----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:18:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.887115510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.887115510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.392755250000000 Atomic positions (fractional): *1 O 0.57888789295343 0.80374521532733 0.34039562852580 15.999 2 O 0.42111210704657 0.19625478467267 0.34039562852580 15.999 3 O 0.80374521532733 0.57888789295343 0.65960437147420 15.999 4 O 0.30374521532733 0.92111210704657 0.84039562852580 15.999 5 O 0.69625478467267 0.07888789295343 0.84039562852580 15.999 6 O 0.92111210704657 0.30374521532733 0.15960437147420 15.999 7 O 0.07888789295343 0.69625478467267 0.15960437147420 15.999 8 O 0.19625478467267 0.42111210704657 0.65960437147420 15.999 9 O 0.42111210704657 0.19625478467267 0.65960437147420 15.999 10 O 0.57888789295343 0.80374521532733 0.65960437147420 15.999 11 O 0.19625478467267 0.42111210704657 0.34039562852580 15.999 12 O 0.69625478467267 0.07888789295343 0.15960437147420 15.999 13 O 0.30374521532733 0.92111210704657 0.15960437147420 15.999 14 O 0.07888789295343 0.69625478467267 0.84039562852580 15.999 15 O 0.92111210704657 0.30374521532733 0.84039562852580 15.999 16 O 0.80374521532733 0.57888789295343 0.34039562852580 15.999 *17 O 0.36419252499735 0.36419252499735 0.85034385292805 15.999 18 O 0.63580747500265 0.63580747500265 0.85034385292805 15.999 19 O 0.36419252499735 0.36419252499735 0.14965614707195 15.999 20 O 0.86419252499735 0.13580747500265 0.35034385292805 15.999 *21 O 0.50000000000000 0.50000000000000 0.33264454732015 15.999 22 O 0.00000000000000 0.00000000000000 0.83264454732015 15.999 23 O 0.00000000000000 0.00000000000000 0.16735545267985 15.999 24 O 0.50000000000000 0.50000000000000 0.66735545267985 15.999 25 O 0.63580747500265 0.63580747500265 0.14965614707195 15.999 26 O 0.86419252499735 0.13580747500265 0.64965614707195 15.999 27 O 0.13580747500265 0.86419252499735 0.64965614707195 15.999 28 O 0.13580747500265 0.86419252499735 0.35034385292805 15.999 *29 P 0.36296469161637 0.36296469161637 0.71852272010902 30.974 30 P 0.63703530838363 0.63703530838363 0.71852272010902 30.974 31 P 0.36296469161637 0.36296469161637 0.28147727989098 30.974 32 P 0.86296469161637 0.13703530838363 0.21852272010902 30.974 33 P 0.13703530838363 0.86296469161637 0.21852272010902 30.974 34 P 0.13703530838363 0.86296469161637 0.78147727989098 30.974 35 P 0.86296469161637 0.13703530838363 0.78147727989098 30.974 36 P 0.63703530838363 0.63703530838363 0.28147727989098 30.974 *37 K 0.81629340151740 0.81629340151740 0.00000000000000 39.098 38 K 0.18370659848261 0.18370659848261 0.00000000000000 39.098 39 K 0.31629340151739 0.68370659848260 0.50000000000000 39.098 40 K 0.68370659848260 0.31629340151739 0.50000000000000 39.098 *41 K 0.65053865613925 0.34946134386076 0.00000000000000 39.098 42 K 0.15053865613924 0.15053865613924 0.50000000000000 39.098 43 K 0.84946134386075 0.84946134386075 0.50000000000000 39.098 44 K 0.34946134386076 0.65053865613925 0.00000000000000 39.098 *45 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 46 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 47 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 48 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.887115510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.887115510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.392755250000000 Atomic positions (fractional): *1 O 0.57888789295343 0.80374521532733 0.34039562852580 15.999 > 1 2 O 0.42111210704657 0.19625478467267 0.34039562852580 15.999 > 2 3 O 0.80374521532733 0.57888789295343 0.65960437147420 15.999 > 3 4 O 0.30374521532733 0.92111210704657 0.84039562852580 15.999 > 4 5 O 0.69625478467267 0.07888789295343 0.84039562852580 15.999 > 5 6 O 0.92111210704657 0.30374521532733 0.15960437147420 15.999 > 6 7 O 0.07888789295343 0.69625478467267 0.15960437147420 15.999 > 7 8 O 0.19625478467267 0.42111210704657 0.65960437147420 15.999 > 8 9 O 0.42111210704657 0.19625478467267 0.65960437147420 15.999 > 9 10 O 0.57888789295343 0.80374521532733 0.65960437147420 15.999 > 10 11 O 0.19625478467267 0.42111210704657 0.34039562852580 15.999 > 11 12 O 0.69625478467267 0.07888789295343 0.15960437147420 15.999 > 12 13 O 0.30374521532733 0.92111210704657 0.15960437147420 15.999 > 13 14 O 0.07888789295343 0.69625478467267 0.84039562852580 15.999 > 14 15 O 0.92111210704657 0.30374521532733 0.84039562852580 15.999 > 15 16 O 0.80374521532733 0.57888789295343 0.34039562852580 15.999 > 16 *17 O 0.36419252499735 0.36419252499735 0.85034385292805 15.999 > 17 18 O 0.63580747500265 0.63580747500265 0.85034385292805 15.999 > 18 19 O 0.36419252499735 0.36419252499735 0.14965614707195 15.999 > 19 20 O 0.86419252499735 0.13580747500265 0.35034385292805 15.999 > 20 *21 O 0.50000000000000 0.50000000000000 0.33264454732015 15.999 > 21 22 O 0.00000000000000 0.00000000000000 0.83264454732015 15.999 > 22 23 O 0.00000000000000 0.00000000000000 0.16735545267985 15.999 > 23 24 O 0.50000000000000 0.50000000000000 0.66735545267985 15.999 > 24 25 O 0.63580747500265 0.63580747500265 0.14965614707195 15.999 > 25 26 O 0.86419252499735 0.13580747500265 0.64965614707195 15.999 > 26 27 O 0.13580747500265 0.86419252499735 0.64965614707195 15.999 > 27 28 O 0.13580747500265 0.86419252499735 0.35034385292805 15.999 > 28 *29 P 0.36296469161637 0.36296469161637 0.71852272010902 30.974 > 29 30 P 0.63703530838363 0.63703530838363 0.71852272010902 30.974 > 30 31 P 0.36296469161637 0.36296469161637 0.28147727989098 30.974 > 31 32 P 0.86296469161637 0.13703530838363 0.21852272010902 30.974 > 32 33 P 0.13703530838363 0.86296469161637 0.21852272010902 30.974 > 33 34 P 0.13703530838363 0.86296469161637 0.78147727989098 30.974 > 34 35 P 0.86296469161637 0.13703530838363 0.78147727989098 30.974 > 35 36 P 0.63703530838363 0.63703530838363 0.28147727989098 30.974 > 36 *37 K 0.81629340151740 0.81629340151740 0.00000000000000 39.098 > 37 38 K 0.18370659848261 0.18370659848261 0.00000000000000 39.098 > 38 39 K 0.31629340151739 0.68370659848260 0.50000000000000 39.098 > 39 40 K 0.68370659848260 0.31629340151739 0.50000000000000 39.098 > 40 *41 K 0.65053865613925 0.34946134386076 0.00000000000000 39.098 > 41 42 K 0.15053865613924 0.15053865613924 0.50000000000000 39.098 > 42 43 K 0.84946134386075 0.84946134386075 0.50000000000000 39.098 > 43 44 K 0.34946134386076 0.65053865613925 0.00000000000000 39.098 > 44 *45 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 45 46 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 46 47 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 47 48 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 > 48 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.887115510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.887115510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.392755250000000 Atomic positions (fractional): *1 O 0.57888789295343 0.80374521532733 0.34039562852580 