----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:06:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.089908630000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.981342779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.229591020000001 Atomic positions (fractional): *1 S 0.15477828905412 0.75000000000000 0.54180628386260 32.065 2 S 0.84522171094588 0.25000000000000 0.45819371613740 32.065 3 S 0.65477828905412 0.75000000000000 0.95819371613740 32.065 4 S 0.34522171094588 0.25000000000000 0.04180628386260 32.065 *5 S 0.97795227363303 0.25000000000000 0.83418616635736 32.065 6 S 0.02204772636697 0.75000000000000 0.16581383364264 32.065 7 S 0.47795227363303 0.25000000000000 0.66581383364264 32.065 8 S 0.52204772636697 0.75000000000000 0.33418616635736 32.065 *9 Cu 0.08394697654886 0.25000000000000 0.04439198667481 63.546 10 Cu 0.91605302345114 0.75000000000000 0.95560801332519 63.546 11 Cu 0.58394697654886 0.25000000000000 0.45560801332519 63.546 12 Cu 0.41605302345114 0.75000000000000 0.54439198667481 63.546 *13 Cu 0.55375213261121 0.25000000000000 0.88464562482607 63.546 14 Cu 0.44624786738879 0.75000000000000 0.11535437517393 63.546 15 Cu 0.05375213261121 0.25000000000000 0.61535437517393 63.546 16 Cu 0.94624786738879 0.75000000000000 0.38464562482607 63.546 *17 Ba 0.25881324147250 0.75000000000000 0.82519371388822 137.327 18 Ba 0.74118675852751 0.25000000000000 0.17480628611178 137.327 19 Ba 0.75881324147249 0.75000000000000 0.67480628611178 137.327 20 Ba 0.24118675852751 0.25000000000000 0.32519371388822 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.089908630000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.981342779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.229591020000001 Atomic positions (fractional): *1 S 0.15477828905412 0.75000000000000 0.54180628386260 32.065 > 1 2 S 0.84522171094588 0.25000000000000 0.45819371613740 32.065 > 2 3 S 0.65477828905412 0.75000000000000 0.95819371613740 32.065 > 3 4 S 0.34522171094588 0.25000000000000 0.04180628386260 32.065 > 4 *5 S 0.97795227363303 0.25000000000000 0.83418616635736 32.065 > 5 6 S 0.02204772636697 0.75000000000000 0.16581383364264 32.065 > 6 7 S 0.47795227363303 0.25000000000000 0.66581383364264 32.065 > 7 8 S 0.52204772636697 0.75000000000000 0.33418616635736 32.065 > 8 *9 Cu 0.08394697654886 0.25000000000000 0.04439198667481 63.546 > 9 10 Cu 0.91605302345114 0.75000000000000 0.95560801332519 63.546 > 10 11 Cu 0.58394697654886 0.25000000000000 0.45560801332519 63.546 > 11 12 Cu 0.41605302345114 0.75000000000000 0.54439198667481 63.546 > 12 *13 Cu 0.55375213261121 0.25000000000000 0.88464562482607 63.546 > 13 14 Cu 0.44624786738879 0.75000000000000 0.11535437517393 63.546 > 14 15 Cu 0.05375213261121 0.25000000000000 0.61535437517393 63.546 > 15 16 Cu 0.94624786738879 0.75000000000000 0.38464562482607 63.546 > 16 *17 Ba 0.25881324147250 0.75000000000000 0.82519371388822 137.327 > 17 18 Ba 0.74118675852751 0.25000000000000 0.17480628611178 137.327 > 18 19 Ba 0.75881324147249 0.75000000000000 0.67480628611178 137.327 > 19 20 Ba 0.24118675852751 0.25000000000000 0.32519371388822 137.327 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.179817260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.944028339999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.229591020000001 Atomic positions (fractional): *1 S 0.07738914452706 0.25000000000000 0.54180628386260 32.065 > 1 2 S 0.57738914452706 0.25000000000000 0.54180628386260 32.065 > 1 3 S 0.07738914452706 0.58333333333333 0.54180628386260 32.065 > 1 4 S 0.57738914452706 0.58333333333333 0.54180628386260 32.065 > 1 5 S 0.07738914452706 0.91666666666667 0.54180628386260 32.065 > 1 6 S 0.57738914452706 0.91666666666667 0.54180628386260 32.065 > 1 7 S 0.42261085547294 0.08333333333333 0.45819371613740 32.065 > 2 8 S 0.92261085547294 0.08333333333333 0.45819371613740 32.065 > 2 9 S 0.42261085547294 0.41666666666667 0.45819371613740 32.065 > 2 10 S 0.92261085547294 0.41666666666667 0.45819371613740 32.065 > 2 11 S 0.42261085547294 0.75000000000000 0.45819371613740 32.065 > 2 12 S 0.92261085547294 0.75000000000000 0.45819371613740 32.065 > 2 13 S 0.32738914452706 0.25000000000000 0.95819371613740 32.065 > 3 14 S 0.82738914452706 0.25000000000000 0.95819371613740 32.065 > 3 15 S 0.32738914452706 0.58333333333333 0.95819371613740 32.065 > 3 16 S 0.82738914452706 0.58333333333333 0.95819371613740 32.065 > 3 17 S 0.32738914452706 0.91666666666667 0.95819371613740 32.065 > 3 18 S 0.82738914452706 0.91666666666667 0.95819371613740 32.065 > 3 19 S 0.17261085547294 0.08333333333333 0.04180628386260 32.065 > 4 20 S 0.67261085547294 0.08333333333333 0.04180628386260 32.065 > 4 21 S 0.17261085547294 0.41666666666667 0.04180628386260 32.065 > 4 22 S 0.67261085547294 0.41666666666667 0.04180628386260 32.065 > 4 23 S 0.17261085547294 0.75000000000000 0.04180628386260 32.065 > 4 24 S 0.67261085547294 0.75000000000000 0.04180628386260 32.065 > 4 *25 S 0.48897613681651 0.08333333333333 0.83418616635736 32.065 > 5 26 S 0.98897613681651 0.08333333333333 0.83418616635736 32.065 > 5 27 S 0.48897613681651 0.41666666666667 0.83418616635736 32.065 > 5 28 S 0.98897613681651 0.41666666666667 0.83418616635736 32.065 > 5 29 S 0.48897613681651 0.75000000000000 0.83418616635736 32.065 > 5 30 S 0.98897613681651 0.75000000000000 0.83418616635736 32.065 > 5 31 S 0.01102386318349 0.25000000000000 0.16581383364264 32.065 > 6 32 S 0.51102386318349 0.25000000000000 0.16581383364264 32.065 > 6 33 S 0.01102386318349 0.58333333333333 0.16581383364264 32.065 > 6 34 S 0.51102386318349 0.58333333333333 0.16581383364264 32.065 > 6 35 S 0.01102386318349 0.91666666666667 0.16581383364264 32.065 > 6 36 S 0.51102386318349 0.91666666666667 0.16581383364264 32.065 > 6 37 S 0.23897613681651 0.08333333333333 0.66581383364264 32.065 > 7 38 S 0.73897613681651 0.08333333333333 0.66581383364264 32.065 > 7 39 S 0.23897613681651 0.41666666666667 0.66581383364264 32.065 > 7 40 S 0.73897613681651 0.41666666666667 0.66581383364264 32.065 > 7 41 S 0.23897613681651 0.75000000000000 0.66581383364264 32.065 > 7 42 S 0.73897613681651 0.75000000000000 0.66581383364264 32.065 > 7 43 S 0.26102386318349 0.25000000000000 0.33418616635736 32.065 > 8 44 S 0.76102386318349 0.25000000000000 0.33418616635736 32.065 > 8 45 S 0.26102386318349 0.58333333333333 0.33418616635736 32.065 > 8 46 S 0.76102386318349 0.58333333333333 0.33418616635736 32.065 > 8 47 S 0.26102386318349 0.91666666666667 0.33418616635736 32.065 > 8 48 S 0.76102386318349 0.91666666666667 0.33418616635736 32.065 > 8 *49 Cu 0.04197348827443 0.08333333333333 0.04439198667481 63.546 > 9 50 Cu 0.54197348827443 0.08333333333333 0.04439198667481 63.546 > 9 51 Cu 0.04197348827443 0.41666666666667 0.04439198667481 63.546 > 9 52 Cu 0.54197348827443 0.41666666666667 0.04439198667481 63.546 > 9 53 Cu 0.04197348827443 0.75000000000000 0.04439198667481 63.546 > 9 54 Cu 0.54197348827443 0.75000000000000 0.04439198667481 63.546 > 9 55 Cu 0.45802651172557 0.25000000000000 0.95560801332519 63.546 > 10 56 Cu 0.95802651172557 0.25000000000000 0.95560801332519 63.546 > 10 57 Cu 0.45802651172557 0.58333333333333 0.95560801332519 63.546 > 10 58 Cu 0.95802651172557 0.58333333333333 0.95560801332519 63.546 > 10 59 Cu 0.45802651172557 0.91666666666667 0.95560801332519 63.546 > 10 60 Cu 0.95802651172557 0.91666666666667 0.95560801332519 63.546 > 10 61 Cu 0.29197348827443 0.08333333333333 0.45560801332519 63.546 > 11 62 Cu 0.79197348827443 0.08333333333333 0.45560801332519 63.546 > 11 63 Cu 0.29197348827443 0.41666666666667 0.45560801332519 63.546 > 11 64 Cu 0.79197348827443 0.41666666666667 0.45560801332519 63.546 > 11 65 Cu 0.29197348827443 0.75000000000000 0.45560801332519 63.546 > 11 66 Cu 0.79197348827443 0.75000000000000 0.45560801332519 63.546 > 11 67 Cu 0.20802651172557 0.25000000000000 0.54439198667481 63.546 > 12 68 Cu 0.70802651172557 0.25000000000000 0.54439198667481 63.546 > 12 69 Cu 0.20802651172557 0.58333333333333 0.54439198667481 63.546 > 12 70 Cu 0.70802651172557 0.58333333333333 0.54439198667481 63.546 > 12 71 Cu 0.20802651172557 0.91666666666667 0.54439198667481 63.546 > 12 72 Cu 0.70802651172557 0.91666666666667 0.54439198667481 63.546 > 12 *73 Cu 0.27687606630560 0.08333333333333 0.88464562482607 63.546 > 13 74 Cu 0.77687606630560 0.08333333333333 0.88464562482607 63.546 > 13 75 Cu 0.27687606630560 0.41666666666667 0.88464562482607 63.546 > 13 76 Cu 0.77687606630560 0.41666666666667 0.88464562482607 63.546 > 13 77 Cu 0.27687606630560 0.75000000000000 0.88464562482607 63.546 > 13 78 Cu 0.77687606630560 0.75000000000000 0.88464562482607 63.546 > 13 79 Cu 0.22312393369440 0.25000000000000 0.11535437517393 63.546 > 14 80 Cu 0.72312393369440 0.25000000000000 0.11535437517393 63.546 > 14 81 Cu 0.22312393369440 0.58333333333333 0.11535437517393 63.546 > 14 82 Cu 0.72312393369440 0.58333333333333 0.11535437517393 63.546 > 14 83 Cu 0.22312393369440 0.91666666666667 0.11535437517393 63.546 > 14 84 Cu 0.72312393369440 0.91666666666667 0.11535437517393 63.546 > 14 85 Cu 0.02687606630560 0.08333333333333 0.61535437517393 63.546 > 15 86 Cu 0.52687606630560 0.08333333333333 0.61535437517393 63.546 > 15 87 Cu 0.02687606630560 0.41666666666667 0.61535437517393 63.546 > 15 88 Cu 0.52687606630560 0.41666666666667 0.61535437517393 63.546 > 15 89 Cu 0.02687606630560 0.75000000000000 0.61535437517393 63.546 > 15 90 Cu 0.52687606630560 0.75000000000000 0.61535437517393 63.546 > 15 91 Cu 0.47312393369440 0.25000000000000 0.38464562482607 63.546 > 16 92 Cu 0.97312393369440 0.25000000000000 0.38464562482607 63.546 > 16 93 Cu 0.47312393369440 0.58333333333333 0.38464562482607 63.546 > 16 94 Cu 0.97312393369440 0.58333333333333 0.38464562482607 63.546 > 16 95 Cu 0.47312393369440 0.91666666666667 0.38464562482607 63.546 > 16 96 Cu 0.97312393369440 0.91666666666667 0.38464562482607 63.546 > 16 *97 Ba 0.12940662073625 0.25000000000000 0.82519371388822 137.327 > 17 98 Ba 0.62940662073625 0.25000000000000 0.82519371388822 137.327 > 17 99 Ba 0.12940662073625 0.58333333333333 0.82519371388822 137.327 > 17 100 Ba 0.62940662073625 0.58333333333333 0.82519371388822 137.327 > 17 101 Ba 0.12940662073625 0.91666666666667 0.82519371388822 137.327 > 17 102 Ba 0.62940662073625 0.91666666666667 0.82519371388822 137.327 > 17 103 Ba 0.37059337926375 0.08333333333333 0.17480628611178 137.327 > 18 104 Ba 0.87059337926375 0.08333333333333 0.17480628611178 137.327 > 18 105 Ba 0.37059337926375 0.41666666666667 0.17480628611178 137.327 > 18 106 Ba 0.87059337926375 0.41666666666667 0.17480628611178 137.327 > 18 107 Ba 0.37059337926375 0.75000000000000 0.17480628611178 137.327 > 18 108 Ba 0.87059337926375 0.75000000000000 0.17480628611178 137.327 > 18 109 Ba 0.37940662073625 0.25000000000000 0.67480628611178 137.327 > 19 110 Ba 0.87940662073625 0.25000000000000 0.67480628611178 137.327 > 19 111 Ba 0.37940662073625 0.58333333333333 0.67480628611178 137.327 > 19 112 Ba 0.87940662073625 0.58333333333333 0.67480628611178 137.327 > 19 113 Ba 0.37940662073625 0.91666666666667 0.67480628611178 137.327 > 19 114 Ba 0.87940662073625 0.91666666666667 0.67480628611178 137.327 > 19 115 Ba 0.12059337926375 0.08333333333333 0.32519371388822 137.327 > 20 116 Ba 0.62059337926375 0.08333333333333 0.32519371388822 137.327 > 20 117 Ba 0.12059337926375 0.41666666666667 0.32519371388822 137.327 > 20 118 Ba 0.62059337926375 0.41666666666667 0.32519371388822 137.327 > 20 119 Ba 0.12059337926375 0.75000000000000 0.32519371388822 137.327 > 20 120 Ba 0.62059337926375 0.75000000000000 0.32519371388822 137.327 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.3575528 0.0000000 0.0000000 0.0000000 10.9919478 0.0000000 0.0000000 0.0000000 11.2514307 -------------------------- Born effective charges -------------------------- 1 S -2.2009021 0.0000000 -0.0484041 0.0000000 -2.0138953 0.0000000 -0.2214552 0.0000000 -2.6981519 2 S -2.2009021 0.0000000 -0.0484041 0.0000000 -2.0138953 0.0000000 -0.2214552 0.0000000 -2.6981519 3 S -2.2009021 0.0000000 0.0484041 0.0000000 -2.0138953 0.0000000 0.2214552 0.0000000 -2.6981519 4 S -2.2009021 0.0000000 0.0484041 0.0000000 -2.0138953 0.0000000 0.2214552 0.0000000 -2.6981519 5 S -2.0738079 0.0000000 -0.1228522 0.0000000 -2.8485715 0.0000000 -0.3153391 0.0000000 -2.4953852 6 S -2.0738079 0.0000000 -0.1228522 0.0000000 -2.8485715 0.0000000 -0.3153391 0.0000000 -2.4953852 7 S -2.0738079 0.0000000 0.1228522 0.0000000 -2.8485715 0.0000000 0.3153391 0.0000000 -2.4953852 8 S -2.0738079 0.0000000 0.1228522 0.0000000 -2.8485715 0.0000000 0.3153391 0.0000000 -2.4953852 9 Cu 0.7783597 0.0000000 0.1200656 0.0000000 1.2714688 0.0000000 0.1845334 0.0000000 0.6841949 10 Cu 0.7783597 0.0000000 0.1200656 0.0000000 1.2714688 0.0000000 0.1845334 0.0000000 0.6841949 11 Cu 0.7783597 0.0000000 -0.1200656 0.0000000 1.2714688 0.0000000 -0.1845334 0.0000000 0.6841949 12 Cu 0.7783597 0.0000000 -0.1200656 0.0000000 1.2714688 0.0000000 -0.1845334 0.0000000 0.6841949 13 Cu 0.5131307 0.0000000 -0.0359224 0.0000000 0.8507433 0.0000000 -0.1303204 0.0000000 1.0579797 14 Cu 0.5131307 0.0000000 -0.0359224 0.0000000 0.8507433 0.0000000 -0.1303204 0.0000000 1.0579797 15 Cu 0.5131307 0.0000000 0.0359224 0.0000000 0.8507433 0.0000000 0.1303204 0.0000000 1.0579797 16 Cu 0.5131307 0.0000000 0.0359224 0.0000000 0.8507433 0.0000000 0.1303204 0.0000000 1.0579797 17 Ba 2.9832196 0.0000000 0.3129160 0.0000000 2.7402548 0.0000000 -0.2650244 0.0000000 3.4513624 18 Ba 2.9832196 0.0000000 0.3129160 0.0000000 2.7402548 0.0000000 -0.2650244 0.0000000 3.4513624 19 Ba 2.9832196 0.0000000 -0.3129160 0.0000000 2.7402548 0.0000000 0.2650244 0.0000000 3.4513624 20 Ba 2.9832196 0.0000000 -0.3129160 0.0000000 2.7402548 0.0000000 0.2650244 0.0000000 3.4513624 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 320 - Time: 2.133 Solver_block: 200 / 320 - Time: 2.090 Solver_block: 300 / 320 - Time: 2.092 Solver_block: 320 / 320 - Time: 0.517 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.865 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), 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 2026-01-07 21:06:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:06:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.089908630000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.981342779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.229591020000001 Atomic positions (fractional): 1 S 0.15477828905412 0.75000000000000 0.54180628386260 32.065 2 S 0.84522171094588 0.25000000000000 0.45819371613740 32.065 3 S 0.65477828905412 0.75000000000000 0.95819371613740 32.065 4 S 0.34522171094588 0.25000000000000 0.04180628386260 32.065 5 S 0.97795227363303 0.25000000000000 0.83418616635736 32.065 6 S 0.02204772636697 0.75000000000000 0.16581383364264 32.065 7 S 0.47795227363303 0.25000000000000 0.66581383364264 32.065 8 S 0.52204772636697 0.75000000000000 0.33418616635736 32.065 9 Cu 0.08394697654886 0.25000000000000 0.04439198667481 63.546 10 Cu 0.91605302345114 0.75000000000000 0.95560801332519 63.546 11 Cu 0.58394697654886 0.25000000000000 0.45560801332519 63.546 12 Cu 0.41605302345114 0.75000000000000 0.54439198667481 63.546 13 Cu 0.55375213261121 0.25000000000000 0.88464562482607 63.546 14 Cu 0.44624786738879 0.75000000000000 0.11535437517393 63.546 15 Cu 0.05375213261121 0.25000000000000 0.61535437517393 63.546 16 Cu 0.94624786738879 0.75000000000000 0.38464562482607 63.546 17 Ba 0.25881324147250 0.75000000000000 0.82519371388822 137.327 18 Ba 0.74118675852751 0.25000000000000 0.17480628611178 137.327 19 Ba 0.75881324147249 0.75000000000000 0.67480628611178 137.327 20 Ba 0.24118675852751 0.25000000000000 0.32519371388822 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.179817260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.944028339999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.229591020000001 Atomic positions (fractional): 1 S 0.07738914452706 0.25000000000000 0.54180628386260 32.065 > 1 2 S 0.57738914452706 0.25000000000000 0.54180628386260 32.065 > 1 3 S 0.07738914452706 0.58333333333333 0.54180628386260 32.065 > 1 4 S 0.57738914452706 0.58333333333333 0.54180628386260 32.065 > 1 5 S 0.07738914452706 0.91666666666667 0.54180628386260 32.065 > 1 6 S 0.57738914452706 0.91666666666667 0.54180628386260 32.065 > 1 7 S 0.42261085547294 0.08333333333333 0.45819371613740 32.065 > 7 8 S 0.92261085547294 0.08333333333333 0.45819371613740 32.065 > 7 9 S 0.42261085547294 0.41666666666667 0.45819371613740 32.065 > 7 10 S 0.92261085547294 0.41666666666667 0.45819371613740 32.065 > 7 11 S 0.42261085547294 0.75000000000000 0.45819371613740 32.065 > 7 12 S 0.92261085547294 0.75000000000000 0.45819371613740 32.065 > 7 13 S 0.32738914452706 0.25000000000000 0.95819371613740 32.065 > 13 14 S 0.82738914452706 0.25000000000000 0.95819371613740 32.065 > 13 15 S 0.32738914452706 0.58333333333333 0.95819371613740 32.065 > 13 16 S 0.82738914452706 0.58333333333333 0.95819371613740 32.065 > 13 17 S 0.32738914452706 0.91666666666667 0.95819371613740 32.065 > 13 18 S 0.82738914452706 0.91666666666667 0.95819371613740 32.065 > 13 19 S 0.17261085547294 0.08333333333333 0.04180628386260 32.065 > 19 20 S 0.67261085547294 0.08333333333333 0.04180628386260 32.065 > 19 21 S 0.17261085547294 0.41666666666667 0.04180628386260 32.065 > 19 22 S 0.67261085547294 0.41666666666667 0.04180628386260 32.065 > 19 23 S 0.17261085547294 0.75000000000000 0.04180628386260 32.065 > 19 24 S 0.67261085547294 0.75000000000000 0.04180628386260 32.065 > 19 25 S 0.48897613681651 0.08333333333333 0.83418616635736 32.065 > 25 26 S 0.98897613681651 0.08333333333333 0.83418616635736 32.065 > 25 27 S 0.48897613681651 0.41666666666667 0.83418616635736 32.065 > 25 28 S 0.98897613681651 0.41666666666667 0.83418616635736 32.065 > 25 29 S 0.48897613681651 0.75000000000000 0.83418616635736 32.065 > 25 30 S 0.98897613681651 0.75000000000000 0.83418616635736 32.065 > 25 31 S 0.01102386318349 0.25000000000000 0.16581383364264 32.065 > 31 32 S 0.51102386318349 0.25000000000000 0.16581383364264 32.065 > 31 33 S 0.01102386318349 0.58333333333333 0.16581383364264 32.065 > 31 34 S 0.51102386318349 0.58333333333333 0.16581383364264 32.065 > 31 35 S 0.01102386318349 0.91666666666667 0.16581383364264 32.065 > 31 36 S 0.51102386318349 0.91666666666667 0.16581383364264 32.065 > 31 37 S 0.23897613681651 0.08333333333333 0.66581383364264 32.065 > 37 38 S 0.73897613681651 0.08333333333333 0.66581383364264 32.065 > 37 39 S 0.23897613681651 0.41666666666667 0.66581383364264 32.065 > 37 40 S 0.73897613681651 0.41666666666667 0.66581383364264 32.065 > 37 41 S 0.23897613681651 0.75000000000000 0.66581383364264 32.065 > 37 42 S 0.73897613681651 0.75000000000000 0.66581383364264 32.065 > 37 43 S 0.26102386318349 0.25000000000000 0.33418616635736 32.065 > 43 44 S 0.76102386318349 0.25000000000000 0.33418616635736 32.065 > 43 45 S 0.26102386318349 0.58333333333333 0.33418616635736 32.065 > 43 46 S 0.76102386318349 0.58333333333333 0.33418616635736 32.065 > 43 47 S 0.26102386318349 0.91666666666667 0.33418616635736 32.065 > 43 48 S 0.76102386318349 0.91666666666667 0.33418616635736 32.065 > 43 49 Cu 0.04197348827443 0.08333333333333 0.04439198667481 63.546 > 49 50 Cu 0.54197348827443 0.08333333333333 0.04439198667481 63.546 > 49 51 Cu 0.04197348827443 0.41666666666667 0.04439198667481 63.546 > 49 52 Cu 0.54197348827443 0.41666666666667 0.04439198667481 63.546 > 49 53 Cu 0.04197348827443 0.75000000000000 0.04439198667481 63.546 > 49 54 Cu 0.54197348827443 0.75000000000000 0.04439198667481 63.546 > 49 55 Cu 0.45802651172557 0.25000000000000 0.95560801332519 63.546 > 55 56 Cu 0.95802651172557 0.25000000000000 0.95560801332519 63.546 > 55 57 Cu 0.45802651172557 0.58333333333333 0.95560801332519 63.546 > 55 58 Cu 0.95802651172557 0.58333333333333 0.95560801332519 63.546 > 55 59 Cu 0.45802651172557 0.91666666666667 0.95560801332519 63.546 > 55 60 Cu 0.95802651172557 0.91666666666667 0.95560801332519 63.546 > 55 61 Cu 0.29197348827443 0.08333333333333 0.45560801332519 63.546 > 61 62 Cu 0.79197348827443 0.08333333333333 0.45560801332519 63.546 > 61 63 Cu 0.29197348827443 0.41666666666667 0.45560801332519 63.546 > 61 64 Cu 0.79197348827443 0.41666666666667 0.45560801332519 63.546 > 61 65 Cu 0.29197348827443 0.75000000000000 0.45560801332519 63.546 > 61 66 Cu 0.79197348827443 0.75000000000000 0.45560801332519 63.546 > 61 67 Cu 0.20802651172557 0.25000000000000 0.54439198667481 63.546 > 67 68 Cu 0.70802651172557 0.25000000000000 0.54439198667481 63.546 > 67 69 Cu 0.20802651172557 0.58333333333333 0.54439198667481 63.546 > 67 70 Cu 0.70802651172557 0.58333333333333 0.54439198667481 63.546 > 67 71 Cu 0.20802651172557 0.91666666666667 0.54439198667481 63.546 > 67 72 Cu 0.70802651172557 0.91666666666667 0.54439198667481 63.546 > 67 73 Cu 0.27687606630560 0.08333333333333 0.88464562482607 63.546 > 73 74 Cu 0.77687606630560 0.08333333333333 0.88464562482607 63.546 > 73 75 Cu 0.27687606630560 0.41666666666667 0.88464562482607 63.546 > 73 76 Cu 0.77687606630560 0.41666666666667 0.88464562482607 63.546 > 73 77 Cu 0.27687606630560 0.75000000000000 0.88464562482607 63.546 > 73 78 Cu 0.77687606630560 0.75000000000000 0.88464562482607 63.546 > 73 79 Cu 0.22312393369440 0.25000000000000 0.11535437517393 63.546 > 79 80 Cu 0.72312393369440 0.25000000000000 0.11535437517393 63.546 > 79 81 Cu 0.22312393369440 0.58333333333333 0.11535437517393 63.546 > 79 82 Cu 0.72312393369440 0.58333333333333 0.11535437517393 63.546 > 79 83 Cu 0.22312393369440 0.91666666666667 0.11535437517393 63.546 > 79 84 Cu 0.72312393369440 0.91666666666667 0.11535437517393 63.546 > 79 85 Cu 0.02687606630560 0.08333333333333 0.61535437517393 63.546 > 85 86 Cu 0.52687606630560 0.08333333333333 0.61535437517393 63.546 > 85 87 Cu 0.02687606630560 0.41666666666667 0.61535437517393 63.546 > 85 88 Cu 0.52687606630560 0.41666666666667 0.61535437517393 63.546 > 85 89 Cu 0.02687606630560 0.75000000000000 0.61535437517393 63.546 > 85 90 Cu 0.52687606630560 0.75000000000000 0.61535437517393 63.546 > 85 91 Cu 0.47312393369440 0.25000000000000 0.38464562482607 63.546 > 91 92 Cu 0.97312393369440 0.25000000000000 0.38464562482607 63.546 > 91 93 Cu 0.47312393369440 0.58333333333333 0.38464562482607 63.546 > 91 94 Cu 0.97312393369440 0.58333333333333 0.38464562482607 63.546 > 91 95 Cu 0.47312393369440 0.91666666666667 0.38464562482607 63.546 > 91 96 Cu 0.97312393369440 0.91666666666667 0.38464562482607 63.546 > 91 97 Ba 0.12940662073625 0.25000000000000 0.82519371388822 137.327 > 97 98 Ba 0.62940662073625 0.25000000000000 0.82519371388822 137.327 > 97 99 Ba 0.12940662073625 0.58333333333333 0.82519371388822 137.327 > 97 100 Ba 0.62940662073625 0.58333333333333 0.82519371388822 137.327 > 97 101 Ba 0.12940662073625 0.91666666666667 0.82519371388822 137.327 > 97 102 Ba 0.62940662073625 0.91666666666667 0.82519371388822 137.327 > 97 103 Ba 0.37059337926375 0.08333333333333 0.17480628611178 137.327 > 103 104 Ba 0.87059337926375 0.08333333333333 0.17480628611178 137.327 > 103 105 Ba 0.37059337926375 0.41666666666667 0.17480628611178 137.327 > 103 106 Ba 0.87059337926375 0.41666666666667 0.17480628611178 137.327 > 103 107 Ba 0.37059337926375 0.75000000000000 0.17480628611178 137.327 > 103 108 Ba 0.87059337926375 0.75000000000000 0.17480628611178 137.327 > 103 109 Ba 0.37940662073625 0.25000000000000 0.67480628611178 137.327 > 109 110 Ba 0.87940662073625 0.25000000000000 0.67480628611178 137.327 > 109 111 Ba 0.37940662073625 0.58333333333333 0.67480628611178 137.327 > 109 112 Ba 0.87940662073625 0.58333333333333 0.67480628611178 137.327 > 109 113 Ba 0.37940662073625 0.91666666666667 0.67480628611178 137.327 > 109 114 Ba 0.87940662073625 0.91666666666667 0.67480628611178 137.327 > 109 115 Ba 0.12059337926375 0.08333333333333 0.32519371388822 137.327 > 115 116 Ba 0.62059337926375 0.08333333333333 0.32519371388822 137.327 > 115 117 Ba 0.12059337926375 0.41666666666667 0.32519371388822 137.327 > 115 118 Ba 0.62059337926375 0.41666666666667 0.32519371388822 137.327 > 115 119 Ba 0.12059337926375 0.75000000000000 0.32519371388822 137.327 > 115 120 Ba 0.62059337926375 0.75000000000000 0.32519371388822 137.327 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.3575528 0.0000000 0.0000000 0.0000000 10.9919478 0.0000000 0.0000000 0.0000000 11.2514307 -------------------------- Born effective charges -------------------------- 1 S -2.2009021 0.0000000 -0.0484041 0.0000000 -2.0138953 0.0000000 -0.2214552 0.0000000 -2.6981519 2 S -2.2009021 0.0000000 -0.0484041 0.0000000 -2.0138953 0.0000000 -0.2214552 0.0000000 -2.6981519 3 S -2.2009021 0.0000000 0.0484041 0.0000000 -2.0138953 0.0000000 0.2214552 0.0000000 -2.6981519 4 S -2.2009021 0.0000000 0.0484041 0.0000000 -2.0138953 0.0000000 0.2214552 0.0000000 -2.6981519 5 S -2.0738079 0.0000000 -0.1228522 0.0000000 -2.8485715 0.0000000 -0.3153391 0.0000000 -2.4953852 6 S -2.0738079 0.0000000 -0.1228522 0.0000000 -2.8485715 0.0000000 -0.3153391 0.0000000 -2.4953852 7 S -2.0738079 0.0000000 0.1228522 0.0000000 -2.8485715 0.0000000 0.3153391 0.0000000 -2.4953852 8 S -2.0738079 0.0000000 0.1228522 0.0000000 -2.8485715 0.0000000 0.3153391 0.0000000 -2.4953852 9 Cu 0.7783597 0.0000000 0.1200656 0.0000000 1.2714688 0.0000000 0.1845334 0.0000000 0.6841949 10 Cu 0.7783597 0.0000000 0.1200656 0.0000000 1.2714688 0.0000000 0.1845334 0.0000000 0.6841949 11 Cu 0.7783597 0.0000000 -0.1200656 0.0000000 1.2714688 0.0000000 -0.1845334 0.0000000 0.6841949 12 Cu 0.7783597 0.0000000 -0.1200656 0.0000000 1.2714688 0.0000000 -0.1845334 0.0000000 0.6841949 13 Cu 0.5131307 0.0000000 -0.0359224 0.0000000 0.8507433 0.0000000 -0.1303204 0.0000000 1.0579797 14 Cu 0.5131307 0.0000000 -0.0359224 0.0000000 0.8507433 0.0000000 -0.1303204 0.0000000 1.0579797 15 Cu 0.5131307 0.0000000 0.0359224 0.0000000 0.8507433 0.0000000 0.1303204 0.0000000 1.0579797 16 Cu 0.5131307 0.0000000 0.0359224 0.0000000 0.8507433 0.0000000 0.1303204 0.0000000 1.0579797 17 Ba 2.9832196 0.0000000 0.3129160 0.0000000 2.7402548 0.0000000 -0.2650244 0.0000000 3.4513624 18 Ba 2.9832196 0.0000000 0.3129160 0.0000000 2.7402548 0.0000000 -0.2650244 0.0000000 3.4513624 19 Ba 2.9832196 0.0000000 -0.3129160 0.0000000 2.7402548 0.0000000 0.2650244 0.0000000 3.4513624 20 Ba 2.9832196 0.0000000 -0.3129160 0.0000000 2.7402548 0.0000000 0.2650244 0.0000000 3.4513624 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:06:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:06:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.089908630000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.981342779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.229591020000001 Atomic positions (fractional): 1 S 0.15477828905412 0.75000000000000 0.54180628386260 32.065 2 S 0.84522171094588 0.25000000000000 0.45819371613740 32.065 3 S 0.65477828905412 0.75000000000000 0.95819371613740 32.065 4 S 0.34522171094588 0.25000000000000 0.04180628386260 32.065 5 S 0.97795227363303 0.25000000000000 0.83418616635736 32.065 6 S 0.02204772636697 0.75000000000000 0.16581383364264 32.065 7 S 0.47795227363303 0.25000000000000 0.66581383364264 32.065 8 S 0.52204772636697 0.75000000000000 0.33418616635736 32.065 9 Cu 0.08394697654886 0.25000000000000 0.04439198667481 63.546 10 Cu 0.91605302345114 0.75000000000000 0.95560801332519 63.546 11 Cu 0.58394697654886 0.25000000000000 0.45560801332519 63.546 12 Cu 0.41605302345114 0.75000000000000 0.54439198667481 63.546 13 Cu 0.55375213261121 0.25000000000000 0.88464562482607 63.546 14 Cu 0.44624786738879 0.75000000000000 0.11535437517393 63.546 15 Cu 0.05375213261121 0.25000000000000 0.61535437517393 63.546 16 Cu 0.94624786738879 0.75000000000000 0.38464562482607 63.546 17 Ba 0.25881324147250 0.75000000000000 0.82519371388822 137.327 18 Ba 0.74118675852751 0.25000000000000 0.17480628611178 137.327 19 Ba 0.75881324147249 0.75000000000000 0.67480628611178 137.327 20 Ba 0.24118675852751 0.25000000000000 0.32519371388822 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.179817260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.944028339999997 0.000000000000000 c 0.000000000000000 0.000000000000000 10.229591020000001 Atomic positions (fractional): 1 S 0.07738914452706 0.25000000000000 0.54180628386260 32.065 > 1 2 S 0.57738914452706 0.25000000000000 0.54180628386260 32.065 > 1 3 S 0.07738914452706 