----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:06:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.571302193918385 0.000000000000000 0.000000000000000 b -4.785651096959192 8.288990847231052 0.000000000000000 c 0.000000000000000 0.000000000000000 4.606713500000000 Atomic positions (fractional): *1 F 0.57291271619059 0.42708728380941 0.72992765476313 18.998 2 F 0.57291271619059 0.14582543238117 0.72992765476313 18.998 3 F 0.85417456761883 0.42708728380941 0.72992765476313 18.998 4 F 0.14582543238117 0.57291271619059 0.27007234523687 18.998 5 F 0.42708728380941 0.85417456761883 0.27007234523687 18.998 6 F 0.42708728380941 0.57291271619059 0.27007234523687 18.998 *7 F 0.75993106899665 0.24006893100335 0.26534873162330 18.998 8 F 0.75993106899665 0.51986213799330 0.26534873162330 18.998 9 F 0.48013786200670 0.24006893100335 0.26534873162330 18.998 *10 F 0.09568574461538 0.90431425538462 0.21900566883098 18.998 11 F 0.09568574461538 0.19137148923076 0.21900566883098 18.998 12 F 0.80862851076924 0.90431425538462 0.21900566883098 18.998 13 F 0.19137148923076 0.09568574461538 0.78099433116902 18.998 14 F 0.90431425538462 0.80862851076924 0.78099433116902 18.998 15 F 0.90431425538462 0.09568574461538 0.78099433116902 18.998 16 F 0.24006893100335 0.75993106899665 0.73465126837670 18.998 17 F 0.24006893100335 0.48013786200670 0.73465126837670 18.998 18 F 0.51986213799330 0.75993106899665 0.73465126837670 18.998 *19 Na 0.34215005348404 0.34215005348404 0.00000000000000 22.990 20 Na 0.00000000000000 0.65784994651595 0.00000000000000 22.990 21 Na 0.65784994651595 0.00000000000000 0.00000000000000 22.990 22 Na 0.65784994651595 0.65784994651595 0.00000000000000 22.990 23 Na 0.00000000000000 0.34215005348404 0.00000000000000 22.990 24 Na 0.34215005348404 0.00000000000000 0.00000000000000 22.990 *25 Ti 0.66666666666667 0.33333333333333 0.49740812417293 47.867 26 Ti 0.33333333333333 0.66666666666667 0.50259187582707 47.867 *27 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.571302193918385 0.000000000000000 0.000000000000000 b -4.785651096959192 8.288990847231052 0.000000000000000 c 0.000000000000000 0.000000000000000 4.606713500000000 Atomic positions (fractional): *1 F 0.57291271619059 0.42708728380941 0.72992765476313 18.998 > 1 2 F 0.57291271619059 0.14582543238117 0.72992765476313 18.998 > 2 3 F 0.85417456761883 0.42708728380941 0.72992765476313 18.998 > 3 4 F 0.14582543238117 0.57291271619059 0.27007234523687 18.998 > 4 5 F 0.42708728380941 0.85417456761883 0.27007234523687 18.998 > 5 6 F 0.42708728380941 0.57291271619059 0.27007234523687 18.998 > 6 *7 F 0.75993106899665 0.24006893100335 0.26534873162330 18.998 > 7 8 F 0.75993106899665 0.51986213799330 0.26534873162330 18.998 > 8 9 F 0.48013786200670 0.24006893100335 0.26534873162330 18.998 > 9 *10 F 0.09568574461538 0.90431425538462 0.21900566883098 18.998 > 10 11 F 0.09568574461538 0.19137148923076 0.21900566883098 18.998 > 11 12 F 0.80862851076924 0.90431425538462 0.21900566883098 18.998 > 12 13 F 0.19137148923076 0.09568574461538 0.78099433116902 18.998 > 13 14 F 0.90431425538462 0.80862851076924 0.78099433116902 18.998 > 14 15 F 0.90431425538462 0.09568574461538 0.78099433116902 18.998 > 15 16 F 0.24006893100335 0.75993106899665 0.73465126837670 18.998 > 16 17 F 0.24006893100335 0.48013786200670 0.73465126837670 18.998 > 17 18 F 0.51986213799330 0.75993106899665 0.73465126837670 18.998 > 18 *19 Na 0.34215005348404 0.34215005348404 0.00000000000000 22.990 > 19 20 Na 0.00000000000000 0.65784994651595 0.00000000000000 22.990 > 20 21 Na 0.65784994651595 0.00000000000000 0.00000000000000 22.990 > 21 22 Na 0.65784994651595 0.65784994651595 0.00000000000000 22.990 > 22 23 Na 0.00000000000000 0.34215005348404 0.00000000000000 22.990 > 23 24 Na 0.34215005348404 0.00000000000000 0.00000000000000 22.990 > 24 *25 Ti 0.66666666666667 0.33333333333333 0.49740812417293 47.867 > 25 26 Ti 0.33333333333333 0.66666666666667 0.50259187582707 47.867 > 26 *27 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 27 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.571302193918385 0.000000000000000 0.000000000000000 b -4.785651096959192 8.288990847231052 0.000000000000000 c 0.000000000000000 0.000000000000000 13.820140499999999 Atomic positions (fractional): *1 F 0.57291271619059 0.42708728380941 0.24330921825438 18.998 > 1 2 F 0.57291271619059 0.42708728380941 0.57664255158771 18.998 > 1 3 F 0.57291271619059 0.42708728380941 0.90997588492104 18.998 > 1 4 F 0.57291271619059 0.14582543238117 0.24330921825438 18.998 > 2 5 F 0.57291271619059 0.14582543238117 0.57664255158771 18.998 > 2 6 F 0.57291271619059 0.14582543238117 0.90997588492104 18.998 > 2 7 F 0.85417456761883 0.42708728380941 0.24330921825438 18.998 > 3 8 F 0.85417456761883 0.42708728380941 0.57664255158771 18.998 > 3 9 F 0.85417456761883 0.42708728380941 0.90997588492104 18.998 > 3 10 F 0.14582543238117 0.57291271619059 0.09002411507896 18.998 > 4 11 F 0.14582543238117 0.57291271619059 0.42335744841229 18.998 > 4 12 F 0.14582543238117 0.57291271619059 0.75669078174562 18.998 > 4 13 F 0.42708728380941 0.85417456761883 0.09002411507896 18.998 > 5 14 F 0.42708728380941 0.85417456761883 0.42335744841229 18.998 > 5 15 F 0.42708728380941 0.85417456761883 0.75669078174562 18.998 > 5 16 F 0.42708728380941 0.57291271619059 0.09002411507896 18.998 > 6 17 F 0.42708728380941 0.57291271619059 0.42335744841229 18.998 > 6 18 F 0.42708728380941 0.57291271619059 0.75669078174562 18.998 > 6 *19 F 0.75993106899665 0.24006893100335 0.08844957720777 18.998 > 7 20 F 0.75993106899665 0.24006893100335 0.42178291054110 18.998 > 7 21 F 0.75993106899665 0.24006893100335 0.75511624387443 18.998 > 7 22 F 0.75993106899665 0.51986213799330 0.08844957720777 18.998 > 8 23 F 0.75993106899665 0.51986213799330 0.42178291054110 18.998 > 8 24 F 0.75993106899665 0.51986213799330 0.75511624387443 18.998 > 8 25 F 0.48013786200670 0.24006893100335 0.08844957720777 18.998 > 9 26 F 0.48013786200670 0.24006893100335 0.42178291054110 18.998 > 9 27 F 0.48013786200670 0.24006893100335 0.75511624387443 18.998 > 9 *28 F 0.09568574461538 0.90431425538462 0.07300188961033 18.998 > 10 29 F 0.09568574461538 0.90431425538462 0.40633522294366 18.998 > 10 30 F 0.09568574461538 0.90431425538462 0.73966855627699 18.998 > 10 31 F 0.09568574461538 0.19137148923076 0.07300188961033 18.998 > 11 32 F 0.09568574461538 0.19137148923076 0.40633522294366 18.998 > 11 33 F 0.09568574461538 0.19137148923076 0.73966855627699 18.998 > 11 34 F 0.80862851076924 0.90431425538462 0.07300188961033 18.998 > 12 35 F 0.80862851076924 0.90431425538462 0.40633522294366 18.998 > 12 36 F 0.80862851076924 0.90431425538462 0.73966855627699 18.998 > 12 37 F 0.19137148923076 0.09568574461538 0.26033144372301 18.998 > 13 38 F 0.19137148923076 0.09568574461538 0.59366477705634 18.998 > 13 39 F 0.19137148923076 0.09568574461538 0.92699811038967 18.998 > 13 40 F 0.90431425538462 0.80862851076924 0.26033144372301 18.998 > 14 41 F 0.90431425538462 0.80862851076924 0.59366477705634 18.998 > 14 42 F 0.90431425538462 0.80862851076924 0.92699811038967 18.998 > 14 43 F 0.90431425538462 0.09568574461538 0.26033144372301 18.998 > 15 44 F 0.90431425538462 0.09568574461538 0.59366477705634 18.998 > 15 45 F 0.90431425538462 0.09568574461538 0.92699811038967 18.998 > 15 46 F 0.24006893100335 0.75993106899665 0.24488375612557 18.998 > 16 47 F 0.24006893100335 0.75993106899665 0.57821708945890 18.998 > 16 48 F 0.24006893100335 0.75993106899665 0.91155042279223 18.998 > 16 49 F 0.24006893100335 0.48013786200670 0.24488375612557 18.998 > 17 50 F 0.24006893100335 0.48013786200670 0.57821708945890 18.998 > 17 51 F 0.24006893100335 0.48013786200670 0.91155042279223 18.998 > 17 52 F 0.51986213799330 0.75993106899665 0.24488375612557 18.998 > 18 53 F 0.51986213799330 0.75993106899665 0.57821708945890 18.998 > 18 54 F 0.51986213799330 0.75993106899665 0.91155042279223 18.998 > 18 *55 Na 0.34215005348404 0.34215005348404 0.00000000000000 22.990 > 19 56 Na 0.34215005348404 0.34215005348404 0.33333333333333 22.990 > 19 57 Na 0.34215005348404 0.34215005348404 0.66666666666667 22.990 > 19 58 Na 0.00000000000000 0.65784994651595 0.00000000000000 22.990 > 20 59 Na 0.00000000000000 0.65784994651595 0.33333333333333 22.990 > 20 60 Na 0.00000000000000 0.65784994651595 0.66666666666667 22.990 > 20 61 Na 0.65784994651595 0.00000000000000 0.00000000000000 22.990 > 21 62 Na 0.65784994651595 0.00000000000000 0.33333333333333 22.990 > 21 63 Na 0.65784994651595 0.00000000000000 0.66666666666667 22.990 > 21 64 Na 0.65784994651595 0.65784994651595 0.00000000000000 22.990 > 22 65 Na 0.65784994651595 0.65784994651595 0.33333333333333 22.990 > 22 66 Na 0.65784994651595 0.65784994651595 0.66666666666667 22.990 > 22 67 Na 0.00000000000000 0.34215005348404 0.00000000000000 22.990 > 23 68 Na 0.00000000000000 0.34215005348404 0.33333333333333 22.990 > 23 69 Na 0.00000000000000 0.34215005348404 0.66666666666667 22.990 > 23 70 Na 0.34215005348404 0.00000000000000 0.00000000000000 22.990 > 24 71 Na 0.34215005348404 0.00000000000000 0.33333333333333 22.990 > 24 72 Na 0.34215005348404 0.00000000000000 0.66666666666667 22.990 > 24 *73 Ti 0.66666666666667 0.33333333333333 0.16580270805764 47.867 > 25 74 Ti 0.66666666666667 0.33333333333333 0.49913604139098 47.867 > 25 75 Ti 0.66666666666667 0.33333333333333 0.83246937472431 47.867 > 25 76 Ti 0.33333333333333 0.66666666666667 0.16753062527569 47.867 > 26 77 Ti 0.33333333333333 0.66666666666667 0.50086395860902 47.867 > 26 78 Ti 0.33333333333333 0.66666666666667 0.83419729194236 47.867 > 26 *79 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 27 80 Ti 0.00000000000000 0.00000000000000 0.33333333333333 47.867 > 27 81 Ti 0.00000000000000 0.00000000000000 0.66666666666667 47.867 > 27 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1885899 0.0000000 0.0000000 0.0000000 2.1885899 0.0000000 0.0000000 0.0000000 2.1776617 -------------------------- Born effective charges -------------------------- 1 F -1.3035111 0.3928018 0.5299386 0.3928018 -0.8499426 -0.3059602 0.5816376 -0.3358086 -1.1364140 2 F -0.6231584 0.0000000 -0.0000000 0.0000000 -1.5302953 0.6119204 -0.0000000 0.6716173 -1.1364140 3 F -1.3035111 -0.3928018 -0.5299386 -0.3928018 -0.8499426 -0.3059602 -0.5816376 -0.3358086 -1.1364140 4 F -1.3035111 -0.3928018 -0.5299386 -0.3928018 -0.8499426 -0.3059602 -0.5816376 -0.3358086 -1.1364140 5 F -0.6231584 0.0000000 -0.0000000 0.0000000 -1.5302953 0.6119204 -0.0000000 0.6716173 -1.1364140 6 F -1.3035111 0.3928018 0.5299386 0.3928018 -0.8499426 -0.3059602 0.5816376 -0.3358086 -1.1364140 7 F -1.2821485 0.3755481 0.5370875 0.3755481 -0.8485029 -0.3100876 0.5887125 -0.3398933 -1.1228678 8 F -0.6316800 0.0000000 -0.0000000 0.0000000 -1.4989713 0.6201752 -0.0000000 0.6797867 -1.1228678 9 F -1.2821485 -0.3755481 -0.5370875 -0.3755481 -0.8485029 -0.3100876 -0.5887125 -0.3398933 -1.1228678 10 F -1.3353863 0.4073264 -0.3571753 0.4073264 -0.8650463 0.2062152 -0.4431337 0.2558434 -0.8886422 11 F -0.6298763 0.0000000 0.0000000 0.0000000 -1.5705563 -0.4124305 0.0000000 -0.5116868 -0.8886422 12 F -1.3353863 -0.4073264 0.3571753 -0.4073264 -0.8650463 0.2062152 0.4431337 0.2558434 -0.8886422 13 F -1.3353863 -0.4073264 0.3571753 -0.4073264 -0.8650463 0.2062152 0.4431337 0.2558434 -0.8886422 14 F -0.6298763 0.0000000 0.0000000 0.0000000 -1.5705563 -0.4124305 0.0000000 -0.5116868 -0.8886422 15 F -1.3353863 0.4073264 -0.3571753 0.4073264 -0.8650463 0.2062152 -0.4431337 0.2558434 -0.8886422 16 F -1.2821485 0.3755481 0.5370875 0.3755481 -0.8485029 -0.3100876 0.5887125 -0.3398933 -1.1228678 17 F -0.6316800 0.0000000 -0.0000000 0.0000000 -1.4989713 0.6201752 -0.0000000 0.6797867 -1.1228678 18 F -1.2821485 -0.3755481 -0.5370875 -0.3755481 -0.8485029 -0.3100876 -0.5887125 -0.3398933 -1.1228678 19 Na 1.1922729 -0.0092910 -0.0021064 -0.0092910 1.1815446 0.0012161 0.0912975 -0.0527106 1.0654385 20 Na 1.1922729 0.0092910 0.0021064 0.0092910 1.1815446 0.0012161 -0.0912975 -0.0527106 1.0654385 21 Na 1.1761804 0.0000000 -0.0000000 0.0000000 1.1976371 -0.0024323 -0.0000000 0.1054212 1.0654385 22 Na 1.1922729 -0.0092910 -0.0021064 -0.0092910 1.1815446 0.0012161 0.0912975 -0.0527106 1.0654385 23 Na 1.1922729 0.0092910 0.0021064 0.0092910 1.1815446 0.0012161 -0.0912975 -0.0527106 1.0654385 24 Na 1.1761804 0.0000000 -0.0000000 0.0000000 1.1976371 -0.0024323 -0.0000000 0.1054212 1.0654385 25 Ti 4.0688228 0.0000000 -0.0000000 -0.0000000 4.0688228 -0.0000000 -0.0000000 -0.0000000 4.3673526 26 Ti 4.0688228 0.0000000 -0.0000000 -0.0000000 4.0688228 -0.0000000 -0.0000000 -0.0000000 4.3673526 27 Ti 4.1945151 0.0000000 -0.0000000 -0.0000000 4.1945151 -0.0000000 -0.0000000 -0.0000000 3.7602074 ---------------------------------------------------------------------------- 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: 243/243 Permutation basis: 10044/10044 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 906 Number of blocks in projector: 539 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (906, 882), data: False |-- (144, 138), data: True |-- (360, 352), data: True |-- (402, 392), data: True ----- Solver_atoms: 1 -- 81 / 81 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 320 - Time: 0.638 Solver_block: 200 / 320 - Time: 0.644 Solver_block: 300 / 320 - Time: 0.648 Solver_block: 320 / 320 - Time: 0.188 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.172 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 243/243 Permutation basis: 10044/10044 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 906 Number of blocks in projector: 539 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (906, 882), data: False |-- (144, 138), data: True |-- (360, 352), data: True |-- (402, 392), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:06:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:06:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.571302193918385 0.000000000000000 0.000000000000000 b -4.785651096959192 8.288990847231052 0.000000000000000 c 0.000000000000000 0.000000000000000 4.606713500000000 Atomic positions (fractional): 1 F 0.57291271619059 0.42708728380941 0.72992765476313 18.998 2 F 0.57291271619059 0.14582543238117 0.72992765476313 18.998 3 F 0.85417456761883 0.42708728380941 0.72992765476313 18.998 4 F 0.14582543238117 0.57291271619059 0.27007234523687 18.998 5 F 0.42708728380941 0.85417456761883 0.27007234523687 18.998 6 F 0.42708728380941 0.57291271619059 0.27007234523687 18.998 7 F 0.75993106899665 0.24006893100335 0.26534873162330 18.998 8 F 0.75993106899665 0.51986213799330 0.26534873162330 18.998 9 F 0.48013786200670 0.24006893100335 0.26534873162330 18.998 10 F 0.09568574461538 0.90431425538462 0.21900566883098 18.998 11 F 0.09568574461538 0.19137148923076 0.21900566883098 18.998 12 F 0.80862851076924 0.90431425538462 0.21900566883098 18.998 13 F 0.19137148923076 0.09568574461538 0.78099433116902 18.998 14 F 0.90431425538462 0.80862851076924 0.78099433116902 18.998 15 F 0.90431425538462 0.09568574461538 0.78099433116902 18.998 16 F 0.24006893100335 0.75993106899665 0.73465126837670 18.998 17 F 0.24006893100335 0.48013786200670 0.73465126837670 18.998 18 F 0.51986213799330 0.75993106899665 0.73465126837670 18.998 19 Na 0.34215005348404 0.34215005348404 0.00000000000000 22.990 20 Na 0.00000000000000 0.65784994651595 0.00000000000000 22.990 21 Na 0.65784994651595 0.00000000000000 0.00000000000000 22.990 22 Na 0.65784994651595 0.65784994651595 0.00000000000000 22.990 23 Na 0.00000000000000 0.34215005348404 0.00000000000000 22.990 24 Na 0.34215005348404 0.00000000000000 0.00000000000000 22.990 25 Ti 0.66666666666667 0.33333333333333 0.49740812417293 47.867 26 Ti 0.33333333333333 0.66666666666667 0.50259187582707 47.867 27 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.571302193918385 0.000000000000000 0.000000000000000 b -4.785651096959192 8.288990847231052 0.000000000000000 c 0.000000000000000 0.000000000000000 13.820140499999999 Atomic positions (fractional): 1 F 0.57291271619059 0.42708728380941 0.24330921825438 18.998 > 1 2 F 0.57291271619059 0.42708728380941 0.57664255158771 18.998 > 1 3 F 0.57291271619059 0.42708728380941 0.90997588492104 18.998 > 1 4 F 0.57291271619059 0.14582543238117 0.24330921825438 18.998 > 4 5 F 0.57291271619059 0.14582543238117 0.57664255158771 18.998 > 4 6 F 0.57291271619059 0.14582543238117 0.90997588492104 18.998 > 4 7 F 0.85417456761883 0.42708728380941 0.24330921825438 18.998 > 7 8 F 0.85417456761883 0.42708728380941 0.57664255158771 18.998 > 7 9 F 0.85417456761883 0.42708728380941 0.90997588492104 18.998 > 7 10 F 0.14582543238117 0.57291271619059 0.09002411507896 18.998 > 10 11 F 0.14582543238117 0.57291271619059 0.42335744841229 18.998 > 10 12 F 0.14582543238117 0.57291271619059 0.75669078174562 18.998 > 10 13 F 0.42708728380941 0.85417456761883 0.09002411507896 18.998 > 13 14 F 0.42708728380941 0.85417456761883 0.42335744841229 18.998 > 13 15 F 0.42708728380941 0.85417456761883 0.75669078174562 18.998 > 13 16 F 0.42708728380941 0.57291271619059 0.09002411507896 18.998 > 16 17 F 0.42708728380941 0.57291271619059 0.42335744841229 18.998 > 16 18 F 0.42708728380941 0.57291271619059 0.75669078174562 18.998 > 16 19 F 0.75993106899665 0.24006893100335 0.08844957720777 18.998 > 19 20 F 0.75993106899665 0.24006893100335 0.42178291054110 18.998 > 19 21 F 0.75993106899665 0.24006893100335 0.75511624387443 18.998 > 19 22 F 0.75993106899665 0.51986213799330 0.08844957720777 18.998 > 22 23 F 0.75993106899665 0.51986213799330 0.42178291054110 18.998 > 22 24 F 0.75993106899665 0.51986213799330 0.75511624387443 18.998 > 22 25 F 0.48013786200670 0.24006893100335 0.08844957720777 18.998 > 25 26 F 0.48013786200670 0.24006893100335 0.42178291054110 18.998 > 25 27 F 0.48013786200670 0.24006893100335 0.75511624387443 18.998 > 25 28 F 0.09568574461538 0.90431425538462 0.07300188961033 18.998 > 28 29 F 0.09568574461538 0.90431425538462 0.40633522294366 18.998 > 28 30 F 0.09568574461538 0.90431425538462 0.73966855627699 18.998 > 28 31 F 0.09568574461538 0.19137148923076 0.07300188961033 18.998 > 31 32 F 0.09568574461538 0.19137148923076 0.40633522294366 18.998 > 31 33 F 0.09568574461538 0.19137148923076 0.73966855627699 18.998 > 31 34 F 0.80862851076924 0.90431425538462 0.07300188961033 18.998 > 34 35 F 0.80862851076924 0.90431425538462 0.40633522294366 18.998 > 34 36 F 0.80862851076924 0.90431425538462 0.73966855627699 18.998 > 34 37 F 0.19137148923076 0.09568574461538 0.26033144372301 18.998 > 37 38 F 0.19137148923076 0.09568574461538 0.59366477705634 18.998 > 37 39 F 0.19137148923076 0.09568574461538 0.92699811038967 18.998 > 37 40 F 0.90431425538462 0.80862851076924 0.26033144372301 18.998 > 40 41 F 0.90431425538462 0.80862851076924 0.59366477705634 18.998 > 40 42 F 0.90431425538462 0.80862851076924 0.92699811038967 18.998 > 40 43 F 0.90431425538462 0.09568574461538 0.26033144372301 18.998 > 43 44 F 0.90431425538462 0.09568574461538 0.59366477705634 18.998 > 43 45 F 0.90431425538462 0.09568574461538 0.92699811038967 18.998 > 43 46 F 0.24006893100335 0.75993106899665 0.24488375612557 18.998 > 46 47 F 0.24006893100335 0.75993106899665 0.57821708945890 18.998 > 46 48 F 0.24006893100335 0.75993106899665 0.91155042279223 18.998 > 46 49 F 0.24006893100335 0.48013786200670 0.24488375612557 18.998 > 49 50 F 0.24006893100335 0.48013786200670 0.57821708945890 18.998 > 49 51 F 0.24006893100335 0.48013786200670 0.91155042279223 18.998 > 49 52 F 0.51986213799330 0.75993106899665 0.24488375612557 18.998 > 52 53 F 0.51986213799330 0.75993106899665 0.57821708945890 18.998 > 52 54 F 0.51986213799330 0.75993106899665 0.91155042279223 18.998 > 52 55 Na 0.34215005348404 0.34215005348404 0.00000000000000 22.990 > 55 56 Na 0.34215005348404 0.34215005348404 0.33333333333333 22.990 > 55 57 Na 0.34215005348404 0.34215005348404 0.66666666666667 22.990 > 55 58 Na 0.00000000000000 0.65784994651595 0.00000000000000 22.990 > 58 59 Na 0.00000000000000 0.65784994651595 0.33333333333333 22.990 > 58 60 Na 0.00000000000000 0.65784994651595 0.66666666666667 22.990 > 58 61 Na 0.65784994651595 0.00000000000000 0.00000000000000 22.990 > 61 62 Na 0.65784994651595 0.00000000000000 0.33333333333333 22.990 > 61 63 Na 0.65784994651595 0.00000000000000 0.66666666666667 22.990 > 61 64 Na 0.65784994651595 0.65784994651595 0.00000000000000 22.990 > 64 65 Na 0.65784994651595 0.65784994651595 0.33333333333333 22.990 > 64 66 Na 0.65784994651595 0.65784994651595 0.66666666666667 22.990 > 64 67 Na 0.00000000000000 0.34215005348404 0.00000000000000 22.990 > 67 68 Na 0.00000000000000 0.34215005348404 0.33333333333333 22.990 > 67 69 Na 0.00000000000000 0.34215005348404 0.66666666666667 22.990 > 67 70 Na 0.34215005348404 0.00000000000000 0.00000000000000 22.990 > 70 71 Na 0.34215005348404 0.00000000000000 0.33333333333333 22.990 > 70 72 Na 0.34215005348404 0.00000000000000 0.66666666666667 22.990 > 70 73 Ti 0.66666666666667 0.33333333333333 0.16580270805764 47.867 > 73 74 Ti 0.66666666666667 0.33333333333333 0.49913604139098 47.867 > 73 75 Ti 0.66666666666667 0.33333333333333 0.83246937472431 47.867 > 73 76 Ti 0.33333333333333 0.66666666666667 0.16753062527569 47.867 > 76 77 Ti 0.33333333333333 0.66666666666667 0.50086395860902 47.867 > 76 78 Ti 0.33333333333333 0.66666666666667 0.83419729194236 47.867 > 76 79 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 79 80 Ti 0.00000000000000 0.00000000000000 0.33333333333333 47.867 > 79 81 Ti 0.00000000000000 0.00000000000000 0.66666666666667 47.867 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1885899 0.0000000 0.0000000 0.0000000 2.1885899 0.0000000 0.0000000 0.0000000 2.1776617 -------------------------- Born effective charges -------------------------- 1 F -1.3035111 0.3928018 0.5299386 0.3928018 -0.8499426 -0.3059602 0.5816376 -0.3358086 -1.1364140 2 F -0.6231584 0.0000000 -0.0000000 0.0000000 -1.5302953 0.6119204 -0.0000000 0.6716173 -1.1364140 3 F -1.3035111 -0.3928018 -0.5299386 -0.3928018 -0.8499426 -0.3059602 -0.5816376 -0.3358086 -1.1364140 4 F -1.3035111 -0.3928018 -0.5299386 -0.3928018 -0.8499426 -0.3059602 -0.5816376 -0.3358086 -1.1364140 5 F -0.6231584 0.0000000 -0.0000000 0.0000000 -1.5302953 0.6119204 -0.0000000 0.6716173 -1.1364140 6 F -1.3035111 0.3928018 0.5299386 0.3928018 -0.8499426 -0.3059602 0.5816376 -0.3358086 -1.1364140 7 F -1.2821485 0.3755481 0.5370875 0.3755481 -0.8485029 -0.3100876 0.5887125 -0.3398933 -1.1228678 8 F -0.6316800 0.0000000 -0.0000000 0.0000000 -1.4989713 0.6201752 -0.0000000 0.6797867 -1.1228678 9 F -1.2821485 -0.3755481 -0.5370875 -0.3755481 -0.8485029 -0.3100876 -0.5887125 -0.3398933 -1.1228678 10 F -1.3353863 0.4073264 -0.3571753 0.4073264 -0.8650463 0.2062152 -0.4431337 0.2558434 -0.8886422 11 F -0.6298763 0.0000000 0.0000000 0.0000000 -1.5705563 -0.4124305 0.0000000 -0.5116868 -0.8886422 12 F -1.3353863 -0.4073264 0.3571753 -0.4073264 -0.8650463 0.2062152 0.4431337 0.2558434 -0.8886422 13 F -1.3353863 -0.4073264 0.3571753 -0.4073264 -0.8650463 0.2062152 0.4431337 0.2558434 -0.8886422 14 F -0.6298763 0.0000000 0.0000000 0.0000000 -1.5705563 -0.4124305 0.0000000 -0.5116868 -0.8886422 15 F -1.3353863 0.4073264 -0.3571753 0.4073264 -0.8650463 0.2062152 -0.4431337 0.2558434 -0.8886422 16 F -1.2821485 0.3755481 0.5370875 0.3755481 -0.8485029 -0.3100876 0.5887125 -0.3398933 -1.1228678 17 F -0.6316800 0.0000000 -0.0000000 0.0000000 -1.4989713 0.6201752 -0.0000000 0.6797867 -1.1228678 18 F -1.2821485 -0.3755481 -0.5370875 -0.3755481 -0.8485029 -0.3100876 -0.5887125 -0.3398933 -1.1228678 19 Na 1.1922729 -0.0092910 -0.0021064 -0.0092910 1.1815446 0.0012161 0.0912975 -0.0527106 1.0654385 20 Na 1.1922729 0.0092910 0.0021064 0.0092910 1.1815446 0.0012161 -0.0912975 -0.0527106 1.0654385 21 Na 1.1761804 0.0000000 -0.0000000 0.0000000 1.1976371 -0.0024323 -0.0000000 0.1054212 1.0654385 22 Na 1.1922729 -0.0092910 -0.0021064 -0.0092910 1.1815446 0.0012161 0.0912975 -0.0527106 1.0654385 23 Na 1.1922729 0.0092910 0.0021064 0.0092910 1.1815446 0.0012161 -0.0912975 -0.0527106 1.0654385 24 Na 1.1761804 0.0000000 -0.0000000 0.0000000 1.1976371 -0.0024323 -0.0000000 0.1054212 1.0654385 25 Ti 4.0688228 0.0000000 -0.0000000 -0.0000000 4.0688228 -0.0000000 -0.0000000 -0.0000000 4.3673526 26 Ti 4.0688228 0.0000000 -0.0000000 -0.0000000 4.0688228 -0.0000000 -0.0000000 -0.0000000 4.3673526 27 Ti 4.1945151 0.0000000 -0.0000000 -0.0000000 4.1945151 -0.0000000 -0.0000000 -0.0000000 3.7602074 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 28, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 79, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxy) 0.00000000 (xxy) 0.00000000 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:06:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:06:30]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.571302193918385 0.000000000000000 0.000000000000000 b -4.785651096959192 8.288990847231052 0.000000000000000 c 0.000000000000000 0.000000000000000 4.606713500000000 Atomic positions (fractional): 1 F 0.57291271619059 0.42708728380941 0.72992765476313 18.998 2 F 0.57291271619059 0.14582543238117 0.72992765476313 18.998 3 F 0.85417456761883 0.42708728380941 0.72992765476313 18.998 4 F 0.14582543238117 0.57291271619059 0.27007234523687 18.998 5 F 0.42708728380941 0.85417456761883 0.27007234523687 18.998 6 F 0.42708728380941 0.57291271619059 0.27007234523687 18.998 7 F 0.75993106899665 0.24006893100335 0.26534873162330 18.998 8 F 0.75993106899665 0.51986213799330 0.26534873162330 18.998 9 F 0.48013786200670 0.24006893100335 0.26534873162330 18.998 10 F 0.09568574461538 0.90431425538462 0.21900566883098 18.998 11 F 0.09568574461538 0.19137148923076 0.21900566883098 18.998 12 F 0.80862851076924 0.90431425538462 0.21900566883098 18.998 13 F 0.19137148923076 0.09568574461538 0.78099433116902 18.998 14 F 0.90431425538462 0.80862851076924 0.78099433116902 18.998 15 F 0.90431425538462 0.09568574461538 0.78099433116902 18.998 16 F 0.24006893100335 0.75993106899665 0.73465126837670 18.998 17 F 0.24006893100335 0.48013786200670 0.73465126837670 18.998 18 F 0.51986213799330 0.75993106899665 0.73465126837670 18.998 19 Na 0.34215005348404 0.34215005348404 0.00000000000000 22.990 20 Na 0.00000000000000 0.65784994651595 