----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:20:48]------------------------- 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: [2 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.310417401126464 -7.333150495000000 0.000000000000000 b 5.310417401126464 7.333150495000000 0.000000000000000 c -5.070985411594059 0.000000000000000 6.581485973036868 Atomic positions (fractional): *1 Ba 0.98024089269442 0.01975910730558 0.25000000000000 137.327 2 Ba 0.01975910730558 0.98024089269442 0.75000000000000 137.327 *3 Sr 0.63059180104252 0.36940819895748 0.75000000000000 87.620 4 Sr 0.36940819895748 0.63059180104252 0.25000000000000 87.620 *5 I 0.62481980905260 0.74412212227269 0.74020149682624 126.904 *6 I 0.94139419867897 0.30216377905145 0.05837380306928 126.904 7 I 0.30216377905145 0.94139419867897 0.55837380306928 126.904 8 I 0.25587787772731 0.37518019094740 0.75979850317376 126.904 9 I 0.74412212227269 0.62481980905260 0.24020149682624 126.904 10 I 0.69783622094855 0.05860580132103 0.44162619693072 126.904 11 I 0.05860580132103 0.69783622094855 0.94162619693072 126.904 12 I 0.37518019094740 0.25587787772731 0.25979850317376 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.620834802252928 0.000000000000000 0.000000000000000 b 0.000000000000000 14.666300990000000 0.000000000000000 c -5.070985411594059 0.000000000000000 6.581485973036868 Atomic positions (fractional): *1 Ba 0.50000000000000 0.51975910730558 0.25000000000000 137.327 > 1 2 Ba 0.00000000000000 0.98024089269442 0.75000000000000 137.327 > 2 3 Ba 0.00000000000000 0.01975910730558 0.25000000000000 137.327 > 1 4 Ba 0.50000000000000 0.48024089269442 0.75000000000000 137.327 > 2 *5 Sr 0.50000000000000 0.86940819895748 0.75000000000000 87.620 > 3 6 Sr 0.00000000000000 0.63059180104252 0.25000000000000 87.620 > 4 7 Sr 0.00000000000000 0.36940819895748 0.75000000000000 87.620 > 3 8 Sr 0.50000000000000 0.13059180104252 0.25000000000000 87.620 > 4 *9 I 0.18447096566264 0.55965115661005 0.74020149682624 126.904 > 5 *10 I 0.62177898886521 0.68038479018624 0.05837380306928 126.904 > 6 11 I 0.12177898886521 0.81961520981376 0.55837380306928 126.904 > 7 12 I 0.81552903433736 0.55965115661005 0.75979850317376 126.904 > 8 13 I 0.68447096566264 0.94034884338995 0.24020149682624 126.904 > 9 14 I 0.37822101113479 0.68038479018624 0.44162619693072 126.904 > 10 15 I 0.87822101113479 0.81961520981376 0.94162619693072 126.904 > 11 16 I 0.31552903433736 0.94034884338995 0.25979850317376 126.904 > 12 17 I 0.68447096566264 0.05965115661005 0.74020149682624 126.904 > 5 18 I 0.12177898886521 0.18038479018624 0.05837380306928 126.904 > 6 19 I 0.62177898886521 0.31961520981376 0.55837380306928 126.904 > 7 20 I 0.31552903433736 0.05965115661005 0.75979850317376 126.904 > 8 21 I 0.18447096566264 0.44034884338995 0.24020149682624 126.904 > 9 22 I 0.87822101113479 0.18038479018624 0.44162619693072 126.904 > 10 23 I 0.37822101113479 0.31961520981376 0.94162619693072 126.904 > 11 24 I 0.81552903433736 0.44034884338995 0.25979850317376 126.904 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 21.241669604505855 0.000000000000000 0.000000000000000 b 0.000000000000000 14.666300990000000 0.000000000000000 c -10.141970823188117 0.000000000000000 13.162971946073736 Atomic positions (fractional): *1 Ba 0.25000000000000 0.51975910730558 0.12500000000000 137.327 > 1 2 Ba 0.75000000000000 0.51975910730558 0.12500000000000 137.327 > 1 3 Ba 0.25000000000000 0.51975910730558 0.62500000000000 137.327 > 1 4 Ba 0.75000000000000 0.51975910730558 0.62500000000000 137.327 > 1 5 Ba 0.00000000000000 0.98024089269442 0.37500000000000 137.327 > 2 6 Ba 0.50000000000000 0.98024089269442 0.37500000000000 137.327 > 2 7 Ba 0.00000000000000 0.98024089269442 0.87500000000000 137.327 > 2 8 Ba 0.50000000000000 0.98024089269442 0.87500000000000 137.327 > 2 9 Ba 0.00000000000000 0.01975910730558 0.12500000000000 137.327 > 1 10 Ba 0.50000000000000 0.01975910730558 0.12500000000000 137.327 > 1 11 Ba 0.00000000000000 0.01975910730558 0.62500000000000 137.327 > 1 12 Ba 0.50000000000000 0.01975910730558 0.62500000000000 137.327 > 1 13 Ba 0.25000000000000 0.48024089269442 0.37500000000000 137.327 > 2 14 Ba 0.75000000000000 0.48024089269442 0.37500000000000 137.327 > 2 15 Ba 0.25000000000000 0.48024089269442 0.87500000000000 137.327 > 2 16 Ba 0.75000000000000 0.48024089269442 0.87500000000000 137.327 > 2 *17 Sr 0.25000000000000 0.86940819895748 0.37500000000000 87.620 > 3 18 Sr 0.75000000000000 0.86940819895748 0.37500000000000 87.620 > 3 19 Sr 0.25000000000000 0.86940819895748 0.87500000000000 87.620 > 3 20 Sr 0.75000000000000 0.86940819895748 0.87500000000000 87.620 > 3 21 Sr 0.00000000000000 0.63059180104252 0.12500000000000 87.620 > 4 22 Sr 0.50000000000000 0.63059180104252 0.12500000000000 87.620 > 4 23 Sr 0.00000000000000 0.63059180104252 0.62500000000000 87.620 > 4 24 Sr 0.50000000000000 0.63059180104252 0.62500000000000 87.620 > 4 25 Sr 0.00000000000000 0.36940819895748 0.37500000000000 87.620 > 3 26 Sr 0.50000000000000 0.36940819895748 0.37500000000000 87.620 > 3 27 Sr 0.00000000000000 0.36940819895748 0.87500000000000 87.620 > 3 28 Sr 0.50000000000000 0.36940819895748 0.87500000000000 87.620 > 3 29 Sr 0.25000000000000 0.13059180104252 0.12500000000000 87.620 > 4 30 Sr 0.75000000000000 0.13059180104252 0.12500000000000 87.620 > 4 31 Sr 0.25000000000000 0.13059180104252 0.62500000000000 87.620 > 4 32 Sr 0.75000000000000 0.13059180104252 0.62500000000000 87.620 > 4 *33 I 0.09223548283132 0.55965115661005 0.37010074841312 126.904 > 5 34 I 0.59223548283132 0.55965115661005 0.37010074841312 126.904 > 5 35 I 0.09223548283132 0.55965115661005 0.87010074841312 126.904 > 5 36 I 0.59223548283132 0.55965115661005 0.87010074841312 126.904 > 5 *37 I 0.31088949443261 0.68038479018624 0.02918690153464 126.904 > 6 38 I 0.81088949443261 0.68038479018624 0.02918690153464 126.904 > 6 39 I 0.31088949443261 0.68038479018624 0.52918690153464 126.904 > 6 40 I 0.81088949443261 0.68038479018624 0.52918690153464 126.904 > 6 41 I 0.06088949443261 0.81961520981376 0.27918690153464 126.904 > 7 42 I 0.56088949443261 0.81961520981376 0.27918690153464 126.904 > 7 43 I 0.06088949443261 0.81961520981376 0.77918690153464 126.904 > 7 44 I 0.56088949443261 0.81961520981376 0.77918690153464 126.904 > 7 45 I 0.40776451716868 0.55965115661005 0.37989925158688 126.904 > 8 46 I 0.90776451716868 0.55965115661005 0.37989925158688 126.904 > 8 47 I 0.40776451716868 0.55965115661005 0.87989925158688 126.904 > 8 48 I 0.90776451716868 0.55965115661005 0.87989925158688 126.904 > 8 49 I 0.34223548283132 0.94034884338995 0.12010074841312 126.904 > 9 50 I 0.84223548283132 0.94034884338995 0.12010074841312 126.904 > 9 51 I 0.34223548283132 0.94034884338995 0.62010074841312 126.904 > 9 52 I 0.84223548283132 0.94034884338995 0.62010074841312 126.904 > 9 53 I 0.18911050556739 0.68038479018624 0.22081309846536 126.904 > 10 54 I 0.68911050556739 0.68038479018624 0.22081309846536 126.904 > 10 55 I 0.18911050556739 0.68038479018624 0.72081309846536 126.904 > 10 56 I 0.68911050556739 0.68038479018624 0.72081309846536 126.904 > 10 57 I 0.43911050556739 0.81961520981376 0.47081309846536 126.904 > 11 58 I 0.93911050556739 0.81961520981376 0.47081309846536 126.904 > 11 59 I 0.43911050556739 0.81961520981376 0.97081309846536 126.904 > 11 60 I 0.93911050556739 0.81961520981376 0.97081309846536 126.904 > 11 61 I 0.15776451716868 0.94034884338995 0.12989925158688 126.904 > 12 62 I 0.65776451716868 0.94034884338995 0.12989925158688 126.904 > 12 63 I 0.15776451716868 0.94034884338995 0.62989925158688 126.904 > 12 64 I 0.65776451716868 0.94034884338995 0.62989925158688 126.904 > 12 65 I 0.34223548283132 0.05965115661005 0.37010074841312 126.904 > 5 66 I 0.84223548283132 0.05965115661005 0.37010074841312 126.904 > 5 67 I 0.34223548283132 0.05965115661005 0.87010074841312 126.904 > 5 68 I 0.84223548283132 0.05965115661005 0.87010074841312 126.904 > 5 69 I 0.06088949443261 0.18038479018624 0.02918690153464 126.904 > 6 70 I 0.56088949443261 0.18038479018624 0.02918690153464 126.904 > 6 71 I 0.06088949443261 0.18038479018624 0.52918690153464 126.904 > 6 72 I 0.56088949443261 0.18038479018624 0.52918690153464 126.904 > 6 73 I 0.31088949443261 0.31961520981376 0.27918690153464 126.904 > 7 74 I 0.81088949443261 0.31961520981376 0.27918690153464 126.904 > 7 75 I 0.31088949443261 0.31961520981376 0.77918690153464 126.904 > 7 76 I 0.81088949443261 0.31961520981376 0.77918690153464 126.904 > 7 77 I 0.15776451716868 0.05965115661005 0.37989925158688 126.904 > 8 78 I 0.65776451716868 0.05965115661005 0.37989925158688 126.904 > 8 79 I 0.15776451716868 0.05965115661005 0.87989925158688 126.904 > 8 80 I 0.65776451716868 0.05965115661005 0.87989925158688 126.904 > 8 81 I 0.09223548283132 0.44034884338995 0.12010074841312 126.904 > 9 82 I 0.59223548283132 0.44034884338995 0.12010074841312 126.904 > 9 83 I 0.09223548283132 0.44034884338995 0.62010074841312 126.904 > 9 84 I 0.59223548283132 0.44034884338995 0.62010074841312 126.904 > 9 85 I 0.43911050556739 0.18038479018624 0.22081309846536 126.904 > 10 86 I 0.93911050556739 0.18038479018624 0.22081309846536 126.904 > 10 87 I 0.43911050556739 0.18038479018624 0.72081309846536 126.904 > 10 88 I 0.93911050556739 0.18038479018624 0.72081309846536 126.904 > 10 89 I 0.18911050556739 0.31961520981376 0.47081309846536 126.904 > 11 90 I 0.68911050556739 0.31961520981376 0.47081309846536 126.904 > 11 91 I 0.18911050556739 0.31961520981376 0.97081309846536 126.904 > 11 92 I 0.68911050556739 0.31961520981376 0.97081309846536 126.904 > 11 93 I 0.40776451716868 0.44034884338995 0.12989925158688 126.904 > 12 94 I 0.90776451716868 0.44034884338995 0.12989925158688 126.904 > 12 95 I 0.40776451716868 0.44034884338995 0.62989925158688 126.904 > 12 96 I 0.90776451716868 0.44034884338995 0.62989925158688 126.904 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1547184 0.0000000 0.0811324 0.0000000 4.1948921 0.0000000 0.0811394 0.0000000 4.1622540 -------------------------- Born effective charges -------------------------- 1 Ba 2.6535349 0.0000000 -0.2023873 0.0000000 2.2043247 0.0000000 -0.1564258 0.0000000 2.8004395 2 Ba 2.6535349 0.0000000 -0.2023873 0.0000000 2.2043247 0.0000000 -0.1564258 0.0000000 2.8004395 3 Sr 2.3703277 0.0000000 0.2998540 0.0000000 2.7289888 0.0000000 0.2863043 0.0000000 2.6737353 4 Sr 2.3703277 0.0000000 0.2998540 0.0000000 2.7289888 0.0000000 0.2863043 0.0000000 2.6737353 5 I -1.2679952 -0.1365918 -0.0556687 -0.1285718 -0.9382606 0.3392923 -0.0271060 0.2863119 -1.6604983 6 I -1.2439361 -0.2272188 0.0069353 -0.2406266 -1.5283961 0.2441810 -0.0378332 0.2222396 -1.0765891 7 I -1.2439361 0.2272188 0.0069353 0.2406266 -1.5283961 -0.2441810 -0.0378332 -0.2222396 -1.0765891 8 I -1.2679952 0.1365918 -0.0556687 0.1285718 -0.9382606 -0.3392923 -0.0271060 -0.2863119 -1.6604983 9 I -1.2679952 0.1365918 -0.0556687 0.1285718 -0.9382606 -0.3392923 -0.0271060 -0.2863119 -1.6604983 10 I -1.2439361 0.2272188 0.0069353 0.2406266 -1.5283961 -0.2441810 -0.0378332 -0.2222396 -1.0765891 11 I -1.2439361 -0.2272188 0.0069353 -0.2406266 -1.5283961 0.2441810 -0.0378332 0.2222396 -1.0765891 12 I -1.2679952 -0.1365918 -0.0556687 -0.1285718 -0.9382606 0.3392923 -0.0271060 0.2863119 -1.6604983 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1390 Number of blocks in projector: 1390 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 296 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 178 Use standard eigh solver. Tree of FC basis block matrices: - (1390, 1363), data: False |-- (178, 174), data: True |-- (178, 174), data: True |-- (178, 174), data: True |-- (280, 276), data: True |-- (280, 276), data: True |-- (296, 289), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 400 - Time: 1.557 Solver_block: 200 / 400 - Time: 1.593 Solver_block: 300 / 400 - Time: 1.594 Solver_block: 400 / 400 - Time: 1.593 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.366 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1390 Number of blocks in projector: 1390 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 296 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 178 Use standard eigh solver. Tree of FC basis block matrices: - (1390, 1363), data: False |-- (178, 174), data: True |-- (178, 174), data: True |-- (178, 174), data: True |-- (280, 276), data: True |-- (280, 276), data: True |-- (296, 289), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:21:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:21:10]------------------------- 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): [2 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.310417401126464 -7.333150495000000 0.000000000000000 b 5.310417401126464 7.333150495000000 0.000000000000000 c -5.070985411594059 0.000000000000000 6.581485973036868 Atomic positions (fractional): 1 Ba 0.98024089269442 0.01975910730558 0.25000000000000 137.327 2 Ba 0.01975910730558 0.98024089269442 0.75000000000000 137.327 3 Sr 0.63059180104252 0.36940819895748 0.75000000000000 87.620 4 Sr 0.36940819895748 0.63059180104252 0.25000000000000 87.620 5 I 0.62481980905260 0.74412212227269 0.74020149682624 126.904 6 I 0.94139419867897 0.30216377905145 0.05837380306928 126.904 7 I 0.30216377905145 0.94139419867897 0.55837380306928 126.904 8 I 0.25587787772731 0.37518019094740 0.75979850317376 126.904 9 I 0.74412212227269 0.62481980905260 0.24020149682624 126.904 10 I 0.69783622094855 0.05860580132103 0.44162619693072 126.904 11 I 0.05860580132103 0.69783622094855 0.94162619693072 126.904 12 I 0.37518019094740 0.25587787772731 0.25979850317376 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.241669604505855 0.000000000000000 0.000000000000000 b 0.000000000000000 14.666300990000000 0.000000000000000 c -10.141970823188117 0.000000000000000 13.162971946073736 Atomic positions (fractional): 1 Ba 0.25000000000000 0.51975910730558 0.12500000000000 137.327 > 1 2 Ba 0.75000000000000 0.51975910730558 0.12500000000000 137.327 > 1 3 Ba 0.25000000000000 0.51975910730558 0.62500000000000 137.327 > 1 4 Ba 0.75000000000000 0.51975910730558 0.62500000000000 137.327 > 1 5 Ba 0.00000000000000 0.98024089269442 0.37500000000000 137.327 > 5 6 Ba 0.50000000000000 0.98024089269442 0.37500000000000 137.327 > 5 7 Ba 0.00000000000000 0.98024089269442 0.87500000000000 137.327 > 5 8 Ba 0.50000000000000 0.98024089269442 0.87500000000000 137.327 > 5 9 Ba 0.00000000000000 0.01975910730558 0.12500000000000 137.327 > 1 10 Ba 0.50000000000000 0.01975910730558 0.12500000000000 137.327 > 1 11 Ba 0.00000000000000 0.01975910730558 0.62500000000000 137.327 > 1 12 Ba 0.50000000000000 0.01975910730558 0.62500000000000 137.327 > 1 13 Ba 0.25000000000000 0.48024089269442 0.37500000000000 137.327 > 5 14 Ba 0.75000000000000 0.48024089269442 0.37500000000000 137.327 > 5 15 Ba 0.25000000000000 0.48024089269442 0.87500000000000 137.327 > 5 16 Ba 0.75000000000000 0.48024089269442 0.87500000000000 137.327 > 5 17 Sr 0.25000000000000 0.86940819895748 0.37500000000000 87.620 > 17 18 Sr 0.75000000000000 0.86940819895748 0.37500000000000 87.620 > 17 19 Sr 0.25000000000000 0.86940819895748 0.87500000000000 87.620 > 17 20 Sr 0.75000000000000 0.86940819895748 0.87500000000000 87.620 > 17 21 Sr 0.00000000000000 0.63059180104252 0.12500000000000 87.620 > 21 22 Sr 0.50000000000000 0.63059180104252 0.12500000000000 87.620 > 21 23 Sr 0.00000000000000 0.63059180104252 0.62500000000000 87.620 > 21 24 Sr 0.50000000000000 0.63059180104252 0.62500000000000 87.620 > 21 25 Sr 0.00000000000000 0.36940819895748 0.37500000000000 87.620 > 17 26 Sr 0.50000000000000 0.36940819895748 0.37500000000000 87.620 > 17 27 Sr 0.00000000000000 0.36940819895748 0.87500000000000 87.620 > 17 28 Sr 0.50000000000000 0.36940819895748 0.87500000000000 87.620 > 17 29 Sr 0.25000000000000 0.13059180104252 0.12500000000000 87.620 > 21 30 Sr 0.75000000000000 0.13059180104252 0.12500000000000 87.620 > 21 31 Sr 0.25000000000000 0.13059180104252 0.62500000000000 87.620 > 21 32 Sr 0.75000000000000 0.13059180104252 0.62500000000000 87.620 > 21 33 I 0.09223548283132 0.55965115661005 0.37010074841312 126.904 > 33 34 I 0.59223548283132 0.55965115661005 0.37010074841312 126.904 > 33 35 I 0.09223548283132 0.55965115661005 0.87010074841312 126.904 > 33 36 I 0.59223548283132 0.55965115661005 0.87010074841312 126.904 > 33 37 I 0.31088949443261 0.68038479018624 0.02918690153464 126.904 > 37 38 I 0.81088949443261 0.68038479018624 0.02918690153464 126.904 > 37 39 I 0.31088949443261 0.68038479018624 0.52918690153464 126.904 > 37 40 I 0.81088949443261 0.68038479018624 0.52918690153464 126.904 > 37 41 I 0.06088949443261 0.81961520981376 0.27918690153464 126.904 > 41 42 I 0.56088949443261 0.81961520981376 0.27918690153464 126.904 > 41 43 I 0.06088949443261 0.81961520981376 0.77918690153464 126.904 > 41 44 I 0.56088949443261 0.81961520981376 0.77918690153464 126.904 > 41 45 I 0.40776451716868 0.55965115661005 0.37989925158688 126.904 > 45 46 I 0.90776451716868 0.55965115661005 0.37989925158688 126.904 > 45 47 I 0.40776451716868 0.55965115661005 0.87989925158688 126.904 > 45 48 I 0.90776451716868 0.55965115661005 0.87989925158688 126.904 > 45 49 I 0.34223548283132 0.94034884338995 0.12010074841312 126.904 > 49 50 I 0.84223548283132 0.94034884338995 0.12010074841312 126.904 > 49 51 I 0.34223548283132 0.94034884338995 0.62010074841312 126.904 > 49 52 I 0.84223548283132 0.94034884338995 0.62010074841312 126.904 > 49 53 I 0.18911050556739 0.68038479018624 0.22081309846536 126.904 > 53 54 I 0.68911050556739 0.68038479018624 0.22081309846536 126.904 > 53 55 I 0.18911050556739 0.68038479018624 0.72081309846536 126.904 > 53 56 I 0.68911050556739 0.68038479018624 0.72081309846536 126.904 > 53 57 I 0.43911050556739 0.81961520981376 0.47081309846536 126.904 > 57 58 I 0.93911050556739 0.81961520981376 0.47081309846536 126.904 > 57 59 I 0.43911050556739 0.81961520981376 0.97081309846536 126.904 > 57 60 I 0.93911050556739 0.81961520981376 0.97081309846536 126.904 > 57 61 I 0.15776451716868 0.94034884338995 0.12989925158688 126.904 > 61 62 I 0.65776451716868 0.94034884338995 0.12989925158688 126.904 > 61 63 I 0.15776451716868 0.94034884338995 0.62989925158688 126.904 > 61 64 I 0.65776451716868 0.94034884338995 0.62989925158688 126.904 > 61 65 I 0.34223548283132 0.05965115661005 0.37010074841312 126.904 > 33 66 I 0.84223548283132 0.05965115661005 0.37010074841312 126.904 > 33 67 I 0.34223548283132 0.05965115661005 0.87010074841312 126.904 > 33 68 I 0.84223548283132 0.05965115661005 0.87010074841312 126.904 > 33 69 I 0.06088949443261 0.18038479018624 0.02918690153464 126.904 > 37 70 I 0.56088949443261 0.18038479018624 0.02918690153464 126.904 > 37 71 I 0.06088949443261 0.18038479018624 0.52918690153464 126.904 > 37 72 I 0.56088949443261 0.18038479018624 0.52918690153464 126.904 > 37 73 I 0.31088949443261 0.31961520981376 0.27918690153464 126.904 > 41 74 I 0.81088949443261 0.31961520981376 0.27918690153464 126.904 > 41 75 I 0.31088949443261 0.31961520981376 0.77918690153464 126.904 > 41 76 I 0.81088949443261 0.31961520981376 0.77918690153464 126.904 > 41 77 I 0.15776451716868 0.05965115661005 0.37989925158688 126.904 > 45 78 I 0.65776451716868 0.05965115661005 0.37989925158688 126.904 > 45 79 I 0.15776451716868 0.05965115661005 0.87989925158688 126.904 > 45 80 I 0.65776451716868 0.05965115661005 0.87989925158688 126.904 > 45 81 I 0.09223548283132 0.44034884338995 0.12010074841312 126.904 > 49 82 I 0.59223548283132 0.44034884338995 0.12010074841312 126.904 > 49 83 I 0.09223548283132 0.44034884338995 0.62010074841312 126.904 > 49 84 I 0.59223548283132 0.44034884338995 0.62010074841312 126.904 > 49 85 I 0.43911050556739 0.18038479018624 0.22081309846536 126.904 > 53 86 I 0.93911050556739 0.18038479018624 0.22081309846536 126.904 > 53 87 I 0.43911050556739 0.18038479018624 0.72081309846536 126.904 > 53 88 I 0.93911050556739 0.18038479018624 0.72081309846536 126.904 > 53 89 I 0.18911050556739 0.31961520981376 0.47081309846536 126.904 > 57 90 I 0.68911050556739 0.31961520981376 0.47081309846536 126.904 > 57 91 I 0.18911050556739 0.31961520981376 0.97081309846536 126.904 > 57 92 I 0.68911050556739 0.31961520981376 0.97081309846536 126.904 > 57 93 I 0.40776451716868 0.44034884338995 0.12989925158688 126.904 > 61 94 I 0.90776451716868 0.44034884338995 0.12989925158688 126.904 > 61 95 I 0.40776451716868 0.44034884338995 0.62989925158688 126.904 > 61 96 I 0.90776451716868 0.44034884338995 0.62989925158688 126.904 > 61 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1547184 0.0000000 0.0811324 0.0000000 4.1948921 0.0000000 0.0811394 0.0000000 4.1622540 -------------------------- Born effective charges -------------------------- 1 Ba 2.6535349 0.0000000 -0.2023873 0.0000000 2.2043247 0.0000000 -0.1564258 0.0000000 2.8004395 2 Ba 2.6535349 0.0000000 -0.2023873 0.0000000 2.2043247 0.0000000 -0.1564258 0.0000000 2.8004395 3 Sr 2.3703277 0.0000000 0.2998540 0.0000000 2.7289888 0.0000000 0.2863043 0.0000000 2.6737353 4 Sr 2.3703277 0.0000000 0.2998540 0.0000000 2.7289888 0.0000000 0.2863043 0.0000000 2.6737353 5 I -1.2679952 -0.1365918 -0.0556687 -0.1285718 -0.9382606 0.3392923 -0.0271060 0.2863119 -1.6604983 6 I -1.2439361 -0.2272188 0.0069353 -0.2406266 -1.5283961 0.2441810 -0.0378332 0.2222396 -1.0765891 7 I -1.2439361 0.2272188 0.0069353 0.2406266 -1.5283961 -0.2441810 -0.0378332 -0.2222396 -1.0765891 8 I -1.2679952 0.1365918 -0.0556687 0.1285718 -0.9382606 -0.3392923 -0.0271060 -0.2863119 -1.6604983 9 I -1.2679952 0.1365918 -0.0556687 0.1285718 -0.9382606 -0.3392923 -0.0271060 -0.2863119 -1.6604983 10 I -1.2439361 0.2272188 0.0069353 0.2406266 -1.5283961 -0.2441810 -0.0378332 -0.2222396 -1.0765891 11 I -1.2439361 -0.2272188 0.0069353 -0.2406266 -1.5283961 0.2441810 -0.0378332 0.2222396 -1.0765891 12 I -1.2679952 -0.1365918 -0.0556687 -0.1285718 -0.9382606 0.3392923 -0.0271060 0.2863119 -1.6604983 ---------------------------------------------------------------------------- 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] [-0.0061 0.0000 0.0079] [ 0.0061 0.0000 -0.0079] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0061 0.0000 0.0079] [ 0.0061 0.0000 -0.0079] Computing fc3[ 33, 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] [-0.0061 0.0000 0.0079] [ 0.0061 0.0000 -0.0079] Computing fc3[ 37, 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] [-0.0061 0.0000 0.0079] [ 0.0061 0.0000 -0.0079] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (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 23:21:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:21:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.310417401126464 -7.333150495000000 0.000000000000000 b 5.310417401126464 7.333150495000000 0.000000000000000 c -5.070985411594059 0.000000000000000 6.581485973036868 Atomic positions (fractional): 1 Ba 0.98024089269442 0.01975910730558 0.25000000000000 137.327 2 Ba 0.01975910730558 0.98024089269442 0.75000000000000 137.327 3 Sr 0.63059180104252 0.36940819895748 0.75000000000000 87.620 4 Sr 0.36940819895748 0.63059180104252 0.25000000000000 87.620 5 I 0.62481980905260 0.74412212227269 0.74020149682624 126.904 6 I 0.94139419867897 0.30216377905145 0.05837380306928 126.904 7 I 0.30216377905145 0.94139419867897 0.55837380306928 126.904 8 I 0.25587787772731 0.37518019094740 0.75979850317376 126.904 9 I 0.74412212227269 0.62481980905260 0.24020149682624 126.904 10 I 0.69783622094855 0.05860580132103 0.44162619693072 126.904 11 I 0.05860580132103 0.69783622094855 0.94162619693072 126.904 12 I 0.37518019094740 0.25587787772731 0.25979850317376 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.241669604505855 0.000000000000000 0.000000000000000 b 0.000000000000000 14.666300990000000 0.000000000000000 c -10.141970823188117 0.000000000000000 13.162971946073736 Atomic positions (fractional): 1 Ba 0.25000000000000 0.51975910730558 0.12500000000000 137.327 > 1 2 Ba 0.75000000000000 0.51975910730558 0.12500000000000 137.327 > 1 3 Ba 0.25000000000000 0.51975910730558 0.62500000000000 137.327 > 1 4 Ba 0.75000000000000 0.51975910730558 0.62500000000000 137.327 > 1 5 Ba 0.00000000000000 0.98024089269442 0.37500000000000 137.327 > 5 6 Ba 0.50000000000000 0.98024089269442 0.37500000000000 137.327 > 5 7 Ba 0.00000000000000 0.98024089269442 0.87500000000000 137.327 > 5 8 Ba 0.50000000000000 0.98024089269442 0.87500000000000 137.327 > 5 9 Ba 0.00000000000000 0.01975910730558 0.12500000000000 137.327 > 1 10 Ba 0.50000000000000 0.01975910730558 0.12500000000000 137.327 > 1 11 Ba 