0.58333333333333 0.54180628386260 32.065 > 1 4 S 0.57738914452706 0.58333333333333 0.54180628386260 32.065 > 1 5 S 0.07738914452706 0.91666666666667 0.54180628386260 32.065 > 1 6 S 0.57738914452706 0.91666666666667 0.54180628386260 32.065 > 1 7 S 0.42261085547294 0.08333333333333 0.45819371613740 32.065 > 7 8 S 0.92261085547294 0.08333333333333 0.45819371613740 32.065 > 7 9 S 0.42261085547294 0.41666666666667 0.45819371613740 32.065 > 7 10 S 0.92261085547294 0.41666666666667 0.45819371613740 32.065 > 7 11 S 0.42261085547294 0.75000000000000 0.45819371613740 32.065 > 7 12 S 0.92261085547294 0.75000000000000 0.45819371613740 32.065 > 7 13 S 0.32738914452706 0.25000000000000 0.95819371613740 32.065 > 13 14 S 0.82738914452706 0.25000000000000 0.95819371613740 32.065 > 13 15 S 0.32738914452706 0.58333333333333 0.95819371613740 32.065 > 13 16 S 0.82738914452706 0.58333333333333 0.95819371613740 32.065 > 13 17 S 0.32738914452706 0.91666666666667 0.95819371613740 32.065 > 13 18 S 0.82738914452706 0.91666666666667 0.95819371613740 32.065 > 13 19 S 0.17261085547294 0.08333333333333 0.04180628386260 32.065 > 19 20 S 0.67261085547294 0.08333333333333 0.04180628386260 32.065 > 19 21 S 0.17261085547294 0.41666666666667 0.04180628386260 32.065 > 19 22 S 0.67261085547294 0.41666666666667 0.04180628386260 32.065 > 19 23 S 0.17261085547294 0.75000000000000 0.04180628386260 32.065 > 19 24 S 0.67261085547294 0.75000000000000 0.04180628386260 32.065 > 19 25 S 0.48897613681651 0.08333333333333 0.83418616635736 32.065 > 25 26 S 0.98897613681651 0.08333333333333 0.83418616635736 32.065 > 25 27 S 0.48897613681651 0.41666666666667 0.83418616635736 32.065 > 25 28 S 0.98897613681651 0.41666666666667 0.83418616635736 32.065 > 25 29 S 0.48897613681651 0.75000000000000 0.83418616635736 32.065 > 25 30 S 0.98897613681651 0.75000000000000 0.83418616635736 32.065 > 25 31 S 0.01102386318349 0.25000000000000 0.16581383364264 32.065 > 31 32 S 0.51102386318349 0.25000000000000 0.16581383364264 32.065 > 31 33 S 0.01102386318349 0.58333333333333 0.16581383364264 32.065 > 31 34 S 0.51102386318349 0.58333333333333 0.16581383364264 32.065 > 31 35 S 0.01102386318349 0.91666666666667 0.16581383364264 32.065 > 31 36 S 0.51102386318349 0.91666666666667 0.16581383364264 32.065 > 31 37 S 0.23897613681651 0.08333333333333 0.66581383364264 32.065 > 37 38 S 0.73897613681651 0.08333333333333 0.66581383364264 32.065 > 37 39 S 0.23897613681651 0.41666666666667 0.66581383364264 32.065 > 37 40 S 0.73897613681651 0.41666666666667 0.66581383364264 32.065 > 37 41 S 0.23897613681651 0.75000000000000 0.66581383364264 32.065 > 37 42 S 0.73897613681651 0.75000000000000 0.66581383364264 32.065 > 37 43 S 0.26102386318349 0.25000000000000 0.33418616635736 32.065 > 43 44 S 0.76102386318349 0.25000000000000 0.33418616635736 32.065 > 43 45 S 0.26102386318349 0.58333333333333 0.33418616635736 32.065 > 43 46 S 0.76102386318349 0.58333333333333 0.33418616635736 32.065 > 43 47 S 0.26102386318349 0.91666666666667 0.33418616635736 32.065 > 43 48 S 0.76102386318349 0.91666666666667 0.33418616635736 32.065 > 43 49 Cu 0.04197348827443 0.08333333333333 0.04439198667481 63.546 > 49 50 Cu 0.54197348827443 0.08333333333333 0.04439198667481 63.546 > 49 51 Cu 0.04197348827443 0.41666666666667 0.04439198667481 63.546 > 49 52 Cu 0.54197348827443 0.41666666666667 0.04439198667481 63.546 > 49 53 Cu 0.04197348827443 0.75000000000000 0.04439198667481 63.546 > 49 54 Cu 0.54197348827443 0.75000000000000 0.04439198667481 63.546 > 49 55 Cu 0.45802651172557 0.25000000000000 0.95560801332519 63.546 > 55 56 Cu 0.95802651172557 0.25000000000000 0.95560801332519 63.546 > 55 57 Cu 0.45802651172557 0.58333333333333 0.95560801332519 63.546 > 55 58 Cu 0.95802651172557 0.58333333333333 0.95560801332519 63.546 > 55 59 Cu 0.45802651172557 0.91666666666667 0.95560801332519 63.546 > 55 60 Cu 0.95802651172557 0.91666666666667 0.95560801332519 63.546 > 55 61 Cu 0.29197348827443 0.08333333333333 0.45560801332519 63.546 > 61 62 Cu 0.79197348827443 0.08333333333333 0.45560801332519 63.546 > 61 63 Cu 0.29197348827443 0.41666666666667 0.45560801332519 63.546 > 61 64 Cu 0.79197348827443 0.41666666666667 0.45560801332519 63.546 > 61 65 Cu 0.29197348827443 0.75000000000000 0.45560801332519 63.546 > 61 66 Cu 0.79197348827443 0.75000000000000 0.45560801332519 63.546 > 61 67 Cu 0.20802651172557 0.25000000000000 0.54439198667481 63.546 > 67 68 Cu 0.70802651172557 0.25000000000000 0.54439198667481 63.546 > 67 69 Cu 0.20802651172557 0.58333333333333 0.54439198667481 63.546 > 67 70 Cu 0.70802651172557 0.58333333333333 0.54439198667481 63.546 > 67 71 Cu 0.20802651172557 0.91666666666667 0.54439198667481 63.546 > 67 72 Cu 0.70802651172557 0.91666666666667 0.54439198667481 63.546 > 67 73 Cu 0.27687606630560 0.08333333333333 0.88464562482607 63.546 > 73 74 Cu 0.77687606630560 0.08333333333333 0.88464562482607 63.546 > 73 75 Cu 0.27687606630560 0.41666666666667 0.88464562482607 63.546 > 73 76 Cu 0.77687606630560 0.41666666666667 0.88464562482607 63.546 > 73 77 Cu 0.27687606630560 0.75000000000000 0.88464562482607 63.546 > 73 78 Cu 0.77687606630560 0.75000000000000 0.88464562482607 63.546 > 73 79 Cu 0.22312393369440 0.25000000000000 0.11535437517393 63.546 > 79 80 Cu 0.72312393369440 0.25000000000000 0.11535437517393 63.546 > 79 81 Cu 0.22312393369440 0.58333333333333 0.11535437517393 63.546 > 79 82 Cu 0.72312393369440 0.58333333333333 0.11535437517393 63.546 > 79 83 Cu 0.22312393369440 0.91666666666667 0.11535437517393 63.546 > 79 84 Cu 0.72312393369440 0.91666666666667 0.11535437517393 63.546 > 79 85 Cu 0.02687606630560 0.08333333333333 0.61535437517393 63.546 > 85 86 Cu 0.52687606630560 0.08333333333333 0.61535437517393 63.546 > 85 87 Cu 0.02687606630560 0.41666666666667 0.61535437517393 63.546 > 85 88 Cu 0.52687606630560 0.41666666666667 0.61535437517393 63.546 > 85 89 Cu 0.02687606630560 0.75000000000000 0.61535437517393 63.546 > 85 90 Cu 0.52687606630560 0.75000000000000 0.61535437517393 63.546 > 85 91 Cu 0.47312393369440 0.25000000000000 0.38464562482607 63.546 > 91 92 Cu 0.97312393369440 0.25000000000000 0.38464562482607 63.546 > 91 93 Cu 0.47312393369440 0.58333333333333 0.38464562482607 63.546 > 91 94 Cu 0.97312393369440 0.58333333333333 0.38464562482607 63.546 > 91 95 Cu 0.47312393369440 0.91666666666667 0.38464562482607 63.546 > 91 96 Cu 0.97312393369440 0.91666666666667 0.38464562482607 63.546 > 91 97 Ba 0.12940662073625 0.25000000000000 0.82519371388822 137.327 > 97 98 Ba 0.62940662073625 0.25000000000000 0.82519371388822 137.327 > 97 99 Ba 0.12940662073625 0.58333333333333 0.82519371388822 137.327 > 97 100 Ba 0.62940662073625 0.58333333333333 0.82519371388822 137.327 > 97 101 Ba 0.12940662073625 0.91666666666667 0.82519371388822 137.327 > 97 102 Ba 0.62940662073625 0.91666666666667 0.82519371388822 137.327 > 97 103 Ba 0.37059337926375 0.08333333333333 0.17480628611178 137.327 > 103 104 Ba 0.87059337926375 0.08333333333333 0.17480628611178 137.327 > 103 105 Ba 0.37059337926375 0.41666666666667 0.17480628611178 137.327 > 103 106 Ba 0.87059337926375 0.41666666666667 0.17480628611178 137.327 > 103 107 Ba 0.37059337926375 0.75000000000000 0.17480628611178 137.327 > 103 108 Ba 0.87059337926375 0.75000000000000 0.17480628611178 137.327 > 103 109 Ba 0.37940662073625 0.25000000000000 0.67480628611178 137.327 > 109 110 Ba 0.87940662073625 0.25000000000000 0.67480628611178 137.327 > 109 111 Ba 0.37940662073625 0.58333333333333 0.67480628611178 137.327 > 109 112 Ba 0.87940662073625 0.58333333333333 0.67480628611178 137.327 > 109 113 Ba 0.37940662073625 0.91666666666667 0.67480628611178 137.327 > 109 114 Ba 0.87940662073625 0.91666666666667 0.67480628611178 137.327 > 109 115 Ba 0.12059337926375 0.08333333333333 0.32519371388822 137.327 > 115 116 Ba 0.62059337926375 0.08333333333333 0.32519371388822 137.327 > 115 117 Ba 0.12059337926375 0.41666666666667 0.32519371388822 137.327 > 115 118 Ba 0.62059337926375 0.41666666666667 0.32519371388822 137.327 > 115 119 Ba 0.12059337926375 0.75000000000000 0.32519371388822 137.327 > 115 120 Ba 0.62059337926375 0.75000000000000 0.32519371388822 137.327 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.3575528 0.0000000 0.0000000 0.0000000 10.9919478 0.0000000 0.0000000 0.0000000 11.2514307 -------------------------- Born effective charges -------------------------- 1 S -2.2009021 0.0000000 -0.0484041 0.0000000 -2.0138953 0.0000000 -0.2214552 0.0000000 -2.6981519 2 S -2.2009021 0.0000000 -0.0484041 0.0000000 -2.0138953 0.0000000 -0.2214552 0.0000000 -2.6981519 3 S -2.2009021 0.0000000 0.0484041 0.0000000 -2.0138953 0.0000000 0.2214552 0.0000000 -2.6981519 4 S -2.2009021 0.0000000 0.0484041 0.0000000 -2.0138953 0.0000000 0.2214552 0.0000000 -2.6981519 5 S -2.0738079 0.0000000 -0.1228522 0.0000000 -2.8485715 0.0000000 -0.3153391 0.0000000 -2.4953852 6 S -2.0738079 0.0000000 -0.1228522 0.0000000 -2.8485715 0.0000000 -0.3153391 0.0000000 -2.4953852 7 S -2.0738079 0.0000000 0.1228522 0.0000000 -2.8485715 0.0000000 0.3153391 0.0000000 -2.4953852 8 S -2.0738079 0.0000000 0.1228522 0.0000000 -2.8485715 0.0000000 0.3153391 0.0000000 -2.4953852 9 Cu 0.7783597 0.0000000 0.1200656 0.0000000 1.2714688 0.0000000 0.1845334 0.0000000 0.6841949 10 Cu 0.7783597 0.0000000 0.1200656 0.0000000 1.2714688 0.0000000 0.1845334 0.0000000 0.6841949 11 Cu 0.7783597 0.0000000 -0.1200656 0.0000000 1.2714688 0.0000000 -0.1845334 0.0000000 0.6841949 12 Cu 0.7783597 0.0000000 -0.1200656 0.0000000 1.2714688 0.0000000 -0.1845334 0.0000000 0.6841949 13 Cu 0.5131307 0.0000000 -0.0359224 0.0000000 0.8507433 0.0000000 -0.1303204 0.0000000 1.0579797 14 Cu 0.5131307 0.0000000 -0.0359224 0.0000000 0.8507433 0.0000000 -0.1303204 0.0000000 1.0579797 15 Cu 0.5131307 0.0000000 0.0359224 0.0000000 0.8507433 0.0000000 0.1303204 0.0000000 1.0579797 16 Cu 0.5131307 0.0000000 0.0359224 0.0000000 0.8507433 0.0000000 0.1303204 0.0000000 1.0579797 17 Ba 2.9832196 0.0000000 0.3129160 0.0000000 2.7402548 0.0000000 -0.2650244 0.0000000 3.4513624 18 Ba 2.9832196 0.0000000 0.3129160 0.0000000 2.7402548 0.0000000 -0.2650244 0.0000000 3.4513624 19 Ba 2.9832196 0.0000000 -0.3129160 0.0000000 2.7402548 0.0000000 0.2650244 0.0000000 3.4513624 20 Ba 2.9832196 0.0000000 -0.3129160 0.0000000 2.7402548 0.0000000 0.2650244 0.0000000 3.4513624 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) 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 13 5 ] 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: 293, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.706 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.208 ( 0.000 0.000 0.000) 0.000 2.306 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.413 ( 0.000 0.000 0.000) 0.000 2.487 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.731 ( 0.000 0.000 0.000) 0.000 2.785 ( 0.000 0.000 0.000) 0.000 2.867 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 2.921 ( 0.000 0.000 0.000) 0.000 2.997 ( 0.000 0.000 0.000) 0.000 3.131 ( 0.000 0.000 0.000) 0.000 3.157 ( 0.000 0.000 0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.303 ( 0.000 0.000 0.000) 0.000 3.350 ( 0.000 0.000 0.000) 0.000 3.572 ( 0.000 0.000 0.000) 0.000 3.688 ( 0.000 0.000 0.000) 0.000 3.728 ( 0.000 0.000 0.000) 0.000 3.775 ( 0.000 0.000 0.000) 0.000 3.838 ( 0.000 0.000 0.000) 0.000 4.137 ( 0.000 0.000 0.000) 0.000 4.247 ( 0.000 0.000 0.000) 0.000 4.300 ( 0.000 0.000 0.000) 0.000 4.326 ( 0.000 0.000 0.000) 0.000 5.284 ( 0.000 0.000 0.000) 0.000 5.366 ( 0.000 0.000 0.000) 0.000 5.373 ( 0.000 0.000 0.000) 0.000 5.467 ( 0.000 0.000 0.000) 0.000 5.986 ( 0.000 0.000 0.000) 0.000 6.191 ( 0.000 0.000 0.000) 0.000 6.369 ( 0.000 0.000 0.000) 0.000 6.465 ( 0.000 0.000 0.000) 0.000 6.626 ( 0.000 0.000 0.000) 0.000 6.884 ( 0.000 0.000 0.000) 0.000 6.960 ( 0.000 0.000 0.000) 0.000 7.260 ( 0.000 0.000 0.000) 0.000 7.611 ( 0.000 0.000 0.000) 0.000 7.845 ( 0.000 0.000 0.000) 0.000 7.936 ( 0.000 0.000 0.000) 0.000 7.979 ( 0.000 0.000 0.000) 0.000 8.217 ( 0.000 0.000 0.000) 0.000 8.407 ( 0.000 0.000 0.000) 0.000 8.418 ( 0.000 0.000 0.000) 0.000 8.438 ( 0.000 0.000 0.000) 0.000 8.438 ( 0.000 0.000 0.000) 0.000 8.578 ( 0.000 0.000 0.000) 0.000 9.014 ( 0.000 0.000 0.000) 0.000 9.140 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 23.673 0.000 0.000) 23.673 0.533 ( 28.355 0.000 0.000) 28.355 0.772 ( 40.405 0.000 0.000) 40.405 1.717 ( -3.544 0.000 0.000) 3.544 1.737 ( 3.294 0.000 0.000) 3.294 2.051 ( -4.905 0.000 0.000) 4.905 2.075 ( -11.814 0.000 0.000) 11.814 2.087 ( -2.965 0.000 0.000) 2.965 2.218 ( -6.889 0.000 0.000) 6.889 2.461 ( 4.641 0.000 0.000) 4.641 2.481 ( 4.585 0.000 0.000) 4.585 2.492 ( -1.206 0.000 0.000) 1.206 2.494 ( -2.319 0.000 0.000) 2.319 2.623 ( 1.606 0.000 0.000) 1.606 2.754 ( 2.236 0.000 0.000) 2.236 2.806 ( 3.537 0.000 0.000) 3.537 2.823 ( 5.523 0.000 0.000) 5.523 2.858 ( -1.666 0.000 0.000) 1.666 2.874 ( 0.742 0.000 0.000) 0.742 2.877 ( -6.568 0.000 0.000) 6.568 2.990 ( -0.812 0.000 0.000) 0.812 3.108 ( -2.036 0.000 0.000) 2.036 3.126 ( -4.567 0.000 0.000) 4.567 3.168 ( 1.268 0.000 0.000) 1.268 3.338 ( -1.282 0.000 0.000) 1.282 3.356 ( -0.432 0.000 0.000) 0.432 3.392 ( 1.967 0.000 0.000) 1.967 3.483 ( -7.600 0.000 0.000) 7.600 3.711 ( -0.734 0.000 0.000) 0.734 3.788 ( 1.304 0.000 0.000) 1.304 3.904 ( 5.065 0.000 0.000) 5.065 3.908 ( -0.460 0.000 0.000) 0.460 4.136 ( 0.466 0.000 0.000) 0.466 4.250 ( 0.284 0.000 0.000) 0.284 4.290 ( -1.086 0.000 0.000) 1.086 4.324 ( -0.939 0.000 0.000) 0.939 5.376 ( 1.055 0.000 0.000) 1.055 5.417 ( 4.561 0.000 0.000) 4.561 5.464 ( -0.345 0.000 0.000) 0.345 6.032 ( 5.142 0.000 0.000) 5.142 6.086 ( -9.630 0.000 0.000) 9.630 6.372 ( 0.309 0.000 0.000) 0.309 6.455 ( -1.123 0.000 0.000) 1.123 6.623 ( 4.782 0.000 0.000) 4.782 6.651 ( 2.607 0.000 0.000) 2.607 6.851 ( -7.260 0.000 0.000) 7.260 6.940 ( -0.167 0.000 0.000) 0.167 7.223 ( -3.932 0.000 0.000) 3.932 7.624 ( 1.226 0.000 0.000) 1.226 7.826 ( -2.003 0.000 0.000) 2.003 7.941 ( 0.480 0.000 0.000) 0.480 7.978 ( -0.172 0.000 0.000) 0.172 8.247 ( 2.909 0.000 0.000) 2.909 8.407 ( 0.031 0.000 0.000) 0.031 8.417 ( -0.143 0.000 0.000) 0.143 8.427 ( -1.112 0.000 0.000) 1.112 8.492 ( 1.567 0.000 0.000) 1.567 8.585 ( 0.574 0.000 0.000) 0.574 9.015 ( 0.137 0.000 0.000) 0.137 9.126 ( -1.435 0.000 0.000) 1.435 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 20.683 0.000 0.000) 20.683 1.028 ( 25.421 0.000 0.000) 25.421 1.364 ( 11.569 0.000 0.000) 11.569 1.669 ( 9.697 0.000 0.000) 9.697 1.796 ( -9.590 0.000 0.000) 9.590 1.837 ( -1.370 0.000 0.000) 1.370 2.019 ( 2.455 0.000 0.000) 2.455 2.023 ( -3.655 0.000 0.000) 3.655 2.083 ( -7.547 0.000 0.000) 7.547 2.451 ( -2.084 0.000 0.000) 2.084 2.462 ( -1.723 0.000 0.000) 1.723 2.529 ( 2.606 0.000 0.000) 2.606 2.544 ( 2.006 0.000 0.000) 2.006 2.648 ( -17.255 0.000 0.000) 17.255 2.672 ( 3.651 0.000 0.000) 3.651 2.808 ( 3.217 0.000 0.000) 3.217 2.813 ( -3.129 0.000 0.000) 3.129 2.868 ( 2.864 0.000 0.000) 2.864 2.895 ( 1.529 0.000 0.000) 1.529 2.931 ( 4.855 0.000 0.000) 4.855 2.966 ( -1.808 0.000 0.000) 1.808 3.091 ( 1.289 0.000 0.000) 1.289 3.110 ( 1.059 0.000 0.000) 1.059 3.204 ( 2.530 0.000 0.000) 2.530 3.254 ( -11.725 0.000 0.000) 11.725 3.305 ( -2.350 0.000 0.000) 2.350 3.339 ( -1.019 0.000 0.000) 1.019 3.413 ( -3.472 0.000 0.000) 3.472 3.727 ( 2.417 0.000 0.000) 2.417 3.807 ( -0.069 0.000 0.000) 0.069 3.913 ( 1.609 0.000 0.000) 1.609 3.973 ( 1.655 0.000 0.000) 1.655 4.168 ( 2.921 0.000 0.000) 2.921 4.251 ( -0.405 0.000 0.000) 0.405 4.267 ( -1.073 0.000 0.000) 1.073 4.297 ( -1.944 0.000 0.000) 1.944 5.401 ( 1.614 0.000 0.000) 1.614 5.453 ( -0.899 0.000 0.000) 0.899 5.529 ( 7.482 0.000 0.000) 7.482 5.886 ( -11.388 0.000 0.000) 11.388 6.173 ( 9.994 0.000 0.000) 9.994 6.382 ( 0.771 0.000 0.000) 0.771 6.428 ( -1.587 0.000 0.000) 1.587 6.605 ( -9.880 0.000 0.000) 9.880 6.712 ( 3.710 0.000 0.000) 3.710 6.766 ( 1.259 0.000 0.000) 1.259 6.952 ( 1.577 0.000 0.000) 1.577 7.127 ( -6.071 0.000 0.000) 6.071 7.654 ( 2.244 0.000 0.000) 2.244 7.774 ( -3.464 0.000 0.000) 3.464 7.952 ( 0.679 0.000 0.000) 0.679 7.973 ( -0.375 0.000 0.000) 0.375 8.307 ( 3.279 0.000 0.000) 3.279 8.399 ( -1.834 0.000 0.000) 1.834 8.408 ( 0.084 0.000 0.000) 0.084 8.413 ( -0.196 0.000 0.000) 0.196 8.530 ( 2.431 0.000 0.000) 2.431 8.591 ( -0.217 0.000 0.000) 0.217 9.024 ( 0.940 0.000 0.000) 0.940 9.091 ( -2.232 0.000 0.000) 2.232 ======================= Grid point 3 (4/84) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( -16.575 0.000 0.000) 16.575 1.201 ( 16.575 0.000 0.000) 16.575 1.458 ( -21.302 0.000 0.000) 21.302 1.458 ( 21.302 0.000 0.000) 21.302 1.943 ( -6.751 0.000 0.000) 6.751 1.943 ( 6.751 0.000 0.000) 6.751 1.947 ( -7.190 0.000 0.000) 7.190 1.947 ( 7.190 0.000 0.000) 7.190 2.249 ( -22.716 0.000 0.000) 22.716 2.249 ( 22.716 0.000 0.000) 22.716 2.443 ( -0.125 0.000 0.000) 0.125 2.443 ( 0.125 0.000 0.000) 0.125 2.557 ( -0.436 0.000 0.000) 0.436 2.557 ( 0.436 0.000 0.000) 0.436 2.746 ( -4.065 0.000 0.000) 4.065 2.746 ( 4.065 0.000 0.000) 4.065 2.866 ( -2.576 0.000 0.000) 2.576 2.866 ( 2.576 0.000 0.000) 2.576 2.929 ( -2.061 0.000 0.000) 2.061 2.929 ( 2.061 0.000 0.000) 2.061 3.045 ( -8.315 0.000 0.000) 8.315 3.045 ( 8.315 0.000 0.000) 8.315 3.133 ( -1.523 0.000 0.000) 1.523 3.133 ( 1.523 0.000 0.000) 1.523 3.255 ( -2.893 0.000 0.000) 2.893 3.255 ( 2.893 0.000 0.000) 2.893 3.346 ( -2.485 0.000 0.000) 2.485 3.346 ( 2.485 0.000 0.000) 2.485 3.778 ( -2.626 0.000 0.000) 2.626 3.778 ( 2.626 0.000 0.000) 2.626 3.960 ( -2.534 0.000 0.000) 2.534 3.960 ( 2.534 0.000 0.000) 2.534 4.225 ( -2.644 0.000 0.000) 2.644 4.225 ( 2.644 0.000 0.000) 2.644 4.265 ( -0.972 0.000 0.000) 0.972 4.265 ( 0.972 0.000 0.000) 0.972 5.431 ( -1.477 0.000 0.000) 1.477 5.431 ( 1.477 0.000 0.000) 1.477 5.688 ( -9.882 0.000 0.000) 9.882 5.688 ( 9.882 0.000 0.000) 9.882 6.384 ( -12.531 0.000 0.000) 12.531 6.384 ( 12.531 0.000 0.000) 12.531 6.401 ( -1.325 0.000 0.000) 1.325 6.401 ( 1.325 0.000 0.000) 1.325 6.770 ( -1.951 0.000 0.000) 1.951 6.770 ( 1.951 0.000 0.000) 1.951 7.017 ( -5.418 0.000 0.000) 5.418 7.017 ( 5.418 0.000 0.000) 5.418 7.708 ( -3.499 0.000 0.000) 3.499 7.708 ( 3.499 0.000 0.000) 3.499 7.964 ( -0.587 0.000 0.000) 0.587 7.964 ( 0.587 0.000 0.000) 0.587 8.360 ( -2.470 0.000 0.000) 2.470 8.360 ( 2.470 0.000 0.000) 2.470 8.410 ( -0.156 0.000 0.000) 0.156 8.410 ( 0.156 0.000 0.000) 0.156 8.572 ( -1.810 0.000 0.000) 1.810 8.572 ( 1.810 0.000 0.000) 1.810 9.051 ( -1.987 0.000 0.000) 1.987 9.051 ( 1.987 0.000 0.000) 1.987 ======================= Grid point 7 (5/84) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 0.000 25.372 0.000) 25.372 0.555 ( 0.000 28.063 0.000) 28.063 0.905 ( 0.000 45.366 0.000) 45.366 1.763 ( 0.000 5.334 0.000) 5.334 1.765 ( 0.000 2.584 0.000) 2.584 2.123 ( 0.000 0.964 0.000) 0.964 2.128 ( 0.000 1.154 0.000) 1.154 2.272 ( 0.000 5.524 0.000) 5.524 2.375 ( 0.000 5.714 0.000) 5.714 2.416 ( 0.000 2.042 0.000) 2.042 2.426 ( 0.000 0.968 0.000) 0.968 2.508 ( 0.000 -0.808 0.000) 0.808 2.516 ( 0.000 3.814 0.000) 3.814 2.708 ( 0.000 8.640 0.000) 8.640 2.741 ( 0.000 0.862 0.000) 0.862 2.746 ( 0.000 2.642 0.000) 2.642 2.781 ( 0.000 -0.332 0.000) 0.332 2.914 ( 0.000 4.434 0.000) 4.434 2.919 ( 0.000 4.176 0.000) 4.176 2.924 ( 0.000 0.468 0.000) 0.468 3.055 ( 0.000 5.605 0.000) 5.605 3.119 ( 0.000 -1.101 0.000) 1.101 3.153 ( 0.000 -0.528 0.000) 0.528 3.269 ( 0.000 3.057 0.000) 3.057 3.282 ( 0.000 0.467 0.000) 0.467 3.303 ( 0.000 0.039 0.000) 0.039 3.445 ( 0.000 2.459 0.000) 2.459 3.563 ( 0.000 -0.835 0.000) 0.835 3.704 ( 0.000 1.841 0.000) 1.841 3.730 ( 0.000 0.277 0.000) 0.277 3.772 ( 0.000 -0.322 0.000) 0.322 3.839 ( 0.000 0.287 0.000) 0.287 4.145 ( 0.000 0.947 0.000) 0.947 4.246 ( 0.000 0.023 0.000) 0.023 4.275 ( 0.000 -2.524 0.000) 2.524 4.302 ( 0.000 -2.392 0.000) 2.392 5.321 ( 0.000 3.784 0.000) 3.784 5.403 ( 0.000 3.199 0.000) 3.199 5.609 ( 0.000 14.033 0.000) 14.033 5.978 ( 0.000 -0.681 0.000) 0.681 6.187 ( 0.000 -0.372 0.000) 0.372 6.419 ( 0.000 4.799 0.000) 4.799 6.497 ( 0.000 3.041 0.000) 3.041 6.570 ( 0.000 4.822 0.000) 4.822 6.701 ( 0.000 7.618 0.000) 7.618 6.937 ( 0.000 5.108 0.000) 5.108 6.957 ( 0.000 0.232 0.000) 0.232 7.199 ( 0.000 -5.535 0.000) 5.535 7.631 ( 0.000 2.093 0.000) 2.093 7.815 ( 0.000 -2.054 0.000) 2.054 8.007 ( 0.000 6.098 0.000) 6.098 8.183 ( 0.000 -3.243 0.000) 3.243 8.359 ( 0.000 -2.291 0.000) 2.291 8.406 ( 0.000 4.343 0.000) 4.343 8.429 ( 0.000 0.007 0.000) 0.007 8.510 ( 0.000 7.976 0.000) 7.976 8.535 ( 0.000 7.278 0.000) 7.278 8.562 ( 0.000 -1.502 0.000) 1.502 8.999 ( 0.000 -1.492 0.000) 1.492 9.120 ( 0.000 -2.021 0.000) 2.021 ======================= Grid point 8 (6/84) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 12.240 15.944 0.000) 20.100 0.661 ( 15.479 18.338 0.000) 23.997 1.284 ( 28.542 35.461 0.000) 45.521 1.743 ( -2.664 2.886 0.000) 3.927 1.792 ( 2.998 5.042 0.000) 5.866 2.059 ( -5.098 1.177 0.000) 5.232 2.099 ( -2.567 1.333 0.000) 2.892 2.103 ( -13.485 2.688 0.000) 13.750 2.284 ( -6.920 5.836 0.000) 9.052 2.474 ( 0.725 0.254 0.000) 0.768 2.484 ( -2.211 -0.811 0.000) 2.355 2.507 ( 5.334 4.038 0.000) 6.690 2.538 ( 2.970 4.179 0.000) 5.127 2.723 ( 1.250 8.606 0.000) 8.696 2.769 ( 2.790 1.701 0.000) 3.267 2.783 ( 3.239 -0.968 0.000) 3.380 2.818 ( 4.956 1.259 0.000) 5.113 2.875 ( -3.802 2.003 0.000) 4.298 2.925 ( 1.144 4.804 0.000) 4.938 2.936 ( -0.934 4.852 0.000) 4.941 3.047 ( -0.914 5.321 0.000) 5.399 3.102 ( -1.592 -0.434 0.000) 1.650 3.141 ( -5.889 1.799 0.000) 6.158 3.161 ( 0.451 -0.415 0.000) 0.613 3.319 ( 0.922 -2.170 0.000) 2.358 3.393 ( 1.873 0.152 0.000) 1.880 3.405 ( -1.860 4.790 0.000) 5.138 3.492 ( -6.088 0.938 0.000) 6.160 3.709 ( -1.103 -0.201 0.000) 1.121 3.778 ( 0.780 -1.235 0.000) 1.460 3.810 ( 5.902 -3.106 0.000) 6.670 3.897 ( 4.482 -0.557 0.000) 4.517 4.143 ( 0.233 0.742 0.000) 0.778 4.248 ( 0.237 0.007 0.000) 0.237 4.268 ( -0.801 -2.207 0.000) 2.347 4.297 ( -0.680 -2.428 0.000) 2.522 5.394 ( 5.326 2.718 0.000) 5.980 5.443 ( 4.032 3.317 0.000) 5.221 5.609 ( 0.151 13.778 0.000) 13.779 6.018 ( 4.493 -1.281 0.000) 4.672 6.125 ( -7.352 1.740 0.000) 7.555 6.415 ( 0.482 4.652 0.000) 4.677 6.494 ( -0.452 3.791 0.000) 3.818 6.570 ( 0.529 0.376 0.000) 0.649 6.721 ( 2.173 7.148 0.000) 7.471 6.877 ( -6.984 2.749 0.000) 7.505 6.949 ( 0.443 2.676 0.000) 2.712 7.157 ( -4.307 -5.826 0.000) 7.245 7.637 ( 0.610 1.649 0.000) 1.759 7.798 ( -1.853 -1.991 0.000) 2.720 8.016 ( 0.869 6.482 0.000) 6.540 8.178 ( -2.793 1.961 0.000) 3.412 8.280 ( -3.302 8.584 0.000) 9.197 8.376 ( 1.750 -1.901 0.000) 2.583 8.420 ( -1.012 0.002 0.000) 1.012 8.505 ( -0.534 7.554 0.000) 7.573 8.570 ( 0.684 -1.276 0.000) 1.448 8.571 ( 1.115 6.486 0.000) 6.581 9.001 ( 0.253 -1.356 0.000) 1.379 9.108 ( -1.327 -1.908 0.000) 2.324 ======================= Grid point 9 (7/84) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 24.303 -1.399 0.000) 24.343 0.976 ( 17.558 11.472 0.000) 20.973 1.557 ( -8.301 10.312 0.000) 13.238 1.775 ( -15.113 -1.738 0.000) 15.213 1.856 ( 19.929 19.134 0.000) 27.627 1.905 ( 2.278 6.572 0.000) 6.956 2.034 ( 6.149 3.092 0.000) 6.882 2.048 ( -2.919 2.250 0.000) 3.686 2.150 ( -7.420 6.044 0.000) 9.570 2.443 ( -1.778 -0.414 0.000) 1.826 2.454 ( -1.700 0.037 0.000) 1.700 2.580 ( 2.754 4.034 0.000) 4.884 2.596 ( 2.253 4.079 0.000) 4.660 2.731 ( -13.064 7.422 0.000) 15.026 2.757 ( 2.470 7.773 0.000) 8.156 2.824 ( 2.326 3.470 0.000) 4.178 2.863 ( 4.885 -0.710 0.000) 4.936 2.890 ( -2.241 6.295 0.000) 6.682 2.908 ( 3.929 0.372 0.000) 3.947 2.957 ( 1.958 5.280 0.000) 5.632 3.016 ( -2.124 4.740 0.000) 5.194 3.084 ( 0.684 -0.195 0.000) 0.711 3.100 ( 0.083 -0.734 0.000) 0.739 3.164 ( -1.448 -2.123 0.000) 2.569 3.289 ( -3.031 -1.856 0.000) 3.554 3.291 ( -8.070 2.157 0.000) 8.354 3.396 ( 0.043 5.152 0.000) 5.152 3.436 ( -2.054 2.255 0.000) 3.051 3.717 ( 1.933 -0.989 0.000) 2.171 3.785 ( -0.368 -2.070 0.000) 2.102 3.886 ( 3.273 -1.868 0.000) 3.769 3.957 ( 1.352 -1.483 0.000) 2.007 4.168 ( 2.540 0.135 0.000) 2.544 4.249 ( -0.398 -0.002 0.000) 0.398 4.251 ( -0.721 -1.512 0.000) 1.675 4.275 ( -1.636 -2.101 0.000) 2.663 5.472 ( 3.228 5.867 0.000) 6.696 5.516 ( 2.341 5.206 0.000) 5.708 5.636 ( 4.081 11.463 0.000) 12.168 5.950 ( -10.553 5.508 0.000) 11.904 6.144 ( 9.081 -2.755 0.000) 9.490 6.434 ( 1.245 5.135 0.000) 5.284 6.479 ( -1.090 5.065 0.000) 5.181 6.531 ( -7.285 -5.647 0.000) 9.217 6.775 ( 3.324 6.395 0.000) 7.207 6.788 ( -0.128 2.484 0.000) 2.488 6.948 ( -0.564 1.929 0.000) 2.010 7.055 ( -6.297 -6.196 0.000) 8.834 7.655 ( 1.452 0.459 0.000) 1.523 7.751 ( -3.056 -1.627 0.000) 3.462 8.036 ( 1.314 7.319 0.000) 7.436 8.106 ( -3.164 9.040 0.000) 9.578 8.305 ( 2.970 0.920 0.000) 3.109 8.394 ( -1.756 0.037 0.000) 1.756 8.418 ( 2.547 -0.132 0.000) 2.550 8.490 ( -1.129 5.995 0.000) 6.100 8.581 ( 0.266 5.577 0.000) 5.583 8.581 ( 0.447 -0.123 0.000) 0.464 9.012 ( 0.988 -1.159 0.000) 1.523 9.075 ( -2.055 -1.600 0.000) 2.604 ======================= Grid point 10 (8/84) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( -6.461 4.370 0.000) 7.800 1.253 ( 6.461 4.370 0.000) 7.800 1.438 ( -13.567 0.729 0.000) 13.587 1.438 ( 13.567 0.729 0.000) 13.587 1.991 ( -1.100 3.333 0.000) 3.510 1.991 ( 1.100 3.333 0.000) 3.510 2.017 ( -5.354 6.368 0.000) 8.319 2.017 ( 5.354 6.368 0.000) 8.319 2.389 ( -18.903 12.512 0.000) 22.669 2.389 ( 18.903 12.512 0.000) 22.669 2.439 ( -3.173 1.523 0.000) 3.519 2.439 ( 3.173 1.523 0.000) 3.519 2.611 ( -0.504 4.073 0.000) 4.104 2.611 ( 0.504 4.073 0.000) 4.104 2.809 ( -2.835 6.034 0.000) 6.667 2.809 ( 2.835 6.034 0.000) 6.667 2.897 ( -1.148 3.194 0.000) 3.394 2.897 ( 1.148 3.194 0.000) 3.394 2.980 ( -1.636 5.036 0.000) 5.295 2.980 ( 1.636 5.036 0.000) 5.295 3.019 ( -7.888 -1.433 0.000) 8.017 3.019 ( 7.888 -1.433 0.000) 8.017 3.125 ( -2.126 -0.501 0.000) 2.185 3.125 ( 2.126 -0.501 0.000) 2.185 3.240 ( -1.401 -1.084 0.000) 1.771 3.240 ( 1.401 -1.084 0.000) 1.771 3.402 ( -1.020 4.656 0.000) 4.766 3.402 ( 1.020 4.656 0.000) 4.766 3.759 ( -2.205 -1.770 0.000) 2.828 3.759 ( 2.205 -1.770 0.000) 2.828 3.942 ( -2.547 -1.669 0.000) 3.045 3.942 ( 2.547 -1.669 0.000) 3.045 4.221 ( -2.679 -0.360 0.000) 2.703 4.221 ( 2.679 -0.360 0.000) 2.703 4.251 ( -0.690 -1.226 0.000) 1.407 4.251 ( 0.690 -1.226 0.000) 1.407 5.516 ( -1.566 7.514 0.000) 7.676 5.516 ( 1.566 7.514 0.000) 7.676 5.765 ( -9.113 7.697 0.000) 11.929 5.765 ( 9.113 7.697 0.000) 11.929 6.339 ( -11.610 -4.259 0.000) 12.366 6.339 ( 11.610 -4.259 0.000) 12.366 6.457 ( -1.259 5.643 0.000) 5.782 6.457 ( 1.259 5.643 0.000) 5.782 6.816 ( -0.043 4.231 0.000) 4.231 6.816 ( 0.043 4.231 0.000) 4.231 6.957 ( -3.095 -3.651 0.000) 4.786 6.957 ( 3.095 -3.651 0.000) 4.786 7.695 ( -2.840 -0.784 0.000) 2.946 7.695 ( 2.840 -0.784 0.000) 2.946 8.064 ( -1.739 8.253 0.000) 8.434 8.064 ( 1.739 8.253 0.000) 8.434 8.356 ( -2.415 0.184 0.000) 2.422 8.356 ( 2.415 0.184 0.000) 2.422 8.461 ( -2.031 2.983 0.000) 3.609 8.461 ( 2.031 2.983 0.000) 3.609 8.584 ( -0.087 2.640 0.000) 2.642 8.584 ( 0.087 2.640 0.000) 2.642 9.038 ( -1.859 -1.254 0.000) 2.243 9.038 ( 1.859 -1.254 0.000) 2.243 ======================= Grid point 14 (9/84) ======================= q-point: ( 0.00 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 0.000 24.307 0.000) 24.307 1.072 ( 0.000 25.103 0.000) 25.103 1.681 ( 0.000 28.094 0.000) 28.094 1.880 ( 0.000 5.945 0.000) 5.945 1.890 ( 0.000 15.764 0.000) 15.764 2.156 ( 0.000 2.383 0.000) 2.383 2.172 ( 0.000 3.939 0.000) 3.939 2.372 ( 0.000 3.526 0.000) 3.526 2.452 ( 0.000 1.816 0.000) 1.816 2.458 ( 0.000 1.932 0.000) 1.932 2.510 ( 0.000 1.722 0.000) 1.722 2.516 ( 0.000 8.677 0.000) 8.677 2.619 ( 0.000 6.281 0.000) 6.281 2.752 ( 0.000 -0.246 0.000) 0.246 2.775 ( 0.000 -0.168 0.000) 0.168 2.807 ( 0.000 3.510 0.000) 3.510 2.885 ( 0.000 7.821 0.000) 7.821 2.940 ( 0.000 0.952 0.000) 0.952 3.003 ( 0.000 3.679 0.000) 3.679 3.015 ( 0.000 5.192 0.000) 5.192 3.097 ( 0.000 -1.020 0.000) 1.020 3.148 ( 0.000 0.741 0.000) 0.741 3.188 ( 0.000 7.371 0.000) 7.371 3.305 ( 0.000 0.105 0.000) 0.105 3.316 ( 0.000 3.646 0.000) 3.646 3.361 ( 0.000 6.307 0.000) 6.307 3.490 ( 0.000 1.659 0.000) 1.659 3.545 ( 0.000 -1.044 0.000) 1.044 3.741 ( 0.000 0.833 0.000) 0.833 3.765 ( 0.000 -0.301 0.000) 0.301 3.768 ( 0.000 5.032 0.000) 5.032 3.861 ( 0.000 2.335 0.000) 2.335 4.178 ( 0.000 2.557 0.000) 2.557 4.209 ( 0.000 -4.068 0.000) 4.068 4.243 ( 0.000 -3.344 0.000) 3.344 4.252 ( 0.000 0.793 0.000) 0.793 5.430 ( 0.000 7.525 0.000) 7.525 5.501 ( 0.000 7.092 0.000) 7.092 5.934 ( 