----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:28:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 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 4.755323560003500 -4.588967130000000 0.000000000000000 b 4.755323560003500 4.588967130000000 0.000000000000000 c -3.255374307549233 0.000000000000000 8.737971460002580 Atomic positions (fractional): *1 B 0.21619649810963 0.78380350189037 0.25000000000000 10.811 2 B 0.78380350189037 0.21619649810963 0.75000000000000 10.811 *3 P 0.09544240595014 0.65580010538735 0.35465275165661 30.974 4 P 0.34419989461265 0.90455759404986 0.14534724834339 30.974 5 P 0.65580010538735 0.09544240595014 0.85465275165661 30.974 6 P 0.90455759404986 0.34419989461265 0.64534724834339 30.974 *7 Rb 0.75625191736417 0.65383819899246 0.98243877104292 85.468 8 Rb 0.34616180100754 0.24374808263583 0.51756122895708 85.468 9 Rb 0.24374808263583 0.34616180100754 0.01756122895708 85.468 10 Rb 0.65383819899246 0.75625191736417 0.48243877104292 85.468 *11 Rb 0.15357697389533 0.84642302610467 0.75000000000000 85.468 12 Rb 0.84642302610467 0.15357697389533 0.25000000000000 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.510647120007000 0.000000000000000 0.000000000000000 b 0.000000000000000 9.177934260000001 0.000000000000000 c -3.255374307549233 0.000000000000000 8.737971460002580 Atomic positions (fractional): *1 B 0.00000000000000 0.78380350189037 0.25000000000000 10.811 > 1 2 B 0.00000000000000 0.21619649810963 0.75000000000000 10.811 > 2 3 B 0.50000000000000 0.28380350189037 0.25000000000000 10.811 > 1 4 B 0.50000000000000 0.71619649810963 0.75000000000000 10.811 > 2 *5 P 0.87562125566875 0.78017884971861 0.35465275165661 30.974 > 3 6 P 0.12437874433125 0.78017884971861 0.14534724834339 30.974 > 4 7 P 0.87562125566875 0.21982115028139 0.85465275165661 30.974 > 5 8 P 0.12437874433125 0.21982115028139 0.64534724834339 30.974 > 6 9 P 0.37562125566874 0.28017884971861 0.35465275165661 30.974 > 3 10 P 0.62437874433125 0.28017884971861 0.14534724834339 30.974 > 4 11 P 0.37562125566874 0.71982115028139 0.85465275165661 30.974 > 5 12 P 0.62437874433125 0.71982115028139 0.64534724834339 30.974 > 6 *13 Rb 0.20504505817832 0.44879314081415 0.98243877104292 85.468 > 7 14 Rb 0.79495494182169 0.44879314081415 0.51756122895708 85.468 > 8 15 Rb 0.79495494182169 0.55120685918585 0.01756122895708 85.468 > 9 16 Rb 0.20504505817832 0.55120685918585 0.48243877104292 85.468 > 10 *17 Rb 0.00000000000000 0.84642302610467 0.75000000000000 85.468 > 11 18 Rb 0.00000000000000 0.15357697389533 0.25000000000000 85.468 > 12 19 Rb 0.70504505817831 0.94879314081415 0.98243877104292 85.468 > 7 20 Rb 0.29495494182169 0.94879314081415 0.51756122895708 85.468 > 8 21 Rb 0.29495494182169 0.05120685918585 0.01756122895708 85.468 > 9 22 Rb 0.70504505817831 0.05120685918585 0.48243877104292 85.468 > 10 23 Rb 0.50000000000000 0.34642302610467 0.75000000000000 85.468 > 11 24 Rb 0.50000000000000 0.65357697389533 0.25000000000000 85.468 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.510647120007000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.355868520000001 0.000000000000000 c -6.510748615098466 0.000000000000000 17.475942920005160 Atomic positions (fractional): *1 B 0.00000000000000 0.39190175094518 0.12500000000000 10.811 > 1 2 B 0.00000000000000 0.89190175094518 0.12500000000000 10.811 > 1 3 B 0.00000000000000 0.39190175094518 0.62500000000000 10.811 > 1 4 B 0.00000000000000 0.89190175094518 0.62500000000000 10.811 > 1 5 B 0.00000000000000 0.10809824905482 0.37500000000000 10.811 > 2 6 B 0.00000000000000 0.60809824905482 0.37500000000000 10.811 > 2 7 B 0.00000000000000 0.10809824905482 0.87500000000000 10.811 > 2 8 B 0.00000000000000 0.60809824905482 0.87500000000000 10.811 > 2 9 B 0.50000000000000 0.14190175094518 0.12500000000000 10.811 > 1 10 B 0.50000000000000 0.64190175094518 0.12500000000000 10.811 > 1 11 B 0.50000000000000 0.14190175094518 0.62500000000000 10.811 > 1 12 B 0.50000000000000 0.64190175094518 0.62500000000000 10.811 > 1 13 B 0.50000000000000 0.35809824905482 0.37500000000000 10.811 > 2 14 B 0.50000000000000 0.85809824905482 0.37500000000000 10.811 > 2 15 B 0.50000000000000 0.35809824905482 0.87500000000000 10.811 > 2 16 B 0.50000000000000 0.85809824905482 0.87500000000000 10.811 > 2 *17 P 0.87562125566875 0.39008942485930 0.17732637582831 30.974 > 3 18 P 0.87562125566875 0.89008942485930 0.17732637582831 30.974 > 3 19 P 0.87562125566875 0.39008942485930 0.67732637582831 30.974 > 3 20 P 0.87562125566875 0.89008942485930 0.67732637582831 30.974 > 3 21 P 0.12437874433125 0.39008942485930 0.07267362417169 30.974 > 4 22 P 0.12437874433125 0.89008942485930 0.07267362417169 30.974 > 4 23 P 0.12437874433125 0.39008942485930 0.57267362417169 30.974 > 4 24 P 0.12437874433125 0.89008942485930 0.57267362417169 30.974 > 4 25 P 0.87562125566875 0.10991057514070 0.42732637582831 30.974 > 5 26 P 0.87562125566875 0.60991057514070 0.42732637582831 30.974 > 5 27 P 0.87562125566875 0.10991057514070 0.92732637582831 30.974 > 5 28 P 0.87562125566875 0.60991057514070 0.92732637582831 30.974 > 5 29 P 0.12437874433125 0.10991057514070 0.32267362417169 30.974 > 6 30 P 0.12437874433125 0.60991057514070 0.32267362417169 30.974 > 6 31 P 0.12437874433125 0.10991057514070 0.82267362417169 30.974 > 6 32 P 0.12437874433125 0.60991057514070 0.82267362417169 30.974 > 6 33 P 0.37562125566874 0.14008942485930 0.17732637582831 30.974 > 3 34 P 0.37562125566874 0.64008942485930 0.17732637582831 30.974 > 3 35 P 0.37562125566874 0.14008942485930 0.67732637582831 30.974 > 3 36 P 0.37562125566874 0.64008942485930 0.67732637582831 30.974 > 3 37 P 0.62437874433125 0.14008942485930 0.07267362417169 30.974 > 4 38 P 0.62437874433125 0.64008942485930 0.07267362417169 30.974 > 4 39 P 0.62437874433125 0.14008942485930 0.57267362417169 30.974 > 4 40 P 0.62437874433125 0.64008942485930 0.57267362417169 30.974 > 4 41 P 0.37562125566874 0.35991057514070 0.42732637582831 30.974 > 5 42 P 0.37562125566874 0.85991057514070 0.42732637582831 30.974 > 5 43 P 0.37562125566874 0.35991057514070 0.92732637582831 30.974 > 5 44 P 0.37562125566874 0.85991057514070 0.92732637582831 30.974 > 5 45 P 0.62437874433125 0.35991057514070 0.32267362417169 30.974 > 6 46 P 0.62437874433125 0.85991057514070 0.32267362417169 30.974 > 6 47 P 0.62437874433125 0.35991057514070 0.82267362417169 30.974 > 6 48 P 0.62437874433125 0.85991057514070 0.82267362417169 30.974 > 6 *49 Rb 0.20504505817832 0.22439657040707 0.49121938552146 85.468 > 7 50 Rb 0.20504505817832 0.72439657040707 0.49121938552146 85.468 > 7 51 Rb 0.20504505817832 0.22439657040707 0.99121938552146 85.468 > 7 52 Rb 0.20504505817832 0.72439657040707 0.99121938552146 85.468 > 7 53 Rb 0.79495494182169 0.22439657040707 0.25878061447854 85.468 > 8 54 Rb 0.79495494182169 0.72439657040707 0.25878061447854 85.468 > 8 55 Rb 0.79495494182169 0.22439657040707 0.75878061447854 85.468 > 8 56 Rb 0.79495494182169 0.72439657040707 0.75878061447854 85.468 > 8 57 Rb 0.79495494182169 0.27560342959293 0.00878061447854 85.468 > 9 58 Rb 0.79495494182169 0.77560342959293 0.00878061447854 85.468 > 9 59 Rb 0.79495494182169 0.27560342959293 0.50878061447854 85.468 > 9 60 Rb 0.79495494182169 0.77560342959293 0.50878061447854 85.468 > 9 61 Rb 0.20504505817832 0.27560342959293 0.24121938552146 85.468 > 10 62 Rb 0.20504505817832 0.77560342959293 0.24121938552146 85.468 > 10 63 Rb 0.20504505817832 0.27560342959293 0.74121938552146 85.468 > 10 64 Rb 0.20504505817832 0.77560342959293 0.74121938552146 85.468 > 10 *65 Rb 0.00000000000000 0.42321151305234 0.37500000000000 85.468 > 11 66 Rb 0.00000000000000 0.92321151305234 0.37500000000000 85.468 > 11 67 Rb 0.00000000000000 0.42321151305234 0.87500000000000 85.468 > 11 68 Rb 0.00000000000000 0.92321151305234 0.87500000000000 85.468 > 11 69 Rb 0.00000000000000 0.07678848694766 0.12500000000000 85.468 > 12 70 Rb 0.00000000000000 0.57678848694766 0.12500000000000 85.468 > 12 71 Rb 0.00000000000000 0.07678848694766 0.62500000000000 85.468 > 12 72 Rb 0.00000000000000 0.57678848694766 0.62500000000000 85.468 > 12 73 Rb 0.70504505817831 0.47439657040707 0.49121938552146 85.468 > 7 74 Rb 0.70504505817831 0.97439657040707 0.49121938552146 85.468 > 7 75 Rb 0.70504505817831 0.47439657040707 0.99121938552146 85.468 > 7 76 Rb 0.70504505817831 0.97439657040707 0.99121938552146 85.468 > 7 77 Rb 0.29495494182169 0.47439657040707 0.25878061447854 85.468 > 8 78 Rb 0.29495494182169 0.97439657040707 0.25878061447854 85.468 > 8 79 Rb 0.29495494182169 0.47439657040707 0.75878061447854 85.468 > 8 80 Rb 0.29495494182169 0.97439657040707 0.75878061447854 85.468 > 8 81 Rb 0.29495494182169 0.02560342959293 0.00878061447854 85.468 > 9 82 Rb 0.29495494182169 0.52560342959293 0.00878061447854 85.468 > 9 83 Rb 0.29495494182169 0.02560342959293 0.50878061447854 85.468 > 9 84 Rb 0.29495494182169 0.52560342959293 0.50878061447854 85.468 > 9 85 Rb 0.70504505817831 0.02560342959293 0.24121938552146 85.468 > 10 86 Rb 0.70504505817831 0.52560342959293 0.24121938552146 85.468 > 10 87 Rb 0.70504505817831 0.02560342959293 0.74121938552146 85.468 > 10 88 Rb 0.70504505817831 0.52560342959293 0.74121938552146 85.468 > 10 89 Rb 0.50000000000000 0.17321151305234 0.37500000000000 85.468 > 11 90 Rb 0.50000000000000 0.67321151305234 0.37500000000000 85.468 > 11 91 Rb 0.50000000000000 0.17321151305234 0.87500000000000 85.468 > 11 92 Rb 0.50000000000000 0.67321151305234 0.87500000000000 85.468 > 11 93 Rb 0.50000000000000 0.32678848694766 0.12500000000000 85.468 > 12 94 Rb 0.50000000000000 0.82678848694766 0.12500000000000 85.468 > 12 95 Rb 0.50000000000000 0.32678848694766 0.62500000000000 85.468 > 12 96 Rb 0.50000000000000 0.82678848694766 0.62500000000000 85.468 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3120133 0.0000000 -0.9213531 0.0000000 3.7731348 0.0000000 -0.9213470 0.0000000 4.3889371 -------------------------- Born effective charges -------------------------- 1 B 2.5046496 0.0000000 -2.0729536 0.0000000 -0.9512899 0.0000000 -2.0758646 0.0000000 0.3568168 2 B 2.5046496 0.0000000 -2.0729536 0.0000000 -0.9512899 0.0000000 -2.0758646 0.0000000 0.3568168 3 P -2.8957901 -0.1035247 0.9862257 -0.0276595 -1.2224400 -0.0071477 0.9842224 0.0241939 -1.8723080 4 P -2.8957901 0.1035247 0.9862257 0.0276595 -1.2224400 0.0071477 0.9842224 -0.0241939 -1.8723080 5 P -2.8957901 0.1035247 0.9862257 0.0276595 -1.2224400 0.0071477 0.9842224 -0.0241939 -1.8723080 6 P -2.8957901 -0.1035247 0.9862257 -0.0276595 -1.2224400 -0.0071477 0.9842224 0.0241939 -1.8723080 7 Rb 0.9882954 0.0595477 0.1134709 0.0532081 1.1483210 0.0671747 0.0935069 0.0789625 1.0513442 8 Rb 0.9882954 -0.0595477 0.1134709 -0.0532081 1.1483210 -0.0671747 0.0935069 -0.0789625 1.0513442 9 Rb 0.9882954 0.0595477 0.1134709 0.0532081 1.1483210 0.0671747 0.0935069 0.0789625 1.0513442 10 Rb 0.9882954 -0.0595477 0.1134709 -0.0532081 1.1483210 -0.0671747 0.0935069 -0.0789625 1.0513442 11 Rb 1.3103399 0.0000000 -0.1264397 0.0000000 1.0995279 0.0000000 -0.0795941 0.0000000 1.2851109 12 Rb 1.3103399 0.0000000 -0.1264397 0.0000000 1.0995279 0.0000000 -0.0795941 0.0000000 1.2851109 ---------------------------------------------------------------------------- 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: 6336/6336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1376 Number of blocks in projector: 1376 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: 304 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 176 Use standard eigh solver. Tree of FC basis block matrices: - (1376, 1349), data: False |-- (176, 172), data: True |-- (176, 172), data: True |-- (176, 172), data: True |-- (272, 268), data: True |-- (272, 268), data: True |-- (304, 297), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 1.528 Solver_block: 200 / 400 - Time: 1.559 Solver_block: 300 / 400 - Time: 1.550 Solver_block: 400 / 400 - Time: 1.557 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.224 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 6336/6336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1376 Number of blocks in projector: 1376 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: 304 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 176 Use standard eigh solver. Tree of FC basis block matrices: - (1376, 1349), data: False |-- (176, 172), data: True |-- (176, 172), data: True |-- (176, 172), data: True |-- (272, 268), data: True |-- (272, 268), data: True |-- (304, 297), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:28:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:28:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 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 4.755323560003500 -4.588967130000000 0.000000000000000 b 4.755323560003500 4.588967130000000 0.000000000000000 c -3.255374307549233 0.000000000000000 8.737971460002580 Atomic positions (fractional): 1 B 0.21619649810963 0.78380350189037 0.25000000000000 10.811 2 B 0.78380350189037 0.21619649810963 0.75000000000000 10.811 3 P 0.09544240595014 0.65580010538735 0.35465275165661 30.974 4 P 0.34419989461265 0.90455759404986 0.14534724834339 30.974 5 P 0.65580010538735 0.09544240595014 0.85465275165661 30.974 6 P 0.90455759404986 0.34419989461265 0.64534724834339 30.974 7 Rb 0.75625191736417 0.65383819899246 0.98243877104292 85.468 8 Rb 0.34616180100754 0.24374808263583 0.51756122895708 85.468 9 Rb 0.24374808263583 0.34616180100754 0.01756122895708 85.468 10 Rb 0.65383819899246 0.75625191736417 0.48243877104292 85.468 11 Rb 0.15357697389533 0.84642302610467 0.75000000000000 85.468 12 Rb 0.84642302610467 0.15357697389533 0.25000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.510647120007000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.355868520000001 0.000000000000000 c -6.510748615098466 0.000000000000000 17.475942920005160 Atomic positions (fractional): 1 B 0.00000000000000 0.39190175094518 0.12500000000000 10.811 > 1 2 B 0.00000000000000 0.89190175094518 0.12500000000000 10.811 > 1 3 B 0.00000000000000 0.39190175094518 0.62500000000000 10.811 > 1 4 B 0.00000000000000 0.89190175094518 0.62500000000000 10.811 > 1 5 B 0.00000000000000 0.10809824905482 0.37500000000000 10.811 > 5 6 B 0.00000000000000 0.60809824905482 0.37500000000000 10.811 > 5 7 B 0.00000000000000 0.10809824905482 0.87500000000000 10.811 > 5 8 B 0.00000000000000 0.60809824905482 0.87500000000000 10.811 > 5 9 B 0.50000000000000 0.14190175094518 0.12500000000000 10.811 > 1 10 B 0.50000000000000 0.64190175094518 0.12500000000000 10.811 > 1 11 B 0.50000000000000 0.14190175094518 0.62500000000000 10.811 > 1 12 B 0.50000000000000 0.64190175094518 0.62500000000000 10.811 > 1 13 B 0.50000000000000 0.35809824905482 0.37500000000000 10.811 > 5 14 B 0.50000000000000 0.85809824905482 0.37500000000000 10.811 > 5 15 B 0.50000000000000 0.35809824905482 0.87500000000000 10.811 > 5 16 B 0.50000000000000 0.85809824905482 0.87500000000000 10.811 > 5 17 P 0.87562125566875 0.39008942485930 0.17732637582831 30.974 > 17 18 P 0.87562125566875 0.89008942485930 0.17732637582831 30.974 > 17 19 P 0.87562125566875 0.39008942485930 0.67732637582831 30.974 > 17 20 P 0.87562125566875 0.89008942485930 0.67732637582831 30.974 > 17 21 P 0.12437874433125 0.39008942485930 0.07267362417169 30.974 > 21 22 P 0.12437874433125 0.89008942485930 0.07267362417169 30.974 > 21 23 P 0.12437874433125 0.39008942485930 0.57267362417169 30.974 > 21 24 P 0.12437874433125 0.89008942485930 0.57267362417169 30.974 > 21 25 P 0.87562125566875 0.10991057514070 0.42732637582831 30.974 > 25 26 P 0.87562125566875 0.60991057514070 0.42732637582831 30.974 > 25 27 P 0.87562125566875 0.10991057514070 0.92732637582831 30.974 > 25 28 P 0.87562125566875 0.60991057514070 0.92732637582831 30.974 > 25 29 P 0.12437874433125 0.10991057514070 0.32267362417169 30.974 > 29 30 P 0.12437874433125 0.60991057514070 0.32267362417169 30.974 > 29 31 P 0.12437874433125 0.10991057514070 0.82267362417169 30.974 > 29 32 P 0.12437874433125 0.60991057514070 0.82267362417169 30.974 > 29 33 P 0.37562125566874 0.14008942485930 0.17732637582831 30.974 > 17 34 P 0.37562125566874 0.64008942485930 0.17732637582831 30.974 > 17 35 P 0.37562125566874 0.14008942485930 0.67732637582831 30.974 > 17 36 P 0.37562125566874 0.64008942485930 0.67732637582831 30.974 > 17 37 P 0.62437874433125 0.14008942485930 0.07267362417169 30.974 > 21 38 P 0.62437874433125 0.64008942485930 0.07267362417169 30.974 > 21 39 P 0.62437874433125 0.14008942485930 0.57267362417169 30.974 > 21 40 P 0.62437874433125 0.64008942485930 0.57267362417169 30.974 > 21 41 P 0.37562125566874 0.35991057514070 0.42732637582831 30.974 > 25 42 P 0.37562125566874 0.85991057514070 0.42732637582831 30.974 > 25 43 P 0.37562125566874 0.35991057514070 0.92732637582831 30.974 > 25 44 P 0.37562125566874 0.85991057514070 0.92732637582831 30.974 > 25 45 P 0.62437874433125 0.35991057514070 0.32267362417169 30.974 > 29 46 P 0.62437874433125 0.85991057514070 0.32267362417169 30.974 > 29 47 P 0.62437874433125 0.35991057514070 0.82267362417169 30.974 > 29 48 P 0.62437874433125 0.85991057514070 0.82267362417169 30.974 > 29 49 Rb 0.20504505817832 0.22439657040707 0.49121938552146 85.468 > 49 50 Rb 0.20504505817832 0.72439657040707 0.49121938552146 85.468 > 49 51 Rb 0.20504505817832 0.22439657040707 0.99121938552146 85.468 > 49 52 Rb 0.20504505817832 0.72439657040707 0.99121938552146 85.468 > 49 53 Rb 0.79495494182169 0.22439657040707 0.25878061447854 85.468 > 53 54 Rb 0.79495494182169 0.72439657040707 0.25878061447854 85.468 > 53 55 Rb 0.79495494182169 0.22439657040707 0.75878061447854 85.468 > 53 56 Rb 0.79495494182169 0.72439657040707 0.75878061447854 85.468 > 53 57 Rb 0.79495494182169 0.27560342959293 0.00878061447854 85.468 > 57 58 Rb 0.79495494182169 0.77560342959293 0.00878061447854 85.468 > 57 59 Rb 0.79495494182169 0.27560342959293 0.50878061447854 85.468 > 57 60 Rb 0.79495494182169 0.77560342959293 0.50878061447854 85.468 > 57 61 Rb 0.20504505817832 0.27560342959293 0.24121938552146 85.468 > 61 62 Rb 0.20504505817832 0.77560342959293 0.24121938552146 85.468 > 61 63 Rb 0.20504505817832 0.27560342959293 0.74121938552146 85.468 > 61 64 Rb 0.20504505817832 0.77560342959293 0.74121938552146 85.468 > 61 65 Rb 0.00000000000000 0.42321151305234 0.37500000000000 85.468 > 65 66 Rb 0.00000000000000 0.92321151305234 0.37500000000000 85.468 > 65 67 Rb 0.00000000000000 0.42321151305234 0.87500000000000 85.468 > 65 68 Rb 0.00000000000000 0.92321151305234 0.87500000000000 85.468 > 65 69 Rb 0.00000000000000 0.07678848694766 0.12500000000000 85.468 > 69 70 Rb 0.00000000000000 0.57678848694766 0.12500000000000 85.468 > 69 71 Rb 0.00000000000000 0.07678848694766 0.62500000000000 85.468 > 69 72 Rb 0.00000000000000 0.57678848694766 0.62500000000000 85.468 > 69 73 Rb 0.70504505817831 0.47439657040707 0.49121938552146 85.468 > 49 74 Rb 0.70504505817831 0.97439657040707 0.49121938552146 85.468 > 49 75 Rb 0.70504505817831 0.47439657040707 0.99121938552146 85.468 > 49 76 Rb 0.70504505817831 0.97439657040707 0.99121938552146 85.468 > 49 77 Rb 0.29495494182169 0.47439657040707 0.25878061447854 85.468 > 53 78 Rb 0.29495494182169 0.97439657040707 0.25878061447854 85.468 > 53 79 Rb 0.29495494182169 0.47439657040707 0.75878061447854 85.468 > 53 80 Rb 0.29495494182169 0.97439657040707 0.75878061447854 85.468 > 53 81 Rb 0.29495494182169 0.02560342959293 0.00878061447854 85.468 > 57 82 Rb 0.29495494182169 0.52560342959293 0.00878061447854 85.468 > 57 83 Rb 0.29495494182169 0.02560342959293 0.50878061447854 85.468 > 57 84 Rb 0.29495494182169 0.52560342959293 0.50878061447854 85.468 > 57 85 Rb 0.70504505817831 0.02560342959293 0.24121938552146 85.468 > 61 86 Rb 0.70504505817831 0.52560342959293 0.24121938552146 85.468 > 61 87 Rb 0.70504505817831 0.02560342959293 0.74121938552146 85.468 > 61 88 Rb 0.70504505817831 0.52560342959293 0.74121938552146 85.468 > 61 89 Rb 0.50000000000000 0.17321151305234 0.37500000000000 85.468 > 65 90 Rb 0.50000000000000 0.67321151305234 0.37500000000000 85.468 > 65 91 Rb 0.50000000000000 0.17321151305234 0.87500000000000 85.468 > 65 92 Rb 0.50000000000000 0.67321151305234 0.87500000000000 85.468 > 65 93 Rb 0.50000000000000 0.32678848694766 0.12500000000000 85.468 > 69 94 Rb 0.50000000000000 0.82678848694766 0.12500000000000 85.468 > 69 95 Rb 0.50000000000000 0.32678848694766 0.62500000000000 85.468 > 69 96 Rb 0.50000000000000 0.82678848694766 0.62500000000000 85.468 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.3120133 0.0000000 -0.9213531 0.0000000 3.7731348 0.0000000 -0.9213470 0.0000000 4.3889371 -------------------------- Born effective charges -------------------------- 1 B 2.5046496 0.0000000 -2.0729536 0.0000000 -0.9512899 0.0000000 -2.0758646 0.0000000 0.3568168 2 B 2.5046496 0.0000000 -2.0729536 0.0000000 -0.9512899 0.0000000 -2.0758646 0.0000000 0.3568168 3 P -2.8957901 -0.1035247 0.9862257 -0.0276595 -1.2224400 -0.0071477 0.9842224 0.0241939 -1.8723080 4 P -2.8957901 0.1035247 0.9862257 0.0276595 -1.2224400 0.0071477 0.9842224 -0.0241939 -1.8723080 5 P -2.8957901 0.1035247 0.9862257 0.0276595 -1.2224400 0.0071477 0.9842224 -0.0241939 -1.8723080 6 P -2.8957901 -0.1035247 0.9862257 -0.0276595 -1.2224400 -0.0071477 0.9842224 0.0241939 -1.8723080 7 Rb 0.9882954 0.0595477 0.1134709 0.0532081 1.1483210 0.0671747 0.0935069 0.0789625 1.0513442 8 Rb 0.9882954 -0.0595477 0.1134709 -0.0532081 1.1483210 -0.0671747 0.0935069 -0.0789625 1.0513442 9 Rb 0.9882954 0.0595477 0.1134709 0.0532081 1.1483210 0.0671747 0.0935069 0.0789625 1.0513442 10 Rb 0.9882954 -0.0595477 0.1134709 -0.0532081 1.1483210 -0.0671747 0.0935069 -0.0789625 1.0513442 11 Rb 1.3103399 0.0000000 -0.1264397 0.0000000 1.0995279 0.0000000 -0.0795941 0.0000000 1.2851109 12 Rb 1.3103399 0.0000000 -0.1264397 0.0000000 1.0995279 0.0000000 -0.0795941 0.0000000 1.2851109 ---------------------------------------------------------------------------- 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] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] 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] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] Computing fc3[ 65, 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] [-0.0035 0.0000 0.0094] [ 0.0035 0.0000 -0.0094] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xyy) -0.00000001 (xyy) -0.00000001 (xyy) 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 2026-01-07 23:28:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:28:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 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 4.755323560003500 -4.588967130000000 0.000000000000000 b 4.755323560003500 4.588967130000000 0.000000000000000 c -3.255374307549233 0.000000000000000 8.737971460002580 Atomic positions (fractional): 1 B 0.21619649810963 0.78380350189037 0.25000000000000 10.811 2 B 0.78380350189037 0.21619649810963 0.75000000000000 10.811 3 P 0.09544240595014 0.65580010538735 0.35465275165661 30.974 4 P 0.34419989461265 0.90455759404986 0.14534724834339 30.974 5 P 0.65580010538735 0.09544240595014 0.85465275165661 30.974 6 P 0.90455759404986 0.34419989461265 0.64534724834339 30.974 7 Rb 0.75625191736417 0.65383819899246 0.98243877104292 85.468 8 Rb 0.34616180100754 0.24374808263583 0.51756122895708 85.468 9 Rb 0.24374808263583 0.34616180100754 0.01756122895708 85.468 10 Rb 0.65383819899246 0.75625191736417 0.48243877104292 85.468 11 Rb 0.15357697389533 0.84642302610467 0.75000000000000 85.468 12 Rb 0.84642302610467 0.15357697389533 0.25000000000000 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.510647120007000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.355868520000001 0.000000000000000 c -6.510748615098466 0.000000000000000 17.475942920005160 Atomic positions (fractional): 1 B 0.00000000000000 0.39190175094518 0.12500000000000 10.811 > 1 2 B 0.00000000000000 0.89190175094518 0.12500000000000 10.811 > 1 3 B 0.00000000000000 0.39190175094518 0.62500000000000 10.811 > 1 4 B 0.00000000000000 0.89190175094518 0.62500000000000 10.811 > 1 5 B 0.00000000000000 0.10809824905482 0.37500000000000 10.811 > 5 6 B 0.00000000000000 0.60809824905482 0.37500000000000 10.811 > 5 7 B 0.00000000000000 0.10809824905482 0.87500000000000 10.811 > 5 8 