0.00000000000000 22.990 21 Na 0.65784994651595 0.00000000000000 0.00000000000000 22.990 22 Na 0.65784994651595 0.65784994651595 0.00000000000000 22.990 23 Na 0.00000000000000 0.34215005348404 0.00000000000000 22.990 24 Na 0.34215005348404 0.00000000000000 0.00000000000000 22.990 25 Ti 0.66666666666667 0.33333333333333 0.49740812417293 47.867 26 Ti 0.33333333333333 0.66666666666667 0.50259187582707 47.867 27 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.571302193918385 0.000000000000000 0.000000000000000 b -4.785651096959192 8.288990847231052 0.000000000000000 c 0.000000000000000 0.000000000000000 13.820140499999999 Atomic positions (fractional): 1 F 0.57291271619059 0.42708728380941 0.24330921825438 18.998 > 1 2 F 0.57291271619059 0.42708728380941 0.57664255158771 18.998 > 1 3 F 0.57291271619059 0.42708728380941 0.90997588492104 18.998 > 1 4 F 0.57291271619059 0.14582543238117 0.24330921825438 18.998 > 4 5 F 0.57291271619059 0.14582543238117 0.57664255158771 18.998 > 4 6 F 0.57291271619059 0.14582543238117 0.90997588492104 18.998 > 4 7 F 0.85417456761883 0.42708728380941 0.24330921825438 18.998 > 7 8 F 0.85417456761883 0.42708728380941 0.57664255158771 18.998 > 7 9 F 0.85417456761883 0.42708728380941 0.90997588492104 18.998 > 7 10 F 0.14582543238117 0.57291271619059 0.09002411507896 18.998 > 10 11 F 0.14582543238117 0.57291271619059 0.42335744841229 18.998 > 10 12 F 0.14582543238117 0.57291271619059 0.75669078174562 18.998 > 10 13 F 0.42708728380941 0.85417456761883 0.09002411507896 18.998 > 13 14 F 0.42708728380941 0.85417456761883 0.42335744841229 18.998 > 13 15 F 0.42708728380941 0.85417456761883 0.75669078174562 18.998 > 13 16 F 0.42708728380941 0.57291271619059 0.09002411507896 18.998 > 16 17 F 0.42708728380941 0.57291271619059 0.42335744841229 18.998 > 16 18 F 0.42708728380941 0.57291271619059 0.75669078174562 18.998 > 16 19 F 0.75993106899665 0.24006893100335 0.08844957720777 18.998 > 19 20 F 0.75993106899665 0.24006893100335 0.42178291054110 18.998 > 19 21 F 0.75993106899665 0.24006893100335 0.75511624387443 18.998 > 19 22 F 0.75993106899665 0.51986213799330 0.08844957720777 18.998 > 22 23 F 0.75993106899665 0.51986213799330 0.42178291054110 18.998 > 22 24 F 0.75993106899665 0.51986213799330 0.75511624387443 18.998 > 22 25 F 0.48013786200670 0.24006893100335 0.08844957720777 18.998 > 25 26 F 0.48013786200670 0.24006893100335 0.42178291054110 18.998 > 25 27 F 0.48013786200670 0.24006893100335 0.75511624387443 18.998 > 25 28 F 0.09568574461538 0.90431425538462 0.07300188961033 18.998 > 28 29 F 0.09568574461538 0.90431425538462 0.40633522294366 18.998 > 28 30 F 0.09568574461538 0.90431425538462 0.73966855627699 18.998 > 28 31 F 0.09568574461538 0.19137148923076 0.07300188961033 18.998 > 31 32 F 0.09568574461538 0.19137148923076 0.40633522294366 18.998 > 31 33 F 0.09568574461538 0.19137148923076 0.73966855627699 18.998 > 31 34 F 0.80862851076924 0.90431425538462 0.07300188961033 18.998 > 34 35 F 0.80862851076924 0.90431425538462 0.40633522294366 18.998 > 34 36 F 0.80862851076924 0.90431425538462 0.73966855627699 18.998 > 34 37 F 0.19137148923076 0.09568574461538 0.26033144372301 18.998 > 37 38 F 0.19137148923076 0.09568574461538 0.59366477705634 18.998 > 37 39 F 0.19137148923076 0.09568574461538 0.92699811038967 18.998 > 37 40 F 0.90431425538462 0.80862851076924 0.26033144372301 18.998 > 40 41 F 0.90431425538462 0.80862851076924 0.59366477705634 18.998 > 40 42 F 0.90431425538462 0.80862851076924 0.92699811038967 18.998 > 40 43 F 0.90431425538462 0.09568574461538 0.26033144372301 18.998 > 43 44 F 0.90431425538462 0.09568574461538 0.59366477705634 18.998 > 43 45 F 0.90431425538462 0.09568574461538 0.92699811038967 18.998 > 43 46 F 0.24006893100335 0.75993106899665 0.24488375612557 18.998 > 46 47 F 0.24006893100335 0.75993106899665 0.57821708945890 18.998 > 46 48 F 0.24006893100335 0.75993106899665 0.91155042279223 18.998 > 46 49 F 0.24006893100335 0.48013786200670 0.24488375612557 18.998 > 49 50 F 0.24006893100335 0.48013786200670 0.57821708945890 18.998 > 49 51 F 0.24006893100335 0.48013786200670 0.91155042279223 18.998 > 49 52 F 0.51986213799330 0.75993106899665 0.24488375612557 18.998 > 52 53 F 0.51986213799330 0.75993106899665 0.57821708945890 18.998 > 52 54 F 0.51986213799330 0.75993106899665 0.91155042279223 18.998 > 52 55 Na 0.34215005348404 0.34215005348404 0.00000000000000 22.990 > 55 56 Na 0.34215005348404 0.34215005348404 0.33333333333333 22.990 > 55 57 Na 0.34215005348404 0.34215005348404 0.66666666666667 22.990 > 55 58 Na 0.00000000000000 0.65784994651595 0.00000000000000 22.990 > 58 59 Na 0.00000000000000 0.65784994651595 0.33333333333333 22.990 > 58 60 Na 0.00000000000000 0.65784994651595 0.66666666666667 22.990 > 58 61 Na 0.65784994651595 0.00000000000000 0.00000000000000 22.990 > 61 62 Na 0.65784994651595 0.00000000000000 0.33333333333333 22.990 > 61 63 Na 0.65784994651595 0.00000000000000 0.66666666666667 22.990 > 61 64 Na 0.65784994651595 0.65784994651595 0.00000000000000 22.990 > 64 65 Na 0.65784994651595 0.65784994651595 0.33333333333333 22.990 > 64 66 Na 0.65784994651595 0.65784994651595 0.66666666666667 22.990 > 64 67 Na 0.00000000000000 0.34215005348404 0.00000000000000 22.990 > 67 68 Na 0.00000000000000 0.34215005348404 0.33333333333333 22.990 > 67 69 Na 0.00000000000000 0.34215005348404 0.66666666666667 22.990 > 67 70 Na 0.34215005348404 0.00000000000000 0.00000000000000 22.990 > 70 71 Na 0.34215005348404 0.00000000000000 0.33333333333333 22.990 > 70 72 Na 0.34215005348404 0.00000000000000 0.66666666666667 22.990 > 70 73 Ti 0.66666666666667 0.33333333333333 0.16580270805764 47.867 > 73 74 Ti 0.66666666666667 0.33333333333333 0.49913604139098 47.867 > 73 75 Ti 0.66666666666667 0.33333333333333 0.83246937472431 47.867 > 73 76 Ti 0.33333333333333 0.66666666666667 0.16753062527569 47.867 > 76 77 Ti 0.33333333333333 0.66666666666667 0.50086395860902 47.867 > 76 78 Ti 0.33333333333333 0.66666666666667 0.83419729194236 47.867 > 76 79 Ti 0.00000000000000 0.00000000000000 0.00000000000000 47.867 > 79 80 Ti 0.00000000000000 0.00000000000000 0.33333333333333 47.867 > 79 81 Ti 0.00000000000000 0.00000000000000 0.66666666666667 47.867 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.1885899 0.0000000 0.0000000 0.0000000 2.1885899 0.0000000 0.0000000 0.0000000 2.1776617 -------------------------- Born effective charges -------------------------- 1 F -1.3035111 0.3928018 0.5299386 0.3928018 -0.8499426 -0.3059602 0.5816376 -0.3358086 -1.1364140 2 F -0.6231584 0.0000000 -0.0000000 0.0000000 -1.5302953 0.6119204 -0.0000000 0.6716173 -1.1364140 3 F -1.3035111 -0.3928018 -0.5299386 -0.3928018 -0.8499426 -0.3059602 -0.5816376 -0.3358086 -1.1364140 4 F -1.3035111 -0.3928018 -0.5299386 -0.3928018 -0.8499426 -0.3059602 -0.5816376 -0.3358086 -1.1364140 5 F -0.6231584 0.0000000 -0.0000000 0.0000000 -1.5302953 0.6119204 -0.0000000 0.6716173 -1.1364140 6 F -1.3035111 0.3928018 0.5299386 0.3928018 -0.8499426 -0.3059602 0.5816376 -0.3358086 -1.1364140 7 F -1.2821485 0.3755481 0.5370875 0.3755481 -0.8485029 -0.3100876 0.5887125 -0.3398933 -1.1228678 8 F -0.6316800 0.0000000 -0.0000000 0.0000000 -1.4989713 0.6201752 -0.0000000 0.6797867 -1.1228678 9 F -1.2821485 -0.3755481 -0.5370875 -0.3755481 -0.8485029 -0.3100876 -0.5887125 -0.3398933 -1.1228678 10 F -1.3353863 0.4073264 -0.3571753 0.4073264 -0.8650463 0.2062152 -0.4431337 0.2558434 -0.8886422 11 F -0.6298763 0.0000000 0.0000000 0.0000000 -1.5705563 -0.4124305 0.0000000 -0.5116868 -0.8886422 12 F -1.3353863 -0.4073264 0.3571753 -0.4073264 -0.8650463 0.2062152 0.4431337 0.2558434 -0.8886422 13 F -1.3353863 -0.4073264 0.3571753 -0.4073264 -0.8650463 0.2062152 0.4431337 0.2558434 -0.8886422 14 F -0.6298763 0.0000000 0.0000000 0.0000000 -1.5705563 -0.4124305 0.0000000 -0.5116868 -0.8886422 15 F -1.3353863 0.4073264 -0.3571753 0.4073264 -0.8650463 0.2062152 -0.4431337 0.2558434 -0.8886422 16 F -1.2821485 0.3755481 0.5370875 0.3755481 -0.8485029 -0.3100876 0.5887125 -0.3398933 -1.1228678 17 F -0.6316800 0.0000000 -0.0000000 0.0000000 -1.4989713 0.6201752 -0.0000000 0.6797867 -1.1228678 18 F -1.2821485 -0.3755481 -0.5370875 -0.3755481 -0.8485029 -0.3100876 -0.5887125 -0.3398933 -1.1228678 19 Na 1.1922729 -0.0092910 -0.0021064 -0.0092910 1.1815446 0.0012161 0.0912975 -0.0527106 1.0654385 20 Na 1.1922729 0.0092910 0.0021064 0.0092910 1.1815446 0.0012161 -0.0912975 -0.0527106 1.0654385 21 Na 1.1761804 0.0000000 -0.0000000 0.0000000 1.1976371 -0.0024323 -0.0000000 0.1054212 1.0654385 22 Na 1.1922729 -0.0092910 -0.0021064 -0.0092910 1.1815446 0.0012161 0.0912975 -0.0527106 1.0654385 23 Na 1.1922729 0.0092910 0.0021064 0.0092910 1.1815446 0.0012161 -0.0912975 -0.0527106 1.0654385 24 Na 1.1761804 0.0000000 -0.0000000 0.0000000 1.1976371 -0.0024323 -0.0000000 0.1054212 1.0654385 25 Ti 4.0688228 0.0000000 -0.0000000 -0.0000000 4.0688228 -0.0000000 -0.0000000 -0.0000000 4.3673526 26 Ti 4.0688228 0.0000000 -0.0000000 -0.0000000 4.0688228 -0.0000000 -0.0000000 -0.0000000 4.3673526 27 Ti 4.1945151 0.0000000 -0.0000000 -0.0000000 4.1945151 -0.0000000 -0.0000000 -0.0000000 3.7602074 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxy) 0.00000000 (xxy) 0.00000000 (xyx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 11 ] 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: 0.58, Number of G-points: 305, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/57) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.781 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 2.532 ( 0.000 0.000 0.000) 0.000 2.532 ( 0.000 0.000 0.000) 0.000 2.659 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 3.162 ( 0.000 0.000 0.000) 0.000 3.173 ( 0.000 0.000 0.000) 0.000 3.173 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.455 ( 0.000 0.000 0.000) 0.000 3.455 ( 0.000 0.000 0.000) 0.000 3.863 ( 0.000 0.000 0.000) 0.000 3.863 ( 0.000 0.000 0.000) 0.000 4.350 ( 0.000 0.000 0.000) 0.000 4.486 ( 0.000 0.000 0.000) 0.000 4.627 ( 0.000 0.000 0.000) 0.000 4.627 ( 0.000 0.000 0.000) 0.000 4.774 ( 0.000 0.000 0.000) 0.000 4.954 ( 0.000 0.000 0.000) 0.000 4.954 ( 0.000 0.000 0.000) 0.000 5.399 ( 0.000 0.000 0.000) 0.000 5.478 ( 0.000 0.000 0.000) 0.000 5.478 ( 0.000 0.000 0.000) 0.000 5.677 ( 0.000 0.000 0.000) 0.000 5.677 ( 0.000 0.000 0.000) 0.000 6.155 ( 0.000 0.000 0.000) 0.000 6.155 ( 0.000 0.000 0.000) 0.000 6.267 ( 0.000 0.000 0.000) 0.000 6.267 ( 0.000 0.000 0.000) 0.000 6.742 ( 0.000 0.000 0.000) 0.000 6.812 ( 0.000 0.000 0.000) 0.000 6.960 ( 0.000 0.000 0.000) 0.000 6.960 ( 0.000 0.000 0.000) 0.000 7.028 ( 0.000 0.000 0.000) 0.000 7.028 ( 0.000 0.000 0.000) 0.000 7.162 ( 0.000 0.000 0.000) 0.000 7.345 ( 0.000 0.000 0.000) 0.000 7.442 ( 0.000 0.000 0.000) 0.000 7.513 ( 0.000 0.000 0.000) 0.000 7.715 ( 0.000 0.000 0.000) 0.000 7.841 ( 0.000 0.000 0.000) 0.000 8.375 ( 0.000 0.000 0.000) 0.000 8.375 ( 0.000 0.000 0.000) 0.000 8.386 ( 0.000 0.000 0.000) 0.000 8.386 ( 0.000 0.000 0.000) 0.000 8.472 ( 0.000 0.000 0.000) 0.000 8.515 ( 0.000 0.000 0.000) 0.000 8.723 ( 0.000 0.000 0.000) 0.000 8.723 ( 0.000 0.000 0.000) 0.000 8.775 ( 0.000 0.000 0.000) 0.000 8.775 ( 0.000 0.000 0.000) 0.000 9.390 ( 0.000 0.000 0.000) 0.000 9.390 ( 0.000 0.000 0.000) 0.000 9.550 ( 0.000 0.000 0.000) 0.000 9.550 ( 0.000 0.000 0.000) 0.000 9.853 ( 0.000 0.000 0.000) 0.000 13.558 ( 0.000 0.000 0.000) 0.000 13.558 ( 0.000 0.000 0.000) 0.000 13.683 ( 0.000 0.000 0.000) 0.000 13.683 ( 0.000 0.000 0.000) 0.000 13.969 ( 0.000 0.000 0.000) 0.000 13.969 ( 0.000 0.000 0.000) 0.000 15.495 ( 0.000 0.000 0.000) 0.000 15.637 ( 0.000 0.000 0.000) 0.000 15.862 ( 0.000 0.000 0.000) 0.000 16.437 ( 0.000 0.000 0.000) 0.000 16.437 ( 0.000 0.000 0.000) 0.000 17.555 ( 0.000 0.000 0.000) 0.000 17.718 ( 0.000 0.000 0.000) 0.000 17.734 ( 0.000 0.000 0.000) 0.000 18.508 ( 0.000 0.000 0.000) 0.000 18.508 ( 0.000 0.000 0.000) 0.000 19.011 ( 0.000 0.000 0.000) 0.000 19.011 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/57) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( 18.615 10.747 1.749) 21.565 0.528 ( 22.454 12.964 1.353) 25.963 0.965 ( 13.967 8.064 0.306) 16.130 1.010 ( 42.267 24.403 -1.478) 48.828 1.595 ( -5.648 -3.261 0.086) 6.523 2.318 ( -14.195 -8.195 0.602) 16.402 2.426 ( -10.545 -6.088 7.057) 14.073 2.517 ( -6.404 -3.698 -5.334) 9.118 2.543 ( -7.573 -4.372 -9.909) 13.215 2.828 ( -9.356 -5.401 4.255) 11.611 2.998 ( 9.014 5.204 3.905) 11.117 3.160 ( 10.682 6.167 0.806) 12.360 3.178 ( 3.156 1.822 -2.267) 4.291 3.255 ( 6.863 3.962 7.400) 10.843 3.336 ( 7.213 4.165 -3.227) 8.932 3.432 ( 2.795 1.614 -5.003) 5.953 3.445 ( -0.903 -0.522 1.736) 2.025 3.493 ( 10.631 6.138 -0.480) 12.285 3.756 ( -6.692 -3.864 3.203) 8.365 3.850 ( -3.306 -1.909 -4.425) 5.844 4.265 ( -5.553 -3.206 -1.958) 6.704 4.508 ( -2.624 -1.515 -5.093) 5.926 4.641 ( 5.214 3.010 2.667) 6.585 4.727 ( 6.714 3.877 4.826) 9.133 4.870 ( -0.635 -0.367 4.564) 4.622 4.916 ( 4.041 2.333 -4.157) 6.249 5.160 ( -2.293 -1.324 1.773) 3.187 5.386 ( -1.422 -0.821 -0.766) 1.812 5.469 ( 0.008 0.004 -0.536) 0.536 5.599 ( -0.913 -0.527 1.180) 1.582 5.650 ( -2.383 -1.376 -0.415) 2.783 5.685 ( 0.440 0.254 -1.751) 1.823 6.080 ( -4.174 -2.410 -6.486) 8.081 6.080 ( -4.831 -2.789 6.655) 8.683 6.322 ( -0.474 -0.274 7.409) 7.429 6.401 ( 0.344 0.199 -9.919) 9.927 6.454 ( -16.439 -9.491 -0.025) 18.982 6.737 ( -3.237 -1.869 0.312) 3.751 6.874 ( -10.539 -6.085 -2.772) 12.481 6.955 ( 4.412 2.547 0.593) 5.129 7.111 ( -4.902 -2.830 -1.909) 5.974 7.293 ( 9.507 5.489 0.106) 10.978 7.362 ( 1.608 0.928 1.239) 2.232 7.401 ( -2.456 -1.418 3.732) 4.687 7.453 ( -1.833 -1.058 -0.332) 2.142 7.673 ( -3.336 -1.926 -0.190) 3.857 7.851 ( 0.801 0.462 0.034) 0.925 7.944 ( 9.869 5.698 4.580) 12.281 8.352 ( -0.845 -0.488 -2.550) 2.730 8.379 ( 1.249 0.721 -0.045) 1.443 8.430 ( 2.807 1.621 3.171) 4.534 8.436 ( 2.672 1.543 -1.726) 3.536 8.470 ( -0.088 -0.051 -0.311) 0.327 8.535 ( 1.751 1.011 -0.321) 2.048 8.729 ( 0.372 0.214 -2.475) 2.512 8.802 ( 2.042 1.179 -1.896) 3.026 8.823 ( 4.013 2.317 1.140) 4.772 9.041 ( -0.485 -0.280 2.200) 2.270 9.381 ( -0.740 -0.427 -0.035) 0.856 9.507 ( -3.610 -2.084 -0.070) 4.169 9.565 ( 1.212 0.700 -0.883) 1.655 9.617 ( 0.223 0.129 0.472) 0.537 9.840 ( -1.000 -0.577 0.077) 1.157 13.539 ( -1.442 -0.833 1.966) 2.576 13.615 ( 3.289 1.899 -1.645) 4.138 13.683 ( -0.023 -0.013 -1.684) 1.684 13.719 ( 2.891 1.669 4.094) 5.282 13.958 ( -0.844 -0.487 -0.141) 0.985 14.002 ( 2.971 1.715 -0.913) 3.550 15.499 ( 0.358 0.207 -0.231) 0.474 15.632 ( -0.466 -0.269 -0.323) 0.627 15.845 ( -1.358 -0.784 0.071) 1.570 16.531 ( 7.796 4.501 -0.444) 9.013 17.559 ( 0.357 0.206 0.010) 0.412 17.716 ( -0.144 -0.083 -0.004) 0.166 17.731 ( -0.275 -0.159 -0.082) 0.328 18.122 ( -22.798 -13.163 -3.309) 26.533 18.183 ( -19.823 -11.445 1.880) 22.966 19.196 ( 14.984 8.651 2.137) 17.434 19.305 ( 16.851 9.729 -1.228) 19.496 20.108 ( -1.820 -1.051 0.224) 2.113 ======================= Grid point 2 (3/57) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 18.292 10.561 2.914) 21.322 1.033 ( 20.667 11.932 1.181) 23.893 1.342 ( 16.895 9.754 1.840) 19.595 1.422 ( -7.024 -4.055 -3.485) 8.827 1.939 ( 31.229 18.030 2.511) 36.147 1.968 ( -15.554 -8.980 -1.063) 17.991 2.109 ( -10.870 -6.276 3.145) 12.940 2.271 ( -14.629 -8.446 -7.850) 18.627 2.436 ( -0.425 -0.246 -4.885) 4.909 2.678 ( -3.639 -2.101 1.417) 4.435 3.182 ( 4.846 2.798 -0.128) 5.597 3.269 ( 0.326 0.188 6.035) 6.047 3.278 ( 0.160 0.092 1.961) 1.970 3.330 ( -4.042 -2.334 1.237) 4.828 3.413 ( 1.578 0.911 5.222) 5.531 3.495 ( 3.628 2.095 2.417) 4.837 3.537 ( 8.804 5.083 0.163) 10.167 3.659 ( -0.049 -0.028 3.664) 3.665 3.746 ( -4.017 -2.319 -7.537) 8.850 3.808 ( 13.518 7.805 -11.191) 19.207 4.123 ( -6.431 -3.713 -1.054) 7.501 4.389 ( -6.144 -3.547 -4.991) 8.674 4.713 ( -5.100 -2.945 6.231) 8.574 4.824 ( 4.597 2.654 1.895) 5.636 4.903 ( 8.624 4.979 4.171) 10.797 5.102 ( 7.585 4.379 -0.026) 8.758 5.138 ( 0.303 0.175 3.329) 3.347 5.363 ( 0.905 0.523 -2.580) 2.784 5.493 ( 1.749 1.010 -1.540) 2.539 5.560 ( -5.407 -3.122 0.044) 6.243 5.572 ( -1.586 -0.916 -1.258) 2.222 5.670 ( -2.326 -1.343 -1.316) 2.991 5.928 ( -16.174 -9.338 -1.899) 18.772 5.990 ( -1.931 -1.115 3.992) 4.572 6.015 ( -5.045 -2.913 -1.303) 5.969 6.335 ( -5.857 -3.382 -5.520) 8.730 6.421 ( 1.901 1.098 4.095) 4.647 6.674 ( -2.114 -1.220 0.037) 2.441 6.691 ( -3.249 -1.876 -7.855) 8.705 6.957 ( -7.220 -4.169 3.758) 9.145 7.062 ( 4.047 2.337 1.021) 4.784 7.371 ( 0.130 0.075 -3.949) 3.952 7.408 ( 1.527 0.882 4.047) 4.415 7.423 ( 2.326 1.343 -0.133) 2.690 7.435 ( 0.344 0.199 5.655) 5.669 7.576 ( -4.623 -2.669 -2.413) 5.858 7.869 ( 0.613 0.354 0.049) 0.709 8.114 ( 4.328 2.499 3.257) 5.965 8.340 ( -0.189 -0.109 -1.525) 1.541 8.417 ( 1.471 0.849 -0.187) 1.708 8.463 ( -0.259 -0.150 -0.721) 0.781 8.504 ( 3.036 1.753 2.984) 4.604 8.516 ( 3.897 2.250 -0.617) 4.542 8.582 ( 1.734 1.001 -0.952) 2.217 8.735 ( 0.082 0.047 -3.148) 3.150 8.855 ( 2.251 1.300 -3.412) 4.290 8.952 ( 6.642 3.835 1.144) 7.754 9.018 ( -1.518 -0.877 3.804) 4.189 9.358 ( -1.584 -0.915 -0.021) 1.830 9.393 ( -5.251 -3.031 -0.212) 6.067 9.596 ( 1.220 0.704 -1.125) 1.803 9.622 ( 0.095 0.055 0.411) 0.425 9.816 ( -0.815 -0.471 0.322) 0.995 13.504 ( -1.288 -0.743 1.609) 2.191 13.681 ( -0.175 -0.101 -1.318) 1.334 13.689 ( 2.550 1.472 -2.480) 3.849 13.791 ( 2.567 1.482 4.843) 5.678 13.937 ( -0.787 -0.454 -0.145) 0.920 14.113 ( 6.043 3.489 -0.373) 6.988 15.506 ( 0.061 0.035 -1.259) 1.261 15.618 ( -0.583 -0.337 0.341) 0.755 15.807 ( -1.697 -0.980 0.106) 1.963 16.777 ( 12.587 7.267 -0.847) 14.559 17.568 ( 0.005 0.003 0.191) 0.192 17.617 ( -16.446 -9.495 -3.181) 19.254 17.713 ( -0.148 -0.086 -0.089) 0.193 17.724 ( -18.617 -10.749 1.748) 21.568 17.733 ( -1.103 -0.637 0.619) 1.417 19.487 ( 9.542 5.509 1.101) 11.074 19.641 ( 10.832 6.254 -0.695) 12.527 20.052 ( -2.771 -1.600 0.231) 3.207 ======================= Grid point 3 (4/57) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -0.000 -0.000 -0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.402 ( -0.000 -0.000 0.000) 0.000 1.561 ( 0.000 0.000 -0.000) 0.000 1.732 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 2.004 ( 0.000 0.000 0.000) 0.000 2.316 ( 0.000 0.000 -0.000) 0.000 2.637 ( 0.000 0.000 0.000) 0.000 2.755 ( -0.000 -0.000 -0.000) 0.000 2.888 ( 0.000 0.000 -0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 3.273 ( 0.000 0.000 -0.000) 0.000 3.391 ( 0.000 0.000 0.000) 0.000 3.422 ( 0.000 0.000 0.000) 0.000 3.525 ( -0.000 -0.000 -0.000) 0.000 3.628 ( 0.000 0.000 -0.000) 0.000 3.714 ( 0.000 0.000 0.000) 0.000 3.720 ( 0.000 0.000 -0.000) 0.000 3.993 ( 0.000 0.000 -0.000) 0.000 4.025 ( 0.000 0.000 -0.000) 0.000 4.311 ( 0.000 0.000 0.000) 0.000 4.608 ( 0.000 0.000 0.000) 0.000 4.889 ( 0.000 0.000 0.000) 0.000 5.086 ( 0.000 0.000 -0.000) 0.000 5.106 ( -0.000 -0.000 0.000) 0.000 5.242 ( 0.000 0.000 0.000) 0.000 5.400 ( -0.000 -0.000 -0.000) 0.000 5.408 ( 0.000 0.000 0.000) 0.000 5.531 ( 0.000 0.000 -0.000) 0.000 5.601 ( 0.000 0.000 -0.000) 0.000 5.626 ( 0.000 0.000 -0.000) 0.000 5.635 ( -0.000 -0.000 -0.000) 0.000 5.971 ( 0.000 0.000 -0.000) 0.000 5.985 ( 0.000 0.000 -0.000) 0.000 6.237 ( 0.000 0.000 -0.000) 0.000 6.445 ( 0.000 0.000 0.000) 0.000 6.647 ( 0.000 0.000 -0.000) 0.000 6.680 ( 0.000 0.000 0.000) 0.000 6.848 ( 0.000 0.000 -0.000) 0.000 7.114 ( 0.000 0.000 0.000) 0.000 7.395 ( 0.000 0.000 -0.000) 0.000 7.403 ( 0.000 0.000 0.000) 0.000 7.442 ( 0.000 0.000 -0.000) 0.000 7.477 ( -0.000 -0.000 -0.000) 0.000 7.486 ( 0.000 0.000 0.000) 0.000 7.876 ( 0.000 0.000 0.000) 0.000 8.160 ( 0.000 0.000 0.000) 0.000 8.339 ( 0.000 0.000 0.000) 0.000 8.437 ( 0.000 0.000 -0.000) 0.000 8.456 ( 0.000 0.000 0.000) 0.000 8.544 ( 0.000 0.000 0.000) 0.000 8.581 ( -0.000 -0.000 -0.000) 0.000 8.595 ( 0.000 0.000 0.000) 0.000 8.735 ( 0.000 0.000 -0.000) 0.000 8.889 ( 0.000 0.000 -0.000) 0.000 8.990 ( 0.000 0.000 0.000) 0.000 9.067 ( 0.000 0.000 -0.000) 0.000 9.278 ( 0.000 0.000 0.000) 0.000 9.356 ( 0.000 0.000 -0.000) 0.000 9.612 ( 0.000 0.000 -0.000) 0.000 9.622 ( 0.000 0.000 0.000) 0.000 9.807 ( 0.000 0.000 -0.000) 0.000 13.488 ( 0.000 0.000 -0.000) 0.000 13.678 ( 0.000 0.000 -0.000) 0.000 13.720 ( 0.000 0.000 -0.000) 0.000 13.821 ( 0.000 0.000 0.000) 0.000 13.928 ( 0.000 0.000 0.000) 0.000 14.204 ( 0.000 0.000 0.000) 0.000 15.503 ( 0.000 0.000 0.000) 0.000 15.612 ( 0.000 0.000 -0.000) 0.000 15.783 ( 0.000 0.000 -0.000) 0.000 17.000 ( 0.000 0.000 -0.000) 0.000 17.396 ( 0.000 0.000 0.000) 0.000 17.432 ( 0.000 0.000 0.000) 0.000 17.575 ( 0.000 0.000 0.000) 0.000 17.711 ( 0.000 0.000 0.000) 0.000 17.726 ( 0.000 0.000 -0.000) 0.000 19.608 ( 0.000 0.000 0.000) 0.000 19.771 ( 0.000 0.000 0.000) 0.000 20.009 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 8 (5/57) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 10.335 17.900 0.000) 20.669 0.917 ( 12.504 21.658 0.000) 25.009 1.236 ( 9.854 17.068 0.000) 19.708 1.485 ( -3.499 -6.060 0.000) 6.997 1.691 ( 21.058 36.473 0.000) 42.115 2.157 ( -7.704 -13.344 0.000) 15.408 2.172 ( -6.600 -11.431 0.000) 13.199 2.281 ( -5.618 -9.731 0.000) 11.236 2.562 ( -8.155 -14.125 0.000) 16.310 2.577 ( -1.784 -3.090 0.000) 3.568 3.122 ( 3.165 5.481 0.000) 6.329 3.249 ( 3.388 5.868 0.000) 6.776 3.312 ( 1.068 1.850 0.000) 2.136 3.392 ( -0.547 -0.948 0.000) 1.094 3.417 ( 3.347 5.798 0.000) 6.695 3.462 ( 0.685 1.186 0.000) 1.369 3.480 ( 6.322 10.950 0.000) 12.644 3.658 ( -1.035 -1.793 0.000) 2.070 3.667 ( 3.021 5.232 0.000) 6.041 3.839 ( 2.295 3.975 0.000) 4.590 4.135 ( -4.800 -8.313 0.000) 9.599 4.531 ( -1.648 -2.855 0.000) 3.296 4.578 ( -0.579 -1.002 0.000) 1.157 4.776 ( -3.800 -6.582 0.000) 7.600 4.921 ( 5.280 9.145 0.000) 10.560 5.028 ( 2.988 5.175 0.000) 5.976 5.175 ( 3.545 6.141 0.000) 7.091 5.364 ( -0.351 -0.607 0.000) 0.701 5.487 ( 0.896 1.552 0.000) 1.793 5.548 ( -1.874 -3.246 0.000) 3.749 5.626 ( -2.821 -4.885 0.000) 5.641 5.668 ( -0.312 -0.540 0.000) 0.623 5.989 ( -3.089 -5.351 0.000) 6.178 6.016 ( -2.213 -3.832 0.000) 4.425 6.101 ( -9.023 -15.628 0.000) 18.046 6.334 ( -4.166 -7.215 0.000) 8.332 6.411 ( -2.640 -4.572 0.000) 5.280 6.577 ( 2.614 4.527 0.000) 5.227 6.870 ( -0.290 -0.503 0.000) 0.580 6.983 ( -1.869 -3.238 0.000) 3.738 7.060 ( -1.205 -2.087 0.000) 2.410 7.318 ( -2.993 -5.185 0.000) 5.987 7.366 ( 1.045 1.810 0.000) 2.090 7.427 ( -0.871 -1.508 0.000) 1.741 7.491 ( 4.023 6.968 0.000) 8.046 7.623 ( -0.560 -0.969 0.000) 1.119 7.830 ( -0.050 -0.086 0.000) 0.099 8.054 ( 1.736 3.006 0.000) 3.471 8.349 ( -0.230 -0.399 0.000) 0.461 8.420 ( 1.932 3.347 0.000) 3.865 8.462 ( 0.510 0.883 0.000) 1.019 8.484 ( 1.676 2.903 0.000) 3.352 8.485 ( 1.246 2.159 0.000) 2.493 8.579 ( 1.798 3.115 0.000) 3.597 8.736 ( 0.130 0.225 0.000) 0.260 8.834 ( 1.058 1.832 0.000) 2.115 8.906 ( 2.951 5.112 0.000) 5.903 9.030 ( -0.458 -0.793 0.000) 0.915 9.367 ( -0.511 -0.885 0.000) 1.022 9.426 ( -3.002 -5.199 0.000) 6.004 9.599 ( 1.084 1.877 0.000) 2.167 9.618 ( 0.130 0.225 0.000) 0.259 9.820 ( -0.751 -1.301 0.000) 1.502 13.514 ( -0.890 -1.542 0.000) 1.781 13.642 ( 0.383 0.663 0.000) 0.765 13.695 ( -0.655 -1.134 0.000) 1.309 13.767 ( 3.149 5.454 0.000) 6.297 14.019 ( 1.643 2.846 0.000) 3.287 14.038 ( 2.697 4.672 0.000) 5.395 15.508 ( 0.333 0.576 0.000) 0.666 15.619 ( -0.613 -1.062 0.000) 1.227 15.814 ( -1.204 -2.086 0.000) 2.408 16.685 ( 5.977 10.352 0.000) 11.954 17.566 ( 0.236 0.409 0.000) 0.473 17.714 ( -0.074 -0.128 0.000) 0.148 17.717 ( -1.893 -3.279 0.000) 3.787 17.785 ( -11.550 -20.005 0.000) 23.100 17.798 ( -10.481 -18.154 0.000) 20.962 19.434 ( 6.514 11.282 0.000) 13.028 19.567 ( 8.231 14.256 0.000) 16.461 20.073 ( -1.385 -2.398 0.000) 2.769 ======================= Grid point 9 (6/57) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 9.895 5.190 2.023) 11.355 1.273 ( 5.121 8.110 -1.073) 9.651 1.450 ( 3.182 13.384 -1.463) 13.835 1.602 ( 9.473 14.881 1.989) 17.753 1.852 ( -8.899 -11.969 4.023) 15.448 1.859 ( -13.722 -4.013 -2.863) 14.581 2.036 ( -3.294 -9.497 -3.408) 10.614 2.275 ( -4.079 -9.146 1.330) 10.103 2.514 ( 10.544 4.843 -1.861) 11.752 2.579 ( 16.160 11.456 -0.044) 19.809 3.134 ( -17.205 -5.267 -1.956) 18.099 3.193 ( -0.348 -3.617 1.771) 4.042 3.342 ( 4.697 -2.689 1.949) 5.752 3.395 ( -4.080 6.473 5.655) 9.515 3.432 ( -1.853 4.270 -3.177) 5.636 3.531 ( 1.741 2.038 0.520) 2.731 3.560 ( 3.631 -4.979 -1.225) 6.283 3.670 ( 3.505 -1.984 -1.145) 4.187 3.826 ( 0.423 11.428 5.482) 12.682 3.976 ( 1.099 -1.674 -1.577) 2.549 4.045 ( 2.356 9.202 -8.546) 12.777 4.361 ( -8.277 -0.192 -0.318) 8.285 4.601 ( -4.469 -8.306 3.367) 10.015 4.674 ( 12.535 -12.843 1.221) 17.988 5.047 ( -0.054 5.155 -1.180) 5.288 5.101 ( 2.540 1.182 2.209) 3.567 5.354 ( 0.870 9.653 3.864) 10.434 5.408 ( 3.278 5.318 -2.921) 6.896 5.447 ( -5.196 -6.652 -0.015) 8.441 5.478 ( -1.652 -3.374 -1.119) 3.920 5.538 ( 4.264 0.550 -1.766) 4.648 5.655 ( -0.914 0.646 -0.292) 1.156 5.783 ( -13.158 -4.046 0.589) 13.779 5.937 ( 1.223 -5.589 -0.251) 5.727 5.978 ( 0.303 -0.122 0.770) 0.837 6.159 ( -0.571 -10.495 -0.992) 10.557 6.417 ( 1.380 -0.544 0.521) 1.572 6.694 ( 2.645 8.324 -2.690) 9.139 6.814 ( -7.400 4.897 -2.206) 9.144 6.868 ( -5.560 -2.365 3.400) 6.933 7.077 ( 2.527 -1.186 1.999) 3.434 7.248 ( 4.577 -10.036 -3.219) 11.490 7.391 ( 0.272 -0.320 -0.314) 0.524 7.407 ( 1.576 -2.117 5.979) 6.536 7.476 ( -1.788 -3.664 -3.036) 5.083 7.673 ( -5.677 13.533 0.114) 14.676 7.857 ( 2.428 -0.789 -0.093) 2.554 8.084 ( 3.429 -4.782 0.615) 5.917 8.342 ( -0.196 -0.094 -0.146) 0.262 8.464 ( -0.472 2.929 0.265) 2.979 8.474 ( -0.603 1.336 -0.652) 1.605 8.530 ( 1.269 1.255 0.995) 2.043 8.554 ( 2.814 0.766 -0.127) 2.919 8.631 ( -0.149 3.229 -0.065) 3.234 8.735 ( -0.120 -0.174 -1.209) 1.227 8.872 ( 1.769 0.527 -1.910) 2.656 8.955 ( 0.454 -3.150 2.299) 3.926 9.048 ( 1.971 2.318 0.075) 3.043 9.323 ( -3.487 -1.240 0.016) 3.701 9.353 ( -0.132 -1.026 -0.052) 1.035 9.622 ( -0.202 1.292 -0.551) 1.419 9.630 ( 0.109 0.940 0.286) 0.989 9.797 ( -0.022 -1.302 0.145) 1.310 13.487 ( -0.448 -0.856 0.406) 1.048 13.653 ( 1.196 -1.216 -0.391) 1.750 13.671 ( 0.525 -2.628 -0.096) 2.682 13.863 ( 0.296 5.081 0.372) 5.103 14.041 ( -3.934 7.799 0.362) 8.742 14.167 ( 4.873 1.561 0.006) 5.117 15.517 ( -0.454 1.142 -0.763) 1.446 15.596 ( 0.171 -1.836 0.418) 1.890 15.775 ( -0.460 -1.820 0.041) 1.878 16.915 ( 8.907 5.643 -0.492) 10.556 17.412 ( -6.861 -10.071 -0.709) 12.207 17.441 ( -7.954 -12.968 0.770) 15.232 17.575 ( 0.096 0.207 -0.021) 0.229 17.713 ( -0.051 0.108 -0.039) 0.126 17.725 ( -0.169 -0.360 0.107) 0.412 19.596 ( 2.864 3.870 0.192) 4.818 19.800 ( 3.372 8.906 -0.123) 9.524 20.018 ( -1.825 -1.994 0.066) 2.704 ======================= Grid point 15 (7/57) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -0.000 -0.000 0.000) 0.000 1.539 ( -8.014 -13.881 0.000) 16.029 1.539 ( 8.014 13.881 0.000) 16.029 1.674 ( -0.000 -0.000 0.000) 0.000 1.852 ( -3.529 -6.112 0.000) 7.057 1.852 ( 3.529 6.112 0.000) 7.057 1.971 ( -8.411 -14.569 0.000) 16.823 1.971 ( 8.411 14.569 0.000) 16.823 2.443 ( -0.000 -0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.074 ( -5.211 -9.025 0.000) 10.421 3.074 ( 5.211 9.025 0.000) 10.421 3.154 ( -0.000 -0.000 0.000) 0.000 3.454 ( -1.910 -3.309 0.000) 3.821 3.454 ( 1.910 3.309 0.000) 3.821 3.562 ( -0.000 -0.000 0.000) 0.000 3.642 ( -1.069 -1.851 0.000) 2.137 3.642 ( 1.069 1.851 0.000) 2.137 3.724 ( -0.000 -0.000 0.000) 0.000 4.222 ( -0.538 -0.932 0.000) 1.076 4.222 ( 0.538 0.932 0.000) 1.076 4.285 ( -0.000 -0.000 0.000) 0.000 4.459 ( -0.001 -0.001 0.000) 0.002 4.459 ( 0.001 0.001 0.000) 0.002 5.113 ( -0.509 -0.882 0.000) 1.019 5.113 ( 0.509 0.882 0.000) 1.019 5.309 ( -0.000 -0.000 0.000) 0.000 5.439 ( -0.548 -0.949 0.000) 1.096 5.439 ( 0.548 0.949 0.000) 1.096 5.524 ( -0.000 -0.000 0.000) 0.000 5.670 ( -4.847 -8.395 0.000) 9.694 5.670 ( 4.847 8.395 0.000) 9.694 5.673 ( -0.000 -0.000 0.000) 0.000 5.829 ( -0.000 -0.000 0.000) 0.000 6.014 ( -2.014 -3.488 0.000) 4.027 6.014 ( 2.014 3.488 0.000) 4.027 6.413 ( -0.000 -0.000 0.000) 0.000 6.838 ( -0.508 -0.879 0.000) 1.015 6.838 ( 0.508 0.879 0.000) 1.015 6.896 ( -0.000 -0.000 0.000) 0.000 7.063 ( -0.104 -0.181 0.000) 0.209 7.063 ( 0.104 0.181 0.000) 0.209 7.383 ( -0.087 -0.151 0.000) 0.174 7.383 ( 0.087 0.151 0.000) 0.174 7.434 ( -0.000 -0.000 0.000) 0.000 7.835 ( -0.000 -0.000 0.000) 0.000 7.935 ( -4.919 -8.519 0.000) 9.837 7.935 ( 4.919 8.519 0.000) 9.837 8.340 ( -0.000 -0.000 0.000) 0.000 8.497 ( -0.118 -0.205 0.000) 0.237 8.497 ( 0.118 0.205 0.000) 0.237 8.552 ( -0.364 -0.630 0.000) 0.728 8.552 ( 0.364 0.630 0.000) 0.728 8.671 ( -0.000 -0.000 0.000) 0.000 8.731 ( -0.000 -0.000 0.000) 0.000 8.892 ( -1.040 -1.801 0.000) 2.080 8.892 ( 1.040 1.801 0.000) 2.080 9.066 ( -0.000 -0.000 0.000) 0.000 9.331 ( -0.618 -1.071 0.000) 1.236 9.331 ( 0.618 1.071 0.000) 1.236 9.641 ( -0.160 -0.277 0.000) 0.320 9.641 ( 0.160 0.277 0.000) 0.320 9.779 ( -0.000 -0.000 0.000) 0.000 13.477 ( -0.000 -0.000 0.000) 0.000 13.641 ( -0.104 -0.180 0.000) 0.208 13.641 ( 0.104 0.180 0.000) 0.208 13.923 ( -0.000 -0.000 0.000) 0.000 14.160 ( -1.420 -2.459 0.000) 2.839 14.160 ( 1.420 2.459 0.000) 2.839 15.552 ( -1.110 -1.922 0.000) 2.220 15.552 ( 1.110 1.922 0.000) 2.220 15.752 ( -0.000 -0.000 0.000) 0.000 16.975 ( -0.000 -0.000 0.000) 0.000 17.296 ( -0.862 -1.492 0.000) 1.723 17.296 ( 0.862 1.492 0.000) 1.723 17.577 ( -0.000 -0.000 0.000) 0.000 17.718 ( -0.173 -0.299 0.000) 0.346 17.718 ( 0.173 0.299 0.000) 0.346 19.634 ( -0.000 -0.000 0.000) 0.000 19.950 ( -2.652 -4.593 0.000) 5.303 19.950 ( 2.652 4.593 0.000) 5.303 ======================= Grid point 43 (8/57) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( 0.000 -0.000 21.920) 21.920 0.433 ( 0.000 0.000 21.920) 21.920 0.821 ( 0.000 -0.000 39.352) 39.352 1.058 ( 0.000 0.000 23.923) 23.923 1.796 ( 0.000 0.000 12.817) 12.817 2.427 ( 0.000 -0.000 -9.286) 9.286 2.427 ( 0.000 0.000 -9.286) 9.286 2.470 ( 0.000 -0.000 -14.526) 14.526 2.793 ( 0.000 0.000 12.707) 12.707 2.847 ( 0.000 -0.000 -0.799) 0.799 2.847 ( 0.000 0.000 -0.799) 0.799 3.158 ( 0.000 -0.000 -1.123) 1.123 3.158 ( 0.000 0.000 -1.123) 1.123 3.251 ( 0.000 -0.000 4.009) 4.009 3.251 ( 0.000 0.000 4.009) 4.009 3.369 ( 0.000 0.000 16.085) 16.085 3.424 ( 0.000 -0.000 -1.026) 1.026 3.424 ( 0.000 0.000 -1.026) 1.026 3.868 ( 0.000 -0.000 -0.125) 0.125 3.868 ( -0.000 0.000 -0.125) 0.125 4.363 ( 0.000 -0.000 -9.221) 9.221 4.623 ( 0.000 -0.000 -0.624) 0.624 4.623 ( 0.000 0.000 -0.624) 0.624 4.902 ( 0.000 0.000 9.802) 9.802 4.953 ( 0.000 -0.000 -0.180) 0.180 4.953 ( 0.000 0.000 -0.180) 0.180 5.403 ( 0.000 -0.000 0.500) 0.500 5.410 ( 0.000 0.000 -6.908) 6.908 5.410 ( 0.000 0.000 -6.908) 6.908 5.507 ( 0.000 -0.000 4.092) 4.092 5.659 ( 0.000 -0.000 -1.743) 1.743 5.659 ( 0.000 0.000 -1.743) 1.743 6.024 ( 0.000 0.000 -8.072) 8.072 6.024 ( 0.000 0.000 -8.072) 8.072 6.373 ( 0.000 -0.000 5.435) 5.435 6.373 ( 0.000 0.000 5.435) 5.435 6.713 ( 0.000 0.000 -2.881) 2.881 6.786 ( 0.000 0.000 -2.558) 2.558 6.916 ( 0.000 -0.000 -21.130) 21.130 6.950 ( 0.000 -0.000 -0.764) 0.764 6.950 ( 0.000 0.000 -0.764) 0.764 7.012 ( 0.000 -0.000 -1.492) 1.492 7.012 ( 0.000 0.000 -1.492) 1.492 7.401 ( 0.000 0.000 -7.218) 7.218 7.537 ( 0.000 -0.000 4.246) 4.246 7.825 ( 0.000 0.000 5.448) 5.448 7.835 ( 0.000 0.000 -0.581) 0.581 8.113 ( 0.000 -0.000 2.751) 2.751 8.350 ( 0.000 -0.000 0.285) 0.285 8.350 ( 0.000 0.000 0.285) 0.285 8.460 ( 0.000 -0.000 4.320) 4.320 8.460 ( 0.000 0.000 4.320) 4.320 8.511 ( 0.000 0.000 1.635) 1.635 8.520 ( 0.000 -0.000 2.024) 2.024 8.688 ( 0.000 -0.000 -1.040) 1.040 8.688 ( -0.000 0.000 -1.040) 1.040 8.847 ( 0.000 -0.000 4.970) 4.970 8.847 ( 0.000 -0.000 4.970) 4.970 9.399 ( 0.000 -0.000 0.900) 0.900 9.399 ( 0.000 0.000 0.900) 0.900 9.554 ( 0.000 -0.000 0.382) 0.382 9.554 ( 0.000 0.000 0.382) 0.382 9.787 ( 0.000 0.000 -6.472) 6.472 13.556 ( 0.000 -0.000 0.524) 0.524 13.556 ( -0.000 0.000 0.524) 0.524 13.748 ( 0.000 -0.000 5.744) 5.744 13.748 ( 0.000 0.000 5.744) 5.744 13.989 ( 0.000 0.000 1.937) 1.937 13.989 ( -0.000 0.000 1.937) 1.937 15.637 ( 0.000 -0.000 13.969) 13.969 16.031 ( 0.000 0.000 16.363) 16.363 16.403 ( 0.000 -0.000 -3.316) 3.316 16.403 ( 0.000 0.000 -3.316) 3.316 17.553 ( 0.000 0.000 -0.208) 0.208 17.710 ( 0.000 0.000 -0.718) 0.718 17.729 ( 0.000 -0.000 -0.468) 0.468 18.383 ( 0.000 0.000 -12.391) 12.391 18.383 ( 0.000 0.000 -12.391) 12.391 18.907 ( 0.000 -0.000 -10.335) 10.335 18.907 ( 0.000 0.000 -10.335) 10.335 19.420 ( 0.000 -0.000 -2.473) 2.473 ======================= Grid point 44 (9/57) ======================= q-point: ( 0.17 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 17.343 10.013 14.358) 24.641 0.753 ( 14.953 8.633 19.565) 26.094 1.175 ( 29.185 16.850 18.378) 38.385 1.191 ( 10.762 6.214 20.180) 23.700 1.717 ( -5.146 -2.971 12.199) 13.569 2.237 ( -11.236 -6.487 -8.094) 15.292 2.351 ( -8.563 -4.944 -8.925) 13.320 2.431 ( -2.938 -1.696 -3.789) 5.086 2.603 ( -12.252 -7.074 10.453) 17.590 2.933 ( -7.827 -4.519 5.212) 10.433 3.045 ( 9.817 5.668 1.435) 11.427 3.060 ( 13.217 7.631 -6.675) 16.657 3.164 ( 2.110 1.218 0.229) 2.447 3.282 ( 4.590 2.650 -2.749) 5.971 3.301 ( -1.897 -1.095 -3.583) 4.200 3.473 ( 3.603 2.080 3.340) 5.335 3.475 ( 6.486 3.745 3.314) 8.190 3.557 ( 8.566 4.946 11.127) 14.888 3.801 ( -3.207 -1.851 -0.662) 3.762 3.833 ( -5.423 -3.131 2.663) 6.805 4.390 ( -2.523 -1.457 -5.779) 6.471 4.503 ( -13.240 -7.644 10.678) 18.648 4.608 ( 6.684 3.859 -4.831) 9.105 4.889 ( -2.279 -1.316 -0.218) 2.640 4.891 ( 1.549 0.894 7.719) 7.923 5.002 ( 4.389 2.534 8.824) 10.176 5.164 ( -4.328 -2.499 0.224) 5.003 5.336 ( -3.903 -2.254 -5.986) 7.493 5.429 ( 0.957 0.552 -1.927) 2.221 5.545 ( -0.030 -0.017 -4.434) 4.434 5.625 ( -2.168 -1.252 -1.870) 3.125 5.673 ( -0.925 -0.534 -0.258) 1.099 5.958 ( -2.052 -1.185 -5.707) 6.179 6.125 ( 3.252 1.878 -6.570) 7.567 6.265 ( -7.082 -4.089 1.206) 8.266 6.411 ( -16.140 -9.318 0.564) 18.645 6.456 ( -2.690 -1.553 0.772) 3.201 6.721 ( -2.978 -1.719 -1.826) 3.893 6.735 ( -10.834 -6.255 -7.445) 14.558 6.867 ( -2.084 -1.203 -18.537) 18.692 6.955 ( 5.246 3.029 -0.420) 6.072 7.276 ( 5.065 2.924 -4.781) 7.554 7.281 ( 9.611 5.549 -1.219) 11.164 7.418 ( 2.038 1.177 -3.255) 4.017 7.535 ( -2.064 -1.192 4.561) 5.147 7.778 ( -2.830 -1.634 6.349) 7.141 7.848 ( 1.095 0.632 -0.327) 1.305 8.018 ( 4.139 2.389 3.200) 5.751 8.327 ( -0.454 -0.262 0.193) 0.559 8.424 ( 2.784 1.607 0.474) 3.250 8.431 ( -1.452 -0.838 4.110) 4.439 8.500 ( -1.117 -0.645 2.183) 2.536 8.511 ( 2.626 1.516 4.449) 5.384 8.527 ( 2.017 1.165 0.558) 2.395 8.683 ( 0.337 0.194 -1.286) 1.343 8.765 ( 2.041 1.178 -0.857) 2.507 8.883 ( 3.173 1.832 4.178) 5.557 9.029 ( 6.849 3.954 -1.078) 7.982 9.388 ( -0.851 -0.492 0.774) 1.251 9.462 ( 3.528 2.037 -5.014) 6.460 9.510 ( -3.644 -2.104 0.382) 4.225 9.571 ( 1.082 0.625 -0.705) 1.434 9.776 ( -0.722 -0.417 -6.152) 6.209 13.576 ( 0.395 0.228 1.319) 1.396 13.591 ( 3.215 1.856 0.005) 3.713 13.715 ( -1.664 -0.961 5.256) 5.596 13.809 ( 3.618 2.089 4.478) 6.124 13.977 ( -0.788 -0.455 1.964) 2.165 14.012 ( 2.672 1.543 2.356) 3.882 15.639 ( 0.431 0.249 14.641) 14.650 16.014 ( -1.365 -0.788 16.086) 16.163 16.114 ( -12.174 -7.028 24.668) 28.392 16.486 ( 7.197 4.155 -3.968) 9.208 17.558 ( 0.368 0.213 -0.202) 0.471 17.709 ( -0.162 -0.093 -0.749) 0.772 17.721 ( -1.104 -0.638 -1.052) 1.653 17.985 ( -21.719 -12.540 -9.708) 26.893 18.122 ( -18.255 -10.540 -7.980) 22.539 19.098 ( 11.454 6.613 -11.480) 17.513 19.147 ( 15.660 9.041 -14.350) 23.085 19.722 ( 10.026 5.788 -23.807) 26.473 ======================= Grid point 45 (10/57) ======================= q-point: ( 0.33 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 15.613 9.014 17.687) 25.256 1.127 ( 18.223 10.521 8.141) 22.562 1.460 ( -7.365 -4.252 6.888) 10.944 1.508 ( 15.241 8.799 14.004) 22.490 1.911 ( -15.861 -9.157 -4.550) 18.872 2.046 ( 33.318 19.236 6.513) 39.020 2.165 ( -7.669 -4.428 -2.417) 9.180 2.215 ( -13.983 -8.073 7.956) 18.000 2.414 ( -3.726 -2.151 3.655) 5.645 2.756 ( -5.483 -3.166 5.864) 8.629 3.125 ( 0.109 0.063 -2.305) 2.308 3.224 ( -3.985 -2.301 -6.133) 7.668 3.299 ( -1.407 -0.812 -3.026) 3.434 3.349 ( 2.833 1.636 0.896) 3.392 3.444 ( 15.332 8.852 -7.306) 19.153 3.585 ( 4.211 2.431 8.182) 9.518 3.624 ( -3.252 -1.877 9.099) 9.844 3.647 ( 6.323 3.651 -2.787) 7.815 3.726 ( 0.743 0.429 3.365) 3.473 3.742 ( 0.294 0.170 2.200) 2.226 4.239 ( -9.277 -5.356 10.061) 14.696 4.320 ( -0.607 -0.350 -1.056) 1.268 4.759 ( -2.699 -1.558 -1.737) 3.568 4.834 ( 3.303 1.907 -0.875) 3.913 4.956 ( 3.189 1.841 -0.491) 3.715 5.158 ( 1.778 1.027 -1.020) 2.293 5.168 ( 8.960 5.173 6.546) 12.243 5.271 ( -0.123 -0.071 -6.458) 6.460 5.440 ( -0.609 -0.352 -3.587) 3.655 5.506 ( -3.082 -1.780 -3.668) 5.111 5.551 ( -4.405 -2.543 -0.769) 5.144 5.639 ( -1.940 -1.120 -1.851) 2.906 5.865 ( -9.705 -5.603 -4.024) 11.907 6.019 ( -8.060 -4.653 1.157) 9.378 6.071 ( -4.773 -2.756 3.914) 6.760 6.204 ( -0.499 -0.288 -7.254) 7.277 6.442 ( -1.531 -0.884 -1.952) 2.634 6.508 ( -5.470 -3.158 -10.192) 11.990 6.664 ( -1.862 -1.075 -1.159) 2.442 6.828 ( -1.562 -0.902 -14.329) 14.442 7.070 ( 3.634 2.098 -0.272) 4.205 7.290 ( -1.323 -0.764 -1.526) 2.159 7.412 ( 2.450 1.414 -0.831) 2.949 7.439 ( -1.514 -0.874 -1.183) 2.111 7.523 ( 2.290 1.322 5.154) 5.793 7.694 ( -3.930 -2.269 7.615) 8.865 7.877 ( 1.087 0.627 0.685) 1.430 8.141 ( 2.627 1.517 -0.726) 3.119 8.331 ( 0.763 0.440 0.635) 1.086 8.419 ( 0.354 0.205 1.607) 1.658 8.473 ( -0.568 -0.328 0.832) 1.059 8.511 ( 4.541 2.622 0.098) 5.245 8.566 ( 1.112 0.642 2.681) 2.973 8.578 ( 1.944 1.122 0.754) 2.368 8.703 ( 1.952 1.127 0.400) 2.289 8.818 ( 2.580 1.490 -0.013) 2.979 8.992 ( 5.747 3.318 2.808) 7.206 9.088 ( -0.723 -0.417 3.183) 3.290 9.363 ( -1.644 -0.949 0.566) 1.981 9.396 ( -5.284 -3.051 0.426) 6.116 9.529 ( 2.350 1.357 -5.431) 6.071 9.586 ( 0.113 0.065 -2.796) 2.799 9.761 ( -0.550 -0.317 -5.071) 5.110 13.567 ( -1.156 -0.668 3.887) 4.110 13.665 ( 2.703 1.561 0.405) 3.148 13.688 ( -0.388 -0.224 2.833) 2.868 13.867 ( 1.031 0.595 2.416) 2.693 13.959 ( -0.586 -0.338 2.283) 2.381 14.126 ( 5.944 3.432 2.007) 7.151 15.663 ( 1.625 0.938 16.847) 16.951 15.929 ( -4.867 -2.810 24.116) 24.762 15.984 ( -1.278 -0.738 17.319) 17.382 16.716 ( 11.866 6.851 -5.166) 14.643 17.496 ( -14.618 -8.440 -8.486) 18.893 17.568 ( 0.336 0.194 -0.182) 0.429 17.687 ( -18.059 -10.426 -5.477) 21.560 17.705 ( -0.139 -0.080 -0.773) 0.790 17.737 ( -1.146 -0.661 -0.201) 1.338 19.321 ( 6.890 3.978 -17.038) 18.804 19.467 ( 10.577 6.107 -16.451) 20.489 19.826 ( 0.953 0.550 -19.866) 19.897 ======================= Grid point 46 (11/57) ======================= q-point: (-0.50 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -9.265 -5.349 7.601) 13.124 1.443 ( 11.438 6.604 15.189) 20.128 1.452 ( -2.825 -1.631 4.884) 5.873 1.553 ( -4.361 -2.518 -1.368) 5.218 1.787 ( 4.115 2.376 7.017) 8.474 1.952 ( -5.117 -2.954 7.253) 9.355 2.098 ( 8.097 4.675 8.490) 12.629 2.344 ( -3.767 -2.175 2.335) 4.936 2.687 ( -0.691 -0.399 4.625) 4.693 2.762 ( 19.944 11.515 2.453) 23.159 2.928 ( -11.805 -6.815 3.672) 14.117 3.129 ( -4.157 -2.400 -9.088) 10.277 3.215 ( -3.287 -1.898 -4.149) 5.623 3.319 ( -1.293 -0.746 -3.313) 3.634 3.489 ( -5.722 -3.304 2.077) 6.926 3.590 ( -5.887 -3.399 -8.334) 10.755 3.647 ( -1.351 -0.780 9.406) 9.535 3.653 ( 1.664 0.961 1.460) 2.413 3.861 ( 6.604 3.813 10.841) 13.254 4.013 ( 16.844 9.725 -0.834) 19.468 4.103 ( 0.128 0.074 6.806) 6.808 4.344 ( -1.216 -0.702 4.124) 4.356 4.616 ( -5.467 -3.157 0.095) 6.314 4.875 ( -1.354 -0.782 -1.347) 2.064 4.981 ( -3.523 -2.034 -9.380) 10.224 5.130 ( -4.652 -2.686 1.525) 5.584 5.240 ( -7.745 -4.471 -0.590) 8.962 5.349 ( 3.218 1.858 -5.133) 6.337 5.392 ( 4.279 2.471 -0.741) 4.996 5.513 ( 6.145 3.548 -2.495) 7.521 5.583 ( 8.857 5.114 -0.565) 10.243 5.586 ( -2.391 -1.380 -3.305) 4.306 5.657 ( -5.018 -2.897 1.047) 5.889 5.984 ( 1.600 0.924 1.001) 2.101 5.988 ( -3.952 -2.282 -0.093) 4.565 6.214 ( 4.646 2.682 -1.879) 5.684 6.385 ( -3.293 -1.901 -5.495) 6.682 6.533 ( 5.882 3.396 -12.568) 14.286 6.640 ( -0.093 -0.053 -1.039) 1.044 6.791 ( -1.635 -0.944 -8.107) 8.323 7.098 ( -1.245 -0.719 -1.593) 2.145 7.266 ( -0.304 -0.175 -2.199) 2.227 7.400 ( -1.320 -0.762 -1.072) 1.863 7.437 ( 0.183 0.105 -0.596) 0.632 7.529 ( -2.977 -1.719 6.222) 7.109 7.662 ( 2.009 1.160 7.234) 7.597 7.890 ( 0.014 0.008 1.425) 1.425 8.134 ( -2.344 -1.353 -2.418) 3.629 8.356 ( 1.260 0.728 1.634) 2.189 8.422 ( -0.322 -0.186 -0.143) 0.399 8.477 ( 0.776 0.448 1.038) 1.372 8.542 ( -2.652 -1.531 0.229) 3.070 8.571 ( -0.511 -0.295 -0.539) 0.799 8.627 ( 2.018 1.165 2.717) 3.579 8.770 ( 2.940 1.698 3.065) 4.574 8.893 ( 3.883 2.242 0.504) 4.512 9.021 ( -4.567 -2.637 2.733) 5.939 9.079 ( -1.498 -0.865 1.219) 2.116 9.288 ( 0.621 0.359 0.993) 1.225 9.360 ( 0.045 0.026 0.373) 0.377 9.570 ( 0.276 0.159 -3.519) 3.533 9.588 ( 0.884 0.510 -3.969) 4.098 9.745 ( -0.784 -0.452 -5.159) 5.238 13.535 ( -1.283 -0.741 4.421) 4.662 13.697 ( 0.986 0.569 2.106) 2.394 13.707 ( 0.907 0.524 0.079) 1.051 13.856 ( -2.011 -1.161 2.539) 3.440 13.954 ( 0.161 0.093 2.605) 2.611 14.203 ( -0.479 -0.277 0.257) 0.610 15.702 ( 0.725 0.419 19.001) 19.020 15.857 ( -0.696 -0.402 20.087) 20.103 15.973 ( 0.517 0.298 19.330) 19.339 16.940 ( 1.906 1.100 -5.857) 6.257 17.336 ( 2.327 1.344 -5.749) 6.346 17.382 ( -2.670 -1.541 -5.000) 5.874 17.574 ( 0.076 0.044 -0.157) 0.180 17.704 ( 0.070 0.040 -0.751) 0.756 17.723 ( -0.320 -0.185 -0.359) 0.515 19.395 ( -0.878 -0.507 -20.128) 20.154 19.601 ( 0.578 0.334 -16.775) 16.789 19.826 ( -0.199 -0.115 -17.301) 17.302 ======================= Grid point 48 (12/57) ======================= q-point: (-0.33 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( -11.946 -6.897 14.741) 20.188 1.072 ( -18.638 -10.761 4.561) 21.999 1.443 ( -11.188 -6.459 11.332) 17.185 1.584 ( 3.532 2.039 11.898) 12.578 1.974 ( 11.739 6.777 0.813) 13.579 1.979 ( -22.617 -13.058 6.985) 27.034 2.077 ( 4.493 2.594 -0.469) 5.209 2.448 ( 17.423 10.059 9.129) 22.092 2.596 ( -0.834 -0.482 11.182) 11.223 2.697 ( 0.165 0.095 2.638) 2.645 3.033 ( -3.426 -1.978 -13.779) 14.335 3.088 ( -6.929 -4.001 -4.983) 9.426 3.268 ( 10.194 5.886 -2.663) 12.069 3.312 ( -0.255 -0.147 -0.228) 0.372 3.342 ( -6.659 -3.845 -4.855) 9.094 3.473 ( -3.080 -1.778 -3.470) 4.969 3.531 ( -5.619 -3.244 6.537) 9.211 3.675 ( 0.752 0.434 3.359) 3.470 3.956 ( 2.223 1.283 11.559) 11.841 4.045 ( -15.169 -8.758 12.067) 21.270 4.252 ( 9.496 5.482 7.934) 13.534 4.457 ( 14.050 8.112 -0.764) 16.241 4.558 ( -2.426 -1.401 -7.002) 7.542 4.778 ( -4.997 -2.885 -2.340) 6.226 4.823 ( -5.452 -3.148 -4.170) 7.552 5.050 ( -2.051 -1.184 -3.869) 4.537 5.138 ( -1.632 -0.942 2.972) 3.519 5.354 ( -0.435 -0.251 -3.541) 3.577 5.520 ( -4.321 -2.495 1.408) 5.184 5.535 ( -1.570 -0.907 -4.314) 4.680 5.541 ( 5.610 3.239 -1.962) 6.768 5.681 ( 4.854 2.802 -0.625) 5.639 5.914 ( -1.033 -0.596 -3.831) 4.013 5.941 ( 17.791 10.271 -0.056) 20.543 6.065 ( 5.192 2.998 2.920) 6.669 6.298 ( -3.685 -2.128 -7.749) 8.841 6.407 ( 10.375 5.990 1.653) 12.093 6.658 ( 1.501 0.867 -1.711) 2.436 6.719 ( 7.771 4.487 -17.280) 19.471 6.754 ( -0.280 -0.162 -3.436) 3.452 7.028 ( -4.286 -2.474 -2.498) 5.543 7.270 ( 0.064 0.037 -4.524) 4.525 7.390 ( 0.610 0.352 1.653) 1.797 7.415 ( -2.648 -1.529 -0.889) 3.184 7.463 ( -1.106 -0.639 4.573) 4.748 7.726 ( 2.847 1.644 7.533) 8.219 7.876 ( -1.152 -0.665 0.795) 1.549 8.044 ( -5.448 -3.145 -3.177) 7.047 8.386 ( 1.305 0.754 2.863) 3.235 8.410 ( -0.692 -0.399 0.042) 0.800 8.467 ( -3.422 -1.976 -0.453) 3.978 8.492 ( 0.217 0.125 1.003) 1.034 8.529 ( -2.180 -1.259 0.857) 2.660 8.630 ( -1.654 -0.955 4.042) 4.471 8.810 ( -0.014 -0.008 4.072) 4.072 8.901 ( -4.858 -2.805 -1.182) 5.732 8.950 ( -6.391 -3.690 0.954) 7.442 8.976 ( 2.215 1.279 1.880) 3.174 9.363 ( 1.501 0.867 0.509) 1.807 9.404 ( 5.204 3.005 0.826) 6.066 9.545 ( -1.992 -1.150 -5.697) 6.144 9.602 ( -0.563 -0.325 -0.481) 0.809 9.740 ( 0.751 0.434 -6.769) 6.824 13.518 ( -0.084 -0.049 2.992) 2.994 13.706 ( -1.337 -0.772 -1.688) 2.287 13.726 ( 1.355 0.783 3.181) 3.545 13.781 ( -3.615 -2.087 5.387) 6.815 13.965 ( 0.729 0.421 2.622) 2.754 14.123 ( -5.043 -2.912 0.825) 5.881 15.673 ( -2.102 -1.214 16.292) 16.472 15.908 ( 4.009 2.315 18.917) 19.475 16.007 ( 2.290 1.322 22.433) 22.589 16.747 ( -12.246 -7.070 -3.837) 14.652 17.554 ( 3.986 2.302 -1.865) 4.966 17.609 ( 13.778 7.955 -3.250) 16.238 17.622 ( 17.185 9.922 -8.277) 21.500 17.707 ( 0.302 0.174 -0.710) 0.791 17.721 ( 0.130 0.075 -0.565) 0.585 19.280 ( -8.615 -4.974 -18.690) 21.173 19.493 ( -9.513 -5.492 -15.250) 18.794 19.819 ( -1.051 -0.607 -20.086) 20.123 ======================= Grid point 49 (13/57) ======================= q-point: (-0.17 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -16.478 -9.514 12.031) 22.512 0.729 ( -11.914 -6.879 21.167) 25.245 1.182 ( -9.653 -5.573 19.916) 22.823 1.216 ( -31.672 -18.286 18.644) 41.051 1.717 ( 5.466 3.156 12.402) 13.916 2.241 ( 11.009 6.356 -5.845) 13.992 2.291 ( 7.904 4.563 -6.922) 11.455 2.616 ( -6.620 -3.822 -6.372) 9.952 2.686 ( 6.183 3.570 11.799) 13.791 2.822 ( 12.113 6.993 4.893) 14.818 2.922 ( -6.334 -3.657 -2.850) 7.850 3.026 ( 2.450 1.414 -6.880) 7.439 3.204 ( -3.448 -1.991 -0.041) 3.981 3.234 ( -5.352 -3.090 2.964) 6.854 3.342 ( -0.807 -0.466 -4.170) 4.273 3.428 ( -1.349 -0.779 -2.914) 3.304 3.448 ( -3.287 -1.898 4.629) 5.986 3.654 ( -14.761 -8.522 12.511) 21.143 3.745 ( 3.795 2.191 1.189) 4.541 3.954 ( -2.670 -1.541 4.319) 5.306 4.445 ( -5.636 -3.254 -9.034) 11.134 4.464 ( 8.655 4.997 2.538) 10.311 4.672 ( 0.305 0.176 3.874) 3.890 4.787 ( 7.831 4.521 -3.838) 9.823 4.846 ( 6.545 3.779 15.816) 17.529 5.043 ( -6.218 -3.590 7.722) 10.544 5.080 ( 7.022 4.054 -5.766) 9.949 5.376 ( 1.691 0.976 -3.293) 3.829 5.444 ( -1.920 -1.109 -1.517) 2.687 5.518 ( 0.070 0.040 -5.511) 5.511 5.639 ( 2.514 1.452 -1.514) 3.274 5.705 ( -1.363 -0.787 -0.287) 1.600 5.948 ( 2.889 1.668 -6.164) 7.009 6.127 ( -3.518 -2.031 -7.173) 8.243 6.226 ( 6.582 3.800 3.181) 8.240 6.442 ( 18.353 10.596 -1.075) 21.219 6.559 ( -3.004 -1.734 5.095) 6.164 6.707 ( 2.829 1.633 -2.645) 4.203 6.743 ( 5.630 3.251 -12.041) 13.684 6.913 ( 4.977 2.873 -16.475) 17.448 6.925 ( -3.895 -2.249 -2.425) 5.110 7.232 ( -4.774 -2.756 -4.750) 7.277 7.277 ( -9.760 -5.635 -1.349) 11.351 7.402 ( 0.100 0.058 -2.987) 2.989 7.525 ( 4.287 2.475 6.123) 7.874 7.782 ( 2.031 1.172 6.225) 6.652 7.847 ( -1.044 -0.603 -0.297) 1.242 7.929 ( -0.316 -0.183 3.480) 3.499 8.383 ( -1.526 -0.881 0.439) 1.816 8.394 ( -2.271 -1.311 0.525) 2.675 8.421 ( 1.346 0.777 3.270) 3.620 8.485 ( 0.183 0.106 1.055) 1.076 8.510 ( 0.006 0.004 3.092) 3.092 8.563 ( -3.843 -2.219 3.982) 5.962 8.751 ( -3.904 -2.254 0.696) 4.562 8.797 ( -4.358 -2.516 -3.103) 5.912 8.864 ( -1.444 -0.834 4.236) 4.552 8.970 ( -3.854 -2.225 -1.186) 4.606 9.389 ( 0.860 0.497 0.752) 1.245 9.473 ( -4.302 -2.484 -5.610) 7.493 9.513 ( 3.464 2.000 0.517) 4.033 9.572 ( -1.433 -0.828 0.134) 1.661 9.770 ( 1.321 0.762 -6.565) 6.740 13.529 ( 0.965 0.557 1.356) 1.755 13.627 ( -4.199 -2.424 -0.516) 4.876 13.744 ( -0.113 -0.065 6.528) 6.529 13.751 ( 0.603 0.348 4.704) 4.756 13.983 ( 0.626 0.361 2.272) 2.385 14.018 ( -3.242 -1.872 1.431) 4.008 15.640 ( -0.594 -0.343 14.539) 14.556 16.004 ( 2.818 1.627 15.363) 15.704 16.118 ( 10.280 5.935 24.589) 27.305 16.502 ( -7.911 -4.567 -3.240) 9.693 17.557 ( -0.312 -0.180 -0.229) 0.427 17.709 ( 0.123 0.071 -0.714) 0.728 17.726 ( 0.232 0.134 -0.576) 0.635 18.053 ( 18.787 10.847 -10.970) 24.310 18.086 ( 21.163 12.219 -7.199) 25.475 19.028 ( -11.619 -6.708 -13.578) 19.088 19.192 ( -15.292 -8.829 -12.358) 21.553 19.719 ( -9.705 -5.603 -23.788) 26.295 ======================= Grid point 51 (14/57) ======================= q-point: ( 0.17 0.17 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 10.147 11.775 15.726) 22.111 1.019 ( 13.402 18.019 10.477) 24.780 1.391 ( 8.976 12.241 14.576) 21.045 1.554 ( -4.939 0.848 6.951) 8.569 1.808 ( 17.477 26.760 11.250) 33.883 2.103 ( -8.501 -9.284 -2.280) 12.793 2.139 ( 0.866 -9.680 -3.109) 10.203 2.376 ( -16.931 -5.527 5.790) 18.727 2.543 ( -11.361 -1.018 2.184) 11.614 2.694 ( 0.886 -15.208 7.464) 16.965 3.080 ( 4.402 2.380 -1.930) 5.363 3.192 ( 12.313 0.646 -7.740) 14.558 3.282 ( -0.069 1.869 -0.559) 1.952 3.322 ( 4.544 9.018 -4.012) 10.866 3.338 ( 3.280 3.109 -4.706) 6.524 3.499 ( 5.364 3.176 2.802) 6.835 3.532 ( 6.181 0.163 1.594) 6.385 3.669 ( -3.236 -3.761 4.459) 6.671 3.798 ( -5.740 8.680 9.506) 14.095 3.933 ( -4.965 11.252 5.385) 13.425 4.264 ( -5.479 -9.309 7.156) 12.957 4.448 ( -10.911 1.272 -1.462) 11.082 4.667 ( 6.932 -11.967 2.664) 14.084 4.702 ( 4.886 -0.420 -5.872) 7.650 4.946 ( 3.259 4.052 3.659) 6.358 5.047 ( 4.591 -3.102 -4.057) 6.867 5.153 ( 4.548 6.632 2.517) 8.427 5.337 ( -2.133 2.035 -3.659) 4.699 5.465 ( -1.019 2.471 -1.573) 3.101 5.499 ( -1.690 -1.955 -4.013) 4.773 5.601 ( -1.188 -3.816 -1.957) 4.450 5.672 ( -3.831 -0.645 -0.053) 3.886 5.908 ( -1.593 -2.813 -4.659) 5.670 6.084 ( -5.704 -13.798 -1.713) 15.028 6.098 ( -3.692 -6.942 4.281) 8.952 6.261 ( -5.080 0.893 -6.354) 8.184 6.373 ( -4.713 -11.057 -2.260) 12.230 6.602 ( -4.940 5.946 -0.701) 7.762 6.782 ( 0.344 -5.288 -13.328) 14.343 6.882 ( -9.449 5.248 -6.565) 12.646 6.924 ( 9.619 -5.448 -5.675) 12.426 7.259 ( -1.124 -2.796 -3.493) 4.613 7.412 ( 1.098 1.442 0.995) 2.067 7.469 ( 1.607 -3.124 6.078) 7.020 7.507 ( 6.863 8.499 -0.879) 10.959 7.728 ( -2.702 -3.030 7.079) 8.161 7.833 ( -0.027 -0.024 0.488) 0.489 8.039 ( 5.329 1.090 -0.829) 5.502 8.373 ( -1.884 1.222 1.269) 2.580 8.417 ( 0.885 1.748 1.592) 2.525 8.452 ( 2.577 0.748 -0.072) 2.684 8.494 ( -0.013 1.556 0.121) 1.561 8.529 ( 2.127 0.370 2.696) 3.454 8.608 ( 0.197 3.977 2.982) 4.974 8.735 ( -3.899 2.870 -0.053) 4.842 8.826 ( 0.209 4.434 0.559) 4.474 8.947 ( 3.747 4.461 3.119) 6.609 9.043 ( 3.652 -2.069 1.320) 4.400 9.373 ( -0.563 -1.009 0.586) 1.295 9.431 ( -3.121 -4.881 0.570) 5.822 9.526 ( 0.850 2.928 -6.156) 6.870 9.597 ( 0.299 1.796 -0.776) 1.980 9.751 ( -0.132 -1.908 -6.332) 6.614 13.548 ( 2.115 -1.287 3.106) 3.973 13.661 ( -0.629 2.772 0.186) 2.849 13.703 ( -1.902 -0.412 3.862) 4.325 13.812 ( 3.843 0.324 3.453) 5.177 14.016 ( 1.981 2.282 0.865) 3.143 14.066 ( 2.028 4.603 2.314) 5.537 15.659 ( 0.789 1.965 15.887) 16.027 15.962 ( -0.090 -5.013 19.775) 20.400 15.992 ( -4.465 -2.689 22.321) 22.922 16.645 ( 4.796 10.781 -3.839) 12.409 17.563 ( 0.246 0.165 -0.345) 0.455 17.644 ( -12.857 -12.464 -7.922) 19.580 17.706 ( -0.415 -0.777 -0.933) 1.283 17.747 ( -2.311 -4.533 -1.631) 5.343 17.758 ( -8.395 -20.853 -5.074) 23.045 19.253 ( 7.364 8.388 -17.263) 20.557 19.416 ( 6.355 13.811 -14.871) 21.267 19.815 ( 1.648 2.244 -21.451) 21.631 ======================= Grid point 52 (15/57) ======================= q-point: ( 0.33 0.17 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 8.007 -0.143 11.098) 13.686 1.392 ( 4.590 10.182 12.306) 16.619 1.471 ( 3.709 12.533 3.194) 13.455 1.714 ( 9.711 9.090 8.295) 15.676 1.813 ( -16.719 -0.843 -0.636) 16.752 1.998 ( -9.407 -11.180 9.626) 17.497 2.052 ( 0.442 -5.313 5.209) 7.453 2.330 ( -2.487 -7.551 2.694) 8.394 2.495 ( 13.744 12.592 0.880) 18.661 2.631 ( 8.941 1.885 5.442) 10.635 3.081 ( -8.119 -2.972 -2.266) 8.938 3.178 ( -3.045 -2.803 -3.522) 5.434 3.263 ( -2.921 -2.846 -2.680) 4.880 3.373 ( -4.011 1.487 -2.929) 5.184 3.539 ( 6.711 -3.867 0.384) 7.755 3.584 ( -3.779 2.697 5.713) 7.362 3.605 ( 3.276 0.915 6.980) 7.764 3.718 ( 9.149 4.401 -0.790) 10.183 3.826 ( 0.973 9.139 -3.076) 9.691 3.905 ( -2.719 6.901 2.448) 7.811 4.110 ( -5.608 -4.396 7.516) 10.356 4.383 ( 0.269 7.001 3.599) 7.876 4.570 ( 0.212 -16.503 -3.658) 16.905 4.774 ( 4.490 -7.540 5.020) 10.110 5.005 ( -0.470 5.029 -3.208) 5.984 5.135 ( 3.230 -0.692 0.039) 3.303 5.311 ( 5.659 4.565 -5.517) 9.127 5.383 ( -3.793 -1.246 -0.688) 4.052 5.401 ( -5.850 0.739 -4.624) 7.494 5.459 ( 3.926 3.597 -0.705) 5.371 5.511 ( -0.820 -0.517 -0.827) 1.274 5.612 ( -1.374 -1.065 -3.282) 3.714 5.775 ( -9.794 -2.627 -1.429) 10.241 5.935 ( 1.354 -5.518 0.197) 5.685 6.013 ( -0.225 -1.931 2.182) 2.923 6.132 ( -1.467 -6.445 -1.513) 6.780 6.369 ( 2.887 -0.324 -4.969) 5.756 6.566 ( -4.237 5.635 -10.733) 12.842 6.730 ( -1.099 0.250 -9.147) 9.216 6.796 ( -4.782 2.019 -5.765) 7.758 7.053 ( 7.951 -2.487 -2.550) 8.712 7.162 ( -1.838 -8.677 -2.654) 9.258 7.403 ( -1.747 1.527 2.687) 3.550 7.517 ( 4.186 -1.073 5.432) 6.941 7.583 ( -2.521 -2.097 5.606) 6.495 7.682 ( -5.381 10.133 1.822) 11.617 7.868 ( 3.176 -0.556 1.131) 3.417 8.079 ( 2.688 -5.651 -1.032) 6.342 8.360 ( -0.465 0.634 1.694) 1.867 8.448 ( -0.641 2.630 -0.359) 2.730 8.480 ( 0.232 0.963 0.342) 1.048 8.548 ( 2.527 0.563 -0.070) 2.590 8.569 ( 1.126 0.637 2.545) 2.855 8.611 ( -0.988 0.298 -1.720) 2.006 8.753 ( 1.271 3.518 2.838) 4.696 8.869 ( 1.297 2.771 1.495) 3.405 9.017 ( -0.282 -5.431 3.439) 6.434 9.065 ( 2.578 2.614 1.739) 4.062 9.330 ( -3.587 -1.191 0.746) 3.852 9.357 ( -0.105 -0.991 0.404) 1.076 9.571 ( 1.171 2.562 -4.341) 5.175 9.604 ( -1.278 1.411 -2.866) 3.440 9.731 ( 0.392 -2.474 -5.770) 6.290 13.550 ( -0.570 -0.629 5.549) 5.614 13.673 ( 0.767 -0.485 2.447) 2.610 13.682 ( 0.606 -0.944 1.605) 1.958 13.862 ( 0.374 1.562 -0.082) 1.608 14.050 ( -2.854 6.343 0.732) 6.994 14.171 ( 3.977 0.762 0.806) 4.128 15.708 ( 1.243 3.647 19.086) 19.471 15.876 ( -3.163 -2.891 23.435) 23.823 15.947 ( 0.672 -2.458 16.494) 16.690 16.860 ( 7.967 6.541 -4.867) 11.400 17.335 ( -5.199 -7.152 -6.538) 10.997 17.403 ( -8.327 -14.378 -4.640) 17.251 17.573 ( 0.066 0.179 -0.173) 0.257 17.707 ( -0.101 0.259 -0.629) 0.688 17.724 ( -0.221 -0.578 -0.267) 0.674 19.391 ( 2.205 2.506 -19.957) 20.235 19.628 ( 2.899 8.716 -16.722) 19.079 19.826 ( -0.376 -0.918 -17.965) 17.992 ======================= Grid point 53 (16/57) ======================= q-point: (-0.50 0.17 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( -7.854 -2.278 10.179) 13.057 1.386 ( -17.004 -0.283 7.542) 18.604 1.532 ( -5.501 0.229 6.748) 8.709 1.654 ( -11.222 3.557 7.698) 14.065 1.839 ( 12.350 5.055 3.175) 13.717 1.954 ( 6.509 3.738 6.852) 10.163 2.143 ( 4.279 -4.896 6.420) 9.138 2.311 ( 11.918 1.561 4.551) 12.853 2.561 ( 4.192 -7.540 2.992) 9.132 2.618 ( -22.281 -11.018 3.530) 25.105 3.110 ( 8.818 7.007 -2.719) 11.587 3.164 ( 4.638 4.117 -2.135) 6.558 3.191 ( -3.964 2.727 -4.887) 6.858 3.345 ( -1.790 4.013 -2.251) 4.937 3.489 ( -6.766 0.911 0.082) 6.828 3.570 ( -2.712 -0.969 -0.019) 2.880 3.621 ( -3.392 0.567 1.184) 3.638 3.647 ( -9.282 -0.439 1.572) 9.424 3.853 ( 2.622 -3.384 9.785) 10.680 4.058 ( 10.954 -3.351 5.952) 12.909 4.236 ( -3.827 1.936 5.977) 7.357 4.340 ( 5.468 4.679 -1.555) 7.363 4.495 ( 3.275 -6.988 -3.686) 8.553 4.719 ( 0.016 -4.901 3.193) 5.850 5.028 ( -2.418 4.871 -4.059) 6.787 5.078 ( -6.281 -2.282 0.075) 6.683 5.253 ( -8.556 2.684 -5.323) 10.429 5.395 ( -2.613 2.961 -2.983) 4.949 5.434 ( 8.759 -0.494 -2.123) 9.026 5.486 ( 2.569 -3.529 -0.255) 4.373 5.552 ( -0.774 -1.374 -1.968) 2.522 5.631 ( -0.678 -0.987 -1.023) 1.575 5.764 ( 11.314 9.068 -1.084) 14.540 5.923 ( 0.351 -3.678 -1.524) 3.996 5.995 ( 2.526 0.184 1.788) 3.100 6.172 ( 10.121 -4.507 0.491) 11.090 6.350 ( -3.555 -0.877 -5.717) 6.789 6.640 ( 4.928 5.148 -13.612) 15.365 6.718 ( -1.122 -5.309 -8.038) 9.698 6.782 ( -1.183 11.610 -2.505) 11.936 7.011 ( -2.478 -8.126 -3.256) 9.098 7.181 ( 7.219 -3.116 -4.031) 8.836 7.408 ( -0.961 4.001 3.694) 5.530 7.468 ( -2.386 -3.663 5.814) 7.274 7.596 ( -0.559 2.824 3.808) 4.774 7.686 ( -3.419 6.852 2.774) 8.145 7.873 ( -1.103 -2.720 1.511) 3.301 8.057 ( 1.136 -3.918 -1.928) 4.512 8.366 ( 0.639 0.090 2.092) 2.190 8.449 ( -1.688 2.322 -0.464) 2.907 8.483 ( -1.360 -0.743 0.181) 1.560 8.528 ( -2.176 0.514 0.437) 2.279 8.553 ( -1.745 -0.755 -0.093) 1.904 8.644 ( 1.053 -0.288 1.514) 1.866 8.777 ( -0.314 -1.193 2.722) 2.988 8.921 ( -3.126 -4.870 1.893) 6.089 8.952 ( 3.788 3.342 2.554) 5.660 9.062 ( -4.634 -0.414 1.460) 4.876 9.330 ( 2.891 2.114 0.701) 3.650 9.359 ( 1.134 -0.279 0.516) 1.277 9.574 ( -2.135 0.109 -4.514) 4.995 9.617 ( -0.045 1.421 -1.481) 2.053 9.720 ( 1.154 -1.248 -6.816) 7.024 13.536 ( -0.740 0.887 5.034) 5.165 13.680 ( 0.982 -1.196 1.817) 2.387 13.693 ( 1.712 -1.777 2.816) 3.744 13.850 ( -3.347 1.461 -0.373) 3.671 14.048 ( -4.387 5.789 1.310) 7.381 14.166 ( -2.872 -2.861 0.251) 4.062 15.714 ( -3.417 0.317 18.764) 19.075 15.868 ( 3.373 1.587 21.571) 21.890 15.953 ( 2.633 -1.986 18.545) 18.836 16.878 ( -8.776 -4.720 -4.177) 10.805 17.353 ( 13.535 -0.596 -6.125) 14.868 17.383 ( 12.739 1.732 -5.192) 13.865 17.574 ( -0.082 -0.012 -0.157) 0.178 17.708 ( -0.087 0.181 -0.541) 0.578 17.721 ( 0.246 0.083 -0.436) 0.507 19.383 ( -4.286 -0.161 -20.286) 20.734 19.633 ( -8.369 1.528 -16.458) 18.526 19.824 ( 0.783 -0.021 -18.075) 18.091 ======================= Grid point 58 (17/57) ======================= q-point: ( 0.33 0.33 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -0.000 -0.000 10.942) 10.942 1.614 ( -4.641 -9.283 5.125) 11.574 1.614 ( 4.641 9.283 5.125) 11.574 1.748 ( -0.000 0.000 7.059) 7.059 1.851 ( -1.622 -3.244 4.718) 5.950 1.851 ( 1.622 3.244 4.718) 5.950 2.096 ( -4.497 -8.993 9.008) 13.500 2.096 ( 4.497 8.993 9.008) 13.500 2.446 ( -0.000 -0.000 0.273) 0.273 2.927 ( 0.000 0.000 -10.075) 10.075 3.098 ( -4.072 -8.144 3.047) 9.601 3.098 ( 4.072 8.144 3.047) 9.601 3.147 ( -0.000 -0.000 -1.743) 1.743 3.421 ( -2.092 -4.184 -1.542) 4.925 3.421 ( 2.092 4.184 -1.542) 4.925 3.605 ( -0.000 -0.000 3.094) 3.094 3.749 ( -1.466 -2.933 7.211) 7.921 3.749 ( 1.466 2.933 7.211) 7.921 3.809 ( 0.000 -0.000 7.413) 7.413 4.091 ( -5.947 -11.894 -8.867) 15.984 4.091 ( 5.947 11.894 -8.867) 15.984 4.275 ( -0.000 -0.000 -0.943) 0.943 4.581 ( -4.692 -9.384 8.546) 13.532 4.581 ( 4.692 9.384 8.546) 13.532 5.105 ( -1.306 -2.613 -1.389) 3.235 5.105 ( 1.306 2.613 -1.389) 3.235 5.287 ( 0.000 -0.000 -2.520) 2.520 5.388 ( -1.095 -2.190 -4.338) 4.981 5.388 ( 1.095 2.190 -4.338) 4.981 5.495 ( -0.000 -0.000 -3.630) 3.630 5.616 ( -0.000 0.000 -3.943) 3.943 5.661 ( -3.750 -7.499 -0.844) 8.427 5.661 ( 3.750 7.499 -0.844) 8.427 5.843 ( 0.000 -0.000 0.881) 0.881 6.030 ( -1.673 -3.346 1.363) 3.981 6.030 ( 1.673 3.346 1.363) 3.981 6.382 ( -0.000 -0.000 -2.935) 2.935 6.661 ( -1.594 -3.187 -15.560) 15.962 6.661 ( 1.594 3.187 -15.560) 15.962 6.897 ( -0.000 -0.000 -0.153) 0.153 7.020 ( -1.632 -3.265 -2.396) 4.366 7.020 ( 1.632 3.265 -2.396) 4.366 7.481 ( 0.000 -0.000 4.735) 4.735 7.489 ( -1.766 -3.532 6.848) 7.906 7.489 ( 1.766 3.532 6.848) 7.906 7.854 ( -0.000 -0.000 1.860) 1.860 7.926 ( -4.215 -8.429 -0.832) 9.461 7.926 ( 4.215 8.429 -0.832) 9.461 8.363 ( -0.000 -0.000 2.146) 2.146 8.491 ( -0.342 -0.683 -0.462) 0.893 8.491 ( 0.342 0.683 -0.462) 0.893 8.562 ( -0.634 -1.269 1.097) 1.793 8.562 ( 0.634 1.269 1.097) 1.793 8.601 ( 0.000 -0.000 -3.512) 3.512 8.808 ( 0.000 -0.000 4.438) 4.438 8.917 ( -0.875 -1.750 2.353) 3.060 8.917 ( 0.875 1.750 2.353) 3.060 9.092 ( -0.000 -0.000 2.445) 2.445 9.336 ( -0.524 -1.048 0.482) 1.266 9.336 ( 0.524 1.048 0.482) 1.266 9.615 ( -0.547 -1.095 -2.282) 2.590 9.615 ( 0.547 1.095 -2.282) 2.590 9.692 ( -0.000 -0.000 -8.313) 8.313 13.546 ( -0.000 -0.000 6.772) 6.772 13.666 ( -0.030 -0.061 2.511) 2.512 13.666 ( 0.030 0.061 2.511) 2.512 13.893 ( -0.000 -0.000 -2.609) 2.609 14.152 ( -1.304 -2.607 -0.223) 2.924 14.152 ( 1.304 2.607 -0.223) 2.924 15.798 ( -2.107 -4.215 22.524) 23.012 15.798 ( 2.107 4.215 22.524) 23.012 15.915 ( -0.000 -0.000 14.985) 14.985 16.935 ( -0.000 -0.000 -3.828) 3.828 17.243 ( -0.671 -1.343 -5.129) 5.345 17.243 ( 0.671 1.343 -5.129) 5.345 17.575 ( -0.000 -0.000 -0.207) 0.207 17.714 ( -0.187 -0.374 -0.416) 0.590 17.714 ( 0.187 0.374 -0.416) 0.590 19.416 ( 0.000 -0.000 -20.951) 20.951 19.771 ( -2.203 -4.407 -17.253) 17.942 19.771 ( 2.203 4.407 -17.253) 17.942 ======================= Grid point 86 (18/57) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 0.000 -0.000 21.730) 21.730 0.864 ( 0.000 0.000 21.730) 21.730 1.491 ( 0.000 -0.000 27.209) 27.209 1.591 ( 0.000 0.000 27.905) 27.905 2.181 ( 0.000 -0.000 -13.716) 13.716 2.192 ( 0.000 0.000 27.443) 27.443 2.222 ( 0.000 -0.000 -10.331) 10.331 2.222 ( 0.000 0.000 -10.331) 10.331 2.834 ( 0.000 -0.000 -0.561) 0.561 2.834 ( 0.000 0.000 -0.561) 0.561 3.083 ( 0.000 -0.000 -6.043) 6.043 3.083 ( 0.000 0.000 -6.043) 6.043 3.100 ( 0.000 0.000 16.566) 16.566 3.314 ( 0.000 -0.000 3.101) 3.101 3.314 ( 0.000 0.000 3.101) 3.101 3.476 ( 0.000 0.000 5.069) 5.069 3.476 ( 0.000 -0.000 5.069) 5.069 3.697 ( 0.000 0.000 15.798) 15.798 3.845 ( 0.000 0.000 -2.019) 2.019 3.845 ( 0.000 0.000 -2.019) 2.019 4.185 ( 0.000 -0.000 -7.727) 7.727 4.587 ( 0.000 0.000 -3.471) 3.471 4.587 ( 0.000 0.000 -3.471) 3.471 4.946 ( 0.000 0.000 -0.593) 0.593 4.946 ( -0.000 0.000 -0.593) 0.593 5.096 ( 0.000 0.000 8.857) 8.857 5.209 ( 0.000 -0.000 -13.126) 13.126 5.209 ( 0.000 0.000 -13.126) 13.126 5.424 ( 0.000 0.000 2.000) 2.000 5.585 ( 0.000 -0.000 2.662) 2.662 5.615 ( 0.000 0.000 -2.590) 2.590 5.615 ( -0.000 -0.000 -2.590) 2.590 5.883 ( 0.000 -0.000 -6.095) 6.095 5.883 ( -0.000 0.000 -6.095) 6.095 6.428 ( 0.000 -0.000 0.012) 0.012 6.428 ( 0.000 0.000 0.012) 0.012 6.500 ( 0.000 -0.000 -19.350) 19.350 6.632 ( 0.000 0.000 -5.208) 5.208 6.712 ( 0.000 0.000 -4.836) 4.836 6.945 ( 0.000 -0.000 0.520) 0.520 6.945 ( 0.000 0.000 0.520) 0.520 6.979 ( 0.000 0.000 -1.528) 1.528 6.979 ( 0.000 0.000 -1.528) 1.528 7.278 ( 0.000 0.000 -4.821) 4.821 7.576 ( 0.000 -0.000 0.055) 0.055 7.819 ( 0.000 0.000 -1.008) 1.008 7.860 ( 0.000 0.000 -1.924) 1.924 8.179 ( 0.000 -0.000 4.033) 4.033 8.387 ( 0.000 -0.000 3.204) 3.204 8.387 ( 0.000 0.000 3.204) 3.204 8.508 ( 0.000 -0.000 -0.761) 0.761 8.533 ( 0.000 0.000 3.054) 3.054 8.533 ( 0.000 0.000 3.054) 3.054 8.615 ( 0.000 0.000 5.464) 5.464 8.711 ( 0.000 -0.000 3.234) 3.234 8.711 ( 0.000 0.000 3.234) 3.234 8.947 ( 0.000 -0.000 4.858) 4.858 8.947 ( -0.000 0.000 4.858) 4.858 9.421 ( 0.000 -0.000 1.217) 1.217 9.421 ( 0.000 0.000 1.217) 1.217 9.562 ( 0.000 -0.000 0.351) 0.351 9.562 ( 0.000 0.000 0.351) 0.351 9.615 ( 0.000 0.000 -10.452) 10.452 13.594 ( 0.000 -0.000 3.350) 3.350 13.594 ( 0.000 0.000 3.350) 3.350 13.885 ( 0.000 -0.000 7.737) 7.737 13.885 ( 0.000 0.000 7.737) 7.737 14.043 ( 0.000 -0.000 3.474) 3.474 14.043 ( -0.000 0.000 3.474) 3.474 16.013 ( 0.000 -0.000 22.949) 22.949 16.317 ( 0.000 0.000 -5.012) 5.012 16.317 ( 0.000 -0.000 -5.012) 5.012 16.456 ( 0.000 -0.000 25.220) 25.220 17.548 ( 0.000 0.000 -0.182) 0.182 17.693 ( 0.000 0.000 -0.969) 0.969 17.717 ( 0.000 -0.000 -0.662) 0.662 18.042 ( 0.000 -0.000 -21.317) 21.317 18.042 ( 0.000 0.000 -21.317) 21.317 18.621 ( 0.000 -0.000 -17.941) 17.941 18.621 ( -0.000 0.000 -17.941) 17.941 19.349 ( 0.000 -0.000 -4.573) 4.573 ======================= Grid point 87 (19/57) ======================= q-point: ( 0.17 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 11.391 6.576 18.896) 23.023 1.080 ( 16.331 9.429 15.214) 24.230 1.597 ( 8.484 4.898 20.002) 22.272 1.659 ( 5.847 3.376 25.211) 26.100 2.035 ( -6.369 -3.677 15.086) 16.783 2.059 ( -8.657 -4.998 -8.885) 13.374 2.185 ( -0.470 -0.271 -7.426) 7.446 2.419 ( 5.506 3.179 7.238) 9.634 2.767 ( -8.591 -4.960 4.420) 10.861 2.927 ( 8.262 4.770 -3.827) 10.279 3.005 ( -4.634 -2.675 -2.394) 5.862 3.072 ( 3.950 2.280 -0.834) 4.636 3.190 ( 3.948 2.279 5.090) 6.833 3.255 ( -5.158 -2.978 1.121) 6.061 3.265 ( 1.100 0.635 2.674) 2.960 3.539 ( 5.361 3.095 3.417) 7.071 3.591 ( 7.715 4.454 7.318) 11.529 3.794 ( -1.402 -0.810 -0.590) 1.723 3.801 ( 3.265 1.885 9.347) 10.078 3.832 ( -3.066 -1.770 0.036) 3.540 4.272 ( 3.561 2.056 -6.377) 7.588 4.535 ( 2.468 1.425 -2.025) 3.496 4.581 ( -4.352 -2.513 -1.446) 5.229 4.870 ( -4.148 -2.395 -1.804) 5.119 4.913 ( -2.804 -1.619 -3.056) 4.452 5.131 ( -5.627 -3.249 -6.972) 9.530 5.139 ( -2.312 -1.335 -11.678) 11.979 5.186 ( 4.573 2.640 7.631) 9.279 5.418 ( -0.827 -0.477 0.734) 1.204 5.510 ( -1.221 -0.705 0.914) 1.680 5.589 ( -1.443 -0.833 -1.623) 2.326 5.657 ( -0.394 -0.228 -1.280) 1.359 5.847 ( -1.229 -0.710 -5.662) 5.837 5.963 ( 4.393 2.536 -7.324) 8.909 6.304 ( -7.468 -4.312 -0.401) 8.632 6.390 ( -17.149 -9.901 -1.839) 19.887 6.442 ( -2.381 -1.375 -2.402) 3.651 6.489 ( -2.049 -1.183 -17.227) 17.389 6.629 ( -12.523 -7.230 -3.244) 14.819 6.663 ( -2.363 -1.364 -4.179) 4.991 6.937 ( 5.397 3.116 -1.655) 6.448 7.200 ( 5.711 3.297 -2.957) 7.227 7.257 ( 9.813 5.666 -0.849) 11.363 7.341 ( 5.115 2.953 -3.542) 6.887 7.597 ( 1.295 0.747 1.709) 2.271 7.837 ( -1.896 -1.095 -0.609) 2.273 7.840 ( 1.924 1.111 -0.332) 2.246 8.095 ( -1.653 -0.954 4.510) 4.897 8.359 ( -0.626 -0.361 2.892) 2.980 8.436 ( 1.574 0.909 0.716) 1.954 8.503 ( 0.089 0.052 1.497) 1.501 8.517 ( -0.892 -0.515 2.793) 2.977 8.582 ( 1.980 1.143 2.586) 3.452 8.600 ( -0.591 -0.341 4.668) 4.718 8.700 ( 0.731 0.422 3.054) 3.168 8.789 ( 3.089 1.783 3.169) 4.771 8.973 ( 2.366 1.366 4.735) 5.467 9.040 ( 6.628 3.827 1.821) 7.867 9.408 ( -1.058 -0.611 1.153) 1.680 9.426 ( 0.089 0.051 -0.213) 0.237 9.519 ( -3.535 -2.041 0.440) 4.105 9.537 ( -1.905 -1.100 -4.572) 5.074 9.634 ( 1.483 0.856 -5.946) 6.188 13.609 ( 0.810 0.468 2.416) 2.591 13.634 ( 3.497 2.019 4.265) 5.873 13.865 ( -1.808 -1.044 9.172) 9.407 13.898 ( 0.694 0.401 4.571) 4.641 14.031 ( -0.530 -0.306 3.416) 3.470 14.081 ( 3.307 1.909 4.444) 5.859 16.027 ( 1.467 0.847 22.970) 23.032 16.329 ( 0.942 0.544 5.831) 5.932 16.386 ( 6.217 3.589 -5.768) 9.209 16.465 ( -0.637 -0.368 22.358) 22.370 17.552 ( 0.267 0.154 -0.367) 0.480 17.659 ( -10.153 -5.862 -7.743) 14.049 17.691 ( -0.397 -0.229 -1.046) 1.142 17.784 ( -8.175 -4.720 -7.682) 12.171 17.877 ( -14.277 -8.243 -16.451) 23.290 18.770 ( 11.866 6.851 -22.725) 26.536 18.772 ( 6.643 3.835 -20.833) 22.200 19.369 ( 1.481 0.855 -12.743) 12.857 ======================= Grid point 88 (20/57) ======================= q-point: ( 0.33 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 13.481 7.783 12.847) 20.183 1.429 ( 12.628 7.291 14.054) 20.252 1.661 ( -5.126 -2.959 12.464) 13.798 1.808 ( -12.360 -7.136 -4.990) 15.119 1.843 ( 9.104 5.256 18.476) 21.257 2.132 ( 12.697 7.331 3.413) 15.053 2.189 ( 1.139 0.658 4.940) 5.112 2.439 ( -5.150 -2.973 12.095) 13.478 2.597 ( 1.035 0.598 15.273) 15.320 2.850 ( -5.273 -3.045 1.168) 6.200 3.083 ( -1.230 -0.710 -2.490) 2.866 3.128 ( -4.499 -2.597 -1.483) 5.402 3.257 ( -0.274 -0.158 0.116) 0.337 3.264 ( 14.586 8.421 -9.109) 19.148 3.394 ( 3.137 1.811 4.581) 5.840 3.633 ( 0.703 0.406 -0.120) 0.821 3.654 ( -7.904 -4.563 -4.166) 10.032 3.765 ( 5.527 3.191 4.947) 8.075 3.791 ( 5.032 2.905 6.013) 8.362 3.856 ( -0.195 -0.112 8.050) 8.053 4.330 ( 4.613 2.663 0.271) 5.334 4.409 ( -8.860 -5.115 5.617) 11.671 4.683 ( 2.463 1.422 -4.365) 5.210 4.804 ( 1.534 0.886 -1.866) 2.573 4.850 ( -1.973 -1.139 -9.098) 9.379 5.070 ( 0.227 0.131 -8.924) 8.928 5.103 ( 0.615 0.355 -9.981) 10.007 5.323 ( 6.358 3.671 6.460) 9.779 5.379 ( -2.566 -1.481 -0.806) 3.070 5.486 ( -2.260 -1.305 0.715) 2.706 5.531 ( -4.167 -2.406 -1.181) 4.954 5.609 ( -3.495 -2.018 -0.623) 4.084 5.777 ( -5.784 -3.339 -4.716) 8.176 6.043 ( -8.316 -4.801 1.034) 9.658 6.062 ( 3.341 1.929 -7.000) 7.992 6.125 ( -6.049 -3.492 1.100) 7.071 6.300 ( -8.419 -4.861 -10.115) 14.029 6.368 ( -4.091 -2.362 -4.793) 6.730 6.544 ( 1.270 0.733 -11.752) 11.844 6.617 ( -1.542 -0.890 -3.783) 4.181 7.047 ( 2.859 1.651 -2.218) 3.977 7.257 ( 0.425 0.245 -2.434) 2.483 7.394 ( 2.598 1.500 -1.008) 3.165 7.424 ( 1.520 0.878 -0.472) 1.817 7.632 ( 2.386 1.377 5.912) 6.522 7.775 ( -3.476 -2.007 0.605) 4.059 7.898 ( 2.513 1.451 1.574) 3.301 8.112 ( 0.430 0.248 -1.628) 1.702 8.364 ( 1.020 0.589 2.581) 2.837 8.472 ( -0.384 -0.222 3.119) 3.150 8.486 ( -0.416 -0.240 0.427) 0.643 8.528 ( 3.491 2.016 2.285) 4.634 8.606 ( -0.360 -0.208 1.818) 1.865 8.613 ( 1.473 0.850 2.269) 2.835 8.747 ( 3.274 1.890 3.247) 4.983 8.854 ( 2.852 1.647 3.607) 4.884 9.057 ( 4.494 2.594 3.648) 6.343 9.141 ( 0.516 0.298 2.015) 2.101 9.379 ( -1.613 -0.931 0.927) 2.080 9.408 ( -5.242 -3.027 0.759) 6.101 9.422 ( 0.360 0.208 -6.040) 6.054 9.505 ( -0.740 -0.427 -4.814) 4.890 9.662 ( 0.668 0.386 -3.940) 4.015 13.628 ( 0.767 0.443 2.607) 2.753 13.720 ( 2.983 1.722 5.243) 6.273 13.813 ( -2.269 -1.310 9.253) 9.616 13.904 ( 0.114 0.066 1.675) 1.680 14.022 ( -0.172 -0.100 3.935) 3.941 14.182 ( 4.209 2.430 3.410) 5.937 16.083 ( 3.065 1.770 22.871) 23.143 16.368 ( 1.385 0.800 20.050) 20.114 16.406 ( -3.097 -1.788 20.793) 21.098 16.585 ( 10.226 5.904 -7.689) 14.091 17.318 ( -12.425 -7.173 -8.145) 16.498 17.515 ( -15.544 -8.974 -11.617) 21.380 17.561 ( 0.377 0.218 -0.463) 0.635 17.683 ( -0.265 -0.153 -1.358) 1.393 17.728 ( -0.912 -0.527 -0.549) 1.188 18.882 ( 2.771 1.600 -25.471) 25.671 19.027 ( 8.836 5.101 -26.944) 28.811 19.400 ( 0.841 0.486 -20.983) 21.005 ======================= Grid point 89 (21/57) ======================= q-point: (-0.50 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( -6.334 -3.657 11.920) 13.985 1.495 ( -12.524 -7.231 -0.973) 14.495 1.629 ( 8.723 5.037 10.410) 14.485 1.756 ( 10.961 6.328 15.266) 19.830 1.999 ( 2.773 1.601 13.432) 13.808 2.118 ( -8.612 -4.972 9.096) 13.477 2.300 ( 9.826 5.673 11.100) 15.873 2.389 ( -1.227 -0.708 2.530) 2.900 2.772 ( -1.166 -0.673 1.431) 1.964 2.905 ( 17.720 10.231 11.593) 23.517 2.981 ( -8.497 -4.906 -3.635) 10.464 2.986 ( -6.894 -3.980 0.622) 7.984 3.205 ( -5.712 -3.298 4.592) 8.037 3.295 ( -3.259 -1.882 1.366) 4.004 3.363 ( -6.585 -3.802 -9.755) 12.368 3.544 ( -3.949 -2.280 0.110) 4.561 3.678 ( 5.245 3.028 -0.283) 6.063 3.829 ( -2.650 -1.530 7.755) 8.337 3.967 ( 12.247 7.071 -2.174) 14.308 4.040 ( 13.398 7.736 6.384) 16.737 4.241 ( -4.177 -2.411 6.004) 7.701 4.433 ( 1.148 0.663 2.660) 2.972 4.593 ( -6.616 -3.820 -2.346) 7.992 4.757 ( -6.307 -3.641 -12.346) 14.334 4.846 ( -1.861 -1.074 -0.995) 2.368 5.102 ( -0.864 -0.499 -6.861) 6.933 5.159 ( -2.670 -1.541 -8.329) 8.881 5.270 ( 1.723 0.995 -2.238) 2.995 5.386 ( -0.176 -0.101 0.507) 0.546 5.437 ( 1.536 0.887 -3.098) 3.570 5.539 ( -1.268 -0.732 -1.414) 2.035 5.596 ( 9.734 5.620 2.077) 11.430 5.664 ( -2.300 -1.328 -0.398) 2.686 5.967 ( -7.258 -4.190 -2.174) 8.658 5.996 ( 1.920 1.109 -0.033) 2.218 6.167 ( 7.241 4.180 -4.072) 9.300 6.260 ( -5.021 -2.899 -6.320) 8.576 6.272 ( 3.616 2.088 -10.661) 11.450 6.587 ( 1.966 1.135 -10.063) 10.316 6.595 ( -0.261 -0.151 -3.621) 3.633 7.052 ( -2.232 -1.289 -3.073) 4.011 7.245 ( -1.026 -0.592 -1.796) 2.152 7.418 ( -0.020 -0.011 -1.309) 1.309 7.443 ( 0.775 0.447 4.489) 4.578 7.657 ( -3.609 -2.084 6.506) 7.727 7.730 ( 2.726 1.574 0.326) 3.164 7.933 ( 0.149 0.086 2.840) 2.845 8.075 ( -3.048 -1.760 -3.379) 4.880 8.399 ( 1.796 1.037 2.607) 3.331 8.445 ( -0.794 -0.459 2.325) 2.500 8.500 ( 0.921 0.532 1.576) 1.901 8.565 ( -2.794 -1.613 2.169) 3.888 8.573 ( -0.534 -0.308 0.967) 1.147 8.682 ( 3.405 1.966 2.424) 4.619 8.834 ( 3.696 2.134 3.088) 5.268 8.920 ( 1.942 1.121 2.500) 3.358 9.075 ( -4.202 -2.426 2.166) 5.313 9.113 ( -2.572 -1.485 2.095) 3.635 9.315 ( 0.964 0.556 1.625) 1.969 9.370 ( 0.093 0.054 0.630) 0.639 9.448 ( 0.395 0.228 -9.513) 9.524 9.503 ( 1.383 0.799 -2.937) 3.343 9.657 ( -1.199 -0.692 -3.378) 3.651 13.635 ( -0.476 -0.275 4.687) 4.719 13.743 ( -0.945 -0.545 3.315) 3.490 13.780 ( -0.113 -0.065 7.045) 7.047 13.916 ( 0.723 0.418 3.871) 3.960 14.025 ( 0.387 0.223 4.424) 4.446 14.226 ( -0.919 -0.531 2.101) 2.354 16.149 ( 1.900 1.097 22.191) 22.299 16.262 ( -5.566 -3.213 21.336) 22.283 16.473 ( 4.221 2.437 26.830) 27.269 16.781 ( 2.568 1.483 -9.893) 10.328 17.193 ( 2.766 1.597 -7.635) 8.276 17.242 ( -3.817 -2.204 -8.813) 9.854 17.567 ( 0.082 0.047 -0.497) 0.505 17.681 ( 0.121 0.070 -1.605) 1.611 17.710 ( -0.681 -0.393 -0.957) 1.239 18.903 ( -0.943 -0.545 -27.098) 27.119 19.145 ( 0.998 0.576 -28.189) 28.213 19.403 ( -0.486 -0.280 -23.383) 23.390 ======================= Grid point 91 (22/57) ======================= q-point: (-0.33 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( -12.682 -7.322 7.236) 16.334 1.322 ( -6.287 -3.630 15.763) 17.354 1.729 ( -1.160 -0.670 15.737) 15.794 1.838 ( -4.779 -2.759 12.915) 14.044 2.049 ( 3.270 1.888 7.791) 8.658 2.081 ( 3.351 1.935 1.693) 4.224 2.215 ( -10.897 -6.292 14.975) 19.560 2.560 ( 6.073 3.506 -1.508) 7.173 2.745 ( -3.139 -1.813 2.166) 4.223 2.815 ( 1.628 0.940 -5.675) 5.978 2.825 ( -0.276 -0.159 9.339) 9.344 3.049 ( -6.858 -3.960 2.160) 8.208 3.251 ( 4.163 2.404 2.077) 5.237 3.255 ( -2.357 -1.361 -2.107) 3.442 3.312 ( 4.982 2.876 1.050) 5.848 3.448 ( -3.017 -1.742 0.778) 3.569 3.681 ( -7.351 -4.244 7.504) 11.329 3.731 ( 0.535 0.309 1.896) 1.994 4.131 ( -5.039 -2.909 3.728) 6.911 4.262 ( -14.000 -8.083 8.924) 18.466 4.309 ( 9.768 5.640 -9.807) 14.947 4.342 ( 8.087 4.669 3.298) 9.904 4.481 ( 0.553 0.319 -4.383) 4.430 4.684 ( 4.789 2.765 -10.407) 11.785 4.744 ( -3.835 -2.214 -1.105) 4.564 5.027 ( -3.140 -1.813 -1.123) 3.796 5.161 ( 3.513 2.029 -5.119) 6.532 5.291 ( -1.849 -1.068 1.933) 2.880 5.448 ( -1.052 -0.607 -2.956) 3.195 5.484 ( 6.216 3.589 -3.560) 8.012 5.541 ( -5.275 -3.045 0.571) 6.117 5.640 ( 6.293 3.634 -3.383) 8.016 5.835 ( -3.359 -1.940 -4.094) 5.640 5.936 ( 14.155 8.172 -0.395) 16.350 6.087 ( 4.503 2.600 -3.080) 6.044 6.163 ( -0.335 -0.193 -3.242) 3.265 6.369 ( 4.022 2.322 -13.366) 14.150 6.401 ( 12.246 7.070 -5.266) 15.089 6.604 ( 0.915 0.528 -3.751) 3.896 6.616 ( 0.133 0.077 -7.316) 7.318 6.965 ( -4.629 -2.673 -3.704) 6.503 7.220 ( -1.212 -0.700 -2.179) 2.590 7.389 ( -2.963 -1.711 -1.648) 3.798 7.441 ( -2.241 -1.294 3.402) 4.274 7.595 ( 0.204 0.118 6.892) 6.896 7.800 ( 2.475 1.429 0.639) 2.929 7.902 ( -2.548 -1.471 1.819) 3.459 7.998 ( -2.843 -1.641 -1.699) 3.696 8.438 ( -0.047 -0.027 2.710) 2.710 8.440 ( 1.572 0.907 2.492) 3.083 8.496 ( -2.705 -1.562 3.248) 4.507 8.499 ( -1.827 -1.055 0.326) 2.134 8.560 ( 0.766 0.442 2.142) 2.318 8.713 ( -0.891 -0.515 3.324) 3.480 8.866 ( -5.241 -3.026 -0.473) 6.070 8.885 ( -0.686 -0.396 3.407) 3.498 8.987 ( -4.836 -2.792 2.609) 6.163 9.044 ( 0.056 0.033 3.664) 3.664 9.375 ( 1.496 0.863 0.650) 1.845 9.424 ( 4.915 2.838 1.131) 5.787 9.435 ( -0.617 -0.356 -6.010) 6.052 9.560 ( 2.616 1.510 -5.287) 6.089 9.612 ( -2.398 -1.384 -3.191) 4.225 13.612 ( -1.137 -0.657 5.913) 6.057 13.698 ( -2.515 -1.452 0.949) 3.055 13.807 ( 2.058 1.188 5.297) 5.805 13.920 ( -0.449 -0.259 8.185) 8.202 14.037 ( 0.551 0.318 4.524) 4.568 14.156 ( -4.228 -2.441 2.585) 5.525 16.098 ( -4.372 -2.524 24.652) 25.163 16.235 ( 1.961 1.132 13.828) 14.012 16.530 ( 0.315 0.182 26.515) 26.517 16.633 ( -10.665 -6.157 -7.407) 14.371 17.413 ( 13.978 8.070 -12.462) 20.391 17.432 ( 15.495 8.946 -9.956) 20.476 17.568 ( 0.559 0.323 -0.910) 1.116 17.687 ( 0.285 0.164 -1.378) 1.416 17.701 ( 0.021 0.012 -1.486) 1.486 18.837 ( -4.752 -2.744 -23.847) 24.470 19.071 ( -7.081 -4.088 -26.358) 27.597 19.385 ( -0.945 -0.546 -21.716) 21.743 ======================= Grid point 92 (23/57) ======================= q-point: (-0.17 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -8.140 -4.700 16.063) 18.611 1.113 ( -12.678 -7.320 18.586) 23.659 1.621 ( -11.426 -6.597 18.888) 23.039 1.646 ( -4.127 -2.383 24.972) 25.423 2.013 ( 3.765 2.174 8.169) 9.254 2.133 ( 3.238 1.870 -4.268) 5.674 2.247 ( 2.297 1.326 11.866) 12.158 2.397 ( -9.765 -5.638 -13.078) 17.268 2.865 ( 0.424 0.245 -3.186) 3.224 2.883 ( -3.659 -2.113 2.963) 5.161 2.929 ( 4.792 2.766 5.593) 7.867 2.947 ( 10.470 6.045 -0.383) 12.096 3.243 ( 1.551 0.895 3.478) 3.912 3.255 ( -4.119 -2.378 0.764) 4.817 3.327 ( -1.106 -0.639 3.718) 3.931 3.431 ( 1.760 1.016 3.848) 4.351 3.554 ( -4.640 -2.679 5.379) 7.592 3.757 ( 2.438 1.408 0.167) 2.820 3.907 ( -14.453 -8.344 11.495) 20.265 3.970 ( -7.002 -4.042 -2.472) 8.454 4.264 ( -5.317 -3.070 -8.156) 10.209 4.477 ( 5.280 3.049 0.533) 6.120 4.628 ( 0.659 0.380 -6.977) 7.018 4.784 ( 9.457 5.460 1.760) 11.061 4.924 ( 6.103 3.524 -7.759) 10.482 5.030 ( 7.827 4.519 -1.911) 9.238 5.204 ( -5.561 -3.210 7.915) 10.192 5.226 ( 1.012 0.584 -10.657) 10.721 5.443 ( -2.353 -1.359 0.822) 2.839 5.462 ( 3.313 1.913 1.281) 4.034 5.593 ( 2.806 1.620 -3.113) 4.494 5.679 ( -1.758 -1.015 -2.231) 3.016 5.836 ( 1.947 1.124 -5.384) 5.835 5.968 ( -4.509 -2.603 -7.298) 8.965 6.271 ( 8.634 4.985 -0.234) 9.972 6.426 ( 17.041 9.839 -0.297) 19.680 6.440 ( 1.922 1.110 -14.835) 15.000 6.565 ( -3.612 -2.085 -9.089) 10.000 6.635 ( 2.065 1.192 -4.505) 5.097 6.704 ( 11.876 6.857 -1.053) 13.754 6.865 ( -3.243 -1.872 -3.466) 5.103 7.170 ( -4.033 -2.328 -2.404) 5.241 7.247 ( -9.745 -5.626 -1.533) 11.356 7.349 ( -5.089 -2.938 -1.337) 6.026 7.601 ( -1.386 -0.800 1.411) 2.134 7.841 ( -2.038 -1.176 -0.226) 2.364 7.843 ( 1.320 0.762 -0.492) 1.602 8.026 ( 6.812 3.933 5.770) 9.755 8.411 ( -2.166 -1.251 2.296) 3.395 8.430 ( -1.945 -1.123 2.988) 3.737 8.481 ( 1.008 0.582 -0.366) 1.220 8.489 ( 1.663 0.960 3.451) 3.949 8.589 ( 0.970 0.560 4.332) 4.474 8.648 ( -4.284 -2.474 3.138) 5.858 8.753 ( -4.125 -2.382 0.436) 4.783 8.788 ( -4.855 -2.803 3.203) 6.457 8.951 ( -0.296 -0.171 4.244) 4.258 9.005 ( -3.198 -1.847 3.385) 5.010 9.407 ( 1.140 0.658 0.959) 1.629 9.428 ( -0.273 -0.157 -0.542) 0.626 9.524 ( 3.200 1.848 0.569) 3.739 9.566 ( -1.085 -0.627 -2.110) 2.454 9.606 ( 1.151 0.665 -8.058) 8.167 13.593 ( -0.372 -0.215 4.843) 4.862 13.637 ( -2.613 -1.509 1.728) 3.477 13.858 ( 1.960 1.132 5.976) 6.391 13.904 ( -0.897 -0.518 8.931) 8.991 14.046 ( 0.142 0.082 4.111) 4.115 14.066 ( -2.760 -1.593 3.300) 4.587 16.027 ( -1.586 -0.916 23.027) 23.100 16.284 ( 2.024 1.169 6.442) 6.853 16.412 ( -7.339 -4.237 -5.540) 10.125 16.497 ( -2.585 -1.492 21.784) 21.987 17.551 ( -0.122 -0.070 -0.397) 0.421 17.690 ( 0.223 0.129 -1.137) 1.166 17.709 ( 0.506 0.292 -1.086) 1.233 17.768 ( 15.456 8.924 -17.257) 24.826 17.853 ( 16.280 9.399 -15.547) 24.394 18.695 ( -6.758 -3.902 -19.894) 21.370 18.843 ( -11.671 -6.738 -22.114) 25.897 19.363 ( -0.892 -0.515 -12.936) 12.977 ======================= Grid point 94 (24/57) ======================= q-point: ( 0.17 0.17 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 13.319 10.960 12.362) 21.222 1.310 ( 8.444 8.952 15.459) 19.759 1.710 ( -1.788 2.040 13.006) 13.286 1.775 ( 4.400 6.722 17.320) 19.093 1.995 ( -4.969 5.115 1.513) 7.290 2.099 ( 0.897 3.936 3.657) 5.447 2.187 ( -0.015 2.565 9.773) 10.104 2.419 ( -5.135 -3.198 2.375) 6.499 2.675 ( -9.179 -2.670 7.963) 12.442 2.809 ( 0.574 -12.969 3.673) 13.492 3.060 ( 5.018 2.503 -0.609) 5.641 3.083 ( 11.075 2.923 -3.602) 12.007 3.223 ( 0.544 3.162 -2.118) 3.844 3.280 ( 4.909 2.146 1.482) 5.559 3.317 ( -2.256 3.889 2.056) 4.944 3.521 ( 7.441 -3.591 2.056) 8.514 3.640 ( 3.231 1.717 4.982) 6.181 3.747 ( 0.683 0.381 3.835) 3.914 3.909 ( -11.424 6.145 -2.349) 13.183 4.030 ( -7.956 13.105 7.759) 17.182 4.315 ( 2.243 2.694 -1.169) 3.695 4.472 ( -5.466 -6.863 0.972) 8.828 4.566 ( 5.206 -6.348 -5.141) 9.687 4.701 ( 4.638 -4.687 -0.301) 6.601 4.871 ( 2.225 -2.081 -10.152) 10.599 5.011 ( 1.608 -1.457 -1.135) 2.449 5.169 ( -3.051 -0.676 -9.268) 9.780 5.290 ( 3.638 5.179 5.932) 8.674 5.430 ( -3.113 0.065 -1.681) 3.538 5.459 ( -0.599 -0.001 0.539) 0.806 5.552 ( -0.101 -4.121 -3.113) 5.165 5.665 ( -3.162 -0.935 -0.721) 3.376 5.811 ( -1.302 -1.454 -5.143) 5.500 6.022 ( 0.659 -1.797 -4.869) 5.231 6.128 ( -5.286 -9.530 -3.268) 11.377 6.176 ( -5.541 -7.536 0.324) 9.359 6.325 ( -8.584 -8.169 -2.856) 12.189 6.451 ( 1.589 -4.712 -13.385) 14.279 6.512 ( -7.819 0.873 -9.222) 12.122 6.785 ( -7.968 5.544 -3.787) 10.420 6.868 ( 