----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:58:03]------------------------- 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: [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.482704399999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.142795340000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.868878970000001 Atomic positions (fractional): *1 Rb 0.82783405815522 0.75000000000000 0.02825729350217 85.468 2 Rb 0.67216594184478 0.25000000000000 0.52825729350217 85.468 3 Rb 0.32783405815522 0.75000000000000 0.47174270649783 85.468 *4 Rb 0.01262365449708 0.25000000000000 0.32665846161103 85.468 5 Rb 0.48737634550292 0.75000000000000 0.82665846161103 85.468 6 Rb 0.17216594184478 0.25000000000000 0.97174270649783 85.468 7 Rb 0.98737634550292 0.75000000000000 0.67334153838897 85.468 8 Rb 0.51262365449708 0.25000000000000 0.17334153838897 85.468 *9 Cu 0.74290542209086 0.75000000000000 0.31057774316885 63.546 10 Cu 0.25709457790914 0.25000000000000 0.68942225683115 63.546 11 Cu 0.24290542209086 0.75000000000000 0.18942225683115 63.546 12 Cu 0.75709457790914 0.25000000000000 0.81057774316885 63.546 *13 Cl 0.43373848940767 0.25000000000000 0.63925166404179 35.453 *14 Cl 0.85868362954636 0.75000000000000 0.44908214774311 35.453 15 Cl 0.14131637045364 0.25000000000000 0.55091785225689 35.453 *16 Cl 0.27142829889037 0.25000000000000 0.27499476307652 35.453 17 Cl 0.93373848940767 0.25000000000000 0.86074833595821 35.453 18 Cl 0.35868362954636 0.75000000000000 0.05091785225689 35.453 19 Cl 0.56626151059233 0.75000000000000 0.36074833595821 35.453 20 Cl 0.77142829889037 0.25000000000000 0.22500523692348 35.453 21 Cl 0.22857170110964 0.75000000000000 0.77499476307652 35.453 22 Cl 0.72857170110963 0.75000000000000 0.72500523692348 35.453 23 Cl 0.64131637045364 0.25000000000000 0.94908214774311 35.453 24 Cl 0.06626151059233 0.75000000000000 0.13925166404179 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.482704399999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.142795340000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.868878970000001 Atomic positions (fractional): *1 Rb 0.82783405815522 0.75000000000000 0.02825729350217 85.468 > 1 2 Rb 0.67216594184478 0.25000000000000 0.52825729350217 85.468 > 2 3 Rb 0.32783405815522 0.75000000000000 0.47174270649783 85.468 > 3 *4 Rb 0.01262365449708 0.25000000000000 0.32665846161103 85.468 > 4 5 Rb 0.48737634550292 0.75000000000000 0.82665846161103 85.468 > 5 6 Rb 0.17216594184478 0.25000000000000 0.97174270649783 85.468 > 6 7 Rb 0.98737634550292 0.75000000000000 0.67334153838897 85.468 > 7 8 Rb 0.51262365449708 0.25000000000000 0.17334153838897 85.468 > 8 *9 Cu 0.74290542209086 0.75000000000000 0.31057774316885 63.546 > 9 10 Cu 0.25709457790914 0.25000000000000 0.68942225683115 63.546 > 10 11 Cu 0.24290542209086 0.75000000000000 0.18942225683115 63.546 > 11 12 Cu 0.75709457790914 0.25000000000000 0.81057774316885 63.546 > 12 *13 Cl 0.43373848940767 0.25000000000000 0.63925166404179 35.453 > 13 *14 Cl 0.85868362954636 0.75000000000000 0.44908214774311 35.453 > 14 15 Cl 0.14131637045364 0.25000000000000 0.55091785225689 35.453 > 15 *16 Cl 0.27142829889037 0.25000000000000 0.27499476307652 35.453 > 16 17 Cl 0.93373848940767 0.25000000000000 0.86074833595821 35.453 > 17 18 Cl 0.35868362954636 0.75000000000000 0.05091785225689 35.453 > 18 19 Cl 0.56626151059233 0.75000000000000 0.36074833595821 35.453 > 19 20 Cl 0.77142829889037 0.25000000000000 0.22500523692348 35.453 > 20 21 Cl 0.22857170110964 0.75000000000000 0.77499476307652 35.453 > 21 22 Cl 0.72857170110963 0.75000000000000 0.72500523692348 35.453 > 22 23 Cl 0.64131637045364 0.25000000000000 0.94908214774311 35.453 > 23 24 Cl 0.06626151059233 0.75000000000000 0.13925166404179 35.453 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.482704399999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.571181360000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.868878970000001 Atomic positions (fractional): *1 Rb 0.82783405815522 0.18750000000000 0.02825729350217 85.468 > 1 2 Rb 0.82783405815522 0.43750000000000 0.02825729350217 85.468 > 1 3 Rb 0.82783405815522 0.68750000000000 0.02825729350217 85.468 > 1 4 Rb 0.82783405815522 0.93750000000000 0.02825729350217 85.468 > 1 5 Rb 0.67216594184478 0.06250000000000 0.52825729350217 85.468 > 2 6 Rb 0.67216594184478 0.31250000000000 0.52825729350217 85.468 > 2 7 Rb 0.67216594184478 0.56250000000000 0.52825729350217 85.468 > 2 8 Rb 0.67216594184478 0.81250000000000 0.52825729350217 85.468 > 2 9 Rb 0.32783405815522 0.18750000000000 0.47174270649783 85.468 > 3 10 Rb 0.32783405815522 0.43750000000000 0.47174270649783 85.468 > 3 11 Rb 0.32783405815522 0.68750000000000 0.47174270649783 85.468 > 3 12 Rb 0.32783405815522 0.93750000000000 0.47174270649783 85.468 > 3 *13 Rb 0.01262365449708 0.06250000000000 0.32665846161103 85.468 > 4 14 Rb 0.01262365449708 0.31250000000000 0.32665846161103 85.468 > 4 15 Rb 0.01262365449708 0.56250000000000 0.32665846161103 85.468 > 4 16 Rb 0.01262365449708 0.81250000000000 0.32665846161103 85.468 > 4 17 Rb 0.48737634550292 0.18750000000000 0.82665846161103 85.468 > 5 18 Rb 0.48737634550292 0.43750000000000 0.82665846161103 85.468 > 5 19 Rb 0.48737634550292 0.68750000000000 0.82665846161103 85.468 > 5 20 Rb 0.48737634550292 0.93750000000000 0.82665846161103 85.468 > 5 21 Rb 0.17216594184478 0.06250000000000 0.97174270649783 85.468 > 6 22 Rb 0.17216594184478 0.31250000000000 0.97174270649783 85.468 > 6 23 Rb 0.17216594184478 0.56250000000000 0.97174270649783 85.468 > 6 24 Rb 0.17216594184478 0.81250000000000 0.97174270649783 85.468 > 6 25 Rb 0.98737634550292 0.18750000000000 0.67334153838897 85.468 > 7 26 Rb 0.98737634550292 0.43750000000000 0.67334153838897 85.468 > 7 27 Rb 0.98737634550292 0.68750000000000 0.67334153838897 85.468 > 7 28 Rb 0.98737634550292 0.93750000000000 0.67334153838897 85.468 > 7 29 Rb 0.51262365449708 0.06250000000000 0.17334153838897 85.468 > 8 30 Rb 0.51262365449708 0.31250000000000 0.17334153838897 85.468 > 8 31 Rb 0.51262365449708 0.56250000000000 0.17334153838897 85.468 > 8 32 Rb 0.51262365449708 0.81250000000000 0.17334153838897 85.468 > 8 *33 Cu 0.74290542209086 0.18750000000000 0.31057774316885 63.546 > 9 34 Cu 0.74290542209086 0.43750000000000 0.31057774316885 63.546 > 9 35 Cu 0.74290542209086 0.68750000000000 0.31057774316885 63.546 > 9 36 Cu 0.74290542209086 0.93750000000000 0.31057774316885 63.546 > 9 37 Cu 0.25709457790914 0.06250000000000 0.68942225683115 63.546 > 10 38 Cu 0.25709457790914 0.31250000000000 0.68942225683115 63.546 > 10 39 Cu 0.25709457790914 0.56250000000000 0.68942225683115 63.546 > 10 40 Cu 0.25709457790914 0.81250000000000 0.68942225683115 63.546 > 10 41 Cu 0.24290542209086 0.18750000000000 0.18942225683115 63.546 > 11 42 Cu 0.24290542209086 0.43750000000000 0.18942225683115 63.546 > 11 43 Cu 0.24290542209086 0.68750000000000 0.18942225683115 63.546 > 11 44 Cu 0.24290542209086 0.93750000000000 0.18942225683115 63.546 > 11 45 Cu 0.75709457790914 0.06250000000000 0.81057774316885 63.546 > 12 46 Cu 0.75709457790914 0.31250000000000 0.81057774316885 63.546 > 12 47 Cu 0.75709457790914 0.56250000000000 0.81057774316885 63.546 > 12 48 Cu 0.75709457790914 0.81250000000000 0.81057774316885 63.546 > 12 *49 Cl 0.43373848940767 0.06250000000000 0.63925166404179 35.453 > 13 50 Cl 0.43373848940767 0.31250000000000 0.63925166404179 35.453 > 13 51 Cl 0.43373848940767 0.56250000000000 0.63925166404179 35.453 > 13 52 Cl 0.43373848940767 0.81250000000000 0.63925166404179 35.453 > 13 *53 Cl 0.85868362954636 0.18750000000000 0.44908214774311 35.453 > 14 54 Cl 0.85868362954636 0.43750000000000 0.44908214774311 35.453 > 14 55 Cl 0.85868362954636 0.68750000000000 0.44908214774311 35.453 > 14 56 Cl 0.85868362954636 0.93750000000000 0.44908214774311 35.453 > 14 57 Cl 0.14131637045364 0.06250000000000 0.55091785225689 35.453 > 15 58 Cl 0.14131637045364 0.31250000000000 0.55091785225689 35.453 > 15 59 Cl 0.14131637045364 0.56250000000000 0.55091785225689 35.453 > 15 60 Cl 0.14131637045364 0.81250000000000 0.55091785225689 35.453 > 15 *61 Cl 0.27142829889037 0.06250000000000 0.27499476307652 35.453 > 16 62 Cl 0.27142829889037 0.31250000000000 0.27499476307652 35.453 > 16 63 Cl 0.27142829889037 0.56250000000000 0.27499476307652 35.453 > 16 64 Cl 0.27142829889037 0.81250000000000 0.27499476307652 35.453 > 16 65 Cl 0.93373848940767 0.06250000000000 0.86074833595821 35.453 > 17 66 Cl 0.93373848940767 0.31250000000000 0.86074833595821 35.453 > 17 67 Cl 0.93373848940767 0.56250000000000 0.86074833595821 35.453 > 17 68 Cl 0.93373848940767 0.81250000000000 0.86074833595821 35.453 > 17 69 Cl 0.35868362954636 0.18750000000000 0.05091785225689 35.453 > 18 70 Cl 0.35868362954636 0.43750000000000 0.05091785225689 35.453 > 18 71 Cl 0.35868362954636 0.68750000000000 0.05091785225689 35.453 > 18 72 Cl 0.35868362954636 0.93750000000000 0.05091785225689 35.453 > 18 73 Cl 0.56626151059233 0.18750000000000 0.36074833595821 35.453 > 19 74 Cl 0.56626151059233 0.43750000000000 0.36074833595821 35.453 > 19 75 Cl 0.56626151059233 0.68750000000000 0.36074833595821 35.453 > 19 76 Cl 0.56626151059233 0.93750000000000 0.36074833595821 35.453 > 19 77 Cl 0.77142829889037 0.06250000000000 0.22500523692348 35.453 > 20 78 Cl 0.77142829889037 0.31250000000000 0.22500523692348 35.453 > 20 79 Cl 0.77142829889037 0.56250000000000 0.22500523692348 35.453 > 20 80 Cl 0.77142829889037 0.81250000000000 0.22500523692348 35.453 > 20 81 Cl 0.22857170110964 0.18750000000000 0.77499476307652 35.453 > 21 82 Cl 0.22857170110964 0.43750000000000 0.77499476307652 35.453 > 21 83 Cl 0.22857170110964 0.68750000000000 0.77499476307652 35.453 > 21 84 Cl 0.22857170110964 0.93750000000000 0.77499476307652 35.453 > 21 85 Cl 0.72857170110963 0.18750000000000 0.72500523692348 35.453 > 22 86 Cl 0.72857170110963 0.43750000000000 0.72500523692348 35.453 > 22 87 Cl 0.72857170110963 0.68750000000000 0.72500523692348 35.453 > 22 88 Cl 0.72857170110963 0.93750000000000 0.72500523692348 35.453 > 22 89 Cl 0.64131637045364 0.06250000000000 0.94908214774311 35.453 > 23 90 Cl 0.64131637045364 0.31250000000000 0.94908214774311 35.453 > 23 91 Cl 0.64131637045364 0.56250000000000 0.94908214774311 35.453 > 23 92 Cl 0.64131637045364 0.81250000000000 0.94908214774311 35.453 > 23 93 Cl 0.06626151059233 0.18750000000000 0.13925166404179 35.453 > 24 94 Cl 0.06626151059233 0.43750000000000 0.13925166404179 35.453 > 24 95 Cl 0.06626151059233 0.68750000000000 0.13925166404179 35.453 > 24 96 Cl 0.06626151059233 0.93750000000000 0.13925166404179 35.453 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9760500 0.0000000 0.0000000 0.0000000 3.2325794 0.0000000 0.0000000 0.0000000 2.9203100 -------------------------- Born effective charges -------------------------- 1 Rb 1.1152682 0.0000000 0.0814630 0.0000000 1.2131535 0.0000000 0.0442554 0.0000000 1.4123213 2 Rb 1.1152682 0.0000000 -0.0814630 0.0000000 1.2131535 0.0000000 -0.0442554 0.0000000 1.4123213 3 Rb 1.1152682 0.0000000 -0.0814630 0.0000000 1.2131535 0.0000000 -0.0442554 0.0000000 1.4123213 4 Rb 1.4267194 0.0000000 -0.1633487 0.0000000 1.0747884 0.0000000 -0.1581660 0.0000000 1.1911259 5 Rb 1.4267194 0.0000000 0.1633487 0.0000000 1.0747884 0.0000000 0.1581660 0.0000000 1.1911259 6 Rb 1.1152682 0.0000000 0.0814630 0.0000000 1.2131535 0.0000000 0.0442554 0.0000000 1.4123213 7 Rb 1.4267194 0.0000000 -0.1633487 0.0000000 1.0747884 0.0000000 -0.1581660 0.0000000 1.1911259 8 Rb 1.4267194 0.0000000 0.1633487 0.0000000 1.0747884 0.0000000 0.1581660 0.0000000 1.1911259 9 Cu 0.7974202 0.0000000 0.0276055 0.0000000 1.2083148 0.0000000 0.0542672 0.0000000 0.6068376 10 Cu 0.7974202 0.0000000 0.0276055 0.0000000 1.2083148 0.0000000 0.0542672 0.0000000 0.6068376 11 Cu 0.7974202 0.0000000 -0.0276055 0.0000000 1.2083148 0.0000000 -0.0542672 0.0000000 0.6068376 12 Cu 0.7974202 0.0000000 -0.0276055 0.0000000 1.2083148 0.0000000 -0.0542672 0.0000000 0.6068376 13 Cl -1.2955665 0.0000000 0.0475996 0.0000000 -0.9661362 0.0000000 -0.0090334 0.0000000 -1.0517905 14 Cl -1.1709812 0.0000000 -0.1018304 0.0000000 -0.9598607 0.0000000 -0.1027138 0.0000000 -1.1876507 15 Cl -1.1709812 0.0000000 -0.1018304 0.0000000 -0.9598607 0.0000000 -0.1027138 0.0000000 -1.1876507 16 Cl -0.8728600 0.0000000 -0.0436242 0.0000000 -1.5702599 0.0000000 -0.0234095 0.0000000 -0.9708435 17 Cl -1.2955665 0.0000000 -0.0475996 0.0000000 -0.9661362 0.0000000 0.0090334 0.0000000 -1.0517905 18 Cl -1.1709812 0.0000000 0.1018304 0.0000000 -0.9598607 0.0000000 0.1027138 0.0000000 -1.1876507 19 Cl -1.2955665 0.0000000 0.0475996 0.0000000 -0.9661362 0.0000000 -0.0090334 0.0000000 -1.0517905 20 Cl -0.8728600 0.0000000 0.0436242 0.0000000 -1.5702599 0.0000000 0.0234095 0.0000000 -0.9708435 21 Cl -0.8728600 0.0000000 0.0436242 0.0000000 -1.5702599 0.0000000 0.0234095 0.0000000 -0.9708435 22 Cl -0.8728600 0.0000000 -0.0436242 0.0000000 -1.5702599 0.0000000 -0.0234095 0.0000000 -0.9708435 23 Cl -1.1709812 0.0000000 0.1018304 0.0000000 -0.9598607 0.0000000 0.1027138 0.0000000 -1.1876507 24 Cl -1.2955665 0.0000000 -0.0475996 0.0000000 -0.9661362 0.0000000 0.0090334 0.0000000 -1.0517905 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1422 Number of blocks in projector: 1422 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: 360 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 216 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 216 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 210 Use standard eigh solver. Tree of FC basis block matrices: - (1422, 1392), data: False |-- (210, 204), data: True |-- (210, 204), data: True |-- (210, 204), data: True |-- (216, 216), data: True |-- (216, 216), data: True |-- (360, 348), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 400 - Time: 1.599 Solver_block: 200 / 400 - Time: 1.593 Solver_block: 300 / 400 - Time: 1.595 Solver_block: 400 / 400 - Time: 1.597 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.420 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1422 Number of blocks in projector: 1422 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: 360 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 216 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 216 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 210 Use standard eigh solver. Tree of FC basis block matrices: - (1422, 1392), data: False |-- (210, 204), data: True |-- (210, 204), data: True |-- (210, 204), data: True |-- (216, 216), data: True |-- (216, 216), data: True |-- (360, 348), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 20:58:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:58:25]------------------------- 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): [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.482704399999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.142795340000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.868878970000001 Atomic positions (fractional): 1 Rb 0.82783405815522 0.75000000000000 0.02825729350217 85.468 2 Rb 0.67216594184478 0.25000000000000 0.52825729350217 85.468 3 Rb 0.32783405815522 0.75000000000000 0.47174270649783 85.468 4 Rb 0.01262365449708 0.25000000000000 0.32665846161103 85.468 5 Rb 0.48737634550292 0.75000000000000 0.82665846161103 85.468 6 Rb 0.17216594184478 0.25000000000000 0.97174270649783 85.468 7 Rb 0.98737634550292 0.75000000000000 0.67334153838897 85.468 8 Rb 0.51262365449708 0.25000000000000 0.17334153838897 85.468 9 Cu 0.74290542209086 0.75000000000000 0.31057774316885 63.546 10 Cu 0.25709457790914 0.25000000000000 0.68942225683115 63.546 11 Cu 0.24290542209086 0.75000000000000 0.18942225683115 63.546 12 Cu 0.75709457790914 0.25000000000000 0.81057774316885 63.546 13 Cl 0.43373848940767 0.25000000000000 0.63925166404179 35.453 14 Cl 0.85868362954636 0.75000000000000 0.44908214774311 35.453 15 Cl 0.14131637045364 0.25000000000000 0.55091785225689 35.453 16 Cl 0.27142829889037 0.25000000000000 0.27499476307652 35.453 17 Cl 0.93373848940767 0.25000000000000 0.86074833595821 35.453 18 Cl 0.35868362954636 0.75000000000000 0.05091785225689 35.453 19 Cl 0.56626151059233 0.75000000000000 0.36074833595821 35.453 20 Cl 0.77142829889037 0.25000000000000 0.22500523692348 35.453 21 Cl 0.22857170110964 0.75000000000000 0.77499476307652 35.453 22 Cl 0.72857170110963 0.75000000000000 0.72500523692348 35.453 23 Cl 0.64131637045364 0.25000000000000 0.94908214774311 35.453 24 Cl 0.06626151059233 0.75000000000000 0.13925166404179 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.482704399999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.571181360000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.868878970000001 Atomic positions (fractional): 1 Rb 0.82783405815522 0.18750000000000 0.02825729350217 85.468 > 1 2 Rb 0.82783405815522 0.43750000000000 0.02825729350217 85.468 > 1 3 Rb 0.82783405815522 0.68750000000000 0.02825729350217 85.468 > 1 4 Rb 0.82783405815522 0.93750000000000 0.02825729350217 85.468 > 1 5 Rb 0.67216594184478 0.06250000000000 0.52825729350217 85.468 > 5 6 Rb 0.67216594184478 0.31250000000000 0.52825729350217 85.468 > 5 7 Rb 0.67216594184478 0.56250000000000 0.52825729350217 85.468 > 5 8 Rb 0.67216594184478 0.81250000000000 0.52825729350217 85.468 > 5 9 Rb 0.32783405815522 0.18750000000000 0.47174270649783 85.468 > 9 10 Rb 0.32783405815522 0.43750000000000 0.47174270649783 85.468 > 9 11 Rb 0.32783405815522 0.68750000000000 0.47174270649783 85.468 > 9 12 Rb 0.32783405815522 0.93750000000000 0.47174270649783 85.468 > 9 13 Rb 0.01262365449708 0.06250000000000 0.32665846161103 85.468 > 13 14 Rb 0.01262365449708 0.31250000000000 0.32665846161103 85.468 > 13 15 Rb 0.01262365449708 0.56250000000000 0.32665846161103 85.468 > 13 16 Rb 0.01262365449708 0.81250000000000 0.32665846161103 85.468 > 13 17 Rb 0.48737634550292 0.18750000000000 0.82665846161103 85.468 > 17 18 Rb 0.48737634550292 0.43750000000000 0.82665846161103 85.468 > 17 19 Rb 0.48737634550292 0.68750000000000 0.82665846161103 85.468 > 17 20 Rb 0.48737634550292 0.93750000000000 0.82665846161103 85.468 > 17 21 Rb 0.17216594184478 0.06250000000000 0.97174270649783 85.468 > 21 22 Rb 0.17216594184478 0.31250000000000 0.97174270649783 85.468 > 21 23 Rb 0.17216594184478 0.56250000000000 0.97174270649783 85.468 > 21 24 Rb 0.17216594184478 0.81250000000000 0.97174270649783 85.468 > 21 25 Rb 0.98737634550292 0.18750000000000 0.67334153838897 85.468 > 25 26 Rb 0.98737634550292 0.43750000000000 0.67334153838897 85.468 > 25 27 Rb 0.98737634550292 0.68750000000000 0.67334153838897 85.468 > 25 28 Rb 0.98737634550292 0.93750000000000 0.67334153838897 85.468 > 25 29 Rb 0.51262365449708 0.06250000000000 0.17334153838897 85.468 > 29 30 Rb 0.51262365449708 0.31250000000000 0.17334153838897 85.468 > 29 31 Rb 0.51262365449708 0.56250000000000 0.17334153838897 85.468 > 29 32 Rb 0.51262365449708 0.81250000000000 0.17334153838897 85.468 > 29 33 Cu 0.74290542209086 0.18750000000000 0.31057774316885 63.546 > 33 34 Cu 0.74290542209086 0.43750000000000 0.31057774316885 63.546 > 33 35 Cu 0.74290542209086 0.68750000000000 0.31057774316885 63.546 > 33 36 Cu 0.74290542209086 0.93750000000000 0.31057774316885 63.546 > 33 37 Cu 0.25709457790914 0.06250000000000 0.68942225683115 63.546 > 37 38 Cu 0.25709457790914 0.31250000000000 0.68942225683115 63.546 > 37 39 Cu 0.25709457790914 0.56250000000000 0.68942225683115 63.546 > 37 40 Cu 0.25709457790914 0.81250000000000 0.68942225683115 63.546 > 37 41 Cu 0.24290542209086 0.18750000000000 0.18942225683115 63.546 > 41 42 Cu 0.24290542209086 0.43750000000000 0.18942225683115 63.546 > 41 43 Cu 0.24290542209086 0.68750000000000 0.18942225683115 63.546 > 41 44 Cu 0.24290542209086 0.93750000000000 0.18942225683115 63.546 > 41 45 Cu 0.75709457790914 0.06250000000000 0.81057774316885 63.546 > 45 46 Cu 0.75709457790914 0.31250000000000 0.81057774316885 63.546 > 45 47 Cu 0.75709457790914 0.56250000000000 0.81057774316885 63.546 > 45 48 Cu 0.75709457790914 0.81250000000000 0.81057774316885 63.546 > 45 49 Cl 0.43373848940767 0.06250000000000 0.63925166404179 35.453 > 49 50 Cl 0.43373848940767 0.31250000000000 0.63925166404179 35.453 > 49 51 Cl 0.43373848940767 0.56250000000000 0.63925166404179 35.453 > 49 52 Cl 0.43373848940767 0.81250000000000 0.63925166404179 35.453 > 49 53 Cl 0.85868362954636 0.18750000000000 0.44908214774311 35.453 > 53 54 Cl 0.85868362954636 0.43750000000000 0.44908214774311 35.453 > 53 55 Cl 0.85868362954636 0.68750000000000 0.44908214774311 35.453 > 53 56 Cl 0.85868362954636 0.93750000000000 0.44908214774311 35.453 > 53 57 Cl 0.14131637045364 0.06250000000000 0.55091785225689 35.453 > 57 58 Cl 0.14131637045364 0.31250000000000 0.55091785225689 35.453 > 57 59 Cl 0.14131637045364 0.56250000000000 0.55091785225689 35.453 > 57 60 Cl 0.14131637045364 0.81250000000000 0.55091785225689 35.453 > 57 61 Cl 0.27142829889037 0.06250000000000 0.27499476307652 35.453 > 61 62 Cl 0.27142829889037 0.31250000000000 0.27499476307652 35.453 > 61 63 Cl 0.27142829889037 0.56250000000000 0.27499476307652 35.453 > 61 64 Cl 0.27142829889037 0.81250000000000 0.27499476307652 35.453 > 61 65 Cl 0.93373848940767 0.06250000000000 0.86074833595821 35.453 > 65 66 Cl 0.93373848940767 0.31250000000000 0.86074833595821 35.453 > 65 67 Cl 0.93373848940767 0.56250000000000 0.86074833595821 35.453 > 65 68 Cl 0.93373848940767 0.81250000000000 0.86074833595821 35.453 > 65 69 Cl 0.35868362954636 0.18750000000000 0.05091785225689 35.453 > 69 70 Cl 0.35868362954636 0.43750000000000 0.05091785225689 35.453 > 69 71 Cl 0.35868362954636 0.68750000000000 0.05091785225689 35.453 > 69 72 Cl 0.35868362954636 0.93750000000000 0.05091785225689 35.453 > 69 73 Cl 0.56626151059233 0.18750000000000 0.36074833595821 35.453 > 73 74 Cl 0.56626151059233 0.43750000000000 0.36074833595821 35.453 > 73 75 Cl 0.56626151059233 0.68750000000000 0.36074833595821 35.453 > 73 76 Cl 0.56626151059233 0.93750000000000 0.36074833595821 35.453 > 73 77 Cl 0.77142829889037 0.06250000000000 0.22500523692348 35.453 > 77 78 Cl 0.77142829889037 0.31250000000000 0.22500523692348 35.453 > 77 79 Cl 0.77142829889037 0.56250000000000 0.22500523692348 35.453 > 77 80 Cl 0.77142829889037 0.81250000000000 0.22500523692348 35.453 > 77 81 Cl 0.22857170110964 0.18750000000000 0.77499476307652 35.453 > 81 82 Cl 0.22857170110964 0.43750000000000 0.77499476307652 35.453 > 81 83 Cl 0.22857170110964 0.68750000000000 0.77499476307652 35.453 > 81 84 Cl 0.22857170110964 0.93750000000000 0.77499476307652 35.453 > 81 85 Cl 0.72857170110963 0.18750000000000 0.72500523692348 35.453 > 85 86 Cl 0.72857170110963 0.43750000000000 0.72500523692348 35.453 > 85 87 Cl 0.72857170110963 0.68750000000000 0.72500523692348 35.453 > 85 88 Cl 0.72857170110963 0.93750000000000 0.72500523692348 35.453 > 85 89 Cl 0.64131637045364 0.06250000000000 0.94908214774311 35.453 > 89 90 Cl 0.64131637045364 0.31250000000000 0.94908214774311 35.453 > 89 91 Cl 0.64131637045364 0.56250000000000 0.94908214774311 35.453 > 89 92 Cl 0.64131637045364 0.81250000000000 0.94908214774311 35.453 > 89 93 Cl 0.06626151059233 0.18750000000000 0.13925166404179 35.453 > 93 94 Cl 0.06626151059233 0.43750000000000 0.13925166404179 35.453 > 93 95 Cl 0.06626151059233 0.68750000000000 0.13925166404179 35.453 > 93 96 Cl 0.06626151059233 0.93750000000000 0.13925166404179 35.453 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9760500 0.0000000 0.0000000 0.0000000 3.2325794 0.0000000 0.0000000 0.0000000 2.9203100 -------------------------- Born effective charges -------------------------- 1 Rb 1.1152682 0.0000000 0.0814630 0.0000000 1.2131535 0.0000000 0.0442554 0.0000000 1.4123213 2 Rb 1.1152682 0.0000000 -0.0814630 0.0000000 1.2131535 0.0000000 -0.0442554 0.0000000 1.4123213 3 Rb 1.1152682 0.0000000 -0.0814630 0.0000000 1.2131535 0.0000000 -0.0442554 0.0000000 1.4123213 4 Rb 1.4267194 0.0000000 -0.1633487 0.0000000 1.0747884 0.0000000 -0.1581660 0.0000000 1.1911259 5 Rb 1.4267194 0.0000000 0.1633487 0.0000000 1.0747884 0.0000000 0.1581660 0.0000000 1.1911259 6 Rb 1.1152682 0.0000000 0.0814630 0.0000000 1.2131535 0.0000000 0.0442554 0.0000000 1.4123213 7 Rb 1.4267194 0.0000000 -0.1633487 0.0000000 1.0747884 0.0000000 -0.1581660 0.0000000 1.1911259 8 Rb 1.4267194 0.0000000 0.1633487 0.0000000 1.0747884 0.0000000 0.1581660 0.0000000 1.1911259 9 Cu 0.7974202 0.0000000 0.0276055 0.0000000 1.2083148 0.0000000 0.0542672 0.0000000 0.6068376 10 Cu 0.7974202 0.0000000 0.0276055 0.0000000 1.2083148 0.0000000 0.0542672 0.0000000 0.6068376 11 Cu 0.7974202 0.0000000 -0.0276055 0.0000000 1.2083148 0.0000000 -0.0542672 0.0000000 0.6068376 12 Cu 0.7974202 0.0000000 -0.0276055 0.0000000 1.2083148 0.0000000 -0.0542672 0.0000000 0.6068376 13 Cl -1.2955665 0.0000000 0.0475996 0.0000000 -0.9661362 0.0000000 -0.0090334 0.0000000 -1.0517905 14 Cl -1.1709812 0.0000000 -0.1018304 0.0000000 -0.9598607 0.0000000 -0.1027138 0.0000000 -1.1876507 15 Cl -1.1709812 0.0000000 -0.1018304 0.0000000 -0.9598607 0.0000000 -0.1027138 0.0000000 -1.1876507 16 Cl -0.8728600 0.0000000 -0.0436242 0.0000000 -1.5702599 0.0000000 -0.0234095 0.0000000 -0.9708435 17 Cl -1.2955665 0.0000000 -0.0475996 0.0000000 -0.9661362 0.0000000 0.0090334 0.0000000 -1.0517905 18 Cl -1.1709812 0.0000000 0.1018304 0.0000000 -0.9598607 0.0000000 0.1027138 0.0000000 -1.1876507 19 Cl -1.2955665 0.0000000 0.0475996 0.0000000 -0.9661362 0.0000000 -0.0090334 