B 0.00000000000000 0.60809824905482 0.87500000000000 10.811 > 5 9 B 0.50000000000000 0.14190175094518 0.12500000000000 10.811 > 1 10 B 0.50000000000000 0.64190175094518 0.12500000000000 10.811 > 1 11 B 0.50000000000000 0.14190175094518 0.62500000000000 10.811 > 1 12 B 0.50000000000000 0.64190175094518 0.62500000000000 10.811 > 1 13 B 0.50000000000000 0.35809824905482 0.37500000000000 10.811 > 5 14 B 0.50000000000000 0.85809824905482 0.37500000000000 10.811 > 5 15 B 0.50000000000000 0.35809824905482 0.87500000000000 10.811 > 5 16 B 0.50000000000000 0.85809824905482 0.87500000000000 10.811 > 5 17 P 0.87562125566875 0.39008942485930 0.17732637582831 30.974 > 17 18 P 0.87562125566875 0.89008942485930 0.17732637582831 30.974 > 17 19 P 0.87562125566875 0.39008942485930 0.67732637582831 30.974 > 17 20 P 0.87562125566875 0.89008942485930 0.67732637582831 30.974 > 17 21 P 0.12437874433125 0.39008942485930 0.07267362417169 30.974 > 21 22 P 0.12437874433125 0.89008942485930 0.07267362417169 30.974 > 21 23 P 0.12437874433125 0.39008942485930 0.57267362417169 30.974 > 21 24 P 0.12437874433125 0.89008942485930 0.57267362417169 30.974 > 21 25 P 0.87562125566875 0.10991057514070 0.42732637582831 30.974 > 25 26 P 0.87562125566875 0.60991057514070 0.42732637582831 30.974 > 25 27 P 0.87562125566875 0.10991057514070 0.92732637582831 30.974 > 25 28 P 0.87562125566875 0.60991057514070 0.92732637582831 30.974 > 25 29 P 0.12437874433125 0.10991057514070 0.32267362417169 30.974 > 29 30 P 0.12437874433125 0.60991057514070 0.32267362417169 30.974 > 29 31 P 0.12437874433125 0.10991057514070 0.82267362417169 30.974 > 29 32 P 0.12437874433125 0.60991057514070 0.82267362417169 30.974 > 29 33 P 0.37562125566874 0.14008942485930 0.17732637582831 30.974 > 17 34 P 0.37562125566874 0.64008942485930 0.17732637582831 30.974 > 17 35 P 0.37562125566874 0.14008942485930 0.67732637582831 30.974 > 17 36 P 0.37562125566874 0.64008942485930 0.67732637582831 30.974 > 17 37 P 0.62437874433125 0.14008942485930 0.07267362417169 30.974 > 21 38 P 0.62437874433125 0.64008942485930 0.07267362417169 30.974 > 21 39 P 0.62437874433125 0.14008942485930 0.57267362417169 30.974 > 21 40 P 0.62437874433125 0.64008942485930 0.57267362417169 30.974 > 21 41 P 0.37562125566874 0.35991057514070 0.42732637582831 30.974 > 25 42 P 0.37562125566874 0.85991057514070 0.42732637582831 30.974 > 25 43 P 0.37562125566874 0.35991057514070 0.92732637582831 30.974 > 25 44 P 0.37562125566874 0.85991057514070 0.92732637582831 30.974 > 25 45 P 0.62437874433125 0.35991057514070 0.32267362417169 30.974 > 29 46 P 0.62437874433125 0.85991057514070 0.32267362417169 30.974 > 29 47 P 0.62437874433125 0.35991057514070 0.82267362417169 30.974 > 29 48 P 0.62437874433125 0.85991057514070 0.82267362417169 30.974 > 29 49 Rb 0.20504505817832 0.22439657040707 0.49121938552146 85.468 > 49 50 Rb 0.20504505817832 0.72439657040707 0.49121938552146 85.468 > 49 51 Rb 0.20504505817832 0.22439657040707 0.99121938552146 85.468 > 49 52 Rb 0.20504505817832 0.72439657040707 0.99121938552146 85.468 > 49 53 Rb 0.79495494182169 0.22439657040707 0.25878061447854 85.468 > 53 54 Rb 0.79495494182169 0.72439657040707 0.25878061447854 85.468 > 53 55 Rb 0.79495494182169 0.22439657040707 0.75878061447854 85.468 > 53 56 Rb 0.79495494182169 0.72439657040707 0.75878061447854 85.468 > 53 57 Rb 0.79495494182169 0.27560342959293 0.00878061447854 85.468 > 57 58 Rb 0.79495494182169 0.77560342959293 0.00878061447854 85.468 > 57 59 Rb 0.79495494182169 0.27560342959293 0.50878061447854 85.468 > 57 60 Rb 0.79495494182169 0.77560342959293 0.50878061447854 85.468 > 57 61 Rb 0.20504505817832 0.27560342959293 0.24121938552146 85.468 > 61 62 Rb 0.20504505817832 0.77560342959293 0.24121938552146 85.468 > 61 63 Rb 0.20504505817832 0.27560342959293 0.74121938552146 85.468 > 61 64 Rb 0.20504505817832 0.77560342959293 0.74121938552146 85.468 > 61 65 Rb 0.00000000000000 0.42321151305234 0.37500000000000 85.468 > 65 66 Rb 0.00000000000000 0.92321151305234 0.37500000000000 85.468 > 65 67 Rb 0.00000000000000 0.42321151305234 0.87500000000000 85.468 > 65 68 Rb 0.00000000000000 0.92321151305234 0.87500000000000 85.468 > 65 69 Rb 0.00000000000000 0.07678848694766 0.12500000000000 85.468 > 69 70 Rb 0.00000000000000 0.57678848694766 0.12500000000000 85.468 > 69 71 Rb 0.00000000000000 0.07678848694766 0.62500000000000 85.468 > 69 72 Rb 0.00000000000000 0.57678848694766 0.62500000000000 85.468 > 69 73 Rb 0.70504505817831 0.47439657040707 0.49121938552146 85.468 > 49 74 Rb 0.70504505817831 0.97439657040707 0.49121938552146 85.468 > 49 75 Rb 0.70504505817831 0.47439657040707 0.99121938552146 85.468 > 49 76 Rb 0.70504505817831 0.97439657040707 0.99121938552146 85.468 > 49 77 Rb 0.29495494182169 0.47439657040707 0.25878061447854 85.468 > 53 78 Rb 0.29495494182169 0.97439657040707 0.25878061447854 85.468 > 53 79 Rb 0.29495494182169 0.47439657040707 0.75878061447854 85.468 > 53 80 Rb 0.29495494182169 0.97439657040707 0.75878061447854 85.468 > 53 81 Rb 0.29495494182169 0.02560342959293 0.00878061447854 85.468 > 57 82 Rb 0.29495494182169 0.52560342959293 0.00878061447854 85.468 > 57 83 Rb 0.29495494182169 0.02560342959293 0.50878061447854 85.468 > 57 84 Rb 0.29495494182169 0.52560342959293 0.50878061447854 85.468 > 57 85 Rb 0.70504505817831 0.02560342959293 0.24121938552146 85.468 > 61 86 Rb 0.70504505817831 0.52560342959293 0.24121938552146 85.468 > 61 87 Rb 0.70504505817831 0.02560342959293 0.74121938552146 85.468 > 61 88 Rb 0.70504505817831 0.52560342959293 0.74121938552146 85.468 > 61 89 Rb 0.50000000000000 0.17321151305234 0.37500000000000 85.468 > 65 90 Rb 0.50000000000000 0.67321151305234 0.37500000000000 85.468 > 65 91 Rb 0.50000000000000 0.17321151305234 0.87500000000000 85.468 > 65 92 Rb 0.50000000000000 0.67321151305234 0.87500000000000 85.468 > 65 93 Rb 0.50000000000000 0.32678848694766 0.12500000000000 85.468 > 69 94 Rb 0.50000000000000 0.82678848694766 0.12500000000000 85.468 > 69 95 Rb 0.50000000000000 0.32678848694766 0.62500000000000 85.468 > 69 96 Rb 0.50000000000000 0.82678848694766 0.62500000000000 85.468 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.3120133 0.0000000 -0.9213531 0.0000000 3.7731348 0.0000000 -0.9213470 0.0000000 4.3889371 -------------------------- Born effective charges -------------------------- 1 B 2.5046496 0.0000000 -2.0729536 0.0000000 -0.9512899 0.0000000 -2.0758646 0.0000000 0.3568168 2 B 2.5046496 0.0000000 -2.0729536 0.0000000 -0.9512899 0.0000000 -2.0758646 0.0000000 0.3568168 3 P -2.8957901 -0.1035247 0.9862257 -0.0276595 -1.2224400 -0.0071477 0.9842224 0.0241939 -1.8723080 4 P -2.8957901 0.1035247 0.9862257 0.0276595 -1.2224400 0.0071477 0.9842224 -0.0241939 -1.8723080 5 P -2.8957901 0.1035247 0.9862257 0.0276595 -1.2224400 0.0071477 0.9842224 -0.0241939 -1.8723080 6 P -2.8957901 -0.1035247 0.9862257 -0.0276595 -1.2224400 -0.0071477 0.9842224 0.0241939 -1.8723080 7 Rb 0.9882954 0.0595477 0.1134709 0.0532081 1.1483210 0.0671747 0.0935069 0.0789625 1.0513442 8 Rb 0.9882954 -0.0595477 0.1134709 -0.0532081 1.1483210 -0.0671747 0.0935069 -0.0789625 1.0513442 9 Rb 0.9882954 0.0595477 0.1134709 0.0532081 1.1483210 0.0671747 0.0935069 0.0789625 1.0513442 10 Rb 0.9882954 -0.0595477 0.1134709 -0.0532081 1.1483210 -0.0671747 0.0935069 -0.0789625 1.0513442 11 Rb 1.3103399 0.0000000 -0.1264397 0.0000000 1.0995279 0.0000000 -0.0795941 0.0000000 1.2851109 12 Rb 1.3103399 0.0000000 -0.1264397 0.0000000 1.0995279 0.0000000 -0.0795941 0.0000000 1.2851109 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xyy) -0.00000001 (xyy) -0.00000001 (xyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.57, Number of G-points: 311, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/114) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 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 1.401 ( 0.000 0.000 0.000) 0.000 1.422 ( 0.000 0.000 0.000) 0.000 1.443 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.677 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 1.939 ( 0.000 0.000 0.000) 0.000 2.093 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 0.000) 0.000 2.335 ( 0.000 0.000 0.000) 0.000 2.451 ( 0.000 0.000 0.000) 0.000 2.498 ( 0.000 0.000 0.000) 0.000 2.663 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 3.026 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.328 ( 0.000 0.000 0.000) 0.000 3.595 ( 0.000 0.000 0.000) 0.000 3.649 ( 0.000 0.000 0.000) 0.000 3.687 ( 0.000 0.000 0.000) 0.000 3.690 ( 0.000 0.000 0.000) 0.000 3.778 ( 0.000 0.000 0.000) 0.000 4.050 ( 0.000 0.000 0.000) 0.000 10.829 ( 0.000 0.000 0.000) 0.000 10.911 ( 0.000 0.000 0.000) 0.000 11.173 ( 0.000 0.000 0.000) 0.000 11.256 ( 0.000 0.000 0.000) 0.000 14.608 ( 0.000 0.000 0.000) 0.000 14.620 ( 0.000 0.000 0.000) 0.000 33.228 ( 0.000 0.000 0.000) 0.000 33.365 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/114) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.201 ( 4.879 -7.714 9.590) 13.239 0.278 ( 5.104 -13.724 5.161) 15.525 0.623 ( 15.923 -23.421 14.947) 32.023 1.292 ( -10.323 1.229 4.931) 11.506 1.378 ( -3.370 0.952 0.477) 3.534 1.554 ( 1.664 0.994 -2.150) 2.894 1.576 ( 8.303 -0.851 -2.514) 8.717 1.690 ( 1.168 0.023 -0.547) 1.290 1.815 ( -4.513 2.341 -5.102) 7.202 1.884 ( -0.326 3.456 -2.507) 4.282 1.960 ( -1.806 -3.057 -1.639) 3.910 2.051 ( 1.542 3.883 0.317) 4.190 2.105 ( 0.620 2.589 4.122) 4.907 2.143 ( 0.013 0.633 4.040) 4.089 2.409 ( 2.286 3.892 -1.601) 4.789 2.478 ( -0.063 0.222 -2.698) 2.708 2.556 ( 9.857 0.409 -6.377) 11.747 2.694 ( -1.245 -4.066 -1.754) 4.600 2.799 ( 4.210 6.189 -7.947) 10.917 3.019 ( 0.224 1.310 -0.259) 1.354 3.047 ( 2.578 2.032 -0.267) 3.293 3.323 ( -3.744 -0.522 -1.516) 4.073 3.618 ( 0.915 0.351 -0.895) 1.327 3.649 ( 2.818 2.657 0.330) 3.887 3.686 ( -0.427 -1.015 -1.337) 1.732 3.736 ( 3.199 1.788 2.892) 4.669 4.035 ( -0.944 -0.597 -3.866) 4.024 4.682 ( -30.586 -13.842 29.177) 44.479 10.835 ( 0.625 -0.060 0.597) 0.867 10.953 ( -4.057 -3.964 -1.514) 5.871 11.176 ( 0.360 0.052 0.488) 0.609 11.289 ( -0.424 1.863 3.924) 4.365 14.613 ( 0.196 0.021 1.158) 1.175 14.620 ( 0.414 -0.045 -1.003) 1.086 33.391 ( 0.819 -1.081 4.570) 4.767 33.556 ( 35.851 18.420 -43.298) 59.155 ======================= Grid point 2 (3/114) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 8.217 -7.629 8.874) 14.299 0.558 ( 5.764 -13.257 4.716) 15.205 1.112 ( -0.042 -7.381 6.992) 10.167 1.241 ( 2.723 -7.539 8.099) 11.395 1.314 ( -2.381 -1.571 3.360) 4.408 1.503 ( -3.099 2.192 -3.071) 4.883 1.642 ( -4.887 4.255 -3.313) 7.277 1.688 ( 6.819 0.156 -2.887) 7.407 1.703 ( -0.164 1.000 -2.944) 3.113 1.824 ( -0.278 3.056 -1.537) 3.432 1.977 ( -0.159 -2.560 -1.110) 2.795 2.060 ( 2.655 0.632 1.027) 2.916 2.093 ( 1.884 4.362 4.111) 6.283 2.148 ( -0.793 0.455 3.856) 3.963 2.391 ( 2.762 2.301 -0.957) 3.721 2.454 ( 0.242 1.425 -2.806) 3.156 2.617 ( 3.287 -0.073 -2.569) 4.172 2.683 ( -3.780 0.809 -8.940) 9.740 2.756 ( 0.925 -1.067 0.766) 1.607 2.985 ( -0.842 2.505 -2.501) 3.639 3.054 ( 3.628 2.998 0.493) 4.733 3.265 ( -4.413 -0.102 -1.837) 4.781 3.585 ( -0.155 2.845 -0.653) 2.923 3.677 ( -0.237 -1.327 -0.688) 1.513 3.693 ( 3.259 0.487 0.522) 3.336 3.770 ( 1.923 0.680 0.992) 2.268 4.031 ( 1.975 -2.629 -6.230) 7.045 4.581 ( -19.502 -3.315 16.741) 25.915 10.852 ( 1.131 -0.059 1.156) 1.618 10.943 ( -2.274 -1.761 -1.594) 3.288 11.185 ( 0.720 0.046 0.911) 1.162 11.273 ( -0.919 0.880 0.704) 1.454 14.619 ( 0.309 0.073 -0.098) 0.333 14.625 ( 0.507 -0.057 0.320) 0.602 33.452 ( 0.755 -1.370 8.098) 8.248 33.566 ( 15.963 6.423 -22.870) 28.620 ======================= Grid point 3 (4/114) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 10.576 -6.921 6.679) 14.295 0.829 ( 6.211 -11.363 3.725) 13.475 1.083 ( -5.095 -0.356 3.672) 6.290 1.164 ( -6.536 4.525 -1.912) 8.176 1.379 ( -5.909 4.931 -2.500) 8.092 1.471 ( -2.019 1.722 -2.512) 3.653 1.645 ( -1.631 1.217 -0.517) 2.100 1.708 ( 3.390 -3.376 2.840) 5.564 1.747 ( 6.927 -7.450 5.698) 11.660 1.819 ( 3.260 -0.228 -0.921) 3.395 2.012 ( -0.537 -3.362 -1.102) 3.578 2.058 ( 1.053 3.263 3.816) 5.130 2.090 ( 2.153 2.417 -1.881) 3.744 2.158 ( -0.252 0.105 3.859) 3.869 2.395 ( 0.859 2.111 -2.519) 3.397 2.420 ( -0.644 1.314 -1.642) 2.200 2.585 ( -1.231 -0.269 -5.885) 6.019 2.639 ( 2.364 0.159 -1.495) 2.802 2.771 ( -2.804 -0.192 2.093) 3.504 2.908 ( -1.205 3.333 -4.380) 5.635 3.069 ( 3.595 2.440 1.630) 4.640 3.192 ( -4.621 0.046 -2.778) 5.392 3.553 ( 0.564 1.363 -1.526) 2.122 3.675 ( -1.183 -0.664 0.342) 1.399 3.742 ( 3.348 0.451 0.022) 3.379 3.774 ( -0.190 0.215 0.539) 0.610 4.112 ( 7.758 -4.108 -6.865) 11.144 4.431 ( -15.857 1.162 12.101) 19.981 10.877 ( 1.454 0.068 1.595) 2.160 10.926 ( -1.805 -0.891 -1.799) 2.700 11.202 ( 1.029 -0.045 1.167) 1.557 11.250 ( -1.178 0.481 -0.586) 1.400 14.621 ( 0.380 -0.022 -0.737) 0.829 14.633 ( 0.159 0.062 0.894) 0.910 33.515 ( -0.449 -0.772 9.754) 9.795 33.573 ( 7.994 1.992 -15.383) 17.450 ======================= Grid point 4 (5/114) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 0.000 -0.000 0.000) 0.000 0.990 ( -0.000 -0.000 -0.000) 0.000 1.012 ( 0.000 -0.000 0.000) 0.000 1.057 ( -0.000 -0.000 -0.000) 0.000 1.259 ( 0.000 -0.000 0.000) 0.000 1.430 ( 0.000 -0.000 0.000) 0.000 1.614 ( 0.000 -0.000 0.000) 0.000 1.704 ( 0.000 -0.000 0.000) 0.000 1.847 ( 0.000 -0.000 0.000) 0.000 1.973 ( -0.000 -0.000 -0.000) 0.000 2.019 ( 0.000 -0.000 -0.000) 0.000 2.064 ( 0.000 -0.000 -0.000) 0.000 2.085 ( -0.000 0.000 -0.000) 0.000 2.142 ( 0.000 -0.000 0.000) 0.000 2.342 ( 0.000 -0.000 0.000) 0.000 2.399 ( -0.000 -0.000 0.000) 0.000 2.596 ( 0.000 -0.000 -0.000) 0.000 2.680 ( 0.000 -0.000 0.000) 0.000 2.709 ( -0.000 0.000 0.000) 0.000 2.863 ( 0.000 -0.000 0.000) 0.000 3.090 ( -0.000 -0.000 0.000) 0.000 3.141 ( 0.000 -0.000 0.000) 0.000 3.545 ( 0.000 -0.000 0.000) 0.000 3.672 ( 0.000 -0.000 0.000) 0.000 3.756 ( 0.000 -0.000 -0.000) 0.000 3.777 ( -0.000 -0.000 0.000) 0.000 4.257 ( 0.000 -0.000 -0.000) 0.000 4.267 ( -0.000 -0.000 0.000) 0.000 10.902 ( -0.000 -0.000 -0.000) 0.000 10.904 ( 0.000 0.000 0.000) 0.000 11.224 ( 0.000 -0.000 0.000) 0.000 11.225 ( -0.000 -0.000 -0.000) 0.000 14.622 ( -0.000 -0.000 0.000) 0.000 14.636 ( 0.000 -0.000 -0.000) 0.000 33.545 ( -0.000 -0.000 0.000) 0.000 33.572 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 10 (6/114) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( 11.521 -0.000 12.951) 17.334 0.508 ( 14.295 -0.000 11.783) 18.525 0.756 ( 20.112 -0.000 19.899) 28.293 1.193 ( -8.893 0.000 5.476) 10.443 1.351 ( -3.641 0.000 1.071) 3.795 1.551 ( -0.170 0.000 -1.933) 1.940 1.670 ( 7.373 -0.000 -5.333) 9.100 1.711 ( 1.637 -0.000 -1.134) 1.991 1.727 ( -5.603 0.000 -6.458) 8.550 1.869 ( -3.411 0.000 -0.436) 3.439 1.913 ( -0.116 0.000 -3.532) 3.534 2.101 ( -1.507 0.000 0.102) 1.511 2.115 ( 0.022 -0.000 3.567) 3.567 2.197 ( 3.080 -0.000 1.003) 3.239 2.463 ( 1.690 -0.000 1.405) 2.198 2.469 ( 3.251 -0.000 -5.834) 6.678 2.619 ( 3.326 -0.000 -2.044) 3.904 2.629 ( 0.635 -0.000 -9.035) 9.057 2.814 ( -5.184 0.000 -3.009) 5.994 2.984 ( -2.088 0.000 -2.105) 2.965 3.111 ( 3.784 -0.000 -2.055) 4.306 3.263 ( -4.470 0.000 -0.227) 4.475 3.650 ( 2.730 -0.000 1.720) 3.227 3.656 ( -1.139 0.000 -2.248) 2.520 3.726 ( 5.061 -0.000 -1.425) 5.258 3.773 ( -0.938 0.000 -1.449) 1.726 3.984 ( -1.859 0.000 -5.746) 6.039 4.437 ( -17.074 0.000 34.257) 38.276 10.852 ( 1.219 -0.000 1.081) 1.629 10.901 ( -0.310 0.000 -1.125) 1.167 11.186 ( 0.671 -0.000 0.901) 1.123 11.292 ( -2.333 0.000 1.912) 3.016 14.623 ( 1.243 -0.000 -2.906) 3.161 14.625 ( 0.255 -0.000 2.218) 2.233 33.431 ( 1.304 -0.000 8.376) 8.477 33.758 ( 12.390 -0.000 -41.199) 43.022 ======================= Grid point 11 (7/114) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 15.774 -4.372 9.445) 18.899 0.686 ( 13.344 5.266 12.233) 18.853 1.090 ( -1.317 0.405 6.252) 6.402 1.224 ( 5.404 -8.666 7.819) 12.862 1.312 ( 2.442 -1.577 7.361) 7.914 1.513 ( -0.085 3.940 -3.027) 4.970 1.584 ( -5.741 0.928 -5.811) 8.221 1.704 ( 0.299 2.026 -1.869) 2.772 1.752 ( 3.432 -1.698 -2.930) 4.821 1.816 ( -3.525 0.612 -1.495) 3.877 1.903 ( -1.763 -2.620 -2.108) 3.797 2.078 ( -0.270 0.324 -1.312) 1.378 2.140 ( 0.376 -0.930 2.621) 2.806 2.224 ( 4.482 3.040 -0.325) 5.425 2.461 ( -0.028 2.270 -1.194) 2.565 2.474 ( 3.378 2.444 -2.550) 4.887 2.598 ( -0.878 0.109 -9.478) 9.519 2.641 ( 1.593 -0.109 -2.657) 3.100 2.736 ( -4.196 -0.810 2.747) 5.080 2.948 ( -2.464 -0.349 -4.091) 4.788 3.140 ( 3.560 1.814 -0.072) 3.997 3.195 ( -4.959 -0.011 -1.364) 5.143 3.615 ( -1.059 1.829 -2.940) 3.620 3.686 ( 2.061 1.733 2.459) 3.647 3.738 ( 0.674 -0.266 -0.677) 0.992 3.783 ( 1.445 0.721 -1.710) 2.352 3.977 ( 1.899 -4.873 -5.039) 7.262 4.390 ( -15.971 -2.705 21.575) 26.979 10.877 ( 1.635 -0.009 1.456) 2.189 10.896 ( -0.757 -0.918 -1.566) 1.967 11.202 ( 0.918 0.006 1.183) 1.497 11.264 ( -1.943 0.430 0.031) 1.990 14.623 ( 1.320 0.182 -3.276) 3.536 14.638 ( -0.068 0.147 2.732) 2.737 33.497 ( 0.778 -0.397 10.594) 10.630 33.680 ( 7.613 4.127 -25.814) 27.228 ======================= Grid point 12 (8/114) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 8.815 0.871 10.224) 13.527 0.910 ( 18.341 -3.347 4.804) 19.253 1.074 ( 0.176 1.341 2.954) 3.249 1.157 ( -4.473 5.846 -0.285) 7.367 1.412 ( -0.814 6.870 -2.557) 7.376 1.447 ( -1.661 0.585 -2.936) 3.424 1.645 ( -1.163 0.861 1.638) 2.186 1.716 ( 5.198 -5.924 4.142) 8.904 1.756 ( -1.281 -1.649 -0.077) 2.090 1.787 ( -0.232 -4.069 1.714) 4.421 1.924 ( -1.139 -4.989 -3.252) 6.063 2.064 ( 0.100 0.620 -1.844) 1.948 2.157 ( 0.038 0.102 -1.242) 1.247 2.242 ( 5.094 4.671 1.533) 7.079 2.413 ( -2.053 4.019 1.133) 4.653 2.425 ( -1.241 1.562 -5.784) 6.118 2.556 ( 2.647 -0.339 -5.771) 6.358 2.663 ( 2.897 -0.670 -1.748) 3.449 2.724 ( -4.716 -1.662 3.578) 6.149 2.879 ( -2.703 1.658 -5.428) 6.286 3.106 ( -4.963 0.746 -1.769) 5.321 3.174 ( 3.873 1.940 0.861) 4.416 3.565 ( -0.897 1.086 -2.327) 2.720 3.694 ( 0.504 0.526 1.903) 2.037 3.743 ( 0.149 0.317 -3.122) 3.141 3.771 ( -0.880 0.172 1.919) 2.118 4.110 ( 7.870 -7.313 -4.735) 11.741 4.297 ( -14.409 -0.448 14.575) 20.500 10.887 ( -0.989 -0.652 -1.753) 2.115 10.908 ( 1.848 0.044 1.679) 2.498 11.221 ( 1.030 -0.042 1.254) 1.624 11.233 ( -1.637 0.337 -0.860) 1.880 14.622 ( 1.102 0.089 -3.066) 3.260 14.644 ( -0.499 0.398 2.720) 2.794 33.551 ( -1.051 0.320 10.603) 10.659 33.610 ( 4.451 2.411 -16.846) 17.590 ======================= Grid point 13 (9/114) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -4.497 5.670 1.541) 7.399 1.053 ( 2.817 2.923 -1.529) 4.338 1.107 ( 6.578 1.852 3.561) 7.706 1.173 ( 12.299 3.263 1.364) 12.798 1.318 ( 4.862 3.866 -0.302) 6.219 1.426 ( 0.193 -0.504 0.437) 0.694 1.615 ( 0.492 0.039 -0.978) 1.096 1.695 ( -2.586 0.051 0.870) 2.729 1.758 ( -5.091 -3.422 -1.685) 6.361 1.935 ( -2.176 -4.600 -1.118) 5.210 1.969 ( -0.886 -1.751 -0.522) 2.031 2.051 ( 0.580 -0.288 -1.578) 1.706 2.124 ( -2.544 2.807 -1.358) 4.024 2.182 ( 0.863 5.031 -5.789) 7.718 2.371 ( 0.557 1.716 4.064) 4.446 2.417 ( 3.740 0.146 0.620) 3.794 2.592 ( 2.288 -1.734 -2.318) 3.690 2.654 ( -5.914 2.466 2.863) 7.018 2.730 ( 4.071 -2.481 -1.258) 4.930 2.816 ( -2.675 -1.686 -2.188) 3.845 3.030 ( -4.574 -0.654 -1.871) 4.985 3.212 ( 4.618 1.726 2.184) 5.392 3.542 ( -0.817 -0.198 -0.602) 1.034 3.703 ( -1.412 -1.081 1.184) 2.136 3.722 ( 0.469 1.870 0.319) 1.954 3.760 ( -2.076 -0.844 -0.429) 2.281 4.182 ( -11.090 1.042 9.881) 14.890 4.313 ( 11.442 -7.145 -6.097) 14.803 10.872 ( -1.022 -0.269 -1.637) 1.948 10.939 ( 1.935 0.176 1.697) 2.580 11.205 ( -1.299 0.158 -1.103) 1.712 11.241 ( 0.941 -0.135 1.027) 1.399 14.620 ( 0.734 -0.035 -2.533) 2.637 14.642 ( -0.662 0.554 2.177) 2.342 33.539 ( -0.474 1.406 -4.912) 5.131 33.578 ( -1.733 1.285 3.834) 4.399 ======================= Grid point 14 (10/114) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -3.754 10.188 -2.916) 11.243 0.963 ( 0.231 12.635 -1.565) 12.733 1.180 ( 6.541 2.901 -1.476) 7.306 1.229 ( 6.650 0.262 4.432) 7.996 1.461 ( 11.237 -1.285 -0.451) 11.319 1.476 ( 2.052 -3.067 2.436) 4.421 1.648 ( -2.796 -2.477 0.381) 3.754 1.670 ( -0.896 0.030 -0.645) 1.104 1.722 ( -2.897 1.793 -1.026) 3.558 1.794 ( -6.429 8.796 -2.975) 11.294 1.925 ( -3.810 -2.561 -4.509) 6.435 2.057 ( 1.053 -1.178 -4.185) 4.474 2.062 ( -3.594 0.542 1.206) 3.829 2.135 ( -0.865 -0.107 -5.064) 5.138 2.371 ( -1.072 0.251 0.329) 1.149 2.452 ( 2.102 3.026 0.917) 3.797 2.603 ( -3.455 -1.380 5.822) 6.910 2.638 ( 3.501 -1.349 2.787) 4.673 2.786 ( 0.967 -0.260 -2.464) 2.659 2.851 ( -0.837 -6.202 2.584) 6.770 2.989 ( -3.379 -1.906 -1.084) 4.028 3.271 ( 4.901 0.572 2.074) 5.352 3.538 ( -1.007 -1.010 0.337) 1.465 3.671 ( -5.138 -0.754 0.849) 5.262 3.724 ( 1.363 1.089 1.427) 2.254 3.748 ( -0.202 -0.451 -2.103) 2.160 4.088 ( -6.478 1.268 6.944) 9.581 4.532 ( 12.980 -5.979 -7.190) 15.997 10.854 ( -0.877 0.012 -1.239) 1.518 10.970 ( 2.064 0.343 1.501) 2.575 11.185 ( -0.875 -0.007 -0.923) 1.272 11.258 ( 0.563 -0.233 0.436) 0.750 14.617 ( 0.362 -0.079 -1.955) 1.990 14.635 ( -0.456 0.597 1.464) 1.645 33.483 ( -2.481 1.149 -2.999) 4.058 33.531 ( -5.420 2.216 5.819) 8.255 ======================= Grid point 15 (11/114) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( -0.338 11.818 -2.967) 12.189 0.757 ( 0.973 17.376 1.242) 17.447 1.232 ( 5.404 7.089 -2.534) 9.267 1.287 ( -1.413 8.286 -2.151) 8.676 1.374 ( 1.318 5.964 -4.514) 7.595 1.546 ( 2.144 0.350 1.559) 2.674 1.580 ( -8.175 -0.704 1.519) 8.345 1.656 ( 6.014 -4.401 0.164) 7.454 1.730 ( 0.417 -0.629 3.491) 3.571 1.785 ( 0.319 -3.258 2.545) 4.147 1.912 ( -0.861 -4.732 -4.392) 6.513 1.997 ( -5.343 -0.319 1.054) 5.455 2.075 ( 1.050 0.009 -2.393) 2.613 2.100 ( -1.324 -2.169 -5.677) 6.220 2.351 ( -1.085 -0.227 -1.556) 1.911 2.451 ( 0.467 0.179 1.776) 1.845 2.583 ( -4.476 0.642 4.430) 6.330 2.723 ( 0.512 -1.114 2.941) 3.187 2.790 ( 2.926 0.984 1.543) 3.451 2.915 ( -2.390 -4.884 0.345) 5.448 2.985 ( -1.635 -2.980 -0.463) 3.430 3.329 ( 3.307 0.657 1.274) 3.604 3.559 ( 0.444 -3.146 -0.584) 3.231 3.620 ( -3.775 -0.343 0.640) 3.845 3.717 ( -1.736 0.309 -0.891) 1.975 3.743 ( 1.358 1.612 0.255) 2.123 4.052 ( -1.767 0.309 4.142) 4.514 4.738 ( 11.954 -4.817 -6.507) 14.438 10.838 ( -0.527 0.134 -0.649) 0.847 11.000 ( 2.268 0.310 1.132) 2.554 11.173 ( -0.423 -0.102 -0.505) 0.667 11.265 ( -0.120 -0.223 -0.416) 0.487 14.612 ( 0.029 -0.020 -1.157) 1.157 14.629 ( 0.009 0.539 0.653) 0.846 33.402 ( -9.725 1.561 7.396) 12.317 33.447 ( -2.172 2.770 -1.710) 3.913 ======================= Grid point 16 (12/114) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( -0.000 12.383 0.000) 12.383 0.532 ( -0.000 18.640 0.000) 18.640 0.833 ( -0.000 29.434 0.000) 29.434 1.333 ( 0.000 -2.818 -0.000) 2.818 1.424 ( 0.000 -1.324 -0.000) 1.324 1.486 ( -0.000 1.783 0.000) 1.783 1.557 ( -0.000 0.638 0.000) 0.638 1.697 ( -0.000 1.120 0.000) 1.120 1.805 ( 0.000 -4.711 -0.000) 4.711 1.847 ( 0.000 -3.492 -0.000) 3.492 1.979 ( 0.000 -3.025 -0.000) 3.025 1.986 ( 0.000 -5.910 -0.000) 5.910 2.049 ( -0.000 0.586 0.000) 0.586 2.130 ( 0.000 -2.519 -0.000) 2.519 2.328 ( 0.000 -0.012 -0.000) 0.012 2.470 ( 0.000 -1.261 -0.000) 1.261 2.526 ( -0.000 3.216 0.000) 3.216 2.725 ( -0.000 0.220 0.000) 0.220 2.797 ( -0.000 3.330 0.000) 3.330 2.961 ( 0.000 -4.493 -0.000) 4.493 3.012 ( 0.000 -2.468 -0.000) 2.468 3.352 ( 0.000 -0.402 -0.000) 0.402 3.593 ( 0.000 -0.556 -0.000) 0.556 3.620 ( 0.000 -3.070 -0.000) 3.070 3.679 ( -0.000 1.567 0.000) 1.567 3.732 ( -0.000 1.715 0.000) 1.715 4.054 ( -0.000 0.038 0.000) 0.038 4.887 ( 0.000 -4.735 -0.000) 4.735 10.831 ( -0.000 0.128 0.000) 0.128 11.026 ( 0.000 -0.345 -0.000) 0.345 11.171 ( 0.000 -0.109 -0.000) 0.109 11.259 ( -0.000 0.156 0.000) 0.156 14.609 ( -0.000 0.029 0.000) 0.029 14.626 ( -0.000 0.385 0.000) 0.385 33.284 ( -0.000 3.889 0.000) 3.889 33.397 ( -0.000 2.119 0.000) 2.119 ======================= Grid point 19 (13/114) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 19.577 -0.000 8.267) 21.251 0.936 ( 8.416 -0.000 8.713) 12.114 1.139 ( 2.343 -0.000 5.892) 6.341 1.213 ( -1.245 0.000 0.601) 1.383 1.465 ( 13.101 -0.000 15.745) 20.483 1.475 ( -5.842 0.000 -5.464) 7.999 1.545 ( 1.540 -0.000 -2.622) 3.041 1.674 ( -7.004 0.000 -2.720) 7.514 1.727 ( 0.986 -0.000 -1.675) 1.943 1.791 ( 0.765 -0.000 -5.449) 5.503 1.846 ( -2.875 0.000 -0.901) 3.012 2.077 ( 0.778 -0.000 -1.368) 1.574 2.145 ( 0.517 -0.000 -0.259) 0.578 2.287 ( 2.900 -0.000 -1.434) 3.235 2.441 ( -1.932 0.000 -4.049) 4.487 2.511 ( -1.450 0.000 -0.366) 1.495 2.585 ( 4.884 -0.000 -11.553) 12.543 2.648 ( 0.769 -0.000 -1.241) 1.460 2.673 ( -5.413 0.000 6.464) 8.431 2.903 ( -0.517 0.000 -5.188) 5.213 3.117 ( -5.368 0.000 -1.835) 5.673 3.207 ( 4.542 -0.000 0.863) 4.623 3.582 ( -3.329 0.000 -3.404) 4.761 3.685 ( -2.215 0.000 -3.618) 4.242 3.739 ( -0.085 0.000 3.604) 3.605 3.885 ( 8.120 -0.000 0.569) 8.140 3.907 ( -0.360 0.000 -3.705) 3.722 4.281 ( -13.829 0.000 17.972) 22.677 10.876 ( -0.436 0.000 -1.616) 1.674 10.908 ( 1.887 -0.000 1.567) 2.453 11.221 ( 1.007 -0.000 1.287) 1.634 11.238 ( -1.975 0.000 -0.710) 2.099 14.624 ( 1.303 -0.000 -3.845) 4.060 14.651 ( -0.518 0.000 3.182) 3.224 33.557 ( 0.232 -0.000 11.184) 11.186 33.655 ( 3.264 -0.000 -20.834) 21.088 ======================= Grid point 20 (14/114) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 5.069 3.422 5.863) 8.472 1.129 ( 4.529 2.419 2.601) 5.755 1.165 ( 14.281 0.216 0.186) 14.283 1.214 ( 2.925 3.329 4.805) 6.536 1.400 ( -1.922 -1.025 -2.968) 3.681 1.498 ( 0.673 5.070 -1.063) 5.224 1.603 ( -4.758 -2.737 -0.889) 5.560 1.687 ( -0.348 -0.496 4.425) 4.467 1.721 ( 1.404 -0.865 -2.657) 3.127 1.813 ( -0.942 -5.495 -4.581) 7.216 1.834 ( 5.615 0.243 5.135) 7.613 2.070 ( -0.191 0.955 -1.147) 1.504 2.140 ( -0.914 -0.260 -3.033) 3.179 2.310 ( 0.169 -0.502 -0.389) 0.657 2.379 ( -2.440 1.478 -4.803) 5.586 2.471 ( 0.480 2.267 2.146) 3.158 2.578 ( 2.723 1.308 -5.092) 5.921 2.639 ( -4.403 -2.739 1.499) 5.397 2.684 ( 2.515 -0.583 -1.367) 2.921 2.866 ( 0.426 2.402 -4.844) 5.424 3.034 ( -4.894 0.953 -2.410) 5.537 3.269 ( 5.261 1.665 1.831) 5.814 3.517 ( -4.243 -1.159 -2.722) 5.173 3.658 ( -1.021 -1.171 -2.216) 2.707 3.736 ( -3.755 -0.663 3.161) 4.953 3.831 ( 1.470 5.366 -0.233) 5.569 4.081 ( 7.488 -8.413 -1.218) 11.329 4.188 ( -11.528 -0.264 12.035) 16.667 10.864 ( -0.496 -0.198 -1.532) 1.622 10.940 ( 1.861 -0.025 1.506) 2.394 11.209 ( -1.609 0.109 -1.030) 1.914 11.240 ( 0.939 -0.006 1.180) 1.508 14.621 ( 0.967 0.071 -3.310) 3.449 14.655 ( -0.763 0.292 2.824) 2.940 33.585 ( 0.679 1.448 -9.009) 9.150 33.605 ( -0.161 0.399 4.251) 4.273 ======================= Grid point 21 (15/114) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( -2.477 8.444 0.860) 8.842 1.132 ( 4.470 2.450 -2.482) 5.669 1.209 ( 1.576 1.372 2.991) 3.649 1.378 ( 3.289 1.810 2.730) 4.642 1.410 ( 11.426 -0.158 -3.035) 11.824 1.503 ( 6.911 3.554 3.054) 8.350 1.575 ( -4.369 -1.966 1.172) 4.932 1.658 ( 0.411 0.788 -2.705) 2.847 1.717 ( 0.354 1.220 1.003) 1.618 1.824 ( -1.934 -4.247 -4.418) 6.426 1.933 ( -1.409 -1.358 0.698) 2.078 2.041 ( -1.390 0.601 -0.737) 1.684 2.109 ( -1.539 0.012 -2.629) 3.046 2.208 ( -3.620 6.844 -4.217) 8.816 2.365 ( -1.086 -1.880 -1.316) 2.539 2.519 ( 3.117 -0.353 7.062) 7.728 2.596 ( 2.820 -1.400 -2.463) 3.998 2.629 ( -2.161 -0.675 3.653) 4.297 2.721 ( 2.854 -1.253 -4.498) 5.472 2.794 ( -0.386 4.327 -3.083) 5.327 2.952 ( -4.113 -0.169 -1.975) 4.565 3.312 ( 4.717 2.449 1.312) 5.475 3.488 ( -3.217 -2.828 -1.015) 4.402 3.660 ( -1.812 -0.683 1.779) 2.629 3.690 ( -4.904 -1.508 -0.329) 5.141 3.799 ( 1.848 2.948 1.000) 3.620 4.101 ( -8.618 -0.161 7.943) 11.721 4.305 ( 8.513 -9.584 -3.124) 13.194 10.853 ( -0.507 -0.059 -1.211) 1.314 10.971 ( 1.621 -0.110 1.256) 2.054 11.185 ( -1.092 0.047 -0.920) 1.429 11.256 ( 0.676 0.013 0.836) 1.075 14.616 ( 0.571 0.035 -2.349) 2.417 14.652 ( -0.606 0.514 1.964) 2.119 33.523 ( -0.041 1.425 -7.889) 8.017 33.602 ( -2.176 2.392 6.426) 7.193 ======================= Grid point 22 (16/114) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( -1.215 9.744 -0.522) 9.833 1.093 ( 1.091 5.554 -2.651) 6.250 1.258 ( 3.079 0.267 1.844) 3.599 1.396 ( 4.879 6.100 2.283) 8.138 1.469 ( 2.298 -1.605 1.451) 3.156 1.539 ( -5.073 -2.097 2.246) 5.931 1.604 ( 9.013 1.068 -3.343) 9.672 1.688 ( 1.712 -1.798 1.027) 2.687 1.733 ( 2.394 1.496 1.200) 3.067 1.816 ( -3.112 0.545 -2.603) 4.094 1.854 ( -1.932 4.380 -3.341) 5.838 2.004 ( -4.708 0.034 -0.164) 4.711 2.050 ( -1.433 3.462 -2.563) 4.539 2.079 ( -2.485 0.078 -4.085) 4.783 2.362 ( -0.703 -0.009 -0.606) 0.928 2.563 ( -2.539 -1.693 3.542) 4.675 2.580 ( 2.648 9.636 0.996) 10.043 2.668 ( 3.596 -3.556 1.090) 5.173 2.744 ( -2.176 -2.818 1.781) 3.982 2.790 ( 1.111 -3.767 -2.531) 4.672 2.919 ( -1.996 -1.640 -1.002) 2.771 3.356 ( 5.208 1.100 0.298) 5.331 3.481 ( -3.647 -2.430 0.544) 4.416 3.609 ( -4.899 -0.514 1.734) 5.222 3.697 ( 0.479 -1.608 -1.810) 2.468 3.796 ( 1.404 1.943 1.037) 2.612 4.048 ( -4.250 -0.480 4.106) 5.929 4.526 ( 6.353 -9.944 -2.729) 12.112 10.842 ( -0.354 0.110 -0.668) 0.764 10.997 ( 1.154 -0.296 0.787) 1.428 11.171 ( -0.526 -0.054 -0.521) 0.742 11.264 ( 0.265 0.098 0.328) 0.433 14.612 ( 0.211 0.024 -1.214) 1.232 14.646 ( -0.186 0.583 0.903) 1.091 33.467 ( -1.174 2.087 -2.364) 3.365 33.547 ( -2.404 4.243 2.816) 5.632 ======================= Grid point 23 (17/114) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( -0.000 10.790 0.000) 10.790 0.975 ( -0.000 12.366 0.000) 12.366 1.283 ( 0.000 -0.571 -0.000) 0.571 1.397 ( -0.000 0.803 0.000) 0.803 1.505 ( -0.000 1.213 0.000) 1.213 1.547 ( -0.000 18.753 0.000) 18.753 1.549 ( 0.000 -3.441 -0.000) 3.441 1.677 ( 0.000 -1.226 -0.000) 1.226 1.720 ( -0.000 0.488 0.000) 0.488 1.766 ( 0.000 -1.287 -0.000) 1.287 1.866 ( 0.000 -2.110 -0.000) 2.110 1.944 ( -0.000 0.193 0.000) 0.193 2.039 ( 0.000 -2.908 -0.000) 2.908 2.055 ( 0.000 -0.556 -0.000) 0.556 2.346 ( -0.000 1.015 0.000) 1.015 2.496 ( -0.000 4.760 0.000) 4.760 2.568 ( 0.000 -0.324 -0.000) 0.324 2.728 ( 0.000 -0.080 -0.000) 0.080 2.801 ( 0.000 -6.718 -0.000) 6.718 2.831 ( 0.000 -1.863 -0.000) 1.863 2.929 ( 0.000 -2.493 -0.000) 2.493 3.379 ( -0.000 2.216 0.000) 2.216 3.497 ( 0.000 -4.592 -0.000) 4.592 3.591 ( 0.000 -0.729 -0.000) 0.729 3.704 ( -0.000 0.040 0.000) 0.040 3.783 ( -0.000 1.926 0.000) 1.926 4.042 ( 0.000 -0.875 -0.000) 0.875 4.697 ( 0.000 -9.091 -0.000) 9.091 10.836 ( -0.000 0.173 0.000) 0.173 11.014 ( 0.000 -0.497 -0.000) 0.497 11.168 ( 0.000 -0.111 -0.000) 0.111 11.264 ( -0.000 0.210 0.000) 0.210 14.610 ( -0.000 0.044 0.000) 0.044 14.639 ( -0.000 0.569 0.000) 0.569 33.409 ( -0.000 4.139 0.000) 4.139 33.475 ( -0.000 3.941 0.000) 3.941 ======================= Grid point 28 (18/114) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 5.774 -0.000 0.296) 5.782 1.138 ( -3.346 0.000 0.674) 3.413 1.241 ( -4.302 0.000 -0.300) 4.313 1.363 ( 0.279 -0.000 -0.467) 0.544 1.407 ( 17.299 -0.000 -0.617) 17.310 1.529 ( -0.114 0.000 1.369) 1.374 1.570 ( 1.881 -0.000 0.262) 1.899 1.685 ( -2.227 0.000 -0.317) 2.249 1.743 ( 1.771 -0.000 -3.252) 3.703 1.747 ( 2.222 -0.000 4.117) 4.678 1.939 ( 3.072 -0.000 2.293) 3.834 2.068 ( -0.474 0.000 0.605) 0.768 2.086 ( -3.857 0.000 -5.080) 6.378 2.280 ( -0.376 0.000 -1.142) 1.202 2.353 ( -3.228 0.000 -3.264) 4.591 2.505 ( 3.273 -0.000 2.710) 4.249 2.548 ( -5.669 0.000 3.653) 6.744 2.617 ( 3.312 -0.000 -5.288) 6.239 2.695 ( 1.598 -0.000 -2.579) 3.034 2.868 ( -0.706 0.000 -3.154) 3.232 3.008 ( 1.077 -0.000 -2.699) 2.906 3.367 ( 5.895 -0.000 1.959) 6.212 3.431 ( -4.945 0.000 -1.291) 5.111 3.629 ( -0.324 0.000 -2.427) 2.448 3.676 ( -7.202 0.000 4.227) 8.351 3.868 ( -0.531 0.000 -2.167) 2.231 4.090 ( -6.656 0.000 9.452) 11.560 4.130 ( 5.444 -0.000 -0.445) 5.462 10.852 ( -0.303 0.000 -1.161) 1.200 10.969 ( 1.497 -0.000 1.146) 1.885 11.186 ( -1.206 0.000 -0.917) 1.515 11.256 ( 0.724 -0.000 0.916) 1.168 14.617 ( 0.610 -0.000 -2.532) 2.604 14.659 ( -0.735 0.000 2.173) 2.294 33.545 ( 0.406 -0.000 -10.289) 10.297 33.638 ( -1.077 0.000 7.553) 7.629 ======================= Grid point 29 (19/114) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -2.220 6.546 -0.353) 6.922 1.144 ( -3.120 -0.590 -2.638) 4.128 1.266 ( 6.369 -0.121 0.719) 6.410 1.373 ( -0.838 -1.442 1.561) 2.284 1.510 ( -0.302 0.652 -0.288) 0.774 1.564 ( 3.383 -3.155 -2.700) 5.356 1.646 ( 8.087 3.266 3.567) 9.423 1.651 ( -0.554 0.264 -1.695) 1.802 1.773 ( 3.128 1.681 2.246) 4.202 1.798 ( 2.663 0.587 0.320) 2.745 1.905 ( -2.808 1.349 -1.180) 3.331 2.003 ( -4.452 0.139 -2.292) 5.009 2.081 ( -0.225 -0.257 -0.293) 0.450 2.239 ( -3.557 5.602 -1.408) 6.784 2.308 ( -0.049 -3.211 -1.790) 3.677 2.505 ( -3.518 -2.351 1.661) 4.545 2.605 ( 1.800 -0.049 3.777) 4.184 2.633 ( 3.316 -2.189 0.445) 3.999 2.714 ( 1.834 -1.730 -4.945) 5.551 2.838 ( -0.915 0.721 -1.403) 1.824 2.970 ( 1.637 7.593 -1.506) 7.912 3.375 ( -1.515 -0.226 -0.818) 1.737 3.443 ( 3.558 0.317 1.212) 3.772 3.593 ( -7.472 -0.324 2.036) 7.751 3.639 ( 0.216 -2.382 -0.361) 2.419 3.843 ( 0.082 1.317 -0.469) 1.401 4.036 ( -4.934 -0.267 4.159) 6.459 4.262 ( 4.585 -7.308 -0.619) 8.649 10.844 ( -0.189 0.039 -0.639) 0.668 10.990 ( 0.870 -0.166 0.646) 1.097 11.170 ( -0.619 -0.008 -0.531) 0.816 11.267 ( 0.380 0.058 0.484) 0.618 14.613 ( 0.275 0.028 -1.319) 1.348 14.658 ( -0.397 0.248 1.120) 1.214 33.505 ( -0.013 0.676 -4.958) 5.004 33.640 ( -1.025 1.997 3.964) 4.556 ======================= Grid point 30 (20/114) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( -0.000 8.098 0.000) 8.098 1.120 ( -0.000 0.211 0.000) 0.211 1.304 ( -0.000 1.833 0.000) 1.833 1.417 ( 0.000 -4.376 -0.000) 4.376 1.493 ( -0.000 0.046 0.000) 0.046 1.575 ( -0.000 8.926 0.000) 8.926 1.643 ( 0.000 -4.836 -0.000) 4.836 1.670 ( -0.000 0.517 0.000) 0.517 1.798 ( -0.000 2.299 0.000) 2.299 1.808 ( -0.000 0.513 0.000) 0.513 1.869 ( -0.000 0.708 0.000) 0.708 1.951 ( -0.000 0.233 0.000) 0.233 2.066 ( -0.000 1.292 0.000) 1.292 2.118 ( -0.000 7.466 0.000) 7.466 2.342 ( 0.000 -2.067 -0.000) 2.067 2.526 ( 0.000 -2.664 -0.000) 2.664 2.628 ( 0.000 -3.291 -0.000) 3.291 2.723 ( 0.000 -3.693 -0.000) 3.693 2.727 ( 0.000 -0.858 -0.000) 0.858 2.764 ( -0.000 10.470 0.000) 10.470 2.895 ( -0.000 1.044 0.000) 1.044 3.389 ( 0.000 -2.958 -0.000) 2.958 3.454 ( -0.000 3.083 0.000) 3.083 3.550 ( 0.000 -2.178 -0.000) 2.178 3.676 ( 0.000 -2.129 -0.000) 2.129 3.828 ( -0.000 1.271 0.000) 1.271 4.019 ( 0.000 -0.622 -0.000) 0.622 4.417 ( 0.000 -10.482 -0.000) 10.482 10.840 ( -0.000 0.121 0.000) 0.121 11.002 ( 0.000 -0.365 -0.000) 0.365 11.165 ( 0.000 -0.050 -0.000) 0.050 11.269 ( -0.000 0.142 0.000) 0.142 14.611 ( -0.000 0.043 0.000) 0.043 14.653 ( -0.000 0.415 0.000) 0.415 33.478 ( -0.000 1.386 0.000) 1.386 33.599 ( -0.000 4.040 0.000) 4.040 ======================= Grid point 38 (21/114) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 0.000 -0.000 -0.000) 0.000 1.087 ( 0.000 -0.000 -0.000) 0.000 1.334 ( 0.000 -0.000 -0.000) 0.000 1.346 ( 0.000 -0.000 -0.000) 0.000 1.507 ( 0.000 -0.000 -0.000) 0.000 1.541 ( 0.000 -0.000 -0.000) 0.000 1.644 ( 0.000 -0.000 -0.000) 0.000 1.780 ( -0.000 0.000 0.000) 0.000 1.801 ( 0.000 -0.000 -0.000) 0.000 1.832 ( 0.000 -0.000 -0.000) 0.000 1.878 ( 0.000 -0.000 -0.000) 0.000 1.959 ( 0.000 -0.000 -0.000) 0.000 2.082 ( 0.000 -0.000 -0.000) 0.000 2.244 ( 0.000 -0.000 -0.000) 0.000 2.280 ( 0.000 -0.000 -0.000) 0.000 2.460 ( 0.000 -0.000 -0.000) 0.000 2.638 ( 0.000 -0.000 -0.000) 0.000 2.649 ( 0.000 -0.000 -0.000) 0.000 2.692 ( -0.000 0.000 0.000) 0.000 2.825 ( 0.000 -0.000 -0.000) 0.000 3.050 ( -0.000 0.000 0.000) 0.000 3.348 ( -0.000 0.000 0.000) 0.000 3.509 ( 0.000 -0.000 -0.000) 0.000 3.526 ( -0.000 0.000 0.000) 0.000 3.612 ( 0.000 -0.000 -0.000) 0.000 3.847 ( 0.000 -0.000 -0.000) 0.000 4.011 ( 0.000 -0.000 -0.000) 0.000 4.238 ( 0.000 -0.000 -0.000) 0.000 10.842 ( 0.000 -0.000 -0.000) 0.000 10.996 ( 0.000 -0.000 -0.000) 0.000 11.165 ( 0.000 -0.000 -0.000) 0.000 11.271 ( 0.000 -0.000 -0.000) 0.000 14.612 ( 0.000 -0.000 -0.000) 0.000 14.659 ( 0.000 -0.000 -0.000) 0.000 33.496 ( 0.000 -0.000 -0.000) 0.000 33.658 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 67 (22/114) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( 5.471 -0.000 18.396) 19.193 0.367 ( 0.865 -0.000 18.516) 18.537 0.623 ( 5.270 -0.000 31.813) 32.246 1.320 ( 12.455 -0.000 -6.763) 14.173 1.410 ( 0.210 -0.000 0.997) 1.019 1.490 ( 2.052 -0.000 -6.534) 6.849 1.514 ( -10.213 0.000 3.578) 10.822 1.683 ( 0.391 -0.000 0.155) 0.421 1.800 ( -4.152 0.000 -6.459) 7.679 1.866 ( -0.159 0.000 -3.549) 3.553 1.924 ( -1.233 0.000 -0.733) 1.434 2.101 ( 1.698 -0.000 1.174) 2.065 2.171 ( 3.410 -0.000 2.935) 4.499 2.174 ( -5.165 0.000 4.573) 6.899 2.348 ( 1.553 -0.000 -1.579) 2.215 2.412 ( -5.507 0.000 -3.787) 6.683 2.502 ( -2.152 0.000 -1.573) 2.666 2.576 ( -1.989 0.000 -8.319) 8.553 2.725 ( -1.440 0.000 1.666) 2.202 3.015 ( -1.120 0.000 -1.317) 1.728 3.074 ( -1.259 0.000 2.768) 3.041 3.316 ( 0.543 -0.000 -1.314) 1.422 3.599 ( -0.568 0.000 -0.051) 0.570 3.666 ( -0.985 0.000 1.582) 1.864 3.678 ( -1.942 0.000 -1.292) 2.333 3.759 ( 0.825 -0.000 -1.181) 1.440 4.133 ( -8.675 0.000 7.576) 11.518 4.760 ( 40.014 -0.000 -3.980) 40.211 10.834 ( 0.642 -0.000 0.496) 0.811 10.905 ( -0.624 0.000 -0.629) 0.886 11.185 ( 0.201 -0.000 1.253) 1.269 11.307 ( 4.964 -0.000 -0.681) 5.011 14.608 ( 1.653 -0.000 0.042) 1.653 14.619 ( -1.567 0.000 -0.126) 1.572 33.392 ( 5.937 -0.000 2.699) 6.521 33.641 ( -64.005 0.000 -1.250) 64.017 ======================= Grid point 68 (23/114) ======================= q-point: ( 0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 2.042 -2.252 14.440) 14.756 0.544 ( 6.391 -1.685 16.990) 18.231 1.021 ( 11.419 -14.707 24.086) 30.444 1.357 ( -1.069 3.382 0.450) 3.576 1.400 ( -6.999 -0.113 0.853) 7.051 1.442 ( 1.781 0.680 -7.144) 7.394 1.496 ( 6.067 -1.732 -4.896) 7.986 1.684 ( -1.647 1.113 -2.795) 3.430 1.700 ( -3.603 0.525 -4.043) 5.441 1.837 ( 0.726 2.271 -0.884) 2.543 1.926 ( -1.281 -2.588 -1.375) 3.198 2.090 ( 0.609 3.837 2.961) 4.884 2.169 ( 0.270 -1.904 0.221) 1.935 2.197 ( -2.350 0.105 2.302) 3.291 2.351 ( 0.483 0.836 -4.605) 4.705 2.449 ( -0.035 0.866 -1.046) 1.359 2.474 ( 9.353 0.718 -2.384) 9.679 2.555 ( -0.565 -3.047 -9.193) 9.701 2.756 ( 2.393 -0.452 2.450) 3.454 2.979 ( -1.844 0.718 -3.175) 3.741 3.075 ( 0.318 0.772 2.811) 2.932 3.295 ( -1.953 0.953 -1.391) 2.580 3.610 ( 1.665 1.158 -0.132) 2.033 3.641 ( -0.946 0.319 -1.384) 1.706 3.676 ( 0.785 -0.592 0.516) 1.111 3.760 ( 1.283 0.062 0.276) 1.314 4.033 ( -9.124 0.413 2.827) 9.561 4.922 ( -2.688 2.840 -1.239) 4.102 10.851 ( 1.188 -0.121 0.985) 1.548 10.910 ( -1.260 -2.174 -2.102) 3.276 11.196 ( 0.479 0.054 1.549) 1.623 11.315 ( -0.135 1.914 -1.122) 2.222 14.608 ( -0.639 -0.144 -0.739) 0.987 14.635 ( 1.910 0.010 1.139) 2.224 33.205 ( -6.217 -1.954 0.464) 6.534 33.503 ( 6.055 -0.735 7.105) 9.364 ======================= Grid point 69 (24/114) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 5.744 -3.921 8.436) 10.933 0.750 ( 6.776 -4.609 13.610) 15.887 1.224 ( -7.233 0.724 4.597) 8.601 1.290 ( -3.845 4.132 -0.474) 5.664 1.375 ( 0.203 1.882 -9.270) 9.461 1.465 ( -0.391 -3.620 1.710) 4.022 1.604 ( 9.277 -4.663 0.761) 10.410 1.648 ( 2.263 -3.922 1.731) 4.848 1.674 ( 0.298 0.033 1.565) 1.593 1.807 ( -0.602 2.089 0.475) 2.225 1.943 ( -0.870 -3.068 -2.089) 3.812 2.067 ( -0.480 1.482 0.013) 1.558 2.157 ( -3.313 0.079 -0.028) 3.314 2.189 ( -0.022 -1.039 1.144) 1.546 2.346 ( 3.832 1.306 -3.165) 5.139 2.427 ( 0.339 0.481 -0.938) 1.108 2.477 ( -1.902 1.279 -9.280) 9.559 2.592 ( 4.083 -0.954 -0.398) 4.212 2.814 ( 1.837 -1.301 4.383) 4.927 2.909 ( -2.841 2.249 -4.727) 5.956 3.093 ( 2.359 1.548 3.313) 4.352 3.230 ( -3.996 1.464 -1.549) 4.529 3.558 ( -1.369 2.881 -1.668) 3.599 3.672 ( 2.396 -0.315 0.004) 2.417 3.707 ( 2.567 -0.512 0.539) 2.673 3.787 ( -0.515 -1.457 1.015) 1.849 3.947 ( -2.079 -0.502 -2.806) 3.528 4.782 ( -10.721 3.772 3.815) 11.989 10.877 ( 1.523 -0.179 1.364) 2.052 10.904 ( -1.558 -1.387 -2.202) 3.033 11.211 ( 0.730 0.044 1.680) 1.832 11.274 ( -1.526 1.290 -0.713) 2.122 14.596 ( -0.821 -0.232 -1.041) 1.346 14.665 ( 1.402 0.179 2.178) 2.596 33.245 ( 6.342 -2.519 -9.392) 11.609 33.628 ( 4.363 -0.890 9.996) 10.943 ======================= Grid point 70 (25/114) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 9.370 -3.118 2.678) 10.232 0.969 ( 5.730 -6.168 10.212) 13.235 1.105 ( -8.179 3.801 -1.986) 9.236 1.153 ( -6.744 3.745 0.436) 7.726 1.293 ( -1.370 4.066 -4.678) 6.348 1.438 ( -0.954 -0.423 -1.050) 1.480 1.597 ( -1.569 2.337 -2.854) 4.008 1.694 ( 3.737 0.255 -3.048) 4.829 1.781 ( 0.970 -0.677 -2.286) 2.574 1.937 ( 3.335 -6.186 4.585) 8.391 1.973 ( 0.239 -4.472 -0.734) 4.538 2.047 ( -0.387 -1.767 1.063) 2.099 2.111 ( -1.730 1.592 0.367) 2.379 2.193 ( -2.443 1.937 -1.934) 3.669 2.327 ( 0.933 2.436 -2.194) 3.409 2.431 ( -0.012 0.259 1.243) 1.269 2.469 ( 4.467 -4.977 -2.518) 7.146 2.632 ( 0.832 -0.563 0.158) 1.017 2.813 ( -2.650 2.473 -3.379) 4.956 2.868 ( -0.601 -1.643 5.015) 5.312 3.118 ( 1.505 1.887 2.919) 3.787 3.154 ( -2.585 0.485 -0.534) 2.684 3.514 ( 0.754 1.146 -2.105) 2.513 3.686 ( 0.349 1.065 0.822) 1.389 3.740 ( 0.024 -1.248 -0.693) 1.427 3.796 ( -0.137 -0.661 1.892) 2.009 3.981 ( 7.298 -1.268 -6.611) 9.929 4.592 ( -11.739 5.085 4.346) 13.511 10.888 ( -1.448 -0.762 -2.024) 2.603 10.907 ( 1.600 -0.067 1.520) 2.208 11.230 ( 0.847 -0.007 1.624) 1.832 11.236 ( -1.568 0.691 -0.841) 1.909 14.585 ( -0.314 -0.318 -1.590) 1.652 14.685 ( 0.230 0.320 2.909) 2.935 33.309 ( 5.505 -2.055 -10.271) 11.833 33.733 ( 1.391 -1.151 11.398) 11.540 ======================= Grid point 71 (26/114) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -10.317 8.176 -5.085) 14.112 0.952 ( 8.434 -0.423 -2.427) 8.786 1.017 ( -6.315 4.773 -1.098) 7.991 1.136 ( 3.057 1.306 7.802) 8.481 1.240 ( 3.296 -3.180 -0.597) 4.619 1.465 ( 1.026 -2.408 2.678) 3.745 1.573 ( 1.571 -1.324 -3.762) 4.287 1.711 ( 1.269 -0.542 -0.531) 1.478 1.796 ( 0.125 -0.880 -4.663) 4.747 1.926 ( -3.947 5.465 -2.172) 7.083 1.990 ( -5.635 -0.214 -3.532) 6.654 2.015 ( -0.522 0.956 -4.215) 4.353 2.091 ( -1.501 -0.382 -0.788) 1.738 2.148 ( 0.109 -1.987 3.316) 3.867 2.365 ( 4.109 -1.255 0.386) 4.314 2.439 ( -2.962 -2.374 0.805) 3.880 2.560 ( 2.791 -0.970 -1.557) 3.340 2.660 ( 1.657 0.827 -2.809) 3.365 2.778 ( -0.597 -2.712 7.461) 7.961 2.912 ( -0.416 -3.205 4.324) 5.398 3.088 ( -3.070 -0.382 1.113) 3.288 3.183 ( 3.311 -0.007 2.855) 4.372 3.525 ( 1.988 -1.025 -1.761) 2.846 3.672 ( 0.729 1.670 -0.245) 1.838 3.751 ( -1.161 -2.127 -0.546) 2.484 3.801 ( -1.103 0.948 2.004) 2.477 4.076 ( 11.752 0.389 -9.711) 15.250 4.392 ( -10.137 5.583 4.729) 12.502 10.868 ( -1.260 -0.359 -1.713) 2.156 10.934 ( 1.542 0.295 1.375) 2.087 11.207 ( -1.296 0.291 -0.741) 1.521 11.248 ( 0.736 -0.059 1.315) 1.508 14.581 ( 0.296 -0.358 -1.979) 2.032 14.691 ( -1.125 0.198 3.259) 3.453 33.341 ( 3.508 -0.930 -9.299) 9.982 33.809 ( -2.364 -2.684 12.356) 12.864 ======================= Grid point 72 (27/114) ======================= q-point: (-0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( -8.960 8.993 -3.396) 13.142 0.821 ( -4.748 12.425 2.373) 13.511 1.006 ( 6.029 2.134 -3.587) 7.333 1.208 ( 5.876 -0.877 1.870) 6.229 1.381 ( 3.303 -3.788 -0.784) 5.086 1.492 ( -4.930 9.510 -2.317) 10.960 1.559 ( 1.692 -2.500 -0.537) 3.066 1.715 ( -1.330 -0.551 -0.190) 1.452 1.748 ( 0.918 -2.453 0.561) 2.679 1.811 ( -1.771 1.407 -0.380) 2.294 1.942 ( -1.291 -3.751 -6.662) 7.754 2.005 ( -2.060 -0.751 -2.074) 3.018 2.086 ( -0.374 -0.725 -1.373) 1.597 2.157 ( -3.527 -0.690 3.684) 5.147 2.396 ( -3.753 -1.100 -2.910) 4.874 2.448 ( 1.166 -3.705 0.545) 3.922 2.616 ( 1.210 0.710 -2.975) 3.289 2.646 ( 5.656 -1.219 1.341) 5.939 2.861 ( -1.250 -1.229 8.309) 8.492 2.978 ( -0.397 -3.192 2.861) 4.305 3.072 ( -3.237 -2.192 1.984) 4.384 3.241 ( 3.313 0.024 1.975) 3.857 3.556 ( -0.426 -2.283 -1.310) 2.666 3.669 ( 3.293 1.915 -0.742) 3.880 3.745 ( -3.945 -0.481 -0.027) 3.975 3.773 ( -1.744 -0.452 0.772) 1.960 4.173 ( 15.505 3.983 -12.528) 20.328 4.245 ( -5.565 4.151 6.548) 9.544 10.849 ( -0.954 -0.102 -1.225) 1.556 10.951 ( 1.479 0.869 0.840) 1.910 11.187 ( -0.886 0.037 -0.359) 0.957 11.262 ( 0.354 -0.057 0.735) 0.818 14.582 ( 0.658 -0.277 -1.981) 2.106 14.684 ( -2.275 -0.223 3.223) 3.952 33.338 ( 2.363 0.601 -7.842) 8.212 33.874 ( -6.870 -6.782 13.663) 16.729 ======================= Grid point 73 (28/114) ======================= q-point: (-0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( -3.974 8.507 5.776) 11.024 0.605 ( -3.096 14.869 7.941) 17.139 1.017 ( -4.961 16.364 -0.262) 17.101 1.094 ( 0.979 5.714 -6.301) 8.562 1.304 ( 5.182 -1.149 0.591) 5.341 1.512 ( 2.374 -1.653 -1.114) 3.100 1.641 ( 0.052 -3.739 -3.321) 5.001 1.720 ( -2.594 -1.101 0.698) 2.903 1.794 ( 0.119 -3.546 2.151) 4.149 1.826 ( 2.720 -2.499 0.570) 3.737 1.963 ( 1.242 1.932 -3.892) 4.519 1.985 ( -0.911 -5.873 -2.045) 6.285 2.076 ( -1.835 -1.117 -1.186) 2.454 2.135 ( -3.787 -0.985 5.047) 6.386 2.362 ( -3.358 -4.096 -4.589) 7.007 2.505 ( -1.193 -3.037 2.241) 3.958 2.603 ( 1.827 0.633 -4.253) 4.672 2.777 ( 5.325 -2.723 2.888) 6.642 2.831 ( -5.361 3.590 4.052) 7.619 2.994 ( -1.847 -1.655 -1.171) 2.743 3.074 ( -3.357 -2.550 2.338) 4.821 3.284 ( 3.103 0.486 -0.084) 3.142 3.569 ( -0.077 -2.240 -1.887) 2.930 3.681 ( -2.125 -0.207 -0.595) 2.217 3.705 ( 0.877 0.407 1.292) 1.613 3.753 ( -3.291 -0.513 -0.074) 3.331 4.189 ( -3.546 1.315 10.122) 10.805 4.256 ( 21.508 10.930 -13.976) 27.882 10.835 ( -0.519 0.033 -0.641) 0.826 10.956 ( 1.571 1.716 -0.153) 2.332 11.179 ( -0.459 -0.078 0.198) 0.506 11.265 ( -0.204 0.032 0.175) 0.270 14.586 ( 0.832 -0.103 -1.588) 1.796 14.670 ( -3.069 -0.738 2.695) 4.151 33.321 ( 2.741 1.455 -5.562) 6.369 33.960 ( -12.813 -15.256 14.190) 24.460 ======================= Grid point 74 (29/114) ======================= q-point: (-0.12 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.320 ( 0.300 6.541 16.031) 17.317 0.400 ( -6.801 13.068 8.796) 17.158 0.630 ( -5.318 19.709 18.987) 27.879 1.185 ( 11.401 -0.762 -6.202) 13.001 1.377 ( 3.773 -0.431 0.430) 3.822 1.512 ( -0.455 0.170 -4.830) 4.855 1.615 ( -7.282 -1.583 0.834) 7.499 1.694 ( -1.501 0.363 -0.617) 1.663 1.842 ( -0.020 -3.139 -3.114) 4.421 1.881 ( -2.373 -1.077 -2.302) 3.477 1.948 ( 3.019 1.951 -0.873) 3.699 2.062 ( 3.849 -1.914 0.264) 4.306 2.085 ( -1.089 -4.440 0.387) 4.588 2.154 ( -0.549 -1.712 7.348) 7.565 2.365 ( -4.517 -7.040 -6.554) 10.626 2.510 ( -3.441 -1.032 -0.084) 3.594 2.588 ( -0.894 2.180 -3.277) 4.036 2.672 ( -7.018 3.590 -3.660) 8.691 2.821 ( -4.501 0.075 -5.927) 7.443 3.007 ( 0.472 -2.192 0.101) 2.244 3.073 ( -2.168 -1.208 2.599) 3.594 3.308 ( 2.251 0.486 -1.868) 2.965 3.604 ( 0.688 -1.657 -1.185) 2.150 3.666 ( -1.556 -2.644 1.205) 3.296 3.707 ( -3.099 0.411 0.679) 3.199 3.725 ( 0.084 -1.167 1.055) 1.576 4.178 ( -5.299 -0.013 10.420) 11.690 4.341 ( 33.372 18.832 -3.215) 38.453 10.829 ( 0.032 0.057 -0.049) 0.082 10.940 ( 1.115 2.940 -1.521) 3.493 11.179 ( -0.095 -0.073 0.782) 0.791 11.263 ( 0.303 0.040 0.861) 0.914 14.593 ( 1.137 0.013 -0.894) 1.446 14.649 ( -3.378 -0.782 1.323) 3.711 33.329 ( 4.364 1.056 -1.955) 4.897 34.067 ( -26.609 -27.193 2.458) 38.125 ======================= Grid point 76 (30/114) ======================= q-point: ( 0.12 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 6.487 -0.000 10.872) 12.661 0.776 ( 11.081 -0.000 14.957) 18.615 1.199 ( 11.161 -0.000 23.881) 26.361 1.288 ( -8.387 0.000 4.203) 9.382 1.346 ( -0.871 0.000 -5.117) 5.190 1.474 ( 1.649 -0.000 -1.083) 1.972 1.526 ( 4.215 -0.000 -8.850) 9.802 1.604 ( -1.219 0.000 -7.326) 7.427 1.711 ( 0.599 -0.000 1.360) 1.486 1.852 ( -4.544 0.000 -1.553) 4.802 1.870 ( 0.962 -0.000 -0.718) 1.200 2.107 ( -3.599 0.000 1.102) 3.764 2.132 ( -1.791 0.000 -4.225) 4.589 2.185 ( 2.932 -0.000 -0.257) 2.943 2.363 ( 3.075 -0.000 -8.379) 8.925 2.441 ( -1.323 0.000 -5.492) 5.649 2.500 ( 1.824 -0.000 -0.735) 1.967 2.585 ( 4.783 -0.000 -0.453) 4.804 2.802 ( 1.364 -0.000 2.880) 3.186 2.927 ( -3.315 0.000 -3.674) 4.949 3.114 ( 2.902 -0.000 2.193) 3.638 3.258 ( -4.463 0.000 -0.264) 4.470 3.609 ( -1.538 0.000 -2.511) 2.945 3.672 ( 4.532 -0.000 1.003) 4.642 3.715 ( 4.568 -0.000 0.041) 4.568 3.734 ( -3.069 0.000 -1.640) 3.480 3.937 ( -5.881 0.000 -0.390) 5.894 4.828 ( -13.450 0.000 6.986) 15.156 10.874 ( 1.614 -0.000 1.229) 2.028 10.876 ( -0.677 0.000 -1.365) 1.523 11.212 ( 0.681 -0.000 1.680) 1.813 11.299 ( -2.508 0.000 -1.212) 2.786 14.592 ( -0.850 0.000 -0.906) 1.242 14.668 ( 1.636 -0.000 2.213) 2.752 33.215 ( 10.053 -0.000 -13.246) 16.629 33.616 ( 4.668 -0.000 10.951) 11.905 ======================= Grid point 77 (31/114) ======================= q-point: ( 0.25 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 12.157 -1.307 5.269) 13.314 0.945 ( 8.709 3.267 