335 -2.595 1.778) 3.164 1.049 ( -2.091 -4.700 -3.707) 6.341 1.251 ( 2.529 7.041 5.833) 9.487 1.337 ( -0.651 6.899 -1.683) 7.131 1.497 ( -0.088 1.177 -0.320) 1.223 1.510 ( -0.215 0.095 -0.663) 0.704 1.703 ( 1.624 5.471 -1.751) 5.970 1.721 ( 1.922 4.775 -2.570) 5.753 1.851 ( 4.532 1.581 5.989) 7.675 1.891 ( 7.672 2.637 6.297) 10.270 2.014 ( -3.889 -2.980 7.860) 9.262 2.066 ( 8.872 4.045 -3.572) 10.385 2.086 ( 6.938 2.472 -9.069) 11.683 2.133 ( 0.709 -1.094 -3.053) 3.320 2.394 ( -5.696 5.462 0.111) 7.892 2.578 ( -2.962 -2.066 5.676) 6.728 2.773 ( 4.042 0.331 1.866) 4.464 2.899 ( -0.909 1.379 -0.488) 1.722 2.917 ( 0.101 -0.597 -5.135) 5.171 2.983 ( -1.127 -4.329 1.110) 4.609 3.387 ( 0.052 2.432 0.557) 2.496 3.457 ( -1.129 0.461 -2.415) 2.706 3.573 ( 3.066 6.077 0.712) 6.844 3.694 ( 8.593 0.966 1.901) 8.854 3.769 ( -3.175 3.494 2.206) 5.211 3.818 ( -2.009 5.683 -0.019) 6.028 3.882 ( -0.105 2.091 -1.516) 2.584 3.945 ( -0.757 0.331 -1.795) 1.976 4.001 ( 4.093 -1.089 2.288) 4.814 4.106 ( 5.829 -3.089 -4.284) 7.866 4.592 ( 2.332 5.050 1.212) 5.693 4.665 ( 1.643 1.546 -1.505) 2.712 5.173 ( 3.550 8.576 5.444) 10.760 5.214 ( 2.107 7.886 0.339) 8.169 5.330 ( 0.219 1.391 9.411) 9.515 5.504 ( -5.979 -1.559 -1.588) 6.380 5.551 ( 12.571 3.360 1.379) 13.085 5.693 ( 18.266 -4.500 0.415) 18.817 5.835 ( 1.200 4.278 2.618) 5.158 6.064 ( 12.344 -2.593 5.512) 13.765 6.197 ( 2.210 1.307 3.124) 4.044 6.240 ( -6.585 -3.654 1.657) 7.711 6.527 ( 1.002 5.716 5.705) 8.138 6.686 ( -2.407 1.465 -5.657) 6.320 6.743 ( -5.640 -3.600 -7.159) 9.799 6.839 ( 7.099 -1.178 -4.084) 8.274 7.452 ( -22.789 -7.473 1.011) 24.004 7.650 ( -17.369 -14.306 -2.106) 22.600 9.181 ( -0.876 0.755 1.358) 1.784 9.247 ( -2.109 -3.989 0.731) 4.571 9.459 ( 3.247 2.899 1.380) 4.567 9.494 ( 2.189 0.759 0.055) 2.318 11.988 ( 7.949 0.847 37.606) 38.446 12.478 ( -13.872 -6.222 27.533) 31.451 12.652 ( 6.131 0.548 -29.021) 29.667 12.898 ( -1.918 -2.511 -8.122) 8.715 12.970 ( -0.565 1.349 0.156) 1.471 13.063 ( -0.760 0.640 -5.674) 5.760 13.093 ( -3.381 1.050 -10.398) 10.984 13.199 ( -2.702 -4.080 -7.081) 8.608 ======================= Grid point 206 (47/50) ======================= q-point: (-0.50 0.17 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( -1.815 -5.340 -1.746) 5.904 1.003 ( 1.815 -5.340 -1.746) 5.904 1.304 ( -2.358 8.994 2.895) 9.739 1.304 ( 2.358 8.994 