15.999 > 1 2 O 0.42111210704657 0.19625478467267 0.34039562852580 15.999 > 2 3 O 0.80374521532733 0.57888789295343 0.65960437147420 15.999 > 3 4 O 0.30374521532733 0.92111210704657 0.84039562852580 15.999 > 4 5 O 0.69625478467267 0.07888789295343 0.84039562852580 15.999 > 5 6 O 0.92111210704657 0.30374521532733 0.15960437147420 15.999 > 6 7 O 0.07888789295343 0.69625478467267 0.15960437147420 15.999 > 7 8 O 0.19625478467267 0.42111210704657 0.65960437147420 15.999 > 8 9 O 0.42111210704657 0.19625478467267 0.65960437147420 15.999 > 9 10 O 0.57888789295343 0.80374521532733 0.65960437147420 15.999 > 10 11 O 0.19625478467267 0.42111210704657 0.34039562852580 15.999 > 11 12 O 0.69625478467267 0.07888789295343 0.15960437147420 15.999 > 12 13 O 0.30374521532733 0.92111210704657 0.15960437147420 15.999 > 13 14 O 0.07888789295343 0.69625478467267 0.84039562852580 15.999 > 14 15 O 0.92111210704657 0.30374521532733 0.84039562852580 15.999 > 15 16 O 0.80374521532733 0.57888789295343 0.34039562852580 15.999 > 16 *17 O 0.36419252499735 0.36419252499735 0.85034385292805 15.999 > 17 18 O 0.63580747500265 0.63580747500265 0.85034385292805 15.999 > 18 19 O 0.36419252499735 0.36419252499735 0.14965614707195 15.999 > 19 20 O 0.86419252499735 0.13580747500265 0.35034385292805 15.999 > 20 *21 O 0.50000000000000 0.50000000000000 0.33264454732015 15.999 > 21 22 O 0.00000000000000 0.00000000000000 0.83264454732015 15.999 > 22 23 O 0.00000000000000 0.00000000000000 0.16735545267985 15.999 > 23 24 O 0.50000000000000 0.50000000000000 0.66735545267985 15.999 > 24 25 O 0.63580747500265 0.63580747500265 0.14965614707195 15.999 > 25 26 O 0.86419252499735 0.13580747500265 0.64965614707195 15.999 > 26 27 O 0.13580747500265 0.86419252499735 0.64965614707195 15.999 > 27 28 O 0.13580747500265 0.86419252499735 0.35034385292805 15.999 > 28 *29 P 0.36296469161637 0.36296469161637 0.71852272010902 30.974 > 29 30 P 0.63703530838363 0.63703530838363 0.71852272010902 30.974 > 30 31 P 0.36296469161637 0.36296469161637 0.28147727989098 30.974 > 31 32 P 0.86296469161637 0.13703530838363 0.21852272010902 30.974 > 32 33 P 0.13703530838363 0.86296469161637 0.21852272010902 30.974 > 33 34 P 0.13703530838363 0.86296469161637 0.78147727989098 30.974 > 34 35 P 0.86296469161637 0.13703530838363 0.78147727989098 30.974 > 35 36 P 0.63703530838363 0.63703530838363 0.28147727989098 30.974 > 36 *37 K 0.81629340151740 0.81629340151740 0.00000000000000 39.098 > 37 38 K 0.18370659848261 0.18370659848261 0.00000000000000 39.098 > 38 39 K 0.31629340151739 0.68370659848260 0.50000000000000 39.098 > 39 40 K 0.68370659848260 0.31629340151739 0.50000000000000 39.098 > 40 *41 K 0.65053865613925 0.34946134386076 0.00000000000000 39.098 > 41 42 K 0.15053865613924 0.15053865613924 0.50000000000000 39.098 > 42 43 K 0.84946134386075 0.84946134386075 0.50000000000000 39.098 > 43 44 K 0.34946134386076 0.65053865613925 0.00000000000000 39.098 > 44 *45 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 45 46 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 46 47 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 47 48 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5686790 0.0000000 0.0000000 0.0000000 2.5686790 0.0000000 0.0000000 0.0000000 2.3940753 -------------------------- Born effective charges -------------------------- 1 O -1.2813599 0.3549296 0.0404017 0.4355304 -2.2781339 -0.2294245 0.0236398 -0.1036490 -1.1623626 2 O -1.2813599 0.3549296 -0.0404017 0.4355304 -2.2781339 0.2294245 -0.0236398 0.1036490 -1.1623626 3 O -2.2781339 0.4355304 0.2294245 0.3549296 -1.2813599 -0.0404017 0.1036490 -0.0236398 -1.1623626 4 O -2.2781339 -0.4355304 -0.2294245 -0.3549296 -1.2813599 -0.0404017 -0.1036490 -0.0236398 -1.1623626 5 O -2.2781339 -0.4355304 0.2294245 -0.3549296 -1.2813599 0.0404017 0.1036490 0.0236398 -1.1623626 6 O -1.2813599 -0.3549296 0.0404017 -0.4355304 -2.2781339 0.2294245 0.0236398 0.1036490 -1.1623626 7 O -1.2813599 -0.3549296 -0.0404017 -0.4355304 -2.2781339 -0.2294245 -0.0236398 -0.1036490 -1.1623626 8 O -2.2781339 0.4355304 -0.2294245 0.3549296 -1.2813599 0.0404017 -0.1036490 0.0236398 -1.1623626 9 O -1.2813599 0.3549296 0.0404017 0.4355304 -2.2781339 -0.2294245 0.0236398 -0.1036490 -1.1623626 10 O -1.2813599 0.3549296 -0.0404017 0.4355304 -2.2781339 0.2294245 -0.0236398 0.1036490 -1.1623626 11 O -2.2781339 0.4355304 0.2294245 0.3549296 -1.2813599 -0.0404017 0.1036490 -0.0236398 -1.1623626 12 O -2.2781339 -0.4355304 -0.2294245 -0.3549296 -1.2813599 -0.0404017 -0.1036490 -0.0236398 -1.1623626 13 O -2.2781339 -0.4355304 0.2294245 -0.3549296 -1.2813599 0.0404017 0.1036490 0.0236398 -1.1623626 14 O -1.2813599 -0.3549296 0.0404017 -0.4355304 -2.2781339 0.2294245 0.0236398 0.1036490 -1.1623626 15 O -1.2813599 -0.3549296 -0.0404017 -0.4355304 -2.2781339 -0.2294245 -0.0236398 -0.1036490 -1.1623626 16 O -2.2781339 0.4355304 -0.2294245 0.3549296 -1.2813599 0.0404017 -0.1036490 0.0236398 -1.1623626 17 O -1.1649790 -0.0223835 0.0765988 -0.0223835 -1.1649790 0.0765988 -0.0163944 -0.0163944 -1.7908019 18 O -1.1649790 -0.0223835 -0.0765988 -0.0223835 -1.1649790 -0.0765988 0.0163944 0.0163944 -1.7908019 19 O -1.1649790 -0.0223835 -0.0765988 -0.0223835 -1.1649790 -0.0765988 0.0163944 0.0163944 -1.7908019 20 O -1.1649790 0.0223835 0.0765988 0.0223835 -1.1649790 -0.0765988 -0.0163944 0.0163944 -1.7908019 21 O -2.1931499 -1.2563083 0.0000000 -1.2563083 -2.1931499 0.0000000 0.0000000 0.0000000 -1.0867978 22 O -2.1931499 1.2563083 0.0000000 1.2563083 -2.1931499 0.0000000 0.0000000 0.0000000 -1.0867978 23 O -2.1931499 1.2563083 0.0000000 1.2563083 -2.1931499 0.0000000 0.0000000 0.0000000 -1.0867978 24 O -2.1931499 -1.2563083 0.0000000 -1.2563083 -2.1931499 0.0000000 0.0000000 0.0000000 -1.0867978 25 O -1.1649790 -0.0223835 0.0765988 -0.0223835 -1.1649790 0.0765988 -0.0163944 -0.0163944 -1.7908019 26 O -1.1649790 0.0223835 -0.0765988 0.0223835 -1.1649790 0.0765988 0.0163944 -0.0163944 -1.7908019 27 O -1.1649790 0.0223835 0.0765988 0.0223835 -1.1649790 -0.0765988 -0.0163944 0.0163944 -1.7908019 28 O -1.1649790 0.0223835 -0.0765988 0.0223835 -1.1649790 0.0765988 0.0163944 -0.0163944 -1.7908019 29 P 3.4842237 0.1014968 -0.0587514 0.1014968 3.4842237 -0.0587514 0.0289158 0.0289158 2.5499982 30 P 3.4842237 0.1014968 0.0587514 0.1014968 3.4842237 0.0587514 -0.0289158 -0.0289158 2.5499982 31 P 3.4842237 0.1014968 0.0587514 0.1014968 3.4842237 0.0587514 -0.0289158 -0.0289158 2.5499982 32 P 3.4842237 -0.1014968 -0.0587514 -0.1014968 3.4842237 0.0587514 0.0289158 -0.0289158 2.5499982 33 P 3.4842237 -0.1014968 0.0587514 -0.1014968 3.4842237 -0.0587514 -0.0289158 0.0289158 2.5499982 34 P 3.4842237 -0.1014968 -0.0587514 -0.1014968 3.4842237 0.0587514 0.0289158 -0.0289158 2.5499982 35 P 3.4842237 -0.1014968 0.0587514 -0.1014968 3.4842237 -0.0587514 -0.0289158 0.0289158 2.5499982 36 P 3.4842237 0.1014968 -0.0587514 0.1014968 3.4842237 -0.0587514 0.0289158 0.0289158 2.5499982 37 K 1.0958844 0.0917265 0.0000000 0.0917265 