0.00000000000000 0.01975910730558 0.62500000000000 137.327 > 1 12 Ba 0.50000000000000 0.01975910730558 0.62500000000000 137.327 > 1 13 Ba 0.25000000000000 0.48024089269442 0.37500000000000 137.327 > 5 14 Ba 0.75000000000000 0.48024089269442 0.37500000000000 137.327 > 5 15 Ba 0.25000000000000 0.48024089269442 0.87500000000000 137.327 > 5 16 Ba 0.75000000000000 0.48024089269442 0.87500000000000 137.327 > 5 17 Sr 0.25000000000000 0.86940819895748 0.37500000000000 87.620 > 17 18 Sr 0.75000000000000 0.86940819895748 0.37500000000000 87.620 > 17 19 Sr 0.25000000000000 0.86940819895748 0.87500000000000 87.620 > 17 20 Sr 0.75000000000000 0.86940819895748 0.87500000000000 87.620 > 17 21 Sr 0.00000000000000 0.63059180104252 0.12500000000000 87.620 > 21 22 Sr 0.50000000000000 0.63059180104252 0.12500000000000 87.620 > 21 23 Sr 0.00000000000000 0.63059180104252 0.62500000000000 87.620 > 21 24 Sr 0.50000000000000 0.63059180104252 0.62500000000000 87.620 > 21 25 Sr 0.00000000000000 0.36940819895748 0.37500000000000 87.620 > 17 26 Sr 0.50000000000000 0.36940819895748 0.37500000000000 87.620 > 17 27 Sr 0.00000000000000 0.36940819895748 0.87500000000000 87.620 > 17 28 Sr 0.50000000000000 0.36940819895748 0.87500000000000 87.620 > 17 29 Sr 0.25000000000000 0.13059180104252 0.12500000000000 87.620 > 21 30 Sr 0.75000000000000 0.13059180104252 0.12500000000000 87.620 > 21 31 Sr 0.25000000000000 0.13059180104252 0.62500000000000 87.620 > 21 32 Sr 0.75000000000000 0.13059180104252 0.62500000000000 87.620 > 21 33 I 0.09223548283132 0.55965115661005 0.37010074841312 126.904 > 33 34 I 0.59223548283132 0.55965115661005 0.37010074841312 126.904 > 33 35 I 0.09223548283132 0.55965115661005 0.87010074841312 126.904 > 33 36 I 0.59223548283132 0.55965115661005 0.87010074841312 126.904 > 33 37 I 0.31088949443261 0.68038479018624 0.02918690153464 126.904 > 37 38 I 0.81088949443261 0.68038479018624 0.02918690153464 126.904 > 37 39 I 0.31088949443261 0.68038479018624 0.52918690153464 126.904 > 37 40 I 0.81088949443261 0.68038479018624 0.52918690153464 126.904 > 37 41 I 0.06088949443261 0.81961520981376 0.27918690153464 126.904 > 41 42 I 0.56088949443261 0.81961520981376 0.27918690153464 126.904 > 41 43 I 0.06088949443261 0.81961520981376 0.77918690153464 126.904 > 41 44 I 0.56088949443261 0.81961520981376 0.77918690153464 126.904 > 41 45 I 0.40776451716868 0.55965115661005 0.37989925158688 126.904 > 45 46 I 0.90776451716868 0.55965115661005 0.37989925158688 126.904 > 45 47 I 0.40776451716868 0.55965115661005 0.87989925158688 126.904 > 45 48 I 0.90776451716868 0.55965115661005 0.87989925158688 126.904 > 45 49 I 0.34223548283132 0.94034884338995 0.12010074841312 126.904 > 49 50 I 0.84223548283132 0.94034884338995 0.12010074841312 126.904 > 49 51 I 0.34223548283132 0.94034884338995 0.62010074841312 126.904 > 49 52 I 0.84223548283132 0.94034884338995 0.62010074841312 126.904 > 49 53 I 0.18911050556739 0.68038479018624 0.22081309846536 126.904 > 53 54 I 0.68911050556739 0.68038479018624 0.22081309846536 126.904 > 53 55 I 0.18911050556739 0.68038479018624 0.72081309846536 126.904 > 53 56 I 0.68911050556739 0.68038479018624 0.72081309846536 126.904 > 53 57 I 0.43911050556739 0.81961520981376 0.47081309846536 126.904 > 57 58 I 0.93911050556739 0.81961520981376 0.47081309846536 126.904 > 57 59 I 0.43911050556739 0.81961520981376 0.97081309846536 126.904 > 57 60 I 0.93911050556739 0.81961520981376 0.97081309846536 126.904 > 57 61 I 0.15776451716868 0.94034884338995 0.12989925158688 126.904 > 61 62 I 0.65776451716868 0.94034884338995 0.12989925158688 126.904 > 61 63 I 0.15776451716868 0.94034884338995 0.62989925158688 126.904 > 61 64 I 0.65776451716868 0.94034884338995 0.62989925158688 126.904 > 61 65 I 0.34223548283132 0.05965115661005 0.37010074841312 126.904 > 33 66 I 0.84223548283132 0.05965115661005 0.37010074841312 126.904 > 33 67 I 0.34223548283132 0.05965115661005 0.87010074841312 126.904 > 33 68 I 0.84223548283132 0.05965115661005 0.87010074841312 126.904 > 33 69 I 0.06088949443261 0.18038479018624 0.02918690153464 126.904 > 37 70 I 0.56088949443261 0.18038479018624 0.02918690153464 126.904 > 37 71 I 0.06088949443261 0.18038479018624 0.52918690153464 126.904 > 37 72 I 0.56088949443261 0.18038479018624 0.52918690153464 126.904 > 37 73 I 0.31088949443261 0.31961520981376 0.27918690153464 126.904 > 41 74 I 0.81088949443261 0.31961520981376 0.27918690153464 126.904 > 41 75 I 0.31088949443261 0.31961520981376 0.77918690153464 126.904 > 41 76 I 0.81088949443261 0.31961520981376 0.77918690153464 126.904 > 41 77 I 0.15776451716868 0.05965115661005 0.37989925158688 126.904 > 45 78 I 0.65776451716868 0.05965115661005 0.37989925158688 126.904 > 45 79 I 0.15776451716868 0.05965115661005 0.87989925158688 126.904 > 45 80 I 0.65776451716868 0.05965115661005 0.87989925158688 126.904 > 45 81 I 0.09223548283132 0.44034884338995 0.12010074841312 126.904 > 49 82 I 0.59223548283132 0.44034884338995 0.12010074841312 126.904 > 49 83 I 0.09223548283132 0.44034884338995 0.62010074841312 126.904 > 49 84 I 0.59223548283132 0.44034884338995 0.62010074841312 126.904 > 49 85 I 0.43911050556739 0.18038479018624 0.22081309846536 126.904 > 53 86 I 0.93911050556739 0.18038479018624 0.22081309846536 126.904 > 53 87 I 0.43911050556739 0.18038479018624 0.72081309846536 126.904 > 53 88 I 0.93911050556739 0.18038479018624 0.72081309846536 126.904 > 53 89 I 0.18911050556739 0.31961520981376 0.47081309846536 126.904 > 57 90 I 0.68911050556739 0.31961520981376 0.47081309846536 126.904 > 57 91 I 0.18911050556739 0.31961520981376 0.97081309846536 126.904 > 57 92 I 0.68911050556739 0.31961520981376 0.97081309846536 126.904 > 57 93 I 0.40776451716868 0.44034884338995 0.12989925158688 126.904 > 61 94 I 0.90776451716868 0.44034884338995 0.12989925158688 126.904 > 61 95 I 0.40776451716868 0.44034884338995 0.62989925158688 126.904 > 61 96 I 0.90776451716868 0.44034884338995 0.62989925158688 126.904 > 61 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1547184 0.0000000 0.0811324 0.0000000 4.1948921 0.0000000 0.0811394 0.0000000 4.1622540 -------------------------- Born effective charges -------------------------- 1 Ba 2.6535349 0.0000000 -0.2023873 0.0000000 2.2043247 0.0000000 -0.1564258 0.0000000 2.8004395 2 Ba 2.6535349 0.0000000 -0.2023873 0.0000000 2.2043247 0.0000000 -0.1564258 0.0000000 2.8004395 3 Sr 2.3703277 0.0000000 0.2998540 0.0000000 2.7289888 0.0000000 0.2863043 0.0000000 2.6737353 4 Sr 2.3703277 0.0000000 0.2998540 0.0000000 2.7289888 0.0000000 0.2863043 0.0000000 2.6737353 5 I -1.2679952 -0.1365918 -0.0556687 -0.1285718 -0.9382606 0.3392923 -0.0271060 0.2863119 -1.6604983 6 I -1.2439361 -0.2272188 0.0069353 -0.2406266 -1.5283961 0.2441810 -0.0378332 0.2222396 -1.0765891 7 I -1.2439361 0.2272188 0.0069353 0.2406266 -1.5283961 -0.2441810 -0.0378332 -0.2222396 -1.0765891 8 I -1.2679952 0.1365918 -0.0556687 0.1285718 -0.9382606 -0.3392923 -0.0271060 -0.2863119 -1.6604983 9 I -1.2679952 0.1365918 -0.0556687 0.1285718 -0.9382606 -0.3392923 -0.0271060 -0.2863119 -1.6604983 10 I -1.2439361 0.2272188 0.0069353 0.2406266 -1.5283961 -0.2441810 -0.0378332 -0.2222396 -1.0765891 11 I -1.2439361 -0.2272188 0.0069353 -0.2406266 -1.5283961 0.2441810 -0.0378332 0.2222396 -1.0765891 12 I -1.2679952 -0.1365918 -0.0556687 -0.1285718 -0.9382606 0.3392923 -0.0271060 0.2863119 -1.6604983 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.52, Number of G-points: 305, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/116) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.215 ( 0.000 0.000 0.000) 0.000 1.249 ( 0.000 0.000 0.000) 0.000 1.253 ( 0.000 0.000 0.000) 0.000 1.255 ( 0.000 0.000 0.000) 0.000 1.412 ( 0.000 0.000 0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.865 ( 0.000 0.000 0.000) 0.000 1.896 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.931 ( 0.000 0.000 0.000) 0.000 1.981 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 2.165 ( 0.000 0.000 0.000) 0.000 2.178 ( 0.000 0.000 0.000) 0.000 2.198 ( 0.000 0.000 0.000) 0.000 2.228 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.383 ( 0.000 0.000 0.000) 0.000 2.385 ( 0.000 0.000 0.000) 0.000 2.468 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.670 ( 0.000 0.000 0.000) 0.000 2.710 ( 0.000 0.000 0.000) 0.000 2.727 ( 0.000 0.000 0.000) 0.000 2.816 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.925 ( 0.000 0.000 0.000) 0.000 2.971 ( 0.000 0.000 0.000) 0.000 3.069 ( 0.000 0.000 0.000) 0.000 3.145 ( 0.000 0.000 0.000) 0.000 3.263 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/116) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.293 ( 8.405 -13.325 4.589) 16.410 0.314 ( 11.156 -7.794 8.112) 15.844 0.504 ( 19.133 -8.814 13.883) 25.229 1.169 ( -6.703 -0.069 1.453) 6.859 1.212 ( -1.699 0.470 0.279) 1.785 1.261 ( 2.808 0.070 -1.095) 3.015 1.330 ( 4.352 -0.546 -0.000) 4.386 1.421 ( 2.674 1.977 0.095) 3.327 1.569 ( -1.432 0.072 -1.427) 2.022 1.692 ( -2.097 2.956 -2.350) 4.320 1.755 ( -1.437 1.795 -1.925) 2.999 1.815 ( -6.425 -0.065 -3.366) 7.253 1.863 ( -1.664 2.593 -2.421) 3.919 1.945 ( 0.824 -0.321 -0.807) 1.197 1.983 ( -0.908 3.236 -1.064) 3.525 2.049 ( 3.789 3.362 2.446) 5.625 2.092 ( -5.849 3.200 -0.011) 6.667 2.145 ( 0.257 0.117 0.725) 0.779 2.205 ( -4.149 -2.686 -0.587) 4.977 2.287 ( 0.794 -0.757 2.179) 2.440 2.321 ( 2.252 3.942 -0.999) 4.649 2.390 ( 1.152 1.215 0.122) 1.679 2.399 ( -0.258 -1.532 -0.338) 1.590 2.467 ( -1.936 1.764 0.077) 2.620 2.535 ( 1.015 -7.234 -0.851) 7.354 2.648 ( -2.075 0.417 -2.902) 3.592 2.692 ( -2.162 -2.135 0.644) 3.106 2.776 ( -0.212 -2.618 0.212) 2.635 2.815 ( -0.939 1.395 0.051) 1.683 2.887 ( 2.336 -2.160 1.054) 3.352 2.964 ( -0.309 -2.524 -0.535) 2.598 3.080 ( -3.495 -0.333 -1.654) 3.881 3.110 ( 3.777 0.467 2.705) 4.669 3.366 ( 6.641 -1.939 5.070) 8.577 3.551 ( -0.673 -0.543 -0.631) 1.070 3.978 ( -3.079 6.211 5.084) 8.597 ======================= Grid point 2 (3/116) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 8.134 -12.473 4.173) 15.465 0.616 ( 10.201 -7.398 7.997) 14.925 0.952 ( 16.368 -6.703 10.241) 20.438 1.104 ( -4.901 -0.378 0.592) 4.951 1.168 ( -3.446 2.308 1.213) 4.322 1.288 ( 1.560 1.336 -1.408) 2.490 1.350 ( -1.412 -0.341 -1.485) 2.077 1.450 ( 5.038 4.935 2.216) 7.392 1.512 ( -4.133 -1.669 -4.007) 5.994 1.599 ( 1.377 5.091 0.264) 5.281 1.666 ( -3.008 1.744 -3.538) 4.960 1.694 ( -5.077 1.488 -3.957) 6.607 1.821 ( -2.906 1.218 -3.653) 4.825 1.915 ( 1.913 4.365 -0.536) 4.796 1.956 ( 0.110 2.627 0.550) 2.686 2.003 ( -0.367 -1.396 -2.315) 2.728 2.096 ( -0.606 1.769 2.241) 2.919 2.111 ( -5.212 -3.348 -0.983) 6.272 2.167 ( -0.620 0.512 -0.600) 1.003 2.293 ( -0.290 2.617 2.010) 3.313 2.310 ( -1.263 1.971 -0.139) 2.345 2.394 ( 0.428 -0.044 -0.058) 0.434 2.425 ( -1.587 2.102 0.795) 2.751 2.429 ( 2.093 -2.068 -0.585) 3.000 2.559 ( -1.894 0.178 -3.053) 3.598 2.616 ( 0.533 -4.859 -1.416) 5.090 2.695 ( -0.362 -2.006 -0.882) 2.221 2.755 ( -2.538 2.317 -0.774) 3.522 2.811 ( -0.182 -1.905 1.038) 2.177 2.938 ( 2.149 -0.263 0.735) 2.286 3.003 ( 0.557 -4.298 -0.520) 4.365 3.041 ( -1.865 0.394 0.436) 1.955 3.211 ( 5.680 -0.670 3.335) 6.621 3.517 ( 3.906 -1.633 1.655) 4.546 3.548 ( 1.267 -1.866 1.541) 2.731 3.906 ( -4.356 4.421 0.904) 6.272 ======================= Grid point 3 (4/116) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 6.969 -9.259 3.096) 11.995 0.888 ( 7.915 -6.133 6.980) 12.206 1.037 ( -3.448 2.899 -2.104) 4.972 1.089 ( -5.790 2.403 -0.212) 6.272 1.173 ( -0.672 4.517 -4.565) 6.457 1.251 ( 3.784 -2.364 4.376) 6.249 1.357 ( 2.394 -0.739 -0.688) 2.598 1.449 ( -3.870 -0.775 -0.505) 3.979 1.508 ( 3.956 5.411 5.106) 8.426 1.539 ( -0.510 -0.042 -4.473) 4.502 1.595 ( -3.056 0.052 -1.309) 3.325 1.688 ( 6.073 2.818 4.544) 8.091 1.754 ( -0.355 -1.625 -2.036) 2.629 1.840 ( -8.708 -2.950 -6.983) 11.546 1.903 ( 0.258 3.998 0.266) 4.016 2.026 ( 2.353 -0.127 0.080) 2.358 2.064 ( -1.773 0.195 -0.090) 1.786 2.136 ( -0.361 -0.797 0.602) 1.062 2.145 ( 0.832 -0.499 0.161) 0.984 2.250 ( -3.025 1.989 -0.129) 3.622 2.284 ( 0.098 1.223 0.217) 1.246 2.397 ( 0.457 0.440 -0.441) 0.773 2.405 ( -1.152 -0.273 0.752) 1.403 2.457 ( 1.214 0.159 -0.348) 1.273 2.518 ( -0.051 0.594 -0.701) 0.920 2.652 ( 0.185 -2.812 -1.014) 2.996 2.698 ( -0.775 -3.364 -3.305) 4.779 2.702 ( -1.085 3.375 2.745) 4.484 2.834 ( 0.187 -0.435 0.671) 0.822 2.972 ( 1.441 -0.590 0.301) 1.586 3.015 ( -1.455 -0.284 -0.249) 1.504 3.037 ( 0.512 -0.379 0.277) 0.695 3.310 ( 2.992 -0.667 1.471) 3.401 3.518 ( -0.586 -0.329 -0.532) 0.857 3.671 ( 4.958 -3.523 2.394) 6.536 3.800 ( -4.840 4.064 -0.876) 6.380 ======================= Grid point 8 (5/116) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 8.965 -0.000 7.432) 11.645 0.543 ( 12.152 -0.000 9.199) 15.241 0.889 ( 19.187 -0.000 12.282) 22.781 1.098 ( -5.549 0.000 1.218) 5.681 1.191 ( -2.177 0.000 0.432) 2.219 1.299 ( 3.127 -0.000 -0.711) 3.207 1.346 ( -0.642 0.000 -0.265) 0.695 1.485 ( -5.341 0.000 -5.531) 7.689 1.518 ( 6.474 -0.000 2.814) 7.059 1.639 ( 0.155 -0.000 -0.325) 0.360 1.679 ( -6.717 0.000 -3.785) 7.710 1.769 ( -4.894 0.000 -6.187) 7.889 1.791 ( -0.325 0.000 -1.158) 1.203 1.955 ( 3.346 -0.000 -1.855) 3.825 1.980 ( -3.060 0.000 -6.384) 7.079 2.030 ( -5.671 0.000 -2.389) 6.154 2.052 ( -3.622 0.000 4.753) 5.976 2.113 ( -0.299 0.000 0.306) 0.428 2.169 ( -0.309 0.000 0.223) 0.381 2.318 ( -1.709 0.000 2.010) 2.638 2.367 ( 1.201 -0.000 0.185) 1.215 2.367 ( -0.303 0.000 -0.746) 0.805 2.404 ( 1.222 -0.000 -1.685) 2.082 2.488 ( 1.248 -0.000 0.846) 1.507 2.495 ( -1.329 0.000 1.447) 1.965 2.581 ( -0.853 0.000 -3.939) 4.031 2.665 ( -0.864 0.000 -0.909) 1.254 2.772 ( 0.110 -0.000 1.716) 1.720 2.859 ( 0.502 -0.000 -0.225) 0.551 2.887 ( -1.001 0.000 1.217) 1.576 2.940 ( 1.414 -0.000 -0.124) 1.419 3.043 ( -1.018 0.000 0.481) 1.126 3.224 ( 7.083 -0.000 3.353) 7.836 3.496 ( 5.831 -0.000 4.289) 7.238 3.531 ( -1.397 0.000 -0.105) 1.401 3.955 ( -6.025 0.000 0.460) 6.042 ======================= Grid point 9 (6/116) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 8.565 -7.431 6.017) 12.836 0.800 ( 9.458 -2.535 9.112) 13.375 1.046 ( -3.095 -0.210 -0.299) 3.116 1.146 ( -3.980 1.981 -0.069) 4.446 1.203 ( 10.321 -1.300 5.072) 11.574 1.267 ( -4.558 3.622 -1.369) 5.980 1.324 ( -2.355 -2.234 -0.254) 3.255 1.420 ( 2.179 -1.014 -2.718) 3.628 1.571 ( -3.786 0.255 -3.039) 4.862 1.599 ( -2.106 1.672 -4.050) 4.862 1.626 ( 3.494 4.634 2.882) 6.480 1.712 ( 1.804 -1.446 -1.000) 2.519 1.731 ( -0.369 1.458 0.217) 1.520 1.788 ( -8.137 -2.056 -7.054) 10.963 1.989 ( 2.755 -2.214 -1.014) 3.677 2.012 ( 0.766 4.394 1.661) 4.760 2.068 ( -2.903 -0.267 -0.086) 2.916 2.101 ( -1.117 -1.041 2.588) 3.005 2.143 ( -1.270 -0.069 -2.535) 2.836 2.278 ( -3.522 0.606 -0.469) 3.605 2.340 ( 0.550 2.935 -1.099) 3.182 2.382 ( -0.285 -1.507 -1.484) 2.134 2.404 ( -0.008 0.567 -0.052) 0.570 2.465 ( 0.100 1.484 -0.357) 1.530 2.545 ( -0.068 -2.076 2.459) 3.219 2.567 ( 2.189 -1.757 -2.417) 3.704 2.653 ( 0.420 -0.831 -0.893) 1.290 2.780 ( -1.954 0.768 1.640) 2.664 2.824 ( 0.491 3.349 2.398) 4.148 2.933 ( 0.014 -5.150 -1.058) 5.258 2.966 ( 0.689 -0.929 0.714) 1.359 3.042 ( -0.231 0.049 0.393) 0.458 3.350 ( 7.643 2.680 2.754) 8.555 3.515 ( -1.471 0.047 1.346) 1.994 3.604 ( 3.619 -2.671 1.953) 4.903 3.859 ( -6.048 1.660 -1.321) 6.409 ======================= Grid point 10 (7/116) ======================= q-point: (-0.57 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 5.490 -6.811 3.154) 9.300 0.951 ( -2.895 0.124 -0.171) 2.903 1.029 ( -5.137 5.058 -1.586) 7.382 1.062 ( 6.346 -0.840 4.094) 7.599 1.152 ( -5.160 2.711 1.226) 5.956 1.266 ( -2.182 -1.334 -2.648) 3.681 1.330 ( -1.569 -3.163 0.352) 3.548 1.443 ( -0.766 1.877 -3.690) 4.210 1.466 ( 1.760 -0.600 -2.175) 2.861 1.564 ( -1.488 -2.950 -0.662) 3.369 1.626 ( 0.535 4.904 0.746) 4.989 1.653 ( -3.076 1.108 -2.145) 3.910 1.693 ( 1.200 -5.373 -2.211) 5.933 1.877 ( 3.800 2.032 3.200) 5.367 1.967 ( 0.959 5.371 5.054) 7.437 1.990 ( -2.199 -1.477 -3.687) 4.540 2.067 ( -1.271 -0.030 0.415) 1.337 2.115 ( 1.401 -0.604 -1.347) 2.035 2.137 ( 0.652 -3.030 3.174) 4.436 2.229 ( -0.369 0.683 -0.962) 1.236 2.302 ( -0.561 1.148 -2.277) 2.611 2.369 ( -1.807 -1.485 0.344) 2.364 2.406 ( 0.896 -0.559 -0.609) 1.219 2.450 ( 0.527 0.562 -2.281) 2.407 2.557 ( -0.549 2.437 2.301) 3.396 2.610 ( 2.797 -2.872 -1.406) 4.249 2.681 ( 1.560 -1.843 -0.356) 2.441 2.778 ( -0.075 2.395 4.273) 4.899 2.829 ( -0.615 1.498 2.159) 2.699 2.967 ( 0.907 -3.303 -1.293) 3.661 2.978 ( 0.033 -0.301 -0.353) 0.464 3.039 ( -1.102 -0.715 0.142) 1.321 3.393 ( 2.020 6.528 0.690) 6.869 3.526 ( 0.294 0.421 2.588) 2.638 3.696 ( 2.284 -4.420 -0.137) 4.977 3.741 ( -5.007 1.306 -2.262) 5.647 ======================= Grid point 11 (8/116) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( -8.404 7.652 -5.032) 12.430 0.801 ( -9.928 8.328 -4.824) 13.827 1.065 ( 1.806 -5.045 2.279) 5.824 1.104 ( -3.787 3.238 1.509) 5.207 1.147 ( 3.533 3.189 -6.359) 7.942 1.249 ( 2.377 -1.622 2.239) 3.646 1.324 ( -3.590 -3.806 -0.244) 5.238 1.393 ( 0.178 0.934 0.443) 1.049 1.493 ( -0.471 -3.755 -1.433) 4.046 1.549 ( 0.311 1.030 3.202) 3.378 1.633 ( 1.452 -1.297 2.179) 2.922 1.681 ( 4.489 -0.326 1.698) 4.810 1.757 ( 1.835 -5.456 -0.078) 5.756 1.843 ( -3.758 -1.217 -0.161) 3.954 1.928 ( -0.684 -0.581 -2.698) 2.843 2.015 ( -0.505 -1.312 -2.543) 2.905 2.040 ( -3.069 -1.235 1.079) 3.479 2.147 ( 0.379 -0.228 -0.456) 0.635 2.194 ( 5.552 3.331 4.271) 7.756 2.268 ( -0.778 -1.212 -1.236) 1.898 2.275 ( 2.021 -1.309 0.844) 2.552 2.366 ( -0.746 -2.164 -0.508) 2.344 2.417 ( 0.299 1.642 -1.814) 2.465 2.453 ( 2.514 -0.750 2.502) 3.625 2.561 ( 1.197 1.639 2.867) 3.512 2.646 ( 1.038 -1.543 -1.388) 2.321 2.697 ( -0.734 -2.953 -1.898) 3.586 2.803 ( 0.510 4.777 4.602) 6.652 2.830 ( 1.370 1.850 1.356) 2.671 2.957 ( -0.653 1.127 -0.602) 1.435 3.007 ( 1.435 -2.225 -0.696) 2.738 3.035 ( -0.532 -0.708 0.584) 1.061 3.308 ( -2.213 8.171 -1.766) 8.648 3.549 ( -0.656 1.680 2.447) 3.040 3.595 ( -5.071 2.584 -3.388) 6.624 3.800 ( 2.760 -6.252 -1.288) 6.954 ======================= Grid point 12 (9/116) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( -11.541 9.321 -3.574) 15.260 0.509 ( -8.510 9.938 -7.427) 15.045 0.844 ( -5.293 20.960 -4.471) 22.075 1.161 ( 5.275 -1.072 -1.540) 5.599 1.185 ( 3.158 -2.493 0.317) 4.036 1.259 ( -2.867 -0.606 0.758) 3.027 1.301 ( -5.271 -3.163 0.193) 6.151 1.426 ( 1.738 2.974 1.131) 3.625 1.519 ( -0.419 -5.593 0.065) 5.609 1.645 ( 4.875 -1.034 6.731) 8.375 1.683 ( -1.423 -4.351 -0.157) 4.581 1.785 ( 3.425 -3.661 2.883) 5.783 1.824 ( 1.497 -2.384 0.793) 2.924 1.843 ( 1.364 -5.727 0.537) 5.911 1.956 ( 2.078 -2.536 -3.529) 4.817 1.961 ( -3.954 -4.434 -3.295) 6.794 2.049 ( 0.871 -1.337 2.834) 3.253 2.127 ( -1.455 -1.638 -2.040) 2.994 2.246 ( -3.499 -1.005 0.175) 3.644 2.264 ( 0.564 1.687 2.366) 2.960 2.295 ( 2.453 0.181 -1.124) 2.705 2.386 ( 0.236 0.110 -0.978) 1.012 2.412 ( 3.984 -0.055 0.051) 3.985 2.483 ( -0.119 3.012 2.732) 4.068 2.620 ( -0.239 0.374 -0.393) 0.593 2.644 ( 3.036 0.365 0.759) 3.151 2.704 ( -0.442 -3.158 0.325) 3.205 2.789 ( -1.549 2.551 2.270) 3.750 2.830 ( -0.254 1.245 -1.397) 1.888 2.945 ( 1.769 2.879 0.843) 3.483 3.019 ( 0.547 2.131 0.804) 2.342 3.068 ( 1.852 -0.922 1.337) 2.463 3.172 ( -1.981 6.962 -2.161) 7.554 3.425 ( -6.033 3.713 -4.051) 8.160 3.579 ( 1.061 2.088 1.854) 2.987 3.856 ( -0.236 -6.098 -3.495) 7.032 ======================= Grid point 13 (10/116) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.233 ( 0.000 11.566 -0.000) 11.566 0.287 ( 0.000 14.274 -0.000) 14.274 0.537 ( 0.000 26.676 -0.000) 26.676 1.208 ( -0.000 -0.576 0.000) 0.576 1.242 ( -0.000 -1.298 0.000) 1.298 1.253 ( -0.000 -1.565 0.000) 1.565 1.253 ( 0.000 0.205 -0.000) 0.205 1.412 ( 0.000 1.703 -0.000) 1.703 1.572 ( -0.000 -4.357 0.000) 4.357 1.657 ( 0.000 0.180 -0.000) 0.180 1.811 ( -0.000 -5.158 0.000) 5.158 1.850 ( -0.000 -4.913 0.000) 4.913 1.896 ( -0.000 -1.481 0.000) 1.481 1.919 ( -0.000 -5.827 0.000) 5.827 1.937 ( -0.000 -1.428 0.000) 1.428 1.948 ( -0.000 -3.581 0.000) 3.581 2.121 ( -0.000 -3.343 0.000) 3.343 2.129 ( -0.000 -2.449 0.000) 2.449 2.224 ( -0.000 -3.561 0.000) 3.561 2.250 ( 0.000 4.258 -0.000) 4.258 2.303 ( -0.000 -1.242 0.000) 1.242 2.388 ( -0.000 -0.044 0.000) 0.044 2.421 ( 0.000 3.296 -0.000) 3.296 2.508 ( 0.000 0.457 -0.000) 0.457 2.553 ( 0.000 3.498 -0.000) 3.498 2.674 ( 0.000 1.142 -0.000) 1.142 2.745 ( -0.000 -2.372 0.000) 2.372 2.763 ( 0.000 4.537 -0.000) 4.537 2.820 ( -0.000 -5.006 0.000) 5.006 2.942 ( 0.000 1.967 -0.000) 1.967 2.978 ( 0.000 7.668 -0.000) 7.668 3.081 ( 0.000 1.010 -0.000) 1.010 3.143 ( 0.000 0.009 -0.000) 0.009 3.306 ( 0.000 3.985 -0.000) 3.985 3.580 ( 0.000 2.226 -0.000) 2.226 3.855 ( -0.000 -3.276 0.000) 3.276 ======================= Grid point 16 (11/116) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 7.758 -0.000 5.402) 9.453 0.946 ( -0.753 0.000 3.136) 3.225 1.047 ( 5.103 -0.000 2.469) 5.669 1.106 ( -1.399 0.000 0.413) 1.458 1.183 ( -11.317 0.000 1.226) 11.383 1.268 ( -0.890 0.000 -6.081) 6.146 1.270 ( -1.805 0.000 1.149) 2.140 1.459 ( 3.428 -0.000 -0.950) 3.557 1.474 ( -4.430 0.000 -2.096) 4.901 1.554 ( 1.937 -0.000 -5.485) 5.817 1.587 ( -3.012 0.000 -2.704) 4.048 1.652 ( 1.865 -0.000 -2.012) 2.743 1.723 ( -1.871 0.000 1.953) 2.705 1.904 ( 6.730 -0.000 3.954) 7.806 1.946 ( -4.719 0.000 -3.637) 5.958 2.063 ( -4.376 0.000 -1.046) 4.499 2.075 ( 3.098 -0.000 2.945) 4.275 2.082 ( 0.827 -0.000 6.679) 6.730 2.118 ( 3.358 -0.000 -1.953) 3.885 2.218 ( -2.798 0.000 -1.599) 3.223 2.342 ( 0.031 -0.000 -3.813) 3.813 2.353 ( -4.358 0.000 0.954) 4.461 2.380 ( 0.749 -0.000 -3.034) 3.125 2.467 ( 0.289 -0.000 -0.064) 0.296 2.538 ( 2.535 -0.000 -0.408) 2.567 2.614 ( 0.351 -0.000 1.658) 1.694 2.657 ( 1.608 -0.000 -1.307) 2.072 2.785 ( 0.688 -0.000 3.466) 3.534 2.882 ( -0.502 0.000 3.280) 3.319 2.915 ( 2.298 -0.000 0.380) 2.329 2.968 ( 0.159 -0.000 -0.083) 0.180 3.030 ( -1.358 0.000 -0.741) 1.547 3.489 ( 3.441 -0.000 3.238) 4.725 3.533 ( 2.678 -0.000 2.615) 3.743 3.615 ( 0.125 -0.000 -1.221) 1.227 3.761 ( -6.367 0.000 -2.604) 6.879 ======================= Grid point 17 (12/116) ======================= q-point: (-0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( -5.350 3.279 -3.455) 7.163 0.916 ( -2.208 1.120 -1.332) 2.811 0.962 ( -6.157 -1.538 -0.219) 6.350 1.129 ( -2.822 1.262 1.522) 3.446 1.169 ( 4.909 -0.818 2.305) 5.485 1.236 ( 5.702 -1.147 -0.190) 5.819 1.264 ( -1.593 -1.516 0.865) 2.363 1.418 ( -4.195 0.413 -1.440) 4.455 1.466 ( -0.170 -0.080 3.039) 3.044 1.539 ( 2.780 -0.524 -1.516) 3.210 1.606 ( 1.161 -3.895 -2.343) 4.692 1.682 ( 0.883 2.934 0.974) 3.215 1.711 ( 2.074 0.076 1.387) 2.496 1.838 ( -4.869 0.108 -2.604) 5.523 1.913 ( -0.844 -0.789 -3.995) 4.159 1.979 ( -4.718 -0.882 -2.640) 5.478 2.092 ( -1.375 4.739 1.880) 5.280 2.148 ( 1.459 0.348 -0.796) 1.698 2.204 ( 1.381 -2.873 -1.186) 3.402 2.236 ( 1.508 -1.413 6.216) 6.551 2.267 ( -2.270 0.868 0.408) 2.464 2.333 ( 1.873 -1.554 -1.233) 2.728 2.430 ( 5.566 -0.855 2.901) 6.335 2.461 ( 0.747 2.125 -0.361) 2.282 2.568 ( -0.044 -3.271 -1.910) 3.788 2.601 ( -1.731 0.101 0.521) 1.810 2.658 ( 0.872 0.070 -1.792) 1.994 2.861 ( 3.646 1.099 3.490) 5.165 2.892 ( -0.753 2.841 2.202) 3.672 2.958 ( 1.679 -1.559 0.328) 2.315 2.973 ( 0.828 0.251 -0.343) 0.931 3.012 ( -0.466 -1.321 1.143) 1.808 3.477 ( -1.357 8.219 0.460) 8.343 3.575 ( -0.113 0.584 3.064) 3.121 3.633 ( -5.541 0.887 -3.472) 6.599 3.669 ( 2.317 -6.535 -1.709) 7.141 ======================= Grid point 18 (13/116) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( -12.091 6.329 -3.951) 14.208 0.702 ( -4.168 8.185 -5.328) 10.619 1.085 ( 4.222 -4.047 3.175) 6.654 1.126 ( 0.645 -1.499 0.424) 1.686 1.211 ( 2.122 9.358 -0.483) 9.607 1.229 ( -1.940 0.303 -0.390) 2.002 1.293 ( -1.495 1.795 -0.192) 2.344 1.398 ( -0.317 -4.875 1.576) 5.133 1.493 ( 2.316 2.274 1.484) 3.568 1.576 ( -1.320 -3.475 0.761) 3.794 1.647 ( 1.489 -7.585 -0.483) 7.745 1.670 ( 0.236 0.278 1.685) 1.724 1.774 ( 0.251 -1.425 1.692) 2.226 1.801 ( 2.933 -0.420 0.697) 3.044 1.893 ( -0.622 -2.844 -5.778) 6.470 1.903 ( -2.481 -1.881 -2.126) 3.770 2.051 ( -0.500 1.570 0.946) 1.900 2.106 ( -2.068 -0.456 -2.337) 3.154 2.219 ( -3.804 -1.663 1.963) 4.592 2.258 ( -1.349 -1.459 1.568) 2.531 2.306 ( 2.048 -0.874 0.527) 2.288 2.402 ( 4.387 1.163 0.688) 4.590 2.434 ( 2.902 2.338 -1.390) 3.978 2.537 ( 0.319 2.401 3.998) 4.674 2.577 ( -1.062 -7.167 -2.748) 7.748 2.606 ( -0.030 -1.107 1.405) 1.789 2.658 ( 3.416 0.828 -0.271) 3.526 2.835 ( -4.052 1.596 -1.725) 4.685 2.888 ( 0.582 3.122 0.943) 3.313 2.996 ( 2.791 2.504 1.811) 4.164 3.008 ( 1.698 -2.420 0.929) 3.099 3.062 ( 2.294 -0.217 2.501) 3.401 