2.895) 9.739 1.503 ( -0.446 0.454 -0.509) 0.815 1.503 ( 0.446 0.454 -0.509) 0.815 1.730 ( -0.761 5.113 -2.192) 5.615 1.730 ( 0.761 5.113 -2.192) 5.615 1.934 ( -3.715 -1.512 7.259) 8.294 1.934 ( 3.715 -1.512 7.259) 8.294 2.024 ( -4.850 2.643 0.705) 5.568 2.024 ( 4.850 2.643 0.705) 5.568 2.225 ( -6.077 2.495 -5.351) 8.473 2.225 ( 6.077 2.495 -5.351) 8.473 2.403 ( -11.253 2.465 1.412) 11.606 2.403 ( 11.253 2.465 1.412) 11.606 2.883 ( -3.915 -2.462 -0.394) 4.642 2.883 ( 3.915 -2.462 -0.394) 4.642 2.927 ( -3.009 -0.086 0.845) 3.127 2.927 ( 3.009 -0.086 0.845) 3.127 3.414 ( -2.370 1.025 -0.935) 2.746 3.414 ( 2.370 1.025 -0.935) 2.746 3.658 ( -5.244 6.046 0.239) 8.007 3.658 ( 5.244 6.046 0.239) 8.007 3.811 ( -1.454 1.904 2.185) 3.243 3.811 ( 1.454 1.904 2.185) 3.243 3.902 ( -2.688 1.177 -1.703) 3.393 3.902 ( 2.688 1.177 -1.703) 3.393 4.105 ( -4.732 0.694 0.976) 4.882 4.105 ( 4.732 0.694 0.976) 4.882 4.641 ( -3.331 -1.208 -0.972) 3.674 4.641 ( 3.331 -1.208 -0.972) 3.674 5.250 ( -0.396 6.166 1.428) 6.341 5.250 ( 0.396 6.166 1.428) 6.341 5.364 ( -5.557 6.823 3.617) 9.514 5.364 ( 5.557 6.823 3.617) 9.514 5.791 ( -7.394 1.822 2.466) 8.004 5.791 ( 7.394 1.822 2.466) 8.004 6.013 ( -11.217 -6.647 3.634) 13.535 6.013 ( 11.217 -6.647 3.634) 13.535 6.249 ( -5.902 -0.931 5.088) 7.848 6.249 ( 5.902 -0.931 5.088) 7.848 6.640 ( -5.512 -2.041 -5.140) 7.808 6.640 ( 5.512 -2.041 -5.140) 7.808 6.739 ( -14.738 4.109 -2.391) 15.486 6.739 ( 14.738 4.109 -2.391) 15.486 7.316 ( -11.932 -9.623 -1.748) 15.428 7.316 ( 11.932 -9.623 -1.748) 15.428 9.194 ( -2.101 -1.970 0.841) 3.000 9.194 ( 2.101 -1.970 0.841) 3.000 9.509 ( -0.961 1.368 0.847) 1.874 9.509 ( 0.961 1.368 0.847) 1.874 12.200 ( -12.521 -2.687 34.591) 36.885 12.200 ( 12.521 -2.687 34.591) 36.885 12.801 ( -7.570 -2.183 -24.727) 25.952 12.801 ( 7.570 -2.183 -24.727) 25.952 12.974 ( -1.640 2.137 -1.675) 3.172 12.974 ( 1.640 2.137 -1.675) 3.172 13.145 ( -3.006 -1.257 -5.404) 6.310 13.145 ( 3.006 -1.257 -5.404) 6.310 ======================= Grid point 212 (48/50) ======================= q-point: ( 0.33 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( -2.406 -2.406 -1.334) 3.655 0.955 ( -3.945 -3.945 -4.912) 7.434 1.395 ( 5.500 5.500 5.768) 9.684 1.436 ( 2.363 2.363 -1.409) 3.627 1.496 ( -0.797 -0.797 -0.436) 1.209 1.508 ( 0.157 0.157 2.318) 2.329 1.817 ( 3.596 3.596 -2.505) 5.670 