12.123 -4.798 -1.893) 13.174 7.187 ( -0.611 -2.459 -3.774) 4.546 7.411 ( 2.375 3.957 -1.105) 4.745 7.488 ( 6.887 11.409 0.089) 13.327 7.602 ( 0.413 -0.838 5.665) 5.741 7.800 ( -1.698 -2.482 0.732) 3.095 7.852 ( -0.035 0.305 0.984) 1.030 8.039 ( 4.473 -1.664 0.803) 4.840 8.401 ( -2.265 2.066 2.041) 3.683 8.468 ( 1.616 0.988 2.367) 3.031 8.485 ( 1.243 0.125 2.771) 3.040 8.490 ( 0.294 0.280 1.081) 1.155 8.581 ( 1.036 -1.240 2.480) 2.960 8.663 ( -3.165 3.192 2.013) 4.925 8.760 ( -1.125 4.434 2.921) 5.428 8.866 ( 0.746 5.494 3.249) 6.426 9.013 ( 3.982 2.791 3.427) 5.948 9.078 ( 4.381 -0.805 2.150) 4.946 9.388 ( -0.567 -1.302 0.810) 1.635 9.426 ( -0.525 -0.059 -4.697) 4.726 9.446 ( -2.944 -4.067 0.760) 5.078 9.556 ( -2.925 2.271 -4.642) 5.938 9.620 ( 2.683 -2.190 -4.323) 5.539 13.630 ( 2.025 1.741 4.563) 5.287 13.677 ( 1.849 1.937 2.675) 3.785 13.827 ( -0.999 -2.386 6.980) 7.444 13.896 ( -1.006 -0.646 5.770) 5.892 14.060 ( 0.011 2.547 3.304) 4.172 14.128 ( 3.409 2.741 3.842) 5.822 16.071 ( 1.825 3.854 23.604) 23.986 16.295 ( 3.666 -2.699 13.600) 14.341 16.465 ( -3.883 1.656 17.149) 17.661 16.559 ( 3.320 9.673 0.249) 10.230 17.444 ( -12.316 -13.175 -11.076) 21.165 17.543 ( -1.762 -6.443 -4.313) 7.951 17.592 ( -5.527 -11.813 -8.009) 15.305 17.689 ( -0.312 -0.073 -1.318) 1.356 17.723 ( 0.646 -1.595 -1.295) 2.154 18.822 ( 4.387 3.362 -24.698) 25.309 19.013 ( 4.452 11.788 -24.862) 27.873 19.385 ( 1.060 0.528 -19.976) 20.011 ======================= Grid point 95 (25/57) ======================= q-point: ( 0.33 0.17 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 4.855 -0.809 13.125) 14.017 1.562 ( 5.592 9.306 5.838) 12.327 1.673 ( 2.013 4.976 14.095) 15.082 1.796 ( -13.052 4.905 2.331) 14.137 1.966 ( 3.749 6.044 13.286) 15.070 2.194 ( 4.511 -0.517 10.880) 11.790 2.202 ( -5.211 -4.861 7.049) 10.023 2.379 ( 1.267 -0.519 4.543) 4.744 2.557 ( 5.848 -5.352 3.732) 8.762 2.774 ( 5.905 -4.188 7.553) 10.462 3.065 ( -5.035 4.061 1.408) 6.621 3.115 ( -2.047 -0.045 -0.530) 2.115 3.293 ( -3.534 1.036 4.450) 5.777 3.350 ( -2.861 -1.369 1.395) 3.465 3.496 ( 8.487 12.594 -10.480) 18.452 3.558 ( 4.159 -6.000 0.659) 7.330 3.613 ( -7.937 0.854 -2.444) 8.349 3.822 ( 1.651 3.837 7.988) 9.014 3.847 ( 5.013 1.883 0.720) 5.403 3.973 ( -0.562 5.425 4.657) 7.171 4.242 ( -6.943 -10.488 4.609) 13.395 4.419 ( 3.870 -5.760 -4.134) 8.077 4.543 ( 1.178 0.416 4.034) 4.223 4.826 ( 2.141 -0.497 -0.349) 2.225 4.901 ( -1.655 5.566 -7.108) 9.178 5.053 ( 4.527 0.214 -8.197) 9.366 5.178 ( 2.763 3.597 -10.169) 11.135 5.301 ( -5.869 -5.289 -3.286) 8.557 5.384 ( -4.118 -2.423 0.944) 4.870 5.461 ( 6.389 -0.939 0.357) 6.468 5.504 ( -3.688 3.606 0.967) 5.248 5.558 ( -1.618 -1.697 -1.812) 2.963 5.735 ( -5.809 -1.249 -2.359) 6.393 5.936 ( 0.967 -6.269 -0.312) 6.351 6.041 ( -0.118 -2.156 -0.224) 2.171 6.104 ( -2.950 -1.135 -1.400) 3.457 6.225 ( 3.152 1.358 -8.903) 9.542 6.350 ( -8.148 -0.934 -9.027) 12.197 6.466 ( 4.449 -5.817 -12.541) 14.522 6.734 ( -5.458 8.314 -3.138) 10.428 7.012 ( 8.365 -3.561 -2.194) 9.352 7.104 ( -1.575 -8.599 -3.350) 9.362 7.472 ( -0.502 4.289 2.627) 5.055 7.598 ( -2.099 7.005 -0.039) 7.313 7.645 ( 1.407 0.908 6.242) 6.463 7.734 ( -4.096 0.803 1.172) 4.335 7.900 ( 4.610 -0.284 2.063) 5.058 8.051 ( 0.610 -5.168 -1.622) 5.451 8.397 ( -0.156 1.462 1.995) 2.478 8.464 ( -0.966 0.427 1.643) 1.953 8.498 ( 0.167 0.628 1.954) 2.059 8.559 ( 2.545 0.996 1.314) 3.032 8.595 ( 0.772 -0.969 0.573) 1.365 8.622 ( -0.470 -0.286 2.616) 2.673 8.820 ( 1.614 4.344 3.423) 5.761 8.921 ( 0.758 3.787 3.547) 5.244 9.071 ( -0.973 -5.457 1.989) 5.889 9.118 ( 2.958 2.583 3.252) 5.099 9.350 ( -3.558 -1.306 1.152) 3.962 9.368 ( -0.112 -0.993 0.634) 1.184 9.447 ( 1.098 2.180 -8.968) 9.295 9.524 ( -2.489 1.724 -3.941) 4.970 9.633 ( 1.550 -3.101 -3.448) 4.889 13.667 ( -0.839 3.230 4.553) 5.645 13.733 ( 2.440 0.186 5.150) 5.701 13.782 ( -1.331 -1.847 7.981) 8.299 13.873 ( 0.565 -2.331 1.554) 2.858 14.084 ( -1.592 4.877 2.818) 5.854 14.204 ( 2.547 -0.435 2.442) 3.555 16.156 ( 1.720 5.555 22.621) 23.356 16.319 ( -1.846 -3.062 21.843) 22.134 16.396 ( 1.244 -1.539 23.026) 23.111 16.741 ( 5.510 7.824 -6.162) 11.382 17.186 ( -3.945 -5.552 -7.176) 9.894 17.267 ( -7.324 -13.040 -8.710) 17.307 17.567 ( 0.072 0.200 -0.476) 0.521 17.687 ( -0.199 0.503 -1.419) 1.519 17.713 ( -0.254 -0.811 -0.839) 1.194 18.884 ( 1.477 -0.475 -29.186) 29.227 19.185 ( 1.685 8.640 -26.719) 28.132 19.393 ( 0.336 -1.465 -23.703) 23.751 ======================= Grid point 96 (26/57) ======================= q-point: (-0.50 0.17 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( -6.863 0.156 12.447) 14.214 1.501 ( -16.607 3.581 5.144) 17.751 1.706 ( 3.459 1.189 10.842) 11.442 1.900 ( -5.342 2.407 15.141) 16.235 1.964 ( 6.979 0.977 7.860) 10.557 2.118 ( -3.800 2.594 10.034) 11.039 2.283 ( 2.180 -4.123 7.474) 8.810 2.398 ( 8.611 -3.810 3.006) 9.885 2.625 ( 7.445 -9.103 3.056) 12.150 2.695 ( -6.984 -5.039 3.782) 9.405 3.086 ( -4.245 4.653 -1.194) 6.411 3.123 ( 0.696 1.712 4.554) 4.914 3.243 ( 0.454 6.534 6.845) 9.474 3.319 ( -2.930 5.786 -0.827) 6.538 3.401 ( -12.638 5.105 -8.176) 15.895 3.498 ( -3.369 -2.305 0.303) 4.094 3.666 ( 1.183 -1.618 2.137) 2.930 3.801 ( -4.433 -0.491 7.194) 8.465 4.035 ( 3.289 -7.660 6.701) 10.696 4.075 ( 9.553 -5.998 -5.805) 12.687 4.227 ( 15.073 8.707 0.258) 17.409 4.346 ( 2.437 -10.477 -2.371) 11.015 4.527 ( -10.378 3.773 5.679) 12.417 4.758 ( -5.931 1.367 -0.156) 6.088 4.890 ( -5.974 4.742 -8.600) 11.494 5.056 ( -2.633 -3.277 -4.120) 5.886 5.147 ( -2.133 1.055 -7.300) 7.678 5.339 ( 0.136 3.204 -1.864) 3.710 5.364 ( 6.935 -0.902 -3.426) 7.788 5.472 ( 3.926 -1.585 -1.939) 4.657 5.486 ( -0.309 0.070 -1.491) 1.525 5.631 ( -1.774 -2.304 -0.045) 2.908 5.745 ( 11.145 5.584 -0.647) 12.482 5.888 ( -1.750 -2.133 -1.889) 3.344 6.019 ( 2.904 0.677 -0.008) 2.982 6.177 ( 8.952 -3.111 -0.441) 9.488 6.214 ( -5.512 -1.361 -7.353) 9.290 6.337 ( 4.290 5.321 -13.664) 15.278 6.497 ( 5.707 -6.312 -11.189) 14.057 6.756 ( -3.140 10.764 -1.976) 11.386 6.952 ( -3.501 -8.893 -3.229) 10.088 7.120 ( 6.601 -3.441 -2.883) 7.983 7.483 ( -3.318 2.673 2.064) 4.734 7.581 ( -2.130 1.454 4.229) 4.953 7.635 ( -6.971 6.012 3.746) 9.939 7.739 ( 3.054 0.942 1.211) 3.418 7.909 ( -2.227 -4.073 1.629) 4.920 8.020 ( 1.267 -1.176 -1.589) 2.348 8.412 ( 0.688 -0.162 2.320) 2.426 8.459 ( -0.709 1.638 1.565) 2.374 8.501 ( -0.441 -0.747 1.731) 1.936 8.548 ( -2.968 -0.378 1.907) 3.548 8.561 ( -0.426 0.316 1.227) 1.337 8.678 ( 3.571 -2.404 1.640) 4.606 8.840 ( -1.960 -1.163 3.504) 4.180 8.963 ( -3.282 -0.671 2.594) 4.237 9.012 ( 3.077 1.236 2.856) 4.377 9.104 ( -5.590 0.080 2.581) 6.157 9.347 ( 2.666 1.564 0.896) 3.218 9.373 ( 1.523 -0.037 0.835) 1.737 9.451 ( -1.795 -0.091 -8.549) 8.736 9.551 ( 2.012 3.538 -4.683) 6.205 9.609 ( -0.261 -3.524 -2.840) 4.533 13.663 ( -2.884 2.654 6.823) 7.869 13.724 ( -2.170 -1.455 2.502) 3.617 13.780 ( 2.071 0.236 5.789) 6.153 13.879 ( 2.271 -2.035 4.286) 5.260 14.094 ( -2.758 3.932 3.313) 5.834 14.190 ( -1.967 -2.267 2.208) 3.726 16.179 ( -6.598 -0.294 25.668) 26.504 16.240 ( 0.541 3.187 16.370) 16.686 16.458 ( 5.099 -3.701 26.060) 26.811 16.764 ( -8.143 -2.350 -6.145) 10.468 17.202 ( 10.397 -0.861 -8.404) 13.396 17.242 ( 11.687 1.934 -8.477) 14.567 17.568 ( -0.109 -0.009 -0.483) 0.496 17.690 ( -0.146 0.382 -1.290) 1.354 17.704 ( 0.024 0.180 -1.258) 1.271 18.876 ( -1.351 -0.997 -28.713) 28.762 19.194 ( -7.305 2.336 -26.558) 27.643 19.387 ( 0.625 -0.769 -24.003) 24.023 ======================= Grid point 101 (27/57) ======================= q-point: ( 0.33 0.33 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( -0.000 -0.000 13.786) 13.786 1.708 ( -0.765 -1.530 5.837) 6.082 1.708 ( 0.765 1.530 5.837) 6.082 1.920 ( -0.000 -0.000 9.248) 9.248 2.049 ( -3.451 -6.903 12.343) 14.557 2.049 ( 3.451 6.903 12.343) 14.557 2.277 ( -3.323 -6.646 9.157) 11.793 2.277 ( 3.323 6.646 9.157) 11.793 2.452 ( -0.000 -0.000 0.218) 0.218 2.755 ( 0.000 0.000 -5.457) 5.457 3.114 ( -0.000 -0.000 -1.026) 1.026 3.212 ( -3.151 -6.301 8.342) 10.919 3.212 ( 3.151 6.301 8.342) 10.919 3.416 ( -2.568 -5.136 1.085) 5.844 3.416 ( 2.568 5.136 1.085) 5.844 3.633 ( 0.000 0.000 -0.766) 0.766 3.772 ( -5.078 -10.156 -6.549) 13.108 3.772 ( 5.078 10.156 -6.549) 13.108 3.973 ( -0.000 0.000 8.200) 8.200 4.005 ( -2.758 -5.516 1.293) 6.301 4.005 ( 2.758 5.516 1.293) 6.301 4.254 ( -0.000 -0.000 -0.911) 0.911 4.733 ( -3.690 -7.381 6.061) 10.239 4.733 ( 3.690 7.381 6.061) 10.239 5.023 ( -2.200 -4.400 -7.478) 8.951 5.023 ( 2.200 4.400 -7.478) 8.951 5.171 ( 0.000 -0.000 -10.603) 10.603 5.317 ( -1.902 -3.804 -2.037) 4.716 5.317 ( 1.902 3.804 -2.037) 4.716 5.392 ( -0.000 -0.000 -4.539) 4.539 5.569 ( -0.000 -0.000 -1.262) 1.262 5.644 ( -2.698 -5.396 -0.615) 6.064 5.644 ( 2.698 5.396 -0.615) 6.064 5.854 ( -0.000 -0.000 0.158) 0.158 6.054 ( -1.494 -2.988 0.605) 3.395 6.054 ( 1.494 2.988 0.605) 3.395 6.316 ( -0.000 -0.000 -3.270) 3.270 6.335 ( -1.696 -3.392 -15.208) 15.674 6.335 ( 1.696 3.392 -15.208) 15.674 6.873 ( -0.000 -0.000 -2.485) 2.485 6.970 ( -1.819 -3.637 -2.889) 4.989 6.970 ( 1.819 3.637 -2.889) 4.989 7.577 ( -1.990 -3.981 1.753) 4.783 7.577 ( 1.990 3.981 1.753) 4.783 7.618 ( -0.000 -0.000 8.949) 8.949 7.902 ( -0.000 -0.000 2.682) 2.682 7.907 ( -3.711 -7.423 -1.136) 8.376 7.907 ( 3.711 7.423 -1.136) 8.376 8.410 ( -0.000 -0.000 2.204) 2.204 8.491 ( -0.604 -1.208 0.720) 1.531 8.491 ( 0.604 1.208 0.720) 1.531 8.572 ( -0.000 0.000 0.879) 0.879 8.594 ( -0.973 -1.947 2.016) 2.966 8.594 ( 0.973 1.947 2.016) 2.966 8.881 ( 0.000 -0.000 2.872) 2.872 8.976 ( -0.655 -1.311 3.449) 3.747 8.976 ( 0.655 1.311 3.449) 3.747 9.151 ( -0.000 -0.000 3.219) 3.219 9.348 ( -0.449 -0.898 0.748) 1.252 9.348 ( 0.449 0.898 0.748) 1.252 9.483 ( -0.000 -0.000 -12.097) 12.097 9.565 ( -1.048 -2.097 -2.589) 3.492 9.565 ( 1.048 2.097 -2.589) 3.492 13.731 ( 0.000 -0.000 11.330) 11.330 13.740 ( -0.383 -0.765 4.866) 4.941 13.740 ( 0.383 0.765 4.866) 4.941 13.841 ( -0.000 -0.000 -2.054) 2.054 14.169 ( -1.258 -2.516 2.009) 3.456 14.169 ( 1.258 2.516 2.009) 3.456 16.257 ( -0.000 -0.000 17.122) 17.122 16.313 ( -2.817 -5.635 26.299) 27.044 16.313 ( 2.817 5.635 26.299) 27.044 16.837 ( 0.000 0.000 -5.512) 5.512 17.115 ( -0.438 -0.875 -6.862) 6.932 17.115 ( 0.438 0.875 -6.862) 6.932 17.569 ( -0.000 -0.000 -0.456) 0.456 17.699 ( -0.253 -0.507 -1.148) 1.280 17.699 ( 0.253 0.507 -1.148) 1.280 18.879 ( -0.000 -0.000 -31.286) 31.286 19.329 ( -2.307 -4.614 -25.760) 26.271 19.329 ( 2.307 4.614 -25.760) 26.271 ======================= Grid point 129 (28/57) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 0.000 -0.000 20.997) 20.997 1.287 ( 0.000 0.000 20.997) 20.997 1.887 ( 0.000 -0.000 -8.552) 8.552 1.907 ( 0.000 -0.000 16.214) 16.214 2.055 ( 0.000 -0.000 -6.038) 6.038 2.055 ( 0.000 0.000 -6.038) 6.038 2.173 ( 0.000 0.000 23.185) 23.185 2.796 ( 0.000 0.000 -4.629) 4.629 2.796 ( 0.000 0.000 -4.629) 4.629 2.821 ( 0.000 0.000 34.058) 34.058 2.986 ( 0.000 0.000 -1.984) 1.984 2.986 ( -0.000 -0.000 -1.984) 1.984 3.383 ( 0.000 0.000 10.879) 10.879 3.383 ( 0.000 -0.000 3.775) 3.775 3.383 ( 0.000 0.000 3.775) 3.775 3.571 ( 0.000 0.000 4.056) 4.056 3.571 ( 0.000 0.000 4.056) 4.056 3.803 ( 0.000 -0.000 -1.846) 1.846 3.803 ( 0.000 0.000 -1.846) 1.846 3.862 ( 0.000 -0.000 -2.617) 2.617 4.178 ( 0.000 -0.000 10.332) 10.332 4.478 ( 0.000 -0.000 -7.371) 7.371 4.478 ( 0.000 0.000 -7.371) 7.371 4.916 ( 0.000 -0.000 -14.374) 14.374 4.916 ( -0.000 0.000 -14.374) 14.374 4.929 ( 0.000 -0.000 -2.485) 2.485 4.929 ( 0.000 0.000 -2.485) 2.485 5.207 ( 0.000 -0.000 1.599) 1.599 5.513 ( 0.000 0.000 7.550) 7.550 5.557 ( 0.000 -0.000 -3.396) 3.396 5.557 ( 0.000 0.000 -3.396) 3.396 5.567 ( 0.000 0.000 -5.328) 5.328 5.785 ( 0.000 -0.000 -3.728) 3.728 5.785 ( 0.000 -0.000 -3.728) 3.728 6.206 ( 0.000 -0.000 -9.319) 9.319 6.386 ( 0.000 -0.000 -3.707) 3.707 6.386 ( 0.000 0.000 -3.707) 3.707 6.511 ( 0.000 0.000 -7.006) 7.006 6.603 ( 0.000 0.000 -5.941) 5.941 6.957 ( 0.000 -0.000 -0.289) 0.289 6.957 ( -0.000 0.000 -0.289) 0.289 6.967 ( 0.000 0.000 1.074) 1.074 6.967 ( -0.000 0.000 1.074) 1.074 7.224 ( 0.000 0.000 -0.690) 0.690 7.550 ( 0.000 -0.000 -2.858) 2.858 7.779 ( 0.000 0.000 -4.771) 4.771 7.797 ( 0.000 0.000 -1.142) 1.142 8.271 ( 0.000 -0.000 4.945) 4.945 8.462 ( 0.000 -0.000 3.996) 3.996 8.462 ( 0.000 0.000 3.996) 3.996 8.480 ( 0.000 -0.000 -2.159) 2.159 8.594 ( 0.000 -0.000 3.386) 3.386 8.594 ( -0.000 0.000 3.386) 3.386 8.706 ( 0.000 0.000 3.525) 3.525 8.796 ( 0.000 0.000 4.892) 4.892 8.796 ( 0.000 -0.000 4.892) 4.892 9.031 ( 0.000 -0.000 3.472) 3.472 9.031 ( 0.000 0.000 3.472) 3.472 9.396 ( 0.000 0.000 -11.131) 11.131 9.445 ( 0.000 -0.000 1.138) 1.138 9.445 ( -0.000 0.000 1.138) 1.138 9.564 ( 0.000 -0.000 -0.187) 0.187 9.564 ( 0.000 0.000 -0.187) 0.187 13.679 ( 0.000 -0.000 4.942) 4.942 13.679 ( 0.000 0.000 4.942) 4.942 14.037 ( 0.000 -0.000 6.976) 6.976 14.037 ( 0.000 0.000 6.976) 6.976 14.128 ( 0.000 -0.000 5.451) 5.451 14.128 ( 0.000 0.000 5.451) 5.451 16.224 ( 0.000 0.000 -3.952) 3.952 16.224 ( -0.000 -0.000 -3.952) 3.952 16.486 ( 0.000 0.000 23.534) 23.534 16.966 ( 0.000 -0.000 24.855) 24.855 17.547 ( 0.000 -0.000 0.053) 0.053 17.579 ( 0.000 -0.000 -24.630) 24.630 17.579 ( 0.000 0.000 -24.630) 24.630 17.672 ( 0.000 0.000 -1.197) 1.197 17.714 ( 0.000 -0.000 0.812) 0.812 18.230 ( 0.000 -0.000 -20.754) 20.754 18.230 ( 0.000 0.000 -20.754) 20.754 19.244 ( 0.000 -0.000 -5.973) 5.973 ======================= Grid point 130 (29/57) ======================= q-point: ( 0.17 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 10.612 6.127 15.653) 19.879 1.423 ( 7.597 4.386 19.442) 21.329 1.905 ( -5.861 -3.384 -6.075) 9.095 1.920 ( 0.977 0.564 12.821) 12.871 2.006 ( 6.951 4.013 0.773) 8.064 2.155 ( 2.231 1.288 1.935) 3.222 2.215 ( 3.995 2.306 19.093) 19.643 2.697 ( -2.820 -1.628 4.278) 5.377 2.829 ( 1.067 0.616 -7.657) 7.755 2.919 ( 3.225 1.862 22.483) 22.789 2.944 ( -0.502 -0.290 -0.828) 1.011 3.032 ( 2.725 1.573 -1.532) 3.500 3.300 ( -3.428 -1.979 4.574) 6.050 3.327 ( -4.696 -2.711 4.773) 7.224 3.392 ( 2.226 1.285 7.471) 7.901 3.600 ( 3.256 1.880 2.549) 4.543 3.724 ( 8.435 4.870 5.476) 11.174 3.754 ( -6.686 -3.860 -3.635) 8.534 3.781 ( 0.974 0.562 -0.091) 1.128 3.964 ( 6.200 3.580 0.492) 7.176 4.191 ( -0.952 -0.550 0.733) 1.321 4.475 ( -0.780 -0.450 -8.335) 8.383 4.504 ( 4.829 2.788 -1.421) 5.754 4.828 ( -8.717 -5.033 -7.692) 12.668 4.829 ( -5.234 -3.022 -2.063) 6.386 4.870 ( -0.746 -0.431 -14.008) 14.034 4.931 ( -1.319 -0.762 -9.141) 9.267 5.285 ( 3.846 2.220 0.766) 4.506 5.493 ( -1.300 -0.751 7.347) 7.499 5.496 ( -2.105 -1.215 -3.001) 3.862 5.559 ( -0.435 -0.251 -1.689) 1.762 5.604 ( 1.228 0.709 -5.183) 5.373 5.742 ( -1.674 -0.967 -4.400) 4.806 5.860 ( 3.980 2.298 -3.358) 5.691 6.193 ( -1.457 -0.841 -7.438) 7.626 6.290 ( -5.163 -2.981 -4.172) 7.276 6.330 ( -10.227 -5.904 -4.393) 12.600 6.393 ( -6.844 -3.952 -2.001) 8.153 6.558 ( -2.136 -1.233 -6.183) 6.657 6.610 ( -14.959 -8.637 0.506) 17.281 6.884 ( 4.096 2.365 -3.583) 5.934 7.157 ( 4.552 2.628 -1.508) 5.468 7.250 ( 9.061 5.231 -0.062) 10.463 7.306 ( 5.861 3.384 0.312) 6.775 7.588 ( 3.210 1.853 -3.413) 5.038 7.788 ( 0.948 0.547 -2.623) 2.842 7.837 ( 3.436 1.984 -0.019) 3.967 8.187 ( -5.354 -3.091 4.493) 7.642 8.430 ( -0.922 -0.532 4.000) 4.139 8.440 ( 0.846 0.488 -0.360) 1.041 8.539 ( 0.955 0.551 2.384) 2.627 8.587 ( 0.319 0.184 3.899) 3.917 8.633 ( 1.478 0.853 2.928) 3.389 8.679 ( -1.805 -1.042 3.166) 3.790 8.776 ( 0.244 0.141 4.027) 4.037 8.877 ( 3.736 2.157 5.394) 6.906 9.060 ( 2.117 1.222 3.872) 4.579 9.078 ( 4.413 2.548 1.572) 5.333 9.347 ( -3.882 -2.241 -10.005) 10.963 9.432 ( -1.193 -0.689 1.214) 1.836 9.448 ( 0.153 0.088 -0.147) 0.229 9.524 ( -3.261 -1.883 -0.047) 3.766 9.581 ( 1.182 0.683 -1.190) 1.811 13.673 ( 0.102 0.059 3.874) 3.876 13.742 ( 4.604 2.658 6.013) 8.026 13.993 ( -2.159 -1.247 5.340) 5.894 14.057 ( -0.289 -0.167 9.503) 9.509 14.107 ( -0.614 -0.354 4.518) 4.573 14.177 ( 3.092 1.785 4.998) 6.142 16.277 ( 4.878 2.817 -4.723) 7.351 16.287 ( 4.509 2.603 -2.567) 5.805 16.523 ( 3.066 1.770 21.302) 21.594 16.947 ( -2.294 -1.325 23.243) 23.393 17.401 ( -8.967 -5.177 -14.333) 17.682 17.496 ( -8.902 -5.140 -21.379) 23.722 17.549 ( -0.037 -0.021 -0.160) 0.165 17.671 ( -0.365 -0.211 -0.984) 1.070 17.723 ( 0.497 0.287 -0.596) 0.827 18.296 ( 6.668 3.850 -24.138) 25.337 18.316 ( 3.508 2.025 -24.038) 24.377 19.176 ( -4.992 -2.882 -7.695) 9.615 ======================= Grid point 131 (30/57) ======================= q-point: ( 0.33 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 4.284 2.473 9.991) 11.148 1.647 ( 8.855 5.113 9.041) 13.649 1.770 ( -2.609 -1.506 4.607) 5.505 1.918 ( -0.525 -0.303 12.970) 12.984 2.173 ( 6.175 3.565 13.029) 14.853 2.238 ( 6.441 3.718 7.482) 10.549 2.359 ( 7.319 4.226 12.173) 14.819 2.601 ( -6.653 -3.841 5.021) 9.178 2.768 ( -4.341 -2.506 -7.611) 9.113 2.971 ( 2.936 1.695 15.941) 16.298 3.060 ( -0.569 -0.328 4.023) 4.076 3.079 ( 9.701 5.601 -6.154) 12.781 3.229 ( -4.078 -2.355 6.750) 8.230 3.282 ( 0.339 0.196 1.836) 1.878 3.516 ( 5.253 3.033 6.303) 8.747 3.527 ( -10.346 -5.973 -6.261) 13.488 3.663 ( 1.130 0.652 1.413) 1.923 3.769 ( 2.169 1.252 -0.669) 2.592 3.946 ( 7.531 4.348 6.259) 10.714 3.981 ( -3.755 -2.168 4.320) 6.121 4.271 ( 7.910 4.567 -6.241) 11.062 4.436 ( -3.801 -2.195 -2.701) 5.154 4.606 ( -0.376 -0.217 -4.111) 4.134 4.643 ( -4.293 -2.478 -11.817) 12.814 4.779 ( 2.627 1.517 -1.587) 3.423 4.857 ( -3.915 -2.261 -10.257) 11.209 4.899 ( 3.828 2.210 -8.858) 9.900 5.302 ( -3.383 -1.953 -2.890) 4.859 5.461 ( -1.679 -0.969 -3.148) 3.697 5.505 ( -4.548 -2.626 -1.451) 5.448 5.512 ( 3.819 2.205 8.178) 9.291 5.591 ( -3.226 -1.863 -3.246) 4.941 5.695 ( -2.283 -1.318 -2.970) 3.971 5.942 ( 2.067 1.193 -4.247) 4.872 6.052 ( -8.288 -4.785 -0.241) 9.573 6.118 ( -3.848 -2.222 -1.160) 4.593 6.151 ( -5.758 -3.324 -4.111) 7.817 6.280 ( -4.918 -2.840 -3.548) 6.696 6.403 ( -1.517 -0.876 -3.311) 3.746 6.517 ( -1.345 -0.777 -6.172) 6.365 6.981 ( 2.623 1.514 -4.292) 5.253 7.208 ( 0.639 0.369 -2.216) 2.335 7.372 ( 2.122 1.225 -1.219) 2.736 7.424 ( 4.352 2.512 1.001) 5.124 7.652 ( 1.226 0.708 -5.619) 5.795 7.824 ( 1.605 0.927 5.855) 6.142 7.937 ( 4.285 2.474 2.232) 5.428 8.079 ( -3.763 -2.173 -1.482) 4.591 8.426 ( 0.650 0.375 3.526) 3.605 8.499 ( 2.132 1.231 0.987) 2.652 8.532 ( 0.148 0.085 2.861) 2.866 8.595 ( 0.569 0.328 3.981) 4.035 8.651 ( -0.164 -0.095 2.803) 2.810 8.657 ( 0.444 0.257 2.215) 2.274 8.808 ( 2.519 1.454 2.754) 4.005 8.951 ( 2.736 1.579 5.796) 6.601 9.128 ( 3.357 1.938 3.302) 5.092 9.157 ( -0.724 -0.418 -1.204) 1.466 9.258 ( -1.349 -0.779 -8.910) 9.045 9.399 ( -1.459 -0.842 1.091) 2.007 9.422 ( -4.943 -2.854 0.578) 5.737 9.448 ( -0.038 -0.022 -1.236) 1.236 9.605 ( 0.582 0.336 -2.287) 2.383 13.684 ( 0.839 0.485 3.068) 3.218 13.863 ( 3.994 2.306 8.837) 9.968 13.936 ( -1.481 -0.855 1.646) 2.374 14.023 ( -2.221 -1.282 11.454) 11.737 14.107 ( 0.400 0.231 4.410) 4.434 14.253 ( 2.836 1.638 3.608) 4.873 16.400 ( 4.270 2.465 4.413) 6.617 16.431 ( 7.702 4.447 -7.395) 11.566 16.611 ( 3.610 2.084 9.054) 9.968 16.865 ( -2.929 -1.691 23.183) 23.428 17.232 ( -5.572 -3.217 0.228) 6.438 17.246 ( -11.264 -6.503 -15.073) 19.909 17.550 ( 0.130 0.075 -0.629) 0.647 17.656 ( -0.800 -0.462 -1.205) 1.519 17.721 ( -0.855 -0.494 -0.044) 0.988 18.375 ( 1.948 1.125 -24.553) 24.656 18.457 ( 6.007 3.468 -29.324) 30.133 19.056 ( -4.639 -2.678 -13.181) 14.228 ======================= Grid point 132 (31/57) ======================= q-point: (-0.50 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( -6.837 -3.948 3.424) 8.606 1.687 ( -3.071 -1.773 10.427) 11.013 1.880 ( 7.209 4.162 14.290) 16.538 2.024 ( 8.514 4.915 12.108) 15.596 2.287 ( 3.175 1.833 15.162) 15.599 2.314 ( -6.364 -3.675 11.002) 13.230 2.460 ( -0.423 -0.244 4.574) 4.600 2.483 ( 1.879 1.085 4.350) 4.861 2.714 ( 1.268 0.732 -2.486) 2.885 2.963 ( -4.393 -2.536 -1.309) 5.238 2.996 ( -14.802 -8.546 0.600) 17.102 3.168 ( 10.243 5.914 11.851) 16.743 3.228 ( 2.485 1.435 -2.056) 3.530 3.279 ( -0.497 -0.287 2.986) 3.040 3.437 ( -7.773 -4.488 10.892) 14.114 3.507 ( 4.031 2.327 -4.084) 6.192 3.670 ( 2.792 1.612 0.935) 3.357 3.921 ( 2.459 1.420 1.619) 3.269 3.946 ( 2.509 1.449 -0.492) 2.939 4.107 ( 9.514 5.493 0.309) 10.990 4.306 ( -6.066 -3.502 -0.263) 7.009 4.389 ( 0.142 0.082 -6.635) 6.637 4.541 ( -6.464 -3.732 -7.728) 10.744 4.541 ( -3.571 -2.062 -2.850) 5.013 4.836 ( 0.625 0.361 -2.383) 2.490 4.864 ( 4.043 2.334 -14.888) 15.602 4.976 ( -2.856 -1.649 -7.651) 8.332 5.219 ( 3.072 1.774 -2.956) 4.618 5.387 ( -2.816 -1.626 -3.215) 4.572 5.414 ( -1.138 -0.657 2.197) 2.560 5.524 ( -0.498 -0.288 -0.833) 1.013 5.641 ( -2.877 -1.661 -1.073) 3.490 5.669 ( 9.235 5.332 4.418) 11.542 5.889 ( -6.275 -3.623 -5.244) 8.944 5.977 ( 0.206 0.119 -1.783) 1.799 6.074 ( 2.886 1.666 -1.412) 3.619 6.163 ( -4.541 -2.622 -3.080) 6.081 6.170 ( 4.353 2.513 -2.707) 5.709 6.439 ( 3.036 1.753 -4.835) 5.972 6.501 ( 0.021 0.012 -5.752) 5.752 6.980 ( -2.550 -1.472 -4.072) 5.025 7.203 ( -0.830 -0.479 -2.079) 2.289 7.387 ( -0.334 -0.193 -1.702) 1.745 7.515 ( 3.137 1.811 2.492) 4.396 7.645 ( -1.436 -0.829 -5.582) 5.823 7.845 ( 0.482 0.278 9.753) 9.769 7.995 ( 0.231 0.133 3.306) 3.317 8.000 ( -3.105 -1.793 -4.313) 5.608 8.455 ( 1.619 0.935 2.989) 3.525 8.499 ( -0.057 -0.033 2.817) 2.818 8.544 ( -0.079 -0.046 2.763) 2.764 8.610 ( -0.664 -0.384 2.563) 2.675 8.623 ( -1.999 -1.154 3.488) 4.182 8.716 ( 3.485 2.012 1.138) 4.182 8.882 ( 3.456 1.995 1.664) 4.324 8.988 ( -1.452 -0.838 3.482) 3.865 9.083 ( -0.871 -0.503 -1.996) 2.235 9.158 ( -2.849 -1.645 2.310) 4.020 9.263 ( -0.333 -0.192 -7.283) 7.293 9.347 ( 0.699 0.403 1.515) 1.716 9.385 ( 0.350 0.202 0.878) 0.967 9.461 ( 1.247 0.720 -1.456) 2.048 9.602 ( -0.852 -0.492 -2.446) 2.637 13.707 ( 1.006 0.581 2.996) 3.213 13.819 ( -3.906 -2.255 3.955) 5.998 13.971 ( -1.951 -1.127 11.372) 11.593 14.019 ( 4.640 2.679 6.606) 8.506 14.121 ( 0.743 0.429 5.088) 5.160 14.279 ( -0.961 -0.555 3.103) 3.296 16.447 ( -0.600 -0.346 7.759) 7.790 16.570 ( 1.764 1.018 -10.830) 11.020 16.625 ( -1.926 -1.112 8.378) 8.668 16.929 ( 8.012 4.626 19.577) 21.653 17.049 ( -3.017 -1.742 -10.291) 10.864 17.127 ( -3.354 -1.937 4.497) 5.935 17.554 ( 0.115 0.067 -0.848) 0.858 17.641 ( -0.320 -0.185 -2.290) 2.320 17.689 ( -1.446 -0.835 -0.966) 1.929 18.418 ( 1.299 0.750 -20.297) 20.352 18.543 ( 1.068 0.617 -31.330) 31.354 18.983 ( -1.188 -0.686 -17.626) 17.679 ======================= Grid point 134 (32/57) ======================= q-point: (-0.33 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.361 ( -5.743 -3.316 10.325) 12.271 1.614 ( -3.009 -1.737 13.989) 14.414 2.006 ( 2.977 1.719 11.946) 12.431 2.075 ( -10.890 -6.287 10.139) 16.153 2.166 ( -0.270 -0.156 7.899) 7.905 2.289 ( -2.718 -1.569 15.406) 15.722 2.394 ( -10.289 -5.940 -11.181) 16.314 2.473 ( 2.724 1.573 9.039) 9.570 2.742 ( -2.264 -1.307 -3.182) 4.118 2.832 ( 6.074 3.507 4.907) 8.560 2.902 ( 0.492 0.284 0.483) 0.745 3.213 ( -7.208 -4.161 12.375) 14.913 3.286 ( 2.290 1.322 4.623) 5.325 3.293 ( 0.013 0.008 2.328) 2.328 3.412 ( 5.940 3.429 7.476) 10.146 3.493 ( -0.778 -0.449 3.126) 3.252 3.747 ( 0.605 0.349 -0.152) 0.715 3.814 ( -8.123 -4.690 6.076) 11.175 4.085 ( -9.417 -5.437 -5.727) 12.290 4.111 ( 4.582 2.646 -9.225) 10.635 4.334 ( 0.587 0.339 -6.584) 6.619 4.417 ( -7.321 -4.227 2.136) 8.719 4.436 ( 13.993 8.079 -6.635) 17.467 4.444 ( -1.190 -0.687 -1.979) 2.409 4.740 ( -3.844 -2.220 1.059) 4.564 4.908 ( -0.118 -0.068 -9.875) 9.876 4.960 ( 1.295 0.747 -12.846) 12.932 5.382 ( 6.589 3.804 0.021) 7.608 5.416 ( 3.431 1.981 -2.448) 4.657 5.431 ( 1.445 0.834 3.194) 3.603 5.542 ( -4.979 -2.875 -0.314) 5.758 5.571 ( 3.907 2.256 -3.098) 5.473 5.756 ( -4.037 -2.331 -3.715) 5.961 5.921 ( 4.854 2.802 -1.472) 5.795 5.986 ( 5.722 3.304 -4.147) 7.801 6.151 ( 5.466 3.156 -0.079) 6.312 6.157 ( 2.806 1.620 -5.693) 6.550 6.307 ( 6.962 4.020 -4.601) 9.263 6.514 ( 0.937 0.541 -5.155) 5.267 6.521 ( 4.457 2.574 -2.967) 5.941 6.887 ( -4.793 -2.767 -4.112) 6.895 7.175 ( -1.590 -0.918 -2.083) 2.777 7.355 ( -2.857 -1.650 -1.667) 3.696 7.513 ( -4.027 -2.325 3.703) 5.944 7.624 ( -0.383 -0.221 -4.556) 4.577 7.831 ( -2.235 -1.290 1.778) 3.134 7.944 ( -4.285 -2.474 2.244) 5.433 7.987 ( 3.564 2.058 2.158) 4.647 8.490 ( 1.190 0.687 2.595) 2.937 8.493 ( -0.995 -0.575 1.774) 2.113 8.526 ( -2.021 -1.167 2.887) 3.712 8.576 ( -1.664 -0.960 4.497) 4.890 8.607 ( 1.867 1.078 2.604) 3.380 8.744 ( -1.116 -0.644 0.438) 1.361 8.897 ( -4.474 -2.583 2.698) 5.828 8.940 ( 0.286 0.165 1.991) 2.018 9.045 ( -4.216 -2.434 3.186) 5.818 9.113 ( 0.315 0.182 3.280) 3.301 9.271 ( 2.273 1.312 -9.677) 10.026 9.388 ( 1.578 0.911 0.555) 1.905 9.446 ( 4.244 2.450 0.996) 5.001 9.486 ( 0.270 0.156 -1.682) 1.711 9.575 ( -1.013 -0.585 -1.675) 2.043 13.719 ( -0.197 -0.114 4.375) 4.380 13.741 ( -2.644 -1.526 3.241) 4.453 13.950 ( 0.430 0.248 9.210) 9.223 14.090 ( 1.147 0.662 8.694) 8.795 14.137 ( 0.533 0.308 5.389) 5.424 14.218 ( -3.608 -2.083 3.463) 5.418 16.376 ( -4.907 -2.833 1.429) 5.844 16.471 ( -7.850 -4.532 -8.548) 12.459 16.577 ( -2.107 -1.216 19.944) 20.092 17.016 ( -2.103 -1.214 21.703) 21.838 17.153 ( 9.542 5.509 -13.249) 17.231 17.220 ( 11.867 6.851 -9.031) 16.411 17.555 ( -0.003 -0.002 -0.522) 0.522 17.648 ( 0.898 0.518 -2.704) 2.896 17.671 ( 0.030 0.018 -1.311) 1.311 18.396 ( -3.660 -2.113 -19.992) 20.434 18.504 ( -4.308 -2.487 -29.782) 30.195 19.027 ( 4.967 2.867 -13.639) 14.796 ======================= Grid point 135 (33/57) ======================= q-point: (-0.17 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( -1.939 -1.119 17.071) 17.217 1.484 ( -9.514 -5.493 18.864) 21.829 1.905 ( -1.889 -1.090 8.211) 8.496 1.980 ( -5.483 -3.165 -0.056) 6.331 2.051 ( -4.959 -2.863 4.976) 7.586 2.167 ( -5.938 -3.429 -7.683) 10.298 2.210 ( -3.201 -1.848 18.251) 18.622 2.633 ( 8.484 4.898 12.265) 15.697 2.767 ( 1.940 1.120 -5.378) 5.826 2.950 ( 2.358 1.361 -1.246) 2.995 2.960 ( 3.653 2.109 1.200) 4.385 3.010 ( -9.406 -5.431 15.651) 19.051 3.322 ( 2.511 1.450 3.666) 4.674 3.326 ( 1.959 1.131 4.787) 5.295 3.443 ( -2.551 -1.473 6.783) 7.394 3.543 ( 3.746 2.163 6.147) 7.516 3.650 ( -5.491 -3.170 4.305) 7.664 3.748 ( 0.758 0.437 -0.880) 1.241 3.899 ( -5.996 -3.462 -3.593) 7.801 3.982 ( -8.818 -5.091 -5.650) 11.645 4.249 ( -5.716 -3.300 8.016) 10.384 4.449 ( 1.279 0.738 -4.588) 4.819 4.464 ( 3.232 1.866 -8.976) 9.721 4.752 ( 11.710 6.761 -9.618) 