13.167) 16.121 1.186 ( -4.655 3.438 3.834) 6.942 1.261 ( -3.306 1.906 -3.052) 4.887 1.415 ( 2.685 2.026 -3.710) 5.008 1.440 ( -1.876 2.536 -2.424) 3.978 1.618 ( 3.370 -5.784 0.676) 6.728 1.655 ( 8.126 -5.709 2.985) 10.370 1.706 ( 0.970 1.003 3.679) 3.935 1.777 ( -5.386 -1.195 -2.606) 6.102 1.870 ( -2.156 -1.212 -0.996) 2.666 2.064 ( -0.927 1.362 -0.874) 1.865 2.104 ( -0.487 -1.148 -3.611) 3.820 2.229 ( 4.383 0.454 -1.567) 4.677 2.358 ( 1.911 -2.388 -9.067) 9.569 2.414 ( 0.158 2.216 -1.693) 2.793 2.483 ( -0.087 2.100 -2.020) 2.916 2.627 ( 1.887 0.429 1.184) 2.269 2.821 ( -2.421 -1.097 4.498) 5.225 2.863 ( -2.792 0.492 -3.755) 4.705 3.165 ( 3.348 1.122 2.589) 4.378 3.180 ( -5.639 0.693 -0.116) 5.683 3.564 ( -1.544 1.652 -2.395) 3.294 3.682 ( -2.613 -1.543 -2.511) 3.938 3.731 ( 3.438 1.450 1.227) 3.928 3.781 ( 3.513 0.002 0.566) 3.558 3.911 ( 1.139 -3.133 -2.601) 4.228 4.673 ( -14.198 1.165 7.413) 16.059 10.866 ( -0.748 -0.613 -1.548) 1.825 10.904 ( 1.824 -0.097 1.323) 2.256 11.230 ( 0.799 0.010 1.644) 1.828 11.256 ( -2.374 0.532 -0.976) 2.622 14.579 ( -0.334 -0.104 -1.428) 1.471 14.695 ( 0.590 0.251 2.940) 3.009 33.278 ( 9.088 -0.306 -14.442) 17.066 33.720 ( 1.870 -0.046 12.536) 12.675 ======================= Grid point 78 (32/114) ======================= q-point: ( 0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 14.383 -0.168 -0.572) 14.396 1.049 ( 2.280 -0.166 5.222) 5.701 1.084 ( -4.329 6.927 -0.358) 8.176 1.169 ( 1.939 4.983 2.568) 5.931 1.367 ( 2.000 5.336 -0.441) 5.715 1.418 ( 0.912 -0.890 -0.494) 1.367 1.624 ( -0.564 4.378 -1.814) 4.772 1.676 ( -0.883 -5.049 -6.639) 8.387 1.716 ( -2.441 -0.578 -2.664) 3.659 1.849 ( -3.248 -4.229 -3.263) 6.251 1.943 ( 3.134 -5.356 5.661) 8.400 2.050 ( 0.738 0.131 2.119) 2.247 2.096 ( -0.157 -0.317 -2.441) 2.466 2.232 ( 0.646 5.256 -4.459) 6.923 2.360 ( 1.978 0.550 -2.506) 3.239 2.419 ( 0.642 -2.760 -2.487) 3.771 2.482 ( 4.425 -0.708 3.779) 5.861 2.637 ( 0.614 0.140 -0.868) 1.072 2.796 ( -1.220 0.347 -2.229) 2.565 2.827 ( -5.081 -1.222 5.330) 7.465 3.088 ( -6.043 0.178 0.320) 6.054 3.211 ( 4.099 1.857 2.462) 5.130 3.519 ( -0.758 0.358 -2.325) 2.471 3.673 ( -1.750 -2.903 -2.628) 4.289 3.742 ( 2.599 2.863 1.521) 4.155 3.812 ( 0.063 0.159 2.088) 2.095 4.012 ( 7.836 -4.626 -5.349) 10.555 4.497 ( -13.658 2.231 5.927) 15.054 10.856 ( -0.733 -0.452 -1.456) 1.692 10.936 ( 1.798 -0.082 1.205) 2.166 11.217 ( -1.815 0.403 -0.803) 2.026 11.248 ( 0.734 0.006 1.435) 1.612 14.573 ( 0.338 -0.187 -1.820) 1.861 14.703 ( -0.746 0.547 3.089) 3.225 33.321 ( 6.530 -0.375 -11.543) 13.267 33.782 ( -1.747 0.152 12.185) 12.311 ======================= Grid point 79 (33/114) ======================= q-point: (-0.50 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -4.341 10.646 -2.183) 11.702 1.006 ( 1.680 3.513 -3.550) 5.269 1.132 ( 10.212 3.434 -0.565) 10.789 1.244 ( 6.790 -3.427 2.681) 8.065 1.327 ( 3.815 8.196 4.773) 10.223 1.466 ( 2.213 -1.142 2.692) 3.667 1.574 ( 2.307 0.492 -3.085) 3.883 1.687 ( -4.077 -4.422 -2.824) 6.645 1.706 ( 0.690 -1.835 -3.159) 3.718 1.853 ( -3.383 -4.698 -4.802) 7.522 1.940 ( -3.193 3.274 -2.034) 5.005 2.025 ( -2.385 5.815 -2.220) 6.665 2.100 ( -0.175 0.200 -0.787) 0.831 2.140 ( -1.916 0.550 2.538) 3.227 2.366 ( -0.780 -0.277 -3.588) 3.682 2.438 ( 4.838 1.638 -1.562) 5.341 2.576 ( 2.463 -0.989 1.127) 2.884 2.683 ( 2.768 -0.327 -2.827) 3.970 2.764 ( -2.290 -2.403 8.298) 8.937 2.847 ( -2.640 -5.362 4.697) 7.602 3.028 ( -5.150 -1.449 1.504) 5.557 3.250 ( 3.720 1.217 1.490) 4.188 3.512 ( -0.305 -1.442 -2.067) 2.538 3.684 ( -0.153 -1.954 -1.737) 2.619 3.745 ( 1.886 2.210 1.004) 3.074 3.790 ( -3.938 0.799 2.320) 4.640 4.171 ( 12.407 -3.700 -8.151) 15.299 4.327 ( -11.107 1.986 5.216) 12.430 10.845 ( -0.565 -0.167 -1.091) 1.240 10.964 ( 1.646 0.082 0.774) 1.821 11.190 ( -1.200 0.163 -0.434) 1.286 11.262 ( 0.440 0.035 1.035) 1.126 14.575 ( 0.842 -0.216 -1.831) 2.027 14.692 ( -1.750 0.647 2.700) 3.282 33.348 ( 4.757 0.161 -8.399) 9.654 33.788 ( -6.120 -0.239 11.197) 12.762 ======================= Grid point 80 (34/114) ======================= q-point: (-0.38 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -0.495 11.722 2.253) 11.947 0.947 ( 2.005 7.570 -0.457) 7.844 1.149 ( 5.334 6.414 -1.245) 8.435 1.319 ( 5.682 3.478 1.891) 6.925 1.408 ( 7.939 -2.852 -1.178) 8.518 1.524 ( 0.934 -3.084 1.118) 3.411 1.587 ( 0.769 8.402 -1.848) 8.637 1.667 ( -4.353 -2.217 -0.004) 4.886 1.725 ( 1.947 -1.081 -2.195) 3.127 1.801 ( -3.045 2.356 1.094) 4.003 1.827 ( -2.672 -2.293 -3.977) 5.312 1.958 ( 0.077 -0.653 -3.609) 3.668 2.087 ( -1.914 -0.075 -0.423) 1.961 2.118 ( -4.006 -0.256 4.327) 5.903 2.327 ( -1.182 0.751 -4.197) 4.425 2.459 ( 2.666 1.431 -0.592) 3.083 2.621 ( 0.294 -0.547 -2.572) 2.646 2.696 ( 4.364 -1.987 1.562) 5.043 2.828 ( -4.381 -3.615 6.125) 8.353 2.918 ( -2.087 -4.191 3.617) 5.917 3.006 ( -3.781 -2.371 2.833) 5.286 3.291 ( 3.447 0.268 0.022) 3.457 3.516 ( -0.722 -1.507 -2.033) 2.631 3.692 ( -3.049 0.193 0.735) 3.142 3.711 ( -1.897 -0.307 -1.606) 2.505 3.757 ( 0.432 1.437 1.511) 2.129 4.212 ( -7.448 0.162 5.884) 9.493 4.362 ( 16.595 -1.876 -9.550) 19.238 10.836 ( -0.264 0.055 -0.542) 0.606 10.983 ( 1.532 0.351 -0.097) 1.575 11.177 ( -0.607 -0.036 0.110) 0.618 11.267 ( 0.003 0.124 0.559) 0.573 14.582 ( 1.103 -0.129 -1.452) 1.828 14.669 ( -2.100 0.542 1.906) 2.887 33.362 ( 4.102 1.239 -5.432) 6.919 33.738 ( -11.795 -1.969 10.592) 15.974 ======================= Grid point 81 (35/114) ======================= q-point: (-0.25 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 1.014 10.553 8.701) 13.715 0.814 ( -1.449 14.576 3.842) 15.143 1.166 ( 7.486 0.793 -6.176) 9.737 1.271 ( -0.693 21.177 5.039) 21.779 1.381 ( 4.494 2.047 2.618) 5.590 1.527 ( 1.923 0.875 -2.698) 3.426 1.564 ( -2.781 -2.490 -2.881) 4.715 1.657 ( -1.803 -3.143 -1.460) 3.906 1.772 ( -0.187 -1.415 -0.615) 1.554 1.782 ( 0.059 -4.185 -1.155) 4.342 1.887 ( 1.206 -5.175 2.077) 5.705 1.982 ( 3.327 -1.084 -2.247) 4.159 2.046 ( -2.616 -0.590 0.553) 2.738 2.114 ( -1.271 -0.756 5.971) 6.151 2.294 ( 0.896 0.575 -3.557) 3.713 2.467 ( -0.771 -0.699 -0.513) 1.160 2.608 ( -0.642 -0.348 -3.401) 3.478 2.736 ( -6.600 0.238 1.762) 6.835 2.857 ( 1.616 -0.601 2.362) 2.924 2.913 ( -3.850 -2.864 -0.737) 4.855 3.015 ( -2.502 -2.698 3.418) 5.023 3.320 ( 2.176 0.720 -2.012) 3.050 3.537 ( 1.479 -2.906 -1.140) 3.454 3.631 ( -4.059 -0.517 0.116) 4.094 3.706 ( -0.864 0.001 0.084) 0.868 3.747 ( 0.238 1.402 -0.224) 1.440 4.164 ( -6.668 -1.187 7.548) 10.141 4.571 ( 19.965 -0.366 -9.753) 22.223 10.832 ( 0.159 0.173 0.062) 0.242 10.991 ( 1.302 0.723 -1.697) 2.258 11.175 ( -0.118 -0.134 0.709) 0.731 11.266 ( -0.110 0.154 0.457) 0.495 14.593 ( 1.296 0.020 -0.790) 1.518 14.644 ( -1.758 0.405 0.837) 1.988 33.376 ( 4.619 1.985 -2.066) 5.436 33.630 ( -19.720 -4.609 10.297) 22.719 ======================= Grid point 82 (36/114) ======================= q-point: (-0.12 0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( -1.853 7.848 13.101) 15.383 0.569 ( -2.683 16.021 6.337) 17.436 1.046 ( 6.685 21.488 17.833) 28.714 1.271 ( 7.419 -2.470 -5.169) 9.374 1.429 ( 3.562 0.530 0.339) 3.617 1.484 ( -2.517 0.565 -4.975) 5.604 1.513 ( -4.950 -0.107 -0.028) 4.951 1.675 ( 0.896 -1.123 -2.586) 2.958 1.774 ( -4.467 -3.760 -5.547) 8.054 1.809 ( -0.913 -1.415 0.318) 1.714 1.960 ( -0.678 -1.152 -0.734) 1.525 2.005 ( 0.957 -3.260 2.847) 4.433 2.126 ( 7.160 -1.484 0.992) 7.379 2.157 ( -0.089 -1.699 6.684) 6.897 2.315 ( 5.367 -0.026 -0.653) 5.407 2.442 ( -3.176 -0.798 -3.102) 4.511 2.531 ( -8.252 2.189 -1.554) 8.678 2.640 ( -0.375 1.705 -7.231) 7.438 2.787 ( -3.420 3.696 -0.505) 5.061 2.969 ( -0.095 -3.743 -0.138) 3.747 3.046 ( -0.721 -2.214 3.122) 3.895 3.313 ( -0.200 0.046 -2.887) 2.894 3.586 ( 0.725 -0.682 -0.580) 1.152 3.632 ( -0.712 -3.906 0.583) 4.013 3.689 ( -0.037 1.498 0.618) 1.621 3.730 ( 0.515 0.612 0.066) 0.802 4.119 ( -8.357 -1.026 6.311) 10.523 4.796 ( 17.157 -1.977 -7.553) 18.850 10.837 ( 0.665 0.192 0.593) 0.912 10.971 ( -0.317 1.807 -3.597) 4.038 11.183 ( 0.234 -0.125 1.224) 1.252 11.277 ( 1.220 -0.901 0.724) 1.681 14.609 ( 1.622 0.068 0.076) 1.626 14.622 ( -0.874 0.346 -0.243) 0.971 33.415 ( -0.787 0.322 3.745) 3.841 33.431 ( -19.849 -1.819 7.465) 21.284 ======================= Grid point 85 (37/114) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 15.675 -0.000 0.944) 15.704 1.062 ( 0.872 -0.000 3.383) 3.493 1.225 ( -1.770 0.000 -0.891) 1.981 1.266 ( 4.110 -0.000 6.622) 7.793 1.410 ( -3.763 0.000 -0.800) 3.847 1.455 ( 3.329 -0.000 -4.110) 5.290 1.552 ( -1.219 0.000 -10.585) 10.655 1.669 ( -2.829 0.000 -6.363) 6.964 1.725 ( 0.003 -0.000 2.829) 2.829 1.773 ( 2.826 -0.000 10.845) 11.208 1.865 ( 3.282 -0.000 4.876) 5.878 2.071 ( 0.624 -0.000 -4.805) 4.845 2.081 ( 0.359 -0.000 1.518) 1.560 2.273 ( 1.770 -0.000 -1.019) 2.042 2.320 ( 3.556 -0.000 -9.452) 10.099 2.442 ( 1.924 -0.000 -2.020) 2.789 2.469 ( -0.630 0.000 -3.219) 3.280 2.666 ( 1.179 -0.000 3.027) 3.249 2.780 ( -5.924 0.000 4.685) 7.552 2.824 ( -0.273 0.000 -3.005) 3.017 3.092 ( -7.073 0.000 -0.384) 7.084 3.246 ( 4.930 -0.000 2.866) 5.702 3.531 ( -3.383 0.000 -2.153) 4.010 3.620 ( -1.395 0.000 -2.784) 3.114 3.797 ( 0.997 -0.000 2.460) 2.655 3.861 ( -0.713 0.000 -1.614) 1.765 3.873 ( 8.657 -0.000 -1.617) 8.807 4.525 ( -14.710 0.000 6.964) 16.275 10.849 ( -0.366 0.000 -1.221) 1.274 10.934 ( 1.857 -0.000 1.103) 2.160 11.224 ( -2.165 0.000 -0.859) 2.329 11.248 ( 0.746 -0.000 1.454) 1.634 14.571 ( 0.382 -0.000 -1.841) 1.881 14.712 ( -0.620 0.000 3.147) 3.208 33.318 ( 7.553 -0.000 -13.190) 15.199 33.788 ( -1.179 0.000 12.739) 12.793 ======================= Grid point 86 (38/114) ======================= q-point: ( 0.38 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 1.997 1.844 -0.865) 2.853 1.111 ( 4.314 2.312 -3.257) 5.879 1.181 ( 9.257 3.855 -0.009) 10.028 1.266 ( -2.600 2.877 -0.167) 3.881 1.388 ( 0.068 -1.955 1.358) 2.381 1.501 ( 5.197 -0.791 -0.634) 5.295 1.536 ( 2.169 -0.735 -3.002) 3.776 1.641 ( -0.574 -1.862 -4.920) 5.292 1.708 ( -0.488 1.170 -0.501) 1.363 1.787 ( -1.172 2.356 1.563) 3.061 1.959 ( 1.153 -0.279 4.294) 4.455 2.054 ( -0.751 -0.315 -2.523) 2.652 2.094 ( 0.349 0.239 2.799) 2.830 2.291 ( 0.037 5.793 -3.785) 6.920 2.307 ( -1.183 -5.156 -1.373) 5.465 2.441 ( 6.285 1.022 -6.055) 8.787 2.526 ( 3.748 -5.019 2.492) 6.742 2.676 ( 0.825 3.880 2.328) 4.599 2.720 ( -6.340 -3.077 4.443) 8.331 2.826 ( 1.411 1.672 0.130) 2.192 3.002 ( -6.169 -0.135 -0.267) 6.176 3.308 ( 4.439 2.218 1.812) 5.282 3.476 ( -3.220 -0.803 -1.801) 3.776 3.619 ( 0.211 -2.062 -1.411) 2.508 3.789 ( -2.844 0.422 1.855) 3.422 3.827 ( 0.124 2.090 -0.078) 2.095 4.027 ( 9.242 -5.152 -3.855) 11.262 4.360 ( -13.839 0.548 5.032) 14.736 10.841 ( -0.179 -0.100 -0.858) 0.882 10.962 ( 1.610 -0.087 0.712) 1.763 11.195 ( -1.531 0.111 -0.497) 1.613 11.263 ( 0.519 0.026 1.114) 1.229 14.571 ( 0.972 -0.068 -1.872) 2.110 14.709 ( -1.626 0.392 2.702) 3.178 33.351 ( 6.052 0.075 -9.378) 11.161 33.807 ( -4.256 0.793 11.032) 11.851 ======================= Grid point 87 (39/114) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( -2.264 7.920 0.025) 8.237 1.086 ( 2.883 4.292 -1.540) 5.395 1.233 ( 0.912 -0.939 -0.669) 1.470 1.332 ( 12.284 -0.607 -4.695) 13.165 1.426 ( 2.023 -0.200 1.798) 2.714 1.556 ( 0.001 -0.928 -2.819) 2.968 1.599 ( 1.234 4.731 3.880) 6.241 1.612 ( 3.866 -1.630 0.823) 4.276 1.701 ( 3.037 -0.176 -4.234) 5.214 1.754 ( -0.143 -0.456 -1.401) 1.481 1.932 ( -3.327 2.045 -0.071) 3.906 2.043 ( -1.534 -0.834 0.528) 1.824 2.098 ( -1.274 1.965 1.725) 2.909 2.154 ( -2.867 6.997 -0.390) 7.572 2.337 ( -0.401 -1.711 -1.881) 2.574 2.506 ( 6.733 -1.138 -5.351) 8.675 2.616 ( -1.555 1.912 -1.848) 3.081 2.676 ( 0.628 -6.357 3.696) 7.380 2.747 ( -0.014 1.970 5.565) 5.904 2.802 ( -0.135 0.577 4.608) 4.646 2.947 ( -4.248 -1.721 2.195) 5.082 3.321 ( 2.683 2.204 -0.453) 3.502 3.465 ( -0.877 -2.268 -1.436) 2.824 3.654 ( 0.462 -2.395 0.098) 2.441 3.723 ( -7.026 0.637 0.977) 7.123 3.809 ( 0.908 1.777 0.012) 1.996 4.189 ( -2.833 -3.378 -1.996) 4.840 4.241 ( 2.580 -3.843 -0.287) 4.637 10.837 ( 0.017 0.035 -0.356) 0.358 10.984 ( 1.173 -0.141 0.082) 1.184 11.177 ( -0.817 0.032 0.041) 0.819 11.271 ( 0.142 0.097 0.662) 0.684 14.579 ( 1.340 -0.079 -1.458) 1.982 14.688 ( -1.963 0.648 1.783) 2.730 33.385 ( 5.206 0.522 -5.313) 7.457 33.760 ( -7.289 2.025 8.520) 11.394 ======================= Grid point 88 (40/114) ======================= q-point: (-0.38 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( -1.090 8.772 4.113) 9.749 1.066 ( 3.723 3.748 -0.670) 5.325 1.247 ( 1.394 2.827 -1.876) 3.668 1.418 ( 2.129 2.017 -1.175) 3.159 1.478 ( 3.646 0.975 -0.695) 3.838 1.511 ( 4.658 -0.201 -4.496) 6.477 1.566 ( -5.030 -2.596 0.245) 5.666 1.719 ( 3.823 1.116 -0.350) 3.997 1.739 ( 0.703 -2.085 -3.214) 3.896 1.770 ( 4.596 1.338 2.091) 5.223 1.848 ( -0.821 4.867 2.777) 5.663 2.002 ( 1.390 6.057 0.555) 6.239 2.022 ( -4.741 -0.796 1.783) 5.127 2.107 ( -1.138 0.565 4.711) 4.879 2.335 ( 1.171 1.127 -1.866) 2.475 2.542 ( 3.083 4.247 -4.303) 6.787 2.570 ( -2.832 -1.004 -2.797) 4.105 2.721 ( -1.548 -0.862 0.091) 1.774 2.739 ( -0.614 -3.337 5.119) 6.141 2.859 ( -1.920 -2.851 4.713) 5.833 2.955 ( -1.972 -1.884 4.504) 5.265 3.340 ( 3.710 0.393 -1.815) 4.149 3.475 ( -0.922 -1.459 -1.424) 2.238 3.611 ( -7.534 -0.916 -0.792) 7.631 3.699 ( 1.363 -0.723 1.105) 1.898 3.792 ( 0.452 1.752 -1.247) 2.198 4.115 ( -7.850 -2.162 3.116) 8.718 4.441 ( 10.789 -7.784 -5.792) 14.510 10.837 ( 0.289 0.177 0.233) 0.412 10.996 ( 0.565 -0.149 -0.877) 1.054 11.172 ( -0.180 -0.074 0.641) 0.670 11.270 ( -0.213 0.159 0.252) 0.366 14.593 ( 1.511 0.001 -0.717) 1.673 14.661 ( -1.612 0.685 0.665) 1.874 33.421 ( 4.847 1.310 -1.465) 5.230 33.645 ( -9.757 3.320 5.941) 11.897 ======================= Grid point 89 (41/114) ======================= q-point: (-0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( -1.723 8.518 6.612) 10.920 1.004 ( -0.423 12.798 2.800) 13.108 1.215 ( 2.962 -0.278 -5.485) 6.240 1.388 ( -1.612 1.858 -0.417) 2.495 1.476 ( -1.200 -1.330 -2.509) 3.083 1.521 ( -3.271 -1.056 -2.925) 4.513 1.589 ( 4.708 3.188 -3.688) 6.777 1.648 ( -0.414 1.466 -1.948) 2.473 1.715 ( 1.052 9.069 6.634) 11.285 1.801 ( 0.229 -0.441 3.298) 3.336 1.905 ( 3.651 -1.929 2.355) 4.754 1.966 ( -1.418 0.109 2.805) 3.145 2.054 ( 4.883 -2.355 2.377) 5.920 2.136 ( 1.435 -0.516 6.014) 6.204 2.337 ( 3.350 1.389 -0.283) 3.638 2.470 ( -0.934 4.183 -3.030) 5.249 2.529 ( -3.888 -1.698 -4.528) 6.205 2.680 ( -3.617 0.734 -2.503) 4.459 2.820 ( -1.877 -4.581 1.750) 5.251 2.869 ( -0.401 -0.334 1.931) 2.001 2.978 ( -0.911 -1.954 4.463) 4.957 3.341 ( -0.174 2.067 -3.704) 4.245 3.506 ( 0.591 -4.643 0.716) 4.735 3.563 ( -1.039 -1.478 -2.312) 2.935 3.725 ( 1.509 0.702 0.867) 1.876 3.761 ( -0.214 1.509 -1.490) 2.131 4.070 ( -7.062 -2.511 3.265) 8.175 4.649 ( 7.397 -8.169 -4.887) 12.055 10.843 ( 0.653 0.243 0.794) 1.056 10.991 ( -0.462 0.085 -2.123) 2.175 11.179 ( 0.290 -0.124 1.174) 1.216 11.266 ( -0.240 -0.080 0.094) 0.270 14.612 ( 1.592 0.092 0.193) 1.607 14.636 ( -0.995 0.561 -0.334) 1.190 33.447 ( -2.916 2.706 3.323) 5.184 33.498 ( -1.960 3.879 2.200) 4.871 ======================= Grid point 90 (42/114) ======================= q-point: (-0.12 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( -1.142 7.723 8.086) 11.240 0.800 ( 0.121 15.189 5.884) 16.289 1.250 ( -0.168 -3.672 -2.428) 4.405 1.309 ( -6.493 1.347 3.291) 7.403 1.451 ( -2.649 1.456 -8.376) 8.905 1.512 ( 3.940 -0.137 -3.602) 5.340 1.530 ( 3.402 5.763 3.400) 7.506 1.668 ( 2.072 4.268 4.352) 6.438 1.671 ( 0.534 0.609 -0.507) 0.955 1.787 ( -2.577 -1.049 2.760) 3.919 1.961 ( 1.246 -0.624 0.388) 1.447 2.018 ( 2.919 -1.177 3.459) 4.676 2.148 ( -0.250 -2.472 4.252) 4.925 2.198 ( 2.519 -0.282 3.607) 4.408 2.344 ( -2.356 1.180 -2.278) 3.483 2.420 ( 1.263 0.012 -0.861) 1.529 2.492 ( 2.379 -0.254 -5.600) 6.090 2.603 ( -1.307 1.643 -6.652) 6.976 2.805 ( -0.329 1.805 1.546) 2.399 2.906 ( -1.146 -3.760 -0.882) 4.029 3.030 ( 0.652 -2.245 4.034) 4.663 3.279 ( -2.961 0.359 -3.434) 4.549 3.546 ( -1.662 -3.106 -1.533) 3.842 3.619 ( 4.447 -1.507 0.155) 4.698 3.710 ( -0.511 1.347 -0.614) 1.566 3.767 ( 2.831 0.649 1.542) 3.288 4.014 ( -6.726 -1.130 0.545) 6.842 4.784 ( -1.256 -7.200 -1.695) 7.503 10.856 ( 1.088 0.236 1.196) 1.634 10.957 ( -1.691 0.952 -2.826) 3.428 11.194 ( 0.576 -0.101 1.533) 1.641 11.270 ( -0.314 -0.971 -0.118) 1.027 14.615 ( -0.775 0.362 -0.870) 1.220 14.635 ( 1.636 0.034 1.181) 2.018 33.306 ( -3.879 5.064 -1.132) 6.479 33.541 ( 5.529 1.916 5.952) 8.346 ======================= Grid point 94 (43/114) ======================= q-point: ( 0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( -0.167 0.000 -2.134) 2.140 1.141 ( -1.500 0.000 -0.677) 1.645 1.202 ( 0.128 -0.000 -3.333) 3.336 1.343 ( 10.869 -0.000 -4.601) 11.803 1.393 ( 1.196 -0.000 3.046) 3.272 1.523 ( 5.742 -0.000 -4.380) 7.222 1.542 ( -2.458 0.000 -0.895) 2.616 1.694 ( 8.995 -0.000 -1.851) 9.183 1.703 ( -0.340 0.000 2.265) 2.290 1.832 ( 0.975 -0.000 3.221) 3.366 1.974 ( -2.616 0.000 0.811) 2.739 2.004 ( -3.106 0.000 -2.191) 3.801 2.115 ( -0.432 0.000 3.838) 3.862 2.249 ( -0.765 0.000 -1.591) 1.765 2.327 ( -1.169 0.000 0.373) 1.227 2.516 ( 6.584 -0.000 -5.258) 8.426 2.521 ( 4.134 -0.000 -1.172) 4.297 2.610 ( -8.374 0.000 2.859) 8.849 2.754 ( 1.990 -0.000 9.057) 9.273 2.882 ( 1.417 -0.000 3.768) 4.025 2.944 ( -0.061 0.000 -3.451) 3.451 3.391 ( 3.990 -0.000 0.295) 4.000 3.411 ( -3.862 0.000 -1.133) 4.025 3.607 ( 0.787 -0.000 0.172) 0.805 3.728 ( -7.167 0.000 1.035) 7.241 3.836 ( -0.016 0.000 -1.070) 1.070 4.084 ( 6.455 -0.000 -3.984) 7.586 4.215 ( -10.292 0.000 3.211) 10.781 10.838 ( 0.149 -0.000 -0.248) 0.289 10.981 ( 1.086 -0.000 0.126) 1.094 11.178 ( -0.927 0.000 0.015) 0.927 11.272 ( 0.187 -0.000 0.673) 0.699 14.578 ( 1.426 -0.000 -1.505) 2.073 14.698 ( -2.062 0.000 1.821) 2.751 33.392 ( 5.659 -0.000 -5.369) 7.801 33.794 ( -5.935 0.000 8.368) 10.259 ======================= Grid point 95 (44/114) ======================= q-point: (-0.50 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( -0.863 5.006 0.452) 5.100 1.117 ( -1.622 0.114 -0.345) 1.662 1.256 ( 5.910 -0.448 -1.356) 6.080 1.401 ( 0.598 -0.462 -0.219) 0.787 1.459 ( 5.677 -2.058 -3.708) 7.086 1.512 ( -1.530 -0.510 -1.600) 2.272 1.590 ( 3.152 -1.932 -3.404) 5.025 1.714 ( 2.469 3.408 1.550) 4.485 1.775 ( 4.784 1.617 -1.795) 5.359 1.809 ( 1.300 3.539 0.470) 3.799 1.918 ( -2.045 1.196 2.418) 3.386 1.995 ( -2.544 -1.530 1.625) 3.384 2.114 ( -1.418 0.930 3.397) 3.797 2.213 ( -1.898 2.500 -0.271) 3.150 2.317 ( 1.340 0.261 2.176) 2.568 2.527 ( -3.725 -0.896 -2.496) 4.572 2.560 ( 2.039 -0.730 -1.273) 2.512 2.607 ( 1.529 -4.350 -1.170) 4.757 2.824 ( 0.728 0.536 9.558) 9.600 2.895 ( -1.879 -0.817 6.672) 6.980 2.930 ( 4.499 6.865 -2.168) 8.489 3.353 ( -0.815 0.871 -1.482) 1.903 3.439 ( 1.967 -1.184 -1.827) 2.934 3.603 ( -7.066 0.748 0.143) 7.107 3.656 ( -0.810 -2.397 0.896) 2.684 3.831 ( 0.559 0.889 -0.596) 1.208 4.062 ( -7.273 -1.637 -1.590) 7.623 4.231 ( 4.993 -5.426 -2.376) 7.747 10.841 ( 0.366 0.079 0.369) 0.526 10.991 ( 0.365 -0.136 -0.560) 0.682 11.171 ( -0.249 -0.014 0.612) 0.661 11.274 ( -0.213 0.065 0.178) 0.285 14.593 ( 1.669 -0.005 -0.728) 1.821 14.675 ( -1.892 0.301 0.683) 2.034 33.447 ( 5.537 0.496 -1.018) 5.652 33.729 ( -6.915 1.957 4.982) 8.745 ======================= Grid point 96 (45/114) ======================= q-point: (-0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( -1.124 6.962 2.267) 7.407 1.131 ( 3.439 -0.060 0.218) 3.446 1.285 ( -0.298 3.078 -0.898) 3.220 1.401 ( -2.273 -3.780 -1.608) 4.695 1.476 ( -1.113 0.538 -1.614) 2.033 1.547 ( 1.119 3.948 -3.437) 5.353 1.568 ( 2.730 1.040 -3.122) 4.276 1.706 ( -0.313 -0.062 0.066) 0.326 1.749 ( 0.471 0.387 -2.158) 2.243 1.838 ( 0.016 -1.555 0.286) 1.581 1.916 ( 1.132 1.823 4.853) 5.306 1.999 ( 1.146 0.142 4.389) 4.539 2.090 ( -0.407 2.529 2.681) 3.708 2.172 ( 1.662 4.117 4.777) 6.522 2.353 ( 1.576 -0.718 1.435) 2.249 2.488 ( -1.604 -0.667 -3.573) 3.973 2.586 ( -0.227 -1.181 -3.075) 3.302 2.651 ( -0.550 -1.916 -1.579) 2.543 2.820 ( -0.042 7.137 3.836) 8.103 2.858 ( -0.772 1.993 7.197) 7.508 2.941 ( -0.766 -1.306 4.914) 5.142 3.372 ( 3.759 -1.822 -1.694) 4.508 3.436 ( -3.931 1.519 -2.237) 4.772 3.512 ( -1.201 -1.895 -3.240) 3.941 3.707 ( 0.902 -2.164 2.534) 3.452 3.809 ( -0.100 1.990 -1.721) 2.633 4.001 ( -4.791 -2.149 -1.209) 5.388 4.386 ( 3.347 -10.109 -3.288) 11.145 10.849 ( 0.579 0.161 0.946) 1.121 10.988 ( -0.484 -0.181 -1.357) 1.452 11.177 ( 0.327 -0.052 1.152) 1.199 11.267 ( -0.544 0.069 -0.238) 0.598 14.614 ( 1.683 0.069 0.296) 1.711 14.649 ( -1.338 0.391 -0.402) 1.451 33.509 ( 4.727 1.631 2.957) 5.810 33.615 ( -5.865 3.838 1.433) 7.155 ======================= Grid point 97 (46/114) ======================= q-point: (-0.25 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -0.899 7.497 2.465) 7.943 1.160 ( 0.824 5.996 3.707) 7.097 1.184 ( -3.728 0.904 -4.346) 5.797 1.368 ( -7.464 4.091 -0.968) 8.567 1.437 ( -1.333 -0.199 -1.497) 2.014 1.479 ( 4.158 -0.779 -4.094) 5.887 1.577 ( -2.986 0.928 -3.638) 4.797 1.663 ( 2.063 1.257 -2.743) 3.655 1.762 ( -6.904 -1.780 2.708) 7.626 1.882 ( 3.082 -3.605 2.831) 5.523 1.930 ( 2.225 3.106 5.052) 6.334 2.042 ( 3.189 2.367 4.087) 5.699 2.087 ( 1.651 -0.137 1.562) 2.277 2.198 ( 2.735 1.165 6.235) 6.907 2.384 ( 0.640 0.792 2.464) 2.666 2.462 ( -0.962 -0.717 -6.052) 6.170 2.517 ( -0.650 5.256 -4.156) 6.732 2.643 ( 0.088 0.696 -1.687) 1.827 2.778 ( -0.979 0.431 4.536) 4.661 2.867 ( -1.690 -0.409 4.036) 4.394 2.979 ( 0.916 -1.370 4.765) 5.042 3.317 ( -4.807 2.268 -3.808) 6.539 3.464 ( 3.084 -2.677 -1.384) 4.312 3.558 ( 5.134 -2.572 -2.431) 6.235 3.741 ( -0.597 0.379 -0.223) 0.741 3.778 ( 0.448 0.379 1.313) 1.438 3.972 ( -2.601 -1.701 -2.745) 4.147 4.535 ( -1.219 -10.800 -1.844) 11.024 10.862 ( 0.863 0.156 1.392) 1.646 10.968 ( -1.373 0.062 -2.101) 2.510 11.191 ( 0.700 -0.052 1.522) 1.676 11.257 ( -0.736 -0.164 -0.492) 0.900 14.625 ( -0.858 0.367 -1.083) 1.430 14.638 ( 1.447 0.140 1.304) 1.953 33.456 ( -3.641 5.429 -1.466) 6.699 33.598 ( 4.947 1.986 5.602) 7.733 ======================= Grid point 98 (47/114) ======================= q-point: (-0.12 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 2.496 6.046 3.018) 7.204 1.020 ( -0.029 11.406 4.611) 12.303 1.161 ( -4.285 -3.144 -1.687) 5.576 1.216 ( -8.287 1.201 1.170) 8.455 1.373 ( -6.828 0.838 -6.412) 9.404 1.460 ( -2.181 -0.499 -1.382) 2.630 1.605 ( 4.852 -1.733 -4.198) 6.646 1.639 ( -0.664 -0.247 -1.494) 1.653 1.751 ( 0.473 -1.776 1.143) 2.165 1.935 ( 4.140 5.899 7.570) 10.452 1.976 ( 2.814 -1.210 0.345) 3.082 2.061 ( 1.933 1.909 2.178) 3.482 2.112 ( -2.658 -1.584 1.993) 3.680 2.240 ( 0.200 1.403 4.366) 4.590 2.324 ( -3.620 0.745 -4.313) 5.680 2.426 ( 0.434 0.054 -2.025) 2.072 2.484 ( 3.601 2.898 -3.111) 5.571 2.633 ( 1.168 1.770 0.972) 2.333 2.807 ( 0.636 -2.889 -1.639) 3.382 2.861 ( -1.710 0.317 4.272) 4.612 3.045 ( 2.329 -1.520 4.323) 5.141 3.217 ( -4.424 0.858 -3.258) 5.561 3.500 ( 1.180 -1.029 -2.799) 3.207 3.663 ( 4.402 -1.436 -0.625) 4.672 3.714 ( -0.130 0.167 1.038) 1.059 3.805 ( -0.169 -0.197 3.386) 3.395 3.952 ( 1.985 -0.263 -6.840) 7.127 4.612 ( -7.183 -8.605 1.026) 11.256 10.881 ( 1.237 0.097 1.603) 2.027 10.931 ( -1.838 0.567 -2.372) 3.054 11.210 ( 0.858 -0.017 1.671) 1.878 11.248 ( -1.042 -0.582 -0.682) 1.375 14.604 ( -0.680 0.362 -1.430) 1.624 14.662 ( 1.004 0.011 2.273) 2.485 33.348 ( 1.217 4.551 -6.170) 7.762 33.668 ( 4.016 2.003 9.041) 10.093 ======================= Grid point 103 (48/114) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( -0.807 0.000 0.163) 0.823 1.106 ( 3.812 -0.000 1.409) 4.064 1.313 ( 1.599 -0.000 -0.989) 1.880 1.356 ( -4.014 0.000 0.687) 4.072 1.493 ( 5.625 -0.000 -4.371) 7.123 1.510 ( 0.859 -0.000 0.172) 0.876 1.599 ( 2.374 -0.000 -3.539) 4.261 1.756 ( -2.633 0.000 -4.621) 5.319 1.786 ( -4.743 0.000 -0.119) 4.744 1.808 ( -1.058 0.000 -2.208) 2.449 1.937 ( 1.123 -0.000 5.091) 5.214 2.008 ( 3.530 -0.000 4.408) 5.647 2.115 ( -2.221 0.000 3.496) 4.141 2.218 ( 2.750 -0.000 0.159) 2.755 2.358 ( 0.061 -0.000 5.186) 5.186 2.474 ( -1.427 0.000 0.853) 1.662 2.535 ( -1.823 0.000 -3.740) 4.161 2.630 ( 4.041 -0.000 -0.810) 4.122 2.868 ( -4.154 0.000 10.082) 10.904 2.887 ( -0.216 0.000 4.955) 4.960 3.040 ( 2.872 -0.000 0.208) 2.879 3.342 ( 0.611 -0.000 -0.562) 0.830 3.447 ( 