1.0958844 0.0000000 0.0000000 0.0000000 1.4884786 38 K 1.0958844 0.0917265 0.0000000 0.0917265 1.0958844 0.0000000 0.0000000 0.0000000 1.4884786 39 K 1.0958844 -0.0917265 0.0000000 -0.0917265 1.0958844 0.0000000 0.0000000 0.0000000 1.4884786 40 K 1.0958844 -0.0917265 0.0000000 -0.0917265 1.0958844 0.0000000 0.0000000 0.0000000 1.4884786 41 K 1.1111208 -0.1157870 0.0000000 -0.1157870 1.1111208 0.0000000 0.0000000 0.0000000 1.4685217 42 K 1.1111208 0.1157870 0.0000000 0.1157870 1.1111208 0.0000000 0.0000000 0.0000000 1.4685217 43 K 1.1111208 0.1157870 0.0000000 0.1157870 1.1111208 0.0000000 0.0000000 0.0000000 1.4685217 44 K 1.1111208 -0.1157870 0.0000000 -0.1157870 1.1111208 0.0000000 0.0000000 0.0000000 1.4685217 45 Zn 2.4666430 -0.0521491 0.0000000 0.0521491 2.4666430 0.0000000 0.0000000 0.0000000 1.2608553 46 Zn 2.4666430 0.0521491 0.0000000 -0.0521491 2.4666430 0.0000000 0.0000000 0.0000000 1.2608553 47 Zn 2.4666430 0.0521491 0.0000000 -0.0521491 2.4666430 0.0000000 0.0000000 0.0000000 1.2608553 48 Zn 2.4666430 -0.0521491 0.0000000 0.0521491 2.4666430 0.0000000 0.0000000 0.0000000 1.2608553 ---------------------------------------------------------------------------- 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: 144/144 Permutation basis: 10296/10296 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 723 Number of blocks in projector: 723 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 162 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 113 Use standard eigh solver. Tree of FC basis block matrices: - (723, 692), data: False |-- (113, 106), data: True |-- (162, 154), data: True |-- (176, 168), data: True |-- (272, 264), data: True ----- Solver_atoms: 1 -- 48 / 48 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 400 - Time: 0.265 Solver_block: 200 / 400 - Time: 0.284 Solver_block: 300 / 400 - Time: 0.283 Solver_block: 400 / 400 - Time: 0.282 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.127 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 144/144 Permutation basis: 10296/10296 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 723 Number of blocks in projector: 723 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 162 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 113 Use standard eigh solver. Tree of FC basis block matrices: - (723, 692), data: False |-- (113, 106), data: True |-- (162, 154), data: True |-- (176, 168), data: True |-- (272, 264), 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 02:18:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:18:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.887115510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.887115510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.392755250000000 Atomic positions (fractional): 1 O 0.57888789295343 0.80374521532733 0.34039562852580 15.999 2 O 0.42111210704657 0.19625478467267 0.34039562852580 15.999 3 O 0.80374521532733 0.57888789295343 0.65960437147420 15.999 4 O 0.30374521532733 0.92111210704657 0.84039562852580 15.999 5 O 0.69625478467267 0.07888789295343 0.84039562852580 15.999 6 O 0.92111210704657 0.30374521532733 0.15960437147420 15.999 7 O 0.07888789295343 0.69625478467267 0.15960437147420 15.999 8 O 0.19625478467267 0.42111210704657 0.65960437147420 15.999 9 O 0.42111210704657 0.19625478467267 0.65960437147420 15.999 10 O 0.57888789295343 0.80374521532733 0.65960437147420 15.999 11 O 0.19625478467267 0.42111210704657 0.34039562852580 15.999 12 O 0.69625478467267 0.07888789295343 0.15960437147420 15.999 13 O 0.30374521532733 0.92111210704657 0.15960437147420 15.999 14 O 0.07888789295343 0.69625478467267 0.84039562852580 15.999 15 O 0.92111210704657 0.30374521532733 0.84039562852580 15.999 16 O 0.80374521532733 0.57888789295343 0.34039562852580 15.999 17 O 0.36419252499735 0.36419252499735 0.85034385292805 15.999 18 O 0.63580747500265 0.63580747500265 0.85034385292805 15.999 19 O 0.36419252499735 0.36419252499735 0.14965614707195 15.999 20 O 0.86419252499735 0.13580747500265 0.35034385292805 15.999 21 O 0.50000000000000 0.50000000000000 0.33264454732015 15.999 22 O 0.00000000000000 0.00000000000000 0.83264454732015 15.999 23 O 0.00000000000000 0.00000000000000 0.16735545267985 15.999 24 O 0.50000000000000 0.50000000000000 0.66735545267985 15.999 25 O 0.63580747500265 0.63580747500265 0.14965614707195 15.999 26 O 0.86419252499735 0.13580747500265 0.64965614707195 15.999 27 O 0.13580747500265 0.86419252499735 0.64965614707195 15.999 28 O 0.13580747500265 0.86419252499735 0.35034385292805 15.999 29 P 0.36296469161637 0.36296469161637 0.71852272010902 30.974 30 P 0.63703530838363 0.63703530838363 0.71852272010902 30.974 31 P 0.36296469161637 0.36296469161637 0.28147727989098 30.974 32 P 0.86296469161637 0.13703530838363 0.21852272010902 30.974 33 P 0.13703530838363 0.86296469161637 0.21852272010902 30.974 34 P 0.13703530838363 0.86296469161637 0.78147727989098 30.974 35 P 0.86296469161637 0.13703530838363 0.78147727989098 30.974 36 P 0.63703530838363 0.63703530838363 0.28147727989098 30.974 37 K 0.81629340151740 0.81629340151740 0.00000000000000 39.098 38 K 0.18370659848261 0.18370659848261 0.00000000000000 39.098 39 K 0.31629340151739 0.68370659848260 0.50000000000000 39.098 40 K 0.68370659848260 0.31629340151739 0.50000000000000 39.098 41 K 0.65053865613925 0.34946134386076 0.00000000000000 39.098 42 K 0.15053865613924 0.15053865613924 0.50000000000000 39.098 43 K 0.84946134386075 0.84946134386075 0.50000000000000 39.098 44 K 0.34946134386076 0.65053865613925 0.00000000000000 39.098 45 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 46 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 47 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 48 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.887115510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.887115510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.392755250000000 Atomic positions (fractional): 1 O 0.57888789295343 0.80374521532733 0.34039562852580 15.999 > 1 2 O 0.42111210704657 0.19625478467267 0.34039562852580 15.999 > 2 3 O 0.80374521532733 0.57888789295343 0.65960437147420 15.999 > 3 4 O 0.30374521532733 0.92111210704657 0.84039562852580 15.999 > 4 5 O 0.69625478467267 0.07888789295343 0.84039562852580 15.999 > 5 6 O 0.92111210704657 0.30374521532733 0.15960437147420 15.999 > 6 7 O 0.07888789295343 0.69625478467267 0.15960437147420 15.999 > 7 8 O 0.19625478467267 0.42111210704657 0.65960437147420 15.999 > 8 9 O 0.42111210704657 0.19625478467267 0.65960437147420 15.999 > 9 10 O 0.57888789295343 0.80374521532733 0.65960437147420 15.999 > 10 11 O 0.19625478467267 0.42111210704657 0.34039562852580 15.999 > 11 12 O 0.69625478467267 0.07888789295343 0.15960437147420 15.999 > 12 13 O 0.30374521532733 0.92111210704657 0.15960437147420 15.999 > 13 14 O 0.07888789295343 0.69625478467267 0.84039562852580 15.999 > 14 15 O 0.92111210704657 0.30374521532733 0.84039562852580 15.999 > 15 16 O 