16.593 4.794 ( 7.837 4.525 -0.772) 9.083 4.905 ( 0.333 0.192 -6.974) 6.985 4.966 ( -1.012 -0.584 -14.562) 14.609 5.329 ( -7.486 -4.322 2.527) 9.006 5.493 ( 3.277 1.892 -0.396) 3.805 5.499 ( 0.855 0.494 6.329) 6.406 5.520 ( 3.206 1.851 -4.040) 5.479 5.607 ( -1.120 -0.646 -5.667) 5.813 5.742 ( 1.860 1.074 -3.622) 4.211 5.853 ( -3.731 -2.154 -4.378) 6.142 6.196 ( 0.884 0.510 -7.949) 8.014 6.229 ( 8.901 5.139 -3.218) 10.770 6.411 ( 13.287 7.672 -1.873) 15.457 6.413 ( 1.106 0.639 -5.918) 6.054 6.536 ( 1.309 0.756 -5.335) 5.545 6.696 ( 10.507 6.066 -0.855) 12.163 6.801 ( -0.980 -0.566 -2.757) 2.981 7.131 ( -2.350 -1.357 -1.306) 3.011 7.223 ( -9.119 -5.265 -0.876) 10.566 7.359 ( -8.900 -5.138 2.027) 10.474 7.582 ( -2.477 -1.430 -3.721) 4.693 7.788 ( -0.950 -0.548 -3.446) 3.616 7.839 ( -3.667 -2.117 -0.018) 4.234 8.145 ( 8.563 4.944 5.876) 11.502 8.443 ( -1.922 -1.109 0.125) 2.222 8.496 ( -0.909 -0.525 3.250) 3.415 8.502 ( -0.375 -0.216 2.908) 2.940 8.563 ( 0.707 0.408 4.169) 4.248 8.657 ( -0.028 -0.016 2.467) 2.467 8.691 ( -1.437 -0.830 2.183) 2.742 8.809 ( -2.652 -1.531 4.016) 5.051 8.868 ( -4.160 -2.402 4.548) 6.615 9.022 ( 0.372 0.215 2.738) 2.771 9.078 ( -2.565 -1.481 3.639) 4.692 9.350 ( 3.410 1.968 -9.616) 10.391 9.425 ( 1.439 0.831 0.838) 1.861 9.466 ( -1.414 -0.816 -0.672) 1.765 9.532 ( 2.777 1.603 0.169) 3.211 9.566 ( -0.080 -0.046 -0.867) 0.872 13.694 ( -1.466 -0.847 3.940) 4.289 13.701 ( -1.074 -0.620 5.500) 5.638 13.986 ( 2.265 1.308 6.992) 7.465 14.078 ( -1.622 -0.937 8.118) 8.332 14.141 ( -0.188 -0.109 5.433) 5.438 14.145 ( -2.249 -1.298 4.741) 5.406 16.265 ( -3.779 -2.182 -2.382) 4.972 16.300 ( -5.831 -3.366 -5.313) 8.577 16.520 ( -2.521 -1.456 22.260) 22.450 16.974 ( -1.046 -0.604 23.744) 23.775 17.399 ( 10.508 6.067 -19.356) 22.845 17.483 ( 8.488 4.900 -16.708) 19.370 17.558 ( 0.604 0.348 -2.381) 2.481 17.668 ( 0.572 0.330 -1.501) 1.640 17.694 ( 1.734 1.001 -0.428) 2.048 18.274 ( -5.399 -3.117 -21.413) 22.303 18.362 ( -7.136 -4.120 -25.348) 26.654 19.169 ( 5.855 3.380 -7.662) 10.218 ======================= Grid point 137 (34/57) ======================= q-point: ( 0.17 0.17 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 13.707 5.215 12.585) 19.325 1.606 ( 4.061 5.389 15.017) 16.463 1.896 ( -6.500 7.258 3.678) 10.414 2.001 ( -6.653 1.542 6.200) 9.224 2.112 ( 4.536 6.165 11.065) 13.454 2.249 ( -0.621 8.056 3.831) 8.942 2.295 ( 4.945 5.470 12.049) 14.126 2.569 ( 2.592 -9.646 6.999) 12.196 2.724 ( -2.780 -5.369 -2.907) 6.709 2.907 ( 2.882 -3.955 4.636) 6.742 3.010 ( 5.263 -0.431 -2.690) 5.926 3.136 ( 1.539 11.186 10.827) 15.643 3.255 ( -3.133 -2.394 4.538) 6.012 3.325 ( 1.878 2.632 3.065) 4.455 3.433 ( -0.074 1.458 7.233) 7.379 3.572 ( 4.643 -4.635 2.556) 7.041 3.681 ( -3.175 0.049 -0.053) 3.176 3.814 ( -9.480 3.508 -4.796) 11.188 3.838 ( 6.325 5.084 4.439) 9.249 4.162 ( -10.776 6.144 4.067) 13.054 4.211 ( 7.026 6.170 -7.574) 12.034 4.404 ( -0.199 -6.850 -6.945) 9.756 4.561 ( 6.205 1.410 1.155) 6.467 4.594 ( 1.121 -10.916 -9.713) 14.655 4.753 ( 2.224 -0.691 -0.940) 2.512 4.902 ( -1.153 -0.221 -7.709) 7.798 4.922 ( -3.793 1.054 -13.987) 14.531 5.380 ( -4.184 2.814 -2.238) 5.516 5.442 ( 1.005 -2.620 3.618) 4.579 5.487 ( 0.406 -1.108 1.310) 1.763 5.489 ( 0.284 -4.343 -0.491) 4.380 5.618 ( -0.481 -1.324 -4.787) 4.990 5.720 ( -1.029 0.565 -3.473) 3.666 5.924 ( 2.257 3.403 -3.945) 5.677 6.071 ( -4.955 -13.183 -2.168) 14.249 6.148 ( -3.256 -3.964 -3.011) 5.948 6.257 ( -1.972 -5.307 -2.043) 6.019 6.303 ( -6.736 -9.718 -3.376) 12.297 6.356 ( -5.420 -0.877 -6.109) 8.214 6.710 ( -8.833 6.443 -3.855) 11.592 6.822 ( 11.958 -5.184 -2.940) 13.361 7.114 ( -1.202 -2.624 -3.449) 4.497 7.393 ( 4.326 5.094 -0.077) 6.684 7.503 ( 2.506 12.339 1.027) 12.633 7.622 ( 2.512 1.117 -4.323) 5.123 7.805 ( 0.801 1.426 0.166) 1.644 7.887 ( 0.975 1.452 3.060) 3.525 8.066 ( 0.639 -5.647 2.076) 6.050 8.448 ( -2.101 0.931 2.328) 3.271 8.493 ( 1.139 3.584 0.958) 3.881 8.529 ( 0.674 -0.262 3.244) 3.324 8.575 ( 0.954 -0.495 4.759) 4.879 8.630 ( -0.135 -2.073 2.636) 3.356 8.696 ( -2.154 2.172 1.557) 3.432 8.826 ( -0.723 4.161 3.241) 5.324 8.948 ( 1.646 4.609 4.849) 6.890 9.068 ( 4.548 0.011 1.752) 4.874 9.128 ( 2.474 1.125 2.773) 3.883 9.280 ( -2.614 -3.348 -9.717) 10.605 9.403 ( -0.446 -1.679 0.762) 1.897 9.456 ( -2.150 -1.788 0.205) 2.803 9.485 ( -2.040 0.037 -1.230) 2.382 9.576 ( 1.286 -1.091 -1.612) 2.333 13.697 ( -0.313 2.305 3.057) 3.841 13.781 ( 5.688 0.927 6.038) 8.347 13.947 ( -1.783 -2.366 6.244) 6.911 14.063 ( -2.577 -0.164 10.160) 10.483 14.136 ( -0.846 2.714 4.128) 5.013 14.210 ( 3.172 1.424 4.226) 5.473 16.354 ( 4.101 4.887 -0.829) 6.433 16.406 ( 2.842 8.155 -4.812) 9.887 16.577 ( 2.960 2.855 17.966) 18.430 16.935 ( -5.522 0.061 19.350) 20.123 17.246 ( -2.904 -9.087 -8.740) 12.938 17.309 ( -5.680 -11.731 -12.004) 17.719 17.553 ( -0.162 0.145 -0.517) 0.561 17.664 ( -0.294 -0.378 -1.237) 1.326 17.695 ( 1.862 -2.105 -1.508) 3.190 18.324 ( -0.266 1.357 -24.527) 24.566 18.487 ( 3.629 9.979 -26.870) 28.892 19.071 ( -2.528 -6.635 -11.665) 13.656 ======================= Grid point 138 (35/57) ======================= q-point: ( 0.33 0.17 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( -1.244 3.460 7.694) 8.527 1.726 ( 2.288 5.259 10.619) 12.069 1.835 ( -3.764 5.435 5.410) 8.543 1.963 ( 3.326 5.194 13.166) 14.539 2.235 ( 3.455 1.719 13.105) 13.661 2.320 ( 2.370 0.996 6.501) 6.991 2.431 ( 4.732 1.684 11.810) 12.834 2.516 ( -5.600 -2.583 7.653) 9.829 2.588 ( 3.703 -9.272 -0.266) 9.987 2.869 ( 0.029 -10.715 2.793) 11.073 3.109 ( 1.396 2.102 1.784) 3.090 3.227 ( -2.185 6.528 6.738) 9.633 3.316 ( 3.383 12.049 -3.185) 12.914 3.353 ( -3.967 5.206 2.766) 7.105 3.453 ( 1.716 -1.023 1.666) 2.601 3.505 ( -7.375 -0.906 -0.034) 7.431 3.629 ( 0.423 -3.626 3.375) 4.971 3.815 ( 7.438 -0.004 -2.266) 7.776 3.953 ( 0.157 1.762 3.603) 4.014 4.026 ( 0.424 -0.936 -0.935) 1.389 4.271 ( -4.678 -10.760 -1.553) 11.835 4.320 ( 3.009 -4.943 -3.218) 6.622 4.612 ( 0.993 9.268 0.343) 9.328 4.685 ( 0.486 4.957 -10.208) 11.359 4.822 ( 0.614 0.021 -7.771) 7.796 4.844 ( 0.463 2.810 -9.107) 9.542 4.957 ( 3.039 0.813 -8.408) 8.977 5.250 ( -5.743 -2.914 -2.572) 6.935 5.401 ( -4.890 -4.805 -0.443) 6.870 5.431 ( 1.148 -4.862 -2.466) 5.571 5.533 ( -2.550 -1.468 -1.299) 3.216 5.573 ( 4.894 3.526 4.730) 7.666 5.692 ( -3.432 0.192 -1.566) 3.778 5.921 ( -1.157 -5.929 -1.461) 6.215 5.964 ( 0.931 0.533 -4.649) 4.771 6.083 ( -3.911 -1.482 -0.763) 4.251 6.125 ( 0.619 -0.354 -1.879) 2.010 6.210 ( -2.907 -3.858 -4.535) 6.626 6.306 ( 2.816 -3.844 -4.500) 6.554 6.657 ( -5.716 9.386 -4.401) 11.838 6.955 ( 6.921 -3.357 -3.596) 8.491 7.036 ( 0.180 -9.477 -3.370) 10.060 7.491 ( 1.428 4.184 0.124) 4.423 7.573 ( -3.023 6.492 -2.149) 7.476 7.684 ( -1.917 6.188 -3.632) 7.427 7.831 ( 0.559 -0.416 9.482) 9.507 7.940 ( 5.987 -1.581 1.383) 6.345 8.016 ( -2.346 -3.634 -1.602) 4.612 8.442 ( 0.314 0.755 2.529) 2.658 8.502 ( -0.289 0.113 2.327) 2.348 8.555 ( -1.087 -0.190 3.388) 3.564 8.598 ( 2.485 1.126 2.407) 3.638 8.635 ( 1.614 -0.381 3.295) 3.689 8.668 ( -1.045 -0.576 2.021) 2.346 8.874 ( 1.143 3.731 1.807) 4.301 9.004 ( 0.364 3.072 4.735) 5.656 9.092 ( -1.259 -3.758 -0.638) 4.014 9.171 ( 1.761 1.867 0.829) 2.697 9.253 ( 0.796 -0.117 -7.654) 7.696 9.373 ( -3.476 -1.571 1.037) 3.953 9.383 ( -0.068 -0.890 0.792) 1.193 9.470 ( -1.104 1.938 -1.799) 2.865 9.580 ( 1.172 -2.658 -2.289) 3.699 13.726 ( -0.029 3.629 2.176) 4.232 13.868 ( -3.164 -0.983 6.628) 7.410 13.897 ( 5.423 -2.717 4.270) 7.418 14.014 ( -1.616 -0.435 12.342) 12.454 14.154 ( -0.965 3.760 3.931) 5.525 14.262 ( 1.785 -0.941 3.211) 3.792 16.459 ( 1.999 2.113 4.257) 5.156 16.533 ( 2.504 6.364 -2.101) 7.154 16.660 ( 2.134 2.336 2.381) 3.960 16.850 ( -0.445 -1.633 17.862) 17.942 17.085 ( -4.883 -6.186 -7.167) 10.652 17.155 ( -2.522 -4.655 5.193) 7.416 17.554 ( 0.031 0.209 -0.853) 0.878 17.653 ( -0.637 0.355 -1.763) 1.908 17.693 ( -0.053 -1.621 -1.157) 1.992 18.321 ( 2.090 -3.384 -25.923) 26.227 18.638 ( 0.344 10.579 -26.800) 28.815 18.969 ( -1.376 -5.756 -17.679) 18.644 ======================= Grid point 139 (36/57) ======================= q-point: (-0.50 0.17 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( -13.624 8.825 7.652) 17.945 1.667 ( -3.549 0.121 11.392) 11.932 1.948 ( 5.037 1.534 12.951) 13.980 2.098 ( 0.865 -5.443 5.647) 7.891 2.188 ( -4.110 -0.165 13.526) 14.138 2.351 ( -3.504 -2.337 8.377) 9.376 2.378 ( 3.074 -1.011 5.265) 6.180 2.470 ( -1.407 -1.352 6.040) 6.348 2.671 ( 5.195 -7.831 2.002) 9.608 2.779 ( 3.702 2.141 4.938) 6.532 3.080 ( -8.614 3.638 -1.280) 9.438 3.218 ( -2.648 2.844 -2.553) 4.650 3.309 ( -4.996 1.665 8.658) 10.134 3.351 ( -2.180 3.105 3.354) 5.064 3.440 ( -0.227 5.617 8.797) 10.439 3.527 ( -3.445 0.124 2.376) 4.186 3.675 ( 4.805 -0.706 -0.963) 4.951 3.858 ( 4.465 -8.781 -3.245) 10.372 3.961 ( 1.323 -1.928 -2.243) 3.241 4.080 ( 0.153 -5.829 -1.006) 5.917 4.222 ( 12.371 2.585 -5.686) 13.859 4.307 ( 2.672 -3.782 2.433) 5.231 4.589 ( -14.334 6.309 -2.587) 15.874 4.645 ( -7.274 4.464 -7.219) 11.178 4.816 ( -4.561 -1.448 -0.829) 4.857 4.906 ( -0.160 -1.176 -8.600) 8.681 4.917 ( 2.038 -0.353 -14.526) 14.672 5.313 ( 6.593 5.627 -2.830) 9.118 5.322 ( 4.611 -2.838 -1.605) 5.647 5.445 ( 2.075 1.035 0.622) 2.401 5.495 ( 0.118 -0.989 1.067) 1.460 5.615 ( -3.039 -1.677 -1.357) 3.726 5.740 ( 6.655 -0.294 -0.078) 6.662 5.853 ( -0.333 2.084 -1.390) 2.527 5.970 ( 0.530 -0.652 -4.050) 4.136 6.100 ( 1.601 0.177 -2.585) 3.046 6.138 ( 2.930 0.406 -3.508) 4.589 6.193 ( 4.152 -0.168 -1.506) 4.420 6.331 ( 4.634 -5.017 -5.605) 8.835 6.696 ( -2.344 11.618 -3.786) 12.442 6.882 ( -3.571 -8.533 -3.715) 9.968 7.058 ( 6.621 -5.028 -3.325) 8.954 7.485 ( -5.218 2.120 -0.811) 5.690 7.603 ( 0.774 1.714 -2.148) 2.855 7.673 ( -7.552 7.538 -0.772) 10.698 7.836 ( 0.604 -0.816 8.555) 8.615 7.914 ( -2.054 -5.527 -1.129) 6.003 8.007 ( 1.656 0.853 0.710) 1.994 8.457 ( 0.875 -0.838 2.266) 2.570 8.506 ( -0.173 0.390 2.913) 2.944 8.546 ( 0.529 0.565 2.578) 2.692 8.596 ( -2.486 -1.040 2.669) 3.793 8.612 ( -1.166 0.438 3.840) 4.037 8.706 ( 3.102 -2.160 1.255) 3.983 8.898 ( -1.317 -1.115 1.870) 2.545 9.013 ( -2.556 2.784 2.081) 4.314 9.065 ( 1.214 -1.028 2.613) 3.059 9.148 ( -4.095 1.052 0.791) 4.301 9.252 ( -0.120 -0.553 -8.340) 8.360 9.368 ( 1.804 1.027 0.721) 2.198 9.397 ( 2.525 0.219 1.142) 2.779 9.487 ( 0.351 1.582 -2.084) 2.639 9.566 ( 0.570 -2.222 -2.007) 3.048 13.749 ( -2.117 1.578 1.639) 3.108 13.790 ( -2.859 1.277 4.767) 5.704 13.925 ( 1.454 -2.779 8.293) 8.866 14.035 ( 3.201 -0.652 10.964) 11.441 14.170 ( -1.429 2.615 4.103) 5.071 14.246 ( -1.393 -1.878 3.232) 3.989 16.445 ( -3.853 -0.094 3.064) 4.923 16.573 ( -5.843 0.411 -6.611) 8.833 16.620 ( -3.508 -0.184 13.867) 14.305 16.912 ( 7.311 -4.495 7.276) 11.251 17.087 ( 6.756 2.134 -1.874) 7.329 17.114 ( 2.105 1.940 4.076) 4.981 17.555 ( -0.075 0.011 -0.785) 0.789 17.656 ( -0.058 1.300 -2.330) 2.669 17.673 ( -0.411 -0.319 -1.678) 1.757 18.333 ( 3.064 -4.208 -24.676) 25.219 18.652 ( -8.240 4.383 -26.366) 27.969 18.955 ( 4.669 -1.049 -18.097) 18.719 ======================= Grid point 144 (37/57) ======================= q-point: ( 0.33 0.33 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 0.000 -0.000 11.918) 11.918 1.864 ( -2.492 -4.984 9.495) 11.010 1.864 ( 2.492 4.984 9.495) 11.010 2.060 ( -0.000 -0.000 4.053) 4.053 2.255 ( -1.521 -3.043 8.046) 8.736 2.255 ( 1.521 3.043 8.046) 8.736 2.473 ( -2.096 -4.193 10.893) 11.859 2.473 ( 2.096 4.193 10.893) 11.859 2.484 ( 0.000 -0.000 4.701) 4.701 2.744 ( -0.000 0.000 3.303) 3.303 3.114 ( -0.000 -0.000 1.090) 1.090 3.377 ( -1.455 -2.910 5.545) 6.429 3.377 ( 1.455 2.910 5.545) 6.429 3.456 ( -2.574 -5.149 1.929) 6.071 3.456 ( 2.574 5.149 1.929) 6.071 3.578 ( 0.000 0.000 -4.395) 4.395 3.632 ( -4.352 -8.703 -3.471) 10.331 3.632 ( 4.352 8.703 -3.471) 10.331 4.023 ( -1.720 -3.440 -0.897) 3.949 4.023 ( 1.720 3.440 -0.897) 3.949 4.069 ( -0.000 -0.000 -0.125) 0.125 4.276 ( -0.000 -0.000 4.209) 4.209 4.769 ( -1.033 -2.067 -5.770) 6.216 4.769 ( 1.033 2.067 -5.770) 6.216 4.865 ( -2.764 -5.528 -4.151) 7.445 4.865 ( 2.764 5.528 -4.151) 7.445 4.887 ( 0.000 -0.000 -16.715) 16.715 5.289 ( -1.770 -3.539 -1.628) 4.279 5.289 ( 1.770 3.539 -1.628) 4.279 5.339 ( -0.000 -0.000 -1.553) 1.553 5.549 ( -0.000 -0.000 -0.916) 0.916 5.647 ( -1.569 -3.138 1.061) 3.665 5.647 ( 1.569 3.138 1.061) 3.665 5.853 ( 0.000 -0.000 -0.198) 0.198 6.015 ( -2.031 -4.063 -4.835) 6.634 6.015 ( 2.031 4.063 -4.835) 6.634 6.150 ( -0.994 -1.987 -2.629) 3.442 6.150 ( 0.994 1.987 -2.629) 3.442 6.264 ( -0.000 -0.000 -1.832) 1.832 6.805 ( -0.000 -0.000 -4.023) 4.023 6.903 ( -1.723 -3.445 -3.790) 5.404 6.903 ( 1.723 3.445 -3.790) 5.404 7.568 ( -1.360 -2.721 -2.081) 3.686 7.568 ( 1.360 2.721 -2.081) 3.686 7.819 ( -0.000 -0.000 10.986) 10.986 7.876 ( -3.150 -6.300 -2.109) 7.353 7.876 ( 3.150 6.300 -2.109) 7.353 7.951 ( -0.000 0.000 2.156) 2.156 8.448 ( -0.000 -0.000 1.854) 1.854 8.525 ( -0.747 -1.494 2.672) 3.151 8.525 ( 0.747 1.494 2.672) 3.151 8.628 ( -0.000 0.000 4.245) 4.245 8.637 ( -0.875 -1.750 2.234) 2.970 8.637 ( 0.875 1.750 2.234) 2.970 8.914 ( 0.000 -0.000 0.120) 0.120 9.045 ( -0.221 -0.442 3.322) 3.359 9.045 ( 0.221 0.442 3.322) 3.359 9.199 ( -0.000 -0.000 -1.758) 1.758 9.254 ( -0.000 -0.000 -7.187) 7.187 9.364 ( -0.382 -0.763 0.785) 1.160 9.364 ( 0.382 0.763 0.785) 1.160 9.519 ( -1.213 -2.427 -2.036) 3.392 9.519 ( 1.213 2.427 -2.036) 3.392 13.795 ( 0.000 -0.000 -1.277) 1.277 13.851 ( -1.061 -2.122 6.145) 6.587 13.851 ( 1.061 2.122 6.145) 6.587 14.003 ( -0.000 -0.000 14.600) 14.600 14.223 ( -1.137 -2.275 3.197) 4.086 14.223 ( 1.137 2.275 3.197) 4.086 16.475 ( -0.000 -0.000 2.484) 2.484 16.671 ( -0.837 -1.673 4.938) 5.281 16.671 ( 0.837 1.673 4.938) 5.281 16.764 ( -0.000 -0.000 -1.032) 1.032 17.071 ( -1.229 -2.458 6.339) 6.909 17.071 ( 1.229 2.458 6.339) 6.909 17.556 ( -0.000 -0.000 -0.884) 0.884 17.669 ( -0.356 -0.712 -1.939) 2.096 17.669 ( 0.356 0.712 -1.939) 2.096 18.280 ( -0.000 -0.000 -26.559) 26.559 18.830 ( -3.588 -7.177 -22.867) 24.234 18.830 ( 3.588 7.177 -22.867) 24.234 ======================= Grid point 172 (38/57) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 0.000 0.000 18.916) 18.916 1.685 ( 0.000 0.000 18.916) 18.916 1.714 ( 0.000 -0.000 -7.288) 7.288 1.992 ( 0.000 -0.000 -0.315) 0.315 1.992 ( 0.000 0.000 -0.315) 0.315 2.160 ( 0.000 -0.000 9.591) 9.591 2.620 ( 0.000 0.000 20.012) 20.012 2.648 ( 0.000 -0.000 -9.778) 9.778 2.648 ( 0.000 0.000 -9.778) 9.778 3.000 ( 0.000 0.000 2.123) 2.123 3.000 ( 0.000 0.000 2.123) 2.123 3.456 ( 0.000 -0.000 3.428) 3.428 3.456 ( 0.000 0.000 3.428) 3.428 3.469 ( 0.000 0.000 30.037) 30.037 3.511 ( 0.000 0.000 2.816) 2.816 3.634 ( 0.000 -0.000 2.533) 2.533 3.634 ( -0.000 0.000 2.533) 2.533 3.734 ( 0.000 -0.000 -7.777) 7.777 3.783 ( 0.000 0.000 -0.207) 0.207 3.783 ( 0.000 0.000 -0.207) 0.207 4.313 ( 0.000 -0.000 -8.770) 8.770 4.313 ( -0.000 0.000 -8.770) 8.770 4.446 ( 0.000 -0.000 14.061) 14.061 4.621 ( 0.000 -0.000 -13.505) 13.505 4.621 ( 0.000 0.000 -13.505) 13.505 4.902 ( 0.000 -0.000 -1.320) 1.320 4.902 ( 0.000 0.000 -1.320) 1.320 5.172 ( 0.000 -0.000 -4.431) 4.431 5.371 ( 0.000 0.000 -13.669) 13.669 5.485 ( 0.000 -0.000 -3.550) 3.550 5.485 ( -0.000 0.000 -3.550) 3.550 5.701 ( 0.000 0.000 10.652) 10.652 5.735 ( 0.000 -0.000 -1.534) 1.534 5.735 ( 0.000 0.000 -1.534) 1.534 6.147 ( 0.000 -0.000 2.506) 2.506 6.308 ( 0.000 -0.000 -3.674) 3.674 6.308 ( 0.000 0.000 -3.674) 3.674 6.354 ( 0.000 -0.000 -8.891) 8.891 6.495 ( 0.000 0.000 -4.587) 4.587 6.959 ( 0.000 -0.000 0.465) 0.465 6.959 ( 0.000 0.000 0.465) 0.465 6.984 ( 0.000 -0.000 0.473) 0.473 6.984 ( 0.000 0.000 0.473) 0.473 7.228 ( 0.000 0.000 0.353) 0.353 7.439 ( 0.000 -0.000 -8.051) 8.051 7.745 ( 0.000 -0.000 1.965) 1.965 7.776 ( 0.000 0.000 -0.906) 0.906 8.357 ( 0.000 -0.000 3.384) 3.384 8.423 ( 0.000 -0.000 -3.496) 3.496 8.533 ( 0.000 -0.000 3.023) 3.023 8.533 ( 0.000 0.000 3.023) 3.023 8.663 ( 0.000 -0.000 3.314) 3.314 8.663 ( 0.000 0.000 3.314) 3.314 8.756 ( 0.000 0.000 1.753) 1.753 8.891 ( 0.000 -0.000 4.600) 4.600 8.891 ( -0.000 0.000 4.600) 4.600 9.078 ( 0.000 0.000 1.278) 1.278 9.078 ( -0.000 0.000 1.278) 1.278 9.197 ( 0.000 0.000 -8.574) 8.574 9.466 ( 0.000 -0.000 0.956) 0.956 9.466 ( 0.000 0.000 0.956) 0.956 9.554 ( 0.000 0.000 -0.743) 0.743 9.554 ( 0.000 0.000 -0.743) 0.743 13.773 ( 0.000 -0.000 4.099) 4.099 13.773 ( -0.000 -0.000 4.099) 4.099 14.141 ( 0.000 0.000 3.720) 3.720 14.141 ( 0.000 0.000 3.720) 3.720 14.260 ( 0.000 -0.000 7.123) 7.123 14.260 ( 0.000 0.000 7.123) 7.123 16.178 ( 0.000 -0.000 -0.492) 0.492 16.178 ( 0.000 0.000 -0.492) 0.492 16.892 ( 0.000 0.000 16.620) 16.620 17.114 ( 0.000 -0.000 -21.238) 21.238 17.114 ( 0.000 -0.000 -21.238) 21.238 17.370 ( 0.000 -0.000 14.221) 14.221 17.552 ( 0.000 -0.000 0.598) 0.598 17.647 ( 0.000 -0.000 -1.300) 1.300 17.774 ( 0.000 0.000 6.049) 6.049 17.843 ( 0.000 -0.000 -17.409) 17.409 17.843 ( 0.000 0.000 -17.409) 17.409 19.122 ( 0.000 -0.000 -6.088) 6.088 ======================= Grid point 173 (39/57) ======================= q-point: ( 0.17 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 4.663 2.692 16.207) 17.078 1.710 ( 1.004 0.580 3.697) 3.875 1.901 ( 5.776 3.335 11.286) 13.109 1.998 ( 9.833 5.677 0.880) 11.389 2.088 ( 3.153 1.820 4.286) 5.623 2.231 ( 6.570 3.793 5.738) 9.512 2.567 ( -2.497 -1.441 2.394) 3.748 2.661 ( 0.589 0.340 -4.444) 4.495 2.684 ( 1.287 0.743 4.268) 4.519 2.967 ( -1.069 -0.617 2.221) 2.542 3.022 ( 1.257 0.726 0.178) 1.462 3.376 ( -4.936 -2.850 5.059) 7.621 3.412 ( -4.651 -2.685 12.975) 14.043 3.420 ( -2.679 -1.547 4.483) 5.447 3.509 ( 2.849 1.645 11.388) 11.854 3.636 ( 2.102 1.214 1.140) 2.682 3.694 ( -6.917 -3.994 -2.547) 8.384 3.787 ( 1.737 1.003 2.281) 3.037 3.817 ( 9.372 5.411 2.454) 11.097 3.878 ( 8.140 4.699 -5.680) 10.982 4.214 ( -7.590 -4.382 -1.871) 8.962 4.301 ( 0.449 0.259 -7.814) 7.831 4.502 ( 2.872 1.658 0.030) 3.316 4.573 ( -7.174 -4.142 -14.487) 16.688 4.621 ( 1.275 0.736 -8.419) 8.547 4.801 ( -2.954 -1.705 -0.873) 3.521 4.846 ( -3.689 -2.130 -2.371) 4.875 5.257 ( 3.329 1.922 -2.449) 4.558 5.397 ( 0.360 0.208 -7.904) 7.915 5.468 ( 0.557 0.322 -6.157) 6.191 5.495 ( 0.171 0.099 -3.816) 3.821 5.674 ( -2.650 -1.530 7.571) 8.166 5.700 ( -0.504 -0.291 1.925) 2.011 5.802 ( 3.852 2.224 -2.950) 5.337 6.149 ( -0.022 -0.013 2.530) 2.530 6.229 ( -6.262 -3.615 -5.822) 9.283 6.231 ( -4.153 -2.398 -1.777) 5.114 6.355 ( -5.358 -3.093 -2.050) 6.517 6.434 ( -2.937 -1.696 -5.773) 6.696 6.625 ( -15.390 -8.885 0.785) 17.788 6.812 ( 1.031 0.595 -3.330) 3.537 7.136 ( 3.161 1.825 -0.695) 3.715 7.246 ( 7.868 4.543 -0.423) 9.095 7.344 ( 7.593 4.384 2.782) 9.198 7.456 ( 1.532 0.885 -8.555) 8.736 7.776 ( 3.205 1.850 1.151) 3.876 7.839 ( 5.198 3.001 0.148) 6.003 8.261 ( -7.212 -4.164 2.920) 8.824 8.423 ( 2.282 1.318 -1.445) 3.005 8.506 ( -1.016 -0.587 3.435) 3.630 8.586 ( 0.957 0.553 2.166) 2.432 8.664 ( 1.073 0.620 3.572) 3.781 8.694 ( 1.237 0.714 2.925) 3.255 8.728 ( -2.097 -1.211 1.860) 3.053 8.851 ( -0.995 -0.575 3.658) 3.835 8.986 ( 4.710 2.719 5.208) 7.530 9.089 ( 1.858 1.073 -0.838) 2.304 9.118 ( 2.267 1.309 1.792) 3.173 9.156 ( -3.212 -1.854 -7.991) 8.810 9.454 ( -0.679 -0.392 0.405) 0.882 9.455 ( -1.198 -0.692 1.119) 1.779 9.516 ( -2.889 -1.668 -0.628) 3.395 9.560 ( 0.264 0.153 -1.042) 1.086 13.751 ( -0.674 -0.389 3.797) 3.876 13.842 ( 4.844 2.797 3.641) 6.674 14.115 ( -1.965 -1.134 6.666) 7.042 14.165 ( 1.011 0.584 3.152) 3.361 14.259 ( -0.292 -0.168 8.481) 8.488 14.267 ( 1.211 0.699 3.930) 4.172 16.216 ( 3.217 1.857 -1.239) 3.916 16.218 ( 3.511 2.027 -2.922) 4.997 16.839 ( -4.767 -2.752 5.084) 7.493 17.075 ( -4.179 -2.413 -19.863) 20.441 17.131 ( 2.959 1.709 -1.869) 3.895 17.376 ( -0.413 -0.238 11.962) 11.971 17.550 ( -0.521 -0.301 0.155) 0.621 17.649 ( 0.269 0.155 -1.225) 1.264 17.739 ( -0.524 -0.303 0.515) 0.794 17.862 ( 2.338 1.350 -18.870) 19.062 17.897 ( 1.946 1.124 -14.469) 14.643 19.046 ( -6.015 -3.473 -5.629) 8.940 ======================= Grid point 174 (40/57) ======================= q-point: ( 0.33 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( -2.202 -1.271 3.928) 4.679 1.821 ( 4.150 2.396 8.878) 10.089 2.022 ( 6.462 3.731 15.925) 17.586 2.157 ( 3.531 2.038 11.028) 11.757 2.347 ( 14.845 8.571 5.281) 17.937 2.403 ( 7.461 4.307 8.485) 12.092 2.506 ( -3.052 -1.762 -6.870) 7.721 2.661 ( -1.313 -0.758 1.197) 1.932 2.703 ( 1.257 0.726 8.987) 9.104 2.993 ( 3.946 2.278 -2.150) 5.039 3.025 ( -2.314 -1.336 -0.132) 2.676 3.298 ( -0.945 -0.546 0.380) 1.156 3.319 ( -2.491 -1.438 7.354) 7.896 3.386 ( -3.200 -1.847 8.288) 9.075 3.422 ( -11.938 -6.892 -4.031) 14.362 3.632 ( 6.851 3.956 7.844) 11.140 3.686 ( 1.580 0.912 0.671) 1.944 3.794 ( -0.644 -0.372 2.765) 2.863 4.014 ( 6.115 3.530 0.766) 7.102 4.027 ( -4.168 -2.406 0.590) 4.849 4.119 ( 7.264 4.194 -8.179) 11.715 4.357 ( -0.495 -0.286 -4.216) 4.254 4.374 ( -2.115 -1.221 -13.537) 13.755 4.517 ( -1.622 -0.936 -4.674) 5.035 4.623 ( 0.738 0.426 -10.397) 10.431 4.722 ( -7.375 -4.258 -3.888) 9.362 4.869 ( 6.178 3.567 1.794) 7.356 5.250 ( -4.317 -2.492 -2.134) 5.422 5.383 ( -1.197 -0.691 -4.199) 4.421 5.475 ( -2.224 -1.284 -1.366) 2.909 5.479 ( -0.782 -0.451 -6.679) 6.740 5.622 ( -0.766 -0.442 1.789) 1.995 5.710 ( 1.420 0.820 5.381) 5.625 5.881 ( 1.502 0.867 -3.096) 3.549 6.036 ( -7.354 -4.246 -1.327) 8.595 6.114 ( -2.751 -1.588 2.026) 3.768 6.140 ( -2.986 -1.724 1.685) 3.838 6.235 ( -4.541 -2.622 -1.254) 5.391 6.372 ( -4.367 -2.521 -0.422) 5.060 6.384 ( -1.426 -0.823 -6.803) 6.999 6.888 ( 2.974 1.717 -4.837) 5.932 7.172 ( 0.506 0.292 -1.490) 1.600 7.346 ( 1.568 0.905 -1.295) 2.226 7.476 ( 4.003 2.311 4.254) 6.282 7.499 ( 1.550 0.895 -8.533) 8.719 7.886 ( 4.805 2.774 -1.359) 5.713 7.980 ( 5.690 3.285 1.902) 6.840 8.101 ( -5.699 -3.290 4.835) 8.166 8.494 ( 0.120 0.069 3.134) 3.137 8.511 ( 4.400 2.540 -0.297) 5.089 8.582 ( -0.358 -0.207 2.199) 2.237 8.667 ( -1.387 -0.801 2.940) 3.348 8.704 ( 0.870 0.502 2.559) 2.749 8.711 ( 0.027 0.016 2.988) 2.988 8.852 ( 1.144 0.660 1.781) 2.217 9.031 ( -5.571 -3.217 -8.442) 10.614 9.068 ( 2.106 1.216 5.488) 6.003 9.172 ( 2.893 1.670 -1.949) 3.868 9.179 ( 2.683 1.549 1.735) 3.550 9.419 ( -1.890 -1.091 0.632) 2.272 9.431 ( -3.743 -2.161 0.587) 4.362 9.436 ( -0.584 -0.337 -0.131) 0.687 9.564 ( -0.028 -0.016 -1.889) 1.889 13.745 ( 0.167 0.096 2.932) 2.938 13.953 ( 1.711 0.988 0.649) 2.080 14.062 ( 0.246 0.142 9.935) 9.939 14.189 ( 0.941 0.543 3.705) 3.861 14.241 ( -1.233 -0.712 9.898) 10.000 14.315 ( 2.304 1.330 2.472) 3.632 16.311 ( 4.368 2.522 -4.487) 6.750 16.341 ( 6.826 3.941 -5.985) 9.897 16.695 ( -6.839 -3.948 -1.436) 8.026 16.949 ( -5.782 -3.338 -13.956) 15.471 17.239 ( 5.646 3.259 11.067) 12.844 17.308 ( -5.176 -2.989 7.244) 9.391 17.536 ( -0.314 -0.181 -0.947) 1.014 17.638 ( -1.200 -0.693 -0.725) 1.564 17.742 ( -1.028 -0.593 2.996) 3.222 17.927 ( 2.729 1.575 -23.003) 23.218 17.979 ( 6.329 3.654 -13.927) 15.728 18.875 ( -7.830 -4.521 -5.793) 10.739 ======================= Grid point 175 (41/57) ======================= q-point: (-0.50 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( -2.002 -1.156 9.056) 9.347 1.867 ( 0.369 0.213 7.696) 7.707 2.161 ( 4.485 2.589 12.700) 13.716 2.252 ( 4.406 2.544 11.180) 12.283 2.389 ( -5.486 -3.168 -8.788) 10.833 2.549 ( -5.032 -2.905 11.549) 12.928 2.557 ( 0.933 0.538 5.827) 5.926 2.586 ( 4.080 2.356 13.898) 14.675 2.777 ( 3.431 1.981 4.881) 6.286 2.933 ( -4.253 -2.456 -2.088) 5.337 2.957 ( -13.871 -8.008 -2.164) 16.163 3.226 ( 8.435 4.870 -2.895) 10.161 3.278 ( -0.198 -0.115 1.111) 1.134 3.360 ( 4.949 2.857 1.478) 5.902 3.463 ( 3.966 2.290 2.498) 5.216 3.630 ( -4.791 -2.766 8.077) 9.789 3.707 ( 0.959 0.554 1.841) 2.149 3.920 ( 8.651 4.995 -1.525) 10.105 3.932 ( -1.976 -1.141 -0.769) 2.408 4.080 ( -0.214 -0.123 -0.891) 0.925 4.203 ( -7.372 -4.256 -8.452) 11.996 4.222 ( -0.574 -0.331 -9.187) 9.210 4.483 ( -1.755 -1.013 -2.722) 3.394 4.501 ( -0.956 -0.552 2.011) 2.294 4.593 ( 3.980 2.298 -11.208) 12.113 4.662 ( 2.244 1.295 -11.678) 11.962 4.940 ( -4.240 -2.448 0.710) 4.947 5.161 ( 2.601 1.501 -2.785) 4.096 5.322 ( -2.759 -1.593 -2.526) 4.066 5.467 ( 0.556 0.321 -4.996) 5.037 5.468 ( 2.936 1.695 2.999) 4.526 5.610 ( -1.721 -0.994 -1.524) 2.505 5.771 ( 4.224 2.438 5.069) 7.034 5.821 ( -5.252 -3.032 -1.163) 6.175 5.944 ( -1.482 -0.855 -1.204) 2.092 6.111 ( 1.067 0.616 3.691) 3.891 6.132 ( 3.570 2.061 -0.794) 4.198 6.134 ( -3.330 -1.923 -0.155) 3.849 6.374 ( 2.554 1.475 -2.495) 3.863 6.377 ( 0.773 0.446 -6.478) 6.539 6.899 ( -2.085 -1.204 -3.826) 4.521 7.169 ( -0.661 -0.382 -1.332) 1.535 7.355 ( -0.383 -0.221 -1.417) 1.484 7.505 ( -0.410 -0.237 -6.353) 6.371 7.569 ( 3.468 2.002 1.926) 4.444 7.902 ( -3.731 -2.154 -5.228) 6.774 8.046 ( 0.871 0.503 9.834) 9.886 8.055 ( 0.184 0.106 2.514) 2.523 8.510 ( 1.123 0.648 2.428) 2.753 8.552 ( 0.676 0.390 2.470) 2.590 8.591 ( -1.384 -0.799 1.431) 2.146 8.662 ( 0.126 0.073 2.191) 2.196 8.694 ( -1.306 -0.754 3.461) 3.775 8.737 ( 2.122 1.225 1.218) 2.737 8.899 ( 2.639 1.524 0.116) 3.049 8.928 ( -1.623 -0.937 -8.059) 8.274 9.085 ( -0.697 -0.402 2.169) 2.313 9.199 ( -2.192 -1.266 1.771) 3.089 9.207 ( 0.247 0.142 0.541) 0.612 9.369 ( 0.031 0.018 0.630) 0.631 9.406 ( 0.687 0.397 1.154) 1.401 9.441 ( 1.004 0.579 -0.651) 1.329 9.556 ( -0.697 -0.403 -2.238) 2.379 13.758 ( 0.911 0.526 2.148) 2.392 13.889 ( -3.914 -2.260 3.019) 5.435 14.161 ( 5.059 2.921 7.005) 9.122 14.185 ( -1.734 -1.001 8.024) 8.270 14.228 ( 0.667 0.385 6.974) 7.017 14.340 ( -0.681 -0.393 2.974) 3.076 16.377 ( 0.280 0.162 -8.167) 8.173 16.459 ( -1.955 -1.129 -5.526) 5.970 16.595 ( 2.956 1.707 -5.435) 6.418 16.857 ( -1.018 -0.588 -8.640) 8.720 17.189 ( -3.531 -2.039 4.687) 6.213 17.360 ( 3.880 2.240 14.904) 15.563 17.536 ( 0.300 0.173 -0.755) 0.831 17.604 ( -1.488 -0.859 -1.172) 2.080 17.689 ( -2.735 -1.579 1.877) 3.673 17.969 ( 0.662 0.382 -25.277) 25.288 18.130 ( 3.890 2.246 -9.605) 10.604 18.744 ( -1.511 -0.872 -6.645) 6.870 ======================= Grid point 177 (42/57) ======================= q-point: (-0.33 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( -0.864 -0.499 14.043) 14.078 1.869 ( 0.141 0.082 11.293) 11.294 2.167 ( -6.349 -3.666 -6.922) 10.083 2.222 ( -8.726 -5.038 5.501) 11.480 2.242 ( -9.869 -5.698 8.137) 14.002 2.367 ( -5.098 -2.943 9.811) 11.441 2.557 ( -3.304 -1.908 6.372) 7.427 2.572 ( 0.756 0.436 2.673) 2.812 2.715 ( -0.581 -0.336 4.560) 4.609 