3.412 -0.000 -5.330) 6.329 3.514 ( -6.470 0.000 -2.029) 6.781 3.647 ( 0.616 -0.000 3.444) 3.499 3.854 ( 1.512 -0.000 0.826) 1.723 3.962 ( -3.410 0.000 -4.788) 5.878 4.211 ( 0.626 -0.000 -2.911) 2.977 10.851 ( 0.526 -0.000 0.998) 1.129 10.985 ( -0.471 0.000 -1.141) 1.234 11.176 ( 0.339 -0.000 1.151) 1.200 11.268 ( -0.594 0.000 -0.315) 0.672 14.615 ( 1.764 -0.000 0.330) 1.794 14.655 ( -1.489 0.000 -0.447) 1.555 33.532 ( 5.822 -0.000 3.428) 6.756 33.672 ( -6.257 0.000 1.232) 6.377 ======================= Grid point 104 (49/114) ======================= q-point: (-0.38 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 0.634 6.170 -0.112) 6.204 1.178 ( 3.729 0.244 -0.808) 3.823 1.241 ( -7.939 -1.374 -0.721) 8.089 1.372 ( 2.616 0.985 1.806) 3.328 1.486 ( -2.077 2.065 -2.667) 3.961 1.548 ( 0.248 -0.834 -2.561) 2.705 1.584 ( -1.372 1.868 -2.947) 3.749 1.652 ( -7.530 -5.284 -4.203) 10.114 1.739 ( -0.416 3.328 0.299) 3.367 1.794 ( 0.891 -1.993 0.147) 2.188 1.973 ( -0.556 1.611 5.504) 5.761 2.059 ( 1.623 1.416 3.401) 4.026 2.112 ( 0.471 -0.867 1.563) 1.848 2.264 ( 3.344 1.471 2.526) 4.441 2.378 ( 0.861 0.274 4.082) 4.180 2.478 ( 0.408 1.332 -1.943) 2.391 2.499 ( -2.292 -3.429 -3.029) 5.117 2.668 ( 1.786 0.933 1.804) 2.704 2.834 ( -5.396 -0.840 5.691) 7.888 2.932 ( 0.678 -0.793 6.828) 6.907 2.998 ( -0.237 7.738 2.481) 8.129 3.387 ( -2.243 1.140 -0.974) 2.698 3.399 ( 2.437 -0.810 -2.042) 3.281 3.509 ( 6.132 -0.819 -5.159) 8.055 3.692 ( -0.024 -2.558 4.064) 4.802 3.841 ( 0.421 3.805 -1.387) 4.072 3.932 ( 0.202 -1.503 -5.020) 5.244 4.244 ( -2.365 -8.552 -2.626) 9.253 10.864 ( 0.619 0.041 1.470) 1.596 10.968 ( -1.208 -0.050 -1.665) 2.057 11.191 ( 0.791 -0.006 1.520) 1.714 11.256 ( -0.884 0.004 -0.684) 1.117 14.633 ( -0.887 0.167 -1.340) 1.615 14.641 ( 1.515 0.077 1.497) 2.131 33.573 ( -4.324 2.731 -1.640) 5.371 33.634 ( 5.095 0.462 6.592) 8.344 ======================= Grid point 105 (50/114) ======================= q-point: (-0.25 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -2.109 6.375 -2.000) 7.006 1.124 ( -3.258 2.151 -3.127) 5.002 1.180 ( -6.346 0.520 0.459) 6.384 1.333 ( -7.026 2.004 -2.111) 7.605 1.456 ( -5.369 6.266 -2.140) 8.525 1.459 ( -2.059 -1.198 1.638) 2.891 1.550 ( 2.518 -1.416 -0.819) 3.003 1.639 ( -0.110 -1.770 -3.826) 4.217 1.717 ( 2.303 1.220 -0.058) 2.606 1.883 ( 2.334 -3.843 1.276) 4.674 1.938 ( -5.010 -2.187 2.868) 6.173 2.092 ( 0.719 -0.202 3.201) 3.287 2.127 ( 1.989 1.056 -0.540) 2.316 2.288 ( 2.644 2.359 3.574) 5.033 2.397 ( -3.851 3.631 -2.967) 6.067 2.426 ( 1.565 -0.691 1.731) 2.434 2.528 ( 2.639 -1.291 -4.252) 5.169 2.672 ( -0.049 1.151 2.684) 2.921 2.817 ( -3.908 -0.857 5.228) 6.584 2.888 ( 0.046 6.684 5.864) 8.892 3.013 ( 3.366 -0.863 4.450) 5.647 3.276 ( -4.344 2.896 -2.379) 5.738 3.496 ( 5.150 -0.133 -1.321) 5.318 3.593 ( 7.020 -2.444 -2.232) 7.761 3.731 ( -0.832 -0.286 1.112) 1.418 3.790 ( -0.399 1.039 1.071) 1.545 3.936 ( 2.952 -0.742 -7.888) 8.455 4.331 ( -5.094 -11.359 -0.438) 12.456 10.881 ( 0.788 -0.063 1.730) 1.902 10.939 ( -1.709 0.096 -2.033) 2.658 11.210 ( 1.007 0.031 1.640) 1.925 11.240 ( -1.051 -0.111 -0.862) 1.364 14.613 ( -0.464 0.275 -1.905) 1.980 14.666 ( 0.917 0.225 2.609) 2.775 33.464 ( -2.410 3.470 -5.364) 6.828 33.727 ( 4.751 1.999 10.028) 11.275 ======================= Grid point 106 (51/114) ======================= q-point: (-0.12 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -0.564 -0.626 -1.276) 1.529 1.018 ( -6.316 2.285 -4.080) 7.859 1.101 ( -4.892 -0.139 0.730) 4.948 1.146 ( -13.718 -0.732 -1.354) 13.804 1.296 ( 0.258 8.099 -0.714) 8.134 1.467 ( 0.734 1.551 3.334) 3.749 1.592 ( 1.164 0.681 -3.328) 3.591 1.675 ( 4.996 -0.575 -1.387) 5.217 1.761 ( 3.668 -2.009 -1.838) 4.568 1.911 ( -6.853 -6.908 0.988) 9.780 1.975 ( 1.682 -3.072 -2.161) 4.115 2.075 ( -1.932 1.693 -0.858) 2.708 2.147 ( 1.637 1.282 1.959) 2.857 2.223 ( -6.883 5.357 -2.953) 9.208 2.327 ( 3.711 1.793 1.916) 4.545 2.467 ( 2.027 1.620 3.827) 4.623 2.549 ( 2.269 -0.096 -4.771) 5.284 2.660 ( -0.800 0.638 0.339) 1.078 2.791 ( -2.157 1.933 6.285) 6.920 2.893 ( 2.587 0.872 4.693) 5.430 3.086 ( 2.754 -0.394 3.203) 4.242 3.181 ( -2.716 2.359 -0.491) 3.631 3.520 ( 3.055 1.600 -2.700) 4.380 3.669 ( -0.263 -0.347 -1.488) 1.551 3.739 ( 2.981 -0.843 2.369) 3.899 3.801 ( -1.382 -0.402 2.816) 3.162 3.972 ( 8.290 -1.558 -11.141) 13.974 4.393 ( -8.038 -9.306 2.357) 12.520 10.902 ( -1.452 0.298 -1.707) 2.261 10.905 ( 0.837 -0.226 1.351) 1.605 11.223 ( -1.161 -0.265 -0.844) 1.460 11.231 ( 0.940 0.074 1.507) 1.778 14.595 ( -0.134 0.377 -2.038) 2.076 14.683 ( -0.086 0.195 3.248) 3.255 33.377 ( 0.873 2.590 -8.012) 8.465 33.792 ( 2.057 3.122 11.888) 12.462 ======================= Grid point 112 (52/114) ======================= q-point: (-0.38 -0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( -8.872 0.000 -3.555) 9.557 1.122 ( 2.183 -0.000 -1.034) 2.415 1.215 ( -0.768 0.000 -2.091) 2.227 1.330 ( -17.838 0.000 -7.724) 19.439 1.410 ( 0.267 -0.000 3.910) 3.919 1.518 ( 3.676 -0.000 -0.020) 3.676 1.561 ( 0.648 -0.000 -0.751) 0.992 1.595 ( -0.849 0.000 -5.500) 5.565 1.777 ( 1.041 -0.000 2.734) 2.925 1.804 ( 2.682 -0.000 2.596) 3.732 1.920 ( -11.647 0.000 0.714) 11.668 2.095 ( 1.828 -0.000 3.260) 3.738 2.132 ( 1.693 -0.000 -0.646) 1.812 2.319 ( 1.869 -0.000 2.822) 3.384 2.424 ( 1.552 -0.000 3.462) 3.794 2.431 ( 0.890 -0.000 -4.047) 4.144 2.515 ( 2.407 -0.000 -0.933) 2.581 2.714 ( 1.136 -0.000 4.374) 4.520 2.756 ( -6.278 0.000 2.590) 6.791 2.983 ( 1.581 -0.000 7.699) 7.859 3.056 ( -0.806 0.000 2.994) 3.100 3.322 ( -4.863 0.000 -2.739) 5.581 3.475 ( 7.151 -0.000 3.624) 8.017 3.579 ( 7.856 -0.000 -5.507) 9.594 3.692 ( -0.107 0.000 3.814) 3.816 3.878 ( 2.099 -0.000 -11.625) 11.813 3.920 ( 1.757 -0.000 3.416) 3.841 4.103 ( -5.573 0.000 -3.200) 6.427 10.880 ( 0.531 -0.000 1.750) 1.828 10.940 ( -1.643 0.000 -1.854) 2.478 11.211 ( 1.084 -0.000 1.624) 1.952 11.239 ( -1.078 0.000 -0.926) 1.421 14.617 ( -0.355 0.000 -2.138) 2.167 14.670 ( 1.013 -0.000 2.825) 3.001 33.514 ( -3.934 0.000 -5.414) 6.692 33.757 ( 5.623 -0.000 11.085) 12.429 ======================= Grid point 113 (53/114) ======================= q-point: (-0.25 -0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -10.395 4.647 -5.650) 12.711 1.038 ( -16.095 -3.533 -5.857) 17.488 1.116 ( -9.602 2.105 -3.911) 10.580 1.174 ( 1.725 2.733 -0.188) 3.238 1.483 ( 1.665 -1.101 4.577) 4.994 1.508 ( -1.941 2.713 -0.953) 3.469 1.529 ( -3.995 -1.868 -5.173) 6.798 1.611 ( 5.902 -2.377 -1.548) 6.548 1.784 ( 1.457 3.211 -0.533) 3.566 1.792 ( -5.005 -0.886 2.197) 5.537 1.883 ( 1.350 -3.636 2.014) 4.370 2.108 ( -0.814 1.345 0.291) 1.599 2.149 ( 0.544 -1.057 1.385) 1.825 2.329 ( -1.733 1.100 0.386) 2.089 2.430 ( 2.839 4.086 -1.863) 5.313 2.471 ( 4.052 -0.622 3.336) 5.285 2.527 ( 1.690 -0.344 -4.855) 5.152 2.681 ( -2.538 1.530 1.785) 3.460 2.777 ( -1.031 -2.719 6.364) 6.997 2.989 ( -2.008 3.535 6.876) 7.988 3.086 ( 4.389 0.381 3.179) 5.433 3.246 ( -3.847 1.499 -0.726) 4.192 3.577 ( 4.964 1.666 1.971) 5.595 3.644 ( 4.854 -0.710 -2.090) 5.332 3.724 ( 0.516 -1.510 1.107) 1.941 3.818 ( 0.988 3.180 -4.339) 5.470 3.938 ( 3.741 0.370 -7.512) 8.400 4.114 ( -4.604 -10.069 1.007) 11.117 10.897 ( 0.510 -0.225 1.769) 1.855 10.907 ( -1.772 0.073 -1.886) 2.589 11.220 ( -1.108 -0.036 -0.922) 1.442 11.233 ( 1.107 0.056 1.423) 1.803 14.603 ( 0.064 0.167 -2.466) 2.473 14.692 ( 0.035 0.295 3.795) 3.806 33.431 ( -2.333 1.083 -7.543) 7.969 33.875 ( 4.587 2.132 13.700) 14.603 ======================= Grid point 114 (54/114) ======================= q-point: (-0.12 -0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( -11.670 -1.725 -3.224) 12.229 0.810 ( -18.301 -5.844 -3.938) 19.611 0.993 ( -1.036 1.352 -4.769) 5.064 1.171 ( 4.038 3.546 0.628) 5.410 1.431 ( 0.437 6.000 -0.623) 6.048 1.462 ( -8.316 -9.520 -4.238) 13.332 1.560 ( 2.759 1.697 1.654) 3.637 1.711 ( 2.648 -1.986 -0.068) 3.310 1.754 ( 2.177 2.684 -0.072) 3.457 1.797 ( -0.087 -1.237 1.145) 1.687 1.939 ( 1.336 -2.667 -2.358) 3.802 2.066 ( -1.893 1.227 -2.202) 3.153 2.161 ( -1.933 0.494 1.589) 2.551 2.222 ( -5.053 5.253 -0.672) 7.319 2.418 ( 2.852 2.795 1.146) 4.155 2.512 ( -0.771 1.459 -3.166) 3.571 2.562 ( 5.953 -0.306 1.590) 6.169 2.636 ( -1.869 0.894 -1.365) 2.481 2.829 ( -0.535 -0.886 8.633) 8.694 2.975 ( 1.592 1.676 4.003) 4.622 3.131 ( 0.170 2.211 0.952) 2.413 3.193 ( 0.479 0.531 2.482) 2.583 3.589 ( 3.067 3.432 -0.537) 4.634 3.646 ( -1.267 0.156 -2.843) 3.116 3.756 ( -0.205 -2.016 0.811) 2.183 3.807 ( -0.484 1.896 2.727) 3.356 3.997 ( 10.749 -4.483 -14.528) 18.620 4.199 ( -4.772 -8.149 5.101) 10.733 10.875 ( -1.530 0.151 -1.690) 2.285 10.919 ( 0.828 -0.683 1.496) 1.841 11.202 ( -1.040 -0.068 -0.718) 1.266 11.251 ( 0.831 0.121 1.047) 1.343 14.590 ( 0.339 0.296 -2.359) 2.402 14.697 ( -1.306 0.582 3.996) 4.244 33.362 ( -0.021 0.554 -8.477) 8.495 33.932 ( 0.708 5.615 14.682) 15.735 ======================= Grid point 121 (55/114) ======================= q-point: (-0.25 -0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( -20.077 0.000 -5.844) 20.911 0.793 ( -12.069 0.000 -4.865) 13.013 1.041 ( -2.615 0.000 -4.478) 5.186 1.187 ( -18.335 0.000 -4.458) 18.869 1.246 ( 0.396 -0.000 -4.123) 4.142 1.551 ( 0.012 -0.000 -1.065) 1.065 1.596 ( 7.618 -0.000 6.694) 10.141 1.685 ( 6.813 -0.000 -1.090) 6.899 1.750 ( -1.040 0.000 -0.718) 1.264 1.859 ( -0.871 0.000 1.832) 2.029 1.869 ( 3.432 -0.000 0.974) 3.568 2.095 ( -1.653 0.000 -3.892) 4.228 2.141 ( -1.894 0.000 4.851) 5.208 2.298 ( -4.014 0.000 -0.801) 4.093 2.499 ( -1.668 0.000 -2.011) 2.613 2.524 ( 2.592 -0.000 3.784) 4.587 2.542 ( 10.082 -0.000 -5.893) 11.678 2.677 ( -1.066 0.000 0.861) 1.370 2.782 ( -1.042 0.000 7.941) 8.009 3.001 ( -2.898 0.000 4.117) 5.034 3.156 ( 4.043 -0.000 2.499) 4.754 3.209 ( -3.224 0.000 0.377) 3.246 3.654 ( 0.520 -0.000 -5.549) 5.573 3.662 ( 1.208 -0.000 4.718) 4.871 3.738 ( 2.416 -0.000 1.841) 3.038 3.818 ( 1.672 -0.000 -9.612) 9.756 3.946 ( 0.187 -0.000 -10.663) 10.665 4.026 ( 2.096 -0.000 9.056) 9.295 10.877 ( -1.597 0.000 -1.621) 2.276 10.907 ( 0.202 -0.000 1.553) 1.567 11.201 ( -0.981 0.000 -0.708) 1.210 11.253 ( 0.925 -0.000 0.874) 1.273 14.595 ( 0.376 -0.000 -2.570) 2.598 14.709 ( -1.078 0.000 4.525) 4.651 33.370 ( -1.584 0.000 -8.362) 8.510 34.030 ( 4.874 -0.000 16.205) 16.922 ======================= Grid point 122 (56/114) ======================= q-point: (-0.12 -0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( -13.610 -7.179 2.737) 15.629 0.533 ( -15.660 4.489 -2.451) 16.474 0.961 ( -8.498 -6.992 -5.386) 12.252 1.060 ( -6.109 -8.360 -6.323) 12.132 1.269 ( 4.193 2.155 -0.399) 4.731 1.527 ( 0.948 2.813 -0.755) 3.062 1.682 ( 3.960 4.564 1.793) 6.303 1.742 ( 2.233 -0.036 0.618) 2.317 1.769 ( 1.215 -1.765 1.369) 2.543 1.837 ( 1.015 2.518 0.762) 2.820 1.920 ( 1.827 -1.913 -1.174) 2.894 2.047 ( -0.650 1.160 -4.635) 4.822 2.137 ( -3.063 -0.008 3.807) 4.886 2.209 ( -5.040 3.067 -1.226) 6.025 2.455 ( -1.169 2.480 -0.572) 2.801 2.542 ( 0.876 2.420 1.008) 2.764 2.629 ( -0.971 1.639 -2.026) 2.781 2.678 ( 9.475 0.996 0.311) 9.533 2.818 ( -3.257 -3.391 6.820) 8.283 2.998 ( 0.346 -0.849 0.749) 1.184 3.150 ( -2.789 2.629 0.415) 3.855 3.227 ( 3.257 -0.945 1.701) 3.794 3.614 ( -1.043 0.342 -4.768) 4.892 3.673 ( 1.111 2.658 2.670) 3.928 3.726 ( -0.694 0.834 -1.242) 1.649 3.816 ( -3.192 0.618 0.464) 3.285 3.974 ( 10.153 -8.420 -16.780) 21.344 4.127 ( -0.114 -3.299 10.611) 11.113 10.851 ( -1.163 0.046 -1.209) 1.678 10.922 ( 0.347 -0.934 1.054) 1.450 11.187 ( -0.745 0.016 -0.300) 0.804 11.264 ( 0.396 0.083 0.257) 0.479 14.588 ( 0.544 0.124 -2.223) 2.292 14.703 ( -2.391 0.794 4.228) 4.922 33.322 ( 0.299 -0.407 -7.736) 7.752 34.118 ( 1.943 8.044 16.351) 18.326 ======================= Grid point 130 (57/114) ======================= q-point: (-0.12 -0.12 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( -8.157 0.000 13.078) 15.413 0.401 ( -14.414 0.000 2.194) 14.580 0.560 ( -19.991 0.000 4.151) 20.418 1.083 ( 8.806 -0.000 -5.976) 10.642 1.334 ( 3.989 -0.000 -0.508) 4.022 1.536 ( -0.211 0.000 -2.788) 2.796 1.711 ( -1.134 0.000 -1.913) 2.224 1.718 ( -5.405 0.000 0.512) 5.429 1.863 ( 2.229 -0.000 4.923) 5.404 1.865 ( 5.132 -0.000 0.801) 5.194 1.918 ( 0.703 -0.000 -3.921) 3.983 2.037 ( 1.884 -0.000 -4.092) 4.505 2.139 ( -1.088 0.000 6.025) 6.122 2.160 ( -4.243 0.000 -1.888) 4.644 2.474 ( 0.554 -0.000 -0.673) 0.871 2.559 ( -2.937 0.000 2.544) 3.886 2.612 ( -2.239 0.000 -3.134) 3.852 2.727 ( -6.404 0.000 0.757) 6.449 2.830 ( 10.948 -0.000 -5.104) 12.079 3.006 ( 1.548 -0.000 0.442) 1.609 3.127 ( -3.524 0.000 -1.509) 3.834 3.268 ( 3.180 -0.000 0.356) 3.200 3.597 ( 1.602 -0.000 -2.289) 2.794 3.693 ( 0.181 -0.000 1.538) 1.549 3.760 ( -3.970 0.000 -0.141) 3.973 3.775 ( -0.470 0.000 -0.761) 0.895 3.898 ( 7.093 -0.000 -9.726) 12.038 4.165 ( -1.343 0.000 12.380) 12.452 10.835 ( -0.623 0.000 -0.656) 0.904 10.917 ( -0.264 0.000 0.565) 0.624 11.180 ( -0.414 0.000 0.246) 0.481 11.265 ( -0.297 0.000 -0.232) 0.377 14.587 ( 0.720 -0.000 -1.688) 1.835 14.692 ( -3.233 0.000 3.272) 4.600 33.299 ( 2.072 -0.000 -5.535) 5.910 34.324 ( 5.689 -0.000 10.263) 11.734 ======================= Grid point 131 (58/114) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( -3.231 0.000 15.437) 15.772 0.696 ( 5.215 -0.000 17.195) 17.968 1.173 ( 11.481 -0.000 -8.620) 14.357 1.187 ( 5.377 -0.000 24.585) 25.166 1.308 ( -0.990 0.000 -9.867) 9.916 1.461 ( 1.180 -0.000 4.615) 4.764 1.573 ( -8.394 0.000 2.519) 8.764 1.655 ( -5.256 0.000 -7.984) 9.559 1.674 ( 3.413 -0.000 -0.843) 3.516 1.845 ( -0.201 0.000 0.899) 0.922 1.907 ( -0.268 0.000 -1.300) 1.327 2.080 ( -0.296 0.000 -8.374) 8.379 2.197 ( 2.858 -0.000 1.751) 3.352 2.212 ( 0.075 -0.000 0.447) 0.453 2.326 ( -9.247 0.000 -4.486) 10.277 2.352 ( 4.137 -0.000 0.519) 4.169 2.427 ( -1.501 0.000 -4.351) 4.602 2.429 ( 1.534 -0.000 -4.475) 4.730 2.797 ( 1.011 -0.000 5.138) 5.236 2.972 ( -2.285 0.000 -3.191) 3.925 3.138 ( -1.649 0.000 3.726) 4.075 3.277 ( 0.813 -0.000 -2.807) 2.922 3.602 ( 0.750 -0.000 0.434) 0.866 3.646 ( -2.749 0.000 -1.795) 3.283 3.700 ( -1.359 0.000 1.797) 2.253 3.744 ( 1.274 -0.000 -0.577) 1.399 4.304 ( -15.220 0.000 9.778) 18.090 4.651 ( 25.338 -0.000 -7.288) 26.366 10.848 ( 1.107 -0.000 0.903) 1.429 10.888 ( -1.090 0.000 -1.032) 1.501 11.217 ( 0.281 -0.000 1.956) 1.976 11.287 ( 1.230 -0.000 -1.383) 1.850 14.610 ( 2.844 -0.000 0.100) 2.845 14.616 ( -2.757 0.000 -0.186) 2.764 33.460 ( 12.471 -0.000 4.136) 13.139 33.604 ( -32.411 0.000 -2.688) 32.522 ======================= Grid point 132 (59/114) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( -3.477 -0.974 11.008) 11.586 0.860 ( 6.538 0.298 15.504) 16.829 1.198 ( -0.404 0.309 -13.700) 13.709 1.259 ( 7.766 0.997 -9.435) 12.261 1.419 ( -4.255 1.754 8.871) 9.994 1.484 ( -2.670 -0.718 3.050) 4.116 1.492 ( 1.529 -0.659 2.871) 3.319 1.605 ( 1.792 -6.825 6.514) 9.603 1.700 ( 1.700 1.777 1.023) 2.664 1.852 ( -0.032 0.406 1.980) 2.022 1.895 ( -2.126 -2.194 -2.700) 4.077 2.053 ( 1.052 -3.480 -12.289) 12.815 2.140 ( -4.935 2.433 0.738) 5.551 2.219 ( -6.541 -2.732 -1.229) 7.194 2.262 ( 2.023 0.104 -0.938) 2.232 2.404 ( 0.160 0.557 -1.439) 1.552 2.430 ( 1.546 1.577 -3.103) 3.808 2.469 ( 11.378 -1.227 -0.160) 11.445 2.845 ( 1.719 0.115 5.288) 5.562 2.910 ( -2.949 0.926 -3.653) 4.786 3.142 ( -0.028 0.273 4.044) 4.053 3.261 ( -0.352 1.315 -2.319) 2.689 3.598 ( -2.038 1.448 -1.130) 2.743 3.630 ( 3.045 0.250 0.760) 3.149 3.693 ( -0.482 0.075 1.007) 1.119 3.762 ( 1.174 -1.202 -0.105) 1.684 4.114 ( -17.260 0.746 5.241) 18.054 4.814 ( 7.862 2.256 -8.354) 11.692 10.872 ( 1.455 -0.263 1.171) 1.886 10.876 ( -1.057 -0.903 -1.526) 2.064 11.230 ( 0.409 0.070 1.867) 1.912 11.281 ( -0.195 0.688 -2.067) 2.187 14.592 ( -1.037 -0.123 -0.816) 1.326 14.655 ( 3.472 0.031 0.817) 3.567 33.261 ( -17.562 -0.718 2.902) 17.815 33.654 ( 11.598 0.254 8.411) 14.329 ======================= Grid point 133 (60/114) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 0.270 -1.702 5.488) 5.752 1.010 ( 5.131 -0.491 10.569) 11.759 1.145 ( -0.051 -1.988 -9.993) 10.189 1.257 ( 3.094 3.383 -6.905) 8.289 1.287 ( -9.222 2.402 1.198) 9.604 1.433 ( -1.890 1.080 -1.095) 2.437 1.538 ( 4.317 0.298 -0.618) 4.371 1.671 ( -1.481 3.104 0.947) 3.568 1.788 ( -3.360 -0.821 0.167) 3.463 1.892 ( 1.099 -5.379 -0.939) 5.569 1.911 ( 0.726 -4.155 4.995) 6.538 2.060 ( 1.027 -2.459 -8.749) 9.146 2.069 ( -1.921 -1.391 1.846) 3.005 2.175 ( -3.755 -2.128 -2.245) 4.865 2.320 ( 3.946 0.948 1.459) 4.313 2.362 ( 0.126 -0.582 -0.847) 1.035 2.437 ( 2.427 0.584 0.737) 2.603 2.621 ( 5.443 -1.869 3.219) 6.595 2.802 ( -2.969 2.354 -4.440) 5.837 2.919 ( 1.566 -0.956 4.192) 4.576 3.165 ( 1.287 0.821 3.625) 3.934 3.208 ( -1.940 2.573 -0.659) 3.289 3.534 ( -1.946 2.805 -0.639) 3.474 3.672 ( 2.576 -0.354 -0.181) 2.607 3.716 ( 2.095 -0.278 0.623) 2.203 3.801 ( 0.611 -2.244 -0.093) 2.328 3.925 ( -10.197 0.608 0.812) 10.247 4.758 ( -2.700 4.431 -5.289) 7.409 10.865 ( -1.086 -0.823 -1.721) 2.195 10.903 ( 1.542 -0.405 1.326) 2.073 11.244 ( 0.574 0.041 1.625) 1.724 11.250 ( -1.185 0.793 -1.581) 2.129 14.576 ( -0.985 -0.088 -0.991) 1.400 14.702 ( 2.864 0.245 1.534) 3.259 33.166 ( -4.096 -3.065 -0.529) 5.144 33.821 ( 7.812 0.847 9.902) 12.641 ======================= Grid point 134 (61/114) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 4.420 -1.609 0.061) 4.704 0.985 ( -7.052 3.070 -8.357) 11.357 1.129 ( -7.164 1.571 -0.840) 7.382 1.205 ( 1.767 -0.056 8.587) 8.767 1.255 ( 4.955 1.035 0.372) 5.076 1.424 ( 0.888 -1.379 -0.111) 1.644 1.539 ( 0.112 4.458 -1.702) 4.773 1.631 ( 0.484 -1.503 -2.456) 2.920 1.739 ( -2.667 -0.995 -2.352) 3.692 1.916 ( -3.430 -3.931 -2.129) 5.635 1.935 ( 0.507 0.489 -3.483) 3.554 2.053 ( -0.276 -0.634 -6.338) 6.375 2.124 ( -0.862 0.256 1.406) 1.669 2.164 ( -0.158 -1.919 2.133) 2.874 2.277 ( 0.435 0.862 -2.666) 2.835 2.459 ( -0.469 -2.103 0.316) 2.178 2.498 ( 4.576 0.193 2.919) 5.431 2.641 ( -2.283 -0.279 0.833) 2.447 2.798 ( 3.004 -3.082 3.622) 5.626 2.963 ( -0.268 -1.464 4.134) 4.394 3.156 ( -1.423 1.011 1.527) 2.320 3.187 ( 1.555 1.265 2.854) 3.488 3.485 ( -0.009 1.481 -0.830) 1.698 3.701 ( -3.367 0.307 -1.513) 3.704 3.710 ( 1.869 -0.926 -0.279) 2.104 3.830 ( -0.225 -1.560 0.461) 1.643 3.886 ( 4.437 0.871 -1.883) 4.898 4.605 ( -6.539 5.288 -2.492) 8.771 10.853 ( -0.946 -0.509 -1.486) 1.834 10.933 ( 1.323 -0.250 1.181) 1.791 11.218 ( -1.226 0.514 -1.002) 1.665 11.259 ( 0.575 -0.001 1.358) 1.475 14.560 ( -0.700 -0.087 -1.014) 1.235 14.734 ( 1.223 0.299 1.985) 2.351 33.183 ( 0.699 -2.862 -3.303) 4.426 33.932 ( 3.368 0.192 9.012) 9.623 ======================= Grid point 135 (62/114) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -7.929 5.592 -5.265) 11.038 0.894 ( 2.242 0.499 -3.210) 3.947 1.026 ( -0.590 3.518 1.937) 4.059 1.217 ( 0.752 4.299 0.776) 4.433 1.333 ( 2.903 -0.569 8.786) 9.271 1.488 ( 2.916 -2.520 -4.065) 5.601 1.515 ( 1.002 -2.935 2.197) 3.800 1.653 ( 1.439 -1.251 -5.121) 5.464 1.720 ( -1.134 -0.983 -2.646) 3.042 1.862 ( -2.619 0.369 -4.282) 5.033 1.928 ( -4.507 2.875 -1.706) 5.612 1.978 ( -2.709 -0.035 -0.740) 2.809 2.098 ( 0.210 1.056 1.539) 1.878 2.207 ( 0.125 -1.277 2.139) 2.494 2.321 ( 2.504 -4.884 -4.203) 6.913 2.401 ( -3.446 1.477 -2.740) 4.643 2.558 ( 3.836 -1.508 0.226) 4.127 2.611 ( -1.242 1.935 -1.848) 2.950 2.934 ( 2.421 -3.924 7.452) 8.763 3.005 ( -0.999 -2.222 4.626) 5.229 3.135 ( -3.012 -0.298 3.305) 4.482 3.221 ( 2.919 -0.334 0.762) 3.035 3.489 ( 1.997 -0.691 -1.810) 2.782 3.652 ( -0.405 1.375 -1.813) 2.311 3.738 ( 0.004 -1.475 -0.542) 1.571 3.830 ( -1.123 0.783 0.278) 1.397 3.936 ( 7.154 1.731 -3.948) 8.353 4.449 ( -5.718 4.110 1.576) 7.216 10.841 ( -0.670 -0.223 -1.017) 1.239 10.954 ( 0.923 0.167 0.693) 1.167 11.196 ( -0.832 0.187 -0.350) 0.922 11.271 ( 0.294 0.020 0.963) 1.007 14.552 ( 0.027 -0.131 -1.026) 1.034 14.745 ( -0.779 -0.041 2.168) 2.304 33.210 ( 1.911 -1.100 -4.391) 4.914 34.001 ( -0.841 -2.368 7.235) 7.659 ======================= Grid point 136 (63/114) ======================= q-point: (-0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( -1.600 5.368 5.730) 8.013 0.856 ( -0.694 3.234 -0.407) 3.333 1.000 ( 3.104 7.912 4.087) 9.431 1.195 ( 3.488 1.542 -2.428) 4.521 1.421 ( 1.262 -1.430 3.641) 4.110 1.468 ( -0.858 6.735 0.526) 6.809 1.561 ( -2.658 0.741 -0.855) 2.889 1.650 ( 3.116 -2.661 -4.427) 6.033 1.716 ( -0.419 -3.257 -3.298) 4.654 1.834 ( -2.348 -0.487 1.073) 2.627 1.851 ( 1.089 -3.420 -1.846) 4.036 1.968 ( -2.303 -1.143 -0.949) 2.741 2.098 ( -0.466 0.282 1.932) 2.007 2.224 ( -1.365 -1.208 2.101) 2.781 2.293 ( -3.937 -0.897 -5.721) 7.002 2.462 ( 3.505 -4.968 0.862) 6.141 2.533 ( -0.537 2.037 -4.121) 4.628 2.676 ( 6.594 -2.356 0.635) 7.031 2.977 ( -2.862 1.603 2.159) 3.927 3.011 ( -2.920 -0.158 0.881) 3.054 3.126 ( -2.849 -1.595 3.043) 4.463 3.260 ( 1.606 -0.315 -0.010) 1.636 3.515 ( 0.089 -2.059 -2.399) 3.163 3.646 ( 3.715 1.384 -1.052) 4.102 3.734 ( -2.766 -0.998 -0.733) 3.031 3.798 ( -1.399 1.116 1.152) 2.128 3.986 ( 10.768 4.064 -6.440) 13.188 4.382 ( -2.668 0.904 7.436) 7.952 10.832 ( -0.302 -0.006 -0.444) 0.537 10.958 ( 0.461 0.726 -0.054) 0.862 11.188 ( -0.336 -0.061 0.383) 0.513 11.275 ( -0.121 0.085 0.536) 0.556 14.554 ( 0.717 -0.108 -0.901) 1.156 14.737 ( -2.684 -0.607 2.017) 3.412 33.220 ( 2.978 0.843 -4.489) 5.453 34.051 ( -5.207 -6.514 4.633) 9.540 ======================= Grid point 137 (64/114) ======================= q-point: (-0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 1.517 4.541 14.648) 15.410 0.767 ( -4.120 9.634 8.538) 13.516 0.975 ( 5.350 1.491 -4.826) 7.358 1.147 ( 0.779 12.450 8.735) 15.229 1.353 ( 1.710 3.626 7.018) 8.082 1.467 ( -1.718 1.301 -4.614) 5.092 1.537 ( 1.262 -5.011 -5.461) 7.518 1.700 ( -0.131 -1.442 -3.256) 3.564 1.755 ( 0.153 -3.987 -2.658) 4.794 1.867 ( -0.656 -4.453 0.353) 4.515 1.905 ( 1.143 0.581 -1.360) 1.869 1.969 ( 2.130 -3.323 0.423) 3.969 2.097 ( -1.703 -1.082 2.524) 3.232 2.233 ( -0.527 -1.997 -3.014) 3.653 2.250 ( -2.605 -1.471 1.578) 3.383 2.492 ( -0.650 -0.046 -5.573) 5.611 2.544 ( -0.224 -2.203 0.526) 2.276 2.772 ( 5.209 1.493 -2.777) 6.089 2.827 ( -9.307 6.407 -4.539) 12.177 2.981 ( -1.641 -1.374 0.137) 2.145 3.126 ( -2.470 -1.572 2.759) 4.023 3.273 ( 0.604 -0.050 -0.835) 1.032 3.544 ( 1.220 -2.777 -0.624) 3.097 3.666 ( -0.306 -0.548 -0.659) 0.910 3.721 ( -0.991 -1.248 0.639) 1.717 3.769 ( -2.140 0.911 1.014) 2.537 4.071 ( 20.525 7.329 -6.524) 22.750 4.401 ( -3.534 -1.337 11.552) 12.155 10.829 ( 0.133 0.134 0.113) 0.220 10.945 ( -0.086 1.253 -0.831) 1.506 11.192 ( 0.055 -0.174 1.127) 1.142 11.273 ( -0.258 0.084 0.291) 0.398 14.564 ( 1.203 0.005 -0.641) 1.363 14.710 ( -4.199 -0.907 1.348) 4.503 33.236 ( 5.640 1.573 -3.437) 6.790 34.075 ( -11.422 -10.508 -0.655) 15.534 ======================= Grid point 138 (65/114) ======================= q-point: (-0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( -2.122 5.236 14.680) 15.730 0.666 ( -1.091 4.143 17.507) 18.023 1.045 ( 8.288 0.829 0.255) 8.334 1.093 ( 4.956 8.453 15.975) 18.741 1.372 ( -0.707 -0.320 -6.941) 6.984 1.419 ( 1.533 0.573 2.128) 2.685 1.602 ( 0.670 -3.945 -1.999) 4.472 1.669 ( -3.077 -0.011 -1.716) 3.523 1.754 ( -3.757 -1.153 -5.878) 7.071 1.849 ( -1.964 -0.046 0.779) 2.113 1.922 ( 1.532 1.275 -1.841) 2.714 2.078 ( 3.880 -3.958 -1.412) 5.720 2.114 ( -0.468 -2.033 2.253) 3.071 2.229 ( 0.744 -0.471 -4.412) 4.499 2.289 ( 0.918 -2.422 4.900) 5.542 2.447 ( -2.969 -0.819 -5.993) 6.738 2.505 ( -2.450 2.195 -5.573) 6.471 2.556 ( -11.467 6.856 -6.205) 14.731 2.774 ( 1.158 1.211 1.172) 2.045 2.995 ( -0.725 -1.454 -1.627) 2.299 3.136 ( -1.822 -1.285 3.622) 4.253 3.276 ( 0.731 -0.208 -2.043) 2.179 3.590 ( 0.360 -1.558 -0.479) 1.669 3.677 ( -1.308 -1.808 -0.304) 2.252 3.720 ( -0.317 -0.111 -0.706) 0.782 3.728 ( -2.148 0.408 1.289) 2.538 4.304 ( 30.606 4.354 -2.963) 31.056 4.401 ( -8.921 -1.210 12.168) 15.136 10.834 ( 0.617 0.151 0.562) 0.848 10.916 ( -0.807 1.241 -1.096) 1.841 11.203 ( 0.232 -0.131 1.714) 1.735 11.274 ( 0.554 -0.116 -0.016) 0.566 14.580 ( 1.838 0.066 -0.342) 1.871 14.664 ( -4.653 -0.436 0.399) 4.690 33.308 ( 9.655 0.853 -0.546) 9.709 33.972 ( -23.610 -8.463 -7.818) 26.271 ======================= Grid point 140 (66/114) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 0.908 -0.000 6.955) 7.014 1.037 ( 7.264 -0.000 11.004) 13.186 1.130 ( 1.053 -0.000 -14.107) 14.146 1.285 ( 0.312 -0.000 -10.878) 