0.80374521532733 0.57888789295343 0.34039562852580 15.999 > 16 17 O 0.36419252499735 0.36419252499735 0.85034385292805 15.999 > 17 18 O 0.63580747500265 0.63580747500265 0.85034385292805 15.999 > 18 19 O 0.36419252499735 0.36419252499735 0.14965614707195 15.999 > 19 20 O 0.86419252499735 0.13580747500265 0.35034385292805 15.999 > 20 21 O 0.50000000000000 0.50000000000000 0.33264454732015 15.999 > 21 22 O 0.00000000000000 0.00000000000000 0.83264454732015 15.999 > 22 23 O 0.00000000000000 0.00000000000000 0.16735545267985 15.999 > 23 24 O 0.50000000000000 0.50000000000000 0.66735545267985 15.999 > 24 25 O 0.63580747500265 0.63580747500265 0.14965614707195 15.999 > 25 26 O 0.86419252499735 0.13580747500265 0.64965614707195 15.999 > 26 27 O 0.13580747500265 0.86419252499735 0.64965614707195 15.999 > 27 28 O 0.13580747500265 0.86419252499735 0.35034385292805 15.999 > 28 29 P 0.36296469161637 0.36296469161637 0.71852272010902 30.974 > 29 30 P 0.63703530838363 0.63703530838363 0.71852272010902 30.974 > 30 31 P 0.36296469161637 0.36296469161637 0.28147727989098 30.974 > 31 32 P 0.86296469161637 0.13703530838363 0.21852272010902 30.974 > 32 33 P 0.13703530838363 0.86296469161637 0.21852272010902 30.974 > 33 34 P 0.13703530838363 0.86296469161637 0.78147727989098 30.974 > 34 35 P 0.86296469161637 0.13703530838363 0.78147727989098 30.974 > 35 36 P 0.63703530838363 0.63703530838363 0.28147727989098 30.974 > 36 37 K 0.81629340151740 0.81629340151740 0.00000000000000 39.098 > 37 38 K 0.18370659848261 0.18370659848261 0.00000000000000 39.098 > 38 39 K 0.31629340151739 0.68370659848260 0.50000000000000 39.098 > 39 40 K 0.68370659848260 0.31629340151739 0.50000000000000 39.098 > 40 41 K 0.65053865613925 0.34946134386076 0.00000000000000 39.098 > 41 42 K 0.15053865613924 0.15053865613924 0.50000000000000 39.098 > 42 43 K 0.84946134386075 0.84946134386075 0.50000000000000 39.098 > 43 44 K 0.34946134386076 0.65053865613925 0.00000000000000 39.098 > 44 45 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 45 46 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 46 47 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 47 48 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5686790 0.0000000 0.0000000 0.0000000 2.5686790 0.0000000 0.0000000 0.0000000 2.3940753 -------------------------- Born effective charges -------------------------- 1 O -1.2813599 0.3549296 0.0404017 0.4355304 -2.2781339 -0.2294245 0.0236398 -0.1036490 -1.1623626 2 O -1.2813599 0.3549296 -0.0404017 0.4355304 -2.2781339 0.2294245 -0.0236398 0.1036490 -1.1623626 3 O -2.2781339 0.4355304 0.2294245 0.3549296 -1.2813599 -0.0404017 0.1036490 -0.0236398 -1.1623626 4 O -2.2781339 -0.4355304 -0.2294245 -0.3549296 -1.2813599 -0.0404017 -0.1036490 -0.0236398 -1.1623626 5 O -2.2781339 -0.4355304 0.2294245 -0.3549296 -1.2813599 0.0404017 0.1036490 0.0236398 -1.1623626 6 O -1.2813599 -0.3549296 0.0404017 -0.4355304 -2.2781339 0.2294245 0.0236398 0.1036490 -1.1623626 7 O -1.2813599 -0.3549296 -0.0404017 -0.4355304 -2.2781339 -0.2294245 -0.0236398 -0.1036490 -1.1623626 8 O -2.2781339 0.4355304 -0.2294245 0.3549296 -1.2813599 0.0404017 -0.1036490 0.0236398 -1.1623626 9 O -1.2813599 0.3549296 0.0404017 0.4355304 -2.2781339 -0.2294245 0.0236398 -0.1036490 -1.1623626 10 O -1.2813599 0.3549296 -0.0404017 0.4355304 -2.2781339 0.2294245 -0.0236398 0.1036490 -1.1623626 11 O -2.2781339 0.4355304 0.2294245 0.3549296 -1.2813599 -0.0404017 0.1036490 -0.0236398 -1.1623626 12 O -2.2781339 -0.4355304 -0.2294245 -0.3549296 -1.2813599 -0.0404017 -0.1036490 -0.0236398 -1.1623626 13 O -2.2781339 -0.4355304 0.2294245 -0.3549296 -1.2813599 0.0404017 0.1036490 0.0236398 -1.1623626 14 O -1.2813599 -0.3549296 0.0404017 -0.4355304 -2.2781339 0.2294245 0.0236398 0.1036490 -1.1623626 15 O -1.2813599 -0.3549296 -0.0404017 -0.4355304 -2.2781339 -0.2294245 -0.0236398 -0.1036490 -1.1623626 16 O -2.2781339 0.4355304 -0.2294245 0.3549296 -1.2813599 0.0404017 -0.1036490 0.0236398 -1.1623626 17 O -1.1649790 -0.0223835 0.0765988 -0.0223835 -1.1649790 0.0765988 -0.0163944 -0.0163944 -1.7908019 18 O -1.1649790 -0.0223835 -0.0765988 -0.0223835 -1.1649790 -0.0765988 0.0163944 0.0163944 -1.7908019 19 O -1.1649790 -0.0223835 -0.0765988 -0.0223835 -1.1649790 -0.0765988 0.0163944 0.0163944 -1.7908019 20 O -1.1649790 0.0223835 0.0765988 0.0223835 -1.1649790 -0.0765988 -0.0163944 0.0163944 -1.7908019 21 O -2.1931499 -1.2563083 0.0000000 -1.2563083 -2.1931499 0.0000000 0.0000000 0.0000000 -1.0867978 22 O -2.1931499 1.2563083 0.0000000 1.2563083 -2.1931499 0.0000000 0.0000000 0.0000000 -1.0867978 23 O -2.1931499 1.2563083 0.0000000 1.2563083 -2.1931499 0.0000000 0.0000000 0.0000000 -1.0867978 24 O -2.1931499 -1.2563083 0.0000000 -1.2563083 -2.1931499 0.0000000 0.0000000 0.0000000 -1.0867978 25 O -1.1649790 -0.0223835 0.0765988 -0.0223835 -1.1649790 0.0765988 -0.0163944 -0.0163944 -1.7908019 26 O -1.1649790 0.0223835 -0.0765988 0.0223835 -1.1649790 0.0765988 0.0163944 -0.0163944 -1.7908019 27 O -1.1649790 0.0223835 0.0765988 0.0223835 -1.1649790 -0.0765988 -0.0163944 0.0163944 -1.7908019 28 O -1.1649790 0.0223835 -0.0765988 0.0223835 -1.1649790 0.0765988 0.0163944 -0.0163944 -1.7908019 29 P 3.4842237 0.1014968 -0.0587514 0.1014968 3.4842237 -0.0587514 0.0289158 0.0289158 2.5499982 30 P 3.4842237 0.1014968 0.0587514 0.1014968 3.4842237 0.0587514 -0.0289158 -0.0289158 2.5499982 31 P 3.4842237 0.1014968 0.0587514 0.1014968 3.4842237 0.0587514 -0.0289158 -0.0289158 2.5499982 32 P 3.4842237 -0.1014968 -0.0587514 -0.1014968 3.4842237 0.0587514 0.0289158 -0.0289158 2.5499982 33 P 3.4842237 -0.1014968 0.0587514 -0.1014968 3.4842237 -0.0587514 -0.0289158 0.0289158 2.5499982 34 P 3.4842237 -0.1014968 -0.0587514 -0.1014968 3.4842237 0.0587514 0.0289158 -0.0289158 2.5499982 35 P 3.4842237 -0.1014968 0.0587514 -0.1014968 3.4842237 -0.0587514 -0.0289158 0.0289158 2.5499982 36 P 3.4842237 0.1014968 -0.0587514 0.1014968 3.4842237 -0.0587514 0.0289158 0.0289158 2.5499982 37 K 1.0958844 0.0917265 0.0000000 0.0917265 1.0958844 0.0000000 0.0000000 0.0000000 1.4884786 38 K 1.0958844 0.0917265 0.0000000 0.0917265 1.0958844 0.0000000 0.0000000 0.0000000 1.4884786 39 K 1.0958844 -0.0917265 0.0000000 -0.0917265 1.0958844 0.0000000 0.0000000 0.0000000 1.4884786 40 K 1.0958844 -0.0917265 0.0000000 -0.0917265 1.0958844 0.0000000 0.0000000 0.0000000 1.4884786 41 K 1.1111208 -0.1157870 0.0000000 -0.1157870 1.1111208 0.0000000 0.0000000 0.0000000 1.4685217 42 K 1.1111208 0.1157870 0.0000000 0.1157870 1.1111208 0.0000000 0.0000000 0.0000000 1.4685217 43 K 1.1111208 0.1157870 0.0000000 0.1157870 1.1111208 0.0000000 0.0000000 0.0000000 1.4685217 44 K 1.1111208 -0.1157870 0.0000000 -0.1157870 1.1111208 0.0000000 0.0000000 0.0000000 1.4685217 45 Zn 2.4666430 -0.0521491 0.0000000 0.0521491 2.4666430 0.0000000 0.0000000 0.0000000 1.2608553 46 Zn 2.4666430 0.0521491 0.0000000 -0.0521491 2.4666430 0.0000000 0.0000000 0.0000000 1.2608553 47 Zn 2.4666430 0.0521491 0.0000000 -0.0521491 