2.906 ( 1.848 1.067 0.250) 2.148 2.921 ( 3.913 2.259 3.714) 5.849 3.288 ( 1.255 0.724 -0.045) 1.450 3.399 ( 3.359 1.939 5.715) 6.907 3.486 ( 3.772 2.178 3.331) 5.483 3.531 ( 3.527 2.036 -0.133) 4.074 3.535 ( -2.753 -1.589 11.095) 11.542 3.737 ( -0.001 -0.001 -0.707) 0.707 3.928 ( -10.511 -6.069 3.306) 12.579 3.965 ( 0.960 0.554 -4.872) 4.997 3.983 ( -4.601 -2.656 -1.549) 5.534 4.168 ( 0.457 0.264 -8.538) 8.555 4.182 ( 6.895 3.981 -11.668) 14.125 4.430 ( -1.212 -0.700 -0.929) 1.680 4.474 ( 0.801 0.462 -2.658) 2.815 4.697 ( 0.374 0.216 -12.833) 12.840 4.732 ( 4.410 2.546 -5.638) 7.598 4.786 ( -5.512 -3.182 3.114) 7.085 5.315 ( 7.082 4.089 -3.737) 8.991 5.347 ( 4.634 2.675 -3.225) 6.248 5.478 ( -0.571 -0.330 -6.870) 6.902 5.509 ( -6.070 -3.505 -0.334) 7.018 5.581 ( 4.517 2.608 5.684) 7.714 5.715 ( -2.701 -1.560 -0.052) 3.120 5.885 ( -3.299 -1.905 -0.997) 3.938 5.941 ( 9.547 5.512 -1.320) 11.102 6.144 ( 1.024 0.591 3.343) 3.546 6.148 ( 5.336 3.081 -0.071) 6.162 6.243 ( 5.028 2.903 -2.085) 6.168 6.409 ( 1.595 0.921 -5.194) 5.510 6.465 ( 5.864 3.386 -3.194) 7.487 6.812 ( -4.522 -2.611 -3.147) 6.096 7.146 ( -1.181 -0.682 -0.788) 1.575 7.328 ( -2.366 -1.366 -1.023) 2.918 7.483 ( -1.321 -0.763 -7.757) 7.906 7.596 ( -3.148 -1.818 4.258) 5.598 7.799 ( -3.485 -2.012 -3.964) 5.649 7.985 ( -5.723 -3.304 1.750) 6.836 8.097 ( 4.090 2.361 7.269) 8.668 8.506 ( -4.177 -2.411 -0.401) 4.839 8.536 ( 0.932 0.538 1.845) 2.136 8.587 ( 0.340 0.196 2.551) 2.581 8.661 ( 1.373 0.793 2.663) 3.099 8.663 ( -1.095 -0.632 4.166) 4.354 8.752 ( -0.782 -0.451 0.554) 1.059 8.937 ( -0.773 -0.446 0.547) 1.047 8.957 ( 1.813 1.047 -0.307) 2.116 9.080 ( 2.108 1.217 -5.919) 6.400 9.110 ( -4.082 -2.357 3.247) 5.724 9.194 ( -1.488 -0.859 2.315) 2.883 9.397 ( 1.744 1.007 0.465) 2.067 9.461 ( 3.368 1.944 0.487) 3.919 9.467 ( 0.824 0.476 -0.615) 1.133 9.540 ( -0.334 -0.193 -1.718) 1.761 13.781 ( 0.870 0.502 2.090) 2.319 13.818 ( -2.165 -1.250 4.322) 4.993 14.141 ( -1.600 -0.924 8.687) 8.881 14.244 ( 1.585 0.915 6.196) 6.461 14.246 ( 0.683 0.394 5.900) 5.952 14.284 ( -3.461 -1.998 3.076) 5.043 16.318 ( -4.379 -2.528 -6.302) 8.080 16.320 ( -6.455 -3.727 -5.150) 9.059 16.746 ( 6.597 3.809 -3.789) 8.508 16.912 ( 4.867 2.810 -10.625) 12.019 17.162 ( 0.261 0.151 6.103) 6.110 17.400 ( -0.229 -0.132 13.409) 13.412 17.550 ( 0.773 0.446 -0.337) 0.954 17.585 ( 0.253 0.146 -2.391) 2.409 17.651 ( -0.057 -0.033 -0.703) 0.706 17.954 ( -1.863 -1.076 -24.340) 24.435 18.089 ( -6.084 -3.512 -10.143) 12.338 18.846 ( 8.543 4.932 -5.345) 11.219 ======================= Grid point 178 (43/57) ======================= q-point: (-0.17 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 1.311 0.757 16.518) 16.587 1.842 ( -5.070 -2.927 16.861) 17.849 1.880 ( -12.049 -6.956 -5.510) 14.964 1.996 ( -6.181 -3.569 4.216) 8.290 2.091 ( -4.835 -2.791 -0.876) 5.651 2.222 ( -5.553 -3.206 8.849) 10.928 2.568 ( 2.458 1.419 7.583) 8.097 2.629 ( 1.931 1.115 -7.210) 7.547 2.697 ( -1.757 -1.014 4.581) 5.010 2.961 ( 2.260 1.305 2.008) 3.293 2.992 ( 1.853 1.070 1.847) 2.826 3.358 ( 5.123 2.958 4.029) 7.157 3.423 ( 0.976 0.564 4.837) 4.966 3.477 ( -0.941 -0.543 20.885) 20.913 3.524 ( -1.162 -0.671 1.430) 1.961 3.635 ( 2.864 1.653 2.238) 3.993 3.724 ( -6.471 -3.736 3.126) 8.100 3.730 ( 1.144 0.660 -0.813) 1.551 3.843 ( -7.419 -4.283 -6.273) 10.618 3.864 ( -4.906 -2.833 0.817) 5.724 4.256 ( 3.025 1.747 -8.541) 9.227 4.305 ( 2.364 1.365 -8.427) 8.858 4.454 ( 1.026 0.592 7.569) 7.661 4.537 ( 4.210 2.430 -11.269) 12.273 4.683 ( -2.135 -1.233 -12.332) 12.575 4.771 ( 5.938 3.428 -1.501) 7.018 4.824 ( 4.433 2.559 -2.042) 5.511 5.316 ( -8.626 -4.980 -2.642) 10.305 5.416 ( -2.428 -1.402 -8.891) 9.323 5.445 ( 2.920 1.686 -3.149) 4.613 5.465 ( 2.445 1.412 -5.638) 6.306 5.667 ( 2.784 1.607 8.681) 9.257 5.705 ( 0.948 0.547 -0.408) 1.168 5.795 ( -3.514 -2.029 -1.037) 4.188 6.150 ( -0.206 -0.119 2.600) 2.611 6.158 ( 7.851 4.533 -4.148) 9.970 6.321 ( 1.304 0.753 -3.755) 4.045 6.352 ( 7.790 4.498 -3.464) 9.640 6.434 ( 1.386 0.800 -4.779) 5.040 6.672 ( 11.600 6.697 -1.341) 13.461 6.761 ( 2.636 1.522 -1.297) 3.309 7.120 ( -1.217 -0.703 -0.025) 1.406 7.214 ( -8.158 -4.710 -0.030) 9.420 7.404 ( -11.411 -6.588 1.448) 13.256 7.453 ( -1.112 -0.642 -7.898) 8.002 7.758 ( -0.953 -0.550 0.668) 1.287 7.840 ( -5.348 -3.088 0.083) 6.176 8.245 ( 7.821 4.516 4.155) 9.941 8.426 ( -2.244 -1.296 -1.769) 3.138 8.549 ( 0.009 0.005 2.026) 2.026 8.566 ( -1.702 -0.983 3.015) 3.599 8.649 ( -0.067 -0.039 4.146) 4.146 8.702 ( -0.675 -0.390 2.186) 2.321 8.731 ( 0.966 0.558 1.635) 1.979 8.890 ( -1.795 -1.036 4.163) 4.650 8.951 ( -2.338 -1.350 3.254) 4.228 9.061 ( 0.063 0.036 1.491) 1.493 9.131 ( -2.225 -1.285 0.446) 2.608 9.162 ( 2.229 1.287 -7.153) 7.602 9.440 ( 1.689 0.975 0.734) 2.084 9.472 ( -0.179 -0.104 0.573) 0.609 9.530 ( 2.232 1.289 -0.346) 2.601 9.545 ( 0.501 0.289 -1.173) 1.308 13.781 ( -1.193 -0.689 4.443) 4.652 13.790 ( -0.260 -0.150 3.207) 3.221 14.123 ( 0.146 0.084 6.214) 6.216 14.190 ( -3.231 -1.866 3.575) 5.168 14.256 ( 0.224 0.129 6.156) 6.162 14.264 ( -0.177 -0.102 6.289) 6.293 16.210 ( -2.925 -1.689 -2.057) 3.954 16.220 ( -3.390 -1.957 -2.452) 4.620 16.858 ( 2.959 1.708 6.392) 7.248 17.036 ( 5.022 2.900 -16.577) 17.562 17.151 ( -1.471 -0.849 -7.268) 7.464 17.382 ( -0.835 -0.482 13.198) 13.233 17.556 ( -0.180 -0.104 0.770) 0.797 17.629 ( 2.119 1.224 -2.944) 3.828 17.687 ( 3.724 2.150 -1.700) 4.624 17.894 ( -2.930 -1.692 -20.768) 21.042 17.931 ( -6.343 -3.662 -9.652) 12.116 19.040 ( 6.742 3.892 -5.524) 9.546 ======================= Grid point 180 (44/57) ======================= q-point: ( 0.17 0.17 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 8.779 1.966 12.647) 15.520 1.875 ( -4.320 7.420 5.886) 10.410 1.925 ( -0.563 2.865 7.651) 8.189 2.171 ( 1.771 6.172 8.380) 10.557 2.237 ( 9.475 13.733 3.837) 17.120 2.344 ( 4.955 6.002 6.812) 10.342 2.533 ( -1.396 -0.539 -1.114) 1.866 2.622 ( 2.542 -3.334 3.090) 5.209 2.700 ( -0.889 0.072 6.110) 6.174 2.947 ( 1.808 -1.025 0.888) 2.260 2.994 ( 2.299 -3.584 0.464) 4.283 3.298 ( -1.767 -3.951 4.025) 5.911 3.361 ( -2.571 1.275 1.851) 3.415 3.489 ( -2.752 3.509 11.540) 12.372 3.540 ( 1.121 0.688 4.681) 4.863 3.609 ( -3.770 -3.550 1.487) 5.387 3.677 ( -3.168 1.363 0.517) 3.487 3.747 ( -0.844 -1.149 -1.501) 2.070 3.903 ( 4.140 4.338 1.740) 6.244 4.069 ( 4.985 2.466 -5.430) 7.773 4.173 ( -5.000 4.502 -3.184) 7.443 4.262 ( 4.683 -2.643 -6.305) 8.287 4.397 ( -3.573 -8.549 -8.596) 12.638 4.532 ( 2.018 0.983 -4.851) 5.345 4.651 ( -3.434 0.383 -11.387) 11.899 4.745 ( -0.555 -2.993 -2.425) 3.891 4.819 ( 3.691 1.553 1.127) 4.160 5.312 ( -4.724 -1.109 -3.753) 6.134 5.400 ( -1.143 -1.644 -3.432) 3.973 5.440 ( 0.435 -1.988 -4.470) 4.911 5.501 ( 1.851 2.541 -4.952) 5.866 5.624 ( -0.597 -3.295 6.552) 7.358 5.693 ( 0.174 0.539 1.072) 1.212 5.868 ( 2.318 3.751 -1.952) 4.822 6.040 ( -2.087 -10.436 -1.555) 10.756 6.140 ( -1.750 -1.715 2.670) 3.624 6.228 ( -2.088 -10.807 -2.257) 11.236 6.246 ( -8.996 -1.523 -1.764) 9.293 6.275 ( -1.939 -3.681 -2.538) 4.874 6.642 ( -8.452 5.519 -2.864) 10.493 6.756 ( 9.693 -4.505 -3.470) 11.238 7.056 ( -1.957 -3.745 -2.326) 4.824 7.417 ( 6.537 4.292 2.180) 8.119 7.475 ( 0.390 2.266 -7.795) 8.127 7.530 ( -0.010 12.374 0.387) 12.380 7.796 ( 4.332 0.020 -1.165) 4.486 7.940 ( 3.019 5.506 1.576) 6.474 8.135 ( -2.940 -6.088 4.986) 8.401 8.474 ( 1.497 3.058 -0.122) 3.407 8.520 ( -1.072 1.276 1.702) 2.382 8.591 ( 0.115 0.486 2.720) 2.765 8.662 ( 0.078 -1.461 3.684) 3.964 8.686 ( 0.661 -0.929 2.916) 3.131 8.727 ( -1.000 1.113 1.550) 2.155 8.879 ( -1.829 2.486 2.093) 3.729 9.041 ( 4.686 1.829 3.570) 6.168 9.076 ( -1.747 -1.731 -4.537) 5.161 9.094 ( 0.504 -1.794 -2.756) 3.327 9.185 ( 1.543 3.066 1.694) 3.828 9.418 ( -0.213 -1.967 0.672) 2.089 9.456 ( -1.837 -0.807 -0.138) 2.011 9.478 ( -2.500 -1.562 -0.092) 2.950 9.545 ( 0.682 -1.443 -1.460) 2.163 13.758 ( -1.039 0.826 2.873) 3.165 13.874 ( 5.889 0.253 3.363) 6.787 14.092 ( -3.501 -0.684 7.868) 8.638 14.212 ( -1.051 3.198 3.535) 4.881 14.264 ( -0.059 0.630 9.281) 9.302 14.283 ( 2.161 0.720 2.962) 3.736 16.282 ( 2.842 4.817 -3.685) 6.698 16.299 ( 3.806 5.722 -5.436) 8.762 16.772 ( -4.908 -3.936 -0.589) 6.319 16.950 ( -2.221 -7.910 -14.082) 16.304 17.186 ( 3.038 1.452 6.986) 7.755 17.366 ( -3.424 -0.655 9.429) 10.053 17.544 ( -0.936 -0.387 -0.821) 1.304 17.631 ( 2.543 -2.259 -2.821) 4.419 17.660 ( 0.827 -2.761 -1.976) 3.495 17.926 ( -0.216 1.426 -14.116) 14.190 18.027 ( 1.845 11.403 -16.500) 20.142 18.908 ( -4.380 -9.653 -5.473) 11.930 ======================= Grid point 181 (45/57) ======================= q-point: ( 0.33 0.17 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( -8.382 11.371 5.644) 15.212 1.858 ( 1.270 1.332 5.875) 6.157 2.050 ( 10.997 0.784 12.820) 16.909 2.219 ( 0.203 1.311 11.977) 12.051 2.394 ( -0.856 -4.332 -1.396) 4.631 2.466 ( 5.310 0.861 9.604) 11.007 2.567 ( 1.917 5.570 6.260) 8.596 2.658 ( -2.865 1.582 6.409) 7.197 2.697 ( 5.567 -0.235 9.766) 11.244 2.915 ( -2.599 -7.573 1.820) 8.211 3.063 ( 6.671 6.040 -5.846) 10.732 3.236 ( -5.960 -3.206 1.682) 6.973 3.342 ( -6.228 2.708 -5.038) 8.456 3.417 ( -3.445 5.641 2.899) 7.217 3.453 ( -4.032 4.275 4.576) 7.448 3.587 ( 3.338 -3.004 2.489) 5.134 3.697 ( 2.418 -4.318 2.259) 5.440 3.803 ( 7.388 -1.465 2.190) 7.844 3.941 ( 1.633 -4.447 -5.049) 6.923 3.981 ( -4.062 -1.257 -0.237) 4.259 4.183 ( -1.919 -10.956 -7.194) 13.246 4.302 ( 1.123 6.864 -0.715) 6.992 4.474 ( 6.362 8.224 -8.049) 13.149 4.585 ( 0.501 2.930 -6.610) 7.247 4.602 ( -3.208 2.922 -7.242) 8.443 4.663 ( -3.196 -1.773 -8.015) 8.809 4.919 ( 3.548 -0.276 0.513) 3.596 5.199 ( -4.863 -1.015 -2.281) 5.467 5.358 ( -4.139 -2.626 -2.806) 5.648 5.381 ( 2.348 -6.118 -2.853) 7.148 5.509 ( -1.952 2.044 -0.621) 2.893 5.628 ( 0.870 1.131 0.227) 1.445 5.717 ( 2.004 -0.081 4.255) 4.704 5.878 ( -3.007 -1.612 -1.775) 3.846 5.939 ( -0.366 -3.599 0.367) 3.637 6.069 ( -0.899 -6.384 -1.145) 6.548 6.107 ( 1.077 1.101 0.623) 1.661 6.177 ( -2.742 -2.152 0.246) 3.494 6.247 ( 1.278 -1.182 -1.832) 2.527 6.574 ( -6.687 10.113 -3.651) 12.662 6.876 ( 5.677 -2.505 -4.120) 7.448 6.978 ( 2.223 -11.001 -2.354) 11.467 7.486 ( -1.007 2.923 -3.460) 4.639 7.511 ( 0.890 1.022 -1.119) 1.757 7.623 ( -3.335 12.525 -1.518) 13.050 7.892 ( 4.093 -1.894 -3.794) 5.893 8.014 ( 2.356 -0.522 2.165) 3.242 8.047 ( -1.606 -1.371 8.802) 9.051 8.490 ( 0.459 -0.316 2.170) 2.240 8.551 ( 0.370 1.190 2.258) 2.579 8.617 ( -0.942 1.771 2.291) 3.045 8.639 ( 2.471 -0.443 1.683) 3.023 8.701 ( 0.334 -0.955 1.885) 2.139 8.715 ( -0.439 0.350 3.804) 3.845 8.878 ( -0.308 -0.189 -2.077) 2.108 8.994 ( -3.323 1.440 -6.350) 7.310 9.096 ( -0.505 1.181 3.630) 3.851 9.138 ( 3.891 -2.531 -0.405) 4.659 9.241 ( 0.860 2.391 1.610) 3.008 9.387 ( -2.696 -1.398 0.437) 3.068 9.401 ( 0.100 -1.069 0.911) 1.408 9.446 ( -1.123 1.180 -0.661) 1.758 9.538 ( 0.749 -2.427 -1.950) 3.202 13.761 ( -0.000 1.310 1.454) 1.957 13.938 ( -1.246 -0.711 2.450) 2.839 14.041 ( 2.815 -2.876 7.603) 8.602 14.229 ( -0.620 2.991 3.556) 4.688 14.267 ( -1.201 2.417 12.058) 12.356 14.323 ( 1.627 -0.808 3.000) 3.507 16.374 ( 1.985 3.466 -5.848) 7.082 16.460 ( 5.626 7.741 -7.305) 12.039 16.632 ( -6.658 -2.383 -3.447) 7.866 16.829 ( -1.155 -7.835 -10.307) 12.999 17.248 ( -3.404 -2.542 8.184) 9.221 17.282 ( 3.272 0.044 7.746) 8.409 17.534 ( -0.037 -0.034 -1.083) 1.084 17.625 ( -1.166 -0.374 -0.983) 1.570 17.659 ( 1.648 -3.704 -3.111) 5.110 17.935 ( 0.866 -0.181 -11.301) 11.336 18.206 ( 1.629 14.542 -15.147) 21.061 18.727 ( -3.377 -10.014 -7.119) 12.742 ======================= Grid point 182 (46/57) ======================= q-point: (-0.50 0.17 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( -8.834 9.487 9.289) 15.948 1.884 ( -0.405 2.456 9.667) 9.983 2.123 ( -2.830 -11.697 0.967) 12.073 2.234 ( 2.733 -0.741 10.030) 10.422 2.362 ( 0.229 2.157 4.371) 4.880 2.443 ( -4.583 -3.339 9.503) 11.066 2.580 ( -2.544 0.244 5.772) 6.312 2.633 ( -3.720 1.112 12.202) 12.804 2.724 ( -2.517 -4.229 3.343) 5.950 2.877 ( 5.001 2.066 4.419) 6.986 2.996 ( -10.788 3.954 -5.741) 12.845 3.221 ( 4.957 0.180 1.704) 5.245 3.396 ( -1.710 4.382 1.813) 5.041 3.452 ( 2.240 2.266 0.541) 3.232 3.513 ( 4.261 5.151 0.020) 6.685 3.605 ( -1.202 2.172 3.803) 4.541 3.671 ( 3.307 -7.505 1.186) 8.287 3.784 ( 2.354 -11.778 -1.270) 12.078 3.948 ( 2.021 -1.309 0.265) 2.422 4.045 ( -3.223 -4.303 -3.556) 6.446 4.069 ( 8.283 4.784 -6.862) 11.772 4.331 ( -1.018 1.892 -2.414) 3.232 4.457 ( -13.014 0.272 -4.465) 13.762 4.567 ( -4.750 2.785 -6.307) 8.372 4.642 ( 2.899 0.674 -9.474) 9.931 4.674 ( 3.724 0.482 -8.827) 9.592 4.882 ( -4.257 -0.839 1.693) 4.658 5.238 ( 4.573 3.263 -3.783) 6.773 5.290 ( 2.868 0.009 -1.122) 3.079 5.420 ( 4.879 -3.161 -3.671) 6.876 5.537 ( 2.581 2.107 2.125) 3.952 5.594 ( -4.735 0.162 -0.130) 4.740 5.741 ( -1.228 -3.118 0.662) 3.416 5.849 ( 4.101 3.936 0.733) 5.731 5.921 ( -0.575 -0.776 -0.848) 1.285 6.083 ( 6.556 -2.773 -0.845) 7.168 6.111 ( -0.593 -0.571 1.323) 1.558 6.177 ( 3.346 1.353 -0.321) 3.623 6.258 ( 1.822 -2.629 -2.283) 3.930 6.617 ( -1.999 12.337 -4.012) 13.126 6.814 ( -3.353 -8.045 -2.881) 9.180 6.995 ( 7.275 -6.749 -2.835) 10.321 7.475 ( -3.946 3.388 -0.233) 5.206 7.506 ( -1.501 0.152 -5.812) 6.004 7.679 ( -4.113 8.170 0.985) 9.200 7.833 ( -3.998 -4.180 -4.441) 7.293 8.018 ( -0.891 -2.235 3.368) 4.139 8.057 ( 2.314 0.044 7.588) 7.933 8.499 ( 1.031 -1.155 1.839) 2.404 8.563 ( -1.677 -0.369 2.513) 3.043 8.591 ( -0.156 1.613 1.592) 2.272 8.650 ( -1.383 -1.323 2.600) 3.228 8.689 ( -0.728 0.350 3.173) 3.274 8.732 ( 1.540 -1.028 1.786) 2.573 8.889 ( 2.355 -0.585 -3.476) 4.239 9.009 ( 0.074 5.068 -4.149) 6.550 9.067 ( -1.696 -1.068 -0.102) 2.007 9.137 ( -1.150 -2.861 2.423) 3.922 9.232 ( -2.770 0.979 2.197) 3.668 9.380 ( 1.343 0.934 0.544) 1.724 9.416 ( 2.485 -0.361 0.693) 2.605 9.458 ( 0.606 1.245 -0.962) 1.686 9.527 ( 0.830 -1.702 -1.842) 2.642 13.772 ( -0.135 0.092 0.892) 0.907 13.883 ( -3.364 2.389 4.325) 5.977 14.079 ( 4.062 -4.692 6.798) 9.205 14.246 ( -0.671 1.612 3.337) 3.766 14.273 ( -1.053 2.342 11.703) 11.981 14.309 ( -1.220 -1.951 3.294) 4.018 16.377 ( -3.788 -0.146 -6.115) 7.195 16.445 ( -9.473 0.080 -6.890) 11.714 16.663 ( 6.469 3.290 -5.417) 9.057 16.813 ( 6.205 -2.708 -8.935) 11.210 17.186 ( -1.528 2.069 6.948) 7.409 17.347 ( 4.145 -3.422 9.703) 11.093 17.536 ( 0.381 -0.162 -1.183) 1.254 17.605 ( -1.042 1.216 -2.036) 2.590 17.644 ( 0.276 -1.264 -1.445) 1.939 17.943 ( 0.652 -1.386 -13.708) 13.794 18.239 ( -10.513 3.865 -13.910) 17.860 18.710 ( 9.425 -1.248 -6.954) 11.779 ======================= Grid point 187 (47/57) ======================= q-point: ( 0.33 0.33 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( -0.000 -0.000 5.357) 5.357 2.041 ( -3.569 -7.137 7.206) 10.752 2.041 ( 3.569 7.137 7.206) 10.752 2.131 ( 0.000 0.000 5.317) 5.317 2.408 ( -1.836 -3.672 8.831) 9.739 2.408 ( 1.836 3.672 8.831) 9.739 2.635 ( -0.000 -0.000 9.119) 9.119 2.682 ( -1.057 -2.114 9.347) 9.641 2.682 ( 1.057 2.114 9.347) 9.641 2.825 ( -0.000 -0.000 3.658) 3.658 3.155 ( -0.000 -0.000 3.069) 3.069 3.324 ( -5.347 -10.694 -7.703) 14.223 3.324 ( 5.347 10.694 -7.703) 14.223 3.475 ( -0.000 -0.000 -5.822) 5.822 3.501 ( -1.289 -2.579 3.301) 4.383 3.501 ( 1.289 2.579 3.301) 4.383 3.682 ( -3.229 -6.458 3.047) 7.836 3.682 ( 3.229 6.458 3.047) 7.836 3.980 ( -1.517 -3.035 -2.230) 4.060 3.980 ( 1.517 3.035 -2.230) 4.060 4.004 ( -0.000 -0.000 -4.795) 4.795 4.379 ( -0.000 -0.000 4.767) 4.767 4.561 ( -0.000 -0.000 -15.024) 15.024 4.587 ( -1.746 -3.491 -8.931) 9.747 4.587 ( 1.746 3.491 -8.931) 9.747 4.827 ( -4.212 -8.425 -1.927) 9.614 4.827 ( 4.212 8.425 -1.927) 9.614 5.249 ( -1.820 -3.641 -1.948) 4.513 5.249 ( 1.820 3.641 -1.948) 4.513 5.318 ( -0.000 -0.000 -0.616) 0.616 5.530 ( -0.000 -0.000 -0.931) 0.931 5.680 ( -1.748 -3.495 2.040) 4.408 5.680 ( 1.748 3.495 2.040) 4.408 5.848 ( 0.000 -0.000 -0.244) 0.244 5.950 ( -1.956 -3.912 -1.359) 4.580 5.950 ( 1.956 3.912 -1.359) 4.580 6.142 ( -0.806 -1.612 0.583) 1.894 6.142 ( 0.806 1.612 0.583) 1.894 6.243 ( -0.000 -0.000 -0.407) 0.407 6.730 ( -0.000 -0.000 -3.303) 3.303 6.829 ( -1.581 -3.162 -3.515) 4.986 6.829 ( 1.581 3.162 -3.515) 4.986 7.516 ( -0.274 -0.548 -2.775) 2.842 7.516 ( 0.274 0.548 -2.775) 2.842 7.828 ( -2.183 -4.367 -2.463) 5.469 7.828 ( 2.183 4.367 -2.463) 5.469 7.983 ( -0.000 -0.000 1.347) 1.347 8.037 ( -0.000 -0.000 10.461) 10.461 8.485 ( -0.000 -0.000 1.697) 1.697 8.586 ( -0.803 -1.607 3.122) 3.602 8.586 ( 0.803 1.607 3.122) 3.602 8.676 ( -0.592 -1.185 1.551) 2.040 8.676 ( 0.592 1.185 1.551) 2.040 8.719 ( 0.000 -0.000 4.558) 4.558 8.861 ( -0.000 -0.000 -6.077) 6.077 9.042 ( 0.000 0.000 -6.296) 6.296 9.102 ( -0.639 -1.277 2.334) 2.736 9.102 ( 0.639 1.277 2.334) 2.736 9.272 ( -0.000 -0.000 2.114) 2.114 9.378 ( -0.354 -0.708 0.676) 1.041 9.378 ( 0.354 0.708 0.676) 1.041 9.484 ( -1.051 -2.102 -1.442) 2.757 9.484 ( 1.051 2.102 -1.442) 2.757 13.778 ( 0.000 -0.000 -0.443) 0.443 13.968 ( -1.830 -3.660 5.246) 6.653 13.968 ( 1.830 3.660 5.246) 6.653 14.286 ( -0.993 -1.985 2.971) 3.709 14.286 ( 0.993 1.985 2.971) 3.709 14.298 ( -0.000 -0.000 14.474) 14.474 16.419 ( 0.000 -0.000 -4.938) 4.938 16.606 ( -0.915 -1.830 -6.303) 6.627 16.606 ( 0.915 1.830 -6.303) 6.627 16.683 ( -0.000 -0.000 -9.728) 9.728 17.244 ( -1.351 -2.703 6.020) 6.736 17.244 ( 1.351 2.703 6.020) 6.736 17.534 ( -0.000 -0.000 -1.207) 1.207 17.626 ( -0.258 -0.516 -2.016) 2.097 17.626 ( 0.258 0.516 -2.016) 2.097 17.931 ( -0.000 -0.000 -8.223) 8.223 18.490 ( -5.785 -11.569 -10.734) 16.808 18.490 ( 5.785 11.569 -10.734) 16.808 ======================= Grid point 215 (48/57) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 0.000 -0.000 -2.555) 2.555 1.931 ( 0.000 -0.000 3.136) 3.136 1.931 ( 0.000 0.000 3.136) 3.136 2.113 ( 0.000 -0.000 14.475) 14.475 2.113 ( 0.000 0.000 14.475) 14.475 2.287 ( 0.000 -0.000 3.242) 3.242 2.416 ( 0.000 -0.000 -13.569) 13.569 2.416 ( 0.000 0.000 -13.569) 13.569 2.921 ( 0.000 0.000 9.053) 9.053 3.037 ( 0.000 -0.000 1.195) 1.195 3.037 ( 0.000 0.000 1.195) 1.195 3.507 ( 0.000 -0.000 1.445) 1.445 3.507 ( 0.000 0.000 1.445) 1.445 3.518 ( 0.000 0.000 -0.445) 0.445 3.599 ( 0.000 -0.000 -4.746) 4.746 3.680 ( 0.000 -0.000 1.968) 1.968 3.680 ( 0.000 0.000 1.968) 1.968 3.785 ( 0.000 -0.000 0.055) 0.055 3.785 ( 0.000 0.000 0.055) 0.055 3.958 ( 0.000 0.000 16.048) 16.048 4.169 ( 0.000 -0.000 -4.588) 4.588 4.169 ( -0.000 0.000 -4.588) 4.588 4.421 ( 0.000 -0.000 -5.789) 5.789 4.421 ( 0.000 0.000 -5.789) 5.789 4.684 ( 0.000 -0.000 8.564) 8.564 4.882 ( 0.000 -0.000 -0.539) 0.539 4.882 ( -0.000 0.000 -0.539) 0.539 5.062 ( 0.000 -0.000 -5.300) 5.300 5.098 ( 0.000 0.000 -10.765) 10.765 5.432 ( 0.000 -0.000 -1.468) 1.468 5.432 ( 0.000 0.000 -1.468) 1.468 5.716 ( 0.000 -0.000 -0.446) 0.446 5.716 ( -0.000 0.000 -0.446) 0.446 5.909 ( 0.000 0.000 9.584) 9.584 6.170 ( 0.000 -0.000 -8.953) 8.953 6.234 ( 0.000 -0.000 3.990) 3.990 6.255 ( 0.000 -0.000 -1.432) 1.432 6.255 ( 0.000 0.000 -1.432) 1.432 6.432 ( 0.000 0.000 -1.641) 1.641 6.972 ( 0.000 -0.000 0.705) 0.705 6.972 ( 0.000 0.000 0.705) 0.705 6.985 ( 0.000 0.000 -0.351) 0.351 6.985 ( 0.000 0.000 -0.351) 0.351 7.212 ( 0.000 0.000 -2.038) 2.038 7.308 ( 0.000 -0.000 -3.239) 3.239 7.763 ( 0.000 0.000 -0.346) 0.346 7.811 ( 0.000 -0.000 3.023) 3.023 8.347 ( 0.000 0.000 -2.553) 2.553 8.409 ( 0.000 -0.000 1.074) 1.074 8.576 ( 0.000 -0.000 1.127) 1.127 8.576 ( 0.000 0.000 1.127) 1.127 8.711 ( 0.000 -0.000 1.334) 1.334 8.711 ( 0.000 0.000 1.334) 1.334 8.780 ( 0.000 0.000 0.710) 0.710 8.966 ( 0.000 -0.000 2.503) 2.503 8.966 ( 0.000 0.000 2.503) 2.503 9.076 ( 0.000 0.000 -3.297) 3.297 9.084 ( 0.000 0.000 -0.341) 0.341 9.084 ( -0.000 -0.000 -0.341) 0.341 9.481 ( 0.000 -0.000 0.459) 0.459 9.481 ( 0.000 0.000 0.459) 0.459 9.540 ( 0.000 0.000 -0.507) 0.507 9.540 ( 0.000 0.000 -0.507) 0.507 13.830 ( 0.000 -0.000 1.528) 1.528 13.830 ( 0.000 0.000 1.528) 1.528 14.190 ( 0.000 -0.000 1.256) 1.256 14.190 ( -0.000 0.000 1.256) 1.256 14.372 ( 0.000 -0.000 3.373) 3.373 14.372 ( -0.000 0.000 3.373) 3.373 16.196 ( 0.000 -0.000 1.462) 1.462 16.196 ( 0.000 0.000 1.462) 1.462 16.795 ( 0.000 -0.000 -9.495) 9.495 16.795 ( 0.000 0.000 -9.495) 9.495 17.116 ( 0.000 0.000 5.762) 5.762 17.507 ( 0.000 0.000 1.681) 1.681 17.578 ( 0.000 -0.000 1.508) 1.508 17.590 ( 0.000 0.000 -7.104) 7.104 17.590 ( 0.000 0.000 -7.104) 7.104 17.626 ( 0.000 -0.000 -0.641) 0.641 17.917 ( 0.000 0.000 5.574) 5.574 19.024 ( 0.000 -0.000 -3.064) 3.064 ======================= Grid point 216 (49/57) ======================= q-point: ( 0.17 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 5.438 3.140 -0.107) 6.280 2.002 ( 0.027 0.015 13.183) 13.183 2.030 ( 10.016 5.783 1.825) 11.709 2.127 ( 8.804 5.083 0.079) 10.166 2.202 ( 4.408 2.545 14.102) 14.993 2.325 ( 4.335 2.503 3.205) 5.944 2.349 ( -3.030 -1.750 -13.773) 14.211 2.542 ( 6.373 3.679 -7.294) 10.361 2.916 ( -0.524 -0.302 8.208) 8.231 3.009 ( -1.720 -0.993 1.603) 2.552 3.023 ( -1.262 -0.728 -0.388) 1.508 3.403 ( -7.083 -4.089 -0.617) 8.202 3.488 ( -1.528 -0.882 2.407) 2.984 3.495 ( -1.133 -0.654 2.787) 3.079 3.620 ( 0.600 0.346 -3.374) 3.445 3.670 ( -2.195 -1.267 1.290) 2.844 3.764 ( 1.373 0.793 3.001) 3.395 3.808 ( 3.916 2.261 -1.260) 4.694 3.842 ( 5.409 3.123 -0.069) 6.247 3.879 ( -2.145 -1.238 7.523) 7.920 4.140 ( -3.266 -1.886 -3.828) 5.374 4.239 ( 4.673 2.698 2.174) 5.818 4.325 ( -8.766 -5.061 -9.264) 13.721 4.408 ( -0.001 -0.001 -3.787) 3.787 4.621 ( -8.031 -4.637 2.291) 9.552 4.787 ( 2.018 1.165 -1.020) 2.543 4.801 ( -4.140 -2.390 -2.039) 5.197 5.222 ( 6.195 3.577 -0.401) 7.164 5.224 ( 6.620 3.822 -6.504) 10.037 5.398 ( -2.038 -1.177 -1.577) 2.833 5.429 ( -0.227 -0.131 -2.441) 2.455 5.701 ( -0.833 -0.481 0.973) 1.368 5.747 ( 2.087 1.205 -2.344) 3.362 5.876 ( -2.971 -1.715 9.408) 10.013 6.090 ( -3.663 -2.115 -8.369) 9.377 6.210 ( -1.434 -0.828 1.253) 2.077 6.243 ( -0.806 -0.465 3.271) 3.400 6.315 ( -1.375 -0.794 -1.593) 2.249 6.356 ( -4.909 -2.834 -1.841) 5.960 6.637 ( -14.913 -8.610 0.510) 17.228 6.762 ( -2.658 -1.535 -1.584) 3.454 7.125 ( 1.892 1.092 -0.463) 2.233 7.234 ( 7.218 4.167 -0.760) 8.369 7.296 ( 3.050 1.761 -4.836) 5.983 7.408 ( 9.490 5.479 2.109) 11.159 7.804 ( -0.423 -0.244 0.908) 1.030 7.841 ( 6.347 3.664 0.078) 7.329 8.310 ( -5.375 -3.103 2.178) 6.577 8.382 ( 2.534 1.463 -2.382) 3.774 8.558 ( -0.887 -0.512 1.758) 2.035 8.616 ( 1.237 0.714 0.697) 1.590 8.719 ( 1.103 0.637 1.864) 2.258 8.732 ( 1.063 0.613 0.580) 1.357 8.754 ( -2.022 -1.167 0.767) 2.458 8.922 ( -1.971 -1.138 3.382) 4.077 9.020 ( -2.637 -1.522 -3.340) 4.520 9.047 ( 3.149 1.818 -0.957) 3.760 9.104 ( 1.912 1.104 2.104) 3.050 9.128 ( 2.532 1.462 -0.692) 3.005 9.464 ( -1.014 -0.585 0.662) 1.345 9.468 ( -1.414 -0.816 -0.139) 1.639 9.508 ( -2.303 -1.329 0.160) 2.664 9.541 ( -0.207 -0.119 -0.906) 0.937 13.811 ( -1.002 -0.578 2.021) 2.329 13.881 ( 3.486 2.013 0.267) 4.034 14.210 ( 1.363 0.787 1.218) 1.990 14.222 ( 2.260 1.305 3.230) 4.153 14.331 ( -2.299 -1.327 2.558) 3.687 14.380 ( 0.316 0.182 3.055) 3.076 16.191 ( 0.486 0.281 -0.004) 0.561 16.216 ( 1.427 0.824 0.375) 1.689 16.752 ( -3.686 -2.128 -5.781) 7.178 16.778 ( -1.244 -0.718 -8.377) 8.500 17.214 ( 6.800 3.926 4.058) 8.838 17.491 ( -3.454 -1.994 0.138) 3.991 17.525 ( -1.563 -0.902 -2.298) 2.922 17.592 ( 0.284 0.164 -7.485) 7.492 17.628 ( 2.937 1.696 -0.682) 3.460 17.641 ( 1.601 0.924 -1.863) 2.624 17.907 ( -0.989 -0.571 4.883) 5.014 18.960 ( -5.260 -3.037 -2.650) 6.627 ======================= Grid point 217 (50/57) ======================= q-point: ( 0.33 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 2.678 1.546 6.717) 7.395 1.979 ( -0.819 -0.473 6.065) 6.138 2.231 ( -2.704 -1.561 -9.707) 10.197 2.337 ( 3.626 2.093 7.652) 8.722 2.342 ( 6.619 3.821 7.414) 10.648 2.404 ( 18.849 10.882 -0.124) 21.765 2.521 ( 11.676 6.741 0.833) 13.508 2.662 ( 3.264 1.885 0.356) 3.786 2.896 ( -0.938 -0.542 6.514) 6.603 2.980 ( -0.242 -0.140 0.112) 0.301 2.995 ( -1.610 -0.930 -3.561) 4.017 3.245 ( -5.294 -3.056 -1.978) 6.425 3.375 ( -14.388 -8.307 -0.318) 16.617 3.421 ( -4.062 -2.345 3.493) 5.849 3.536 ( 0.206 0.119 6.155) 6.159 3.681 ( 1.536 0.887 -1.157) 2.118 3.803 ( 2.272 1.312 7.422) 7.872 3.813 ( -1.557 -0.899 -1.607) 2.412 3.974 ( 7.641 4.411 -4.632) 9.965 4.009 ( 3.217 1.857 -1.426) 3.979 4.031 ( -5.362 -3.096 -0.721) 6.234 4.126 ( -3.653 -2.109 -8.057) 9.094 4.350 ( 4.895 2.826 1.579) 5.868 4.415 ( 0.771 0.445 -4.416) 4.505 4.489 ( -2.252 -1.300 -2.586) 3.668 4.678 ( -7.073 -4.084 -0.777) 8.204 4.882 ( 4.697 2.712 -0.791) 5.481 5.229 ( -5.251 -3.032 0.132) 6.065 5.316 ( 1.056 0.610 -1.975) 2.321 5.368 ( -0.606 -0.350 -4.027) 4.087 5.464 ( 2.700 1.559 0.447) 3.149 5.647 ( -3.868 -2.233 1.213) 4.628 5.808 ( 2.718 1.569 -3.929) 5.029 5.823 ( -0.124 -0.072 4.999) 5.001 5.997 ( -4.265 -2.462 -2.874) 5.702 6.170 ( -3.704 -2.139 2.470) 4.939 6.202 ( -1.348 -0.778 4.012) 4.304 6.206 ( -2.809 -1.622 -2.683) 4.209 6.288 ( -3.166 -1.828 -1.274) 3.871 6.372 ( -6.091 -3.516 0.238) 7.037 6.805 ( 3.422 1.976 -3.146) 5.051 7.148 ( 0.505 0.292 -0.838) 1.021 7.325 ( 1.457 0.841 -0.816) 1.870 7.360 ( 2.697 1.557 -4.405) 5.395 7.581 ( 3.514 2.029 5.908) 7.168 7.807 ( 0.933 0.539 -5.373) 5.480 8.007 ( 6.461 3.730 0.768) 7.500 8.218 ( -1.767 -1.020 5.091) 5.484 8.479 ( 5.445 3.144 -2.377) 6.722 8.543 ( -0.315 -0.182 1.679) 1.718 8.616 ( -0.939 -0.542 1.035) 1.499 8.705 ( -1.816 -1.049 0.878) 2.274 8.749 ( 1.176 0.679 1.680) 2.160 8.751 ( 0.440 0.254 0.641) 0.818 8.888 ( -0.716 -0.413 2.068) 2.227 8.907 ( -6.005 -3.467 -3.463) 7.751 9.107 ( 1.142 0.659 -2.471) 2.800 9.179 ( 3.726 2.151 3.367) 5.463 9.193 ( 2.689 1.552 -0.385) 3.129 9.417 ( -2.693 -1.555 -0.455) 3.143 9.440 ( -0.871 -0.503 0.466) 1.108 9.450 ( -2.236 -1.291 0.978) 2.761 9.531 ( -0.547 -0.316 -1.345) 1.486 13.791 ( -0.550 -0.317 1.600) 1.721 13.947 ( 1.146 0.662 -1.324) 1.872 14.236 ( -0.158 -0.091 6.819) 6.821 14.244 ( 1.405 0.811 1.686) 2.340 14.346 ( 3.019 1.743 0.546) 3.528 14.382 ( -0.253 -0.146 3.539) 3.551 16.245 ( 4.254 2.456 -3.016) 5.765 16.252 ( 1.340 0.773 -1.821) 2.389 16.627 ( -6.740 -3.891 -3.096) 8.376 16.746 ( -1.280 -0.739 -5.383) 5.582 17.285 ( -3.490 -2.015 -1.467) 4.289 17.449 ( 3.555 2.053 4.032) 5.754 17.520 ( 0.157 0.091 -0.386) 0.427 17.600 ( 0.406 0.235 -8.949) 8.962 17.626 ( -1.054 -0.608 -0.374) 1.273 17.796 ( 8.944 5.164 -2.983) 10.750 17.874 ( -1.725 -0.996 4.938) 5.325 18.802 ( -7.526 -4.345 -2.054) 