0.0000000 -1.0517905 20 Cl -0.8728600 0.0000000 0.0436242 0.0000000 -1.5702599 0.0000000 0.0234095 0.0000000 -0.9708435 21 Cl -0.8728600 0.0000000 0.0436242 0.0000000 -1.5702599 0.0000000 0.0234095 0.0000000 -0.9708435 22 Cl -0.8728600 0.0000000 -0.0436242 0.0000000 -1.5702599 0.0000000 -0.0234095 0.0000000 -0.9708435 23 Cl -1.1709812 0.0000000 0.1018304 0.0000000 -0.9598607 0.0000000 0.1027138 0.0000000 -1.1876507 24 Cl -1.2955665 0.0000000 -0.0475996 0.0000000 -0.9661362 0.0000000 0.0090334 0.0000000 -1.0517905 ---------------------------------------------------------------------------- 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[ 13, 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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[ 53, 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[ 61, 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 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:58:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:58:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.482704399999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.142795340000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.868878970000001 Atomic positions (fractional): 1 Rb 0.82783405815522 0.75000000000000 0.02825729350217 85.468 2 Rb 0.67216594184478 0.25000000000000 0.52825729350217 85.468 3 Rb 0.32783405815522 0.75000000000000 0.47174270649783 85.468 4 Rb 0.01262365449708 0.25000000000000 0.32665846161103 85.468 5 Rb 0.48737634550292 0.75000000000000 0.82665846161103 85.468 6 Rb 0.17216594184478 0.25000000000000 0.97174270649783 85.468 7 Rb 0.98737634550292 0.75000000000000 0.67334153838897 85.468 8 Rb 0.51262365449708 0.25000000000000 0.17334153838897 85.468 9 Cu 0.74290542209086 0.75000000000000 0.31057774316885 63.546 10 Cu 0.25709457790914 0.25000000000000 0.68942225683115 63.546 11 Cu 0.24290542209086 0.75000000000000 0.18942225683115 63.546 12 Cu 0.75709457790914 0.25000000000000 0.81057774316885 63.546 13 Cl 0.43373848940767 0.25000000000000 0.63925166404179 35.453 14 Cl 0.85868362954636 0.75000000000000 0.44908214774311 35.453 15 Cl 0.14131637045364 0.25000000000000 0.55091785225689 35.453 16 Cl 0.27142829889037 0.25000000000000 0.27499476307652 35.453 17 Cl 0.93373848940767 0.25000000000000 0.86074833595821 35.453 18 Cl 0.35868362954636 0.75000000000000 0.05091785225689 35.453 19 Cl 0.56626151059233 0.75000000000000 0.36074833595821 35.453 20 Cl 0.77142829889037 0.25000000000000 0.22500523692348 35.453 21 Cl 0.22857170110964 0.75000000000000 0.77499476307652 35.453 22 Cl 0.72857170110963 0.75000000000000 0.72500523692348 35.453 23 Cl 0.64131637045364 0.25000000000000 0.94908214774311 35.453 24 Cl 0.06626151059233 0.75000000000000 0.13925166404179 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.482704399999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.571181360000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.868878970000001 Atomic positions (fractional): 1 Rb 0.82783405815522 0.18750000000000 0.02825729350217 85.468 > 1 2 Rb 0.82783405815522 0.43750000000000 0.02825729350217 85.468 > 1 3 Rb 0.82783405815522 0.68750000000000 0.02825729350217 85.468 > 1 4 Rb 0.82783405815522 0.93750000000000 0.02825729350217 85.468 > 1 5 Rb 0.67216594184478 0.06250000000000 0.52825729350217 85.468 > 5 6 Rb 0.67216594184478 0.31250000000000 0.52825729350217 85.468 > 5 7 Rb 0.67216594184478 0.56250000000000 0.52825729350217 85.468 > 5 8 Rb 0.67216594184478 0.81250000000000 0.52825729350217 85.468 > 5 9 Rb 0.32783405815522 0.18750000000000 0.47174270649783 85.468 > 9 10 Rb 0.32783405815522 0.43750000000000 0.47174270649783 85.468 > 9 11 Rb 0.32783405815522 0.68750000000000 0.47174270649783 85.468 > 9 12 Rb 0.32783405815522 0.93750000000000 0.47174270649783 85.468 > 9 13 Rb 0.01262365449708 0.06250000000000 0.32665846161103 85.468 > 13 14 Rb 0.01262365449708 0.31250000000000 0.32665846161103 85.468 > 13 15 Rb 0.01262365449708 0.56250000000000 0.32665846161103 85.468 > 13 16 Rb 0.01262365449708 0.81250000000000 0.32665846161103 85.468 > 13 17 Rb 0.48737634550292 0.18750000000000 0.82665846161103 85.468 > 17 18 Rb 0.48737634550292 0.43750000000000 0.82665846161103 85.468 > 17 19 Rb 0.48737634550292 0.68750000000000 0.82665846161103 85.468 > 17 20 Rb 0.48737634550292 0.93750000000000 0.82665846161103 85.468 > 17 21 Rb 0.17216594184478 0.06250000000000 0.97174270649783 85.468 > 21 22 Rb 0.17216594184478 0.31250000000000 0.97174270649783 85.468 > 21 23 Rb 0.17216594184478 0.56250000000000 0.97174270649783 85.468 > 21 24 Rb 0.17216594184478 0.81250000000000 0.97174270649783 85.468 > 21 25 Rb 0.98737634550292 0.18750000000000 0.67334153838897 85.468 > 25 26 Rb 0.98737634550292 0.43750000000000 0.67334153838897 85.468 > 25 27 Rb 0.98737634550292 0.68750000000000 0.67334153838897 85.468 > 25 28 Rb 0.98737634550292 0.93750000000000 0.67334153838897 85.468 > 25 29 Rb 0.51262365449708 0.06250000000000 0.17334153838897 85.468 > 29 30 Rb 0.51262365449708 0.31250000000000 0.17334153838897 85.468 > 29 31 Rb 0.51262365449708 0.56250000000000 0.17334153838897 85.468 > 29 32 Rb 0.51262365449708 0.81250000000000 0.17334153838897 85.468 > 29 33 Cu 0.74290542209086 0.18750000000000 0.31057774316885 63.546 > 33 34 Cu 0.74290542209086 0.43750000000000 0.31057774316885 63.546 > 33 35 Cu 0.74290542209086 0.68750000000000 0.31057774316885 63.546 > 33 36 Cu 0.74290542209086 0.93750000000000 0.31057774316885 63.546 > 33 37 Cu 0.25709457790914 0.06250000000000 0.68942225683115 63.546 > 37 38 Cu 0.25709457790914 0.31250000000000 0.68942225683115 63.546 > 37 39 Cu 0.25709457790914 0.56250000000000 0.68942225683115 63.546 > 37 40 Cu 0.25709457790914 0.81250000000000 0.68942225683115 63.546 > 37 41 Cu 0.24290542209086 0.18750000000000 0.18942225683115 63.546 > 41 42 Cu 0.24290542209086 0.43750000000000 0.18942225683115 63.546 > 41 43 Cu 0.24290542209086 0.68750000000000 0.18942225683115 63.546 > 41 44 Cu 0.24290542209086 0.93750000000000 0.18942225683115 63.546 > 41 45 Cu 0.75709457790914 0.06250000000000 0.81057774316885 63.546 > 45 46 Cu 0.75709457790914 0.31250000000000 0.81057774316885 63.546 > 45 47 Cu 0.75709457790914 0.56250000000000 0.81057774316885 63.546 > 45 48 Cu 0.75709457790914 0.81250000000000 0.81057774316885 63.546 > 45 49 Cl 0.43373848940767 0.06250000000000 0.63925166404179 35.453 > 49 50 Cl 0.43373848940767 0.31250000000000 0.63925166404179 35.453 > 49 51 Cl 0.43373848940767 0.56250000000000 0.63925166404179 35.453 > 49 52 Cl 0.43373848940767 0.81250000000000 0.63925166404179 35.453 > 49 53 Cl 0.85868362954636 0.18750000000000 0.44908214774311 35.453 > 53 54 Cl 0.85868362954636 0.43750000000000 0.44908214774311 35.453 > 53 55 Cl 0.85868362954636 0.68750000000000 0.44908214774311 35.453 > 53 56 Cl 0.85868362954636 0.93750000000000 0.44908214774311 35.453 > 53 57 Cl 0.14131637045364 0.06250000000000 0.55091785225689 35.453 > 57 58 Cl 0.14131637045364 0.31250000000000 0.55091785225689 35.453 > 57 59 Cl 0.14131637045364 0.56250000000000 0.55091785225689 35.453 > 57 60 Cl 0.14131637045364 0.81250000000000 0.55091785225689 35.453 > 57 61 Cl 0.27142829889037 0.06250000000000 0.27499476307652 35.453 > 61 62 Cl 0.27142829889037 0.31250000000000 0.27499476307652 35.453 > 61 63 Cl 0.27142829889037 0.56250000000000 0.27499476307652 35.453 > 61 64 Cl 0.27142829889037 0.81250000000000 0.27499476307652 35.453 > 61 65 Cl 0.93373848940767 0.06250000000000 0.86074833595821 35.453 > 65 66 Cl 0.93373848940767 0.31250000000000 0.86074833595821 35.453 > 65 67 Cl 0.93373848940767 0.56250000000000 0.86074833595821 35.453 > 65 68 Cl 0.93373848940767 0.81250000000000 0.86074833595821 35.453 > 65 69 Cl 0.35868362954636 0.18750000000000 0.05091785225689 35.453 > 69 70 Cl 0.35868362954636 0.43750000000000 0.05091785225689 35.453 > 69 71 Cl 0.35868362954636 0.68750000000000 0.05091785225689 35.453 > 69 72 Cl 0.35868362954636 0.93750000000000 0.05091785225689 35.453 > 69 73 Cl 0.56626151059233 0.18750000000000 0.36074833595821 35.453 > 73 74 Cl 0.56626151059233 0.43750000000000 0.36074833595821 35.453 > 73 75 Cl 0.56626151059233 0.68750000000000 0.36074833595821 35.453 > 73 76 Cl 0.56626151059233 0.93750000000000 0.36074833595821 35.453 > 73 77 Cl 0.77142829889037 0.06250000000000 0.22500523692348 35.453 > 77 78 Cl 0.77142829889037 0.31250000000000 0.22500523692348 35.453 > 77 79 Cl 0.77142829889037 0.56250000000000 0.22500523692348 35.453 > 77 80 Cl 0.77142829889037 0.81250000000000 0.22500523692348 35.453 > 77 81 Cl 0.22857170110964 0.18750000000000 0.77499476307652 35.453 > 81 82 Cl 0.22857170110964 0.43750000000000 0.77499476307652 35.453 > 81 83 Cl 0.22857170110964 0.68750000000000 0.77499476307652 35.453 > 81 84 Cl 0.22857170110964 0.93750000000000 0.77499476307652 35.453 > 81 85 Cl 0.72857170110963 0.18750000000000 0.72500523692348 35.453 > 85 86 Cl 0.72857170110963 0.43750000000000 0.72500523692348 35.453 > 85 87 Cl 0.72857170110963 0.68750000000000 0.72500523692348 35.453 > 85 88 Cl 0.72857170110963 0.93750000000000 0.72500523692348 35.453 > 85 89 Cl 0.64131637045364 0.06250000000000 0.94908214774311 35.453 > 89 90 Cl 0.64131637045364 0.31250000000000 0.94908214774311 35.453 > 89 91 Cl 0.64131637045364 0.56250000000000 0.94908214774311 35.453 > 89 92 Cl 0.64131637045364 0.81250000000000 0.94908214774311 35.453 > 89 93 Cl 0.06626151059233 0.18750000000000 0.13925166404179 35.453 > 93 94 Cl 0.06626151059233 0.43750000000000 0.13925166404179 35.453 > 93 95 Cl 0.06626151059233 0.68750000000000 0.13925166404179 35.453 > 93 96 Cl 0.06626151059233 0.93750000000000 0.13925166404179 35.453 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9760500 0.0000000 0.0000000 0.0000000 3.2325794 0.0000000 0.0000000 0.0000000 2.9203100 -------------------------- Born effective charges -------------------------- 1 Rb 1.1152682 0.0000000 0.0814630 0.0000000 1.2131535 0.0000000 0.0442554 0.0000000 1.4123213 2 Rb 1.1152682 0.0000000 -0.0814630 0.0000000 1.2131535 0.0000000 -0.0442554 0.0000000 1.4123213 3 Rb 1.1152682 0.0000000 -0.0814630 0.0000000 1.2131535 0.0000000 -0.0442554 0.0000000 1.4123213 4 Rb 1.4267194 0.0000000 -0.1633487 0.0000000 1.0747884 0.0000000 -0.1581660 0.0000000 1.1911259 5 Rb 1.4267194 0.0000000 0.1633487 0.0000000 1.0747884 0.0000000 0.1581660 0.0000000 1.1911259 6 Rb 1.1152682 0.0000000 0.0814630 0.0000000 1.2131535 0.0000000 0.0442554 0.0000000 1.4123213 7 Rb 1.4267194 0.0000000 -0.1633487 0.0000000 1.0747884 0.0000000 -0.1581660 0.0000000 1.1911259 8 Rb 1.4267194 0.0000000 0.1633487 0.0000000 1.0747884 0.0000000 0.1581660 0.0000000 1.1911259 9 Cu 0.7974202 0.0000000 0.0276055 0.0000000 1.2083148 0.0000000 0.0542672 0.0000000 0.6068376 10 Cu 0.7974202 0.0000000 0.0276055 0.0000000 1.2083148 0.0000000 0.0542672 0.0000000 0.6068376 11 Cu 0.7974202 0.0000000 -0.0276055 0.0000000 1.2083148 0.0000000 -0.0542672 0.0000000 0.6068376 12 Cu 0.7974202 0.0000000 -0.0276055 0.0000000 1.2083148 0.0000000 -0.0542672 0.0000000 0.6068376 13 Cl -1.2955665 0.0000000 0.0475996 0.0000000 -0.9661362 0.0000000 -0.0090334 0.0000000 -1.0517905 14 Cl -1.1709812 0.0000000 -0.1018304 0.0000000 -0.9598607 0.0000000 -0.1027138 0.0000000 -1.1876507 15 Cl -1.1709812 0.0000000 -0.1018304 0.0000000 -0.9598607 0.0000000 -0.1027138 0.0000000 -1.1876507 16 Cl -0.8728600 0.0000000 -0.0436242 0.0000000 -1.5702599 0.0000000 -0.0234095 0.0000000 -0.9708435 17 Cl -1.2955665 0.0000000 -0.0475996 0.0000000 -0.9661362 0.0000000 0.0090334 0.0000000 -1.0517905 18 Cl -1.1709812 0.0000000 0.1018304 0.0000000 -0.9598607 0.0000000 0.1027138 0.0000000 -1.1876507 19 Cl -1.2955665 0.0000000 0.0475996 0.0000000 -0.9661362 0.0000000 -0.0090334 0.0000000 -1.0517905 20 Cl -0.8728600 0.0000000 0.0436242 0.0000000 -1.5702599 0.0000000 0.0234095 0.0000000 -0.9708435 21 Cl -0.8728600 0.0000000 0.0436242 0.0000000 -1.5702599 0.0000000 0.0234095 0.0000000 -0.9708435 22 Cl -0.8728600 0.0000000 -0.0436242 0.0000000 -1.5702599 0.0000000 -0.0234095 0.0000000 -0.9708435 23 Cl -1.1709812 0.0000000 0.1018304 0.0000000 -0.9598607 0.0000000 0.1027138 0.0000000 -1.1876507 24 Cl -1.2955665 0.0000000 -0.0475996 0.0000000 -0.9661362 0.0000000 0.0090334 0.0000000 -1.0517905 ---------------------------------------------------------------------------- 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 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 12 4 ] 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: 0.48, Number of G-points: 293, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.936 ( 0.000 0.000 0.000) 0.000 0.962 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.359 ( 0.000 0.000 0.000) 0.000 1.401 ( 0.000 0.000 0.000) 0.000 1.405 ( 0.000 0.000 0.000) 0.000 1.412 ( 0.000 0.000 0.000) 0.000 1.416 ( 0.000 0.000 0.000) 0.000 1.424 ( 0.000 0.000 0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.697 ( 0.000 0.000 0.000) 0.000 1.792 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.896 ( 0.000 0.000 0.000) 0.000 1.931 ( 0.000 0.000 0.000) 0.000 2.023 ( 0.000 0.000 0.000) 0.000 2.048 ( 0.000 0.000 0.000) 0.000 2.121 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.136 ( 0.000 0.000 0.000) 0.000 2.264 ( 0.000 0.000 0.000) 0.000 2.284 ( 0.000 0.000 0.000) 0.000 2.330 ( 0.000 0.000 0.000) 0.000 2.488 ( 0.000 0.000 0.000) 0.000 2.509 ( 0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 2.641 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 2.922 ( 0.000 0.000 0.000) 0.000 3.132 ( 0.000 0.000 0.000) 0.000 3.228 ( 0.000 0.000 0.000) 0.000 3.264 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.381 ( 0.000 0.000 0.000) 0.000 3.443 ( 0.000 0.000 0.000) 0.000 3.492 ( 0.000 0.000 0.000) 0.000 3.525 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.656 ( 0.000 0.000 0.000) 0.000 3.723 ( 0.000 0.000 0.000) 0.000 3.785 ( 0.000 0.000 0.000) 0.000 3.933 ( 0.000 0.000 0.000) 0.000 3.934 ( 0.000 0.000 0.000) 0.000 4.229 ( 0.000 0.000 0.000) 0.000 4.276 ( 0.000 0.000 0.000) 0.000 4.422 ( 0.000 0.000 0.000) 0.000 4.494 ( 0.000 0.000 0.000) 0.000 4.495 ( 0.000 0.000 0.000) 0.000 4.652 ( 0.000 0.000 0.000) 0.000 4.725 ( 0.000 0.000 0.000) 0.000 4.857 ( 0.000 0.000 0.000) 0.000 4.857 ( 0.000 0.000 0.000) 0.000 4.910 ( 0.000 0.000 0.000) 0.000 5.152 ( 0.000 0.000 0.000) 0.000 5.162 ( 0.000 0.000 0.000) 0.000 5.174 ( 0.000 0.000 0.000) 0.000 5.189 ( 0.000 0.000 0.000) 0.000 6.542 ( 0.000 0.000 0.000) 0.000 6.577 ( 0.000 0.000 0.000) 0.000 6.690 ( 0.000 0.000 0.000) 0.000 6.714 ( 0.000 0.000 0.000) 0.000 6.963 ( 0.000 0.000 0.000) 0.000 6.976 ( 0.000 0.000 0.000) 0.000 7.018 ( 0.000 0.000 0.000) 0.000 7.053 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( 15.553 0.000 0.000) 15.553 0.379 ( 18.498 0.000 0.000) 18.498 0.660 ( 31.442 0.000 0.000) 31.442 0.855 ( -9.614 0.000 0.000) 9.614 0.981 ( 4.358 0.000 0.000) 4.358 1.020 ( -11.614 0.000 0.000) 11.614 1.231 ( -5.926 0.000 0.000) 5.926 1.297 ( -4.145 0.000 0.000) 4.145 1.392 ( -0.990 0.000 0.000) 0.990 1.411 ( 0.747 0.000 0.000) 0.747 1.417 ( 0.082 0.000 0.000) 0.082 1.432 ( 1.233 0.000 0.000) 1.233 1.471 ( -0.441 0.000 0.000) 0.441 1.472 ( 2.775 0.000 0.000) 2.775 1.677 ( -3.637 0.000 0.000) 3.637 1.682 ( 2.039 0.000 0.000) 2.039 1.749 ( -8.926 0.000 0.000) 8.926 1.844 ( 4.505 0.000 0.000) 4.505 1.895 ( -12.510 0.000 0.000) 12.510 1.929 ( 3.781 0.000 0.000) 3.781 1.970 ( 3.598 0.000 0.000) 3.598 1.987 ( 2.154 0.000 0.000) 2.154 2.019 ( -2.777 0.000 0.000) 2.777 2.101 ( -3.026 0.000 0.000) 3.026 2.141 ( 3.534 0.000 0.000) 3.534 2.169 ( 4.375 0.000 0.000) 4.375 2.260 ( 2.205 0.000 0.000) 2.205 2.301 ( -0.159 0.000 0.000) 0.159 2.381 ( -4.267 0.000 0.000) 4.267 2.445 ( -3.652 0.000 0.000) 3.652 2.567 ( 3.260 0.000 0.000) 3.260 2.649 ( -0.325 0.000 0.000) 0.325 2.656 ( 2.731 0.000 0.000) 2.731 2.830 ( -3.670 0.000 0.000) 3.670 2.874 ( 1.451 0.000 0.000) 1.451 2.912 ( -0.300 0.000 0.000) 0.300 3.141 ( 0.894 0.000 0.000) 0.894 3.204 ( -1.855 0.000 0.000) 1.855 3.268 ( 0.301 0.000 0.000) 0.301 3.280 ( -0.203 0.000 0.000) 0.203 3.410 ( 2.431 0.000 0.000) 2.431 3.451 ( 0.779 0.000 0.000) 0.779 3.483 ( -0.783 0.000 0.000) 0.783 3.510 ( -1.459 0.000 0.000) 1.459 3.557 ( 1.843 0.000 0.000) 1.843 3.645 ( -1.279 0.000 0.000) 1.279 3.740 ( 1.594 0.000 0.000) 1.594 3.780 ( -0.188 0.000 0.000) 0.188 3.907 ( -2.063 0.000 0.000) 2.063 3.911 ( -1.882 0.000 0.000) 1.882 4.309 ( 3.014 0.000 0.000) 3.014 4.435 ( -2.406 0.000 0.000) 2.406 4.457 ( 4.963 0.000 0.000) 4.963 4.587 ( 4.428 0.000 0.000) 4.428 4.675 ( 1.267 0.000 0.000) 1.267 4.685 ( -0.804 0.000 0.000) 0.804 4.770 ( -4.967 0.000 0.000) 4.967 4.843 ( -1.455 0.000 0.000) 1.455 4.945 ( 1.827 0.000 0.000) 1.827 5.063 ( -3.285 0.000 0.000) 3.285 5.153 ( 0.135 0.000 0.000) 0.135 5.160 ( -0.139 0.000 0.000) 0.139 5.176 ( 0.224 0.000 0.000) 0.224 5.187 ( -0.210 0.000 0.000) 0.210 6.572 ( 2.574 0.000 0.000) 2.574 6.671 ( -1.719 0.000 0.000) 1.719 6.742 ( 2.770 0.000 0.000) 2.770 6.904 ( -3.901 0.000 0.000) 3.901 6.986 ( 0.581 0.000 0.000) 0.581 7.012 ( -0.563 0.000 0.000) 0.563 7.020 ( 1.632 0.000 0.000) 1.632 7.053 ( -0.133 0.000 0.000) 0.133 ======================= Grid point 2 (3/63) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( -13.792 0.000 0.000) 13.792 0.615 ( 13.792 0.000 0.000) 13.792 0.730 ( -16.194 0.000 0.000) 16.194 0.730 ( 16.194 0.000 0.000) 16.194 1.097 ( -6.759 0.000 0.000) 6.759 1.097 ( 6.759 0.000 0.000) 6.759 1.185 ( -13.916 0.000 0.000) 13.916 1.185 ( 13.916 0.000 0.000) 13.916 1.414 ( -10.918 0.000 0.000) 10.918 1.414 ( 10.918 0.000 0.000) 10.918 1.418 ( -0.050 0.000 0.000) 0.050 1.418 ( 0.050 0.000 0.000) 0.050 1.457 ( -1.022 0.000 0.000) 1.022 1.457 ( 1.022 0.000 0.000) 1.022 1.585 ( -7.832 0.000 0.000) 7.832 1.585 ( 7.832 0.000 0.000) 7.832 1.752 ( -3.689 0.000 0.000) 3.689 1.752 ( 3.689 0.000 0.000) 3.689 1.942 ( -4.713 0.000 0.000) 4.713 1.942 ( 4.713 0.000 0.000) 4.713 2.001 ( -0.559 0.000 0.000) 0.559 2.001 ( 0.559 0.000 0.000) 0.559 2.020 ( -4.721 0.000 0.000) 4.721 2.020 ( 4.721 0.000 0.000) 4.721 2.247 ( -4.856 0.000 0.000) 4.856 2.247 ( 4.856 0.000 0.000) 4.856 2.272 ( -5.887 0.000 0.000) 5.887 2.272 ( 5.887 0.000 0.000) 5.887 2.354 ( -5.252 0.000 0.000) 5.252 2.354 ( 5.252 0.000 0.000) 5.252 2.621 ( -2.109 0.000 0.000) 2.109 2.621 ( 2.109 0.000 0.000) 2.109 2.735 ( -4.908 0.000 0.000) 4.908 2.735 ( 4.908 0.000 0.000) 4.908 2.902 ( -1.061 0.000 0.000) 1.061 2.902 ( 1.061 0.000 0.000) 1.061 3.167 ( -1.664 0.000 0.000) 1.664 3.167 ( 1.664 0.000 0.000) 1.664 3.275 ( -0.337 0.000 0.000) 0.337 3.275 ( 0.337 0.000 0.000) 0.337 3.459 ( -1.933 0.000 0.000) 1.933 3.459 ( 1.933 0.000 0.000) 1.933 3.474 ( -1.657 0.000 0.000) 1.657 3.474 ( 1.657 0.000 0.000) 1.657 3.604 ( -2.541 0.000 0.000) 2.541 3.604 ( 2.541 0.000 0.000) 2.541 3.773 ( -1.106 0.000 0.000) 1.106 3.773 ( 1.106 0.000 0.000) 1.106 3.882 ( -0.266 0.000 0.000) 0.266 3.882 ( 0.266 0.000 0.000) 0.266 4.379 ( -3.398 0.000 0.000) 3.398 4.379 ( 3.398 0.000 0.000) 3.398 4.583 ( -7.094 0.000 0.000) 7.094 4.583 ( 7.094 0.000 0.000) 7.094 4.655 ( -2.288 0.000 0.000) 2.288 4.655 ( 2.288 0.000 0.000) 2.288 4.793 ( -3.620 0.000 0.000) 3.620 4.793 ( 3.620 0.000 0.000) 3.620 4.991 ( -3.177 0.000 0.000) 3.177 4.991 ( 3.177 0.000 0.000) 3.177 5.157 ( -0.195 0.000 0.000) 0.195 5.157 ( 0.195 0.000 0.000) 0.195 5.182 ( -0.306 0.000 0.000) 0.306 5.182 ( 0.306 0.000 0.000) 0.306 6.627 ( -2.604 0.000 0.000) 2.604 6.627 ( 2.604 0.000 0.000) 2.604 6.818 ( -4.400 0.000 0.000) 4.400 6.818 ( 4.400 0.000 0.000) 4.400 6.999 ( -0.693 0.000 0.000) 0.693 6.999 ( 0.693 0.000 0.000) 0.693 7.044 ( -0.803 0.000 0.000) 0.803 7.044 ( 0.803 0.000 0.000) 0.803 ======================= Grid point 5 (4/63) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( 0.000 15.883 0.000) 15.883 0.350 ( 0.000 18.291 0.000) 18.291 0.635 ( 0.000 30.325 0.000) 30.325 0.960 ( 0.000 1.975 0.000) 1.975 1.150 ( 0.000 15.855 0.000) 15.855 1.201 ( 0.000 4.344 0.000) 4.344 1.282 ( 0.000 -2.544 0.000) 2.544 1.293 ( 0.000 -0.824 0.000) 0.824 1.402 ( 0.000 0.679 0.000) 0.679 1.448 ( 0.000 2.430 0.000) 2.430 1.452 ( 0.000 7.459 0.000) 7.459 1.524 ( 0.000 7.255 0.000) 7.255 1.560 ( 0.000 9.200 0.000) 9.200 1.595 ( 0.000 8.337 0.000) 8.337 1.699 ( 0.000 -2.654 0.000) 2.654 1.728 ( 0.000 3.102 0.000) 3.102 1.781 ( 0.000 5.169 0.000) 5.169 1.857 ( 0.000 -2.133 0.000) 2.133 1.866 ( 0.000 0.288 0.000) 0.288 1.916 ( 0.000 0.465 0.000) 0.465 2.015 ( 0.000 5.802 0.000) 5.802 2.071 ( 0.000 -2.562 0.000) 2.562 2.097 ( 0.000 5.430 0.000) 5.430 2.103 ( 0.000 3.335 0.000) 3.335 2.186 ( 0.000 2.827 0.000) 2.827 2.189 ( 0.000 5.194 0.000) 5.194 2.290 ( 0.000 0.669 0.000) 0.669 2.297 ( 0.000 4.274 0.000) 4.274 2.329 ( 0.000 -0.118 0.000) 0.118 2.483 ( 0.000 0.114 0.000) 0.114 2.489 ( 0.000 -1.898 0.000) 1.898 2.573 ( 0.000 0.404 0.000) 0.404 2.607 ( 0.000 -3.059 0.000) 3.059 2.783 ( 0.000 -6.167 0.000) 6.167 2.814 ( 0.000 -4.034 0.000) 4.034 2.883 ( 0.000 -3.485 0.000) 3.485 3.225 ( 0.000 8.260 0.000) 8.260 3.305 ( 0.000 6.276 0.000) 6.276 3.322 ( 0.000 5.165 0.000) 5.165 3.385 ( 0.000 8.377 0.000) 8.377 3.428 ( 0.000 -3.783 0.000) 3.783 3.457 ( 0.000 6.778 0.000) 6.778 3.460 ( 0.000 -2.226 0.000) 2.226 3.634 ( 0.000 -2.063 0.000) 2.063 3.663 ( 0.000 6.808 0.000) 6.808 3.775 ( 0.000 -0.913 0.000) 0.913 3.782 ( 0.000 4.884 0.000) 4.884 3.879 ( 0.000 -4.256 0.000) 4.256 3.895 ( 0.000 -3.456 0.000) 3.456 4.225 ( 0.000 -0.412 0.000) 0.412 4.271 ( 0.000 -0.451 0.000) 0.451 4.317 ( 0.000 -8.548 0.000) 8.548 4.452 ( 0.000 -5.479 0.000) 5.479 4.472 ( 0.000 -2.058 0.000) 2.058 4.491 ( 0.000 2.513 0.000) 2.513 4.602 ( 0.000 -3.169 0.000) 3.169 4.693 ( 0.000 -2.105 0.000) 2.105 4.782 ( 0.000 -7.780 0.000) 7.780 4.812 ( 0.000 -3.029 0.000) 3.029 4.862 ( 0.000 0.628 0.000) 0.628 5.260 ( 0.000 8.809 0.000) 8.809 5.323 ( 0.000 10.665 0.000) 10.665 5.328 ( 0.000 10.333 0.000) 10.333 5.759 ( 0.000 1.272 0.000) 1.272 6.532 ( 0.000 -0.965 0.000) 0.965 6.564 ( 0.000 -1.252 0.000) 1.252 6.675 ( 0.000 -1.454 0.000) 1.454 6.697 ( 0.000 -1.712 0.000) 1.712 6.960 ( 0.000 -0.200 0.000) 0.200 6.968 ( 0.000 -0.583 0.000) 0.583 7.012 ( 0.000 -0.463 0.000) 0.463 7.041 ( 0.000 -1.001 0.000) 1.001 ======================= Grid point 6 (5/63) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 12.468 11.606 0.000) 17.033 0.567 ( 13.270 12.902 0.000) 18.508 0.834 ( 18.896 17.971 0.000) 26.077 0.940 ( -2.179 1.315 0.000) 2.545 1.030 ( -9.843 13.126 0.000) 16.406 1.150 ( -3.363 7.855 0.000) 8.545 1.216 ( -4.429 -0.663 0.000) 4.479 1.272 ( -2.165 0.366 0.000) 2.196 1.405 ( -1.917 2.101 0.000) 2.844 1.449 ( 2.519 3.101 0.000) 3.995 1.452 ( 0.570 4.096 0.000) 4.135 1.545 ( -0.787 9.352 0.000) 9.385 1.557 ( 0.016 8.238 0.000) 8.238 1.584 ( -0.379 8.152 0.000) 8.161 1.722 ( 3.586 3.892 0.000) 5.292 1.757 ( 0.703 0.369 0.000) 0.794 1.774 ( -4.769 5.702 0.000) 7.434 1.788 ( -2.083 -0.657 0.000) 2.185 1.911 ( -4.710 1.109 0.000) 4.839 1.916 ( 1.295 -2.612 0.000) 2.916 1.957 ( -4.171 3.143 0.000) 5.223 2.052 ( -1.727 -1.122 0.000) 2.059 2.066 ( 1.294 5.278 0.000) 5.434 2.127 ( 1.840 4.012 0.000) 4.414 2.149 ( -1.245 0.249 0.000) 1.270 2.188 ( 1.550 1.560 0.000) 2.199 2.298 ( 0.743 0.948 0.000) 1.205 2.314 ( 1.894 4.990 0.000) 5.338 2.326 ( -1.648 -1.739 0.000) 2.396 2.465 ( -2.051 2.228 0.000) 3.029 2.537 ( 3.303 -1.995 0.000) 3.859 2.617 ( 4.154 -1.091 0.000) 4.295 2.626 ( 0.206 -2.020 0.000) 2.030 2.793 ( -2.690 -3.088 0.000) 4.095 2.801 ( 1.787 -6.023 0.000) 6.282 2.864 ( -1.095 -4.186 0.000) 4.327 3.230 ( 0.495 7.809 0.000) 7.825 3.282 ( -1.815 6.526 0.000) 6.774 3.333 ( 0.931 4.502 0.000) 4.598 3.376 ( -0.935 6.744 0.000) 6.808 3.442 ( 1.563 -3.256 0.000) 3.611 3.472 ( 0.920 5.122 0.000) 5.204 3.482 ( 2.095 1.196 0.000) 2.412 3.628 ( -1.061 -0.236 0.000) 1.087 3.658 ( -0.412 6.421 0.000) 6.434 3.760 ( -9.278 6.681 0.000) 11.433 3.771 ( -1.979 -0.271 0.000) 1.997 3.785 ( 0.124 3.278 0.000) 3.281 3.879 ( -1.040 -2.133 0.000) 2.373 3.943 ( -6.693 7.665 0.000) 10.176 4.297 ( 2.600 -1.603 0.000) 3.054 4.369 ( 4.940 -6.655 0.000) 8.289 4.413 ( -1.970 -2.525 0.000) 3.202 4.545 ( 3.328 -6.389 0.000) 7.204 4.609 ( 0.003 -2.826 0.000) 2.826 4.654 ( 1.079 -2.813 0.000) 3.013 4.702 ( -2.891 -5.086 0.000) 5.850 4.749 ( 4.619 -10.522 0.000) 11.491 4.848 ( -0.863 -0.011 0.000) 0.863 4.855 ( 1.247 -4.625 0.000) 4.790 5.269 ( 0.888 9.134 0.000) 9.177 5.316 ( -0.735 10.481 0.000) 10.506 5.331 ( 0.466 10.563 0.000) 10.573 5.501 ( -11.826 13.102 0.000) 17.650 6.560 ( 2.404 -1.176 0.000) 2.676 6.651 ( -1.355 -2.004 0.000) 2.419 6.719 ( 2.187 -2.225 0.000) 3.120 6.772 ( 5.551 -9.226 0.000) 10.767 6.960 ( 1.195 -1.084 0.000) 1.613 6.986 ( 1.242 -0.480 0.000) 1.331 7.006 ( -0.591 -0.486 0.000) 0.764 7.037 ( -0.499 -1.244 0.000) 1.340 ======================= Grid point 7 (6/63) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( -7.936 6.513 0.000) 10.267 0.753 ( 7.936 6.513 0.000) 10.267 0.819 ( -7.426 11.531 0.000) 13.715 0.819 ( 7.426 11.531 0.000) 13.715 1.130 ( -3.850 3.401 0.000) 5.136 1.130 ( 3.850 3.401 0.000) 5.136 1.225 ( -5.987 4.656 0.000) 7.584 1.225 ( 5.987 4.656 0.000) 7.584 1.420 ( -7.924 4.540 0.000) 9.133 1.420 ( 7.924 4.540 0.000) 9.133 1.531 ( -8.216 4.540 0.000) 9.387 1.531 ( 8.216 4.540 0.000) 9.387 1.544 ( -0.512 8.928 0.000) 8.942 1.544 ( 0.512 8.928 0.000) 8.942 1.631 ( -5.560 5.421 0.000) 7.765 1.631 ( 5.560 5.421 0.000) 7.765 1.806 ( -3.331 5.014 0.000) 6.020 1.806 ( 3.331 5.014 0.000) 6.020 1.879 ( -3.963 -3.636 0.000) 5.378 1.879 ( 3.963 -3.636 0.000) 5.378 