2.4666430 0.0000000 0.0000000 0.0000000 1.2608553 48 Zn 2.4666430 -0.0521491 0.0000000 0.0521491 2.4666430 0.0000000 0.0000000 0.0000000 1.2608553 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) 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 02:18:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:18:36]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.887115510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.887115510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.392755250000000 Atomic positions (fractional): 1 O 0.57888789295343 0.80374521532733 0.34039562852580 15.999 2 O 0.42111210704657 0.19625478467267 0.34039562852580 15.999 3 O 0.80374521532733 0.57888789295343 0.65960437147420 15.999 4 O 0.30374521532733 0.92111210704657 0.84039562852580 15.999 5 O 0.69625478467267 0.07888789295343 0.84039562852580 15.999 6 O 0.92111210704657 0.30374521532733 0.15960437147420 15.999 7 O 0.07888789295343 0.69625478467267 0.15960437147420 15.999 8 O 0.19625478467267 0.42111210704657 0.65960437147420 15.999 9 O 0.42111210704657 0.19625478467267 0.65960437147420 15.999 10 O 0.57888789295343 0.80374521532733 0.65960437147420 15.999 11 O 0.19625478467267 0.42111210704657 0.34039562852580 15.999 12 O 0.69625478467267 0.07888789295343 0.15960437147420 15.999 13 O 0.30374521532733 0.92111210704657 0.15960437147420 15.999 14 O 0.07888789295343 0.69625478467267 0.84039562852580 15.999 15 O 0.92111210704657 0.30374521532733 0.84039562852580 15.999 16 O 0.80374521532733 0.57888789295343 0.34039562852580 15.999 17 O 0.36419252499735 0.36419252499735 0.85034385292805 15.999 18 O 0.63580747500265 0.63580747500265 0.85034385292805 15.999 19 O 0.36419252499735 0.36419252499735 0.14965614707195 15.999 20 O 0.86419252499735 0.13580747500265 0.35034385292805 15.999 21 O 0.50000000000000 0.50000000000000 0.33264454732015 15.999 22 O 0.00000000000000 0.00000000000000 0.83264454732015 15.999 23 O 0.00000000000000 0.00000000000000 0.16735545267985 15.999 24 O 0.50000000000000 0.50000000000000 0.66735545267985 15.999 25 O 0.63580747500265 0.63580747500265 0.14965614707195 15.999 26 O 0.86419252499735 0.13580747500265 0.64965614707195 15.999 27 O 0.13580747500265 0.86419252499735 0.64965614707195 15.999 28 O 0.13580747500265 0.86419252499735 0.35034385292805 15.999 29 P 0.36296469161637 0.36296469161637 0.71852272010902 30.974 30 P 0.63703530838363 0.63703530838363 0.71852272010902 30.974 31 P 0.36296469161637 0.36296469161637 0.28147727989098 30.974 32 P 0.86296469161637 0.13703530838363 0.21852272010902 30.974 33 P 0.13703530838363 0.86296469161637 0.21852272010902 30.974 34 P 0.13703530838363 0.86296469161637 0.78147727989098 30.974 35 P 0.86296469161637 0.13703530838363 0.78147727989098 30.974 36 P 0.63703530838363 0.63703530838363 0.28147727989098 30.974 37 K 0.81629340151740 0.81629340151740 0.00000000000000 39.098 38 K 0.18370659848261 0.18370659848261 0.00000000000000 39.098 39 K 0.31629340151739 0.68370659848260 0.50000000000000 39.098 40 K 0.68370659848260 0.31629340151739 0.50000000000000 39.098 41 K 0.65053865613925 0.34946134386076 0.00000000000000 39.098 42 K 0.15053865613924 0.15053865613924 0.50000000000000 39.098 43 K 0.84946134386075 0.84946134386075 0.50000000000000 39.098 44 K 0.34946134386076 0.65053865613925 0.00000000000000 39.098 45 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 46 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 47 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 48 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.887115510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.887115510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.392755250000000 Atomic positions (fractional): 1 O 0.57888789295343 0.80374521532733 0.34039562852580 15.999 > 1 2 O 0.42111210704657 0.19625478467267 0.34039562852580 15.999 > 2 3 O 0.80374521532733 0.57888789295343 0.65960437147420 15.999 > 3 4 O 0.30374521532733 0.92111210704657 0.84039562852580 15.999 > 4 5 O 0.69625478467267 0.07888789295343 0.84039562852580 15.999 > 5 6 O 0.92111210704657 0.30374521532733 0.15960437147420 15.999 > 6 7 O 0.07888789295343 0.69625478467267 0.15960437147420 15.999 > 7 8 O 0.19625478467267 0.42111210704657 0.65960437147420 15.999 > 8 9 O 0.42111210704657 0.19625478467267 0.65960437147420 15.999 > 9 10 O 0.57888789295343 0.80374521532733 0.65960437147420 15.999 > 10 11 O 0.19625478467267 0.42111210704657 0.34039562852580 15.999 > 11 12 O 0.69625478467267 0.07888789295343 0.15960437147420 15.999 > 12 13 O 0.30374521532733 0.92111210704657 0.15960437147420 15.999 > 13 14 O 0.07888789295343 0.69625478467267 0.84039562852580 15.999 > 14 15 O 0.92111210704657 0.30374521532733 0.84039562852580 15.999 > 15 16 O 0.80374521532733 0.57888789295343 0.34039562852580 15.999 > 16 17 O 0.36419252499735 0.36419252499735 0.85034385292805 15.999 > 17 18 O 0.63580747500265 0.63580747500265 0.85034385292805 15.999 > 18 19 O 0.36419252499735 0.36419252499735 0.14965614707195 15.999 > 19 20 O 0.86419252499735 0.13580747500265 0.35034385292805 15.999 > 20 21 O 0.50000000000000 0.50000000000000 0.33264454732015 15.999 > 21 22 O 0.00000000000000 0.00000000000000 0.83264454732015 15.999 > 22 23 O 0.00000000000000 0.00000000000000 0.16735545267985 15.999 > 23 24 O 0.50000000000000 0.50000000000000 0.66735545267985 15.999 > 24 25 O 0.63580747500265 0.63580747500265 0.14965614707195 15.999 > 25 26 O 0.86419252499735 0.13580747500265 0.64965614707195 15.999 > 26 27 O 0.13580747500265 0.86419252499735 0.64965614707195 15.999 > 27 28 O 0.13580747500265 0.86419252499735 0.35034385292805 15.999 > 28 29 P 0.36296469161637 0.36296469161637 0.71852272010902 30.974 > 29 30 P 0.63703530838363 0.63703530838363 0.71852272010902 30.974 > 30 31 P 0.36296469161637 0.36296469161637 0.28147727989098 30.974 > 31 32 P 0.86296469161637 0.13703530838363 0.21852272010902 30.974 > 32 33 P 0.13703530838363 0.86296469161637 0.21852272010902 30.974 > 33 34 P 0.13703530838363 0.86296469161637 0.78147727989098 30.974 > 34 35 P 0.86296469161637 0.13703530838363 0.78147727989098 30.974 > 35 36 P 0.63703530838363 0.63703530838363 0.28147727989098 30.974 > 36 37 K 0.81629340151740 0.81629340151740 0.00000000000000 39.098 > 37 38 K 0.18370659848261 0.18370659848261 0.00000000000000 39.098 > 38 39 K 0.31629340151739 0.68370659848260 0.50000000000000 39.098 > 39 40 K 0.68370659848260 0.31629340151739 0.50000000000000 39.098 > 40 41 K 0.65053865613925 0.34946134386076 0.00000000000000 39.098 > 41 42 K 0.15053865613924 0.15053865613924 0.50000000000000 39.098 > 42 43 K 0.84946134386075 0.84946134386075 0.50000000000000 39.098 > 43 44 K 0.34946134386076 0.65053865613925 0.00000000000000 39.098 > 44 45 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 45 46 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 46 47 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 47 48 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.5686790 0.0000000 0.0000000 0.0000000 