8.930 ======================= Grid point 218 (51/57) ======================= q-point: (-0.50 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 2.020 1.166 11.602) 11.834 1.977 ( 0.751 0.433 3.006) 3.129 2.130 ( -5.080 -2.933 -11.359) 12.784 2.415 ( 2.152 1.242 6.531) 6.987 2.437 ( 2.202 1.271 5.902) 6.426 2.650 ( -5.270 -3.043 4.511) 7.575 2.769 ( 8.086 4.668 6.660) 11.469 2.772 ( 4.966 2.867 1.430) 5.910 2.868 ( -5.179 -2.990 7.430) 9.538 2.880 ( -8.223 -4.747 -1.474) 9.609 2.962 ( -6.375 -3.681 2.371) 7.734 3.099 ( 8.132 4.695 -8.077) 12.386 3.210 ( 1.194 0.689 -6.509) 6.654 3.366 ( 1.697 0.980 0.744) 2.096 3.573 ( 1.132 0.654 6.076) 6.215 3.706 ( 0.534 0.309 -2.183) 2.268 3.749 ( -2.529 -1.460 3.847) 4.830 3.868 ( 3.522 2.033 -2.652) 4.855 3.929 ( -1.845 -1.065 0.317) 2.154 4.010 ( -1.549 -0.894 -5.397) 5.686 4.073 ( -0.039 -0.022 -4.555) 4.556 4.146 ( -0.601 -0.347 1.944) 2.064 4.441 ( -0.350 -0.202 -3.892) 3.913 4.445 ( -1.965 -1.135 -1.068) 2.508 4.471 ( 2.128 1.229 -5.958) 6.445 4.549 ( 1.440 0.831 1.679) 2.362 4.950 ( -1.754 -1.013 0.226) 2.038 5.119 ( 1.087 0.628 -1.231) 1.758 5.304 ( -1.362 -0.787 0.788) 1.760 5.361 ( 0.492 0.284 -4.611) 4.646 5.516 ( 2.896 1.672 1.465) 3.651 5.588 ( -1.592 -0.919 -0.581) 1.928 5.821 ( -2.646 -1.528 0.421) 3.084 5.848 ( 1.357 0.784 2.309) 2.791 5.931 ( -0.970 -0.560 -0.220) 1.142 6.111 ( 1.836 1.060 -0.486) 2.175 6.152 ( -2.416 -1.395 1.761) 3.299 6.208 ( 0.943 0.545 4.185) 4.324 6.261 ( 1.505 0.869 -4.561) 4.881 6.325 ( 0.488 0.282 -2.385) 2.451 6.842 ( -0.836 -0.483 -1.658) 1.918 7.152 ( -0.219 -0.126 -0.400) 0.473 7.335 ( -0.160 -0.092 -0.547) 0.577 7.397 ( -0.249 -0.144 -3.371) 3.384 7.622 ( 2.342 1.352 2.464) 3.659 7.807 ( -2.189 -1.264 -3.626) 4.420 8.089 ( 0.068 0.039 0.921) 0.924 8.211 ( 0.292 0.169 5.763) 5.773 8.545 ( 0.407 0.235 0.931) 1.043 8.573 ( 0.591 0.341 -1.349) 1.512 8.601 ( -1.170 -0.676 0.729) 1.536 8.683 ( 0.655 0.378 0.215) 0.787 8.748 ( -0.594 -0.343 1.692) 1.826 8.765 ( 0.406 0.235 1.295) 1.377 8.805 ( -0.323 -0.187 -3.378) 3.398 8.894 ( 1.127 0.651 -0.423) 1.368 9.104 ( -1.370 -0.791 0.092) 1.585 9.224 ( -0.817 -0.472 0.662) 1.152 9.238 ( 0.988 0.570 1.499) 1.884 9.376 ( -0.063 -0.036 0.135) 0.153 9.424 ( 0.309 0.178 0.520) 0.631 9.433 ( 0.386 0.223 -0.187) 0.483 9.519 ( -0.388 -0.224 -1.185) 1.267 13.789 ( 0.323 0.187 0.825) 0.906 13.932 ( -1.516 -0.875 1.190) 2.117 14.263 ( 1.914 1.105 2.730) 3.512 14.264 ( 0.082 0.047 1.759) 1.762 14.371 ( -0.465 -0.268 4.621) 4.652 14.391 ( -0.023 -0.013 1.750) 1.751 16.266 ( -0.309 -0.178 -2.880) 2.902 16.332 ( -0.613 -0.354 -4.646) 4.700 16.508 ( 0.498 0.288 -2.610) 2.673 16.731 ( 0.174 0.100 -3.576) 3.582 17.212 ( -0.710 -0.410 -0.453) 0.937 17.514 ( 0.411 0.237 0.774) 0.907 17.543 ( 1.350 0.779 1.612) 2.242 17.594 ( -0.774 -0.447 -0.110) 0.901 17.607 ( 0.121 0.070 -9.999) 10.000 17.807 ( -3.731 -2.154 8.912) 9.899 17.980 ( 3.952 2.282 -6.965) 8.327 18.683 ( -0.661 -0.381 -0.825) 1.123 ======================= Grid point 220 (52/57) ======================= q-point: (-0.33 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( -1.443 -0.833 8.192) 8.360 2.018 ( -3.555 -2.052 -1.045) 4.236 2.018 ( 2.881 1.663 2.834) 4.370 2.350 ( -12.606 -7.278 4.770) 15.318 2.406 ( -13.918 -8.036 6.789) 17.447 2.452 ( -1.800 -1.039 -0.203) 2.088 2.515 ( -5.459 -3.152 -6.450) 9.019 2.651 ( -9.477 -5.472 4.003) 11.652 2.890 ( 1.896 1.094 7.055) 7.387 2.921 ( 4.474 2.583 2.068) 5.565 2.971 ( 2.059 1.189 1.357) 2.737 3.260 ( 3.778 2.181 -2.367) 4.963 3.421 ( 12.444 7.184 -3.717) 14.841 3.472 ( 4.488 2.591 -1.910) 5.523 3.558 ( -1.447 -0.835 3.653) 4.017 3.698 ( -0.959 -0.554 -3.199) 3.386 3.731 ( 0.802 0.463 6.839) 6.901 3.899 ( -6.582 -3.800 -1.492) 7.746 3.932 ( -3.379 -1.951 0.623) 3.952 3.997 ( 6.692 3.864 -5.227) 9.329 4.040 ( 2.200 1.270 -3.263) 4.135 4.063 ( -3.662 -2.114 2.630) 4.980 4.391 ( -2.344 -1.353 -3.206) 4.196 4.401 ( 0.609 0.352 -1.691) 1.832 4.505 ( 0.972 0.561 -5.194) 5.314 4.683 ( 5.923 3.420 -0.918) 6.901 4.845 ( -4.812 -2.778 2.664) 6.162 5.254 ( 6.370 3.678 -2.291) 7.704 5.314 ( 2.308 1.332 -0.314) 2.683 5.351 ( -2.217 -1.280 -4.080) 4.817 5.486 ( -5.737 -3.312 -1.436) 6.778 5.655 ( 5.806 3.352 1.114) 6.796 5.742 ( -2.592 -1.497 2.501) 3.901 5.892 ( 2.636 1.522 -1.143) 3.252 5.928 ( 0.769 0.444 2.305) 2.470 6.158 ( 4.208 2.430 1.367) 5.048 6.209 ( 3.799 2.194 -1.548) 4.652 6.225 ( 0.721 0.416 2.753) 2.876 6.320 ( 2.684 1.550 -3.515) 4.686 6.397 ( 6.889 3.977 -2.992) 8.499 6.775 ( -3.943 -2.277 -0.283) 4.562 7.140 ( -0.707 -0.408 0.069) 0.819 7.317 ( -1.794 -1.036 -0.075) 2.073 7.355 ( -2.583 -1.491 -3.948) 4.948 7.681 ( -8.333 -4.811 0.647) 9.644 7.713 ( 4.303 2.484 -0.844) 5.040 8.009 ( -6.487 -3.745 0.603) 7.514 8.226 ( 1.665 0.961 4.588) 4.974 8.475 ( -5.491 -3.170 -2.098) 6.678 8.557 ( 0.638 0.368 0.219) 0.768 8.619 ( 1.071 0.618 0.726) 1.434 8.701 ( 1.342 0.775 1.215) 1.969 8.731 ( -0.782 -0.451 2.463) 2.623 8.763 ( -0.784 -0.453 0.206) 0.929 8.899 ( 5.617 3.243 -2.330) 6.892 8.932 ( 1.955 1.129 -2.054) 3.052 9.054 ( -2.473 -1.428 2.061) 3.522 9.166 ( -3.317 -1.915 2.257) 4.446 9.220 ( -2.416 -1.395 -0.261) 2.802 9.407 ( 2.116 1.222 0.525) 2.499 9.454 ( 1.162 0.671 -0.806) 1.565 9.463 ( 2.595 1.498 -0.287) 3.010 9.518 ( 0.320 0.185 -0.219) 0.429 13.805 ( 0.960 0.554 0.275) 1.142 13.898 ( -1.512 -0.873 3.504) 3.915 14.244 ( -1.619 -0.935 2.037) 2.765 14.305 ( 1.678 0.969 -0.015) 1.937 14.337 ( -4.095 -2.364 1.596) 4.991 14.366 ( -0.010 -0.006 4.744) 4.744 16.236 ( -3.930 -2.269 -2.292) 5.084 16.241 ( -1.556 -0.898 -1.316) 2.227 16.634 ( 6.575 3.796 -4.138) 8.647 16.751 ( 1.361 0.786 -5.139) 5.373 17.256 ( 2.848 1.644 2.000) 3.849 17.492 ( -3.059 -1.766 -1.244) 3.745 17.518 ( -0.209 -0.121 -0.179) 0.301 17.605 ( -0.278 -0.161 -9.636) 9.642 17.624 ( 1.543 0.891 0.208) 1.794 17.694 ( -5.328 -3.076 6.691) 9.089 17.971 ( -2.649 -1.529 -3.991) 5.028 18.789 ( 7.829 4.520 -0.856) 9.080 ======================= Grid point 221 (53/57) ======================= q-point: (-0.17 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( -8.520 -4.919 -2.326) 10.109 1.983 ( -2.077 -1.199 12.626) 12.852 2.080 ( -11.990 -6.923 3.799) 14.357 2.095 ( -4.134 -2.387 2.916) 5.594 2.103 ( 3.708 2.141 6.601) 7.868 2.356 ( -5.777 -3.335 3.701) 7.628 2.465 ( -1.660 -0.958 -10.136) 10.316 2.466 ( -5.747 -3.318 -5.716) 8.759 2.917 ( 0.476 0.275 8.096) 8.115 3.002 ( 2.595 1.498 1.705) 3.448 3.019 ( 1.757 1.014 0.584) 2.111 3.390 ( 6.871 3.967 0.650) 7.961 3.504 ( -0.496 -0.286 2.807) 2.865 3.523 ( 0.226 0.131 -0.922) 0.958 3.605 ( 0.710 0.410 -3.255) 3.357 3.708 ( 2.295 1.325 -1.738) 3.169 3.738 ( -2.800 -1.616 3.918) 5.079 3.794 ( -5.034 -2.906 0.515) 5.836 3.804 ( 0.013 0.008 4.469) 4.469 3.940 ( -2.566 -1.482 3.471) 4.564 4.125 ( 2.812 1.623 -3.325) 4.647 4.195 ( 3.663 2.115 -0.004) 4.230 4.353 ( 1.160 0.670 -6.674) 6.807 4.436 ( -0.038 -0.022 -6.112) 6.112 4.621 ( 9.330 5.387 2.739) 11.116 4.760 ( -1.281 -0.740 0.794) 1.679 4.792 ( 4.396 2.538 -1.188) 5.214 5.226 ( -7.027 -4.057 -6.872) 10.633 5.253 ( -8.524 -4.922 -3.105) 10.321 5.400 ( 3.078 1.777 -1.660) 3.922 5.408 ( 1.376 0.794 -0.454) 1.652 5.713 ( -0.327 -0.189 1.108) 1.170 5.723 ( 0.478 0.276 -1.047) 1.184 5.901 ( 0.149 0.086 9.378) 9.379 6.049 ( 6.742 3.893 -6.984) 10.459 6.225 ( 0.311 0.179 1.905) 1.938 6.265 ( 0.534 0.309 -0.932) 1.117 6.305 ( 2.406 1.389 -0.865) 2.909 6.361 ( 3.346 1.932 -2.218) 4.455 6.650 ( 13.630 7.869 -0.834) 15.761 6.748 ( 4.267 2.463 -0.034) 4.927 7.121 ( -1.215 -0.701 0.030) 1.403 7.220 ( -7.379 -4.260 0.580) 8.540 7.297 ( -2.642 -1.525 -4.967) 5.829 7.432 ( -11.546 -6.666 -0.113) 13.333 7.793 ( 1.964 1.134 1.920) 2.971 7.841 ( -6.388 -3.688 0.041) 7.376 8.311 ( 5.327 3.075 2.573) 6.667 8.379 ( -2.535 -1.463 -2.504) 3.852 8.573 ( 0.558 0.322 0.295) 0.709 8.610 ( -1.627 -0.939 1.305) 2.287 8.714 ( -0.591 -0.341 2.269) 2.370 8.732 ( -0.907 -0.524 0.559) 1.187 8.755 ( 1.780 1.028 0.703) 2.172 8.969 ( -0.611 -0.353 3.462) 3.533 8.972 ( 1.141 0.659 -1.209) 1.788 9.038 ( 2.143 1.237 -2.772) 3.716 9.097 ( -2.166 -1.251 2.164) 3.308 9.145 ( -3.462 -1.999 -1.068) 4.138 9.455 ( 1.762 1.017 0.821) 2.194 9.477 ( 0.657 0.380 -0.347) 0.835 9.520 ( 1.897 1.095 -0.691) 2.297 9.530 ( 0.565 0.326 -0.055) 0.655 13.826 ( 0.698 0.403 0.521) 0.960 13.855 ( -2.032 -1.173 2.754) 3.618 14.205 ( -1.407 -0.812 1.965) 2.550 14.237 ( -3.699 -2.136 1.164) 4.427 14.347 ( 1.897 1.096 1.640) 2.737 14.367 ( 0.092 0.053 4.051) 4.052 16.194 ( -0.128 -0.074 -0.010) 0.148 16.207 ( -1.132 -0.653 0.757) 1.510 16.752 ( 3.422 1.976 -6.417) 7.536 16.782 ( 1.084 0.626 -7.988) 8.086 17.209 ( -6.116 -3.531 4.432) 8.338 17.503 ( 1.721 0.994 -0.430) 2.034 17.524 ( 2.417 1.395 -3.451) 4.438 17.596 ( -0.405 -0.234 -8.207) 8.220 17.603 ( -2.289 -1.321 2.490) 3.631 17.640 ( -0.183 -0.106 -1.187) 1.206 17.924 ( -1.011 -0.584 2.956) 3.178 18.958 ( 5.585 3.224 -2.397) 6.880 ======================= Grid point 223 (54/57) ======================= q-point: ( 0.17 0.17 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 0.554 8.869 0.722) 8.915 1.971 ( -0.920 -2.288 7.979) 8.351 2.136 ( 7.474 -3.343 8.675) 11.929 2.274 ( 8.941 15.673 1.821) 18.136 2.327 ( 7.458 11.524 3.375) 14.136 2.363 ( -3.735 2.865 -7.108) 8.525 2.478 ( 2.061 8.615 2.521) 9.210 2.618 ( 4.982 4.448 -1.595) 6.866 2.884 ( -1.711 -3.267 6.174) 7.192 2.971 ( -0.079 -2.635 1.508) 3.037 2.994 ( -0.157 -2.021 -0.636) 2.125 3.348 ( 2.703 -5.239 1.241) 6.024 3.371 ( -8.352 -0.464 -0.031) 8.365 3.561 ( -3.616 1.411 1.297) 4.092 3.594 ( 2.573 -5.255 -1.586) 6.062 3.639 ( -9.550 -2.125 1.660) 9.924 3.687 ( 1.434 -3.494 -0.633) 3.830 3.826 ( 5.576 -0.092 6.868) 8.847 3.901 ( -3.311 4.254 -1.718) 5.658 4.014 ( 2.920 2.954 -0.263) 4.162 4.074 ( 0.208 -1.899 -5.437) 5.763 4.201 ( 7.224 -3.465 0.062) 8.012 4.253 ( -8.566 0.434 -5.235) 10.048 4.428 ( -0.179 0.615 -3.863) 3.915 4.519 ( -1.335 -2.136 -2.059) 3.253 4.710 ( -2.224 -4.316 -0.989) 4.955 4.857 ( 3.640 3.384 1.332) 5.146 5.256 ( -2.858 -2.599 -1.523) 4.152 5.314 ( 1.083 3.433 -3.836) 5.260 5.373 ( -0.711 -3.404 -1.412) 3.753 5.447 ( 2.940 5.307 -1.184) 6.181 5.692 ( -2.940 -1.569 1.867) 3.820 5.732 ( 2.679 -1.609 -0.050) 3.126 5.884 ( -2.175 2.355 4.443) 5.478 5.984 ( 0.944 -6.858 -4.392) 8.198 6.184 ( -5.212 -8.224 -0.953) 9.783 6.216 ( -4.888 -3.636 2.113) 6.448 6.226 ( -0.424 -1.327 -0.100) 1.396 6.247 ( -1.806 -3.746 -0.253) 4.166 6.602 ( -3.743 2.617 -1.092) 4.696 6.702 ( 3.890 -2.569 -1.608) 4.931 7.024 ( -2.557 -4.595 -0.828) 5.323 7.335 ( 1.534 2.827 -4.546) 5.569 7.458 ( 7.604 6.205 1.280) 9.898 7.549 ( -0.508 10.994 0.898) 11.042 7.768 ( 1.474 -3.305 -1.139) 3.794 7.955 ( 3.363 6.084 0.224) 6.956 8.238 ( -1.897 -2.729 4.259) 5.403 8.444 ( 2.977 4.778 -2.235) 6.057 8.547 ( -1.132 -0.697 0.791) 1.547 8.629 ( -0.003 0.337 1.042) 1.095 8.712 ( -0.974 -2.314 1.355) 2.852 8.729 ( 0.365 0.015 1.104) 1.163 8.756 ( 0.676 1.464 1.087) 1.945 8.902 ( -2.642 -2.569 -0.024) 3.685 8.975 ( -3.031 -1.853 -2.001) 4.077 9.049 ( 4.074 0.073 -0.879) 4.169 9.143 ( 1.397 2.283 2.941) 3.976 9.199 ( 1.478 4.166 -0.407) 4.439 9.431 ( -0.235 -2.129 0.661) 2.241 9.448 ( -1.942 -1.439 -0.675) 2.509 9.479 ( -1.757 -1.521 0.245) 2.336 9.522 ( 0.037 -1.460 -0.725) 1.631 13.799 ( -1.094 -0.747 1.134) 1.744 13.919 ( 3.348 1.737 1.224) 3.965 14.221 ( -1.456 -1.694 4.480) 5.006 14.260 ( -1.242 2.562 0.771) 2.949 14.316 ( 1.466 0.998 0.676) 1.897 14.406 ( 1.727 2.649 4.154) 5.220 16.214 ( 1.846 2.736 -2.093) 3.908 16.246 ( 1.881 2.202 -0.649) 2.968 16.698 ( -2.305 -4.104 -3.391) 5.801 16.722 ( -2.944 -3.998 -7.038) 8.613 17.309 ( 4.052 2.595 3.351) 5.864 17.408 ( -5.787 -4.617 -3.048) 8.006 17.517 ( 0.072 -0.005 -0.264) 0.274 17.562 ( 0.239 -0.570 -3.378) 3.434 17.635 ( -0.378 -0.488 -0.613) 0.870 17.756 ( 7.565 7.325 -2.412) 10.803 17.930 ( -1.463 3.960 1.267) 4.408 18.838 ( -4.577 -8.847 -1.804) 10.123 ======================= Grid point 224 (55/57) ======================= q-point: ( 0.33 0.17 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( -2.203 5.866 5.085) 8.070 1.965 ( 1.139 2.252 3.491) 4.308 2.209 ( -2.412 -1.550 -3.853) 4.803 2.289 ( 4.236 -2.516 4.200) 6.474 2.485 ( 0.179 6.277 8.379) 10.471 2.620 ( 9.309 5.645 5.184) 12.058 2.707 ( 2.373 4.088 6.053) 7.680 2.717 ( 7.671 10.080 -1.361) 12.740 2.844 ( 2.442 -0.728 3.735) 4.521 2.928 ( -3.572 -5.119 -0.946) 6.313 2.966 ( 3.072 -0.725 -3.120) 4.438 3.241 ( -17.767 -1.572 0.180) 17.837 3.273 ( -2.483 0.747 -2.242) 3.427 3.428 ( -3.912 5.837 0.294) 7.033 3.543 ( -1.504 -0.795 4.322) 4.645 3.599 ( 6.201 -9.111 -1.366) 11.105 3.696 ( 6.245 -10.319 -1.196) 12.120 3.853 ( -0.370 -0.078 1.134) 1.195 3.882 ( -4.031 0.765 -0.250) 4.111 3.979 ( -0.467 -1.181 -0.395) 1.330 4.028 ( 2.483 -9.006 -6.216) 11.221 4.270 ( -1.501 10.856 -1.188) 11.023 4.381 ( 4.135 2.625 -2.112) 5.333 4.417 ( 4.267 -0.517 -5.535) 7.008 4.546 ( -0.937 8.497 -1.362) 8.657 4.592 ( -5.264 -4.517 -0.438) 6.950 4.920 ( 1.863 -1.223 -0.370) 2.259 5.173 ( -4.148 -0.169 -0.305) 4.162 5.319 ( -1.867 -1.883 -0.707) 2.745 5.325 ( 1.316 -2.923 -2.523) 4.080 5.513 ( -0.271 1.862 0.913) 2.091 5.629 ( -1.827 1.547 0.056) 2.395 5.786 ( 4.205 -1.171 1.290) 4.552 5.856 ( -2.651 -0.743 -0.102) 2.755 5.940 ( -0.783 -2.163 -0.619) 2.382 6.045 ( 1.016 -8.733 -0.597) 8.812 6.138 ( 0.235 -0.235 1.578) 1.612 6.185 ( -2.464 -1.438 0.107) 2.855 6.234 ( 0.123 0.453 0.331) 0.574 6.528 ( -8.376 10.014 -0.784) 13.079 6.805 ( 6.099 -1.682 -2.701) 6.879 6.947 ( 3.099 -11.754 -0.695) 12.176 7.397 ( 1.492 3.336 -2.999) 4.727 7.514 ( -3.989 3.309 -0.439) 5.201 7.634 ( -1.206 7.879 2.638) 8.396 7.806 ( 2.437 -0.264 -4.163) 4.831 8.039 ( 3.249 -1.079 0.738) 3.503 8.210 ( -0.100 0.081 5.835) 5.836 8.521 ( 0.647 -0.835 0.842) 1.351 8.568 ( 2.445 4.200 -0.840) 4.932 8.628 ( 0.226 1.934 -0.228) 1.960 8.676 ( -1.056 -1.638 1.654) 2.556 8.725 ( 0.442 -1.715 0.525) 1.847 8.780 ( 0.057 1.167 2.071) 2.378 8.804 ( -2.967 -4.968 -2.852) 6.451 8.934 ( -1.982 2.956 -0.673) 3.622 9.104 ( 1.278 -0.011 -1.062) 1.662 9.175 ( 1.807 -1.148 1.918) 2.875 9.264 ( 0.880 3.216 0.703) 3.408 9.392 ( -2.040 -0.824 0.019) 2.201 9.415 ( 0.339 -1.445 0.462) 1.554 9.442 ( -1.347 0.236 0.140) 1.374 9.506 ( 0.317 -2.053 -1.144) 2.371 13.782 ( -0.082 -0.603 0.595) 0.851 13.969 ( -0.634 2.115 0.490) 2.262 14.157 ( 1.702 -5.921 3.661) 7.166 14.282 ( -0.408 2.496 1.614) 3.000 14.359 ( 1.727 -0.423 1.104) 2.093 14.462 ( -0.777 5.512 5.793) 8.034 16.289 ( 0.223 3.511 -2.422) 4.271 16.329 ( 4.299 5.662 -4.463) 8.394 16.553 ( -7.590 -3.621 -3.283) 9.027 16.666 ( 2.385 -6.983 -4.431) 8.608 17.260 ( -5.319 -0.503 -1.477) 5.543 17.391 ( 6.597 -6.907 0.518) 9.565 17.518 ( 0.055 -0.025 -0.338) 0.344 17.581 ( 1.277 0.767 -2.128) 2.597 17.615 ( -1.368 -0.449 -0.282) 1.467 17.870 ( 0.098 0.232 0.553) 0.608 18.051 ( 1.595 16.619 -1.868) 16.800 18.652 ( -3.300 -10.636 -1.511) 11.238 ======================= Grid point 225 (56/57) ======================= q-point: (-0.50 0.17 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( -0.156 2.566 6.644) 7.125 1.997 ( -3.405 1.649 -0.123) 3.785 2.105 ( -4.176 1.554 1.688) 4.765 2.352 ( 4.452 -4.588 0.693) 6.431 2.503 ( -4.048 2.216 6.837) 8.249 2.588 ( -11.013 -2.167 6.109) 12.779 2.708 ( -9.024 -3.454 2.118) 9.892 2.740 ( -8.141 -3.193 3.053) 9.262 2.844 ( -3.464 -1.711 3.994) 5.557 2.896 ( 1.694 4.012 -1.750) 4.693 2.937 ( 3.862 -0.110 1.393) 4.107 3.234 ( 6.222 5.261 -0.164) 8.149 3.334 ( 5.435 11.782 -6.249) 14.401 3.434 ( -0.664 1.324 -0.296) 1.511 3.544 ( 3.293 -1.696 2.642) 4.550 3.617 ( 4.179 -6.391 -2.069) 7.912 3.681 ( 5.534 -12.114 0.317) 13.322 3.825 ( -2.089 2.717 3.245) 4.719 3.927 ( 4.777 3.574 -4.275) 7.339 3.957 ( 1.740 0.114 0.015) 1.744 4.006 ( 1.650 -7.538 -1.979) 7.966 4.275 ( -7.945 7.095 -1.426) 10.747 4.398 ( 1.975 -1.447 -5.216) 5.762 4.400 ( -8.062 -4.657 -2.746) 9.707 4.549 ( -5.558 4.505 -2.074) 7.449 4.598 ( 6.457 1.701 -0.693) 6.713 4.908 ( -1.151 -1.303 0.912) 1.963 5.185 ( 2.782 3.170 -1.545) 4.492 5.288 ( 2.035 -0.214 0.947) 2.255 5.344 ( 1.808 -1.420 -3.094) 3.854 5.536 ( 0.267 -0.505 -1.197) 1.327 5.619 ( -0.748 3.364 1.337) 3.696 5.769 ( -2.820 -2.962 1.775) 4.458 5.862 ( 3.822 1.513 0.206) 4.116 5.922 ( -0.413 -0.319 0.699) 0.873 6.054 ( 7.165 -5.211 -1.361) 8.963 6.147 ( 0.969 -0.478 0.793) 1.340 6.183 ( 2.878 1.119 0.565) 3.140 6.235 ( -0.402 0.016 -0.033) 0.403 6.548 ( -2.939 12.872 -2.657) 13.468 6.780 ( -2.696 -7.112 -0.299) 7.611 6.953 ( 8.183 -8.173 -1.286) 11.636 7.400 ( -3.560 0.143 -3.247) 4.820 7.494 ( -2.844 5.694 1.168) 6.471 7.693 ( 0.089 6.657 -1.203) 6.765 7.758 ( -5.789 -4.148 -1.036) 7.197 8.042 ( -0.597 -3.313 0.410) 3.391 8.213 ( 0.271 -0.040 5.600) 5.607 8.524 ( 0.547 -1.156 0.543) 1.389 8.573 ( -5.877 -0.365 -1.545) 6.088 8.615 ( 0.557 1.329 1.241) 1.902 8.689 ( 0.227 -0.094 0.834) 0.869 8.720 ( 1.593 -1.168 0.666) 2.085 8.780 ( -1.110 0.459 2.026) 2.355 8.804 ( 5.931 0.221 -2.860) 6.588 8.948 ( -0.181 2.761 -1.919) 3.367 9.083 ( -2.531 -0.596 1.035) 2.799 9.179 ( 0.082 -2.003 1.330) 2.405 9.265 ( -2.837 0.711 0.831) 3.041 9.389 ( 1.266 1.146 0.293) 1.733 9.421 ( 1.724 -0.994 -0.152) 1.996 9.447 ( 0.893 1.221 -0.307) 1.543 9.500 ( 1.141 -1.192 -0.659) 1.776 13.784 ( 0.889 -0.412 0.316) 1.030 13.951 ( -3.071 2.322 2.324) 4.497 14.172 ( 5.398 -4.965 2.209) 7.660 14.289 ( -1.159 1.433 0.939) 2.068 14.354 ( -0.931 -1.690 1.548) 2.474 14.464 ( -4.325 3.393 5.689) 7.911 16.290 ( -3.074 2.010 -2.263) 4.314 16.320 ( -7.702 -0.797 -4.077) 8.751 16.555 ( 7.029 4.287 -3.755) 9.049 16.669 ( 5.090 -5.480 -4.376) 8.665 17.246 ( 1.731 3.972 0.319) 4.345 17.407 ( 4.440 -9.115 -1.733) 10.286 17.519 ( -0.016 -0.050 -0.311) 0.315 17.577 ( -1.687 -0.334 -1.127) 2.056 17.616 ( 1.069 0.853 -0.548) 1.473 17.848 ( -3.720 2.055 1.745) 4.594 18.081 ( -11.374 4.613 -4.010) 12.912 18.644 ( 10.462 -2.103 -0.784) 10.700 ======================= Grid point 230 (57/57) ======================= q-point: ( 0.33 0.33 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.86e-04 2.86e-04 2.86e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( -0.000 -0.000 0.689) 0.689 2.127 ( -2.857 -5.715 1.801) 6.639 2.127 ( 2.857 5.715 1.801) 6.639 2.250 ( -0.000 0.000 4.458) 4.458 2.603 ( -2.372 -4.744 9.015) 10.459 2.603 ( 2.372 4.744 9.015) 10.459 2.792 ( -0.000 -0.001 5.878) 5.878 2.794 ( -1.283 -2.564 0.911) 3.008 2.794 ( 1.283 2.565 0.911) 3.009 2.858 ( -0.000 -0.000 -0.553) 0.553 3.191 ( -6.327 -12.654 -4.158) 14.746 3.191 ( 6.327 12.654 -4.158) 14.746 3.236 ( -0.000 -0.000 4.985) 4.985 3.355 ( -0.000 0.000 -6.042) 6.042 3.558 ( -1.018 -2.036 2.064) 3.073 3.558 ( 1.018 2.036 2.064) 3.073 3.669 ( -5.905 -11.809 -2.517) 13.441 3.669 ( 5.905 11.809 -2.517) 13.441 3.924 ( 0.000 -0.000 -2.453) 2.453 3.965 ( -0.713 -1.425 0.106) 1.597 3.965 ( 0.713 1.425 0.106) 1.597 4.325 ( 0.000 0.000 -6.377) 6.377 4.456 ( 0.000 0.000 1.605) 1.605 4.464 ( -1.167 -2.334 -3.201) 4.130 4.464 ( 1.167 2.334 -3.201) 4.130 4.793 ( -5.138 -10.275 -1.082) 11.539 4.793 ( 5.138 10.275 -1.082) 11.539 5.225 ( -1.797 -3.594 -0.523) 4.052 5.225 ( 1.797 3.594 -0.523) 4.052 5.312 ( -0.000 -0.000 -0.109) 0.109 5.515 ( -0.000 -0.000 -0.470) 0.470 5.716 ( -2.459 -4.918 1.244) 5.637 5.716 ( 2.459 4.918 1.244) 5.637 5.844 ( 0.000 -0.000 -0.100) 0.100 5.935 ( -1.070 -2.140 -0.473) 2.439 5.935 ( 1.070 2.140 -0.473) 2.439 6.158 ( -0.535 -1.070 0.744) 1.409 6.158 ( 0.535 1.070 0.744) 1.409 6.242 ( -0.000 -0.000 0.065) 0.065 6.684 ( -0.000 -0.000 -1.242) 1.242 6.776 ( -1.415 -2.831 -1.491) 3.499 6.776 ( 1.415 2.831 -1.491) 3.499 7.473 ( -1.716 -3.433 -1.300) 4.052 7.473 ( 1.716 3.433 -1.300) 4.052 7.791 ( -0.911 -1.823 -1.044) 2.290 7.791 ( 0.911 1.823 -1.044) 2.290 7.999 ( -0.000 -0.000 0.398) 0.398 8.213 ( -0.000 -0.000 6.015) 6.015 8.509 ( -0.000 -0.000 0.694) 0.694 8.634 ( -0.783 -1.566 1.438) 2.265 8.634 ( 0.783 1.566 1.438) 2.265 8.696 ( -0.431 -0.861 0.451) 1.063 8.696 ( 0.431 0.861 0.451) 1.063 8.720 ( -0.000 -0.000 -5.635) 5.635 8.794 ( -0.000 -0.000 2.428) 2.428 8.969 ( -0.000 0.000 -1.920) 1.920 9.134 ( -1.230 -2.460 0.828) 2.872 9.134 ( 1.230 2.460 0.828) 2.872 9.302 ( -0.000 -0.000 0.837) 0.837 9.389 ( -0.330 -0.659 0.332) 0.808 9.389 ( 0.330 0.659 0.332) 0.808 9.463 ( -0.781 -1.562 -0.605) 1.848 9.463 ( 0.781 1.562 -0.605) 1.848 13.774 ( 0.000 -0.000 -0.049) 0.049 14.042 ( -2.332 -4.665 2.032) 5.597 14.042 ( 2.332 4.665 2.032) 5.597 14.331 ( -0.930 -1.860 1.327) 2.467 14.331 ( 0.930 1.860 1.327) 2.467 14.526 ( -0.000 -0.000 7.073) 7.073 16.343 ( 0.000 -0.000 -2.109) 2.109 16.465 ( -0.000 0.000 -8.266) 8.266 16.507 ( -1.509 -3.018 -2.862) 4.425 16.507 ( 1.509 3.018 -2.862) 4.425 17.280 ( -1.475 -2.949 -0.608) 3.353 17.280 ( 1.475 2.949 -0.608) 3.353 17.519 ( -0.000 -0.000 -0.319) 0.319 17.603 ( -0.413 -0.825 -0.382) 0.998 17.603 ( 0.413 0.825 -0.382) 0.998 17.874 ( -0.000 -0.000 -0.152) 0.152 18.384 ( -6.898 -13.796 -1.575) 15.505 18.384 ( 6.898 13.796 -1.575) 15.505 =================== 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 3/32076 10.0 319.858 319.858 248.484 0.000 0.000 -0.000 3/32076 20.0 58.845 58.845 62.998 0.000 0.000 -0.000 3/32076 30.0 22.568 22.568 27.388 0.000 0.000 -0.000 3/32076 40.0 11.875 11.875 15.140 0.000 0.000 -0.000 3/32076 50.0 7.466 7.466 9.752 0.000 0.000 -0.000 3/32076 60.0 5.256 5.256 6.961 0.000 0.000 -0.000 3/32076 70.0 3.993 3.993 5.334 0.000 0.000 -0.000 3/32076 80.0 3.199 3.199 4.299 0.000 0.000 -0.000 3/32076 90.0 2.663 2.663 3.596 0.000 0.000 -0.000 3/32076 100.0 2.281 2.281 3.095 0.000 0.000 -0.000 3/32076 110.0 1.996 1.996 2.724 0.000 0.000 -0.000 3/32076 120.0 1.778 1.778 2.441 0.000 0.000 -0.000 3/32076 130.0 1.605 1.605 2.220 0.000 0.000 -0.000 3/32076 140.0 1.465 1.465 2.045 0.000 0.000 -0.000 3/32076 150.0 1.349 1.349 1.903 0.000 0.000 -0.000 3/32076 160.0 1.252 1.252 1.786 0.000 0.000 -0.000 3/32076 170.0 1.170 1.170 1.688 0.000 0.000 -0.000 3/32076 180.0 1.099 1.099 1.605 0.000 0.000 -0.000 3/32076 190.0 1.037 1.037 1.533 0.000 0.000 -0.000 3/32076 200.0 0.982 0.982 1.471 0.000 0.000 -0.000 3/32076 210.0 0.934 0.934 1.416 0.000 0.000 -0.000 3/32076 220.0 0.890 0.890 1.366 0.000 0.000 -0.000 3/32076 230.0 0.851 0.851 1.322 0.000 0.000 -0.000 3/32076 240.0 0.816 0.816 1.281 0.000 0.000 -0.000 3/32076 250.0 0.784 0.784 1.243 0.000 0.000 -0.000 3/32076 260.0 0.754 0.754 1.209 0.000 0.000 -0.000 3/32076 270.0 0.727 0.727 1.176 0.000 0.000 -0.000 3/32076 280.0 0.702 0.702 1.146 0.000 0.000 -0.000 3/32076 290.0 0.678 0.678 1.118 0.000 0.000 -0.000 3/32076 300.0 0.656 0.656 1.091 0.000 0.000 -0.000 3/32076 310.0 0.636 0.636 1.065 0.000 0.000 -0.000 3/32076 320.0 0.617 0.617 1.041 0.000 0.000 -0.000 3/32076 330.0 0.599 0.599 1.018 0.000 0.000 -0.000 3/32076 340.0 0.582 0.582 0.995 0.000 0.000 -0.000 3/32076 350.0 0.566 0.566 0.974 0.000 0.000 -0.000 3/32076 360.0 0.551 0.551 0.954 0.000 0.000 -0.000 3/32076 370.0 0.537 0.537 0.934 0.000 0.000 -0.000 3/32076 380.0 0.524 0.524 0.916 0.000 0.000 -0.000 3/32076 390.0 0.511 0.511 0.897 0.000 0.000 -0.000 3/32076 400.0 0.499 0.499 0.880 0.000 0.000 -0.000 3/32076 410.0 0.487 0.487 0.863 0.000 0.000 -0.000 3/32076 420.0 0.476 0.476 0.847 0.000 0.000 -0.000 3/32076 430.0 0.465 0.465 0.831 0.000 0.000 -0.000 3/32076 440.0 0.455 0.455 0.816 0.000 0.000 -0.000 3/32076 450.0 0.445 0.445 0.802 0.000 0.000 -0.000 3/32076 460.0 0.436 0.436 0.788 0.000 0.000 -0.000 3/32076 470.0 0.427 0.427 0.774 0.000 0.000 -0.000 3/32076 480.0 0.419 0.419 0.761 0.000 0.000 -0.000 3/32076 490.0 0.411 0.411 0.748 0.000 0.000 -0.000 3/32076 500.0 0.403 0.403 0.735 0.000 0.000 -0.000 3/32076 510.0 0.395 0.395 0.723 0.000 0.000 -0.000 3/32076 520.0 0.388 0.388 0.712 0.000 0.000 -0.000 3/32076 530.0 0.381 0.381 0.700 0.000 0.000 -0.000 3/32076 540.0 0.374 0.374 0.689 0.000 0.000 -0.000 3/32076 550.0 0.367 0.367 0.679 0.000 0.000 -0.000 3/32076 560.0 0.361 0.361 0.668 0.000 0.000 -0.000 3/32076 570.0 0.355 0.355 0.658 0.000 0.000 -0.000 3/32076 580.0 0.349 0.349 0.648 0.000 0.000 -0.000 3/32076 590.0 0.343 0.343 0.639 0.000 0.000 -0.000 3/32076 600.0 0.338 0.338 0.630 0.000 0.000 -0.000 3/32076 610.0 0.332 0.332 0.621 0.000 0.000 -0.000 3/32076 620.0 0.327 0.327 0.612 0.000 0.000 -0.000 3/32076 630.0 0.322 0.322 0.603 0.000 0.000 -0.000 3/32076 640.0 0.317 0.317 0.595 0.000 0.000 -0.000 3/32076 650.0 0.313 0.313 0.587 0.000 0.000 -0.000 3/32076 660.0 0.308 0.308 0.579 0.000 0.000 -0.000 3/32076 670.0 0.303 0.303 0.571 0.000 0.000 -0.000 3/32076 680.0 0.299 0.299 0.564 0.000 0.000 -0.000 3/32076 690.0 0.295 0.295 0.556 0.000 0.000 -0.000 3/32076 700.0 0.291 0.291 0.549 0.000 0.000 -0.000 3/32076 710.0 0.287 0.287 0.542 0.000 0.000 -0.000 3/32076 720.0 0.283 0.283 0.535 0.000 0.000 -0.000 3/32076 730.0 0.279 0.279 0.529 0.000 0.000 -0.000 3/32076 740.0 0.275 0.275 0.522 0.000 0.000 -0.000 3/32076 750.0 0.272 0.272 0.516 0.000 0.000 -0.000 3/32076 760.0 0.268 0.268 0.510 0.000 0.000 -0.000 3/32076 770.0 0.265 0.265 0.504 0.000 0.000 -0.000 3/32076 780.0 0.262 0.262 0.498 0.000 0.000 -0.000 3/32076 790.0 0.258 0.258 0.492 0.000 0.000 -0.000 3/32076 800.0 0.255 0.255 0.486 0.000 0.000 -0.000 3/32076 810.0 0.252 0.252 0.481 0.000 0.000 -0.000 3/32076 820.0 0.249 0.249 0.475 0.000 0.000 -0.000 3/32076 830.0 0.246 0.246 0.470 0.000 0.000 -0.000 3/32076 840.0 0.243 0.243 0.465 0.000 0.000 -0.000 3/32076 850.0 0.240 0.240 0.460 0.000 0.000 -0.000 3/32076 860.0 0.238 0.238 0.455 0.000 0.000 -0.000 3/32076 870.0 0.235 0.235 0.450 0.000 0.000 -0.000 3/32076 880.0 0.232 0.232 0.445 0.000 0.000 -0.000 3/32076 890.0 0.230 0.230 0.441 0.000 0.000 -0.000 3/32076 900.0 0.227 0.227 0.436 0.000 0.000 -0.000 3/32076 910.0 0.225 0.225 0.432 0.000 0.000 -0.000 3/32076 920.0 0.223 0.223 0.427 0.000 0.000 -0.000 3/32076 930.0 0.220 0.220 0.423 0.000 0.000 -0.000 3/32076 940.0 0.218 0.218 0.419 0.000 0.000 -0.000 3/32076 950.0 0.216 0.216 0.414 0.000 0.000 -0.000 3/32076 960.0 0.213 0.213 0.410 0.000 0.000 -0.000 3/32076 970.0 0.211 0.211 0.406 0.000 0.000 -0.000 3/32076 980.0 0.209 0.209 0.403 0.000 0.000 -0.000 3/32076 990.0 0.207 0.207 0.399 0.000 0.000 -0.000 3/32076 1000.0 0.205 0.205 0.395 0.000 0.000 -0.000 3/32076 Thermal conductivity related properties were written into "kappa-m6611.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:10:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|