2.009 ( -3.021 -0.614 0.000) 3.082 2.009 ( 3.021 -0.614 0.000) 3.082 2.083 ( -1.513 4.661 0.000) 4.901 2.083 ( 1.513 4.661 0.000) 4.901 2.232 ( -2.308 -1.943 0.000) 3.017 2.232 ( 2.308 -1.943 0.000) 3.017 2.267 ( -1.658 0.877 0.000) 1.875 2.267 ( 1.658 0.877 0.000) 1.875 2.398 ( -4.390 4.739 0.000) 6.460 2.398 ( 4.390 4.739 0.000) 6.460 2.598 ( -2.532 -2.012 0.000) 3.234 2.598 ( 2.532 -2.012 0.000) 3.234 2.710 ( -4.825 -1.659 0.000) 5.102 2.710 ( 4.825 -1.659 0.000) 5.102 2.841 ( -1.676 -5.239 0.000) 5.500 2.841 ( 1.676 -5.239 0.000) 5.500 3.248 ( -1.373 7.051 0.000) 7.184 3.248 ( 1.373 7.051 0.000) 7.184 3.354 ( -1.124 4.457 0.000) 4.596 3.354 ( 1.124 4.457 0.000) 4.596 3.473 ( -0.953 0.506 0.000) 1.079 3.473 ( 0.953 0.506 0.000) 1.079 3.551 ( -4.995 6.467 0.000) 8.171 3.551 ( 4.995 6.467 0.000) 8.171 3.656 ( -0.653 5.138 0.000) 5.179 3.656 ( 0.653 5.138 0.000) 5.179 3.777 ( -0.823 -0.683 0.000) 1.070 3.777 ( 0.823 -0.683 0.000) 1.070 3.879 ( -1.367 1.642 0.000) 2.136 3.879 ( 1.367 1.642 0.000) 2.136 4.362 ( -3.236 -1.912 0.000) 3.759 4.362 ( 3.236 -1.912 0.000) 3.759 4.486 ( -6.347 -7.704 0.000) 9.981 4.486 ( 6.347 -7.704 0.000) 9.981 4.636 ( -1.981 -1.203 0.000) 2.318 4.636 ( 1.981 -1.203 0.000) 2.318 4.740 ( -3.826 -6.346 0.000) 7.410 4.740 ( 3.826 -6.346 0.000) 7.410 4.857 ( -0.819 -4.584 0.000) 4.656 4.857 ( 0.819 -4.584 0.000) 4.656 5.294 ( -1.404 9.927 0.000) 10.025 5.294 ( 1.404 9.927 0.000) 10.025 5.362 ( -3.275 11.591 0.000) 12.045 5.362 ( 3.275 11.591 0.000) 12.045 6.611 ( -2.432 -1.484 0.000) 2.849 6.611 ( 2.432 -1.484 0.000) 2.849 6.774 ( -2.691 -4.117 0.000) 4.918 6.774 ( 2.691 -4.117 0.000) 4.918 6.989 ( -1.082 -0.914 0.000) 1.416 6.989 ( 1.082 -0.914 0.000) 1.416 7.017 ( -1.547 -1.565 0.000) 2.201 7.017 ( 1.547 -1.565 0.000) 2.201 ======================= Grid point 10 (7/63) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 0.000 14.704 0.000) 14.704 0.728 ( 0.000 18.959 0.000) 18.959 1.021 ( 0.000 4.539 0.000) 4.539 1.185 ( 0.000 22.742 0.000) 22.742 1.263 ( 0.000 -2.140 0.000) 2.140 1.264 ( 0.000 1.408 0.000) 1.408 1.325 ( 0.000 7.761 0.000) 7.761 1.430 ( 0.000 1.677 0.000) 1.677 1.497 ( 0.000 15.621 0.000) 15.621 1.525 ( 0.000 5.612 0.000) 5.612 1.614 ( 0.000 5.017 0.000) 5.017 1.654 ( 0.000 0.019 0.000) 0.019 1.694 ( 0.000 10.135 0.000) 10.135 1.719 ( 0.000 5.927 0.000) 5.927 1.790 ( 0.000 9.374 0.000) 9.374 1.827 ( 0.000 7.560 0.000) 7.560 1.847 ( 0.000 2.010 0.000) 2.010 1.898 ( 0.000 4.645 0.000) 4.645 1.912 ( 0.000 -0.643 0.000) 0.643 1.934 ( 0.000 6.529 0.000) 6.529 2.022 ( 0.000 -2.316 0.000) 2.316 2.095 ( 0.000 -4.329 0.000) 4.329 2.133 ( 0.000 5.446 0.000) 5.446 2.190 ( 0.000 3.541 0.000) 3.541 2.234 ( 0.000 1.779 0.000) 1.779 2.311 ( 0.000 1.394 0.000) 1.394 2.312 ( 0.000 6.771 0.000) 6.771 2.373 ( 0.000 4.901 0.000) 4.901 2.435 ( 0.000 -3.482 0.000) 3.482 2.467 ( 0.000 11.521 0.000) 11.521 2.482 ( 0.000 -0.277 0.000) 0.277 2.537 ( 0.000 -3.502 0.000) 3.502 2.631 ( 0.000 5.146 0.000) 5.146 2.647 ( 0.000 -6.730 0.000) 6.730 2.729 ( 0.000 -3.570 0.000) 3.570 2.805 ( 0.000 -3.683 0.000) 3.683 3.360 ( 0.000 -2.155 0.000) 2.155 3.386 ( 0.000 3.031 0.000) 3.031 3.428 ( 0.000 4.634 0.000) 4.634 3.443 ( 0.000 6.145 0.000) 6.145 3.453 ( 0.000 5.187 0.000) 5.187 3.580 ( 0.000 9.031 0.000) 9.031 3.595 ( 0.000 -0.551 0.000) 0.551 3.610 ( 0.000 7.459 0.000) 7.459 3.750 ( 0.000 -1.472 0.000) 1.472 3.787 ( 0.000 3.030 0.000) 3.030 3.802 ( 0.000 -2.978 0.000) 2.978 3.825 ( 0.000 -0.814 0.000) 0.814 3.885 ( 0.000 4.812 0.000) 4.812 4.141 ( 0.000 -7.195 0.000) 7.195 4.227 ( 0.000 0.059 0.000) 0.059 4.263 ( 0.000 -0.183 0.000) 0.183 4.270 ( 0.000 -10.918 0.000) 10.918 4.419 ( 0.000 -2.960 0.000) 2.960 4.514 ( 0.000 -0.656 0.000) 0.656 4.564 ( 0.000 -2.721 0.000) 2.721 4.666 ( 0.000 -0.161 0.000) 0.161 4.669 ( 0.000 -1.709 0.000) 1.709 4.772 ( 0.000 -0.475 0.000) 0.475 4.892 ( 0.000 2.392 0.000) 2.392 5.440 ( 0.000 7.874 0.000) 7.874 5.509 ( 0.000 6.919 0.000) 6.919 5.532 ( 0.000 8.799 0.000) 8.799 5.784 ( 0.000 0.787 0.000) 0.787 6.505 ( 0.000 -1.646 0.000) 1.646 6.530 ( 0.000 -2.004 0.000) 2.004 6.634 ( 0.000 -2.533 0.000) 2.533 6.649 ( 0.000 -2.876 0.000) 2.876 6.960 ( 0.000 0.275 0.000) 0.275 6.961 ( 0.000 0.015 0.000) 0.015 7.008 ( 0.000 0.244 0.000) 0.244 7.023 ( 0.000 -0.533 0.000) 0.533 ======================= Grid point 11 (8/63) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 11.694 10.288 0.000) 15.575 0.794 ( 5.851 16.100 0.000) 17.130 0.987 ( -2.523 5.366 0.000) 5.929 1.153 ( -6.761 1.232 0.000) 6.872 1.261 ( -3.436 1.855 0.000) 3.905 1.288 ( 4.584 16.823 0.000) 17.436 1.314 ( 1.617 12.342 0.000) 12.447 1.374 ( -0.915 8.898 0.000) 8.945 1.460 ( 0.621 3.528 0.000) 3.583 1.581 ( 3.487 9.463 0.000) 10.085 1.583 ( -5.975 7.930 0.000) 9.929 1.656 ( 0.817 -0.637 0.000) 1.036 1.737 ( 3.353 7.951 0.000) 8.629 1.759 ( 2.478 4.503 0.000) 5.139 1.774 ( -1.564 9.879 0.000) 10.002 1.827 ( 3.792 5.689 0.000) 6.837 1.844 ( -4.540 3.746 0.000) 5.886 1.882 ( -0.734 0.330 0.000) 0.805 1.896 ( -0.822 4.140 0.000) 4.221 1.961 ( 0.978 5.167 0.000) 5.258 2.020 ( -0.390 -1.356 0.000) 1.410 2.057 ( -11.755 6.070 0.000) 13.230 2.091 ( 1.334 -3.924 0.000) 4.144 2.163 ( 0.798 4.497 0.000) 4.567 2.221 ( -2.772 1.570 0.000) 3.186 2.235 ( -0.366 4.184 0.000) 4.200 2.316 ( -0.360 1.331 0.000) 1.378 2.339 ( -2.522 2.642 0.000) 3.653 2.475 ( 3.310 -2.439 0.000) 4.112 2.485 ( 1.892 10.493 0.000) 10.663 2.537 ( 3.287 2.216 0.000) 3.964 2.582 ( 0.899 -1.983 0.000) 2.178 2.632 ( 1.000 2.810 0.000) 2.983 2.669 ( 2.047 -5.916 0.000) 6.260 2.729 ( -0.327 -2.742 0.000) 2.762 2.775 ( -2.582 -3.926 0.000) 4.699 3.368 ( 0.830 1.000 0.000) 1.300 3.401 ( 0.986 0.960 0.000) 1.376 3.409 ( -1.204 4.287 0.000) 4.453 3.435 ( -0.993 5.395 0.000) 5.486 3.458 ( 0.935 5.404 0.000) 5.485 3.565 ( -2.328 3.557 0.000) 4.251 3.602 ( 2.409 7.925 0.000) 8.283 3.643 ( 1.855 2.571 0.000) 3.170 3.733 ( -0.683 -1.607 0.000) 1.747 3.770 ( -1.956 -1.881 0.000) 2.713 3.790 ( -1.747 4.462 0.000) 4.792 3.791 ( -1.346 0.183 0.000) 1.358 3.917 ( 2.035 4.509 0.000) 4.947 4.079 ( -6.577 1.775 0.000) 6.813 4.208 ( 1.843 -3.962 0.000) 4.370 4.288 ( 0.756 -9.691 0.000) 9.720 4.306 ( 3.314 -0.677 0.000) 3.383 4.422 ( -0.308 -3.619 0.000) 3.632 4.566 ( 2.909 -4.769 0.000) 5.587 4.567 ( 0.268 -4.660 0.000) 4.668 4.627 ( -1.737 0.713 0.000) 1.878 4.658 ( -0.832 -0.356 0.000) 0.905 4.801 ( 1.653 -0.603 0.000) 1.759 4.868 ( -2.073 1.946 0.000) 2.843 5.452 ( 1.263 7.929 0.000) 8.028 5.517 ( 0.989 7.229 0.000) 7.297 5.520 ( -1.135 8.585 0.000) 8.660 5.675 ( -7.646 5.112 0.000) 9.197 6.528 ( 1.996 -1.938 0.000) 2.782 6.591 ( 1.438 -3.691 0.000) 3.961 6.642 ( 2.247 -4.248 0.000) 4.805 6.660 ( 0.938 -3.475 0.000) 3.600 6.953 ( 0.343 0.229 0.000) 0.413 6.981 ( 1.121 0.093 0.000) 1.124 6.999 ( -0.859 0.051 0.000) 0.861 7.018 ( -0.551 -0.410 0.000) 0.687 ======================= Grid point 12 (9/63) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( -5.055 9.744 0.000) 10.977 0.916 ( 5.055 9.744 0.000) 10.977 0.997 ( -8.937 5.979 0.000) 10.752 0.997 ( 8.937 5.979 0.000) 10.752 1.227 ( -1.320 5.334 0.000) 5.495 1.227 ( 1.320 5.334 0.000) 5.495 1.392 ( -2.404 10.552 0.000) 10.823 1.392 ( 2.404 10.552 0.000) 10.823 1.572 ( -3.533 5.907 0.000) 6.883 1.572 ( 3.533 5.907 0.000) 6.883 1.633 ( -15.720 9.773 0.000) 18.511 1.633 ( 15.720 9.773 0.000) 18.511 1.709 ( -3.430 4.447 0.000) 5.616 1.709 ( 3.430 4.447 0.000) 5.616 1.789 ( -2.066 8.409 0.000) 8.659 1.789 ( 2.066 8.409 0.000) 8.659 1.831 ( -1.491 1.030 0.000) 1.812 1.831 ( 1.491 1.030 0.000) 1.812 1.931 ( -3.110 6.764 0.000) 7.445 1.931 ( 3.110 6.764 0.000) 7.445 2.001 ( -1.609 0.377 0.000) 1.652 2.001 ( 1.609 0.377 0.000) 1.652 2.128 ( -2.102 -1.095 0.000) 2.370 2.128 ( 2.102 -1.095 0.000) 2.370 2.229 ( -0.605 2.521 0.000) 2.593 2.229 ( 0.605 2.521 0.000) 2.593 2.302 ( -0.292 2.494 0.000) 2.511 2.302 ( 0.292 2.494 0.000) 2.511 2.528 ( -0.834 6.173 0.000) 6.229 2.528 ( 0.834 6.173 0.000) 6.229 2.557 ( -1.808 -0.435 0.000) 1.860 2.557 ( 1.808 -0.435 0.000) 1.860 2.688 ( -3.321 -0.301 0.000) 3.335 2.688 ( 3.321 -0.301 0.000) 3.335 2.723 ( -2.848 -5.781 0.000) 6.445 2.723 ( 2.848 -5.781 0.000) 6.445 3.388 ( -0.999 3.943 0.000) 4.068 3.388 ( 0.999 3.943 0.000) 4.068 3.415 ( -0.725 2.596 0.000) 2.695 3.415 ( 0.725 2.596 0.000) 2.695 3.503 ( -3.285 3.782 0.000) 5.010 3.503 ( 3.285 3.782 0.000) 5.010 3.658 ( -1.555 4.018 0.000) 4.309 3.658 ( 1.555 4.018 0.000) 4.309 3.733 ( -0.746 -2.310 0.000) 2.427 3.733 ( 0.746 -2.310 0.000) 2.427 3.768 ( -0.194 5.011 0.000) 5.015 3.768 ( 0.194 5.011 0.000) 5.015 3.968 ( -3.681 4.952 0.000) 6.171 3.968 ( 3.681 4.952 0.000) 6.171 4.266 ( -2.836 -7.150 0.000) 7.692 4.266 ( 2.836 -7.150 0.000) 7.692 4.379 ( -3.566 -2.267 0.000) 4.226 4.379 ( 3.566 -2.267 0.000) 4.226 4.584 ( -0.998 -6.493 0.000) 6.569 4.584 ( 0.998 -6.493 0.000) 6.569 4.633 ( -1.422 0.403 0.000) 1.478 4.633 ( 1.422 0.403 0.000) 1.478 4.829 ( -1.469 0.670 0.000) 1.615 4.829 ( 1.469 0.670 0.000) 1.615 5.488 ( -2.013 8.118 0.000) 8.364 5.488 ( 2.013 8.118 0.000) 8.364 5.558 ( -3.576 7.421 0.000) 8.238 5.558 ( 3.576 7.421 0.000) 8.238 6.571 ( -2.018 -2.383 0.000) 3.123 6.571 ( 2.018 -2.383 0.000) 3.123 6.675 ( -0.034 -5.119 0.000) 5.119 6.675 ( 0.034 -5.119 0.000) 5.119 6.974 ( -1.499 -0.148 0.000) 1.506 6.974 ( 1.499 -0.148 0.000) 1.506 7.002 ( -0.973 -0.061 0.000) 0.975 7.002 ( 0.973 -0.061 0.000) 0.975 ======================= Grid point 15 (10/63) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 0.000 13.232 0.000) 13.232 1.095 ( 0.000 16.971 0.000) 16.971 1.140 ( 0.000 6.677 0.000) 6.677 1.213 ( 0.000 -2.267 0.000) 2.267 1.329 ( 0.000 4.899 0.000) 4.899 1.431 ( 0.000 5.153 0.000) 5.153 1.475 ( 0.000 3.167 0.000) 3.167 1.532 ( 0.000 9.027 0.000) 9.027 1.666 ( 0.000 1.679 0.000) 1.679 1.695 ( 0.000 9.847 0.000) 9.847 1.700 ( 0.000 3.846 0.000) 3.846 1.713 ( 0.000 5.306 0.000) 5.306 1.841 ( 0.000 7.152 0.000) 7.152 1.853 ( 0.000 5.385 0.000) 5.385 1.894 ( 0.000 -0.842 0.000) 0.842 1.907 ( 0.000 -1.422 0.000) 1.422 1.936 ( 0.000 4.660 0.000) 4.660 1.960 ( 0.000 1.708 0.000) 1.708 1.981 ( 0.000 0.614 0.000) 0.614 2.018 ( 0.000 1.129 0.000) 1.129 2.049 ( 0.000 11.973 0.000) 11.973 2.082 ( 0.000 6.931 0.000) 6.931 2.211 ( 0.000 1.811 0.000) 1.811 2.234 ( 0.000 0.770 0.000) 0.770 2.244 ( 0.000 -1.644 0.000) 1.644 2.338 ( 0.000 0.705 0.000) 0.705 2.373 ( 0.000 -0.724 0.000) 0.724 2.423 ( 0.000 -1.028 0.000) 1.028 2.449 ( 0.000 6.314 0.000) 6.314 2.476 ( 0.000 -2.131 0.000) 2.131 2.526 ( 0.000 -5.275 0.000) 5.275 2.557 ( 0.000 8.544 0.000) 8.544 2.703 ( 0.000 10.838 0.000) 10.838 2.710 ( 0.000 2.319 0.000) 2.319 2.733 ( 0.000 4.058 0.000) 4.058 2.743 ( 0.000 -2.773 0.000) 2.773 3.343 ( 0.000 0.605 0.000) 0.605 3.389 ( 0.000 -0.051 0.000) 0.051 3.468 ( 0.000 0.571 0.000) 0.571 3.550 ( 0.000 4.226 0.000) 4.226 3.599 ( 0.000 6.457 0.000) 6.457 3.642 ( 0.000 4.083 0.000) 4.083 3.710 ( 0.000 0.208 0.000) 0.208 3.722 ( 0.000 4.059 0.000) 4.059 3.741 ( 0.000 -2.004 0.000) 2.004 3.743 ( 0.000 2.919 0.000) 2.919 3.761 ( 0.000 -1.200 0.000) 1.200 3.907 ( 0.000 4.090 0.000) 4.090 3.956 ( 0.000 1.585 0.000) 1.585 4.037 ( 0.000 -3.039 0.000) 3.039 4.065 ( 0.000 -8.451 0.000) 8.451 4.243 ( 0.000 1.580 0.000) 1.580 4.269 ( 0.000 0.824 0.000) 0.824 4.364 ( 0.000 -2.253 0.000) 2.253 4.468 ( 0.000 -5.137 0.000) 5.137 4.468 ( 0.000 -3.634 0.000) 3.634 4.705 ( 0.000 4.277 0.000) 4.277 4.733 ( 0.000 6.410 0.000) 6.410 4.807 ( 0.000 4.093 0.000) 4.093 4.953 ( 0.000 3.659 0.000) 3.659 5.548 ( 0.000 2.548 0.000) 2.548 5.594 ( 0.000 1.538 0.000) 1.538 5.651 ( 0.000 2.845 0.000) 2.845 5.776 ( 0.000 -1.820 0.000) 1.820 6.470 ( 0.000 -1.804 0.000) 1.804 6.488 ( 0.000 -2.091 0.000) 2.091 6.577 ( 0.000 -3.043 0.000) 3.043 6.586 ( 0.000 -3.341 0.000) 3.341 6.973 ( 0.000 1.199 0.000) 1.199 6.974 ( 0.000 1.124 0.000) 1.124 7.024 ( 0.000 1.245 0.000) 1.245 7.025 ( 0.000 0.670 0.000) 0.670 ======================= Grid point 16 (11/63) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 6.626 10.350 0.000) 12.289 1.100 ( 0.437 12.098 0.000) 12.105 1.121 ( -1.066 7.419 0.000) 7.495 1.209 ( -2.603 5.652 0.000) 6.222 1.288 ( 0.275 1.757 0.000) 1.779 1.467 ( -4.372 7.973 0.000) 9.093 1.516 ( 2.629 4.005 0.000) 4.791 1.536 ( 3.919 7.826 0.000) 8.753 1.620 ( 5.624 7.505 0.000) 9.379 1.649 ( -1.523 1.167 0.000) 1.919 1.740 ( -1.878 4.406 0.000) 4.789 1.760 ( -6.470 8.815 0.000) 10.934 1.800 ( -1.931 -2.445 0.000) 3.116 1.831 ( 0.417 2.402 0.000) 2.438 1.876 ( 2.789 4.517 0.000) 5.309 1.893 ( 0.751 1.423 0.000) 1.609 1.930 ( -2.458 3.511 0.000) 4.286 1.977 ( 2.039 -1.252 0.000) 2.393 1.980 ( 1.677 4.617 0.000) 4.912 2.048 ( 3.326 8.014 0.000) 8.677 2.064 ( -0.049 4.868 0.000) 4.868 2.085 ( -0.923 5.088 0.000) 5.171 2.149 ( -8.627 2.274 0.000) 8.921 2.232 ( 0.652 0.629 0.000) 0.907 2.272 ( -6.961 5.321 0.000) 8.762 2.292 ( 1.737 1.705 0.000) 2.434 2.350 ( 0.718 1.437 0.000) 1.607 2.379 ( 0.659 -1.019 0.000) 1.214 2.440 ( 0.951 0.870 0.000) 1.289 2.535 ( 4.193 -3.564 0.000) 5.504 2.564 ( 0.965 0.794 0.000) 1.250 2.618 ( 3.619 4.448 0.000) 5.734 2.675 ( -1.444 4.377 0.000) 4.609 2.717 ( -1.885 -1.253 0.000) 2.264 2.726 ( -0.701 4.166 0.000) 4.225 2.727 ( -0.066 5.240 0.000) 5.240 3.363 ( 1.870 0.369 0.000) 1.906 3.410 ( 1.866 0.376 0.000) 1.904 3.449 ( -1.657 0.868 0.000) 1.870 3.520 ( -2.623 2.925 0.000) 3.929 3.599 ( 0.237 6.299 0.000) 6.303 3.647 ( 0.015 4.187 0.000) 4.187 3.686 ( -2.707 1.341 0.000) 3.021 3.711 ( -1.736 -1.889 0.000) 2.566 3.730 ( 1.541 1.106 0.000) 1.897 3.735 ( 0.793 4.531 0.000) 4.599 3.804 ( 2.096 0.809 0.000) 2.247 3.881 ( -1.745 2.980 0.000) 3.453 3.988 ( 1.522 1.980 0.000) 2.497 4.037 ( -0.256 -2.890 0.000) 2.902 4.099 ( 2.998 -7.975 0.000) 8.519 4.198 ( -3.002 1.097 0.000) 3.196 4.304 ( 2.451 0.407 0.000) 2.485 4.367 ( 0.069 -2.022 0.000) 2.023 4.462 ( -0.278 -4.712 0.000) 4.721 4.477 ( 0.328 -4.308 0.000) 4.320 4.702 ( -0.231 4.715 0.000) 4.721 4.709 ( -1.315 6.613 0.000) 6.742 4.835 ( 1.927 3.905 0.000) 4.354 4.927 ( -2.365 3.870 0.000) 4.535 5.560 ( 1.212 2.480 0.000) 2.760 5.608 ( 1.392 1.724 0.000) 2.216 5.635 ( -1.532 2.642 0.000) 3.054 5.724 ( -4.109 -0.010 0.000) 4.109 6.486 ( 1.526 -2.077 0.000) 2.577 6.521 ( 2.016 -3.121 0.000) 3.715 6.570 ( -0.391 -3.293 0.000) 3.316 6.587 ( 0.008 -3.660 0.000) 3.660 6.970 ( 0.347 1.371 0.000) 1.414 6.992 ( 1.052 0.977 0.000) 1.436 7.011 ( -1.024 1.033 0.000) 1.455 7.024 ( -0.346 0.923 0.000) 0.986 ======================= Grid point 17 (12/63) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( -0.373 8.574 0.000) 8.582 1.108 ( 0.373 8.574 0.000) 8.582 1.119 ( -5.430 6.593 0.000) 8.541 1.119 ( 5.430 6.593 0.000) 8.541 1.352 ( -4.894 7.401 0.000) 8.872 1.352 ( 4.894 7.401 0.000) 8.872 1.588 ( -0.700 7.823 0.000) 7.854 1.588 ( 0.700 7.823 0.000) 7.854 1.654 ( -1.553 3.928 0.000) 4.224 1.654 ( 1.553 3.928 0.000) 4.224 1.690 ( -0.892 -0.544 0.000) 1.045 1.690 ( 0.892 -0.544 0.000) 1.045 1.844 ( -3.803 3.479 0.000) 5.154 1.844 ( 3.803 3.479 0.000) 5.154 1.902 ( -6.174 4.312 0.000) 7.530 1.902 ( 6.174 4.312 0.000) 7.530 1.915 ( -0.292 3.709 0.000) 3.720 1.915 ( 0.292 3.709 0.000) 3.720 2.023 ( -1.222 4.248 0.000) 4.421 2.023 ( 1.222 4.248 0.000) 4.421 2.069 ( -2.587 -0.039 0.000) 2.587 2.069 ( 2.587 -0.039 0.000) 2.587 2.131 ( -5.432 6.967 0.000) 8.834 2.131 ( 5.432 6.967 0.000) 8.834 2.283 ( -1.816 2.581 0.000) 3.155 2.283 ( 1.816 2.581 0.000) 3.155 2.365 ( -0.975 2.830 0.000) 2.993 2.365 ( 0.975 2.830 0.000) 2.993 2.518 ( -4.665 -0.906 0.000) 4.752 2.518 ( 4.665 -0.906 0.000) 4.752 2.623 ( -3.596 -2.217 0.000) 4.225 2.623 ( 3.596 -2.217 0.000) 4.225 2.691 ( -3.295 3.614 0.000) 4.891 2.691 ( 3.295 3.614 0.000) 4.891 2.709 ( -0.728 4.611 0.000) 4.669 2.709 ( 0.728 4.611 0.000) 4.669 3.409 ( -2.326 0.496 0.000) 2.378 3.409 ( 2.326 0.496 0.000) 2.378 3.459 ( -3.031 1.453 0.000) 3.361 3.459 ( 3.031 1.453 0.000) 3.361 3.618 ( -1.717 5.772 0.000) 6.022 3.618 ( 1.717 5.772 0.000) 6.022 3.681 ( -1.129 -0.548 0.000) 1.255 3.681 ( 1.129 -0.548 0.000) 1.255 3.749 ( -0.044 2.855 0.000) 2.856 3.749 ( 0.044 2.855 0.000) 2.856 3.843 ( -1.928 2.153 0.000) 2.891 3.843 ( 1.928 2.153 0.000) 2.891 4.017 ( -1.570 -0.387 0.000) 1.617 4.017 ( 1.570 -0.387 0.000) 1.617 4.150 ( -1.952 -3.453 0.000) 3.967 4.150 ( 1.952 -3.453 0.000) 3.967 4.351 ( -1.860 -0.897 0.000) 2.065 4.351 ( 1.860 -0.897 0.000) 2.065 4.469 ( -0.844 -4.605 0.000) 4.681 4.469 ( 0.844 -4.605 0.000) 4.681 4.698 ( -0.076 5.816 0.000) 5.816 4.698 ( 0.076 5.816 0.000) 5.816 4.876 ( -2.349 3.995 0.000) 4.634 4.876 ( 2.349 3.995 0.000) 4.634 5.595 ( -2.179 2.374 0.000) 3.223 5.595 ( 2.179 2.374 0.000) 3.223 5.650 ( -2.896 1.692 0.000) 3.354 5.650 ( 2.896 1.692 0.000) 3.354 6.521 ( -1.533 -2.548 0.000) 2.974 6.521 ( 1.533 -2.548 0.000) 2.974 6.580 ( -0.790 -4.236 0.000) 4.309 6.580 ( 0.790 -4.236 0.000) 4.309 6.987 ( -1.228 1.240 0.000) 1.745 6.987 ( 1.228 1.240 0.000) 1.745 7.012 ( -0.860 0.923 0.000) 1.261 7.012 ( 0.860 0.923 0.000) 1.261 ======================= Grid point 20 (13/63) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( 0.000 12.793 0.000) 12.793 1.201 ( 0.000 1.583 0.000) 1.583 1.267 ( 0.000 5.759 0.000) 5.759 1.383 ( 0.000 10.503 0.000) 10.503 1.459 ( 0.000 8.272 0.000) 8.272 1.497 ( 0.000 1.874 0.000) 1.874 1.564 ( 0.000 5.628 0.000) 5.628 1.639 ( 0.000 1.553 0.000) 1.553 1.713 ( 0.000 2.774 0.000) 2.774 1.715 ( 0.000 -1.117 0.000) 1.117 1.794 ( 0.000 -5.789 0.000) 5.789 1.827 ( 0.000 3.795 0.000) 3.795 1.858 ( 0.000 6.841 0.000) 6.841 1.894 ( 0.000 2.224 0.000) 2.224 1.918 ( 0.000 -2.520 0.000) 2.520 1.955 ( 0.000 4.020 0.000) 4.020 1.971 ( 0.000 5.216 0.000) 5.216 1.977 ( 0.000 0.118 0.000) 0.118 2.064 ( 0.000 3.107 0.000) 3.107 2.085 ( 0.000 3.173 0.000) 3.173 2.137 ( 0.000 -5.252 0.000) 5.252 2.193 ( 0.000 3.378 0.000) 3.378 2.204 ( 0.000 -1.100 0.000) 1.100 2.234 ( 0.000 -0.148 0.000) 0.148 2.278 ( 0.000 6.973 0.000) 6.973 2.320 ( 0.000 -2.048 0.000) 2.048 2.386 ( 0.000 -2.368 0.000) 2.368 2.423 ( 0.000 -3.011 0.000) 3.011 2.475 ( 0.000 1.961 0.000) 1.961 2.500 ( 0.000 10.966 0.000) 10.966 2.548 ( 0.000 3.291 0.000) 3.291 2.674 ( 0.000 -4.448 0.000) 4.448 2.739 ( 0.000 5.653 0.000) 5.653 2.783 ( 0.000 3.291 0.000) 3.291 2.796 ( 0.000 4.684 0.000) 4.684 2.872 ( 0.000 5.415 0.000) 5.415 3.377 ( 0.000 2.293 0.000) 2.293 3.399 ( 0.000 1.008 0.000) 1.008 3.486 ( 0.000 1.279 0.000) 1.279 3.610 ( 0.000 1.855 0.000) 1.855 3.689 ( 0.000 -1.354 0.000) 1.354 3.693 ( 0.000 -1.170 0.000) 1.170 3.695 ( 0.000 3.158 0.000) 3.158 3.718 ( 0.000 2.602 0.000) 2.602 3.752 ( 0.000 0.676 0.000) 0.676 3.795 ( 0.000 1.872 0.000) 1.872 3.796 ( 0.000 2.122 0.000) 2.122 3.905 ( 0.000 -4.083 0.000) 4.083 3.964 ( 0.000 1.590 0.000) 1.590 3.989 ( 0.000 -1.174 0.000) 1.174 4.010 ( 0.000 0.089 0.000) 0.089 4.286 ( 0.000 2.508 0.000) 2.508 4.290 ( 0.000 0.594 0.000) 0.594 4.335 ( 0.000 -0.639 0.000) 0.639 4.381 ( 0.000 -4.442 0.000) 4.442 4.388 ( 0.000 -2.644 0.000) 2.644 4.836 ( 0.000 8.475 0.000) 8.475 4.892 ( 0.000 8.909 0.000) 8.909 4.929 ( 0.000 7.608 0.000) 7.608 5.038 ( 0.000 4.706 0.000) 4.706 5.543 ( 0.000 -2.706 0.000) 2.706 5.575 ( 0.000 -3.186 0.000) 3.186 5.652 ( 0.000 -2.401 0.000) 2.401 5.707 ( 0.000 -4.945 0.000) 4.945 6.437 ( 0.000 -1.314 0.000) 1.314 6.451 ( 0.000 -1.537 0.000) 1.537 6.516 ( 0.000 -2.900 0.000) 2.900 6.520 ( 0.000 -3.128 0.000) 3.128 7.001 ( 0.000 1.393 0.000) 1.393 7.002 ( 0.000 1.491 0.000) 1.491 7.044 ( 0.000 1.036 0.000) 1.036 7.050 ( 0.000 1.194 0.000) 1.194 ======================= Grid point 21 (14/63) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 2.188 9.894 0.000) 10.133 1.217 ( 1.480 2.915 0.000) 3.269 1.266 ( 0.136 6.782 0.000) 6.783 1.348 ( -5.518 6.579 0.000) 8.586 1.428 ( 3.412 10.346 0.000) 10.894 1.570 ( 5.102 1.869 0.000) 5.433 1.622 ( -5.026 5.890 0.000) 7.743 1.666 ( -0.815 -0.118 0.000) 0.824 1.690 ( 0.333 0.342 0.000) 0.477 1.697 ( 5.689 6.987 0.000) 9.010 1.732 ( 0.768 -2.328 0.000) 2.451 1.795 ( -4.497 2.595 0.000) 5.192 1.864 ( -2.395 0.112 0.000) 2.398 1.865 ( -2.418 1.492 0.000) 2.841 1.919 ( 0.736 1.147 0.000) 1.363 1.937 ( 2.396 1.370 0.000) 2.760 1.973 ( 0.538 5.032 0.000) 5.061 1.995 ( -2.596 2.299 0.000) 3.468 2.059 ( 2.434 2.487 0.000) 3.480 2.132 ( 2.076 1.775 0.000) 2.732 2.153 ( -3.473 1.350 0.000) 3.726 2.163 ( -6.110 1.481 0.000) 6.287 2.205 ( 0.168 2.739 0.000) 2.744 2.224 ( -0.171 -1.026 0.000) 1.040 2.261 ( 4.404 -2.929 0.000) 5.289 2.339 ( 1.523 -2.116 0.000) 2.607 2.389 ( -2.886 5.563 0.000) 6.267 2.410 ( 0.702 3.277 0.000) 3.352 2.425 ( 0.205 -2.768 0.000) 2.775 2.562 ( 5.697 8.012 0.000) 9.831 2.589 ( -2.187 -0.300 0.000) 2.207 2.667 ( 1.492 -1.995 0.000) 2.491 2.732 ( -0.767 3.084 0.000) 3.178 2.758 ( -3.094 4.911 0.000) 5.805 2.796 ( 1.351 4.790 0.000) 4.977 2.869 ( -0.896 5.237 0.000) 5.313 3.388 ( 1.267 1.803 0.000) 2.204 3.426 ( 2.453 1.292 0.000) 2.773 3.470 ( -1.570 1.269 0.000) 2.019 3.564 ( -3.642 1.669 0.000) 4.006 3.677 ( -0.519 0.341 0.000) 0.621 3.687 ( -0.440 0.275 0.000) 0.519 3.704 ( 0.482 2.577 0.000) 2.622 3.739 ( -1.166 2.744 0.000) 2.981 3.753 ( 2.300 1.313 0.000) 2.649 3.802 ( 0.323 2.017 0.000) 2.043 3.810 ( 1.551 -0.087 0.000) 1.553 3.887 ( -1.521 -2.085 0.000) 2.581 3.983 ( 0.055 -1.594 0.000) 1.595 4.005 ( -0.523 -0.304 0.000) 0.605 4.016 ( 4.028 -0.664 0.000) 4.082 4.216 ( -4.729 0.014 0.000) 4.729 4.321 ( 1.408 1.244 0.000) 1.879 4.342 ( 0.481 -0.547 0.000) 0.728 4.392 ( 0.367 -2.297 0.000) 2.326 4.396 ( 0.799 -3.288 0.000) 3.384 4.841 ( 0.452 8.699 0.000) 8.710 4.874 ( -1.189 9.295 0.000) 9.371 4.949 ( 1.475 7.090 0.000) 7.242 5.020 ( -1.615 5.291 0.000) 5.532 5.554 ( 1.108 -2.741 0.000) 2.956 5.591 ( 1.527 -3.157 0.000) 3.507 5.632 ( -1.866 -2.606 0.000) 3.205 5.680 ( -2.289 -4.144 0.000) 4.734 6.449 ( 1.072 -1.562 0.000) 1.894 6.468 ( 1.307 -2.103 0.000) 2.476 6.508 ( -0.696 -2.808 0.000) 2.893 6.517 ( -0.297 -3.167 0.000) 3.181 7.001 ( 0.411 1.589 0.000) 1.641 7.015 ( 0.892 1.218 0.000) 1.510 7.035 ( -0.805 1.214 0.000) 1.456 7.047 ( -0.422 1.105 0.000) 1.183 ======================= Grid point 22 (15/63) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.238 ( -0.719 4.829 0.000) 4.882 1.238 ( 0.719 4.829 0.000) 4.882 1.272 ( -1.319 8.225 0.000) 8.330 1.272 ( 1.319 8.225 0.000) 8.330 1.512 ( -4.551 7.609 0.000) 8.866 1.512 ( 4.551 7.609 0.000) 8.866 1.640 ( -0.760 -0.864 0.000) 1.151 1.640 ( 0.760 -0.864 0.000) 1.151 1.688 ( -5.454 2.392 0.000) 5.956 1.688 ( 5.454 2.392 0.000) 5.956 1.821 ( -2.482 6.416 0.000) 6.879 1.821 ( 2.482 6.416 0.000) 6.879 1.833 ( -0.160 0.049 0.000) 0.167 1.833 ( 0.160 0.049 0.000) 0.167 1.938 ( -1.166 -0.153 0.000) 1.176 1.938 ( 1.166 -0.153 0.000) 1.176 1.973 ( -5.137 2.606 0.000) 5.760 1.973 ( 5.137 2.606 0.000) 5.760 2.051 ( -4.465 -0.020 0.000) 4.465 2.051 ( 4.465 -0.020 0.000) 4.465 2.135 ( -1.289 4.984 0.000) 5.148 2.135 ( 1.289 4.984 0.000) 5.148 2.212 ( -1.218 -0.031 0.000) 1.218 2.212 ( 1.218 -0.031 0.000) 1.218 2.347 ( -1.713 -1.885 0.000) 2.547 2.347 ( 1.713 -1.885 0.000) 2.547 2.388 ( -1.674 3.828 0.000) 4.178 2.388 ( 1.674 3.828 0.000) 4.178 2.489 ( -5.595 -1.423 0.000) 5.773 2.489 ( 5.595 -1.423 0.000) 5.773 2.678 ( -5.039 6.079 0.000) 7.896 2.678 ( 5.039 6.079 0.000) 7.896 2.708 ( -1.662 0.363 0.000) 1.701 2.708 ( 1.662 0.363 0.000) 1.701 2.834 ( -2.219 5.268 0.000) 5.716 2.834 ( 2.219 5.268 0.000) 5.716 3.427 ( -2.402 1.338 0.000) 2.750 3.427 ( 2.402 1.338 0.000) 2.750 3.489 ( -3.620 1.614 0.000) 3.963 3.489 ( 3.620 1.614 0.000) 3.963 3.676 ( -0.441 0.639 0.000) 0.776 3.676 ( 0.441 0.639 0.000) 0.776 3.716 ( -0.849 3.286 0.000) 3.393 3.716 ( 0.849 3.286 0.000) 3.393 3.793 ( -1.397 1.398 0.000) 1.977 3.793 ( 1.397 1.398 0.000) 1.977 3.850 ( -2.131 -1.171 0.000) 2.432 3.850 ( 2.131 -1.171 0.000) 2.432 3.991 ( -0.759 -1.018 0.000) 1.270 3.991 ( 0.759 -1.018 0.000) 1.270 4.113 ( -5.256 -1.265 0.000) 5.406 4.113 ( 5.256 -1.265 0.000) 5.406 4.343 ( -0.547 0.112 0.000) 0.558 4.343 ( 0.547 0.112 0.000) 0.558 4.400 ( -0.326 -2.313 0.000) 2.336 4.400 ( 0.326 -2.313 0.000) 2.336 4.854 ( -0.800 9.197 0.000) 9.231 4.854 ( 0.800 9.197 0.000) 9.231 4.983 ( -1.886 6.339 0.000) 6.614 4.983 ( 1.886 6.339 0.000) 6.614 5.588 ( -2.178 -2.775 0.000) 3.527 5.588 ( 2.178 -2.775 0.000) 3.527 5.632 ( -2.361 -3.299 0.000) 4.057 5.632 ( 2.361 -3.299 0.000) 4.057 6.473 ( -1.050 -2.060 0.000) 2.312 6.473 ( 1.050 -2.060 0.000) 2.312 6.506 ( -0.697 -3.098 0.000) 3.176 6.506 ( 0.697 -3.098 0.000) 3.176 7.016 ( -0.976 1.477 0.000) 1.770 7.016 ( 0.976 1.477 0.000) 1.770 7.034 ( -0.843 1.090 0.000) 1.378 7.034 ( 0.843 1.090 0.000) 1.378 ======================= Grid point 25 (16/63) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 0.000 5.733 0.000) 5.733 1.366 ( 0.000 5.048 0.000) 5.048 1.435 ( 0.000 12.183 0.000) 12.183 1.491 ( 0.000 -0.053 0.000) 0.053 1.510 ( 0.000 -0.813 0.000) 0.813 1.622 ( 0.000 -1.861 0.000) 1.861 1.631 ( 0.000 7.379 0.000) 7.379 1.687 ( 0.000 -3.088 0.000) 3.088 1.691 ( 0.000 6.364 0.000) 6.364 1.708 ( 0.000 2.290 0.000) 2.290 1.779 ( 0.000 2.240 0.000) 2.240 1.830 ( 0.000 -1.496 0.000) 1.496 1.860 ( 0.000 -3.128 0.000) 3.128 1.935 ( 0.000 -1.902 0.000) 1.902 1.939 ( 0.000 -4.970 0.000) 4.970 1.996 ( 0.000 -0.612 0.000) 0.612 2.011 ( 0.000 1.525 0.000) 1.525 2.014 ( 0.000 4.878 0.000) 4.878 2.018 ( 0.000 -1.915 0.000) 1.915 2.144 ( 0.000 3.612 0.000) 3.612 2.145 ( 0.000 -2.275 0.000) 2.275 2.156 ( 0.000 4.195 0.000) 4.195 2.250 ( 0.000 1.959 0.000) 1.959 2.287 ( 0.000 2.083 0.000) 2.083 2.296 ( 