1.819 ( 3.781 3.781 -2.156) 5.765 1.875 ( 1.286 1.286 10.015) 10.179 1.950 ( -2.622 -2.622 9.173) 9.894 1.987 ( 5.069 5.069 3.437) 7.950 2.094 ( -1.084 -1.084 -5.068) 5.294 2.177 ( 6.234 6.234 -4.861) 10.067 2.227 ( 10.167 10.167 -5.228) 15.299 2.465 ( -2.574 -2.574 5.717) 6.778 2.545 ( 1.486 1.486 -1.763) 2.743 2.765 ( -1.526 -1.526 4.216) 4.736 2.858 ( -3.344 -3.344 -4.595) 6.594 2.926 ( 0.355 0.355 -0.341) 0.607 2.939 ( 0.010 0.010 -0.834) 0.835 3.411 ( -0.257 -0.257 2.100) 2.131 3.444 ( -1.478 -1.478 -1.298) 2.461 3.733 ( 4.853 4.853 1.208) 6.968 3.736 ( 6.119 6.119 0.983) 8.709 3.810 ( 0.513 0.513 4.248) 4.309 3.895 ( -0.843 -0.843 -3.740) 3.926 3.958 ( 3.405 3.405 2.879) 5.610 3.987 ( 2.301 2.301 1.103) 3.436 4.036 ( 2.343 2.343 -4.537) 5.619 4.038 ( 3.925 3.925 -2.685) 6.167 4.606 ( -5.053 -5.053 3.188) 7.825 4.658 ( -2.746 -2.746 -2.436) 4.584 5.329 ( 4.558 4.558 2.502) 6.914 5.332 ( 4.743 4.743 3.068) 7.376 5.435 ( 8.019 8.019 7.355) 13.516 5.531 ( 3.917 3.917 0.449) 5.558 5.696 ( 6.644 6.644 3.160) 9.914 5.712 ( 8.964 8.964 0.777) 12.700 5.966 ( 3.154 3.154 7.487) 8.715 6.021 ( 1.823 1.823 1.000) 2.765 6.149 ( -4.506 -4.506 4.747) 7.947 6.173 ( -0.991 -0.991 0.680) 1.557 6.580 ( -1.046 -1.046 -0.289) 1.507 6.643 ( -5.100 -5.100 -5.481) 9.058 6.779 ( 3.857 3.857 -2.506) 6.002 6.815 ( 2.164 2.164 -5.957) 6.697 7.231 ( -15.044 -15.044 2.336) 21.403 7.302 ( -15.935 -15.935 -4.919) 23.067 9.167 ( -2.353 -2.353 1.275) 3.563 9.170 ( -2.500 -2.500 0.880) 3.644 9.515 ( 2.377 2.377 1.308) 3.607 9.528 ( 1.925 1.925 -0.016) 2.723 12.029 ( 3.520 3.520 37.655) 37.983 12.312 ( -9.076 -9.076 33.021) 35.428 12.687 ( 2.920 2.920 -29.724) 30.009 12.844 ( -3.075 -3.075 -17.955) 18.475 12.985 ( 0.050 0.050 3.376) 3.377 13.051 ( -3.406 -3.406 -3.037) 5.694 13.099 ( 1.176 1.176 -8.510) 8.671 13.147 ( -0.459 -0.459 -9.322) 9.345 ======================= Grid point 213 (49/50) ======================= q-point: (-0.50 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( -0.910 -3.859 -3.627) 5.373 0.903 ( 0.910 -3.859 -3.627) 5.373 1.452 ( -0.610 3.421 -0.650) 3.536 1.452 ( 0.610 3.421 -0.650) 3.536 1.500 ( -1.159 1.042 4.051) 4.340 1.500 ( 1.159 1.042 4.051) 4.340 1.851 ( -0.403 5.070 -0.741) 5.140 1.851 ( 0.403 5.070 -0.741) 5.140 1.909 ( -1.706 -0.851 8.670) 8.877 1.909 ( 1.706 -0.851 8.670) 8.877 2.061 ( -2.320 