0.000 7.923 0.000) 7.923 5.998 ( 0.000 13.382 0.000) 13.382 6.177 ( 0.000 -0.575 0.000) 0.575 6.529 ( 0.000 5.666 0.000) 5.666 6.564 ( 0.000 3.126 0.000) 3.126 6.697 ( 0.000 7.923 0.000) 7.923 6.903 ( 0.000 12.633 0.000) 12.633 6.972 ( 0.000 2.614 0.000) 2.614 7.091 ( 0.000 9.985 0.000) 9.985 7.097 ( 0.000 -3.471 0.000) 3.471 7.692 ( 0.000 4.140 0.000) 4.140 7.775 ( 0.000 -2.142 0.000) 2.142 8.101 ( 0.000 -5.127 0.000) 5.127 8.138 ( 0.000 6.427 0.000) 6.427 8.327 ( 0.000 -0.933 0.000) 0.933 8.430 ( 0.000 0.122 0.000) 0.122 8.519 ( 0.000 7.120 0.000) 7.120 8.534 ( 0.000 -0.833 0.000) 0.833 8.702 ( 0.000 11.161 0.000) 11.161 8.704 ( 0.000 9.896 0.000) 9.896 8.963 ( 0.000 -1.964 0.000) 1.964 9.063 ( 0.000 -3.817 0.000) 3.817 ======================= Grid point 15 (10/84) ======================= q-point: ( 0.17 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( -4.030 23.505 0.000) 23.848 1.059 ( 8.605 21.694 0.000) 23.338 1.831 ( 1.819 6.768 0.000) 7.008 1.893 ( 0.406 4.502 0.000) 4.521 1.971 ( 16.626 31.676 0.000) 35.774 2.106 ( -5.059 4.614 0.000) 6.847 2.136 ( -2.829 2.436 0.000) 3.733 2.172 ( -12.590 4.306 0.000) 13.306 2.409 ( -4.833 6.574 0.000) 8.160 2.471 ( -1.374 -0.238 0.000) 1.395 2.513 ( -0.697 4.434 0.000) 4.489 2.582 ( 4.276 2.924 0.000) 5.180 2.630 ( 1.656 5.055 0.000) 5.319 2.781 ( 1.277 0.574 0.000) 1.400 2.816 ( 6.126 2.495 0.000) 6.615 2.859 ( 4.694 3.018 0.000) 5.580 2.908 ( 2.061 8.239 0.000) 8.493 2.917 ( -1.976 1.716 0.000) 2.617 3.017 ( 1.037 2.925 0.000) 3.103 3.027 ( 1.118 4.278 0.000) 4.422 3.104 ( 0.839 1.251 0.000) 1.507 3.136 ( -1.205 1.806 0.000) 2.171 3.189 ( -0.422 6.026 0.000) 6.041 3.228 ( -5.260 5.979 0.000) 7.963 3.308 ( -1.397 1.811 0.000) 2.287 3.406 ( 1.217 1.681 0.000) 2.075 3.486 ( 0.054 3.086 0.000) 3.086 3.514 ( -2.985 1.107 0.000) 3.183 3.709 ( -2.134 0.490 0.000) 2.189 3.756 ( -0.628 -0.743 0.000) 0.973 3.809 ( 3.198 2.390 0.000) 3.992 3.894 ( 2.568 0.595 0.000) 2.636 4.167 ( -0.394 1.604 0.000) 1.651 4.215 ( 0.220 -2.718 0.000) 2.727 4.237 ( -0.459 -2.989 0.000) 3.024 4.258 ( 0.313 0.683 0.000) 0.752 5.484 ( 5.349 6.590 0.000) 8.488 5.547 ( 4.711 7.438 0.000) 8.805 5.942 ( -0.274 16.170 0.000) 16.172 5.999 ( 1.415 2.377 0.000) 2.766 6.141 ( -3.875 0.292 0.000) 3.886 6.535 ( 0.831 6.224 0.000) 6.279 6.584 ( 1.821 4.990 0.000) 5.312 6.629 ( -6.805 5.161 0.000) 8.541 6.913 ( 1.200 12.166 0.000) 12.225 6.944 ( -3.507 5.104 0.000) 6.192 7.052 ( -4.541 -3.427 0.000) 5.689 7.073 ( -0.955 9.524 0.000) 9.572 7.687 ( -0.546 3.450 0.000) 3.493 7.761 ( -1.538 -1.897 0.000) 2.442 8.132 ( 3.002 -3.994 0.000) 4.996 8.154 ( 1.627 6.861 0.000) 7.052 8.344 ( 1.772 -1.193 0.000) 2.136 8.422 ( -0.741 0.325 0.000) 0.809 8.468 ( -3.959 9.377 0.000) 10.178 8.533 ( -0.233 -1.205 0.000) 1.227 8.695 ( -0.647 10.537 0.000) 10.557 8.722 ( 0.997 8.918 0.000) 8.973 8.970 ( 0.729 -1.462 0.000) 1.634 9.055 ( -0.850 -3.406 0.000) 3.511 ======================= Grid point 16 (11/84) ======================= q-point: ( 0.33 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 12.109 12.132 0.000) 17.141 1.258 ( 11.986 16.726 0.000) 20.577 1.744 ( -9.118 10.311 0.000) 13.764 1.753 ( -16.369 -0.026 0.000) 16.369 2.033 ( -0.840 2.913 0.000) 3.032 2.051 ( 1.695 6.946 0.000) 7.150 2.105 ( -1.440 4.226 0.000) 4.465 2.267 ( -2.373 6.987 0.000) 7.379 2.401 ( 17.265 25.949 0.000) 31.168 2.446 ( -0.909 0.943 0.000) 1.310 2.480 ( -2.284 2.888 0.000) 3.682 2.637 ( 2.141 1.344 0.000) 2.528 2.667 ( 1.439 3.166 0.000) 3.478 2.827 ( 3.666 -0.055 0.000) 3.667 2.853 ( -3.726 3.865 0.000) 5.369 2.943 ( 3.458 3.825 0.000) 5.156 2.949 ( 5.642 7.603 0.000) 9.467 2.963 ( 4.443 8.135 0.000) 9.269 3.017 ( -2.128 3.640 0.000) 4.216 3.064 ( 3.215 2.872 0.000) 4.311 3.102 ( -2.984 2.082 0.000) 3.639 3.117 ( 0.125 5.639 0.000) 5.641 3.123 ( -3.720 7.188 0.000) 8.093 3.184 ( -1.353 5.074 0.000) 5.252 3.261 ( -3.263 -0.216 0.000) 3.270 3.332 ( -8.233 2.675 0.000) 8.657 3.487 ( 0.037 2.517 0.000) 2.517 3.493 ( 0.317 4.203 0.000) 4.215 3.696 ( 0.770 -0.828 0.000) 1.131 3.742 ( -0.909 -1.970 0.000) 2.170 3.863 ( 2.507 -0.262 0.000) 2.521 3.924 ( 0.213 -1.704 0.000) 1.717 4.179 ( 1.598 1.105 0.000) 1.943 4.218 ( 0.379 -1.610 0.000) 1.654 4.226 ( -0.777 -2.560 0.000) 2.675 4.257 ( -0.526 0.943 0.000) 1.080 5.597 ( 6.162 7.026 0.000) 9.345 5.649 ( 5.222 8.725 0.000) 10.168 5.914 ( -1.505 14.880 0.000) 14.956 6.044 ( -6.244 3.434 0.000) 7.127 6.081 ( 7.219 -3.203 0.000) 7.897 6.461 ( -10.828 -1.449 0.000) 10.924 6.568 ( 2.301 8.515 0.000) 8.820 6.614 ( 1.020 8.645 0.000) 8.705 6.874 ( -2.830 6.969 0.000) 7.522 6.939 ( -2.198 5.096 0.000) 5.550 6.962 ( -0.758 3.294 0.000) 3.380 7.056 ( -1.466 8.779 0.000) 8.901 7.677 ( -0.232 1.825 0.000) 1.840 7.724 ( -2.234 -1.149 0.000) 2.513 8.187 ( 2.348 -0.266 0.000) 2.363 8.187 ( 1.704 7.182 0.000) 7.381 8.389 ( 2.581 0.581 0.000) 2.645 8.406 ( -0.936 1.384 0.000) 1.671 8.414 ( -1.126 6.628 0.000) 6.723 8.515 ( -1.979 -1.722 0.000) 2.623 8.689 ( 0.303 9.177 0.000) 9.182 8.725 ( -0.643 8.409 0.000) 8.434 8.988 ( 1.140 -0.853 0.000) 1.424 9.035 ( -1.278 -2.305 0.000) 2.636 ======================= Grid point 17 (12/84) ======================= q-point: (-0.50 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( -13.941 5.067 0.000) 14.833 1.337 ( 13.941 5.067 0.000) 14.833 1.559 ( -7.009 10.936 0.000) 12.989 1.559 ( 7.009 10.936 0.000) 12.989 2.048 ( -1.671 2.684 0.000) 3.162 2.048 ( 1.671 2.684 0.000) 3.162 2.160 ( -6.053 7.692 0.000) 9.788 2.160 ( 6.053 7.692 0.000) 9.788 2.447 ( -1.060 2.052 0.000) 2.310 2.447 ( 1.060 2.052 0.000) 2.310 2.665 ( -0.215 1.658 0.000) 1.671 2.665 ( 0.215 1.658 0.000) 1.671 2.721 ( -11.811 14.978 0.000) 19.074 2.721 ( 11.811 14.978 0.000) 19.074 2.918 ( -6.509 3.994 0.000) 7.637 2.918 ( 6.509 3.994 0.000) 7.637 2.991 ( -1.495 7.153 0.000) 7.308 2.991 ( 1.495 7.153 0.000) 7.308 3.054 ( -4.748 5.251 0.000) 7.080 3.054 ( 4.748 5.251 0.000) 7.080 3.096 ( -2.155 4.730 0.000) 5.197 3.096 ( 2.155 4.730 0.000) 5.197 3.138 ( -4.176 4.374 0.000) 6.048 3.138 ( 4.176 4.374 0.000) 6.048 3.224 ( -0.928 -0.478 0.000) 1.044 3.224 ( 0.928 -0.478 0.000) 1.044 3.492 ( -0.351 4.070 0.000) 4.085 3.492 ( 0.351 4.070 0.000) 4.085 3.721 ( -1.472 -1.899 0.000) 2.403 3.721 ( 1.473 -1.899 0.000) 2.403 3.904 ( -1.976 -1.987 0.000) 2.802 3.904 ( 1.976 -1.987 0.000) 2.802 4.208 ( -1.219 -0.987 0.000) 1.569 4.208 ( 1.219 -0.987 0.000) 1.569 4.237 ( -1.525 0.235 0.000) 1.543 4.237 ( 1.525 0.235 0.000) 1.543 5.683 ( -2.227 9.542 0.000) 9.799 5.683 ( 2.227 9.542 0.000) 9.799 5.936 ( -4.492 7.825 0.000) 9.023 5.936 ( 4.492 7.825 0.000) 9.023 6.252 ( -11.025 -3.558 0.000) 11.585 6.252 ( 11.025 -3.558 0.000) 11.585 6.610 ( -1.595 9.831 0.000) 9.960 6.610 ( 1.595 9.831 0.000) 9.960 6.866 ( -2.262 2.258 0.000) 3.196 6.866 ( 2.262 2.258 0.000) 3.196 7.012 ( -3.121 9.097 0.000) 9.617 7.012 ( 3.121 9.097 0.000) 9.617 7.688 ( -1.450 0.123 0.000) 1.455 7.688 ( 1.450 0.123 0.000) 1.455 8.207 ( -0.148 4.903 0.000) 4.906 8.207 ( 0.148 4.903 0.000) 4.906 8.394 ( -0.173 4.660 0.000) 4.663 8.394 ( 0.173 4.660 0.000) 4.663 8.462 ( -3.598 -1.986 0.000) 4.109 8.462 ( 3.598 -1.986 0.000) 4.109 8.705 ( -1.224 8.273 0.000) 8.363 8.705 ( 1.224 8.273 0.000) 8.363 9.011 ( -1.317 -1.171 0.000) 1.762 9.011 ( 1.317 -1.171 0.000) 1.762 ======================= Grid point 21 (13/84) ======================= q-point: ( 0.00 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 0.000 21.979 0.000) 21.979 1.516 ( 0.000 20.727 0.000) 20.727 1.939 ( 0.000 9.566 0.000) 9.566 1.975 ( 0.000 3.858 0.000) 3.858 2.198 ( 0.000 5.880 0.000) 5.880 2.208 ( 0.000 2.699 0.000) 2.699 2.400 ( 0.000 0.198 0.000) 0.198 2.410 ( 0.000 16.104 0.000) 16.104 2.488 ( 0.000 1.345 0.000) 1.345 2.493 ( 0.000 2.264 0.000) 2.264 2.573 ( 0.000 4.093 0.000) 4.093 2.716 ( 0.000 -3.391 0.000) 3.391 2.742 ( 0.000 13.621 0.000) 13.621 2.747 ( 0.000 6.810 0.000) 6.810 2.785 ( 0.000 3.590 0.000) 3.590 2.865 ( 0.000 2.262 0.000) 2.262 2.945 ( 0.000 -0.558 0.000) 0.558 2.978 ( 0.000 1.908 0.000) 1.908 3.039 ( 0.000 -0.134 0.000) 0.134 3.086 ( 0.000 2.206 0.000) 2.206 3.100 ( 0.000 2.951 0.000) 2.951 3.197 ( 0.000 3.688 0.000) 3.688 3.308 ( 0.000 0.534 0.000) 0.534 3.317 ( 0.000 5.665 0.000) 5.665 3.416 ( 0.000 5.151 0.000) 5.151 3.492 ( 0.000 6.386 0.000) 6.386 3.498 ( 0.000 -0.768 0.000) 0.768 3.519 ( 0.000 -1.710 0.000) 1.710 3.758 ( 0.000 -0.623 0.000) 0.623 3.764 ( 0.000 1.556 0.000) 1.556 3.898 ( 0.000 8.034 0.000) 8.034 3.933 ( 0.000 4.375 0.000) 4.375 4.136 ( 0.000 -2.500 0.000) 2.500 4.196 ( 0.000 -0.733 0.000) 0.733 4.246 ( 0.000 4.372 0.000) 4.372 4.281 ( 0.000 2.111 0.000) 2.111 5.607 ( 0.000 10.619 0.000) 10.619 5.677 ( 0.000 10.963 0.000) 10.963 5.949 ( 0.000 0.197 0.000) 0.197 6.166 ( 0.000 -0.514 0.000) 0.514 6.419 ( 0.000 22.565 0.000) 22.565 6.585 ( 0.000 -1.248 0.000) 1.248 6.609 ( 0.000 2.499 0.000) 2.499 6.859 ( 0.000 8.395 0.000) 8.395 7.077 ( 0.000 8.137 0.000) 8.137 7.102 ( 0.000 6.004 0.000) 6.004 7.174 ( 0.000 13.151 0.000) 13.151 7.309 ( 0.000 12.092 0.000) 12.092 7.728 ( 0.000 -2.965 0.000) 2.965 7.782 ( 0.000 4.434 0.000) 4.434 7.995 ( 0.000 -5.098 0.000) 5.098 8.212 ( 0.000 0.630 0.000) 0.630 8.326 ( 0.000 0.884 0.000) 0.884 8.438 ( 0.000 0.826 0.000) 0.826 8.556 ( 0.000 3.066 0.000) 3.066 8.670 ( 0.000 7.972 0.000) 7.972 8.903 ( 0.000 10.245 0.000) 10.245 8.918 ( 0.000 10.701 0.000) 10.701 8.939 ( 0.000 0.055 0.000) 0.055 8.979 ( 0.000 -4.556 0.000) 4.556 ======================= Grid point 22 (14/84) ======================= q-point: ( 0.17 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( -7.888 20.510 0.000) 21.975 1.473 ( 5.053 20.643 0.000) 21.252 1.956 ( -3.773 2.303 0.000) 4.420 1.987 ( 2.236 9.324 0.000) 9.589 2.173 ( -3.986 4.857 0.000) 6.284 2.185 ( -3.026 2.367 0.000) 3.842 2.264 ( -7.488 4.956 0.000) 8.980 2.393 ( -0.178 6.963 0.000) 6.965 2.479 ( -0.382 1.057 0.000) 1.123 2.558 ( 3.945 6.771 0.000) 7.836 2.608 ( 1.577 -0.253 0.000) 1.597 2.716 ( 0.076 15.474 0.000) 15.474 2.733 ( -0.139 5.738 0.000) 5.740 2.795 ( 0.627 1.985 0.000) 2.082 2.834 ( 9.220 -0.509 0.000) 9.234 2.928 ( 5.266 4.893 0.000) 7.188 2.930 ( -1.064 -0.298 0.000) 1.105 3.009 ( 3.018 2.188 0.000) 3.728 3.047 ( 0.826 -0.104 0.000) 0.832 3.076 ( 0.553 2.776 0.000) 2.831 3.150 ( 3.641 3.462 0.000) 5.024 3.194 ( -0.617 4.385 0.000) 4.428 3.294 ( -1.164 2.972 0.000) 3.192 3.323 ( -0.193 4.300 0.000) 4.305 3.389 ( -2.728 4.782 0.000) 5.505 3.464 ( -1.403 2.452 0.000) 2.824 3.514 ( 1.426 -0.187 0.000) 1.438 3.537 ( 0.398 2.326 0.000) 2.359 3.739 ( -2.329 2.604 0.000) 3.494 3.745 ( -1.297 -0.486 0.000) 1.385 3.898 ( -0.162 6.448 0.000) 6.450 3.926 ( -0.803 2.414 0.000) 2.544 4.151 ( 1.744 -1.336 0.000) 2.198 4.194 ( -0.081 -0.586 0.000) 0.591 4.237 ( -0.865 3.872 0.000) 3.968 4.287 ( 0.436 2.124 0.000) 2.169 5.643 ( 3.791 9.531 0.000) 10.257 5.727 ( 5.239 10.855 0.000) 12.053 5.968 ( 2.082 -0.225 0.000) 2.094 6.146 ( -2.115 0.324 0.000) 2.140 6.303 ( -8.992 13.152 0.000) 15.932 6.593 ( -3.079 0.717 0.000) 3.162 6.687 ( 7.504 7.508 0.000) 10.615 6.784 ( -5.337 9.667 0.000) 11.043 7.071 ( -3.418 6.040 0.000) 6.940 7.089 ( 0.035 9.435 0.000) 9.435 7.170 ( -0.023 13.292 0.000) 13.292 7.287 ( -1.705 12.038 0.000) 12.158 7.721 ( -0.693 -2.318 0.000) 2.420 7.762 ( -2.009 3.684 0.000) 4.196 8.049 ( 5.332 -3.914 0.000) 6.614 8.237 ( 2.363 0.980 0.000) 2.558 8.335 ( 1.027 0.428 0.000) 1.112 8.430 ( -0.673 0.525 0.000) 0.853 8.548 ( -0.915 2.839 0.000) 2.982 8.643 ( -2.705 8.268 0.000) 8.699 8.877 ( -2.372 6.638 0.000) 7.049 8.891 ( -1.143 6.733 0.000) 6.829 8.978 ( 2.257 4.112 0.000) 4.690 8.995 ( 1.421 -0.892 0.000) 1.677 ======================= Grid point 23 (15/84) ======================= q-point: ( 0.33 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 1.932 16.280 0.000) 16.394 1.589 ( 5.824 16.669 0.000) 17.657 1.785 ( -11.840 3.593 0.000) 12.374 1.961 ( -6.064 11.862 0.000) 13.322 2.096 ( -1.882 3.751 0.000) 4.196 2.129 ( -1.898 2.487 0.000) 3.128 2.231 ( 2.010 7.252 0.000) 7.525 2.369 ( -2.940 4.046 0.000) 5.002 2.479 ( 0.551 2.259 0.000) 2.325 2.552 ( -2.853 4.071 0.000) 4.971 2.637 ( 1.832 -1.053 0.000) 2.113 2.708 ( -1.277 3.194 0.000) 3.440 2.808 ( 1.512 3.249 0.000) 3.583 2.861 ( 9.978 8.304 0.000) 12.982 2.882 ( -1.880 0.069 0.000) 1.882 2.997 ( 4.057 -1.779 0.000) 4.430 3.034 ( 6.152 7.956 0.000) 10.057 3.078 ( 3.830 2.326 0.000) 4.481 3.079 ( 4.952 2.880 0.000) 5.728 3.112 ( 3.158 3.809 0.000) 4.948 3.169 ( -2.028 4.971 0.000) 5.369 3.217 ( 3.367 5.329 0.000) 6.304 3.265 ( -2.076 3.485 0.000) 4.056 3.293 ( -2.963 5.461 0.000) 6.213 3.323 ( -4.261 5.363 0.000) 6.850 3.429 ( -4.591 6.308 0.000) 7.802 3.529 ( 0.036 2.530 0.000) 2.531 3.540 ( 1.183 0.379 0.000) 1.242 3.705 ( -0.805 2.460 0.000) 2.588 3.718 ( -1.311 -0.259 0.000) 1.336 3.889 ( -0.686 3.319 0.000) 3.389 3.903 ( -1.511 -0.065 0.000) 1.512 4.196 ( 0.305 0.041 0.000) 0.308 4.198 ( 3.062 0.238 0.000) 3.071 4.219 ( -0.862 2.736 0.000) 2.869 4.286 ( -0.775 1.899 0.000) 2.051 5.742 ( 6.794 7.690 0.000) 10.261 5.850 ( 6.992 11.585 0.000) 13.531 6.015 ( 1.740 -1.995 0.000) 2.647 6.093 ( -3.496 2.347 0.000) 4.211 6.152 ( -5.074 7.398 0.000) 8.971 6.444 ( -11.874 -0.413 0.000) 11.882 6.759 ( 2.153 10.774 0.000) 10.987 6.809 ( 4.874 11.587 0.000) 12.571 6.994 ( -3.920 7.198 0.000) 8.197 7.057 ( -3.298 11.210 0.000) 11.685 7.184 ( 1.642 12.493 0.000) 12.600 7.259 ( -1.520 11.636 0.000) 11.735 7.705 ( -0.847 -0.849 0.000) 1.200 7.721 ( -2.066 2.411 0.000) 3.175 8.159 ( 5.922 -1.827 0.000) 6.197 8.274 ( 0.751 1.435 0.000) 1.619 8.366 ( 2.364 -0.756 0.000) 2.482 8.424 ( 0.206 -0.563 0.000) 0.600 8.522 ( -1.659 3.276 0.000) 3.673 8.583 ( -3.613 7.747 0.000) 8.548 8.846 ( -0.890 6.132 0.000) 6.196 8.866 ( -1.432 4.834 0.000) 5.042 9.011 ( 1.327 4.257 0.000) 4.459 9.018 ( 0.923 2.294 0.000) 2.473 ======================= Grid point 24 (16/84) ======================= q-point: (-0.50 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( -11.833 9.194 0.000) 14.986 1.476 ( 11.833 9.194 0.000) 14.986 1.806 ( -9.089 13.707 0.000) 16.446 1.806 ( 9.089 13.707 0.000) 16.446 2.100 ( -1.278 2.782 0.000) 3.061 2.100 ( 1.278 2.782 0.000) 3.061 2.297 ( -4.378 6.360 0.000) 7.722 2.297 ( 4.378 6.360 0.000) 7.722 2.503 ( -2.111 3.292 0.000) 3.911 2.503 ( 2.111 3.292 0.000) 3.911 2.675 ( -2.138 -0.051 0.000) 2.139 2.675 ( 2.138 -0.051 0.000) 2.139 2.843 ( -2.197 0.947 0.000) 2.393 2.843 ( 2.197 0.947 0.000) 2.393 2.989 ( -3.677 0.174 0.000) 3.681 2.989 ( 3.677 0.174 0.000) 3.681 3.116 ( -2.757 4.085 0.000) 4.928 3.116 ( 2.757 4.085 0.000) 4.928 3.162 ( -0.013 3.079 0.000) 3.079 3.162 ( 0.013 3.079 0.000) 3.079 3.214 ( -6.937 4.203 0.000) 8.111 3.214 ( 6.937 4.203 0.000) 8.111 3.236 ( -1.277 6.683 0.000) 6.803 3.236 ( 1.277 6.683 0.000) 6.803 3.303 ( -5.727 11.716 0.000) 13.041 3.303 ( 5.727 11.716 0.000) 13.041 3.545 ( -0.772 1.072 0.000) 1.321 3.545 ( 0.772 1.072 0.000) 1.321 3.703 ( -0.341 0.728 0.000) 0.804 3.703 ( 0.341 0.728 0.000) 0.804 3.883 ( -0.369 0.448 0.000) 0.580 3.883 ( 0.369 0.448 0.000) 0.580 4.205 ( -0.611 1.161 0.000) 1.312 4.205 ( 0.611 1.161 0.000) 1.312 4.254 ( -2.611 1.345 0.000) 2.937 4.254 ( 2.611 1.345 0.000) 2.937 5.873 ( -6.168 8.946 0.000) 10.866 5.873 ( 6.168 8.946 0.000) 10.866 6.024 ( -3.419 2.843 0.000) 4.447 6.024 ( 3.419 2.843 0.000) 4.447 6.226 ( -10.408 0.398 0.000) 10.415 6.226 ( 10.408 0.398 0.000) 10.415 6.819 ( -3.257 11.351 0.000) 11.809 6.819 ( 3.257 11.351 0.000) 11.809 6.989 ( -3.275 10.224 0.000) 10.736 6.989 ( 3.275 10.224 0.000) 10.736 7.224 ( -2.329 11.832 0.000) 12.059 7.224 ( 2.329 11.832 0.000) 12.059 7.698 ( -0.291 0.838 0.000) 0.887 7.698 ( 0.291 0.838 0.000) 0.887 8.248 ( -3.394 0.318 0.000) 3.409 8.248 ( 3.394 0.318 0.000) 3.409 8.413 ( -2.172 -2.091 0.000) 3.015 8.413 ( 2.172 -2.091 0.000) 3.015 8.522 ( -2.348 6.300 0.000) 6.724 8.522 ( 2.348 6.300 0.000) 6.724 8.845 ( -0.695 5.370 0.000) 5.415 8.845 ( 0.695 5.370 0.000) 5.415 9.025 ( -0.199 3.695 0.000) 3.701 9.025 ( 0.199 3.695 0.000) 3.701 ======================= Grid point 28 (17/84) ======================= q-point: ( 0.00 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 0.000 17.833 0.000) 17.833 1.870 ( 0.000 16.003 0.000) 16.003 2.031 ( 0.000 2.061 0.000) 2.061 2.137 ( 0.000 10.872 0.000) 10.872 2.254 ( 0.000 2.102 0.000) 2.102 2.296 ( 0.000 4.905 0.000) 4.905 2.404 ( 0.000 0.635 0.000) 0.635 2.515 ( 0.000 1.393 0.000) 1.393 2.534 ( 0.000 1.747 0.000) 1.747 2.570 ( 0.000 3.282 0.000) 3.282 2.638 ( 0.000 -4.141 0.000) 4.141 2.655 ( 0.000 4.381 0.000) 4.381 2.796 ( 0.000 1.549 0.000) 1.549 2.858 ( 0.000 2.674 0.000) 2.674 2.905 ( 0.000 3.398 0.000) 3.398 2.920 ( 0.000 -2.052 0.000) 2.052 2.947 ( 0.000 2.060 0.000) 2.060 2.981 ( 0.000 -1.074 0.000) 1.074 3.003 ( 0.000 -3.243 0.000) 3.243 3.118 ( 0.000 1.653 0.000) 1.653 3.232 ( 0.000 -0.953 0.000) 0.953 3.309 ( 0.000 12.075 0.000) 12.075 3.349 ( 0.000 3.739 0.000) 3.739 3.402 ( 0.000 3.154 0.000) 3.154 3.457 ( 0.000 -1.245 0.000) 1.245 3.483 ( 0.000 -1.705 0.000) 1.705 3.496 ( 0.000 3.677 0.000) 3.677 3.587 ( 0.000 3.233 0.000) 3.233 3.747 ( 0.000 0.652 0.000) 0.652 3.797 ( 0.000 1.795 0.000) 1.795 3.957 ( 0.000 -2.085 0.000) 2.085 4.057 ( 0.000 7.843 0.000) 7.843 4.177 ( 0.000 6.559 0.000) 6.559 4.231 ( 0.000 4.081 0.000) 4.081 4.329 ( 0.000 2.662 0.000) 2.662 4.339 ( 0.000 4.935 0.000) 4.935 5.826 ( 0.000 11.429 0.000) 11.429 5.907 ( 0.000 12.026 0.000) 12.026 5.964 ( 0.000 1.472 0.000) 1.472 6.159 ( 0.000 -0.228 0.000) 0.228 6.547 ( 0.000 -1.386 0.000) 1.386 6.645 ( 0.000 2.018 0.000) 2.018 6.812 ( 0.000 17.166 0.000) 17.166 7.004 ( 0.000 6.128 0.000) 6.128 7.260 ( 0.000 9.951 0.000) 9.951 7.275 ( 0.000 11.300 0.000) 11.300 7.414 ( 0.000 10.721 0.000) 10.721 7.542 ( 0.000 11.882 0.000) 11.882 7.657 ( 0.000 -4.281 0.000) 4.281 7.779 ( 0.000 -5.441 0.000) 5.441 7.985 ( 0.000 4.752 0.000) 4.752 8.179 ( 0.000 -3.363 0.000) 3.363 8.360 ( 0.000 2.530 0.000) 2.530 8.464 ( 0.000 1.931 0.000) 1.931 8.608 ( 0.000 1.296 0.000) 1.296 8.756 ( 0.000 -2.080 0.000) 2.080 8.949 ( 0.000 4.215 0.000) 4.215 8.989 ( 0.000 5.193 0.000) 5.193 9.084 ( 0.000 8.152 0.000) 8.152 9.103 ( 0.000 8.174 0.000) 8.174 ======================= Grid point 29 (18/84) ======================= q-point: ( 0.17 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( -8.317 16.503 0.000) 18.480 1.841 ( 2.827 16.908 0.000) 17.143 1.995 ( -4.586 2.064 0.000) 5.029 2.175 ( 1.457 9.509 0.000) 9.620 2.225 ( -3.147 1.960 0.000) 3.708 2.278 ( -2.475 6.118 0.000) 6.600 2.358 ( -2.377 4.715 0.000) 5.280 2.462 ( -3.125 2.197 0.000) 3.820 2.508 ( 0.001 1.798 0.000) 1.798 2.579 ( -0.040 -2.454 0.000) 2.455 2.641 ( 2.204 2.289 0.000) 3.178 2.778 ( -0.499 -0.395 0.000) 0.636 2.825 ( 9.548 0.184 0.000) 9.550 2.840 ( -2.107 4.915 0.000) 5.347 2.886 ( -0.067 1.990 0.000) 1.991 2.909 ( -0.947 -1.736 0.000) 1.978 3.007 ( 0.825 -3.755 0.000) 3.845 3.011 ( 4.629 0.830 0.000) 4.702 3.016 ( 3.981 -0.172 0.000) 3.985 3.138 ( 2.049 2.145 0.000) 2.966 3.256 ( 1.760 0.324 0.000) 1.789 3.334 ( -1.505 3.058 0.000) 3.409 3.343 ( 3.504 10.501 0.000) 11.070 3.395 ( -0.737 2.624 0.000) 2.726 3.430 ( -2.437 -0.686 0.000) 2.532 3.461 ( -1.533 -1.313 0.000) 2.019 3.511 ( 1.179 2.896 0.000) 3.127 3.600 ( 0.728 2.502 0.000) 2.606 3.747 ( 0.046 1.982 0.000) 1.983 3.795 ( -0.087 2.903 0.000) 2.904 3.954 ( -0.463 -0.027 0.000) 0.463 4.037 ( -2.170 7.257 0.000) 7.574 4.187 ( 1.172 5.190 0.000) 5.321 4.230 ( 0.027 3.992 0.000) 3.992 4.324 ( -1.500 4.778 0.000) 5.008 4.333 ( 0.141 2.394 0.000) 2.398 5.836 ( 1.221 9.863 0.000) 9.938 5.924 ( 2.070 6.447 0.000) 6.771 6.000 ( 3.303 5.450 0.000) 6.373 6.155 ( -0.494 0.502 0.000) 0.704 6.427 ( -9.720 2.981 0.000) 10.167 6.610 ( -4.563 1.857 0.000) 4.927 6.914 ( 7.900 13.333 0.000) 15.498 6.958 ( -2.802 7.612 0.000) 8.111 7.248 ( -2.827 11.185 0.000) 11.537 7.282 ( 1.176 9.852 0.000) 9.922 7.404 ( -0.517 10.406 0.000) 10.418 7.520 ( -1.836 11.776 0.000) 11.919 7.670 ( 1.156 -2.752 0.000) 2.985 7.782 ( -0.492 -2.519 0.000) 2.567 8.027 ( 4.588 2.456 0.000) 5.204 8.206 ( 2.701 -3.391 0.000) 4.335 8.361 ( 0.181 2.176 0.000) 2.184 8.452 ( -1.264 1.797 0.000) 2.197 8.595 ( -1.312 1.009 0.000) 1.656 8.724 ( -3.210 -1.893 0.000) 3.727 8.948 ( -0.075 4.952 0.000) 4.953 8.976 ( -1.093 5.918 0.000) 6.018 9.099 ( 1.344 7.356 0.000) 7.478 9.114 ( 0.991 7.468 0.000) 7.534 ======================= Grid point 30 (19/84) ======================= q-point: ( 0.33 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( -2.843 15.500 0.000) 15.758 1.827 ( -8.633 7.049 0.000) 11.145 1.944 ( 4.497 12.938 0.000) 13.697 2.172 ( -1.315 4.971 0.000) 5.142 2.175 ( -1.691 2.680 0.000) 3.169 2.192 ( -6.171 10.567 0.000) 12.237 2.362 ( 2.160 6.318 0.000) 6.677 2.434 ( -0.843 2.850 0.000) 2.973 2.519 ( 1.120 1.434 0.000) 1.819 2.607 ( 2.781 -1.733 0.000) 3.277 2.616 ( -3.461 2.295 0.000) 4.153 2.752 ( -3.797 0.344 0.000) 3.813 2.827 ( 1.174 2.095 0.000) 2.402 2.880 ( -1.441 -0.202 0.000) 1.455 2.918 ( 2.906 -0.084 0.000) 2.907 2.953 ( 2.672 -2.279 0.000) 3.512 3.056 ( 4.794 -3.774 0.000) 6.101 3.086 ( 3.697 -0.956 0.000) 3.818 3.118 ( 5.988 0.800 0.000) 6.041 3.184 ( 2.839 2.546 0.000) 3.813 3.263 ( -1.170 3.423 0.000) 3.618 3.295 ( -2.865 1.064 0.000) 3.056 3.366 ( -2.418 2.224 0.000) 3.285 3.375 ( -3.066 0.542 0.000) 3.113 3.430 ( 5.315 7.126 0.000) 8.890 3.464 ( 2.011 -1.409 0.000) 2.456 3.527 ( 0.191 0.828 0.000) 0.850 3.592 ( -1.893 1.842 0.000) 2.641 3.756 ( 1.161 5.772 0.000) 5.887 3.798 ( 0.202 5.951 0.000) 5.954 3.937 ( -1.158 3.635 0.000) 3.815 3.985 ( -3.146 6.045 0.000) 6.814 4.224 ( 2.837 2.623 0.000) 3.863 4.237 ( 0.750 3.836 0.000) 3.909 4.290 ( -1.951 4.291 0.000) 4.713 4.323 ( -1.374 1.746 0.000) 2.222 5.877 ( 3.442 5.984 0.000) 6.904 5.976 ( 2.556 -0.153 0.000) 2.561 6.065 ( 3.260 6.150 0.000) 6.961 6.139 ( -1.206 1.811 0.000) 2.176 6.268 ( -5.623 8.270 0.000) 10.001 6.469 ( -9.940 4.000 0.000) 10.714 6.956 ( 2.503 8.743 0.000) 9.094 7.039 ( 4.332 10.682 0.000) 11.527 7.189 ( -2.368 11.778 0.000) 12.014 7.276 ( -2.011 10.792 0.000) 10.977 7.411 ( 1.372 10.633 0.000) 10.721 7.487 ( -1.805 11.735 0.000) 11.873 7.691 ( 1.136 -0.477 0.000) 1.232 7.753 ( -2.258 0.439 0.000) 2.300 8.136 ( 6.476 -0.173 0.000) 6.479 8.255 ( 1.635 -2.921 0.000) 3.347 8.371 ( 1.002 1.290 0.000) 1.633 8.424 ( -1.608 1.150 0.000) 1.977 8.568 ( -1.076 0.433 0.000) 1.160 8.651 ( -4.379 -1.468 0.000) 4.619 8.947 ( -0.004 5.978 0.000) 5.978 8.958 ( -0.765 6.644 0.000) 6.688 9.123 ( 1.093 6.447 0.000) 6.539 9.131 ( 0.652 6.607 0.000) 6.639 ======================= Grid point 31 (20/84) ======================= q-point: (-0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( -5.736 11.182 0.000) 12.567 1.677 ( 5.736 11.182 0.000) 12.567 2.060 ( -7.181 11.502 0.000) 13.560 2.060 ( 7.181 11.502 0.000) 13.560 2.161 ( -0.129 4.226 0.000) 4.228 2.161 ( 0.129 4.226 0.000) 4.228 2.408 ( -2.174 5.117 0.000) 5.559 2.408 ( 2.174 5.117 0.000) 5.559 2.554 ( -2.791 1.613 0.000) 3.224 2.554 ( 2.791 1.613 0.000) 3.224 2.673 ( -4.243 -0.079 0.000) 4.244 2.673 ( 4.243 -0.079 0.000) 4.244 2.852 ( -1.496 0.485 0.000) 1.573 2.852 ( 1.496 0.485 0.000) 1.573 2.960 ( -1.261 -2.267 0.000) 2.594 2.960 ( 1.261 -2.267 0.000) 2.594 3.121 ( -0.744 -2.764 0.000) 2.862 3.121 ( 0.744 -2.764 0.000) 2.862 3.221 ( -4.638 1.523 0.000) 4.882 3.221 ( 4.638 1.523 0.000) 4.882 3.234 ( -2.477 1.925 0.000) 3.137 3.234 ( 2.477 1.925 0.000) 3.137 3.336 ( -0.194 2.265 0.000) 2.274 3.336 ( 0.194 2.265 0.000) 2.274 3.505 ( -1.133 2.755 0.000) 2.979 3.505 ( 1.133 2.755 0.000) 2.979 3.531 ( -3.886 -0.051 0.000) 3.887 3.531 ( 3.886 -0.051 0.000) 3.887 3.787 ( -1.623 8.452 0.000) 8.606 3.787 ( 1.623 8.452 0.000) 8.606 3.936 ( -1.596 4.864 0.000) 5.119 3.936 ( 1.596 4.864 0.000) 5.119 4.257 ( -1.408 3.939 0.000) 4.183 4.257 ( 1.408 3.939 0.000) 4.183 4.282 ( -2.898 1.424 0.000) 3.229 4.282 ( 2.898 1.424 0.000) 3.229 5.956 ( -4.372 1.085 0.000) 4.505 5.956 ( 4.372 1.085 0.000) 4.505 6.109 ( -2.028 2.379 0.000) 3.126 6.109 ( 2.028 2.379 0.000) 3.126 6.294 ( -7.579 9.259 0.000) 11.966 6.294 ( 7.579 9.259 0.000) 11.966 7.025 ( -4.099 8.989 0.000) 9.879 7.025 ( 4.099 8.989 0.000) 9.879 7.216 ( -3.882 12.185 0.000) 12.788 7.216 ( 3.882 12.185 0.000) 12.788 7.449 ( -2.361 11.260 0.000) 11.505 7.449 ( 2.361 11.260 0.000) 11.505 7.715 ( -1.645 0.791 0.000) 1.825 7.715 ( 1.645 0.791 0.000) 1.825 8.236 ( -3.762 -1.388 0.000) 4.010 8.236 ( 3.762 -1.388 0.000) 4.010 8.396 ( -1.508 0.500 0.000) 1.589 8.396 ( 1.508 0.500 0.000) 1.589 8.580 ( -2.673 -0.588 0.000) 2.736 8.580 ( 2.673 -0.588 0.000) 2.736 8.949 ( -0.231 6.607 0.000) 6.611 8.949 ( 0.231 6.607 0.000) 6.611 9.135 ( -0.205 6.231 0.000) 6.234 9.135 ( 0.205 6.231 0.000) 6.234 ======================= Grid point 35 (21/84) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.063 ( 0.000 1.507 0.000) 1.507 2.075 ( 0.000 7.594 0.000) 7.594 2.137 ( 0.000 11.628 0.000) 11.628 2.314 ( 0.000 5.300 0.000) 5.300 2.334 ( 0.000 7.696 0.000) 7.696 2.401 ( 0.000 7.102 0.000) 7.102 2.434 ( 0.000 2.843 0.000) 2.843 2.519 ( 0.000 -1.976 0.000) 1.976 2.556 ( 0.000 0.520 0.000) 0.520 2.593 ( 0.000 -0.161 0.000) 0.161 2.593 ( 0.000 0.688 0.000) 0.688 2.738 ( 0.000 3.680 0.000) 3.680 2.829 ( 0.000 1.707 0.000) 1.707 2.850 ( 0.000 -2.345 0.000) 2.345 2.863 ( 0.000 -3.897 0.000) 3.897 2.936 ( 0.000 -2.766 0.000) 2.766 2.942 ( 0.000 -2.055 0.000) 2.055 2.956 ( 0.000 0.041 0.000) 0.041 2.976 ( 0.000 1.580 0.000) 1.580 3.172 ( 0.000 -4.891 0.000) 4.891 3.177 ( 0.000 4.730 0.000) 4.730 3.343 ( 0.000 -2.667 0.000) 2.667 3.397 ( 0.000 -3.608 0.000) 3.608 3.422 ( 0.000 3.154 0.000) 3.154 3.442 ( 0.000 1.109 0.000) 1.109 3.465 ( 0.000 0.242 0.000) 0.242 3.570 ( 0.000 -1.954 0.000) 1.954 3.612 ( 0.000 -0.560 0.000) 0.560 3.831 ( 0.000 1.619 0.000) 1.619 3.900 ( 0.000 13.852 0.000) 13.852 3.910 ( 0.000 -2.087 0.000) 2.087 4.181 ( 0.000 4.581 0.000) 4.581 4.317 ( 0.000 6.802 0.000) 6.802 4.322 ( 0.000 4.429 0.000) 4.429 4.375 ( 0.000 1.923 0.000) 1.923 4.422 ( 0.000 3.319 0.000) 3.319 6.005 ( 0.000 2.700 0.000) 2.700 6.021 ( 0.000 8.048 0.000) 8.048 6.089 ( 0.000 5.379 0.000) 5.379 6.157 ( 0.000 0.002 0.000) 0.002 6.584 ( 0.000 6.401 0.000) 6.401 6.714 ( 0.000 5.551 0.000) 5.551 7.040 ( 0.000 5.043 0.000) 5.043 7.076 ( 0.000 0.697 0.000) 0.697 7.429 ( 0.000 6.893 0.000) 6.893 7.512 ( 0.000 12.646 0.000) 12.646 7.572 ( 0.000 5.444 0.000) 5.444 7.585 ( 0.000 -1.978 0.000) 1.978 7.656 ( 0.000 -5.933 0.000) 5.933 7.769 ( 0.000 11.667 0.000) 11.667 8.090 ( 0.000 4.572 0.000) 4.572 8.091 ( 0.000 -5.824 0.000) 5.824 8.414 ( 0.000 2.745 0.000) 2.745 8.510 ( 0.000 2.634 0.000) 2.634 8.608 ( 0.000 -0.719 0.000) 0.719 8.643 ( 0.000 -7.338 0.000) 7.338 9.082 ( 0.000 7.323 0.000) 7.323 9.113 ( 0.000 6.756 0.000) 6.756 9.206 ( 0.000 4.312 0.000) 4.312 9.225 ( 0.000 4.343 0.000) 4.343 ======================= Grid point 36 (22/84) ======================= q-point: ( 0.17 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( -3.264 2.798 0.000) 4.299 2.044 ( -7.464 12.639 0.000) 14.678 2.092 ( 1.473 6.252 0.000) 6.423 2.293 ( -1.773 6.417 0.000) 6.657 2.314 ( -3.104 4.311 0.000) 5.312 2.426 ( 1.304 9.010 0.000) 9.103 2.445 ( 1.204 4.413 0.000) 4.574 2.498 ( -2.964 1.740 0.000) 3.438 2.525 ( 0.084 -2.869 0.000) 2.871 2.546 ( -1.158 2.209 0.000) 2.494 2.650 ( 2.647 -1.271 0.000) 2.937 2.762 ( -3.860 -1.322 0.000) 4.080 2.829 ( 4.842 -1.657 0.000) 5.118 2.878 ( 3.135 -1.155 0.000) 3.341 2.887 ( 0.799 0.442 0.000) 0.913 2.926 ( -0.730 -2.741 0.000) 2.837 2.932 ( -1.079 2.733 0.000) 2.938 2.982 ( 3.569 -2.289 0.000) 4.240 3.024 ( 4.185 -0.224 0.000) 4.191 3.192 ( 1.593 3.806 0.000) 4.126 3.209 ( 3.353 -4.506 0.000) 5.616 3.358 ( 1.663 -3.126 0.000) 3.541 3.384 ( -1.256 -2.710 0.000) 2.987 3.398 ( -2.582 2.398 0.000) 3.524 3.425 ( -1.607 0.639 0.000) 1.730 3.449 ( -1.309 0.871 0.000) 1.572 3.565 ( -0.561 -2.023 0.000) 2.100 3.611 ( -0.473 -1.217 0.000) 1.305 3.848 ( 1.930 2.547 0.000) 3.196 3.916 ( 1.667 13.277 0.000) 13.381 3.943 ( 3.206 -0.802 0.000) 3.305 4.158 ( -2.462 4.845 0.000) 5.434 4.309 ( -0.715 6.377 0.000) 6.417 4.317 ( -0.296 4.203 0.000) 4.213 4.371 ( -0.598 1.448 0.000) 1.566 4.406 ( -1.630 3.345 0.000) 3.721 5.986 ( -1.066 2.504 0.000) 2.721 6.000 ( -1.850 6.683 0.000) 6.934 6.106 ( 0.536 2.150 0.000) 2.216 6.160 ( -0.062 -0.130 0.000) 0.144 6.544 ( -2.988 10.384 0.000) 10.805 6.689 ( -2.922 6.509 0.000) 7.134 7.052 ( -1.299 1.480 0.000) 1.969 7.094 ( 4.573 3.192 0.000) 5.577 7.447 ( 1.309 6.815 0.000) 6.939 7.458 ( -3.849 9.005 0.000) 9.793 7.566 ( 0.675 7.075 0.000) 7.107 7.646 ( 3.659 1.460 0.000) 3.940 7.681 ( 2.222 -2.607 0.000) 3.425 7.763 ( -0.776 9.532 0.000) 9.564 8.102 ( 1.507 3.659 0.000) 3.957 8.117 ( 2.643 -5.893 0.000) 6.459 8.410 ( -0.361 2.558 0.000) 2.583 8.496 ( -1.457 2.561 0.000) 2.946 8.591 ( -1.757 -0.851 0.000) 1.952 8.621 ( -2.292 -6.849 0.000) 7.222 9.083 ( 0.093 7.284 0.000) 7.284 9.108 ( -0.519 6.925 0.000) 6.944 9.212 ( 0.587 4.048 0.000) 4.090 9.229 ( 0.306 4.091 0.000) 4.102 ======================= Grid point 37 (23/84) ======================= q-point: ( 0.33 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( -4.655 12.824 0.000) 13.642 1.951 ( -4.802 6.279 0.000) 7.905 2.127 ( 2.312 3.729 0.000) 4.388 2.243 ( -4.069 2.423 0.000) 4.736 2.278 ( 0.604 8.938 0.000) 8.958 2.389 ( -4.034 8.837 0.000) 9.714 2.473 ( 1.522 4.773 0.000) 5.010 2.488 ( 0.518 3.132 0.000) 3.174 2.526 ( 1.219 -0.209 0.000) 1.237 2.581 ( 3.616 -0.973 0.000) 3.744 2.642 ( -3.251 0.463 0.000) 3.283 2.713 ( -1.968 -3.592 0.000) 4.096 2.855 ( 0.280 -2.853 0.000) 2.866 2.885 ( -1.149 1.554 0.000) 1.933 2.916 ( -0.125 1.298 0.000) 1.304 2.918 ( -0.055 -2.942 0.000) 2.942 2.985 ( 5.716 -0.628 0.000) 5.750 3.047 ( 2.543 -2.403 0.000) 3.499 3.118 ( 5.730 -0.676 0.000) 5.770 3.232 ( 2.546 2.363 0.000) 3.474 3.257 ( 0.658 -3.005 0.000) 3.076 3.338 ( -3.549 1.821 0.000) 3.989 3.360 ( -0.821 -0.672 0.000) 1.061 3.393 ( -1.749 0.517 0.000) 1.824 3.405 ( 2.989 -3.929 0.000) 4.937 3.431 ( -0.118 -0.491 0.000) 0.505 3.548 ( -1.116 -1.767 0.000) 2.089 3.586 ( -2.226 -1.903 0.000) 2.929 3.900 ( 3.510 4.610 0.000) 5.795 3.953 ( 1.926 11.444 0.000) 11.605 4.006 ( 3.122 2.356 0.000) 3.911 4.099 ( -3.557 5.237 0.000) 6.331 4.298 ( -0.240 4.633 0.000) 4.639 4.317 ( 0.361 3.717 0.000) 3.735 4.348 ( -1.841 0.864 0.000) 2.034 4.369 ( -2.191 3.365 0.000) 4.016 5.972 ( -0.754 4.052 0.000) 4.121 5.982 ( 0.356 0.941 0.000) 1.006 6.092 ( -1.430 -1.418 0.000) 2.014 6.143 ( -1.976 -1.376 0.000) 2.408 6.516 ( 0.202 15.277 0.000) 15.279 6.614 ( -4.540 10.290 0.000) 11.247 7.062 ( 2.359 1.454 0.000) 2.771 7.153 ( 0.802 -0.005 0.000) 0.802 7.412 ( -0.525 10.523 0.000) 10.536 7.457 ( -0.365 7.926 0.000) 7.935 7.597 ( 2.704 8.314 0.000) 8.742 7.701 ( 2.248 2.243 0.000) 3.176 7.710 ( -0.160 8.839 0.000) 8.840 7.737 ( -1.487 0.771 0.000) 1.675 8.148 ( 3.206 0.538 0.000) 3.251 8.172 ( 2.758 -5.634 0.000) 6.273 8.408 ( 0.299 2.145 0.000) 2.165 8.461 ( -2.175 2.349 0.000) 3.201 8.552 ( -2.136 -1.387 0.000) 2.547 8.570 ( -2.908 -5.447 0.000) 6.175 9.085 ( 0.189 7.228 0.000) 7.230 9.098 ( -0.515 7.147 0.000) 7.165 9.224 ( 0.609 3.608 0.000) 3.660 9.233 ( 0.141 3.656 0.000) 3.659 ======================= Grid point 38 (24/84) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( -1.023 10.542 0.000) 10.591 1.891 ( 1.023 10.542 0.000) 10.591 2.176 ( -3.119 1.938 0.000) 3.672 2.176 ( 3.119 1.938 0.000) 3.672 2.317 ( -3.371 9.788 0.000) 10.352 2.317 ( 3.371 9.788 0.000) 10.352 2.490 ( -0.339 3.212 0.000) 3.229 2.490 ( 0.339 3.212 0.000) 3.229 2.573 ( -3.620 0.936 0.000) 3.739 2.573 ( 3.620 0.936 0.000) 3.739 2.657 ( -4.082 -2.044 0.000) 4.565 2.657 ( 4.082 -2.044 0.000) 4.565 2.863 ( -0.793 -0.032 0.000) 0.793 2.863 ( 0.793 -0.032 0.000) 0.793 2.919 ( -0.078 -1.818 0.000) 1.819 2.919 ( 0.078 -1.818 0.000) 1.819 3.056 ( -1.764 -2.377 0.000) 2.960 3.056 ( 1.764 -2.377 0.000) 2.960 3.216 ( -4.466 -1.253 0.000) 4.638 3.216 ( 4.466 -1.253 0.000) 4.638 3.280 ( -2.740 1.797 0.000) 3.277 3.280 ( 2.740 1.797 0.000) 3.277 3.363 ( -1.193 1.263 0.000) 1.737 3.363 ( 1.193 1.263 0.000) 1.737 3.441 ( -0.083 -4.174 0.000) 4.175 3.441 ( 0.083 -4.174 0.000) 4.175 3.544 ( -1.455 -1.339 0.000) 1.978 3.544 ( 1.455 -1.339 0.000) 1.978 3.958 ( -2.003 7.537 0.000) 7.798 3.958 ( 2.003 7.537 0.000) 7.798 4.047 ( -1.829 5.488 0.000) 5.785 4.047 ( 1.829 5.488 0.000) 5.785 4.311 ( -1.656 1.772 0.000) 2.425 4.311 ( 1.656 1.772 0.000) 2.425 4.334 ( -1.401 3.435 0.000) 3.710 4.334 ( 1.401 3.435 0.000) 3.710 5.976 ( -0.901 1.325 0.000) 1.602 5.976 ( 0.901 1.325 0.000) 1.602 6.097 ( -2.231 -2.063 0.000) 3.038 6.097 ( 2.231 -2.063 0.000) 3.038 6.545 ( -2.749 14.531 0.000) 14.789 6.545 ( 2.749 14.531 0.000) 14.789 7.121 ( -3.411 0.129 0.000) 3.413 7.121 ( 3.411 0.129 0.000) 3.413 7.433 ( -1.961 9.953 0.000) 10.144 7.433 ( 1.961 9.953 0.000) 10.144 7.660 ( -3.805 9.819 0.000) 10.531 7.660 ( 3.805 9.819 0.000) 10.531 7.727 ( -0.686 1.260 0.000) 1.434 7.727 ( 0.686 1.260 0.000) 1.434 8.193 ( -0.924 -3.399 0.000) 3.522 8.193 ( 0.924 -3.399 0.000) 3.522 8.425 ( -1.568 2.042 0.000) 2.574 8.425 ( 1.568 2.042 0.000) 2.574 8.533 ( -0.543 -3.120 0.000) 3.167 8.533 ( 0.543 -3.120 0.000) 3.167 9.090 ( -0.323 7.212 0.000) 7.219 9.090 ( 0.323 7.212 0.000) 7.219 9.232 ( -0.260 3.444 0.000) 3.453 9.232 ( 0.260 3.444 0.000) 3.453 ======================= Grid point 42 (25/84) ======================= q-point: ( 0.00 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.094 ( 0.000 1.674 0.000) 1.674 2.121 ( 0.000 -0.668 0.000) 0.668 2.320 ( 0.000 7.149 0.000) 7.149 2.397 ( 0.000 -0.450 0.000) 0.450 2.411 ( 0.000 3.312 0.000) 3.312 2.466 ( 0.000 -2.826 0.000) 2.826 2.536 ( 0.000 2.425 0.000) 2.425 2.545 ( 0.000 7.733 0.000) 7.733 2.554 ( 0.000 -0.615 0.000) 0.615 2.623 ( 0.000 6.567 0.000) 6.567 2.625 ( 0.000 0.710 0.000) 0.710 2.759 ( 0.000 -1.314 0.000) 1.314 2.768 ( 0.000 -6.343 0.000) 6.343 2.775 ( 0.000 -4.287 0.000) 4.287 2.861 ( 0.000 1.716 0.000) 1.716 2.898 ( 0.000 -2.147 0.000) 2.147 2.948 ( 0.000 4.297 0.000) 4.297 2.964 ( 0.000 0.839 0.000) 0.839 2.982 ( 0.000 -0.650 0.000) 0.650 3.059 ( 0.000 -6.354 0.000) 6.354 3.258 ( 0.000 2.156 0.000) 2.156 3.291 ( 0.000 -2.231 0.000) 2.231 3.380 ( 0.000 3.309 0.000) 3.309 3.447 ( 0.000 0.328 0.000) 0.328 3.451 ( 0.000 0.009 0.000) 0.009 3.483 ( 0.000 -5.784 0.000) 5.784 3.510 ( 0.000 3.454 0.000) 3.454 3.575 ( 0.000 -2.971 0.000) 2.971 3.858 ( 0.000 1.248 0.000) 1.248 3.880 ( 0.000 -1.131 0.000) 1.131 4.129 ( 0.000 8.559 0.000) 8.559 4.220 ( 0.000 -1.001 0.000) 1.001 4.384 ( 0.000 1.892 0.000) 1.892 4.398 ( 0.000 0.325 0.000) 0.325 4.421 ( 0.000 3.721 0.000) 3.721 4.456 ( 0.000 0.051 0.000) 0.051 6.064 ( 0.000 3.147 0.000) 3.147 6.115 ( 0.000 -1.605 0.000) 1.605 6.125 ( 0.000 2.985 0.000) 2.985 6.154 ( 0.000 -0.494 0.000) 0.494 6.780 ( 0.000 12.163 0.000) 12.163 6.859 ( 0.000 8.849 0.000) 8.849 6.993 ( 0.000 -8.469 0.000) 8.469 7.018 ( 0.000 -6.455 0.000) 6.455 7.522 ( 0.000 3.124 0.000) 3.124 7.572 ( 0.000 -2.828 0.000) 2.828 7.598 ( 0.000 2.276 0.000) 2.276 7.625 ( 0.000 0.280 0.000) 0.280 7.749 ( 0.000 11.561 0.000) 11.561 7.949 ( 0.000 -8.946 0.000) 8.946 7.984 ( 0.000 10.021 0.000) 10.021 8.117 ( 0.000 -2.720 0.000) 2.720 8.460 ( 0.000 2.087 0.000) 2.087 8.518 ( 0.000 -4.769 0.000) 4.769 8.558 ( 0.000 2.140 0.000) 2.140 8.590 ( 0.000 -1.215 0.000) 1.215 9.199 ( 0.000 4.474 0.000) 4.474 9.223 ( 0.000 4.238 0.000) 4.238 9.246 ( 0.000 -0.233 0.000) 0.233 9.267 ( 0.000 -0.095 0.000) 0.095 ======================= Grid point 43 (26/84) ======================= q-point: ( 0.17 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.084 ( -1.005 2.618 0.000) 2.804 2.124 ( 0.296 -1.081 0.000) 1.121 2.245 ( -6.313 7.960 0.000) 10.160 2.341 ( -5.089 -1.728 0.000) 5.374 2.416 ( 0.621 4.157 0.000) 4.203 2.472 ( 0.686 -2.421 0.000) 2.516 2.537 ( 0.010 2.817 0.000) 2.817 2.549 ( 0.537 5.869 0.000) 5.894 2.588 ( 1.121 2.551 0.000) 2.786 2.591 ( -2.205 1.735 0.000) 2.806 2.611 ( -0.537 1.967 0.000) 2.039 2.716 ( -3.930 -3.903 0.000) 5.538 2.771 ( 0.900 -2.579 0.000) 2.731 2.795 ( 1.750 -4.885 0.000) 5.189 2.896 ( 1.094 0.887 0.000) 1.409 2.931 ( 2.157 -2.587 0.000) 3.368 2.975 ( 2.172 1.831 0.000) 2.841 2.981 ( 3.444 5.574 0.000) 6.552 3.007 ( 3.177 -1.394 0.000) 3.469 3.100 ( 3.768 -6.326 0.000) 7.363 3.257 ( 0.134 2.135 0.000) 2.140 3.298 ( 0.830 -2.658 0.000) 2.785 3.384 ( 0.388 3.550 0.000) 3.571 3.418 ( -2.809 0.468 0.000) 2.847 3.426 ( -2.380 -0.313 0.000) 2.401 3.483 ( -0.079 -5.483 0.000) 5.484 3.500 ( -1.144 3.435 0.000) 3.621 3.565 ( -1.098 -3.161 0.000) 3.346 3.893 ( 3.542 2.028 0.000) 4.081 3.924 ( 4.282 -1.230 0.000) 4.455 4.130 ( 0.031 7.784 0.000) 7.784 4.206 ( -1.472 -0.302 0.000) 1.502 4.374 ( -0.845 1.631 0.000) 1.837 4.387 ( -1.173 0.156 0.000) 1.183 4.409 ( -1.269 3.570 0.000) 3.789 4.442 ( -1.506 0.150 0.000) 1.513 6.039 ( -2.024 2.970 0.000) 3.594 6.094 ( -2.163 -2.352 0.000) 3.195 6.095 ( -2.750 3.486 0.000) 4.440 6.144 ( -1.498 -1.642 0.000) 2.223 6.790 ( 1.032 13.516 0.000) 13.555 6.848 ( -1.073 9.175 0.000) 9.238 7.005 ( -0.788 -6.055 0.000) 6.106 7.021 ( 2.290 -9.323 0.000) 9.600 7.546 ( 2.246 3.863 0.000) 4.469 7.580 ( -1.101 4.447 0.000) 4.581 7.611 ( 3.603 -3.274 0.000) 4.868 7.630 ( 0.613 -0.483 0.000) 0.780 7.782 ( 3.035 10.524 0.000) 10.953 7.974 ( -1.190 10.220 0.000) 10.289 7.975 ( 2.614 -8.871 0.000) 9.249 8.115 ( -0.237 -3.370 0.000) 3.378 8.452 ( -0.648 1.938 0.000) 2.043 8.505 ( -1.248 -4.301 0.000) 4.479 8.542 ( -1.645 2.033 0.000) 2.615 8.572 ( -1.835 -1.160 0.000) 2.171 9.200 ( 0.092 4.514 0.000) 4.515 9.220 ( -0.300 4.356 0.000) 4.366 9.248 ( 0.246 -0.361 0.000) 0.437 9.266 ( -0.054 -0.254 0.000) 0.260 ======================= Grid point 44 (27/84) ======================= q-point: ( 0.33 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( -0.849 5.107 0.000) 5.177 2.134 ( -5.160 8.533 0.000) 9.972 2.135 ( 1.081 -1.952 0.000) 2.231 2.244 ( -4.941 -2.701 0.000) 5.631 2.437 ( 1.719 5.755 0.000) 6.006 2.495 ( 1.883 -1.188 0.000) 2.227 2.520 ( -1.856 5.185 0.000) 5.507 2.567 ( 0.930 2.339 0.000) 2.517 2.570 ( -1.663 4.693 0.000) 4.979 2.572 ( 0.609 0.428 0.000) 0.745 2.616 ( -0.239 -3.857 0.000) 3.865 2.644 ( -3.679 -2.642 0.000) 4.530 2.798 ( 2.127 -1.692 0.000) 2.718 2.830 ( 2.079 -4.369 0.000) 4.838 2.890 ( -1.473 0.589 0.000) 1.586 2.921 ( -2.292 -2.008 0.000) 3.047 3.044 ( 3.609 2.398 0.000) 4.333 3.049 ( 3.200 5.485 0.000) 6.350 3.092 ( 5.157 -2.045 0.000) 5.547 3.165 ( 2.463 -5.951 0.000) 6.441 3.270 ( 1.356 1.883 0.000) 2.321 3.321 ( 1.468 -3.402 0.000) 3.705 3.359 ( -3.264 0.835 0.000) 3.369 3.378 ( -2.477 -1.132 0.000) 2.723 3.398 ( 1.298 3.523 0.000) 3.755 3.470 ( -1.990 3.229 0.000) 3.793 3.482 ( 0.109 -4.451 0.000) 4.452 3.534 ( -2.171 -3.211 0.000) 3.876 3.976 ( 5.135 3.167 0.000) 6.033 4.017 ( 5.395 -0.995 0.000) 5.486 4.122 ( -1.283 5.598 0.000) 5.743 4.166 ( -2.850 1.019 0.000) 3.027 4.361 ( -1.293 0.646 0.000) 1.446 4.363 ( -0.182 0.800 0.000) 0.820 4.379 ( -1.810 3.140 0.000) 3.624 4.407 ( -2.104 0.323 0.000) 2.129 6.010 ( -0.840 1.927 0.000) 2.102 6.042 ( -2.650 3.274 0.000) 4.212 6.052 ( -1.671 -2.282 0.000) 2.829 6.100 ( -2.933 -2.737 0.000) 4.011 6.809 ( 0.817 14.368 0.000) 14.391 6.828 ( -0.905 10.944 0.000) 10.981 7.006 ( 0.990 -6.754 0.000) 6.826 7.049 ( 0.285 -9.796 0.000) 9.800 7.576 ( 0.710 6.305 0.000) 6.344 7.586 ( 1.529 5.464 0.000) 5.674 7.653 ( 1.787 -1.526 0.000) 2.349 7.672 ( 2.320 -3.642 0.000) 4.318 7.842 ( 3.174 10.362 0.000) 10.837 7.941 ( -2.251 10.862 0.000) 11.092 8.033 ( 3.341 -8.825 0.000) 9.437 8.108 ( -0.604 -5.554 0.000) 5.587 8.445 ( 0.059 1.647 0.000) 1.648 8.483 ( -0.785 -2.945 0.000) 3.048 8.503 ( -2.463 1.764 0.000) 3.029 8.529 ( -2.659 -1.084 0.000) 2.871 9.203 ( 0.198 4.589 0.000) 4.594 9.214 ( -0.380 4.544 0.000) 4.560 9.254 ( 0.332 -0.590 0.000) 0.677 9.264 ( -0.177 -0.539 0.000) 0.567 ======================= Grid point 45 (28/84) ======================= q-point: (-0.50 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( -1.788 7.574 0.000) 7.782 2.069 ( 1.788 7.574 0.000) 7.782 2.171 ( -2.956 -2.703 0.000) 4.006 2.171 ( 2.956 -2.703 0.000) 4.006 2.477 ( -2.519 6.450 0.000) 6.924 2.477 ( 2.519 6.450 0.000) 6.924 2.535 ( -2.200 1.318 0.000) 2.565 2.535 ( 2.200 1.318 0.000) 2.565 2.588 ( -2.037 -0.036 0.000) 2.037 2.588 ( 2.037 -0.036 0.000) 2.037 2.600 ( -1.523 -3.087 0.000) 3.442 2.600 ( 1.523 -3.087 0.000) 3.442 2.847 ( -2.959 -0.435 0.000) 2.991 2.847 ( 2.959 -0.435 0.000) 2.991 2.872 ( -2.565 -2.726 0.000) 3.743 2.872 ( 2.565 -2.726 0.000) 3.743 3.080 ( -0.111 4.183 0.000) 4.184 3.080 ( 0.111 4.183 0.000) 4.184 3.167 ( -2.393 -3.929 0.000) 4.600 3.167 ( 2.393 -3.929 0.000) 4.600 3.306 ( -2.483 1.324 0.000) 2.814 3.306 ( 2.483 1.324 0.000) 2.814 3.345 ( -1.240 -2.772 0.000) 3.037 3.345 ( 1.240 -2.772 0.000) 3.037 3.431 ( -2.132 2.950 0.000) 3.640 3.431 ( 2.132 2.950 0.000) 3.640 3.496 ( -1.619 -3.278 0.000) 3.656 3.496 ( 1.619 -3.278 0.000) 3.656 4.067 ( -4.487 3.911 0.000) 5.952 4.067 ( 4.487 3.911 0.000) 5.952 4.106 ( -3.958 0.270 0.000) 3.968 4.106 ( 3.958 0.270 0.000) 3.968 4.353 ( -0.659 2.180 0.000) 2.278 4.353 ( 0.659 2.180 0.000) 2.278 4.373 ( -1.314 0.414 0.000) 1.378 4.373 ( 1.314 0.414 0.000) 1.378 6.009 ( -0.769 2.037 0.000) 2.178 6.009 ( 0.769 2.037 0.000) 2.178 6.053 ( -1.732 -2.374 0.000) 2.939 6.053 ( 1.732 -2.374 0.000) 2.939 6.818 ( -0.306 13.181 0.000) 13.185 6.818 ( 0.306 13.181 0.000) 13.185 7.033 ( -1.594 -8.534 0.000) 8.681 7.033 ( 1.594 -8.534 0.000) 8.681 7.593 ( -0.624 6.487 0.000) 6.517 7.593 ( 0.624 6.487 0.000) 6.517 7.683 ( -1.003 -2.873 0.000) 3.043 7.683 ( 1.003 -2.873 0.000) 3.043 7.895 ( -2.708 11.042 0.000) 11.369 7.895 ( 2.708 11.042 0.000) 11.369 8.085 ( -2.118 -8.021 0.000) 8.296 8.085 ( 2.118 -8.021 0.000) 8.296 8.461 ( -1.766 1.567 0.000) 2.361 8.461 ( 1.766 1.567 0.000) 2.361 8.488 ( -1.419 -1.520 0.000) 2.079 8.488 ( 1.419 -1.520 0.000) 2.079 9.207 ( -0.309 4.622 0.000) 4.633 9.207 ( 0.309 4.622 0.000) 4.633 9.260 ( -0.289 -0.680 0.000) 0.739 9.260 ( 0.289 -0.680 0.000) 0.739 ======================= Grid point 91 (29/84) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 0.000 0.000 23.981) 23.981 0.492 ( 0.000 0.000 24.500) 24.500 0.972 ( 0.000 0.000 47.094) 47.094 1.601 ( 0.000 0.000 -10.257) 10.257 1.648 ( 0.000 0.000 -9.669) 9.669 2.058 ( 0.000 0.000 3.023) 3.023 2.228 ( 0.000 0.000 1.988) 1.988 2.309 ( 0.000 0.000 0.355) 0.355 2.344 ( 0.000 0.000 12.328) 12.328 2.361 ( 0.000 0.000 -1.798) 1.798 2.411 ( 0.000 0.000 -1.581) 1.581 2.444 ( 0.000 0.000 -4.189) 4.189 2.573 ( 0.000 0.000 5.036) 5.036 2.666 ( 0.000 0.000 5.283) 5.283 2.676 ( 0.000 0.000 -2.924) 2.924 2.739 ( 0.000 0.000 -0.794) 0.794 2.771 ( 0.000 0.000 -1.275) 1.275 2.865 ( 0.000 0.000 -0.174) 0.174 2.871 ( 0.000 0.000 -0.185) 0.185 2.882 ( 0.000 0.000 -4.758) 4.758 2.971 ( 0.000 0.000 -2.590) 2.590 3.142 ( 0.000 0.000 1.030) 1.030 3.183 ( 0.000 0.000 2.440) 2.440 3.239 ( 0.000 0.000 -0.517) 0.517 3.246 ( 0.000 0.000 -3.209) 3.209 3.276 ( 0.000 0.000 -3.668) 3.668 3.337 ( 0.000 0.000 -1.371) 1.371 3.482 ( 0.000 0.000 -14.119) 14.119 3.600 ( 0.000 0.000 1.504) 1.504 3.784 ( 0.000 0.000 0.548) 0.548 3.795 ( 0.000 0.000 2.833) 2.833 3.891 ( 0.000 0.000 -2.349) 2.349 4.134 ( 0.000 0.000 0.674) 0.674 4.214 ( 0.000 0.000 -2.558) 2.558 4.294 ( 0.000 0.000 -3.038) 3.038 4.313 ( 0.000 0.000 -1.138) 1.138 5.307 ( 0.000 0.000 1.928) 1.928 5.372 ( 0.000 0.000 0.682) 0.682 5.414 ( 0.000 0.000 -1.702) 1.702 5.454 ( 0.000 0.000 -1.245) 1.245 6.024 ( 0.000 0.000 3.752) 3.752 6.200 ( 0.000 0.000 0.500) 0.500 6.378 ( 0.000 0.000 0.853) 0.853 6.455 ( 0.000 0.000 -0.980) 0.980 6.952 ( 0.000 0.000 1.405) 1.405 7.008 ( 0.000 0.000 9.884) 9.884 7.170 ( 0.000 0.000 -6.980) 6.980 7.641 ( 0.000 0.000 0.377) 0.377 7.863 ( 0.000 0.000 1.760) 1.760 7.941 ( 0.000 0.000 -1.749) 1.749 7.944 ( 0.000 0.000 0.750) 0.750 7.979 ( 0.000 0.000 -0.059) 0.059 8.235 ( 0.000 0.000 0.257) 0.257 8.359 ( 0.000 0.000 -5.904) 5.904 8.406 ( 0.000 0.000 -0.058) 0.058 8.415 ( 0.000 0.000 -0.282) 0.282 8.500 ( 0.000 0.000 -2.193) 2.193 8.607 ( 0.000 0.000 0.733) 0.733 9.045 ( 0.000 0.000 2.998) 2.998 9.159 ( 0.000 0.000 1.252) 1.252 ======================= Grid point 92 (30/84) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 15.036 0.000 16.523) 22.340 0.716 ( 20.127 0.000 15.901) 25.650 1.239 ( 23.875 0.000 35.462) 42.750 1.642 ( 4.345 0.000 -9.295) 10.260 1.667 ( 2.308 0.000 -8.014) 8.340 1.941 ( -10.083 0.000 2.347) 10.353 2.091 ( -11.588 0.000 1.635) 11.703 2.211 ( -7.617 0.000 -0.770) 7.656 2.261 ( -7.149 0.000 5.684) 9.133 2.436 ( 4.807 0.000 -1.227) 4.961 2.477 ( 4.058 0.000 -1.201) 4.232 2.479 ( 1.242 0.000 1.296) 1.795 2.549 ( -2.028 0.000 4.694) 5.114 2.684 ( 1.843 0.000 5.347) 5.656 2.740 ( 3.942 0.000 -1.808) 4.336 2.788 ( 5.650 0.000 -1.230) 5.782 2.802 ( 3.526 0.000 -1.185) 3.720 2.858 ( -1.090 0.000 0.086) 1.094 2.873 ( 0.595 0.000 -0.137) 0.611 2.873 ( -2.388 0.000 -1.332) 2.734 2.971 ( -0.205 0.000 -2.100) 2.110 3.109 ( -2.533 0.000 -0.030) 2.533 3.138 ( -5.081 0.000 0.075) 5.081 3.187 ( 0.543 0.000 1.881) 1.958 3.293 ( 2.188 0.000 -3.470) 4.103 3.325 ( -1.238 0.000 -1.329) 1.817 3.368 ( 4.503 0.000 -3.040) 5.433 3.471 ( -6.682 0.000 -3.301) 7.452 3.552 ( 0.970 0.000 -14.567) 14.599 3.727 ( -5.083 0.000 -2.707) 5.759 3.786 ( 0.102 0.000 -0.408) 0.420 3.922 ( 2.479 0.000 -0.468) 2.523 4.202 ( 2.333 0.000 -1.080) 2.571 4.216 ( 0.596 0.000 -0.061) 0.599 4.274 ( 0.021 0.000 -1.395) 1.396 4.333 ( 0.821 0.000 -0.476) 0.949 5.381 ( 0.941 0.000 0.576) 1.103 5.420 ( 5.828 0.000 0.337) 5.838 5.452 ( -0.185 0.000 -1.100) 1.115 5.610 ( 18.340 0.000 -17.153) 25.112 6.048 ( 1.856 0.000 1.618) 2.462 6.189 ( -0.122 0.000 -0.235) 0.264 6.379 ( 0.146 0.000 0.702) 0.717 6.446 ( -1.006 0.000 -0.869) 1.329 6.878 ( -6.935 0.000 1.670) 7.134 6.970 ( -4.260 0.000 4.386) 6.115 7.174 ( 0.627 0.000 -1.055) 1.227 7.613 ( -9.551 0.000 7.857) 12.367 7.720 ( -8.662 0.000 13.493) 16.034 7.874 ( -2.844 0.000 5.492) 6.184 7.948 ( 0.419 0.000 0.692) 0.809 7.978 ( -0.110 0.000 0.000) 0.110 8.158 ( -0.615 0.000 -5.650) 5.683 8.352 ( -3.003 0.000 -8.080) 8.620 8.406 ( 0.010 0.000 -0.077) 0.078 8.414 ( -0.128 0.000 -0.268) 0.298 8.499 ( 2.650 0.000 2.270) 3.489 8.617 ( 0.775 0.000 0.618) 0.991 9.052 ( 0.351 0.000 3.083) 3.103 9.146 ( -1.269 0.000 1.475) 1.945 ======================= Grid point 93 (31/84) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 19.136 0.000 9.270) 21.263 1.118 ( 22.331 0.000 8.604) 23.931 1.545 ( -5.250 0.000 13.796) 14.761 1.751 ( 6.982 0.000 -6.708) 9.682 1.769 ( 11.309 0.000 -9.324) 14.657 1.838 ( -15.598 0.000 2.399) 15.781 1.864 ( 11.306 0.000 14.648) 18.504 2.061 ( -8.618 0.000 -2.319) 8.924 2.117 ( -7.222 0.000 -0.707) 7.256 2.470 ( -2.886 0.000 3.586) 4.603 2.506 ( 2.780 0.000 -1.362) 3.096 2.520 ( -0.493 0.000 5.991) 6.011 2.529 ( 1.604 0.000 -1.391) 2.123 2.727 ( -11.261 0.000 5.782) 12.658 2.730 ( 2.956 0.000 4.803) 5.640 2.812 ( 3.593 0.000 0.313) 3.606 2.828 ( -2.084 0.000 1.297) 2.454 2.874 ( 3.463 0.000 0.617) 3.518 2.892 ( 1.486 0.000 -0.289) 1.514 2.919 ( 6.130 0.000 -1.033) 6.216 2.958 ( -1.315 0.000 -0.982) 1.641 3.065 ( -0.989 0.000 -1.352) 1.676 3.111 ( 0.833 0.000 -1.736) 1.925 3.208 ( 1.758 0.000 0.512) 1.831 3.266 ( -10.881 0.000 1.732) 11.018 3.293 ( -2.198 0.000 -1.144) 2.478 3.316 ( -0.878 0.000 -2.496) 2.646 3.400 ( -2.081 0.000 -1.138) 2.372 3.609 ( 3.701 0.000 -15.621) 16.054 3.668 ( -0.869 0.000 -10.374) 10.410 3.798 ( 1.581 0.000 -3.277) 3.638 3.932 ( -2.150 0.000 -5.356) 5.771 4.204 ( 0.505 0.000 0.051) 0.508 4.233 ( 0.058 0.000 2.326) 2.327 4.299 ( 1.805 0.000 1.593) 2.408 4.339 ( -0.184 0.000 1.217) 1.231 5.404 ( 1.395 0.000 0.268) 1.420 5.445 ( -0.632 0.000 -0.708) 0.949 5.544 ( 7.737 0.000 1.403) 7.863 5.803 ( -0.223 0.000 -8.210) 8.213 6.102 ( 6.494 0.000 -6.377) 9.102 6.234 ( 3.669 0.000 -8.685) 9.429 6.385 ( 0.519 0.000 0.319) 0.609 6.423 ( -1.384 0.000 -0.569) 1.496 6.751 ( -5.409 0.000 2.243) 5.856 6.856 ( -7.621 0.000 -1.388) 7.747 7.196 ( 1.784 0.000 7.716) 7.920 7.365 ( -10.315 0.000 22.443) 24.700 7.711 ( 1.926 0.000 4.799) 5.171 7.819 ( -3.277 0.000 4.448) 5.525 7.958 ( 0.581 0.000 0.542) 0.795 7.975 ( -0.274 0.000 0.153) 0.314 8.186 ( 2.511 0.000 -9.746) 10.064 8.290 ( -3.272 0.000 -9.190) 9.755 8.406 ( 0.052 0.000 -0.125) 0.135 8.411 ( -0.172 0.000 -0.232) 0.289 8.560 ( 3.357 0.000 2.333) 4.088 8.627 ( -0.008 0.000 1.411) 1.411 9.060 ( 0.702 0.000 3.073) 3.152 9.116 ( -1.932 0.000 1.934) 2.734 ======================= Grid point 94 (32/84) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( -17.260 0.000 7.977) 19.015 1.292 ( 17.260 0.000 7.977) 19.015 1.508 ( -19.758 0.000 4.860) 20.347 1.508 ( 19.758 0.000 4.860) 20.347 1.901 ( -8.612 0.000 -4.491) 9.712 1.901 ( 8.612 0.000 -4.491) 9.712 1.921 ( -7.892 0.000 -4.911) 9.295 1.921 ( 7.892 0.000 -4.911) 9.295 2.290 ( -18.559 0.000 9.016) 20.633 2.290 ( 18.559 0.000 9.016) 20.633 2.537 ( -0.661 0.000 -1.451) 1.595 2.537 ( 0.661 0.000 -1.451) 1.595 2.549 ( -4.624 0.000 7.961) 9.206 2.549 ( 4.624 0.000 7.961) 9.206 2.783 ( -2.763 0.000 3.139) 4.182 2.783 ( 2.763 0.000 3.139) 4.182 2.876 ( -2.814 0.000 1.055) 3.005 2.876 ( 2.814 0.000 1.055) 3.005 2.925 ( -1.995 0.000 -0.368) 2.029 2.925 ( 1.995 0.000 -0.368) 2.029 3.044 ( -7.137 0.000 -0.022) 7.138 3.044 ( 7.137 0.000 -0.022) 7.138 3.113 ( -0.711 0.000 -2.228) 2.339 3.113 ( 0.711 0.000 -2.228) 2.339 3.249 ( -2.497 0.000 -0.617) 2.572 3.249 ( 2.497 0.000 -0.617) 2.572 3.339 ( -3.144 0.000 -0.608) 3.203 3.339 ( 3.144 0.000 -0.608) 3.203 3.658 ( -1.345 0.000 -11.982) 12.057 3.658 ( 1.345 0.000 -11.982) 12.057 3.859 ( -4.694 0.000 -7.365) 8.734 3.859 ( 4.694 0.000 -7.365) 8.734 4.223 ( -1.045 0.000 1.786) 2.070 4.223 ( 1.045 0.000 1.786) 2.070 4.327 ( -1.149 0.000 2.376) 2.640 4.327 ( 1.149 0.000 2.376) 2.640 5.428 ( -1.193 0.000 -0.199) 1.209 5.428 ( 1.193 0.000 -0.199) 1.209 5.696 ( -8.390 0.000 0.787) 8.426 5.696 ( 8.390 0.000 0.787) 8.426 6.233 ( -4.871 0.000 -11.409) 12.405 6.233 ( 4.871 0.000 -11.409) 12.405 6.399 ( -1.072 0.000 -0.147) 1.082 6.399 ( 1.072 0.000 -0.147) 1.082 6.733 ( -4.061 0.000 -0.117) 4.063 6.733 ( 4.061 0.000 -0.117) 4.063 7.244 ( -3.886 0.000 15.394) 15.877 7.244 ( 3.886 0.000 15.394) 15.877 7.759 ( -3.113 0.000 4.492) 5.466 7.759 ( 3.113 0.000 4.492) 5.466 7.968 ( -0.477 0.000 0.349) 0.591 7.968 ( 0.477 0.000 0.349) 0.591 8.235 ( -2.793 0.000 -10.243) 10.617 8.235 ( 2.793 0.000 -10.243) 10.617 8.408 ( -0.125 0.000 -0.182) 0.220 8.408 ( 0.125 0.000 -0.182) 0.220 8.610 ( -1.880 0.000 2.139) 2.847 8.610 ( 1.880 0.000 2.139) 2.847 9.081 ( -1.650 0.000 2.539) 3.028 9.081 ( 1.650 0.000 2.539) 3.028 ======================= Grid point 98 (33/84) ======================= q-point: ( 0.00 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 0.000 20.243 14.668) 24.999 0.750 ( 0.000 18.498 18.365) 26.066 1.272 ( 0.000 28.165 31.166) 42.008 1.676 ( 0.000 6.991 -8.586) 11.072 1.685 ( 0.000 4.185 -7.724) 8.785 2.062 ( 0.000 0.826 2.820) 2.939 2.285 ( 0.000 2.578 5.066) 5.684 2.311 ( 0.000 3.362 3.698) 4.997 2.369 ( 0.000 0.405 -3.113) 3.140 2.410 ( 0.000 5.347 5.715) 7.826 2.422 ( 0.000 2.291 -1.672) 2.836 2.497 ( 0.000 3.870 -2.227) 4.465 2.561 ( 0.000 -0.705 4.971) 5.021 2.680 ( 0.000 2.827 -2.619) 3.854 2.738 ( 0.000 2.443 -0.461) 2.486 2.752 ( 0.000 -0.972 -1.884) 2.120 2.762 ( 0.000 4.234 0.921) 4.333 2.902 ( 0.000 2.277 -2.259) 3.207 2.913 ( 0.000 4.583 -0.022) 4.583 2.921 ( 0.000 4.544 0.071) 4.545 3.036 ( 0.000 5.984 -1.942) 6.291 3.129 ( 0.000 -1.118 1.041) 1.527 3.169 ( 0.000 -1.016 0.794) 1.290 3.252 ( 0.000 0.849 -2.628) 2.762 3.252 ( 0.000 1.972 -1.731) 2.624 3.287 ( 0.000 0.745 -2.142) 2.268 3.401 ( 0.000 4.150 -2.791) 5.001 3.503 ( 0.000 2.141 -12.420) 12.603 3.593 ( 0.000 -0.540 0.423) 0.686 3.778 ( 0.000 -0.676 0.145) 0.692 3.799 ( 0.000 0.485 2.839) 2.880 3.851 ( 0.000 -1.373 0.069) 1.374 4.139 ( 0.000 0.634 0.310) 0.706 4.206 ( 0.000 -0.505 -2.303) 2.357 4.275 ( 0.000 -1.878 -2.594) 3.203 4.291 ( 0.000 -1.976 -0.467) 2.031 5.343 ( 0.000 3.676 1.848) 4.115 5.414 ( 0.000 3.096 0.500) 3.136 5.600 ( 0.000 14.412 -0.801) 14.435 5.813 ( 0.000 27.564 -20.518) 34.362 6.015 ( 0.000 -0.883 3.609) 3.715 6.193 ( 0.000 -0.491 -0.009) 0.491 6.424 ( 0.000 4.458 0.538) 4.490 6.500 ( 0.000 4.248 -1.142) 4.398 6.960 ( 0.000 0.647 0.379) 0.750 7.046 ( 0.000 4.351 10.567) 11.428 7.130 ( 0.000 -3.508 -5.296) 6.352 7.479 ( 0.000 -15.678 19.721) 25.193 7.699 ( 0.000 -1.301 7.835) 7.942 7.827 ( 0.000 -2.482 1.081) 2.707 8.016 ( 0.000 5.961 0.756) 6.009 8.058 ( 0.000 -0.359 -9.235) 9.242 8.302 ( 0.000 -3.120 -4.890) 5.801 8.347 ( 0.000 6.270 -4.372) 7.643 8.455 ( 0.000 -0.558 1.483) 1.584 8.501 ( 0.000 6.493 -1.103) 6.586 8.510 ( 0.000 6.962 -0.471) 6.978 8.602 ( 0.000 0.258 0.911) 0.947 9.028 ( 0.000 -1.684 2.847) 3.308 9.137 ( 0.000 -2.188 1.158) 2.476 ======================= Grid point 99 (34/84) ======================= q-point: ( 0.17 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 7.099 13.575 14.982) 21.427 0.900 ( 12.688 13.870 17.339) 25.573 1.527 ( 21.946 25.565 21.358) 39.892 1.691 ( 1.817 4.090 -7.561) 8.786 1.723 ( 3.864 6.329 -6.111) 9.609 1.959 ( -9.105 2.033 1.859) 9.513 2.120 ( -12.580 2.494 1.512) 12.913 2.228 ( -6.788 1.295 2.816) 7.462 2.302 ( -7.104 4.259 1.761) 8.468 2.469 ( 3.215 1.727 1.035) 3.793 2.494 ( 3.560 4.417 0.038) 5.673 2.522 ( 1.488 1.205 1.552) 2.465 2.552 ( 0.648 1.696 2.669) 3.228 2.718 ( 2.471 2.890 -0.842) 3.894 2.774 ( 3.297 -1.076 -0.906) 3.584 2.787 ( 4.597 3.426 -0.121) 5.735 2.795 ( 3.119 2.239 0.057) 3.839 2.880 ( -1.929 2.408 0.113) 3.088 2.923 ( 1.044 4.929 -0.115) 5.040 2.934 ( 0.228 5.316 -0.307) 5.329 3.032 ( -0.431 5.650 -1.644) 5.901 3.107 ( -2.128 -0.113 0.441) 2.177 3.148 ( -4.822 1.508 -0.343) 5.064 3.174 ( -0.347 -0.825 1.106) 1.423 3.280 ( 0.990 -0.918 -2.801) 3.109 3.366 ( 3.104 0.482 -2.987) 4.334 3.390 ( -0.198 4.318 -1.398) 4.543 3.479 ( -5.240 1.094 -3.411) 6.347 3.570 ( 0.914 1.827 -11.361) 11.544 3.731 ( -4.911 0.621 -2.198) 5.416 3.778 ( 0.033 -0.814 -0.499) 0.955 3.902 ( 2.997 -1.358 -0.262) 3.301 4.186 ( 3.265 -1.056 0.968) 3.565 4.205 ( -0.459 -0.712 -1.331) 1.578 4.259 ( -0.003 -1.270 -1.202) 1.749 4.311 ( 0.935 -2.109 -0.114) 2.310 5.402 ( 4.825 2.967 0.873) 5.731 5.451 ( 3.640 3.379 0.395) 4.982 5.604 ( 0.596 14.079 -0.413) 14.098 5.875 ( 5.495 20.406 -19.753) 28.927 6.037 ( 1.846 -1.045 1.720) 2.731 6.181 ( -0.313 -0.384 -1.373) 1.459 6.427 ( 0.296 4.553 0.421) 4.582 6.492 ( -0.793 4.531 -1.052) 4.719 6.888 ( -6.955 0.978 0.785) 7.067 6.991 ( -5.473 1.903 2.239) 6.212 7.146 ( 1.320 -1.742 3.274) 3.936 7.408 ( -6.843 -12.032 23.505) 27.278 7.694 ( -0.133 0.178 5.632) 5.636 7.812 ( -1.568 -2.615 1.334) 3.328 8.016 ( 0.349 5.133 -1.094) 5.260 8.085 ( 2.109 1.925 -6.543) 7.139 8.253 ( -6.308 8.101 -2.765) 10.633 8.291 ( -1.105 -2.448 -6.079) 6.646 8.464 ( 0.782 1.054 1.928) 2.332 8.503 ( -0.588 7.513 -0.358) 7.545 8.525 ( 1.979 4.902 -0.780) 5.344 8.613 ( 0.783 0.380 0.671) 1.099 9.033 ( 0.409 -1.781 2.910) 3.436 9.126 ( -1.163 -2.084 1.328) 2.731 ======================= Grid point 100 (35/84) ======================= q-point: ( 0.33 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 18.786 4.086 8.051) 20.843 1.176 ( 16.432 7.214 13.811) 22.645 1.639 ( -11.162 6.710 7.632) 15.095 1.770 ( -5.524 -0.752 -5.167) 7.601 1.804 ( 4.612 4.624 -7.312) 9.804 1.898 ( -2.140 6.825 -3.105) 7.798 2.024 ( 14.834 15.014 15.148) 25.979 2.094 ( -3.673 4.368 -0.694) 5.749 2.159 ( -7.339 4.436 -0.722) 8.606 2.475 ( -1.346 0.959 3.402) 3.783 2.505 ( -0.185 0.118 4.733) 4.738 2.574 ( 2.933 4.752 0.486) 5.606 2.590 ( 1.649 4.702 -0.518) 5.009 2.763 ( 2.427 3.032 0.587) 3.928 2.774 ( -7.540 3.878 3.188) 9.058 2.845 ( 1.282 4.268 1.609) 4.738 2.862 ( 4.614 -0.249 0.334) 4.633 2.900 ( 3.226 3.111 0.728) 4.540 2.916 ( 0.740 4.723 0.871) 4.859 2.953 ( 2.089 5.509 -0.350) 5.902 3.017 ( -1.302 5.344 -0.349) 5.511 3.060 ( -1.588 -0.016 -0.986) 1.870 3.112 ( 0.181 0.304 -0.990) 1.051 3.161 ( -2.479 -2.717 -0.035) 3.679 3.267 ( -2.054 -1.353 -1.041) 2.671 3.310 ( -7.145 2.119 1.016) 7.521 3.383 ( -0.606 5.179 -1.509) 5.428 3.417 ( -1.050 1.890 -1.625) 2.705 3.614 ( 2.858 0.541 -12.344) 12.682 3.672 ( -1.112 0.619 -9.480) 9.565 3.789 ( 1.690 -0.820 -3.426) 3.907 3.917 ( -1.836 -1.349 -4.774) 5.290 4.197 ( 0.465 -0.721 -0.300) 0.908 4.222 ( 0.377 -1.020 2.172) 2.429 4.282 ( 1.856 -1.375 1.493) 2.750 4.319 ( -0.013 -1.863 1.349) 2.300 5.475 ( 2.953 5.889 0.343) 6.597 5.514 ( 1.869 5.617 -0.295) 5.927 5.645 ( 4.917 11.075 1.022) 12.161 5.904 ( -4.458 9.078 -5.294) 11.415 6.097 ( 6.189 -0.235 -5.415) 8.227 6.218 ( 3.017 -0.991 -10.299) 10.778 6.438 ( 0.965 5.176 0.309) 5.274 6.474 ( -1.059 5.164 -0.687) 5.316 6.756 ( -5.780 0.701 1.325) 5.972 6.862 ( -8.011 0.469 -2.840) 8.512 7.174 ( 1.733 -1.084 10.543) 10.739 7.284 ( -5.546 -4.920 22.191) 23.397 7.701 ( 0.907 -0.455 