0.000 2.992 0.000) 2.992 2.329 ( 0.000 -3.214 0.000) 3.214 2.346 ( 0.000 -3.045 0.000) 3.045 2.429 ( 0.000 7.151 0.000) 7.151 2.529 ( 0.000 2.856 0.000) 2.856 2.550 ( 0.000 -5.688 0.000) 5.688 2.594 ( 0.000 -0.541 0.000) 0.541 2.704 ( 0.000 -4.822 0.000) 4.822 2.748 ( 0.000 11.128 0.000) 11.128 2.859 ( 0.000 1.574 0.000) 1.574 2.907 ( 0.000 4.176 0.000) 4.176 2.915 ( 0.000 -0.595 0.000) 0.595 3.417 ( 0.000 1.459 0.000) 1.459 3.423 ( 0.000 1.113 0.000) 1.113 3.519 ( 0.000 2.038 0.000) 2.038 3.617 ( 0.000 -1.516 0.000) 1.516 3.677 ( 0.000 0.111 0.000) 0.111 3.693 ( 0.000 1.618 0.000) 1.618 3.720 ( 0.000 -1.070 0.000) 1.070 3.732 ( 0.000 0.797 0.000) 0.797 3.803 ( 0.000 2.839 0.000) 2.839 3.821 ( 0.000 0.563 0.000) 0.563 3.828 ( 0.000 1.369 0.000) 1.369 3.854 ( 0.000 -1.542 0.000) 1.542 3.967 ( 0.000 -0.575 0.000) 0.575 3.978 ( 0.000 -0.028 0.000) 0.028 4.035 ( 0.000 2.436 0.000) 2.436 4.230 ( 0.000 -5.851 0.000) 5.851 4.333 ( 0.000 1.872 0.000) 1.872 4.333 ( 0.000 0.314 0.000) 0.314 4.349 ( 0.000 0.627 0.000) 0.627 4.355 ( 0.000 -0.908 0.000) 0.908 5.023 ( 0.000 9.267 0.000) 9.267 5.073 ( 0.000 8.673 0.000) 8.673 5.094 ( 0.000 8.192 0.000) 8.192 5.135 ( 0.000 4.372 0.000) 4.372 5.455 ( 0.000 -5.554 0.000) 5.554 5.479 ( 0.000 -5.985 0.000) 5.985 5.575 ( 0.000 -4.545 0.000) 4.545 5.590 ( 0.000 -6.090 0.000) 6.090 6.421 ( 0.000 -0.249 0.000) 0.249 6.430 ( 0.000 -0.463 0.000) 0.463 6.464 ( 0.000 -2.321 0.000) 2.321 6.464 ( 0.000 -2.116 0.000) 2.116 7.025 ( 0.000 0.894 0.000) 0.894 7.027 ( 0.000 0.833 0.000) 0.833 7.062 ( 0.000 0.645 0.000) 0.645 7.067 ( 0.000 0.454 0.000) 0.454 ======================= Grid point 26 (17/63) ======================= q-point: ( 0.25 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( 1.317 4.982 0.000) 5.153 1.377 ( -1.287 7.605 0.000) 7.713 1.395 ( 0.165 5.938 0.000) 5.940 1.479 ( -1.673 3.198 0.000) 3.609 1.561 ( 2.387 -2.439 0.000) 3.412 1.568 ( -2.315 3.400 0.000) 4.113 1.625 ( -1.271 -4.725 0.000) 4.893 1.665 ( -0.883 3.294 0.000) 3.410 1.729 ( 4.663 3.476 0.000) 5.816 1.743 ( 0.191 4.062 0.000) 4.066 1.808 ( -1.850 0.789 0.000) 2.012 1.811 ( 3.192 0.567 0.000) 3.242 1.873 ( 0.381 -0.918 0.000) 0.995 1.912 ( -0.101 1.966 0.000) 1.968 1.952 ( 0.291 1.596 0.000) 1.622 1.960 ( -1.884 4.316 0.000) 4.709 2.000 ( -0.094 -0.581 0.000) 0.588 2.068 ( 4.921 -1.930 0.000) 5.286 2.070 ( 0.956 -1.826 0.000) 2.061 2.112 ( -2.615 -3.009 0.000) 3.986 2.133 ( -0.462 0.854 0.000) 0.971 2.166 ( 0.872 0.256 0.000) 0.909 2.224 ( -4.457 2.207 0.000) 4.973 2.261 ( -0.886 5.205 0.000) 5.280 2.279 ( -1.643 0.698 0.000) 1.785 2.299 ( 0.205 -1.160 0.000) 1.178 2.380 ( 1.087 -1.908 0.000) 2.196 2.454 ( -3.549 -1.034 0.000) 3.696 2.473 ( 3.287 4.493 0.000) 5.567 2.560 ( -1.653 0.023 0.000) 1.653 2.631 ( 2.760 -1.783 0.000) 3.286 2.691 ( -1.007 -2.800 0.000) 2.976 2.776 ( 2.367 8.199 0.000) 8.534 2.845 ( -0.933 3.041 0.000) 3.181 2.903 ( -0.283 3.536 0.000) 3.547 2.916 ( -0.341 -0.272 0.000) 0.436 3.426 ( 1.220 1.843 0.000) 2.210 3.455 ( 2.568 1.063 0.000) 2.780 3.502 ( -1.569 2.046 0.000) 2.578 3.582 ( -2.898 -0.339 0.000) 2.917 3.684 ( 0.529 0.104 0.000) 0.540 3.690 ( -0.185 1.352 0.000) 1.364 3.740 ( 0.642 0.614 0.000) 0.888 3.742 ( 1.423 -1.392 0.000) 1.990 3.802 ( 0.063 2.359 0.000) 2.360 3.819 ( -0.487 1.045 0.000) 1.153 3.824 ( 0.029 0.440 0.000) 0.441 3.848 ( -0.792 -1.386 0.000) 1.596 3.968 ( 0.517 0.087 0.000) 0.524 4.004 ( 2.524 -0.818 0.000) 2.653 4.022 ( -1.237 1.974 0.000) 2.329 4.174 ( -4.497 -3.990 0.000) 6.012 4.341 ( 0.656 0.339 0.000) 0.738 4.347 ( 0.610 1.120 0.000) 1.276 4.362 ( 0.976 -0.278 0.000) 1.015 4.363 ( 0.605 -0.837 0.000) 1.033 5.029 ( 0.625 9.269 0.000) 9.290 5.063 ( -0.800 9.030 0.000) 9.065 5.102 ( 0.654 7.563 0.000) 7.591 5.130 ( -0.498 5.004 0.000) 5.029 5.466 ( 1.176 -5.414 0.000) 5.540 5.495 ( 1.517 -5.969 0.000) 6.159 5.550 ( -2.190 -4.834 0.000) 5.307 5.574 ( -1.573 -5.829 0.000) 6.037 6.427 ( 0.620 -0.489 0.000) 0.790 6.438 ( 0.640 -0.854 0.000) 1.067 6.460 ( -0.425 -1.877 0.000) 1.924 6.462 ( -0.170 -2.190 0.000) 2.197 7.028 ( 0.438 0.991 0.000) 1.083 7.035 ( 0.675 0.644 0.000) 0.933 7.055 ( -0.587 0.744 0.000) 0.948 7.063 ( -0.451 0.441 0.000) 0.631 ======================= Grid point 27 (18/63) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( -2.203 4.548 0.000) 5.053 1.328 ( 2.203 4.548 0.000) 5.053 1.436 ( -2.274 7.575 0.000) 7.909 1.436 ( 2.274 7.575 0.000) 7.909 1.551 ( -0.256 -3.872 0.000) 3.880 1.551 ( 0.256 -3.872 0.000) 3.880 1.661 ( -0.014 1.476 0.000) 1.476 1.661 ( 0.014 1.476 0.000) 1.476 1.736 ( -3.915 2.336 0.000) 4.559 1.736 ( 3.915 2.336 0.000) 4.559 1.811 ( -1.025 1.358 0.000) 1.702 1.811 ( 1.025 1.358 0.000) 1.702 1.928 ( -2.456 0.017 0.000) 2.456 1.928 ( 2.456 0.017 0.000) 2.456 1.972 ( -2.252 5.235 0.000) 5.699 1.972 ( 2.252 5.235 0.000) 5.699 2.009 ( -4.885 1.059 0.000) 4.998 2.009 ( 4.885 1.059 0.000) 4.998 2.075 ( -0.606 1.330 0.000) 1.461 2.075 ( 0.606 1.330 0.000) 1.461 2.149 ( -0.963 -1.509 0.000) 1.790 2.149 ( 0.963 -1.509 0.000) 1.790 2.252 ( -4.565 -3.444 0.000) 5.718 2.252 ( 4.565 -3.444 0.000) 5.718 2.265 ( -0.427 2.120 0.000) 2.163 2.265 ( 0.427 2.120 0.000) 2.163 2.399 ( -1.390 -1.790 0.000) 2.266 2.399 ( 1.390 -1.790 0.000) 2.266 2.528 ( -1.925 3.654 0.000) 4.130 2.528 ( 1.925 3.654 0.000) 4.130 2.668 ( -1.295 -2.655 0.000) 2.953 2.668 ( 1.295 -2.655 0.000) 2.953 2.822 ( -1.736 5.710 0.000) 5.968 2.822 ( 1.736 5.710 0.000) 5.968 2.903 ( -0.477 1.528 0.000) 1.600 2.903 ( 0.477 1.528 0.000) 1.600 3.462 ( -2.197 2.110 0.000) 3.046 3.462 ( 2.197 2.110 0.000) 3.046 3.517 ( -3.397 0.683 0.000) 3.465 3.517 ( 3.397 0.683 0.000) 3.465 3.689 ( -0.019 0.830 0.000) 0.830 3.689 ( 0.019 0.830 0.000) 0.830 3.753 ( -0.396 -0.076 0.000) 0.403 3.753 ( 0.396 -0.076 0.000) 0.403 3.814 ( -0.895 0.856 0.000) 1.238 3.814 ( 0.895 0.856 0.000) 1.238 3.825 ( -1.118 -0.562 0.000) 1.251 3.825 ( 1.118 -0.562 0.000) 1.251 3.991 ( -1.625 1.042 0.000) 1.930 3.991 ( 1.625 1.042 0.000) 1.930 4.078 ( -4.664 -2.270 0.000) 5.187 4.078 ( 4.664 -2.270 0.000) 5.187 4.351 ( -0.194 0.592 0.000) 0.623 4.351 ( 0.194 0.592 0.000) 0.623 4.372 ( -0.103 -0.726 0.000) 0.733 4.372 ( 0.103 -0.726 0.000) 0.733 5.045 ( -0.922 9.238 0.000) 9.284 5.045 ( 0.922 9.238 0.000) 9.284 5.117 ( -0.738 6.378 0.000) 6.421 5.117 ( 0.738 6.378 0.000) 6.421 5.502 ( -2.300 -5.107 0.000) 5.601 5.502 ( 2.300 -5.107 0.000) 5.601 5.534 ( -2.180 -5.862 0.000) 6.254 5.534 ( 2.180 -5.862 0.000) 6.254 6.441 ( -0.576 -1.019 0.000) 1.170 6.441 ( 0.576 -1.019 0.000) 1.170 6.457 ( -0.333 -1.809 0.000) 1.840 6.457 ( 0.333 -1.809 0.000) 1.840 7.041 ( -0.774 0.922 0.000) 1.204 7.041 ( 0.774 0.922 0.000) 1.204 7.050 ( -0.756 0.485 0.000) 0.898 7.050 ( 0.756 0.485 0.000) 0.898 ======================= Grid point 30 (19/63) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 0.000 -6.444 0.000) 6.444 1.408 ( 0.000 6.444 0.000) 6.444 1.458 ( 0.000 -4.015 0.000) 4.015 1.458 ( 0.000 4.015 0.000) 4.015 1.598 ( 0.000 -1.510 0.000) 1.510 1.598 ( 0.000 1.510 0.000) 1.510 1.730 ( 0.000 -9.384 0.000) 9.384 1.730 ( 0.000 9.384 0.000) 9.384 1.739 ( 0.000 -2.912 0.000) 2.912 1.739 ( 0.000 2.912 0.000) 2.912 1.792 ( 0.000 -3.701 0.000) 3.701 1.792 ( 0.000 3.701 0.000) 3.701 1.822 ( 0.000 -2.459 0.000) 2.459 1.822 ( 0.000 2.459 0.000) 2.459 1.928 ( 0.000 -4.151 0.000) 4.151 1.928 ( 0.000 4.151 0.000) 4.151 2.021 ( 0.000 -0.499 0.000) 0.499 2.021 ( 0.000 0.499 0.000) 0.499 2.098 ( 0.000 -3.139 0.000) 3.139 2.098 ( 0.000 3.139 0.000) 3.139 2.216 ( 0.000 -1.316 0.000) 1.316 2.216 ( 0.000 1.316 0.000) 1.316 2.284 ( 0.000 -1.350 0.000) 1.350 2.284 ( 0.000 1.350 0.000) 1.350 2.290 ( 0.000 -0.997 0.000) 0.997 2.290 ( 0.000 0.997 0.000) 0.997 2.414 ( 0.000 -6.775 0.000) 6.775 2.414 ( 0.000 6.775 0.000) 6.775 2.577 ( 0.000 -1.669 0.000) 1.669 2.577 ( 0.000 1.669 0.000) 1.669 2.579 ( 0.000 -7.247 0.000) 7.247 2.579 ( 0.000 7.247 0.000) 7.247 2.884 ( 0.000 -1.581 0.000) 1.581 2.884 ( 0.000 1.581 0.000) 1.581 2.908 ( 0.000 -4.232 0.000) 4.232 2.908 ( 0.000 4.232 0.000) 4.232 3.434 ( 0.000 -0.176 0.000) 0.176 3.434 ( 0.000 0.176 0.000) 0.176 3.568 ( 0.000 -2.738 0.000) 2.738 3.568 ( 0.000 2.738 0.000) 2.738 3.694 ( 0.000 -1.284 0.000) 1.284 3.694 ( 0.000 1.284 0.000) 1.284 3.729 ( 0.000 -1.248 0.000) 1.248 3.729 ( 0.000 1.248 0.000) 1.248 3.830 ( 0.000 -0.729 0.000) 0.729 3.830 ( 0.000 0.729 0.000) 0.729 3.839 ( 0.000 -0.547 0.000) 0.547 3.839 ( 0.000 0.547 0.000) 0.547 3.970 ( 0.000 -0.569 0.000) 0.569 3.970 ( 0.000 0.569 0.000) 0.569 4.112 ( 0.000 -5.207 0.000) 5.207 4.112 ( 0.000 5.207 0.000) 5.207 4.342 ( 0.000 -0.527 0.000) 0.527 4.342 ( 0.000 0.527 0.000) 0.527 4.356 ( 0.000 -0.328 0.000) 0.328 4.356 ( 0.000 0.328 0.000) 0.328 5.163 ( 0.000 -3.110 0.000) 3.110 5.163 ( 0.000 3.110 0.000) 3.110 5.199 ( 0.000 -1.037 0.000) 1.037 5.199 ( 0.000 1.037 0.000) 1.037 5.377 ( 0.000 -1.185 0.000) 1.185 5.377 ( 0.000 1.185 0.000) 1.185 5.513 ( 0.000 -0.021 0.000) 0.021 5.513 ( 0.000 0.021 0.000) 0.021 6.429 ( 0.000 -1.092 0.000) 1.092 6.429 ( 0.000 1.092 0.000) 1.092 6.434 ( 0.000 -0.878 0.000) 0.878 6.434 ( 0.000 0.878 0.000) 0.878 7.034 ( 0.000 -0.067 0.000) 0.067 7.034 ( 0.000 0.067 0.000) 0.067 7.070 ( 0.000 -0.164 0.000) 0.164 7.070 ( 0.000 0.164 0.000) 0.164 ======================= Grid point 32 (20/63) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 0.292 -6.163 0.000) 6.170 1.410 ( 0.292 6.163 0.000) 6.170 1.495 ( -0.488 -3.967 0.000) 3.997 1.495 ( -0.488 3.967 0.000) 3.997 1.511 ( -0.654 -6.085 0.000) 6.120 1.511 ( -0.654 6.085 0.000) 6.120 1.683 ( -4.170 -4.878 0.000) 6.417 1.683 ( -4.170 4.878 0.000) 6.417 1.796 ( 0.414 -2.275 0.000) 2.312 1.796 ( 0.414 2.275 0.000) 2.312 1.806 ( 0.596 -1.911 0.000) 2.002 1.806 ( 0.596 1.911 0.000) 2.002 1.876 ( 7.334 -6.260 0.000) 9.643 1.876 ( 7.334 6.260 0.000) 9.643 1.986 ( 4.123 -4.766 0.000) 6.302 1.986 ( 4.123 4.766 0.000) 6.302 2.022 ( 1.050 -1.839 0.000) 2.118 2.022 ( 1.050 1.839 0.000) 2.118 2.051 ( -3.745 -3.602 0.000) 5.196 2.051 ( -3.745 3.602 0.000) 5.196 2.163 ( -3.356 -1.989 0.000) 3.901 2.163 ( -3.356 1.989 0.000) 3.901 2.276 ( -2.841 -2.062 0.000) 3.510 2.276 ( -2.841 2.062 0.000) 3.510 2.323 ( 2.034 -3.618 0.000) 4.150 2.323 ( 2.034 3.618 0.000) 4.150 2.369 ( -2.706 -5.466 0.000) 6.099 2.369 ( -2.706 5.466 0.000) 6.099 2.589 ( 0.825 -6.148 0.000) 6.203 2.589 ( 0.825 6.148 0.000) 6.203 2.594 ( 1.031 -1.962 0.000) 2.216 2.594 ( 1.031 1.962 0.000) 2.216 2.888 ( 0.407 -1.753 0.000) 1.799 2.888 ( 0.407 1.753 0.000) 1.800 2.906 ( -0.220 -3.422 0.000) 3.429 2.906 ( -0.220 3.422 0.000) 3.429 3.456 ( 2.012 -0.928 0.000) 2.216 3.456 ( 2.012 0.928 0.000) 2.216 3.550 ( -1.735 -2.406 0.000) 2.966 3.550 ( -1.735 2.406 0.000) 2.966 3.706 ( 0.940 -1.835 0.000) 2.062 3.706 ( 0.940 1.835 0.000) 2.062 3.726 ( -0.204 -1.789 0.000) 1.801 3.726 ( -0.204 1.789 0.000) 1.801 3.831 ( -0.145 -0.436 0.000) 0.460 3.831 ( -0.145 0.436 0.000) 0.460 3.831 ( -0.648 -0.331 0.000) 0.728 3.831 ( -0.648 0.331 0.000) 0.728 3.983 ( 1.435 -1.128 0.000) 1.825 3.983 ( 1.435 1.128 0.000) 1.825 4.085 ( -2.466 -4.193 0.000) 4.864 4.085 ( -2.466 4.193 0.000) 4.864 4.350 ( 0.679 -0.508 0.000) 0.848 4.350 ( 0.679 0.508 0.000) 0.848 4.361 ( 0.343 -0.250 0.000) 0.425 4.361 ( 0.343 0.250 0.000) 0.425 5.168 ( 0.497 -2.867 0.000) 2.909 5.168 ( 0.497 2.867 0.000) 2.909 5.194 ( -0.508 -1.451 0.000) 1.537 5.194 ( -0.508 1.451 0.000) 1.537 5.395 ( 1.710 -1.317 0.000) 2.159 5.395 ( 1.710 1.317 0.000) 2.159 5.491 ( -2.064 -0.778 0.000) 2.206 5.491 ( -2.064 0.778 0.000) 2.206 6.431 ( 0.182 -0.879 0.000) 0.898 6.431 ( 0.182 0.879 0.000) 0.898 6.435 ( 0.057 -0.562 0.000) 0.565 6.435 ( 0.057 0.562 0.000) 0.565 7.040 ( 0.507 -0.181 0.000) 0.538 7.040 ( 0.507 0.181 0.000) 0.538 7.065 ( -0.472 -0.201 0.000) 0.513 7.065 ( -0.472 0.201 0.000) 0.513 ======================= Grid point 34 (21/63) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( -2.047 -5.471 0.000) 5.841 1.430 ( 2.047 -5.471 0.000) 5.841 1.430 ( -2.047 5.471 0.000) 5.841 1.430 ( 2.047 5.471 0.000) 5.841 1.595 ( -4.623 -6.020 0.000) 7.590 1.595 ( 4.623 -6.020 0.000) 7.590 1.595 ( -4.623 6.020 0.000) 7.590 1.595 ( 4.623 6.020 0.000) 7.590 1.804 ( -0.341 -2.916 0.000) 2.935 1.804 ( 0.341 -2.916 0.000) 2.935 1.804 ( -0.341 2.916 0.000) 2.935 1.804 ( 0.341 2.916 0.000) 2.935 1.972 ( -3.025 -3.355 0.000) 4.518 1.972 ( 3.025 -3.355 0.000) 4.518 1.972 ( -3.025 3.356 0.000) 4.518 1.972 ( 3.025 3.356 0.000) 4.518 2.065 ( -1.950 -2.273 0.000) 2.995 2.065 ( 1.950 -2.273 0.000) 2.995 2.065 ( -1.950 2.273 0.000) 2.995 2.065 ( 1.950 2.273 0.000) 2.995 2.156 ( -6.456 -3.011 0.000) 7.123 2.156 ( -6.456 3.011 0.000) 7.123 2.156 ( 6.456 -3.011 0.000) 7.123 2.156 ( 6.456 3.011 0.000) 7.123 2.347 ( -0.532 -3.701 0.000) 3.739 2.347 ( 0.532 -3.701 0.000) 3.739 2.347 ( -0.532 3.701 0.000) 3.739 2.347 ( 0.532 3.701 0.000) 3.739 2.602 ( -0.238 -3.725 0.000) 3.733 2.602 ( 0.238 -3.725 0.000) 3.733 2.602 ( -0.238 3.725 0.000) 3.733 2.602 ( 0.238 3.725 0.000) 3.733 2.898 ( -0.489 -1.933 0.000) 1.994 2.898 ( 0.489 -1.933 0.000) 1.994 2.898 ( -0.489 1.933 0.000) 1.994 2.898 ( 0.489 1.933 0.000) 1.994 3.505 ( -2.571 -1.737 0.000) 3.103 3.505 ( 2.571 -1.737 0.000) 3.103 3.505 ( -2.571 1.737 0.000) 3.103 3.505 ( 2.571 1.737 0.000) 3.103 3.721 ( -0.422 -2.208 0.000) 2.247 3.721 ( 0.422 -2.208 0.000) 2.247 3.721 ( -0.422 2.208 0.000) 2.247 3.721 ( 0.422 2.208 0.000) 2.247 3.825 ( -0.176 -0.084 0.000) 0.195 3.825 ( -0.176 0.084 0.000) 0.195 3.825 ( 0.176 -0.084 0.000) 0.195 3.825 ( 0.176 0.084 0.000) 0.195 4.028 ( -2.875 -2.419 0.000) 3.757 4.028 ( 2.875 -2.419 0.000) 3.757 4.028 ( -2.875 2.419 0.000) 3.757 4.028 ( 2.875 2.419 0.000) 3.757 4.362 ( -0.329 -0.433 0.000) 0.544 4.362 ( 0.329 -0.433 0.000) 0.544 4.362 ( -0.329 0.433 0.000) 0.544 4.362 ( 0.329 0.433 0.000) 0.544 5.181 ( -0.716 -2.228 0.000) 2.341 5.181 ( 0.716 -2.228 0.000) 2.341 5.181 ( -0.716 2.228 0.000) 2.341 5.181 ( 0.716 2.228 0.000) 2.341 5.441 ( -2.651 -1.292 0.000) 2.949 5.441 ( -2.651 1.292 0.000) 2.949 5.441 ( 2.651 -1.292 0.000) 2.949 5.441 ( 2.651 1.292 0.000) 2.949 6.435 ( -0.109 -0.369 0.000) 0.385 6.435 ( 0.109 -0.369 0.000) 0.385 6.435 ( -0.109 0.369 0.000) 0.385 6.435 ( 0.109 0.369 0.000) 0.385 7.053 ( -0.695 -0.240 0.000) 0.735 7.053 ( -0.695 0.240 0.000) 0.735 7.053 ( 0.695 -0.240 0.000) 0.735 7.053 ( 0.695 0.240 0.000) 0.735 ======================= Grid point 65 (22/63) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( 0.000 0.000 16.445) 16.445 0.363 ( 0.000 0.000 18.617) 18.617 0.633 ( 0.000 0.000 31.842) 31.842 0.849 ( 0.000 0.000 -8.500) 8.500 1.009 ( 0.000 0.000 4.592) 4.592 1.066 ( 0.000 0.000 -16.314) 16.314 1.237 ( 0.000 0.000 6.054) 6.054 1.244 ( 0.000 0.000 -5.102) 5.102 1.401 ( 0.000 0.000 0.021) 0.021 1.410 ( 0.000 0.000 -0.207) 0.207 1.417 ( 0.000 0.000 1.152) 1.152 1.431 ( 0.000 0.000 1.046) 1.046 1.469 ( 0.000 0.000 -0.637) 0.637 1.611 ( 0.000 0.000 -5.625) 5.625 1.621 ( 0.000 0.000 0.878) 0.878 1.695 ( 0.000 0.000 7.266) 7.266 1.753 ( 0.000 0.000 -20.655) 20.655 1.816 ( 0.000 0.000 2.087) 2.087 1.881 ( 0.000 0.000 -0.813) 0.813 1.887 ( 0.000 0.000 -0.042) 0.042 1.935 ( 0.000 0.000 0.074) 0.074 1.942 ( 0.000 0.000 -0.542) 0.542 2.044 ( 0.000 0.000 -4.412) 4.412 2.062 ( 0.000 0.000 1.369) 1.369 2.079 ( 0.000 0.000 -3.848) 3.848 2.122 ( 0.000 0.000 -1.054) 1.054 2.322 ( 0.000 0.000 6.273) 6.273 2.325 ( 0.000 0.000 0.872) 0.872 2.347 ( 0.000 0.000 0.934) 0.934 2.536 ( 0.000 0.000 1.620) 1.620 2.568 ( 0.000 0.000 1.659) 1.659 2.619 ( 0.000 0.000 -3.958) 3.958 2.678 ( 0.000 0.000 9.241) 9.241 2.809 ( 0.000 0.000 -2.969) 2.969 2.905 ( 0.000 0.000 -0.901) 0.901 2.963 ( 0.000 0.000 0.466) 0.466 3.155 ( 0.000 0.000 2.189) 2.189 3.232 ( 0.000 0.000 0.360) 0.360 3.259 ( 0.000 0.000 -0.538) 0.538 3.262 ( 0.000 0.000 -1.951) 1.951 3.390 ( 0.000 0.000 0.897) 0.897 3.434 ( 0.000 0.000 -0.881) 0.881 3.497 ( 0.000 0.000 0.520) 0.520 3.521 ( 0.000 0.000 -0.453) 0.453 3.564 ( 0.000 0.000 1.973) 1.973 3.685 ( 0.000 0.000 -3.206) 3.206 3.697 ( 0.000 0.000 3.543) 3.543 3.785 ( 0.000 0.000 -0.398) 0.398 3.959 ( 0.000 0.000 2.954) 2.954 4.237 ( 0.000 0.000 -1.659) 1.659 4.255 ( 0.000 0.000 -7.725) 7.725 4.274 ( 0.000 0.000 -0.286) 0.286 4.472 ( 0.000 0.000 1.074) 1.074 4.581 ( 0.000 0.000 -4.292) 4.292 4.634 ( 0.000 0.000 7.197) 7.197 4.776 ( 0.000 0.000 2.959) 2.959 4.826 ( 0.000 0.000 -2.582) 2.582 4.851 ( 0.000 0.000 -0.807) 0.807 4.958 ( 0.000 0.000 4.307) 4.307 5.118 ( 0.000 0.000 -2.544) 2.544 5.155 ( 0.000 0.000 0.320) 0.320 5.166 ( 0.000 0.000 0.406) 0.406 5.171 ( 0.000 0.000 -0.306) 0.306 5.185 ( 0.000 0.000 -0.384) 0.384 6.582 ( 0.000 0.000 0.469) 0.469 6.608 ( 0.000 0.000 -0.600) 0.600 6.692 ( 0.000 0.000 0.207) 0.207 6.709 ( 0.000 0.000 -0.514) 0.514 6.967 ( 0.000 0.000 0.415) 0.415 6.981 ( 0.000 0.000 0.229) 0.229 7.023 ( 0.000 0.000 0.778) 0.778 7.089 ( 0.000 0.000 -1.514) 1.514 ======================= Grid point 66 (23/63) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 10.626 0.000 11.661) 15.776 0.515 ( 12.905 0.000 12.065) 17.667 0.896 ( 1.717 0.000 -5.338) 5.608 0.897 ( 20.718 0.000 20.137) 28.891 0.913 ( -5.790 0.000 2.641) 6.363 1.054 ( -5.128 0.000 -5.162) 7.276 1.113 ( -4.247 0.000 -2.459) 4.907 1.170 ( -6.370 0.000 -5.644) 8.510 1.386 ( -7.638 0.000 -7.080) 10.415 1.416 ( 1.060 0.000 0.431) 1.144 1.426 ( 0.682 0.000 0.375) 0.778 1.434 ( 0.581 0.000 0.418) 0.715 1.466 ( -0.365 0.000 -0.559) 0.668 1.519 ( 1.114 0.000 5.803) 5.909 1.696 ( -1.246 0.000 2.189) 2.519 1.729 ( 2.478 0.000 -1.387) 2.840 1.778 ( -3.059 0.000 -2.671) 4.062 1.847 ( 3.628 0.000 -6.489) 7.434 1.864 ( 4.187 0.000 1.728) 4.529 1.899 ( -8.231 0.000 -0.674) 8.258 1.922 ( 3.770 0.000 -0.797) 3.853 1.951 ( 2.168 0.000 0.823) 2.319 2.034 ( -2.763 0.000 1.361) 3.079 2.039 ( 0.626 0.000 -5.802) 5.835 2.091 ( -2.963 0.000 -0.988) 3.123 2.118 ( 5.175 0.000 -4.966) 7.173 2.279 ( -2.772 0.000 1.381) 3.097 2.323 ( 0.241 0.000 2.270) 2.283 2.376 ( 0.316 0.000 1.107) 1.151 2.422 ( -9.459 0.000 -2.899) 9.893 2.569 ( 2.224 0.000 -0.506) 2.281 2.633 ( 0.261 0.000 -0.113) 0.284 2.746 ( 2.275 0.000 4.078) 4.669 2.842 ( 1.263 0.000 -1.846) 2.236 2.854 ( -0.863 0.000 2.996) 3.117 2.949 ( -1.296 0.000 1.560) 2.028 3.162 ( 0.730 0.000 2.027) 2.155 3.214 ( -1.483 0.000 0.875) 1.722 3.259 ( 0.038 0.000 -0.877) 0.877 3.261 ( -0.051 0.000 -1.821) 1.822 3.415 ( 2.168 0.000 0.540) 2.234 3.445 ( 0.987 0.000 -0.636) 1.174 3.488 ( -0.907 0.000 0.397) 0.990 3.506 ( -1.380 0.000 -0.368) 1.429 3.577 ( 1.556 0.000 1.955) 2.498 3.668 ( -1.670 0.000 0.591) 1.771 3.715 ( 1.660 0.000 -0.581) 1.759 3.779 ( -0.613 0.000 -0.733) 0.955 3.947 ( -0.434 0.000 4.544) 4.564 4.089 ( -8.561 0.000 9.483) 12.776 4.271 ( 2.586 0.000 -6.766) 7.243 4.312 ( 2.333 0.000 -2.972) 3.779 4.511 ( 2.386 0.000 -0.311) 2.407 4.586 ( 0.177 0.000 -3.535) 3.539 4.625 ( 0.103 0.000 3.539) 3.541 4.722 ( -4.668 0.000 0.622) 4.709 4.809 ( 1.077 0.000 2.396) 2.627 4.856 ( 0.378 0.000 0.256) 0.457 4.962 ( 0.018 0.000 2.105) 2.105 5.061 ( -4.101 0.000 -0.944) 4.208 5.157 ( 0.149 0.000 0.334) 0.366 5.164 ( -0.151 0.000 0.393) 0.421 5.173 ( 0.212 0.000 -0.318) 0.382 5.183 ( -0.200 0.000 -0.374) 0.424 6.588 ( 2.237 0.000 1.538) 2.715 6.667 ( -1.137 0.000 -0.800) 1.390 6.732 ( 2.839 0.000 -0.849) 2.963 6.797 ( 4.802 0.000 -6.708) 8.250 6.972 ( 1.166 0.000 0.081) 1.168 6.989 ( 0.678 0.000 -0.203) 0.708 7.016 ( -0.589 0.000 0.557) 0.810 7.067 ( -1.737 0.000 -0.950) 1.980 ======================= Grid point 67 (24/63) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( -11.999 0.000 7.265) 14.027 0.692 ( 11.999 0.000 7.265) 14.027 0.802 ( -14.619 0.000 6.800) 16.123 0.802 ( 14.619 0.000 6.800) 16.123 1.027 ( -7.308 0.000 -6.683) 9.903 1.027 ( 7.308 0.000 -6.683) 9.903 1.163 ( -4.313 0.000 -6.053) 7.432 1.163 ( 4.313 0.000 -6.053) 7.432 1.397 ( -15.436 0.000 5.145) 16.271 1.397 ( 15.436 0.000 5.145) 16.271 1.428 ( -0.195 0.000 0.794) 0.818 1.428 ( 0.195 0.000 0.794) 0.818 1.453 ( -0.892 0.000 -0.348) 0.958 1.453 ( 0.892 0.000 -0.348) 0.958 1.686 ( -5.120 0.000 6.411) 8.205 1.686 ( 5.120 0.000 6.411) 8.205 1.764 ( -1.434 0.000 -0.848) 1.666 1.764 ( 1.434 0.000 -0.848) 1.666 1.942 ( -4.093 0.000 -3.225) 5.210 1.942 ( 4.093 0.000 -3.225) 5.210 1.957 ( -4.586 0.000 1.400) 4.795 1.957 ( 4.586 0.000 1.400) 4.795 2.012 ( -4.639 0.000 -0.846) 4.715 2.012 ( 4.639 0.000 -0.846) 4.715 2.159 ( -8.507 0.000 -6.684) 10.819 2.159 ( 8.507 0.000 -6.684) 10.819 2.245 ( -5.696 0.000 -7.076) 9.084 2.245 ( 5.696 0.000 -7.076) 9.084 2.355 ( -2.053 0.000 4.830) 5.248 2.355 ( 2.053 0.000 4.830) 5.248 2.610 ( -1.925 0.000 -1.716) 2.579 2.610 ( 1.925 0.000 -1.716) 2.579 2.796 ( -2.926 0.000 3.795) 4.792 2.796 ( 2.926 0.000 3.795) 4.792 2.911 ( -2.624 0.000 1.140) 2.861 2.911 ( 2.624 0.000 1.140) 2.861 3.184 ( -1.362 0.000 1.565) 2.074 3.184 ( 1.362 0.000 1.565) 2.074 3.260 ( -0.056 0.000 -1.427) 1.429 3.260 ( 0.056 0.000 -1.427) 1.429 3.460 ( -1.855 0.000 0.165) 1.862 3.460 ( 1.855 0.000 0.165) 1.862 3.472 ( -1.663 0.000 -0.235) 1.680 3.472 ( 1.663 0.000 -0.235) 1.680 3.622 ( -2.605 0.000 1.537) 3.025 3.622 ( 2.605 0.000 1.537) 3.025 3.754 ( -1.869 0.000 -1.457) 2.369 3.754 ( 1.869 0.000 -1.457) 2.369 3.972 ( -3.360 0.000 7.628) 8.336 3.972 ( 3.360 0.000 7.628) 8.336 4.323 ( -1.602 0.000 -5.221) 5.461 4.323 ( 1.602 0.000 -5.221) 5.461 4.565 ( -2.794 0.000 -2.349) 3.651 4.565 ( 2.794 0.000 -2.349) 3.651 4.639 ( -1.761 0.000 0.875) 1.966 4.639 ( 1.761 0.000 0.875) 1.966 4.854 ( -1.321 0.000 3.746) 3.972 4.854 ( 1.321 0.000 3.746) 3.972 4.980 ( -2.879 0.000 -0.957) 3.034 4.980 ( 2.879 0.000 -0.957) 3.034 5.160 ( -0.212 0.000 0.365) 0.422 5.160 ( 0.212 0.000 0.365) 0.422 5.178 ( -0.291 0.000 -0.347) 0.453 5.178 ( 0.291 0.000 -0.347) 0.453 6.634 ( -2.040 0.000 0.621) 2.133 6.634 ( 2.040 0.000 0.621) 2.133 6.796 ( -2.876 0.000 -1.896) 3.444 6.796 ( 2.876 0.000 -1.896) 3.444 6.996 ( -0.673 0.000 -0.191) 0.700 6.996 ( 0.673 0.000 -0.191) 0.700 7.027 ( -2.162 0.000 -1.154) 2.451 7.027 ( 2.162 0.000 -1.154) 2.451 ======================= Grid point 70 (25/63) ======================= q-point: ( 0.00 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 0.000 10.400 11.153) 15.250 0.473 ( 0.000 9.630 12.958) 16.144 0.875 ( 0.000 20.759 18.878) 28.060 0.899 ( 0.000 3.841 -6.537) 7.582 1.061 ( 0.000 0.528 -14.130) 14.140 1.168 ( 0.000 10.887 3.194) 11.346 1.261 ( 0.000 1.319 -3.274) 3.530 1.297 ( 0.000 8.044 6.298) 10.216 1.403 ( 0.000 1.050 0.051) 1.051 1.464 ( 0.000 4.737 1.257) 4.900 1.476 ( 0.000 5.176 0.084) 5.177 1.506 ( 0.000 5.620 -1.192) 5.745 1.572 ( 0.000 8.672 -1.677) 8.833 1.650 ( 0.000 3.154 -0.048) 3.154 1.682 ( 0.000 -0.192 -6.668) 6.671 1.688 ( 0.000 5.433 -4.669) 7.163 1.717 ( 0.000 2.534 5.930) 6.449 1.860 ( 0.000 0.397 -0.533) 0.665 1.871 ( 0.000 -0.088 -1.267) 1.270 1.945 ( 0.000 1.687 2.125) 2.713 1.998 ( 0.000 8.848 -7.580) 11.651 2.001 ( 0.000 2.476 -1.219) 2.760 2.060 ( 0.000 1.287 -1.016) 1.640 2.065 ( 0.000 2.955 -2.664) 3.978 2.104 ( 0.000 3.853 -3.779) 5.396 2.156 ( 0.000 2.157 -2.418) 3.241 2.325 ( 0.000 0.268 1.739) 1.760 2.337 ( 0.000 0.115 4.917) 4.918 2.350 ( 0.000 1.683 2.565) 3.068 2.511 ( 0.000 -1.924 1.700) 2.567 2.546 ( 0.000 -1.855 1.756) 2.554 2.595 ( 0.000 -1.450 -1.840) 2.343 2.666 ( 0.000 -0.276 7.050) 7.056 2.744 ( 0.000 -5.480 -2.270) 5.932 2.862 ( 0.000 -5.933 2.460) 6.423 2.865 ( 0.000 -3.510 -1.207) 3.712 3.251 ( 0.000 8.275 2.492) 8.642 3.304 ( 0.000 5.907 0.021) 5.907 3.317 ( 0.000 5.128 -0.424) 5.145 3.365 ( 0.000 8.388 -2.062) 8.637 3.436 ( 0.000 -3.909 0.719) 3.975 3.454 ( 0.000 -1.351 -0.059) 1.352 3.488 ( 0.000 6.940 2.576) 7.403 3.654 ( 0.000 3.193 -0.977) 3.340 3.674 ( 0.000 4.994 1.409) 5.189 3.733 ( 0.000 7.517 -5.238) 9.162 3.742 ( 0.000 3.358 -2.294) 4.067 3.788 ( 0.000 1.235 -0.417) 1.304 3.920 ( 0.000 -3.064 2.076) 3.701 4.174 ( 0.000 -6.545 -9.735) 11.731 4.236 ( 0.000 -0.634 0.954) 1.145 4.268 ( 0.000 -0.577 -0.386) 0.694 4.443 ( 0.000 -2.366 0.632) 2.449 4.524 ( 0.000 -7.436 -0.643) 7.464 4.591 ( 0.000 -2.001 3.871) 4.357 4.640 ( 0.000 -12.579 5.972) 13.924 4.714 ( 0.000 -4.875 1.006) 4.978 4.786 ( 0.000 -2.810 -2.547) 3.793 4.815 ( 0.000 -6.628 2.698) 7.156 4.865 ( 0.000 -0.815 0.164) 0.831 5.267 ( 0.000 8.935 0.627) 8.957 5.302 ( 0.000 9.813 -1.069) 9.871 5.364 ( 0.000 11.528 2.652) 11.829 5.584 ( 0.000 11.808 -10.369) 15.715 6.566 ( 0.000 -2.673 1.234) 2.944 6.567 ( 0.000 -1.397 0.280) 1.425 6.676 ( 0.000 -1.484 0.173) 1.494 6.691 ( 0.000 -1.666 -0.469) 1.731 6.963 ( 0.000 -0.290 0.315) 0.428 6.973 ( 0.000 -0.661 0.211) 0.694 7.018 ( 0.000 -0.402 0.759) 0.859 7.057 ( 0.000 -1.840 0.211) 1.852 ======================= Grid point 71 (26/63) ======================= q-point: ( 0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 10.121 8.801 6.765) 15.022 0.661 ( 12.101 9.866 8.552) 17.802 0.912 ( 0.768 1.994 -4.145) 4.664 0.986 ( 3.846 10.473 6.922) 13.130 1.084 ( 2.019 4.042 -2.664) 5.245 1.092 ( -1.118 11.358 2.309) 11.644 1.170 ( -5.547 5.471 1.820) 8.001 1.212 ( -5.549 4.094 -2.095) 7.207 1.411 ( -4.948 4.174 -3.133) 7.192 1.463 ( 1.753 4.742 1.767) 5.356 1.497 ( 1.350 4.511 2.898) 5.529 1.528 ( -1.637 6.510 -1.115) 6.804 1.535 ( 0.537 8.368 -1.674) 8.551 1.587 ( 0.908 6.973 1.701) 7.235 1.724 ( 4.420 -3.204 -1.504) 5.663 1.765 ( 2.932 4.266 -0.986) 5.270 1.780 ( 0.516 4.717 -1.217) 4.898 1.818 ( -2.882 2.234 1.829) 4.079 1.878 ( -0.276 -0.913 -1.598) 1.861 1.907 ( -4.415 0.621 0.068) 4.459 1.947 ( -1.889 3.518 -1.871) 4.409 2.011 ( -0.880 -1.599 -3.421) 3.878 2.038 ( -1.254 3.828 -0.971) 4.144 2.088 ( 2.756 5.085 -1.694) 6.027 2.111 ( -3.696 1.454 -2.708) 4.807 2.170 ( 5.751 5.735 -5.160) 9.623 2.273 ( -3.383 -0.168 2.737) 4.355 2.330 ( 0.284 0.698 2.436) 2.550 2.362 ( 0.156 -0.441 2.522) 2.565 2.443 ( -6.913 2.280 -2.539) 7.709 2.541 ( 2.245 -2.018 0.131) 3.021 2.624 ( 0.018 -0.548 -0.878) 1.035 2.706 ( 2.548 -3.131 4.229) 5.846 2.783 ( 3.076 -4.918 -1.040) 5.893 2.814 ( -1.645 -3.261 2.923) 4.678 2.884 ( -0.389 -5.054 1.189) 5.207 3.254 ( 0.330 7.875 2.313) 8.214 3.291 ( -1.152 6.440 0.854) 6.598 3.329 ( 0.919 4.958 -0.489) 5.066 3.360 ( -0.480 7.279 -1.694) 7.489 3.450 ( 1.441 -2.758 0.680) 3.185 3.473 ( 1.662 0.777 -0.369) 1.872 3.491 ( 0.161 5.137 1.561) 5.371 3.620 ( -4.221 7.064 -3.606) 8.985 3.665 ( -0.309 6.027 0.735) 6.080 3.692 ( -2.138 4.232 -0.167) 4.745 3.749 ( 0.836 1.996 -1.134) 2.443 3.785 ( -0.315 1.361 -0.563) 1.507 3.915 ( -0.025 -2.265 3.208) 3.927 4.064 ( -8.815 -1.578 6.129) 10.852 4.224 ( 3.299 -4.285 -6.492) 8.449 4.295 ( 1.603 -1.319 -2.050) 2.918 4.477 ( 1.370 -3.033 0.913) 3.452 4.542 ( 1.114 -6.340 -2.064) 6.760 4.581 ( 0.237 -2.125 1.404) 2.558 4.631 ( -3.611 -6.335 -0.329) 7.299 4.737 ( 2.073 -6.712 1.445) 7.172 4.790 ( 2.264 -8.419 1.192) 8.799 4.838 ( 0.404 -2.794 0.534) 2.873 4.869 ( -0.110 -3.021 0.855) 3.141 5.275 ( 0.882 9.311 0.609) 9.373 5.305 ( 0.239 10.134 -0.745) 10.164 5.351 ( -0.933 11.202 1.697) 11.368 5.460 ( -7.615 12.993 -3.379) 15.435 6.573 ( 2.150 -1.406 1.274) 2.867 6.643 ( -0.184 -2.358 -1.162) 2.635 6.707 ( 2.659 -2.526 -0.986) 3.798 6.731 ( 4.257 -4.571 -2.330) 6.667 6.964 ( 0.651 -0.532 0.506) 0.981 6.983 ( 0.741 -0.469 -0.250) 0.912 7.010 ( -0.621 -0.409 0.581) 0.944 7.044 ( -1.221 -1.549 -0.123) 1.976 ======================= Grid point 72 (27/63) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( -10.333 6.099 3.663) 12.545 0.778 ( 10.333 6.099 3.663) 12.545 0.899 ( -8.388 9.168 6.396) 13.976 0.899 ( 8.388 9.168 6.396) 13.976 1.061 ( -3.388 3.196 -6.205) 7.758 1.061 ( 3.388 3.196 -6.205) 7.758 1.204 ( -4.100 4.139 -4.195) 7.179 1.204 ( 4.100 4.139 -4.195) 7.179 1.439 ( -7.818 5.932 4.587) 10.833 1.439 ( 7.818 5.932 4.587) 10.833 1.527 ( -1.079 8.565 -0.018) 8.633 1.527 ( 1.079 8.565 -0.018) 8.633 1.553 ( -5.088 7.829 1.183) 9.411 1.553 ( 5.088 7.829 1.183) 9.411 1.713 ( -2.996 2.571 5.964) 7.152 1.713 ( 2.996 2.571 5.964) 7.152 1.812 ( -1.071 4.409 -2.693) 5.276 1.812 ( 1.071 4.409 -2.693) 5.276 1.863 ( -3.976 -3.343 0.994) 5.289 1.863 ( 3.976 -3.343 0.994) 5.289 1.975 ( -1.597 -1.575 -3.128) 3.849 1.975 ( 1.597 -1.575 -3.128) 3.849 2.039 ( -2.966 2.716 -3.201) 5.140 2.039 ( 2.966 2.716 -3.201) 5.140 2.193 ( -5.201 2.383 -2.384) 6.198 2.193 ( 5.201 2.383 -2.384) 6.198 2.296 ( -6.745 5.429 -5.663) 10.345 2.296 ( 6.745 5.429 -5.663) 10.345 2.348 ( -1.269 -0.202 4.033) 4.233 2.348 ( 1.269 -0.202 4.033) 4.233 2.590 ( -2.523 -1.535 -1.487) 3.307 2.590 ( 2.523 -1.535 -1.487) 3.307 2.766 ( -2.918 -2.590 3.301) 5.111 2.766 ( 2.918 -2.590 3.301) 5.111 2.853 ( -2.598 -4.988 1.411) 5.799 2.853 ( 2.598 -4.988 1.411) 5.799 3.267 ( -1.026 7.174 1.812) 7.470 3.267 ( 1.026 7.174 1.812) 7.470 3.347 ( -0.807 5.476 -0.886) 5.606 3.347 ( 0.807 5.476 -0.886) 5.606 3.480 ( -1.107 1.165 0.649) 1.733 3.480 ( 1.107 1.165 0.649) 1.733 3.529 ( -3.833 5.270 -1.721) 6.739 3.529 ( 3.833 5.270 -1.721) 6.739 3.667 ( -0.555 4.542 0.892) 4.662 3.667 ( 0.555 4.542 0.892) 4.662 3.771 ( -1.110 1.285 -0.754) 1.858 3.771 ( 1.110 1.285 -0.754) 1.858 3.943 ( -3.381 -1.759 5.840) 6.974 3.943 ( 3.381 -1.759 5.840) 6.974 4.292 ( -2.445 -3.150 -5.794) 7.034 4.292 ( 2.445 -3.150 -5.794) 7.034 4.512 ( -2.745 -5.143 0.955) 5.908 4.512 ( 2.745 -5.143 0.955) 5.908 4.592 ( -0.437 -2.646 -1.474) 3.061 4.592 ( 0.437 -2.646 -1.474) 3.061 4.792 ( -2.449 -8.090 2.278) 8.754 4.792 ( 2.449 -8.090 2.278) 8.754 4.851 ( -1.320 -2.924 0.060) 3.209 4.851 ( 1.320 -2.924 0.060) 3.209 5.299 ( -1.147 10.221 0.410) 10.293 5.299 ( 1.147 10.221 0.410) 10.293 5.358 ( -2.500 11.392 -0.370) 11.669 5.358 ( 2.500 11.392 -0.370) 11.669 6.617 ( -1.902 -1.601 0.490) 2.534 6.617 ( 1.902 -1.601 0.490) 2.534 6.755 ( -1.631 -3.793 -1.608) 4.431 6.755 ( 1.631 -3.793 -1.608) 4.431 6.988 ( -0.951 -0.730 -0.094) 1.203 6.988 ( 0.951 -0.730 -0.094) 1.203 7.013 ( -1.562 -0.927 -0.350) 1.850 7.013 ( 1.562 -0.927 -0.350) 1.850 ======================= Grid point 75 (28/63) ======================= q-point: ( 0.00 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 0.000 12.267 6.662) 13.959 0.720 ( 0.000 15.002 1.405) 15.068 0.980 ( 0.000 4.285 -4.851) 6.473 1.107 ( 0.000 4.272 -10.730) 11.549 1.273 ( 0.000 0.019 1.349) 1.349 1.306 ( 0.000 18.202 6.380) 19.288 1.356 ( 0.000 9.984 3.642) 10.628 1.447 ( 0.000 3.307 1.569) 3.660 1.534 ( 0.000 2.956 -2.527) 3.889 1.535 ( 0.000 11.661 3.028) 12.048 1.565 ( 0.000 3.317 1.007) 3.466 1.675 ( 0.000 9.128 -1.679) 9.281 1.733 ( 0.000 3.386 2.655) 4.303 1.735 ( 0.000 5.482 1.178) 5.608 1.777 ( 0.000 10.407 -1.075) 10.463 1.798 ( 0.000 5.505 -0.306) 5.513 1.801 ( 0.000 5.846 -3.453) 6.790 1.894 ( 0.000 2.365 -0.682) 2.462 1.928 ( 0.000 5.336 -0.167) 5.339 1.957 ( 0.000 -0.051 3.373) 3.374 2.005 ( 0.000 1.114 -0.350) 1.167 2.086 ( 0.000 -0.347 -1.195) 1.244 2.135 ( 0.000 3.420 -4.619) 5.747 2.149 ( 0.000 4.620 0.814) 4.691 2.190 ( 0.000 1.332 -3.729) 3.960 2.286 ( 0.000 9.913 -7.144) 12.219 2.338 ( 0.000 1.052 1.757) 2.048 2.355 ( 0.000 5.617 -0.675) 5.657 2.415 ( 0.000 3.970 3.267) 5.141 2.469 ( 0.000 -2.017 2.847) 3.489 2.515 ( 0.000 -0.661 1.275) 1.436 2.572 ( 0.000 -0.879 1.381) 1.637 2.622 ( 0.000 -6.001 -0.853) 6.061 2.693 ( 0.000 2.753 2.577) 3.771 2.751 ( 0.000 -4.535 1.776) 4.870 2.789 ( 0.000 -3.400 -1.254) 3.624 3.363 ( 0.000 -1.669 0.342) 1.704 3.390 ( 0.000 0.190 -0.228) 0.296 3.436 ( 0.000 4.605 0.672) 4.653 3.436 ( 0.000 7.722 0.587) 7.744 3.457 ( 0.000 5.294 0.247) 5.300 3.543 ( 0.000 7.718 -2.594) 8.142 3.645 ( 0.000 0.243 3.851) 3.859 3.659 ( 0.000 7.802 4.028) 8.780 3.750 ( 0.000 -0.932 0.053) 0.933 3.778 ( 0.000 0.450 -1.171) 1.254 3.797 ( 0.000 2.713 0.498) 2.758 3.866 ( 0.000 -1.514 2.822) 3.202 3.869 ( 0.000 4.778 -1.719) 5.078 4.040 ( 0.000 -5.442 -7.567) 9.321 4.216 ( 0.000 -2.153 0.371) 2.184 4.257 ( 0.000 -0.304 -0.734) 0.794 4.327 ( 0.000 -9.365 2.484) 9.689 4.404 ( 0.000 -1.771 -1.997) 2.669 4.496 ( 0.000 -4.214 -0.579) 4.254 4.543 ( 0.000 -3.765 -1.621) 4.099 4.664 ( 0.000 0.763 1.327) 1.531 4.735 ( 0.000 -1.438 4.343) 4.574 4.752 ( 0.000 -0.045 -1.891) 1.892 4.871 ( 0.000 1.531 -1.995) 2.515 5.447 ( 0.000 7.857 0.757) 7.893 5.490 ( 0.000 7.655 -1.216) 7.751 5.562 ( 0.000 7.708 2.510) 8.107 5.722 ( 0.000 3.530 -5.104) 6.205 6.518 ( 0.000 -2.239 0.849) 2.395 6.531 ( 0.000 -2.117 -0.005) 2.117 6.635 ( 0.000 -2.561 0.109) 2.563 6.645 ( 0.000 -2.794 -0.349) 2.816 6.961 ( 0.000 0.200 0.133) 0.240 6.963 ( 0.000 -0.078 0.164) 0.182 7.014 ( 0.000 0.207 0.635) 0.668 7.031 ( 0.000 -0.683 0.390) 0.786 ======================= Grid point 76 (29/63) ======================= q-point: ( 0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 6.246 13.221 1.233) 14.674 0.840 ( 11.243 9.201 5.164) 15.418 0.995 ( 1.449 6.018 -1.756) 6.435 1.109 ( -2.516 3.590 -4.170) 6.051 1.197 ( -2.525 3.850 -3.561) 5.821 1.284 ( -5.699 8.112 -2.104) 10.135 1.336 ( -6.515 7.215 1.117) 9.785 1.399 ( 4.450 14.880 5.699) 16.543 1.534 ( -3.515 7.340 0.065) 8.138 1.567 ( 3.557 2.773 3.414) 5.657 1.620 ( 1.720 8.768 3.689) 9.667 1.662 ( 1.940 2.000 -0.363) 2.810 1.670 ( 2.874 5.972 -3.122) 7.326 1.763 ( -0.695 9.356 -0.411) 9.391 1.766 ( -0.402 9.106 -0.438) 9.126 1.836 ( -0.919 0.002 -2.832) 2.978 1.869 ( 0.871 3.877 0.082) 3.975 1.880 ( 3.204 6.164 2.271) 7.309 1.909 ( -2.597 2.084 2.474) 4.149 1.947 ( -0.270 2.945 -1.770) 3.447 2.001 ( -1.035 3.510 -0.267) 3.669 2.044 ( -2.584 2.782 -2.381) 4.481 2.075 ( -6.474 1.181 -1.135) 6.678 2.125 ( -3.777 3.015 -4.294) 6.465 2.196 ( 2.887 3.810 0.999) 4.884 2.292 ( -2.057 2.109 3.855) 4.852 2.345 ( 1.913 3.561 -0.724) 4.107 2.360 ( 2.419 8.542 -5.150) 10.264 2.376 ( -1.772 2.404 2.860) 4.135 2.495 ( 1.265 -0.048 1.367) 1.863 2.508 ( -0.151 1.450 -2.077) 2.538 2.611 ( 0.459 -1.718 -3.232) 3.689 2.642 ( 1.866 -2.841 3.334) 4.762 2.694 ( 1.335 -2.087 0.890) 2.633 2.749 ( -0.234 -2.643 2.371) 3.558 2.780 ( -1.119 -4.525 0.472) 4.685 3.376 ( 1.139 0.042 0.616) 1.296 3.401 ( 0.803 0.760 -0.142) 1.115 3.422 ( -0.937 4.464 0.830) 4.636 3.432 ( -0.466 5.442 0.563) 5.491 3.471 ( 1.496 5.557 1.056) 5.851 3.560 ( 1.472 6.000 -2.152) 6.542 3.612 ( -2.368 5.906 2.911) 6.997 3.675 ( 0.302 2.430 2.005) 3.165 3.740 ( -0.322 -1.452 0.842) 1.709 3.765 ( -0.626 2.969 -0.804) 3.139 3.784 ( -1.016 2.267 1.130) 2.729 3.825 ( -2.035 1.364 1.634) 2.944 3.907 ( 1.934 2.556 -0.581) 3.258 4.040 ( -2.388 -2.043 -4.920) 5.839 4.159 ( -1.119 -0.861 -1.210) 1.859 4.249 ( -1.043 -4.248 -2.693) 5.137 4.364 ( 2.882 -6.381 2.738) 7.518 4.426 ( 0.809 -3.248 0.060) 3.348 4.521 ( 1.517 -4.236 -2.644) 5.219 4.535 ( -0.633 -4.104 -2.249) 4.722 4.655 ( 0.022 0.263 2.156) 2.173 4.700 ( -1.383 -1.386 2.108) 2.877 4.797 ( 1.943 -0.508 0.107) 2.011 4.857 ( -1.310 0.982 -1.114) 1.980 5.460 ( 1.319 7.927 0.799) 8.076 5.500 ( 0.945 7.988 -0.974) 8.102 5.545 ( -1.416 7.597 1.799) 7.934 5.645 ( -5.778 5.842 -2.631) 8.628 6.536 ( 1.881 -2.166 0.792) 2.976 6.580 ( 1.957 -3.468 -1.072) 4.124 6.639 ( 1.069 -3.514 -0.051) 3.674 6.655 ( 0.839 -3.515 -0.491) 3.647 6.959 ( 0.398 0.169 0.553) 0.702 6.977 ( 0.857 0.084 -0.306) 0.914 7.006 ( -0.769 0.108 0.584) 0.972 7.022 ( -0.843 -0.496 0.175) 0.993 ======================= Grid point 77 (30/63) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -7.575 8.812 2.652) 11.919 0.936 ( 7.575 8.812 2.652) 11.919 1.050 ( -7.086 6.361 4.354) 10.470 1.050 ( 7.086 6.361 4.354) 10.470 1.161 ( -3.938 5.928 -5.964) 9.286 1.161 ( 3.938 5.928 -5.964) 9.286 1.334 ( -5.657 8.263 -4.407) 10.942 1.334 ( 5.657 8.263 -4.407) 10.942 1.601 ( -2.431 7.855 3.499) 8.936 1.601 ( 2.431 7.855 3.499) 8.936 1.694 ( -6.915 3.259 2.244) 7.967 1.694 ( 6.915 3.259 2.244) 7.967 1.719 ( -1.380 8.023 0.861) 8.186 1.719 ( 1.380 8.023 0.861) 8.186 1.783 ( -3.286 5.569 -0.922) 6.532 1.783 ( 3.286 5.569 -0.922) 6.532 1.838 ( -2.046 3.559 2.761) 4.948 1.838 ( 2.046 3.559 2.761) 4.948 1.936 ( -1.224 4.828 -0.968) 5.074 1.936 ( 1.224 4.828 -0.968) 5.074 1.973 ( -0.642 4.027 -1.455) 4.329 1.973 ( 0.642 4.027 -1.455) 4.329 2.069 ( -1.703 0.360 -4.303) 4.642 2.069 ( 1.703 0.360 -4.303) 4.642 2.250 ( -2.252 3.208 2.110) 4.451 2.250 ( 2.252 3.208 2.110) 4.451 2.356 ( -0.503 1.555 3.744) 4.085 2.356 ( 0.503 1.555 3.744) 4.085 2.444 ( -4.200 7.911 -5.854) 10.700 2.444 ( 4.200 7.911 -5.854) 10.700 2.561 ( -3.406 -1.008 -0.971) 3.682 2.561 ( 3.406 -1.008 -0.971) 3.682 2.708 ( -2.476 -3.085 0.825) 4.041 2.708 ( 2.476 -3.085 0.825) 4.041 2.747 ( -1.652 -4.402 2.324) 5.245 2.747 ( 1.652 -4.402 2.324) 5.245 3.400 ( -1.103 3.271 0.986) 3.590 3.400 ( 1.103 3.271 0.986) 3.590 3.419 ( -0.755 2.633 0.252) 2.751 3.419 ( 0.755 2.633 0.252) 2.751 3.524 ( -3.553 4.303 1.961) 5.915 3.524 ( 3.553 4.303 1.961) 5.915 3.638 ( -3.379 4.976 -1.770) 6.270 3.638 ( 3.379 4.976 -1.770) 6.270 3.755 ( -1.297 -0.360 1.164) 1.780 3.755 ( 1.297 -0.360 1.164) 1.780 3.784 ( -1.787 3.509 2.066) 4.447 3.784 ( 1.787 3.509 2.066) 4.447 3.959 ( -3.618 2.824 -0.787) 4.657 3.959 ( 3.618 2.824 -0.787) 4.657 4.203 ( -3.322 -5.013 -4.715) 7.642 4.203 ( 3.322 -5.013 -4.715) 7.642 4.414 ( -1.850 -3.847 2.287) 4.843 4.414 ( 1.850 -3.847 2.287) 4.843 4.533 ( -0.214 -3.889 -2.960) 4.892 4.533 ( 0.214 -3.889 -2.960) 4.892 4.674 ( -1.377 -1.805 1.990) 3.019 4.674 ( 1.377 -1.805 1.990) 3.019 4.828 ( -1.441 0.189 -0.035) 1.454 4.828 ( 1.441 0.189 -0.035) 1.454 5.497 ( -1.944 8.218 0.818) 8.484 5.497 ( 1.944 8.218 0.818) 8.484 5.550 ( -3.037 7.281 -0.737) 7.923 5.550 ( 3.037 7.281 -0.737) 7.923 6.574 ( -1.568 -2.484 0.270) 2.950 6.574 ( 1.568 -2.484 0.270) 2.950 6.664 ( -0.454 -4.732 -0.903) 4.839 6.664 ( 0.454 -4.732 -0.903) 4.839 6.978 ( -1.189 0.025 0.301) 1.227 6.978 ( 1.189 0.025 0.301) 1.227 7.002 ( -0.916 -0.050 -0.033) 0.918 7.002 ( 0.916 -0.050 -0.033) 0.918 ======================= Grid point 80 (31/63) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 0.000 11.384 2.366) 11.627 1.023 ( 0.000 14.300 -5.094) 15.180 1.076 ( 0.000 5.636 -2.506) 6.168 1.234 ( 0.000 8.294 -6.266) 10.394 1.287 ( 0.000 1.893 5.203) 5.537 1.511 ( 0.000 6.773 1.362) 6.908 1.535 ( 0.000 4.925 5.282) 7.222 1.572 ( 0.000 5.625 1.111) 5.733 1.606 ( 0.000 3.898 -2.192) 4.472 1.616 ( 0.000 2.415 -1.086) 2.648 1.707 ( 0.000 5.959 -0.652) 5.994 1.762 ( 0.000 1.688 -1.190) 2.065 1.815 ( 0.000 4.457 0.470) 4.481 1.875 ( 0.000 7.024 1.895) 7.275 1.912 ( 0.000 -1.639 0.184) 1.650 1.922 ( 0.000 1.588 -2.510) 2.970 1.941 ( 0.000 8.497 -2.236) 8.786 1.946 ( 0.000 -0.365 3.371) 3.391 1.950 ( 0.000 5.998 -0.414) 6.012 2.012 ( 0.000 6.181 -0.668) 6.217 2.046 ( 0.000 -0.964 2.384) 2.571 2.095 ( 0.000 2.997 -0.181) 3.003 2.183 ( 0.000 0.457 -2.551) 2.592 2.192 ( 0.000 1.876 -3.797) 4.235 2.264 ( 0.000 6.509 2.384) 6.931 2.368 ( 0.000 1.745 2.699) 3.215 2.394 ( 0.000 2.511 -2.265) 3.382 2.431 ( 0.000 -1.658 5.068) 5.332 2.471 ( 0.000 3.030 1.545) 3.401 2.520 ( 0.000 -3.436 0.202) 3.442 2.555 ( 0.000 -1.270 5.790) 5.928 2.558 ( 0.000 5.582 -0.400) 5.596 2.592 ( 0.000 11.427 -7.707) 13.784 2.717 ( 0.000 1.883 0.669) 1.998 2.740 ( 0.000 -1.363 -0.191) 1.377 2.751 ( 0.000 2.402 -1.439) 2.800 3.348 ( 0.000 0.500 0.449) 0.672 3.380 ( 0.000 -0.067 -0.873) 0.876 3.488 ( 0.000 0.967 1.828) 2.068 3.545 ( 0.000 3.760 -0.550) 3.800 3.587 ( 0.000 5.446 0.142) 5.448 3.646 ( 0.000 3.911 -0.167) 3.915 3.703 ( 0.000 2.854 -0.646) 2.926 3.730 ( 0.000 -0.580 0.899) 1.070 3.763 ( 0.000 -0.794 0.736) 1.083 3.772 ( 0.000 3.352 1.442) 3.649 3.784 ( 0.000 -1.054 2.972) 3.153 3.914 ( 0.000 3.456 0.855) 3.560 3.939 ( 0.000 1.580 -3.022) 3.410 3.985 ( 0.000 -0.075 -2.365) 2.366 4.085 ( 0.000 -8.144 2.461) 8.508 4.260 ( 0.000 0.568 -0.992) 1.143 4.260 ( 0.000 0.658 1.119) 1.298 4.360 ( 0.000 -2.304 -1.638) 2.827 4.422 ( 0.000 -3.507 -2.938) 4.575 4.452 ( 0.000 -4.478 -1.409) 4.694 4.725 ( 0.000 4.726 1.743) 5.037 4.773 ( 0.000 5.225 3.800) 6.461 4.795 ( 0.000 4.315 -1.213) 4.482 4.927 ( 0.000 3.851 -2.641) 4.669 5.554 ( 0.000 2.448 0.618) 2.525 5.587 ( 0.000 1.811 -0.721) 1.949 5.663 ( 0.000 2.254 1.266) 2.586 5.749 ( 0.000 -0.782 -2.449) 2.571 6.475 ( 0.000 -2.014 0.418) 2.057 6.487 ( 0.000 -2.135 -0.147) 2.140 6.577 ( 0.000 -3.058 0.062) 3.058 6.583 ( 0.000 -3.259 -0.199) 3.265 6.974 ( 0.000 1.124 0.067) 1.126 6.974 ( 0.000 1.126 0.071) 1.128 7.028 ( 0.000 1.111 0.369) 1.170 7.031 ( 0.000 0.592 0.396) 0.713 ======================= Grid point 81 (32/63) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 4.069 8.710 -0.111) 9.615 1.078 ( 4.609 11.274 2.243) 12.384 1.135 ( 5.358 8.487 -4.558) 11.023 1.202 ( -2.662 5.677 -0.169) 6.272 1.273 ( -1.038 4.937 1.407) 5.238 1.443 ( -5.631 7.390 -3.219) 9.833 1.475 ( -3.590 6.761 0.232) 7.658 1.583 ( -0.584 3.655 -1.962) 4.189 1.624 ( 4.004 3.778 3.950) 6.776 1.680 ( -1.271 5.511 1.293) 5.801 1.719 ( 3.534 1.835 -2.400) 4.650 1.743 ( -1.555 3.706 -0.257) 4.027 1.791 ( 0.386 6.293 -0.377) 6.316 1.817 ( -3.030 0.718 -1.694) 3.545 1.886 ( -1.443 0.904 -0.570) 1.796 1.905 ( -0.796 3.169 1.721) 3.693 1.926 ( -1.795 2.480 0.247) 3.072 1.979 ( 1.879 0.898 0.709) 2.200 1.989 ( 1.057 4.152 0.712) 4.343 2.024 ( -1.300 2.676 -1.762) 3.457 2.034 ( 4.032 6.680 -0.086) 7.803 2.128 ( -3.278 3.006 -2.453) 5.079 2.141 ( -1.472 5.218 2.002) 5.780 2.200 ( -1.603 1.265 -2.295) 3.072 2.269 ( 0.901 5.526 2.174) 6.006 2.341 ( -1.404 2.218 2.248) 3.456 2.393 ( 0.640 3.653 3.375) 5.014 2.422 ( -0.468 0.735 3.754) 3.854 2.456 ( 1.570 0.153 2.211) 2.716 2.544 ( 2.493 -1.474 0.561) 2.950 2.575 ( 0.091 2.092 -1.041) 2.339 2.603 ( 1.127 9.305 -6.307) 11.297 2.611 ( 3.144 1.434 0.913) 3.574 2.698 ( -1.621 0.790 -0.630) 1.910 2.720 ( -1.893 -0.351 -0.174) 1.933 2.742 ( -1.073 1.557 -0.652) 2.000 3.369 ( 2.045 0.358 0.584) 2.156 3.402 ( 2.024 0.284 -0.730) 2.170 3.469 ( -1.763 1.057 1.718) 2.679 3.518 ( -2.530 2.722 -0.353) 3.733 3.598 ( 1.125 5.326 0.605) 5.477 3.654 ( 0.395 3.883 -0.329) 3.917 3.701 ( -1.178 0.088 1.327) 1.777 3.722 ( -0.282 2.089 0.260) 2.124 3.733 ( -1.029 2.599 1.749) 3.297 3.763 ( -0.161 -0.705 1.452) 1.622 3.819 ( 1.801 1.932 1.338) 2.961 3.888 ( -1.749 2.458 0.512) 3.060 3.958 ( 1.383 1.389 -2.656) 3.301 4.003 ( 0.830 -0.718 -2.742) 2.953 4.092 ( 0.833 -6.272 0.450) 6.343 4.193 ( -3.940 0.315 -1.158) 4.119 4.309 ( 2.756 -0.456 0.596) 2.856 4.369 ( 0.366 -2.382 -0.350) 2.435 4.438 ( 1.004 -3.715 -2.698) 4.700 4.449 ( -0.147 -4.018 -1.306) 4.228 4.721 ( -0.325 5.321 1.711) 5.599 4.739 ( -1.568 5.389 2.296) 6.064 4.830 ( 1.891 3.870 -0.117) 4.309 4.906 ( -1.832 3.832 -2.037) 4.711 5.566 ( 1.276 2.379 0.684) 2.785 5.601 ( 1.408 1.916 -0.708) 2.481 5.645 ( -1.688 2.223 1.034) 2.977 5.707 ( -3.399 0.473 -1.579) 3.778 6.491 ( 1.496 -2.216 0.438) 2.709 6.515 ( 1.876 -2.926 -0.567) 3.522 6.571 ( -0.456 -3.285 0.146) 3.319 6.583 ( -0.118 -3.571 -0.332) 3.589 6.974 ( 0.463 1.273 0.408) 1.415 6.989 ( 0.903 1.032 -0.253) 1.394 7.017 ( -0.923 0.966 0.513) 1.431 7.026 ( -0.522 0.832 0.136) 0.991 ======================= Grid point 82 (33/63) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -4.082 6.228 0.938) 7.505 1.083 ( 4.082 6.228 0.938) 7.505 1.208 ( -4.592 7.824 4.371) 10.070 1.208 ( 4.592 7.824 4.371) 10.070 1.297 ( -7.839 8.406 -4.166) 12.225 1.297 ( 7.839 8.406 -4.166) 12.225 1.503 ( -5.028 7.718 -5.467) 10.711 1.503 ( 5.028 7.718 -5.467) 10.711 1.680 ( -3.011 -0.563 0.311) 3.078 1.680 ( 3.011 -0.563 0.311) 3.078 1.719 ( -3.533 4.208 3.302) 6.410 1.719 ( 3.533 4.208 3.302) 6.410 1.841 ( -1.111 2.946 -1.985) 3.722 1.841 ( 1.111 2.946 -1.985) 3.722 1.872 ( -0.730 2.057 -1.755) 2.801 1.872 ( 0.730 2.057 -1.755) 2.801 1.929 ( -3.636 3.910 1.565) 5.564 1.929 ( 3.636 3.910 1.565) 5.564 2.017 ( -3.100 3.851 -1.362) 5.128 2.017 ( 3.100 3.851 -1.362) 5.128 2.069 ( -2.884 0.230 -0.069) 2.894 2.069 ( 2.884 0.230 -0.069) 2.894 2.140 ( -1.714 8.304 1.238) 8.569 2.140 ( 1.714 8.304 1.238) 8.569 2.314 ( -2.113 3.447 3.384) 5.272 2.314 ( 2.113 3.447 3.384) 5.272 2.410 ( -0.800 3.461 3.726) 5.148 2.410 ( 0.800 3.461 3.726) 5.148 2.521 ( -3.925 -0.697 0.123) 3.988 2.521 ( 3.925 -0.697 0.123) 3.988 2.609 ( -1.514 2.974 -2.756) 4.328 2.609 ( 1.514 2.974 -2.756) 4.328 2.664 ( -1.561 3.059 -1.510) 3.752 2.664 ( 1.561 3.059 -1.510) 3.752 2.705 ( -1.720 -0.600 -0.185) 1.831 2.705 ( 1.720 -0.600 -0.185) 1.831 3.420 ( -2.517 0.614 0.941) 2.756 3.420 ( 2.517 0.614 0.941) 2.756 3.458 ( -2.907 1.271 -0.168) 3.177 3.458 ( 2.907 1.271 -0.168) 3.177 3.632 ( -2.112 4.789 1.116) 5.352 3.632 ( 2.112 4.789 1.116) 5.352 3.698 ( -1.124 0.440 1.574) 1.983 3.698 ( 1.124 0.440 1.574) 1.983 3.751 ( -1.206 2.251 0.311) 2.573 3.751 ( 1.206 2.251 0.311) 2.573 3.853 ( -1.655 1.844 0.630) 2.557 3.853 ( 1.655 1.844 0.630) 2.557 3.992 ( -1.704 0.046 -2.010) 2.635 3.992 ( 1.704 0.046 -2.010) 2.635 4.125 ( -2.536 -2.376 -2.103) 4.062 4.125 ( 2.536 -2.376 -2.103) 4.062 4.358 ( -1.687 -1.855 0.534) 2.564 4.358 ( 1.687 -1.855 0.534) 2.564 4.449 ( -0.193 -3.776 -1.668) 4.133 4.449 ( 0.193 -3.776 -1.668) 4.133 4.720 ( -0.417 5.589 1.862) 5.906 4.720 ( 0.417 5.589 1.862) 5.906 4.867 ( -1.897 3.740 -0.872) 4.283 4.867 ( 1.897 3.740 -0.872) 4.283 5.603 ( -2.246 2.208 0.793) 3.248 5.603 ( 2.246 2.208 0.793) 3.248 5.642 ( -2.726 1.800 -0.800) 3.363 5.642 ( 2.726 1.800 -0.800) 3.363 6.522 ( -1.185 -2.597 0.137) 2.858 6.522 ( 1.185 -2.597 0.137) 2.858 6.575 ( -0.701 -4.043 -0.438) 4.126 6.575 ( 0.701 -4.043 -0.438) 4.126 6.991 ( -1.070 1.200 0.384) 1.653 6.991 ( 1.070 1.200 0.384) 1.653 7.011 ( -0.825 0.917 -0.040) 1.234 7.011 ( 0.825 0.917 -0.040) 1.234 ======================= Grid point 85 (34/63) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 0.000 7.184 -1.582) 7.356 1.245 ( 0.000 10.831 4.297) 11.652 1.267 ( 0.000 9.644 -7.494) 12.214 1.351 ( 0.000 4.091 5.674) 6.995 1.428 ( 0.000 9.906 -2.930) 10.330 1.572 ( 0.000 0.132 -0.805) 0.815 1.613 ( 0.000 2.955 4.239) 5.167 1.616 ( 0.000 1.245 0.273) 1.274 1.691 ( 0.000 2.782 0.459) 2.819 1.695 ( 0.000 4.682 -0.437) 4.702 1.787 ( 0.000 -3.563 -1.258) 3.779 1.808 ( 0.000 -0.189 -1.340) 1.354 1.808 ( 0.000 4.774 -3.917) 6.175 1.903 ( 0.000 -2.224 -1.716) 2.809 1.927 ( 0.000 4.021 3.150) 5.108 1.969 ( 0.000 1.703 1.116) 2.036 1.996 ( 0.000 5.059 1.022) 5.161 2.008 ( 0.000 1.237 2.710) 2.979 2.050 ( 0.000 -0.669 -2.618) 2.702 2.076 ( 0.000 2.721 -0.719) 2.815 2.079 ( 0.000 0.643 -3.155) 3.219 2.139 ( 0.000 2.791 -1.430) 3.136 2.182 ( 0.000 1.430 -4.139) 4.379 2.213 ( 0.000 0.636 -1.945) 2.046 2.350 ( 0.000 -0.846 7.907) 7.952 2.387 ( 0.000 0.872 2.614) 2.756 2.392 ( 0.000 -1.429 0.473) 1.505 2.460 ( 0.000 -1.043 3.078) 3.250 2.522 ( 0.000 1.694 5.139) 5.411 2.534 ( 0.000 2.166 -1.400) 2.579 2.555 ( 0.000 9.002 4.930) 10.264 2.633 ( 0.000 -1.207 -3.649) 3.843 2.715 ( 0.000 0.241 -3.004) 3.014 2.782 ( 0.000 4.569 -0.899) 4.656 2.799 ( 0.000 4.778 0.304) 4.788 2.822 ( 0.000 6.865 -3.868) 7.880 3.380 ( 0.000 2.378 0.268) 2.393 3.395 ( 0.000 1.385 -0.423) 1.449 3.506 ( 0.000 1.055 1.944) 2.212 3.596 ( 0.000 1.539 -1.656) 2.261 3.655 ( 0.000 1.148 -0.451) 1.233 3.695 ( 0.000 -0.037 -0.065) 0.075 3.718 ( 0.000 -0.194 -0.627) 0.656 3.734 ( 0.000 0.974 1.139) 1.499 3.756 ( 0.000 2.271 2.652) 3.492 3.815 ( 0.000 2.038 0.994) 2.267 3.818 ( 0.000 1.685 -0.114) 1.688 3.925 ( 0.000 -3.030 -0.387) 3.055 3.961 ( 0.000 1.170 -0.085) 1.173 3.976 ( 0.000 -1.751 2.345) 2.927 3.997 ( 0.000 0.429 -0.641) 0.771 4.260 ( 0.000 -1.796 -3.929) 4.321 4.293 ( 0.000 2.228 0.587) 2.304 4.327 ( 0.000 -0.298 -1.245) 1.281 4.361 ( 0.000 -2.066 -0.489) 2.123 4.382 ( 0.000 -2.329 -0.556) 2.395 4.855 ( 0.000 8.096 1.660) 8.264 4.917 ( 0.000 8.353 2.393) 8.689 4.919 ( 0.000 7.628 -1.030) 7.697 5.021 ( 0.000 5.323 -1.755) 5.605 5.548 ( 0.000 -2.781 0.432) 2.815 5.570 ( 0.000 -3.126 -0.477) 3.163 5.656 ( 0.000 -2.682 0.482) 2.725 5.694 ( 0.000 -4.434 -1.155) 4.582 6.439 ( 0.000 -1.398 0.213) 1.414 6.449 ( 0.000 -1.540 -0.180) 1.551 6.516 ( 0.000 -2.913 0.031) 2.913 6.519 ( 0.000 -3.070 -0.075) 3.071 7.001 ( 0.000 1.395 0.061) 1.397 7.003 ( 0.000 1.459 0.011) 1.459 7.048 ( 0.000 0.960 0.319) 1.012 7.052 ( 0.000 1.101 0.126) 1.108 ======================= Grid point 86 (35/63) ======================= q-point: ( 0.25 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 2.630 7.148 -0.877) 7.667 1.243 ( -0.072 7.632 1.000) 7.697 1.316 ( 0.075 5.803 -0.288) 5.810 1.337 ( 2.043 8.510 -0.618) 8.774 1.410 ( -0.198 7.830 2.693) 8.282 1.560 ( -1.804 3.404 -4.690) 6.070 1.599 ( -2.215 5.067 -0.836) 5.593 1.623 ( 0.271 1.836 -0.113) 1.859 1.685 ( 1.014 0.780 -0.092) 1.282 1.738 ( -1.607 1.339 2.033) 2.916 1.749 ( 3.353 0.360 0.784) 3.462 1.785 ( -0.360 2.773 -0.512) 2.843 1.856 ( 1.667 4.195 -2.328) 5.080 1.883 ( -1.349 -0.841 -0.225) 1.605 1.903 ( -2.796 1.103 1.568) 3.390 1.942 ( -0.728 0.831 1.065) 1.535 1.964 ( -1.321 5.874 -1.659) 6.245 1.992 ( -0.173 1.271 -0.020) 1.283 2.063 ( 2.202 2.618 -0.384) 3.442 2.101 ( 0.276 0.234 -2.527) 2.553 2.109 ( -3.306 3.183 0.021) 4.589 2.167 ( 2.709 -0.595 -0.943) 2.929 2.173 ( -2.488 1.307 -2.968) 4.087 2.195 ( 0.146 -0.353 -1.748) 1.789 2.346 ( 0.713 -1.904 5.437) 5.805 2.384 ( 1.540 2.196 3.069) 4.076 2.400 ( 0.718 0.141 1.510) 1.678 2.449 ( -0.656 0.485 4.278) 4.356 2.489 ( -0.555 0.338 4.583) 4.629 2.571 ( -1.180 -0.256 -0.522) 1.316 2.597 ( 3.117 8.162 2.378) 9.055 2.641 ( 2.110 -1.464 -2.535) 3.609 2.706 ( -1.010 0.078 -2.596) 2.787 2.757 ( -2.224 5.978 -0.646) 6.411 2.791 ( 0.249 5.518 -0.334) 5.534 2.826 ( -0.650 6.560 -3.697) 7.558 3.394 ( 1.577 1.933 0.613) 2.569 3.421 ( 2.487 1.595 -0.482) 2.994 3.489 ( -1.684 1.161 1.816) 2.735 3.559 ( -3.226 1.676 -0.764) 3.715 3.660 ( 0.673 0.925 -0.475) 1.239 3.689 ( -0.572 -0.225 0.381) 0.723 3.722 ( -0.049 2.207 1.275) 2.549 3.736 ( 0.223 0.349 -0.364) 0.551 3.769 ( 1.318 1.841 1.032) 2.488 3.805 ( -0.301 2.469 0.445) 2.526 3.841 ( 1.071 0.583 0.996) 1.574 3.890 ( -2.209 -1.798 0.277) 2.862 3.973 ( 0.506 0.177 -0.260) 0.596 3.987 ( 0.162 -0.899 -0.605) 1.095 4.015 ( 2.624 -1.187 0.338) 2.899 4.192 ( -4.862 -1.168 -2.908) 5.785 4.318 ( 1.356 1.045 -0.185) 1.722 4.337 ( 0.558 -0.552 -0.690) 1.046 4.380 ( 1.222 -1.882 -0.830) 2.393 4.388 ( 0.462 -2.004 -0.419) 2.099 4.859 ( 0.420 8.369 1.618) 8.534 4.892 ( -1.207 8.894 1.379) 9.080 4.944 ( 1.268 7.036 -0.259) 7.154 5.005 ( -1.441 5.738 -1.556) 6.118 5.559 ( 1.151 -2.824 0.496) 3.090 5.585 ( 1.413 -3.129 -0.571) 3.480 5.637 ( -1.760 -2.790 0.529) 3.341 5.671 ( -2.051 -3.855 -0.881) 4.455 6.451 ( 1.071 -1.640 0.237) 1.973 6.465 ( 1.241 -2.013 -0.320) 2.386 6.509 ( -0.674 -2.835 0.095) 2.915 6.515 ( -0.383 -3.089 -0.170) 3.117 7.004 ( 0.499 1.514 0.256) 1.614 7.014 ( 0.810 1.265 -0.161) 1.511 7.040 ( -0.754 1.118 0.371) 1.398 7.047 ( -0.501 1.056 0.029) 1.169 ======================= Grid point 87 (36/63) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( -2.573 6.646 0.058) 7.127 1.213 ( 2.573 6.646 0.058) 7.127 1.331 ( -2.047 5.287 1.390) 5.837 1.331 ( 2.047 5.287 1.390) 5.837 1.476 ( -4.961 7.558 -0.667) 9.065 1.476 ( 4.961 7.558 -0.667) 9.065 1.610 ( -3.383 2.920 -2.789) 5.268 1.610 ( 3.383 2.920 -2.789) 5.268 1.697 ( -4.103 1.375 0.680) 4.380 1.697 ( 4.103 1.375 0.680) 4.380 1.807 ( -3.265 4.544 -2.079) 5.970 1.807 ( 3.265 4.544 -2.079) 5.970 1.855 ( -1.224 0.271 1.389) 