3.345 ( -2.426 9.677 -2.061) 10.187 3.495 ( -5.289 2.983 -3.280) 6.901 3.615 ( 0.693 0.791 3.915) 4.054 3.732 ( 0.356 -6.269 -3.146) 7.023 ======================= Grid point 19 (14/116) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 0.000 9.482 -0.000) 9.482 0.544 ( 0.000 11.580 -0.000) 11.580 1.018 ( 0.000 21.824 -0.000) 21.824 1.182 ( -0.000 -4.407 0.000) 4.407 1.188 ( -0.000 -3.616 0.000) 3.616 1.204 ( -0.000 -0.068 0.000) 0.068 1.263 ( 0.000 0.676 -0.000) 0.676 1.466 ( -0.000 -5.960 0.000) 5.960 1.488 ( 0.000 4.454 -0.000) 4.454 1.598 ( -0.000 -5.930 0.000) 5.930 1.729 ( -0.000 -7.448 0.000) 7.448 1.760 ( 0.000 0.961 -0.000) 0.961 1.785 ( -0.000 -6.676 0.000) 6.676 1.854 ( -0.000 -4.747 0.000) 4.747 1.866 ( -0.000 -1.387 0.000) 1.387 1.895 ( -0.000 -2.607 0.000) 2.607 2.067 ( -0.000 -1.936 0.000) 1.936 2.091 ( -0.000 -1.400 0.000) 1.400 2.195 ( 0.000 0.381 -0.000) 0.381 2.274 ( -0.000 -1.609 0.000) 1.609 2.324 ( 0.000 1.328 -0.000) 1.328 2.387 ( 0.000 1.357 -0.000) 1.357 2.480 ( 0.000 2.089 -0.000) 2.089 2.522 ( 0.000 0.770 -0.000) 0.770 2.590 ( 0.000 1.084 -0.000) 1.084 2.641 ( -0.000 -8.030 0.000) 8.030 2.702 ( 0.000 1.188 -0.000) 1.188 2.767 ( 0.000 0.272 -0.000) 0.272 2.857 ( 0.000 4.461 -0.000) 4.461 2.999 ( 0.000 3.461 -0.000) 3.461 3.052 ( -0.000 -1.596 0.000) 1.596 3.097 ( 0.000 0.482 -0.000) 0.482 3.219 ( 0.000 8.836 -0.000) 8.836 3.395 ( 0.000 4.503 -0.000) 4.503 3.633 ( 0.000 2.841 -0.000) 2.841 3.762 ( -0.000 -6.085 0.000) 6.085 ======================= Grid point 24 (15/116) ======================= q-point: ( 0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( -12.020 0.000 -3.319) 12.470 0.788 ( -2.966 0.000 -5.863) 6.570 1.023 ( 5.472 -0.000 4.030) 6.796 1.103 ( -1.495 0.000 0.603) 1.612 1.246 ( -2.279 0.000 3.007) 3.773 1.285 ( 5.774 -0.000 -2.344) 6.232 1.310 ( 2.876 -0.000 0.568) 2.931 1.359 ( -1.573 0.000 3.176) 3.544 1.530 ( 0.882 -0.000 6.352) 6.413 1.533 ( -5.166 0.000 -2.950) 5.949 1.561 ( 4.787 -0.000 -3.545) 5.957 1.686 ( -2.058 0.000 0.013) 2.059 1.764 ( 2.203 -0.000 2.610) 3.415 1.800 ( 0.290 -0.000 -0.178) 0.340 1.855 ( 0.598 -0.000 -4.724) 4.762 1.890 ( -3.367 0.000 -2.606) 4.258 2.079 ( -2.188 0.000 -4.422) 4.934 2.109 ( -4.605 0.000 -0.857) 4.684 2.185 ( 0.471 -0.000 4.624) 4.648 2.242 ( -2.655 0.000 1.738) 3.173 2.287 ( 2.331 -0.000 0.351) 2.357 2.404 ( 4.271 -0.000 1.680) 4.589 2.479 ( -0.586 0.000 -5.271) 5.304 2.489 ( 1.972 -0.000 0.085) 1.974 2.573 ( 3.606 -0.000 5.696) 6.742 2.585 ( -2.839 0.000 0.347) 2.860 2.668 ( 3.420 -0.000 -0.584) 3.469 2.854 ( -3.984 0.000 -2.542) 4.725 2.920 ( 0.951 -0.000 0.812) 1.251 2.974 ( 1.075 -0.000 0.344) 1.129 3.033 ( 3.579 -0.000 2.136) 4.168 3.049 ( 2.149 -0.000 3.447) 4.062 3.497 ( -2.952 0.000 -3.489) 4.570 3.526 ( -4.927 0.000 -3.203) 5.877 3.566 ( -1.053 0.000 4.320) 4.446 3.673 ( 2.687 -0.000 -1.040) 2.881 ======================= Grid point 26 (16/116) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 0.000 4.276 -0.000) 4.276 0.711 ( 0.000 4.841 -0.000) 4.841 1.108 ( -0.000 -2.034 0.000) 2.034 1.112 ( -0.000 -2.924 0.000) 2.924 1.230 ( 0.000 2.401 -0.000) 2.401 1.278 ( 0.000 0.893 -0.000) 0.893 1.353 ( 0.000 10.142 -0.000) 10.142 1.358 ( -0.000 -4.755 0.000) 4.755 1.474 ( -0.000 -2.935 0.000) 2.935 1.581 ( 0.000 2.019 -0.000) 2.019 1.591 ( -0.000 -4.895 0.000) 4.895 1.687 ( -0.000 -2.875 0.000) 2.875 1.793 ( 0.000 1.222 -0.000) 1.222 1.801 ( -0.000 -1.047 0.000) 1.047 1.840 ( -0.000 -1.264 0.000) 1.264 1.856 ( -0.000 -0.853 0.000) 0.853 2.040 ( -0.000 -0.793 0.000) 0.793 2.071 ( -0.000 -0.676 0.000) 0.676 2.216 ( 0.000 1.438 -0.000) 1.438 2.245 ( -0.000 -1.453 0.000) 1.453 2.310 ( -0.000 -0.963 0.000) 0.963 2.406 ( -0.000 -1.467 0.000) 1.467 2.502 ( 0.000 0.410 -0.000) 0.410 2.515 ( -0.000 -1.097 0.000) 1.097 2.544 ( -0.000 -0.453 0.000) 0.453 2.606 ( 0.000 0.490 -0.000) 0.490 2.716 ( 0.000 0.323 -0.000) 0.323 2.791 ( 0.000 1.453 -0.000) 1.453 2.920 ( 0.000 1.726 -0.000) 1.726 2.997 ( -0.000 -2.567 0.000) 2.567 3.059 ( 0.000 2.354 -0.000) 2.354 3.095 ( -0.000 -0.702 0.000) 0.702 3.401 ( 0.000 8.359 -0.000) 8.359 3.461 ( 0.000 1.890 -0.000) 1.890 3.628 ( -0.000 -6.920 0.000) 6.920 3.676 ( 0.000 1.277 -0.000) 1.277 ======================= Grid point 51 (17/116) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.261 ( -1.914 0.000 13.562) 13.696 0.265 ( -0.965 0.000 13.775) 13.808 0.470 ( 4.136 -0.000 23.621) 23.981 1.231 ( 0.276 -0.000 1.318) 1.346 1.240 ( -1.676 0.000 -1.858) 2.503 1.251 ( 5.950 -0.000 0.644) 5.985 1.274 ( -5.698 0.000 1.389) 5.865 1.396 ( 1.594 -0.000 -1.218) 2.006 1.567 ( -0.997 0.000 -2.916) 3.081 1.685 ( 4.750 -0.000 1.698) 5.044 1.780 ( -6.572 0.000 -7.080) 9.660 1.860 ( -3.384 0.000 -4.372) 5.529 1.880 ( 3.036 -0.000 -3.183) 4.398 1.902 ( -4.340 0.000 -1.681) 4.654 1.966 ( 2.307 -0.000 -4.469) 5.029 2.028 ( 3.852 -0.000 -0.936) 3.964 2.143 ( 1.326 -0.000 0.402) 1.385 2.159 ( 1.759 -0.000 -0.007) 1.759 2.247 ( -5.302 0.000 2.026) 5.676 2.272 ( 2.066 -0.000 2.900) 3.561 2.335 ( -1.278 0.000 -2.372) 2.694 2.384 ( 1.142 -0.000 0.747) 1.365 2.398 ( 0.372 -0.000 1.244) 1.299 2.490 ( -4.038 0.000 1.803) 4.422 2.519 ( 0.990 -0.000 1.321) 1.651 2.680 ( -3.945 0.000 -2.156) 4.496 2.748 ( 1.114 -0.000 1.690) 2.024 2.847 ( -2.668 0.000 0.140) 2.672 2.855 ( 1.472 -0.000 3.003) 3.344 2.858 ( -10.345 0.000 0.500) 10.357 2.965 ( -2.035 0.000 -0.191) 2.044 3.096 ( 1.892 -0.000 2.497) 3.133 3.107 ( -3.179 0.000 -2.263) 3.902 3.300 ( 6.286 -0.000 3.073) 6.997 3.531 ( 1.312 -0.000 -2.652) 2.959 3.948 ( 12.523 -0.000 -3.543) 13.014 ======================= Grid point 52 (18/116) ======================= q-point: ( 0.14 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 4.828 -6.724 9.973) 12.961 0.501 ( 8.307 -5.149 11.004) 14.718 0.832 ( 10.587 -4.383 17.173) 20.645 1.176 ( -3.576 1.864 -1.498) 4.302 1.213 ( -2.654 -1.784 -0.252) 3.207 1.259 ( 1.689 0.717 0.994) 2.087 1.339 ( 2.521 -0.825 0.787) 2.767 1.432 ( 5.697 2.624 1.826) 6.532 1.521 ( -5.305 -0.877 -4.799) 7.207 1.621 ( -0.346 2.791 -2.063) 3.488 1.712 ( -1.252 5.094 -3.911) 6.543 1.735 ( -5.863 0.042 -5.074) 7.754 1.803 ( -1.476 -0.481 -4.984) 5.220 1.898 ( 2.344 -3.112 -3.622) 5.319 1.930 ( 0.816 2.455 -2.729) 3.760 2.031 ( 0.843 3.226 -0.912) 3.457 2.118 ( -6.152 -1.603 -3.173) 7.105 2.175 ( 0.200 0.924 1.476) 1.753 2.180 ( -2.129 0.860 2.570) 3.447 2.325 ( 1.662 3.384 0.296) 3.782 2.340 ( 1.759 -0.901 1.686) 2.598 2.381 ( -2.529 -0.690 -0.462) 2.662 2.407 ( -0.781 -0.075 1.776) 1.941 2.484 ( -1.479 1.489 1.979) 2.884 2.546 ( -0.137 -3.718 2.303) 4.376 2.600 ( -4.383 -0.025 -1.670) 4.690 2.747 ( -7.089 -1.203 2.986) 7.785 2.794 ( -0.040 -2.224 1.441) 2.650 2.823 ( -0.963 3.696 1.316) 4.040 2.908 ( 2.890 0.608 0.306) 2.969 2.958 ( -1.277 -4.407 0.309) 4.599 3.064 ( -1.825 -0.621 -0.356) 1.960 3.164 ( 4.564 0.537 2.555) 5.258 3.434 ( 7.693 -1.022 1.565) 7.917 3.525 ( 1.240 -0.445 -1.862) 2.281 3.951 ( 1.426 3.058 -5.532) 6.480 ======================= Grid point 53 (19/116) ======================= q-point: ( 0.29 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 5.861 -9.288 6.702) 12.866 0.780 ( 9.969 -4.821 8.745) 14.110 1.090 ( -2.623 1.573 -0.801) 3.161 1.104 ( 5.700 1.091 2.928) 6.500 1.204 ( -4.230 1.229 -0.706) 4.461 1.274 ( 0.715 0.371 2.361) 2.495 1.319 ( -0.490 0.325 -1.897) 1.986 1.425 ( -1.234 -3.741 -3.213) 5.084 1.528 ( 6.900 5.065 3.725) 9.335 1.564 ( -4.058 4.027 -3.838) 6.886 1.624 ( -4.100 -1.192 -3.256) 5.370 1.668 ( 5.317 0.825 4.418) 6.962 1.714 ( -1.984 -0.346 -5.961) 6.292 1.871 ( -6.552 -2.189 -4.625) 8.313 1.939 ( 4.023 -3.288 -2.692) 5.852 1.961 ( -0.404 5.583 0.235) 5.602 2.121 ( 1.189 -2.049 1.068) 2.598 2.135 ( -4.222 2.062 0.695) 4.750 2.162 ( -1.501 1.172 1.570) 2.468 2.301 ( 0.157 3.511 -0.242) 3.523 2.321 ( -3.989 1.082 -0.029) 4.134 2.385 ( 0.315 -3.091 -1.743) 3.562 2.417 ( 0.295 0.612 0.102) 0.688 2.451 ( -2.450 1.717 1.781) 3.482 2.553 ( -0.887 -0.291 0.470) 1.045 2.612 ( -1.573 -2.969 3.231) 4.662 2.708 ( -4.685 -2.348 1.912) 5.579 2.789 ( -0.745 4.166 3.688) 5.613 2.834 ( 0.157 -0.797 1.415) 1.632 2.934 ( 1.826 -1.173 -1.296) 2.528 2.994 ( -0.155 -3.123 -0.499) 3.166 3.050 ( -0.719 0.097 0.374) 0.816 3.253 ( 5.874 0.323 0.956) 5.960 3.508 ( 2.394 0.751 -0.945) 2.681 3.574 ( 5.579 -2.711 -0.250) 6.208 3.857 ( -1.678 3.349 -5.712) 6.831 ======================= Grid point 54 (20/116) ======================= q-point: (-0.57 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 4.024 -5.956 3.782) 8.122 0.990 ( -5.239 2.852 -1.304) 6.105 1.016 ( -3.980 6.910 -5.773) 9.845 1.022 ( 5.790 -1.141 3.683) 6.956 1.116 ( 1.688 1.237 -0.395) 2.130 1.336 ( 1.326 0.223 2.468) 2.810 1.343 ( 0.474 0.193 0.676) 0.848 1.432 ( 0.203 -5.398 -2.265) 5.858 1.454 ( -4.307 0.200 -2.184) 4.833 1.554 ( 2.262 2.824 0.025) 3.618 1.599 ( -0.470 -0.192 1.372) 1.463 1.688 ( -1.746 -3.545 -3.848) 5.515 1.736 ( -4.908 -3.879 -3.975) 7.412 1.824 ( 6.710 0.384 6.832) 9.583 1.923 ( 1.335 7.167 3.003) 7.885 2.002 ( 2.523 -2.546 -1.317) 3.819 2.071 ( -1.766 0.367 -0.035) 1.804 2.126 ( -1.399 -2.388 -0.658) 2.845 2.180 ( -0.802 1.609 2.008) 2.695 2.241 ( -2.281 2.055 -0.420) 3.099 2.277 ( -0.745 0.108 -1.271) 1.477 2.386 ( -0.415 -0.497 -0.768) 1.005 2.414 ( 0.203 -1.323 -1.454) 1.976 2.440 ( -1.222 -1.240 1.603) 2.366 2.569 ( -0.664 1.571 4.101) 4.441 2.634 ( -0.647 -3.867 0.332) 3.935 2.703 ( -2.668 0.167 2.819) 3.885 2.792 ( -0.483 4.298 5.793) 7.230 2.840 ( -0.163 1.344 0.448) 1.427 2.959 ( 1.645 -2.043 -1.643) 3.095 2.991 ( -1.345 -1.541 -1.550) 2.567 3.052 ( 0.122 0.481 0.813) 0.952 3.307 ( 2.787 1.393 -1.617) 3.510 3.518 ( 1.859 1.791 0.486) 2.627 3.670 ( 5.410 -3.542 -2.329) 6.873 3.732 ( -2.274 3.107 -6.169) 7.273 ======================= Grid point 55 (21/116) ======================= q-point: (-0.43 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -8.545 8.327 -6.174) 13.435 0.783 ( -8.091 10.855 -2.157) 13.709 1.045 ( 2.330 -1.496 -3.008) 4.089 1.075 ( 3.578 -1.456 1.520) 4.151 1.189 ( -13.033 5.556 -1.674) 14.267 1.253 ( 4.150 -3.069 3.485) 6.228 1.377 ( 0.270 2.045 1.432) 2.511 1.429 ( -2.083 -6.133 -2.052) 6.795 1.461 ( 3.203 -2.269 0.393) 3.945 1.600 ( -0.733 -0.330 2.026) 2.179 1.632 ( 5.575 -1.982 2.844) 6.565 1.657 ( -0.421 -2.054 0.577) 2.174 1.762 ( 3.462 -3.252 -0.869) 4.829 1.887 ( -0.408 -3.362 -1.130) 3.570 1.962 ( -3.034 -0.163 1.316) 3.311 2.003 ( 1.552 -0.455 1.609) 2.281 2.085 ( 1.746 1.653 0.630) 2.485 2.117 ( 0.188 2.355 -0.042) 2.362 2.163 ( -1.128 -1.009 1.059) 1.847 2.233 ( 2.893 -0.784 -1.589) 3.392 2.266 ( 0.878 -2.239 -1.902) 3.066 2.387 ( 1.224 -0.223 -1.189) 1.721 2.410 ( -1.507 -0.561 0.931) 1.858 2.467 ( -0.764 -0.848 1.687) 2.037 2.588 ( -1.044 0.021 5.272) 5.375 2.677 ( -2.291 2.482 1.325) 3.628 2.694 ( 1.310 -3.701 2.097) 4.451 2.798 ( -0.409 4.060 3.750) 5.542 2.825 ( -0.307 3.111 2.315) 3.890 2.954 ( -1.174 0.301 -1.329) 1.799 2.997 ( 1.654 -2.114 -1.205) 2.942 3.048 ( -0.617 1.640 0.844) 1.945 3.256 ( -2.858 2.299 -3.846) 5.314 3.535 ( 2.312 2.694 1.087) 3.713 3.580 ( -3.631 3.400 -6.995) 8.584 3.767 ( 5.989 -4.453 -3.996) 8.466 ======================= Grid point 56 (22/116) ======================= q-point: (-0.29 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( -9.402 10.010 -4.790) 14.545 0.532 ( -10.911 10.832 -0.279) 15.377 0.823 ( -19.564 11.029 -1.463) 22.507 1.074 ( 4.631 -0.443 -1.467) 4.878 1.171 ( 3.134 -1.287 0.608) 3.442 1.317 ( -2.908 -0.777 1.998) 3.613 1.376 ( -0.176 1.698 1.398) 2.207 1.424 ( -2.877 -4.078 -1.271) 5.150 1.542 ( 2.325 -2.482 0.190) 3.406 1.653 ( 3.730 -1.300 4.403) 5.915 1.712 ( 2.387 -2.679 0.491) 3.622 1.763 ( 4.812 -1.702 2.975) 5.908 1.845 ( 1.934 -1.648 0.039) 2.541 1.908 ( 0.068 -4.163 -2.981) 5.120 1.909 ( 0.786 -5.068 -2.115) 5.548 2.028 ( -0.255 -1.818 0.141) 1.841 2.060 ( -1.621 0.264 -2.104) 2.669 2.153 ( 1.860 2.316 2.916) 4.163 2.172 ( 0.583 -1.513 0.012) 1.622 2.267 ( 3.079 0.728 0.664) 3.233 2.312 ( 2.362 -2.383 -0.401) 3.379 2.378 ( -2.029 -3.354 -2.987) 4.928 2.405 ( -1.298 -0.730 0.854) 1.717 2.464 ( 1.639 4.213 2.125) 4.996 2.614 ( -1.618 4.335 0.545) 4.659 2.668 ( -0.603 -2.351 5.783) 6.271 2.747 ( -1.146 -0.510 2.032) 2.388 2.794 ( 0.370 1.149 1.264) 1.747 2.823 ( -0.344 3.353 4.687) 5.773 2.918 ( -1.337 0.660 -1.113) 1.860 3.006 ( -1.117 2.346 -0.048) 2.599 3.052 ( 3.353 1.049 2.055) 4.070 3.143 ( -4.451 0.935 -3.108) 5.509 3.416 ( -4.604 3.165 -7.152) 9.075 3.545 ( 2.083 2.436 -0.226) 3.213 3.826 ( 4.043 -3.608 -6.248) 8.270 ======================= Grid point 57 (23/116) ======================= q-point: (-0.14 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.253 ( -9.009 7.816 5.354) 13.073 0.300 ( -13.075 6.790 6.042) 15.924 0.466 ( -17.234 14.607 9.221) 24.401 1.149 ( 6.417 -1.001 -0.222) 6.499 1.212 ( 1.681 0.365 0.525) 1.798 1.284 ( -3.881 -0.182 0.809) 3.969 1.343 ( -4.870 0.636 1.360) 5.096 1.404 ( -0.880 -1.035 -1.985) 2.406 1.599 ( 2.254 -1.837 1.549) 3.294 1.647 ( -2.742 0.323 -4.995) 5.707 1.816 ( 6.532 -1.913 2.041) 7.106 1.857 ( 3.611 -1.539 0.287) 3.936 1.891 ( -0.306 -1.345 -4.702) 4.900 1.912 ( 2.350 -2.376 2.226) 4.016 1.970 ( 0.164 -2.447 -1.925) 3.118 2.003 ( -2.713 -1.103 -1.542) 3.310 2.093 ( 6.804 -2.215 -1.434) 7.298 2.166 ( -1.846 -1.731 -2.724) 3.718 2.195 ( 1.528 -0.164 5.057) 5.286 2.273 ( -1.453 2.025 0.297) 2.510 2.345 ( -0.121 -2.943 1.311) 3.224 2.375 ( 1.319 -0.056 -0.841) 1.565 2.407 ( -2.191 -1.215 0.306) 2.525 2.484 ( 2.252 0.809 -0.003) 2.393 2.543 ( -2.142 5.224 1.754) 5.912 2.729 ( 0.237 3.301 1.614) 3.682 2.742 ( -1.782 -0.963 2.599) 3.295 2.791 ( -1.489 -4.015 1.371) 4.497 2.861 ( 0.598 -0.130 2.132) 2.218 2.899 ( 2.406 3.112 4.345) 5.861 2.968 ( -2.327 -0.368 0.422) 2.393 3.082 ( -1.589 0.164 0.235) 1.615 3.132 ( 3.385 0.177 2.661) 4.309 3.271 ( -1.954 2.367 -3.814) 4.896 3.542 ( 1.803 1.455 -1.710) 2.880 3.805 ( 1.322 0.794 -3.863) 4.159 ======================= Grid point 59 (24/116) ======================= q-point: ( 0.14 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 5.008 -0.000 9.756) 10.967 0.729 ( 10.955 -0.000 9.819) 14.711 1.106 ( -3.269 0.000 1.686) 3.678 1.110 ( 7.627 -0.000 6.964) 10.328 1.193 ( 0.013 -0.000 -0.261) 0.262 1.296 ( 1.086 -0.000 0.241) 1.112 1.346 ( -0.976 0.000 0.478) 1.087 1.365 ( -3.662 0.000 -6.646) 7.588 1.578 ( 3.265 -0.000 -0.095) 3.267 1.605 ( -3.896 0.000 -3.559) 5.277 1.634 ( 1.396 -0.000 -1.318) 1.920 1.664 ( -0.054 0.000 -1.832) 1.833 1.744 ( 0.497 -0.000 -2.505) 2.554 1.825 ( -9.199 0.000 -6.714) 11.388 1.897 ( 5.115 -0.000 -3.770) 6.354 2.029 ( 0.765 -0.000 0.791) 1.100 2.092 ( 0.185 -0.000 -0.102) 0.211 2.163 ( -3.454 0.000 -0.169) 3.458 2.170 ( -3.769 0.000 5.131) 6.366 2.322 ( -3.458 0.000 -1.276) 3.686 2.347 ( 0.770 -0.000 -1.469) 1.658 2.357 ( -0.727 0.000 -0.225) 0.761 2.422 ( -0.385 0.000 2.653) 2.681 2.482 ( -0.305 0.000 -3.920) 3.932 2.523 ( -2.763 0.000 1.395) 3.096 2.605 ( -0.469 0.000 7.952) 7.966 2.677 ( -4.769 0.000 1.787) 5.093 2.799 ( 0.036 -0.000 1.122) 1.122 2.883 ( 0.672 -0.000 2.565) 2.652 2.885 ( -1.176 0.000 -1.296) 1.750 2.956 ( 1.076 -0.000 1.226) 1.632 3.047 ( -0.433 0.000 -0.047) 0.436 3.269 ( 7.479 -0.000 1.181) 7.571 3.530 ( 1.167 -0.000 0.324) 1.211 3.530 ( 6.127 -0.000 -0.790) 6.178 3.891 ( -2.037 0.000 -6.472) 6.785 ======================= Grid point 60 (25/116) ======================= q-point: ( 0.29 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 5.859 -4.954 7.059) 10.426 0.972 ( 9.966 -1.681 7.089) 12.345 1.017 ( -5.691 0.452 -1.225) 5.839 1.129 ( -5.244 2.505 -1.686) 6.051 1.204 ( 0.697 5.295 -2.936) 6.094 1.303 ( -0.251 -2.140 1.985) 2.930 1.329 ( -3.075 -1.260 1.559) 3.671 1.369 ( 5.588 -0.854 -2.877) 6.342 1.489 ( -4.036 1.784 -4.523) 6.319 1.533 ( -1.805 -2.918 -1.863) 3.904 1.619 ( -1.339 -1.501 -2.969) 3.586 1.631 ( -1.947 -0.792 -2.388) 3.181 1.721 ( -1.385 3.120 -1.517) 3.735 1.840 ( 8.138 0.469 5.381) 9.767 1.951 ( 3.668 -1.924 -2.310) 4.743 2.037 ( -0.024 1.052 -0.770) 1.304 2.071 ( -0.056 -1.761 -0.927) 1.991 2.103 ( -2.969 4.882 3.718) 6.817 2.178 ( -4.617 -1.519 3.710) 6.115 2.270 ( -4.038 -0.060 0.417) 4.060 2.302 ( -0.964 1.746 -2.352) 3.084 2.354 ( 0.591 -1.264 -1.184) 1.830 2.431 ( 0.936 1.896 0.055) 2.115 2.442 ( -2.186 1.354 -0.081) 2.573 2.527 ( 0.595 -5.449 -0.709) 5.527 2.632 ( -1.996 2.920 3.414) 4.916 2.683 ( -2.565 -1.666 4.407) 5.364 2.815 ( -0.354 -0.532 2.662) 2.738 2.882 ( 1.614 0.464 1.905) 2.539 2.912 ( 0.070 -0.155 0.358) 0.396 2.974 ( -0.045 -0.637 0.096) 0.646 3.042 ( -0.634 -0.728 -0.191) 0.984 3.369 ( 7.846 3.199 -0.650) 8.498 3.549 ( 1.550 1.356 1.656) 2.643 3.594 ( 3.522 -3.488 -2.341) 5.482 3.779 ( -3.113 1.377 -6.798) 7.603 ======================= Grid point 61 (26/116) ======================= q-point: (-0.57 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( -6.816 3.800 -2.727) 8.266 0.936 ( -0.511 -2.040 0.783) 2.244 1.004 ( -0.414 5.434 -1.780) 5.733 1.093 ( -1.146 2.777 -2.667) 4.017 1.185 ( 6.500 -2.725 4.601) 8.417 1.253 ( -9.083 -1.549 1.377) 9.317 1.324 ( -1.643 -3.385 0.169) 3.767 1.423 ( 1.684 0.910 -1.388) 2.365 1.438 ( 1.587 1.030 1.374) 2.338 1.574 ( 0.926 -5.103 0.999) 5.282 1.613 ( -1.280 -1.493 -1.714) 2.608 1.633 ( 3.529 0.161 0.901) 3.646 1.676 ( 2.509 0.727 -0.288) 2.628 1.891 ( -1.169 1.709 -1.264) 2.426 1.913 ( -5.827 -3.213 -3.164) 7.368 2.042 ( -4.854 1.369 0.215) 5.048 2.073 ( 1.723 0.529 0.448) 1.858 2.113 ( 4.029 -0.685 1.414) 4.325 2.186 ( 1.849 -1.109 0.412) 2.195 2.216 ( 0.372 2.717 -0.770) 2.848 2.292 ( 0.123 1.119 1.658) 2.004 2.388 ( -2.420 0.106 0.617) 2.499 2.406 ( 1.408 -0.631 -0.289) 1.570 2.427 ( 1.120 -0.676 2.884) 3.167 2.599 ( 1.004 -5.778 -0.601) 5.895 2.618 ( -1.434 1.774 3.566) 4.233 2.680 ( -3.286 -1.313 0.725) 3.612 2.847 ( 0.797 2.240 3.494) 4.226 2.905 ( -1.031 3.549 4.634) 5.927 2.943 ( 2.929 -2.878 -0.844) 4.191 2.966 ( -0.427 0.553 -0.561) 0.896 3.041 ( -0.961 -1.260 0.284) 1.610 3.363 ( 2.209 7.318 -3.605) 8.452 3.586 ( 1.789 2.119 3.409) 4.394 3.634 ( -2.180 0.746 -6.388) 6.791 3.667 ( 2.698 -4.496 -4.899) 7.176 ======================= Grid point 62 (27/116) ======================= q-point: (-0.43 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( -8.957 8.309 -3.039) 12.589 0.732 ( -11.843 9.228 -1.657) 15.105 1.022 ( 1.986 3.299 -5.038) 6.341 1.109 ( -0.528 -0.893 2.178) 2.412 1.143 ( -1.362 5.973 2.557) 6.638 1.294 ( -0.458 -1.543 2.051) 2.608 1.336 ( -3.257 -2.662 1.411) 4.437 1.424 ( 1.813 0.357 0.683) 1.969 1.467 ( 1.512 -2.408 -0.197) 2.850 1.624 ( 1.059 -2.388 4.123) 4.881 1.671 ( 1.369 -1.593 1.138) 2.389 1.704 ( 3.497 -6.041 0.163) 6.983 1.753 ( 5.070 -3.250 0.895) 6.088 1.834 ( -5.239 -2.066 -0.904) 5.704 1.859 ( 1.661 -1.827 -3.793) 4.526 1.964 ( -5.326 -2.668 -1.962) 6.271 2.071 ( -1.145 0.144 1.072) 1.575 2.117 ( -1.637 -1.057 -1.771) 2.634 2.245 ( 3.951 1.407 -0.168) 4.198 2.273 ( 5.446 1.176 1.350) 5.732 2.296 ( -0.512 0.539 2.307) 2.424 2.343 ( 0.834 0.160 -2.952) 3.072 2.386 ( -1.894 -0.794 0.087) 2.055 2.536 ( 2.501 2.470 4.917) 6.044 2.622 ( -0.130 -2.964 0.507) 3.010 2.647 ( -1.751 -1.283 0.136) 2.175 2.667 ( -1.938 -4.070 3.029) 5.431 2.851 ( -0.476 2.914 0.574) 3.008 2.893 ( -3.105 3.318 4.188) 6.180 2.946 ( 1.859 1.806 -0.557) 2.650 3.008 ( 2.290 -1.333 1.233) 2.922 3.057 ( 1.157 -0.049 1.792) 2.134 3.245 ( -1.101 8.024 -4.283) 9.162 3.484 ( -4.087 3.417 -6.783) 8.625 3.608 ( 1.092 3.500 2.240) 4.296 3.730 ( 3.652 -6.131 -5.432) 8.968 ======================= Grid point 63 (28/116) ======================= q-point: (-0.29 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( -10.087 8.788 2.700) 13.648 0.487 ( -7.296 12.504 2.013) 14.616 0.844 ( -5.567 19.887 4.391) 21.113 1.121 ( 5.494 -1.265 -1.293) 5.784 1.205 ( 2.157 -1.551 0.826) 2.782 1.274 ( -4.312 -0.940 0.583) 4.451 1.320 ( -4.432 -2.033 0.994) 4.976 1.436 ( 0.954 3.732 0.229) 3.859 1.520 ( 0.496 -5.610 -0.017) 5.632 1.644 ( -1.675 -2.072 -3.116) 4.099 1.746 ( 2.806 -3.402 0.575) 4.447 1.804 ( -0.076 -3.885 -0.032) 3.886 1.844 ( 1.043 -4.161 -1.066) 4.421 1.848 ( 2.399 -4.094 -0.755) 4.805 1.883 ( 4.590 -4.479 2.152) 6.765 1.941 ( -2.644 -3.836 0.005) 4.659 2.077 ( 1.947 0.059 -1.307) 2.346 2.105 ( -1.363 -2.882 0.713) 3.267 2.233 ( -1.304 0.646 -0.897) 1.710 2.252 ( -2.187 -0.342 -3.486) 4.129 2.326 ( 1.148 0.905 3.399) 3.700 2.380 ( 1.000 -0.498 0.748) 1.344 2.407 ( 4.148 0.742 -0.745) 4.279 2.532 ( -1.384 2.855 0.030) 3.173 2.614 ( -1.872 1.604 3.019) 3.898 2.695 ( 0.521 -2.196 2.954) 3.718 2.724 ( -0.761 -4.473 1.952) 4.940 2.794 ( -2.881 0.578 -2.043) 3.578 2.850 ( -3.428 2.810 3.053) 5.382 2.955 ( 1.918 2.955 0.210) 3.529 3.037 ( 0.872 3.995 0.243) 4.096 3.093 ( 0.158 0.411 0.791) 0.905 3.145 ( 0.945 2.918 -0.469) 3.103 3.343 ( -1.412 4.450 -3.667) 5.937 3.597 ( 0.915 3.765 -0.385) 3.893 3.768 ( 3.189 -4.333 -3.975) 6.690 ======================= Grid point 64 (29/116) ======================= q-point: (-0.14 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 1.330 9.387 8.461) 12.707 0.404 ( 2.629 9.408 10.526) 14.360 0.687 ( -0.483 18.354 14.031) 23.108 1.211 ( 3.880 -1.561 0.500) 4.212 1.222 ( -2.949 -1.669 -2.313) 4.102 1.255 ( 3.668 -1.014 1.164) 3.979 1.276 ( -4.635 -0.056 0.693) 4.687 1.402 ( -0.253 2.429 -0.191) 2.450 1.561 ( -0.309 -2.624 -0.660) 2.724 1.641 ( 1.292 -2.453 -2.766) 3.917 1.724 ( -3.419 -4.908 -4.819) 7.682 1.829 ( -2.186 -2.312 -2.408) 3.990 1.850 ( 0.869 -3.691 -5.250) 6.476 1.906 ( -3.588 -1.201 0.070) 3.784 1.961 ( 1.532 0.181 -1.672) 2.274 1.986 ( 3.112 -3.503 1.907) 5.059 2.097 ( 0.073 -4.833 -0.905) 4.918 2.135 ( 1.316 -0.767 1.117) 1.889 2.220 ( 0.126 -2.760 -0.817) 2.881 2.249 ( 1.687 -2.205 1.225) 3.034 2.347 ( -3.073 2.618 3.162) 5.128 2.394 ( 0.130 0.462 0.093) 0.489 2.404 ( 0.893 1.049 -0.838) 1.612 2.485 ( -1.861 -0.613 0.477) 2.017 2.594 ( -0.840 5.469 0.523) 5.558 2.690 ( -4.816 1.292 -0.945) 5.075 2.753 ( -2.483 -3.513 3.814) 5.749 2.779 ( 0.054 -0.859 0.748) 1.141 2.849 ( -0.532 -1.340 1.860) 2.353 2.919 ( -2.498 5.045 -1.887) 5.938 2.988 ( 0.332 2.375 0.722) 2.504 3.088 ( -0.687 -0.257 0.605) 0.950 3.127 ( -0.927 2.046 -0.397) 2.281 3.333 ( 6.036 2.983 1.900) 6.996 3.550 ( 0.007 2.008 -2.692) 3.358 3.874 ( 7.727 -5.208 -0.637) 9.341 ======================= Grid point 67 (30/116) ======================= q-point: ( 0.29 -0.71 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 4.872 -0.000 5.653) 7.463 0.919 ( -5.314 0.000 -3.285) 6.248 1.111 ( 2.332 -0.000 -0.847) 2.481 1.114 ( -10.915 0.000 -5.424) 12.188 1.155 ( 7.453 -0.000 5.197) 9.086 1.224 ( -9.657 0.000 1.688) 9.804 1.298 ( -1.123 0.000 2.064) 2.350 1.424 ( 3.555 -0.000 -2.209) 4.185 1.437 ( 3.882 -0.000 -4.952) 6.292 1.511 ( -0.694 0.000 3.323) 3.395 1.567 ( -0.668 0.000 0.899) 1.120 1.644 ( 4.672 -0.000 0.720) 4.727 1.731 ( -0.278 0.000 -1.334) 1.362 1.877 ( -5.442 0.000 -3.468) 6.453 1.910 ( -1.960 0.000 -1.569) 2.511 2.037 ( -6.355 0.000 -1.029) 6.437 2.080 ( 6.649 -0.000 -0.440) 6.663 2.115 ( 3.474 -0.000 0.254) 3.483 2.218 ( -3.439 0.000 1.516) 3.758 2.255 ( -0.049 0.000 5.056) 5.056 2.264 ( -0.354 0.000 -3.414) 3.432 2.370 ( 0.801 -0.000 4.518) 4.589 2.390 ( -2.177 0.000 2.907) 3.631 2.469 ( 0.214 -0.000 -0.064) 0.224 2.499 ( 2.821 -0.000 -3.838) 4.763 2.651 ( -0.960 0.000 1.028) 1.407 2.661 ( -3.742 0.000 2.661) 4.592 2.872 ( 1.305 -0.000 5.665) 5.813 2.906 ( 3.752 -0.000 -1.108) 3.912 2.941 ( -1.500 0.000 2.158) 2.628 2.976 ( 0.090 -0.000 0.968) 0.973 3.023 ( -0.813 0.000 0.619) 1.022 3.487 ( 7.687 -0.000 -2.792) 8.178 3.545 ( 0.458 -0.000 -5.756) 5.775 3.612 ( 0.822 -0.000 4.676) 4.748 3.667 ( -3.693 0.000 -7.072) 7.978 ======================= Grid point 69 (31/116) ======================= q-point: (-0.57 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( -6.952 3.752 -2.737) 8.360 0.863 ( -13.220 3.884 -0.267) 13.781 1.021 ( 3.285 -4.335 4.596) 7.121 1.095 ( 3.002 5.554 -4.642) 7.836 1.191 ( -0.789 -3.130 0.321) 3.243 1.272 ( 2.373 -0.085 1.726) 2.935 1.319 ( 0.759 -1.260 3.121) 3.451 1.414 ( -2.145 0.776 1.311) 2.631 1.476 ( 3.559 -1.507 -1.632) 4.195 1.562 ( 0.874 -1.905 1.738) 2.723 1.587 ( -1.223 -1.933 2.375) 3.297 1.690 ( -0.051 2.431 -0.211) 2.441 1.738 ( 5.229 -0.525 1.806) 5.557 1.795 ( -1.816 -1.090 -2.074) 2.964 1.843 ( -2.791 -0.282 -2.620) 3.838 1.931 ( -5.877 -0.848 -2.651) 6.503 2.092 ( -3.572 1.010 -0.954) 3.833 2.128 ( -0.041 2.458 -0.267) 2.473 2.217 ( 3.309 -1.366 0.443) 3.607 2.274 ( -2.242 -3.278 0.046) 3.972 2.311 ( 3.913 1.538 2.747) 5.022 2.338 ( -0.675 -1.151 1.899) 2.321 2.421 ( 0.342 3.203 -3.907) 5.063 2.499 ( -0.555 -5.471 -3.046) 6.286 2.564 ( 6.152 0.614 7.687) 9.864 2.639 ( -1.960 0.151 2.043) 2.835 2.646 ( -2.201 -0.297 0.952) 2.417 2.894 ( -4.098 1.340 -0.262) 4.319 2.932 ( -0.828 0.509 3.260) 3.402 2.958 ( 3.242 -0.803 -0.016) 3.340 3.001 ( 2.360 1.073 2.555) 3.640 3.053 ( 1.637 -0.344 2.493) 3.002 3.413 ( 0.573 8.561 -5.682) 10.290 3.534 ( -3.152 1.324 -6.568) 7.405 3.592 ( 2.848 -7.463 -5.246) 9.557 3.663 ( 0.712 1.582 3.895) 4.264 ======================= Grid point 70 (32/116) ======================= q-point: (-0.43 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( -9.097 6.648 1.092) 11.320 0.706 ( -5.897 8.766 4.525) 11.493 1.065 ( 6.115 2.413 -4.885) 8.190 1.143 ( 2.115 -2.697 2.539) 4.265 1.177 ( -2.075 2.042 -0.512) 2.956 1.266 ( -2.461 1.073 0.320) 2.704 1.344 ( -4.200 6.862 4.773) 9.355 1.401 ( 0.608 -5.379 -0.869) 5.482 1.491 ( 1.715 -0.160 -1.455) 2.255 1.563 ( -1.862 -4.314 -1.190) 4.848 1.669 ( -0.065 -4.766 1.691) 5.057 1.722 ( 2.917 -2.819 3.385) 5.283 1.781 ( -2.990 -0.571 -3.945) 4.983 1.794 ( 1.528 -1.498 -1.583) 2.662 1.840 ( 3.928 -0.967 3.004) 5.039 1.875 ( -1.395 -2.799 0.136) 3.130 2.066 ( -0.551 -0.452 2.336) 2.443 2.088 ( -1.664 0.316 -1.009) 1.971 2.230 ( -4.211 0.438 -1.554) 4.510 2.251 ( 0.579 -0.651 -2.733) 2.868 2.333 ( -1.315 -1.859 2.118) 3.110 2.378 ( 2.692 0.839 -1.659) 3.272 2.430 ( 6.141 1.056 0.267) 6.237 2.531 ( 0.084 -3.690 -1.383) 3.942 2.611 ( -2.461 -1.567 3.354) 4.446 2.627 ( -2.437 -0.064 1.803) 3.032 2.699 ( 2.664 0.122 2.445) 3.618 2.814 ( -4.481 1.566 0.568) 4.780 2.920 ( -1.989 3.149 2.061) 4.257 3.005 ( 2.404 -0.100 -0.051) 2.407 3.041 ( 0.295 0.249 1.204) 1.265 3.097 ( 0.953 -0.137 0.882) 1.306 3.281 ( 1.395 8.966 -4.257) 10.023 3.423 ( -0.653 3.292 -3.685) 4.984 3.642 ( 0.958 -5.411 -5.253) 7.603 3.679 ( 1.844 1.228 1.908) 2.924 ======================= Grid point 71 (33/116) ======================= q-point: (-0.29 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 1.904 7.398 6.645) 10.125 0.626 ( 1.036 11.845 6.821) 13.708 1.034 ( 0.313 13.809 2.397) 14.019 1.153 ( 3.933 -4.194 -1.464) 5.933 1.171 ( -3.792 -3.671 -1.748) 5.559 1.234 ( 0.293 1.523 1.714) 2.312 1.300 ( -2.034 2.458 3.154) 4.486 1.443 ( -0.829 -6.591 -1.994) 6.935 1.474 ( -1.282 3.220 -1.204) 3.669 1.609 ( 2.197 -4.967 0.674) 5.473 1.655 ( -3.354 0.628 -4.415) 5.580 1.730 ( -1.375 -6.330 -1.357) 6.618 1.801 ( -1.735 -2.564 -2.444) 3.945 1.838 ( -0.189 -4.190 0.996) 4.311 1.905 ( 2.273 -3.451 2.027) 4.603 1.953 ( 3.310 -1.239 4.825) 5.981 2.038 ( -2.680 -0.807 -4.114) 4.975 2.121 ( 1.381 -0.497 3.555) 3.846 2.177 ( 0.980 -0.925 -1.346) 1.904 2.234 ( 1.087 -0.700 -2.012) 2.391 2.355 ( -2.006 -1.779 2.379) 3.585 2.402 ( 1.184 1.639 1.164) 2.333 2.441 ( 0.263 1.462 -3.428) 3.736 2.503 ( -2.661 1.879 -0.987) 3.404 2.629 ( -1.032 -1.670 1.071) 2.236 2.665 ( -1.624 -5.689 1.883) 6.209 2.708 ( -2.659 -0.157 2.284) 3.509 2.789 ( 0.625 3.611 1.456) 3.943 2.875 ( -1.381 3.020 1.623) 3.696 2.984 ( -1.231 2.563 -1.249) 3.105 3.038 ( -1.492 -0.077 -1.293) 1.976 3.077 ( -2.490 -0.393 -1.650) 3.012 3.214 ( 4.025 7.359 -0.801) 8.426 3.403 ( 5.258 3.747 0.492) 6.475 3.593 ( -1.792 1.448 -3.180) 3.927 3.769 ( 5.079 -5.204 -0.388) 7.282 ======================= Grid point 72 (34/116) ======================= q-point: (-0.14 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 8.865 8.198 6.931) 13.922 0.656 ( 6.325 9.047 7.444) 13.314 0.982 ( 3.987 8.840 7.241) 12.103 1.131 ( -2.793 -3.086 -2.435) 4.823 1.239 ( 1.652 -1.874 -1.109) 2.734 1.244 ( -2.834 1.841 4.725) 5.809 1.322 ( 4.218 -2.264 1.699) 5.080 1.403 ( -2.453 -0.235 -0.981) 2.652 1.480 ( 0.515 -4.886 -4.064) 6.376 1.576 ( -1.730 1.039 0.790) 2.167 1.645 ( -1.862 -2.823 -3.693) 5.008 1.726 ( -4.041 -1.353 -3.148) 5.298 1.775 ( 0.543 -1.518 -4.376) 4.664 1.858 ( -0.129 -4.585 1.488) 4.822 1.948 ( -1.225 -0.360 -0.947) 1.590 1.991 ( 1.482 0.996 -1.984) 2.669 2.077 ( 1.874 -5.340 4.826) 7.438 2.151 ( 0.021 -0.515 -0.385) 0.643 2.185 ( -1.048 0.874 -4.612) 4.810 2.263 ( 1.119 -2.139 1.706) 2.956 2.346 ( -4.201 -0.477 3.232) 5.321 2.397 ( 0.124 -1.394 -0.606) 1.525 2.411 ( 0.290 1.748 0.408) 1.819 2.451 ( -1.891 -0.179 -0.143) 1.905 2.593 ( -4.597 0.193 0.629) 4.644 2.670 ( -1.191 5.959 -0.771) 6.126 2.724 ( -2.291 -2.879 3.665) 5.193 2.776 ( 0.217 -1.675 0.451) 1.748 2.842 ( -3.634 1.842 -0.156) 4.077 2.931 ( 0.603 2.885 -0.382) 2.972 3.010 ( 0.826 0.696 -0.429) 1.163 3.060 ( -1.596 -1.533 0.347) 2.240 3.203 ( 3.800 5.359 0.784) 6.616 3.468 ( 6.692 2.393 -0.033) 7.107 3.543 ( 1.212 1.308 -1.553) 2.365 3.860 ( 1.896 -5.603 -3.044) 6.653 ======================= Grid point 76 (35/116) ======================= q-point: ( 0.43 -0.57 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( -9.014 0.000 0.234) 9.017 0.793 ( -4.631 0.000 5.725) 7.364 1.094 ( 2.224 -0.000 2.329) 3.220 1.109 ( -1.676 0.000 -0.300) 1.702 1.179 ( 4.764 -0.000 -4.264) 6.393 1.282 ( -1.317 0.000 -2.171) 2.540 1.318 ( 1.685 -0.000 0.222) 1.699 1.456 ( -1.579 0.000 5.705) 5.920 1.484 ( -4.544 0.000 -1.929) 4.937 1.496 ( 3.854 -0.000 -2.995) 4.880 1.643 ( -0.018 0.000 5.201) 5.201 1.694 ( -2.212 0.000 0.802) 2.353 1.777 ( -0.215 0.000 -3.179) 3.186 1.781 ( 1.116 -0.000 -1.697) 2.031 1.832 ( 3.120 -0.000 4.433) 5.421 1.846 ( -0.752 0.000 -1.730) 1.886 2.064 ( -1.671 0.000 3.278) 3.679 2.097 ( -4.309 0.000 -0.796) 4.382 2.236 ( -0.602 0.000 -0.620) 0.864 2.246 ( -1.080 0.000 -1.713) 2.025 2.306 ( -1.010 0.000 1.915) 2.165 2.357 ( 1.363 -0.000 -5.419) 5.588 2.442 ( 6.309 -0.000 1.114) 6.406 2.498 ( 2.244 -0.000 0.926) 2.428 2.604 ( -4.248 0.000 1.970) 4.683 2.626 ( -1.961 0.000 0.246) 1.976 2.701 ( 3.278 -0.000 2.564) 4.162 2.838 ( -4.147 0.000 1.742) 4.498 2.950 ( -1.252 0.000 1.979) 2.342 2.978 ( 0.726 -0.000 0.285) 0.780 3.068 ( 1.714 -0.000 1.361) 2.188 3.088 ( 0.358 -0.000 0.271) 0.449 3.416 ( 1.272 -0.000 -4.520) 4.696 3.471 ( -0.413 0.000 -2.204) 2.243 3.515 ( 3.612 -0.000 -7.663) 8.472 3.707 ( -0.534 0.000 2.579) 2.634 ======================= Grid point 78 (36/116) ======================= q-point: (-0.43 0.43 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 2.124 3.272 3.917) 5.528 0.813 ( -0.634 5.909 8.941) 10.736 1.080 ( -2.744 -2.565 -3.061) 4.846 1.103 ( -0.783 -2.075 -0.237) 2.230 1.155 ( 1.051 1.913 -5.208) 5.647 1.280 ( 3.126 0.766 -0.242) 3.227 1.350 ( -0.562 -2.670 0.244) 2.740 1.406 ( -5.982 5.133 2.934) 8.411 1.483 ( 1.605 -1.046 -3.097) 3.641 1.515 ( 1.293 -3.912 0.404) 4.140 1.644 ( -2.757 -0.243 1.862) 3.336 1.672 ( -1.698 -0.867 -0.843) 2.084 1.759 ( -0.013 0.071 -1.076) 1.079 1.798 ( 1.068 -1.323 -0.455) 1.760 1.868 ( 2.720 -0.145 1.679) 3.199 1.920 ( 0.508 -1.602 5.713) 5.955 2.055 ( 0.505 1.630 -1.312) 2.152 2.116 ( 0.717 -0.191 6.395) 6.438 2.165 ( -1.527 -0.495 -3.952) 4.266 2.216 ( -0.043 -0.909 -2.286) 2.460 2.319 ( -1.072 -1.095 1.174) 1.930 2.396 ( 2.850 -2.372 -1.589) 4.034 2.478 ( 0.905 2.324 -1.304) 2.814 2.522 ( 0.651 -1.217 -0.588) 1.500 2.573 ( -3.639 0.344 0.137) 3.658 2.609 ( -2.240 -1.815 2.727) 3.968 2.711 ( -2.040 0.171 0.199) 2.057 2.844 ( 0.693 1.775 4.947) 5.301 2.932 ( -2.077 1.921 0.608) 2.894 2.994 ( -0.448 -2.165 -0.267) 2.227 3.035 ( -2.519 2.038 -2.656) 4.189 3.069 ( -2.671 -0.938 -2.262) 3.624 3.380 ( 5.024 8.689 -2.948) 10.461 3.460 ( 4.881 1.719 -0.811) 5.238 3.548 ( 2.049 -6.279 -3.997) 7.720 3.713 ( -0.194 -0.373 0.758) 0.867 ======================= Grid point 79 (37/116) ======================= q-point: (-0.29 0.43 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 10.067 4.787 5.229) 12.313 0.834 ( 3.854 8.392 5.279) 10.637 1.029 ( -4.167 -5.548 -2.728) 7.456 1.081 ( -0.834 0.689 -3.454) 3.620 1.181 ( 3.244 -2.863 0.365) 4.342 1.285 ( -4.781 0.338 -1.061) 4.909 1.315 ( -0.358 1.142 2.059) 2.381 1.389 ( 1.605 -0.282 3.294) 3.675 1.448 ( -0.848 -0.733 -1.673) 2.014 1.568 ( -1.319 -0.870 0.024) 1.580 1.635 ( -0.675 1.797 -1.421) 2.388 1.674 ( 0.571 -3.438 0.955) 3.613 1.748 ( -1.682 -1.363 -1.105) 2.431 1.803 ( 0.924 -0.042 1.069) 1.414 1.948 ( 1.538 -0.758 2.523) 3.051 1.970 ( 1.107 -1.941 0.423) 2.274 2.030 ( 1.138 1.612 1.397) 2.418 2.156 ( -0.134 0.765 -0.941) 1.220 2.187 ( 2.595 -0.554 -2.535) 3.670 2.231 ( 1.634 -1.875 2.051) 3.224 2.311 ( -4.362 -2.596 0.973) 5.168 2.378 ( -2.793 -0.411 -1.226) 3.077 2.456 ( -0.450 2.466 1.418) 2.880 2.460 ( -1.950 0.964 -2.810) 3.554 2.600 ( -3.396 0.279 1.696) 3.806 2.632 ( 1.725 -5.876 2.859) 6.758 2.698 ( -1.955 -0.730 2.439) 3.210 2.830 ( -1.516 5.563 -2.402) 6.246 2.887 ( -3.884 2.030 -0.285) 4.391 2.968 ( -0.386 0.800 0.155) 0.901 3.000 ( -0.748 -1.770 -0.720) 2.052 3.022 ( -1.377 -1.718 -0.973) 2.407 3.335 ( 4.940 7.145 -3.408) 9.331 3.519 ( 4.957 2.429 -1.139) 5.636 3.564 ( 2.567 0.577 -0.837) 2.761 3.748 ( 0.729 -5.552 -1.622) 5.830 ======================= Grid point 80 (38/116) ======================= q-point: (-0.14 0.43 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 6.402 6.708 4.301) 10.222 0.891 ( 8.273 5.379 5.106) 11.111 1.024 ( -3.663 -6.084 -2.047) 7.390 1.054 ( 2.559 -2.873 -4.595) 5.993 1.142 ( -6.819 -2.039 -2.510) 7.547 1.267 ( 2.300 -1.632 -0.484) 2.861 1.352 ( -2.062 0.633 2.907) 3.620 1.442 ( 5.047 -0.166 1.989) 5.428 1.500 ( 1.262 -0.784 1.379) 2.027 1.522 ( -1.338 3.526 -0.017) 3.772 1.612 ( -0.815 -1.768 0.606) 2.039 1.668 ( -0.938 0.647 1.424) 1.824 1.749 ( 0.410 -0.423 -0.100) 0.597 1.843 ( 2.313 -1.112 -0.018) 2.566 1.925 ( -4.603 2.631 -4.108) 6.707 2.002 ( 1.560 1.845 -1.478) 2.832 2.068 ( -0.688 -4.360 1.204) 4.575 2.129 ( 0.403 -1.905 -1.380) 2.387 2.154 ( -0.450 0.590 1.353) 1.544 2.244 ( -1.652 -1.018 -1.813) 2.656 2.319 ( -2.072 0.794 2.047) 3.019 2.378 ( 0.342 -3.149 1.066) 3.342 2.436 ( -1.245 0.091 0.761) 1.462 2.451 ( 0.643 2.710 1.172) 3.021 2.557 ( -3.552 1.109 2.669) 4.580 2.694 ( -3.113 0.368 2.059) 3.751 2.708 ( -0.283 0.645 -0.014) 0.704 2.743 ( -3.340 -0.617 -0.071) 3.397 2.816 ( 0.152 -1.102 -0.195) 1.130 2.965 ( 0.794 1.491 0.035) 1.689 3.021 ( 1.203 -1.323 0.123) 1.792 3.026 ( -1.147 -1.399 0.004) 1.809 3.304 ( 3.589 5.155 -1.864) 6.553 3.503 ( 0.814 0.454 -2.204) 2.393 3.627 ( 6.973 2.505 -0.319) 7.416 3.771 ( -1.110 -5.250 -4.305) 6.879 ======================= Grid point 85 (39/116) ======================= q-point: (-0.43 0.57 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 11.482 -0.000 3.386) 11.971 0.927 ( -0.221 0.000 5.050) 5.055 0.952 ( -5.670 0.000 -3.712) 6.777 1.121 ( 2.181 -0.000 -6.807) 7.148 1.127 ( 1.977 -0.000 4.154) 4.601 1.289 ( -3.954 0.000 -3.134) 5.046 1.314 ( -5.601 0.000 1.865) 5.904 1.388 ( 1.273 -0.000 5.066) 5.223 1.415 ( 0.850 -0.000 -4.659) 4.736 1.573 ( 3.260 -0.000 0.699) 3.334 1.629 ( -3.008 0.000 3.326) 4.485 1.671 ( 1.698 -0.000 -1.753) 2.440 1.732 ( -2.320 0.000 -0.793) 2.452 1.819 ( 2.287 -0.000 2.356) 3.284 1.937 ( -1.145 0.000 3.121) 3.325 1.941 ( 4.017 -0.000 2.575) 4.771 2.093 ( -0.094 0.000 -2.999) 3.001 2.144 ( 3.529 -0.000 2.510) 4.330 2.183 ( 1.926 -0.000 -4.340) 4.748 2.199 ( 0.497 -0.000 4.975) 5.000 2.283 ( -4.782 0.000 -0.243) 4.788 2.369 ( -1.244 0.000 -0.960) 1.571 2.463 ( -3.406 0.000 -3.188) 4.665 2.510 ( -3.574 0.000 1.776) 3.991 2.543 ( 4.635 -0.000 1.040) 4.750 2.610 ( -3.305 0.000 3.678) 4.945 2.693 ( -1.219 0.000 0.983) 1.566 2.902 ( -4.374 0.000 -1.964) 4.795 2.906 ( -1.155 0.000 1.513) 1.904 2.961 ( -1.538 0.000 -0.905) 1.784 2.984 ( 0.345 -0.000 -1.809) 1.841 2.999 ( -2.452 0.000 -1.189) 2.725 3.428 ( 3.852 -0.000 -8.633) 9.454 3.540 ( 6.050 -0.000 0.661) 6.086 3.567 ( 6.395 -0.000 0.745) 6.438 3.681 ( -3.295 0.000 -1.175) 3.498 ======================= Grid point 87 (40/116) ======================= q-point: (-0.29 -0.43 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( -5.405 -4.048 -3.037) 7.404 0.925 ( 0.960 -0.645 -3.494) 3.680 0.983 ( 10.036 1.562 4.366) 11.055 1.065 ( 1.368 3.148 -2.818) 4.441 1.129 ( -5.109 -0.083 -1.551) 5.340 1.237 ( 1.240 -0.936 -1.738) 2.331 1.314 ( -0.303 -2.202 1.755) 2.833 1.464 ( 3.233 -1.991 5.556) 6.730 1.471 ( 2.785 0.450 3.857) 4.779 1.562 ( -1.227 2.115 0.891) 2.602 1.646 ( 0.496 0.828 -0.082) 0.969 1.664 ( -0.296 -0.453 0.384) 0.664 1.701 ( -2.173 -0.846 1.354) 2.696 1.886 ( 3.881 3.138 1.977) 5.368 1.975 ( -0.749 -3.809 1.252) 4.079 2.003 ( -1.698 3.267 -3.987) 5.427 2.027 ( 2.368 1.064 -1.183) 2.853 2.089 ( -1.452 -2.070 -5.440) 5.998 2.170 ( -3.034 1.741 1.539) 3.822 2.239 ( -1.218 -1.247 0.592) 1.841 2.300 ( 4.224 -2.191 3.544) 5.934 2.362 ( -0.805 1.961 1.698) 2.716 2.433 ( -1.430 -0.535 2.467) 2.901 2.488 ( -1.659 1.138 2.157) 2.949 2.584 ( -3.585 0.607 2.328) 4.317 2.629 ( 0.872 -3.524 1.796) 4.050 2.694 ( -0.918 -0.348 1.597) 1.875 2.782 ( -4.556 1.265 -4.755) 6.706 2.842 ( -1.955 2.985 -1.942) 4.063 2.954 ( -1.273 -2.880 -0.002) 3.149 2.980 ( -0.633 -0.811 -0.110) 1.034 3.017 ( 1.754 -0.136 0.990) 2.019 3.394 ( 4.735 2.593 -6.159) 8.190 3.545 ( -1.421 4.411 -1.792) 4.969 3.652 ( 0.611 -4.051 -2.014) 4.565 3.669 ( 5.960 -1.050 -1.171) 6.164 ======================= Grid point 88 (41/116) ======================= q-point: (-0.14 -0.43 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( -7.768 -10.123 -3.595) 13.257 0.872 ( -5.717 -4.783 -5.970) 9.549 1.039 ( -0.900 0.417 0.485) 1.105 1.057 ( 4.046 4.150 0.020) 5.796 1.150 ( 7.826 3.219 2.375) 8.789 1.297 ( 5.244 -2.844 0.282) 5.973 1.312 ( -4.256 -2.125 -0.830) 4.830 1.464 ( -2.796 0.948 0.840) 3.070 1.554 ( 3.735 4.185 2.891) 6.310 1.575 ( -1.341 5.955 -2.567) 6.622 1.594 ( -1.942 -0.830 1.842) 2.803 1.708 ( 1.370 -1.752 -1.575) 2.725 1.770 ( -2.164 -2.113 0.946) 3.169 1.787 ( 0.844 -0.248 5.308) 5.381 1.930 ( 3.353 5.677 -0.427) 6.607 2.026 ( 0.383 -2.277 -1.185) 2.595 2.058 ( 0.072 1.101 -0.698) 1.306 2.087 ( 1.615 -3.969 0.519) 4.316 2.160 ( -0.466 -0.370 1.593) 1.700 2.241 ( 0.672 1.863 -0.196) 1.990 2.325 ( -1.177 3.006 -0.720) 3.308 2.378 ( 0.597 -0.354 1.027) 1.239 2.426 ( -2.198 0.819 1.367) 2.714 2.484 ( -1.073 0.767 1.214) 1.792 2.562 ( -1.953 0.868 2.519) 3.303 2.659 ( -2.776 -3.913 2.947) 5.630 2.700 ( -0.488 0.129 1.518) 1.600 2.724 ( -0.678 0.870 1.323) 1.722 2.805 ( 0.400 -1.222 -0.932) 1.588 2.973 ( -0.057 -0.340 -0.744) 0.820 2.992 ( -0.399 -3.893 1.312) 4.127 3.030 ( 0.467 0.373 -0.913) 1.091 3.345 ( -0.823 4.201 -3.789) 5.717 3.488 ( 0.967 -0.915 -1.651) 2.121 3.646 ( -1.978 -4.239 -5.154) 6.961 3.741 ( 7.305 2.352 -2.106) 7.958 ======================= Grid point 94 (42/116) ======================= q-point: (-0.29 -0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( -10.202 0.000 -3.528) 10.795 0.819 ( -5.674 0.000 -7.751) 9.606 1.040 ( -2.617 0.000 -0.144) 2.621 1.103 ( 3.686 -0.000 -0.195) 3.691 1.196 ( 8.874 -0.000 2.526) 9.226 1.256 ( 4.092 -0.000 -0.194) 4.097 1.290 ( -3.658 0.000 -1.880) 4.112 1.476 ( -2.655 0.000 1.623) 3.111 1.568 ( 0.463 -0.000 4.382) 4.406 1.634 ( -0.948 0.000 1.969) 2.185 1.645 ( 3.806 -0.000 2.703) 4.668 1.672 ( 2.800 -0.000 -3.002) 4.105 1.738 ( -0.455 0.000 2.951) 2.986 1.793 ( -3.044 0.000 0.697) 3.123 1.966 ( 0.205 -0.000 -3.915) 3.921 2.019 ( 1.245 -0.000 -1.122) 1.676 2.042 ( 4.173 -0.000 1.811) 4.549 2.078 ( 0.543 -0.000 0.296) 0.618 2.160 ( -1.107 0.000 1.252) 1.671 2.258 ( 0.896 -0.000 1.338) 1.610 2.348 ( 2.318 -0.000 -0.251) 2.332 2.385 ( -0.918 0.000 1.086) 1.422 2.452 ( -2.283 0.000 2.748) 3.572 2.491 ( -1.100 0.000 3.861) 4.015 2.541 ( -4.205 0.000 -0.458) 4.230 2.615 ( -2.621 0.000 2.101) 3.360 2.694 ( -2.001 0.000 2.919) 3.539 2.735 ( 2.271 -0.000 -1.699) 2.836 2.845 ( 0.785 -0.000 0.081) 0.789 2.904 ( -2.174 0.000 -0.054) 2.175 2.968 ( -0.501 0.000 -0.365) 0.620 3.036 ( 0.343 -0.000 -0.302) 0.456 3.399 ( 1.023 -0.000 -5.201) 5.301 3.490 ( -3.480 0.000 -2.638) 4.367 3.586 ( -0.071 0.000 -4.279) 4.280 3.765 ( 7.861 -0.000 -1.894) 8.086 ======================= Grid point 95 (43/116) ======================= q-point: (-0.14 -0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( -10.431 -8.587 -2.734) 13.784 0.649 ( -10.620 -3.739 -5.992) 12.754 1.025 ( -0.481 -1.459 -3.220) 3.567 1.096 ( -13.554 -0.436 -3.498) 14.005 1.143 ( 1.560 0.639 -0.135) 1.691 1.302 ( 4.254 2.013 1.896) 5.074 1.338 ( 2.097 -1.824 1.173) 3.016 1.484 ( 1.143 0.195 3.860) 4.030 1.542 ( -3.773 4.049 -3.279) 6.433 1.615 ( 2.325 1.411 1.368) 3.044 1.658 ( 1.252 -1.321 0.812) 1.993 1.713 ( 3.352 4.704 2.823) 6.430 1.779 ( 5.550 -0.685 1.699) 5.844 1.950 ( 2.784 -1.731 1.169) 3.481 1.972 ( 4.020 -0.232 1.095) 4.173 1.996 ( 2.020 1.016 2.470) 3.349 2.024 ( -3.554 0.197 -2.183) 4.176 2.118 ( 0.280 0.946 1.547) 1.835 2.171 ( 0.107 -0.725 0.613) 0.956 2.263 ( 2.333 1.558 -1.963) 3.424 2.337 ( -0.282 3.563 -1.236) 3.782 2.393 ( 1.533 -1.285 -0.197) 2.010 2.424 ( -1.855 0.755 0.354) 2.034 2.463 ( -2.254 2.040 -0.242) 3.050 2.556 ( -1.265 -5.014 2.768) 5.866 2.638 ( -1.502 -0.662 4.753) 5.028 2.718 ( -1.786 -1.332 5.497) 5.931 2.762 ( 1.498 -1.784 0.163) 2.335 2.806 ( -0.586 5.996 1.282) 6.159 2.945 ( -1.004 -3.740 -0.301) 3.884 2.961 ( -0.102 -3.410 1.063) 3.573 3.023 ( 0.281 0.523 -1.576) 1.684 3.276 ( -6.563 2.239 -4.519) 8.277 3.495 ( 3.320 -1.167 -1.068) 3.678 3.519 ( -3.048 -2.268 -6.760) 7.755 3.830 ( 7.001 1.769 -3.888) 8.201 ======================= Grid point 102 (44/116) ======================= q-point: (-0.14 -0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( -12.558 0.000 1.145) 12.610 0.413 ( -13.801 0.000 -2.610) 14.045 0.717 ( -23.872 0.000 -4.474) 24.288 1.080 ( 4.262 -0.000 -0.092) 4.263 1.181 ( 2.738 -0.000 -0.433) 2.772 1.324 ( -3.620 0.000 1.771) 4.030 1.356 ( -0.059 0.000 0.789) 0.792 1.477 ( -4.385 0.000 -1.954) 4.801 1.555 ( 2.573 -0.000 1.968) 3.239 1.678 ( 4.805 -0.000 3.425) 5.900 1.748 ( 7.268 -0.000 3.231) 7.953 1.768 ( -2.055 0.000 -3.527) 4.082 1.870 ( 4.131 -0.000 4.061) 5.792 1.937 ( -1.093 0.000 -3.380) 3.552 1.978 ( 8.838 -0.000 -3.332) 9.446 1.996 ( 0.029 -0.000 -0.906) 0.907 2.105 ( -3.352 0.000 -0.928) 3.478 2.139 ( 1.686 -0.000 3.956) 4.300 2.174 ( 2.089 -0.000 2.730) 3.438 2.273 ( -0.183 0.000 -1.298) 1.311 2.347 ( -0.632 0.000 -2.090) 2.183 2.380 ( 1.709 -0.000 -0.223) 1.723 2.425 ( 2.139 -0.000 -0.071) 2.140 2.491 ( -3.156 0.000 1.113) 3.346 2.494 ( -0.427 0.000 0.838) 0.940 2.674 ( -0.697 0.000 4.600) 4.652 2.748 ( 0.442 -0.000 0.217) 0.492 2.756 ( -3.431 0.000 8.642) 9.298 2.861 ( -2.349 0.000 -1.064) 2.579 2.885 ( -1.864 0.000 1.849) 2.626 2.955 ( 0.279 -0.000 1.347) 1.375 3.039 ( 3.477 -0.000 0.962) 3.607 3.157 ( -5.730 0.000 -3.152) 6.539 3.380 ( -4.628 0.000 -7.378) 8.709 3.522 ( 2.887 -0.000 -1.309) 3.170 3.864 ( 4.552 -0.000 -7.543) 8.810 ======================= Grid point 103 (45/116) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( -2.097 0.000 12.502) 12.677 0.518 ( -0.800 0.000 12.724) 12.749 0.864 ( 4.190 -0.000 16.586) 17.107 1.163 ( -1.180 0.000 -5.682) 5.803 1.242 ( -0.655 0.000 -2.674) 2.753 1.265 ( 0.834 -0.000 1.774) 1.960 1.313 ( 2.119 -0.000 3.833) 4.380 1.401 ( 1.389 -0.000 2.242) 2.638 1.529 ( 0.424 -0.000 -1.103) 1.181 1.636 ( -5.708 0.000 -7.797) 9.663 1.691 ( 2.969 -0.000 -1.157) 3.186 1.752 ( -4.720 0.000 -7.414) 8.789 1.802 ( 2.754 -0.000 -4.980) 5.691 1.815 ( -5.217 0.000 -6.080) 8.011 1.916 ( -0.225 0.000 -0.083) 0.240 1.972 ( 6.002 -0.000 -1.925) 6.303 2.150 ( 0.180 -0.000 -0.947) 0.964 2.200 ( 3.809 -0.000 1.999) 4.301 2.241 ( -8.223 0.000 -0.414) 8.233 2.278 ( 2.609 -0.000 -1.396) 2.959 2.324 ( 0.990 -0.000 0.175) 1.006 2.437 ( 0.393 -0.000 2.657) 2.686 2.454 ( -3.104 0.000 4.118) 5.157 2.531 ( -1.505 0.000 2.885) 3.254 2.551 ( 0.597 -0.000 2.029) 2.115 2.630 ( -1.931 0.000 -2.571) 3.216 2.809 ( -0.478 0.000 4.944) 4.967 2.863 ( -1.902 0.000 1.595) 2.482 2.871 ( -5.218 0.000 0.841) 5.285 2.886 ( -0.022 0.000 0.250) 0.251 2.979 ( -3.182 0.000 1.450) 3.496 3.080 ( -2.109 0.000 -0.577) 2.187 3.148 ( 1.557 -0.000 2.530) 2.971 3.332 ( 7.052 -0.000 -0.021) 7.052 3.467 ( 3.299 -0.000 -3.580) 4.868 3.847 ( 5.757 -0.000 -7.103) 9.143 ======================= Grid point 104 (46/116) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 2.474 -2.683 10.119) 10.757 0.705 ( 5.760 -3.647 9.778) 11.920 1.063 ( 6.438 1.962 4.745) 8.234 1.126 ( 1.161 1.287 -3.095) 3.547 1.201 ( -1.781 -3.910 0.281) 4.305 1.281 ( 0.781 1.376 0.689) 1.726 1.356 ( -3.204 1.288 -0.539) 3.495 1.420 ( -6.880 -2.561 -2.587) 7.784 1.500 ( 8.046 3.123 4.146) 9.575 1.586 ( 0.767 0.704 -3.608) 3.755 1.609 ( -2.492 -1.118 -6.183) 6.759 1.670 ( -1.146 2.075 -0.274) 2.386 1.697 ( -1.176 1.028 -4.231) 4.510 1.813 ( 3.649 -3.437 -4.873) 6.991 1.903 ( -4.663 -2.020 -0.619) 5.119 2.033 ( -1.754 3.189 0.368) 3.658 2.076 ( 2.461 -1.795 0.743) 3.135 2.199 ( -1.918 2.698 1.235) 3.533 2.227 ( -0.957 1.792 1.631) 2.605 2.307 ( 2.456 -1.205 -3.030) 4.082 2.319 ( 0.929 1.142 -0.597) 1.589 2.402 ( -5.100 1.828 0.837) 5.482 2.455 ( -1.760 0.064 2.750) 3.266 2.507 ( -4.351 -2.582 -2.193) 5.514 2.551 ( -0.909 1.651 1.242) 2.257 2.675 ( 1.115 -1.307 7.097) 7.302 2.796 ( -7.068 -0.664 2.625) 7.568 2.836 ( -2.713 -0.078 2.987) 4.036 2.869 ( -0.044 1.103 2.747) 2.960 2.896 ( 1.512 0.426 -0.054) 1.572 2.970 ( -0.643 -1.726 0.296) 1.866 3.062 ( -1.580 -0.921 0.173) 1.837 3.197 ( 3.717 0.501 0.861) 3.848 3.421 ( 7.478 -0.226 -2.812) 7.993 3.495 ( 3.875 -0.532 -0.949) 4.025 3.806 ( 2.571 1.469 -9.452) 9.905 ======================= Grid point 105 (47/116) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 4.122 -5.276 6.335) 9.217 0.914 ( 7.622 -3.507 4.124) 9.348 1.070 ( -0.704 4.148 -2.654) 4.974 1.088 ( -0.412 6.360 -1.630) 6.578 1.169 ( -4.196 2.296 -0.359) 4.796 1.248 ( 2.729 -0.036 -4.452) 5.222 1.337 ( 1.612 -4.668 1.356) 5.121 1.428 ( -3.609 -2.386 3.525) 5.581 1.506 ( -2.311 0.589 -0.947) 2.566 1.557 ( 1.514 3.257 -1.231) 3.797 1.567 ( 1.340 -1.101 -2.628) 3.148 1.647 ( -0.870 -2.909 -0.293) 3.051 1.753 ( -0.954 -1.645 -1.176) 2.235 1.795 ( -1.141 -0.961 0.642) 1.624 1.881 ( 5.716 -3.456 -2.516) 7.138 2.021 ( 0.928 4.213 4.913) 6.539 2.112 ( -2.766 -0.830 -1.682) 3.342 2.140 ( -4.207 1.342 0.933) 4.514 2.225 ( 1.459 3.522 3.370) 5.088 2.272 ( 1.795 4.062 -2.910) 5.310 2.317 ( -4.608 1.693 -0.170) 4.912 2.356 ( 1.946 -2.720 -0.476) 3.379 2.400 ( -5.183 -1.794 -1.870) 5.794 2.499 ( -3.274 -0.469 3.014) 4.475 2.559 ( 1.465 -2.201 1.111) 2.867 2.694 ( -4.263 1.579 3.283) 5.608 2.787 ( -4.352 -0.476 4.554) 6.317 2.839 ( 0.589 -0.070 2.290) 2.366 2.896 ( -0.130 -2.959 -1.132) 3.170 2.903 ( 0.349 3.887 4.645) 6.067 2.980 ( -0.192 -1.152 -0.598) 1.312 3.058 ( -0.644 -0.780 0.649) 1.201 3.252 ( 4.852 1.124 -0.783) 5.042 3.478 ( 6.111 0.136 -3.101) 6.854 3.552 ( 4.199 -1.056 -0.702) 4.386 3.705 ( 0.339 2.220 -9.882) 10.134 ======================= Grid point 106 (48/116) ======================= q-point: (-0.57 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -1.602 9.310 -8.052) 12.413 0.933 ( -6.487 2.072 -1.637) 7.004 0.976 ( 1.060 -3.157 2.503) 4.166 1.084 ( 0.330 3.355 2.559) 4.233 1.172 ( 5.345 -2.264 4.551) 7.376 1.306 ( 7.412 -0.342 -1.893) 7.658 1.378 ( -3.664 -2.663 -1.615) 4.808 1.406 ( -4.690 0.619 1.518) 4.968 1.476 ( -2.924 0.182 3.346) 4.447 1.565 ( 3.555 -1.089 1.171) 3.898 1.613 ( 1.447 -3.639 0.301) 3.928 1.640 ( -2.088 -0.389 -0.946) 2.325 1.686 ( -1.122 -4.820 -0.931) 5.036 1.860 ( 1.902 0.841 -1.197) 2.399 1.975 ( 4.156 -1.978 -0.201) 4.607 2.029 ( -2.580 0.117 2.041) 3.292 2.075 ( 1.577 1.992 0.835) 2.675 2.110 ( -1.342 -1.131 -0.036) 1.755 2.187 ( -1.663 0.295 -2.877) 3.336 2.224 ( 1.264 6.114 -0.164) 6.246 2.247 ( -5.454 -2.258 -1.378) 6.061 2.360 ( 2.781 1.825 -0.674) 3.394 2.429 ( -0.468 -2.378 2.689) 3.620 2.491 ( -2.335 -1.210 3.214) 4.154 2.632 ( 1.645 -2.371 2.085) 3.560 2.673 ( -1.938 -0.451 3.165) 3.739 2.759 ( -4.542 -0.530 2.276) 5.108 2.841 ( -0.540 3.936 1.597) 4.282 2.901 ( 0.961 1.447 -0.202) 1.749 2.940 ( 1.507 -1.232 1.922) 2.735 2.975 ( -1.725 0.669 1.501) 2.383 3.068 ( -0.723 -0.767 0.973) 1.434 3.259 ( 1.000 2.239 -3.116) 3.965 3.530 ( 5.224 2.943 0.055) 5.997 3.572 ( -0.953 2.284 -8.755) 9.098 3.609 ( 4.613 -3.149 -3.944) 6.838 ======================= Grid point 107 (49/116) ======================= q-point: (-0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -4.811 10.352 -4.722) 12.353 0.764 ( -10.178 6.277 0.658) 11.976 1.025 ( -0.695 -3.012 1.163) 3.303 1.101 ( 1.920 5.464 1.681) 6.031 1.188 ( -12.689 4.967 1.133) 13.673 1.315 ( 4.449 -2.056 3.216) 5.862 1.388 ( 2.647 0.398 -0.862) 2.812 1.402 ( -0.587 -4.221 -0.523) 4.294 1.492 ( -0.826 -2.674 2.905) 4.034 1.643 ( 2.239 0.191 2.261) 3.188 1.673 ( 1.777 -1.053 0.303) 2.088 1.683 ( 5.570 -4.202 0.855) 7.029 1.745 ( 3.312 -4.514 0.669) 5.639 1.846 ( -0.193 -2.748 -2.900) 3.999 1.916 ( -6.736 -1.394 -4.115) 8.015 2.029 ( 0.958 2.637 -1.637) 3.248 2.058 ( -2.907 -1.244 -1.740) 3.609 2.152 ( 3.362 -1.948 1.982) 4.362 2.191 ( -0.919 0.794 2.599) 2.869 2.215 ( 1.846 -3.316 -3.048) 