0.911 -3.323) 4.154 2.061 ( 2.320 0.911 -3.323) 4.154 2.324 ( -6.589 6.368 1.374) 9.266 2.324 ( 6.589 6.368 1.374) 9.266 2.472 ( -8.911 4.445 -2.096) 10.176 2.472 ( 8.911 4.445 -2.096) 10.176 2.790 ( -3.830 -6.273 -0.481) 7.366 2.790 ( 3.830 -6.273 -0.481) 7.366 2.935 ( -0.502 0.471 -0.297) 0.750 2.935 ( 0.502 0.471 -0.297) 0.750 3.413 ( -1.062 -1.113 0.811) 1.739 3.413 ( 1.062 -1.113 0.811) 1.739 3.792 ( -2.231 3.821 2.152) 4.920 3.792 ( 2.231 3.821 2.152) 4.920 3.849 ( -3.301 1.994 -0.343) 3.872 3.849 ( 3.301 1.994 -0.343) 3.872 3.982 ( -1.702 8.048 -1.296) 8.327 3.982 ( 1.702 8.048 -1.296) 8.327 4.122 ( -4.287 0.992 0.652) 4.448 4.122 ( 4.287 0.992 0.652) 4.448 4.558 ( -3.861 -7.083 -1.025) 8.132 4.558 ( 3.861 -7.083 -1.025) 8.132 5.379 ( -0.328 5.489 2.266) 5.947 5.379 ( 0.328 5.489 2.266) 5.947 5.563 ( -2.827 10.968 5.449) 12.569 5.563 ( 2.827 10.968 5.449) 12.569 5.858 ( -8.642 2.464 4.250) 9.941 5.858 ( 8.642 2.464 4.250) 9.941 5.931 ( -9.523 -0.396 1.696) 9.681 5.931 ( 9.523 -0.396 1.696) 9.681 6.193 ( -2.956 -2.143 4.389) 5.709 6.193 ( 2.956 -2.143 4.389) 5.709 6.572 ( -1.558 -4.222 -5.317) 6.966 6.572 ( 1.558 -4.222 -5.317) 6.966 6.832 ( -7.951 4.040 -3.033) 9.420 6.832 ( 7.951 4.040 -3.033) 9.420 7.064 ( -7.545 -13.592 -2.533) 15.751 7.064 ( 7.545 -13.592 -2.533) 15.751 9.139 ( -0.355 -2.859 1.061) 3.070 9.139 ( 0.355 -2.859 1.061) 3.070 9.546 ( -0.381 1.910 0.653) 2.055 9.546 ( 0.381 1.910 0.653) 2.055 12.139 ( -7.238 -2.647 36.337) 37.145 12.139 ( 7.238 -2.647 36.337) 37.145 12.765 ( -4.372 -1.195 -27.239) 27.613 12.765 ( 4.372 -1.195 -27.239) 27.613 12.993 ( -1.354 -0.288 3.011) 3.314 12.993 ( 1.354 -0.288 3.011) 3.314 13.132 ( -1.348 0.123 -9.256) 9.354 13.132 ( 1.348 0.123 -9.256) 9.354 ======================= Grid point 223 (50/50) ======================= q-point: (-0.50 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 0.000 0.000 -4.116) 4.116 0.862 ( 0.000 0.000 -4.116) 4.116 1.462 ( -0.000 -0.000 -2.634) 2.634 1.462 ( 0.000 0.000 -2.634) 2.634 1.534 ( 0.000 0.000 5.653) 5.653 1.534 ( 0.000 0.000 5.653) 5.653 1.890 ( 0.000 0.000 11.820) 11.820 1.890 ( 0.000 0.000 11.820) 11.820 1.914 ( 0.000 0.000 -2.447) 2.447 1.914 ( 0.000 0.000 -2.447) 2.447 2.069 ( 0.000 0.000 -4.652) 4.652 2.069 ( 0.000 0.000 -4.652) 4.652 2.401 ( 0.000 0.000 6.973) 6.973 2.401 ( 0.000 0.000 6.973) 6.973 2.572 ( -0.000 -0.000 -8.394) 8.394 2.572 ( 0.000 0.000 -8.394) 8.394 2.670 ( 0.000 0.000 0.910) 0.910 2.670 ( 0.000 0.000 0.910) 0.910 2.940 ( 0.000 0.000 -0.241) 0.241 2.940 ( 0.000 0.000 -0.241) 0.241 3.395 ( 0.000 0.000 1.489) 1.489 3.395 ( 0.000 0.000 1.489) 1.489 3.817 ( 0.000 0.000 3.191) 3.191 3.817 ( 0.000 0.000 3.191) 3.191 3.871 ( 0.000 0.000 -1.860) 1.860 3.871 ( 0.000 0.000 -1.860) 1.860 4.101 ( 0.000 0.000 2.465) 2.465 4.101 ( 0.000 0.000 2.465) 2.465 4.168 ( 0.000 0.000 -3.576) 3.576 4.168 ( 0.000 0.000 -3.576) 3.576 4.431 ( -0.000 -0.000 0.146) 0.146 4.431 ( 0.000 0.000 0.146) 0.146 5.431 ( -0.000 -0.000 2.342) 2.342 5.431 ( 0.000 0.000 2.342) 2.342 5.756 ( -0.000 -0.000 9.244) 9.244 5.756 ( 0.000 0.000 9.244) 9.244 5.826 ( -0.000 -0.000 6.527) 6.527 5.826 ( 0.000 0.000 6.527) 6.527 5.923 ( 0.000 0.000 -3.425) 3.425 5.923 ( 0.000 0.000 -3.425) 3.425 6.216 ( 0.000 0.000 5.325) 5.325 6.216 ( 0.000 0.000 5.325) 5.325 6.518 ( 0.000 0.000 -6.302) 6.302 6.518 ( 0.000 0.000 -6.302) 6.302 6.866 ( -0.000 -0.000 -2.116) 2.116 6.866 ( 0.000 0.000 -2.116) 2.116 6.891 ( 0.000 0.000 -4.677) 4.677 6.891 ( 0.000 0.000 -4.677) 4.677 9.105 ( 0.000 0.000 1.137) 1.137 9.105 ( 0.000 0.000 1.137) 1.137 9.569 ( 0.000 0.000 0.595) 0.595 9.569 ( 0.000 0.000 0.595) 0.595 12.110 ( 0.000 0.000 37.123) 37.123 12.110 ( 0.000 0.000 37.123) 37.123 12.753 ( 0.000 0.000 -28.961) 28.961 12.753 ( 0.000 0.000 -28.961) 28.961 12.985 ( 0.000 0.000 5.215) 5.215 12.985 ( 0.000 0.000 5.215) 5.215 13.137 ( 0.000 0.000 -10.497) 10.497 13.137 ( 0.000 0.000 -10.497) 10.497 =================== 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 3/19440 10.0 105.882 105.882 159.072 -0.000 -0.000 0.000 3/19440 20.0 26.343 26.343 46.574 -0.000 -0.000 0.000 3/19440 30.0 11.429 11.429 21.936 -0.000 -0.000 0.000 3/19440 40.0 6.516 6.516 12.957 -0.000 -0.000 0.000 3/19440 50.0 4.360 4.360 8.807 -0.000 -0.000 0.000 3/19440 60.0 3.226 3.226 6.568 -0.000 -0.000 0.000 3/19440 70.0 2.553 2.553 5.225 -0.000 -0.000 0.000 3/19440 80.0 2.115 2.115 4.356 -0.000 -0.000 0.000 3/19440 90.0 1.810 1.810 3.760 -0.000 -0.000 0.000 3/19440 100.0 1.587 1.587 3.331 -0.000 -0.000 0.000 3/19440 110.0 1.417 1.417 3.010 -0.000 -0.000 0.000 3/19440 120.0 1.283 1.283 2.761 -0.000 -0.000 0.000 3/19440 130.0 1.174 1.174 2.562 -0.000 -0.000 0.000 3/19440 140.0 1.084 1.084 