1.871 1.855 ( 1.224 0.271 1.389) 1.871 1.910 ( -1.887 1.766 -1.180) 2.842 1.910 ( 1.887 1.766 -1.180) 2.842 1.995 ( -5.235 3.045 1.659) 6.279 1.995 ( 5.235 3.045 1.659) 6.279 2.047 ( -4.045 0.037 -0.585) 4.087 2.047 ( 4.045 0.037 -0.585) 4.087 2.112 ( -2.249 3.513 -1.574) 4.459 2.112 ( 2.249 3.513 -1.574) 4.459 2.197 ( -0.779 -1.335 -1.022) 1.852 2.197 ( 0.779 -1.335 -1.022) 1.852 2.403 ( -1.436 2.719 2.277) 3.827 2.403 ( 1.436 2.719 2.277) 3.827 2.428 ( -1.665 -1.355 5.289) 5.708 2.428 ( 1.665 -1.355 5.289) 5.708 2.500 ( -2.904 -1.144 1.157) 3.329 2.500 ( 2.904 -1.144 1.157) 3.329 2.667 ( -2.198 1.581 -2.263) 3.529 2.667 ( 2.198 1.581 -2.263) 3.529 2.704 ( -2.995 4.042 0.671) 5.076 2.704 ( 2.995 4.042 0.671) 5.076 2.804 ( -0.988 6.959 -2.714) 7.534 2.804 ( 0.988 6.959 -2.714) 7.534 3.441 ( -2.709 1.469 1.247) 3.325 3.441 ( 2.709 1.469 1.247) 3.325 3.487 ( -3.651 1.693 -0.385) 4.043 3.487 ( 3.651 1.693 -0.385) 4.043 3.675 ( -0.761 0.381 0.267) 0.892 3.675 ( 0.761 0.381 0.267) 0.892 3.729 ( -0.692 2.056 1.061) 2.415 3.729 ( 0.692 2.056 1.061) 2.415 3.796 ( -0.935 1.728 -0.355) 1.996 3.796 ( 0.935 1.728 -0.355) 1.996 3.856 ( -0.928 -0.776 0.748) 1.423 3.856 ( 0.928 -0.776 0.748) 1.423 3.983 ( -0.407 -0.411 -0.067) 0.582 3.983 ( 0.407 -0.411 -0.067) 0.582 4.092 ( -4.749 -1.482 -2.092) 5.397 4.092 ( 4.749 -1.482 -2.092) 5.397 4.339 ( -0.547 -0.088 -0.367) 0.664 4.339 ( 0.547 -0.088 -0.367) 0.664 4.393 ( -0.117 -1.735 -0.488) 1.806 4.393 ( 0.117 -1.735 -0.488) 1.806 4.871 ( -0.811 8.900 1.566) 9.073 4.871 ( 0.811 8.900 1.566) 9.073 4.972 ( -1.607 6.444 -1.014) 6.718 4.972 ( 1.607 6.444 -1.014) 6.718 5.592 ( -1.979 -2.936 0.417) 3.565 5.592 ( 1.979 -2.936 0.417) 3.565 5.626 ( -2.098 -3.177 -0.499) 3.840 5.626 ( 2.098 -3.177 -0.499) 3.840 6.474 ( -0.810 -2.087 0.073) 2.240 6.474 ( 0.810 -2.087 0.073) 2.240 6.504 ( -0.571 -3.002 -0.213) 3.064 6.504 ( 0.571 -3.002 -0.213) 3.064 7.019 ( -0.869 1.397 0.273) 1.668 7.019 ( 0.869 1.397 0.273) 1.668 7.033 ( -0.774 1.097 -0.038) 1.343 7.033 ( 0.774 1.097 -0.038) 1.343 ======================= Grid point 90 (37/63) ======================= q-point: ( 0.00 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 0.000 7.925 0.699) 7.955 1.402 ( 0.000 3.392 -5.085) 6.113 1.417 ( 0.000 3.067 3.675) 4.786 1.470 ( 0.000 9.293 3.852) 10.060 1.531 ( 0.000 -0.371 -1.779) 1.817 1.615 ( 0.000 2.310 0.235) 2.322 1.656 ( 0.000 3.738 1.356) 3.976 1.670 ( 0.000 0.928 -0.415) 1.017 1.694 ( 0.000 -0.404 -1.023) 1.100 1.715 ( 0.000 1.689 0.841) 1.887 1.772 ( 0.000 1.403 -0.608) 1.529 1.824 ( 0.000 0.713 0.148) 0.728 1.836 ( 0.000 -1.583 -2.641) 3.079 1.909 ( 0.000 1.283 -2.585) 2.885 1.952 ( 0.000 -2.124 1.648) 2.689 1.966 ( 0.000 -4.373 -0.332) 4.386 1.996 ( 0.000 1.764 -0.601) 1.864 2.057 ( 0.000 2.707 2.962) 4.013 2.061 ( 0.000 -2.042 -0.750) 2.176 2.094 ( 0.000 1.223 -0.815) 1.470 2.146 ( 0.000 4.292 -0.877) 4.381 2.153 ( 0.000 2.541 -0.228) 2.551 2.236 ( 0.000 1.642 -1.118) 1.986 2.246 ( 0.000 1.867 -2.917) 3.463 2.343 ( 0.000 1.132 5.215) 5.337 2.357 ( 0.000 -1.731 2.318) 2.893 2.414 ( 0.000 -2.020 4.880) 5.281 2.432 ( 0.000 3.571 -0.427) 3.597 2.536 ( 0.000 -3.346 -1.799) 3.798 2.544 ( 0.000 1.838 1.660) 2.477 2.570 ( 0.000 -2.469 -2.202) 3.308 2.665 ( 0.000 -4.024 -3.928) 5.623 2.751 ( 0.000 5.706 0.467) 5.725 2.828 ( 0.000 -0.310 -3.803) 3.816 2.892 ( 0.000 5.440 2.897) 6.163 2.962 ( 0.000 5.189 0.908) 5.268 3.425 ( 0.000 1.678 0.572) 1.773 3.427 ( 0.000 1.456 0.278) 1.483 3.536 ( 0.000 1.988 1.643) 2.579 3.617 ( 0.000 0.189 -0.910) 0.930 3.649 ( 0.000 -0.653 -0.598) 0.886 3.698 ( 0.000 -0.421 0.341) 0.542 3.701 ( 0.000 0.012 -1.336) 1.336 3.748 ( 0.000 -0.167 -0.200) 0.260 3.820 ( 0.000 2.939 1.969) 3.538 3.842 ( 0.000 0.694 0.187) 0.719 3.844 ( 0.000 0.986 1.544) 1.832 3.884 ( 0.000 -0.739 3.581) 3.657 3.957 ( 0.000 -0.493 -0.347) 0.603 3.968 ( 0.000 -0.228 -0.712) 0.748 4.015 ( 0.000 1.763 -1.546) 2.344 4.179 ( 0.000 -5.284 -4.956) 7.244 4.336 ( 0.000 1.744 0.255) 1.762 4.339 ( 0.000 0.273 0.414) 0.496 4.347 ( 0.000 0.722 -0.131) 0.733 4.354 ( 0.000 -0.745 -0.145) 0.759 5.033 ( 0.000 8.914 1.014) 8.972 5.083 ( 0.000 8.103 -1.012) 8.166 5.088 ( 0.000 8.142 1.309) 8.247 5.131 ( 0.000 5.155 -0.451) 5.175 5.458 ( 0.000 -5.599 0.314) 5.608 5.475 ( 0.000 -5.925 -0.378) 5.937 5.574 ( 0.000 -4.757 -0.002) 4.757 5.585 ( 0.000 -5.838 -0.458) 5.856 6.422 ( 0.000 -0.301 0.104) 0.318 6.428 ( 0.000 -0.454 -0.161) 0.481 6.464 ( 0.000 -2.270 0.017) 2.270 6.464 ( 0.000 -2.131 -0.002) 2.131 7.025 ( 0.000 0.877 0.049) 0.878 7.027 ( 0.000 0.833 -0.014) 0.833 7.064 ( 0.000 0.576 0.207) 0.612 7.068 ( 0.000 0.448 0.042) 0.450 ======================= Grid point 91 (38/63) ======================= q-point: ( 0.25 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 1.794 6.991 1.065) 7.295 1.397 ( -2.624 7.019 0.299) 7.499 1.420 ( 0.732 4.339 0.824) 4.477 1.446 ( 0.644 1.841 -0.710) 2.075 1.532 ( -1.334 3.562 -0.085) 3.805 1.600 ( 0.960 -0.182 -0.389) 1.052 1.622 ( -3.753 -2.220 1.051) 4.485 1.675 ( 1.897 3.253 0.930) 3.879 1.704 ( -3.130 3.357 -2.570) 5.260 1.737 ( 2.078 0.356 -0.818) 2.262 1.801 ( 3.788 2.476 -0.711) 4.581 1.812 ( 1.238 0.815 0.862) 1.715 1.861 ( 0.154 -2.652 -1.297) 2.956 1.916 ( 0.875 1.885 -0.182) 2.086 1.953 ( 1.474 2.079 0.088) 2.550 1.967 ( -2.689 3.058 0.447) 4.097 2.000 ( 0.688 -0.047 0.689) 0.975 2.055 ( 2.127 0.446 -0.253) 2.188 2.073 ( 0.671 -2.867 -2.018) 3.569 2.098 ( -0.305 -0.598 1.369) 1.525 2.130 ( -1.878 2.581 -1.104) 3.378 2.156 ( -0.194 0.524 -0.982) 1.130 2.208 ( -1.565 3.579 -0.866) 4.001 2.244 ( -1.912 2.627 -1.384) 3.531 2.322 ( -1.114 0.587 5.012) 5.168 2.361 ( 0.970 -1.335 3.333) 3.719 2.413 ( -0.290 -2.727 3.561) 4.495 2.439 ( 1.309 1.645 -0.824) 2.258 2.498 ( -2.072 -1.464 1.764) 3.090 2.546 ( -1.648 0.232 -1.675) 2.361 2.594 ( 2.113 -2.608 -3.185) 4.627 2.647 ( -1.295 -3.488 -4.396) 5.759 2.789 ( 2.832 5.649 1.026) 6.402 2.849 ( 1.687 1.667 -1.688) 2.911 2.881 ( -0.806 4.998 2.191) 5.516 2.948 ( -1.403 4.437 0.616) 4.694 3.436 ( 1.478 1.984 0.901) 2.633 3.457 ( 2.542 1.473 0.132) 2.941 3.520 ( -1.540 2.021 1.720) 3.068 3.585 ( -2.748 0.542 -0.131) 2.804 3.660 ( 0.959 -0.185 -0.957) 1.367 3.693 ( -0.561 0.700 0.328) 0.955 3.717 ( 1.237 -1.670 -1.929) 2.835 3.745 ( -0.268 -0.436 -0.521) 0.730 3.818 ( -0.015 2.403 1.384) 2.773 3.837 ( -0.329 0.942 0.486) 1.109 3.851 ( 0.251 0.466 1.604) 1.689 3.867 ( -1.287 -0.183 3.018) 3.286 3.963 ( 0.729 -0.200 0.127) 0.766 3.989 ( 1.886 -0.450 -1.232) 2.297 4.007 ( -0.552 1.053 -1.096) 1.617 4.136 ( -3.684 -3.971 -3.870) 6.657 4.339 ( 0.506 0.849 -0.070) 0.991 4.346 ( 0.265 0.918 -0.198) 0.975 4.361 ( 0.958 -0.288 0.052) 1.002 4.364 ( 0.732 -0.516 0.016) 0.896 5.040 ( 0.656 8.934 1.025) 9.016 5.074 ( -0.729 8.704 0.726) 8.764 5.095 ( 0.585 7.442 -0.424) 7.477 5.125 ( -0.595 5.655 -0.537) 5.712 5.470 ( 1.190 -5.490 0.355) 5.628 5.490 ( 1.425 -5.883 -0.468) 6.071 5.552 ( -2.015 -5.026 0.184) 5.418 5.568 ( -1.571 -5.696 -0.490) 5.929 6.429 ( 0.620 -0.546 0.112) 0.834 6.436 ( 0.636 -0.805 -0.190) 1.043 6.460 ( -0.409 -1.908 0.031) 1.951 6.462 ( -0.225 -2.124 -0.041) 2.137 7.029 ( 0.488 0.930 0.133) 1.058 7.034 ( 0.646 0.693 -0.076) 0.951 7.058 ( -0.574 0.658 0.222) 0.901 7.063 ( -0.485 0.454 0.005) 0.664 ======================= Grid point 92 (39/63) ======================= q-point: (-0.50 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( -2.462 5.842 1.438) 6.501 1.340 ( 2.462 5.842 1.438) 6.501 1.441 ( -0.959 5.239 -0.628) 5.362 1.441 ( 0.959 5.239 -0.628) 5.362 1.551 ( -2.970 -0.118 0.716) 3.057 1.551 ( 2.970 -0.118 0.716) 3.057 1.637 ( -2.502 0.352 -1.587) 2.984 1.637 ( 2.502 0.352 -1.587) 2.984 1.724 ( -2.699 1.189 -0.727) 3.038 1.724 ( 2.699 1.189 -0.727) 3.038 1.837 ( -1.203 -1.023 0.299) 1.607 1.837 ( 1.203 -1.023 0.299) 1.607 1.904 ( -3.360 3.453 -0.192) 4.822 1.904 ( 3.360 3.453 -0.192) 4.822 1.965 ( -2.895 3.647 -0.780) 4.721 1.965 ( 2.895 3.647 -0.780) 4.721 2.034 ( -3.206 0.704 0.935) 3.413 2.034 ( 3.206 0.704 0.935) 3.413 2.076 ( -1.476 2.266 0.757) 2.809 2.076 ( 1.476 2.266 0.757) 2.809 2.139 ( -2.249 -1.065 -0.872) 2.637 2.139 ( 2.249 -1.065 -0.872) 2.637 2.195 ( -2.934 1.765 -2.313) 4.132 2.195 ( 2.934 1.765 -2.313) 4.132 2.356 ( -2.858 -2.545 5.403) 6.621 2.356 ( 2.858 -2.545 5.403) 6.621 2.416 ( -1.792 -1.888 1.690) 3.104 2.416 ( 1.792 -1.888 1.690) 3.104 2.510 ( -2.174 1.577 -1.457) 3.055 2.510 ( 2.174 1.577 -1.457) 3.055 2.624 ( -1.093 -3.403 -4.342) 5.624 2.624 ( 1.093 -3.403 -4.342) 5.624 2.840 ( -2.061 5.998 1.755) 6.581 2.840 ( 2.061 5.998 1.755) 6.581 2.907 ( -2.506 2.939 -0.016) 3.863 2.907 ( 2.506 2.939 -0.016) 3.863 3.478 ( -2.439 2.159 1.447) 3.564 3.478 ( 2.439 2.159 1.447) 3.564 3.520 ( -3.477 1.210 0.081) 3.683 3.520 ( 3.477 1.210 0.081) 3.683 3.679 ( -0.803 0.259 -0.449) 0.956 3.679 ( 0.803 0.259 -0.449) 0.956 3.737 ( -0.640 -1.267 -1.439) 2.021 3.737 ( 0.640 -1.267 -1.439) 2.021 3.825 ( -0.717 1.423 0.616) 1.708 3.825 ( 0.717 1.423 0.616) 1.708 3.852 ( -0.088 0.206 2.448) 2.459 3.852 ( 0.088 0.206 2.448) 2.459 3.984 ( -1.194 0.619 -0.358) 1.392 3.984 ( 1.194 0.619 -0.358) 1.392 4.055 ( -3.956 -2.189 -2.289) 5.067 4.055 ( 3.956 -2.189 -2.289) 5.067 4.348 ( -0.218 0.738 -0.287) 0.821 4.348 ( 0.218 0.738 -0.287) 0.821 4.372 ( -0.071 -0.596 0.039) 0.602 4.372 ( 0.071 -0.596 0.039) 0.602 5.057 ( -0.948 8.914 1.026) 9.023 5.057 ( 0.948 8.914 1.026) 9.023 5.110 ( -0.813 6.667 -0.665) 6.749 5.110 ( 0.813 6.667 -0.665) 6.749 5.504 ( -1.998 -5.202 0.211) 5.577 5.504 ( 1.998 -5.202 0.211) 5.577 5.530 ( -1.916 -5.840 -0.370) 6.157 5.530 ( 1.916 -5.840 -0.370) 6.157 6.442 ( -0.444 -1.045 0.029) 1.136 6.442 ( 0.444 -1.045 0.029) 1.136 6.455 ( -0.279 -1.756 -0.093) 1.780 6.455 ( 0.279 -1.756 -0.093) 1.780 7.043 ( -0.680 0.858 0.149) 1.105 7.043 ( 0.680 0.858 0.149) 1.105 7.050 ( -0.667 0.509 -0.007) 0.840 7.050 ( 0.667 0.509 -0.007) 0.840 ======================= Grid point 95 (40/63) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 0.000 -2.880 0.457) 2.916 1.411 ( 0.000 2.880 0.457) 2.916 1.470 ( 0.000 -4.453 0.848) 4.533 1.470 ( 0.000 4.453 0.848) 4.533 1.585 ( 0.000 -2.192 -1.225) 2.511 1.585 ( 0.000 2.192 -1.225) 2.511 1.701 ( 0.000 -1.051 -1.651) 1.957 1.701 ( 0.000 1.051 -1.651) 1.957 1.748 ( 0.000 -1.418 0.810) 1.633 1.748 ( 0.000 1.418 0.810) 1.633 1.799 ( 0.000 -1.932 -0.193) 1.942 1.799 ( 0.000 1.932 -0.193) 1.942 1.854 ( 0.000 -2.764 2.445) 3.690 1.854 ( 0.000 2.764 2.445) 3.690 1.916 ( 0.000 -0.989 0.107) 0.995 1.916 ( 0.000 0.989 0.107) 0.995 2.024 ( 0.000 -0.997 -1.247) 1.597 2.024 ( 0.000 0.997 -1.247) 1.597 2.095 ( 0.000 -1.021 0.553) 1.162 2.095 ( 0.000 1.021 0.553) 1.162 2.209 ( 0.000 -0.409 -0.708) 0.818 2.209 ( 0.000 0.409 -0.708) 0.818 2.249 ( 0.000 -0.453 -1.210) 1.292 2.249 ( 0.000 0.453 -1.210) 1.292 2.349 ( 0.000 -0.995 3.551) 3.688 2.349 ( 0.000 0.995 3.551) 3.688 2.436 ( 0.000 -4.721 2.066) 5.153 2.436 ( 0.000 4.721 2.066) 5.153 2.518 ( 0.000 -3.868 -3.796) 5.419 2.518 ( 0.000 3.868 -3.796) 5.419 2.590 ( 0.000 -2.865 -0.757) 2.963 2.590 ( 0.000 2.865 -0.757) 2.963 2.802 ( 0.000 -1.508 -3.612) 3.915 2.802 ( 0.000 1.508 -3.612) 3.915 2.991 ( 0.000 -2.489 3.746) 4.497 2.991 ( 0.000 2.489 3.746) 4.497 3.442 ( 0.000 -0.032 0.678) 0.679 3.442 ( 0.000 0.032 0.678) 0.679 3.583 ( 0.000 -2.554 1.402) 2.913 3.583 ( 0.000 2.554 1.402) 2.913 3.666 ( 0.000 -1.642 -1.865) 2.485 3.666 ( 0.000 1.642 -1.865) 2.485 3.729 ( 0.000 -1.466 -0.686) 1.619 3.729 ( 0.000 1.466 -0.686) 1.619 3.847 ( 0.000 -0.177 1.763) 1.772 3.847 ( 0.000 0.177 1.763) 1.772 3.870 ( 0.000 -1.160 2.594) 2.842 3.870 ( 0.000 1.161 2.594) 2.842 3.959 ( 0.000 -0.518 -0.807) 0.959 3.959 ( 0.000 0.518 -0.807) 0.959 4.077 ( 0.000 -4.368 -3.392) 5.530 4.077 ( 0.000 4.368 -3.392) 5.530 4.344 ( 0.000 -0.341 0.152) 0.373 4.344 ( 0.000 0.341 0.152) 0.373 4.356 ( 0.000 -0.225 0.056) 0.231 4.356 ( 0.000 0.225 0.056) 0.231 5.166 ( 0.000 -2.396 0.231) 2.408 5.166 ( 0.000 2.396 0.231) 2.408 5.201 ( 0.000 -0.515 0.119) 0.529 5.201 ( 0.000 0.515 0.119) 0.529 5.378 ( 0.000 -0.792 0.022) 0.792 5.378 ( 0.000 0.792 0.022) 0.793 5.510 ( 0.000 -0.015 -0.263) 0.263 5.510 ( 0.000 0.015 -0.263) 0.263 6.428 ( 0.000 -0.538 -0.094) 0.546 6.428 ( 0.000 0.538 -0.094) 0.546 6.435 ( 0.000 -0.387 0.071) 0.394 6.435 ( 0.000 0.387 0.071) 0.394 7.035 ( 0.000 -0.048 0.010) 0.049 7.035 ( 0.000 0.048 0.010) 0.049 7.071 ( 0.000 -0.114 0.095) 0.149 7.071 ( 0.000 0.114 0.095) 0.149 ======================= Grid point 97 (41/63) ======================= q-point: ( 0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 0.744 -3.967 0.896) 4.134 1.419 ( 0.744 3.967 0.896) 4.134 1.494 ( 0.038 -0.515 -0.578) 0.775 1.494 ( 0.038 0.515 -0.578) 0.775 1.527 ( -0.841 -1.086 1.733) 2.211 1.527 ( -0.841 1.086 1.733) 2.211 1.682 ( -4.009 -4.246 -0.224) 5.844 1.682 ( -4.009 4.246 -0.224) 5.844 1.751 ( 1.021 -2.203 -2.609) 3.564 1.751 ( 1.021 2.203 -2.609) 3.564 1.801 ( -0.487 -1.761 -0.489) 1.891 1.801 ( -0.487 1.761 -0.489) 1.891 1.915 ( 6.250 -6.038 1.435) 8.807 1.915 ( 6.250 6.038 1.435) 8.807 1.956 ( 2.283 -2.616 -0.553) 3.516 1.956 ( 2.283 2.616 -0.553) 3.516 2.023 ( 0.271 -2.211 -0.901) 2.403 2.023 ( 0.271 2.212 -0.901) 2.403 2.070 ( -0.928 -1.246 1.562) 2.203 2.070 ( -0.928 1.246 1.562) 2.203 2.171 ( -2.756 -1.197 0.631) 3.070 2.171 ( -2.756 1.197 0.631) 3.070 2.269 ( -1.118 -1.100 -0.629) 1.690 2.269 ( -1.118 1.100 -0.629) 1.690 2.342 ( -0.002 -1.619 2.076) 2.632 2.342 ( -0.002 1.619 2.076) 2.632 2.403 ( -2.204 -3.384 3.081) 5.080 2.403 ( -2.204 3.384 3.081) 5.080 2.526 ( 1.016 -3.464 -4.249) 5.575 2.526 ( 1.016 3.464 -4.249) 5.575 2.580 ( -0.992 -2.193 -2.811) 3.701 2.580 ( -0.992 2.193 -2.811) 3.701 2.844 ( 3.577 -1.202 -1.285) 3.986 2.844 ( 3.577 1.203 -1.285) 3.986 2.972 ( -1.868 -2.238 3.162) 4.301 2.972 ( -1.868 2.238 3.162) 4.301 3.465 ( 2.161 -0.713 0.807) 2.414 3.465 ( 2.161 0.713 0.807) 2.414 3.566 ( -1.734 -2.154 1.447) 3.121 3.566 ( -1.734 2.154 1.447) 3.121 3.678 ( 1.025 -1.784 -1.900) 2.801 3.678 ( 1.025 1.784 -1.900) 2.801 3.719 ( -0.812 -1.622 -0.986) 2.065 3.719 ( -0.812 1.622 -0.986) 2.065 3.847 ( -0.072 -0.179 1.698) 1.709 3.847 ( -0.072 0.179 1.698) 1.709 3.861 ( -0.716 -0.577 2.326) 2.501 3.861 ( -0.716 0.577 2.326) 2.501 3.972 ( 1.347 -0.904 -0.824) 1.820 3.972 ( 1.347 0.904 -0.824) 1.820 4.056 ( -1.899 -3.505 -2.760) 4.848 4.056 ( -1.899 3.505 -2.760) 4.848 4.351 ( 0.600 -0.417 0.079) 0.735 4.351 ( 0.600 0.417 0.079) 0.735 4.361 ( 0.298 -0.204 -0.008) 0.361 4.361 ( 0.298 0.204 -0.008) 0.361 5.171 ( 0.511 -2.187 0.247) 2.259 5.171 ( 0.511 2.187 0.247) 2.259 5.196 ( -0.470 -0.901 0.158) 1.029 5.196 ( -0.470 0.901 0.158) 1.029 5.395 ( 1.636 -0.920 -0.050) 1.878 5.395 ( 1.636 0.920 -0.050) 1.878 5.488 ( -2.039 -0.574 -0.242) 2.132 5.488 ( -2.039 0.574 -0.242) 2.132 6.430 ( 0.211 -0.459 -0.075) 0.511 6.430 ( 0.211 0.459 -0.075) 0.511 6.435 ( 0.018 -0.236 0.041) 0.240 6.435 ( 0.018 0.236 0.041) 0.240 7.040 ( 0.523 -0.125 0.024) 0.538 7.040 ( 0.523 0.125 0.024) 0.538 7.066 ( -0.486 -0.140 0.084) 0.513 7.066 ( -0.486 0.140 0.084) 0.513 ======================= Grid point 99 (42/63) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( -1.993 -4.327 1.329) 4.946 1.446 ( 1.777 -4.304 1.329) 4.842 1.446 ( -1.777 4.304 1.329) 4.842 1.446 ( 1.993 4.327 1.329) 4.946 1.594 ( -4.412 -4.353 -0.094) 6.199 1.594 ( 4.278 -4.320 -0.094) 6.080 1.594 ( -4.278 4.320 -0.094) 6.080 1.594 ( 4.412 4.353 -0.094) 6.199 1.775 ( -0.987 -3.766 -2.297) 4.521 1.775 ( 0.541 -3.744 -2.297) 4.425 1.775 ( -0.541 3.744 -2.297) 4.425 1.775 ( 0.987 3.766 -2.297) 4.521 1.983 ( -0.789 -2.489 0.761) 2.720 1.983 ( 0.541 -2.473 0.761) 2.643 1.983 ( -0.541 2.473 0.761) 2.643 1.983 ( 0.789 2.489 0.761) 2.720 2.062 ( -2.939 -2.294 -0.245) 3.736 2.062 ( 1.636 -1.942 -0.245) 2.551 2.062 ( -1.636 1.942 -0.245) 2.551 2.062 ( 2.939 2.294 -0.245) 3.736 2.172 ( -4.918 -3.056 1.225) 5.918 2.172 ( -0.791 -1.857 1.225) 2.361 2.172 ( 0.791 1.857 1.225) 2.361 2.172 ( 4.918 3.056 1.225) 5.918 2.368 ( -1.620 -2.737 2.214) 3.875 2.368 ( 1.563 -2.728 2.214) 3.846 2.368 ( -1.563 2.728 2.214) 3.846 2.368 ( 1.620 2.737 2.214) 3.875 2.554 ( -1.409 -3.064 -4.208) 5.393 2.554 ( 1.204 -3.042 -4.208) 5.330 2.554 ( -1.204 3.042 -4.208) 5.330 2.554 ( 1.409 3.064 -4.208) 5.393 2.918 ( -3.312 -1.706 1.474) 4.007 2.918 ( -0.570 -0.499 1.474) 1.658 2.918 ( 0.570 0.499 1.474) 1.658 2.918 ( 3.312 1.706 1.474) 4.007 3.518 ( -2.787 -1.429 1.175) 3.345 3.518 ( 2.617 -1.347 1.175) 3.169 3.518 ( -2.617 1.347 1.175) 3.169 3.518 ( 2.787 1.429 1.175) 3.345 3.700 ( -1.057 -1.841 -1.604) 2.660 3.700 ( 1.022 -1.836 -1.604) 2.643 3.700 ( -1.022 1.836 -1.604) 2.643 3.700 ( 1.057 1.841 -1.604) 2.660 3.849 ( -0.187 -0.692 1.928) 2.057 3.849 ( 0.009 -0.686 1.928) 2.047 3.849 ( -0.009 0.686 1.928) 2.047 3.849 ( 0.187 0.692 1.928) 2.057 4.011 ( -2.340 -1.949 -1.547) 3.416 4.011 ( 2.292 -1.934 -1.547) 3.374 4.011 ( -2.292 1.934 -1.547) 3.374 4.011 ( 2.340 1.949 -1.547) 3.416 4.362 ( -0.235 -0.578 -0.020) 0.624 4.362 ( 0.149 -0.571 -0.020) 0.590 4.362 ( -0.149 0.571 -0.020) 0.590 4.362 ( 0.235 0.578 -0.020) 0.624 5.184 ( -0.684 -1.634 0.230) 1.786 5.184 ( 0.674 -1.633 0.230) 1.782 5.184 ( -0.674 1.633 0.230) 1.782 5.184 ( 0.684 1.634 0.230) 1.786 5.439 ( -2.558 -0.984 -0.172) 2.746 5.439 ( -1.826 0.408 -0.172) 1.879 5.439 ( 1.826 -0.408 -0.172) 1.879 5.439 ( 2.558 0.984 -0.172) 2.746 6.434 ( -0.116 -0.331 -0.022) 0.351 6.434 ( 0.072 -0.328 -0.022) 0.336 6.434 ( -0.072 0.328 -0.022) 0.336 6.434 ( 0.116 0.331 -0.022) 0.351 7.053 ( -0.702 -0.183 0.055) 0.727 7.053 ( -0.628 0.096 0.055) 0.638 7.053 ( 0.628 -0.096 0.055) 0.638 7.053 ( 0.702 0.183 0.055) 0.727 ======================= Grid point 130 (43/63) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 0.000 0.000 -13.790) 13.790 0.627 ( 0.000 0.000 13.790) 13.790 0.721 ( 0.000 0.000 -18.012) 18.012 0.721 ( 0.000 0.000 18.012) 18.012 1.124 ( 0.000 0.000 -6.657) 6.657 1.124 ( 0.000 0.000 6.657) 6.657 1.233 ( 0.000 0.000 -28.222) 28.222 1.233 ( 0.000 0.000 28.222) 28.222 1.387 ( 0.000 0.000 -7.823) 7.823 1.387 ( 0.000 0.000 7.823) 7.823 1.405 ( 0.000 0.000 -0.260) 0.260 1.405 ( 0.000 0.000 0.260) 0.260 1.452 ( 0.000 0.000 -1.064) 1.064 1.452 ( 0.000 0.000 1.064) 1.064 1.561 ( 0.000 0.000 -2.153) 2.153 1.561 ( 0.000 0.000 2.153) 2.153 1.856 ( 0.000 0.000 -1.745) 1.745 1.856 ( 0.000 0.000 1.745) 1.745 1.864 ( 0.000 0.000 -5.280) 5.280 1.864 ( 0.000 0.000 5.280) 5.280 1.941 ( 0.000 0.000 -1.557) 1.557 1.941 ( 0.000 0.000 1.557) 1.557 2.000 ( 0.000 0.000 -3.136) 3.136 2.000 ( 0.000 0.000 3.136) 3.136 2.094 ( 0.000 0.000 -1.708) 1.708 2.094 ( 0.000 0.000 1.708) 1.708 2.345 ( 0.000 0.000 -0.856) 0.856 2.345 ( 0.000 0.000 0.856) 0.856 2.469 ( 0.000 0.000 -7.523) 7.523 2.469 ( 0.000 0.000 7.523) 7.523 2.588 ( 0.000 0.000 -0.158) 0.158 2.588 ( 0.000 0.000 0.158) 0.158 2.772 ( 0.000 0.000 -1.324) 1.324 2.772 ( 0.000 0.000 1.324) 1.324 2.934 ( 0.000 0.000 -3.095) 3.095 2.934 ( 0.000 0.000 3.095) 3.095 3.208 ( 0.000 0.000 -2.901) 2.901 3.208 ( 0.000 0.000 2.901) 2.901 3.246 ( 0.000 0.000 -0.617) 0.617 3.246 ( 0.000 0.000 0.617) 0.617 3.412 ( 0.000 0.000 -1.268) 1.268 3.412 ( 0.000 0.000 1.268) 1.268 3.509 ( 0.000 0.000 -0.676) 0.676 3.509 ( 0.000 0.000 0.676) 0.676 3.618 ( 0.000 0.000 -3.386) 3.386 3.618 ( 0.000 0.000 3.386) 3.386 3.760 ( 0.000 0.000 -2.352) 2.352 3.760 ( 0.000 0.000 2.352) 2.352 4.064 ( 0.000 0.000 -7.968) 7.968 4.064 ( 0.000 0.000 7.968) 7.968 4.263 ( 0.000 0.000 -0.891) 0.891 4.263 ( 0.000 0.000 0.891) 0.891 4.509 ( 0.000 0.000 -2.829) 2.829 4.509 ( 0.000 0.000 2.829) 2.829 4.753 ( 0.000 0.000 -4.916) 4.916 4.753 ( 0.000 0.000 4.916) 4.916 4.824 ( 0.000 0.000 -1.984) 1.984 4.824 ( 0.000 0.000 1.984) 1.984 5.048 ( 0.000 0.000 -4.432) 4.432 5.048 ( 0.000 0.000 4.432) 4.432 5.163 ( 0.000 0.000 -0.442) 0.442 5.163 ( 0.000 0.000 0.442) 0.442 5.176 ( 0.000 0.000 -0.558) 0.558 5.176 ( 0.000 0.000 0.558) 0.558 6.594 ( 0.000 0.000 -0.739) 0.739 6.594 ( 0.000 0.000 0.739) 0.739 6.698 ( 0.000 0.000 -0.472) 0.472 6.698 ( 0.000 0.000 0.472) 0.472 6.977 ( 0.000 0.000 -0.520) 0.520 6.977 ( 0.000 0.000 0.520) 0.520 7.052 ( 0.000 0.000 -1.983) 1.983 7.052 ( 0.000 0.000 1.983) 1.983 ======================= Grid point 132 (44/63) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 6.557 0.000 -12.157) 13.812 0.698 ( 6.557 0.000 12.157) 13.812 0.786 ( 6.554 0.000 -14.850) 16.232 0.786 ( 6.554 0.000 14.850) 16.232 1.038 ( -7.482 0.000 -7.353) 10.490 1.038 ( -7.482 0.000 7.353) 10.490 1.218 ( -10.382 0.000 -7.900) 13.046 1.218 ( -10.382 0.000 7.900) 13.046 1.373 ( 9.877 0.000 -22.041) 24.153 1.373 ( 9.877 0.000 22.041) 24.153 1.424 ( 1.275 0.000 -0.316) 1.313 1.424 ( 1.275 0.000 0.316) 1.313 1.451 ( -0.171 0.000 -0.950) 0.965 1.451 ( -0.171 0.000 0.950) 0.965 1.640 ( 3.853 0.000 -6.445) 7.509 1.640 ( 3.853 0.000 6.445) 7.509 1.824 ( -2.435 0.000 -2.501) 3.491 1.824 ( -2.435 0.000 2.501) 3.491 1.898 ( 3.842 0.000 -1.593) 4.159 1.898 ( 3.842 0.000 1.593) 4.159 1.935 ( -1.480 0.000 -3.432) 3.738 1.935 ( -1.480 0.000 3.432) 3.738 2.024 ( 2.480 0.000 -4.726) 5.337 2.024 ( 2.480 0.000 4.726) 5.337 2.065 ( -2.828 0.000 -1.635) 3.267 2.065 ( -2.828 0.000 1.635) 3.267 2.310 ( -7.994 0.000 -2.693) 8.435 2.310 ( -7.994 0.000 2.693) 8.435 2.400 ( -0.431 0.000 -0.513) 0.670 2.400 ( -0.431 0.000 0.513) 0.670 2.589 ( -0.362 0.000 -2.499) 2.525 2.589 ( -0.362 0.000 2.499) 2.525 2.801 ( 2.188 0.000 -2.173) 3.083 2.801 ( 2.188 0.000 2.173) 3.083 2.935 ( -0.050 0.000 -3.174) 3.174 2.935 ( -0.050 0.000 3.174) 3.174 3.211 ( 0.285 0.000 -2.547) 2.563 3.211 ( 0.285 0.000 2.547) 2.563 3.239 ( -0.621 0.000 -1.024) 1.198 3.239 ( -0.621 0.000 1.024) 1.198 3.429 ( 1.550 0.000 -0.838) 1.762 3.429 ( 1.550 0.000 0.838) 1.762 3.497 ( -1.165 0.000 -0.535) 1.282 3.497 ( -1.165 0.000 0.535) 1.282 3.628 ( 0.984 0.000 -3.010) 3.167 3.628 ( 0.984 0.000 3.010) 3.167 3.749 ( -0.965 0.000 -2.226) 2.426 3.749 ( -0.965 0.000 2.226) 2.426 4.074 ( 0.940 0.000 -7.832) 7.889 4.074 ( 0.940 0.000 7.832) 7.889 4.254 ( -1.162 0.000 -3.979) 4.146 4.254 ( -1.162 0.000 3.979) 4.146 4.523 ( 1.108 0.000 -2.103) 2.377 4.523 ( 1.108 0.000 2.103) 2.377 4.700 ( -3.911 0.000 -2.917) 4.879 4.700 ( -3.911 0.000 2.917) 4.879 4.843 ( 2.537 0.000 -1.337) 2.867 4.843 ( 2.537 0.000 1.337) 2.867 5.019 ( -2.777 0.000 -3.079) 4.146 5.019 ( -2.777 0.000 3.079) 4.146 5.165 ( 0.179 0.000 -0.460) 0.494 5.165 ( 0.179 0.000 0.460) 0.494 5.174 ( -0.174 0.000 -0.542) 0.569 5.174 ( -0.174 0.000 0.542) 0.569 6.629 ( 1.664 0.000 -2.533) 3.031 6.629 ( 1.664 0.000 2.533) 3.031 6.730 ( 3.014 0.000 -1.104) 3.210 6.730 ( 3.014 0.000 1.104) 3.210 6.981 ( 0.499 0.000 -0.545) 0.739 6.981 ( 0.499 0.000 0.545) 0.739 7.038 ( -1.295 0.000 -1.613) 2.069 7.038 ( -1.295 0.000 1.613) 2.069 ======================= Grid point 134 (45/63) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( -0.000 0.000 -0.000) 0.000 0.850 ( -0.000 0.000 0.000) 0.000 0.876 ( 0.000 0.000 -0.000) 0.000 0.876 ( 0.000 0.000 0.000) 0.000 0.936 ( -0.000 0.000 -0.000) 0.000 0.936 ( -0.000 0.000 0.000) 0.000 1.024 ( 0.000 0.000 -0.000) 0.000 1.024 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 0.000 -0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.445 ( 0.000 0.000 0.000) 0.000 1.445 ( 0.000 0.000 0.000) 0.000 1.539 ( 0.000 0.000 -0.000) 0.000 1.539 ( 0.000 0.000 0.000) 0.000 1.656 ( 0.000 0.000 0.000) 0.000 1.656 ( 0.000 0.000 0.000) 0.000 1.807 ( 0.000 0.000 0.000) 0.000 1.807 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 0.000) 0.000 1.985 ( -0.000 0.000 -0.000) 0.000 1.985 ( -0.000 0.000 0.000) 0.000 1.991 ( 0.000 0.000 -0.000) 0.000 1.991 ( 0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 -0.000) 0.000 2.087 ( -0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 -0.000) 0.000 2.155 ( 0.000 0.000 0.000) 0.000 2.413 ( 0.000 0.000 0.000) 0.000 2.413 ( 0.000 0.000 0.000) 0.000 2.582 ( 0.000 0.000 0.000) 0.000 2.582 ( 0.000 0.000 0.000) 0.000 2.831 ( 0.000 0.000 -0.000) 0.000 2.831 ( 0.000 0.000 0.000) 0.000 2.931 ( 0.000 0.000 0.000) 0.000 2.931 ( 0.000 0.000 0.000) 0.000 3.216 ( 0.000 0.000 -0.000) 0.000 3.216 ( 0.000 0.000 0.000) 0.000 3.230 ( -0.000 0.000 -0.000) 0.000 3.230 ( -0.000 0.000 0.000) 0.000 3.463 ( -0.000 0.000 0.000) 0.000 3.463 ( 0.000 0.000 0.000) 0.000 3.468 ( 0.000 0.000 0.000) 0.000 3.468 ( 0.000 0.000 0.000) 0.000 3.644 ( 0.000 0.000 -0.000) 0.000 3.644 ( 0.000 0.000 0.000) 0.000 3.734 ( 0.000 0.000 0.000) 0.000 3.734 ( 0.000 0.000 0.000) 0.000 4.090 ( 0.000 0.000 -0.000) 0.000 4.090 ( 0.000 0.000 0.000) 0.000 4.232 ( 0.000 0.000 0.000) 0.000 4.232 ( 0.000 0.000 0.000) 0.000 4.538 ( 0.000 0.000 0.000) 0.000 4.538 ( 0.000 0.000 0.000) 0.000 4.655 ( 0.000 0.000 0.000) 0.000 4.655 ( 0.000 0.000 0.000) 0.000 4.895 ( 0.000 0.000 0.000) 0.000 4.895 ( 0.000 0.000 0.000) 0.000 4.967 ( -0.000 0.000 0.000) 0.000 4.967 ( 0.000 0.000 0.000) 0.000 5.169 ( -0.000 0.000 -0.000) 0.000 5.169 ( 0.000 0.000 0.000) 0.000 5.170 ( 0.000 0.000 -0.000) 0.000 5.170 ( 0.000 0.000 0.000) 0.000 6.643 ( 0.000 0.000 0.000) 0.000 6.643 ( 0.000 0.000 0.000) 0.000 6.771 ( 0.000 0.000 0.000) 0.000 6.771 ( 0.000 0.000 0.000) 0.000 6.994 ( 0.000 0.000 -0.000) 0.000 6.994 ( 0.000 0.000 0.000) 0.000 7.015 ( 0.000 0.000 0.000) 0.000 7.015 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 140 (46/63) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 0.000 4.784 -9.184) 10.355 0.697 ( 0.000 4.784 9.184) 10.355 0.769 ( 0.000 4.951 -12.210) 13.176 0.769 ( 0.000 4.951 12.210) 13.176 1.166 ( 0.000 