4.868 2.232 ( 5.122 1.645 1.680) 5.636 2.367 ( -0.863 -0.645 -0.640) 1.254 2.437 ( -2.680 -1.038 1.774) 3.377 2.503 ( 1.542 4.539 1.476) 5.015 2.660 ( -1.601 -0.752 -0.536) 1.848 2.708 ( -1.094 -2.076 5.178) 5.685 2.764 ( -2.623 -2.922 3.511) 5.267 2.813 ( 1.342 4.426 1.116) 4.758 2.890 ( 0.775 1.162 -0.754) 1.587 2.943 ( -2.017 2.080 0.266) 2.910 3.003 ( 2.059 -0.394 2.991) 3.652 3.070 ( -0.855 0.336 1.552) 1.804 3.184 ( -2.910 2.126 -3.183) 4.809 3.422 ( -1.881 3.281 -8.920) 9.689 3.552 ( 2.536 5.466 0.529) 6.049 3.681 ( 4.776 -5.320 -3.819) 8.105 ======================= Grid point 108 (50/116) ======================= q-point: (-0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( -6.326 7.137 3.046) 10.012 0.581 ( -11.912 5.749 5.655) 14.385 0.891 ( -13.637 14.118 7.238) 20.921 1.074 ( 1.950 -2.710 1.863) 3.823 1.183 ( 3.203 -0.392 0.827) 3.331 1.347 ( -3.647 -0.333 -0.188) 3.667 1.382 ( -1.409 -2.114 -2.636) 3.661 1.415 ( -1.342 1.439 2.719) 3.356 1.556 ( 1.470 -3.414 1.127) 3.885 1.638 ( -2.923 -0.351 -6.167) 6.834 1.724 ( 5.406 -1.136 0.652) 5.563 1.787 ( 4.555 -1.751 -1.692) 5.165 1.832 ( 3.649 -1.627 -1.544) 4.284 1.863 ( 2.368 -4.857 -2.015) 5.767 1.882 ( 1.109 -3.334 1.444) 3.799 1.999 ( 2.150 3.635 -3.219) 5.310 2.026 ( -2.026 -3.600 -0.434) 4.154 2.165 ( -2.930 -2.768 -0.972) 4.146 2.210 ( 0.213 -0.549 2.015) 2.099 2.289 ( 1.328 -0.026 0.689) 1.496 2.307 ( 5.454 -2.385 -0.842) 6.012 2.350 ( -0.712 -0.703 2.224) 2.439 2.432 ( -2.529 -1.729 2.034) 3.677 2.488 ( 1.902 5.050 -0.113) 5.397 2.619 ( -1.242 3.294 0.522) 3.559 2.761 ( 1.001 4.058 -0.746) 4.246 2.782 ( -1.308 -1.379 4.349) 4.746 2.794 ( -2.422 -3.167 0.876) 4.082 2.892 ( -2.010 1.738 0.534) 2.711 2.910 ( 0.898 -0.443 0.755) 1.254 3.019 ( -1.927 1.662 1.077) 2.763 3.106 ( 0.772 -0.687 1.966) 2.221 3.120 ( 0.067 0.875 1.462) 1.705 3.284 ( -1.544 3.416 -5.769) 6.880 3.523 ( 2.210 4.691 -2.185) 5.627 3.741 ( 1.998 -3.961 -1.989) 4.862 ======================= Grid point 109 (51/116) ======================= q-point: (-0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( -6.028 0.745 10.883) 12.463 0.488 ( -8.279 3.001 11.819) 14.738 0.733 ( -6.264 10.712 15.859) 20.136 1.168 ( 4.993 -2.030 2.237) 5.836 1.232 ( 1.935 0.283 1.339) 2.370 1.265 ( -5.208 -0.212 -3.575) 6.320 1.335 ( -2.760 -1.831 -3.398) 4.746 1.398 ( -2.007 2.276 2.715) 4.072 1.548 ( -0.036 0.986 -4.163) 4.279 1.623 ( 3.265 -2.343 0.594) 4.062 1.769 ( -0.315 -0.851 -5.785) 5.856 1.805 ( 0.185 -4.897 -3.738) 6.164 1.848 ( -0.979 -0.932 -2.357) 2.717 1.914 ( 0.861 0.993 -3.111) 3.377 1.919 ( 2.982 -0.862 -3.632) 4.778 1.951 ( 1.274 1.992 -2.526) 3.460 2.091 ( 4.769 -3.731 1.516) 6.242 2.131 ( -0.104 0.325 -0.614) 0.702 2.265 ( 1.122 -2.470 -0.131) 2.716 2.281 ( -0.174 -0.922 1.984) 2.194 2.377 ( -5.340 -1.525 -1.255) 5.693 2.387 ( 2.664 -1.036 2.126) 3.562 2.415 ( -1.915 1.805 3.971) 4.763 2.491 ( 2.982 -0.813 1.675) 3.516 2.576 ( -1.489 4.567 0.954) 4.897 2.699 ( -1.089 2.364 -3.239) 4.154 2.776 ( 0.532 2.461 2.351) 3.444 2.855 ( -1.083 -2.490 2.409) 3.630 2.877 ( -2.878 -2.430 2.340) 4.435 2.920 ( -0.543 -0.042 -0.509) 0.745 2.997 ( -1.580 0.019 1.376) 2.095 3.109 ( -0.528 0.073 2.447) 2.504 3.133 ( -2.215 0.968 -1.183) 2.692 3.252 ( 4.519 1.296 0.735) 4.759 3.482 ( 2.331 2.343 -4.379) 5.486 3.797 ( 4.881 -2.214 -1.285) 5.511 ======================= Grid point 111 (52/116) ======================= q-point: ( 0.14 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 2.626 -0.000 9.130) 9.500 0.877 ( 8.755 -0.000 4.300) 9.754 1.094 ( -3.386 0.000 0.371) 3.406 1.189 ( 2.651 -0.000 0.127) 2.654 1.208 ( 1.905 -0.000 1.499) 2.424 1.218 ( -0.844 0.000 -7.968) 8.013 1.316 ( -0.413 0.000 0.617) 0.743 1.368 ( -0.856 0.000 1.201) 1.475 1.474 ( -3.324 0.000 -4.301) 5.436 1.580 ( -3.766 0.000 -0.524) 3.803 1.596 ( 0.527 -0.000 -1.150) 1.265 1.663 ( -0.769 0.000 -1.645) 1.816 1.709 ( 1.925 -0.000 -2.421) 3.093 1.795 ( 0.174 -0.000 2.356) 2.362 1.835 ( 7.341 -0.000 -1.889) 7.580 2.044 ( -0.817 0.000 0.138) 0.828 2.084 ( -3.587 0.000 -0.772) 3.669 2.217 ( -1.274 0.000 7.059) 7.173 2.262 ( -1.351 0.000 3.014) 3.303 2.280 ( -0.343 0.000 -2.262) 2.287 2.324 ( 0.178 -0.000 -0.997) 1.012 2.365 ( -4.597 0.000 0.799) 4.666 2.386 ( -0.511 0.000 -5.285) 5.309 2.468 ( -0.629 0.000 1.846) 1.950 2.548 ( -3.528 0.000 1.145) 3.709 2.731 ( -6.127 0.000 3.651) 7.133 2.763 ( -0.703 0.000 4.459) 4.514 2.818 ( -0.603 0.000 0.824) 1.021 2.872 ( -1.101 0.000 2.866) 3.070 2.944 ( 0.786 -0.000 3.603) 3.688 2.970 ( 0.648 -0.000 0.220) 0.685 3.046 ( -0.792 0.000 0.186) 0.814 3.271 ( 6.645 -0.000 -0.719) 6.684 3.469 ( 5.895 -0.000 -5.411) 8.002 3.550 ( 3.647 -0.000 1.861) 4.095 3.727 ( 0.543 -0.000 -10.451) 10.465 ======================= Grid point 112 (53/116) ======================= q-point: (-0.71 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 3.490 -2.064 5.889) 7.150 0.942 ( -1.264 -0.141 -2.259) 2.592 1.066 ( -2.581 5.516 -5.183) 7.997 1.134 ( 3.366 -1.273 4.608) 5.847 1.151 ( -2.645 3.574 -0.540) 4.479 1.292 ( 3.030 0.578 -3.459) 4.635 1.326 ( 4.474 -1.229 1.185) 4.788 1.390 ( -7.380 -1.458 2.653) 7.977 1.422 ( -0.777 -7.783 -1.938) 8.058 1.538 ( -0.637 1.272 2.338) 2.737 1.600 ( 0.922 0.977 0.389) 1.399 1.616 ( -1.067 -2.856 1.506) 3.401 1.681 ( 0.995 3.265 -2.793) 4.410 1.888 ( 2.301 1.496 -0.553) 2.800 1.925 ( 3.096 -2.469 0.362) 3.977 2.009 ( 0.188 -0.791 -1.603) 1.798 2.046 ( 1.075 -2.233 -0.678) 2.570 2.163 ( -9.309 0.633 -2.506) 9.661 2.215 ( 0.435 4.807 0.561) 4.859 2.259 ( -3.986 2.908 -1.293) 5.100 2.319 ( -1.411 0.539 0.813) 1.716 2.376 ( 3.725 -2.092 6.548) 7.818 2.397 ( 2.809 2.363 -0.082) 3.672 2.480 ( -3.134 0.194 1.735) 3.587 2.523 ( -1.582 -6.314 -0.026) 6.509 2.696 ( -3.189 1.506 3.516) 4.979 2.742 ( -4.549 -0.838 1.530) 4.872 2.852 ( 3.057 -2.818 -2.495) 4.849 2.910 ( -0.283 2.403 5.947) 6.420 2.972 ( 0.478 1.740 0.416) 1.852 2.984 ( -1.046 -0.109 4.446) 4.569 3.043 ( -0.805 -1.031 0.480) 1.393 3.329 ( 5.864 3.786 -3.441) 7.782 3.489 ( 4.754 -4.082 -6.111) 8.753 3.609 ( 0.769 1.754 -5.444) 5.771 3.619 ( 1.494 0.921 -1.632) 2.397 ======================= Grid point 113 (54/116) ======================= q-point: (-0.57 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( -7.567 5.980 0.090) 9.645 0.902 ( 0.190 10.071 -6.092) 11.771 0.977 ( -1.390 -0.979 2.216) 2.793 1.097 ( -2.699 -2.887 1.943) 4.404 1.256 ( 1.925 -2.797 0.752) 3.478 1.285 ( -2.351 -2.433 2.964) 4.498 1.340 ( -0.792 -2.108 1.097) 2.505 1.389 ( 2.940 2.515 -1.006) 3.997 1.484 ( -0.977 -1.827 1.962) 2.854 1.578 ( 2.673 -3.372 1.048) 4.429 1.645 ( -0.688 -0.878 3.812) 3.972 1.652 ( 2.340 -0.222 -0.198) 2.359 1.677 ( 5.379 -0.015 1.415) 5.562 1.826 ( -3.499 -0.802 -3.503) 5.016 1.891 ( -5.696 -0.733 -1.515) 5.939 2.014 ( -7.119 -1.979 -2.422) 7.776 2.071 ( 3.091 1.752 -0.877) 3.660 2.111 ( 3.715 -1.673 -0.346) 4.089 2.177 ( -0.785 0.223 -1.312) 1.545 2.232 ( 4.258 1.824 2.234) 5.143 2.303 ( 2.711 3.965 -0.505) 4.830 2.363 ( -3.325 -0.005 -0.779) 3.415 2.424 ( -3.179 -0.018 0.961) 3.321 2.547 ( 4.293 0.198 6.558) 7.841 2.564 ( -2.360 -7.665 -2.312) 8.347 2.688 ( -2.269 0.045 3.437) 4.119 2.718 ( -3.507 -1.429 2.580) 4.582 2.898 ( 4.555 -0.246 -1.303) 4.744 2.914 ( -1.283 4.285 2.008) 4.903 2.975 ( 0.065 0.743 1.947) 2.085 3.002 ( -1.300 0.464 3.630) 3.883 3.058 ( 0.374 -0.493 1.431) 1.559 3.271 ( 1.044 6.015 -5.588) 8.277 3.480 ( -1.340 2.179 -8.954) 9.312 3.558 ( 4.861 -7.035 -5.741) 10.299 3.651 ( 1.629 4.060 2.811) 5.200 ======================= Grid point 114 (55/116) ======================= q-point: (-0.43 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( -5.797 10.022 1.460) 11.670 0.717 ( -7.893 9.523 0.503) 12.379 0.995 ( -1.073 -2.666 2.829) 4.033 1.146 ( 1.039 -0.075 1.701) 1.995 1.188 ( -3.814 6.878 1.893) 8.089 1.322 ( -2.714 -2.469 0.304) 3.681 1.360 ( -1.029 2.588 -0.078) 2.786 1.427 ( 2.462 -3.719 1.942) 4.865 1.477 ( -1.359 -1.335 0.121) 1.909 1.621 ( -2.604 -2.588 -3.647) 5.175 1.686 ( 3.186 -3.314 -0.174) 4.601 1.727 ( 4.993 -3.359 1.941) 6.323 1.770 ( 1.796 -1.068 -1.337) 2.481 1.797 ( -0.130 -2.184 -1.450) 2.625 1.833 ( 1.449 -2.118 2.132) 3.337 1.964 ( -4.966 -2.964 1.862) 6.076 2.054 ( 1.137 1.610 -2.655) 3.306 2.115 ( -1.674 -0.740 1.351) 2.274 2.204 ( 2.120 -0.951 -2.679) 3.546 2.274 ( -3.374 -0.696 -3.076) 4.619 2.294 ( 5.936 1.726 0.351) 6.191 2.358 ( 2.602 0.996 2.645) 3.842 2.406 ( -2.295 -1.455 1.678) 3.193 2.554 ( -1.242 -1.192 -2.254) 2.836 2.644 ( 2.588 0.440 3.606) 4.460 2.703 ( -2.859 -3.408 2.953) 5.339 2.732 ( -2.013 -2.872 3.185) 4.738 2.848 ( -2.552 4.130 -0.545) 4.885 2.935 ( 0.789 2.614 0.200) 2.738 2.957 ( -0.330 2.807 1.410) 3.158 3.044 ( 1.546 0.413 1.693) 2.329 3.089 ( 1.372 -0.563 1.240) 1.932 3.164 ( -0.660 4.280 -3.882) 5.816 3.356 ( -0.576 3.533 -5.840) 6.850 3.626 ( 3.629 -1.263 -2.227) 4.441 3.637 ( 0.340 -0.191 -1.763) 1.806 ======================= Grid point 115 (56/116) ======================= q-point: (-0.29 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( -3.170 10.541 4.573) 11.919 0.575 ( -5.347 5.576 8.947) 11.820 0.993 ( -5.455 11.812 9.540) 16.134 1.118 ( 4.332 -1.633 0.769) 4.693 1.221 ( 1.645 -1.310 1.041) 2.347 1.252 ( -5.368 -1.712 -3.324) 6.542 1.315 ( -1.703 1.355 -1.288) 2.529 1.461 ( -0.991 2.912 2.190) 3.776 1.512 ( -0.734 -6.584 -0.511) 6.644 1.582 ( 1.645 0.421 -3.253) 3.670 1.697 ( -3.047 -3.478 -2.247) 5.141 1.758 ( 0.697 -2.330 -3.963) 4.650 1.808 ( 0.061 -2.243 -1.228) 2.557 1.885 ( 5.615 -4.229 -0.281) 7.035 1.928 ( 3.014 -2.468 1.736) 4.265 1.941 ( -2.586 -0.376 -1.085) 2.830 2.032 ( 1.131 -0.345 -1.390) 1.825 2.123 ( 0.199 -0.441 0.055) 0.487 2.203 ( -0.077 -2.968 0.078) 2.970 2.238 ( -2.392 -2.324 1.120) 3.518 2.361 ( 4.145 -0.367 -0.905) 4.259 2.384 ( 0.845 0.724 -1.454) 1.831 2.426 ( -1.086 -0.875 4.562) 4.770 2.514 ( -1.031 1.975 -0.182) 2.235 2.661 ( -1.807 2.787 0.974) 3.462 2.743 ( 0.388 -0.289 -0.722) 0.869 2.769 ( -2.950 -3.808 3.707) 6.078 2.787 ( -2.385 -0.289 2.238) 3.283 2.886 ( -1.250 3.064 0.730) 3.389 2.949 ( 1.289 2.770 -0.801) 3.158 3.019 ( -1.096 2.715 -1.401) 3.245 3.110 ( -1.319 -0.313 1.244) 1.840 3.135 ( 0.591 -0.380 -0.343) 0.782 3.303 ( 3.712 3.592 -0.945) 5.251 3.559 ( -0.850 4.702 -3.276) 5.793 3.720 ( 5.748 -5.261 -2.203) 8.098 ======================= Grid point 116 (57/116) ======================= q-point: (-0.14 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 0.995 5.263 9.905) 11.261 0.612 ( 0.777 5.335 10.958) 12.212 0.947 ( 0.837 7.232 9.305) 11.815 1.157 ( -2.232 -1.121 -3.930) 4.656 1.234 ( 3.518 -1.611 1.669) 4.214 1.264 ( -1.708 1.698 -1.230) 2.704 1.292 ( 4.222 -2.103 3.114) 5.652 1.424 ( -1.990 2.370 1.904) 3.633 1.553 ( -3.504 -0.685 -3.206) 4.799 1.563 ( 0.076 -5.378 -0.707) 5.425 1.649 ( -0.554 -0.666 -3.942) 4.036 1.748 ( -0.814 -2.490 -5.369) 5.974 1.759 ( -3.746 -0.654 -4.529) 5.914 1.883 ( 0.973 3.611 -5.265) 6.458 1.916 ( -1.193 0.084 1.413) 1.851 1.967 ( 3.602 -1.265 -1.471) 4.092 2.131 ( 4.598 -6.062 2.018) 7.871 2.156 ( 1.738 -0.192 0.301) 1.774 2.191 ( -7.108 -3.576 -1.123) 8.036 2.285 ( 1.646 -2.065 1.954) 3.285 2.323 ( 1.707 2.895 -3.364) 4.755 2.416 ( 0.949 -1.396 1.239) 2.094 2.465 ( -4.442 0.590 3.782) 5.864 2.502 ( -0.938 -2.238 2.286) 3.333 2.614 ( -0.476 5.296 1.758) 5.600 2.660 ( -3.688 2.241 -1.145) 4.465 2.807 ( -1.869 -3.195 2.442) 4.435 2.832 ( -2.112 -3.561 3.774) 5.602 2.869 ( 1.920 2.146 0.202) 2.886 2.894 ( -4.353 2.841 -0.036) 5.198 2.993 ( -0.344 0.705 -0.237) 0.819 3.102 ( -2.852 0.189 0.963) 3.017 3.143 ( 1.804 0.819 1.642) 2.574 3.348 ( 6.925 1.719 -0.763) 7.176 3.488 ( 1.698 2.114 -3.484) 4.415 3.808 ( 5.622 -3.630 -5.917) 8.933 ======================= Grid point 119 (58/116) ======================= q-point: ( 0.29 -0.71 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( -5.142 0.000 1.849) 5.464 0.989 ( 3.574 -0.000 5.309) 6.400 1.042 ( -9.038 0.000 -2.547) 9.390 1.055 ( 3.024 -0.000 -4.373) 5.317 1.217 ( -5.162 0.000 -1.899) 5.500 1.241 ( 0.775 -0.000 2.721) 2.829 1.304 ( 1.498 -0.000 -3.132) 3.472 1.395 ( 1.875 -0.000 1.440) 2.364 1.437 ( 3.931 -0.000 4.755) 6.170 1.587 ( 1.134 -0.000 4.094) 4.249 1.607 ( -1.781 0.000 1.333) 2.224 1.671 ( 5.886 -0.000 1.838) 6.166 1.695 ( 1.469 -0.000 -0.414) 1.526 1.813 ( -5.577 0.000 -3.317) 6.488 1.886 ( -4.681 0.000 -0.363) 4.695 1.997 ( -8.089 0.000 -4.854) 9.433 2.083 ( 7.453 -0.000 0.171) 7.455 2.096 ( 3.987 -0.000 -0.103) 3.988 2.210 ( -2.459 0.000 -1.050) 2.674 2.273 ( -2.558 0.000 -0.114) 2.561 2.281 ( 2.587 -0.000 2.837) 3.839 2.410 ( -1.569 0.000 -4.722) 4.976 2.419 ( -5.494 0.000 1.073) 5.598 2.454 ( -0.373 0.000 -0.298) 0.477 2.544 ( 5.889 -0.000 7.697) 9.691 2.694 ( -3.055 0.000 2.795) 4.141 2.702 ( -3.582 0.000 1.647) 3.943 2.882 ( 5.661 -0.000 -1.275) 5.803 2.970 ( -4.374 0.000 2.185) 4.890 2.980 ( 0.491 -0.000 4.619) 4.645 3.007 ( -0.061 0.000 2.737) 2.737 3.053 ( 1.072 -0.000 1.755) 2.056 3.396 ( 6.081 -0.000 -6.588) 8.966 3.416 ( 0.913 -0.000 -7.300) 7.357 3.509 ( -0.572 0.000 -8.929) 8.947 3.693 ( 1.506 -0.000 3.657) 3.955 ======================= Grid point 121 (59/116) ======================= q-point: (-0.57 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( -10.062 3.903 2.179) 11.010 0.923 ( -8.241 4.367 5.786) 10.975 0.989 ( 4.932 6.699 -5.258) 9.840 1.101 ( 3.761 -2.097 2.685) 5.075 1.188 ( -2.894 -5.647 -0.737) 6.388 1.279 ( -0.233 -1.193 -0.504) 1.316 1.318 ( 2.274 -5.259 -1.381) 5.894 1.440 ( 1.948 0.490 0.449) 2.059 1.498 ( -1.594 3.261 3.190) 4.832 1.548 ( -4.728 -2.336 -2.547) 5.856 1.661 ( 2.911 0.216 3.898) 4.870 1.716 ( 0.924 1.083 3.148) 3.455 1.754 ( 1.728 -0.590 -0.934) 2.051 1.764 ( 0.976 -1.278 -0.870) 1.828 1.827 ( -1.194 1.573 0.119) 1.979 1.889 ( -4.365 -3.901 0.191) 5.857 2.111 ( -0.556 3.672 -1.776) 4.117 2.121 ( -1.493 0.487 4.111) 4.401 2.194 ( 3.688 0.843 -2.348) 4.453 2.259 ( -2.400 -1.962 -1.761) 3.566 2.313 ( -0.262 -1.771 -4.895) 5.212 2.365 ( 0.681 0.372 1.782) 1.943 2.379 ( 0.017 -0.734 1.346) 1.533 2.484 ( 1.761 -2.251 1.073) 3.053 2.643 ( 0.509 -0.673 0.213) 0.870 2.676 ( -2.912 -0.282 2.529) 3.867 2.701 ( -0.028 -0.343 3.610) 3.626 2.910 ( -3.015 2.461 1.810) 4.292 2.958 ( 1.456 -1.992 1.376) 2.825 2.997 ( -2.101 2.259 2.389) 3.902 3.051 ( 1.783 0.857 2.493) 3.183 3.085 ( 1.261 -0.290 0.529) 1.398 3.287 ( 1.975 7.822 -7.339) 10.906 3.404 ( 0.507 0.514 -6.567) 6.606 3.476 ( 3.548 -7.723 -5.861) 10.324 3.717 ( -0.164 2.471 1.388) 2.839 ======================= Grid point 122 (60/116) ======================= q-point: (-0.43 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( -6.912 3.935 4.969) 9.378 0.794 ( -1.096 12.753 1.657) 12.907 1.033 ( 4.045 -1.434 3.330) 5.432 1.156 ( -3.733 -0.963 -1.487) 4.132 1.178 ( -0.998 -3.316 0.805) 3.556 1.242 ( -1.856 1.022 -3.288) 3.911 1.380 ( -1.532 0.654 0.813) 1.854 1.428 ( -1.578 1.772 2.140) 3.195 1.451 ( 2.609 -3.121 -2.012) 4.538 1.561 ( -0.004 -2.896 0.846) 3.017 1.670 ( -3.116 1.314 -1.672) 3.772 1.726 ( -1.968 -0.108 0.486) 2.030 1.770 ( 0.102 -3.813 -0.090) 3.815 1.787 ( 2.966 -1.841 1.412) 3.765 1.864 ( 1.112 -2.517 0.825) 2.872 1.950 ( 2.507 -0.888 5.464) 6.077 2.036 ( -1.689 1.671 -2.965) 3.799 2.140 ( 0.502 1.981 0.954) 2.255 2.173 ( -2.914 -0.295 -2.941) 4.151 2.208 ( 0.263 -1.084 1.075) 1.550 2.342 ( 2.103 -2.676 -1.346) 3.660 2.398 ( 1.884 -0.995 3.164) 3.814 2.403 ( 1.536 0.426 -2.492) 2.958 2.524 ( -0.356 -0.657 -0.457) 0.876 2.638 ( -3.048 -3.723 0.794) 4.877 2.691 ( -1.604 -0.832 4.067) 4.451 2.732 ( -0.630 -0.787 1.903) 2.154 2.870 ( -1.868 4.420 3.158) 5.744 2.942 ( -2.775 3.156 -0.059) 4.203 2.996 ( 1.015 0.931 -0.742) 1.565 3.045 ( -1.960 -0.850 -0.324) 2.161 3.095 ( -2.431 -0.687 -1.019) 2.724 3.190 ( 5.361 6.765 -4.798) 9.875 3.367 ( 3.621 2.454 -2.102) 4.853 3.551 ( 1.959 -7.176 -4.040) 8.465 3.686 ( 1.588 3.016 -1.274) 3.639 ======================= Grid point 123 (61/116) ======================= q-point: (-0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 1.203 4.864 7.419) 8.952 0.729 ( 3.820 8.300 3.800) 9.896 1.066 ( -3.508 3.638 -1.979) 5.427 1.107 ( -2.831 -3.929 -2.722) 5.555 1.179 ( 3.662 -2.760 3.178) 5.579 1.266 ( 3.306 -1.339 0.474) 3.598 1.348 ( -1.609 4.277 1.366) 4.769 1.404 ( -3.159 -1.762 -0.578) 3.663 1.476 ( -1.638 -0.603 2.275) 2.867 1.592 ( 2.310 0.299 -1.698) 2.882 1.628 ( -3.051 -1.366 0.431) 3.370 1.710 ( -1.111 -0.471 0.281) 1.239 1.753 ( -1.772 -0.293 -3.028) 3.521 1.850 ( -2.903 -4.594 0.841) 5.499 1.927 ( 5.184 -2.125 -0.479) 5.624 1.962 ( -0.323 2.125 -1.546) 2.648 2.038 ( 1.591 -1.451 1.977) 2.923 2.126 ( 0.471 -0.966 -2.419) 2.647 2.163 ( -0.011 -1.068 -0.372) 1.132 2.255 ( 1.148 -0.771 3.774) 4.020 2.360 ( 0.805 -0.630 -3.417) 3.567 2.388 ( 1.499 -0.270 -0.161) 1.532 2.469 ( -5.507 -0.246 -0.611) 5.546 2.474 ( -0.127 -0.340 4.498) 4.513 2.657 ( -1.062 -0.731 2.982) 3.249 2.717 ( -3.229 -3.941 3.087) 5.958 2.757 ( -0.993 -1.063 1.672) 2.217 2.778 ( -2.312 5.449 -1.430) 6.089 2.913 ( -1.502 2.043 1.062) 2.750 2.961 ( -1.409 2.298 -1.330) 3.006 3.003 ( -0.923 0.677 -1.837) 2.164 3.072 ( -2.345 -2.664 1.753) 3.958 3.184 ( 4.588 3.249 -2.061) 5.988 3.398 ( 6.406 2.947 -1.392) 7.187 3.530 ( -0.618 1.191 -3.311) 3.572 3.726 ( 5.069 -3.939 -4.199) 7.671 ======================= Grid point 124 (62/116) ======================= q-point: (-0.14 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 6.533 6.055 6.210) 10.858 0.802 ( 4.931 4.662 7.737) 10.291 1.020 ( 2.971 -1.663 -2.578) 4.271 1.084 ( -1.264 -3.471 -2.921) 4.709 1.219 ( -3.451 -1.521 -0.892) 3.875 1.291 ( -3.771 -2.727 -1.376) 4.852 1.356 ( 1.404 4.544 -0.809) 4.824 1.389 ( 4.302 -3.786 3.009) 6.473 1.494 ( -1.124 2.269 4.255) 4.951 1.563 ( -3.504 -0.987 -3.712) 5.199 1.621 ( 1.779 0.217 0.774) 1.952 1.678 ( -1.819 1.319 -0.849) 2.402 1.700 ( 0.864 3.194 -0.883) 3.425 1.884 ( 0.324 -1.642 -0.344) 1.709 1.915 ( 1.094 0.672 -0.522) 1.385 1.963 ( -4.517 -0.482 -2.235) 5.063 2.097 ( 3.511 -1.288 -1.048) 3.884 2.141 ( 0.294 -5.156 1.298) 5.325 2.162 ( 0.245 -0.725 0.481) 0.904 2.273 ( -1.668 -1.481 -2.162) 3.106 2.352 ( -0.270 0.692 -1.412) 1.596 2.380 ( -2.291 1.240 0.294) 2.622 2.441 ( 0.124 -1.830 2.357) 2.987 2.505 ( -3.148 -0.530 4.618) 5.614 2.608 ( -4.184 4.703 -2.356) 6.721 2.694 ( -1.929 1.196 4.726) 5.243 2.786 ( 0.435 -3.260 2.512) 4.138 2.804 ( -2.598 -2.664 2.841) 4.682 2.847 ( -3.261 -0.236 1.344) 3.535 2.927 ( 0.651 3.295 0.022) 3.359 2.997 ( 0.954 0.422 -0.947) 1.409 3.074 ( -2.646 -0.660 1.139) 2.956 3.202 ( 3.994 1.590 -0.690) 4.354 3.432 ( 5.701 1.213 -3.212) 6.655 3.517 ( 4.272 1.640 -1.390) 4.783 3.753 ( 2.328 -3.659 -7.826) 8.948 ======================= Grid point 128 (63/116) ======================= q-point: ( 0.43 -0.57 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( -7.066 0.000 2.695) 7.562 0.967 ( -3.767 0.000 10.611) 11.259 1.032 ( 1.857 -0.000 -7.593) 7.817 1.098 ( -0.186 0.000 -0.393) 0.435 1.141 ( -0.401 0.000 -1.106) 1.177 1.251 ( -0.311 0.000 -0.942) 0.992 1.320 ( 2.634 -0.000 0.331) 2.655 1.449 ( 0.113 -0.000 -1.529) 1.533 1.457 ( -0.675 0.000 -0.701) 0.973 1.537 ( -2.167 0.000 2.415) 3.245 1.694 ( -5.015 0.000 -0.800) 5.078 1.711 ( -4.153 0.000 0.355) 4.168 1.747 ( 2.201 -0.000 1.397) 2.607 1.766 ( 1.967 -0.000 0.522) 2.035 1.847 ( 2.486 -0.000 1.813) 3.077 1.933 ( 4.384 -0.000 6.199) 7.592 2.071 ( -3.385 0.000 -1.922) 3.892 2.169 ( -4.015 0.000 -3.098) 5.071 2.175 ( -0.323 0.000 5.293) 5.303 2.195 ( -0.878 0.000 -3.287) 3.402 2.299 ( 6.222 -0.000 -0.305) 6.230 2.350 ( -1.625 0.000 2.526) 3.004 2.431 ( 3.604 -0.000 -2.521) 4.398 2.515 ( 0.532 -0.000 0.020) 0.533 2.602 ( -2.228 0.000 -1.663) 2.780 2.680 ( -2.316 0.000 6.021) 6.452 2.727 ( -0.646 0.000 0.670) 0.931 2.928 ( -3.324 0.000 6.518) 7.317 2.961 ( 0.929 -0.000 -0.697) 1.161 2.990 ( -2.040 0.000 -0.093) 2.042 3.051 ( -2.598 0.000 -3.912) 4.696 3.082 ( -1.636 0.000 0.057) 1.637 3.342 ( 4.145 -0.000 -9.501) 10.366 3.352 ( 5.568 -0.000 -2.058) 5.936 3.436 ( 3.948 -0.000 -1.768) 4.326 3.723 ( -0.829 0.000 -0.994) 1.294 ======================= Grid point 130 (64/116) ======================= q-point: (-0.43 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 2.496 0.822 3.479) 4.360 0.906 ( 1.091 7.766 -2.877) 8.354 1.022 ( -4.493 -3.727 -0.502) 5.859 1.086 ( -4.021 -1.211 -1.974) 4.640 1.147 ( 2.621 -0.657 4.865) 5.565 1.253 ( 3.150 1.293 -2.166) 4.035 1.379 ( -2.529 -0.638 -4.265) 5.000 1.403 ( -1.320 -1.108 5.757) 6.010 1.458 ( -0.141 -0.081 0.813) 0.829 1.548 ( -0.055 -2.584 1.393) 2.936 1.641 ( -0.388 1.046 -0.923) 1.448 1.680 ( -2.166 -1.638 0.474) 2.757 1.760 ( -1.531 0.144 0.899) 1.782 1.806 ( 1.597 -0.247 1.546) 2.237 1.906 ( 3.594 1.166 2.017) 4.283 1.992 ( -2.576 -0.600 0.677) 2.731 2.056 ( 0.635 3.522 1.357) 3.828 2.123 ( 2.003 -1.348 -1.614) 2.905 2.140 ( 0.588 0.014 -1.854) 1.945 2.238 ( 0.299 -1.643 3.114) 3.533 2.333 ( -0.872 0.791 0.008) 1.178 2.386 ( -1.044 -2.130 1.013) 2.580 2.466 ( 3.490 0.415 -0.234) 3.523 2.475 ( -0.963 0.166 -1.043) 1.430 2.592 ( -1.935 -2.932 3.144) 4.714 2.699 ( -2.880 0.778 2.031) 3.609 2.723 ( -2.688 -1.501 3.752) 4.853 2.902 ( -2.898 5.122 -2.055) 6.234 2.948 ( -1.189 1.726 1.486) 2.569 2.972 ( -1.418 -0.794 -2.663) 3.119 2.999 ( -1.743 -2.646 1.406) 3.467 3.023 ( -3.204 -0.638 -2.209) 3.943 3.271 ( 4.670 4.594 -7.036) 9.614 3.436 ( 7.076 0.208 -1.861) 7.319 3.503 ( 4.245 -2.590 -1.721) 5.262 3.690 ( -0.042 -0.057 -2.942) 2.943 ======================= Grid point 131 (65/116) ======================= q-point: (-0.29 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 8.040 0.099 1.915) 8.266 0.866 ( 4.376 2.947 -1.125) 5.394 0.996 ( -2.485 -3.418 0.023) 4.226 1.026 ( -2.291 1.374 -1.579) 3.103 1.196 ( -3.681 -0.699 0.942) 3.864 1.234 ( -2.812 -1.568 -2.491) 4.071 1.315 ( 3.301 -1.477 -1.665) 3.981 1.466 ( 0.154 2.287 2.292) 3.242 1.520 ( 1.638 -0.659 7.292) 7.503 1.551 ( -0.694 0.379 -1.440) 1.643 1.619 ( -1.161 0.075 -0.167) 1.175 1.691 ( 0.032 -0.415 0.956) 1.042 1.753 ( -0.962 -1.288 2.782) 3.213 1.827 ( 1.286 3.074 1.250) 3.559 1.970 ( -0.241 1.621 -0.055) 1.639 1.986 ( 2.708 1.389 0.669) 3.116 2.017 ( -1.077 -2.721 -3.698) 4.716 2.075 ( 0.132 -2.607 -3.821) 4.628 2.177 ( 0.887 1.742 1.180) 2.283 2.265 ( -3.812 0.201 -1.287) 4.029 2.339 ( 1.190 -3.610 0.453) 3.828 2.378 ( -1.482 -0.150 3.212) 3.541 2.447 ( 1.596 2.606 1.435) 3.376 2.514 ( -2.163 1.334 4.330) 5.021 2.654 ( -3.912 0.047 2.329) 4.553 2.688 ( 0.804 -4.550 3.062) 5.543 2.734 ( -1.616 -2.779 1.466) 3.533 2.773 ( -3.996 4.329 -3.015) 6.619 2.869 ( -5.090 1.207 -0.406) 5.246 2.973 ( 0.702 1.054 -0.941) 1.578 2.988 ( 0.977 -1.193 0.211) 1.556 3.037 ( -2.331 -2.320 2.415) 4.080 3.243 ( 5.628 2.114 -5.176) 7.933 3.474 ( 3.807 2.761 -3.570) 5.905 3.548 ( 5.347 1.229 -1.227) 5.622 3.675 ( 0.818 -3.901 -5.688) 6.946 ======================= Grid point 132 (66/116) ======================= q-point: (-0.14 -0.57 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 1.938 -4.210 -5.738) 7.376 0.924 ( 2.465 -1.549 1.421) 3.239 1.002 ( 2.943 3.563 1.557) 4.877 1.013 ( -1.195 -2.645 1.022) 3.077 1.135 ( -3.922 -0.609 1.750) 4.338 1.231 ( 3.750 -1.410 -2.444) 4.693 1.378 ( 0.122 -5.231 0.616) 5.269 1.459 ( 2.258 6.622 -0.206) 6.999 1.501 ( -2.409 0.618 0.320) 2.507 1.540 ( -0.725 2.959 1.692) 3.484 1.625 ( 0.406 1.139 -0.170) 1.221 1.704 ( -0.682 1.215 0.703) 1.561 1.803 ( -2.121 3.636 -1.894) 4.616 1.836 ( -1.276 3.260 -1.104) 3.671 1.867 ( 1.117 -5.659 6.195) 8.465 1.973 ( 3.787 2.926 -0.307) 4.796 2.074 ( -0.743 -4.516 -1.086) 4.704 2.133 ( 0.639 -4.761 1.010) 4.909 2.182 ( -0.223 -0.287 0.606) 0.706 2.205 ( 0.684 1.198 -1.878) 2.330 2.303 ( -1.365 0.698 -2.722) 3.124 2.415 ( -4.381 1.954 1.189) 4.942 2.446 ( -0.359 2.619 1.491) 3.035 2.506 ( -3.023 0.947 3.417) 4.659 2.594 ( -0.282 0.990 0.273) 1.065 2.686 ( -2.075 0.919 0.927) 2.452 2.771 ( -3.281 -3.086 4.013) 6.033 2.795 ( 0.897 -4.228 2.052) 4.784 2.830 ( -1.670 -1.649 3.485) 4.202 2.955 ( 0.274 2.067 -0.928) 2.282 3.004 ( 0.010 1.132 -1.048) 1.543 3.049 ( -1.064 -2.196 2.059) 3.193 3.259 ( 3.920 1.786 -2.283) 4.875 3.459 ( 2.873 -0.698 -2.550) 3.905 3.595 ( 6.408 2.602 -2.440) 7.333 3.646 ( -0.081 -3.687 -8.487) 9.254 ======================= Grid point 137 (67/116) ======================= q-point: (-0.43 -0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 7.663 -0.000 -1.823) 7.876 0.867 ( -1.856 0.000 -5.099) 5.427 0.997 ( -1.105 0.000 4.258) 4.399 1.035 ( 0.777 -0.000 -1.729) 1.896 1.191 ( -3.407 0.000 1.712) 3.813 1.232 ( -2.656 0.000 -2.590) 3.710 1.302 ( -1.302 0.000 -2.849) 3.132 1.477 ( 1.332 -0.000 3.991) 4.208 1.487 ( 2.422 -0.000 10.034) 10.322 1.558 ( 1.933 -0.000 -1.771) 2.621 1.635 ( 