2.398 -0.000 -0.000 0.000 3/19440 150.0 1.008 1.008 2.259 -0.000 -0.000 0.000 3/19440 160.0 0.943 0.943 2.139 -0.000 -0.000 0.000 3/19440 170.0 0.886 0.886 2.034 -0.000 -0.000 0.000 3/19440 180.0 0.836 0.836 1.941 -0.000 -0.000 0.000 3/19440 190.0 0.792 0.792 1.857 -0.000 -0.000 0.000 3/19440 200.0 0.753 0.753 1.781 -0.000 -0.000 0.000 3/19440 210.0 0.717 0.717 1.712 -0.000 -0.000 0.000 3/19440 220.0 0.685 0.685 1.648 -0.000 -0.000 0.000 3/19440 230.0 0.656 0.656 1.588 -0.000 -0.000 0.000 3/19440 240.0 0.629 0.629 1.533 -0.000 -0.000 0.000 3/19440 250.0 0.604 0.604 1.482 -0.000 -0.000 0.000 3/19440 260.0 0.581 0.581 1.434 -0.000 -0.000 0.000 3/19440 270.0 0.560 0.560 1.389 -0.000 -0.000 0.000 3/19440 280.0 0.541 0.541 1.347 -0.000 -0.000 0.000 3/19440 290.0 0.522 0.522 1.307 -0.000 -0.000 0.000 3/19440 300.0 0.505 0.505 1.269 -0.000 -0.000 0.000 3/19440 310.0 0.489 0.489 1.234 -0.000 -0.000 0.000 3/19440 320.0 0.474 0.474 1.200 -0.000 -0.000 0.000 3/19440 330.0 0.460 0.460 1.168 -0.000 -0.000 0.000 3/19440 340.0 0.447 0.447 1.138 -0.000 -0.000 0.000 3/19440 350.0 0.434 0.434 1.109 -0.000 -0.000 0.000 3/19440 360.0 0.423 0.423 1.081 -0.000 -0.000 0.000 3/19440 370.0 0.411 0.411 1.055 -0.000 -0.000 0.000 3/19440 380.0 0.401 0.401 1.030 -0.000 -0.000 0.000 3/19440 390.0 0.391 0.391 1.006 -0.000 -0.000 0.000 3/19440 400.0 0.381 0.381 0.983 -0.000 -0.000 0.000 3/19440 410.0 0.372 0.372 0.961 -0.000 -0.000 0.000 3/19440 420.0 0.363 0.363 0.940 -0.000 -0.000 0.000 3/19440 430.0 0.355 0.355 0.920 -0.000 -0.000 0.000 3/19440 440.0 0.347 0.347 0.901 -0.000 -0.000 0.000 3/19440 450.0 0.339 0.339 0.882 -0.000 -0.000 0.000 3/19440 460.0 0.332 0.332 0.864 -0.000 -0.000 0.000 3/19440 470.0 0.325 0.325 0.847 -0.000 -0.000 0.000 3/19440 480.0 0.318 0.318 0.831 -0.000 -0.000 0.000 3/19440 490.0 0.312 0.312 0.815 -0.000 -0.000 0.000 3/19440 500.0 0.306 0.306 0.800 -0.000 -0.000 0.000 3/19440 510.0 0.300 0.300 0.785 -0.000 -0.000 0.000 3/19440 520.0 0.294 0.294 0.771 -0.000 -0.000 0.000 3/19440 530.0 0.289 0.289 0.757 -0.000 -0.000 0.000 3/19440 540.0 0.283 0.283 0.744 -0.000 -0.000 0.000 3/19440 550.0 0.278 0.278 0.731 -0.000 -0.000 0.000 3/19440 560.0 0.273 0.273 0.719 -0.000 -0.000 0.000 3/19440 570.0 0.269 0.269 0.707 -0.000 -0.000 0.000 3/19440 580.0 0.264 0.264 0.695 -0.000 -0.000 0.000 3/19440 590.0 0.260 0.260 0.684 -0.000 -0.000 0.000 3/19440 600.0 0.255 0.255 0.673 -0.000 -0.000 0.000 3/19440 610.0 0.251 0.251 0.662 -0.000 -0.000 0.000 3/19440 620.0 0.247 0.247 0.652 -0.000 -0.000 0.000 3/19440 630.0 0.243 0.243 0.642 -0.000 -0.000 0.000 3/19440 640.0 0.240 0.240 0.633 -0.000 -0.000 0.000 3/19440 650.0 0.236 0.236 0.623 -0.000 -0.000 0.000 3/19440 660.0 0.232 0.232 0.614 -0.000 -0.000 0.000 3/19440 670.0 0.229 0.229 0.605 -0.000 -0.000 0.000 3/19440 680.0 0.226 0.226 0.597 -0.000 -0.000 0.000 3/19440 690.0 0.222 0.222 0.588 -0.000 -0.000 0.000 3/19440 700.0 0.219 0.219 0.580 -0.000 -0.000 0.000 3/19440 710.0 0.216 0.216 0.572 -0.000 -0.000 0.000 3/19440 720.0 0.213 0.213 0.565 -0.000 -0.000 0.000 3/19440 730.0 0.210 0.210 0.557 -0.000 -0.000 0.000 3/19440 740.0 0.207 0.207 0.550 -0.000 -0.000 0.000 3/19440 750.0 0.205 0.205 0.543 -0.000 -0.000 0.000 3/19440 760.0 0.202 0.202 0.536 -0.000 -0.000 0.000 3/19440 770.0 0.199 0.199 0.529 -0.000 -0.000 0.000 3/19440 780.0 0.197 0.197 0.523 -0.000 -0.000 0.000 3/19440 790.0 0.194 0.194 0.516 -0.000 -0.000 0.000 3/19440 800.0 0.192 0.192 0.510 -0.000 -0.000 0.000 3/19440 810.0 0.190 0.190 0.504 -0.000 -0.000 0.000 3/19440 820.0 0.187 0.187 0.498 -0.000 -0.000 0.000 3/19440 830.0 0.185 0.185 0.492 -0.000 -0.000 0.000 3/19440 840.0 0.183 0.183 0.486 -0.000 -0.000 0.000 3/19440 850.0 0.181 0.181 0.481 -0.000 -0.000 0.000 3/19440 860.0 0.179 0.179 0.475 -0.000 -0.000 0.000 3/19440 870.0 0.177 0.177 0.470 -0.000 -0.000 0.000 3/19440 880.0 0.175 0.175 0.465 -0.000 -0.000 0.000 3/19440 890.0 0.173 0.173 0.459 -0.000 -0.000 0.000 3/19440 900.0 0.171 0.171 0.454 -0.000 -0.000 0.000 3/19440 910.0 0.169 0.169 0.450 -0.000 -0.000 0.000 3/19440 920.0 0.167 0.167 0.445 -0.000 -0.000 0.000 3/19440 930.0 0.165 0.165 0.440 -0.000 -0.000 0.000 3/19440 940.0 0.164 0.164 0.435 -0.000 -0.000 0.000 3/19440 950.0 0.162 0.162 0.431 -0.000 -0.000 0.000 3/19440 960.0 0.160 0.160 0.427 -0.000 -0.000 0.000 3/19440 970.0 0.158 0.158 0.422 -0.000 -0.000 0.000 3/19440 980.0 0.157 0.157 0.418 -0.000 -0.000 0.000 3/19440 990.0 0.155 0.155 0.414 -0.000 -0.000 0.000 3/19440 1000.0 0.154 0.154 0.410 -0.000 -0.000 0.000 3/19440 Thermal conductivity related properties were written into "kappa-m669.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:18:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|