4.083) 4.207 7.773 ( -2.465 -2.513 2.081) 4.089 8.032 ( 1.332 5.679 -1.417) 6.003 8.098 ( -1.352 7.586 -0.682) 7.736 8.197 ( 0.499 1.834 -8.696) 8.901 8.265 ( -1.753 -0.467 -7.920) 8.125 8.476 ( 0.549 4.236 1.429) 4.505 8.493 ( -0.509 7.309 0.022) 7.327 8.567 ( 2.461 1.807 0.747) 3.143 8.621 ( -0.073 0.146 1.211) 1.222 9.043 ( 0.806 -1.602 2.770) 3.300 9.097 ( -1.799 -1.840 1.744) 3.108 ======================= Grid point 101 (36/84) ======================= q-point: (-0.50 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( -15.159 2.905 6.141) 16.611 1.323 ( 15.159 2.905 6.141) 16.611 1.519 ( -14.087 2.516 7.444) 16.130 1.519 ( 14.087 2.516 7.444) 16.130 1.926 ( -7.961 2.513 -5.665) 10.089 1.926 ( 7.961 2.513 -5.665) 10.089 1.998 ( -8.071 6.640 -3.449) 11.006 1.998 ( 8.071 6.640 -3.449) 11.006 2.395 ( -11.283 8.411 5.931) 15.272 2.395 ( 11.283 8.411 5.931) 15.272 2.547 ( -6.312 3.517 4.330) 8.424 2.547 ( 6.312 3.517 4.330) 8.424 2.622 ( -3.006 5.502 3.182) 7.031 2.622 ( 3.006 5.502 3.182) 7.031 2.816 ( -2.791 3.089 1.043) 4.292 2.816 ( 2.791 3.089 1.043) 4.292 2.918 ( -1.606 4.340 1.378) 4.829 2.918 ( 1.606 4.340 1.378) 4.829 2.982 ( -2.055 5.283 0.273) 5.675 2.982 ( 2.055 5.283 0.273) 5.675 3.023 ( -7.467 -1.108 0.496) 7.565 3.023 ( 7.467 -1.108 0.496) 7.565 3.099 ( -1.779 -0.480 -2.609) 3.194 3.099 ( 1.779 -0.480 -2.609) 3.194 3.247 ( -1.080 -0.429 0.483) 1.258 3.247 ( 1.080 -0.429 0.483) 1.258 3.388 ( -1.214 4.268 -1.419) 4.659 3.388 ( 1.214 4.268 -1.419) 4.659 3.656 ( -1.481 -0.102 -10.131) 10.239 3.656 ( 1.481 -0.102 -10.131) 10.239 3.850 ( -4.473 -0.809 -6.984) 8.333 3.850 ( 4.473 -0.809 -6.984) 8.333 4.214 ( -0.976 -0.824 1.351) 1.859 4.214 ( 0.976 -0.824 1.351) 1.859 4.310 ( -1.056 -1.555 2.366) 3.022 4.310 ( 1.056 -1.555 2.366) 3.022 5.514 ( -1.309 7.590 -0.176) 7.704 5.514 ( 1.309 7.590 -0.176) 7.704 5.774 ( -8.097 7.853 0.959) 11.320 5.774 ( 8.097 7.853 0.959) 11.320 6.212 ( -4.376 -1.886 -10.170) 11.231 6.212 ( 4.376 -1.886 -10.170) 11.231 6.457 ( -0.902 5.772 0.008) 5.842 6.457 ( 0.902 5.772 0.008) 5.842 6.736 ( -4.127 0.369 -1.638) 4.455 6.736 ( 4.127 0.369 -1.638) 4.455 7.212 ( -2.656 -1.782 16.354) 16.664 7.212 ( 2.656 -1.782 16.354) 16.664 7.729 ( -2.132 -1.746 3.115) 4.159 7.729 ( 2.132 -1.746 3.115) 4.159 8.063 ( -1.946 7.156 -0.600) 7.440 8.063 ( 1.946 7.156 -0.600) 7.440 8.229 ( -2.117 0.324 -9.477) 9.716 8.229 ( 2.117 0.324 -9.477) 9.716 8.485 ( -0.396 6.289 0.654) 6.335 8.485 ( 0.396 6.289 0.654) 6.335 8.606 ( -1.583 0.275 1.517) 2.210 8.606 ( 1.583 0.275 1.517) 2.210 9.065 ( -1.584 -1.600 2.278) 3.203 9.065 ( 1.584 -1.600 2.278) 3.203 ======================= Grid point 105 (37/84) ======================= q-point: ( 0.00 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 0.000 19.117 12.645) 22.921 1.144 ( 0.000 22.129 7.067) 23.230 1.737 ( 0.000 10.407 -3.442) 10.961 1.826 ( 0.000 7.489 -5.539) 9.315 1.954 ( 0.000 28.663 13.316) 31.605 2.096 ( 0.000 2.962 1.117) 3.165 2.318 ( 0.000 2.382 8.062) 8.407 2.379 ( 0.000 0.715 -4.690) 4.744 2.403 ( 0.000 3.560 2.994) 4.652 2.481 ( 0.000 2.884 -0.009) 2.884 2.527 ( 0.000 5.989 2.266) 6.403 2.573 ( 0.000 4.128 -3.348) 5.314 2.580 ( 0.000 4.200 5.922) 7.260 2.744 ( 0.000 0.043 -2.381) 2.382 2.757 ( 0.000 4.215 -2.702) 5.007 2.766 ( 0.000 1.235 -2.360) 2.664 2.857 ( 0.000 3.803 -2.898) 4.781 2.973 ( 0.000 4.304 3.269) 5.405 3.012 ( 0.000 3.814 0.680) 3.874 3.015 ( 0.000 5.018 -0.058) 5.018 3.100 ( 0.000 -0.926 0.345) 0.989 3.161 ( 0.000 0.663 0.555) 0.865 3.177 ( 0.000 7.317 -0.913) 7.373 3.294 ( 0.000 4.367 -2.119) 4.854 3.298 ( 0.000 0.527 -0.944) 1.081 3.331 ( 0.000 5.899 -2.747) 6.507 3.467 ( 0.000 2.515 -2.132) 3.297 3.548 ( 0.000 0.789 -0.993) 1.268 3.602 ( 0.000 3.179 -9.024) 9.567 3.760 ( 0.000 -0.995 -1.228) 1.581 3.819 ( 0.000 1.880 2.467) 3.102 3.863 ( 0.000 2.430 0.640) 2.513 4.165 ( 0.000 2.296 -0.468) 2.343 4.188 ( 0.000 -1.832 -1.342) 2.271 4.231 ( 0.000 -2.360 -1.287) 2.688 4.255 ( 0.000 -0.845 -0.481) 0.972 5.449 ( 0.000 7.344 1.628) 7.522 5.508 ( 0.000 6.840 0.342) 6.849 5.956 ( 0.000 16.074 1.411) 16.136 6.007 ( 0.000 5.214 1.719) 5.490 6.166 ( 0.000 0.983 -1.671) 1.939 6.283 ( 0.000 17.626 -15.857) 23.709 6.525 ( 0.000 5.049 -0.397) 5.065 6.599 ( 0.000 5.566 -2.725) 6.197 6.990 ( 0.000 3.210 1.255) 3.447 7.073 ( 0.000 -1.060 -1.795) 2.084 7.176 ( 0.000 8.753 8.763) 12.386 7.310 ( 0.000 -2.334 20.857) 20.987 7.728 ( 0.000 3.306 3.356) 4.711 7.779 ( 0.000 -2.511 0.252) 2.524 8.025 ( 0.000 -2.842 -6.887) 7.451 8.141 ( 0.000 6.111 -0.450) 6.128 8.253 ( 0.000 -1.947 -5.229) 5.580 8.391 ( 0.000 -0.858 -4.097) 4.186 8.518 ( 0.000 7.398 0.693) 7.431 8.565 ( 0.000 1.232 1.725) 2.120 8.699 ( 0.000 11.140 -0.372) 11.147 8.704 ( 0.000 9.580 -0.159) 9.581 8.984 ( 0.000 -2.644 2.148) 3.407 9.076 ( 0.000 -4.087 0.843) 4.173 ======================= Grid point 106 (38/84) ======================= q-point: ( 0.17 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.068 ( -2.005 19.791 9.214) 21.923 1.209 ( 7.447 17.688 12.695) 23.011 1.786 ( 2.877 6.842 -7.234) 10.364 1.852 ( 2.212 6.336 -4.371) 8.009 2.007 ( -8.719 5.945 -0.512) 10.565 2.102 ( 12.709 24.001 11.707) 29.574 2.178 ( -9.715 4.528 1.186) 10.783 2.261 ( -6.378 2.244 5.457) 8.689 2.407 ( -4.024 6.892 -0.062) 7.981 2.519 ( -0.127 0.498 3.233) 3.274 2.532 ( 0.413 4.461 3.501) 5.686 2.589 ( 2.257 1.886 0.696) 3.022 2.604 ( 3.664 5.175 -1.181) 6.450 2.762 ( 1.980 0.735 -1.437) 2.555 2.810 ( 4.024 1.719 -2.488) 5.034 2.814 ( 4.732 5.007 -2.886) 7.469 2.888 ( 3.151 3.440 -2.123) 5.126 2.943 ( -1.502 3.438 2.856) 4.716 3.021 ( 0.724 3.538 0.009) 3.611 3.048 ( 2.379 5.812 1.712) 6.509 3.104 ( 0.169 1.262 0.160) 1.283 3.152 ( -0.691 2.033 0.794) 2.290 3.177 ( -0.381 5.546 -1.221) 5.691 3.226 ( -4.873 5.186 -0.272) 7.122 3.289 ( -1.068 3.072 -1.752) 3.694 3.381 ( 2.308 1.597 -2.482) 3.747 3.463 ( -0.246 2.788 -2.128) 3.516 3.520 ( -2.699 2.693 -0.412) 3.835 3.611 ( 0.777 2.514 -8.850) 9.233 3.759 ( -0.585 -1.018 -0.303) 1.212 3.765 ( -3.658 3.164 -2.143) 5.291 3.890 ( 1.404 0.352 -0.417) 1.507 4.180 ( 0.263 -0.387 -1.590) 1.658 4.187 ( 0.777 -0.149 1.101) 1.356 4.232 ( 0.632 -1.695 -0.785) 1.972 4.270 ( 1.037 -1.185 0.176) 1.584 5.496 ( 4.768 6.708 1.106) 8.303 5.553 ( 4.480 7.163 0.189) 8.451 5.949 ( -1.188 19.665 0.512) 19.707 6.013 ( 1.260 -0.799 1.871) 2.393 6.139 ( -2.847 1.642 -0.487) 3.322 6.289 ( 0.293 15.497 -15.869) 22.182 6.532 ( 0.935 5.729 -0.367) 5.816 6.600 ( 0.126 5.994 -2.390) 6.454 6.928 ( -6.203 3.893 0.904) 7.379 7.009 ( -6.149 0.600 -2.090) 6.523 7.188 ( 0.992 6.735 9.988) 12.087 7.291 ( -1.753 -0.567 19.859) 19.944 7.723 ( -0.682 2.700 3.240) 4.272 7.766 ( -1.300 -2.168 0.521) 2.581 8.047 ( 2.228 -1.598 -7.450) 7.939 8.165 ( 2.521 5.815 -0.697) 6.375 8.242 ( -1.306 -1.451 -6.237) 6.535 8.381 ( -1.176 1.852 -4.137) 4.682 8.500 ( -0.765 5.876 2.695) 6.510 8.574 ( 0.611 1.089 2.107) 2.449 8.689 ( -0.809 10.605 -0.426) 10.644 8.715 ( 0.598 8.980 -0.736) 9.030 8.991 ( 0.687 -2.266 2.061) 3.139 9.068 ( -0.762 -3.725 0.954) 3.920 ======================= Grid point 107 (39/84) ======================= q-point: ( 0.33 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 10.304 11.776 8.489) 17.802 1.385 ( 10.708 13.483 11.046) 20.457 1.752 ( -15.125 2.369 0.334) 15.313 1.800 ( -4.776 7.045 3.129) 9.068 1.899 ( 1.493 5.038 -7.785) 9.392 2.049 ( 1.156 8.208 -2.772) 8.740 2.125 ( -7.789 2.728 0.965) 8.309 2.262 ( -5.219 5.450 -1.180) 7.638 2.445 ( 9.497 16.720 5.910) 20.117 2.514 ( -1.316 3.478 4.211) 5.617 2.532 ( 5.433 6.563 5.983) 10.411 2.643 ( 2.906 0.676 0.789) 3.086 2.670 ( 2.602 4.502 0.257) 5.206 2.804 ( 1.404 0.329 -1.209) 1.882 2.838 ( -0.062 2.772 -1.384) 3.099 2.908 ( 4.519 6.385 -2.170) 8.118 2.947 ( 3.613 3.722 -0.227) 5.192 2.982 ( 4.684 4.713 1.201) 6.752 3.043 ( 1.554 2.801 -0.110) 3.205 3.068 ( -1.403 5.125 1.800) 5.610 3.100 ( 0.566 5.917 0.152) 5.946 3.127 ( -4.571 6.201 0.619) 7.729 3.148 ( -0.966 4.085 1.194) 4.365 3.164 ( -1.399 4.419 -1.618) 4.909 3.252 ( -2.298 1.339 -0.605) 2.727 3.351 ( -6.345 2.510 1.674) 7.026 3.465 ( 0.552 2.767 -1.918) 3.412 3.482 ( -0.817 4.680 -1.811) 5.084 3.626 ( 1.175 0.799 -6.354) 6.511 3.698 ( -2.504 1.751 -4.858) 5.739 3.776 ( 2.034 0.124 -5.092) 5.484 3.888 ( -1.820 -1.344 -3.628) 4.276 4.181 ( 0.610 -0.690 -0.668) 1.138 4.203 ( 0.200 -0.632 1.043) 1.236 4.254 ( 1.578 -1.548 1.442) 2.639 4.284 ( 0.363 -1.032 1.179) 1.608 5.601 ( 5.930 7.185 0.498) 9.330 5.649 ( 5.030 8.602 -0.103) 9.965 5.919 ( -1.291 14.275 0.658) 14.348 6.029 ( -2.806 2.353 -0.351) 3.678 6.100 ( 2.025 -0.185 0.702) 2.151 6.273 ( -2.614 7.942 -12.952) 15.417 6.566 ( 2.842 7.623 -0.110) 8.137 6.606 ( 0.564 7.954 -1.569) 8.126 6.804 ( -5.873 5.476 -0.713) 8.061 6.876 ( -7.671 1.876 -3.281) 8.551 7.207 ( 1.132 5.095 12.636) 13.672 7.257 ( -1.698 2.435 17.114) 17.369 7.708 ( -0.631 1.228 2.803) 3.125 7.736 ( -1.791 -1.391 1.141) 2.538 8.096 ( 2.882 0.593 -7.768) 8.307 8.203 ( -2.595 1.125 -5.363) 6.063 8.226 ( 3.677 4.669 -3.932) 7.126 8.348 ( -2.348 5.751 -3.857) 7.312 8.511 ( 1.771 2.025 4.313) 5.083 8.577 ( -0.578 0.831 3.395) 3.542 8.680 ( 0.102 9.331 -0.848) 9.370 8.714 ( -0.686 8.340 -1.025) 8.431 9.007 ( 1.020 -1.697 1.796) 2.673 9.050 ( -1.179 -2.785 1.194) 3.251 ======================= Grid point 108 (40/84) ======================= q-point: (-0.50 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( -15.210 5.272 5.444) 16.994 1.399 ( 15.210 5.272 5.444) 16.994 1.635 ( -9.481 9.158 6.980) 14.916 1.635 ( 9.481 9.158 6.980) 14.916 1.988 ( -6.738 3.824 -4.897) 9.166 1.988 ( 6.738 3.824 -4.897) 9.166 2.140 ( -6.724 7.364 -2.552) 10.293 2.140 ( 6.724 7.364 -2.552) 10.293 2.492 ( -0.935 2.690 4.589) 5.401 2.492 ( 0.935 2.690 4.589) 5.401 2.671 ( -1.477 3.376 0.479) 3.716 2.671 ( 1.477 3.376 0.479) 3.716 2.740 ( -6.737 6.718 1.163) 9.585 2.740 ( 6.737 6.718 1.163) 9.585 2.912 ( -5.146 7.309 1.012) 8.996 2.912 ( 5.146 7.309 1.012) 8.996 3.016 ( -2.119 5.765 1.559) 6.337 3.016 ( 2.119 5.765 1.559) 6.337 3.054 ( -1.928 5.000 -0.682) 5.402 3.054 ( 1.928 5.000 -0.682) 5.402 3.087 ( -2.615 2.867 -0.733) 3.949 3.087 ( 2.615 2.867 -0.733) 3.949 3.139 ( -2.938 6.816 0.218) 7.425 3.139 ( 2.938 6.816 0.218) 7.425 3.244 ( -2.731 0.722 2.090) 3.514 3.244 ( 2.731 0.722 2.090) 3.514 3.473 ( -0.388 4.137 -2.087) 4.650 3.473 ( 0.388 4.137 -2.087) 4.650 3.659 ( -2.067 0.434 -5.543) 5.932 3.659 ( 2.067 0.434 -5.543) 5.932 3.833 ( -3.660 -0.771 -6.030) 7.096 3.833 ( 3.660 -0.771 -6.030) 7.096 4.197 ( -0.772 -0.768 0.345) 1.142 4.197 ( 0.772 -0.768 0.345) 1.142 4.279 ( -0.917 -1.257 1.997) 2.531 4.279 ( 0.917 -1.257 1.997) 2.531 5.684 ( -2.049 9.735 0.102) 9.949 5.684 ( 2.049 9.735 0.102) 9.949 5.943 ( -4.265 6.888 0.754) 8.137 5.943 ( 4.265 6.888 0.754) 8.137 6.190 ( -5.829 0.705 -5.631) 8.135 6.190 ( 5.829 0.705 -5.631) 8.135 6.612 ( -0.870 9.860 0.082) 9.899 6.612 ( 0.870 9.860 0.082) 9.899 6.765 ( -2.775 3.696 -3.953) 6.082 6.765 ( 2.775 3.696 -3.953) 6.082 7.230 ( -1.348 4.101 14.744) 15.363 7.230 ( 1.348 4.101 14.744) 15.363 7.709 ( -0.882 -0.267 1.997) 2.200 7.709 ( 0.882 -0.267 1.997) 2.200 8.150 ( -2.950 1.453 -7.371) 8.072 8.150 ( 2.950 1.453 -7.371) 8.072 8.295 ( -3.442 5.830 -3.553) 7.646 8.295 ( 3.442 5.830 -3.553) 7.646 8.550 ( -2.088 1.027 4.374) 4.954 8.550 ( 2.088 1.027 4.374) 4.954 8.694 ( -1.227 8.191 -1.050) 8.348 8.694 ( 1.227 8.191 -1.050) 8.348 9.028 ( -1.211 -1.863 1.475) 2.667 9.028 ( 1.211 -1.863 1.475) 2.667 ======================= Grid point 112 (41/84) ======================= q-point: ( 0.00 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 0.000 18.354 5.953) 19.295 1.547 ( 0.000 19.174 3.200) 19.439 1.915 ( 0.000 9.598 -4.177) 10.467 1.946 ( 0.000 4.905 -3.236) 5.876 2.148 ( 0.000 3.117 0.245) 3.126 2.349 ( 0.000 6.344 9.382) 11.325 2.392 ( 0.000 2.660 1.669) 3.140 2.395 ( 0.000 0.916 -5.748) 5.821 2.494 ( 0.000 8.676 5.634) 10.345 2.516 ( 0.000 0.792 -0.908) 1.205 2.613 ( 0.000 3.541 3.409) 4.915 2.652 ( 0.000 3.536 -2.488) 4.324 2.755 ( 0.000 1.210 -1.220) 1.718 2.783 ( 0.000 0.674 -1.788) 1.911 2.791 ( 0.000 16.525 4.486) 17.123 2.826 ( 0.000 3.031 -1.839) 3.545 2.908 ( 0.000 1.642 -4.383) 4.681 3.023 ( 0.000 0.832 5.092) 5.159 3.040 ( 0.000 -0.557 0.174) 0.584 3.082 ( 0.000 1.926 -0.436) 1.975 3.115 ( 0.000 3.805 1.283) 4.016 3.205 ( 0.000 3.554 -0.526) 3.592 3.305 ( 0.000 5.730 -1.044) 5.824 3.309 ( 0.000 0.665 0.137) 0.679 3.407 ( 0.000 5.422 -0.954) 5.505 3.455 ( 0.000 5.824 -2.594) 6.376 3.498 ( 0.000 1.006 -0.663) 1.205 3.527 ( 0.000 -1.858 1.321) 2.280 3.702 ( 0.000 5.470 -6.378) 8.402 3.743 ( 0.000 -0.774 -1.915) 2.065 3.887 ( 0.000 5.626 -0.342) 5.636 3.931 ( 0.000 3.809 -0.046) 3.809 4.145 ( 0.000 -1.353 0.918) 1.635 4.202 ( 0.000 0.060 0.346) 0.351 4.231 ( 0.000 4.331 -1.002) 4.446 4.271 ( 0.000 2.082 -0.976) 2.300 5.623 ( 0.000 10.440 1.353) 10.527 5.679 ( 0.000 10.605 -0.041) 10.605 5.979 ( 0.000 -0.170 2.968) 2.972 6.161 ( 0.000 -0.487 -0.639) 0.804 6.415 ( 0.000 22.292 -0.308) 22.295 6.515 ( 0.000 4.047 -5.427) 6.770 6.597 ( 0.000 2.607 -1.047) 2.810 6.746 ( 0.000 11.048 -7.124) 13.145 7.099 ( 0.000 7.895 1.767) 8.091 7.130 ( 0.000 7.029 0.719) 7.065 7.341 ( 0.000 4.470 13.095) 13.837 7.371 ( 0.000 11.049 6.472) 12.805 7.726 ( 0.000 -3.076 -0.288) 3.089 7.812 ( 0.000 4.648 2.718) 5.384 7.954 ( 0.000 -3.930 -4.163) 5.724 8.219 ( 0.000 -1.656 -1.912) 2.529 8.230 ( 0.000 3.015 -5.056) 5.887 8.381 ( 0.000 0.301 -4.668) 4.678 8.622 ( 0.000 4.448 4.469) 6.306 8.682 ( 0.000 8.940 0.859) 8.982 8.901 ( 0.000 9.254 -0.147) 9.256 8.912 ( 0.000 9.893 -0.484) 9.905 8.942 ( 0.000 -0.268 0.386) 0.470 8.985 ( 0.000 -4.453 0.365) 4.468 ======================= Grid point 113 (42/84) ======================= q-point: ( 0.17 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( -4.609 18.109 4.755) 19.282 1.559 ( 3.919 17.894 6.900) 19.575 1.930 ( -1.016 5.660 -3.797) 6.891 1.956 ( 1.400 6.813 -3.808) 7.929 2.098 ( -6.010 4.561 -1.115) 7.626 2.242 ( -7.513 3.892 -2.112) 8.720 2.310 ( -5.437 3.410 7.172) 9.624 2.392 ( -0.577 4.407 0.636) 4.490 2.528 ( 0.418 1.068 2.935) 3.151 2.585 ( 4.196 5.110 2.529) 7.079 2.592 ( 0.135 0.531 -0.242) 0.599 2.690 ( 1.276 6.343 -1.849) 6.730 2.745 ( 1.234 7.048 1.055) 7.232 2.782 ( 1.049 3.975 -0.968) 4.224 2.850 ( 5.993 3.125 0.133) 6.760 2.897 ( 3.996 3.323 -1.228) 5.340 2.946 ( 3.472 3.508 -3.617) 6.119 2.988 ( 0.470 2.554 4.489) 5.186 3.052 ( 0.103 1.025 -0.167) 1.043 3.118 ( 3.454 1.243 2.225) 4.293 3.157 ( 2.645 4.452 1.049) 5.283 3.195 ( -0.596 3.525 -0.655) 3.634 3.291 ( -1.152 4.385 -0.473) 4.559 3.308 ( -0.782 3.332 -1.064) 3.584 3.391 ( -1.807 5.244 0.142) 5.548 3.439 ( -0.726 3.455 -1.950) 4.033 3.504 ( 0.651 1.776 -1.219) 2.251 3.545 ( 1.127 0.172 1.168) 1.632 3.687 ( -1.368 4.798 -5.355) 7.319 3.742 ( -0.649 -0.418 -0.867) 1.161 3.860 ( -2.323 6.665 -2.516) 7.494 3.918 ( -1.512 2.276 -0.709) 2.823 4.159 ( 1.251 -0.354 0.609) 1.436 4.203 ( 0.249 -0.240 0.374) 0.509 4.227 ( -0.302 3.451 -0.385) 3.486 4.281 ( 0.832 1.886 -0.619) 2.152 5.656 ( 3.553 9.539 1.188) 10.248 5.725 ( 4.905 10.419 -0.345) 11.521 5.993 ( 1.398 -0.320 2.395) 2.792 6.144 ( -1.793 0.254 -0.365) 1.847 6.303 ( -8.368 12.788 0.310) 15.285 6.522 ( -3.185 6.775 -6.263) 9.761 6.649 ( 5.115 7.815 -1.794) 9.511 6.744 ( 0.598 10.440 -4.102) 11.233 7.050 ( -4.405 8.161 0.526) 9.289 7.091 ( -4.234 8.529 -0.107) 9.523 7.346 ( 0.264 5.714 12.399) 13.655 7.366 ( -0.220 10.351 7.679) 12.890 7.722 ( -0.432 -2.341 -0.029) 2.381 7.793 ( -2.039 3.724 2.847) 5.112 8.001 ( 4.552 -2.537 -5.055) 7.260 8.221 ( -0.344 -0.481 -7.741) 7.764 8.250 ( 2.456 2.155 0.039) 3.268 8.381 ( 0.032 -0.112 -4.051) 4.052 8.618 ( -0.513 4.421 4.713) 6.482 8.667 ( -1.376 8.568 1.820) 8.866 8.869 ( -2.593 5.931 -0.607) 6.501 8.886 ( -1.526 6.370 -0.528) 6.571 8.979 ( 2.304 3.282 0.233) 4.016 9.001 ( 1.371 -1.020 0.421) 1.760 ======================= Grid point 114 (43/84) ======================= q-point: ( 0.33 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 2.397 14.609 6.456) 16.150 1.664 ( 5.435 14.490 6.378) 16.738 1.797 ( -10.733 3.490 1.034) 11.333 1.974 ( -5.616 9.056 0.929) 10.696 2.002 ( 2.175 6.054 -6.503) 9.147 2.183 ( -4.987 4.339 2.736) 7.154 2.202 ( -0.073 6.570 -2.416) 7.001 2.353 ( -3.778 3.959 -1.158) 5.594 2.527 ( 0.105 1.827 3.578) 4.018 2.579 ( -2.207 3.229 3.300) 5.117 2.631 ( 2.743 -1.333 -0.241) 3.060 2.708 ( 0.229 2.818 -0.034) 2.828 2.791 ( 0.298 1.371 -1.111) 1.790 2.810 ( 1.912 2.579 -3.627) 4.844 2.926 ( 3.818 3.950 2.600) 6.078 2.998 ( 5.915 -0.077 0.078) 5.916 3.006 ( 4.421 2.771 -3.753) 6.427 3.063 ( 2.902 6.338 -0.011) 6.971 3.090 ( 5.697 4.592 2.065) 7.603 3.143 ( -1.424 3.145 -0.885) 3.564 3.178 ( 1.716 3.492 1.989) 4.370 3.226 ( 2.614 5.769 1.122) 6.432 3.269 ( -1.122 5.230 -0.137) 5.351 3.275 ( -2.201 5.380 -0.139) 5.815 3.348 ( -2.620 5.955 1.901) 6.778 3.426 ( -2.234 4.591 -0.444) 5.125 3.517 ( 0.799 2.333 -1.027) 2.672 3.552 ( -0.371 2.155 0.781) 2.322 3.665 ( -0.488 4.243 -3.498) 5.520 3.712 ( -2.266 0.133 -0.264) 2.286 3.829 ( -0.692 5.269 -5.454) 7.615 3.878 ( -2.565 0.759 -2.267) 3.507 4.181 ( 1.081 1.049 -0.220) 1.522 4.208 ( -0.225 1.194 -0.533) 1.326 4.234 ( 1.528 0.223 1.631) 2.246 4.289 ( -0.241 1.208 0.017) 1.232 5.750 ( 6.579 7.892 0.903) 10.314 5.843 ( 7.104 10.836 -0.823) 12.983 6.010 ( -0.869 -0.298 -0.037) 0.919 6.097 ( -3.842 1.646 -0.282) 4.190 6.171 ( -3.331 7.108 2.164) 8.142 6.399 ( -9.193 3.453 -3.998) 10.603 6.737 ( 4.450 10.564 -1.503) 11.561 6.790 ( 3.754 11.415 -2.317) 12.238 6.963 ( -4.831 9.146 -1.853) 10.508 6.996 ( -5.330 11.377 -2.161) 12.748 7.348 ( 0.250 7.993 11.357) 13.890 7.366 ( -0.071 8.754 9.485) 12.907 7.713 ( -0.346 -0.744 0.710) 1.085 7.748 ( -2.384 2.396 2.624) 4.279 8.093 ( 4.798 -0.464 -6.817) 8.349 8.205 ( -1.422 0.315 -8.906) 9.024 8.305 ( 3.277 1.905 -0.266) 3.799 8.383 ( -0.057 -0.715 -2.995) 3.080 8.603 ( -0.709 4.863 5.308) 7.234 8.640 ( -1.630 6.243 3.991) 7.587 8.833 ( -1.094 5.447 -1.139) 5.671 8.855 ( -1.659 4.391 -1.066) 4.814 9.014 ( 1.375 3.690 0.267) 3.947 9.023 ( 0.834 1.945 0.369) 2.148 ======================= Grid point 115 (44/84) ======================= q-point: (-0.50 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( -11.030 8.558 5.230) 14.908 1.534 ( 11.030 8.558 5.230) 14.908 1.840 ( -8.043 11.128 2.816) 14.016 1.840 ( 8.043 11.128 2.816) 14.016 2.074 ( -5.107 5.153 -1.949) 7.512 2.074 ( 5.107 5.153 -1.949) 7.512 2.269 ( -4.859 5.938 -2.598) 8.100 2.269 ( 4.859 5.938 -2.598) 8.100 2.542 ( -1.518 2.431 3.528) 4.545 2.542 ( 1.518 2.431 3.528) 4.545 2.683 ( -2.580 -0.696 0.957) 2.839 2.683 ( 2.580 -0.696 0.957) 2.839 2.806 ( -1.141 1.442 -2.948) 3.475 2.806 ( 1.141 1.442 -2.948) 3.475 3.001 ( -2.976 0.781 0.825) 3.186 3.001 ( 2.976 0.781 0.825) 3.186 3.101 ( -1.424 1.837 -2.302) 3.271 3.101 ( 1.424 1.837 -2.302) 3.271 3.124 ( -2.447 2.852 -2.862) 4.723 3.124 ( 2.447 2.852 -2.862) 4.723 3.246 ( -2.230 2.434 2.104) 3.915 3.246 ( 2.230 2.434 2.104) 3.915 3.257 ( -1.712 10.200 2.447) 10.628 3.257 ( 1.712 10.200 2.447) 10.628 3.337 ( -4.582 10.424 3.018) 11.780 3.337 ( 4.582 10.424 3.018) 11.780 3.538 ( -1.171 2.094 -0.762) 2.517 3.538 ( 1.171 2.094 -0.762) 2.517 3.676 ( -1.435 1.865 -2.124) 3.171 3.676 ( 1.435 1.865 -2.124) 3.171 3.837 ( -1.556 1.891 -4.302) 4.950 3.837 ( 1.556 1.891 -4.302) 4.950 4.198 ( -0.728 1.287 -0.323) 1.514 4.198 ( 0.728 1.287 -0.323) 1.514 4.269 ( -1.808 0.247 0.918) 2.043 4.269 ( 1.808 0.247 0.918) 2.043 5.879 ( -6.072 9.146 0.666) 10.998 5.879 ( 6.072 9.146 0.666) 10.998 6.008 ( -4.602 2.494 -1.552) 5.460 6.008 ( 4.602 2.494 -1.552) 5.460 6.231 ( -7.789 2.042 0.336) 8.059 6.231 ( 7.789 2.042 0.336) 8.059 6.815 ( -3.002 10.678 -0.375) 11.098 6.815 ( 3.002 10.678 -0.375) 11.098 6.919 ( -2.148 11.970 -4.317) 12.905 6.919 ( 2.148 11.970 -4.317) 12.905 7.358 ( -0.704 8.494 10.561) 13.571 7.358 ( 0.704 8.494 10.561) 13.571 7.717 ( -0.911 0.920 1.778) 2.200 7.717 ( 0.911 0.920 1.778) 2.200 8.165 ( -3.043 0.639 -8.380) 8.939 8.165 ( 3.043 0.639 -8.380) 8.939 8.361 ( -2.451 0.539 -1.753) 3.061 8.361 ( 2.451 0.539 -1.753) 3.061 8.609 ( -1.371 4.719 5.425) 7.319 8.609 ( 1.371 4.719 5.425) 7.319 8.831 ( -0.763 4.813 -1.329) 5.051 8.831 ( 0.763 4.813 -1.329) 5.051 9.029 ( -0.259 3.260 0.305) 3.285 9.029 ( 0.259 3.260 0.305) 3.285 ======================= Grid point 119 (45/84) ======================= q-point: ( 0.00 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.810 ( 0.000 15.564 0.690) 15.579 1.876 ( 0.000 14.606 0.836) 14.630 2.023 ( 0.000 3.350 -1.276) 3.585 2.107 ( 0.000 9.703 -3.256) 10.235 2.204 ( 0.000 2.691 -1.385) 3.027 2.400 ( 0.000 0.043 1.846) 1.847 2.413 ( 0.000 0.915 -6.648) 6.710 2.456 ( 0.000 5.739 9.509) 11.107 2.515 ( 0.000 -0.710 -2.117) 2.233 2.600 ( 0.000 2.589 2.448) 3.563 2.676 ( 0.000 3.229 1.741) 3.668 2.695 ( 0.000 1.108 2.682) 2.902 2.787 ( 0.000 1.965 0.039) 1.966 2.791 ( 0.000 -0.327 -4.495) 4.507 2.877 ( 0.000 1.829 -1.823) 2.582 2.927 ( 0.000 0.565 -3.022) 3.074 2.960 ( 0.000 1.216 1.327) 1.800 3.012 ( 0.000 -2.279 0.933) 2.462 3.028 ( 0.000 0.126 5.593) 5.594 3.103 ( 0.000 0.944 -1.136) 1.477 3.262 ( 0.000 0.879 -0.144) 0.891 3.283 ( 0.000 6.210 -1.914) 6.498 3.324 ( 0.000 1.116 -0.464) 1.209 3.448 ( 0.000 10.755 2.932) 11.147 3.450 ( 0.000 -0.343 0.044) 0.346 3.490 ( 0.000 0.745 0.134) 0.757 3.500 ( 0.000 -1.072 1.432) 1.789 3.560 ( 0.000 3.290 -2.408) 4.077 3.737 ( 0.000 1.430 -1.298) 1.931 3.785 ( 0.000 3.178 -1.185) 3.392 3.957 ( 0.000 -1.248 -0.053) 1.249 4.028 ( 0.000 7.962 -2.731) 8.417 4.192 ( 0.000 6.030 1.463) 6.205 4.244 ( 0.000 4.022 0.948) 4.132 4.322 ( 0.000 2.944 -0.593) 3.004 4.324 ( 0.000 4.960 -1.183) 5.099 5.838 ( 0.000 11.248 1.090) 11.301 5.901 ( 0.000 11.555 -0.675) 11.574 5.987 ( 0.000 1.052 2.271) 2.503 6.153 ( 0.000 -0.274 -0.798) 0.844 6.531 ( 0.000 0.214 -0.992) 1.014 6.627 ( 0.000 2.385 -1.830) 3.006 6.813 ( 0.000 16.835 0.255) 16.837 6.960 ( 0.000 9.334 -3.697) 10.039 7.270 ( 0.000 8.963 0.804) 8.999 7.312 ( 0.000 10.760 1.219) 10.829 7.448 ( 0.000 5.766 4.719) 7.451 7.588 ( 0.000 10.796 4.665) 11.760 7.657 ( 0.000 -3.486 -0.007) 3.486 7.806 ( 0.000 -5.044 2.582) 5.667 7.975 ( 0.000 6.048 -1.361) 6.199 8.172 ( 0.000 -3.005 -1.861) 3.535 8.290 ( 0.000 3.373 -4.353) 5.507 8.406 ( 0.000 2.192 -4.842) 5.315 8.679 ( 0.000 0.134 5.496) 5.498 8.788 ( 0.000 -2.711 2.631) 3.778 8.932 ( 0.000 4.907 -1.720) 5.200 8.967 ( 0.000 5.162 -2.033) 5.548 9.090 ( 0.000 8.258 0.501) 8.274 9.105 ( 0.000 8.191 0.112) 8.192 ======================= Grid point 120 (46/84) ======================= q-point: ( 0.17 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( -5.336 15.369 1.487) 16.337 1.876 ( 2.048 14.257 2.214) 14.572 1.993 ( -3.741 2.603 -0.299) 4.568 2.127 ( 0.371 8.937 -5.377) 10.437 2.180 ( -2.579 3.974 -0.813) 4.807 2.312 ( -3.496 3.311 -2.934) 5.638 2.390 ( -4.285 4.220 4.444) 7.478 2.441 ( -0.993 2.034 1.172) 2.549 2.547 ( 2.339 0.577 1.515) 2.846 2.583 ( -1.937 0.297 1.596) 2.527 2.662 ( 0.793 2.489 1.946) 3.258 2.751 ( -0.929 -0.932 -3.118) 3.384 2.788 ( 1.303 3.803 -1.056) 4.157 2.826 ( 4.333 0.311 -1.479) 4.589 2.886 ( 1.558 0.642 0.050) 1.686 2.939 ( 1.079 0.961 -0.260) 1.468 2.967 ( 0.686 -0.358 -0.535) 0.941 3.024 ( 3.808 -0.392 0.803) 3.911 3.085 ( 3.825 -0.534 4.305) 5.783 3.129 ( 2.490 0.930 0.330) 2.678 3.249 ( -0.675 1.873 -3.005) 3.605 3.309 ( 0.512 3.631 -1.545) 3.979 3.331 ( 1.684 1.395 0.453) 2.233 3.414 ( -2.000 3.490 0.383) 4.041 3.463 ( 0.238 5.181 4.157) 6.647 3.470 ( -1.487 0.076 0.220) 1.505 3.507 ( 0.857 1.653 -0.345) 1.894 3.581 ( 1.384 2.083 -1.455) 2.893 3.738 ( 0.215 2.796 -1.165) 3.036 3.785 ( -0.037 3.773 -0.908) 3.881 3.951 ( -0.714 0.673 -0.323) 1.033 4.008 ( -2.081 7.909 -2.671) 8.603 4.200 ( 0.883 4.835 1.241) 5.069 4.241 ( -0.132 3.948 0.829) 4.036 4.310 ( -1.345 4.734 -1.066) 5.036 4.327 ( 0.145 2.509 -0.614) 2.587 5.848 ( 1.148 9.690 1.072) 9.816 5.920 ( 2.181 7.681 -0.556) 8.004 6.013 ( 2.613 3.505 1.608) 4.658 6.151 ( -0.303 0.475 -0.617) 0.835 6.429 ( -8.548 3.657 0.572) 9.315 6.588 ( -4.659 2.575 -2.209) 5.764 6.885 ( 4.932 13.250 -1.595) 14.228 6.954 ( 0.768 9.703 -1.450) 9.841 7.225 ( -3.472 9.460 -0.553) 10.092 7.292 ( -2.684 10.834 -0.882) 11.197 7.468 ( 1.906 6.509 6.242) 9.217 7.579 ( -0.815 11.194 5.814) 12.640 7.672 ( 1.419 -2.577 0.086) 2.944 7.813 ( -0.273 -2.490 3.030) 3.931 8.004 ( 3.551 3.838 -2.670) 5.871 8.191 ( 1.695 -2.584 -3.126) 4.396 8.293 ( 0.513 2.740 -3.569) 4.529 8.398 ( -0.787 1.928 -4.347) 4.820 8.667 ( -1.189 -0.326 5.510) 5.646 8.759 ( -2.824 -2.658 2.871) 4.826 8.931 ( -0.062 5.622 -1.688) 5.871 8.955 ( -1.013 5.999 -1.963) 6.392 9.104 ( 1.245 7.493 0.413) 7.607 9.115 ( 0.965 7.520 0.081) 7.582 ======================= Grid point 121 (47/84) ======================= q-point: ( 0.33 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( -1.788 14.063 3.757) 14.666 1.862 ( -8.799 5.698 2.632) 10.808 1.946 ( 4.448 11.292 0.319) 12.140 2.093 ( -2.852 5.048 -4.690) 7.457 2.161 ( 0.454 8.241 -0.748) 8.287 2.282 ( -4.778 6.164 4.077) 8.800 2.318 ( 1.096 4.980 -3.265) 6.054 2.416 ( -1.889 2.687 -0.888) 3.402 2.559 ( 0.059 1.251 2.247) 2.573 2.605 ( 3.181 -0.609 1.268) 3.478 2.626 ( -3.225 1.342 0.633) 3.550 2.731 ( -2.449 -0.404 -1.110) 2.719 2.806 ( 1.165 1.676 -1.146) 2.341 2.848 ( -0.632 1.482 -2.089) 2.638 2.943 ( 2.695 -0.564 1.104) 2.967 2.980 ( 3.628 -0.767 1.618) 4.046 3.027 ( 3.877 -0.464 -3.474) 5.226 3.082 ( 2.027 -1.388 0.387) 2.487 3.162 ( 3.618 0.831 0.525) 3.750 3.170 ( 1.732 0.251 0.843) 1.943 3.242 ( 0.242 3.140 -1.601) 3.533 3.304 ( -0.817 0.994 0.835) 1.534 3.340 ( -0.815 1.807 0.026) 1.983 3.394 ( -1.206 1.516 0.673) 2.051 3.460 ( 1.237 0.233 0.118) 1.264 3.482 ( 2.444 4.307 3.702) 6.183 3.518 ( -0.012 1.069 -0.932) 1.418 3.589 ( -0.849 0.891 -0.365) 1.284 3.749 ( 1.137 6.313 -0.703) 6.453 3.787 ( 0.238 6.495 -0.780) 6.546 3.929 ( -1.526 4.543 -0.765) 4.853 3.960 ( -2.793 7.357 -2.271) 8.191 4.227 ( 1.886 3.218 0.272) 3.740 4.245 ( 0.756 3.261 0.579) 3.398 4.281 ( -1.564 4.069 -0.637) 4.405 4.318 ( -1.216 1.598 -0.524) 2.075 5.886 ( 3.182 5.796 0.910) 6.674 5.970 ( 2.291 1.123 -0.764) 2.663 6.068 ( 2.952 5.410 0.574) 6.190 6.140 ( -0.981 1.999 -0.222) 2.237 6.287 ( -5.166 8.026 1.979) 9.747 6.456 ( -9.020 4.447 -1.456) 10.161 6.942 ( 2.872 9.143 -1.016) 9.637 7.014 ( 3.234 10.183 -2.265) 10.921 7.165 ( -2.438 11.452 -1.611) 11.819 7.233 ( -3.299 11.796 -2.909) 12.589 7.503 ( 1.850 8.172 7.236) 11.071 7.562 ( -1.071 10.829 6.854) 12.861 7.702 ( 1.718 -0.438 1.000) 2.036 7.784 ( -2.526 0.630 3.052) 4.011 8.094 ( 5.415 1.079 -4.622) 7.201 8.208 ( -0.296 -0.584 -6.257) 6.291 8.320 ( 2.308 0.645 -1.465) 2.809 8.381 ( -1.037 1.036 -3.043) 3.377 8.642 ( -1.142 -1.211 5.384) 5.636 8.697 ( -3.559 -2.544 3.601) 5.666 8.930 ( -0.025 6.613 -1.680) 6.823 8.939 ( -0.644 6.928 -1.767) 7.178 9.126 ( 1.002 6.573 0.266) 6.654 9.132 ( 0.676 6.666 0.090) 6.701 ======================= Grid point 122 (48/84) ======================= q-point: (-0.50 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( -5.500 10.182 3.879) 12.205 1.719 ( 5.500 10.182 3.879) 12.205 2.031 ( -4.211 7.948 -2.328) 9.291 2.031 ( 4.211 7.948 -2.328) 9.291 2.194 ( -3.490 7.379 2.247) 8.466 2.194 ( 3.490 7.379 2.247) 8.466 2.369 ( -3.131 4.312 -3.065) 6.148 2.369 ( 3.131 4.312 -3.065) 6.148 2.576 ( -1.901 1.043 1.553) 2.667 2.576 ( 1.901 1.043 1.553) 2.667 2.670 ( -3.716 -0.305 0.598) 3.776 2.670 ( 3.716 -0.305 0.598) 3.776 2.829 ( -1.286 1.121 -1.549) 2.305 2.829 ( 1.286 1.121 -1.549) 2.305 2.992 ( -1.901 -0.924 1.855) 2.812 2.992 ( 1.901 -0.924 1.855) 2.812 3.087 ( -1.901 -2.109 -3.123) 4.221 3.087 ( 1.901 -2.109 -3.123) 4.221 3.188 ( -0.802 2.383 -2.510) 3.553 3.188 ( 0.802 2.383 -2.510) 3.553 3.272 ( -2.499 1.070 3.191) 4.192 3.272 ( 2.499 1.070 3.191) 4.192 3.353 ( -2.308 1.398 1.472) 3.074 3.353 ( 2.308 1.398 1.472) 3.074 3.497 ( -1.908 1.329 -0.693) 2.427 3.497 ( 1.908 1.329 -0.693) 2.427 3.546 ( -3.468 0.080 1.117) 3.644 3.546 ( 3.468 0.080 1.117) 3.644 3.778 ( -1.523 9.070 -0.539) 9.213 3.778 ( 1.523 9.070 -0.539) 9.213 3.919 ( -1.131 6.278 -1.569) 6.569 3.919 ( 1.131 6.278 -1.569) 6.569 4.252 ( -1.030 4.075 -0.429) 4.225 4.252 ( 1.030 4.075 -0.429) 4.225 4.283 ( -2.296 1.082 0.073) 2.539 4.283 ( 2.296 1.082 0.073) 2.539 5.956 ( -3.626 1.010 0.072) 3.764 5.956 ( 3.626 1.010 0.072) 3.764 6.113 ( -1.934 3.593 0.207) 4.085 6.113 ( 1.934 3.593 0.207) 4.085 6.301 ( -6.332 8.482 0.577) 10.600 6.301 ( 6.332 8.482 0.577) 10.600 7.005 ( -3.369 8.142 -1.658) 8.966 7.005 ( 3.369 8.142 -1.658) 8.966 7.175 ( -2.873 13.288 -2.954) 13.913 7.175 ( 2.873 13.288 -2.954) 13.913 7.537 ( -1.716 9.673 7.268) 12.220 7.537 ( 1.716 9.673 7.268) 12.220 7.737 ( -2.266 0.958 2.261) 3.341 7.737 ( 2.266 0.958 2.261) 3.341 8.177 ( -3.204 0.452 -6.458) 7.223 8.177 ( 3.204 0.452 -6.458) 7.223 8.359 ( -1.611 0.144 -1.604) 2.278 8.359 ( 1.611 0.144 -1.604) 2.278 8.645 ( -1.713 -2.091 4.679) 5.404 8.645 ( 1.713 -2.091 4.679) 5.404 8.931 ( -0.203 7.088 -1.663) 7.283 8.931 ( 0.203 7.088 -1.663) 7.283 9.137 ( -0.144 6.315 0.154) 6.319 9.137 ( 0.144 6.315 0.154) 6.319 ======================= Grid point 126 (49/84) ======================= q-point: ( 0.00 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 0.000 3.071 -0.561) 3.122 2.055 ( 0.000 8.536 -1.686) 8.701 2.140 ( 0.000 9.661 -0.110) 9.662 2.239 ( 0.000 4.163 -2.495) 4.854 2.295 ( 0.000 7.070 -3.760) 8.008 2.405 ( 0.000 0.717 0.156) 0.734 2.426 ( 0.000 0.241 -6.407) 6.411 2.501 ( 0.000 -0.488 -2.160) 2.215 2.582 ( 0.000 7.160 9.944) 12.254 2.618 ( 0.000 -0.361 1.649) 1.688 2.708 ( 0.000 0.339 4.914) 4.925 2.737 ( 0.000 2.700 0.513) 2.748 2.759 ( 0.000 -2.860 -4.977) 5.741 2.825 ( 0.000 2.032 0.719) 2.155 2.881 ( 0.000 -1.373 -0.500) 1.462 2.926 ( 0.000 -0.912 -1.612) 1.852 2.961 ( 0.000 -0.188 1.290) 1.304 2.969 ( 0.000 -1.233 1.916) 2.279 3.025 ( 0.000 -0.713 3.354) 3.429 3.150 ( 0.000 3.176 -0.331) 3.194 3.228 ( 0.000 -2.635 1.711) 3.141 3.308 ( 0.000 -1.120 -2.492) 2.732 3.335 ( 0.000 -0.838 -2.811) 2.934 3.452 ( 0.000 1.115 1.839) 2.151 3.475 ( 0.000 -0.603 1.773) 1.873 3.480 ( 0.000 -0.417 0.866) 0.961 3.554 ( 0.000 -2.630 -1.372) 2.966 3.588 ( 0.000 0.120 -2.436) 2.439 3.832 ( 0.000 1.849 0.215) 1.861 3.878 ( 0.000 5.894 -1.040) 5.985 3.950 ( 0.000 5.820 2.899) 6.502 4.160 ( 0.000 5.097 -2.152) 5.533 4.321 ( 0.000 6.135 0.397) 6.147 4.332 ( 0.000 4.287 0.853) 4.371 4.375 ( 0.000 2.439 0.067) 2.440 4.409 ( 0.000 3.500 -1.176) 3.692 6.017 ( 0.000 2.751 1.131) 2.975 6.030 ( 0.000 7.190 0.965) 7.254 6.077 ( 0.000 5.441 -1.080) 5.547 6.150 ( 0.000 -0.067 -0.925) 0.927 6.590 ( 0.000 6.986 0.788) 7.031 6.701 ( 0.000 5.913 -1.267) 6.048 7.039 ( 0.000 5.211 0.026) 5.211 7.074 ( 0.000 1.849 -0.340) 1.880 7.418 ( 0.000 5.970 -0.633) 6.003 7.513 ( 0.000 8.768 -0.500) 8.783 7.531 ( 0.000 2.266 -2.279) 3.214 7.582 ( 0.000 -2.046 -0.466) 2.098 7.729 ( 0.000 -0.966 6.213) 6.287 7.814 ( 0.000 11.177 4.295) 11.974 8.095 ( 0.000 5.400 0.050) 5.400 8.102 ( 0.000 -4.366 0.460) 4.390 8.359 ( 0.000 3.581 -4.001) 5.370 8.460 ( 0.000 3.153 -4.245) 5.288 8.643 ( 0.000 -2.901 2.412) 3.772 8.658 ( 0.000 -8.151 1.025) 8.215 9.079 ( 0.000 7.734 -0.280) 7.739 9.098 ( 0.000 7.167 -1.223) 7.271 9.215 ( 0.000 4.426 0.663) 4.475 9.227 ( 0.000 4.349 0.176) 4.352 ======================= Grid point 127 (50/84) ======================= q-point: ( 0.17 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.017 ( -3.859 8.452 -0.016) 9.291 2.054 ( -3.332 6.355 -0.371) 7.185 2.083 ( -0.507 6.297 -0.490) 6.336 2.245 ( -2.350 4.339 -2.207) 5.406 2.298 ( 1.150 7.171 -3.252) 7.957 2.367 ( -1.647 2.292 -3.922) 4.832 2.431 ( -0.549 0.917 -1.606) 1.930 2.482 ( -1.708 0.503 -1.668) 2.440 2.588 ( 0.676 4.825 7.775) 9.176 2.599 ( -1.564 0.809 1.728) 2.467 2.692 ( -0.342 0.877 2.936) 3.083 2.718 ( -2.116 -2.310 -2.856) 4.240 2.808 ( 1.711 -1.330 -1.279) 2.516 2.857 ( 4.853 1.842 0.610) 5.227 2.893 ( -0.797 0.860 -0.283) 1.206 2.943 ( 3.510 -1.215 -1.502) 4.006 2.966 ( 0.260 1.013 2.820) 3.008 3.001 ( 2.694 -1.555 1.641) 3.517 3.060 ( 3.372 -1.416 3.747) 5.236 3.160 ( 1.166 1.531 -0.755) 2.068 3.242 ( 1.683 -1.104 -0.810) 2.170 3.324 ( 0.467 -1.391 -0.810) 1.676 3.332 ( 0.878 -1.038 -2.698) 3.021 3.422 ( -2.966 0.538 1.585) 3.405 3.456 ( -1.465 -0.529 0.897) 1.798 3.468 ( -1.142 -0.486 1.452) 1.910 3.551 ( -0.419 -2.637 -1.010) 2.855 3.595 ( 0.109 -0.753 -1.698) 1.860 3.848 ( 1.759 2.789 0.121) 3.300 3.899 ( 2.048 7.704 -1.180) 8.059 3.971 ( 2.107 4.676 2.267) 5.607 4.140 ( -2.091 5.281 -1.775) 5.951 4.312 ( -0.740 5.702 0.348) 5.760 4.327 ( -0.371 4.263 0.847) 4.362 4.370 ( -0.775 1.867 -0.127) 2.026 4.395 ( -1.467 3.586 -1.054) 4.016 5.993 ( -1.505 3.178 0.665) 3.578 6.009 ( -1.662 5.612 0.859) 5.916 6.098 ( 0.943 2.253 -0.527) 2.498 6.156 ( 0.220 -0.123 -0.589) 0.641 6.554 ( -2.788 10.275 1.144) 10.707 6.676 ( -2.852 6.919 -1.319) 7.599 7.046 ( -0.620 2.675 -0.333) 2.766 7.089 ( 2.840 2.731 -0.620) 3.988 7.394 ( -1.492 7.607 -2.132) 8.040 7.468 ( -3.155 6.576 -2.004) 7.564 7.579 ( 4.123 4.122 1.692) 6.071 7.636 ( 3.771 -0.265 -0.635) 3.833 7.747 ( 1.611 0.268 5.840) 6.064 7.810 ( -0.621 10.081 4.512) 11.062 8.099 ( 0.850 3.749 -0.611) 3.893 8.127 ( 2.250 -3.409 0.057) 4.085 8.354 ( -0.405 3.383 -3.915) 5.190 8.448 ( -1.262 2.949 -3.989) 5.119 8.626 ( -1.771 -3.176 2.337) 4.323 8.639 ( -1.979 -7.604 1.243) 7.955 9.079 ( 0.025 7.712 -0.339) 7.720 9.094 ( -0.368 7.339 -1.105) 7.431 9.220 ( 0.482 4.143 0.588) 4.213 9.231 ( 0.293 4.099 0.160) 4.113 ======================= Grid point 128 (51/84) ======================= q-point: ( 0.33 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( -3.521 11.521 1.631) 12.157 1.974 ( -4.550 6.223 1.810) 7.919 2.105 ( 1.817 4.543 -1.919) 5.256 2.191 ( -2.837 4.786 -3.266) 6.451 2.304 ( 0.330 6.453 0.405) 6.474 2.378 ( 1.430 1.353 -5.264) 5.620 2.396 ( -2.411 4.689 -0.387) 5.287 2.455 ( -1.242 0.958 -2.809) 3.217 2.583 ( -0.023 1.657 2.144) 2.710 2.616 ( 2.309 1.854 4.239) 5.171 2.645 ( -3.061 0.908 -0.442) 3.223 2.706 ( -1.036 -1.776 1.190) 2.376 2.829 ( 1.026 -0.003 -1.275) 1.636 2.869 ( -1.221 0.243 0.125) 1.251 2.941 ( 2.862 0.512 0.417) 2.937 2.987 ( 1.889 1.408 2.954) 3.778 3.005 ( 2.323 -0.360 0.150) 2.355 3.029 ( 0.665 -3.737 1.014) 3.929 3.139 ( 4.588 -1.432 2.096) 5.243 3.191 ( 1.896 0.265 -2.411) 3.079 3.282 ( 2.168 0.983 -1.010) 2.585 3.317 ( -0.451 0.448 -0.284) 0.696 3.358 ( -1.268 0.301 0.616) 1.442 3.372 ( -0.261 -2.649 -0.092) 2.663 3.435 ( -0.542 -0.901 0.319) 1.098 3.448 ( -0.423 -2.336 1.626) 2.877 3.537 ( -0.999 -2.309 -0.885) 2.667 3.577 ( -1.994 -1.875 -0.979) 2.907 3.896 ( 3.256 4.883 -0.222) 5.873 3.941 ( 2.104 9.333 -1.075) 9.627 4.015 ( 2.318 4.212 0.872) 4.886 4.090 ( -3.025 5.528 -0.868) 6.361 4.301 ( -0.250 4.418 0.315) 4.436 4.323 ( 0.002 3.790 0.498) 3.822 4.344 ( -1.857 1.275 -0.415) 2.291 4.363 ( -1.850 3.554 -0.556) 4.045 5.974 ( -0.532 3.311 0.318) 3.369 5.990 ( -0.423 1.721 0.510) 1.845 6.096 ( -0.558 -1.186 0.618) 1.449 6.145 ( -1.538 -1.373 0.080) 2.063 6.524 ( -0.217 14.688 0.799) 14.712 6.606 ( -4.131 10.512 -0.822) 11.324 7.051 ( 1.500 1.582 -0.793) 2.320 7.124 ( 0.025 0.393 -2.565) 2.595 7.382 ( 0.514 10.343 -1.900) 10.529 7.429 ( -1.239 8.472 -2.346) 8.877 7.647 ( 3.357 4.820 3.211) 6.695 7.699 ( 2.632 0.490 -0.097) 2.680 7.769 ( 0.366 5.270 5.422) 7.570 7.786 ( -1.778 6.617 5.281) 8.650 8.132 ( 2.648 1.816 -1.864) 3.713 8.169 ( 1.838 -3.257 -1.363) 3.981 8.354 ( 0.596 2.634 -3.355) 4.307 8.417 ( -1.997 2.362 -3.310) 4.530 8.587 ( -2.138 -3.947 2.175) 4.988 8.595 ( -2.427 -6.215 1.728) 6.892 9.080 ( 0.090 7.679 -0.471) 7.694 9.087 ( -0.334 7.572 -0.851) 7.627 9.229 ( 0.484 3.661 0.421) 3.717 9.236 ( 0.173 3.664 0.172) 3.672 ======================= Grid point 129 (52/84) ======================= q-point: (-0.50 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( -1.322 9.725 2.302) 10.081 1.914 ( 1.322 9.725 2.302) 10.081 2.144 ( -2.367 3.852 -2.648) 5.240 2.144 ( 2.367 3.852 -2.648) 5.240 2.333 ( -2.769 5.931 0.588) 6.572 2.333 ( 2.769 5.931 0.588) 6.572 2.425 ( -2.145 1.363 -4.667) 5.314 2.425 ( 2.145 1.363 -4.667) 5.314 2.598 ( -1.742 1.808 1.103) 2.742 2.598 ( 1.742 1.808 1.103) 2.742 2.668 ( -2.825 -0.130 2.209) 3.588 2.668 ( 2.825 -0.130 2.209) 3.588 2.848 ( -1.074 0.601 -0.444) 1.308 2.848 ( 1.074 0.601 -0.444) 1.308 2.982 ( -1.828 -0.707 3.598) 4.097 2.982 ( 1.828 -0.707 3.598) 4.097 3.036 ( -0.730 -1.799 -1.544) 2.480 3.036 ( 0.730 -1.799 -1.544) 2.480 3.202 ( -1.592 -0.696 -1.314) 2.179 3.202 ( 1.592 -0.696 -1.314) 2.179 3.304 ( -0.587 1.766 2.111) 2.814 3.304 ( 0.587 1.766 2.111) 2.814 3.353 ( -1.743 -0.446 -0.507) 1.869 3.353 ( 1.743 -0.446 -0.507) 1.869 3.446 ( -0.774 -3.739 0.209) 3.823 3.446 ( 0.774 -3.739 0.209) 3.823 3.536 ( -1.612 -1.788 -0.764) 2.526 3.536 ( 1.612 -1.788 -0.764) 2.526 3.949 ( -1.764 7.372 -0.735) 7.616 3.949 ( 1.764 7.372 -0.735) 7.616 4.046 ( -1.479 5.631 -0.050) 5.823 4.046 ( 1.479 5.631 -0.050) 5.823 4.311 ( -1.352 1.953 0.028) 2.375 4.311 ( 1.352 1.953 0.028) 2.375 4.333 ( -1.129 3.671 -0.118) 3.843 4.333 ( 1.129 3.671 -0.118) 3.843 5.978 ( -0.822 1.495 0.205) 1.718 5.978 ( 0.822 1.495 0.205) 1.718 6.108 ( -1.931 -2.117 0.910) 3.007 6.108 ( 1.931 -2.117 0.910) 3.007 6.544 ( -2.346 14.353 -0.022) 14.543 6.544 ( 2.346 14.353 -0.022) 14.543 7.093 ( -2.641 0.351 -2.337) 3.544 7.093 ( 2.641 0.351 -2.337) 3.544 7.406 ( -1.532 10.408 -1.986) 10.706 7.406 ( 1.532 10.408 -1.986) 10.706 7.703 ( -2.380 3.652 1.901) 4.756 7.703 ( 2.380 3.652 1.901) 4.756 7.767 ( -0.558 5.759 5.434) 7.938 7.767 ( 0.558 5.759 5.434) 7.938 8.175 ( -1.351 -1.049 -2.530) 3.054 8.175 ( 1.351 -1.049 -2.530) 3.054 8.379 ( -1.978 1.867 -2.751) 3.869 8.379 ( 1.978 1.867 -2.751) 3.869 8.566 ( -0.293 -4.882 2.047) 5.302 8.566 ( 0.293 -4.882 2.047) 5.302 9.082 ( -0.190 7.656 -0.629) 7.684 9.082 ( 0.190 7.656 -0.629) 7.684 9.236 ( -0.171 3.461 0.262) 3.475 9.236 ( 0.171 3.461 0.262) 3.475 ======================= Grid point 133 (53/84) ======================= q-point: ( 0.00 0.46 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 0.000 1.849 0.259) 1.867 2.121 ( 0.000 -0.187 -0.119) 0.221 2.292 ( 0.000 5.270 -2.365) 5.776 2.322 ( 0.000 2.416 -4.481) 5.091 2.394 ( 0.000 2.284 -2.494) 3.382 2.419 ( 0.000 -0.822 -3.619) 3.711 2.451 ( 0.000 4.278 -3.396) 5.462 2.496 ( 0.000 -0.431 -3.509) 3.535 2.607 ( 0.000 0.310 0.774) 0.833 2.666 ( 0.000 -4.722 -2.368) 5.283 2.717 ( 0.000 6.035 6.919) 9.181 2.733 ( 0.000 0.762 3.518) 3.599 2.758 ( 0.000 -0.174 1.423) 1.433 2.827 ( 0.000 -4.144 2.201) 4.692 2.866 ( 0.000 1.950 0.436) 1.998 2.899 ( 0.000 -1.599 -0.284) 1.624 2.972 ( 0.000 1.300 1.281) 1.825 2.994 ( 0.000 4.094 3.362) 5.298 3.002 ( 0.000 -1.599 1.602) 2.263 3.100 ( 0.000 -5.818 3.427) 6.753 3.261 ( 0.000 1.752 0.500) 1.822 3.280 ( 0.000 -1.294 -0.900) 1.577 3.336 ( 0.000 3.625 -3.461) 5.012 3.439 ( 0.000 -4.618 -1.975) 5.023 3.469 ( 0.000 0.446 1.794) 1.848 3.486 ( 0.000 -1.958 0.825) 2.124 3.506 ( 0.000 2.802 -0.754) 2.901 3.561 ( 0.000 -2.515 -1.557) 2.958 3.861 ( 0.000 1.226 0.367) 1.280 3.882 ( 0.000 -0.943 0.172) 0.959 4.134 ( 0.000 7.547 0.492) 7.563 4.209 ( 0.000 -0.363 -1.102) 1.160 4.390 ( 0.000 1.602 0.652) 1.729 4.395 ( 0.000 1.199 -0.041) 1.200 4.426 ( 0.000 2.758 0.292) 2.773 4.450 ( 0.000 0.496 -0.671) 0.834 6.067 ( 0.000 2.620 0.381) 2.648 6.108 ( 0.000 -1.176 -0.553) 1.300 6.127 ( 0.000 2.649 0.100) 2.651 6.150 ( 0.000 -0.198 -0.497) 0.535 6.786 ( 0.000 11.771 0.702) 11.791 6.852 ( 0.000 8.822 -0.641) 8.845 7.000 ( 0.000 -7.710 0.641) 7.736 7.024 ( 0.000 -6.450 0.421) 6.464 7.502 ( 0.000 2.801 -1.384) 3.124 7.533 ( 0.000 -0.808 -2.292) 2.430 7.587 ( 0.000 1.657 -1.336) 2.128 7.605 ( 0.000 0.715 -2.531) 2.630 7.814 ( 0.000 8.141 5.854) 10.027 7.956 ( 0.000 -3.391 1.756) 3.819 8.052 ( 0.000 5.321 4.945) 7.264 8.146 ( 0.000 -1.190 2.216) 2.516 8.424 ( 0.000 3.308 -2.924) 4.415 8.508 ( 0.000 -4.729 -0.760) 4.790 8.525 ( 0.000 1.667 -3.156) 3.569 8.584 ( 0.000 -3.128 -0.909) 3.258 9.200 ( 0.000 4.373 0.031) 4.373 9.211 ( 0.000 3.876 -0.712) 3.941 9.259 ( 0.000 0.369 0.805) 0.886 9.269 ( 0.000 0.033 0.218) 0.221 ======================= Grid point 134 (54/84) ======================= q-point: ( 0.17 0.46 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( -0.659 2.621 0.599) 2.768 2.124 ( 0.350 -0.454 -0.065) 0.577 2.230 ( -5.180 7.208 -1.352) 8.979 2.301 ( -2.859 0.069 -2.780) 3.989 2.389 ( -0.410 1.883 -2.572) 3.214 2.399 ( -1.037 0.789 -4.793) 4.967 2.466 ( 0.263 2.293 -4.728) 5.261 2.479 ( -1.268 0.052 -3.858) 4.062 2.607 ( 0.125 0.721 0.413) 0.840 2.647 ( -1.175 -1.954 -0.880) 2.444 2.692 ( -1.138 1.605 5.354) 5.704 2.714 ( -1.786 0.675 3.900) 4.342 2.787 ( 2.039 1.191 2.291) 3.290 2.849 ( 1.502 -2.784 2.965) 4.336 2.904 ( 1.539 0.300 0.424) 1.624 2.926 ( 3.096 -1.257 -0.473) 3.374 2.994 ( 2.559 1.733 1.466) 3.421 3.006 ( 1.274 2.193 2.607) 3.637 3.037 ( 3.531 0.079 2.595) 4.383 3.118 ( 1.880 -4.996 1.475) 5.538 3.262 ( 0.447 1.206 0.443) 1.360 3.286 ( 0.671 -1.766 -0.838) 2.067 3.339 ( 0.294 3.438 -3.270) 4.754 3.418 ( -2.269 -2.578 -1.097) 3.605 3.445 ( -2.018 0.353 1.379) 2.470 3.478 ( -0.600 -3.375 0.233) 3.436 3.497 ( -1.140 2.774 -0.512) 3.042 3.555 ( -0.886 -2.890 -1.200) 3.252 3.894 ( 3.362 1.942 0.201) 3.888 3.921 ( 3.954 -0.884 -0.213) 4.057 4.133 ( -0.176 6.796 0.309) 6.805 4.196 ( -1.421 0.143 -1.040) 1.766 4.380 ( -0.879 1.487 0.539) 1.809 4.385 ( -0.994 0.955 0.147) 1.386 4.413 ( -1.306 2.752 0.292) 3.060 4.437 ( -1.343 0.551 -0.530) 1.546 6.045 ( -1.866 2.668 0.563) 3.304 6.090 ( -1.967 -0.562 -0.346) 2.074 6.099 ( -2.414 1.824 0.350) 3.046 6.141 ( -1.310 -1.503 -0.333) 2.021 6.791 ( 0.616 12.763 0.283) 12.781 6.841 ( -1.101 9.142 -0.680) 9.233 7.007 ( -0.583 -6.081 0.198) 6.112 7.023 ( 1.114 -8.227 0.091) 8.303 7.512 ( 1.357 4.452 -2.074) 5.095 7.552 ( 0.419 1.696 -2.572) 3.110 7.598 ( 2.743 0.175 -0.550) 2.803 7.629 ( 1.936 -1.357 -1.397) 2.746 7.841 ( 2.613 8.210 5.491) 10.216 7.976 ( 1.729 -0.718 2.002) 2.741 8.047 ( -0.294 2.884 4.665) 5.492 8.142 ( -0.367 -1.749 2.099) 2.757 8.417 ( -0.662 3.195 -2.940) 4.392 8.494 ( -1.416 -3.540 -0.948) 3.928 8.511 ( -1.408 0.724 -2.899) 3.303 8.566 ( -1.823 -3.087 -0.895) 3.695 9.201 ( 0.097 4.478 0.033) 4.479 9.211 ( -0.063 4.147 -0.608) 4.192 9.259 ( 0.017 0.067 0.705) 0.709 9.268 ( -0.095 -0.164 0.183) 0.264 ======================= Grid point 135 (55/84) ======================= q-point: ( 0.33 0.46 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.075 ( -0.653 4.818 1.172) 5.001 2.131 ( -1.630 3.432 -0.018) 3.799 2.142 ( -1.695 3.509 0.377) 3.915 2.232 ( -4.018 -1.446 -0.942) 4.373 2.388 ( 0.435 1.893 -3.650) 4.135 2.396 ( 0.762 0.870 -6.188) 6.295 2.444 ( -1.699 0.876 -5.082) 5.430 2.463 ( -1.344 -0.070 -5.987) 6.136 2.618 ( 1.067 1.918 1.617) 2.726 2.641 ( 0.529 -0.155 1.223) 1.341 2.676 ( -0.969 1.071 4.518) 4.743 2.684 ( -1.402 0.167 4.363) 4.586 2.823 ( 2.034 0.916 1.922) 2.944 2.866 ( 0.533 -1.293 2.840) 3.166 2.910 ( -0.379 -1.162 1.580) 1.997 2.950 ( -1.035 -3.879 1.877) 4.432 3.048 ( 2.984 4.098 0.943) 5.156 3.053 ( 3.016 3.559 0.783) 4.730 3.112 ( 4.008 -1.264 1.702) 4.534 3.158 ( 1.917 -3.819 -0.681) 4.327 3.283 ( 1.678 -0.038 1.046) 1.978 3.306 ( 1.546 -2.253 -1.202) 2.985 3.343 ( -0.122 1.435 -2.217) 2.643 3.368 ( -2.737 -0.334 0.105) 2.760 3.414 ( -0.842 0.659 0.900) 1.397 3.465 ( -2.178 2.781 -0.570) 3.578 3.470 ( -0.056 -3.909 -0.665) 3.966 3.526 ( -2.214 -3.172 -0.953) 3.984 3.973 ( 4.915 3.065 -0.162) 5.794 4.009 ( 5.095 -0.381 -0.790) 5.170 4.121 ( -1.522 4.666 -0.126) 4.910 4.158 ( -2.700 0.979 -0.799) 2.981 4.362 ( -1.042 1.217 0.220) 1.617 4.368 ( -0.373 0.993 0.535) 1.188 4.383 ( -1.752 2.665 0.361) 3.209 4.406 ( -1.858 0.590 -0.157) 1.956 6.017 ( -0.910 2.052 0.609) 2.326 6.045 ( -2.438 2.920 0.173) 3.808 6.060 ( -1.377 -2.041 0.806) 2.591 6.103 ( -2.602 -2.733 0.117) 3.776 6.805 ( 0.642 13.564 -0.333) 13.583 6.821 ( -0.828 10.752 -0.595) 10.800 7.001 ( 0.268 -6.299 -0.437) 6.320 7.035 ( -0.291 -8.787 -1.250) 8.881 7.546 ( 2.038 6.310 -1.930) 6.907 7.564 ( 1.136 5.296 -1.898) 5.740 7.650 ( 2.123 -2.239 -0.324) 3.102 7.668 ( 1.763 -3.317 -0.807) 3.842 7.896 ( 3.094 8.911 5.102) 10.725 7.985 ( -1.151 8.807 4.012) 9.746 8.064 ( 2.397 -6.037 2.724) 7.043 8.133 ( -0.695 -3.716 1.925) 4.242 8.409 ( 0.049 2.942 -2.962) 4.175 8.461 ( -2.074 0.909 -2.141) 3.116 8.483 ( -1.172 -2.873 -1.654) 3.516 8.523 ( -2.641 -3.069 -0.877) 4.143 9.203 ( 0.175 4.716 0.025) 4.720 9.209 ( -0.120 4.649 -0.333) 4.662 9.260 ( 0.086 -0.518 0.442) 0.687 9.266 ( -0.185 -0.565 0.135) 0.610 ======================= Grid point 136 (56/84) ======================= q-point: (-0.50 0.46 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( -1.524 7.093 1.156) 7.346 2.081 ( 1.524 7.093 1.156) 7.346 2.170 ( -2.621 -1.647 -0.121) 3.098 2.170 ( 2.621 -1.647 -0.121) 3.098 2.404 ( -0.978 2.073 -5.069) 5.563 2.404 ( 0.978 2.073 -5.069) 5.563 2.433 ( -1.375 -0.584 -6.323) 6.497 2.433 ( 1.375 -0.584 -6.323) 6.497 2.642 ( -1.331 2.163 2.775) 3.762 2.642 ( 1.331 2.163 2.775) 3.762 2.665 ( -0.753 -0.294 3.786) 3.871 2.665 ( 0.753 -0.294 3.786) 3.871 2.859 ( -1.544 1.383 1.523) 2.572 2.859 ( 1.544 1.383 1.523) 2.572 2.917 ( -1.642 -4.253 3.078) 5.501 2.917 ( 1.642 -4.253 3.078) 5.501 3.081 ( -0.165 4.703 0.366) 4.720 3.081 ( 0.165 4.703 0.366) 4.720 3.166 ( -1.448 -3.276 -0.158) 3.585 3.166 ( 1.448 -3.276 -0.158) 3.586 3.317 ( -1.851 0.160 0.830) 2.035 3.317 ( 1.851 0.160 0.830) 2.035 3.336 ( -1.133 -1.813 -0.767) 2.271 3.336 ( 1.133 -1.813 -0.767) 2.271 3.425 ( -1.823 2.224 -0.477) 2.915 3.425 ( 1.823 2.224 -0.477) 2.915 3.485 ( -1.787 -3.240 -0.969) 3.825 3.485 ( 1.787 -3.240 -0.969) 3.825 4.059 ( -3.588 4.027 -0.759) 5.447 4.059 ( 3.588 4.027 -0.759) 5.447 4.101 ( -3.197 -0.048 -0.457) 3.230 4.101 ( 3.197 -0.048 -0.457) 3.230 4.357 ( -0.651 2.284 0.384) 2.405 4.357 ( 0.651 2.284 0.384) 2.405 4.377 ( -1.084 0.584 0.263) 1.259 4.377 ( 1.084 0.584 0.263) 1.259 6.014 ( -0.726 2.202 0.466) 2.365 6.014 ( 0.726 2.202 0.466) 2.365 6.061 ( -1.492 -2.533 0.723) 3.027 6.061 ( 1.492 -2.533 0.723) 3.027 6.812 ( -0.283 12.780 -0.480) 12.792 6.812 ( 0.283 12.780 -0.480) 12.792 7.017 ( -1.287 -7.839 -1.433) 8.072 7.017 ( 1.287 -7.839 -1.433) 8.072 7.574 ( -0.612 6.955 -1.502) 7.142 7.574 ( 0.612 6.955 -1.502) 7.142 7.676 ( -0.737 -3.713 -0.639) 3.839 7.676 ( 0.737 -3.713 -0.639) 3.839 7.949 ( -2.567 9.859 4.854) 11.285 7.949 ( 2.567 9.859 4.854) 11.285 8.110 ( -2.023 -6.148 2.011) 6.778 8.110 ( 2.023 -6.148 2.011) 6.778 8.425 ( -1.634 2.727 -2.903) 4.305 8.425 ( 1.634 2.727 -2.903) 4.305 8.483 ( -1.286 -3.500 -0.933) 3.844 8.483 ( 1.286 -3.500 -0.933) 3.844 9.206 ( -0.177 4.866 -0.074) 4.870 9.206 ( 0.177 4.866 -0.074) 4.870 9.262 ( -0.176 -0.785 0.201) 0.830 9.262 ( 0.176 -0.785 0.201) 0.830 ======================= Grid point 182 (57/84) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 0.000 0.000 21.428) 21.428 0.946 ( 0.000 0.000 21.673) 21.673 1.304 ( 0.000 0.000 -15.926) 15.926 1.328 ( 0.000 0.000 -17.124) 17.124 1.906 ( 0.000 0.000 38.581) 38.581 2.183 ( 0.000 0.000 8.086) 8.086 2.282 ( 0.000 0.000 3.278) 3.278 2.320 ( 0.000 0.000 0.803) 0.803 2.332 ( 0.000 0.000 -1.356) 1.356 2.332 ( 0.000 0.000 -7.051) 7.051 2.358 ( 0.000 0.000 -3.287) 3.287 2.520 ( 0.000 0.000 -19.524) 19.524 2.590 ( 0.000 0.000 11.075) 11.075 2.694 ( 0.000 0.000 5.119) 5.119 2.704 ( 0.000 0.000 -1.493) 1.493 2.745 ( 0.000 0.000 -5.988) 5.988 2.761 ( 0.000 0.000 4.027) 4.027 2.786 ( 0.000 0.000 6.288) 6.288 2.863 ( 0.000 0.000 0.072) 0.072 2.867 ( 0.000 0.000 -0.265) 0.265 2.897 ( 0.000 0.000 -4.858) 4.858 3.041 ( 0.000 0.000 -18.425) 18.425 3.171 ( 0.000 0.000 1.883) 1.883 3.209 ( 0.000 0.000 -2.339) 2.339 3.229 ( 0.000 0.000 -0.270) 0.270 3.241 ( 0.000 0.000 3.144) 3.144 3.257 ( 0.000 0.000 -4.234) 4.234 3.298 ( 0.000 0.000 -2.551) 2.551 3.681 ( 0.000 0.000 5.154) 5.154 3.766 ( 0.000 0.000 -2.994) 2.994 3.836 ( 0.000 0.000 1.506) 1.506 3.856 ( 0.000 0.000 -0.848) 0.848 4.172 ( 0.000 0.000 2.069) 2.069 4.176 ( 0.000 0.000 -0.648) 0.648 4.231 ( 0.000 0.000 -1.899) 1.899 4.268 ( 0.000 0.000 -3.233) 3.233 5.344 ( 0.000 0.000 1.753) 1.753 5.378 ( 0.000 0.000 -1.775) 1.775 5.393 ( 0.000 0.000 1.360) 1.360 5.423 ( 0.000 0.000 -1.706) 1.706 6.115 ( 0.000 0.000 4.843) 4.843 6.188 ( 0.000 0.000 -2.162) 2.162 6.401 ( 0.000 0.000 1.421) 1.421 6.430 ( 0.000 0.000 -1.500) 1.500 6.974 ( 0.000 0.000 1.882) 1.882 7.042 ( 0.000 0.000 -5.260) 5.260 7.274 ( 0.000 0.000 15.231) 15.231 7.541 ( 0.000 0.000 -10.592) 10.592 7.906 ( 0.000 0.000 2.356) 2.356 7.934 ( 0.000 0.000 -0.072) 0.072 7.961 ( 0.000 0.000 0.878) 0.878 7.975 ( 0.000 0.000 -0.447) 0.447 8.211 ( 0.000 0.000 -0.774) 0.774 8.252 ( 0.000 0.000 -4.451) 4.451 8.405 ( 0.000 0.000 0.063) 0.063 8.409 ( 0.000 0.000 -0.278) 0.278 8.514 ( 0.000 0.000 3.138) 3.138 8.581 ( 0.000 0.000 -2.977) 2.977 9.115 ( 0.000 0.000 3.580) 3.580 9.164 ( 0.000 0.000 -1.094) 1.094 ======================= Grid point 183 (58/84) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 7.151 0.000 19.291) 20.574 1.063 ( 11.753 0.000 18.209) 21.672 1.348 ( 4.874 0.000 -16.683) 17.380 1.396 ( 7.048 0.000 -15.320) 16.864 1.988 ( 1.433 0.000 26.658) 26.697 2.103 ( -0.589 0.000 15.042) 15.054 2.135 ( -10.764 0.000 2.625) 11.079 2.183 ( -9.303 0.000 -2.113) 9.540 2.236 ( -8.839 0.000 -4.330) 9.843 2.427 ( 4.758 0.000 0.321) 4.769 2.446 ( 4.377 0.000 -1.533) 4.638 2.567 ( 2.130 0.000 -10.016) 10.240 2.610 ( 1.883 0.000 6.222) 6.501 2.696 ( 2.074 0.000 -1.253) 2.423 2.771 ( 5.998 0.000 -0.109) 5.999 2.798 ( 5.023 0.000 -2.924) 5.812 2.800 ( 1.422 0.000 6.011) 6.177 2.805 ( 4.046 0.000 4.204) 5.834 2.862 ( -0.306 0.000 0.251) 0.396 2.868 ( 0.368 0.000 -0.287) 0.466 2.906 ( 0.836 0.000 -4.456) 4.534 3.053 ( 0.351 0.000 -12.004) 12.009 3.126 ( -4.899 0.000 -0.386) 4.914 3.167 ( -0.219 0.000 -7.934) 7.937 3.235 ( -0.500 0.000 2.795) 2.839 3.268 ( 1.431 0.000 -0.442) 1.498 3.288 ( -1.041 0.000 -2.411) 2.626 3.304 ( 4.110 0.000 -3.123) 5.162 3.555 ( -10.827 0.000 5.445) 12.119 3.665 ( -8.797 0.000 -4.722) 9.985 3.806 ( -2.024 0.000 2.613) 3.305 3.875 ( -1.505 0.000 -3.891) 4.172 4.194 ( 2.900 0.000 1.206) 3.141 4.232 ( 0.991 0.000 -1.309) 1.642 4.241 ( 4.259 0.000 1.233) 4.434 4.297 ( 2.197 0.000 -2.912) 3.648 5.399 ( 0.627 0.000 1.175) 1.332 5.426 ( 0.201 0.000 -1.498) 1.512 5.429 ( 7.200 0.000 0.674) 7.232 5.458 ( 9.249 0.000 -2.870) 9.684 6.104 ( -1.348 0.000 3.788) 4.021 6.170 ( -1.817 0.000 -2.317) 2.944 6.398 ( -0.248 0.000 1.204) 1.229 6.423 ( -0.684 0.000 -1.307) 1.475 6.907 ( -6.311 0.000 1.871) 6.583 6.961 ( -7.262 0.000 -3.414) 8.024 7.323 ( 4.171 0.000 13.317) 13.955 7.562 ( 1.608 0.000 -8.979) 9.122 7.879 ( -2.364 0.000 5.000) 5.531 7.950 ( 1.175 0.000 -0.985) 1.533 7.964 ( 0.257 0.000 0.783) 0.825 7.975 ( 0.055 0.000 -0.352) 0.356 8.106 ( -9.166 0.000 2.078) 9.399 8.203 ( -4.982 0.000 -6.654) 8.312 8.405 ( -0.039 0.000 0.037) 0.054 8.408 ( -0.091 0.000 -0.256) 0.271 8.544 ( 2.872 0.000 2.739) 3.969 8.598 ( 1.632 0.000 -2.308) 2.827 9.117 ( 0.108 0.000 3.148) 3.149 9.158 ( -0.666 0.000 -0.707) 0.972 ======================= Grid point 184 (59/84) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 13.945 0.000 14.014) 19.770 1.331 ( 16.364 0.000 12.236) 20.433 1.478 ( 8.274 0.000 -14.993) 17.124 1.567 ( 11.067 0.000 -11.334) 15.841 1.815 ( -12.155 0.000 11.508) 16.738 1.909 ( -13.786 0.000 4.386) 14.467 1.996 ( -11.066 0.000 -4.169) 11.826 2.012 ( -12.739 0.000 -8.310) 15.209 2.334 ( 14.957 0.000 25.016) 29.146 2.491 ( 2.363 0.000 -0.064) 2.363 2.502 ( 1.822 0.000 -1.108) 2.132 2.577 ( -0.427 0.000 2.502) 2.538 2.638 ( 1.555 0.000 5.513) 5.728 2.762 ( 2.977 0.000 -4.777) 5.629 2.827 ( 1.153 0.000 4.378) 4.527 2.853 ( -0.590 0.000 0.938) 1.108 2.863 ( 1.524 0.000 6.175) 6.360 2.885 ( 1.495 0.000 -0.175) 1.505 2.887 ( 5.527 0.000 0.562) 5.555 2.915 ( 7.390 0.000 1.676) 7.578 2.920 ( 0.434 0.000 -2.823) 2.856 3.040 ( -3.833 0.000 -1.737) 4.208 3.042 ( -0.852 0.000 -3.099) 3.214 3.180 ( 1.432 0.000 -17.916) 17.973 3.228 ( -0.108 0.000 1.534) 1.537 3.263 ( -1.573 0.000 -1.829) 2.412 3.305 ( -0.197 0.000 -1.946) 1.956 3.325 ( -6.995 0.000 1.333) 7.121 3.380 ( -0.464 0.000 0.886) 1.001 3.498 ( -8.183 0.000 -8.333) 11.679 3.763 ( -1.947 0.000 0.271) 1.966 3.815 ( -4.188 0.000 -4.918) 6.460 4.239 ( 1.915 0.000 2.210) 2.924 4.258 ( 1.136 0.000 0.380) 1.198 4.310 ( 2.824 0.000 0.239) 2.834 4.331 ( 1.371 0.000 -1.503) 2.034 5.413 ( 0.805 0.000 0.646) 1.032 5.428 ( 0.034 0.000 -0.919) 0.920 5.581 ( 8.876 0.000 2.500) 9.221 5.655 ( 9.657 0.000 -5.549) 11.137 6.059 ( -3.021 0.000 1.561) 3.401 6.126 ( -3.038 0.000 -4.571) 5.489 6.394 ( -0.110 0.000 0.637) 0.647 6.409 ( -0.833 0.000 -0.790) 1.149 6.790 ( -5.194 0.000 1.799) 5.497 6.823 ( -6.696 0.000 -1.647) 6.896 7.405 ( 4.714 0.000 11.963) 12.859 7.568 ( -1.809 0.000 -1.578) 2.401 7.834 ( -1.610 0.000 7.606) 7.775 7.936 ( -5.365 0.000 7.260) 9.027 7.969 ( 0.320 0.000 0.538) 0.625 7.976 ( -0.009 0.000 -0.103) 0.104 7.991 ( 0.373 0.000 -9.039) 9.047 8.102 ( -5.207 0.000 -9.401) 10.747 8.404 ( -0.023 0.000 -0.031) 0.038 8.406 ( -0.107 0.000 -0.196) 0.223 8.600 ( 2.809 0.000 1.794) 3.333 8.629 ( 1.321 0.000 -0.941) 1.622 9.118 ( 0.059 0.000 2.399) 2.399 9.141 ( -1.053 0.000 0.186) 1.069 ======================= Grid point 185 (60/84) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( -13.092 0.000 7.025) 14.858 1.455 ( 13.092 0.000 7.025) 14.858 1.633 ( -16.085 0.000 7.499) 17.747 1.633 ( 16.085 0.000 7.499) 17.747 1.781 ( -10.613 0.000 -6.824) 12.618 1.781 ( 10.613 0.000 -6.824) 12.618 1.782 ( -11.975 0.000 -7.278) 14.013 1.782 ( 11.975 0.000 -7.278) 14.013 2.516 ( -0.310 0.000 -0.610) 0.684 2.516 ( 0.310 0.000 -0.610) 0.684 2.539 ( -5.311 0.000 10.186) 11.487 2.539 ( 5.311 0.000 10.186) 11.487 2.708 ( -6.620 0.000 8.166) 10.513 2.708 ( 6.620 0.000 8.166) 10.513 2.842 ( -0.635 0.000 2.180) 2.270 2.842 ( 0.635 0.000 2.180) 2.270 2.912 ( -3.125 0.000 3.091) 4.395 2.912 ( 3.125 0.000 3.091) 4.395 2.914 ( -1.190 0.000 -0.718) 1.390 2.914 ( 1.190 0.000 -0.718) 1.390 3.019 ( -1.426 0.000 -4.864) 5.069 3.019 ( 1.426 0.000 -4.864) 5.069 3.084 ( -10.480 0.000 2.670) 10.815 3.084 ( 10.480 0.000 2.670) 10.815 3.237 ( -1.072 0.000 -0.423) 1.152 3.237 ( 1.072 0.000 -0.423) 1.152 3.276 ( -5.320 0.000 -10.144) 11.455 3.276 ( 5.320 0.000 -10.144) 11.455 3.411 ( -2.463 0.000 -6.124) 6.600 3.411 ( 2.463 0.000 -6.124) 6.600 3.756 ( -1.547 0.000 -2.740) 3.146 3.756 ( 1.547 0.000 -2.740) 3.146 4.263 ( -0.562 0.000 1.572) 1.670 4.263 ( 0.562 0.000 1.572) 1.670 4.340 ( -0.527 0.000 -0.327) 0.621 4.340 ( 0.527 0.000 -0.327) 0.621 5.425 ( -0.455 0.000 -0.123) 0.471 5.425 ( 0.455 0.000 -0.123) 0.471 5.716 ( -3.931 0.000 0.928) 4.039 5.716 ( 3.931 0.000 0.928) 4.039 6.057 ( -3.502 0.000 -5.220) 6.286 6.057 ( 3.502 0.000 -5.220) 6.286 6.397 ( -0.409 0.000 -0.090) 0.419 6.397 ( 0.409 0.000 -0.090) 0.419 6.748 ( -0.968 0.000 0.737) 1.217 6.748 ( 0.968 0.000 0.737) 1.217 7.497 ( -5.068 0.000 8.651) 10.026 7.497 ( 5.068 0.000 8.651) 10.026 7.851 ( -3.231 0.000 4.474) 5.519 7.851 ( 3.231 0.000 4.474) 5.519 7.974 ( -0.183 0.000 0.218) 0.285 7.974 ( 0.183 0.000 0.218) 0.285 8.027 ( -2.987 0.000 -9.449) 9.910 8.027 ( 2.987 0.000 -9.449) 9.910 8.405 ( -0.047 0.000 -0.115) 0.124 8.405 ( 0.047 0.000 -0.115) 0.124 8.635 ( -0.803 0.000 0.546) 0.971 8.635 ( 0.803 0.000 0.546) 0.971 9.124 ( -0.665 0.000 1.325) 1.482 9.124 ( 0.665 0.000 1.325) 1.482 ======================= Grid point 189 (61/84) ======================= q-point: ( 0.00 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 0.000 11.555 17.479) 20.953 1.113 ( 0.000 14.171 17.944) 22.865 1.380 ( 0.000 7.456 -14.697) 16.480 1.444 ( 0.000 10.521 -14.653) 18.039 2.012 ( 0.000 11.038 32.637) 34.453 2.178 ( 0.000 -0.138 7.419) 7.420 2.294 ( 0.000 -1.263 -4.975) 5.133 2.355 ( 0.000 4.907 2.051) 5.318 2.364 ( 0.000 5.425 3.988) 6.733 2.375 ( 0.000 3.827 -3.080) 4.913 2.429 ( 0.000 4.543 -4.600) 6.466 2.566 ( 0.000 3.993 -14.052) 14.608 2.591 ( 0.000 0.131 8.745) 8.746 2.679 ( 0.000 -0.265 4.465) 4.473 2.699 ( 0.000 -0.861 -4.175) 4.263 2.711 ( 0.000 1.219 -2.609) 2.880 2.748 ( 0.000 -0.512 5.894) 5.917 2.902 ( 0.000 7.492 2.664) 7.952 2.912 ( 0.000 4.447 -0.415) 4.467 2.921 ( 0.000 5.026 -0.049) 5.027 2.983 ( 0.000 7.390 -3.195) 8.051 3.055 ( 0.000 2.552 -15.458) 15.667 3.156 ( 0.000 -1.436 1.382) 1.993 3.183 ( 0.000 -1.404 -2.304) 2.698 3.224 ( 0.000 0.776 -0.497) 0.921 3.256 ( 0.000 0.143 -3.623) 3.626 3.296 ( 0.000 4.048 0.651) 4.100 3.347 ( 0.000 3.653 -2.906) 4.668 3.665 ( 0.000 -1.513 4.852) 5.082 3.749 ( 0.000 -1.758 -3.244) 3.690 3.841 ( 0.000 0.643 1.506) 1.637 3.854 ( 0.000 0.353 0.168) 0.392 4.170 ( 0.000 -0.036 2.024) 2.024 4.175 ( 0.000 -0.099 -0.478) 0.488 4.220 ( 0.000 -1.095 -1.848) 2.148 4.253 ( 0.000 -1.417 -2.985) 3.304 5.378 ( 0.000 3.512 1.646) 3.879 5.406 ( 0.000 3.220 -1.159) 3.423 5.587 ( 0.000 15.836 -0.229) 15.837 5.612 ( 0.000 19.746 -3.780) 20.105 6.103 ( 0.000 -1.106 4.778) 4.904 6.176 ( 0.000 -1.077 -2.214) 2.462 6.440 ( 0.000 3.707 1.116) 3.871 6.469 ( 0.000 3.599 -1.774) 4.012 6.977 ( 0.000 0.565 1.599) 1.696 7.031 ( 0.000 -0.725 -4.120) 4.183 7.306 ( 0.000 3.305 14.536) 14.907 7.543 ( 0.000 0.216 -7.341) 7.345 7.853 ( 0.000 -3.647 1.600) 3.983 7.886 ( 0.000 -6.824 2.810) 7.380 7.928 ( 0.000 -0.548 1.501) 1.598 8.017 ( 0.000 3.331 -1.849) 3.810 8.218 ( 0.000 -1.595 -2.243) 2.752 8.246 ( 0.000 3.212 -4.522) 5.546 8.492 ( 0.000 7.111 0.023) 7.112 8.498 ( 0.000 7.815 -0.489) 7.830 8.510 ( 0.000 0.358 3.664) 3.681 8.580 ( 0.000 0.473 -2.883) 2.922 9.095 ( 0.000 -2.054 3.425) 3.994 9.142 ( 0.000 -2.270 -1.042) 2.498 ======================= Grid point 190 (62/84) ======================= q-point: ( 0.17 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 3.657 8.694 17.830) 20.171 1.219 ( 9.042 11.983 14.285) 20.723 1.411 ( 4.228 6.994 -14.917) 17.009 1.515 ( 6.901 10.117 -12.625) 17.588 2.033 ( -7.788 2.650 12.928) 15.323 2.129 ( -5.066 2.780 8.970) 10.670 2.154 ( -1.426 4.092 7.767) 8.894 2.239 ( -7.854 4.701 -0.162) 9.155 2.290 ( -5.308 5.762 2.400) 8.193 2.480 ( 3.842 4.147 -0.790) 5.708 2.497 ( 5.193 5.068 -0.520) 7.275 2.593 ( 1.090 1.729 -0.541) 2.115 2.625 ( 2.280 1.885 2.486) 3.864 2.703 ( 4.095 1.444 -3.604) 5.643 2.739 ( 3.031 -0.957 1.849) 3.677 2.763 ( 5.087 -0.505 -0.926) 5.195 2.783 ( 4.143 -0.769 1.577) 4.499 2.901 ( -0.249 4.301 0.898) 4.401 2.925 ( 0.564 5.300 0.057) 5.330 2.931 ( 1.653 6.843 1.067) 7.120 2.981 ( 0.265 6.536 -3.436) 7.389 3.076 ( 0.935 3.254 -8.604) 9.246 3.130 ( -4.082 0.698 -0.351) 4.157 3.155 ( 0.212 -0.626 -4.959) 5.002 3.226 ( -0.153 -0.591 -2.149) 2.233 3.246 ( -1.240 -0.694 -3.265) 3.561 3.330 ( 2.580 3.126 -0.630) 4.102 3.354 ( 1.105 3.579 -2.102) 4.295 3.573 ( -8.244 1.660 4.815) 9.691 3.671 ( -7.377 0.614 -4.401) 8.612 3.801 ( -2.552 -0.349 2.784) 3.792 3.866 ( -1.355 -0.608 -3.291) 3.611 4.184 ( 2.202 -0.851 1.111) 2.609 4.219 ( 0.889 -1.174 -1.289) 1.957 4.233 ( 3.950 -0.647 1.310) 4.211 4.282 ( 2.193 -1.398 -2.505) 3.611 5.424 ( 4.047 3.212 1.259) 5.318 5.447 ( 3.665 3.261 -0.890) 4.986 5.602 ( 2.054 15.202 0.648) 15.354 5.651 ( 4.534 17.935 -5.291) 19.241 6.094 ( -1.218 -0.999 3.670) 3.994 6.157 ( -1.985 -1.188 -2.231) 3.214 6.440 ( 0.093 3.943 0.989) 4.066 6.465 ( -0.359 3.927 -1.506) 4.222 6.909 ( -6.457 0.574 1.603) 6.678 6.956 ( -7.049 -0.219 -3.096) 7.703 7.345 ( 3.390 2.345 13.426) 14.044 7.555 ( 0.729 -0.610 -5.110) 5.197 7.843 ( -1.075 -3.325 2.362) 4.218 7.868 ( -2.344 -6.327 7.330) 9.962 7.919 ( -0.221 -1.137 -3.010) 3.226 8.024 ( 0.521 2.504 -3.925) 4.685 8.177 ( -4.427 1.527 -2.007) 5.095 8.203 ( -3.102 4.796 -3.276) 6.585 8.486 ( -0.100 6.213 0.486) 6.233 8.494 ( -0.316 7.738 -0.468) 7.759 8.543 ( 2.676 0.899 2.430) 3.725 8.595 ( 1.466 0.224 -2.257) 2.701 9.096 ( 0.076 -2.101 3.066) 3.718 9.136 ( -0.636 -2.235 -0.699) 2.427 ======================= Grid point 191 (63/84) ======================= q-point: ( 0.33 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 12.184 3.745 13.488) 18.557 1.403 ( 10.317 5.586 4.141) 12.441 1.547 ( 9.641 7.202 -6.677) 13.762 1.671 ( 8.908 8.113 -8.707) 14.865 1.823 ( -11.329 1.491 8.125) 14.021 1.907 ( -12.885 0.928 0.824) 12.945 2.040 ( -11.321 4.761 -1.501) 12.373 2.091 ( -10.241 6.038 -4.932) 12.871 2.415 ( 12.403 7.882 17.882) 23.146 2.531 ( 2.130 2.896 -0.190) 3.600 2.560 ( 1.381 5.190 2.585) 5.961 2.606 ( 0.069 2.886 2.194) 3.626 2.658 ( 2.723 2.534 6.028) 7.083 2.788 ( 2.189 1.235 -2.824) 3.780 2.801 ( 4.033 0.025 3.096) 5.084 2.847 ( 3.223 0.265 -0.493) 3.271 2.883 ( 5.187 -1.217 1.668) 5.582 2.923 ( 3.010 3.819 0.730) 4.917 2.929 ( 0.473 5.727 -0.283) 5.754 2.954 ( 1.190 5.228 -0.292) 5.370 2.997 ( 0.721 5.063 0.881) 5.190 3.053 ( -3.454 2.622 -0.078) 4.337 3.066 ( -1.560 2.847 -2.194) 3.918 3.161 ( -1.177 -2.788 -3.694) 4.775 3.205 ( -1.425 0.872 -7.135) 7.328 3.245 ( 1.129 0.448 -8.047) 8.138 3.355 ( -1.645 1.874 2.086) 3.251 3.385 ( 0.817 2.054 -1.649) 2.758 3.427 ( -4.165 6.920 1.149) 8.158 3.526 ( -7.031 3.057 -6.727) 10.199 3.755 ( -1.944 -0.802 0.383) 2.138 3.809 ( -4.141 -0.555 -4.871) 6.417 4.223 ( 1.843 -1.504 1.918) 3.056 4.243 ( 1.018 -1.441 0.111) 1.768 4.298 ( 2.703 -1.095 0.520) 2.963 4.317 ( 1.403 -1.379 -1.143) 2.275 5.486 ( 2.299 6.058 0.767) 6.525 5.503 ( 1.709 6.120 -0.827) 6.407 5.681 ( 6.564 10.931 2.850) 13.065 5.769 ( 6.782 11.919 -6.341) 15.108 6.050 ( -3.179 -0.745 1.288) 3.510 6.110 ( -3.046 -1.453 -4.063) 5.282 6.447 ( 0.619 4.990 0.585) 5.063 6.460 ( -0.175 4.947 -0.728) 5.004 6.785 ( -5.917 -0.218 1.515) 6.112 6.816 ( -7.148 -0.440 -1.812) 7.388 7.412 ( 3.864 0.987 12.271) 12.903 7.546 ( -2.094 -1.796 2.303) 3.593 7.812 ( -1.869 -1.935 7.193) 7.679 7.825 ( -1.645 -5.014 3.826) 6.518 7.929 ( 1.240 -1.790 -6.872) 7.209 8.016 ( -2.020 -0.707 -9.671) 9.905 8.108 ( -1.605 7.550 1.424) 7.849 8.151 ( -2.504 6.473 -3.225) 7.653 8.486 ( 0.098 7.078 0.126) 7.079 8.490 ( -0.149 7.771 -0.223) 7.776 8.594 ( 2.540 -0.278 1.636) 3.034 8.622 ( 1.117 -0.415 -0.965) 1.534 9.097 ( 0.106 -2.046 2.297) 3.078 9.120 ( -0.987 -2.114 0.130) 2.337 ======================= Grid point 192 (64/84) ======================= q-point: (-0.50 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( -11.672 0.888 5.599) 12.976 1.452 ( 11.672 0.888 5.599) 12.976 1.662 ( -10.109 2.350 4.526) 11.323 1.662 ( 10.109 2.350 4.526) 11.323 1.817 ( -11.603 5.693 -2.432) 13.151 1.817 ( 11.603 5.693 -2.432) 13.151 1.895 ( -10.227 7.981 -6.178) 14.369 1.895 ( 10.227 7.981 -6.178) 14.369 2.551 ( -1.627 2.888 2.385) 4.084 2.551 ( 1.627 2.888 2.385) 4.084 2.583 ( -2.867 4.046 4.750) 6.867 2.583 ( 2.867 4.046 4.750) 6.867 2.747 ( -5.695 3.335 6.807) 9.481 2.747 ( 5.695 3.335 6.807) 9.481 2.863 ( -3.021 2.199 3.865) 5.376 2.863 ( 3.021 2.199 3.865) 5.376 2.918 ( -2.225 3.564 -1.592) 4.493 2.918 ( 2.225 3.564 -1.592) 4.493 2.992 ( -2.877 4.811 -0.069) 5.606 2.992 ( 2.877 4.811 -0.069) 5.606 3.019 ( -2.842 0.350 -2.507) 3.806 3.019 ( 2.842 0.350 -2.507) 3.806 3.070 ( -6.738 -0.133 3.216) 7.468 3.070 ( 6.738 -0.133 3.216) 7.468 3.223 ( -2.755 1.478 -5.298) 6.151 3.223 ( 2.755 1.478 -5.298) 6.151 3.343 ( -3.469 2.985 -3.025) 5.486 3.343 ( 3.469 2.985 -3.025) 5.486 3.449 ( -2.496 4.620 -6.127) 8.069 3.449 ( 2.496 4.620 -6.127) 8.069 3.748 ( -1.652 -0.727 -2.796) 3.328 3.748 ( 1.652 -0.727 -2.796) 3.328 4.247 ( -0.596 -1.559 1.292) 2.111 4.247 ( 0.596 -1.559 1.292) 2.111 4.327 ( -0.462 -1.299 -0.093) 1.382 4.327 ( 0.462 -1.299 -0.093) 1.382 5.511 ( -0.531 7.766 -0.085) 7.785 5.511 ( 0.531 7.766 -0.085) 7.785 5.801 ( -4.477 8.795 1.446) 9.974 5.801 ( 4.477 8.795 1.446) 9.974 6.043 ( -3.360 -1.102 -5.471) 6.515 6.043 ( 3.360 -1.102 -5.471) 6.515 6.457 ( -0.305 6.006 0.034) 6.014 6.457 ( 0.305 6.006 0.034) 6.014 6.733 ( -1.003 -1.212 0.332) 1.608 6.733 ( 1.003 -1.212 0.332) 1.608 7.485 ( -3.976 -0.706 9.602) 10.416 7.485 ( 3.976 -0.706 9.602) 10.416 7.802 ( -0.691 -3.067 4.541) 5.523 7.802 ( 0.691 -3.067 4.541) 5.523 7.965 ( -2.691 -1.276 -9.366) 9.828 7.965 ( 2.691 -1.276 -9.366) 9.828 8.114 ( -1.457 7.752 -1.079) 7.961 8.114 ( 1.457 7.752 -1.079) 7.961 8.488 ( -0.072 7.626 -0.039) 7.626 8.488 ( 0.072 7.626 -0.039) 7.626 8.626 ( -0.789 -0.731 0.474) 1.176 8.626 ( 0.789 -0.731 0.474) 1.176 9.104 ( -0.649 -2.005 1.223) 2.437 9.104 ( 0.649 -2.005 1.223) 2.437 ======================= Grid point 196 (65/84) ======================= q-point: ( 0.00 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 0.000 16.161 10.932) 19.512 1.393 ( 0.000 13.954 13.894) 19.692 1.565 ( 0.000 10.906 -10.618) 15.221 1.663 ( 0.000 10.693 -10.973) 15.321 2.176 ( 0.000 1.015 5.665) 5.756 2.283 ( 0.000 -0.069 -5.115) 5.115 2.302 ( 0.000 14.125 16.114) 21.428 2.442 ( 0.000 4.855 4.050) 6.323 2.459 ( 0.000 3.130 -2.441) 3.969 2.485 ( 0.000 5.681 5.838) 8.146 2.509 ( 0.000 4.605 -3.264) 5.644 2.615 ( 0.000 3.319 6.014) 6.869 2.644 ( 0.000 3.496 -7.848) 8.592 2.695 ( 0.000 1.547 1.728) 2.320 2.716 ( 0.000 2.939 -3.804) 4.807 2.763 ( 0.000 3.095 -5.846) 6.615 2.782 ( 0.000 5.039 12.321) 13.311 3.001 ( 0.000 4.455 -2.721) 5.221 3.024 ( 0.000 4.383 0.653) 4.432 3.036 ( 0.000 6.004 1.447) 6.176 3.104 ( 0.000 1.005 -0.019) 1.006 3.152 ( 0.000 0.770 -0.639) 1.000 3.160 ( 0.000 5.737 -0.753) 5.786 3.182 ( 0.000 7.079 -11.423) 13.438 3.273 ( 0.000 2.060 -1.171) 2.370 3.278 ( 0.000 4.889 -1.932) 5.257 3.392 ( 0.000 6.365 -2.313) 6.772 3.418 ( 0.000 3.739 -2.619) 4.565 3.628 ( 0.000 -2.276 4.212) 4.788 3.709 ( 0.000 -2.090 -3.716) 4.264 3.863 ( 0.000 1.612 1.834) 2.442 3.879 ( 0.000 2.168 0.340) 2.194 4.173 ( 0.000 -0.223 0.068) 0.234 4.179 ( 0.000 1.209 1.569) 1.981 4.197 ( 0.000 -0.925 -1.573) 1.825 4.226 ( 0.000 -0.687 -2.260) 2.362 5.481 ( 0.000 7.102 1.426) 7.244 5.503 ( 0.000 6.860 -0.833) 6.910 5.976 ( 0.000 22.788 1.534) 22.839 6.046 ( 0.000 22.802 -6.232) 23.638 6.078 ( 0.000 -1.214 4.588) 4.746 6.154 ( 0.000 -0.759 -2.856) 2.955 6.520 ( 0.000 3.862 0.216) 3.868 6.545 ( 0.000 3.619 -2.386) 4.335 7.014 ( 0.000 3.760 1.208) 3.949 7.040 ( 0.000 2.363 -1.497) 2.797 7.400 ( 0.000 6.267 12.510) 13.992 7.551 ( 0.000 0.581 1.528) 1.634 7.780 ( 0.000 -3.809 -0.157) 3.812 7.785 ( 0.000 -2.590 0.008) 2.590 7.922 ( 0.000 -0.033 1.592) 1.592 8.052 ( 0.000 0.521 -7.765) 7.782 8.228 ( 0.000 1.891 2.215) 2.913 8.297 ( 0.000 1.100 -4.611) 4.740 8.547 ( 0.000 4.911 1.892) 5.263 8.576 ( 0.000 3.059 -0.651) 3.127 8.692 ( 0.000 11.124 -0.202) 11.126 8.695 ( 0.000 10.353 -0.548) 10.367 9.038 ( 0.000 -3.802 2.850) 4.751 9.078 ( 0.000 -4.300 -0.958) 4.405 ======================= Grid point 197 (66/84) ======================= q-point: ( 0.17 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( -0.701 14.665 12.913) 19.553 1.459 ( 4.809 12.635 8.553) 15.997 1.587 ( 3.442 10.207 -8.297) 13.597 1.717 ( 5.152 9.560 -9.278) 14.283 2.072 ( -9.655 2.189 5.021) 11.101 2.151 ( -10.673 1.254 -2.356) 11.001 2.308 ( -4.285 6.823 3.295) 8.705 2.335 ( -6.282 4.852 0.892) 7.987 2.474 ( 3.771 11.965 8.395) 15.095 2.549 ( 3.104 2.822 -0.415) 4.216 2.593 ( 6.154 3.251 1.970) 7.233 2.623 ( 1.364 2.422 3.415) 4.403 2.672 ( 0.799 2.851 2.514) 3.884 2.732 ( 4.643 0.618 -3.772) 6.014 2.772 ( 4.366 2.141 0.019) 4.863 2.790 ( 2.660 7.083 6.567) 10.018 2.812 ( 4.409 3.060 -3.405) 6.356 2.980 ( -1.295 4.134 -1.731) 4.665 3.029 ( 0.949 4.157 1.526) 4.529 3.074 ( 2.284 6.691 0.355) 7.079 3.106 ( -0.034 3.155 0.012) 3.156 3.145 ( -0.956 3.109 -1.861) 3.747 3.151 ( 0.007 2.271 -0.583) 2.344 3.196 ( -0.572 5.756 -6.925) 9.023 3.247 ( -0.447 4.634 -1.190) 4.805 3.281 ( -0.227 4.742 -5.697) 7.416 3.403 ( 0.802 4.989 -1.857) 5.383 3.420 ( 0.429 3.429 -2.193) 4.093 3.600 ( -2.624 0.618 3.766) 4.631 3.684 ( -2.810 0.397 -4.394) 5.231 3.807 ( -4.595 1.399 3.245) 5.796 3.866 ( -2.244 0.794 -2.316) 3.321 4.170 ( 0.740 -0.446 0.780) 1.164 4.195 ( 0.512 -0.980 -1.154) 1.598 4.224 ( 3.095 -0.144 1.032) 3.266 4.254 ( 2.116 -0.954 -1.533) 2.781 5.521 ( 4.221 6.827 1.345) 8.139 5.545 ( 4.259 6.914 -0.940) 8.175 5.970 ( -0.725 20.954 2.137) 21.075 6.052 ( 0.612 20.285 -6.188) 21.217 6.073 ( -0.585 0.240 3.077) 3.142 6.133 ( -2.201 -1.000 -2.432) 3.429 6.527 ( 0.985 4.583 0.222) 4.693 6.550 ( 0.682 4.278 -2.177) 4.849 6.949 ( -6.399 4.091 1.220) 7.692 6.975 ( -6.415 2.986 -1.456) 7.224 7.419 ( 1.837 5.403 12.322) 13.579 7.547 ( -0.668 -0.019 3.571) 3.633 7.770 ( -0.786 -3.193 0.609) 3.344 7.793 ( 0.304 -1.614 0.450) 1.702 7.910 ( -0.810 0.003 -1.066) 1.339 8.038 ( -1.497 -0.066 -9.029) 9.153 8.233 ( 0.547 3.598 2.471) 4.399 8.297 ( -0.147 2.903 -3.984) 4.931 8.552 ( 0.738 4.125 2.447) 4.852 8.587 ( 1.085 2.766 -0.781) 3.072 8.685 ( -0.686 10.567 0.126) 10.590 8.696 ( -0.021 9.730 -0.958) 9.777 9.040 ( 0.247 -3.522 2.535) 4.347 9.074 ( -0.376 -4.010 -0.684) 4.085 ======================= Grid point 198 (67/84) ======================= q-point: ( 0.33 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 6.614 10.055 11.701) 16.785 1.542 ( 4.107 8.772 -3.126) 10.178 1.698 ( 6.259 7.359 2.212) 9.911 1.804 ( 1.292 5.292 -3.419) 6.431 1.886 ( -7.600 4.948 4.319) 10.044 1.978 ( -4.714 6.330 -4.259) 8.968 2.146 ( -10.510 5.715 2.317) 12.186 2.212 ( -8.039 6.090 -3.567) 10.698 2.560 ( 2.914 3.853 4.416) 6.545 2.606 ( 3.862 5.368 0.309) 6.620 2.633 ( -0.883 1.039 3.735) 3.976 2.667 ( 1.363 4.293 0.546) 4.537 2.710 ( 3.817 0.919 5.855) 7.050 2.792 ( 0.848 -0.993 -0.843) 1.554 2.874 ( 5.611 3.394 -0.971) 6.630 2.879 ( 7.344 8.803 7.803) 13.868 2.908 ( 5.411 2.598 -3.806) 7.107 2.988 ( 1.985 3.540 -0.840) 4.144 3.037 ( -0.246 4.279 0.597) 4.327 3.089 ( -0.394 5.653 -0.876) 5.734 3.115 ( 0.335 5.952 0.733) 6.006 3.120 ( -1.881 3.723 0.312) 4.183 3.142 ( -2.821 3.987 -1.176) 5.024 3.157 ( -0.539 5.988 -0.640) 6.046 3.241 ( 0.134 5.136 -0.270) 5.145 3.323 ( 4.128 5.804 -10.444) 12.641 3.395 ( -2.853 3.848 1.048) 4.904 3.429 ( -0.110 2.746 -1.990) 3.393 3.555 ( -1.284 5.221 0.986) 5.466 3.611 ( -4.129 5.422 -3.797) 7.802 3.736 ( -2.485 -1.042 1.085) 2.905 3.800 ( -4.460 -0.079 -4.670) 6.458 4.192 ( 1.390 -1.363 1.220) 2.298 4.210 ( 0.639 -1.633 -0.342) 1.787 4.275 ( 2.145 -1.134 0.723) 2.532 4.288 ( 1.345 -1.234 -0.530) 1.901 5.617 ( 5.486 7.633 1.099) 9.464 5.639 ( 5.134 8.196 -0.944) 9.718 5.953 ( -0.718 12.986 3.313) 13.422 6.044 ( -3.336 1.174 0.712) 3.608 6.065 ( 0.724 15.198 -6.787) 16.661 6.090 ( -1.486 1.826 -1.780) 2.951 6.563 ( 3.027 6.696 0.056) 7.348 6.575 ( 2.152 6.327 -1.162) 6.783 6.813 ( -7.502 4.152 0.993) 8.631 6.835 ( -7.975 3.495 -1.347) 8.811 7.456 ( 2.011 3.740 11.503) 12.262 7.524 ( -1.657 0.078 7.102) 7.294 7.757 ( -0.387 -2.200 2.003) 3.000 7.784 ( -1.235 -0.351 3.624) 3.845 7.913 ( 1.319 0.102 -7.730) 7.842 7.999 ( -2.559 -0.276 -10.565) 10.874 8.248 ( 1.047 6.207 1.799) 6.547 8.288 ( -0.814 5.867 -2.423) 6.400 8.578 ( 1.972 2.649 2.653) 4.236 8.611 ( 1.278 1.853 -0.224) 2.262 8.669 ( -0.842 9.652 0.279) 9.693 8.689 ( -0.820 8.571 -1.377) 8.720 9.046 ( 0.349 -2.958 1.783) 3.471 9.065 ( -0.606 -3.317 -0.013) 3.372 ======================= Grid point 199 (68/84) ======================= q-point: (-0.50 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( -9.247 5.130 4.720) 11.580 1.511 ( 9.247 5.130 4.720) 11.580 1.737 ( -5.818 5.472 0.599) 8.009 1.737 ( 5.818 5.472 0.599) 8.009 1.943 ( -10.517 6.894 3.007) 12.930 1.943 ( 10.517 6.894 3.007) 12.930 2.058 ( -8.059 8.148 -5.544) 12.731 2.058 ( 8.059 8.148 -5.544) 12.731 2.600 ( -1.981 1.859 5.072) 5.754 2.600 ( 1.981 1.859 5.072) 5.754 2.665 ( -1.722 3.584 -1.595) 4.284 2.665 ( 1.722 3.584 -1.595) 4.284 2.769 ( -2.558 -0.694 2.413) 3.585 2.769 ( 2.558 -0.694 2.413) 3.585 2.954 ( -2.074 4.570 1.203) 5.161 2.954 ( 2.074 4.570 1.203) 5.161 2.999 ( -3.602 2.615 -3.191) 5.477 2.999 ( 3.602 2.615 -3.191) 5.477 3.048 ( -4.432 3.228 1.654) 5.727 3.048 ( 4.432 3.228 1.654) 5.727 3.095 ( -0.662 7.372 1.593) 7.571 3.095 ( 0.662 7.372 1.593) 7.571 3.140 ( -1.220 8.273 -0.722) 8.393 3.140 ( 1.220 8.273 -0.722) 8.393 3.297 ( -5.824 4.975 3.081) 8.256 3.297 ( 5.824 4.975 3.081) 8.256 3.395 ( -3.348 3.988 -5.480) 7.559 3.395 ( 3.348 3.988 -5.480) 7.559 3.564 ( -1.468 6.220 -2.574) 6.889 3.564 ( 1.468 6.220 -2.574) 6.889 3.730 ( -2.216 -1.021 -3.253) 4.066 3.730 ( 2.216 -1.021 -3.253) 4.066 4.211 ( -0.541 -1.766 0.671) 1.965 4.211 ( 0.541 -1.766 0.671) 1.965 4.298 ( -0.355 -1.442 0.206) 1.499 4.298 ( 0.355 -1.442 0.206) 1.499 5.687 ( -0.965 10.184 0.159) 10.231 5.687 ( 0.965 10.184 0.159) 10.231 5.971 ( -3.207 2.473 2.026) 4.528 5.971 ( 3.207 2.473 2.026) 4.528 6.076 ( -0.493 8.894 -4.774) 10.106 6.076 ( 0.493 8.894 -4.774) 10.106 6.613 ( -0.243 9.665 0.092) 9.669 6.613 ( 0.243 9.665 0.092) 9.669 6.728 ( -1.074 1.984 -0.561) 2.325 6.728 ( 1.074 1.984 -0.561) 2.325 7.491 ( -1.851 1.724 9.749) 10.071 7.491 ( 1.851 1.724 9.749) 10.071 7.761 ( -0.901 -0.949 3.657) 3.884 7.761 ( 0.901 -0.949 3.657) 3.884 7.951 ( -2.539 0.122 -10.553) 10.855 7.951 ( 2.539 0.122 -10.553) 10.855 8.269 ( -1.202 7.085 -0.252) 7.190 8.269 ( 1.202 7.085 -0.252) 7.190 8.613 ( -1.347 1.784 2.040) 3.027 8.613 ( 1.347 1.784 2.040) 3.027 8.669 ( -1.015 8.552 -1.263) 8.704 8.669 ( 1.015 8.552 -1.263) 8.704 9.054 ( -0.534 -2.796 0.860) 2.974 9.054 ( 0.534 -2.796 0.860) 2.974 ======================= Grid point 203 (69/84) ======================= q-point: ( 0.00 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 0.000 15.704 6.184) 16.878 1.646 ( 0.000 12.167 9.927) 15.703 1.787 ( 0.000 11.922 -7.479) 14.073 1.838 ( 0.000 7.554 -7.896) 10.928 2.197 ( 0.000 1.293 4.003) 4.206 2.287 ( 0.000 0.430 -5.075) 5.093 2.428 ( 0.000 1.114 2.680) 2.902 2.478 ( 0.000 -0.191 -2.377) 2.384 2.536 ( 0.000 5.003 6.754) 8.405 2.595 ( 0.000 4.043 4.317) 5.914 2.614 ( 0.000 5.289 -2.224) 5.738 2.687 ( 0.000 1.639 -5.590) 5.825 2.688 ( 0.000 2.344 4.676) 5.231 2.757 ( 0.000 4.401 2.220) 4.929 2.801 ( 0.000 2.580 -5.962) 6.496 2.806 ( 0.000 3.242 -1.991) 3.804 2.958 ( 0.000 9.676 11.186) 14.790 3.049 ( 0.000 -0.769 0.909) 1.190 3.066 ( 0.000 1.552 -1.245) 1.990 3.113 ( 0.000 1.043 1.058) 1.486 3.141 ( 0.000 5.069 1.193) 5.207 3.153 ( 0.000 1.893 -3.018) 3.563 3.286 ( 0.000 6.534 -0.480) 6.552 3.308 ( 0.000 4.410 -1.278) 4.592 3.378 ( 0.000 7.192 -1.170) 7.287 3.401 ( 0.000 7.075 -2.638) 7.551 3.489 ( 0.000 3.232 0.400) 3.257 3.545 ( 0.000 7.336 -5.517) 9.179 3.590 ( 0.000 0.431 3.194) 3.223 3.678 ( 0.000 -0.849 -4.467) 4.547 3.901 ( 0.000 2.463 1.449) 2.857 3.926 ( 0.000 2.256 -0.780) 2.387 4.170 ( 0.000 0.718 1.494) 1.658 4.197 ( 0.000 1.200 -1.033) 1.583 4.225 ( 0.000 3.579 0.563) 3.623 4.246 ( 0.000 2.577 -1.358) 2.913 5.650 ( 0.000 10.241 1.264) 10.319 5.670 ( 0.000 10.254 -0.784) 10.284 6.055 ( 0.000 -0.819 4.398) 4.474 6.130 ( 0.000 -0.882 -2.826) 2.960 6.414 ( 0.000 20.017 0.357) 20.021 6.435 ( 0.000 12.994 -2.247) 13.187 6.583 ( 0.000 4.025 0.248) 4.033 6.629 ( 0.000 8.304 -4.498) 9.445 7.128 ( 0.000 7.674 0.992) 7.738 7.137 ( 0.000 7.510 -0.021) 7.510 7.544 ( 0.000 8.493 9.650) 12.855 7.563 ( 0.000 0.598 8.041) 8.063 7.709 ( 0.000 -3.549 -1.270) 3.769 7.791 ( 0.000 2.676 -7.968) 8.405 7.922 ( 0.000 -0.057 4.760) 4.760 8.060 ( 0.000 0.481 -8.430) 8.443 8.250 ( 0.000 0.449 1.773) 1.829 8.298 ( 0.000 -0.083 -3.361) 3.362 8.684 ( 0.000 7.773 1.666) 7.949 8.695 ( 0.000 9.517 0.273) 9.521 8.899 ( 0.000 8.709 0.050) 8.709 8.903 ( 0.000 9.159 -0.348) 9.165 8.958 ( 0.000 -2.672 1.295) 2.969 8.982 ( 0.000 -4.373 -0.801) 4.446 ======================= Grid point 204 (70/84) ======================= q-point: ( 0.17 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( -2.851 14.471 9.066) 17.312 1.703 ( 3.019 12.279 5.573) 13.818 1.788 ( 0.915 10.573 -6.833) 12.622 1.869 ( 2.563 6.299 -6.019) 9.082 2.126 ( -6.892 3.343 2.944) 8.206 2.189 ( -7.115 2.669 -3.131) 8.219 2.398 ( -5.600 2.978 1.978) 6.644 2.416 ( -4.499 3.222 0.522) 5.558 2.569 ( 2.411 1.398 1.807) 3.321 2.591 ( 0.235 0.604 -0.367) 0.745 2.668 ( 3.753 4.031 4.082) 6.855 2.691 ( 1.178 2.610 2.694) 3.931 2.722 ( 1.463 2.299 -2.698) 3.835 2.760 ( 1.096 2.433 -0.958) 2.835 2.829 ( 3.221 2.736 -2.374) 4.847 2.856 ( 4.148 1.672 -2.572) 5.160 2.983 ( 2.665 7.148 6.570) 10.068 3.055 ( -0.844 3.535 -0.070) 3.635 3.061 ( 2.001 -0.159 1.882) 2.752 3.119 ( 0.247 0.751 -3.122) 3.221 3.165 ( 2.797 4.868 2.456) 6.128 3.202 ( 3.901 4.624 0.796) 6.102 3.276 ( -0.806 6.715 -0.276) 6.769 3.298 ( -1.036 4.848 -0.923) 5.043 3.385 ( 0.466 7.093 -0.774) 7.150 3.397 ( -0.050 6.360 -2.027) 6.676 3.485 ( -0.028 3.072 0.011) 3.072 3.540 ( -0.449 7.401 -5.726) 9.368 3.602 ( 0.937 1.093 2.874) 3.214 3.684 ( 0.477 0.171 -4.474) 4.502 3.858 ( -4.354 3.753 1.855) 6.040 3.897 ( -3.065 2.209 -1.640) 4.118 4.174 ( 0.461 1.185 0.993) 1.614 4.194 ( -0.006 1.151 -0.940) 1.486 4.237 ( 1.148 1.930 1.114) 2.506 4.262 ( 1.276 1.743 -1.260) 2.501 5.683 ( 3.556 9.598 1.468) 10.341 5.710 ( 4.174 9.843 -1.201) 10.759 6.054 ( -0.263 -0.374 3.612) 3.640 6.118 ( -1.348 -0.311 -2.493) 2.851 6.330 ( -6.277 12.816 2.758) 14.535 6.408 ( -4.002 12.463 -4.953) 13.996 6.630 ( 4.257 8.093 0.113) 9.145 6.663 ( 3.293 10.059 -3.288) 11.083 7.070 ( -5.546 7.934 1.069) 9.739 7.086 ( -5.234 8.180 -0.480) 9.723 7.550 ( 0.512 7.899 9.449) 12.326 7.561 ( -0.227 1.481 7.800) 7.942 7.715 ( 0.651 -2.427 -0.186) 2.520 7.814 ( 1.577 3.432 -6.401) 7.433 7.910 ( -0.691 -0.250 2.531) 2.636 8.045 ( -1.485 0.805 -8.886) 9.045 8.272 ( 2.212 0.596 1.531) 2.755 8.312 ( 1.411 -0.220 -2.685) 3.041 8.684 ( -0.076 8.115 1.848) 8.323 8.695 ( 0.177 8.782 0.672) 8.810 8.863 ( -2.960 4.856 0.145) 5.689 8.873 ( -2.363 5.460 -0.697) 5.990 8.989 ( 2.124 1.034 0.753) 2.479 9.002 ( 1.602 -0.849 -0.395) 1.856 ======================= Grid point 205 (71/84) ======================= q-point: ( 0.33 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 1.501 11.892 9.223) 15.124 1.725 ( -1.435 9.587 -4.882) 10.853 1.825 ( 1.290 6.114 3.861) 7.346 1.897 ( 0.158 4.659 -3.179) 5.643 2.014 ( -2.470 8.061 3.729) 9.219 2.115 ( 0.419 7.156 -5.384) 8.965 2.254 ( -8.740 5.400 3.628) 10.896 2.319 ( -6.369 4.832 -2.604) 8.408 2.591 ( 0.879 0.141 2.645) 2.791 2.619 ( 1.365 -1.167 -0.313) 1.823 2.691 ( -0.164 2.268 4.537) 5.075 2.716 ( 0.869 1.185 1.673) 2.226 2.746 ( 1.317 2.869 -1.755) 3.612 2.780 ( 0.150 0.274 -0.421) 0.524 2.916 ( 5.396 1.590 -2.814) 6.290 2.931 ( 4.366 0.245 -3.529) 5.620 3.025 ( 0.826 0.937 2.004) 2.362 3.056 ( 0.285 4.266 -1.072) 4.408 3.099 ( -1.166 0.242 -0.802) 1.435 3.114 ( 1.620 1.863 -0.658) 2.555 3.239 ( 4.342 9.249 3.906) 10.939 3.259 ( 2.031 5.240 1.207) 5.748 3.275 ( 1.222 7.372 0.555) 7.493 3.284 ( 0.089 6.328 0.457) 6.346 3.382 ( -0.178 7.978 1.621) 8.143 3.413 ( 0.908 4.205 -0.864) 4.388 3.494 ( 0.845 3.633 -0.742) 3.803 3.530 ( -0.737 7.412 -4.110) 8.507 3.621 ( 1.355 2.890 1.427) 3.497 3.693 ( 0.726 1.152 -4.526) 4.727 3.759 ( -5.809 5.926 1.964) 8.528 3.822 ( -4.746 2.800 -3.391) 6.470 4.186 ( 0.720 1.023 0.534) 1.361 4.197 ( 0.173 0.793 -0.558) 0.985 4.260 ( 1.241 -0.035 1.138) 1.684 4.280 ( 0.526 0.465 -0.841) 1.096 5.777 ( 6.522 8.385 1.787) 10.772 5.815 ( 6.936 9.310 -1.899) 11.764 6.028 ( -3.304 1.448 1.851) 4.055 6.071 ( -4.283 1.542 -2.171) 5.044 6.233 ( -3.038 7.422 3.833) 8.889 6.314 ( -5.447 7.388 -4.384) 10.172 6.718 ( 5.201 10.484 -0.142) 11.704 6.738 ( 4.724 11.519 -2.162) 12.636 6.952 ( -6.720 9.373 0.482) 11.543 6.969 ( -6.913 9.837 -1.043) 12.068 7.555 ( -0.043 4.658 8.090) 9.335 7.557 ( -0.034 4.883 7.660) 9.084 7.734 ( 1.448 -0.116 2.343) 2.757 7.811 ( -1.901 2.974 2.039) 4.076 7.925 ( 2.187 0.869 -7.008) 7.393 8.011 ( -2.125 1.334 -9.748) 10.066 8.318 ( 2.362 1.101 0.970) 2.781 8.340 ( 1.352 0.128 -1.483) 2.011 8.684 ( 0.200 7.692 2.742) 8.168 8.700 ( 0.159 7.457 1.443) 7.597 8.814 ( -2.057 3.245 -0.332) 3.856 8.829 ( -2.226 3.140 -1.434) 4.107 9.021 ( 1.264 2.366 0.444) 2.719 9.027 ( 0.928 1.580 -0.066) 1.834 ======================= Grid point 206 (72/84) ======================= q-point: (-0.50 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( -6.001 7.849 4.257) 10.758 1.639 ( 6.001 7.849 4.257) 10.758 1.857 ( -3.191 6.456 -1.500) 7.356 1.857 ( 3.191 6.456 -1.500) 7.356 2.086 ( -7.710 7.945 3.803) 11.706 2.086 ( 7.710 7.945 3.803) 11.706 2.199 ( -5.937 6.478 -4.368) 9.813 2.199 ( 5.937 6.478 -4.368) 9.813 2.613 ( -1.371 -0.482 2.714) 3.079 2.613 ( 1.371 -0.482 2.714) 3.079 2.707 ( -1.514 0.858 0.541) 1.823 2.707 ( 1.514 0.858 0.541) 1.823 2.768 ( -1.077 1.255 0.276) 1.676 2.768 ( 1.077 1.255 0.276) 1.676 2.996 ( -1.410 -0.676 -4.058) 4.349 2.996 ( 1.410 -0.676 -4.058) 4.349 3.021 ( -2.140 1.473 -0.511) 2.647 3.021 ( 2.140 1.473 -0.511) 2.647 3.104 ( -1.350 3.153 -0.381) 3.451 3.104 ( 1.350 3.153 -0.381) 3.451 3.278 ( -0.189 5.127 1.157) 5.260 3.278 ( 0.189 5.127 1.157) 5.260 3.301 ( -0.293 8.139 1.291) 8.246 3.301 ( 0.293 8.139 1.291) 8.246 3.401 ( -2.206 6.636 2.728) 7.507 3.401 ( 2.206 6.636 2.728) 7.507 3.511 ( -1.056 6.547 -1.713) 6.850 3.511 ( 1.056 6.547 -1.713) 6.850 3.663 ( -3.573 3.276 1.693) 5.135 3.663 ( 3.573 3.276 1.693) 5.135 3.738 ( -3.834 3.996 -5.193) 7.592 3.738 ( 3.834 3.996 -5.193) 7.592 4.196 ( -0.337 0.684 0.068) 0.765 4.196 ( 0.337 0.684 0.068) 0.765 4.279 ( -0.647 -0.410 0.132) 0.777 4.279 ( 0.647 -0.410 0.132) 0.777 5.900 ( -4.421 10.877 1.238) 11.807 5.900 ( 4.421 10.877 1.238) 11.807 5.972 ( -4.181 0.688 -1.688) 4.561 5.972 ( 4.181 0.688 -1.688) 4.561 6.234 ( -2.678 4.541 0.046) 5.272 6.234 ( 2.678 4.541 0.046) 5.272 6.809 ( -1.835 9.986 -0.139) 10.155 6.809 ( 1.835 9.986 -0.139) 10.155 6.861 ( -1.735 11.931 -1.482) 12.147 6.861 ( 1.735 11.931 -1.482) 12.147 7.555 ( -0.119 4.757 7.398) 8.796 7.555 ( 0.119 4.757 7.398) 8.796 7.769 ( -2.274 1.686 3.981) 4.885 7.769 ( 2.274 1.686 3.981) 4.885 7.969 ( -2.407 1.608 -9.903) 10.317 7.969 ( 2.407 1.608 -9.903) 10.317 8.348 ( -0.708 1.069 -0.145) 1.290 8.348 ( 0.708 1.069 -0.145) 1.290 8.694 ( -0.738 6.710 2.838) 7.323 8.694 ( 0.738 6.710 2.838) 7.323 8.800 ( -0.626 2.905 -1.497) 3.327 8.800 ( 0.626 2.905 -1.497) 3.327 9.034 ( -0.159 2.467 0.187) 2.479 9.034 ( 0.159 2.467 0.187) 2.479 ======================= Grid point 210 (73/84) ======================= q-point: ( 0.00 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( 0.000 10.290 4.515) 11.237 1.914 ( 0.000 11.857 2.922) 12.212 1.967 ( 0.000 6.589 -3.967) 7.691 2.013 ( 0.000 11.010 -5.440) 12.281 2.223 ( 0.000 1.349 2.867) 3.169 2.299 ( 0.000 0.867 -4.810) 4.888 2.429 ( 0.000 -0.442 1.704) 1.761 2.468 ( 0.000 -0.663 -2.332) 2.424 2.620 ( 0.000 2.338 3.309) 4.052 2.657 ( 0.000 4.016 5.376) 6.710 2.679 ( 0.000 0.757 -3.655) 3.733 2.729 ( 0.000 2.403 4.194) 4.833 2.730 ( 0.000 3.094 -1.935) 3.649 2.824 ( 0.000 2.554 3.069) 3.993 2.825 ( 0.000 1.288 -4.564) 4.742 2.868 ( 0.000 2.122 -1.719) 2.731 3.007 ( 0.000 -0.649 3.834) 3.889 3.040 ( 0.000 -1.108 1.996) 2.282 3.071 ( 0.000 -0.642 -1.756) 1.870 3.108 ( 0.000 -0.121 -1.930) 1.934 3.194 ( 0.000 1.224 -0.406) 1.289 3.241 ( 0.000 2.496 -2.532) 3.555 3.383 ( 0.000 2.429 3.946) 4.634 3.444 ( 0.000 7.197 -2.015) 7.474 3.457 ( 0.000 1.656 0.678) 1.789 3.489 ( 0.000 0.768 -2.531) 2.645 3.543 ( 0.000 -1.782 2.771) 3.295 3.559 ( 0.000 2.926 2.352) 3.754 3.705 ( 0.000 6.391 -0.740) 6.434 3.744 ( 0.000 7.957 -3.149) 8.558 3.956 ( 0.000 1.124 0.126) 1.131 3.974 ( 0.000 5.509 -2.053) 5.879 4.227 ( 0.000 5.026 1.793) 5.336 4.252 ( 0.000 4.341 -0.463) 4.366 4.307 ( 0.000 4.470 -0.341) 4.483 4.310 ( 0.000 3.672 -0.516) 3.708 5.861 ( 0.000 10.975 1.171) 11.037 5.883 ( 0.000 11.010 -1.051) 11.060 6.048 ( 0.000 0.170 3.738) 3.742 6.117 ( 0.000 -0.387 -2.935) 2.961 6.534 ( 0.000 2.388 1.513) 2.827 6.580 ( 0.000 2.879 -2.740) 3.975 6.831 ( 0.000 15.744 1.774) 15.843 6.885 ( 0.000 13.321 -3.567) 13.790 7.286 ( 0.000 8.095 0.871) 8.141 7.306 ( 0.000 9.122 -1.021) 9.179 7.566 ( 0.000 -0.634 5.549) 5.585 7.636 ( 0.000 -3.977 -1.714) 4.330 7.723 ( 0.000 9.711 7.558) 12.305 7.843 ( 0.000 1.223 -2.029) 2.370 7.950 ( 0.000 4.433 1.919) 4.830 8.066 ( 0.000 0.092 -7.488) 7.489 8.270 ( 0.000 1.999 1.382) 2.430 8.318 ( 0.000 2.245 -3.568) 4.215 8.783 ( 0.000 -2.423 4.686) 5.275 8.833 ( 0.000 -7.065 0.905) 7.123 8.892 ( 0.000 9.612 -1.304) 9.700 8.919 ( 0.000 6.029 -2.589) 6.561 9.099 ( 0.000 8.402 0.383) 8.411 9.105 ( 0.000 8.321 -0.138) 8.322 ======================= Grid point 211 (74/84) ======================= q-point: ( 0.17 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( -2.836 12.111 6.194) 13.896 1.917 ( 1.147 9.460 2.105) 9.759 1.971 ( -0.639 4.844 -2.122) 5.327 1.990 ( -1.810 9.795 -7.538) 12.492 2.199 ( -2.398 4.062 2.196) 5.203 2.250 ( -2.783 3.388 -2.907) 5.261 2.428 ( -1.722 0.282 1.090) 2.057 2.449 ( -2.333 0.191 -1.000) 2.545 2.600 ( -1.226 1.308 1.186) 2.150 2.621 ( -1.821 2.990 0.483) 3.535 2.700 ( 0.259 -0.058 3.175) 3.186 2.731 ( 1.942 2.521 2.596) 4.107 2.785 ( 2.559 2.690 -2.208) 4.320 2.801 ( -0.862 2.299 0.540) 2.514 2.867 ( 3.171 1.573 -2.778) 4.499 2.879 ( 1.342 0.656 -1.574) 2.170 3.018 ( 0.355 -0.010 3.415) 3.433 3.048 ( 2.526 -0.721 1.439) 2.995 3.094 ( 2.019 0.405 -1.098) 2.334 3.135 ( 0.688 0.667 -5.927) 6.004 3.212 ( 3.365 0.125 4.421) 5.558 3.277 ( 2.854 1.583 -2.170) 3.920 3.373 ( -0.762 2.233 2.884) 3.726 3.414 ( -2.065 3.928 -0.778) 4.505 3.465 ( 0.025 1.736 -0.029) 1.737 3.486 ( -0.028 0.727 -1.838) 1.977 3.546 ( 0.494 3.257 3.314) 4.673 3.574 ( 0.928 -0.248 0.554) 1.109 3.713 ( 0.921 7.574 -0.173) 7.632 3.752 ( 0.737 7.148 -2.721) 7.683 3.944 ( -1.213 2.696 -0.196) 2.962 3.956 ( -1.788 6.575 -1.813) 7.051 4.228 ( 0.158 4.415 1.443) 4.648 4.248 ( -0.263 4.273 -0.366) 4.296 4.298 ( -0.838 