2.5686790 0.0000000 0.0000000 0.0000000 2.3940753 -------------------------- Born effective charges -------------------------- 1 O -1.2813599 0.3549296 0.0404017 0.4355304 -2.2781339 -0.2294245 0.0236398 -0.1036490 -1.1623626 2 O -1.2813599 0.3549296 -0.0404017 0.4355304 -2.2781339 0.2294245 -0.0236398 0.1036490 -1.1623626 3 O -2.2781339 0.4355304 0.2294245 0.3549296 -1.2813599 -0.0404017 0.1036490 -0.0236398 -1.1623626 4 O -2.2781339 -0.4355304 -0.2294245 -0.3549296 -1.2813599 -0.0404017 -0.1036490 -0.0236398 -1.1623626 5 O -2.2781339 -0.4355304 0.2294245 -0.3549296 -1.2813599 0.0404017 0.1036490 0.0236398 -1.1623626 6 O -1.2813599 -0.3549296 0.0404017 -0.4355304 -2.2781339 0.2294245 0.0236398 0.1036490 -1.1623626 7 O -1.2813599 -0.3549296 -0.0404017 -0.4355304 -2.2781339 -0.2294245 -0.0236398 -0.1036490 -1.1623626 8 O -2.2781339 0.4355304 -0.2294245 0.3549296 -1.2813599 0.0404017 -0.1036490 0.0236398 -1.1623626 9 O -1.2813599 0.3549296 0.0404017 0.4355304 -2.2781339 -0.2294245 0.0236398 -0.1036490 -1.1623626 10 O -1.2813599 0.3549296 -0.0404017 0.4355304 -2.2781339 0.2294245 -0.0236398 0.1036490 -1.1623626 11 O -2.2781339 0.4355304 0.2294245 0.3549296 -1.2813599 -0.0404017 0.1036490 -0.0236398 -1.1623626 12 O -2.2781339 -0.4355304 -0.2294245 -0.3549296 -1.2813599 -0.0404017 -0.1036490 -0.0236398 -1.1623626 13 O -2.2781339 -0.4355304 0.2294245 -0.3549296 -1.2813599 0.0404017 0.1036490 0.0236398 -1.1623626 14 O -1.2813599 -0.3549296 0.0404017 -0.4355304 -2.2781339 0.2294245 0.0236398 0.1036490 -1.1623626 15 O -1.2813599 -0.3549296 -0.0404017 -0.4355304 -2.2781339 -0.2294245 -0.0236398 -0.1036490 -1.1623626 16 O -2.2781339 0.4355304 -0.2294245 0.3549296 -1.2813599 0.0404017 -0.1036490 0.0236398 -1.1623626 17 O -1.1649790 -0.0223835 0.0765988 -0.0223835 -1.1649790 0.0765988 -0.0163944 -0.0163944 -1.7908019 18 O -1.1649790 -0.0223835 -0.0765988 -0.0223835 -1.1649790 -0.0765988 0.0163944 0.0163944 -1.7908019 19 O -1.1649790 -0.0223835 -0.0765988 -0.0223835 -1.1649790 -0.0765988 0.0163944 0.0163944 -1.7908019 20 O -1.1649790 0.0223835 0.0765988 0.0223835 -1.1649790 -0.0765988 -0.0163944 0.0163944 -1.7908019 21 O -2.1931499 -1.2563083 0.0000000 -1.2563083 -2.1931499 0.0000000 0.0000000 0.0000000 -1.0867978 22 O -2.1931499 1.2563083 0.0000000 1.2563083 -2.1931499 0.0000000 0.0000000 0.0000000 -1.0867978 23 O -2.1931499 1.2563083 0.0000000 1.2563083 -2.1931499 0.0000000 0.0000000 0.0000000 -1.0867978 24 O -2.1931499 -1.2563083 0.0000000 -1.2563083 -2.1931499 0.0000000 0.0000000 0.0000000 -1.0867978 25 O -1.1649790 -0.0223835 0.0765988 -0.0223835 -1.1649790 0.0765988 -0.0163944 -0.0163944 -1.7908019 26 O -1.1649790 0.0223835 -0.0765988 0.0223835 -1.1649790 0.0765988 0.0163944 -0.0163944 -1.7908019 27 O -1.1649790 0.0223835 0.0765988 0.0223835 -1.1649790 -0.0765988 -0.0163944 0.0163944 -1.7908019 28 O -1.1649790 0.0223835 -0.0765988 0.0223835 -1.1649790 0.0765988 0.0163944 -0.0163944 -1.7908019 29 P 3.4842237 0.1014968 -0.0587514 0.1014968 3.4842237 -0.0587514 0.0289158 0.0289158 2.5499982 30 P 3.4842237 0.1014968 0.0587514 0.1014968 3.4842237 0.0587514 -0.0289158 -0.0289158 2.5499982 31 P 3.4842237 0.1014968 0.0587514 0.1014968 3.4842237 0.0587514 -0.0289158 -0.0289158 2.5499982 32 P 3.4842237 -0.1014968 -0.0587514 -0.1014968 3.4842237 0.0587514 0.0289158 -0.0289158 2.5499982 33 P 3.4842237 -0.1014968 0.0587514 -0.1014968 3.4842237 -0.0587514 -0.0289158 0.0289158 2.5499982 34 P 3.4842237 -0.1014968 -0.0587514 -0.1014968 3.4842237 0.0587514 0.0289158 -0.0289158 2.5499982 35 P 3.4842237 -0.1014968 0.0587514 -0.1014968 3.4842237 -0.0587514 -0.0289158 0.0289158 2.5499982 36 P 3.4842237 0.1014968 -0.0587514 0.1014968 3.4842237 -0.0587514 0.0289158 0.0289158 2.5499982 37 K 1.0958844 0.0917265 0.0000000 0.0917265 1.0958844 0.0000000 0.0000000 0.0000000 1.4884786 38 K 1.0958844 0.0917265 0.0000000 0.0917265 1.0958844 0.0000000 0.0000000 0.0000000 1.4884786 39 K 1.0958844 -0.0917265 0.0000000 -0.0917265 1.0958844 0.0000000 0.0000000 0.0000000 1.4884786 40 K 1.0958844 -0.0917265 0.0000000 -0.0917265 1.0958844 0.0000000 0.0000000 0.0000000 1.4884786 41 K 1.1111208 -0.1157870 0.0000000 -0.1157870 1.1111208 0.0000000 0.0000000 0.0000000 1.4685217 42 K 1.1111208 0.1157870 0.0000000 0.1157870 1.1111208 0.0000000 0.0000000 0.0000000 1.4685217 43 K 1.1111208 0.1157870 0.0000000 0.1157870 1.1111208 0.0000000 0.0000000 0.0000000 1.4685217 44 K 1.1111208 -0.1157870 0.0000000 -0.1157870 1.1111208 0.0000000 0.0000000 0.0000000 1.4685217 45 Zn 2.4666430 -0.0521491 0.0000000 0.0521491 2.4666430 0.0000000 0.0000000 0.0000000 1.2608553 46 Zn 2.4666430 0.0521491 0.0000000 -0.0521491 2.4666430 0.0000000 0.0000000 0.0000000 1.2608553 47 Zn 2.4666430 0.0521491 0.0000000 -0.0521491 2.4666430 0.0000000 0.0000000 0.0000000 1.2608553 48 Zn 2.4666430 -0.0521491 0.0000000 0.0521491 2.4666430 0.0000000 0.0000000 0.0000000 1.2608553 ---------------------------------------------------------------------------- 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 ... [ 6 6 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: 0.47, Number of G-points: 319, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 2.171 ( 0.000 0.000 0.000) 0.000 2.282 ( 0.000 0.000 0.000) 0.000 2.437 ( 0.000 0.000 0.000) 0.000 2.437 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.617 ( 0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.810 ( 0.000 0.000 0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 3.127 ( 0.000 0.000 0.000) 0.000 3.127 ( 0.000 0.000 0.000) 0.000 3.224 ( 0.000 0.000 0.000) 0.000 3.268 ( 0.000 0.000 0.000) 0.000 3.268 ( 0.000 0.000 0.000) 0.000 3.528 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.558 ( 0.000 0.000 0.000) 0.000 3.696 ( 0.000 0.000 0.000) 0.000 3.718 ( 0.000 0.000 0.000) 0.000 3.814 ( 0.000 0.000 0.000) 0.000 3.814 ( 0.000 0.000 0.000) 0.000 3.855 ( 0.000 0.000 0.000) 0.000 4.073 ( 0.000 0.000 0.000) 0.000 4.073 ( 0.000 0.000 0.000) 0.000 4.094 ( 0.000 0.000 0.000) 0.000 4.094 ( 0.000 0.000 0.000) 0.000 4.152 ( 0.000 0.000 0.000) 0.000 4.196 ( 0.000 0.000 0.000) 0.000 4.286 ( 0.000 0.000 0.000) 0.000 4.286 ( 0.000 0.000 0.000) 0.000 4.297 ( 0.000 0.000 0.000) 0.000 4.297 ( 0.000 0.000 0.000) 0.000 4.367 ( 0.000 0.000 0.000) 0.000 4.410 ( 0.000 0.000 0.000) 0.000 4.479 ( 0.000 0.000 0.000) 0.000 4.613 ( 0.000 0.000 0.000) 0.000 4.675 ( 0.000 0.000 0.000) 0.000 4.675 ( 0.000 0.000 0.000) 0.000 4.936 ( 0.000 0.000 0.000) 0.000 4.936 ( 0.000 0.000 0.000) 0.000 4.946 ( 0.000 0.000 0.000) 0.000 4.946 ( 0.000 0.000 0.000) 0.000 5.240 ( 0.000 0.000 0.000) 0.000 5.432 ( 0.000 0.000 0.000) 0.000 5.704 ( 0.000 0.000 0.000) 0.000 5.812 ( 0.000 0.000 0.000) 0.000 6.003 ( 0.000 0.000 0.000) 0.000 6.571 ( 0.000 0.000 0.000) 0.000 6.626 ( 0.000 0.000 0.000) 0.000 6.630 ( 0.000 0.000 0.000) 0.000 6.665 ( 0.000 0.000 0.000) 0.000 6.687 ( 0.000 0.000 0.000) 0.000 6.972 ( 0.000 0.000 0.000) 0.000 7.113 ( 0.000 0.000 0.000) 0.000 7.163 ( 0.000 0.000 0.000) 0.000 7.331 ( 0.000 0.000 0.000) 0.000 7.331 ( 0.000 0.000 0.000) 0.000 7.417 ( 0.000 0.000 0.000) 0.000 7.417 ( 0.000 0.000 0.000) 0.000 8.978 ( 0.000 0.000 0.000) 0.000 9.121 ( 0.000 0.000 0.000) 0.000 9.121 ( 0.000 0.000 0.000) 0.000 9.172 ( 0.000 0.000 0.000) 0.000 9.256 ( 0.000 0.000 0.000) 0.000 9.256 ( 0.000 0.000 0.000) 0.000 9.351 ( 0.000 0.000 0.000) 0.000 9.351 ( 0.000 0.000 0.000) 0.000 9.453 ( 0.000 0.000 0.000) 0.000 9.453 ( 0.000 0.000 0.000) 0.000 9.461 ( 0.000 0.000 0.000) 0.000 9.598 ( 0.000 0.000 0.000) 0.000 12.095 ( 0.000 0.000 0.000) 0.000 12.255 ( 0.000 0.000 0.000) 0.000 13.238 ( 0.000 0.000 0.000) 0.000 13.354 ( 0.000 0.000 0.000) 0.000 13.401 ( 0.000 0.000 0.000) 0.000 13.401 ( 0.000 0.000 0.000) 0.000 13.583 ( 0.000 0.000 0.000) 0.000 13.583 ( 0.000 0.000 0.000) 0.000 14.187 ( 0.000 0.000 0.000) 0.000 14.313 ( 0.000 0.000 0.000) 0.000 14.325 ( 0.000 0.000 0.000) 0.000 14.363 ( 0.000 0.000 0.000) 0.000 14.438 ( 0.000 0.000 0.000) 0.000 14.545 ( 0.000 0.000 0.000) 0.000 14.595 ( 0.000 0.000 0.000) 0.000 14.595 ( 0.000 0.000 0.000) 0.000 14.653 ( 0.000 0.000 0.000) 0.000 14.667 ( 0.000 0.000 0.000) 0.000 14.667 ( 0.000 0.000 0.000) 0.000 14.670 ( 0.000 0.000 0.000) 0.000 15.532 ( 0.000 0.000 0.000) 0.000 15.532 ( 0.000 0.000 0.000) 0.000 15.731 ( 0.000 0.000 0.000) 0.000 15.731 ( 0.000 0.000 0.000) 0.000 17.034 ( 0.000 0.000 0.000) 0.000 17.034 ( 0.000 0.000 0.000) 0.000 17.275 ( 0.000 0.000 0.000) 0.000 17.275 ( 0.000 0.000 0.000) 0.000 17.890 ( 0.000 0.000 0.000) 0.000 17.943 ( 0.000 0.000 0.000) 0.000 17.981 ( 0.000 0.000 0.000) 0.000 18.363 ( 0.000 0.000 0.000) 0.000 19.796 ( 0.000 0.000 0.000) 0.000 19.978 ( 0.000 0.000 0.000) 0.000 20.001 ( 0.000 0.000 0.000) 0.000 20.367 ( 0.000 0.000 0.000) 0.000 25.818 ( 0.000 0.000 0.000) 0.000 25.818 ( 0.000 0.000 0.000) 0.000 26.007 ( 0.000 0.000 0.000) 0.000 26.007 ( 0.000 0.000 0.000) 0.000 28.866 ( 0.000 0.000 0.000) 0.000 28.866 ( 0.000 0.000 0.000) 0.000 28.926 ( 0.000 0.000 0.000) 0.000 28.926 ( 0.000 0.000 0.000) 0.000 29.206 ( 0.000 0.000 0.000) 0.000 29.370 ( 0.000 0.000 0.000) 0.000 29.386 ( 0.000 0.000 0.000) 0.000 29.489 ( 0.000 0.000 0.000) 0.000 29.900 ( 0.000 0.000 0.000) 0.000 30.128 ( 0.000 0.000 0.000) 0.000 30.128 ( 0.000 0.000 0.000) 0.000 30.142 ( 0.000 0.000 0.000) 0.000 30.368 ( 0.000 0.000 0.000) 0.000 30.368 ( 0.000 0.000 0.000) 0.000 32.149 ( 0.000 0.000 0.000) 0.000 32.578 ( 0.000 0.000 0.000) 0.000 34.041 ( 0.000 0.000 0.000) 0.000 34.041 ( 0.000 0.000 0.000) 0.000 34.379 ( 0.000 0.000 0.000) 0.000 34.379 ( 0.000 0.000 0.000) 0.000 34.507 ( 0.000 0.000 0.000) 0.000 34.681 ( 0.000 0.000 0.000) 0.000 34.773 ( 0.000 0.000 0.000) 0.000 36.179 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 21.633 0.000 0.000) 21.633 0.668 ( 30.437 0.000 0.000) 30.437 1.294 ( 55.484 0.000 0.000) 55.484 1.880 ( 9.445 0.000 0.000) 9.445 2.008 ( 9.604 0.000 0.000) 9.604 2.083 ( -5.628 0.000 0.000) 5.628 2.158 ( -8.319 0.000 0.000) 8.319 2.435 ( -4.353 0.000 0.000) 4.353 2.447 ( -12.470 0.000 0.000) 12.470 2.509 ( 11.603 0.000 0.000) 11.603 2.564 ( 9.253 0.000 0.000) 9.253 2.599 ( 7.625 0.000 0.000) 7.625 2.664 ( -2.630 0.000 0.000) 2.630 2.840 ( -7.031 0.000 0.000) 7.031 2.892 ( 12.252 0.000 0.000) 12.252 2.928 ( -0.152 0.000 0.000) 0.152 2.952 ( 8.225 0.000 0.000) 8.225 3.016 ( 2.030 0.000 0.000) 2.030 3.036 ( 9.014 0.000 0.000) 9.014 3.146 ( 2.447 0.000 0.000) 2.447 3.369 ( 4.343 0.000 0.000) 4.343 3.409 ( -1.918 0.000 0.000) 1.918 3.516 ( 4.639 0.000 0.000) 4.639 3.532 ( -3.181 0.000 0.000) 3.181 3.557 ( -15.215 0.000 0.000) 15.215 3.575 ( 4.823 0.000 0.000) 4.823 3.679 ( 17.899 0.000 0.000) 17.899 3.684 ( 0.911 0.000 0.000) 0.911 3.749 ( -1.458 0.000 0.000) 1.458 3.797 ( -2.692 0.000 0.000) 2.692 3.861 ( 3.197 0.000 0.000) 3.197 4.000 ( -8.062 0.000 0.000) 8.062 4.057 ( -4.226 0.000 0.000) 4.226 4.105 ( -4.623 0.000 0.000) 4.623 4.107 ( 1.015 0.000 0.000) 1.015 4.119 ( 2.711 0.000 0.000) 2.711 4.153 ( 0.309 0.000 0.000) 0.309 4.271 ( -1.014 0.000 0.000) 1.014 4.291 ( -2.095 0.000 0.000) 2.095 4.297 ( 2.913 0.000 0.000) 2.913 4.323 ( 2.585 0.000 0.000) 2.585 4.442 ( 3.019 0.000 0.000) 3.019 4.465 ( 0.000 0.000 0.000) 0.000 4.572 ( 6.828 0.000 0.000) 6.828 4.717 ( 2.749 0.000 0.000) 2.749 4.778 ( 3.050 0.000 0.000) 3.050 4.786 ( 2.489 0.000 0.000) 2.489 4.849 ( -5.431 0.000 0.000) 5.431 4.957 ( 9.630 0.000 0.000) 9.630 5.002 ( 5.758 0.000 0.000) 5.758 5.345 ( 7.318 0.000 0.000) 7.318 5.401 ( -2.560 0.000 0.000) 2.560 5.475 ( 1.308 0.000 0.000) 1.308 5.692 ( -0.815 0.000 0.000) 0.815 5.828 ( 2.082 0.000 0.000) 2.082 5.983 ( -1.662 0.000 0.000) 1.662 6.546 ( -1.785 0.000 0.000) 1.785 6.610 ( -1.343 0.000 0.000) 1.343 6.615 ( -0.895 0.000 0.000) 0.895 6.666 ( -1.057 0.000 0.000) 1.057 6.677 ( 1.256 0.000 0.000) 1.256 6.901 ( -12.761 0.000 0.000) 12.761 6.953 ( -1.818 0.000 0.000) 1.818 7.034 ( -9.531 0.000 0.000) 9.531 7.304 ( -3.569 0.000 0.000) 3.569 7.381 ( -4.281 0.000 0.000) 4.281 7.444 ( 2.449 0.000 0.000) 2.449 7.757 ( -2.587 0.000 0.000) 2.587 8.903 ( -3.575 0.000 0.000) 3.575 9.036 ( -6.540 0.000 0.000) 6.540 9.144 ( 1.802 0.000 0.000) 1.802 9.167 ( 1.615 0.000 0.000) 1.615 9.225 ( -9.194 0.000 0.000) 9.194 9.292 ( 1.094 0.000 0.000) 1.094 9.348 ( -0.404 0.000 0.000) 0.404 9.374 ( -4.505 0.000 0.000) 4.505 9.418 ( 6.238 0.000 0.000) 6.238 9.444 ( -2.874 0.000 0.000) 2.874 9.560 ( -3.503 0.000 0.000) 3.503 9.667 ( -8.566 0.000 0.000) 8.566 12.178 ( 7.612 0.000 0.000) 7.612 12.345 ( 8.162 0.000 0.000) 8.162 13.154 ( -7.492 0.000 0.000) 7.492 13.289 ( -6.009 0.000 0.000) 6.009 13.397 ( -0.194 0.000 0.000) 0.194 13.440 ( 2.911 0.000 0.000) 2.911 13.565 ( -1.180 0.000 0.000) 1.180 13.783 ( -2.133 0.000 0.000) 2.133 14.218 ( 2.568 0.000 0.000) 2.568 14.276 ( -2.571 0.000 0.000) 2.571 14.308 ( -0.994 0.000 0.000) 0.994 14.383 ( 1.755 0.000 0.000) 1.755 14.387 ( -2.498 0.000 0.000) 2.498 14.541 ( -0.383 0.000 0.000) 0.383 14.551 ( -3.550 0.000 0.000) 3.550 14.596 ( -3.810 0.000 0.000) 3.810 14.688 ( 6.234 0.000 0.000) 6.234 14.715 ( 4.797 0.000 0.000) 4.797 14.795 ( 8.568 0.000 0.000) 8.568 15.530 ( -0.182 0.000 0.000) 0.182 15.538 ( 0.449 0.000 0.000) 0.449 15.612 ( 5.233 0.000 0.000) 5.233 15.733 ( -6.762 0.000 0.000) 6.762 15.760 ( 2.381 0.000 0.000) 2.381 17.036 ( 0.271 0.000 0.000) 0.271 17.055 ( 1.617 0.000 0.000) 1.617 17.274 ( -0.107 0.000 0.000) 0.107 17.312 ( -0.991 0.000 0.000) 0.991 17.880 ( -0.892 0.000 0.000) 0.892 17.964 ( -1.596 0.000 0.000) 1.596 17.986 ( 3.705 0.000 0.000) 3.705 18.338 ( -2.296 0.000 0.000) 2.296 19.782 ( -0.961 0.000 0.000) 0.961 19.952 ( -2.361 0.000 0.000) 2.361 20.023 ( 2.037 0.000 0.000) 2.037 20.335 ( -2.911 0.000 0.000) 2.911 25.860 ( 3.791 0.000 0.000) 3.791 25.899 ( 6.504 0.000 0.000) 6.504 26.089 ( 7.398 0.000 0.000) 7.398 26.982 ( -5.635 0.000 0.000) 5.635 28.863 ( -0.291 0.000 0.000) 0.291 28.900 ( 2.981 0.000 0.000) 2.981 28.959 ( 2.563 0.000 0.000) 2.563 28.961 ( -2.551 0.000 0.000) 2.551 29.169 ( -3.358 0.000 0.000) 