6.311 -7.392) 9.719 1.166 ( 0.000 6.311 7.392) 9.719 1.344 ( 0.000 4.724 -12.548) 13.408 1.344 ( 0.000 4.724 12.548) 13.408 1.420 ( 0.000 7.535 -6.208) 9.763 1.420 ( 0.000 7.535 6.208) 9.763 1.483 ( 0.000 5.034 -1.049) 5.142 1.483 ( 0.000 5.034 1.049) 5.142 1.536 ( 0.000 7.596 -0.602) 7.620 1.536 ( 0.000 7.596 0.602) 7.620 1.618 ( 0.000 6.256 -1.014) 6.338 1.618 ( 0.000 6.256 1.014) 6.338 1.829 ( 0.000 -0.017 -1.155) 1.155 1.829 ( 0.000 -0.017 1.155) 1.155 1.903 ( 0.000 2.734 -6.554) 7.101 1.903 ( 0.000 2.734 6.554) 7.101 1.971 ( 0.000 0.484 -1.635) 1.705 1.971 ( 0.000 0.484 1.635) 1.705 2.036 ( 0.000 5.295 -1.002) 5.389 2.036 ( 0.000 5.295 1.002) 5.389 2.107 ( 0.000 0.802 -2.320) 2.454 2.107 ( 0.000 0.802 2.320) 2.454 2.348 ( 0.000 0.301 -0.695) 0.757 2.348 ( 0.000 0.301 0.695) 0.757 2.475 ( 0.000 0.546 -5.982) 6.006 2.475 ( 0.000 0.546 5.982) 6.006 2.568 ( 0.000 -1.547 -0.525) 1.634 2.568 ( 0.000 -1.547 0.525) 1.634 2.726 ( 0.000 -3.539 -0.016) 3.539 2.726 ( 0.000 -3.539 0.016) 3.539 2.872 ( 0.000 -4.770 -1.249) 4.931 2.872 ( 0.000 -4.770 1.249) 4.931 3.305 ( 0.000 6.587 -0.999) 6.663 3.305 ( 0.000 6.587 0.999) 6.663 3.314 ( 0.000 6.955 -1.878) 7.204 3.314 ( 0.000 6.955 1.878) 7.204 3.449 ( 0.000 -3.116 -0.513) 3.158 3.449 ( 0.000 -3.116 0.513) 3.158 3.561 ( 0.000 10.658 -4.934) 11.744 3.561 ( 0.000 10.658 4.934) 11.744 3.699 ( 0.000 5.424 -1.832) 5.725 3.699 ( 0.000 5.424 1.832) 5.725 3.760 ( 0.000 0.379 -2.559) 2.587 3.760 ( 0.000 0.379 2.559) 2.587 4.004 ( 0.000 -5.063 -6.940) 8.591 4.004 ( 0.000 -5.063 6.940) 8.591 4.255 ( 0.000 -0.737 -0.889) 1.155 4.255 ( 0.000 -0.737 0.889) 1.155 4.475 ( 0.000 -3.671 -2.474) 4.427 4.475 ( 0.000 -3.671 2.474) 4.427 4.681 ( 0.000 -10.294 -2.261) 10.540 4.681 ( 0.000 -10.294 2.261) 10.540 4.731 ( 0.000 -4.093 -1.729) 4.443 4.731 ( 0.000 -4.093 1.729) 4.443 4.857 ( 0.000 -4.253 -1.237) 4.429 4.857 ( 0.000 -4.253 1.237) 4.429 5.283 ( 0.000 9.297 -0.963) 9.346 5.283 ( 0.000 9.297 0.963) 9.346 5.438 ( 0.000 12.689 -5.232) 13.726 5.438 ( 0.000 12.689 5.232) 13.726 6.573 ( 0.000 -1.882 -0.191) 1.892 6.573 ( 0.000 -1.882 0.191) 1.892 6.682 ( 0.000 -1.566 -0.414) 1.620 6.682 ( 0.000 -1.566 0.414) 1.620 6.971 ( 0.000 -0.512 -0.373) 0.633 6.971 ( 0.000 -0.512 0.373) 0.633 7.042 ( 0.000 -0.849 -1.405) 1.641 7.042 ( 0.000 -0.849 1.405) 1.641 ======================= Grid point 142 (47/63) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 5.301 3.979 -10.941) 12.792 0.741 ( 5.301 3.979 10.941) 12.792 0.864 ( 7.553 6.586 -10.924) 14.824 0.864 ( 7.553 6.586 10.924) 14.824 1.094 ( -7.130 4.722 -5.015) 9.914 1.094 ( -7.130 4.722 5.015) 9.914 1.271 ( -8.702 4.934 -3.811) 10.705 1.271 ( -8.702 4.934 3.811) 10.705 1.446 ( 5.675 7.678 -10.145) 13.931 1.446 ( 5.675 7.678 10.145) 13.931 1.508 ( 3.159 5.954 -2.268) 7.112 1.508 ( 3.159 5.954 2.268) 7.112 1.539 ( 0.352 8.511 -3.007) 9.034 1.539 ( 0.352 8.511 3.007) 9.034 1.685 ( 3.784 4.287 -5.918) 8.229 1.685 ( 3.784 4.287 5.918) 8.229 1.809 ( -1.729 0.198 -2.537) 3.076 1.809 ( -1.729 0.198 2.537) 3.076 1.907 ( 0.613 1.041 -2.149) 2.466 1.907 ( 0.613 1.041 2.149) 2.466 1.941 ( -1.682 0.719 -2.443) 3.052 1.941 ( -1.682 0.719 2.443) 3.052 2.052 ( -2.801 0.239 -1.635) 3.252 2.052 ( -2.801 0.239 1.635) 3.252 2.104 ( 2.550 5.553 -2.084) 6.456 2.104 ( 2.550 5.553 2.084) 6.456 2.331 ( -4.345 1.663 -2.652) 5.355 2.331 ( -4.345 1.663 2.652) 5.355 2.403 ( -2.367 0.755 -1.601) 2.956 2.403 ( -2.367 0.755 1.601) 2.956 2.570 ( -0.192 -1.467 -2.863) 3.222 2.570 ( -0.192 -1.467 2.863) 3.222 2.758 ( 2.527 -3.653 -1.669) 4.745 2.758 ( 2.527 -3.653 1.669) 4.745 2.879 ( 0.254 -4.553 -2.157) 5.044 2.879 ( 0.254 -4.553 2.157) 5.044 3.302 ( -0.205 6.994 -1.235) 7.105 3.302 ( -0.205 6.994 1.235) 7.105 3.321 ( 0.442 6.666 -0.908) 6.742 3.321 ( 0.442 6.666 0.908) 6.742 3.463 ( 1.336 -1.639 -0.630) 2.206 3.463 ( 1.336 -1.639 0.630) 2.206 3.540 ( -1.859 8.493 -3.495) 9.371 3.540 ( -1.859 8.493 3.495) 9.371 3.687 ( -0.765 4.330 -1.299) 4.585 3.687 ( -0.765 4.330 1.299) 4.585 3.760 ( -0.034 1.563 -1.774) 2.365 3.760 ( -0.034 1.563 1.774) 2.365 4.016 ( 1.149 -4.896 -6.845) 8.493 4.016 ( 1.149 -4.896 6.845) 8.493 4.235 ( -1.993 -1.849 -4.225) 5.024 4.235 ( -1.993 -1.849 4.225) 5.024 4.493 ( 1.411 -3.010 -1.754) 3.759 4.493 ( 1.411 -3.010 1.754) 3.759 4.624 ( -3.094 -6.426 -1.285) 7.247 4.624 ( -3.094 -6.426 1.285) 7.247 4.765 ( 2.348 -6.432 -1.943) 7.117 4.765 ( 2.348 -6.432 1.943) 7.117 4.870 ( 0.280 -4.402 -1.107) 4.548 4.870 ( 0.280 -4.402 1.107) 4.548 5.290 ( 0.726 9.717 -0.822) 9.778 5.290 ( 0.726 9.717 0.822) 9.778 5.396 ( -3.182 12.196 -2.945) 12.943 5.396 ( -3.182 12.196 2.945) 12.943 6.607 ( 1.900 -2.045 -2.069) 3.475 6.607 ( 1.900 -2.045 2.069) 3.475 6.704 ( 2.096 -2.406 -0.709) 3.269 6.704 ( 2.096 -2.406 0.709) 3.269 6.975 ( 0.506 -0.477 -0.516) 0.866 6.975 ( 0.506 -0.477 0.516) 0.866 7.029 ( -1.159 -0.726 -1.154) 1.790 7.029 ( -1.159 -0.726 1.154) 1.790 ======================= Grid point 144 (48/63) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( -0.000 3.434 -0.000) 3.434 0.876 ( -0.000 3.434 0.000) 3.434 0.917 ( 0.000 5.359 -0.000) 5.359 0.917 ( 0.000 5.359 0.000) 5.359 1.033 ( -0.000 5.105 -0.000) 5.105 1.033 ( -0.000 5.105 0.000) 5.105 1.106 ( 0.000 7.578 -0.000) 7.578 1.106 ( 0.000 7.578 0.000) 7.578 1.504 ( 0.000 5.690 0.000) 5.690 1.504 ( 0.000 5.690 0.000) 5.690 1.530 ( 0.000 8.764 -0.000) 8.764 1.530 ( 0.000 8.764 0.000) 8.764 1.619 ( -0.000 7.204 -0.000) 7.204 1.619 ( -0.000 7.204 0.000) 7.204 1.704 ( 0.000 3.722 0.000) 3.722 1.704 ( 0.000 3.722 0.000) 3.722 1.801 ( 0.000 0.310 0.000) 0.310 1.801 ( 0.000 0.310 0.000) 0.310 1.889 ( 0.000 -0.859 -0.000) 0.859 1.889 ( 0.000 -0.859 0.000) 0.859 1.959 ( 0.000 -1.308 -0.000) 1.308 1.959 ( 0.000 -1.308 0.000) 1.308 1.967 ( 0.000 -0.172 -0.000) 0.172 1.967 ( 0.000 -0.172 0.000) 0.172 2.167 ( -0.000 6.306 0.000) 6.306 2.167 ( -0.000 6.306 0.000) 6.306 2.231 ( 0.000 5.638 -0.000) 5.638 2.231 ( 0.000 5.638 0.000) 5.638 2.401 ( 0.000 -0.731 0.000) 0.731 2.401 ( 0.000 -0.731 0.000) 0.731 2.566 ( 0.000 -1.277 0.000) 1.277 2.566 ( 0.000 -1.277 0.000) 1.277 2.794 ( 0.000 -3.334 -0.000) 3.334 2.794 ( 0.000 -3.334 0.000) 3.334 2.877 ( 0.000 -4.658 0.000) 4.658 2.877 ( 0.000 -4.658 0.000) 4.658 3.300 ( 0.000 6.825 -0.000) 6.825 3.300 ( 0.000 6.825 0.000) 6.825 3.326 ( 0.000 7.082 -0.000) 7.082 3.326 ( 0.000 7.082 0.000) 7.082 3.495 ( 0.000 3.348 -0.000) 3.348 3.495 ( 0.000 3.348 -0.000) 3.348 3.503 ( -0.000 2.393 0.000) 2.393 3.503 ( 0.000 2.393 0.000) 2.393 3.679 ( 0.000 3.784 0.000) 3.784 3.679 ( 0.000 3.784 0.000) 3.784 3.759 ( 0.000 2.463 0.000) 2.463 3.759 ( 0.000 2.463 0.000) 2.463 4.034 ( 0.000 -4.780 0.000) 4.780 4.034 ( 0.000 -4.780 0.000) 4.780 4.203 ( 0.000 -2.642 0.000) 2.642 4.203 ( 0.000 -2.642 0.000) 2.642 4.511 ( 0.000 -2.504 0.000) 2.504 4.511 ( 0.000 -2.504 0.000) 2.504 4.592 ( 0.000 -4.797 0.000) 4.797 4.592 ( 0.000 -4.797 0.000) 4.797 4.802 ( 0.000 -9.106 0.000) 9.106 4.802 ( 0.000 -9.106 0.000) 9.106 4.862 ( 0.000 -2.301 0.000) 2.301 4.862 ( 0.000 -2.301 0.000) 2.301 5.304 ( -0.000 10.583 0.000) 10.583 5.304 ( 0.000 10.583 0.000) 10.583 5.353 ( 0.000 11.133 0.000) 11.133 5.353 ( 0.000 11.133 0.000) 11.133 6.624 ( 0.000 -1.769 0.000) 1.769 6.624 ( 0.000 -1.769 0.000) 1.769 6.734 ( 0.000 -3.360 0.000) 3.360 6.734 ( 0.000 -3.360 0.000) 3.360 6.987 ( 0.000 -0.516 -0.000) 0.516 6.987 ( 0.000 -0.516 0.000) 0.516 7.008 ( 0.000 -0.517 0.000) 0.517 7.008 ( 0.000 -0.517 0.000) 0.517 ======================= Grid point 150 (49/63) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 0.000 6.459 -3.881) 7.535 0.804 ( 0.000 6.459 3.881) 7.535 0.910 ( 0.000 8.825 -6.460) 10.937 0.910 ( 0.000 8.825 6.460) 10.937 1.313 ( 0.000 6.530 -1.936) 6.811 1.313 ( 0.000 6.530 1.936) 6.811 1.461 ( 0.000 6.464 -1.621) 6.664 1.461 ( 0.000 6.464 1.621) 6.664 1.538 ( 0.000 4.550 -1.959) 4.954 1.538 ( 0.000 4.550 1.959) 4.954 1.616 ( 0.000 7.574 -4.394) 8.756 1.616 ( 0.000 7.574 4.394) 8.756 1.737 ( 0.000 8.294 -1.700) 8.467 1.737 ( 0.000 8.294 1.700) 8.467 1.765 ( 0.000 8.366 -0.678) 8.394 1.765 ( 0.000 8.366 0.678) 8.394 1.858 ( 0.000 2.678 -3.332) 4.275 1.858 ( 0.000 2.678 3.332) 4.275 1.969 ( 0.000 2.307 -3.842) 4.481 1.969 ( 0.000 2.307 3.842) 4.481 2.023 ( 0.000 5.396 -2.500) 5.947 2.023 ( 0.000 5.396 2.500) 5.947 2.114 ( 0.000 1.050 -2.828) 3.017 2.114 ( 0.000 1.050 2.828) 3.017 2.173 ( 0.000 7.354 -2.323) 7.712 2.173 ( 0.000 7.354 2.323) 7.712 2.361 ( 0.000 1.359 -0.483) 1.442 2.361 ( 0.000 1.359 0.483) 1.442 2.489 ( 0.000 0.831 -2.736) 2.860 2.489 ( 0.000 0.831 2.736) 2.860 2.535 ( 0.000 -1.604 -1.416) 2.140 2.535 ( 0.000 -1.604 1.416) 2.140 2.674 ( 0.000 -0.971 -3.545) 3.676 2.674 ( 0.000 -0.971 3.545) 3.676 2.777 ( 0.000 -4.044 -0.573) 4.085 2.777 ( 0.000 -4.044 0.573) 4.085 3.375 ( 0.000 -0.867 -0.885) 1.239 3.375 ( 0.000 -0.867 0.885) 1.239 3.447 ( 0.000 4.603 -0.324) 4.615 3.447 ( 0.000 4.603 0.324) 4.615 3.486 ( 0.000 8.099 -2.935) 8.615 3.486 ( 0.000 8.099 2.935) 8.615 3.710 ( 0.000 2.928 -0.736) 3.019 3.710 ( 0.000 2.928 0.736) 3.019 3.756 ( 0.000 0.473 -0.900) 1.016 3.756 ( 0.000 0.473 0.900) 1.016 3.818 ( 0.000 4.169 -2.575) 4.900 3.818 ( 0.000 4.169 2.575) 4.900 3.924 ( 0.000 -1.234 -3.733) 3.932 3.924 ( 0.000 -1.234 3.733) 3.932 4.234 ( 0.000 -1.458 -1.380) 2.007 4.234 ( 0.000 -1.458 1.380) 2.007 4.361 ( 0.000 -6.108 -1.709) 6.343 4.361 ( 0.000 -6.108 1.709) 6.343 4.510 ( 0.000 -5.516 -1.559) 5.732 4.510 ( 0.000 -5.516 1.559) 5.732 4.706 ( 0.000 0.858 -2.641) 2.777 4.706 ( 0.000 0.858 2.641) 2.777 4.816 ( 0.000 -0.213 -3.648) 3.654 4.816 ( 0.000 -0.213 3.648) 3.654 5.467 ( 0.000 7.818 -1.182) 7.906 5.467 ( 0.000 7.818 1.182) 7.906 5.627 ( 0.000 6.322 -4.233) 7.608 5.627 ( 0.000 6.322 4.233) 7.608 6.529 ( 0.000 -2.354 -0.266) 2.369 6.529 ( 0.000 -2.354 0.266) 2.369 6.639 ( 0.000 -2.651 -0.291) 2.667 6.639 ( 0.000 -2.651 0.291) 2.667 6.964 ( 0.000 0.014 -0.118) 0.119 6.964 ( 0.000 0.014 0.118) 0.119 7.028 ( 0.000 -0.260 -0.619) 0.671 7.028 ( 0.000 -0.260 0.619) 0.671 ======================= Grid point 152 (50/63) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 6.082 8.108 -6.088) 11.824 0.868 ( 6.082 8.108 6.088) 11.824 0.990 ( 6.932 6.388 -6.943) 11.708 0.990 ( 6.932 6.388 6.943) 11.708 1.216 ( -8.053 6.886 -4.068) 11.349 1.216 ( -8.053 6.886 4.068) 11.349 1.398 ( -7.028 7.067 -3.712) 10.635 1.398 ( -7.028 7.067 3.712) 10.635 1.591 ( 5.749 3.594 -1.088) 6.867 1.591 ( 5.749 3.594 1.088) 6.867 1.635 ( 2.367 7.737 -1.508) 8.230 1.635 ( 2.367 7.737 1.508) 8.230 1.724 ( -1.105 6.063 -4.167) 7.439 1.724 ( -1.105 6.063 4.167) 7.439 1.778 ( 0.924 5.976 -1.835) 6.319 1.778 ( 0.924 5.976 1.835) 6.319 1.882 ( 0.969 6.126 -1.547) 6.393 1.882 ( 0.969 6.126 1.547) 6.393 1.954 ( -1.290 3.546 -1.916) 4.232 1.954 ( -1.290 3.546 1.916) 4.232 1.983 ( -1.942 2.724 -2.763) 4.338 1.983 ( -1.942 2.724 2.763) 4.338 2.069 ( -4.464 3.416 -1.285) 5.766 2.069 ( -4.464 3.416 1.285) 5.766 2.237 ( 4.485 6.766 -3.619) 8.888 2.237 ( 4.485 6.766 3.619) 8.888 2.360 ( -0.100 1.694 -1.640) 2.359 2.360 ( -0.100 1.694 1.640) 2.359 2.442 ( -3.294 2.811 -4.027) 5.914 2.442 ( -3.294 2.811 4.027) 5.914 2.544 ( 0.186 -0.972 -3.036) 3.194 2.544 ( 0.186 -0.972 3.036) 3.194 2.686 ( 1.585 -2.786 -1.297) 3.458 2.686 ( 1.585 -2.786 1.297) 3.458 2.784 ( 0.021 -4.334 -0.572) 4.372 2.784 ( 0.021 -4.334 0.572) 4.372 3.390 ( 1.288 0.036 -0.782) 1.507 3.390 ( 1.288 0.036 0.782) 1.507 3.438 ( -0.836 4.554 -0.417) 4.649 3.438 ( -0.836 4.554 0.417) 4.649 3.508 ( 2.228 6.711 -2.683) 7.563 3.508 ( 2.228 6.711 2.683) 7.563 3.672 ( -3.478 3.911 -2.304) 5.718 3.672 ( -3.478 3.911 2.304) 5.718 3.760 ( 0.349 1.849 -0.332) 1.911 3.760 ( 0.349 1.849 0.332) 1.911 3.819 ( -0.025 3.449 -2.302) 4.146 3.819 ( -0.025 3.449 2.302) 4.146 3.933 ( 0.963 -1.688 -4.046) 4.489 3.933 ( 0.963 -1.688 4.046) 4.489 4.187 ( -3.385 -2.567 -3.110) 5.265 4.187 ( -3.385 -2.567 3.110) 5.265 4.406 ( 3.023 -4.819 -1.836) 5.978 4.406 ( 3.023 -4.819 1.836) 5.978 4.504 ( -0.413 -4.758 -0.795) 4.841 4.504 ( -0.413 -4.758 0.795) 4.841 4.697 ( -0.498 -0.052 -1.878) 1.944 4.697 ( -0.498 -0.052 1.878) 1.944 4.824 ( 0.441 -0.523 -2.129) 2.236 4.824 ( 0.441 -0.523 2.129) 2.236 5.480 ( 1.295 7.968 -1.107) 8.148 5.480 ( 1.295 7.968 1.107) 8.148 5.590 ( -3.087 6.905 -2.734) 8.043 5.590 ( -3.087 6.905 2.734) 8.043 6.556 ( 1.951 -2.747 -1.222) 3.584 6.556 ( 1.951 -2.747 1.222) 3.584 6.644 ( 0.533 -3.309 -0.516) 3.391 6.644 ( 0.533 -3.309 0.516) 3.391 6.970 ( 0.597 0.099 -0.482) 0.773 6.970 ( 0.597 0.099 0.482) 0.773 7.018 ( -0.944 -0.153 -0.539) 1.098 7.018 ( -0.944 -0.153 0.539) 1.098 ======================= Grid point 154 (51/63) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( -0.000 8.522 -0.000) 8.522 1.014 ( 0.000 8.522 0.000) 8.522 1.041 ( 0.000 6.819 -0.000) 6.819 1.041 ( -0.000 6.819 0.000) 6.819 1.116 ( 0.000 4.813 -0.000) 4.813 1.116 ( 0.000 4.813 0.000) 4.813 1.275 ( 0.000 8.306 0.000) 8.306 1.275 ( 0.000 8.306 0.000) 8.306 1.650 ( 0.000 7.149 0.000) 7.149 1.650 ( 0.000 7.149 0.000) 7.149 1.706 ( 0.000 4.988 0.000) 4.988 1.706 ( 0.000 4.988 0.000) 4.988 1.730 ( -0.000 0.254 0.000) 0.254 1.730 ( -0.000 0.254 0.000) 0.254 1.772 ( 0.000 6.423 -0.000) 6.423 1.772 ( 0.000 6.423 0.000) 6.423 1.881 ( 0.000 6.166 -0.000) 6.166 1.881 ( 0.000 6.166 0.000) 6.166 1.916 ( 0.000 3.203 -0.000) 3.203 1.916 ( 0.000 3.203 0.000) 3.203 1.976 ( 0.000 5.591 0.000) 5.591 1.976 ( 0.000 5.591 0.000) 5.591 2.002 ( -0.000 3.451 0.000) 3.451 2.002 ( 0.000 3.451 0.000) 3.451 2.313 ( -0.000 8.120 -0.000) 8.120 2.313 ( -0.000 8.120 0.000) 8.120 2.331 ( 0.000 3.305 -0.000) 3.305 2.331 ( 0.000 3.305 0.000) 3.305 2.410 ( 0.000 2.550 0.000) 2.550 2.410 ( 0.000 2.550 0.000) 2.550 2.543 ( 0.000 -0.852 0.000) 0.852 2.543 ( 0.000 -0.852 0.000) 0.852 2.715 ( 0.000 -3.927 0.000) 3.927 2.715 ( 0.000 -3.927 0.000) 3.927 2.776 ( 0.000 -4.736 0.000) 4.736 2.776 ( 0.000 -4.736 0.000) 4.736 3.414 ( -0.000 1.646 -0.000) 1.646 3.414 ( 0.000 1.646 0.000) 1.646 3.419 ( -0.000 3.637 -0.000) 3.637 3.419 ( 0.000 3.637 0.000) 3.637 3.557 ( 0.000 3.888 -0.000) 3.888 3.557 ( 0.000 3.888 0.000) 3.888 3.608 ( 0.000 6.752 0.000) 6.752 3.608 ( 0.000 6.752 0.000) 6.752 3.765 ( 0.000 2.740 0.000) 2.740 3.765 ( 0.000 2.740 0.000) 2.740 3.818 ( 0.000 2.701 0.000) 2.701 3.818 ( 0.000 2.701 0.000) 2.701 3.949 ( 0.000 -1.929 0.000) 1.929 3.949 ( 0.000 -1.929 0.000) 1.929 4.143 ( 0.000 -2.831 0.000) 2.831 4.143 ( 0.000 -2.831 0.000) 2.831 4.442 ( 0.000 -4.195 0.000) 4.195 4.442 ( 0.000 -4.195 0.000) 4.195 4.499 ( 0.000 -4.172 -0.000) 4.172 4.499 ( 0.000 -4.172 0.000) 4.172 4.693 ( 0.000 -1.202 0.000) 1.202 4.693 ( 0.000 -1.202 0.000) 1.202 4.828 ( 0.000 -0.599 0.000) 0.599 4.828 ( 0.000 -0.599 0.000) 0.599 5.509 ( 0.000 8.597 -0.000) 8.597 5.509 ( -0.000 8.597 0.000) 8.597 5.539 ( -0.000 6.871 0.000) 6.871 5.539 ( 0.000 6.871 0.000) 6.871 6.578 ( 0.000 -2.617 0.000) 2.617 6.578 ( 0.000 -2.617 0.000) 2.617 6.653 ( 0.000 -4.332 0.000) 4.332 6.653 ( 0.000 -4.332 0.000) 4.332 6.982 ( 0.000 0.184 0.000) 0.184 6.982 ( 0.000 0.184 0.000) 0.184 7.001 ( 0.000 -0.028 0.000) 0.028 7.001 ( 0.000 -0.028 0.000) 0.028 ======================= Grid point 160 (52/63) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 0.000 8.965 -0.837) 9.004 0.962 ( 0.000 8.965 0.837) 9.004 1.116 ( 0.000 11.332 -5.398) 12.552 1.116 ( 0.000 11.332 5.398) 12.552 1.409 ( 0.000 3.133 -7.371) 8.009 1.409 ( 0.000 3.133 7.371) 8.009 1.578 ( 0.000 5.620 -0.740) 5.669 1.578 ( 0.000 5.620 0.740) 5.669 1.642 ( 0.000 4.648 -3.084) 5.578 1.642 ( 0.000 4.648 3.084) 5.578 1.709 ( 0.000 2.327 -2.169) 3.181 1.709 ( 0.000 2.327 2.169) 3.181 1.843 ( 0.000 3.803 -1.907) 4.255 1.843 ( 0.000 3.803 1.907) 4.255 1.903 ( 0.000 1.952 -0.477) 2.009 1.903 ( 0.000 1.952 0.477) 2.009 1.944 ( 0.000 6.414 -0.645) 6.446 1.944 ( 0.000 6.414 0.645) 6.446 2.012 ( 0.000 1.237 -2.020) 2.368 2.012 ( 0.000 1.237 2.020) 2.368 2.080 ( 0.000 1.342 -0.110) 1.347 2.080 ( 0.000 1.342 0.110) 1.347 2.139 ( 0.000 0.663 -0.633) 0.917 2.139 ( 0.000 0.663 0.633) 0.917 2.336 ( 0.000 6.471 -3.890) 7.550 2.336 ( 0.000 6.471 3.890) 7.550 2.446 ( 0.000 8.325 -5.760) 10.124 2.446 ( 0.000 8.325 5.760) 10.124 2.498 ( 0.000 -0.033 -0.012) 0.036 2.498 ( 0.000 -0.033 0.012) 0.036 2.529 ( 0.000 1.274 -2.237) 2.574 2.529 ( 0.000 1.274 2.237) 2.574 2.677 ( 0.000 -0.032 -5.722) 5.722 2.677 ( 0.000 -0.032 5.722) 5.722 2.732 ( 0.000 0.523 -0.685) 0.862 2.732 ( 0.000 0.523 0.685) 0.862 3.361 ( 0.000 0.205 -0.930) 0.952 3.361 ( 0.000 0.205 0.930) 0.952 3.525 ( 0.000 2.365 -1.597) 2.854 3.525 ( 0.000 2.365 1.597) 2.854 3.615 ( 0.000 4.529 -2.232) 5.049 3.615 ( 0.000 4.529 2.232) 5.049 3.733 ( 0.000 -0.396 -2.093) 2.130 3.733 ( 0.000 -0.396 2.093) 2.130 3.760 ( 0.000 1.938 -0.209) 1.949 3.760 ( 0.000 1.938 0.209) 1.949 3.862 ( 0.000 -0.205 -4.173) 4.178 3.862 ( 0.000 -0.205 4.173) 4.178 3.944 ( 0.000 1.982 -2.149) 2.923 3.944 ( 0.000 1.982 2.149) 2.923 4.189 ( 0.000 -2.873 -6.598) 7.197 4.189 ( 0.000 -2.873 6.598) 7.197 4.291 ( 0.000 -0.722 -2.479) 2.582 4.291 ( 0.000 -0.722 2.479) 2.582 4.422 ( 0.000 -3.565 -1.476) 3.859 4.422 ( 0.000 -3.565 1.476) 3.859 4.763 ( 0.000 4.715 -1.977) 5.113 4.763 ( 0.000 4.715 1.977) 5.113 4.857 ( 0.000 4.241 -4.331) 6.062 4.857 ( 0.000 4.241 4.331) 6.062 5.570 ( 0.000 2.181 -0.933) 2.372 5.570 ( 0.000 2.181 0.933) 2.372 5.699 ( 0.000 0.943 -2.348) 2.530 5.699 ( 0.000 0.943 2.348) 2.530 6.482 ( 0.000 -2.177 -0.321) 2.200 6.482 ( 0.000 -2.177 0.321) 2.200 6.580 ( 0.000 -3.126 -0.170) 3.130 6.580 ( 0.000 -3.126 0.170) 3.130 6.975 ( 0.000 1.099 -0.014) 1.099 6.975 ( 0.000 1.099 0.014) 1.099 7.034 ( 0.000 0.753 -0.116) 0.762 7.034 ( 0.000 0.753 0.116) 0.762 ======================= Grid point 162 (53/63) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 5.748 7.709 -4.059) 10.437 1.030 ( 5.748 7.709 4.059) 10.437 1.156 ( 3.550 9.821 -4.207) 11.258 1.156 ( 3.550 9.821 4.207) 11.258 1.347 ( -4.831 5.934 -5.503) 9.425 1.347 ( -4.831 5.934 5.503) 9.425 1.530 ( -5.372 5.342 -3.736) 8.447 1.530 ( -5.372 5.342 3.736) 8.447 1.664 ( 2.236 4.484 -1.751) 5.308 1.664 ( 2.236 4.484 1.751) 5.308 1.729 ( 1.222 1.784 -1.511) 2.638 1.729 ( 1.222 1.784 1.511) 2.638 1.791 ( -0.832 3.380 -1.314) 3.720 1.791 ( -0.832 3.380 1.314) 3.720 1.890 ( -2.064 2.209 -1.244) 3.269 1.890 ( -2.064 2.209 1.244) 3.269 1.968 ( -0.851 1.397 -1.853) 2.471 1.968 ( -0.851 1.397 1.853) 2.471 2.014 ( 1.677 3.266 -0.656) 3.729 2.014 ( 1.677 3.266 0.656) 3.729 2.053 ( -1.457 4.565 -2.873) 5.587 2.053 ( -1.457 4.565 2.873) 5.587 2.169 ( -0.075 2.702 -0.957) 2.868 2.169 ( -0.075 2.702 0.957) 2.868 2.337 ( 1.736 3.521 -2.999) 4.940 2.337 ( 1.736 3.521 2.999) 4.940 2.465 ( 1.644 8.814 -5.064) 10.297 2.465 ( 1.644 8.814 5.064) 10.297 2.500 ( -0.101 2.102 -1.104) 2.377 2.500 ( -0.101 2.102 1.104) 2.377 2.540 ( 0.638 1.240 -0.156) 1.403 2.540 ( 0.638 1.240 0.156) 1.403 2.659 ( -0.956 -0.207 -3.022) 3.176 2.659 ( -0.956 -0.207 3.022) 3.176 2.725 ( -1.020 -0.817 -0.835) 1.550 2.725 ( -1.020 -0.817 0.835) 1.550 3.385 ( 2.230 0.299 -0.970) 2.450 3.385 ( 2.230 0.299 0.970) 2.450 3.502 ( -2.184 1.878 -1.375) 3.192 3.502 ( -2.184 1.878 1.375) 3.192 3.627 ( 1.157 4.319 -1.975) 4.888 3.627 ( 1.157 4.319 1.975) 4.888 3.729 ( -0.665 1.497 -0.179) 1.648 3.729 ( -0.665 1.497 0.179) 1.648 3.761 ( 0.206 0.394 -1.678) 1.736 3.761 ( 0.206 0.394 1.678) 1.736 3.858 ( -0.354 0.353 -3.075) 3.115 3.858 ( -0.354 0.353 3.075) 3.115 3.952 ( 0.966 1.996 -2.084) 3.043 3.952 ( 0.966 1.996 2.084) 3.043 4.141 ( -3.375 -2.063 -3.784) 5.474 4.141 ( -3.375 -2.063 3.784) 5.474 4.333 ( 2.675 -2.099 -2.159) 4.028 4.333 ( 2.675 -2.099 2.159) 4.028 4.425 ( 0.241 -3.185 -0.959) 3.335 4.425 ( 0.241 -3.185 0.959) 3.335 4.753 ( -0.723 5.245 -1.116) 5.411 4.753 ( -0.723 5.245 1.116) 5.411 4.856 ( -0.125 3.715 -2.704) 4.596 4.856 ( -0.125 3.715 2.704) 4.596 5.584 ( 1.375 2.156 -0.981) 2.739 5.584 ( 1.375 2.156 0.981) 2.739 5.673 ( -2.283 1.406 -1.723) 3.187 5.673 ( -2.283 1.406 1.723) 3.187 6.502 ( 1.597 -2.544 -0.665) 3.076 6.502 ( 1.597 -2.544 0.665) 3.076 6.576 ( -0.367 -3.383 -0.351) 3.421 6.576 ( -0.367 -3.383 0.351) 3.421 6.983 ( 0.697 1.131 -0.405) 1.389 6.983 ( 0.697 1.131 0.405) 1.389 7.026 ( -0.787 0.834 -0.254) 1.175 7.026 ( -0.787 0.834 0.254) 1.175 ======================= Grid point 164 (54/63) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 0.000 4.292 0.000) 4.292 1.129 ( 0.000 4.292 0.000) 4.292 1.179 ( -0.000 6.572 -0.000) 6.572 1.179 ( 0.000 6.572 0.000) 6.572 1.308 ( -0.000 12.453 -0.000) 12.453 1.308 ( 0.000 12.453 0.000) 12.453 1.431 ( 0.000 7.076 0.000) 7.076 1.431 ( 0.000 7.076 0.000) 7.076 1.703 ( -0.000 0.963 0.000) 0.963 1.703 ( 0.000 0.963 0.000) 0.963 1.729 ( 0.000 -0.559 0.000) 0.559 1.729 ( 0.000 -0.559 0.000) 0.559 1.817 ( -0.000 5.866 0.000) 5.866 1.817 ( -0.000 5.866 0.000) 5.866 1.858 ( 0.000 1.518 0.000) 1.518 1.858 ( 0.000 1.518 0.000) 1.518 1.957 ( 0.000 2.595 -0.000) 2.595 1.957 ( 0.000 2.595 0.000) 2.595 1.982 ( 0.000 3.527 -0.000) 3.527 1.982 ( -0.000 3.527 0.000) 3.527 2.072 ( 0.000 2.378 0.000) 2.378 2.072 ( 0.000 2.378 0.000) 2.378 2.153 ( 0.000 6.553 -0.000) 6.553 2.153 ( 0.000 6.553 0.000) 6.553 2.373 ( 0.000 2.183 -0.000) 2.183 2.373 ( 0.000 2.183 0.000) 2.183 2.481 ( 0.000 6.349 0.000) 6.349 2.481 ( 0.000 6.349 0.000) 6.349 2.510 ( 0.000 6.863 -0.000) 6.863 2.510 ( -0.000 6.863 0.000) 6.863 2.537 ( 0.000 1.260 -0.000) 1.260 2.537 ( 0.000 1.260 0.000) 1.260 2.657 ( 0.000 -0.930 0.000) 0.930 2.657 ( 0.000 -0.930 0.000) 0.930 2.703 ( 0.000 -2.399 -0.000) 2.399 2.703 ( 0.000 -2.399 0.000) 2.399 3.433 ( -0.000 0.960 -0.000) 0.960 3.433 ( 0.000 0.960 0.000) 0.960 3.454 ( 0.000 0.850 -0.000) 0.850 3.454 ( 0.000 0.850 0.000) 0.850 3.646 ( 0.000 3.772 -0.000) 3.772 3.646 ( -0.000 3.772 0.000) 3.772 3.715 ( 0.000 3.436 -0.000) 3.436 3.715 ( 0.000 3.436 0.000) 3.436 3.765 ( 0.000 -0.812 -0.000) 0.812 3.765 ( 0.000 -0.812 0.000) 0.812 3.853 ( 0.000 0.841 0.000) 0.841 3.853 ( 0.000 0.841 0.000) 0.841 3.971 ( 0.000 2.212 0.000) 2.212 3.971 ( 0.000 2.212 0.000) 2.212 4.097 ( 0.000 -1.996 0.000) 1.996 4.097 ( 0.000 -1.996 0.000) 1.996 4.364 ( 0.000 -2.941 0.000) 2.941 4.364 ( 0.000 -2.941 0.000) 2.941 4.428 ( 0.000 -2.807 0.000) 2.807 4.428 ( 0.000 -2.807 0.000) 2.807 4.744 ( 0.000 5.675 0.000) 5.675 4.744 ( 0.000 5.675 0.000) 5.675 4.854 ( 0.000 3.311 -0.000) 3.311 4.854 ( 0.000 3.311 0.000) 3.311 5.621 ( 0.000 1.317 -0.000) 1.317 5.621 ( 0.000 1.317 -0.000) 1.317 5.624 ( -0.000 2.637 0.000) 2.637 5.624 ( -0.000 2.637 0.000) 2.637 6.524 ( 0.000 -2.658 0.000) 2.658 6.524 ( 0.000 -2.658 0.000) 2.658 6.569 ( 0.000 -3.846 0.000) 3.846 6.569 ( 0.000 -3.846 0.000) 3.846 6.996 ( 0.000 1.171 0.000) 1.171 6.996 ( 0.000 1.171 0.000) 1.171 7.011 ( -0.000 0.908 0.000) 0.908 7.011 ( 0.000 0.908 0.000) 0.908 ======================= Grid point 170 (55/63) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 0.000 9.235 -3.944) 10.042 1.149 ( 0.000 9.235 3.944) 10.042 1.346 ( 0.000 10.690 -5.312) 11.937 1.346 ( 0.000 10.690 5.312) 11.937 1.463 ( 0.000 3.094 -6.079) 6.821 1.463 ( 0.000 3.094 6.079) 6.821 1.658 ( 0.000 1.993 -0.068) 1.994 1.658 ( 0.000 1.993 0.068) 1.994 1.707 ( 0.000 1.128 -1.028) 1.526 1.707 ( 0.000 1.128 1.028) 1.526 1.765 ( 0.000 4.383 -0.656) 4.432 1.765 ( 0.000 4.383 0.656) 4.432 1.831 ( 0.000 -3.924 -4.280) 5.807 1.831 ( 0.000 -3.924 4.280) 5.807 1.976 ( 0.000 3.686 -1.705) 4.061 1.976 ( 0.000 3.686 1.705) 4.061 2.009 ( 0.000 -0.408 -3.084) 3.111 2.009 ( 0.000 -0.408 3.084) 3.111 2.036 ( 0.000 3.691 -0.325) 3.706 2.036 ( 0.000 3.691 0.325) 3.706 2.099 ( 0.000 0.931 -3.733) 3.848 2.099 ( 0.000 0.931 3.733) 3.848 2.168 ( 0.000 1.995 -2.439) 3.151 2.168 ( 0.000 1.995 2.439) 3.151 2.396 ( 0.000 0.862 -0.192) 0.883 2.396 ( 0.000 0.862 0.192) 0.883 2.489 ( 0.000 -0.962 -3.775) 3.896 2.489 ( 0.000 -0.962 3.775) 3.896 2.541 ( 0.000 -0.492 -5.438) 5.460 2.541 ( 0.000 -0.492 5.438) 5.460 2.631 ( 0.000 0.146 -5.328) 5.330 2.631 ( 0.000 0.146 5.328) 5.330 2.677 ( 0.000 7.525 -7.177) 10.398 2.677 ( 0.000 7.525 7.177) 10.398 2.804 ( 0.000 5.411 -0.064) 5.412 2.804 ( 0.000 5.411 0.064) 5.412 3.386 ( 0.000 2.101 -0.369) 2.133 3.386 ( 0.000 2.101 0.369) 2.133 3.553 ( 0.000 0.939 -2.575) 2.741 3.553 ( 0.000 0.939 2.575) 2.741 3.669 ( 0.000 0.965 -1.520) 1.801 3.669 ( 0.000 0.965 1.520) 1.801 3.736 ( 0.000 0.212 -1.162) 1.181 3.736 ( 0.000 0.212 1.162) 1.181 3.802 ( 0.000 1.913 -0.758) 2.058 3.802 ( 0.000 1.913 0.758) 2.058 3.853 ( 0.000 0.579 -4.189) 4.229 3.853 ( 0.000 0.579 4.189) 4.229 3.969 ( 0.000 0.340 -0.978) 1.036 3.969 ( 0.000 0.340 0.978) 1.036 4.127 ( 0.000 -3.314 -8.745) 9.352 4.127 ( 0.000 -3.314 8.745) 9.352 4.306 ( 0.000 1.660 -0.780) 1.834 4.306 ( 0.000 1.660 0.780) 1.834 4.369 ( 0.000 -1.696 -0.764) 1.860 4.369 ( 0.000 -1.696 0.764) 1.860 4.890 ( 0.000 7.737 -1.801) 7.944 4.890 ( 0.000 7.737 1.801) 7.944 4.973 ( 0.000 6.831 -2.977) 7.452 4.973 ( 0.000 6.831 2.977) 7.452 5.559 ( 0.000 -2.963 -0.654) 3.035 5.559 ( 0.000 -2.963 0.654) 3.035 5.671 ( 0.000 -3.453 -1.066) 3.614 5.671 ( 0.000 -3.453 1.066) 3.614 6.444 ( 0.000 -1.510 -0.262) 1.533 6.444 ( 0.000 -1.510 0.262) 1.533 6.517 ( 0.000 -2.969 -0.071) 2.970 6.517 ( 0.000 -2.969 0.071) 2.970 7.002 ( 0.000 1.414 -0.039) 1.414 7.002 ( 0.000 1.414 0.039) 1.414 7.053 ( 0.000 0.947 -0.104) 0.953 7.053 ( 0.000 0.947 0.104) 0.953 ======================= Grid point 172 (56/63) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 3.122 8.077 -3.890) 9.493 1.188 ( 3.122 8.077 3.890) 9.493 1.334 ( -1.521 6.925 -2.729) 7.597 