10.883 1.352 ( -1.957 0.000 -4.411) 4.825 1.488 ( -2.781 0.000 6.736) 7.288 1.508 ( -2.763 0.000 -0.145) 2.767 1.694 ( 10.776 -0.000 19.110) 21.939 1.745 ( 1.403 -0.000 1.928) 2.384 1.778 ( -6.390 0.000 -8.283) 10.461 1.883 ( 0.390 -0.000 2.361) 2.393 2.023 ( 5.247 -0.000 -8.968) 10.390 2.074 ( -4.265 0.000 -4.487) 6.191 2.127 ( -3.739 0.000 0.655) 3.796 2.290 ( 0.963 -0.000 2.371) 2.559 2.414 ( 0.866 -0.000 -0.640) 1.077 2.442 ( 0.524 -0.000 -3.626) 3.664 2.592 ( 7.892 -0.000 0.904) 7.944 2.851 ( -3.564 0.000 -4.123) 5.450 2.895 ( 0.730 -0.000 5.258) 5.308 3.177 ( 2.105 -0.000 3.841) 4.380 3.249 ( -2.233 0.000 -0.922) 2.416 3.575 ( -2.117 0.000 -0.631) 2.209 3.694 ( 4.231 -0.000 1.256) 4.413 3.717 ( -5.096 0.000 -0.373) 5.110 3.720 ( 3.622 -0.000 0.428) 3.647 3.937 ( -10.446 0.000 0.036) 10.446 4.819 ( -3.352 0.000 -5.696) 6.609 10.851 ( -0.751 0.000 -1.179) 1.398 10.897 ( 1.693 -0.000 1.088) 2.013 11.245 ( 0.518 -0.000 1.632) 1.713 11.264 ( -1.372 0.000 -2.126) 2.530 14.575 ( -0.913 0.000 -0.950) 1.318 14.706 ( 3.129 -0.000 1.704) 3.563 33.122 ( -4.172 0.000 0.160) 4.175 33.839 ( 7.755 -0.000 12.155) 14.418 ======================= Grid point 141 (67/114) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 6.567 -0.038 2.037) 6.876 1.065 ( 0.976 3.067 -8.663) 9.242 1.134 ( -0.909 -1.025 -0.328) 1.409 1.253 ( 6.287 0.286 -5.579) 8.410 1.306 ( 0.654 3.885 -2.961) 4.928 1.438 ( -1.779 2.182 2.902) 4.043 1.529 ( -3.123 -4.177 0.855) 5.285 1.668 ( -4.783 -2.372 -7.688) 9.360 1.730 ( 0.032 5.126 2.977) 5.928 1.867 ( -1.931 0.957 0.421) 2.195 1.915 ( 4.280 -2.186 6.525) 8.103 2.055 ( -0.013 -2.119 2.657) 3.399 2.066 ( 6.330 -0.801 -8.201) 10.390 2.112 ( -0.045 -0.201 1.964) 1.975 2.332 ( -0.158 -4.566 1.633) 4.852 2.376 ( -0.293 4.036 -1.778) 4.420 2.465 ( 2.478 -2.288 1.455) 3.673 2.675 ( 2.353 0.935 3.473) 4.298 2.779 ( -1.191 1.315 -3.563) 3.980 2.917 ( -2.489 -1.709 3.770) 4.830 3.189 ( -4.981 0.935 0.768) 5.126 3.226 ( 2.844 0.990 3.203) 4.397 3.532 ( -2.471 1.409 -0.560) 2.899 3.639 ( -4.559 -1.567 -1.990) 5.215 3.749 ( 3.330 0.818 0.362) 3.448 3.789 ( 4.020 -0.708 0.174) 4.086 3.870 ( -0.352 -1.388 -1.500) 2.074 4.699 ( -8.705 1.693 -3.595) 9.569 10.841 ( -0.504 -0.302 -1.010) 1.169 10.925 ( 1.654 -0.216 0.890) 1.891 11.231 ( -1.611 0.338 -1.404) 2.163 11.260 ( 0.567 0.002 1.326) 1.442 14.558 ( -0.808 -0.038 -0.855) 1.177 14.745 ( 1.484 0.347 2.219) 2.692 33.124 ( 2.878 -1.219 -2.904) 4.267 33.960 ( 2.465 1.064 12.202) 12.493 ======================= Grid point 142 (68/114) ======================= q-point: ( 0.38 0.12 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 9.406 1.192 -2.525) 9.811 0.968 ( 0.787 6.600 -7.780) 10.233 1.082 ( -2.329 1.528 -1.167) 3.020 1.252 ( -0.096 1.353 -3.114) 3.397 1.370 ( 9.764 0.047 2.900) 10.185 1.427 ( 0.119 -0.102 2.027) 2.033 1.528 ( -3.623 -5.337 -4.828) 8.057 1.645 ( 1.700 5.275 1.421) 5.722 1.668 ( -2.081 -0.259 -0.659) 2.198 1.816 ( -4.147 -1.253 -0.756) 4.397 1.957 ( 1.506 2.021 -0.839) 2.656 2.072 ( 0.465 1.452 0.361) 1.566 2.116 ( 2.276 -1.437 -5.052) 5.724 2.142 ( 1.461 -0.548 2.465) 2.917 2.307 ( 0.349 3.331 -1.024) 3.503 2.387 ( -2.370 -4.110 -1.490) 4.973 2.594 ( 5.637 -1.720 4.724) 7.553 2.621 ( -1.853 3.188 -0.953) 3.809 2.817 ( 2.772 -2.682 4.959) 6.282 2.920 ( -4.320 -3.137 4.190) 6.786 3.122 ( -5.794 -0.691 2.902) 6.517 3.249 ( 2.669 2.279 1.231) 3.720 3.484 ( -1.466 0.411 -1.113) 1.886 3.626 ( -0.648 -2.441 -2.368) 3.462 3.765 ( 2.215 2.340 0.868) 3.336 3.833 ( 1.548 -0.322 -0.589) 1.688 3.925 ( 4.859 -2.476 -3.023) 6.235 4.530 ( -10.294 1.900 -1.942) 10.646 10.835 ( -0.251 -0.190 -0.669) 0.740 10.952 ( 1.343 -0.203 0.491) 1.444 11.203 ( -1.199 0.272 -0.604) 1.370 11.272 ( 0.387 0.015 0.957) 1.032 14.549 ( -0.137 -0.107 -0.824) 0.842 14.755 ( -0.598 0.601 2.191) 2.349 33.178 ( 4.964 -1.033 -3.682) 6.267 33.997 ( -2.325 1.311 9.804) 10.161 ======================= Grid point 143 (69/114) ======================= q-point: (-0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( 3.481 9.845 -0.457) 10.452 0.935 ( 3.520 4.018 -3.242) 6.248 1.118 ( 9.039 0.446 -0.936) 9.099 1.241 ( -0.003 -1.320 -2.149) 2.522 1.427 ( 0.566 2.009 2.380) 3.165 1.505 ( 0.581 2.999 -2.817) 4.156 1.524 ( 6.478 -2.436 1.634) 7.111 1.626 ( 1.886 -2.061 0.307) 2.811 1.655 ( -1.677 -1.136 -2.594) 3.291 1.791 ( -3.691 -2.464 -1.638) 4.730 1.924 ( -0.954 2.656 0.484) 2.863 2.004 ( -0.916 7.476 0.312) 7.538 2.119 ( -1.886 -0.745 2.271) 3.045 2.186 ( 0.545 -1.619 0.716) 1.852 2.290 ( 0.699 0.858 -2.259) 2.515 2.391 ( 1.898 -0.268 -2.416) 3.084 2.574 ( 0.123 0.283 -1.592) 1.621 2.650 ( 3.490 2.072 -0.506) 4.091 2.925 ( -2.005 -4.384 6.984) 8.486 2.946 ( -2.777 -4.314 4.507) 6.830 3.084 ( -4.583 -1.446 4.163) 6.358 3.259 ( 2.172 0.920 -0.715) 2.465 3.474 ( -0.587 -1.300 -1.860) 2.344 3.652 ( 1.850 -1.273 -1.598) 2.756 3.750 ( -0.535 2.072 -0.374) 2.172 3.824 ( -2.444 0.795 1.016) 2.763 4.026 ( 10.296 -1.351 -6.635) 12.323 4.388 ( -8.381 -0.335 1.631) 8.545 10.833 ( 0.052 0.027 -0.161) 0.171 10.969 ( 0.883 0.061 -0.188) 0.905 11.188 ( -0.593 0.065 0.177) 0.622 11.277 ( 0.011 0.073 0.521) 0.526 14.551 ( 0.722 -0.149 -0.740) 1.045 14.737 ( -2.326 0.526 1.851) 3.019 33.236 ( 5.584 0.299 -3.332) 6.510 33.967 ( -6.834 0.033 7.034) 9.807 ======================= Grid point 144 (70/114) ======================= q-point: (-0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 4.449 8.412 8.379) 12.679 0.927 ( 5.588 3.445 -1.917) 6.838 1.149 ( -0.366 8.126 1.443) 8.261 1.271 ( 7.789 0.874 -3.580) 8.617 1.420 ( 1.413 -1.257 -1.071) 2.174 1.488 ( -0.273 -1.759 -3.519) 3.943 1.582 ( -2.609 1.334 -4.788) 5.613 1.663 ( 5.041 -1.823 -1.444) 5.551 1.687 ( 2.594 1.999 3.672) 4.920 1.779 ( -2.144 -0.142 2.145) 3.036 1.858 ( 0.465 1.974 3.592) 4.125 1.945 ( 0.577 1.389 1.174) 1.908 2.102 ( -2.751 0.135 1.543) 3.157 2.204 ( -1.465 -1.083 3.616) 4.049 2.262 ( 0.950 2.383 -1.536) 2.990 2.429 ( 1.380 -1.640 -2.072) 2.981 2.547 ( -0.160 0.627 -3.782) 3.837 2.725 ( 5.561 -2.706 0.591) 6.212 2.922 ( -7.132 -2.465 3.272) 8.225 2.954 ( -4.140 0.577 -0.515) 4.212 3.080 ( -2.926 -1.659 4.099) 5.302 3.271 ( 1.457 0.093 -2.141) 2.592 3.476 ( -0.362 -1.906 -1.862) 2.689 3.678 ( -0.648 0.464 -1.362) 1.578 3.697 ( -1.638 -0.132 -0.157) 1.651 3.780 ( -2.826 0.529 0.649) 2.948 4.174 ( 16.273 -0.267 -8.244) 18.244 4.343 ( -5.701 -2.905 6.403) 9.052 10.835 ( 0.397 0.218 0.403) 0.606 10.970 ( 0.377 0.499 -1.122) 1.285 11.187 ( -0.045 -0.131 0.914) 0.924 11.275 ( -0.314 0.110 0.137) 0.360 14.563 ( 1.405 -0.061 -0.518) 1.499 14.702 ( -3.333 0.281 1.319) 3.595 33.286 ( 6.718 1.821 -2.523) 7.404 33.889 ( -12.107 -2.483 4.671) 13.213 ======================= Grid point 145 (71/114) ======================= q-point: (-0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 0.850 6.169 12.827) 14.259 0.903 ( -2.195 11.313 5.708) 12.860 1.047 ( 6.315 1.811 -5.898) 8.828 1.326 ( 4.700 1.878 -0.904) 5.141 1.425 ( -2.069 4.148 -6.480) 7.967 1.479 ( 2.244 0.018 0.070) 2.246 1.520 ( -0.351 -0.709 0.295) 0.844 1.654 ( 0.222 3.933 5.679) 6.912 1.702 ( -2.400 -0.110 -2.698) 3.613 1.827 ( 3.514 -2.296 3.743) 5.625 1.934 ( 2.383 -2.153 1.458) 3.527 1.966 ( 4.459 0.038 0.895) 4.548 2.082 ( -0.481 -0.827 2.613) 2.783 2.226 ( -0.919 -1.506 4.430) 4.769 2.256 ( 3.988 1.936 0.152) 4.436 2.419 ( -2.902 -1.059 -4.139) 5.165 2.525 ( -1.668 -0.607 -4.128) 4.493 2.728 ( -10.803 3.328 -3.965) 11.979 2.834 ( 0.417 3.381 -2.709) 4.353 2.922 ( -1.592 -3.560 0.802) 3.981 3.089 ( -1.779 -1.722 3.854) 4.581 3.268 ( 0.373 0.011 -3.092) 3.115 3.522 ( 2.438 -3.299 -0.599) 4.145 3.629 ( -3.858 -1.431 -0.041) 4.115 3.707 ( 0.097 -0.205 -0.242) 0.332 3.744 ( -1.834 0.403 0.165) 1.885 4.331 ( -6.862 -3.991 8.750) 11.814 4.394 ( 19.680 0.441 -7.959) 21.233 10.841 ( 0.759 0.352 0.881) 1.215 10.953 ( -0.250 1.045 -2.063) 2.327 11.198 ( 0.286 -0.229 1.526) 1.569 11.271 ( -0.179 -0.087 -0.141) 0.244 14.583 ( 1.971 0.112 -0.227) 1.988 14.658 ( -3.385 0.169 0.594) 3.441 33.352 ( 9.136 2.181 -0.695) 9.418 33.754 ( -18.863 -4.491 2.580) 19.561 ======================= Grid point 146 (72/114) ======================= q-point: (-0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -4.058 7.049 12.084) 14.566 0.786 ( -0.148 4.949 13.603) 14.476 1.142 ( 10.093 -1.488 -7.318) 12.555 1.300 ( -1.954 1.291 -11.504) 11.740 1.366 ( 4.143 4.247 8.693) 10.525 1.476 ( -0.544 1.568 5.074) 5.339 1.550 ( -2.314 -0.677 1.805) 3.012 1.646 ( -2.540 -2.201 -5.882) 6.775 1.657 ( 2.230 3.429 4.906) 6.388 1.851 ( -1.030 1.057 3.061) 3.398 1.943 ( -0.397 1.283 -1.373) 1.921 2.082 ( 5.216 -2.845 3.781) 7.042 2.120 ( 2.461 1.384 -2.173) 3.563 2.256 ( -0.878 -1.445 2.404) 2.939 2.325 ( 5.186 0.050 1.561) 5.416 2.361 ( -1.413 0.008 -4.119) 4.355 2.454 ( -6.882 1.242 -5.161) 8.692 2.478 ( -4.877 4.398 -8.638) 10.851 2.812 ( 0.770 1.190 2.894) 3.222 2.939 ( -1.918 -2.116 -2.683) 3.919 3.118 ( -0.743 -1.437 4.156) 4.459 3.260 ( -0.219 -0.975 -2.845) 3.016 3.579 ( 1.108 -1.446 0.051) 1.823 3.622 ( -1.962 -2.295 -1.552) 3.394 3.706 ( -1.387 -0.048 1.264) 1.877 3.735 ( 2.163 0.105 0.177) 2.173 4.273 ( -14.388 -2.254 9.325) 17.293 4.638 ( 19.508 -1.867 -8.890) 21.519 10.854 ( 1.124 0.390 1.148) 1.653 10.916 ( -0.970 1.430 -2.239) 2.828 11.214 ( 0.379 -0.189 1.871) 1.918 11.275 ( 0.360 -0.640 -0.864) 1.134 14.612 ( 2.711 0.134 0.139) 2.717 14.618 ( -2.261 0.237 -0.199) 2.282 33.472 ( 11.623 0.969 3.131) 12.076 33.529 ( -24.047 -2.663 1.905) 24.269 ======================= Grid point 149 (73/114) ======================= q-point: ( 0.25 0.25 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 9.996 -0.000 -1.913) 10.177 1.066 ( -1.963 0.000 -3.088) 3.659 1.117 ( 6.828 -0.000 -8.894) 11.213 1.281 ( -1.017 0.000 -12.205) 12.247 1.371 ( 7.012 -0.000 2.439) 7.424 1.409 ( -1.902 0.000 -2.608) 3.228 1.466 ( -2.747 0.000 3.990) 4.844 1.591 ( -1.064 0.000 -0.892) 1.388 1.774 ( -2.036 0.000 2.489) 3.216 1.850 ( -1.500 0.000 1.443) 2.082 1.993 ( 2.212 -0.000 2.396) 3.261 2.037 ( 0.944 -0.000 0.551) 1.093 2.132 ( 7.905 -0.000 -7.052) 10.593 2.148 ( 1.182 -0.000 4.875) 5.016 2.273 ( -2.017 0.000 0.310) 2.041 2.434 ( 0.050 -0.000 0.566) 0.568 2.447 ( 2.144 -0.000 2.103) 3.003 2.753 ( 3.689 -0.000 6.165) 7.184 2.773 ( 1.665 -0.000 -2.875) 3.322 2.854 ( -6.610 0.000 3.094) 7.299 3.111 ( -7.328 0.000 2.160) 7.640 3.295 ( 3.885 -0.000 1.730) 4.253 3.500 ( -3.401 0.000 -0.754) 3.484 3.579 ( -0.654 0.000 -1.648) 1.774 3.826 ( 2.963 -0.000 -1.328) 3.247 3.835 ( 5.424 -0.000 -0.423) 5.441 3.838 ( -0.547 0.000 -0.756) 0.933 4.556 ( -11.741 0.000 -3.069) 12.136 10.832 ( -0.026 0.000 -0.448) 0.449 10.948 ( 1.501 -0.000 0.381) 1.549 11.208 ( -1.407 0.000 -0.746) 1.592 11.272 ( 0.424 -0.000 0.941) 1.032 14.547 ( -0.204 0.000 -0.765) 0.791 14.766 ( -0.573 0.000 2.321) 2.391 33.163 ( 6.192 -0.000 -3.493) 7.109 34.024 ( -2.811 0.000 11.339) 11.682 ======================= Grid point 150 (74/114) ======================= q-point: ( 0.38 0.25 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 5.666 2.726 -4.283) 7.608 1.057 ( 4.449 0.423 -3.308) 5.560 1.141 ( 7.548 3.568 -2.889) 8.834 1.199 ( -2.763 -0.964 -6.550) 7.174 1.423 ( 1.783 -1.997 1.056) 2.878 1.452 ( 0.288 -0.493 0.544) 0.789 1.510 ( 9.334 -1.570 -1.934) 9.661 1.595 ( -0.868 -1.579 0.511) 1.872 1.733 ( -2.351 1.931 1.210) 3.274 1.809 ( -0.841 5.631 0.830) 5.753 1.986 ( -1.079 1.432 0.258) 1.811 2.056 ( -0.926 -1.994 2.394) 3.251 2.169 ( 1.355 1.570 2.021) 2.896 2.193 ( 6.220 1.767 -4.269) 7.748 2.295 ( -0.765 -3.364 0.197) 3.455 2.372 ( 1.531 4.576 -0.590) 4.861 2.557 ( 0.270 -5.729 0.711) 5.779 2.726 ( 0.936 4.824 0.857) 4.988 2.823 ( -3.281 -3.079 3.196) 5.519 2.858 ( 2.968 -0.985 6.387) 7.112 3.048 ( -5.353 -1.080 4.833) 7.293 3.323 ( 2.418 2.909 -0.469) 3.812 3.448 ( -3.059 -0.364 -0.910) 3.212 3.601 ( 2.172 -1.864 -0.755) 2.960 3.799 ( -2.583 1.156 -0.614) 2.896 3.833 ( -0.930 -0.058 0.667) 1.146 3.945 ( 7.877 -3.102 -4.467) 9.572 4.380 ( -12.036 -0.117 -2.499) 12.293 10.834 ( 0.325 0.021 0.100) 0.340 10.967 ( 1.067 -0.105 -0.215) 1.094 11.190 ( -0.827 0.065 0.033) 0.830 11.279 ( 0.098 0.026 0.493) 0.503 14.547 ( 0.713 -0.074 -0.684) 0.991 14.753 ( -2.295 0.421 1.847) 2.976 33.240 ( 7.376 0.027 -2.452) 7.773 34.000 ( -6.807 1.234 8.534) 10.986 ======================= Grid point 151 (75/114) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 1.821 4.580 -0.320) 4.939 1.083 ( 3.089 6.058 1.204) 6.905 1.190 ( 2.645 -3.648 -3.577) 5.753 1.245 ( 11.024 -0.668 -3.600) 11.616 1.445 ( -0.177 1.339 -0.046) 1.351 1.503 ( 2.135 -2.854 -1.625) 3.917 1.594 ( -2.503 -2.628 -1.476) 3.918 1.619 ( 5.007 3.427 -3.056) 6.794 1.676 ( 1.802 2.668 1.624) 3.606 1.754 ( 1.464 0.829 1.509) 2.260 1.954 ( -0.999 2.027 2.405) 3.300 2.073 ( -2.530 -1.049 1.889) 3.327 2.142 ( 2.199 7.121 3.946) 8.433 2.200 ( -0.058 1.337 3.416) 3.669 2.310 ( 1.136 0.426 -0.866) 1.491 2.404 ( 5.461 -1.725 -4.540) 7.308 2.555 ( -2.464 0.519 -3.025) 3.936 2.726 ( 1.604 0.358 0.490) 1.715 2.829 ( -3.544 -1.883 4.094) 5.733 2.927 ( 0.432 -0.685 6.267) 6.319 3.043 ( -2.776 -0.963 6.692) 7.309 3.296 ( 1.180 2.154 -2.198) 3.296 3.431 ( -1.181 -1.600 -2.163) 2.938 3.659 ( 2.627 -1.506 -0.207) 3.035 3.713 ( -7.664 0.462 -1.845) 7.896 3.814 ( -1.355 1.509 0.802) 2.181 4.084 ( 8.363 -5.144 -6.182) 11.602 4.256 ( -7.425 -2.892 0.113) 7.969 10.840 ( 0.609 0.179 0.664) 0.919 10.975 ( 0.460 -0.032 -0.957) 1.063 11.185 ( -0.185 -0.019 0.770) 0.792 11.278 ( -0.303 0.074 0.027) 0.313 14.561 ( 1.590 -0.092 -0.468) 1.660 14.717 ( -3.123 0.611 1.123) 3.375 33.326 ( 8.026 1.031 -1.003) 8.153 33.900 ( -10.065 1.994 5.570) 11.675 ======================= Grid point 152 (76/114) ======================= q-point: (-0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -0.088 4.275 4.962) 6.550 1.042 ( 3.650 3.286 -1.654) 5.182 1.229 ( 0.580 4.001 0.431) 4.066 1.367 ( 5.759 0.545 -2.874) 6.459 1.428 ( 2.955 -1.111 -4.262) 5.304 1.461 ( -0.912 3.385 -1.147) 3.689 1.542 ( -3.493 1.216 -2.434) 4.428 1.640 ( -1.364 0.797 -3.946) 4.251 1.734 ( 6.721 -4.425 1.013) 8.110 1.834 ( 4.745 -2.127 2.744) 5.880 1.938 ( 1.091 3.391 5.678) 6.703 2.048 ( 1.099 2.724 3.751) 4.764 2.100 ( -0.409 5.346 6.095) 8.118 2.208 ( 0.224 0.323 4.848) 4.864 2.318 ( 3.098 1.994 0.410) 3.708 2.432 ( 1.092 0.936 -6.348) 6.509 2.503 ( -2.267 0.223 -3.464) 4.146 2.735 ( -3.188 -1.082 0.325) 3.382 2.831 ( -1.350 -1.610 4.176) 4.675 2.928 ( -1.897 2.382 1.952) 3.617 3.052 ( -2.067 -0.846 5.197) 5.656 3.286 ( 1.935 1.004 -3.954) 4.515 3.435 ( 0.304 -2.587 -2.225) 3.426 3.589 ( -8.789 -1.460 -1.432) 9.024 3.704 ( 2.083 -0.211 -0.926) 2.289 3.771 ( -1.109 1.730 -0.633) 2.150 4.184 ( -6.064 -6.522 4.251) 9.868 4.319 ( 10.423 -5.356 -6.439) 13.371 10.851 ( 0.861 0.326 1.180) 1.497 10.969 ( -0.226 0.216 -1.813) 1.840 11.193 ( 0.308 -0.126 1.368) 1.408 11.270 ( -0.564 0.030 -0.352) 0.665 14.585 ( 2.229 0.038 -0.116) 2.232 14.671 ( -3.007 0.592 0.354) 3.085 33.414 ( 8.994 2.147 0.433) 9.257 33.740 ( -12.975 2.313 3.392) 13.609 ======================= Grid point 153 (77/114) ======================= q-point: (-0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( -5.065 4.273 7.403) 9.936 1.073 ( 3.301 7.800 3.027) 8.995 1.116 ( 1.707 3.694 -3.120) 5.128 1.350 ( 0.609 1.868 -5.327) 5.678 1.432 ( -3.033 2.675 -3.311) 5.226 1.442 ( -0.596 -1.663 -1.453) 2.287 1.521 ( 1.302 -1.135 -1.827) 2.514 1.580 ( -0.767 -0.919 -3.760) 3.946 1.860 ( 0.943 -1.087 3.155) 3.467 1.917 ( 4.560 2.648 6.548) 8.408 1.939 ( 0.180 2.553 4.731) 5.379 2.057 ( 2.343 2.356 5.981) 6.842 2.103 ( 3.297 -1.752 2.389) 4.433 2.236 ( 1.051 0.576 3.497) 3.697 2.357 ( 4.636 2.292 1.053) 5.278 2.379 ( 1.025 1.334 -4.508) 4.812 2.442 ( -4.348 0.302 -3.092) 5.344 2.617 ( -8.417 3.453 -5.256) 10.507 2.853 ( -2.910 0.446 1.650) 3.375 2.890 ( 1.908 0.630 0.352) 2.040 3.073 ( -0.703 -1.497 5.001) 5.268 3.254 ( -0.751 0.970 -4.968) 5.117 3.515 ( 4.107 -4.377 -0.101) 6.003 3.525 ( -4.745 -3.159 -1.221) 5.830 3.712 ( 0.579 0.482 -0.737) 1.054 3.749 ( 0.960 0.792 -0.895) 1.533 4.178 ( -11.468 -4.801 7.868) 14.713 4.521 ( 11.565 -6.711 -8.180) 15.675 10.865 ( 1.092 0.423 1.527) 1.924 10.945 ( -0.936 0.623 -2.487) 2.729 11.208 ( 0.550 -0.170 1.742) 1.835 11.262 ( -0.549 -0.290 -0.675) 0.917 14.616 ( 2.685 0.202 0.282) 2.707 14.629 ( -2.178 0.470 -0.365) 2.258 33.510 ( 4.153 2.036 2.928) 5.474 33.541 ( -8.356 2.976 1.698) 9.031 ======================= Grid point 154 (78/114) ======================= q-point: (-0.12 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -4.710 3.886 7.200) 9.440 0.964 ( 1.728 8.858 10.439) 13.800 1.184 ( 4.940 -2.926 -4.706) 7.423 1.257 ( -1.236 3.888 -10.824) 11.568 1.369 ( -7.525 -1.516 2.642) 8.118 1.456 ( -0.543 -1.695 -2.174) 2.810 1.486 ( 0.211 -0.587 -3.353) 3.410 1.631 ( 2.969 -1.821 -1.057) 3.640 1.838 ( -5.055 0.900 3.322) 6.116 1.906 ( 4.693 8.282 10.645) 14.281 1.948 ( 0.072 0.892 -1.280) 1.562 2.099 ( -2.162 -0.066 3.470) 4.089 2.174 ( 2.199 0.442 -3.428) 4.097 2.221 ( -1.433 1.117 -0.917) 2.035 2.301 ( -3.202 2.801 -1.092) 4.392 2.376 ( -0.722 -1.006 -3.330) 3.553 2.402 ( 0.485 0.612 -2.274) 2.404 2.539 ( 9.296 3.647 0.931) 10.029 2.825 ( -2.358 -1.225 -0.423) 2.691 2.897 ( 0.565 0.660 0.831) 1.202 3.118 ( 0.417 -1.499 4.796) 5.042 3.215 ( -1.971 -1.205 -3.170) 3.923 3.520 ( -2.501 -3.638 -0.896) 4.504 3.617 ( 4.458 -1.348 -0.063) 4.658 3.711 ( 0.450 0.888 0.379) 1.065 3.770 ( 3.509 -0.543 -1.042) 3.700 4.081 ( -15.083 -1.761 6.064) 16.351 4.693 ( 5.581 -6.589 -7.232) 11.263 10.883 ( 1.306 0.463 1.570) 2.094 10.906 ( -1.339 0.986 -2.427) 2.942 11.227 ( 0.590 -0.121 1.825) 1.922 11.257 ( -0.625 -0.778 -1.175) 1.542 14.597 ( -1.322 0.267 -0.873) 1.607 14.655 ( 3.087 0.104 0.785) 3.187 33.318 ( -11.830 3.584 1.423) 12.443 33.656 ( 10.641 0.808 5.757) 12.125 ======================= Grid point 158 (79/114) ======================= q-point: ( 0.38 0.38 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -0.562 0.000 -0.356) 0.666 1.105 ( 4.616 -0.000 -2.926) 5.465 1.128 ( 5.792 -0.000 -3.598) 6.818 1.262 ( 5.938 -0.000 -3.756) 7.026 1.454 ( 0.544 -0.000 2.708) 2.762 1.458 ( 3.635 -0.000 -1.771) 4.043 1.515 ( -0.395 0.000 -0.956) 1.035 1.672 ( 8.133 -0.000 -0.132) 8.134 1.713 ( -1.182 0.000 -1.841) 2.188 1.863 ( -0.544 0.000 0.048) 0.546 1.992 ( -1.116 0.000 1.927) 2.227 2.019 ( -1.158 0.000 3.765) 3.939 2.199 ( -0.786 0.000 4.857) 4.920 2.222 ( 0.116 -0.000 -2.093) 2.096 2.329 ( 7.041 -0.000 -2.006) 7.321 2.455 ( 2.544 -0.000 0.610) 2.616 2.492 ( -0.539 0.000 -1.117) 1.240 2.682 ( -7.428 0.000 4.094) 8.481 2.848 ( 4.828 -0.000 -4.324) 6.481 2.950 ( 3.938 -0.000 9.818) 10.578 3.019 ( -1.996 0.000 7.805) 8.056 3.372 ( 1.683 -0.000 -2.343) 2.885 3.389 ( -3.876 0.000 -0.779) 3.954 3.623 ( 3.073 -0.000 0.839) 3.185 3.715 ( -8.735 0.000 -2.255) 9.021 3.838 ( 0.307 -0.000 1.692) 1.719 3.986 ( 4.563 -0.000 -6.038) 7.568 4.215 ( -9.201 0.000 -2.894) 9.645 10.843 ( 0.687 -0.000 0.773) 1.035 10.974 ( 0.509 -0.000 -0.876) 1.014 11.185 ( -0.257 0.000 0.725) 0.769 11.279 ( -0.285 0.000 -0.008) 0.285 14.559 ( 1.659 -0.000 -0.469) 1.724 14.726 ( -3.229 0.000 1.086) 3.407 33.341 ( 8.653 -0.000 -0.270) 8.657 33.936 ( -9.461 0.000 5.897) 11.148 ======================= Grid point 159 (80/114) ======================= q-point: (-0.50 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 1.445 3.594 0.195) 3.878 1.115 ( -1.831 0.892 -0.112) 2.040 1.243 ( 8.067 -0.724 0.710) 8.131 1.331 ( 7.937 -1.588 -4.570) 9.295 1.440 ( -3.948 -0.459 -0.051) 3.975 1.488 ( -0.162 1.222 -0.913) 1.534 1.541 ( 2.963 -3.171 -1.496) 4.590 1.687 ( 1.490 1.834 -3.756) 4.437 1.744 ( 2.603 2.089 -1.021) 3.491 1.803 ( -1.133 1.881 -0.869) 2.361 1.988 ( 0.652 1.235 4.256) 4.479 2.057 ( -0.015 -0.866 4.441) 4.525 2.197 ( -1.842 1.083 4.770) 5.226 2.234 ( 0.152 -1.438 2.254) 2.678 2.374 ( 3.334 3.703 3.024) 5.829 2.454 ( 3.160 1.821 -3.670) 5.174 2.520 ( 2.434 -0.460 -2.507) 3.524 2.647 ( -5.678 -4.289 3.138) 7.777 2.875 ( 3.680 2.055 -1.031) 4.340 3.003 ( 1.918 2.881 7.044) 7.849 3.055 ( -0.926 0.791 8.462) 8.549 3.321 ( -0.234 1.906 -1.900) 2.701 3.382 ( -0.863 -1.516 -3.445) 3.862 3.569 ( -10.400 0.009 -3.601) 11.006 3.682 ( 3.087 -1.301 1.111) 3.529 3.832 ( -0.616 2.618 0.680) 2.774 4.003 ( -3.919 -5.945 -3.035) 7.740 4.169 ( 1.817 -3.857 -4.235) 6.010 10.858 ( 0.877 0.137 1.330) 1.599 10.971 ( -0.189 -0.017 -1.516) 1.528 11.191 ( 0.293 -0.026 1.314) 1.346 11.271 ( -0.656 0.030 -0.464) 0.804 14.586 ( 2.449 -0.009 -0.079) 2.450 14.684 ( -3.239 0.282 0.220) 3.259 33.458 ( 9.434 0.933 1.841) 9.657 33.811 ( -10.861 1.853 3.066) 11.436 ======================= Grid point 160 (81/114) ======================= q-point: (-0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -2.849 4.455 2.367) 5.793 1.100 ( 3.382 1.026 -2.963) 4.612 1.300 ( 1.021 3.725 2.098) 4.396 1.368 ( -2.063 -2.105 -1.577) 3.343 1.441 ( -2.842 1.345 -1.792) 3.619 1.466 ( 6.327 -0.886 -3.690) 7.377 1.549 ( -2.119 3.696 0.384) 4.278 1.648 ( -0.290 3.229 -4.049) 5.187 1.755 ( 3.903 -3.445 1.073) 5.315 1.814 ( -1.964 -4.312 -2.082) 5.176 2.021 ( 2.416 1.071 5.108) 5.751 2.080 ( 0.610 0.053 2.848) 2.913 2.163 ( -2.944 2.675 5.019) 6.404 2.268 ( 1.686 1.086 4.268) 4.716 2.389 ( 2.103 0.709 0.744) 2.341 2.424 ( 0.206 2.291 -2.271) 3.232 2.541 ( 2.830 3.562 -0.616) 4.591 2.629 ( -4.560 -1.961 -1.369) 5.149 2.885 ( 2.312 3.024 3.716) 5.320 2.982 ( -1.659 4.530 3.504) 5.963 3.055 ( -1.582 0.639 7.025) 7.229 3.304 ( 0.814 1.849 -5.482) 5.842 3.397 ( 1.826 -3.381 -0.843) 3.934 3.448 ( -4.643 -1.731 -3.197) 5.897 3.729 ( 2.133 0.374 -0.387) 2.200 3.777 ( -0.988 1.640 -1.870) 2.676 4.022 ( -6.940 -6.058 4.495) 10.250 4.292 ( 5.399 -9.234 -6.406) 12.468 10.875 ( 0.972 0.243 1.723) 1.993 10.954 ( -0.882 0.125 -2.094) 2.275 11.205 ( 0.653 -0.061 1.692) 1.815 11.258 ( -0.876 -0.036 -0.785) 1.177 14.621 ( 2.894 0.132 0.433) 2.930 14.640 ( -2.558 0.314 -0.532) 2.631 33.576 ( 8.669 2.257 3.603) 9.656 33.639 ( -9.756 3.423 0.688) 10.362 ======================= Grid point 161 (82/114) ======================= q-point: (-0.25 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -3.929 4.405 2.748) 6.511 1.111 ( -0.122 -0.897 -2.686) 2.834 1.241 ( -0.089 6.657 4.365) 7.961 1.346 ( -6.972 0.091 -1.204) 7.075 1.370 ( -0.829 2.737 -5.594) 6.283 1.447 ( 0.922 2.558 1.174) 2.962 1.511 ( 0.501 2.148 -3.061) 3.772 1.613 ( 2.679 1.107 -2.019) 3.533 1.778 ( -8.085 -5.025 -0.680) 9.544 1.896 ( 2.940 -4.271 -0.566) 5.216 2.040 ( 0.098 2.047 4.056) 4.544 2.103 ( -0.777 -0.651 1.776) 2.045 2.137 ( 0.756 0.832 4.204) 4.352 2.288 ( 1.268 1.331 2.130) 2.814 2.354 ( -2.107 2.256 -4.292) 5.287 2.422 ( 0.841 0.508 -1.449) 1.751 2.461 ( -3.088 3.713 -0.766) 4.890 2.633 ( 6.744 2.956 2.118) 7.662 2.860 ( -1.709 5.130 3.473) 6.426 2.926 ( -0.927 0.799 1.465) 1.909 3.081 ( 0.453 -0.758 5.649) 5.717 3.228 ( -2.064 2.271 -4.805) 5.701 3.425 ( -0.425 -2.756 -2.056) 3.465 3.542 ( 7.516 -3.979 0.431) 8.515 3.725 ( 0.380 0.521 -0.046) 0.646 3.766 ( 1.800 0.263 -3.253) 3.727 4.008 ( -9.798 -3.602 6.186) 12.134 4.459 ( 3.165 -10.381 -5.840) 12.325 10.893 ( 1.048 0.274 1.868) 2.160 10.924 ( -1.385 0.400 -2.391) 2.792 11.224 ( 0.766 -0.058 1.804) 1.960 11.243 ( -0.940 -0.270 -0.972) 1.379 14.604 ( -1.709 0.206 -1.024) 2.003 14.661 ( 2.951 0.289 0.955) 3.115 33.439 ( -9.281 4.694 -0.521) 10.414 33.703 ( 9.928 2.363 4.793) 11.274 ======================= Grid point 162 (83/114) ======================= q-point: (-0.12 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -0.686 3.320 2.610) 4.278 1.088 ( -4.727 -0.223 -0.592) 4.769 1.185 ( 1.289 4.652 5.425) 7.262 1.230 ( -9.251 -1.281 -0.083) 9.340 1.248 ( -4.422 3.081 -4.776) 7.201 1.443 ( 1.201 2.455 -0.629) 2.805 1.508 ( 3.181 -0.480 -4.439) 5.482 1.625 ( -0.005 -1.033 -0.066) 1.035 1.755 ( -2.609 -2.855 -0.673) 3.926 1.939 ( 0.373 -1.130 -3.236) 3.448 2.009 ( -1.537 3.334 0.208) 3.677 2.127 ( -1.573 0.176 -0.621) 1.700 2.136 ( -0.455 -2.504 3.523) 4.346 2.197 ( -6.839 4.285 -6.310) 10.244 2.292 ( 0.685 1.593 -0.596) 1.833 2.438 ( 3.898 1.397 3.138) 5.196 2.450 ( 4.326 1.427 -1.499) 4.795 2.676 ( 0.416 2.296 3.052) 3.842 2.796 ( 0.945 3.322 1.570) 3.794 2.936 ( 1.568 0.006 2.882) 3.281 3.132 ( 0.921 -1.446 4.433) 4.753 3.168 ( -1.260 0.692 -1.590) 2.144 3.457 ( 0.697 -2.397 -1.319) 2.823 3.660 ( 3.510 -1.358 0.698) 3.828 3.740 ( 