0.959 -0.000 -1.520) 1.797 1.677 ( -0.276 0.000 1.585) 1.609 1.737 ( -1.965 0.000 1.547) 2.500 1.877 ( 4.048 -0.000 3.132) 5.118 1.962 ( -1.244 0.000 -0.491) 1.337 1.986 ( 2.376 -0.000 1.902) 3.043 2.040 ( -4.365 0.000 -6.916) 8.179 2.041 ( -0.115 0.000 -3.165) 3.167 2.237 ( 0.734 -0.000 0.684) 1.003 2.245 ( 3.263 -0.000 4.671) 5.698 2.268 ( -4.965 0.000 -1.334) 5.141 2.390 ( 0.477 -0.000 1.215) 1.306 2.478 ( -0.173 0.000 5.112) 5.115 2.568 ( -4.701 0.000 3.397) 5.800 2.568 ( 5.301 -0.000 2.649) 5.926 2.690 ( 1.433 -0.000 -0.820) 1.651 2.695 ( -6.611 0.000 4.182) 7.823 2.828 ( -6.786 0.000 -5.746) 8.892 2.884 ( -2.939 0.000 -1.581) 3.337 2.963 ( -1.344 0.000 1.456) 1.982 2.977 ( -0.388 0.000 -1.011) 1.083 3.015 ( 0.400 -0.000 2.772) 2.800 3.268 ( 5.302 -0.000 -7.660) 9.316 3.510 ( 6.707 -0.000 -3.900) 7.758 3.560 ( 6.430 -0.000 -1.025) 6.511 3.628 ( -3.046 0.000 -4.149) 5.147 ======================= Grid point 138 (68/116) ======================= q-point: (-0.29 -0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -3.988 -2.283 -4.975) 6.773 0.833 ( -1.969 -5.402 -3.109) 6.536 1.040 ( 3.041 2.352 -0.006) 3.845 1.074 ( 2.595 2.392 3.223) 4.780 1.133 ( -2.336 0.102 2.336) 3.305 1.205 ( 2.880 -1.044 -1.282) 3.321 1.300 ( 0.808 -2.266 -0.991) 2.602 1.514 ( -1.321 0.718 2.438) 2.864 1.565 ( 3.809 3.484 -0.391) 5.177 1.612 ( 1.089 -1.574 2.565) 3.200 1.618 ( 0.623 3.704 0.295) 3.767 1.692 ( -2.177 -1.821 0.938) 2.990 1.780 ( 0.391 -1.411 4.788) 5.007 1.851 ( -5.871 0.746 -1.508) 6.108 1.924 ( 2.446 2.068 -0.735) 3.286 1.971 ( -0.178 -0.753 -4.203) 4.273 2.031 ( 3.261 -3.277 2.095) 5.075 2.055 ( 2.374 0.766 0.501) 2.545 2.186 ( -2.573 0.729 -0.130) 2.677 2.250 ( 0.937 2.242 0.393) 2.461 2.323 ( 0.520 -0.176 -1.248) 1.363 2.403 ( -0.171 -0.754 2.118) 2.254 2.510 ( -4.118 0.470 2.438) 4.809 2.529 ( -1.811 3.896 3.148) 5.326 2.619 ( -4.865 0.312 -1.113) 5.000 2.669 ( 0.450 -4.066 1.919) 4.518 2.716 ( -0.893 -1.136 0.678) 1.597 2.724 ( 0.415 -0.481 2.586) 2.662 2.845 ( -2.174 2.227 2.308) 3.874 2.964 ( 0.368 -1.636 -1.381) 2.173 2.981 ( -2.466 -2.505 3.174) 4.736 3.028 ( -0.336 0.676 -0.174) 0.775 3.286 ( 6.652 0.520 -4.634) 8.123 3.485 ( -0.637 3.351 -4.557) 5.692 3.566 ( -0.948 -4.373 -6.514) 7.903 3.634 ( 7.399 1.166 -2.049) 7.766 ======================= Grid point 139 (69/116) ======================= q-point: (-0.14 -0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( -5.737 -6.215 -6.107) 10.433 0.823 ( -8.945 -8.477 0.706) 12.344 1.039 ( -1.295 -1.096 -0.485) 1.765 1.052 ( 2.204 3.485 -0.150) 4.126 1.214 ( 6.324 2.032 3.558) 7.535 1.282 ( 0.936 -1.881 -0.552) 2.172 1.320 ( -0.255 -3.793 1.020) 3.936 1.497 ( -2.004 6.377 -3.189) 7.406 1.504 ( -1.957 2.217 3.129) 4.305 1.620 ( -0.589 1.379 1.727) 2.287 1.637 ( 1.592 2.526 2.976) 4.215 1.655 ( 1.131 -0.412 -1.857) 2.213 1.748 ( -0.355 0.178 -0.877) 0.963 1.898 ( 2.407 4.638 -1.416) 5.414 1.976 ( 1.236 -5.859 -1.315) 6.130 1.992 ( 4.659 -1.239 6.738) 8.285 2.044 ( -2.499 1.420 -0.854) 2.998 2.114 ( 1.972 -0.664 1.151) 2.378 2.177 ( 0.487 -0.145 0.591) 0.780 2.208 ( -0.891 2.390 -2.824) 3.805 2.294 ( 0.447 1.923 -1.593) 2.537 2.370 ( -2.237 3.029 -2.083) 4.303 2.460 ( -2.896 1.068 2.290) 3.843 2.489 ( -1.856 -1.909 -1.142) 2.897 2.628 ( 0.548 -1.368 4.012) 4.275 2.693 ( -1.230 0.485 2.765) 3.065 2.754 ( 0.445 -3.366 0.309) 3.409 2.788 ( -1.106 1.662 4.129) 4.586 2.844 ( -1.065 -2.002 6.022) 6.435 2.955 ( -0.438 -0.135 -0.589) 0.746 2.993 ( -0.499 1.609 -2.112) 2.702 3.036 ( -0.614 -4.173 2.610) 4.960 3.270 ( -1.820 2.735 -3.674) 4.929 3.457 ( 3.612 -3.244 -1.962) 5.237 3.511 ( -1.338 -3.445 -8.338) 9.120 3.683 ( 6.517 3.110 -3.069) 7.846 ======================= Grid point 145 (70/116) ======================= q-point: (-0.29 -0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( -10.898 0.000 0.895) 10.934 0.698 ( -5.914 0.000 -3.934) 7.103 1.028 ( -4.843 0.000 -1.459) 5.058 1.092 ( 3.632 -0.000 -0.985) 3.763 1.251 ( -4.668 0.000 1.957) 5.061 1.262 ( 6.729 -0.000 0.659) 6.761 1.264 ( 4.143 -0.000 1.272) 4.334 1.530 ( -1.297 0.000 3.563) 3.792 1.592 ( -5.355 0.000 -3.555) 6.428 1.621 ( 2.186 -0.000 -1.616) 2.718 1.626 ( -0.486 0.000 2.207) 2.260 1.685 ( 4.441 -0.000 1.144) 4.586 1.755 ( 1.573 -0.000 2.406) 2.874 1.862 ( 0.439 -0.000 -5.760) 5.776 1.958 ( 3.952 -0.000 5.334) 6.638 2.016 ( 2.761 -0.000 4.167) 4.999 2.039 ( -1.820 0.000 -2.651) 3.216 2.108 ( 3.872 -0.000 2.263) 4.485 2.174 ( -0.371 0.000 0.679) 0.774 2.243 ( -0.708 0.000 -2.695) 2.786 2.328 ( 1.416 -0.000 -2.054) 2.495 2.399 ( -2.384 0.000 0.156) 2.389 2.445 ( -3.676 0.000 -1.996) 4.183 2.500 ( -1.409 0.000 -2.749) 3.089 2.591 ( -3.540 0.000 4.328) 5.592 2.682 ( 0.228 -0.000 2.571) 2.581 2.724 ( 0.753 -0.000 1.574) 1.745 2.795 ( 0.686 -0.000 7.733) 7.763 2.896 ( -0.172 0.000 4.813) 4.816 2.937 ( -2.752 0.000 3.347) 4.333 2.953 ( -0.991 0.000 -0.845) 1.302 3.011 ( -0.494 0.000 -2.469) 2.517 3.308 ( -0.127 0.000 -4.107) 4.109 3.432 ( 0.272 -0.000 -3.379) 3.390 3.461 ( -0.137 0.000 -8.405) 8.407 3.715 ( 6.758 -0.000 -2.402) 7.172 ======================= Grid point 146 (71/116) ======================= q-point: (-0.14 -0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( -9.776 -1.484 0.751) 9.917 0.624 ( -11.281 -7.343 3.574) 13.927 0.942 ( -7.701 -4.816 -3.548) 9.751 1.101 ( -3.430 3.119 1.934) 5.023 1.150 ( -3.661 -1.759 1.775) 4.432 1.340 ( 3.739 0.813 2.045) 4.339 1.360 ( 2.108 -1.390 0.827) 2.657 1.490 ( -2.758 3.653 -2.372) 5.156 1.547 ( 0.214 1.347 2.367) 2.732 1.644 ( 2.633 0.417 2.052) 3.364 1.685 ( 4.417 0.103 1.394) 4.633 1.742 ( 3.049 1.485 -0.986) 3.532 1.790 ( 5.443 2.807 -1.163) 6.234 1.894 ( 1.918 -5.863 -1.734) 6.408 1.930 ( -1.969 2.814 -3.307) 4.768 1.967 ( 0.056 0.678 -3.865) 3.925 2.109 ( -1.599 2.841 -0.521) 3.302 2.164 ( 2.386 0.210 6.245) 6.688 2.186 ( 0.959 -1.158 1.478) 2.108 2.248 ( 2.753 1.996 1.571) 3.746 2.293 ( 0.404 3.955 -3.139) 5.065 2.384 ( 2.910 -0.147 -1.088) 3.110 2.397 ( -1.963 -4.455 -1.981) 5.256 2.474 ( -1.668 3.006 1.486) 3.746 2.600 ( -2.969 -4.715 2.093) 5.952 2.709 ( 0.883 -3.820 -1.448) 4.179 2.759 ( -0.060 1.827 5.134) 5.450 2.851 ( -2.308 2.629 2.604) 4.361 2.874 ( -2.630 2.013 4.920) 5.931 2.935 ( -1.388 0.572 -0.047) 1.502 2.996 ( -0.302 -2.765 1.263) 3.055 3.013 ( 2.172 -2.887 3.219) 4.839 3.199 ( -5.619 1.929 -3.031) 6.670 3.365 ( -2.113 -2.117 -8.743) 9.241 3.465 ( 4.297 -2.714 -2.227) 5.549 3.756 ( 4.297 2.072 -2.479) 5.376 ======================= Grid point 153 (72/116) ======================= q-point: (-0.14 -0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( -10.516 0.000 8.805) 13.715 0.496 ( -10.680 0.000 9.922) 14.577 0.722 ( -16.512 0.000 4.422) 17.094 1.109 ( 0.311 -0.000 3.380) 3.394 1.181 ( 3.472 -0.000 0.543) 3.515 1.351 ( -3.864 0.000 0.407) 3.885 1.374 ( 0.360 -0.000 0.487) 0.606 1.433 ( -4.424 0.000 -2.058) 4.879 1.578 ( 1.872 -0.000 -0.112) 1.875 1.650 ( -4.605 0.000 -6.158) 7.690 1.733 ( 6.779 -0.000 -0.593) 6.805 1.798 ( 6.422 -0.000 2.221) 6.796 1.877 ( 9.355 -0.000 -6.817) 11.575 1.896 ( -0.942 0.000 -0.281) 0.983 1.907 ( 2.012 -0.000 -0.175) 2.020 1.964 ( 0.643 -0.000 -2.269) 2.358 2.078 ( -0.745 0.000 -1.517) 1.690 2.180 ( -2.675 0.000 -2.658) 3.771 2.227 ( 1.579 -0.000 4.448) 4.720 2.296 ( -1.997 0.000 2.465) 3.172 2.336 ( 2.444 -0.000 1.315) 2.775 2.351 ( 1.770 -0.000 -1.083) 2.075 2.421 ( 5.309 -0.000 -0.171) 5.311 2.519 ( -7.179 0.000 1.818) 7.406 2.522 ( 1.630 -0.000 1.847) 2.463 2.690 ( 1.568 -0.000 -1.255) 2.008 2.781 ( -1.772 0.000 -0.310) 1.799 2.849 ( 0.523 -0.000 -0.023) 0.524 2.890 ( -3.860 0.000 5.418) 6.652 2.930 ( -2.891 0.000 2.719) 3.969 2.991 ( -0.190 0.000 2.206) 2.214 3.103 ( 4.748 -0.000 4.144) 6.302 3.122 ( -3.880 0.000 -0.247) 3.888 3.245 ( -1.898 0.000 -5.842) 6.142 3.474 ( 3.494 -0.000 -3.804) 5.165 3.781 ( 0.941 -0.000 -0.746) 1.201 ======================= Grid point 154 (73/116) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( -1.876 0.000 9.704) 9.884 0.735 ( -1.689 0.000 9.591) 9.739 1.040 ( 4.077 -0.000 0.784) 4.152 1.051 ( 1.200 -0.000 -5.215) 5.351 1.200 ( 0.641 -0.000 0.743) 0.981 1.285 ( 0.448 -0.000 -0.146) 0.471 1.417 ( 1.363 -0.000 6.295) 6.441 1.448 ( 1.749 -0.000 1.060) 2.045 1.495 ( -8.574 0.000 -5.533) 10.204 1.521 ( 3.406 -0.000 -0.644) 3.467 1.605 ( -4.891 0.000 -6.007) 7.746 1.651 ( 2.157 -0.000 -2.989) 3.686 1.704 ( 3.120 -0.000 -4.411) 5.403 1.722 ( -5.038 0.000 -3.772) 6.293 1.963 ( -2.782 0.000 4.973) 5.699 1.980 ( 8.939 -0.000 2.051) 9.172 2.111 ( -4.449 0.000 -2.162) 4.947 2.194 ( 4.685 -0.000 -2.515) 5.317 2.268 ( -2.238 0.000 2.810) 3.593 2.273 ( -0.408 0.000 0.896) 0.985 2.317 ( -0.057 0.000 -0.804) 0.806 2.465 ( -2.918 0.000 -3.552) 4.597 2.484 ( 0.945 -0.000 1.962) 2.178 2.523 ( -3.298 0.000 -1.928) 3.820 2.599 ( -1.573 0.000 2.976) 3.366 2.655 ( 4.730 -0.000 2.677) 5.435 2.861 ( 1.551 -0.000 0.067) 1.552 2.884 ( -2.854 0.000 0.258) 2.866 2.907 ( 0.117 -0.000 2.782) 2.785 2.954 ( -4.870 0.000 5.410) 7.279 3.007 ( -5.480 0.000 3.154) 6.323 3.082 ( -1.325 0.000 0.763) 1.529 3.177 ( 1.109 -0.000 0.298) 1.148 3.296 ( 5.558 -0.000 -3.703) 6.678 3.427 ( 4.583 -0.000 0.544) 4.615 3.685 ( 2.732 -0.000 -9.596) 9.977 ======================= Grid point 155 (74/116) ======================= q-point: ( 0.14 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 2.266 0.121 7.080) 7.435 0.848 ( 2.325 -3.583 4.904) 6.504 1.039 ( 6.729 3.070 -3.948) 8.384 1.058 ( 2.783 1.933 -4.293) 5.469 1.230 ( -3.182 0.451 0.308) 3.228 1.254 ( -2.931 -1.403 -1.764) 3.698 1.336 ( -3.938 2.146 1.103) 4.618 1.444 ( -2.751 -6.615 0.939) 7.226 1.510 ( -3.605 -0.846 -0.700) 3.769 1.541 ( 6.918 5.883 0.198) 9.083 1.563 ( 1.737 0.901 0.607) 2.049 1.639 ( -2.577 -1.786 -0.966) 3.281 1.683 ( 4.157 -4.117 -1.535) 6.049 1.740 ( 5.312 -1.330 -1.185) 5.603 1.891 ( -9.962 -0.432 -1.086) 10.030 2.072 ( -0.428 0.797 3.282) 3.404 2.107 ( 2.007 -1.300 1.243) 2.695 2.192 ( 2.132 1.436 -5.740) 6.289 2.244 ( 1.520 4.629 3.386) 5.934 2.283 ( -0.178 4.360 -0.072) 4.364 2.324 ( -0.568 -3.307 2.771) 4.352 2.385 ( -2.899 0.483 -2.925) 4.146 2.447 ( -5.723 0.069 -1.175) 5.842 2.514 ( 0.376 -1.839 2.259) 2.937 2.589 ( -2.907 0.352 2.095) 3.600 2.734 ( 2.810 -0.586 -1.593) 3.283 2.840 ( -3.661 -0.583 1.185) 3.892 2.860 ( -1.376 0.405 1.047) 1.776 2.932 ( -0.560 2.391 3.060) 3.924 2.963 ( -0.206 0.323 -0.550) 0.670 2.984 ( -3.198 -1.470 7.304) 8.108 3.080 ( -2.451 -1.074 2.028) 3.357 3.206 ( 2.704 0.567 0.613) 2.829 3.331 ( 7.176 -0.810 -6.465) 9.693 3.506 ( 4.353 0.422 2.578) 5.077 3.605 ( 2.057 0.630 -11.060) 11.267 ======================= Grid point 156 (75/116) ======================= q-point: ( 0.29 0.00 -0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 0.423 4.776 -3.400) 5.878 0.920 ( 3.259 -1.982 -0.866) 3.912 1.018 ( -0.507 1.897 1.646) 2.563 1.089 ( 7.939 -1.293 -2.462) 8.412 1.164 ( -3.088 3.795 1.278) 5.056 1.223 ( 0.715 -1.770 1.599) 2.490 1.351 ( -0.161 -2.193 0.481) 2.251 1.483 ( -2.073 -1.882 0.183) 2.806 1.508 ( -0.663 -3.799 1.618) 4.182 1.549 ( 3.352 1.383 0.524) 3.663 1.565 ( -1.992 0.775 3.606) 4.192 1.662 ( -0.249 -2.609 1.615) 3.079 1.698 ( -6.610 -2.155 -2.303) 7.324 1.818 ( 4.673 1.015 0.041) 4.782 1.856 ( 7.024 -2.427 -0.054) 7.432 2.062 ( -3.972 -1.959 -1.092) 4.561 2.077 ( -3.803 -1.024 -3.401) 5.204 2.145 ( 2.343 2.079 -2.180) 3.816 2.207 ( -1.819 6.249 0.777) 6.554 2.292 ( -2.166 3.005 0.760) 3.781 2.303 ( -3.378 0.603 -1.009) 3.577 2.343 ( 1.338 3.262 0.390) 3.547 2.431 ( 0.594 -2.741 4.849) 5.602 2.554 ( -4.105 -1.666 2.365) 5.022 2.590 ( 0.740 -3.829 1.758) 4.277 2.716 ( 0.119 1.269 -1.142) 1.712 2.816 ( -3.006 -0.948 0.233) 3.160 2.857 ( -1.187 -2.268 -0.598) 2.629 2.924 ( -1.082 4.743 3.522) 6.006 2.938 ( 1.028 1.591 -0.802) 2.057 3.039 ( -0.935 0.490 4.376) 4.501 3.082 ( -1.846 -1.251 2.021) 3.010 3.233 ( 1.756 1.015 -1.056) 2.287 3.390 ( 8.031 -3.554 -5.289) 10.252 3.503 ( 0.649 0.595 -9.849) 9.889 3.574 ( 3.359 2.799 2.665) 5.120 ======================= Grid point 157 (76/116) ======================= q-point: (-0.57 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( -0.826 8.363 -6.951) 10.906 0.919 ( -4.514 1.369 0.395) 4.733 1.027 ( -1.105 -1.091 2.490) 2.935 1.135 ( 0.189 2.265 2.389) 3.297 1.224 ( 7.901 -2.300 1.087) 8.300 1.297 ( 4.784 -1.069 0.056) 4.902 1.362 ( -0.914 -1.638 1.325) 2.297 1.427 ( -6.894 2.409 0.931) 7.362 1.543 ( -1.420 -1.620 2.131) 3.030 1.572 ( 1.158 -2.287 0.596) 2.632 1.633 ( 1.898 -2.701 -0.032) 3.301 1.649 ( 0.334 -0.915 1.867) 2.106 1.704 ( -0.493 -2.880 2.772) 4.028 1.815 ( 0.898 2.077 -3.039) 3.789 1.938 ( -3.028 -1.199 -4.496) 5.552 2.020 ( 1.097 -0.935 -1.493) 2.075 2.038 ( 4.673 -0.803 -1.651) 5.021 2.113 ( -5.015 -0.201 -0.596) 5.054 2.189 ( 1.942 2.111 0.866) 2.996 2.209 ( -1.887 -1.299 0.717) 2.401 2.248 ( -1.975 2.471 1.209) 3.387 2.372 ( 2.092 2.420 1.486) 3.527 2.476 ( -2.474 -1.589 1.644) 3.369 2.536 ( 0.101 2.827 0.688) 2.911 2.645 ( -1.503 -4.636 -0.176) 4.876 2.734 ( 1.006 -1.201 3.025) 3.407 2.808 ( -3.009 -2.896 2.922) 5.097 2.847 ( 0.568 -1.093 -2.427) 2.721 2.877 ( -0.141 6.324 0.403) 6.338 2.952 ( 1.853 1.650 0.316) 2.502 3.039 ( -0.392 2.048 1.967) 2.866 3.092 ( -1.662 -1.423 1.545) 2.678 3.203 ( -1.470 1.090 -2.369) 2.994 3.375 ( 1.117 2.291 -9.673) 10.003 3.530 ( 4.792 -7.361 -1.016) 8.841 3.591 ( 2.241 6.329 1.892) 6.976 ======================= Grid point 158 (77/116) ======================= q-point: (-0.43 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( -1.686 5.012 -1.075) 5.396 0.818 ( -9.083 3.830 4.565) 10.863 1.062 ( 0.515 -0.578 1.714) 1.880 1.137 ( 2.507 4.062 1.670) 5.057 1.246 ( -11.320 3.829 5.178) 13.023 1.334 ( 1.619 -0.927 -2.605) 3.204 1.353 ( 0.936 -2.081 -0.416) 2.320 1.442 ( 2.650 -0.564 3.479) 4.410 1.549 ( -2.819 -2.370 2.580) 4.497 1.609 ( -1.301 -0.288 -6.662) 6.794 1.653 ( 6.040 -2.845 -2.112) 7.003 1.681 ( 1.830 1.384 0.360) 2.322 1.760 ( 0.837 -4.477 -2.612) 5.250 1.798 ( 1.571 -0.327 -0.157) 1.612 1.881 ( -1.441 -2.856 2.306) 3.943 1.973 ( 2.448 3.999 -2.741) 5.431 2.050 ( -4.721 -0.230 -0.331) 4.738 2.155 ( 0.547 -3.042 -2.575) 4.023 2.181 ( 3.645 -3.912 1.003) 5.441 2.231 ( 0.466 1.021 0.852) 1.409 2.270 ( 2.210 -0.168 1.413) 2.628 2.379 ( -0.896 -0.037 2.201) 2.377 2.466 ( -2.255 -1.190 0.717) 2.649 2.512 ( 1.851 4.763 -0.091) 5.111 2.645 ( -1.111 -0.771 -0.347) 1.396 2.798 ( -0.678 2.156 1.392) 2.654 2.804 ( -2.374 -2.467 0.074) 3.425 2.810 ( 0.507 1.506 1.083) 1.923 2.889 ( 1.326 -2.023 1.699) 2.956 2.930 ( -0.134 3.078 -1.230) 3.318 3.053 ( -0.498 0.167 1.101) 1.220 3.102 ( 0.243 -0.747 1.536) 1.725 3.151 ( -2.292 -0.108 0.021) 2.295 3.273 ( 0.241 2.869 -5.823) 6.496 3.549 ( 1.134 7.377 -0.881) 7.516 3.646 ( 2.357 -6.664 -0.364) 7.077 ======================= Grid point 159 (78/116) ======================= q-point: (-0.29 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( -2.882 -0.626 7.195) 7.776 0.727 ( -8.964 2.793 8.790) 12.861 1.019 ( -3.158 11.240 4.297) 12.440 1.155 ( -3.277 -2.390 4.865) 6.334 1.204 ( 2.568 -1.172 1.197) 3.066 1.294 ( -3.893 0.717 -3.749) 5.452 1.318 ( -2.823 -1.028 -4.109) 5.090 1.477 ( -1.228 1.791 3.327) 3.973 1.525 ( 0.020 1.518 -3.475) 3.792 1.575 ( -0.504 -3.762 0.259) 3.804 1.694 ( 4.603 1.164 -3.089) 5.665 1.722 ( 3.613 -1.650 -3.366) 5.206 1.799 ( 1.883 -4.420 -2.724) 5.523 1.837 ( 1.018 -1.356 -1.232) 2.095 1.906 ( -0.174 0.700 -0.174) 0.742 1.944 ( 0.242 2.738 -2.352) 3.618 2.026 ( 1.314 -2.814 0.874) 3.226 2.141 ( -1.447 0.024 -1.173) 1.863 2.217 ( 1.080 -3.255 -0.007) 3.429 2.276 ( 1.104 0.057 -1.118) 1.572 2.327 ( 4.175 -3.297 0.880) 5.392 2.403 ( -2.077 -2.323 0.988) 3.269 2.472 ( 2.992 3.058 1.332) 4.481 2.496 ( -2.845 -1.413 3.513) 4.736 2.630 ( 0.713 4.152 0.232) 4.220 2.716 ( -1.726 3.624 -2.711) 4.844 2.803 ( 1.397 2.938 0.976) 3.397 2.853 ( 1.814 1.083 0.840) 2.274 2.915 ( -1.082 -3.041 0.820) 3.330 2.926 ( -4.046 -5.101 3.270) 7.286 3.026 ( -2.014 0.325 -0.356) 2.071 3.133 ( -0.095 -0.691 0.857) 1.105 3.161 ( -0.604 -0.448 2.960) 3.054 3.224 ( 2.118 2.534 -0.652) 3.366 3.465 ( 1.059 7.208 -3.678) 8.162 3.713 ( 0.829 -5.242 -2.157) 5.729 ======================= Grid point 160 (79/116) ======================= q-point: (-0.14 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( -4.428 -2.181 10.857) 11.926 0.712 ( -6.025 2.855 11.354) 13.167 0.960 ( -0.082 3.088 5.467) 6.280 1.150 ( -3.875 2.041 -6.411) 7.764 1.197 ( 2.193 -0.931 -1.441) 2.784 1.261 ( 2.038 -0.137 1.102) 2.320 1.312 ( 0.409 -1.714 3.569) 3.981 1.459 ( -2.884 1.073 2.865) 4.205 1.501 ( 1.744 1.670 -1.281) 2.733 1.611 ( 2.287 -0.769 -2.134) 3.222 1.667 ( -3.983 -1.943 -4.260) 6.148 1.725 ( 0.832 -1.019 -4.332) 4.528 1.751 ( -3.704 0.976 -7.144) 8.107 1.822 ( -2.139 -0.402 -4.084) 4.628 1.871 ( 5.349 0.444 -1.609) 5.604 1.945 ( -0.517 1.198 2.117) 2.486 2.109 ( 4.875 -1.723 0.296) 5.179 2.139 ( 3.358 0.627 0.546) 3.459 2.262 ( 0.881 0.095 0.221) 0.913 2.294 ( 0.688 -1.338 -0.017) 1.504 2.342 ( -7.823 -4.085 -1.638) 8.976 2.417 ( 3.392 -2.617 1.274) 4.470 2.508 ( -0.017 0.040 1.339) 1.340 2.549 ( 0.878 -0.611 4.952) 5.066 2.582 ( -0.461 3.886 -0.287) 3.924 2.636 ( -0.106 3.843 -2.259) 4.459 2.821 ( 2.558 0.838 1.475) 3.069 2.883 ( -0.568 -1.401 1.790) 2.343 2.909 ( -0.947 -0.394 -0.598) 1.187 2.964 ( -5.464 -1.539 6.241) 8.436 3.012 ( -1.490 -3.188 0.437) 3.546 3.123 ( -1.705 2.810 0.340) 3.304 3.167 ( -1.659 0.110 2.633) 3.114 3.256 ( 3.909 0.322 -0.571) 3.964 3.396 ( 3.222 2.777 -3.538) 5.533 3.725 ( 1.920 -2.037 -5.921) 6.549 ======================= Grid point 162 (80/116) ======================= q-point: ( 0.14 0.14 -0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 4.135 -0.000 -0.515) 4.167 0.911 ( 1.160 -0.000 7.221) 7.313 1.054 ( 2.496 -0.000 -9.124) 9.459 1.089 ( 3.783 -0.000 -2.481) 4.524 1.183 ( 2.610 -0.000 -1.407) 2.965 1.223 ( -3.904 0.000 1.406) 4.150 1.342 ( -0.030 0.000 2.491) 2.491 1.386 ( -1.725 0.000 2.436) 2.985 1.473 ( -3.293 0.000 2.442) 4.100 1.592 ( -2.433 0.000 1.516) 2.867 1.620 ( 1.703 -0.000 3.655) 4.032 1.633 ( 2.664 -0.000 -5.026) 5.689 1.646 ( -4.041 0.000 0.292) 4.051 1.831 ( 6.715 -0.000 0.862) 6.770 1.832 ( 5.178 -0.000 1.560) 5.408 2.039 ( -4.682 0.000 -0.147) 4.684 2.059 ( -4.785 0.000 -2.458) 5.379 2.158 ( 0.316 -0.000 -7.640) 7.646 2.292 ( -5.295 0.000 -1.289) 5.450 2.302 ( -0.142 0.000 -1.263) 1.271 2.362 ( 5.068 -0.000 2.772) 5.776 2.381 ( -5.975 0.000 0.539) 5.999 2.397 ( 2.793 -0.000 9.787) 10.178 2.496 ( -1.939 0.000 1.417) 2.402 2.561 ( -3.689 0.000 0.108) 3.691 2.732 ( 2.729 -0.000 -4.311) 5.103 2.791 ( -4.398 0.000 1.910) 4.795 2.833 ( -4.014 0.000 0.791) 4.091 2.958 ( 0.999 -0.000 0.284) 1.039 3.011 ( -0.513 0.000 6.275) 6.295 3.012 ( 0.912 -0.000 2.965) 3.102 3.068 ( -2.548 0.000 2.750) 3.749 3.251 ( 3.733 -0.000 -1.312) 3.956 3.339 ( 5.975 -0.000 -7.732) 9.771 3.513 ( 1.360 -0.000 -11.357) 11.438 3.605 ( 4.190 -0.000 4.082) 5.850 ======================= Grid point 163 (81/116) ======================= q-point: ( 0.29 0.14 -0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 2.706 7.034 -6.221) 9.772 0.960 ( 0.090 3.096 2.149) 3.770 1.001 ( -0.227 -1.640 -1.203) 2.046 1.109 ( -1.177 -3.550 0.031) 3.740 1.209 ( 1.768 -0.231 1.316) 2.216 1.238 ( 4.332 -2.490 -1.799) 5.311 1.370 ( -1.152 0.009 3.684) 3.860 1.402 ( -4.352 -1.274 0.979) 4.639 1.473 ( -1.249 -4.484 4.135) 6.226 1.582 ( 0.604 2.493 -0.374) 2.592 1.612 ( 3.075 0.127 0.353) 3.097 1.631 ( 0.214 -0.963 0.629) 1.170 1.696 ( 0.811 0.258 5.745) 5.808 1.855 ( -2.808 1.281 -2.039) 3.699 1.934 ( -0.759 1.067 -1.801) 2.227 1.987 ( 5.453 -0.820 -1.454) 5.703 2.002 ( -1.111 -2.695 -2.997) 4.181 2.091 ( -2.616 -1.293 -0.524) 2.965 2.231 ( -1.416 1.455 0.653) 2.133 2.255 ( -2.304 4.678 0.445) 5.234 2.314 ( -1.432 1.788 -0.399) 2.325 2.394 ( -1.218 0.672 0.241) 1.412 2.477 ( -2.543 1.132 0.372) 2.808 2.517 ( -2.864 -6.093 -0.348) 6.741 2.552 ( 2.129 -1.031 5.896) 6.352 2.737 ( 0.811 1.372 0.490) 1.667 2.769 ( -3.067 -1.369 1.174) 3.558 2.803 ( 1.616 -2.350 -2.284) 3.654 2.980 ( 2.077 1.094 1.320) 2.693 3.009 ( -0.374 5.623 3.490) 6.629 3.064 ( -1.790 -0.923 1.970) 2.818 3.067 ( -1.617 0.047 3.064) 3.465 3.247 ( 2.047 3.237 -4.814) 6.151 3.374 ( 5.044 -6.733 -5.331) 9.959 3.413 ( 0.725 0.519 -9.715) 9.755 3.683 ( 2.626 2.545 3.587) 5.122 ======================= Grid point 164 (82/116) ======================= q-point: (-0.57 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 2.675 10.911 -6.572) 13.015 0.901 ( -6.201 4.570 2.987) 8.262 1.033 ( 0.513 -1.602 2.708) 3.188 1.114 ( -1.956 -3.686 -0.787) 4.247 1.267 ( 0.912 -2.706 1.070) 3.049 1.316 ( -0.842 -2.774 0.517) 2.944 1.340 ( -2.459 -4.124 1.034) 4.911 1.425 ( 2.193 2.383 3.125) 4.501 1.517 ( -2.507 -0.263 0.996) 2.710 1.572 ( 1.222 -1.930 -2.698) 3.536 1.640 ( 1.557 1.278 0.562) 2.092 1.708 ( 5.247 -0.668 0.765) 5.345 1.732 ( -0.887 2.659 3.550) 4.523 1.778 ( -2.216 -1.861 -1.436) 3.230 1.836 ( -2.633 0.034 -1.579) 3.071 1.999 ( -1.558 -3.752 0.168) 4.066 2.058 ( -1.175 1.739 0.111) 2.102 2.109 ( 5.758 -1.010 -0.534) 5.871 2.167 ( -3.024 2.803 1.323) 4.330 2.261 ( 1.637 -0.152 0.267) 1.666 2.277 ( 0.102 2.947 -1.678) 3.393 2.373 ( -1.694 -0.952 0.956) 2.166 2.433 ( -2.423 -1.336 -0.147) 2.771 2.526 ( -1.836 -4.272 -1.084) 4.774 2.640 ( 2.701 -0.016 3.100) 4.111 2.732 ( -2.322 -1.697 1.159) 3.101 2.764 ( -2.400 -2.380 2.424) 4.160 2.854 ( 4.916 0.530 -2.538) 5.558 2.961 ( 0.065 7.201 1.437) 7.343 3.014 ( 0.844 3.286 1.113) 3.570 3.054 ( -0.797 0.377 1.505) 1.745 3.078 ( -0.218 -1.208 1.273) 1.768 3.171 ( -1.042 2.264 -4.260) 4.935 3.325 ( 1.257 2.050 -6.610) 7.033 3.471 ( 2.984 -9.581 -2.858) 10.434 3.689 ( 0.207 5.155 0.943) 5.244 ======================= Grid point 165 (83/116) ======================= q-point: (-0.43 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 2.309 8.074 -1.007) 8.458 0.796 ( -8.567 4.064 5.751) 11.090 1.083 ( -0.747 -2.108 4.428) 4.961 1.159 ( 4.642 -3.013 -1.353) 5.697 1.204 ( -6.174 3.091 -1.237) 7.014 1.290 ( -6.473 -1.304 -2.961) 7.236 1.365 ( 0.277 5.355 1.846) 5.671 1.453 ( -0.192 -3.531 -1.285) 3.763 1.492 ( -1.101 -4.293 3.505) 5.651 1.570 ( -0.713 1.381 -0.972) 1.833 1.683 ( -0.297 -0.745 0.304) 0.857 1.710 ( 3.714 0.397 -1.152) 3.909 1.750 ( 3.316 0.758 -1.454) 3.700 1.799 ( 1.299 -2.638 0.216) 2.948 1.891 ( 1.252 -3.654 2.724) 4.726 1.989 ( -4.597 3.019 -0.565) 5.529 2.011 ( 2.058 0.708 -0.728) 2.295 2.116 ( -0.590 -1.396 -0.977) 1.803 2.187 ( 0.046 -0.032 0.640) 0.643 2.253 ( -0.892 -3.052 1.138) 3.378 2.281 ( 3.994 0.429 -1.532) 4.299 2.368 ( -1.332 -1.328 -2.165) 2.868 2.449 ( 0.243 -2.005 2.714) 3.383 2.531 ( 0.238 0.154 0.395) 0.486 2.699 ( 2.628 1.849 1.985) 3.777 2.734 ( -3.364 -3.603 0.775) 4.990 2.800 ( -1.286 -2.283 4.012) 4.792 2.835 ( -0.029 2.878 -1.034) 3.058 2.923 ( 0.492 2.962 -1.884) 3.544 2.953 ( 0.452 4.889 -1.764) 5.217 3.045 ( -1.252 1.972 -1.455) 2.752 3.108 ( 0.592 -1.702 0.867) 2.000 3.138 ( -1.276 -1.475 2.272) 2.994 3.281 ( 2.616 2.856 -2.131) 4.421 3.573 ( 2.130 -8.887 -2.708) 9.531 3.612 ( -0.966 7.000 -2.211) 7.404 ======================= Grid point 166 (84/116) ======================= q-point: (-0.29 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 0.946 3.808 6.303) 7.424 0.748 ( -4.632 1.142 8.664) 9.891 1.049 ( -4.702 5.231 -4.017) 8.100 1.146 ( -1.028 -2.212 -2.015) 3.164 1.181 ( 1.024 -2.422 -0.522) 2.681 1.253 ( 2.484 -0.674 1.328) 2.897 1.329 ( -1.031 4.324 3.351) 5.566 1.469 ( -3.131 -2.682 -1.553) 4.406 1.526 ( 1.130 0.802 0.154) 1.394 1.549 ( -0.738 -0.970 1.857) 2.221 1.680 ( -3.386 0.272 0.051) 3.397 1.710 ( -0.085 0.749 -0.735) 1.053 1.754 ( -1.523 -0.581 -4.024) 4.341 1.832 ( 5.290 1.098 -4.022) 6.735 1.899 ( 1.436 3.230 -2.678) 4.434 1.949 ( -1.810 -2.993 1.667) 3.874 2.047 ( 2.391 -2.537 1.910) 3.975 2.123 ( 1.743 -1.848 0.620) 2.615 2.233 ( -5.818 -5.081 -0.211) 7.727 2.265 ( 2.397 -0.672 2.274) 3.371 2.296 ( 1.094 1.736 -3.450) 4.014 2.364 ( 3.691 -2.497 -0.794) 4.527 2.503 ( -0.791 -1.267 0.180) 1.504 2.550 ( -0.027 0.291 5.149) 5.158 2.681 ( -0.454 4.754 0.815) 4.845 2.699 ( -1.035 3.297 -2.678) 4.371 2.819 ( -1.538 -4.019 0.233) 4.310 2.845 ( -3.206 -1.492 2.697) 4.447 2.892 ( 1.031 0.194 1.358) 1.716 2.937 ( 1.358 1.569 0.338) 2.103 3.002 ( -1.520 0.447 -0.089) 1.587 3.133 ( 0.665 -0.889 -0.128) 1.117 3.162 ( -3.009 -1.306 4.226) 5.350 3.286 ( 3.871 2.678 -1.217) 4.862 3.485 ( -1.318 4.984 -4.079) 6.574 3.654 ( 4.073 -4.646 -4.852) 7.856 ======================= Grid point 167 (85/116) ======================= q-point: (-0.14 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 0.024 1.368 8.843) 8.948 0.809 ( -0.606 3.291 9.266) 9.851 0.962 ( 2.870 -2.418 -4.418) 