3.940 0.113) 4.030 4.311 ( -0.092 2.983 -0.914) 3.121 5.873 ( 1.321 9.296 1.414) 9.495 5.900 ( 1.871 8.813 -1.346) 9.109 6.062 ( 1.400 1.402 3.113) 3.690 6.121 ( 0.287 0.535 -2.493) 2.566 6.462 ( -6.503 4.385 2.852) 8.345 6.529 ( -5.194 3.800 -3.572) 7.361 6.875 ( 3.586 13.418 0.721) 13.908 6.909 ( 2.588 12.299 -2.477) 12.810 7.232 ( -4.657 8.272 1.052) 9.551 7.261 ( -4.226 9.138 -1.798) 10.227 7.595 ( 2.364 1.638 5.436) 6.150 7.661 ( 1.840 -1.407 -1.576) 2.802 7.729 ( 0.996 8.601 8.829) 12.366 7.877 ( 3.112 0.154 -1.668) 3.534 7.932 ( -1.693 5.385 0.577) 5.674 8.061 ( -0.559 0.714 -8.259) 8.309 8.284 ( 1.541 1.203 1.304) 2.350 8.323 ( 0.614 1.699 -2.872) 3.393 8.769 ( -1.468 -3.323 4.393) 5.700 8.808 ( -2.454 -6.295 1.201) 6.862 8.893 ( 0.025 9.402 -1.438) 9.511 8.910 ( -0.730 7.351 -2.340) 7.749 9.111 ( 1.088 7.685 0.303) 7.767 9.115 ( 0.980 7.643 -0.109) 7.707 ======================= Grid point 212 (75/84) ======================= q-point: ( 0.33 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( -1.575 11.278 6.591) 13.157 1.890 ( -5.757 7.156 -1.215) 9.264 1.950 ( 1.786 6.947 0.154) 7.174 1.990 ( -0.028 5.198 -4.563) 6.917 2.176 ( 0.966 7.975 2.458) 8.401 2.241 ( 1.697 5.481 -3.743) 6.851 2.348 ( -5.896 3.797 2.293) 7.378 2.391 ( -4.201 2.207 -1.931) 5.123 2.590 ( 0.012 0.522 0.964) 1.097 2.604 ( -0.241 -0.059 -0.834) 0.870 2.701 ( 0.243 0.276 5.712) 5.724 2.744 ( -0.745 0.928 1.748) 2.115 2.796 ( 0.308 2.039 -0.027) 2.062 2.811 ( 0.355 2.978 -1.818) 3.507 2.923 ( 3.311 -0.765 -2.254) 4.078 2.935 ( 3.654 0.380 -3.835) 5.311 3.031 ( 0.814 0.455 2.293) 2.476 3.080 ( -1.089 -0.557 -2.124) 2.451 3.125 ( 1.958 2.167 -0.216) 2.929 3.151 ( 1.592 1.241 -1.989) 2.834 3.291 ( 3.665 0.114 3.382) 4.988 3.317 ( 1.457 1.224 0.259) 1.921 3.363 ( -0.123 1.823 1.781) 2.552 3.394 ( 0.034 1.292 -0.855) 1.550 3.464 ( 0.206 0.649 0.606) 0.912 3.489 ( 0.196 -0.030 -1.760) 1.771 3.553 ( 0.002 1.905 2.571) 3.200 3.580 ( -0.518 -0.683 -0.597) 1.045 3.741 ( 2.078 9.186 0.555) 9.434 3.769 ( 1.186 7.478 -1.434) 7.706 3.912 ( -2.291 7.410 -0.708) 7.789 3.918 ( -2.152 7.856 -1.414) 8.268 4.235 ( 0.568 3.734 0.525) 3.813 4.246 ( 0.042 3.910 -0.507) 3.942 4.282 ( -0.689 2.394 0.790) 2.613 4.302 ( -0.883 1.681 -1.066) 2.177 5.912 ( 2.845 5.087 1.616) 6.048 5.945 ( 2.508 3.547 -1.659) 4.651 6.091 ( 1.521 4.059 1.654) 4.639 6.124 ( -0.119 2.869 -1.421) 3.203 6.343 ( -5.331 6.875 3.477) 9.369 6.410 ( -6.984 5.530 -3.118) 9.438 6.935 ( 2.881 9.649 0.572) 10.087 6.965 ( 2.676 9.868 -2.352) 10.492 7.152 ( -3.415 11.092 0.489) 11.616 7.181 ( -3.931 11.339 -2.274) 12.215 7.634 ( 1.777 4.358 4.934) 6.819 7.676 ( -0.247 4.221 1.134) 4.378 7.766 ( 2.782 4.681 8.166) 9.816 7.876 ( -2.832 2.373 6.476) 7.456 7.954 ( 3.489 3.380 -8.918) 10.156 8.043 ( -1.428 1.830 -9.309) 9.594 8.321 ( 2.171 0.031 0.730) 2.291 8.339 ( 0.971 0.512 -1.257) 1.669 8.735 ( -1.789 -4.428 3.591) 5.975 8.757 ( -2.785 -5.562 1.672) 6.441 8.893 ( 0.076 9.317 -1.410) 9.423 8.900 ( -0.310 8.658 -1.791) 8.847 9.131 ( 0.858 6.761 0.164) 6.817 9.133 ( 0.740 6.759 -0.031) 6.800 ======================= Grid point 213 (76/84) ======================= q-point: (-0.50 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( -3.021 8.827 3.686) 10.032 1.803 ( 3.021 8.827 3.686) 10.032 1.977 ( -1.186 5.931 -2.702) 6.625 1.977 ( 1.186 5.931 -2.702) 6.625 2.236 ( -5.002 6.987 2.343) 8.907 2.236 ( 5.002 6.987 2.343) 8.907 2.306 ( -4.335 4.360 -3.170) 6.918 2.306 ( 4.335 4.360 -3.170) 6.918 2.597 ( -0.564 -0.524 0.557) 0.950 2.597 ( 0.564 -0.524 0.557) 0.950 2.718 ( -1.520 0.652 3.382) 3.765 2.718 ( 1.520 0.652 3.382) 3.765 2.806 ( -0.622 2.346 -0.601) 2.501 2.806 ( 0.622 2.346 -0.601) 2.501 2.971 ( -0.690 -1.416 -3.871) 4.179 2.971 ( 0.690 -1.416 -3.871) 4.179 3.044 ( -1.373 0.942 -0.053) 1.666 3.044 ( 1.373 0.942 -0.053) 1.666 3.157 ( -1.038 2.092 -0.679) 2.432 3.157 ( 1.038 2.092 -0.679) 2.432 3.326 ( -0.741 1.179 1.776) 2.257 3.326 ( 0.741 1.179 1.776) 2.257 3.383 ( -1.529 0.536 1.215) 2.025 3.383 ( 1.529 0.536 1.215) 2.025 3.481 ( -1.234 0.489 -0.722) 1.511 3.481 ( 1.234 0.489 -0.722) 1.511 3.559 ( -1.134 -1.370 0.124) 1.783 3.559 ( 1.134 -1.370 0.124) 1.783 3.778 ( -1.141 8.951 0.460) 9.035 3.778 ( 1.141 8.951 0.460) 9.035 3.886 ( -0.467 9.479 -1.354) 9.587 3.886 ( 0.467 9.479 -1.354) 9.587 4.245 ( -0.352 4.072 -0.232) 4.093 4.245 ( 0.352 4.072 -0.232) 4.093 4.283 ( -0.882 0.809 -0.068) 1.198 4.283 ( 0.882 0.809 -0.068) 1.198 5.960 ( -1.489 0.675 0.210) 1.649 5.960 ( 1.489 0.675 0.210) 1.649 6.114 ( -0.927 5.640 -0.064) 5.716 6.114 ( 0.927 5.640 -0.064) 5.716 6.311 ( -2.528 7.398 0.347) 7.825 6.311 ( 2.528 7.398 0.347) 7.825 6.978 ( -1.411 6.880 -0.804) 7.069 6.978 ( 1.411 6.880 -0.804) 7.069 7.130 ( -1.230 14.248 -1.302) 14.360 7.130 ( 1.230 14.248 -1.302) 14.360 7.661 ( -1.220 5.498 3.611) 6.690 7.661 ( 1.220 5.498 3.611) 6.690 7.820 ( -3.036 3.471 6.979) 8.365 7.820 ( 3.036 3.471 6.979) 8.365 8.009 ( -2.352 2.577 -9.579) 10.195 8.009 ( 2.352 2.577 -9.579) 10.195 8.348 ( -0.421 -0.196 -0.014) 0.464 8.348 ( 0.421 -0.196 -0.014) 0.464 8.722 ( -0.639 -5.107 2.558) 5.747 8.722 ( 0.639 -5.107 2.558) 5.747 8.896 ( -0.180 9.116 -1.458) 9.234 8.896 ( 0.180 9.116 -1.458) 9.234 9.139 ( -0.050 6.441 0.056) 6.442 9.139 ( 0.050 6.441 0.056) 6.442 ======================= Grid point 217 (77/84) ======================= q-point: ( 0.00 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( 0.000 6.874 -0.055) 6.874 2.046 ( 0.000 4.024 -0.598) 4.068 2.140 ( 0.000 8.810 1.102) 8.878 2.200 ( 0.000 8.162 -4.243) 9.198 2.250 ( 0.000 1.549 2.068) 2.583 2.320 ( 0.000 1.221 -4.575) 4.735 2.420 ( 0.000 -0.459 1.318) 1.396 2.455 ( 0.000 -0.734 -2.213) 2.332 2.628 ( 0.000 -0.762 0.459) 0.890 2.663 ( 0.000 -1.973 -3.345) 3.883 2.747 ( 0.000 4.367 5.426) 6.965 2.780 ( 0.000 2.487 3.292) 4.126 2.780 ( 0.000 1.821 1.203) 2.183 2.850 ( 0.000 0.950 -2.917) 3.068 2.859 ( 0.000 1.226 2.101) 2.432 2.891 ( 0.000 0.297 -1.521) 1.550 3.010 ( 0.000 1.614 4.688) 4.958 3.011 ( 0.000 -1.278 2.232) 2.572 3.047 ( 0.000 -1.383 -1.103) 1.769 3.136 ( 0.000 2.641 -6.200) 6.739 3.198 ( 0.000 -0.168 2.538) 2.544 3.259 ( 0.000 0.015 -2.727) 2.727 3.389 ( 0.000 -1.772 5.746) 6.013 3.469 ( 0.000 -0.307 0.122) 0.330 3.479 ( 0.000 -1.613 -0.874) 1.835 3.499 ( 0.000 -1.400 -4.869) 5.066 3.513 ( 0.000 -0.686 2.295) 2.395 3.548 ( 0.000 -1.003 -1.230) 1.587 3.841 ( 0.000 2.706 0.719) 2.800 3.859 ( 0.000 4.231 -0.988) 4.345 4.019 ( 0.000 6.870 4.068) 7.984 4.100 ( 0.000 6.272 -3.860) 7.365 4.333 ( 0.000 5.083 0.815) 5.148 4.344 ( 0.000 4.513 0.054) 4.513 4.378 ( 0.000 3.142 0.151) 3.145 4.386 ( 0.000 3.439 -0.904) 3.556 6.037 ( 0.000 5.640 0.870) 5.707 6.055 ( 0.000 5.739 -1.015) 5.828 6.065 ( 0.000 2.401 2.531) 3.489 6.117 ( 0.000 0.442 -2.411) 2.451 6.620 ( 0.000 7.355 2.167) 7.668 6.666 ( 0.000 6.752 -2.275) 7.125 7.044 ( 0.000 5.102 0.595) 5.137 7.060 ( 0.000 3.931 -0.901) 4.033 7.419 ( 0.000 5.282 0.963) 5.369 7.458 ( 0.000 5.765 -2.921) 6.463 7.539 ( 0.000 -1.205 1.289) 1.764 7.565 ( 0.000 -2.496 -1.215) 2.776 7.867 ( 0.000 2.361 6.852) 7.248 7.907 ( 0.000 8.583 3.740) 9.362 8.072 ( 0.000 6.843 -2.343) 7.233 8.073 ( 0.000 1.098 -3.147) 3.333 8.321 ( 0.000 3.041 0.880) 3.166 8.375 ( 0.000 3.332 -3.949) 5.167 8.675 ( 0.000 -8.731 0.587) 8.751 8.675 ( 0.000 -6.612 0.710) 6.650 9.074 ( 0.000 8.349 -0.143) 8.350 9.078 ( 0.000 8.117 -0.656) 8.143 9.226 ( 0.000 4.488 0.395) 4.506 9.230 ( 0.000 4.418 -0.006) 4.418 ======================= Grid point 218 (78/84) ======================= q-point: ( 0.17 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.039 ( 0.144 7.203 1.200) 7.303 2.044 ( -0.420 4.148 -0.012) 4.169 2.081 ( -4.315 7.428 1.311) 8.690 2.164 ( -3.653 7.868 -5.842) 10.459 2.268 ( 1.506 2.597 1.231) 3.245 2.310 ( -0.686 2.617 -2.464) 3.660 2.418 ( -0.678 -1.065 0.062) 1.264 2.438 ( -1.728 -0.933 -1.974) 2.785 2.616 ( -0.884 0.104 0.837) 1.222 2.649 ( -1.174 -0.722 -2.575) 2.921 2.734 ( -1.048 3.451 5.407) 6.499 2.765 ( -0.489 1.106 2.611) 2.878 2.810 ( 1.201 0.965 1.047) 1.863 2.857 ( 1.892 2.195 -1.625) 3.322 2.890 ( 0.140 1.006 0.010) 1.016 2.897 ( 2.711 1.493 -1.666) 3.515 3.026 ( 1.271 1.050 3.467) 3.840 3.040 ( 2.580 -0.081 2.253) 3.426 3.088 ( 3.671 -0.922 -0.826) 3.874 3.145 ( 0.380 0.395 -6.349) 6.372 3.207 ( 1.964 0.257 4.353) 4.782 3.281 ( 2.052 -0.652 -2.938) 3.643 3.379 ( -0.803 -1.516 4.277) 4.608 3.440 ( -3.446 -0.247 -0.872) 3.563 3.461 ( -0.937 -1.147 0.138) 1.488 3.472 ( -0.767 -1.509 -0.816) 1.879 3.541 ( 0.268 -2.580 0.043) 2.594 3.557 ( 0.742 -1.018 -1.563) 2.007 3.856 ( 1.616 3.568 0.734) 3.985 3.875 ( 1.775 5.171 -1.168) 5.590 4.026 ( 0.647 6.540 3.266) 7.338 4.091 ( -0.942 6.261 -3.142) 7.069 4.324 ( -0.829 4.779 0.837) 4.922 4.338 ( -0.586 4.325 -0.155) 4.367 4.367 ( -1.175 2.889 0.032) 3.119 4.375 ( -1.019 3.493 -0.703) 3.706 6.009 ( -1.930 4.024 0.847) 4.543 6.020 ( -1.951 4.434 -0.089) 4.845 6.101 ( 1.623 1.664 1.127) 2.584 6.133 ( 1.027 0.451 -1.679) 2.019 6.590 ( -2.673 9.485 2.351) 10.131 6.638 ( -2.746 8.097 -2.393) 8.878 7.048 ( -0.066 3.479 0.643) 3.539 7.069 ( 0.887 3.108 -1.270) 3.473 7.379 ( -2.300 6.874 0.662) 7.279 7.415 ( -2.819 6.429 -2.702) 7.522 7.607 ( 5.098 -0.536 1.067) 5.236 7.624 ( 4.472 -1.698 -0.685) 4.832 7.884 ( 1.551 2.891 7.086) 7.808 7.914 ( 0.583 8.462 4.907) 9.800 8.061 ( -0.643 5.805 -3.103) 6.614 8.079 ( 0.295 2.196 -4.608) 5.113 8.322 ( 0.147 2.470 1.033) 2.681 8.370 ( -0.395 2.883 -3.491) 4.545 8.656 ( -1.877 -7.971 0.767) 8.224 8.659 ( -1.733 -7.196 0.554) 7.423 9.073 ( -0.086 8.375 -0.190) 8.377 9.076 ( -0.168 8.215 -0.583) 8.238 9.230 ( 0.356 4.213 0.345) 4.242 9.233 ( 0.293 4.162 0.006) 4.173 ======================= Grid point 219 (79/84) ======================= q-point: ( 0.33 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( -3.030 9.587 3.991) 10.818 2.011 ( -2.921 5.667 1.790) 6.622 2.066 ( 1.053 4.778 -1.677) 5.172 2.110 ( -1.779 6.734 -5.076) 8.619 2.295 ( 1.436 3.509 -0.212) 3.797 2.311 ( 1.104 1.771 -1.665) 2.670 2.384 ( -2.806 -0.047 -0.549) 2.860 2.399 ( -2.475 -1.004 -2.183) 3.449 2.607 ( 0.016 1.338 1.110) 1.739 2.630 ( -0.872 1.911 -1.019) 2.335 2.721 ( -0.114 1.624 4.712) 4.985 2.751 ( -1.045 -0.029 1.773) 2.058 2.833 ( 1.290 1.761 1.762) 2.805 2.875 ( -0.703 3.305 0.161) 3.383 2.910 ( 2.648 -0.239 -2.091) 3.383 2.946 ( 1.939 1.117 -3.556) 4.202 3.048 ( 1.042 1.359 2.565) 3.084 3.072 ( 0.082 -0.116 0.801) 0.813 3.150 ( 2.073 0.374 -1.289) 2.469 3.159 ( 2.359 -0.496 -1.031) 2.621 3.275 ( 4.510 -0.990 2.452) 5.228 3.322 ( 2.137 -1.062 -1.243) 2.690 3.369 ( -0.355 -1.202 1.161) 1.708 3.384 ( -2.433 -0.385 0.250) 2.476 3.444 ( -0.693 -1.861 0.586) 2.070 3.456 ( -0.826 -2.409 -0.524) 2.600 3.529 ( -1.242 -2.794 0.337) 3.076 3.550 ( -1.544 -2.221 -1.570) 3.127 3.898 ( 2.771 5.424 0.578) 6.118 3.917 ( 2.377 6.821 -1.230) 7.327 4.038 ( 0.529 5.896 1.409) 6.085 4.067 ( -1.526 6.061 -1.434) 6.412 4.310 ( -0.448 3.886 0.635) 3.963 4.325 ( -0.782 3.368 -0.644) 3.517 4.341 ( -1.365 3.123 0.417) 3.434 4.351 ( -1.465 3.464 -0.557) 3.802 5.984 ( -0.660 2.834 0.629) 2.977 5.994 ( -0.893 2.324 -0.197) 2.498 6.116 ( 0.216 -1.032 1.293) 1.669 6.139 ( -0.481 -1.183 -0.808) 1.511 6.548 ( -1.406 13.174 1.616) 13.347 6.581 ( -2.937 11.493 -1.637) 11.975 7.045 ( -0.054 1.469 0.457) 1.540 7.073 ( -0.708 0.976 -2.284) 2.582 7.363 ( 0.381 9.999 0.069) 10.006 7.384 ( -0.610 9.274 -1.955) 9.497 7.686 ( 3.188 -0.151 0.985) 3.340 7.696 ( 2.954 -0.979 -0.225) 3.120 7.908 ( 0.756 5.718 7.886) 9.770 7.920 ( -0.128 6.716 7.468) 10.044 8.060 ( 0.670 5.853 -5.505) 8.063 8.083 ( 0.009 2.415 -6.924) 7.333 8.332 ( 1.063 1.102 0.903) 1.778 8.363 ( -0.381 1.715 -2.061) 2.708 8.615 ( -2.184 -7.635 0.830) 7.984 8.619 ( -2.271 -7.264 0.502) 7.628 9.071 ( -0.032 8.401 -0.264) 8.405 9.073 ( -0.113 8.330 -0.450) 8.343 9.236 ( 0.320 3.726 0.235) 3.747 9.238 ( 0.229 3.708 0.049) 3.716 ======================= Grid point 220 (80/84) ======================= q-point: (-0.50 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( -0.683 8.370 2.950) 8.901 1.971 ( 0.683 8.370 2.950) 8.901 2.086 ( -1.117 5.199 -2.855) 6.036 2.086 ( 1.117 5.199 -2.855) 6.036 2.329 ( -2.150 2.141 -0.371) 3.057 2.329 ( 2.150 2.141 -0.371) 3.057 2.351 ( -2.241 0.142 -2.343) 3.245 2.351 ( 2.241 0.142 -2.343) 3.245 2.615 ( -0.717 2.508 0.543) 2.664 2.615 ( 0.717 2.508 0.543) 2.664 2.731 ( -1.025 0.302 2.839) 3.034 2.731 ( 1.025 0.302 2.839) 3.034 2.856 ( -1.199 2.670 1.510) 3.293 2.856 ( 1.199 2.670 1.510) 3.293 2.953 ( -1.380 -0.336 -3.933) 4.182 2.953 ( 1.380 -0.336 -3.933) 4.182 3.061 ( -0.590 1.021 1.675) 2.049 3.061 ( 0.590 1.021 1.675) 2.049 3.179 ( -0.625 0.149 -0.673) 0.931 3.179 ( 0.625 0.149 -0.673) 0.931 3.343 ( -2.198 0.073 1.437) 2.627 3.343 ( 2.198 0.073 1.437) 2.627 3.354 ( -0.810 -1.857 0.270) 2.044 3.354 ( 0.810 -1.857 0.270) 2.044 3.445 ( -0.560 -3.159 -0.189) 3.214 3.445 ( 0.560 -3.159 -0.189) 3.214 3.519 ( -0.898 -2.442 -0.762) 2.711 3.519 ( 0.898 -2.442 -0.762) 2.711 3.938 ( -0.751 7.011 -0.324) 7.058 3.938 ( 0.751 7.011 -0.324) 7.058 4.045 ( -0.587 5.712 -0.092) 5.743 4.045 ( 0.587 5.712 -0.092) 5.743 4.312 ( -0.554 2.348 0.068) 2.413 4.312 ( 0.554 2.348 0.068) 2.413 4.330 ( -0.446 4.039 -0.148) 4.066 4.330 ( 0.446 4.039 -0.148) 4.066 5.983 ( -0.360 1.690 0.190) 1.739 5.983 ( 0.360 1.690 0.190) 1.739 6.124 ( -0.788 -2.105 0.491) 2.300 6.124 ( 0.788 -2.105 0.491) 2.300 6.544 ( -0.981 14.081 -0.002) 14.116 6.544 ( 0.981 14.081 -0.002) 14.116 7.053 ( -0.986 0.494 -1.285) 1.694 7.053 ( 0.986 0.494 -1.285) 1.694 7.376 ( -0.631 10.877 -0.866) 10.930 7.376 ( 0.631 10.877 -0.866) 10.930 7.720 ( -0.401 -0.356 0.315) 0.622 7.720 ( 0.401 -0.356 0.315) 0.622 7.915 ( -0.260 6.732 8.468) 10.820 7.915 ( 0.260 6.732 8.468) 10.821 8.076 ( -0.780 4.115 -7.216) 8.343 8.076 ( 0.780 4.115 -7.216) 8.343 8.353 ( -0.884 0.677 -0.224) 1.136 8.353 ( 0.884 0.677 -0.224) 1.136 8.593 ( -0.163 -7.429 0.653) 7.460 8.593 ( 0.163 -7.429 0.653) 7.460 9.072 ( -0.051 8.382 -0.342) 8.389 9.072 ( 0.051 8.382 -0.342) 8.389 9.240 ( -0.047 3.505 0.126) 3.508 9.240 ( 0.047 3.505 0.126) 3.508 ======================= Grid point 224 (81/84) ======================= q-point: ( 0.00 0.46 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.103 ( 0.000 1.903 0.348) 1.935 2.112 ( 0.000 1.327 -0.649) 1.477 2.266 ( 0.000 3.783 0.564) 3.825 2.281 ( 0.000 1.380 0.654) 1.528 2.322 ( 0.000 3.751 -4.073) 5.536 2.340 ( 0.000 0.645 -4.158) 4.208 2.416 ( 0.000 0.394 -0.129) 0.414 2.438 ( 0.000 -1.167 -2.212) 2.501 2.607 ( 0.000 -0.874 -0.062) 0.877 2.618 ( 0.000 -2.058 -1.454) 2.520 2.803 ( 0.000 0.681 2.257) 2.357 2.807 ( 0.000 0.600 2.022) 2.110 2.817 ( 0.000 2.510 3.196) 4.064 2.851 ( 0.000 -0.870 -0.059) 0.872 2.876 ( 0.000 0.644 0.502) 0.817 2.887 ( 0.000 -0.481 -0.760) 0.899 3.003 ( 0.000 0.513 1.756) 1.830 3.023 ( 0.000 -1.210 0.113) 1.215 3.073 ( 0.000 4.187 4.486) 6.137 3.138 ( 0.000 -2.214 -0.884) 2.384 3.257 ( 0.000 5.228 -1.067) 5.335 3.262 ( 0.000 0.861 -0.913) 1.255 3.323 ( 0.000 -3.424 3.312) 4.764 3.390 ( 0.000 -6.225 -2.789) 6.821 3.480 ( 0.000 1.198 -1.133) 1.649 3.486 ( 0.000 0.077 -1.327) 1.329 3.506 ( 0.000 -0.050 1.498) 1.499 3.527 ( 0.000 -1.572 -1.078) 1.906 3.874 ( 0.000 0.991 0.790) 1.268 3.884 ( 0.000 -0.047 -0.122) 0.131 4.149 ( 0.000 4.641 1.126) 4.776 4.179 ( 0.000 1.484 -1.784) 2.320 4.402 ( 0.000 1.887 0.726) 2.022 4.405 ( 0.000 1.572 0.669) 1.708 4.427 ( 0.000 1.699 -0.177) 1.708 4.432 ( 0.000 1.199 -0.939) 1.523 6.079 ( 0.000 1.284 0.862) 1.546 6.096 ( 0.000 -0.183 -0.722) 0.745 6.129 ( 0.000 1.824 0.174) 1.833 6.137 ( 0.000 0.767 -0.668) 1.017 6.807 ( 0.000 10.773 1.394) 10.863 6.834 ( 0.000 9.541 -1.220) 9.619 7.015 ( 0.000 -6.802 0.757) 6.844 7.026 ( 0.000 -6.487 -0.263) 6.493 7.489 ( 0.000 2.109 0.260) 2.125 7.504 ( 0.000 0.322 -0.915) 0.970 7.554 ( 0.000 1.152 -1.792) 2.130 7.555 ( 0.000 0.601 -1.455) 1.574 7.935 ( 0.000 4.062 5.513) 6.848 7.990 ( 0.000 -0.575 0.342) 0.670 8.138 ( 0.000 4.860 3.163) 5.799 8.171 ( 0.000 2.293 -0.201) 2.301 8.387 ( 0.000 4.172 0.329) 4.185 8.444 ( 0.000 3.718 -4.432) 5.785 8.511 ( 0.000 -7.376 1.202) 7.473 8.550 ( 0.000 -6.053 -2.322) 6.483 9.200 ( 0.000 4.313 0.036) 4.313 9.202 ( 0.000 4.213 -0.232) 4.220 9.270 ( 0.000 0.333 0.347) 0.480 9.273 ( 0.000 0.209 0.078) 0.223 ======================= Grid point 225 (82/84) ======================= q-point: ( 0.17 0.46 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 195 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( 0.053 2.225 0.614) 2.309 2.116 ( 0.382 1.312 -0.710) 1.540 2.222 ( -3.450 5.717 1.425) 6.828 2.271 ( -2.309 1.338 -1.022) 2.858 2.304 ( -0.778 2.669 -2.755) 3.914 2.339 ( -0.496 -0.034 -3.532) 3.567 2.398 ( -1.683 -0.484 -1.114) 2.076 2.415 ( -2.304 -1.571 -2.318) 3.626 2.610 ( 0.735 -0.159 0.343) 0.827 2.624 ( 0.834 -1.418 -1.051) 1.952 2.776 ( -1.666 0.870 2.778) 3.354 2.784 ( -1.703 0.366 2.240) 2.837 2.838 ( 1.296 2.146 1.893) 3.142 2.870 ( 1.602 -0.616 -0.887) 1.932 2.911 ( 2.427 0.865 0.602) 2.646 2.920 ( 2.959 0.362 -0.170) 2.986 3.038 ( 2.950 0.734 2.610) 4.007 3.061 ( 3.099 -1.156 1.795) 3.764 3.078 ( 1.243 2.964 1.954) 3.761 3.131 ( -0.412 -1.847 -1.238) 2.261 3.252 ( 0.316 3.234 -0.075) 3.250 3.280 ( 1.235 1.851 -1.995) 2.988 3.318 ( -0.363 -3.521 2.969) 4.620 3.377 ( -1.209 -5.272 -2.620) 6.010 3.464 ( -1.807 0.873 0.244) 2.022 3.472 ( -0.856 1.242 -1.004) 1.812 3.499 ( -1.057 -1.249 1.057) 1.948 3.524 ( -0.637 -2.227 -1.562) 2.794 3.903 ( 3.036 1.500 0.704) 3.459 3.916 ( 3.235 0.275 -0.461) 3.280 4.144 ( -0.631 4.138 0.879) 4.277 4.169 ( -1.111 1.498 -1.572) 2.439 4.391 ( -1.055 1.907 0.695) 2.287 4.396 ( -0.941 1.480 0.504) 1.825 4.415 ( -1.171 1.761 -0.042) 2.115 4.422 ( -0.997 1.163 -0.777) 1.718 6.061 ( -1.693 2.048 0.982) 2.833 6.079 ( -1.721 1.174 -0.805) 2.233 6.110 ( -1.614 0.094 0.847) 1.826 6.129 ( -1.135 -0.950 -0.903) 1.734 6.803 ( -0.288 11.245 0.924) 11.286 6.824 ( -0.952 9.802 -1.034) 9.903 7.013 ( -0.647 -6.133 0.398) 6.180 7.021 ( -0.286 -6.836 -0.338) 6.850 7.490 ( 0.852 4.143 -0.058) 4.230 7.508 ( 0.449 2.848 -1.755) 3.375 7.586 ( 3.479 -1.021 -0.295) 3.638 7.597 ( 3.106 -1.422 -1.373) 3.682 7.959 ( 2.377 4.388 5.545) 7.460 8.015 ( 2.440 -0.085 0.484) 2.489 8.128 ( -0.993 4.709 3.050) 5.698 8.164 ( -0.698 2.133 -0.443) 2.287 8.379 ( -0.775 3.839 0.232) 3.923 8.432 ( -1.198 3.475 -4.211) 5.590 8.496 ( -1.496 -7.257 1.066) 7.486 8.534 ( -1.745 -5.962 -2.254) 6.608 9.201 ( 0.093 4.496 0.030) 4.497 9.203 ( 0.068 4.428 -0.204) 4.433 9.269 ( -0.117 0.057 0.313) 0.339 9.271 ( -0.142 -0.037 0.068) 0.162 ======================= Grid point 226 (83/84) ======================= q-point: ( 0.33 0.46 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( 0.049 3.662 1.425) 3.930 2.126 ( 0.612 1.916 -0.779) 2.157 2.161 ( -2.709 6.146 2.186) 7.063 2.212 ( -3.376 2.405 -1.786) 4.513 2.302 ( 0.597 -0.118 -1.928) 2.021 2.327 ( -0.391 -0.958 -2.883) 3.063 2.364 ( -1.909 -1.263 -2.485) 3.379 2.367 ( -2.548 -1.699 -2.673) 4.065 2.639 ( 2.257 1.457 0.889) 2.830 2.651 ( 2.027 0.231 -0.238) 2.054 2.745 ( -1.852 0.543 2.182) 2.913 2.750 ( -1.945 -0.011 1.813) 2.659 2.867 ( 1.864 2.080 2.191) 3.550 2.902 ( 1.849 -0.935 -0.376) 2.106 2.930 ( -0.415 2.067 1.496) 2.585 2.961 ( 0.535 -0.567 -0.758) 1.087 3.082 ( 1.798 2.111 2.247) 3.569 3.091 ( 1.206 2.039 2.133) 3.188 3.136 ( 2.961 -1.462 -0.287) 3.315 3.141 ( 1.458 -1.185 -0.636) 1.984 3.277 ( 2.298 1.144 -0.100) 2.569 3.302 ( 1.170 0.640 -1.930) 2.346 3.320 ( 0.739 -3.346 1.845) 3.891 3.354 ( -1.064 -3.340 -1.410) 3.778 3.431 ( -1.603 1.113 0.834) 2.122 3.448 ( -1.830 1.819 -0.991) 2.764 3.473 ( -1.356 -2.656 0.881) 3.109 3.499 ( -1.940 -2.866 -1.575) 3.803 3.975 ( 4.467 2.503 0.469) 5.142 3.990 ( 4.499 1.152 -0.988) 4.748 4.122 ( -1.872 2.645 0.397) 3.265 4.138 ( -2.296 1.225 -1.085) 2.820 4.370 ( -0.953 1.992 0.552) 2.276 4.377 ( -0.956 1.789 0.087) 2.030 4.390 ( -1.287 1.570 0.424) 2.073 4.399 ( -1.355 1.035 -0.442) 1.762 6.032 ( -1.179 2.337 0.801) 2.737 6.044 ( -1.778 2.568 -0.350) 3.143 6.081 ( -1.269 -2.143 1.162) 2.748 6.099 ( -1.825 -2.538 -0.580) 3.179 6.801 ( 0.076 12.005 0.093) 12.006 6.809 ( -0.533 10.896 -0.592) 10.925 6.996 ( -0.868 -6.020 0.120) 6.083 7.009 ( -1.083 -6.996 -1.169) 7.175 7.521 ( 2.253 6.172 -0.392) 6.582 7.531 ( 1.795 5.620 -1.263) 6.033 7.643 ( 2.234 -3.224 -0.159) 3.925 7.649 ( 2.113 -3.436 -0.770) 4.107 8.010 ( 2.850 5.435 5.635) 8.332 8.063 ( 1.964 3.124 2.024) 4.209 8.109 ( -0.486 2.467 1.766) 3.072 8.149 ( -0.836 1.434 -0.956) 1.916 8.367 ( -0.249 2.874 -0.262) 2.897 8.404 ( -1.680 2.851 -3.226) 4.621 8.464 ( -1.543 -6.905 0.281) 7.081 8.492 ( -2.498 -5.814 -2.008) 6.639 9.203 ( 0.145 4.933 0.018) 4.935 9.205 ( 0.096 4.917 -0.125) 4.919 9.267 ( -0.133 -0.560 0.217) 0.615 9.268 ( -0.191 -0.591 0.060) 0.625 ======================= Grid point 227 (84/84) ======================= q-point: (-0.50 0.46 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 130 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.113 ( -1.156 5.807 1.951) 6.234 2.113 ( 1.156 5.807 1.951) 6.234 2.161 ( -2.033 1.539 -0.960) 2.725 2.161 ( 2.033 1.539 -0.960) 2.725 2.324 ( -1.465 -1.008 -2.223) 2.847 2.324 ( 1.465 -1.008 -2.223) 2.847 2.336 ( -0.719 -1.438 -3.107) 3.499 2.336 ( 0.719 -1.438 -3.107) 3.499 2.676 ( -0.701 3.112 0.802) 3.289 2.676 ( 0.701 3.112 0.802) 3.289 2.721 ( -0.468 -1.420 1.521) 2.133 2.721 ( 0.468 -1.420 1.521) 2.133 2.902 ( -1.805 2.254 2.595) 3.883 2.902 ( 1.805 2.254 2.595) 3.883 2.942 ( -1.895 -1.445 -0.880) 2.540 2.942 ( 1.895 -1.445 -0.880) 2.540 3.102 ( -0.244 3.353 1.359) 3.626 3.102 ( 0.244 3.353 1.359) 3.626 3.161 ( -0.207 -2.079 -0.246) 2.103 3.161 ( 0.207 -2.079 -0.246) 2.103 3.313 ( -0.772 -0.492 -0.695) 1.149 3.313 ( 0.772 -0.492 -0.695) 1.149 3.338 ( -0.981 -2.321 0.481) 2.566 3.338 ( 0.981 -2.321 0.481) 2.566 3.418 ( -0.685 1.495 -0.134) 1.649 3.418 ( 0.685 1.495 -0.134) 1.649 3.467 ( -0.977 -2.863 -0.657) 3.095 3.467 ( 0.977 -2.863 -0.657) 3.095 4.045 ( -1.411 4.099 -0.433) 4.356 4.045 ( 1.411 4.099 -0.433) 4.356 4.092 ( -1.287 -0.447 -0.336) 1.403 4.092 ( 1.287 -0.447 -0.336) 1.403 4.364 ( -0.328 2.359 0.265) 2.396 4.364 ( 0.328 2.359 0.265) 2.396 4.381 ( -0.422 0.917 0.119) 1.017 4.381 ( 0.422 0.917 0.119) 1.017 6.023 ( -0.336 2.420 0.307) 2.463 6.023 ( 0.336 2.420 0.307) 2.463 6.074 ( -0.620 -2.736 0.429) 2.838 6.074 ( 0.620 -2.736 0.429) 2.838 6.804 ( -0.132 12.123 -0.278) 12.127 6.804 ( 0.132 12.123 -0.278) 12.127 6.991 ( -0.499 -6.792 -0.858) 6.864 6.991 ( 0.499 -6.792 -0.858) 6.864 7.550 ( -0.285 7.313 -0.696) 7.351 7.550 ( 0.285 7.313 -0.696) 7.351 7.665 ( -0.244 -4.632 -0.379) 4.654 7.665 ( 0.244 -4.632 -0.379) 4.654 8.056 ( -1.957 6.721 5.274) 8.764 8.056 ( 1.957 6.721 5.274) 8.764 8.129 ( -1.551 -0.034 -1.026) 1.861 8.129 ( 1.551 -0.034 -1.026) 1.861 8.376 ( -1.211 2.191 -1.400) 2.869 8.376 ( 1.211 2.191 -1.400) 2.869 8.456 ( -0.946 -6.095 -1.272) 6.297 8.456 ( 0.946 -6.095 -1.272) 6.297 9.205 ( -0.035 5.207 -0.029) 5.208 9.205 ( 0.035 5.207 -0.029) 5.208 9.266 ( -0.040 -0.920 0.107) 0.927 9.266 ( 0.040 -0.920 0.107) 0.927 =================== 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 3/23400 10.0 662.195 754.848 586.332 0.000 0.000 -0.000 3/23400 20.0 76.598 93.052 66.010 0.000 0.000 -0.000 3/23400 30.0 27.152 34.630 23.829 0.000 0.000 -0.000 3/23400 40.0 15.182 19.807 13.529 0.000 0.000 -0.000 3/23400 50.0 10.178 13.464 9.160 0.000 0.000 -0.000 3/23400 60.0 7.504 10.028 6.803 0.000 0.000 -0.000 3/23400 70.0 5.878 7.922 5.362 0.000 0.000 -0.000 3/23400 80.0 4.803 6.524 4.406 0.000 0.000 -0.000 3/23400 90.0 4.050 5.540 3.734 0.000 0.000 -0.000 3/23400 100.0 3.497 4.816 3.239 0.000 0.000 -0.000 3/23400 110.0 3.077 4.262 2.862 0.000 0.000 -0.000 3/23400 120.0 2.747 3.826 2.565 0.000 0.000 -0.000 3/23400 130.0 2.482 3.474 2.325 0.000 0.000 -0.000 3/23400 140.0 2.264 3.184 2.127 0.000 0.000 -0.000 3/23400 150.0 2.082 2.940 1.962 0.000 0.000 -0.000 3/23400 160.0 1.929 2.732 1.821 0.000 0.000 -0.000 3/23400 170.0 1.796 2.553 1.700 0.000 0.000 -0.000 3/23400 180.0 1.682 2.397 1.595 0.000 0.000 -0.000 3/23400 190.0 1.581 2.260 1.502 0.000 0.000 -0.000 3/23400 200.0 1.492 2.138 1.420 0.000 0.000 -0.000 3/23400 210.0 1.413 2.028 1.346 0.000 0.000 -0.000 3/23400 220.0 1.342 1.930 1.280 0.000 0.000 -0.000 3/23400 230.0 1.278 1.841 1.221 0.000 0.000 -0.000 3/23400 240.0 1.221 1.761 1.166 0.000 0.000 -0.000 3/23400 250.0 1.168 1.687 1.117 0.000 0.000 -0.000 3/23400 260.0 1.119 1.619 1.072 0.000 0.000 -0.000 3/23400 270.0 1.075 1.557 1.030 0.000 0.000 -0.000 3/23400 280.0 1.034 1.499 0.991 0.000 0.000 -0.000 3/23400 290.0 0.996 1.446 0.956 0.000 0.000 -0.000 3/23400 300.0 0.961 1.396 0.923 0.000 0.000 -0.000 3/23400 310.0 0.929 1.350 0.892 0.000 0.000 -0.000 3/23400 320.0 0.898 1.306 0.863 0.000 0.000 -0.000 3/23400 330.0 0.870 1.266 0.836 0.000 0.000 -0.000 3/23400 340.0 0.843 1.228 0.810 0.000 0.000 -0.000 3/23400 350.0 0.818 1.192 0.787 0.000 0.000 -0.000 3/23400 360.0 0.794 1.158 0.764 0.000 0.000 -0.000 3/23400 370.0 0.772 1.126 0.743 0.000 0.000 -0.000 3/23400 380.0 0.751 1.096 0.723 0.000 0.000 -0.000 3/23400 390.0 0.731 1.067 0.704 0.000 0.000 -0.000 3/23400 400.0 0.712 1.040 0.686 0.000 0.000 -0.000 3/23400 410.0 0.694 1.014 0.669 0.000 0.000 -0.000 3/23400 420.0 0.677 0.990 0.653 0.000 0.000 -0.000 3/23400 430.0 0.661 0.967 0.637 0.000 0.000 -0.000 3/23400 440.0 0.646 0.944 0.622 0.000 0.000 -0.000 3/23400 450.0 0.631 0.923 0.608 0.000 0.000 -0.000 3/23400 460.0 0.617 0.903 0.595 0.000 0.000 -0.000 3/23400 470.0 0.603 0.883 0.582 0.000 0.000 -0.000 3/23400 480.0 0.591 0.865 0.570 0.000 0.000 -0.000 3/23400 490.0 0.578 0.847 0.558 0.000 0.000 -0.000 3/23400 500.0 0.566 0.830 0.547 0.000 0.000 -0.000 3/23400 510.0 0.555 0.813 0.536 0.000 0.000 -0.000 3/23400 520.0 0.544 0.798 0.525 0.000 0.000 -0.000 3/23400 530.0 0.534 0.783 0.515 0.000 0.000 -0.000 3/23400 540.0 0.524 0.768 0.506 0.000 0.000 -0.000 3/23400 550.0 0.514 0.754 0.496 0.000 0.000 -0.000 3/23400 560.0 0.505 0.740 0.487 0.000 0.000 -0.000 3/23400 570.0 0.496 0.727 0.479 0.000 0.000 -0.000 3/23400 580.0 0.487 0.715 0.470 0.000 0.000 -0.000 3/23400 590.0 0.479 0.702 0.462 0.000 0.000 -0.000 3/23400 600.0 0.471 0.691 0.455 0.000 0.000 -0.000 3/23400 610.0 0.463 0.679 0.447 0.000 0.000 -0.000 3/23400 620.0 0.455 0.668 0.440 0.000 0.000 -0.000 3/23400 630.0 0.448 0.658 0.433 0.000 0.000 -0.000 3/23400 640.0 0.441 0.647 0.426 0.000 0.000 -0.000 3/23400 650.0 0.434 0.637 0.419 0.000 0.000 -0.000 3/23400 660.0 0.427 0.628 0.413 0.000 0.000 -0.000 3/23400 670.0 0.421 0.618 0.407 0.000 0.000 -0.000 3/23400 680.0 0.415 0.609 0.401 0.000 0.000 -0.000 3/23400 690.0 0.409 0.600 0.395 0.000 0.000 -0.000 3/23400 700.0 0.403 0.592 0.389 0.000 0.000 -0.000 3/23400 710.0 0.397 0.583 0.384 0.000 0.000 -0.000 3/23400 720.0 0.391 0.575 0.378 0.000 0.000 -0.000 3/23400 730.0 0.386 0.567 0.373 0.000 0.000 -0.000 3/23400 740.0 0.381 0.560 0.368 0.000 0.000 -0.000 3/23400 750.0 0.376 0.552 0.363 0.000 0.000 -0.000 3/23400 760.0 0.371 0.545 0.358 0.000 0.000 -0.000 3/23400 770.0 0.366 0.538 0.354 0.000 0.000 -0.000 3/23400 780.0 0.361 0.531 0.349 0.000 0.000 -0.000 3/23400 790.0 0.356 0.524 0.345 0.000 0.000 -0.000 3/23400 800.0 0.352 0.517 0.340 0.000 0.000 -0.000 3/23400 810.0 0.348 0.511 0.336 0.000 0.000 -0.000 3/23400 820.0 0.343 0.505 0.332 0.000 0.000 -0.000 3/23400 830.0 0.339 0.499 0.328 0.000 0.000 -0.000 3/23400 840.0 0.335 0.493 0.324 0.000 0.000 -0.000 3/23400 850.0 0.331 0.487 0.320 0.000 0.000 -0.000 3/23400 860.0 0.327 0.481 0.317 0.000 0.000 -0.000 3/23400 870.0 0.323 0.476 0.313 0.000 0.000 -0.000 3/23400 880.0 0.320 0.470 0.309 0.000 0.000 -0.000 3/23400 890.0 0.316 0.465 0.306 0.000 0.000 -0.000 3/23400 900.0 0.313 0.460 0.302 0.000 0.000 -0.000 3/23400 910.0 0.309 0.455 0.299 0.000 0.000 -0.000 3/23400 920.0 0.306 0.450 0.296 0.000 0.000 -0.000 3/23400 930.0 0.302 0.445 0.293 0.000 0.000 -0.000 3/23400 940.0 0.299 0.440 0.290 0.000 0.000 -0.000 3/23400 950.0 0.296 0.436 0.286 0.000 0.000 -0.000 3/23400 960.0 0.293 0.431 0.283 0.000 0.000 -0.000 3/23400 970.0 0.290 0.427 0.281 0.000 0.000 -0.000 3/23400 980.0 0.287 0.422 0.278 0.000 0.000 -0.000 3/23400 990.0 0.284 0.418 0.275 0.000 0.000 -0.000 3/23400 1000.0 0.281 0.414 0.272 0.000 0.000 -0.000 3/23400 Thermal conductivity related properties were written into "kappa-m6135.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:08:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|