1.334 ( -1.521 6.925 2.729) 7.597 1.474 ( 1.881 6.940 -3.905) 8.182 1.474 ( 1.881 6.940 3.905) 8.182 1.606 ( -3.391 2.822 -1.648) 4.709 1.606 ( -3.391 2.822 1.648) 4.709 1.711 ( 0.033 -0.577 -2.763) 2.823 1.711 ( 0.033 -0.577 2.763) 2.823 1.785 ( -1.236 2.702 -1.772) 3.460 1.785 ( -1.236 2.702 1.772) 3.460 1.843 ( 3.528 1.956 -2.908) 4.973 1.843 ( 3.528 1.956 2.908) 4.973 1.930 ( -4.091 3.494 -1.029) 5.477 1.930 ( -4.091 3.494 1.029) 5.477 1.981 ( 0.041 0.862 -1.600) 1.818 1.981 ( 0.041 0.862 1.600) 1.818 2.065 ( 1.846 1.067 -0.848) 2.295 2.065 ( 1.846 1.067 0.848) 2.295 2.128 ( -2.283 3.435 -1.220) 4.301 2.128 ( -2.283 3.435 1.220) 4.301 2.164 ( 1.468 -1.691 -1.192) 2.537 2.164 ( 1.468 -1.691 1.192) 2.537 2.391 ( 1.114 1.457 -1.107) 2.142 2.391 ( 1.114 1.457 1.107) 2.142 2.495 ( -0.008 -1.408 -4.030) 4.269 2.495 ( -0.008 -1.408 4.030) 4.269 2.550 ( 0.576 -0.611 -4.225) 4.308 2.550 ( 0.576 -0.611 4.225) 4.308 2.620 ( -1.160 -1.806 -3.037) 3.719 2.620 ( -1.160 -1.806 3.037) 3.719 2.694 ( 1.699 9.013 -4.433) 10.187 2.694 ( 1.699 9.013 4.433) 10.187 2.789 ( -1.473 6.106 -0.385) 6.293 2.789 ( -1.473 6.106 0.385) 6.293 3.409 ( 2.207 1.964 -0.779) 3.055 3.409 ( 2.207 1.964 0.779) 3.055 3.530 ( -2.276 1.281 -2.095) 3.348 3.530 ( -2.276 1.281 2.095) 3.348 3.674 ( 0.585 0.664 -1.465) 1.712 3.674 ( 0.585 0.664 1.465) 1.712 3.742 ( 0.376 -0.078 -0.629) 0.737 3.742 ( 0.376 -0.078 0.629) 0.737 3.790 ( -0.792 1.985 -1.388) 2.549 3.790 ( -0.792 1.985 1.388) 2.549 3.862 ( 0.458 0.654 -1.974) 2.130 3.862 ( 0.458 0.654 1.974) 2.130 3.977 ( 0.928 0.373 -0.751) 1.251 3.977 ( 0.928 0.373 0.751) 1.251 4.095 ( -2.669 -2.628 -6.392) 7.409 4.095 ( -2.669 -2.628 6.392) 7.409 4.321 ( 1.054 0.576 -0.600) 1.343 4.321 ( 1.054 0.576 0.600) 1.343 4.379 ( 0.771 -1.412 -0.412) 1.661 4.379 ( 0.771 -1.412 0.412) 1.661 4.892 ( 0.144 8.151 -1.400) 8.271 4.892 ( 0.144 8.151 1.400) 8.271 4.965 ( -0.662 6.713 -2.239) 7.107 4.965 ( -0.662 6.713 2.239) 7.107 5.572 ( 1.257 -3.004 -0.755) 3.343 5.572 ( 1.257 -3.004 0.755) 3.343 5.652 ( -1.749 -3.274 -0.946) 3.831 5.652 ( -1.749 -3.274 0.946) 3.831 6.457 ( 1.122 -1.820 -0.378) 2.172 6.457 ( 1.122 -1.820 0.378) 2.172 6.511 ( -0.558 -2.937 -0.189) 2.995 6.511 ( -0.558 -2.937 0.189) 2.995 7.010 ( 0.669 1.374 -0.270) 1.552 7.010 ( 0.669 1.374 0.270) 1.552 7.046 ( -0.653 1.018 -0.211) 1.228 7.046 ( -0.653 1.018 0.211) 1.228 ======================= Grid point 174 (57/63) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 0.000 6.277 0.000) 6.277 1.234 ( 0.000 6.277 0.000) 6.277 1.302 ( -0.000 5.801 0.000) 5.801 1.302 ( 0.000 5.801 0.000) 5.801 1.538 ( -0.000 8.876 -0.000) 8.876 1.538 ( 0.000 8.876 0.000) 8.876 1.539 ( 0.000 3.190 -0.000) 3.190 1.539 ( 0.000 3.190 0.000) 3.190 1.714 ( 0.000 -0.624 0.000) 0.624 1.714 ( 0.000 -0.624 0.000) 0.624 1.758 ( -0.000 4.554 -0.000) 4.554 1.758 ( 0.000 4.554 0.000) 4.554 1.872 ( 0.000 1.241 0.000) 1.241 1.872 ( 0.000 1.241 0.000) 1.241 1.907 ( 0.000 2.473 0.000) 2.473 1.907 ( -0.000 2.473 0.000) 2.473 2.018 ( -0.000 3.311 -0.000) 3.311 2.018 ( 0.000 3.311 0.000) 3.311 2.033 ( -0.000 1.328 0.000) 1.328 2.033 ( 0.000 1.328 0.000) 1.328 2.095 ( 0.000 1.579 0.000) 1.579 2.095 ( 0.000 1.579 0.000) 1.579 2.185 ( 0.000 -1.888 -0.000) 1.888 2.185 ( -0.000 -1.888 0.000) 1.888 2.426 ( 0.000 2.287 0.000) 2.287 2.426 ( 0.000 2.287 0.000) 2.287 2.486 ( -0.000 -2.332 0.000) 2.332 2.486 ( 0.000 -2.332 0.000) 2.332 2.553 ( 0.000 -1.908 0.000) 1.908 2.553 ( 0.000 -1.908 0.000) 1.908 2.603 ( -0.000 -1.161 -0.000) 1.161 2.603 ( 0.000 -1.161 0.000) 1.161 2.728 ( -0.000 6.942 -0.000) 6.942 2.728 ( 0.000 6.942 0.000) 6.942 2.758 ( 0.000 8.641 -0.000) 8.641 2.758 ( 0.000 8.641 0.000) 8.641 3.464 ( -0.000 2.105 -0.000) 2.105 3.464 ( -0.000 2.105 0.000) 2.105 3.473 ( 0.000 1.234 -0.000) 1.234 3.473 ( 0.000 1.234 0.000) 1.234 3.684 ( 0.000 0.340 0.000) 0.340 3.684 ( 0.000 0.340 0.000) 0.340 3.744 ( -0.000 -0.397 -0.000) 0.397 3.744 ( 0.000 -0.397 0.000) 0.397 3.782 ( 0.000 2.288 -0.000) 2.288 3.782 ( 0.000 2.288 0.000) 2.288 3.865 ( 0.000 0.754 0.000) 0.754 3.865 ( -0.000 0.754 0.000) 0.754 3.998 ( 0.000 0.468 0.000) 0.468 3.998 ( 0.000 0.468 0.000) 0.468 4.054 ( 0.000 -2.340 0.000) 2.340 4.054 ( 0.000 -2.340 0.000) 2.340 4.334 ( 0.000 -0.199 0.000) 0.199 4.334 ( 0.000 -0.199 0.000) 0.199 4.388 ( 0.000 -1.213 0.000) 1.213 4.388 ( 0.000 -1.213 0.000) 1.213 4.894 ( 0.000 8.668 0.000) 8.668 4.894 ( 0.000 8.668 0.000) 8.668 4.956 ( 0.000 6.497 -0.000) 6.497 4.956 ( 0.000 6.497 0.000) 6.497 5.599 ( -0.000 -3.223 0.000) 3.223 5.599 ( 0.000 -3.223 0.000) 3.223 5.618 ( 0.000 -2.928 0.000) 2.928 5.618 ( -0.000 -2.928 0.000) 2.928 6.475 ( 0.000 -2.120 0.000) 2.120 6.475 ( 0.000 -2.120 0.000) 2.120 6.501 ( -0.000 -2.903 0.000) 2.903 6.501 ( 0.000 -2.903 0.000) 2.903 7.023 ( 0.000 1.311 0.000) 1.311 7.023 ( 0.000 1.311 0.000) 1.311 7.033 ( -0.000 1.112 0.000) 1.112 7.033 ( 0.000 1.112 0.000) 1.112 ======================= Grid point 180 (58/63) ======================= q-point: ( 0.00 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 0.000 7.210 -3.372) 7.959 1.317 ( 0.000 7.210 3.372) 7.959 1.480 ( 0.000 2.708 -2.967) 4.017 1.480 ( 0.000 2.708 2.967) 4.017 1.566 ( 0.000 4.017 -4.762) 6.230 1.566 ( 0.000 4.017 4.762) 6.230 1.673 ( 0.000 -0.697 -0.636) 0.944 1.673 ( 0.000 -0.697 0.636) 0.944 1.703 ( 0.000 1.729 -2.154) 2.762 1.703 ( 0.000 1.729 2.154) 2.762 1.780 ( 0.000 0.211 -2.170) 2.181 1.780 ( 0.000 0.211 2.170) 2.181 1.856 ( 0.000 2.871 -2.675) 3.924 1.856 ( 0.000 2.871 2.675) 3.924 1.979 ( 0.000 -0.827 -1.117) 1.390 1.979 ( 0.000 -0.827 1.117) 1.390 1.998 ( 0.000 -2.116 -3.076) 3.733 1.998 ( 0.000 -2.116 3.076) 3.733 2.111 ( 0.000 0.076 -1.062) 1.064 2.111 ( 0.000 0.076 1.062) 1.064 2.133 ( 0.000 4.923 -0.496) 4.948 2.133 ( 0.000 4.923 0.496) 4.948 2.218 ( 0.000 2.501 -0.275) 2.516 2.218 ( 0.000 2.501 0.275) 2.516 2.403 ( 0.000 0.280 -2.194) 2.212 2.403 ( 0.000 0.280 2.194) 2.212 2.460 ( 0.000 -1.723 -5.795) 6.046 2.460 ( 0.000 -1.723 5.795) 6.046 2.510 ( 0.000 -1.992 -4.429) 4.857 2.510 ( 0.000 -1.992 4.429) 4.857 2.587 ( 0.000 -1.939 -2.944) 3.525 2.587 ( 0.000 -1.939 2.944) 3.525 2.773 ( 0.000 0.545 -1.949) 2.024 2.773 ( 0.000 0.545 1.949) 2.024 2.947 ( 0.000 7.386 -2.197) 7.706 2.947 ( 0.000 7.386 2.197) 7.706 3.431 ( 0.000 1.887 -0.023) 1.887 3.431 ( 0.000 1.887 0.023) 1.887 3.577 ( 0.000 1.622 -2.419) 2.912 3.577 ( 0.000 1.622 2.419) 2.912 3.667 ( 0.000 -1.104 -1.592) 1.938 3.667 ( 0.000 -1.104 1.592) 1.938 3.724 ( 0.000 -0.756 -1.710) 1.869 3.724 ( 0.000 -0.756 1.710) 1.869 3.846 ( 0.000 2.053 -0.012) 2.054 3.846 ( 0.000 2.053 0.012) 2.054 3.884 ( 0.000 1.841 -2.596) 3.182 3.884 ( 0.000 1.841 2.596) 3.182 3.965 ( 0.000 -0.424 -0.496) 0.652 3.965 ( 0.000 -0.424 0.496) 0.652 4.058 ( 0.000 -3.285 -6.517) 7.298 4.058 ( 0.000 -3.285 6.517) 7.298 4.341 ( 0.000 1.418 -0.211) 1.433 4.341 ( 0.000 1.418 0.211) 1.433 4.349 ( 0.000 -0.358 -0.295) 0.464 4.349 ( 0.000 -0.358 0.295) 0.464 5.058 ( 0.000 8.326 -1.452) 8.451 5.058 ( 0.000 8.326 1.452) 8.451 5.115 ( 0.000 6.744 -1.238) 6.856 5.115 ( 0.000 6.744 1.238) 6.856 5.466 ( 0.000 -5.756 -0.481) 5.776 5.466 ( 0.000 -5.756 0.481) 5.776 5.577 ( 0.000 -5.282 -0.273) 5.289 5.577 ( 0.000 -5.282 0.273) 5.289 6.425 ( 0.000 -0.397 -0.181) 0.437 6.425 ( 0.000 -0.397 0.181) 0.437 6.464 ( 0.000 -2.183 -0.011) 2.183 6.464 ( 0.000 -2.183 0.011) 2.183 7.026 ( 0.000 0.847 -0.045) 0.848 7.026 ( 0.000 0.847 0.045) 0.848 7.068 ( 0.000 0.475 -0.109) 0.487 7.068 ( 0.000 0.475 0.109) 0.487 ======================= Grid point 182 (59/63) ======================= q-point: ( 0.25 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 2.030 6.781 -3.387) 7.847 1.342 ( 2.030 6.781 3.387) 7.847 1.445 ( -2.518 4.387 -1.560) 5.293 1.445 ( -2.518 4.387 1.560) 5.293 1.567 ( 0.240 0.714 -2.749) 2.851 1.567 ( 0.240 0.714 2.749) 2.851 1.657 ( -2.610 1.493 -2.243) 3.751 1.657 ( -2.610 1.493 2.243) 3.751 1.700 ( 0.752 1.108 -1.878) 2.306 1.700 ( 0.752 1.108 1.878) 2.306 1.803 ( 2.232 0.789 -1.143) 2.629 1.803 ( 2.232 0.789 1.143) 2.629 1.882 ( 1.429 0.738 -2.851) 3.273 1.882 ( 1.429 0.738 2.851) 3.273 1.963 ( 0.523 1.224 -0.814) 1.560 1.963 ( 0.523 1.224 0.814) 1.560 2.026 ( 0.732 0.026 -1.677) 1.830 2.026 ( 0.732 0.026 1.677) 1.830 2.090 ( -0.727 1.162 -2.256) 2.639 2.090 ( -0.727 1.162 2.256) 2.639 2.129 ( -0.571 1.406 -1.464) 2.108 2.129 ( -0.571 1.406 1.464) 2.108 2.216 ( -1.586 4.009 -1.250) 4.489 2.216 ( -1.586 4.009 1.250) 4.489 2.395 ( 0.528 -0.785 -1.208) 1.534 2.395 ( 0.528 -0.785 1.208) 1.534 2.459 ( -0.196 -1.815 -3.095) 3.594 2.459 ( -0.196 -1.815 3.095) 3.594 2.518 ( 0.210 -2.184 -2.078) 3.022 2.518 ( 0.210 -2.184 2.078) 3.022 2.557 ( -2.204 -3.162 -2.596) 4.647 2.557 ( -2.204 -3.162 2.596) 4.647 2.815 ( 3.317 2.526 -1.628) 4.476 2.815 ( 3.317 2.526 1.628) 4.476 2.931 ( -1.490 6.729 -2.146) 7.218 2.931 ( -1.490 6.729 2.146) 7.218 3.453 ( 2.119 2.048 -0.659) 3.019 3.453 ( 2.119 2.048 0.659) 3.019 3.561 ( -1.794 1.778 -2.119) 3.297 3.561 ( -1.794 1.778 2.119) 3.297 3.671 ( 0.537 -0.823 -1.729) 1.989 3.671 ( 0.537 -0.823 1.729) 1.989 3.720 ( -0.374 -1.391 -1.593) 2.148 3.720 ( -0.374 -1.391 1.593) 2.148 3.839 ( -0.509 2.369 -0.564) 2.488 3.839 ( -0.509 2.369 0.564) 2.488 3.884 ( -0.040 1.098 -1.346) 1.737 3.884 ( -0.040 1.098 1.346) 1.737 3.974 ( 0.904 -0.411 -0.094) 0.998 3.974 ( 0.904 -0.411 0.094) 0.998 4.039 ( -1.671 -2.600 -5.165) 6.019 4.039 ( -1.671 -2.600 5.165) 6.019 4.341 ( 0.198 1.023 -0.262) 1.075 4.341 ( 0.198 1.023 0.262) 1.075 4.363 ( 0.842 -0.308 -0.085) 0.901 4.363 ( 0.842 -0.308 0.085) 0.901 5.064 ( 0.543 8.384 -1.302) 8.502 5.064 ( 0.543 8.384 1.302) 8.502 5.108 ( -0.620 6.924 -1.155) 7.047 5.108 ( -0.620 6.924 1.155) 7.047 5.479 ( 1.272 -5.684 -0.579) 5.853 5.479 ( 1.272 -5.684 0.579) 5.853 5.558 ( -1.707 -5.391 -0.475) 5.674 5.558 ( -1.707 -5.391 0.475) 5.674 6.432 ( 0.626 -0.679 -0.206) 0.946 6.432 ( 0.626 -0.679 0.206) 0.946 6.461 ( -0.336 -1.999 -0.055) 2.028 6.461 ( -0.336 -1.999 0.055) 2.028 7.032 ( 0.580 0.804 -0.138) 1.001 7.032 ( 0.580 0.804 0.138) 1.001 7.062 ( -0.542 0.521 -0.142) 0.765 7.062 ( -0.542 0.521 0.142) 0.765 ======================= Grid point 184 (60/63) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 0.000 6.817 -0.000) 6.817 1.372 ( 0.000 6.817 0.000) 6.817 1.411 ( -0.000 4.792 0.000) 4.792 1.411 ( 0.000 4.792 0.000) 4.792 1.573 ( 0.000 0.877 0.000) 0.877 1.573 ( -0.000 0.877 0.000) 0.877 1.618 ( -0.000 -0.030 0.000) 0.030 1.618 ( 0.000 -0.030 0.000) 0.030 1.716 ( 0.000 0.436 0.000) 0.436 1.716 ( 0.000 0.436 0.000) 0.436 1.820 ( 0.000 -1.302 0.000) 1.302 1.820 ( -0.000 -1.302 0.000) 1.302 1.936 ( 0.000 2.995 -0.000) 2.995 1.936 ( 0.000 2.995 0.000) 2.995 1.937 ( -0.000 4.429 -0.000) 4.429 1.937 ( 0.000 4.429 0.000) 4.429 2.038 ( 0.000 0.172 0.000) 0.172 2.038 ( 0.000 0.172 0.000) 0.172 2.092 ( -0.000 3.597 -0.000) 3.597 2.092 ( -0.000 3.597 0.000) 3.597 2.130 ( 0.000 -2.381 -0.000) 2.381 2.130 ( 0.000 -2.381 0.000) 2.381 2.169 ( 0.000 4.054 0.000) 4.054 2.169 ( 0.000 4.054 0.000) 4.054 2.427 ( -0.000 -2.863 -0.000) 2.863 2.427 ( 0.000 -2.863 0.000) 2.863 2.444 ( -0.000 -0.659 0.000) 0.659 2.444 ( 0.000 -0.659 0.000) 0.659 2.506 ( 0.000 -2.221 -0.000) 2.221 2.506 ( -0.000 -2.221 0.000) 2.221 2.540 ( 0.000 -3.706 -0.000) 3.706 2.540 ( 0.000 -3.706 0.000) 3.706 2.868 ( 0.000 5.541 -0.000) 5.541 2.868 ( 0.000 5.541 0.000) 5.541 2.900 ( 0.000 4.634 0.000) 4.634 2.900 ( 0.000 4.634 0.000) 4.634 3.506 ( -0.000 1.954 -0.000) 1.954 3.506 ( -0.000 1.954 0.000) 1.954 3.510 ( 0.000 2.141 -0.000) 2.141 3.510 ( 0.000 2.141 0.000) 2.141 3.681 ( 0.000 -0.387 0.000) 0.387 3.681 ( 0.000 -0.387 0.000) 0.387 3.713 ( -0.000 -2.124 -0.000) 2.124 3.713 ( 0.000 -2.124 0.000) 2.124 3.833 ( 0.000 2.448 -0.000) 2.448 3.833 ( 0.000 2.448 0.000) 2.448 3.883 ( -0.000 0.597 0.000) 0.597 3.883 ( 0.000 0.597 0.000) 0.597 3.996 ( 0.000 -0.471 -0.000) 0.471 3.996 ( -0.000 -0.471 0.000) 0.471 4.008 ( -0.000 -1.920 -0.000) 1.920 4.008 ( 0.000 -1.920 0.000) 1.920 4.344 ( 0.000 0.915 0.000) 0.915 4.344 ( 0.000 0.915 0.000) 0.915 4.373 ( -0.000 -0.516 0.000) 0.516 4.373 ( 0.000 -0.516 0.000) 0.516 5.073 ( 0.000 8.528 0.000) 8.528 5.073 ( -0.000 8.528 0.000) 8.528 5.098 ( 0.000 7.019 -0.000) 7.019 5.098 ( 0.000 7.019 0.000) 7.019 5.507 ( -0.000 -5.296 -0.000) 5.296 5.507 ( 0.000 -5.296 0.000) 5.296 5.524 ( 0.000 -5.820 0.000) 5.820 5.524 ( -0.000 -5.820 0.000) 5.820 6.442 ( 0.000 -1.075 0.000) 1.075 6.442 ( 0.000 -1.075 0.000) 1.075 6.454 ( -0.000 -1.699 0.000) 1.699 6.454 ( 0.000 -1.699 0.000) 1.699 7.045 ( 0.000 0.783 0.000) 0.783 7.045 ( 0.000 0.783 0.000) 0.783 7.050 ( -0.000 0.545 0.000) 0.545 7.050 ( 0.000 0.545 0.000) 0.545 ======================= Grid point 190 (61/63) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 0.000 0.000 -0.000) 0.000 1.420 ( 0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.567 ( 0.000 0.000 0.000) 0.000 1.567 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 -0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.764 ( 0.000 0.000 -0.000) 0.000 1.764 ( 0.000 0.000 0.000) 0.000 1.790 ( 0.000 0.000 -0.000) 0.000 1.790 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 -0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 -0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 2.109 ( 0.000 0.000 -0.000) 0.000 2.109 ( 0.000 0.000 0.000) 0.000 2.198 ( 0.000 0.000 -0.000) 0.000 2.198 ( 0.000 -0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.413 ( 0.000 0.000 -0.000) 0.000 2.413 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 -0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 -0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.568 ( 0.000 0.000 -0.000) 0.000 2.568 ( 0.000 0.000 0.000) 0.000 2.766 ( 0.000 0.000 -0.000) 0.000 2.766 ( 0.000 0.000 0.000) 0.000 3.029 ( 0.000 0.000 -0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.451 ( 0.000 0.000 -0.000) 0.000 3.451 ( 0.000 0.000 0.000) 0.000 3.606 ( 0.000 0.000 0.000) 0.000 3.606 ( 0.000 0.000 0.000) 0.000 3.641 ( 0.000 0.000 -0.000) 0.000 3.641 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 -0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 3.907 ( 0.000 0.000 -0.000) 0.000 3.907 ( 0.000 0.000 0.000) 0.000 3.962 ( 0.000 0.000 -0.000) 0.000 3.962 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 -0.000 -0.000) 0.000 4.016 ( 0.000 -0.000 0.000) 0.000 4.346 ( 0.000 0.000 -0.000) 0.000 4.346 ( 0.000 0.000 0.000) 0.000 4.357 ( 0.000 0.000 -0.000) 0.000 4.357 ( 0.000 0.000 0.000) 0.000 5.169 ( 0.000 0.000 0.000) 0.000 5.169 ( 0.000 0.000 0.000) 0.000 5.202 ( 0.000 0.000 0.000) 0.000 5.202 ( 0.000 0.000 0.000) 0.000 5.378 ( 0.000 0.000 -0.000) 0.000 5.378 ( 0.000 0.000 0.000) 0.000 5.507 ( 0.000 0.000 -0.000) 0.000 5.507 ( 0.000 0.000 0.000) 0.000 6.427 ( 0.000 0.000 0.000) 0.000 6.427 ( 0.000 0.000 0.000) 0.000 6.436 ( 0.000 -0.000 0.000) 0.000 6.436 ( 0.000 0.000 0.000) 0.000 7.035 ( 0.000 0.000 -0.000) 0.000 7.035 ( 0.000 0.000 0.000) 0.000 7.072 ( 0.000 0.000 0.000) 0.000 7.072 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 194 (62/63) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 1.269 0.000 -0.000) 1.269 1.434 ( 1.269 0.000 0.000) 1.269 1.483 ( -0.134 0.000 -0.000) 0.134 1.483 ( -0.134 0.000 0.000) 0.134 1.550 ( -0.089 0.000 0.000) 0.089 1.550 ( -0.089 0.000 0.000) 0.089 1.675 ( -2.459 0.000 -0.000) 2.459 1.675 ( -2.459 0.000 0.000) 2.459 1.727 ( -1.161 0.000 0.000) 1.161 1.727 ( -1.161 0.000 0.000) 1.161 1.794 ( -1.945 0.000 0.000) 1.945 1.794 ( -1.945 0.000 0.000) 1.945 1.911 ( 5.422 0.000 -0.000) 5.422 1.911 ( 5.422 0.000 0.000) 5.422 1.976 ( 1.474 0.000 -0.000) 1.474 1.976 ( 1.474 0.000 0.000) 1.474 2.006 ( 2.413 0.000 -0.000) 2.413 2.006 ( 2.413 0.000 0.000) 2.413 2.087 ( -1.422 0.000 -0.000) 1.422 2.087 ( -1.422 0.000 0.000) 1.422 2.179 ( -1.488 0.000 -0.000) 1.488 2.179 ( -1.488 0.000 0.000) 1.488 2.261 ( -0.326 0.000 0.000) 0.326 2.261 ( -0.326 0.000 0.000) 0.326 2.383 ( -1.190 0.000 -0.000) 1.190 2.383 ( -1.190 0.000 0.000) 1.190 2.438 ( 0.010 0.000 -0.000) 0.010 2.438 ( 0.010 0.000 0.000) 0.010 2.487 ( 0.029 0.000 -0.000) 0.029 2.487 ( 0.029 0.000 0.000) 0.029 2.519 ( -3.119 0.000 -0.000) 3.119 2.519 ( -3.119 0.000 0.000) 3.119 2.835 ( 5.187 0.000 -0.000) 5.187 2.835 ( 5.187 0.000 0.000) 5.187 3.005 ( -2.408 0.000 -0.000) 2.408 3.005 ( -2.408 0.000 0.000) 2.408 3.476 ( 2.338 0.000 -0.000) 2.338 3.476 ( 2.338 0.000 0.000) 2.338 3.587 ( -1.911 0.000 -0.000) 1.911 3.587 ( -1.911 0.000 0.000) 1.911 3.653 ( 1.145 0.000 -0.000) 1.145 3.653 ( 1.145 0.000 0.000) 1.145 3.706 ( -1.057 0.000 0.000) 1.057 3.706 ( -1.057 0.000 0.000) 1.057 3.868 ( 0.029 0.000 -0.000) 0.029 3.868 ( 0.029 0.000 0.000) 0.029 3.895 ( -1.091 0.000 -0.000) 1.091 3.895 ( -1.091 0.000 0.000) 1.091 3.969 ( 0.724 0.000 -0.000) 0.724 3.969 ( 0.724 0.000 0.000) 0.724 4.008 ( -0.779 0.000 -0.000) 0.779 4.008 ( -0.779 0.000 0.000) 0.779 4.352 ( 0.533 0.000 -0.000) 0.533 4.352 ( 0.533 0.000 0.000) 0.533 4.361 ( 0.251 0.000 0.000) 0.251 4.361 ( 0.251 0.000 0.000) 0.251 5.174 ( 0.517 0.000 0.000) 0.517 5.174 ( 0.517 0.000 0.000) 0.517 5.198 ( -0.421 0.000 0.000) 0.421 5.198 ( -0.421 0.000 0.000) 0.421 5.394 ( 1.557 0.000 -0.000) 1.557 5.394 ( 1.557 0.000 0.000) 1.557 5.485 ( -2.012 0.000 -0.000) 2.012 5.485 ( -2.012 0.000 0.000) 2.012 6.429 ( 0.231 0.000 0.000) 0.231 6.429 ( 0.231 0.000 0.000) 0.231 6.436 ( -0.013 -0.000 0.000) 0.013 6.436 ( -0.013 0.000 0.000) 0.013 7.040 ( 0.539 0.000 -0.000) 0.539 7.040 ( 0.539 0.000 0.000) 0.539 7.067 ( -0.500 0.000 0.000) 0.500 7.067 ( -0.500 0.000 0.000) 0.500 ======================= Grid point 198 (63/63) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( -0.924 -0.733 0.000) 1.179 1.463 ( -0.924 -0.733 0.000) 1.179 1.463 ( 0.924 0.733 0.000) 1.179 1.463 ( 0.924 0.733 0.000) 1.179 1.593 ( -3.106 -0.906 0.000) 3.235 1.593 ( -3.106 -0.906 0.000) 3.235 1.593 ( 3.106 0.906 -0.000) 3.235 1.593 ( 3.106 0.906 0.000) 3.235 1.747 ( -0.616 -3.288 -0.000) 3.345 1.747 ( -0.616 -3.288 0.000) 3.345 1.747 ( 0.616 3.288 0.000) 3.345 1.747 ( 0.616 3.288 0.000) 3.345 1.992 ( -0.910 -0.000 -0.000) 0.910 1.992 ( -0.910 -0.000 0.000) 0.910 1.992 ( 0.910 0.000 -0.000) 0.910 1.992 ( 0.910 0.000 0.000) 0.910 2.059 ( -0.704 -2.435 -0.000) 2.535 2.059 ( -0.704 -2.435 0.000) 2.535 2.059 ( 0.704 2.435 0.000) 2.535 2.059 ( 0.704 2.435 0.000) 2.535 2.187 ( -2.138 -2.408 0.000) 3.221 2.187 ( -2.138 -2.408 0.000) 3.221 2.187 ( 2.138 2.408 0.000) 3.221 2.187 ( 2.138 2.408 0.000) 3.221 2.412 ( -1.579 -1.227 -0.000) 2.000 2.412 ( -1.579 -1.227 0.000) 2.000 2.412 ( 1.579 1.227 -0.000) 2.000 2.412 ( 1.579 1.227 -0.000) 2.000 2.488 ( -0.026 -0.888 0.000) 0.888 2.488 ( -0.026 -0.888 0.000) 0.888 2.488 ( 0.026 0.888 -0.000) 0.888 2.488 ( 0.026 0.888 0.000) 0.888 2.935 ( -4.046 -0.410 0.000) 4.067 2.935 ( -4.046 -0.410 0.000) 4.067 2.935 ( 4.046 0.410 -0.000) 4.067 2.935 ( 4.046 0.410 0.000) 4.067 3.534 ( -3.102 -0.022 -0.000) 3.103 3.534 ( -3.102 -0.022 0.000) 3.103 3.534 ( 3.102 0.022 -0.000) 3.103 3.534 ( 3.102 0.022 0.000) 3.103 3.680 ( -0.977 -0.540 0.000) 1.116 3.680 ( -0.977 -0.540 0.000) 1.116 3.680 ( 0.977 0.540 0.000) 1.116 3.680 ( 0.977 0.540 0.000) 1.116 3.874 ( -0.176 -1.426 -0.000) 1.436 3.874 ( -0.176 -1.426 0.000) 1.436 3.874 ( 0.176 1.426 0.000) 1.436 3.874 ( 0.176 1.426 0.000) 1.436 3.988 ( -1.091 0.000 -0.000) 1.091 3.988 ( -1.091 0.000 0.000) 1.091 3.988 ( 1.091 0.000 -0.000) 1.091 3.988 ( 1.091 0.000 0.000) 1.091 4.361 ( -0.047 -0.690 0.000) 0.692 4.361 ( -0.047 -0.690 0.000) 0.692 4.361 ( 0.047 0.690 0.000) 0.692 4.361 ( 0.047 0.690 0.000) 0.692 5.187 ( -0.348 -0.427 0.000) 0.551 5.187 ( -0.348 -0.427 0.000) 0.551 5.187 ( 0.348 0.427 0.000) 0.551 5.187 ( 0.348 0.427 0.000) 0.551 5.437 ( -2.326 -0.209 -0.000) 2.335 5.437 ( -2.326 -0.209 0.000) 2.335 5.437 ( 2.326 0.209 -0.000) 2.335 5.437 ( 2.326 0.209 0.000) 2.335 6.434 ( -0.059 -0.283 0.000) 0.289 6.434 ( -0.059 -0.283 0.000) 0.289 6.434 ( 0.059 0.283 0.000) 0.289 6.434 ( 0.059 0.283 0.000) 0.289 7.054 ( -0.687 -0.051 0.000) 0.689 7.054 ( -0.687 -0.051 0.000) 0.689 7.054 ( 0.687 0.051 0.000) 0.689 7.054 ( 0.687 0.051 0.000) 0.689 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 106.193 108.573 97.030 0.000 0.000 0.000 3/13824 20.0 16.080 22.383 14.362 0.000 0.000 -0.000 3/13824 30.0 6.503 10.140 5.974 0.000 0.000 -0.000 3/13824 40.0 3.718 6.008 3.505 0.000 0.000 -0.000 3/13824 50.0 2.519 4.135 2.419 0.000 0.000 -0.000 3/13824 60.0 1.885 3.122 1.832 0.000 0.000 -0.000 3/13824 70.0 1.501 2.502 1.472 0.000 0.000 -0.000 3/13824 80.0 1.248 2.089 1.230 0.000 0.000 -0.000 3/13824 90.0 1.069 1.795 1.058 0.000 0.000 -0.000 3/13824 100.0 0.935 1.575 0.929 0.000 0.000 -0.000 3/13824 110.0 0.833 1.405 0.828 0.000 0.000 -0.000 3/13824 120.0 0.751 1.269 0.748 0.000 0.000 -0.000 3/13824 130.0 0.684 1.158 0.683 0.000 0.000 -0.000 3/13824 140.0 0.628 1.065 0.628 0.000 0.000 -0.000 3/13824 150.0 0.582 0.987 0.581 0.000 0.000 -0.000 3/13824 160.0 0.541 0.919 0.542 0.000 0.000 -0.000 3/13824 170.0 0.507 0.861 0.507 0.000 0.000 -0.000 3/13824 180.0 0.476 0.810 0.477 0.000 0.000 -0.000 3/13824 190.0 0.449 0.764 0.450 0.000 0.000 -0.000 3/13824 200.0 0.425 0.724 0.426 0.000 0.000 -0.000 3/13824 210.0 0.404 0.687 0.405 0.000 0.000 -0.000 3/13824 220.0 0.384 0.655 0.385 0.000 0.000 -0.000 3/13824 230.0 0.367 0.625 0.368 0.000 0.000 -0.000 3/13824 240.0 0.351 0.598 0.352 0.000 0.000 -0.000 3/13824 250.0 0.336 0.573 0.337 0.000 0.000 -0.000 3/13824 260.0 0.323 0.550 0.324 0.000 0.000 -0.000 3/13824 270.0 0.310 0.529 0.311 0.000 0.000 -0.000 3/13824 280.0 0.299 0.510 0.300 0.000 0.000 -0.000 3/13824 290.0 0.288 0.492 0.289 0.000 0.000 -0.000 3/13824 300.0 0.278 0.475 0.279 0.000 0.000 -0.000 3/13824 310.0 0.269 0.459 0.270 0.000 0.000 -0.000 3/13824 320.0 0.260 0.445 0.261 0.000 0.000 -0.000 3/13824 330.0 0.252 0.431 0.253 0.000 0.000 -0.000 3/13824 340.0 0.245 0.418 0.246 0.000 0.000 -0.000 3/13824 350.0 0.238 0.406 0.238 0.000 0.000 -0.000 3/13824 360.0 0.231 0.394 0.232 0.000 0.000 -0.000 3/13824 370.0 0.224 0.383 0.225 0.000 0.000 -0.000 3/13824 380.0 0.218 0.373 0.219 0.000 0.000 -0.000 3/13824 390.0 0.213 0.363 0.214 0.000 0.000 -0.000 3/13824 400.0 0.207 0.354 0.208 0.000 0.000 -0.000 3/13824 410.0 0.202 0.345 0.203 0.000 0.000 -0.000 3/13824 420.0 0.197 0.337 0.198 0.000 0.000 -0.000 3/13824 430.0 0.193 0.329 0.193 0.000 0.000 -0.000 3/13824 440.0 0.188 0.322 0.189 0.000 0.000 -0.000 3/13824 450.0 0.184 0.314 0.185 0.000 0.000 -0.000 3/13824 460.0 0.180 0.308 0.181 0.000 0.000 -0.000 3/13824 470.0 0.176 0.301 0.177 0.000 0.000 -0.000 3/13824 480.0 0.172 0.295 0.173 0.000 0.000 -0.000 3/13824 490.0 0.169 0.289 0.170 0.000 0.000 -0.000 3/13824 500.0 0.165 0.283 0.166 0.000 0.000 -0.000 3/13824 510.0 0.162 0.277 0.163 0.000 0.000 -0.000 3/13824 520.0 0.159 0.272 0.160 0.000 0.000 -0.000 3/13824 530.0 0.156 0.267 0.157 0.000 0.000 -0.000 3/13824 540.0 0.153 0.262 0.154 0.000 0.000 -0.000 3/13824 550.0 0.150 0.257 0.151 0.000 0.000 -0.000 3/13824 560.0 0.147 0.252 0.148 0.000 0.000 -0.000 3/13824 570.0 0.145 0.248 0.146 0.000 0.000 -0.000 3/13824 580.0 0.142 0.243 0.143 0.000 0.000 -0.000 3/13824 590.0 0.140 0.239 0.141 0.000 0.000 -0.000 3/13824 600.0 0.138 0.235 0.138 0.000 0.000 -0.000 3/13824 610.0 0.135 0.231 0.136 0.000 0.000 -0.000 3/13824 620.0 0.133 0.228 0.134 0.000 0.000 -0.000 3/13824 630.0 0.131 0.224 0.132 0.000 0.000 -0.000 3/13824 640.0 0.129 0.221 0.130 0.000 0.000 -0.000 3/13824 650.0 0.127 0.217 0.128 0.000 0.000 -0.000 3/13824 660.0 0.125 0.214 0.126 0.000 0.000 -0.000 3/13824 670.0 0.123 0.211 0.124 0.000 0.000 -0.000 3/13824 680.0 0.121 0.208 0.122 0.000 0.000 -0.000 3/13824 690.0 0.120 0.204 0.120 0.000 0.000 -0.000 3/13824 700.0 0.118 0.202 0.118 0.000 0.000 -0.000 3/13824 710.0 0.116 0.199 0.117 0.000 0.000 -0.000 3/13824 720.0 0.115 0.196 0.115 0.000 0.000 -0.000 3/13824 730.0 0.113 0.193 0.113 0.000 0.000 -0.000 3/13824 740.0 0.111 0.191 0.112 0.000 0.000 -0.000 3/13824 750.0 0.110 0.188 0.110 0.000 0.000 -0.000 3/13824 760.0 0.108 0.186 0.109 0.000 0.000 -0.000 3/13824 770.0 0.107 0.183 0.108 0.000 0.000 -0.000 3/13824 780.0 0.106 0.181 0.106 0.000 0.000 -0.000 3/13824 790.0 0.104 0.179 0.105 0.000 0.000 -0.000 3/13824 800.0 0.103 0.176 0.104 0.000 0.000 -0.000 3/13824 810.0 0.102 0.174 0.102 0.000 0.000 -0.000 3/13824 820.0 0.101 0.172 0.101 0.000 0.000 -0.000 3/13824 830.0 0.099 0.170 0.100 0.000 0.000 -0.000 3/13824 840.0 0.098 0.168 0.099 0.000 0.000 -0.000 3/13824 850.0 0.097 0.166 0.097 0.000 0.000 -0.000 3/13824 860.0 0.096 0.164 0.096 0.000 0.000 -0.000 3/13824 870.0 0.095 0.162 0.095 0.000 0.000 -0.000 3/13824 880.0 0.094 0.160 0.094 0.000 0.000 -0.000 3/13824 890.0 0.093 0.158 0.093 0.000 0.000 -0.000 3/13824 900.0 0.092 0.157 0.092 0.000 0.000 -0.000 3/13824 910.0 0.091 0.155 0.091 0.000 0.000 -0.000 3/13824 920.0 0.090 0.153 0.090 0.000 0.000 -0.000 3/13824 930.0 0.089 0.152 0.089 0.000 0.000 -0.000 3/13824 940.0 0.088 0.150 0.088 0.000 0.000 -0.000 3/13824 950.0 0.087 0.148 0.087 0.000 0.000 -0.000 3/13824 960.0 0.086 0.147 0.086 0.000 0.000 -0.000 3/13824 970.0 0.085 0.145 0.085 0.000 0.000 -0.000 3/13824 980.0 0.084 0.144 0.084 0.000 0.000 -0.000 3/13824 990.0 0.083 0.142 0.084 0.000 0.000 -0.000 3/13824 1000.0 0.082 0.141 0.083 0.000 0.000 -0.000 3/13824 Thermal conductivity related properties were written into "kappa-m4124.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:03:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|