1.406 1.181 0.326) 1.864 3.793 ( 4.794 -2.337 -4.249) 6.819 3.923 ( -9.979 -0.025 4.445) 10.924 4.579 ( -1.564 -8.664 -4.148) 9.732 10.886 ( -1.426 0.615 -2.154) 2.655 10.913 ( 1.166 0.264 1.675) 2.058 11.231 ( -1.047 -0.526 -1.077) 1.591 11.243 ( 0.707 -0.019 1.664) 1.808 14.579 ( -1.098 0.100 -1.162) 1.602 14.699 ( 2.460 0.155 1.482) 2.877 33.274 ( -4.869 4.429 -1.957) 6.867 33.825 ( 7.969 1.429 6.891) 10.632 ======================= Grid point 167 (84/114) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( -1.527 0.000 0.307) 1.557 1.113 ( 3.604 -0.000 -0.498) 3.638 1.299 ( -4.045 0.000 -0.190) 4.050 1.399 ( 7.368 -0.000 -4.938) 8.870 1.403 ( 2.860 -0.000 4.196) 5.078 1.513 ( 0.252 -0.000 0.253) 0.357 1.537 ( 1.677 -0.000 -2.741) 3.214 1.643 ( -7.184 0.000 -6.447) 9.653 1.765 ( -0.311 0.000 -1.873) 1.899 1.769 ( -0.933 0.000 -1.400) 1.682 2.034 ( 1.987 -0.000 4.477) 4.898 2.082 ( 1.224 -0.000 2.479) 2.765 2.206 ( -2.965 0.000 5.413) 6.172 2.262 ( 3.778 -0.000 3.452) 5.118 2.441 ( -0.033 0.000 3.002) 3.003 2.470 ( 0.458 -0.000 -0.266) 0.530 2.532 ( -7.977 0.000 1.623) 8.141 2.604 ( 8.519 -0.000 -1.960) 8.742 2.944 ( 4.415 -0.000 1.881) 4.799 3.017 ( -7.425 0.000 4.230) 8.546 3.124 ( 1.635 -0.000 7.661) 7.833 3.333 ( -0.687 0.000 -5.687) 5.729 3.335 ( 2.185 -0.000 0.238) 2.198 3.453 ( -3.618 0.000 -4.142) 5.500 3.718 ( 2.129 -0.000 3.102) 3.762 3.852 ( -5.142 0.000 -5.914) 7.837 3.892 ( 1.643 -0.000 3.798) 4.138 4.127 ( 0.374 -0.000 -5.823) 5.835 10.878 ( 0.890 -0.000 1.770) 1.981 10.955 ( -0.835 0.000 -1.907) 2.082 11.205 ( 0.682 -0.000 1.688) 1.820 11.258 ( -0.941 0.000 -0.837) 1.259 14.623 ( 3.053 -0.000 0.484) 3.091 14.644 ( -2.773 0.000 -0.606) 2.839 33.610 ( 10.139 -0.000 4.239) 10.989 33.691 ( -10.568 0.000 0.389) 10.575 ======================= Grid point 168 (85/114) ======================= q-point: (-0.38 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -1.821 5.493 -0.079) 5.788 1.135 ( 0.374 1.694 -2.174) 2.781 1.241 ( -5.341 -3.322 0.390) 6.302 1.380 ( -4.544 1.998 -3.921) 6.326 1.451 ( 1.167 3.310 0.754) 3.590 1.507 ( 4.304 -1.733 -2.127) 5.103 1.540 ( -1.640 0.717 0.006) 1.790 1.568 ( -7.003 -5.760 -3.000) 9.551 1.740 ( 0.738 3.299 -0.398) 3.404 1.795 ( 3.867 -1.916 -0.322) 4.327 2.083 ( 1.395 0.976 4.287) 4.613 2.099 ( 0.983 0.110 0.117) 0.996 2.156 ( -7.106 0.395 4.704) 8.531 2.315 ( 1.724 0.674 1.244) 2.231 2.414 ( -2.225 0.334 -0.925) 2.433 2.451 ( -1.254 1.728 -0.251) 2.150 2.477 ( -1.601 0.097 -0.336) 1.638 2.693 ( 5.632 0.781 0.782) 5.739 2.907 ( -7.830 -1.017 1.523) 8.042 3.013 ( 3.234 1.347 2.886) 4.539 3.122 ( -1.524 4.664 8.347) 9.683 3.292 ( -1.127 0.869 -5.491) 5.673 3.411 ( 4.042 1.454 -1.229) 4.468 3.443 ( 7.513 -2.051 0.119) 7.789 3.755 ( -2.394 1.255 -4.029) 4.852 3.762 ( 0.849 -0.821 1.414) 1.842 3.929 ( -1.627 -0.295 3.832) 4.173 4.165 ( 0.163 -9.555 -5.242) 10.900 10.898 ( 0.779 0.067 1.959) 2.110 10.930 ( -1.329 0.096 -2.138) 2.520 11.224 ( 0.856 -0.004 1.807) 2.000 11.240 ( -1.055 -0.038 -1.004) 1.457 14.608 ( -1.947 0.064 -1.189) 2.283 14.668 ( 3.159 0.164 1.130) 3.359 33.540 ( -9.331 2.157 -1.765) 9.739 33.760 ( 10.167 1.356 5.678) 11.723 ======================= Grid point 169 (86/114) ======================= q-point: (-0.25 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -4.749 3.818 0.362) 6.104 1.080 ( -3.235 2.264 -1.062) 4.089 1.182 ( -8.766 -1.878 -0.303) 8.970 1.274 ( -10.575 -1.270 -4.240) 11.464 1.415 ( -0.068 7.463 -0.526) 7.482 1.508 ( 1.998 1.333 2.892) 3.759 1.540 ( 1.207 0.235 -1.222) 1.733 1.566 ( -0.357 -3.945 -2.269) 4.565 1.707 ( 1.650 2.590 -0.600) 3.129 1.866 ( 1.103 -3.511 -2.663) 4.543 2.031 ( -10.573 -1.538 4.732) 11.685 2.083 ( 0.184 1.223 -0.872) 1.513 2.158 ( 1.842 0.140 1.006) 2.104 2.313 ( -0.674 1.366 -1.962) 2.484 2.339 ( -2.139 3.880 -1.192) 4.588 2.440 ( 1.590 -0.851 -3.820) 4.225 2.472 ( 2.902 1.291 1.045) 3.343 2.723 ( -1.078 0.877 2.129) 2.542 2.891 ( -0.752 -3.487 1.858) 4.022 2.978 ( 0.840 8.007 3.104) 8.628 3.121 ( 0.987 0.694 6.441) 6.553 3.228 ( -1.118 2.564 -2.554) 3.788 3.432 ( 4.870 1.182 -3.559) 6.146 3.606 ( 7.100 -2.447 2.163) 7.815 3.714 ( 0.541 -1.684 -3.118) 3.585 3.784 ( 1.174 0.616 0.057) 1.327 3.904 ( -5.088 -0.299 3.635) 6.260 4.298 ( -0.460 -11.420 -2.521) 11.704 10.898 ( -1.519 0.274 -2.111) 2.615 10.916 ( 0.699 -0.007 1.862) 1.988 11.222 ( -1.023 -0.142 -0.954) 1.406 11.243 ( 0.796 0.014 1.668) 1.848 14.581 ( -1.130 0.039 -1.426) 1.820 14.709 ( 2.542 0.436 1.697) 3.087 33.383 ( -6.676 3.141 -3.287) 8.077 33.890 ( 8.971 2.726 6.390) 11.347 ======================= Grid point 170 (87/114) ======================= q-point: (-0.12 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( -1.319 -1.098 1.370) 2.196 0.945 ( -11.877 3.215 -3.344) 12.750 1.054 ( -12.343 -3.734 -2.264) 13.093 1.162 ( -2.902 -2.299 1.159) 3.879 1.330 ( 1.718 6.793 4.045) 8.090 1.519 ( 0.645 1.867 -3.311) 3.855 1.526 ( 2.002 3.206 2.729) 4.662 1.635 ( 4.600 -1.415 -2.939) 5.638 1.716 ( 1.167 -1.468 -1.943) 2.700 1.890 ( -0.518 -1.943 -5.439) 5.798 1.965 ( -9.213 -6.111 1.802) 11.201 2.036 ( -1.729 3.189 -1.253) 3.838 2.146 ( -1.861 4.049 -1.724) 4.778 2.210 ( 0.054 2.785 0.819) 2.904 2.342 ( 3.202 1.929 -1.127) 3.905 2.442 ( -0.908 -1.301 -5.144) 5.383 2.518 ( 4.311 0.926 1.090) 4.542 2.661 ( -5.115 1.381 -0.494) 5.321 2.919 ( 1.688 3.889 5.962) 7.315 2.974 ( 3.440 -0.755 3.488) 4.957 3.145 ( -0.474 0.578 3.278) 3.362 3.194 ( 1.709 1.551 0.799) 2.442 3.466 ( 3.803 0.473 -2.319) 4.479 3.651 ( -1.494 -1.732 -0.781) 2.417 3.775 ( 1.101 2.191 -2.480) 3.488 3.818 ( 7.211 -3.124 -0.820) 7.902 3.852 ( -4.767 -0.345 2.659) 5.469 4.412 ( -2.743 -8.658 0.029) 9.082 10.865 ( -1.283 0.356 -1.725) 2.179 10.935 ( 0.766 -0.135 1.436) 1.633 11.208 ( -0.943 -0.227 -0.733) 1.216 11.260 ( 0.574 0.021 1.357) 1.474 14.563 ( -0.518 0.065 -1.317) 1.416 14.736 ( 1.106 0.482 2.072) 2.398 33.261 ( -2.572 2.587 -4.221) 5.579 33.976 ( 5.307 3.327 6.844) 9.278 ======================= Grid point 176 (88/114) ======================= q-point: (-0.38 -0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -9.680 0.000 -1.223) 9.757 1.093 ( -3.676 0.000 -2.197) 4.282 1.184 ( -10.859 0.000 -5.801) 12.311 1.188 ( -4.255 0.000 -0.474) 4.281 1.468 ( 1.610 -0.000 0.489) 1.683 1.525 ( -1.713 0.000 -2.156) 2.753 1.535 ( 1.088 -0.000 -1.685) 2.006 1.543 ( 3.619 -0.000 3.978) 5.378 1.771 ( -0.635 0.000 -3.114) 3.178 1.835 ( 3.754 -0.000 0.872) 3.854 1.993 ( -15.339 0.000 6.560) 16.683 2.097 ( -0.335 0.000 -2.409) 2.433 2.163 ( 3.981 -0.000 2.636) 4.774 2.342 ( 0.470 -0.000 -0.905) 1.020 2.345 ( -1.743 0.000 -5.181) 5.467 2.471 ( 1.794 -0.000 1.361) 2.252 2.504 ( 0.860 -0.000 -0.041) 0.861 2.766 ( 4.254 -0.000 0.822) 4.333 2.780 ( -7.237 0.000 0.121) 7.238 3.085 ( 2.617 -0.000 2.587) 3.680 3.168 ( -2.606 0.000 7.849) 8.270 3.258 ( -1.124 0.000 -4.108) 4.259 3.483 ( 5.988 -0.000 -4.587) 7.543 3.564 ( 9.817 -0.000 5.155) 11.088 3.692 ( -2.727 0.000 -6.778) 7.306 3.767 ( -1.473 0.000 4.217) 4.467 4.007 ( 4.119 -0.000 5.689) 7.024 4.016 ( -3.928 0.000 -5.610) 6.848 10.902 ( -1.521 0.000 -2.022) 2.531 10.916 ( 0.445 -0.000 1.904) 1.955 11.221 ( -1.022 0.000 -0.950) 1.395 11.244 ( 0.828 -0.000 1.667) 1.862 14.581 ( -1.122 0.000 -1.561) 1.923 14.716 ( 2.768 -0.000 1.818) 3.312 33.428 ( -7.677 0.000 -3.821) 8.576 33.934 ( 9.836 -0.000 6.713) 11.908 ======================= Grid point 177 (89/114) ======================= q-point: (-0.25 -0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( -10.947 1.852 1.077) 11.155 0.949 ( -14.877 -3.625 -2.509) 15.517 1.064 ( -10.581 2.877 -1.385) 11.052 1.163 ( 2.238 1.319 -0.871) 2.740 1.441 ( -12.189 -4.756 -2.041) 13.242 1.500 ( 0.430 4.212 -0.725) 4.295 1.561 ( 7.309 -2.537 -0.718) 7.770 1.598 ( 3.664 2.491 2.714) 5.196 1.740 ( -0.149 -1.537 -3.064) 3.432 1.834 ( 0.044 2.600 0.885) 2.747 1.915 ( -4.643 -0.942 2.792) 5.499 2.068 ( -1.767 0.199 -2.553) 3.111 2.218 ( 2.336 0.937 3.129) 4.016 2.302 ( -1.281 1.420 -3.591) 4.068 2.336 ( 1.321 -1.349 -6.122) 6.406 2.458 ( 0.774 3.816 -1.184) 4.070 2.539 ( 3.654 -0.445 1.960) 4.170 2.697 ( -3.532 1.315 0.039) 3.769 2.860 ( 2.722 -4.299 2.116) 5.511 3.060 ( -2.449 3.487 -0.238) 4.268 3.179 ( 0.536 1.399 5.822) 6.012 3.224 ( -0.877 0.270 -1.699) 1.931 3.521 ( 6.279 2.454 -4.671) 8.202 3.622 ( -1.787 0.228 -4.099) 4.478 3.725 ( 6.511 -2.819 2.159) 7.417 3.774 ( -2.308 -1.994 3.069) 4.327 3.901 ( -2.689 3.713 -1.255) 4.753 4.169 ( 2.711 -7.743 5.127) 9.674 10.872 ( -1.416 0.134 -1.720) 2.232 10.929 ( 0.185 -0.185 1.578) 1.600 11.205 ( -0.831 -0.032 -0.644) 1.052 11.260 ( 0.570 0.017 1.319) 1.437 14.564 ( -0.362 0.016 -1.583) 1.624 14.753 ( 1.504 0.472 2.258) 2.753 33.312 ( -5.124 0.986 -4.976) 7.210 34.072 ( 8.298 2.531 6.305) 10.724 ======================= Grid point 178 (90/114) ======================= q-point: (-0.12 -0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -15.582 1.992 2.694) 15.938 0.824 ( -8.638 -8.463 5.539) 13.301 0.915 ( -1.608 1.527 -2.795) 3.568 1.165 ( 2.107 1.138 -1.153) 2.658 1.395 ( -9.809 -10.233 0.251) 14.177 1.448 ( 1.787 4.503 0.663) 4.890 1.596 ( 1.243 3.127 0.459) 3.396 1.657 ( 4.188 -0.598 -5.002) 6.551 1.751 ( 2.182 3.121 -0.560) 3.849 1.840 ( 1.123 -1.966 1.380) 2.652 1.867 ( -1.221 1.210 -1.542) 2.309 2.021 ( -2.768 0.508 -2.133) 3.531 2.170 ( -4.186 5.240 -0.514) 6.726 2.248 ( -0.555 1.554 1.931) 2.540 2.377 ( 1.339 -0.572 -7.820) 7.954 2.421 ( 3.544 1.428 -1.541) 4.120 2.586 ( 1.784 2.831 -0.426) 3.373 2.632 ( -0.836 1.065 0.867) 1.607 2.953 ( 0.410 -2.720 3.787) 4.681 3.010 ( -0.189 -0.605 -0.634) 0.897 3.163 ( -1.549 1.594 1.976) 2.974 3.235 ( 1.711 0.043 1.516) 2.286 3.541 ( 5.177 3.484 -3.810) 7.312 3.593 ( -0.929 -2.343 -1.970) 3.199 3.784 ( -1.833 -2.349 0.694) 3.059 3.800 ( -1.544 1.322 -2.666) 3.353 3.864 ( 3.810 -2.068 0.920) 4.432 4.315 ( 0.891 -5.120 6.933) 8.665 10.846 ( -0.982 0.161 -1.188) 1.549 10.943 ( 0.211 -0.545 0.938) 1.105 11.194 ( -0.587 -0.016 -0.166) 0.610 11.271 ( 0.195 -0.006 0.907) 0.927 14.555 ( 0.200 0.070 -1.303) 1.320 14.760 ( -0.632 0.925 2.317) 2.574 33.231 ( -1.356 0.444 -5.249) 5.440 34.125 ( 3.456 5.729 5.157) 8.448 ======================= Grid point 185 (91/114) ======================= q-point: (-0.25 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( -12.355 0.000 6.116) 13.786 0.777 ( -11.129 0.000 3.062) 11.543 0.971 ( -5.439 0.000 -2.579) 6.019 1.126 ( -18.788 0.000 -0.079) 18.788 1.239 ( 1.517 -0.000 1.281) 1.985 1.523 ( -0.187 0.000 -1.862) 1.871 1.634 ( 7.060 -0.000 -3.344) 7.812 1.687 ( -0.506 0.000 -5.277) 5.301 1.725 ( 7.298 -0.000 5.685) 9.251 1.873 ( -0.086 0.000 -0.056) 0.102 1.888 ( -0.843 0.000 1.711) 1.907 2.026 ( -2.674 0.000 -3.009) 4.025 2.233 ( -1.770 0.000 4.014) 4.387 2.265 ( -4.156 0.000 -2.388) 4.793 2.364 ( 8.829 -0.000 -9.066) 12.655 2.515 ( 1.174 -0.000 -1.127) 1.628 2.559 ( 2.524 -0.000 -0.221) 2.534 2.678 ( -1.840 0.000 0.136) 1.845 2.877 ( 2.192 -0.000 2.354) 3.217 3.013 ( -5.345 0.000 -3.244) 6.253 3.192 ( -1.647 0.000 -2.091) 2.662 3.229 ( 0.832 -0.000 4.625) 4.699 3.551 ( -0.047 0.000 -3.237) 3.237 3.626 ( 5.800 -0.000 -7.098) 9.166 3.735 ( -2.583 0.000 2.402) 3.527 3.778 ( 2.031 -0.000 3.040) 3.655 3.863 ( -4.056 0.000 -2.160) 4.595 4.231 ( 5.485 -0.000 11.489) 12.731 10.849 ( -1.087 0.000 -1.224) 1.637 10.933 ( -0.295 0.000 1.108) 1.146 11.194 ( -0.509 0.000 -0.099) 0.518 11.271 ( 0.153 -0.000 0.859) 0.872 14.556 ( 0.274 -0.000 -1.436) 1.461 14.777 ( -0.211 0.000 2.322) 2.331 33.237 ( -2.768 0.000 -5.593) 6.240 34.223 ( 7.341 -0.000 3.869) 8.298 ======================= Grid point 186 (92/114) ======================= q-point: (-0.12 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( -11.542 3.819 9.640) 15.516 0.668 ( -5.922 -6.415 12.198) 15.001 0.913 ( 2.130 -0.272 -2.315) 3.157 1.017 ( -11.533 -11.104 4.234) 16.560 1.282 ( 3.068 0.224 2.446) 3.930 1.496 ( -0.582 0.818 -2.785) 2.961 1.627 ( -0.210 3.681 -5.647) 6.744 1.694 ( 4.002 -0.005 -3.666) 5.427 1.815 ( 1.587 2.356 -0.078) 2.842 1.875 ( 0.215 1.132 1.552) 1.933 1.896 ( 4.923 -0.200 2.030) 5.329 1.972 ( -2.708 0.135 -2.938) 3.998 2.171 ( -4.189 3.361 -0.496) 5.393 2.248 ( -1.552 -0.603 4.652) 4.941 2.365 ( -0.250 3.779 -9.642) 10.360 2.491 ( 4.207 2.655 -5.060) 7.096 2.609 ( -2.900 0.416 -0.469) 2.967 2.670 ( 6.004 -1.285 -0.583) 6.168 2.875 ( -7.274 -4.328 -1.754) 8.644 2.983 ( 1.549 -0.868 -1.076) 2.076 3.160 ( -1.967 0.694 1.154) 2.384 3.258 ( 1.005 -0.289 1.567) 1.883 3.555 ( 0.993 -0.040 -0.580) 1.151 3.657 ( 6.701 2.653 -3.923) 8.206 3.730 ( -1.177 -1.643 1.175) 2.338 3.780 ( -2.149 0.498 -1.383) 2.603 3.854 ( 1.818 -4.423 -0.245) 4.788 4.354 ( 2.035 -0.753 12.264) 12.455 10.833 ( -0.546 0.026 -0.612) 0.821 10.936 ( -0.416 -0.663 0.390) 0.874 11.190 ( -0.193 0.062 0.547) 0.583 11.273 ( -0.231 -0.038 0.510) 0.561 14.556 ( 0.704 0.029 -1.062) 1.274 14.764 ( -2.569 0.916 1.868) 3.305 33.200 ( 1.083 -0.484 -5.123) 5.258 34.262 ( 1.852 6.295 -0.162) 6.564 ======================= Grid point 194 (93/114) ======================= q-point: (-0.12 -0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( -8.015 0.000 13.050) 15.315 0.595 ( -6.679 0.000 16.287) 17.603 0.888 ( -2.212 0.000 21.999) 22.110 0.968 ( 7.674 -0.000 -6.063) 9.780 1.344 ( 3.689 -0.000 2.271) 4.332 1.451 ( -2.324 0.000 -5.973) 6.409 1.644 ( 1.135 -0.000 -4.190) 4.341 1.698 ( -0.497 0.000 -2.829) 2.873 1.825 ( -1.626 0.000 -2.705) 3.156 1.868 ( -1.126 0.000 -0.406) 1.197 1.928 ( -1.820 0.000 -1.286) 2.228 2.010 ( 7.870 -0.000 2.170) 8.164 2.143 ( -2.884 0.000 0.251) 2.894 2.268 ( 0.700 -0.000 5.779) 5.821 2.333 ( -2.421 0.000 -12.212) 12.449 2.515 ( -1.266 0.000 -6.684) 6.803 2.543 ( -1.768 0.000 -4.811) 5.125 2.678 ( -12.126 0.000 -4.035) 12.780 2.729 ( 3.985 -0.000 -0.359) 4.001 3.005 ( 1.534 -0.000 -0.652) 1.667 3.153 ( -1.775 0.000 3.335) 3.778 3.271 ( 0.908 -0.000 -0.379) 0.984 3.593 ( 2.072 -0.000 0.267) 2.090 3.709 ( -0.152 0.000 0.259) 0.301 3.723 ( 0.287 -0.000 -1.309) 1.340 3.758 ( -2.997 0.000 -0.884) 3.125 3.904 ( 18.417 -0.000 2.480) 18.583 4.419 ( -2.327 0.000 13.420) 13.620 10.828 ( 0.008 -0.000 -0.035) 0.036 10.922 ( -0.902 0.000 -0.101) 0.908 11.195 ( 0.088 -0.000 1.243) 1.246 11.271 ( -0.206 0.000 0.370) 0.423 14.564 ( 1.117 -0.000 -0.709) 1.323 14.730 ( -4.496 0.000 0.851) 4.576 33.213 ( 5.272 -0.000 -3.603) 6.386 34.281 ( -5.563 0.000 -9.274) 10.815 ======================= Grid point 195 (94/114) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 6.125 -0.000 -4.198) 7.425 0.926 ( -6.125 0.000 4.198) 7.425 1.063 ( -6.616 0.000 -7.785) 10.216 1.063 ( 6.616 -0.000 7.785) 10.216 1.505 ( -7.659 0.000 -7.784) 10.920 1.505 ( 7.659 -0.000 7.784) 10.920 1.605 ( -3.985 0.000 -0.943) 4.095 1.605 ( 3.985 -0.000 0.943) 4.095 1.775 ( -2.776 0.000 -18.393) 18.602 1.775 ( 2.776 -0.000 18.393) 18.602 1.876 ( -0.112 0.000 -1.880) 1.883 1.876 ( 0.112 -0.000 1.880) 1.883 2.231 ( -0.466 0.000 -1.158) 1.248 2.231 ( 0.466 -0.000 1.158) 1.248 2.297 ( 6.562 -0.000 -3.661) 7.514 2.297 ( -6.562 0.000 3.661) 7.514 2.401 ( -1.163 0.000 -0.130) 1.170 2.401 ( 1.163 -0.000 0.130) 1.170 2.895 ( -2.546 0.000 -4.778) 5.414 2.895 ( 2.546 -0.000 4.778) 5.414 3.212 ( 1.282 -0.000 -3.849) 4.057 3.212 ( -1.282 0.000 3.849) 4.057 3.617 ( -2.001 0.000 -1.131) 2.299 3.617 ( 2.001 -0.000 1.131) 2.299 3.729 ( 1.466 -0.000 -1.161) 1.870 3.729 ( -1.466 0.000 1.161) 1.870 4.490 ( 20.233 -0.000 -9.370) 22.297 4.490 ( -20.233 0.000 9.370) 22.297 10.867 ( -1.270 0.000 -1.115) 1.690 10.867 ( 1.270 -0.000 1.115) 1.690 11.255 ( 0.023 -0.000 -1.925) 1.925 11.255 ( -0.023 0.000 1.925) 1.925 14.612 ( -3.241 0.000 -0.163) 3.245 14.612 ( 3.241 -0.000 0.163) 3.245 33.539 ( -20.408 0.000 -3.935) 20.784 33.539 ( 20.408 -0.000 3.935) 20.784 ======================= Grid point 197 (95/114) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( -3.710 -1.666 -1.288) 4.266 0.931 ( -2.345 0.571 -8.077) 8.429 0.982 ( 1.958 -1.947 -9.725) 10.109 1.180 ( 4.812 0.666 9.658) 10.811 1.369 ( -6.815 -1.201 -6.905) 9.776 1.534 ( -2.374 3.857 1.901) 4.912 1.577 ( 0.850 2.052 3.851) 4.446 1.675 ( -0.621 -3.834 -12.740) 13.319 1.694 ( 3.263 -0.278 -1.993) 3.834 1.863 ( -1.362 -1.780 4.394) 4.933 1.891 ( 1.170 -1.302 -1.347) 2.209 1.961 ( 3.182 -2.270 9.845) 10.593 2.132 ( -4.135 0.980 0.360) 4.265 2.192 ( -5.858 -2.104 -1.022) 6.308 2.324 ( 3.925 1.424 4.729) 6.309 2.364 ( -1.336 1.499 -1.435) 2.468 2.415 ( 2.377 -1.367 1.229) 3.006 2.488 ( 12.016 -3.218 2.026) 12.603 2.828 ( -3.484 1.070 -3.784) 5.254 2.943 ( 2.107 0.537 3.797) 4.375 3.201 ( 0.602 1.403 -2.295) 2.756 3.223 ( 0.517 0.016 2.612) 2.662 3.586 ( -1.296 1.457 -0.099) 1.952 3.656 ( 3.219 1.031 1.571) 3.727 3.709 ( -1.059 0.294 0.593) 1.249 3.752 ( 1.679 -1.140 -1.012) 2.267 4.219 ( -24.632 -0.398 5.399) 25.220 4.627 ( 9.954 1.837 -11.081) 15.009 10.850 ( -0.981 -0.386 -1.115) 1.535 10.895 ( 1.375 -0.560 1.177) 1.894 11.240 ( -0.407 0.281 -2.098) 2.156 11.261 ( 0.063 0.098 1.275) 1.280 14.580 ( -1.716 -0.103 -0.325) 1.749 14.665 ( 4.511 0.150 0.284) 4.522 33.297 ( -14.730 -0.656 0.963) 14.776 33.816 ( 17.543 2.486 8.433) 19.623 ======================= Grid point 198 (96/114) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( -4.675 -0.472 2.258) 5.214 0.886 ( -1.417 -2.681 -11.827) 12.210 1.018 ( 5.982 -5.130 -11.575) 14.003 1.217 ( -5.777 -1.171 0.821) 5.951 1.334 ( 1.926 0.254 6.808) 7.080 1.463 ( -1.395 3.406 3.050) 4.781 1.577 ( 2.417 0.890 -2.804) 3.807 1.645 ( -5.399 -6.069 -7.560) 11.097 1.706 ( -0.027 3.585 2.123) 4.167 1.858 ( -0.379 1.631 0.590) 1.775 1.915 ( 0.718 -0.527 -2.346) 2.510 1.976 ( -1.150 1.210 -0.236) 1.686 2.128 ( 0.801 0.653 -0.214) 1.055 2.167 ( -3.154 -2.988 1.793) 4.701 2.304 ( 0.338 3.201 -1.185) 3.430 2.408 ( 1.875 -2.374 2.463) 3.901 2.506 ( 4.529 -1.404 5.321) 7.127 2.709 ( 7.091 -4.069 6.005) 10.144 2.742 ( -3.599 -0.166 -0.940) 3.723 2.974 ( 1.687 0.176 1.426) 2.216 3.171 ( 0.745 2.049 -1.832) 2.847 3.242 ( 0.783 0.754 2.608) 2.826 3.534 ( -1.680 2.983 0.444) 3.452 3.664 ( 0.273 0.036 -0.379) 0.468 3.727 ( 2.113 0.984 0.237) 2.342 3.786 ( 1.749 -1.101 -0.963) 2.279 3.974 ( -16.936 -2.830 3.927) 17.614 4.609 ( 1.637 3.354 -9.802) 10.488 10.840 ( -0.683 -0.394 -0.955) 1.238 10.927 ( 1.101 -0.750 1.114) 1.736 11.219 ( -0.673 0.386 -1.613) 1.790 11.269 ( 0.378 0.003 0.779) 0.866 14.562 ( -1.132 -0.057 -0.384) 1.197 14.720 ( 3.988 0.518 0.298) 4.032 33.185 ( -6.966 -2.128 2.015) 7.557 33.990 ( 10.386 4.450 7.312) 13.459 ======================= Grid point 199 (97/114) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( -5.054 -0.303 -8.685) 10.053 0.843 ( 0.074 -0.653 -1.097) 1.279 1.106 ( -4.432 -2.463 -4.273) 6.631 1.167 ( 2.408 -3.565 -1.474) 4.548 1.395 ( 1.972 1.226 6.714) 7.104 1.451 ( 0.172 -0.516 1.756) 1.838 1.564 ( -0.814 2.837 1.665) 3.388 1.609 ( -1.813 0.664 1.227) 2.288 1.681 ( -1.387 -2.413 -3.181) 4.227 1.863 ( 1.741 -2.794 -3.027) 4.472 1.865 ( -1.440 3.152 -2.575) 4.317 1.971 ( 1.818 1.040 -1.490) 2.571 2.132 ( 0.509 0.471 -0.660) 0.957 2.187 ( -1.107 -3.795 1.603) 4.265 2.266 ( 0.768 2.877 0.379) 3.002 2.465 ( -3.606 -2.121 0.855) 4.270 2.501 ( 2.742 4.980 -1.128) 5.796 2.667 ( -4.604 0.864 1.339) 4.872 2.919 ( 5.194 -5.270 6.544) 9.878 3.017 ( 2.316 -1.615 1.279) 3.100 3.166 ( 2.165 0.690 -0.820) 2.416 3.239 ( -0.968 1.412 2.196) 2.785 3.484 ( -0.897 1.916 0.745) 2.243 3.650 ( -3.260 -1.108 -1.791) 3.881 3.724 ( 1.741 1.259 0.517) 2.210 3.812 ( 0.145 -1.402 -0.806) 1.623 3.908 ( -2.600 -1.451 2.557) 3.925 4.517 ( -1.700 2.933 -6.275) 7.132 10.833 ( -0.356 -0.218 -0.549) 0.690 10.951 ( 0.591 -0.488 0.679) 1.024 11.200 ( -0.472 0.251 -0.840) 0.996 11.277 ( 0.346 -0.043 0.414) 0.541 14.548 ( -0.719 0.017 -0.214) 0.751 14.755 ( 2.207 0.475 0.125) 2.261 33.166 ( -2.228 -1.855 1.172) 3.127 34.057 ( 4.514 3.196 3.585) 6.591 ======================= Grid point 200 (98/114) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( -0.000 0.000 0.000) 0.000 0.860 ( 0.000 0.000 -0.000) 0.000 1.052 ( -0.000 0.000 -0.000) 0.000 1.229 ( -0.000 0.000 -0.000) 0.000 1.432 ( 0.000 -0.000 -0.000) 0.000 1.436 ( -0.000 0.000 0.000) 0.000 1.557 ( -0.000 0.000 0.000) 0.000 1.595 ( 0.000 0.000 0.000) 0.000 1.674 ( -0.000 0.000 -0.000) 0.000 1.819 ( 0.000 0.000 -0.000) 0.000 1.919 ( -0.000 0.000 0.000) 0.000 1.960 ( -0.000 -0.000 -0.000) 0.000 2.123 ( 0.000 -0.000 -0.000) 0.000 2.225 ( 0.000 0.000 0.000) 0.000 2.270 ( -0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.558 ( -0.000 0.000 0.000) 0.000 2.595 ( 0.000 0.000 -0.000) 0.000 3.013 ( -0.000 0.000 -0.000) 0.000 3.055 ( -0.000 0.000 0.000) 0.000 3.183 ( -0.000 0.000 0.000) 0.000 3.215 ( -0.000 0.000 -0.000) 0.000 3.468 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.734 ( 0.000 0.000 0.000) 0.000 3.821 ( -0.000 0.000 -0.000) 0.000 3.911 ( 0.000 0.000 0.000) 0.000 4.463 ( 0.000 0.000 -0.000) 0.000 10.831 ( -0.000 0.000 0.000) 0.000 10.960 ( -0.000 0.000 0.000) 0.000 11.193 ( -0.000 0.000 0.000) 0.000 11.281 ( 0.000 0.000 0.000) 0.000 14.542 ( -0.000 0.000 0.000) 0.000 14.767 ( -0.000 0.000 0.000) 0.000 33.169 ( -0.000 0.000 0.000) 0.000 34.072 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 206 (99/114) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 2.567 -0.000 -6.482) 6.972 0.867 ( -3.364 0.000 -2.706) 4.317 0.939 ( 5.093 -0.000 -18.232) 18.930 1.177 ( -6.554 0.000 -4.346) 7.864 1.335 ( 3.893 -0.000 3.944) 5.542 1.507 ( -3.525 0.000 -15.508) 15.903 1.565 ( -0.952 0.000 3.933) 4.046 1.609 ( -2.430 0.000 6.008) 6.481 1.779 ( 3.787 -0.000 1.975) 4.272 1.887 ( 2.049 -0.000 2.833) 3.496 1.896 ( 2.523 -0.000 -3.375) 4.213 2.005 ( -2.394 0.000 5.374) 5.883 2.120 ( -1.087 0.000 7.586) 7.663 2.143 ( 0.660 -0.000 1.180) 1.352 2.346 ( -2.250 0.000 0.166) 2.257 2.406 ( 2.881 -0.000 2.438) 3.774 2.424 ( 1.887 -0.000 3.714) 4.166 2.621 ( 10.311 -0.000 2.132) 10.529 2.774 ( -3.300 0.000 -3.750) 4.995 2.974 ( -0.573 0.000 2.817) 2.875 3.215 ( 0.479 -0.000 -2.703) 2.745 3.243 ( 1.110 -0.000 2.667) 2.889 3.583 ( -1.451 0.000 1.043) 1.787 3.709 ( 1.163 -0.000 0.249) 1.190 3.713 ( -5.113 0.000 -0.031) 5.113 3.737 ( 4.597 -0.000 1.289) 4.775 3.932 ( -16.072 0.000 -0.639) 16.084 4.655 ( 1.046 -0.000 -10.912) 10.962 10.834 ( -0.508 0.000 -0.647) 0.822 10.914 ( 1.430 -0.000 0.692) 1.588 11.225 ( -0.708 0.000 -1.873) 2.002 11.269 ( 0.282 -0.000 0.732) 0.785 14.561 ( -1.024 0.000 -0.370) 1.089 14.730 ( 4.300 -0.000 0.728) 4.361 33.155 ( -7.165 0.000 2.593) 7.619 34.071 ( 9.311 -0.000 11.906) 15.115 ======================= Grid point 207 (100/114) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 2.606 0.543 -8.093) 8.519 0.841 ( 4.797 3.035 -3.498) 6.668 0.957 ( 4.088 -4.554 -14.748) 15.967 1.120 ( -0.018 -2.649 -3.306) 4.237 1.387 ( -1.855 -1.499 -0.927) 2.558 1.429 ( -0.107 -2.569 -3.154) 4.070 1.536 ( -0.137 4.301 3.499) 5.546 1.619 ( -2.079 -1.422 3.416) 4.244 1.788 ( 0.576 4.250 2.542) 4.986 1.875 ( -1.888 2.190 0.239) 2.901 1.945 ( 3.650 -1.848 -1.378) 4.317 1.966 ( -1.264 1.762 -2.047) 2.982 2.155 ( -0.145 1.082 8.627) 8.696 2.164 ( 2.046 1.258 1.112) 2.647 2.327 ( -0.858 -1.248 -2.369) 2.812 2.394 ( -1.215 2.516 3.940) 4.830 2.549 ( 3.253 -5.381 5.544) 8.383 2.697 ( -2.850 3.270 -2.587) 5.050 2.783 ( 7.509 -3.418 5.532) 9.933 2.966 ( -2.668 -1.370 1.405) 3.312 3.188 ( -1.324 0.653 -1.092) 1.837 3.268 ( 1.118 0.542 0.896) 1.532 3.548 ( -2.458 2.144 1.571) 3.621 3.609 ( -7.239 -1.223 -0.420) 7.354 3.745 ( 1.905 -1.330 -0.607) 2.401 3.784 ( 2.429 1.469 -0.688) 2.921 3.856 ( 0.218 -2.330 -0.210) 2.349 4.568 ( -4.726 0.904 -9.592) 10.731 10.829 ( -0.052 -0.089 -0.202) 0.227 10.937 ( 1.149 -0.394 0.280) 1.247 11.207 ( -0.658 0.161 -1.135) 1.321 11.276 ( 0.378 -0.023 0.345) 0.513 14.548 ( -0.742 -0.011 -0.154) 0.758 14.774 ( 2.266 0.599 0.632) 2.428 33.126 ( -0.642 -0.839 2.418) 2.638 34.166 ( 1.436 3.196 8.742) 9.418 ======================= Grid point 208 (101/114) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 9.049 5.728 -7.372) 13.001 0.879 ( 5.960 1.614 -0.300) 6.182 0.994 ( 0.916 -5.193 -9.086) 10.505 1.153 ( 0.906 -0.606 -1.147) 1.583 1.428 ( 2.712 -5.541 -1.868) 6.446 1.456 ( -0.007 1.049 0.729) 1.277 1.522 ( 0.279 0.059 5.920) 5.927 1.621 ( -0.744 -0.701 -1.228) 1.598 1.723 ( -1.293 5.600 2.696) 6.348 1.813 ( -3.652 0.519 0.656) 3.747 1.929 ( 2.913 2.545 -3.189) 5.013 2.006 ( 3.753 -0.598 -1.743) 4.181 2.156 ( 1.422 2.601 1.998) 3.574 2.186 ( -0.534 0.762 5.771) 5.846 2.310 ( 0.333 1.962 0.197) 2.000 2.380 ( -3.271 -2.533 1.375) 4.360 2.597 ( -0.643 5.074 -1.363) 5.293 2.635 ( 0.831 -0.404 0.610) 1.107 2.940 ( 3.390 -3.593 5.651) 7.506 2.979 ( -2.684 -4.452 1.735) 5.480 3.171 ( -1.705 -0.813 1.445) 2.378 3.255 ( -0.166 2.223 -0.526) 2.291 3.485 ( -3.415 1.584 1.470) 4.041 3.588 ( 0.257 -2.235 -1.241) 2.569 3.775 ( 0.974 1.987 0.159) 2.219 3.802 ( 3.857 -1.140 -1.253) 4.213 3.893 ( 0.294 -1.570 -1.354) 2.094 4.446 ( -6.137 -0.849 -6.235) 8.789 10.832 ( 0.349 0.037 0.317) 0.473 10.954 ( 0.604 -0.356 -0.258) 0.748 11.195 ( -0.256 0.106 -0.260) 0.380 11.281 ( 0.117 -0.012 -0.048) 0.127 14.542 ( -0.180 -0.039 0.124) 0.222 14.780 ( -0.102 0.792 0.238) 0.833 33.164 ( 2.903 -0.303 1.698) 3.377 34.133 ( -3.165 3.575 3.894) 6.161 ======================= Grid point 209 (102/114) ======================= q-point: ( 0.50 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 8.562 3.633 1.438) 9.411 0.899 ( 6.804 5.677 0.091) 8.862 1.077 ( 7.986 -3.279 -3.366) 9.266 1.187 ( 1.085 -3.495 -2.097) 4.218 1.412 ( -1.250 1.530 -3.361) 3.898 1.479 ( 0.175 4.011 0.691) 4.073 1.566 ( -0.581 -1.970 2.744) 3.428 1.584 ( -0.664 2.520 -2.701) 3.753 1.685 ( -0.087 -1.205 2.081) 2.406 1.802 ( -0.507 -2.026 3.049) 3.696 1.946 ( 2.986 1.285 1.609) 3.627 2.031 ( 3.320 4.092 1.677) 5.530 2.148 ( 2.203 2.087 -2.028) 3.651 2.185 ( -1.958 -1.322 3.056) 3.863 2.301 ( -0.518 2.011 2.086) 2.943 2.376 ( 0.604 -0.946 1.309) 1.724 2.541 ( -2.435 0.873 -1.493) 2.987 2.648 ( 5.008 1.634 0.318) 5.278 2.988 ( -2.396 -0.664 -0.657) 2.571 3.003 ( -4.177 -2.802 1.072) 5.143 3.160 ( -2.665 0.139 2.833) 3.892 3.223 ( 0.638 0.920 -2.792) 3.008 3.448 ( -1.952 -0.766 -0.499) 2.155 3.634 ( 2.489 -1.648 0.194) 2.991 3.741 ( -2.192 1.600 -0.086) 2.715 3.831 ( -1.602 0.882 -0.124) 1.833 3.921 ( 6.229 -1.033 -4.540) 7.777 4.406 ( -3.423 -4.936 0.530) 6.030 10.840 ( 0.696 0.234 0.882) 1.148 10.958 ( -0.027 -0.006 -0.924) 0.924 11.195 ( 0.250 -0.084 0.551) 0.611 11.278 ( -0.283 0.034 -0.488) 0.565 14.547 ( 0.649 -0.080 0.326) 0.731 14.756 ( -2.083 0.519 0.015) 2.147 33.214 ( 4.799 1.482 0.762) 5.080 34.040 ( -6.700 1.818 0.316) 6.949 ======================= Grid point 210 (103/114) ======================= q-point: (-0.38 0.12 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 3.868 2.020 -2.587) 5.073 0.985 ( 7.591 4.652 8.824) 12.535 1.185 ( -2.431 4.062 1.241) 4.894 1.225 ( 9.824 -0.634 -0.534) 9.859 1.343 ( -1.907 2.178 -7.083) 7.651 1.429 ( -0.117 -0.239 -1.130) 1.161 1.496 ( -2.879 1.102 -2.445) 3.934 1.635 ( 2.253 -1.869 -1.060) 3.114 1.736 ( 3.399 -3.311 1.349) 4.933 1.867 ( 1.819 -1.392 4.415) 4.974 1.956 ( 1.576 3.424 4.855) 6.147 2.016 ( 2.944 6.315 7.712) 10.394 2.131 ( -0.672 1.110 1.148) 1.732 2.214 ( 1.212 -2.226 -2.432) 3.513 2.267 ( 1.598 3.366 1.203) 3.916 2.418 ( -3.166 -2.388 1.358) 4.192 2.491 ( -1.172 0.027 -2.367) 2.642 2.717 ( 4.702 -0.238 -1.182) 4.854 2.883 ( -5.903 5.351 -5.958) 9.949 2.959 ( -4.933 -1.060 0.427) 5.064 3.139 ( -1.516 -0.068 1.898) 2.430 3.213 ( 0.006 -0.731 -3.793) 3.863 3.452 ( -0.184 -2.782 -0.577) 2.848 3.681 ( -4.499 0.271 -0.189) 4.511 3.689 ( 1.418 -1.266 1.566) 2.463 3.780 ( -3.729 -0.357 -0.535) 3.784 4.032 ( 14.048 0.393 -6.591) 15.522 4.472 ( -3.116 -6.725 6.634) 9.947 10.852 ( 0.973 0.444 1.390) 1.754 10.944 ( -0.625 0.446 -1.542) 1.722 11.208 ( 0.607 -0.307 1.220) 1.397 11.269 ( -0.527 0.017 -0.877) 1.024 14.563 ( 1.349 -0.002 0.446) 1.421 14.715 ( -3.425 0.199 -0.046) 3.431 33.260 ( 7.311 3.081 -0.354) 7.942 33.913 ( -10.702 -0.430 -1.972) 10.891 ======================= Grid point 211 (104/114) ======================= q-point: (-0.25 0.12 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 7.902 1.115 -5.797) 9.863 1.025 ( -0.177 2.925 10.202) 10.614 1.059 ( -4.704 7.686 7.763) 11.894 1.198 ( -3.461 3.349 -9.955) 11.058 1.382 ( 6.789 -0.447 1.406) 6.948 1.438 ( 1.858 -2.256 -2.371) 3.763 1.490 ( -0.098 -3.347 -2.070) 3.937 1.634 ( -4.606 -2.028 -1.431) 5.232 1.876 ( 8.163 -1.037 0.403) 8.238 1.887 ( 1.813 4.240 6.432) 7.914 1.964 ( 1.370 4.416 6.927) 8.328 2.017 ( 2.859 3.387 3.220) 5.478 2.132 ( 1.329 0.670 2.175) 2.636 2.240 ( 1.230 -1.921 -3.066) 3.821 2.278 ( 3.388 1.744 1.764) 4.199 2.366 ( -4.073 0.676 -0.641) 4.178 2.438 ( -4.119 0.563 -5.347) 6.773 2.610 ( -12.371 4.975 -6.096) 14.661 2.810 ( 4.775 0.757 0.135) 4.836 2.921 ( -3.255 -0.770 -0.880) 3.459 3.155 ( 0.259 -1.533 3.083) 3.452 3.203 ( -0.482 -1.171 -3.826) 4.030 3.513 ( 2.538 -3.591 -0.149) 4.400 3.624 ( -4.671 -1.336 -0.594) 4.895 3.709 ( 0.306 -0.012 0.559) 0.637 3.751 ( -2.589 -0.937 0.563) 2.810 4.222 ( 19.664 -0.817 -8.300) 21.359 4.527 ( -8.633 -5.467 9.770) 14.137 10.866 ( 1.151 0.656 1.693) 2.150 10.916 ( -1.090 0.783 -1.840) 2.277 11.229 ( 0.606 -0.437 1.667) 1.827 11.257 ( -0.448 -0.143 -1.236) 1.323 14.585 ( 1.909 0.197 0.398) 1.960 14.663 ( -3.818 0.125 -0.085) 3.821 33.340 ( 12.178 2.594 -0.754) 12.474 33.745 ( -15.208 -1.436 -3.048) 15.577 ======================= Grid point 212 (105/114) ======================= q-point: (-0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( 6.395 2.668 -7.910) 10.516 0.956 ( -6.395 2.668 7.910) 10.516 1.061 ( -3.027 1.110 -10.890) 11.357 1.061 ( 3.027 1.110 10.890) 11.357 1.466 ( -2.707 -2.345 -4.428) 5.695 1.466 ( 2.707 -2.345 4.428) 5.695 1.573 ( -3.771 -2.053 -1.038) 4.418 1.573 ( 3.771 -2.053 1.038) 4.418 1.896 ( -2.750 3.541 -5.231) 6.889 1.896 ( 2.750 3.541 5.231) 6.889 1.933 ( -0.132 6.657 -11.508) 13.295 1.933 ( 0.132 6.657 11.508) 13.295 2.201 ( -5.133 -1.374 -5.737) 7.820 2.201 ( 5.133 -1.374 5.737) 7.820 2.351 ( -9.247 1.872 -1.095) 9.498 2.351 ( 9.247 1.872 1.095) 9.498 2.383 ( -2.668 0.177 -1.106) 2.894 2.383 ( 2.668 0.177 1.106) 2.894 2.877 ( -2.970 -0.860 -3.545) 4.704 2.877 ( 2.970 -0.860 3.545) 4.704 3.196 ( 0.097 -1.162 -3.838) 4.011 3.196 ( -0.097 -1.162 3.838) 4.011 3.592 ( -2.642 -1.841 -1.163) 3.424 3.592 ( 2.642 -1.841 1.163) 3.424 3.729 ( -0.418 -0.227 -0.417) 0.632 3.729 ( 0.418 -0.227 0.417) 0.632 4.458 ( 18.004 -2.410 -9.797) 20.638 4.458 ( -18.004 -2.410 9.797) 20.638 10.880 ( -1.248 0.777 -1.626) 2.192 10.880 ( 1.248 0.777 1.626) 2.192 11.249 ( -0.256 -0.341 -1.718) 1.770 11.249 ( 0.256 -0.341 1.718) 1.770 14.615 ( -3.025 0.186 -0.167) 3.036 14.615 ( 3.025 0.186 0.167) 3.036 33.524 ( -17.852 -0.421 -1.938) 17.962 33.524 ( 17.852 -0.421 1.938) 17.962 ======================= Grid point 216 (106/114) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 6.039 -0.000 -4.315) 7.422 0.888 ( 3.620 -0.000 -13.166) 13.655 0.970 ( 10.918 -0.000 -4.078) 11.655 1.151 ( 6.653 -0.000 -2.111) 6.979 1.300 ( 0.803 -0.000 -5.164) 5.226 1.466 ( 2.165 -0.000 4.349) 4.858 1.554 ( -5.579 0.000 4.718) 7.307 1.605 ( 0.734 -0.000 2.227) 2.345 1.796 ( -5.188 0.000 -1.053) 5.294 1.867 ( -0.584 0.000 0.465) 0.747 1.955 ( 5.601 -0.000 -5.411) 7.788 1.996 ( 1.657 -0.000 -0.073) 1.659 2.186 ( -4.844 0.000 8.281) 9.593 2.215 ( 2.461 -0.000 2.688) 3.644 2.280 ( -0.166 0.000 -0.356) 0.393 2.465 ( 0.025 -0.000 2.835) 2.835 2.519 ( -0.216 0.000 3.732) 3.739 2.712 ( 2.094 -0.000 -3.092) 3.734 2.880 ( 1.993 -0.000 3.602) 4.116 2.907 ( -0.939 0.000 5.067) 5.154 3.154 ( -3.112 0.000 1.937) 3.665 3.296 ( 2.023 -0.000 -1.864) 2.751 3.517 ( -5.442 0.000 2.472) 5.977 3.554 ( 0.503 -0.000 -0.497) 0.708 3.777 ( 4.403 -0.000 -2.453) 5.041 3.828 ( 0.562 -0.000 -1.535) 1.635 3.836 ( 1.164 -0.000 0.642) 1.329 4.434 ( -8.625 0.000 -9.128) 12.559 10.832 ( 0.499 -0.000 0.462) 0.680 10.948 ( 0.923 -0.000 -0.413) 1.011 11.197 ( -0.369 0.000 -0.376) 0.527 11.281 ( 0.169 -0.000 -0.066) 0.181 14.541 ( -0.256 0.000 0.170) 0.307 14.794 ( -0.324 0.000 0.470) 0.571 33.159 ( 4.105 -0.000 2.380) 4.746 34.196 ( -5.154 0.000 5.995) 7.906 ======================= Grid point 217 (107/114) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 5.932 0.696 -5.338) 8.011 0.956 ( 10.856 -2.619 -4.062) 11.883 1.073 ( 11.929 4.118 -2.595) 12.884 1.147 ( -1.854 0.107 0.424) 1.905 1.421 ( 7.683 -3.095 0.164) 8.285 1.485 ( -0.546 2.043 1.330) 2.499 1.525 ( -1.863 -2.894 2.012) 3.987 1.616 ( 0.668 1.960 1.637) 2.640 1.723 ( -3.619 -1.020 -1.570) 4.075 1.826 ( -0.898 5.042 0.978) 5.214 1.989 ( 4.353 2.083 -1.988) 5.219 2.042 ( 5.373 -1.466 -2.096) 5.951 2.168 ( -3.901 -1.786 5.208) 6.748 2.244 ( 1.829 2.008 2.984) 4.035 2.296 ( 0.081 -1.679 -0.386) 1.725 2.411 ( 0.068 5.639 3.563) 6.670 2.562 ( -2.874 -2.356 -0.317) 3.730 2.706 ( 3.350 2.847 -1.423) 4.621 2.864 ( -4.723 -5.102 1.394) 7.091 2.997 ( 3.565 1.305 5.973) 7.077 3.150 ( -1.318 -0.996 4.916) 5.186 3.285 ( 0.919 2.550 -3.660) 4.554 3.453 ( -4.958 0.842 1.861) 5.363 3.588 ( 3.318 -1.260 -0.236) 3.557 3.769 ( -4.126 0.497 -2.245) 4.723 3.859 ( 3.319 -2.274 -4.564) 6.084 3.861 ( 2.552 0.329 2.085) 3.311 4.288 ( -8.579 -2.697 -6.405) 11.040 10.845 ( 0.895 0.113 1.056) 1.389 10.955 ( 0.400 -0.131 -1.029) 1.111 11.195 ( 0.100 0.009 0.402) 0.414 11.279 ( -0.222 0.013 -0.520) 0.566 14.544 ( 0.571 -0.054 0.414) 0.707 14.773 ( -2.347 0.468 0.081) 2.395 33.242 ( 6.825 0.532 2.205) 7.192 34.108 ( -8.481 2.016 2.302) 9.016 ======================= Grid point 218 (108/114) ======================= q-point: ( 0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 3.633 3.213 -2.197) 5.324 1.091 ( 2.477 2.045 -1.816) 3.690 1.159 ( 11.918 -1.912 2.051) 12.243 1.215 ( 7.307 -1.027 0.564) 7.400 1.428 ( -1.146 4.606 -1.318) 4.926 1.500 ( 0.336 -2.528 1.283) 2.854 1.565 ( -0.139 -2.818 -1.102) 3.030 1.567 ( -0.216 4.018 -2.855) 4.934 1.695 ( -0.578 2.951 0.731) 3.095 1.803 ( 1.536 -1.630 3.361) 4.039 2.009 ( 1.817 1.399 3.069) 3.831 2.123 ( 1.574 0.510 2.900) 3.339 2.174 ( 6.149 0.531 -4.343) 7.546 2.247 ( 1.241 3.288 3.969) 5.301 2.318 ( 0.621 -0.375 1.686) 1.836 2.377 ( -0.278 1.281 1.717) 2.160 2.506 ( -3.482 1.257 -2.204) 4.309 2.732 ( 3.096 0.491 0.561) 3.185 2.889 ( -3.424 -4.037 1.830) 5.601 3.001 ( 0.078 3.951 1.133) 4.111 3.161 ( -1.478 1.106 4.964) 5.297 3.233 ( 0.366 2.400 -4.617) 5.216 3.399 ( -3.170 -0.714 -0.386) 3.272 3.647 ( 1.153 -1.285 -1.230) 2.120 3.673 ( -6.960 -0.803 -0.767) 7.048 3.817 ( -2.368 2.527 -1.350) 3.717 3.981 ( 8.974 -3.586 -4.420) 10.626 4.260 ( -5.108 -7.983 0.968) 9.526 10.862 ( 1.138 0.289 1.580) 1.968 10.950 ( -0.243 0.030 -1.611) 1.629 11.203 ( 0.541 -0.090 1.026) 1.164 11.269 ( -0.587 0.029 -0.950) 1.117 14.561 ( 1.509 -0.067 0.533) 1.602 14.727 ( -3.414 0.541 -0.154) 3.460 33.335 ( 8.567 2.153 1.653) 8.987 33.954 ( -10.696 2.537 -0.196) 10.995 ======================= Grid point 219 (109/114) ======================= q-point: (-0.38 0.25 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 5.596 2.105 -2.871) 6.633 1.066 ( -3.139 1.197 2.703) 4.312 1.268 ( 1.861 3.570 3.852) 5.572 1.330 ( -0.402 4.507 -3.036) 5.449 1.342 ( 8.272 -1.638 -2.353) 8.755 1.457 ( -2.063 3.606 0.759) 4.224 1.495 ( 0.392 3.877 -2.003) 4.382 1.598 ( -3.404 0.022 -0.570) 3.451 1.757 ( 8.117 -6.013 1.244) 10.178 1.874 ( 0.458 -3.497 1.633) 3.887 2.030 ( 2.216 1.360 3.472) 4.337 2.117 ( -0.636 0.690 2.210) 2.401 2.220 ( 0.030 3.251 2.285) 3.974 2.232 ( 4.351 3.216 -0.322) 5.420 2.337 ( 3.846 2.069 0.325) 4.380 2.370 ( -1.968 0.226 2.029) 2.835 2.454 ( 0.034 0.945 -1.014) 1.387 2.709 ( -7.206 1.571 -3.552) 8.186 2.887 ( 0.867 2.636 1.235) 3.038 2.933 ( -0.595 3.325 -0.482) 3.412 3.144 ( -0.962 1.069 4.342) 4.574 3.191 ( 0.199 0.852 -5.689) 5.756 3.408 ( 1.145 -3.642 -0.369) 3.835 3.562 ( -8.795 -3.031 -1.404) 9.408 3.701 ( 1.379 -0.518 1.536) 2.128 3.752 ( -1.718 1.426 -1.436) 2.654 4.148 ( 12.272 -4.686 -7.483) 15.118 4.331 ( -6.537 -8.748 6.821) 12.876 10.882 ( 1.236 0.453 1.975) 2.374 10.931 ( -0.831 0.345 -2.048) 2.237 11.220 ( 0.762 -0.211 1.408) 1.615 11.255 ( -0.743 -0.045 -1.264) 1.467 14.589 ( 2.260 0.102 0.515) 2.321 14.672 ( -3.570 0.438 -0.238) 3.605 33.428 ( 10.768 3.414 0.770) 11.323 33.762 ( -12.745 2.356 -1.116) 13.009 ======================= Grid point 220 (110/114) ======================= q-point: (-0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 7.165 0.778 -5.604) 9.129 1.003 ( -7.165 0.778 5.604) 9.129 1.209 ( -0.225 7.966 -7.608) 11.018 1.209 ( 0.225 7.966 7.608) 11.018 1.417 ( 0.211 -0.345 -0.872) 0.961 1.417 ( -0.211 -0.345 0.872) 0.961 1.525 ( -5.714 -0.925 -0.994) 5.873 1.525 ( 5.714 -0.925 0.994) 5.873 1.909 ( -0.860 -2.542 -1.770) 3.214 1.909 ( 0.860 -2.542 1.770) 3.214 2.081 ( -1.941 1.242 -3.471) 4.166 2.081 ( 1.941 1.242 3.471) 4.166 2.201 ( -0.128 2.378 -6.420) 6.847 2.201 ( 0.128 2.378 6.420) 6.847 2.349 ( 0.625 0.488 -2.978) 3.082 2.349 ( -0.625 0.488 2.978) 3.082 2.488 ( -9.047 5.172 -6.500) 12.282 2.488 ( 9.047 5.172 6.500) 12.282 2.882 ( -0.853 1.727 -0.401) 1.968 2.882 ( 0.853 1.727 0.401) 1.968 3.163 ( -0.363 -0.722 -4.573) 4.644 3.163 ( 0.363 -0.722 4.573) 4.644 3.512 ( -5.444 -3.946 -0.289) 6.730 3.512 ( 5.444 -3.946 0.289) 6.730 3.722 ( -0.594 -0.003 -1.494) 1.608 3.722 ( 0.594 -0.003 1.494) 1.608 4.349 ( 12.198 -5.771 -9.385) 16.437 4.349 ( -12.198 -5.771 9.385) 16.437 10.901 ( -1.192 0.621 -2.122) 2.512 10.901 ( 1.192 0.621 2.122) 2.512 11.240 ( -0.676 -0.250 -1.489) 1.654 11.240 ( 0.676 -0.250 1.489) 1.654 14.622 ( -2.937 0.332 -0.309) 2.972 14.622 ( 2.937 0.332 0.309) 2.972 33.549 ( -13.745 2.348 -0.718) 13.963 33.549 ( 13.745 2.348 0.718) 13.963 ======================= Grid point 226 (111/114) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 8.564 -0.000 -2.158) 8.832 1.063 ( 9.406 -0.000 -0.319) 9.411 1.121 ( 1.906 -0.000 1.733) 2.576 1.203 ( 5.380 -0.000 -2.104) 5.776 1.454 ( -0.707 0.000 0.867) 1.119 1.491 ( 0.457 -0.000 1.641) 1.703 1.514 ( -0.048 0.000 0.500) 0.502 1.640 ( -2.451 0.000 -5.129) 5.685 1.702 ( 4.879 -0.000 3.178) 5.823 1.850 ( -2.614 0.000 -0.916) 2.770 2.044 ( 0.712 -0.000 3.033) 3.116 2.114 ( 5.937 -0.000 0.103) 5.938 2.148 ( 4.224 -0.000 -0.934) 4.326 2.289 ( 2.953 -0.000 -0.529) 3.000 2.289 ( -0.226 0.000 4.189) 4.195 2.482 ( -2.011 0.000 -0.159) 2.017 2.495 ( -0.350 0.000 1.631) 1.668 2.748 ( -6.082 0.000 2.450) 6.557 2.787 ( 5.686 -0.000 -1.567) 5.898 3.083 ( 2.039 -0.000 3.473) 4.028 3.161 ( -0.029 0.000 6.391) 6.391 3.298 ( 1.135 -0.000 -5.460) 5.576 3.404 ( -4.839 0.000 2.855) 5.618 3.631 ( 4.231 -0.000 0.626) 4.277 3.653 ( -10.370 0.000 -4.016) 11.120 3.866 ( 2.523 -0.000 -6.154) 6.651 3.907 ( 1.757 -0.000 5.210) 5.499 4.124 ( -6.764 0.000 -6.066) 9.085 10.866 ( 1.179 -0.000 1.616) 2.000 10.950 ( -0.060 0.000 -1.598) 1.600 11.202 ( 0.509 -0.000 0.981) 1.105 11.270 ( -0.593 0.000 -0.971) 1.138 14.560 ( 1.559 -0.000 0.573) 1.661 14.736 ( -3.609 0.000 -0.203) 3.615 33.366 ( 9.303 -0.000 2.543) 9.644 33.998 ( -10.979 0.000 0.129) 10.979 ======================= Grid point 227 (112/114) ======================= q-point: ( 0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 3.034 4.241 -0.478) 5.236 1.113 ( -1.468 1.629 0.235) 2.205 1.262 ( 5.628 -2.315 -1.929) 6.384 1.293 ( 10.073 -1.657 3.747) 10.874 1.446 ( -4.478 1.952 0.805) 4.951 1.481 ( -0.869 1.403 0.354) 1.688 1.532 ( 2.981 -3.790 0.460) 4.844 1.603 ( 1.439 0.201 -4.585) 4.810 1.734 ( -0.227 2.616 -0.032) 2.626 1.790 ( -3.120 -0.924 -0.163) 3.258 2.060 ( 1.053 0.945 3.038) 3.352 2.122 ( -2.234 -0.160 1.208) 2.545 2.247 ( 5.121 -0.986 -2.163) 5.646 2.288 ( -0.787 1.289 3.364) 3.688 2.388 ( 9.605 0.725 0.190) 9.634 2.434 ( 0.281 3.990 1.360) 4.225 2.486 ( 0.220 0.957 -1.141) 1.505 2.691 ( -6.778 -1.995 1.212) 7.169 2.889 ( 6.744 -1.173 2.127) 7.168 3.064 ( -1.661 3.470 -1.058) 3.989 3.195 ( 0.511 0.889 5.685) 5.777 3.257 ( 0.707 3.350 -5.280) 6.293 3.359 ( -2.481 0.460 1.816) 3.109 3.493 ( -10.924 -1.510 -3.710) 11.636 3.694 ( 3.947 -0.007 1.153) 4.112 3.812 ( -2.932 2.635 -2.786) 4.827 3.997 ( 4.504 -5.028 -0.039) 6.750 4.093 ( -3.443 -6.883 -1.010) 7.762 10.890 ( 1.217 0.161 1.990) 2.338 10.936 ( -0.618 0.062 -1.993) 2.088 11.217 ( 0.813 -0.039 1.351) 1.577 11.254 ( -0.847 0.003 -1.304) 1.555 14.590 ( 2.532 0.010 0.601) 2.602 14.682 ( -3.806 0.228 -0.398) 3.833 33.501 ( 10.854 1.586 2.318) 11.212 33.830 ( -12.005 1.739 -1.331) 12.203 ======================= Grid point 228 (113/114) ======================= q-point: (-0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 0.614 2.487 -2.221) 3.390 1.043 ( -0.614 2.487 2.221) 3.390 1.340 ( -3.176 1.437 -1.478) 3.787 1.340 ( 3.176 1.437 1.478) 3.787 1.424 ( -5.743 0.197 0.512) 5.769 1.424 ( 5.743 0.197 -0.512) 5.769 1.580 ( -0.489 3.108 -2.558) 4.055 1.580 ( 0.489 3.108 2.558) 4.055 1.778 ( -5.115 -4.785 -1.323) 7.128 1.778 ( 5.115 -4.785 1.323) 7.128 2.089 ( -2.616 0.156 -1.696) 3.121 2.089 ( 2.616 0.156 1.696) 3.121 2.268 ( 1.674 1.692 -4.729) 5.294 2.268 ( -1.674 1.692 4.729) 5.294 2.392 ( -0.163 2.974 -1.809) 3.484 2.392 ( 0.163 2.974 1.809) 3.484 2.583 ( -10.060 0.847 -3.100) 10.561 2.583 ( 10.060 0.847 3.100) 10.561 2.966 ( -2.718 3.166 -3.962) 5.754 2.966 ( 2.718 3.166 3.962) 5.754 3.191 ( 0.517 2.986 -6.492) 7.164 3.191 ( -0.517 2.986 6.492) 7.164 3.402 ( -5.657 -3.289 -1.331) 6.678 3.402 ( 5.657 -3.289 1.331) 6.678 3.736 ( -2.396 1.089 -1.623) 3.092 3.736 ( 2.396 1.089 1.623) 3.092 4.151 ( 5.434 -8.105 -7.715) 12.440 4.151 ( -5.434 -8.105 7.715) 12.440 10.912 ( -1.074 0.268 -2.161) 2.428 10.912 ( 1.074 0.268 2.161) 2.428 11.236 ( -0.888 -0.069 -1.446) 1.698 11.236 ( 0.888 -0.069 1.446) 1.698 14.630 ( -3.223 0.216 -0.488) 3.267 14.630 ( 3.223 0.216 0.488) 3.267 33.630 ( -11.984 2.919 -1.653) 12.445 33.630 ( 11.984 2.919 1.653) 12.445 ======================= Grid point 237 (114/114) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -2.420 0.000 0.584) 2.490 1.101 ( 2.420 -0.000 -0.584) 2.490 1.322 ( 6.408 -0.000 -2.762) 6.978 1.322 ( -6.408 0.000 2.762) 6.978 1.486 ( -2.328 0.000 -3.494) 4.199 1.486 ( 2.328 -0.000 3.494) 4.199 1.538 ( -3.643 0.000 -3.438) 5.009 1.538 ( 3.643 -0.000 3.438) 5.009 1.749 ( 0.176 -0.000 -0.324) 0.369 1.749 ( -0.176 0.000 0.324) 0.369 2.093 ( -1.565 0.000 -1.361) 2.074 2.093 ( 1.565 -0.000 1.361) 2.074 2.286 ( 2.613 -0.000 -1.930) 3.248 2.286 ( -2.613 0.000 1.930) 3.248 2.469 ( 0.381 -0.000 -0.284) 0.476 2.469 ( -0.381 0.000 0.284) 0.476 2.565 ( -10.901 0.000 1.842) 11.056 2.565 ( 10.901 -0.000 -1.842) 11.056 3.006 ( -7.741 0.000 -3.906) 8.671 3.006 ( 7.741 -0.000 3.906) 8.671 3.249 ( -2.410 0.000 -4.404) 5.020 3.249 ( 2.410 -0.000 4.404) 5.020 3.370 ( -2.116 0.000 -3.734) 4.292 3.370 ( 2.116 -0.000 3.734) 4.292 3.765 ( -4.571 0.000 -2.880) 5.403 3.765 ( 4.571 -0.000 2.880) 5.403 4.001 ( -0.396 0.000 -6.900) 6.912 4.001 ( 0.396 -0.000 6.900) 6.912 10.916 ( -0.996 0.000 -2.115) 2.337 10.916 ( 0.996 -0.000 2.115) 2.337 11.236 ( -0.939 0.000 -1.453) 1.730 11.236 ( 0.939 -0.000 1.453) 1.730 14.633 ( -3.418 0.000 -0.557) 3.463 14.633 ( 3.418 -0.000 0.557) 3.463 33.675 ( -11.894 0.000 -2.235) 12.102 33.675 ( 11.894 -0.000 2.235) 12.102 =================== 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 3/13824 10.0 27.139 42.549 73.094 -0.000 10.588 -0.000 3/13824 20.0 7.391 8.966 14.084 -0.000 2.323 -0.000 3/13824 30.0 3.679 4.121 6.448 -0.000 1.066 -0.000 3/13824 40.0 2.419 2.589 4.065 -0.000 0.657 -0.000 3/13824 50.0 1.824 1.886 2.974 -0.000 0.464 -0.000 3/13824 60.0 1.480 1.490 2.357 -0.000 0.354 -0.000 3/13824 70.0 1.254 1.236 1.960 -0.000 0.284 -0.000 3/13824 80.0 1.092 1.059 1.683 -0.000 0.236 -0.000 3/13824 90.0 0.968 0.927 1.477 -0.000 0.202 -0.000 3/13824 100.0 0.871 0.826 1.317 -0.000 0.176 -0.000 3/13824 110.0 0.792 0.745 1.189 -0.000 0.156 -0.000 3/13824 120.0 0.727 0.679 1.085 -0.000 0.140 -0.000 3/13824 130.0 0.671 0.624 0.998 -0.000 0.127 -0.000 3/13824 140.0 0.624 0.578 0.924 -0.000 0.116 -0.000 3/13824 150.0 0.583 0.538 0.860 -0.000 0.107 -0.000 3/13824 160.0 0.547 0.503 0.805 -0.000 0.099 -0.000 3/13824 170.0 0.515 0.473 0.756 -0.000 0.093 -0.000 3/13824 180.0 0.487 0.446 0.714 -0.000 0.087 -0.000 3/13824 190.0 0.461 0.422 0.675 -0.000 0.082 -0.000 3/13824 200.0 0.439 0.400 0.641 -0.000 0.077 -0.000 3/13824 210.0 0.418 0.381 0.610 -0.000 0.073 -0.000 3/13824 220.0 0.399 0.363 0.582 -0.000 0.070 -0.000 3/13824 230.0 0.382 0.347 0.557 -0.000 0.066 -0.000 3/13824 240.0 0.367 0.333 0.533 -0.000 0.063 -0.000 3/13824 250.0 0.352 0.319 0.512 -0.000 0.061 -0.000 3/13824 260.0 0.339 0.307 0.492 -0.000 0.058 -0.000 3/13824 270.0 0.326 0.295 0.474 -0.000 0.056 -0.000 3/13824 280.0 0.315 0.285 0.457 -0.000 0.054 -0.000 3/13824 290.0 0.304 0.275 0.441 -0.000 0.052 -0.000 3/13824 300.0 0.294 0.266 0.427 -0.000 0.050 -0.000 3/13824 310.0 0.285 0.257 0.413 -0.000 0.048 -0.000 3/13824 320.0 0.276 0.249 0.400 -0.000 0.047 -0.000 3/13824 330.0 0.268 0.241 0.388 -0.000 0.045 -0.000 3/13824 340.0 0.261 0.234 0.377 -0.000 0.044 -0.000 3/13824 350.0 0.253 0.228 0.366 -0.000 0.043 -0.000 3/13824 360.0 0.247 0.221 0.356 -0.000 0.041 -0.000 3/13824 370.0 0.240 0.215 0.347 -0.000 0.040 -0.000 3/13824 380.0 0.234 0.210 0.338 -0.000 0.039 -0.000 3/13824 390.0 0.228 0.204 0.329 -0.000 0.038 -0.000 3/13824 400.0 0.223 0.199 0.321 -0.000 0.037 -0.000 3/13824 410.0 0.217 0.194 0.313 -0.000 0.036 -0.000 3/13824 420.0 0.212 0.190 0.306 -0.000 0.035 -0.000 3/13824 430.0 0.208 0.185 0.299 -0.000 0.034 -0.000 3/13824 440.0 0.203 0.181 0.292 -0.000 0.033 -0.000 3/13824 450.0 0.199 0.177 0.286 -0.000 0.033 -0.000 3/13824 460.0 0.195 0.173 0.280 -0.000 0.032 -0.000 3/13824 470.0 0.191 0.170 0.274 -0.000 0.031 -0.000 3/13824 480.0 0.187 0.166 0.268 -0.000 0.030 -0.000 3/13824 490.0 0.183 0.163 0.263 -0.000 0.030 -0.000 3/13824 500.0 0.180 0.160 0.258 -0.000 0.029 -0.000 3/13824 510.0 0.176 0.157 0.253 -0.000 0.029 -0.000 3/13824 520.0 0.173 0.154 0.248 -0.000 0.028 -0.000 3/13824 530.0 0.170 0.151 0.244 -0.000 0.027 -0.000 3/13824 540.0 0.167 0.148 0.239 -0.000 0.027 -0.000 3/13824 550.0 0.164 0.145 0.235 -0.000 0.026 -0.000 3/13824 560.0 0.161 0.143 0.231 -0.000 0.026 -0.000 3/13824 570.0 0.159 0.140 0.227 -0.000 0.025 -0.000 3/13824 580.0 0.156 0.138 0.223 -0.000 0.025 -0.000 3/13824 590.0 0.154 0.136 0.220 -0.000 0.025 -0.000 3/13824 600.0 0.151 0.133 0.216 -0.000 0.024 -0.000 3/13824 610.0 0.149 0.131 0.213 -0.000 0.024 -0.000 3/13824 620.0 0.147 0.129 0.209 -0.000 0.023 -0.000 3/13824 630.0 0.144 0.127 0.206 -0.000 0.023 -0.000 3/13824 640.0 0.142 0.125 0.203 -0.000 0.023 -0.000 3/13824 650.0 0.140 0.123 0.200 -0.000 0.022 -0.000 3/13824 660.0 0.138 0.121 0.197 -0.000 0.022 -0.000 3/13824 670.0 0.136 0.120 0.194 -0.000 0.021 -0.000 3/13824 680.0 0.134 0.118 0.192 -0.000 0.021 -0.000 3/13824 690.0 0.133 0.116 0.189 -0.000 0.021 -0.000 3/13824 700.0 0.131 0.115 0.186 -0.000 0.020 -0.000 3/13824 710.0 0.129 0.113 0.184 -0.000 0.020 -0.000 3/13824 720.0 0.127 0.111 0.181 -0.000 0.020 -0.000 3/13824 730.0 0.126 0.110 0.179 -0.000 0.020 -0.000 3/13824 740.0 0.124 0.108 0.177 -0.000 0.019 -0.000 3/13824 750.0 0.123 0.107 0.174 -0.000 0.019 -0.000 3/13824 760.0 0.121 0.106 0.172 -0.000 0.019 -0.000 3/13824 770.0 0.120 0.104 0.170 -0.000 0.019 -0.000 3/13824 780.0 0.118 0.103 0.168 -0.000 0.018 -0.000 3/13824 790.0 0.117 0.102 0.166 -0.000 0.018 -0.000 3/13824 800.0 0.116 0.100 0.164 -0.000 0.018 -0.000 3/13824 810.0 0.114 0.099 0.162 -0.000 0.018 -0.000 3/13824 820.0 0.113 0.098 0.160 -0.000 0.017 -0.000 3/13824 830.0 0.112 0.097 0.158 -0.000 0.017 -0.000 3/13824 840.0 0.110 0.096 0.156 -0.000 0.017 -0.000 3/13824 850.0 0.109 0.095 0.155 -0.000 0.017 -0.000 3/13824 860.0 0.108 0.094 0.153 -0.000 0.016 -0.000 3/13824 870.0 0.107 0.093 0.151 -0.000 0.016 -0.000 3/13824 880.0 0.106 0.091 0.150 -0.000 0.016 -0.000 3/13824 890.0 0.105 0.090 0.148 -0.000 0.016 -0.000 3/13824 900.0 0.104 0.089 0.146 -0.000 0.016 -0.000 3/13824 910.0 0.102 0.089 0.145 -0.000 0.015 -0.000 3/13824 920.0 0.101 0.088 0.143 -0.000 0.015 -0.000 3/13824 930.0 0.100 0.087 0.142 -0.000 0.015 -0.000 3/13824 940.0 0.099 0.086 0.140 -0.000 0.015 -0.000 3/13824 950.0 0.098 0.085 0.139 -0.000 0.015 -0.000 3/13824 960.0 0.098 0.084 0.138 -0.000 0.015 -0.000 3/13824 970.0 0.097 0.083 0.136 -0.000 0.014 -0.000 3/13824 980.0 0.096 0.082 0.135 -0.000 0.014 -0.000 3/13824 990.0 0.095 0.082 0.134 -0.000 0.014 -0.000 3/13824 1000.0 0.094 0.081 0.132 -0.000 0.014 -0.000 3/13824 Thermal conductivity related properties were written into "kappa-m886.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:29:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|