5.796 1.084 ( -0.926 -0.666 -4.836) 4.969 1.252 ( 2.609 3.293 0.879) 4.292 1.273 ( -0.421 -0.509 1.284) 1.444 1.368 ( 2.164 -2.041 2.477) 3.871 1.420 ( -3.509 -4.595 -1.939) 6.098 1.527 ( 1.098 2.038 -2.494) 3.402 1.543 ( -3.393 1.615 1.234) 3.955 1.612 ( -2.120 2.218 -1.469) 3.402 1.658 ( -0.507 1.436 -1.246) 1.967 1.699 ( -1.935 0.269 -1.604) 2.528 1.778 ( 1.399 4.841 -5.471) 7.438 1.961 ( 2.989 -1.662 2.259) 4.099 1.981 ( 3.180 0.310 3.921) 5.058 2.104 ( -5.375 -1.775 -2.623) 6.239 2.172 ( 2.962 -3.032 0.576) 4.278 2.192 ( -0.528 -4.263 0.346) 4.310 2.259 ( 0.004 -2.549 -3.314) 4.181 2.330 ( 0.778 2.305 2.662) 3.606 2.443 ( -2.149 -1.511 0.115) 2.630 2.455 ( 1.357 -1.997 -0.551) 2.477 2.568 ( -3.501 4.036 -4.020) 6.687 2.595 ( -2.554 0.293 4.538) 5.215 2.707 ( 3.409 3.051 1.880) 4.947 2.832 ( 0.238 -2.698 0.291) 2.724 2.875 ( -0.720 -2.111 2.610) 3.433 2.888 ( -2.210 -0.084 0.238) 2.224 2.968 ( -2.976 -1.908 5.323) 6.390 2.982 ( -1.605 1.358 1.447) 2.552 3.128 ( -3.987 2.391 2.095) 5.099 3.165 ( 1.076 -0.996 -0.116) 1.471 3.301 ( 5.771 0.924 -3.932) 7.044 3.443 ( 3.352 1.709 -0.269) 3.772 3.664 ( 3.115 -2.042 -8.779) 9.536 ======================= Grid point 170 (86/116) ======================= q-point: ( 0.29 0.29 -0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 4.087 -0.000 -1.342) 4.302 0.968 ( 2.411 -0.000 -4.486) 5.093 0.979 ( -9.521 0.000 -0.189) 9.523 1.028 ( 5.577 -0.000 -2.992) 6.329 1.236 ( -8.280 0.000 5.830) 10.127 1.267 ( 1.345 -0.000 1.574) 2.070 1.274 ( -0.849 0.000 1.279) 1.535 1.459 ( -1.243 0.000 4.272) 4.449 1.514 ( 4.789 -0.000 1.122) 4.919 1.557 ( -1.694 0.000 -4.569) 4.873 1.656 ( 2.259 -0.000 2.996) 3.753 1.704 ( 5.878 -0.000 1.535) 6.075 1.750 ( -3.513 0.000 -2.802) 4.494 1.766 ( -1.868 0.000 4.911) 5.254 1.888 ( -2.869 0.000 -4.246) 5.124 1.905 ( -4.367 0.000 2.269) 4.921 2.066 ( 5.354 -0.000 -2.124) 5.760 2.130 ( 4.074 -0.000 3.094) 5.116 2.216 ( -3.285 0.000 1.931) 3.811 2.276 ( -3.066 0.000 0.221) 3.074 2.282 ( -1.178 0.000 -3.018) 3.240 2.360 ( -0.935 0.000 -0.714) 1.176 2.417 ( -3.232 0.000 -1.277) 3.475 2.465 ( 0.192 -0.000 1.646) 1.657 2.626 ( 1.170 -0.000 0.931) 1.496 2.734 ( -2.651 0.000 2.175) 3.429 2.734 ( -1.393 0.000 1.732) 2.222 2.852 ( 7.029 -0.000 -2.144) 7.349 3.044 ( 2.620 -0.000 3.187) 4.125 3.046 ( -4.682 0.000 4.775) 6.687 3.065 ( -2.173 0.000 1.892) 2.881 3.070 ( 1.086 -0.000 -0.259) 1.117 3.254 ( 2.985 -0.000 -7.637) 8.199 3.292 ( 0.305 -0.000 -4.850) 4.859 3.355 ( 3.121 -0.000 -6.683) 7.376 3.742 ( 0.091 -0.000 1.299) 1.302 ======================= Grid point 171 (87/116) ======================= q-point: (-0.57 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( -4.142 5.606 -2.492) 7.402 0.890 ( -2.111 6.385 -1.444) 6.878 1.043 ( 2.337 -2.449 1.288) 3.622 1.100 ( 5.968 -2.453 -1.350) 6.592 1.177 ( -6.599 -4.080 0.551) 7.778 1.280 ( -3.935 0.102 0.410) 3.957 1.338 ( 1.237 -3.856 4.034) 5.716 1.445 ( -3.765 0.507 -2.418) 4.503 1.475 ( -1.056 1.508 0.332) 1.870 1.555 ( 0.632 -0.862 1.164) 1.580 1.718 ( 2.521 0.084 0.214) 2.532 1.732 ( -0.309 2.906 0.393) 2.949 1.749 ( 0.129 -0.725 -0.233) 0.772 1.777 ( -1.206 -0.685 2.616) 2.961 1.840 ( 1.756 0.323 1.718) 2.478 1.952 ( 0.609 -4.268 4.979) 6.586 2.062 ( -0.461 2.283 -2.710) 3.573 2.144 ( -0.220 4.625 -2.306) 5.173 2.197 ( -4.037 0.021 -2.944) 4.997 2.239 ( 0.377 1.078 6.104) 6.210 2.262 ( 1.316 -3.833 -1.092) 4.197 2.358 ( 1.896 1.100 -2.965) 3.687 2.402 ( -0.469 -2.549 1.917) 3.224 2.508 ( 0.977 -1.211 0.421) 1.612 2.628 ( -1.053 -3.469 -0.492) 3.658 2.740 ( -0.536 1.144 3.100) 3.348 2.763 ( -0.809 -1.387 4.621) 4.892 2.898 ( 4.111 1.315 -2.923) 5.213 3.002 ( -3.003 3.533 -2.460) 5.249 3.021 ( -3.012 1.453 0.985) 3.486 3.065 ( -2.055 -0.906 1.458) 2.678 3.114 ( -0.951 -0.751 2.530) 2.805 3.146 ( 3.988 7.654 -6.284) 10.676 3.310 ( 2.610 -1.710 -3.013) 4.337 3.390 ( 4.114 -7.521 -3.163) 9.138 3.712 ( -1.595 2.847 -1.831) 3.742 ======================= Grid point 172 (88/116) ======================= q-point: (-0.43 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 0.298 1.969 0.148) 1.997 0.792 ( -2.937 5.277 1.760) 6.291 1.106 ( -2.984 -1.518 -0.251) 3.357 1.126 ( 3.581 -1.925 -1.405) 4.302 1.146 ( -7.042 3.237 -2.755) 8.226 1.206 ( 3.026 -2.979 1.339) 4.453 1.396 ( -2.178 1.066 -0.755) 2.540 1.423 ( 1.254 -1.027 -1.384) 2.131 1.488 ( -0.560 -2.865 5.959) 6.636 1.576 ( -0.019 0.657 0.553) 0.859 1.654 ( -2.377 0.157 0.094) 2.384 1.742 ( -2.075 -1.386 -2.125) 3.278 1.773 ( 0.866 2.347 3.084) 3.971 1.821 ( 2.341 -3.498 2.164) 4.733 1.866 ( -0.171 0.214 -0.728) 0.778 1.991 ( -1.148 4.705 -0.911) 4.929 2.046 ( 0.698 0.902 2.847) 3.067 2.087 ( 0.296 -0.370 -3.081) 3.117 2.154 ( -1.517 -3.159 0.482) 3.537 2.273 ( 1.234 -1.131 2.894) 3.343 2.313 ( 0.670 0.444 -2.614) 2.735 2.336 ( 4.503 1.746 -1.392) 5.026 2.478 ( 0.643 -0.909 0.664) 1.296 2.514 ( -1.050 -4.124 3.391) 5.441 2.678 ( -0.981 -5.018 3.090) 5.974 2.731 ( -2.035 0.687 0.785) 2.287 2.821 ( -1.217 -0.222 5.504) 5.641 2.846 ( -2.134 6.377 -3.871) 7.759 2.918 ( 1.233 1.179 -3.191) 3.618 2.973 ( -0.896 0.882 -2.229) 2.559 3.018 ( -1.704 1.573 -2.793) 3.630 3.095 ( -1.778 -2.721 1.895) 3.763 3.157 ( 0.802 1.780 2.064) 2.841 3.334 ( 4.163 1.368 -1.922) 4.785 3.477 ( 2.025 -5.822 -3.760) 7.220 3.637 ( 0.902 3.106 -3.540) 4.795 ======================= Grid point 173 (89/116) ======================= q-point: (-0.29 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 1.535 3.156 3.358) 4.858 0.796 ( 3.586 -3.170 3.287) 5.806 1.003 ( -2.224 4.707 -2.606) 5.822 1.052 ( -2.732 -1.579 -3.207) 4.499 1.236 ( 5.442 -2.902 1.900) 6.453 1.269 ( -0.231 -2.002 1.621) 2.587 1.315 ( -6.321 -2.102 -2.312) 7.051 1.408 ( 1.849 3.227 -2.386) 4.419 1.561 ( -0.226 1.270 -0.984) 1.623 1.563 ( -0.183 0.246 4.532) 4.543 1.641 ( -3.135 0.060 0.402) 3.162 1.691 ( -0.275 0.546 -1.998) 2.089 1.769 ( -0.884 6.945 4.362) 8.249 1.863 ( -0.031 -2.962 0.632) 3.029 1.907 ( 1.103 2.597 -2.063) 3.495 1.959 ( 5.055 -2.816 2.913) 6.478 2.034 ( -3.983 -2.028 -3.192) 5.492 2.091 ( -0.084 -4.712 -0.181) 4.716 2.158 ( 0.891 0.627 0.034) 1.090 2.260 ( -0.245 1.890 -4.394) 4.790 2.366 ( 0.661 0.702 3.265) 3.404 2.397 ( 3.962 -3.659 1.357) 5.561 2.436 ( -2.740 0.885 0.535) 2.929 2.591 ( -2.403 -0.064 5.306) 5.825 2.680 ( -2.775 4.958 -4.975) 7.551 2.735 ( 0.541 0.499 1.044) 1.277 2.756 ( -0.205 -4.917 2.115) 5.357 2.832 ( -2.878 -1.105 3.264) 4.489 2.896 ( -0.572 0.585 -2.511) 2.641 2.941 ( 0.105 -0.823 -1.275) 1.521 3.004 ( -1.334 0.379 3.713) 3.964 3.124 ( -0.725 -2.443 1.810) 3.126 3.157 ( -1.090 0.396 0.457) 1.247 3.342 ( 5.126 2.587 -4.584) 7.347 3.480 ( 1.937 1.324 -1.208) 2.639 3.619 ( 2.964 -1.762 -6.518) 7.374 ======================= Grid point 174 (90/116) ======================= q-point: (-0.14 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 3.726 0.698 3.110) 4.903 0.929 ( 4.389 -6.353 -1.113) 7.802 0.939 ( 1.294 5.089 1.495) 5.460 1.023 ( 2.600 -1.335 -2.854) 4.085 1.218 ( -5.703 -0.893 -0.254) 5.778 1.250 ( -5.719 -2.006 -0.700) 6.101 1.360 ( 4.250 3.320 0.860) 5.461 1.412 ( 4.094 -5.286 -0.463) 6.702 1.524 ( -1.815 0.790 -0.066) 1.981 1.571 ( 1.207 4.260 -0.955) 4.530 1.578 ( -4.315 1.986 2.903) 5.567 1.696 ( -0.442 3.250 1.429) 3.578 1.734 ( 3.366 3.677 0.859) 5.058 1.824 ( 3.671 6.077 -3.226) 7.798 1.894 ( -9.073 -0.575 -3.569) 9.767 2.009 ( 1.984 -5.743 7.450) 9.614 2.122 ( 0.671 -3.455 -0.198) 3.525 2.145 ( 5.091 -4.792 1.777) 7.214 2.173 ( -0.044 -1.341 0.105) 1.345 2.179 ( -1.206 -0.356 -6.296) 6.420 2.340 ( -4.357 -2.163 -0.204) 4.869 2.409 ( -0.009 4.745 2.388) 5.312 2.475 ( -4.043 1.010 -1.245) 4.349 2.548 ( 2.694 2.562 -0.105) 3.719 2.596 ( -4.452 0.492 4.232) 6.162 2.727 ( -1.286 -1.266 -1.564) 2.388 2.832 ( 0.105 -2.756 1.601) 3.189 2.860 ( -0.450 0.790 0.193) 0.930 2.874 ( -0.619 -3.207 2.965) 4.411 2.945 ( -0.432 -0.898 -0.815) 1.288 3.011 ( -2.509 0.923 4.853) 5.541 3.108 ( -3.904 1.074 2.114) 4.568 3.191 ( 3.800 -0.843 0.220) 3.898 3.354 ( 7.179 1.253 -4.864) 8.761 3.504 ( 3.172 0.684 0.642) 3.308 3.582 ( 1.408 -1.617 -9.388) 9.630 ======================= Grid point 178 (91/116) ======================= q-point: ( 0.43 -0.57 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -5.395 0.000 1.277) 5.544 0.870 ( 1.081 -0.000 -8.398) 8.468 1.086 ( -5.258 0.000 1.823) 5.565 1.120 ( 6.400 -0.000 1.384) 6.548 1.128 ( -2.666 0.000 -0.087) 2.668 1.217 ( 0.597 -0.000 -2.343) 2.418 1.367 ( -1.433 0.000 4.646) 4.862 1.416 ( 2.611 -0.000 -2.412) 3.555 1.486 ( -2.281 0.000 4.126) 4.715 1.569 ( -0.090 0.000 1.347) 1.350 1.684 ( -5.608 0.000 -0.060) 5.609 1.689 ( -2.266 0.000 -1.627) 2.790 1.785 ( -0.487 0.000 1.111) 1.213 1.785 ( 2.398 -0.000 1.266) 2.712 1.898 ( 3.104 -0.000 2.995) 4.314 2.027 ( -2.087 0.000 -1.305) 2.461 2.063 ( 4.961 -0.000 4.870) 6.952 2.111 ( -3.854 0.000 -2.189) 4.433 2.135 ( -1.377 0.000 -1.189) 1.819 2.206 ( 1.635 -0.000 -1.641) 2.317 2.358 ( 1.927 -0.000 -2.397) 3.075 2.401 ( -1.419 0.000 2.558) 2.925 2.402 ( 5.542 -0.000 6.706) 8.700 2.475 ( -1.143 0.000 -2.757) 2.985 2.616 ( 0.444 -0.000 2.450) 2.490 2.743 ( -3.484 0.000 1.328) 3.729 2.815 ( -1.353 0.000 7.284) 7.409 2.921 ( 3.754 -0.000 -4.278) 5.692 2.950 ( -2.355 0.000 -4.993) 5.521 2.953 ( -2.841 0.000 -3.084) 4.193 3.052 ( -4.526 0.000 -3.841) 5.936 3.054 ( -3.437 0.000 4.800) 5.903 3.211 ( 1.488 -0.000 -2.440) 2.858 3.311 ( 6.528 -0.000 -3.118) 7.235 3.411 ( 5.290 -0.000 -0.311) 5.299 3.675 ( -1.261 0.000 -3.744) 3.950 ======================= Grid point 180 (92/116) ======================= q-point: (-0.43 0.43 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 1.352 -1.739 0.392) 2.237 0.805 ( 1.935 0.619 -5.041) 5.435 1.039 ( -3.314 1.243 1.316) 3.777 1.068 ( -3.556 -0.223 -0.172) 3.567 1.202 ( 4.673 -0.113 0.378) 4.690 1.229 ( -0.109 0.056 -0.312) 0.335 1.332 ( -6.073 1.087 0.199) 6.173 1.440 ( 4.650 0.349 -2.770) 5.424 1.549 ( 1.340 -1.039 6.914) 7.119 1.569 ( -2.276 -0.565 1.228) 2.647 1.635 ( -1.922 -0.647 0.392) 2.066 1.675 ( 0.473 -1.294 -0.666) 1.530 1.781 ( -1.567 -1.394 1.817) 2.775 1.852 ( 2.988 -0.582 2.742) 4.097 1.942 ( 2.451 4.010 1.539) 4.945 1.993 ( -0.832 -0.086 -1.344) 1.583 2.031 ( -1.664 0.181 -4.443) 4.748 2.034 ( -3.732 0.608 -2.169) 4.359 2.186 ( 2.870 3.003 2.230) 4.715 2.281 ( 2.770 -5.006 2.325) 6.176 2.318 ( -3.684 1.906 -1.803) 4.523 2.375 ( 1.030 -0.896 -1.578) 2.087 2.484 ( 2.591 3.606 5.105) 6.766 2.564 ( 2.584 -3.084 6.229) 7.415 2.671 ( 1.180 -2.476 0.987) 2.915 2.687 ( -5.568 -1.022 2.475) 6.178 2.802 ( -5.426 2.077 -0.934) 5.884 2.842 ( -4.299 2.613 -2.115) 5.457 2.895 ( -1.006 -0.957 -4.157) 4.382 2.927 ( 2.490 -0.542 -4.754) 5.394 3.004 ( 0.190 0.014 3.758) 3.762 3.069 ( -1.738 -2.254 2.643) 3.884 3.177 ( -1.191 1.138 -1.632) 2.319 3.368 ( 7.047 -0.088 -5.589) 8.995 3.484 ( 4.453 -0.221 0.307) 4.469 3.613 ( -0.645 0.485 -4.812) 4.879 ======================= Grid point 181 (93/116) ======================= q-point: (-0.29 -0.57 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 0.860 -3.618 -3.638) 5.202 0.840 ( 5.529 -3.701 -0.842) 6.707 1.023 ( -0.174 1.353 2.153) 2.549 1.033 ( 0.995 3.988 1.592) 4.408 1.193 ( -2.950 -0.945 -2.177) 3.786 1.224 ( -5.298 -0.998 1.712) 5.656 1.307 ( 2.562 -2.840 1.332) 4.050 1.457 ( 4.598 3.615 -2.751) 6.463 1.546 ( -1.982 1.205 1.755) 2.909 1.607 ( -1.716 0.987 -0.516) 2.046 1.615 ( 0.661 0.803 2.096) 2.340 1.713 ( 2.185 -0.878 0.580) 2.425 1.841 ( -1.080 -2.264 3.116) 4.000 1.856 ( -1.755 4.849 0.412) 5.173 1.925 ( -2.609 -1.331 0.554) 2.981 1.943 ( 1.230 2.300 -3.457) 4.331 2.013 ( 2.565 -1.846 1.185) 3.375 2.049 ( 3.072 -4.638 0.268) 5.569 2.205 ( -1.736 2.350 -1.187) 3.154 2.212 ( 0.185 2.505 -0.683) 2.603 2.317 ( -3.046 -0.372 -1.405) 3.374 2.430 ( 3.198 -3.025 1.082) 4.533 2.530 ( -2.045 4.426 3.261) 5.866 2.591 ( -3.165 1.689 3.273) 4.856 2.623 ( -3.237 2.639 -2.284) 4.761 2.700 ( -1.148 -1.795 -1.657) 2.699 2.758 ( -0.019 -3.931 2.763) 4.805 2.807 ( -2.189 -3.210 4.544) 5.979 2.866 ( -0.177 0.149 -0.946) 0.974 2.934 ( 2.773 -0.820 -2.447) 3.788 3.025 ( -2.183 0.799 2.180) 3.187 3.105 ( -4.985 -1.473 5.039) 7.240 3.168 ( 6.097 -1.187 -2.090) 6.554 3.381 ( 5.356 1.415 -6.110) 8.248 3.531 ( 2.983 1.469 -0.817) 3.424 3.552 ( 0.054 -1.158 -5.777) 5.892 ======================= Grid point 182 (94/116) ======================= q-point: (-0.14 -0.57 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( -2.672 -5.636 -6.320) 8.880 0.959 ( 6.076 -0.600 -0.307) 6.114 1.000 ( -4.656 -1.620 1.356) 5.113 1.070 ( 1.894 0.093 3.445) 3.933 1.158 ( 2.412 2.525 -0.557) 3.536 1.223 ( 1.704 -1.729 2.075) 3.193 1.394 ( 0.877 -4.477 0.641) 4.607 1.429 ( 0.669 3.526 -1.480) 3.882 1.542 ( -0.374 1.792 3.005) 3.519 1.579 ( -0.208 2.268 1.327) 2.636 1.628 ( 0.962 1.848 1.541) 2.591 1.714 ( -6.237 0.516 0.009) 6.258 1.744 ( -3.030 2.890 -1.086) 4.325 1.810 ( 2.436 2.412 -2.415) 4.193 1.931 ( 5.193 4.802 0.621) 7.100 2.014 ( 0.716 -6.850 -2.235) 7.241 2.084 ( 1.092 -2.510 5.006) 5.706 2.102 ( -1.143 0.356 -3.900) 4.079 2.155 ( 0.217 0.155 -0.292) 0.395 2.226 ( 0.180 -1.137 2.047) 2.348 2.268 ( 0.157 -1.997 -0.321) 2.028 2.367 ( -6.816 4.146 -5.149) 9.495 2.485 ( 0.401 1.078 1.841) 2.170 2.554 ( -5.047 -1.256 1.243) 5.348 2.638 ( 2.382 1.607 4.217) 5.103 2.709 ( 0.412 0.639 1.685) 1.849 2.801 ( -0.346 -4.646 -0.136) 4.661 2.847 ( -2.947 -0.097 3.206) 4.355 2.875 ( 0.912 -0.363 -0.287) 1.023 2.946 ( 1.119 1.318 -0.631) 1.840 3.005 ( -2.301 -2.065 1.427) 3.405 3.099 ( -1.829 -0.241 2.406) 3.032 3.232 ( 1.258 0.835 -0.621) 1.632 3.403 ( 5.836 -2.347 -4.647) 7.821 3.485 ( 0.266 -2.667 -5.302) 5.941 3.560 ( 3.472 2.999 -0.836) 4.664 ======================= Grid point 187 (95/116) ======================= q-point: (-0.43 -0.43 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 1.888 -0.000 -2.341) 3.008 0.786 ( 1.989 -0.000 -2.841) 3.468 1.041 ( -0.604 0.000 1.713) 1.816 1.078 ( 2.423 -0.000 3.510) 4.265 1.190 ( -2.553 0.000 -2.073) 3.289 1.207 ( -3.761 0.000 -0.326) 3.776 1.284 ( -2.109 0.000 1.828) 2.791 1.494 ( 6.180 -0.000 -2.515) 6.672 1.561 ( -1.587 0.000 2.623) 3.066 1.606 ( 0.953 -0.000 1.123) 1.473 1.629 ( 0.763 -0.000 0.931) 1.204 1.694 ( 1.774 -0.000 0.143) 1.780 1.811 ( 0.379 -0.000 4.831) 4.845 1.885 ( 0.028 -0.000 -4.480) 4.480 1.915 ( -3.389 0.000 -0.622) 3.446 1.972 ( 1.663 -0.000 0.334) 1.696 1.985 ( -2.357 0.000 -0.458) 2.401 2.037 ( 2.907 -0.000 1.619) 3.327 2.228 ( -4.533 0.000 -2.194) 5.035 2.266 ( 0.902 -0.000 1.577) 1.817 2.305 ( 1.180 -0.000 1.259) 1.726 2.379 ( 2.580 -0.000 -1.615) 3.044 2.586 ( -5.641 0.000 -1.670) 5.883 2.630 ( 2.657 -0.000 2.727) 3.808 2.635 ( -0.227 0.000 9.870) 9.873 2.669 ( -7.633 0.000 -8.101) 11.130 2.720 ( 2.295 -0.000 4.683) 5.216 2.769 ( -4.427 0.000 1.832) 4.791 2.878 ( 1.395 -0.000 0.972) 1.700 2.912 ( 2.893 -0.000 -4.457) 5.314 3.044 ( -1.895 0.000 -0.132) 1.899 3.070 ( -3.764 0.000 7.783) 8.645 3.159 ( 4.602 -0.000 -3.555) 5.816 3.396 ( 6.332 -0.000 -7.638) 9.922 3.535 ( -3.112 0.000 -5.287) 6.135 3.552 ( 4.479 -0.000 0.845) 4.558 ======================= Grid point 188 (96/116) ======================= q-point: (-0.29 -0.43 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( -3.284 1.444 -2.009) 4.112 0.827 ( -1.066 -7.713 1.831) 7.999 1.037 ( -0.972 2.320 -0.890) 2.668 1.106 ( -4.043 1.169 0.785) 4.281 1.174 ( 2.852 -0.124 0.531) 2.903 1.200 ( 6.311 -0.678 1.221) 6.463 1.315 ( 0.264 -2.159 2.813) 3.556 1.519 ( 2.978 3.934 -2.802) 5.674 1.569 ( -0.195 0.993 2.020) 2.259 1.608 ( 0.586 -0.481 -1.471) 1.654 1.651 ( 1.353 1.684 1.797) 2.810 1.706 ( -4.290 -0.745 0.962) 4.459 1.757 ( -3.282 0.708 -1.369) 3.625 1.857 ( 0.605 -6.409 -3.715) 7.432 1.912 ( 1.003 4.972 -0.801) 5.135 2.018 ( 3.550 1.299 7.379) 8.291 2.047 ( 1.357 -3.353 -0.762) 3.697 2.077 ( 3.178 0.664 2.545) 4.125 2.171 ( -0.361 1.336 -1.704) 2.195 2.234 ( -2.686 0.080 -2.313) 3.546 2.286 ( 0.014 2.928 -1.554) 3.315 2.436 ( -0.840 -1.976 1.215) 2.467 2.456 ( -2.773 2.792 -6.015) 7.188 2.525 ( -5.306 -2.376 -1.520) 6.009 2.675 ( -2.572 0.783 4.737) 5.447 2.686 ( 1.225 -3.290 -0.093) 3.512 2.752 ( -0.738 1.759 3.470) 3.960 2.842 ( 1.778 -1.340 7.265) 7.599 2.897 ( 1.687 2.878 1.351) 3.599 2.943 ( 1.549 -1.038 1.131) 2.181 2.996 ( -2.104 0.670 -2.867) 3.619 3.068 ( -4.845 -2.543 4.348) 6.989 3.234 ( 5.720 -0.841 -0.589) 5.812 3.369 ( 2.300 -0.067 -7.667) 8.005 3.438 ( -2.970 -1.728 -5.786) 6.730 3.617 ( 4.968 1.828 0.704) 5.340 ======================= Grid point 189 (97/116) ======================= q-point: (-0.14 -0.43 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( -4.842 -0.617 -1.092) 5.002 0.873 ( -9.973 -5.352 3.916) 11.977 1.018 ( 4.166 -3.589 -0.603) 5.532 1.064 ( -2.735 -0.728 0.581) 2.889 1.265 ( 7.523 0.810 1.578) 7.729 1.299 ( 1.901 0.576 2.424) 3.134 1.352 ( -2.889 -3.161 2.374) 4.896 1.443 ( -0.733 5.243 -2.371) 5.800 1.562 ( -1.645 1.268 1.703) 2.686 1.625 ( 3.685 -0.115 -2.057) 4.222 1.650 ( -1.458 0.789 1.550) 2.269 1.671 ( 0.811 1.651 -0.012) 1.840 1.754 ( 0.797 -0.196 1.684) 1.873 1.851 ( 1.556 6.265 -3.381) 7.287 1.918 ( 1.980 -6.447 -2.985) 7.376 1.971 ( -6.191 -0.168 -4.000) 7.372 2.110 ( 4.996 5.334 2.014) 7.580 2.121 ( -1.823 -0.078 -1.740) 2.521 2.166 ( 4.517 -0.699 2.359) 5.144 2.236 ( -0.489 0.959 2.931) 3.122 2.261 ( -2.346 1.681 -1.675) 3.337 2.334 ( 3.186 0.068 -0.627) 3.248 2.453 ( -2.175 -4.046 -2.018) 5.017 2.506 ( -2.455 -0.048 2.113) 3.239 2.681 ( -1.975 -0.350 1.562) 2.542 2.734 ( 0.216 -6.629 -0.777) 6.678 2.775 ( 1.065 2.171 3.852) 4.548 2.869 ( -2.611 3.232 1.500) 4.418 2.901 ( -0.195 3.783 2.568) 4.577 2.933 ( -0.540 -0.096 -2.987) 3.037 3.003 ( 1.790 -1.664 3.872) 4.579 3.091 ( -1.675 -1.859 2.413) 3.477 3.216 ( -3.223 2.182 -1.947) 4.351 3.327 ( -0.120 -2.508 -8.514) 8.877 3.447 ( 3.228 -7.242 -0.561) 7.948 3.656 ( 4.330 4.750 0.496) 6.446 ======================= Grid point 195 (98/116) ======================= q-point: (-0.29 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( -4.317 0.000 4.621) 6.324 0.718 ( -9.649 0.000 5.181) 10.952 0.985 ( -7.808 0.000 -2.357) 8.156 1.065 ( 4.147 -0.000 -1.793) 4.518 1.274 ( 7.863 -0.000 0.488) 7.878 1.306 ( -0.302 0.000 4.436) 4.447 1.315 ( -0.919 0.000 2.982) 3.120 1.534 ( -4.116 0.000 -2.468) 4.800 1.565 ( 1.137 -0.000 -0.319) 1.181 1.602 ( 5.291 -0.000 -3.802) 6.516 1.667 ( -0.664 0.000 2.107) 2.209 1.681 ( 0.381 -0.000 -0.214) 0.437 1.788 ( -1.259 0.000 -1.745) 2.152 1.800 ( 4.272 -0.000 1.904) 4.677 1.939 ( 1.348 -0.000 -2.813) 3.120 1.970 ( -5.229 0.000 -3.305) 6.186 2.096 ( 0.778 -0.000 -4.295) 4.365 2.157 ( 3.691 -0.000 4.380) 5.728 2.213 ( 2.423 -0.000 4.978) 5.536 2.216 ( 4.704 -0.000 1.727) 5.011 2.269 ( -0.118 0.000 -3.667) 3.669 2.389 ( -3.577 0.000 -0.825) 3.671 2.393 ( -3.729 0.000 -3.772) 5.305 2.484 ( 1.803 -0.000 0.896) 2.013 2.656 ( 0.752 -0.000 -2.776) 2.876 2.672 ( -4.917 0.000 4.996) 7.010 2.796 ( 0.060 -0.000 1.908) 1.909 2.901 ( -2.477 0.000 -1.587) 2.942 2.948 ( 1.370 -0.000 2.110) 2.516 2.977 ( 3.332 -0.000 2.820) 4.365 3.002 ( -1.143 0.000 5.903) 6.013 3.020 ( -4.615 0.000 4.377) 6.360 3.253 ( -2.691 0.000 -1.491) 3.076 3.290 ( -0.062 0.000 -8.860) 8.860 3.362 ( 3.101 -0.000 -3.977) 5.043 3.704 ( 4.398 -0.000 1.302) 4.587 ======================= Grid point 196 (99/116) ======================= q-point: (-0.14 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( -7.163 5.455 6.847) 11.311 0.746 ( -10.033 -4.469 8.121) 13.659 0.918 ( -4.379 -8.773 1.285) 9.889 1.117 ( 5.219 1.102 0.276) 5.341 1.242 ( -10.826 0.492 6.550) 12.663 1.352 ( 1.352 0.763 -1.797) 2.374 1.367 ( 2.311 -0.681 -0.392) 2.440 1.462 ( -1.613 1.996 0.605) 2.636 1.560 ( 0.448 -0.524 -3.894) 3.954 1.638 ( 3.022 -0.553 -4.302) 5.286 1.661 ( -1.627 1.036 -2.587) 3.227 1.694 ( 4.893 2.529 -1.505) 5.710 1.762 ( 3.562 -2.951 0.330) 4.638 1.872 ( 1.172 1.734 -1.941) 2.854 1.905 ( 2.721 1.555 -2.173) 3.813 1.921 ( -0.595 0.261 2.392) 2.479 2.063 ( -1.165 -0.466 -3.033) 3.282 2.194 ( -2.377 0.106 -3.834) 4.512 2.231 ( 1.526 0.517 2.536) 3.004 2.271 ( 4.735 5.160 0.996) 7.074 2.296 ( 0.980 3.533 1.400) 3.925 2.365 ( 0.451 -1.880 1.564) 2.486 2.383 ( 2.814 -5.376 0.076) 6.068 2.508 ( 0.127 0.397 1.436) 1.495 2.643 ( -5.065 -0.406 1.638) 5.339 2.679 ( 1.005 -5.018 -0.245) 5.124 2.792 ( -0.702 -0.583 -1.408) 1.678 2.838 ( -0.757 -0.238 -2.802) 2.912 2.956 ( -2.527 5.789 4.938) 8.017 2.976 ( -1.594 3.157 3.483) 4.964 3.039 ( -1.462 -1.367 1.856) 2.729 3.090 ( 2.411 -1.867 3.486) 4.632 3.172 ( -3.778 1.602 0.028) 4.104 3.223 ( -0.800 -2.160 -4.829) 5.350 3.408 ( 3.769 -5.270 -3.753) 7.487 3.746 ( 2.057 2.826 0.451) 3.524 ======================= Grid point 203 (100/116) ======================= q-point: (-0.14 -0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( -7.623 0.000 10.704) 13.141 0.698 ( -9.412 0.000 10.050) 13.769 0.855 ( -2.685 0.000 8.278) 8.703 1.200 ( -4.225 0.000 4.389) 6.092 1.201 ( 4.622 -0.000 1.331) 4.810 1.292 ( -5.075 0.000 -7.623) 9.158 1.331 ( -1.245 0.000 -2.618) 2.899 1.457 ( -3.033 0.000 3.542) 4.663 1.504 ( 0.280 -0.000 -3.650) 3.661 1.610 ( 0.042 -0.000 -0.841) 0.842 1.672 ( 5.665 -0.000 -4.836) 7.448 1.757 ( 7.139 -0.000 -5.201) 8.832 1.827 ( 2.105 -0.000 -0.424) 2.147 1.877 ( -0.074 0.000 -2.220) 2.221 1.897 ( -4.815 0.000 -0.701) 4.865 1.913 ( 1.968 -0.000 -2.364) 3.076 2.059 ( 4.253 -0.000 -0.613) 4.297 2.116 ( -1.743 0.000 -2.723) 3.233 2.278 ( 1.749 -0.000 0.546) 1.832 2.279 ( -1.981 0.000 -1.508) 2.490 2.364 ( 3.803 -0.000 1.455) 4.071 2.423 ( 3.617 -0.000 0.114) 3.619 2.429 ( 2.281 -0.000 6.135) 6.546 2.542 ( 2.375 -0.000 -0.055) 2.376 2.563 ( -8.714 0.000 3.084) 9.244 2.654 ( 0.554 -0.000 -2.871) 2.924 2.771 ( 0.520 -0.000 0.597) 0.791 2.842 ( 3.553 -0.000 -0.042) 3.553 2.957 ( -3.989 0.000 0.334) 4.003 2.996 ( -4.636 0.000 3.978) 6.109 3.039 ( -1.683 0.000 3.675) 4.042 3.131 ( -0.213 0.000 -1.087) 1.107 3.155 ( -2.575 0.000 3.579) 4.409 3.198 ( 3.252 -0.000 0.792) 3.347 3.381 ( 3.715 -0.000 -5.510) 6.645 3.766 ( 0.307 -0.000 -2.068) 2.091 ======================= Grid point 204 (101/116) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( -1.953 0.000 -0.425) 1.999 0.841 ( 1.953 -0.000 0.425) 1.999 0.998 ( 2.171 -0.000 -0.837) 2.326 0.998 ( -2.171 0.000 0.837) 2.326 1.251 ( -1.480 0.000 -3.039) 3.381 1.251 ( 1.480 -0.000 3.039) 3.381 1.435 ( -3.779 0.000 -0.054) 3.779 1.435 ( 3.779 -0.000 0.054) 3.779 1.515 ( 0.656 -0.000 -1.939) 2.047 1.515 ( -0.656 0.000 1.939) 2.047 1.571 ( 3.490 -0.000 -3.006) 4.606 1.571 ( -3.490 0.000 3.006) 4.606 1.676 ( -4.034 0.000 -0.891) 4.131 1.676 ( 4.034 -0.000 0.891) 4.131 2.021 ( -10.000 0.000 -1.192) 10.070 2.021 ( 10.000 -0.000 1.192) 10.070 2.124 ( 1.134 -0.000 -4.273) 4.421 2.124 ( -1.134 0.000 4.273) 4.421 2.293 ( 0.795 -0.000 -1.052) 1.319 2.293 ( -0.795 0.000 1.052) 1.319 2.355 ( -0.025 0.000 -5.879) 5.879 2.355 ( 0.025 -0.000 5.879) 5.879 2.508 ( -2.223 0.000 -0.697) 2.330 2.508 ( 2.223 -0.000 0.697) 2.330 2.654 ( 4.335 -0.000 -2.265) 4.891 2.654 ( -4.335 0.000 2.265) 4.891 2.875 ( -1.064 0.000 -1.081) 1.516 2.875 ( 1.064 -0.000 1.081) 1.516 2.957 ( -1.892 0.000 -2.113) 2.837 2.957 ( 1.892 -0.000 2.113) 2.837 3.097 ( -4.220 0.000 0.723) 4.282 3.097 ( 4.220 -0.000 -0.723) 4.282 3.203 ( 0.514 -0.000 -4.790) 4.817 3.203 ( -0.514 0.000 4.790) 4.817 3.510 ( -0.948 0.000 -7.756) 7.814 3.510 ( 0.948 -0.000 7.756) 7.814 ======================= Grid point 206 (102/116) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 3.459 0.992 -6.926) 7.805 0.896 ( 6.927 -3.037 -4.528) 8.816 0.947 ( -1.167 5.293 0.028) 5.420 1.048 ( 1.962 -1.675 4.508) 5.194 1.197 ( -2.999 -1.882 -1.881) 4.010 1.268 ( -2.131 0.499 0.650) 2.284 1.364 ( -2.446 1.578 0.432) 2.943 1.455 ( -2.232 -2.861 1.405) 3.891 1.513 ( 4.720 2.148 -1.096) 5.300 1.565 ( -3.067 -0.398 2.384) 3.905 1.601 ( 3.947 0.065 2.801) 4.841 1.651 ( 0.392 -2.859 2.503) 3.820 1.657 ( 3.312 -2.666 1.475) 4.500 1.762 ( 5.180 0.113 2.404) 5.712 1.867 ( -8.521 0.299 -1.004) 8.585 2.046 ( 0.547 0.366 -7.906) 7.934 2.111 ( -4.383 -0.103 0.188) 4.388 2.129 ( -0.591 -1.181 1.499) 1.997 2.268 ( 0.868 3.962 -0.778) 4.130 2.304 ( 4.362 3.593 2.526) 6.191 2.320 ( -1.471 -0.895 -2.493) 3.030 2.428 ( -3.563 3.279 1.858) 5.187 2.451 ( 0.244 -0.163 4.216) 4.226 2.549 ( 0.925 -2.927 1.654) 3.487 2.617 ( -4.330 -1.996 0.139) 4.769 2.664 ( 1.978 -1.045 -4.569) 5.087 2.839 ( -1.928 0.505 -0.788) 2.143 2.888 ( -1.480 -0.045 1.317) 1.982 2.924 ( 1.045 1.077 -1.848) 2.381 2.992 ( 1.116 2.603 1.671) 3.288 3.067 ( -0.828 0.397 -0.130) 0.928 3.139 ( -2.747 0.614 2.440) 3.726 3.194 ( 8.011 -3.939 -5.717) 10.600 3.231 ( -0.461 0.269 1.781) 1.859 3.422 ( -0.836 -0.656 -6.830) 6.912 3.598 ( 1.560 1.371 6.621) 6.939 ======================= Grid point 207 (103/116) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 0.816 5.397 -8.676) 10.250 0.887 ( 4.667 0.325 -6.958) 8.384 1.025 ( 3.591 -5.034 2.988) 6.868 1.148 ( 1.808 0.501 5.215) 5.542 1.185 ( 0.283 1.266 0.761) 1.504 1.233 ( 0.266 -2.000 0.263) 2.035 1.349 ( 1.280 -0.598 -2.078) 2.512 1.486 ( 0.237 -2.785 1.114) 3.009 1.523 ( 0.722 2.993 -0.820) 3.186 1.574 ( 0.489 -2.602 0.613) 2.718 1.635 ( -4.595 -2.368 3.093) 6.025 1.680 ( -4.028 -1.012 0.740) 4.218 1.731 ( 1.107 0.326 5.386) 5.508 1.802 ( 2.462 3.574 -0.549) 4.374 1.877 ( 5.876 -1.759 1.994) 6.450 1.968 ( -3.088 -1.144 -4.595) 5.653 2.044 ( -2.797 0.461 -0.875) 2.967 2.128 ( -0.191 -0.815 0.026) 0.838 2.240 ( -1.900 0.919 -0.213) 2.122 2.247 ( -3.679 2.598 -0.283) 4.513 2.323 ( -3.337 3.757 0.958) 5.116 2.376 ( 4.393 3.793 2.244) 6.223 2.498 ( -1.074 -0.572 0.787) 1.450 2.562 ( -1.926 0.420 -2.095) 2.877 2.619 ( -0.874 -5.097 1.267) 5.324 2.688 ( 3.208 -3.234 -0.339) 4.568 2.813 ( -1.264 -1.670 -0.304) 2.117 2.858 ( -4.219 -1.486 0.165) 4.476 2.920 ( 2.650 3.791 -0.580) 4.662 2.973 ( 0.429 5.269 0.855) 5.355 3.045 ( 1.829 1.334 -2.954) 3.722 3.124 ( -1.559 0.076 1.650) 2.271 3.215 ( -1.751 0.200 -0.938) 1.997 3.271 ( 4.053 -0.996 -6.612) 7.819 3.411 ( 1.055 -7.205 0.713) 7.316 3.648 ( 1.507 4.797 4.333) 6.638 ======================= Grid point 208 (104/116) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 0.020 2.961 -3.723) 4.757 0.900 ( 3.767 -0.911 -3.132) 4.983 1.070 ( -3.509 -0.117 1.275) 3.735 1.157 ( -0.044 -0.651 -0.218) 0.688 1.256 ( 5.950 -1.060 2.585) 6.573 1.314 ( 1.090 -0.201 1.815) 2.127 1.379 ( 4.798 -2.543 -1.896) 5.751 1.454 ( -4.643 2.548 2.469) 5.843 1.545 ( 1.229 -2.466 -1.621) 3.197 1.584 ( -0.160 -0.265 -2.018) 2.042 1.606 ( -2.791 0.181 1.855) 3.356 1.686 ( 0.157 -2.678 0.378) 2.709 1.718 ( -0.831 4.602 0.569) 4.711 1.802 ( -1.069 0.929 0.442) 1.484 1.896 ( -2.461 -2.593 1.232) 3.781 1.974 ( -0.978 1.577 -2.964) 3.497 2.036 ( 6.538 -1.869 0.781) 6.845 2.120 ( -2.799 1.058 1.137) 3.201 2.182 ( -1.304 0.996 0.307) 1.669 2.240 ( -0.262 1.448 0.204) 1.485 2.273 ( -1.143 0.195 1.016) 1.541 2.403 ( 0.596 1.189 1.123) 1.741 2.476 ( -2.021 -1.700 -1.441) 3.008 2.523 ( 1.184 2.299 -1.089) 2.806 2.644 ( -1.373 -2.319 0.035) 2.695 2.772 ( 3.337 -2.496 0.959) 4.276 2.810 ( -2.363 -2.490 -0.512) 3.471 2.848 ( -2.204 -1.729 0.091) 2.802 2.889 ( 0.842 3.416 1.167) 3.707 2.939 ( 2.275 4.655 -1.746) 5.467 3.052 ( 1.442 -0.326 0.447) 1.545 3.116 ( -1.245 0.264 0.388) 1.330 3.173 ( -1.642 -0.034 -1.218) 2.045 3.239 ( 0.823 0.352 -3.316) 3.435 3.530 ( 1.085 -8.512 0.812) 8.619 3.632 ( 0.623 7.155 1.642) 7.367 ======================= Grid point 213 (105/116) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 5.675 -0.000 -8.459) 10.187 0.878 ( 6.216 -0.000 -9.267) 11.158 0.975 ( -0.740 0.000 -2.436) 2.546 1.120 ( 2.782 -0.000 7.249) 7.765 1.180 ( 2.233 -0.000 2.854) 3.624 1.229 ( -3.707 0.000 -0.821) 3.797 1.362 ( 2.676 -0.000 -1.998) 3.340 1.455 ( -1.003 0.000 3.070) 3.230 1.537 ( -3.978 0.000 4.896) 6.308 1.538 ( 2.988 -0.000 -4.731) 5.596 1.621 ( -2.958 0.000 1.300) 3.231 1.679 ( -4.326 0.000 3.108) 5.327 1.727 ( 2.832 -0.000 7.217) 7.753 1.850 ( 3.433 -0.000 0.989) 3.573 1.866 ( 6.983 -0.000 2.070) 7.284 1.954 ( -3.790 0.000 -6.015) 7.109 2.046 ( -5.702 0.000 0.717) 5.747 2.091 ( -0.933 0.000 -0.165) 0.948 2.277 ( 0.627 -0.000 -1.022) 1.199 2.278 ( -2.833 0.000 -0.155) 2.838 2.382 ( -5.018 0.000 -0.420) 5.036 2.409 ( 1.400 -0.000 1.742) 2.235 2.512 ( -1.884 0.000 -0.601) 1.977 2.526 ( -2.233 0.000 0.929) 2.418 2.576 ( 0.207 -0.000 4.381) 4.386 2.641 ( 5.626 -0.000 -4.875) 7.444 2.796 ( -2.681 0.000 -1.110) 2.902 2.843 ( -4.886 0.000 0.143) 4.888 2.957 ( 3.189 -0.000 0.042) 3.190 3.033 ( 1.769 -0.000 -0.535) 1.848 3.099 ( 0.539 -0.000 2.698) 2.751 3.120 ( -0.458 0.000 -1.479) 1.548 3.217 ( 5.308 -0.000 -2.814) 6.007 3.223 ( -1.008 0.000 -1.500) 1.808 3.340 ( -1.297 0.000 -4.732) 4.906 3.696 ( 2.268 -0.000 4.878) 5.379 ======================= Grid point 214 (106/116) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 4.626 9.111 -8.116) 13.050 0.890 ( 7.178 -0.234 -6.522) 9.701 0.983 ( 1.752 -9.001 -3.978) 9.996 1.119 ( -7.386 -0.498 0.372) 7.412 1.258 ( 3.283 1.009 3.981) 5.258 1.292 ( 3.031 -2.055 6.690) 7.627 1.388 ( 7.053 2.611 -3.828) 8.439 1.437 ( -7.587 -2.281 3.825) 8.797 1.517 ( 0.527 -0.054 -3.747) 3.784 1.558 ( -3.353 -2.339 4.921) 6.398 1.632 ( 4.312 1.033 0.721) 4.492 1.664 ( -0.991 0.426 1.856) 2.147 1.790 ( -3.090 -0.333 -0.159) 3.112 1.836 ( -2.934 3.426 2.144) 4.994 1.861 ( -1.961 0.450 -0.417) 2.055 1.972 ( 3.979 -0.248 -1.861) 4.399 2.009 ( -0.787 -2.830 2.384) 3.783 2.119 ( 0.740 -0.197 3.020) 3.116 2.246 ( -0.339 2.545 0.955) 2.739 2.267 ( -1.086 3.267 0.641) 3.502 2.306 ( -2.912 1.714 -0.546) 3.422 2.391 ( -3.077 -2.051 -0.578) 3.743 2.439 ( -2.731 -0.578 -3.984) 4.865 2.516 ( -2.710 -3.090 0.290) 4.120 2.631 ( 1.712 0.010 2.212) 2.798 2.716 ( 5.870 -0.956 -2.324) 6.385 2.772 ( 0.046 -1.845 -0.058) 1.846 2.796 ( -2.882 -1.170 1.334) 3.385 2.999 ( 4.113 3.475 -0.013) 5.385 3.043 ( 1.077 2.536 0.841) 2.881 3.058 ( 0.819 3.995 -3.426) 5.327 3.117 ( -2.180 -0.269 1.339) 2.573 3.175 ( -1.697 0.936 -2.006) 2.790 3.249 ( 3.653 0.007 -5.882) 6.924 3.345 ( -0.840 -8.741 1.592) 8.924 3.737 ( 0.373 2.938 1.743) 3.436 ======================= Grid point 215 (107/116) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 3.957 6.614 -4.022) 8.694 0.927 ( 2.825 1.700 -0.695) 3.370 1.048 ( -2.377 -3.947 -2.693) 5.337 1.068 ( 2.256 -6.456 -0.954) 6.905 1.280 ( -5.300 0.096 0.015) 5.301 1.334 ( -1.575 0.092 0.696) 1.724 1.401 ( -2.188 -0.170 -1.312) 2.557 1.422 ( 2.329 2.437 -0.753) 3.454 1.509 ( -1.543 -3.295 3.973) 5.388 1.588 ( -1.320 -1.517 2.390) 3.124 1.651 ( 3.647 3.128 0.269) 4.812 1.694 ( 2.118 0.836 -1.524) 2.740 1.765 ( -1.497 -0.749 0.406) 1.722 1.782 ( 0.061 5.222 2.638) 5.851 1.870 ( -1.014 -4.398 2.811) 5.317 1.966 ( 2.644 0.898 -2.758) 3.925 2.081 ( 0.971 -3.114 1.828) 3.739 2.116 ( -4.932 5.097 0.963) 7.157 2.208 ( 1.219 2.587 1.849) 3.406 2.225 ( -1.329 0.304 -2.333) 2.703 2.273 ( 0.091 0.989 0.088) 0.997 2.361 ( -3.798 -2.975 -2.384) 5.381 2.428 ( 1.042 -2.996 0.386) 3.195 2.523 ( 0.475 -1.134 0.201) 1.246 2.677 ( 1.388 -1.904 1.218) 2.652 2.746 ( 0.559 -1.791 -0.024) 1.876 2.804 ( 1.611 -0.458 -1.851) 2.496 2.825 ( 0.621 -1.250 4.031) 4.266 2.945 ( 0.493 6.607 -2.824) 7.202 2.977 ( 0.170 4.955 -3.877) 6.294 3.058 ( -0.875 0.245 -1.721) 1.947 3.107 ( -0.085 -0.539 0.840) 1.002 3.163 ( -0.407 -0.820 3.594) 3.709 3.248 ( 2.869 0.906 -1.085) 3.198 3.444 ( -0.257 -10.314 -0.387) 10.325 3.683 ( -2.259 5.496 -1.461) 6.119 ======================= Grid point 216 (108/116) ======================= q-point: (-0.43 0.14 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 3.588 -0.085 2.565) 4.411 0.900 ( -5.687 1.619 4.793) 7.612 1.075 ( 2.840 -4.432 -5.583) 7.674 1.124 ( 0.669 -0.314 -0.981) 1.228 1.165 ( -5.794 3.315 -1.640) 6.873 1.248 ( -3.652 -1.582 -0.932) 4.088 1.391 ( -0.608 3.151 0.514) 3.250 1.435 ( 0.382 -4.447 -1.229) 4.629 1.554 ( -1.301 1.082 1.119) 2.029 1.588 ( -1.146 0.154 2.269) 2.546 1.676 ( 0.482 -0.899 -2.813) 2.992 1.705 ( 5.988 1.717 0.335) 6.238 1.743 ( -0.447 2.857 3.111) 4.247 1.775 ( 0.857 2.069 -2.705) 3.512 1.927 ( -0.524 -2.358 1.719) 2.965 1.970 ( -5.042 3.136 -0.200) 5.941 2.032 ( 3.627 0.474 2.763) 4.584 2.108 ( -2.346 -1.181 0.219) 2.636 2.206 ( 3.541 -2.403 -1.074) 4.412 2.252 ( -0.006 -0.395 -0.728) 0.828 2.281 ( 3.327 0.922 1.840) 3.912 2.300 ( -3.487 -2.460 -3.176) 5.320 2.491 ( 0.875 -2.363 1.257) 2.816 2.555 ( 2.730 -0.494 1.117) 2.990 2.701 ( 1.511 3.032 -1.954) 3.911 2.746 ( -2.244 2.639 -0.507) 3.501 2.798 ( -1.095 -5.518 -0.585) 5.656 2.869 ( 0.235 1.712 -1.715) 2.434 2.895 ( 0.201 1.218 1.561) 1.990 2.918 ( 1.777 0.970 -0.179) 2.032 3.023 ( -1.298 -1.181 -0.656) 1.873 3.120 ( 0.219 -0.462 -0.002) 0.511 3.211 ( 0.107 -0.302 3.088) 3.105 3.282 ( 0.575 0.713 3.784) 3.893 3.505 ( -2.406 -6.292 -4.113) 7.893 3.569 ( -0.829 4.898 -1.683) 5.245 ======================= Grid point 217 (109/116) ======================= q-point: (-0.29 0.14 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 1.704 -3.402 6.659) 7.670 0.871 ( -3.974 -1.670 2.779) 5.129 0.977 ( -5.160 4.676 -0.684) 6.998 1.055 ( -2.596 0.134 -5.625) 6.196 1.191 ( 5.385 -2.670 0.733) 6.055 1.276 ( 3.737 0.427 -0.027) 3.762 1.354 ( -1.774 1.090 0.267) 2.099 1.430 ( -5.373 -4.934 -2.163) 7.609 1.525 ( 1.127 3.190 0.475) 3.417 1.573 ( -1.064 1.794 -1.565) 2.608 1.653 ( 1.512 1.471 -3.314) 3.928 1.709 ( -3.720 1.405 0.902) 4.077 1.726 ( 0.792 4.996 0.038) 5.058 1.790 ( -0.687 4.561 0.500) 4.639 1.859 ( 5.398 0.184 -0.610) 5.436 2.029 ( -0.884 -3.036 6.719) 7.426 2.084 ( 1.382 -3.437 1.510) 4.000 2.136 ( 1.472 -1.047 -0.856) 1.999 2.174 ( -4.049 -3.890 -3.114) 6.420 2.218 ( -2.791 -1.994 -3.314) 4.770 2.341 ( 3.466 -1.150 0.333) 3.666 2.378 ( 6.530 0.847 4.674) 8.075 2.473 ( -2.522 0.914 -2.492) 3.661 2.608 ( -1.904 2.934 -3.720) 5.106 2.640 ( 2.853 0.092 1.499) 3.225 2.697 ( 0.007 2.147 -0.678) 2.251 2.818 ( -0.744 -1.775 1.404) 2.383 2.873 ( 0.239 -2.365 -0.613) 2.455 2.906 ( -0.599 -0.297 1.797) 1.918 2.933 ( 1.103 -1.975 -2.182) 3.143 3.056 ( 1.221 -1.413 2.946) 3.488 3.125 ( 0.778 -0.388 -0.542) 1.025 3.225 ( 0.032 -0.199 -0.816) 0.841 3.271 ( -6.276 2.670 2.261) 7.185 3.451 ( 0.073 1.914 2.501) 3.150 3.555 ( 0.585 -2.080 -4.631) 5.111 ======================= Grid point 218 (110/116) ======================= q-point: (-0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 1.503 0.337 -5.799) 6.000 0.853 ( -1.503 0.337 5.799) 6.000 0.971 ( -0.591 -1.453 -6.700) 6.882 0.971 ( 0.591 -1.453 6.700) 6.882 1.275 ( -1.759 2.045 -1.238) 2.968 1.275 ( 1.759 2.045 1.238) 2.968 1.386 ( -4.637 -5.013 -0.574) 6.853 1.386 ( 4.637 -5.013 0.574) 6.853 1.519 ( -1.687 2.315 -1.576) 3.269 1.519 ( 1.687 2.315 1.576) 3.269 1.642 ( 3.335 3.992 -2.666) 5.845 1.642 ( -3.335 3.992 2.666) 5.845 1.697 ( -1.205 3.266 -1.727) 3.886 1.697 ( 1.205 3.266 1.727) 3.886 2.009 ( -9.330 -1.430 -2.302) 9.715 2.009 ( 9.330 -1.430 2.302) 9.715 2.131 ( -0.162 0.278 -4.954) 4.965 2.131 ( 0.162 0.278 4.954) 4.965 2.207 ( 0.787 -6.445 -1.378) 6.638 2.207 ( -0.787 -6.445 1.378) 6.638 2.390 ( -1.126 1.713 -3.510) 4.065 2.390 ( 1.126 1.713 3.510) 4.065 2.495 ( -4.508 0.236 -3.065) 5.456 2.495 ( 4.508 0.236 3.065) 5.456 2.677 ( 3.458 1.398 -3.747) 5.287 2.677 ( -3.458 1.398 3.747) 5.287 2.862 ( -1.331 -1.218 -1.990) 2.686 2.862 ( 1.331 -1.218 1.990) 2.686 2.937 ( -0.000 -1.850 -2.798) 3.354 2.937 ( 0.000 -1.850 2.798) 3.354 3.112 ( 0.785 0.480 -4.873) 4.959 3.112 ( -0.785 0.480 4.873) 4.959 3.206 ( 3.235 0.861 -5.476) 6.418 3.206 ( -3.235 0.861 5.476) 6.418 3.506 ( -0.483 -0.251 -6.721) 6.742 3.506 ( 0.483 -0.251 6.721) 6.743 ======================= Grid point 222 (111/116) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 7.101 -0.000 -7.061) 10.014 0.844 ( 1.781 -0.000 -8.700) 8.880 0.966 ( 8.481 -0.000 -0.966) 8.536 1.028 ( -6.289 0.000 2.161) 6.650 1.278 ( -7.376 0.000 0.117) 7.377 1.322 ( -1.071 0.000 1.998) 2.267 1.430 ( 1.995 -0.000 -7.045) 7.322 1.432 ( -4.549 0.000 11.662) 12.518 1.513 ( 3.320 -0.000 -0.701) 3.393 1.533 ( -2.958 0.000 3.052) 4.250 1.692 ( 2.145 -0.000 0.208) 2.155 1.705 ( -0.434 0.000 -1.956) 2.003 1.740 ( 5.421 -0.000 2.880) 6.138 1.817 ( -4.398 0.000 0.238) 4.405 1.883 ( -1.135 0.000 2.675) 2.906 1.950 ( 0.001 -0.000 1.008) 1.008 2.030 ( 1.402 -0.000 0.384) 1.453 2.190 ( 0.335 -0.000 2.171) 2.197 2.223 ( -2.612 0.000 -1.803) 3.174 2.264 ( -5.537 0.000 -1.974) 5.878 2.288 ( -0.462 0.000 3.703) 3.732 2.325 ( 0.200 -0.000 -2.111) 2.120 2.388 ( 1.210 -0.000 -1.030) 1.589 2.496 ( -0.048 0.000 0.644) 0.645 2.620 ( -1.377 0.000 0.173) 1.388 2.767 ( 4.427 -0.000 -2.975) 5.334 2.776 ( -0.011 0.000 2.491) 2.491 2.820 ( 2.698 -0.000 2.932) 3.985 3.026 ( -1.313 0.000 -4.301) 4.497 3.049 ( -3.429 0.000 -2.855) 4.462 3.084 ( 1.752 -0.000 -1.487) 2.297 3.098 ( 5.351 -0.000 -2.233) 5.798 3.160 ( -1.930 0.000 2.336) 3.030 3.255 ( 1.467 -0.000 -1.405) 2.032 3.291 ( -0.047 0.000 2.194) 2.194 3.739 ( -2.293 0.000 -1.511) 2.746 ======================= Grid point 223 (112/116) ======================= q-point: ( 0.43 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 2.886 6.151 -4.136) 7.955 0.878 ( -5.409 -6.280 -2.346) 8.614 1.015 ( 6.781 1.934 0.111) 7.052 1.108 ( 6.304 -2.981 0.666) 7.005 1.177 ( -6.338 -0.834 -0.383) 6.404 1.246 ( -7.511 0.951 -3.179) 8.211 1.378 ( 0.061 -0.802 -2.771) 2.885 1.457 ( -3.391 2.239 4.047) 5.735 1.532 ( -0.221 0.033 4.957) 4.962 1.581 ( 0.465 -2.000 1.498) 2.541 1.688 ( -1.260 1.355 -2.077) 2.782 1.728 ( 3.596 0.233 -1.229) 3.807 1.757 ( 0.262 0.745 -0.092) 0.795 1.815 ( -1.330 -3.445 1.439) 3.964 1.880 ( 0.519 3.071 2.068) 3.739 2.016 ( 3.265 -0.137 0.803) 3.365 2.072 ( -0.106 -2.591 4.076) 4.831 2.111 ( -3.479 6.528 -0.380) 7.407 2.150 ( -2.883 -1.264 -2.580) 4.070 2.231 ( -1.766 -4.154 -1.391) 4.723 2.284 ( 2.366 1.808 -2.695) 4.016 2.356 ( 2.667 5.622 4.619) 7.749 2.449 ( 2.928 -2.136 1.644) 3.980 2.496 ( -0.990 -4.483 -0.084) 4.592 2.650 ( 0.074 -4.104 2.279) 4.694 2.777 ( 2.479 1.567 -1.864) 3.475 2.795 ( 1.172 0.396 -2.580) 2.862 2.894 ( 1.311 0.096 5.428) 5.585 2.922 ( -3.383 3.154 -4.139) 6.206 2.973 ( -2.680 -0.312 -4.357) 5.125 3.023 ( 0.130 4.160 -5.037) 6.534 3.108 ( 0.480 -0.647 0.426) 0.911 3.211 ( -1.023 0.543 5.557) 5.677 3.271 ( 0.575 -3.608 -1.081) 3.810 3.366 ( 3.250 -3.938 1.284) 5.264 3.659 ( -3.061 2.662 -3.190) 5.161 ======================= Grid point 224 (113/116) ======================= q-point: (-0.43 0.29 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 2.834 -0.910 0.887) 3.105 0.830 ( -6.089 -3.406 0.881) 7.032 1.064 ( -1.735 4.334 -2.221) 5.170 1.073 ( -1.752 1.043 -2.630) 3.328 1.152 ( 2.141 -0.812 1.582) 2.783 1.235 ( 3.430 -3.427 0.765) 4.909 1.365 ( 0.563 -1.373 -3.910) 4.182 1.406 ( -5.182 2.860 1.927) 6.225 1.570 ( 0.632 1.104 0.728) 1.466 1.594 ( -0.465 0.152 0.809) 0.945 1.650 ( 0.464 -0.478 -1.091) 1.278 1.706 ( -3.157 -0.245 -0.018) 3.167 1.815 ( 4.954 -0.788 1.533) 5.245 1.863 ( 1.989 6.364 0.901) 6.728 1.883 ( -0.334 -6.359 3.214) 7.132 1.963 ( -2.945 5.890 -1.506) 6.755 2.058 ( -1.976 -4.137 -0.647) 4.630 2.062 ( -3.557 -0.523 -2.073) 4.150 2.153 ( 1.082 0.945 0.786) 1.638 2.251 ( 0.417 3.221 -2.646) 4.189 2.301 ( 5.273 -2.269 0.421) 5.756 2.406 ( 0.650 0.068 6.243) 6.277 2.464 ( 0.551 0.171 0.556) 0.801 2.604 ( 4.127 -3.215 3.576) 6.336 2.699 ( -2.221 -2.389 -2.377) 4.036 2.714 ( 0.473 5.547 -5.241) 7.646 2.779 ( 1.130 0.041 0.906) 1.449 2.841 ( -1.696 -0.585 -1.064) 2.086 2.902 ( -0.934 -0.628 -3.820) 3.982 2.913 ( -2.966 -0.788 -0.208) 3.076 3.020 ( 2.760 -1.444 2.225) 3.828 3.120 ( -1.269 -0.347 1.289) 1.842 3.223 ( -0.173 -0.132 0.112) 0.245 3.282 ( -2.973 -1.558 -0.295) 3.369 3.451 ( 2.713 -1.021 2.232) 3.658 3.569 ( -1.009 2.539 -3.119) 4.147 ======================= Grid point 225 (114/116) ======================= q-point: (-0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( -1.734 -3.877 -1.327) 4.449 0.811 ( 1.734 -3.877 1.327) 4.449 0.999 ( -0.693 3.652 -1.878) 4.164 0.999 ( 0.693 3.652 1.878) 4.164 1.269 ( -6.104 -4.151 -1.902) 7.623 1.269 ( 6.104 -4.151 1.902) 7.623 1.337 ( 2.940 2.027 -3.878) 5.272 1.337 ( -2.940 2.027 3.878) 5.272 1.567 ( 0.391 2.128 -1.494) 2.629 1.567 ( -0.391 2.128 1.494) 2.629 1.672 ( 3.432 0.002 -1.656) 3.811 1.672 ( -3.432 0.002 1.656) 3.811 1.825 ( 0.238 7.787 -2.695) 8.244 1.825 ( -0.238 7.787 2.695) 8.244 1.951 ( -5.388 -4.812 -4.307) 8.410 1.951 ( 5.388 -4.812 4.307) 8.410 2.053 ( -1.234 -4.968 -4.698) 6.948 2.053 ( 1.234 -4.968 4.698) 6.948 2.181 ( -1.734 2.223 -2.827) 3.993 2.181 ( 1.734 2.223 2.827) 3.993 2.391 ( -4.976 -1.433 -0.559) 5.209 2.391 ( 4.976 -1.433 0.559) 5.209 2.546 ( -3.620 4.070 -7.505) 9.273 2.546 ( 3.620 4.070 7.505) 9.273 2.687 ( 1.234 -0.303 -4.065) 4.259 2.687 ( -1.234 -0.303 4.065) 4.259 2.831 ( -0.217 -1.966 -3.903) 4.375 2.831 ( 0.217 -1.966 3.903) 4.375 2.894 ( 1.400 -2.327 -3.180) 4.182 2.894 ( -1.400 -2.327 3.180) 4.182 3.099 ( 0.369 -1.334 -3.217) 3.502 3.099 ( -0.369 -1.334 3.217) 3.502 3.232 ( 5.118 0.988 -5.985) 7.936 3.232 ( -5.118 0.988 5.985) 7.936 3.508 ( -0.691 0.667 -4.224) 4.331 3.508 ( 0.691 0.667 4.224) 4.331 ======================= Grid point 231 (115/116) ======================= q-point: ( 0.43 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 0.573 -0.000 -3.297) 3.346 0.760 ( -3.873 0.000 0.322) 3.887 1.083 ( -0.312 0.000 -2.223) 2.244 1.123 ( -5.773 0.000 -1.189) 5.894 1.145 ( 3.576 -0.000 2.511) 4.370 1.192 ( 4.701 -0.000 0.263) 4.708 1.351 ( 2.972 -0.000 -4.105) 5.068 1.440 ( -6.174 0.000 3.035) 6.880 1.578 ( 0.600 -0.000 2.630) 2.697 1.593 ( -0.181 0.000 1.230) 1.243 1.657 ( -0.993 0.000 -1.596) 1.880 1.689 ( -4.314 0.000 0.442) 4.337 1.797 ( 0.009 -0.000 2.064) 2.064 1.815 ( 4.161 -0.000 1.712) 4.499 1.943 ( 2.763 -0.000 1.302) 3.054 1.997 ( -2.212 0.000 -1.429) 2.633 2.038 ( -3.841 0.000 -6.009) 7.131 2.064 ( -2.687 0.000 -1.404) 3.032 2.193 ( 2.595 -0.000 1.015) 2.787 2.230 ( 3.833 -0.000 5.931) 7.062 2.317 ( 2.115 -0.000 -0.934) 2.312 2.386 ( -5.089 0.000 -2.621) 5.725 2.516 ( 5.104 -0.000 6.456) 8.230 2.525 ( 4.577 -0.000 4.879) 6.690 2.652 ( -0.038 0.000 0.624) 0.625 2.788 ( -2.125 0.000 2.523) 3.298 2.793 ( 5.423 -0.000 -7.003) 8.858 2.853 ( -4.315 0.000 -7.351) 8.524 2.865 ( -2.547 0.000 -2.646) 3.673 2.910 ( -4.751 0.000 -1.322) 4.932 3.011 ( 1.881 -0.000 2.178) 2.878 3.115 ( -2.456 0.000 1.922) 3.118 3.217 ( 5.078 -0.000 -6.743) 8.442 3.254 ( -4.486 0.000 6.027) 7.514 3.444 ( 4.096 -0.000 3.770) 5.567 3.598 ( -2.214 0.000 -3.725) 4.333 ======================= Grid point 232 (116/116) ======================= q-point: (-0.43 -0.57 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.10e-05 6.10e-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 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -0.571 -2.036 -1.014) 2.345 0.746 ( 0.571 -2.036 1.014) 2.345 1.060 ( -0.120 1.717 -0.800) 1.898 1.060 ( 0.120 1.717 0.800) 1.898 1.215 ( -2.782 -0.906 -0.995) 3.090 1.215 ( 2.782 -0.906 0.995) 3.090 1.374 ( 6.147 1.180 -3.455) 7.150 1.374 ( -6.147 1.180 3.455) 7.150 1.594 ( 0.891 0.459 -1.207) 1.569 1.594 ( -0.891 0.459 1.207) 1.569 1.656 ( 0.818 -1.053 -1.327) 1.881 1.656 ( -0.818 -1.053 1.327) 1.881 1.860 ( 0.043 -2.512 -4.503) 5.157 1.860 ( -0.043 -2.512 4.503) 5.157 1.940 ( -1.731 2.163 0.403) 2.799 1.940 ( 1.731 2.163 -0.403) 2.799 2.011 ( -1.130 0.305 -1.173) 1.657 2.011 ( 1.130 0.305 1.173) 1.657 2.241 ( -2.597 3.452 -3.550) 5.591 2.241 ( 2.597 3.452 3.550) 5.591 2.343 ( -1.673 -3.169 -1.514) 3.890 2.343 ( 1.673 -3.169 1.514) 3.890 2.610 ( -3.539 1.851 -5.616) 6.891 2.610 ( 3.539 1.851 5.616) 6.891 2.685 ( -3.455 0.168 -7.086) 7.885 2.685 ( 3.455 0.168 7.086) 7.885 2.798 ( 4.250 -0.739 -6.098) 7.469 2.798 ( -4.250 -0.739 6.098) 7.469 2.852 ( 2.387 -1.790 -1.959) 3.569 2.852 ( -2.387 -1.790 1.959) 3.569 3.077 ( -3.016 -0.664 -1.465) 3.418 3.077 ( 3.016 -0.664 1.465) 3.418 3.237 ( 6.904 -0.160 -6.977) 9.817 3.237 ( -6.904 -0.160 6.977) 9.817 3.526 ( -2.321 0.709 -3.867) 4.566 3.526 ( 2.321 0.709 3.867) 4.566 =================== 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 3/14112 10.0 116.233 104.915 95.575 -0.000 5.904 0.000 3/14112 20.0 16.646 14.166 12.390 -0.000 1.394 0.000 3/14112 30.0 6.759 5.635 4.916 -0.000 0.631 0.000 3/14112 40.0 4.071 3.357 2.950 -0.000 0.393 0.000 3/14112 50.0 2.919 2.392 2.118 -0.000 0.283 0.000 3/14112 60.0 2.288 1.869 1.665 -0.000 0.221 0.000 3/14112 70.0 1.890 1.540 1.379 -0.000 0.182 0.000 3/14112 80.0 1.615 1.314 1.180 -0.000 0.155 0.000 3/14112 90.0 1.412 1.148 1.034 -0.000 0.135 0.000 3/14112 100.0 1.256 1.021 0.921 -0.000 0.119 0.000 3/14112 110.0 1.132 0.919 0.831 -0.000 0.107 0.000 3/14112 120.0 1.031 0.837 0.757 -0.000 0.097 0.000 3/14112 130.0 0.947 0.769 0.696 -0.000 0.089 0.000 3/14112 140.0 0.876 0.711 0.644 -0.000 0.082 0.000 3/14112 150.0 0.815 0.661 0.600 -0.000 0.076 0.000 3/14112 160.0 0.762 0.618 0.561 -0.000 0.071 0.000 3/14112 170.0 0.716 0.580 0.527 -0.000 0.067 0.000 3/14112 180.0 0.675 0.547 0.497 -0.000 0.063 0.000 3/14112 190.0 0.638 0.517 0.470 -0.000 0.060 0.000 3/14112 200.0 0.605 0.491 0.446 -0.000 0.056 0.000 3/14112 210.0 0.576 0.467 0.425 -0.000 0.054 0.000 3/14112 220.0 0.549 0.445 0.405 -0.000 0.051 0.000 3/14112 230.0 0.525 0.426 0.387 -0.000 0.049 0.000 3/14112 240.0 0.503 0.408 0.371 -0.000 0.047 0.000 3/14112 250.0 0.482 0.391 0.356 -0.000 0.045 0.000 3/14112 260.0 0.463 0.376 0.342 -0.000 0.043 0.000 3/14112 270.0 0.446 0.362 0.329 -0.000 0.041 0.000 3/14112 280.0 0.430 0.348 0.317 -0.000 0.040 0.000 3/14112 290.0 0.415 0.336 0.306 -0.000 0.039 0.000 3/14112 300.0 0.401 0.325 0.296 -0.000 0.037 0.000 3/14112 310.0 0.388 0.314 0.286 -0.000 0.036 0.000 3/14112 320.0 0.376 0.304 0.277 -0.000 0.035 0.000 3/14112 330.0 0.364 0.295 0.269 -0.000 0.034 0.000 3/14112 340.0 0.353 0.286 0.261 -0.000 0.033 0.000 3/14112 350.0 0.343 0.278 0.253 -0.000 0.032 0.000 3/14112 360.0 0.334 0.270 0.246 -0.000 0.031 0.000 3/14112 370.0 0.324 0.263 0.240 -0.000 0.030 0.000 3/14112 380.0 0.316 0.256 0.233 -0.000 0.029 0.000 3/14112 390.0 0.308 0.249 0.227 -0.000 0.029 0.000 3/14112 400.0 0.300 0.243 0.221 -0.000 0.028 0.000 3/14112 410.0 0.293 0.237 0.216 -0.000 0.027 0.000 3/14112 420.0 0.286 0.232 0.211 -0.000 0.026 0.000 3/14112 430.0 0.279 0.226 0.206 -0.000 0.026 0.000 3/14112 440.0 0.273 0.221 0.201 -0.000 0.025 0.000 3/14112 450.0 0.266 0.216 0.197 -0.000 0.025 0.000 3/14112 460.0 0.261 0.211 0.192 -0.000 0.024 0.000 3/14112 470.0 0.255 0.207 0.188 -0.000 0.024 0.000 3/14112 480.0 0.250 0.202 0.184 -0.000 0.023 0.000 3/14112 490.0 0.245 0.198 0.181 -0.000 0.023 0.000 3/14112 500.0 0.240 0.194 0.177 -0.000 0.022 0.000 3/14112 510.0 0.235 0.190 0.174 -0.000 0.022 0.000 3/14112 520.0 0.230 0.187 0.170 -0.000 0.021 0.000 3/14112 530.0 0.226 0.183 0.167 -0.000 0.021 0.000 3/14112 540.0 0.222 0.180 0.164 -0.000 0.021 0.000 3/14112 550.0 0.218 0.177 0.161 -0.000 0.020 0.000 3/14112 560.0 0.214 0.173 0.158 -0.000 0.020 0.000 3/14112 570.0 0.210 0.170 0.155 -0.000 0.019 0.000 3/14112 580.0 0.207 0.167 0.153 -0.000 0.019 0.000 3/14112 590.0 0.203 0.165 0.150 -0.000 0.019 0.000 3/14112 600.0 0.200 0.162 0.147 -0.000 0.019 0.000 3/14112 610.0 0.196 0.159 0.145 -0.000 0.018 0.000 3/14112 620.0 0.193 0.157 0.143 -0.000 0.018 0.000 3/14112 630.0 0.190 0.154 0.140 -0.000 0.018 0.000 3/14112 640.0 0.187 0.152 0.138 -0.000 0.017 0.000 3/14112 650.0 0.184 0.149 0.136 -0.000 0.017 0.000 3/14112 660.0 0.181 0.147 0.134 -0.000 0.017 0.000 3/14112 670.0 0.179 0.145 0.132 -0.000 0.017 0.000 3/14112 680.0 0.176 0.143 0.130 -0.000 0.016 0.000 3/14112 690.0 0.174 0.141 0.128 -0.000 0.016 0.000 3/14112 700.0 0.171 0.139 0.126 -0.000 0.016 0.000 3/14112 710.0 0.169 0.137 0.125 -0.000 0.016 0.000 3/14112 720.0 0.166 0.135 0.123 -0.000 0.015 0.000 3/14112 730.0 0.164 0.133 0.121 -0.000 0.015 0.000 3/14112 740.0 0.162 0.131 0.120 -0.000 0.015 0.000 3/14112 750.0 0.160 0.129 0.118 -0.000 0.015 0.000 3/14112 760.0 0.158 0.128 0.116 -0.000 0.015 0.000 3/14112 770.0 0.156 0.126 0.115 -0.000 0.014 0.000 3/14112 780.0 0.154 0.124 0.113 -0.000 0.014 0.000 3/14112 790.0 0.152 0.123 0.112 -0.000 0.014 0.000 3/14112 800.0 0.150 0.121 0.111 -0.000 0.014 0.000 3/14112 810.0 0.148 0.120 0.109 -0.000 0.014 0.000 3/14112 820.0 0.146 0.118 0.108 -0.000 0.014 0.000 3/14112 830.0 0.144 0.117 0.107 -0.000 0.013 0.000 3/14112 840.0 0.143 0.116 0.105 -0.000 0.013 0.000 3/14112 850.0 0.141 0.114 0.104 -0.000 0.013 0.000 3/14112 860.0 0.139 0.113 0.103 -0.000 0.013 0.000 3/14112 870.0 0.138 0.112 0.102 -0.000 0.013 0.000 3/14112 880.0 0.136 0.110 0.100 -0.000 0.013 0.000 3/14112 890.0 0.135 0.109 0.099 -0.000 0.012 0.000 3/14112 900.0 0.133 0.108 0.098 -0.000 0.012 0.000 3/14112 910.0 0.132 0.107 0.097 -0.000 0.012 0.000 3/14112 920.0 0.130 0.105 0.096 -0.000 0.012 0.000 3/14112 930.0 0.129 0.104 0.095 -0.000 0.012 0.000 3/14112 940.0 0.127 0.103 0.094 -0.000 0.012 0.000 3/14112 950.0 0.126 0.102 0.093 -0.000 0.012 0.000 3/14112 960.0 0.125 0.101 0.092 -0.000 0.012 0.000 3/14112 970.0 0.123 0.100 0.091 -0.000 0.011 0.000 3/14112 980.0 0.122 0.099 0.090 -0.000 0.011 0.000 3/14112 990.0 0.121 0.098 0.089 -0.000 0.011 0.000 3/14112 1000.0 0.120 0.097 0.088 -0.000 0.011 0.000 3/14112 Thermal conductivity related properties were written into "kappa-m778.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:22:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|