3.358 29.300 ( -5.701 0.000 0.000) 5.701 29.364 ( -0.221 0.000 0.000) 0.221 29.530 ( 2.736 0.000 0.000) 2.736 29.908 ( 1.224 0.000 0.000) 1.224 30.113 ( -1.424 0.000 0.000) 1.424 30.169 ( 2.414 0.000 0.000) 2.414 30.369 ( -0.063 0.000 0.000) 0.063 30.373 ( 19.697 0.000 0.000) 19.697 32.053 ( -8.971 0.000 0.000) 8.971 32.198 ( -0.156 0.000 0.000) 0.156 32.529 ( -4.466 0.000 0.000) 4.466 34.051 ( 0.850 0.000 0.000) 0.850 34.051 ( 0.871 0.000 0.000) 0.871 34.383 ( 0.377 0.000 0.000) 0.377 34.424 ( -0.182 0.000 0.000) 0.182 34.510 ( 0.387 0.000 0.000) 0.387 34.662 ( -1.643 0.000 0.000) 1.643 34.835 ( 5.867 0.000 0.000) 5.867 36.039 ( -12.459 0.000 0.000) 12.459 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 26.198 0.000 0.000) 26.198 1.274 ( 26.701 0.000 0.000) 26.701 1.877 ( -2.102 0.000 0.000) 2.102 1.886 ( -16.176 0.000 0.000) 16.176 2.000 ( -6.173 0.000 0.000) 6.173 2.101 ( 10.726 0.000 0.000) 10.726 2.146 ( -7.997 0.000 0.000) 7.997 2.335 ( -3.625 0.000 0.000) 3.625 2.375 ( 22.458 0.000 0.000) 22.458 2.496 ( -7.171 0.000 0.000) 7.171 2.574 ( -8.113 0.000 0.000) 8.113 2.759 ( 9.227 0.000 0.000) 9.227 2.873 ( 12.672 0.000 0.000) 12.672 2.921 ( -1.955 0.000 0.000) 1.955 3.033 ( 17.205 0.000 0.000) 17.205 3.103 ( 1.382 0.000 0.000) 1.382 3.146 ( 8.385 0.000 0.000) 8.385 3.156 ( 10.217 0.000 0.000) 10.217 3.187 ( 11.458 0.000 0.000) 11.458 3.240 ( -8.081 0.000 0.000) 8.081 3.298 ( 2.568 0.000 0.000) 2.568 3.339 ( -4.282 0.000 0.000) 4.282 3.441 ( 7.731 0.000 0.000) 7.731 3.450 ( -2.917 0.000 0.000) 2.917 3.557 ( -5.988 0.000 0.000) 5.988 3.581 ( 3.827 0.000 0.000) 3.827 3.720 ( 1.323 0.000 0.000) 1.323 3.760 ( 1.789 0.000 0.000) 1.789 3.855 ( 3.199 0.000 0.000) 3.199 3.884 ( -1.507 0.000 0.000) 1.507 3.917 ( -0.824 0.000 0.000) 0.824 3.919 ( 0.997 0.000 0.000) 0.997 3.935 ( -6.603 0.000 0.000) 6.603 4.100 ( -4.247 0.000 0.000) 4.247 4.131 ( -1.703 0.000 0.000) 1.703 4.135 ( 1.362 0.000 0.000) 1.362 4.185 ( 10.908 0.000 0.000) 10.908 4.231 ( -1.843 0.000 0.000) 1.843 4.274 ( 3.119 0.000 0.000) 3.119 4.392 ( 6.219 0.000 0.000) 6.219 4.398 ( 5.441 0.000 0.000) 5.441 4.492 ( 1.760 0.000 0.000) 1.760 4.520 ( 3.281 0.000 0.000) 3.281 4.607 ( -1.921 0.000 0.000) 1.921 4.690 ( -7.244 0.000 0.000) 7.244 4.719 ( -1.732 0.000 0.000) 1.732 4.833 ( 2.459 0.000 0.000) 2.459 4.865 ( 3.109 0.000 0.000) 3.109 5.146 ( 6.943 0.000 0.000) 6.943 5.266 ( 8.591 0.000 0.000) 8.591 5.385 ( 6.876 0.000 0.000) 6.876 5.490 ( 5.355 0.000 0.000) 5.355 5.516 ( 2.254 0.000 0.000) 2.254 5.683 ( -0.295 0.000 0.000) 0.295 5.909 ( 4.684 0.000 0.000) 4.684 5.954 ( -0.511 0.000 0.000) 0.511 6.522 ( -0.226 0.000 0.000) 0.226 6.575 ( -1.944 0.000 0.000) 1.944 6.640 ( 4.665 0.000 0.000) 4.665 6.689 ( -5.429 0.000 0.000) 5.429 6.709 ( 6.386 0.000 0.000) 6.386 6.727 ( 4.541 0.000 0.000) 4.541 6.861 ( -4.709 0.000 0.000) 4.709 6.904 ( -2.863 0.000 0.000) 2.863 7.135 ( -12.407 0.000 0.000) 12.407 7.202 ( -12.355 0.000 0.000) 12.355 7.317 ( -13.908 0.000 0.000) 13.908 7.534 ( -18.708 0.000 0.000) 18.708 8.906 ( 3.801 0.000 0.000) 3.801 8.995 ( 3.047 0.000 0.000) 3.047 9.045 ( -5.657 0.000 0.000) 5.657 9.150 ( -2.731 0.000 0.000) 2.731 9.188 ( 0.886 0.000 0.000) 0.886 9.211 ( -4.094 0.000 0.000) 4.094 9.334 ( -0.934 0.000 0.000) 0.934 9.342 ( -4.060 0.000 0.000) 4.060 9.345 ( -5.208 0.000 0.000) 5.208 9.438 ( -8.288 0.000 0.000) 8.288 9.512 ( 1.110 0.000 0.000) 1.110 9.537 ( 1.385 0.000 0.000) 1.385 12.397 ( 12.458 0.000 0.000) 12.458 12.572 ( 12.619 0.000 0.000) 12.619 12.946 ( -11.688 0.000 0.000) 11.688 13.108 ( -10.748 0.000 0.000) 10.748 13.406 ( 1.260 0.000 0.000) 1.260 13.479 ( 0.088 0.000 0.000) 0.088 13.560 ( 1.169 0.000 0.000) 1.169 13.712 ( -4.403 0.000 0.000) 4.403 14.257 ( 1.419 0.000 0.000) 1.419 14.277 ( 2.631 0.000 0.000) 2.631 14.314 ( 1.988 0.000 0.000) 1.988 14.353 ( -0.962 0.000 0.000) 0.962 14.428 ( 2.183 0.000 0.000) 2.183 14.455 ( -5.255 0.000 0.000) 5.255 14.502 ( -4.784 0.000 0.000) 4.784 14.524 ( -1.298 0.000 0.000) 1.298 14.810 ( 4.734 0.000 0.000) 4.734 14.820 ( 4.302 0.000 0.000) 4.302 15.019 ( 12.058 0.000 0.000) 12.058 15.527 ( 0.053 0.000 0.000) 0.053 15.535 ( -10.915 0.000 0.000) 10.915 15.543 ( -0.156 0.000 0.000) 0.156 15.738 ( 5.237 0.000 0.000) 5.237 15.810 ( 1.761 0.000 0.000) 1.761 17.049 ( 0.986 0.000 0.000) 0.986 17.083 ( 0.592 0.000 0.000) 0.592 17.272 ( -0.054 0.000 0.000) 0.054 17.289 ( -0.992 0.000 0.000) 0.992 17.862 ( -0.401 0.000 0.000) 0.401 17.919 ( -2.371 0.000 0.000) 2.371 18.080 ( 4.878 0.000 0.000) 4.878 18.272 ( -3.825 0.000 0.000) 3.825 19.776 ( 0.763 0.000 0.000) 0.763 19.887 ( -3.514 0.000 0.000) 3.514 20.082 ( 3.456 0.000 0.000) 3.456 20.256 ( -4.261 0.000 0.000) 4.261 25.960 ( 5.007 0.000 0.000) 5.007 26.024 ( 3.957 0.000 0.000) 3.957 26.297 ( 11.720 0.000 0.000) 11.720 26.809 ( -10.440 0.000 0.000) 10.440 28.869 ( 1.437 0.000 0.000) 1.437 28.934 ( 0.350 0.000 0.000) 0.350 28.973 ( 2.720 0.000 0.000) 2.720 28.997 ( 0.216 0.000 0.000) 0.216 29.084 ( -3.432 0.000 0.000) 3.432 29.198 ( -4.077 0.000 0.000) 4.077 29.390 ( 3.297 0.000 0.000) 3.297 29.556 ( -0.983 0.000 0.000) 0.983 29.950 ( 2.559 0.000 0.000) 2.559 30.070 ( -2.540 0.000 0.000) 2.540 30.236 ( 3.662 0.000 0.000) 3.662 30.356 ( -1.296 0.000 0.000) 1.296 30.856 ( 24.490 0.000 0.000) 24.490 31.779 ( -16.734 0.000 0.000) 16.734 32.211 ( 1.771 0.000 0.000) 1.771 32.408 ( -6.415 0.000 0.000) 6.415 34.071 ( 0.872 0.000 0.000) 0.872 34.072 ( 0.878 0.000 0.000) 0.878 34.394 ( 0.581 0.000 0.000) 0.581 34.417 ( -0.424 0.000 0.000) 0.424 34.526 ( 1.222 0.000 0.000) 1.222 34.616 ( -2.538 0.000 0.000) 2.538 35.022 ( 11.780 0.000 0.000) 11.780 35.703 ( -18.048 0.000 0.000) 18.048 ======================= Grid point 3 (4/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( -24.659 0.000 0.000) 24.659 1.440 ( 24.659 0.000 0.000) 24.659 1.758 ( -15.551 0.000 0.000) 15.551 1.758 ( 15.551 0.000 0.000) 15.551 1.931 ( -2.881 0.000 0.000) 2.881 1.931 ( 2.881 0.000 0.000) 2.881 2.317 ( -9.521 0.000 0.000) 9.521 2.317 ( 9.521 0.000 0.000) 9.521 2.334 ( -4.561 0.000 0.000) 4.561 2.334 ( 4.561 0.000 0.000) 4.561 2.801 ( -9.982 0.000 0.000) 9.982 2.801 ( 9.982 0.000 0.000) 9.982 2.961 ( -10.117 0.000 0.000) 10.117 2.961 ( 10.117 0.000 0.000) 10.117 3.139 ( -4.325 0.000 0.000) 4.325 3.139 ( 4.325 0.000 0.000) 4.325 3.227 ( -2.394 0.000 0.000) 2.394 3.227 ( 2.394 0.000 0.000) 2.394 3.233 ( -5.038 0.000 0.000) 5.038 3.233 ( 5.038 0.000 0.000) 5.038 3.370 ( -8.392 0.000 0.000) 8.392 3.370 ( 8.392 0.000 0.000) 8.392 3.448 ( -2.958 0.000 0.000) 2.958 3.448 ( 2.958 0.000 0.000) 2.958 3.645 ( -3.065 0.000 0.000) 3.065 3.645 ( 3.065 0.000 0.000) 3.065 3.746 ( -2.431 0.000 0.000) 2.431 3.746 ( 2.431 0.000 0.000) 2.431 3.812 ( -0.731 0.000 0.000) 0.731 3.812 ( 0.731 0.000 0.000) 0.731 3.885 ( -2.549 0.000 0.000) 2.549 3.885 ( 2.549 0.000 0.000) 2.549 3.998 ( -6.383 0.000 0.000) 6.383 3.998 ( 6.383 0.000 0.000) 6.383 4.124 ( -1.197 0.000 0.000) 1.197 4.124 ( 1.197 0.000 0.000) 1.197 4.240 ( -2.110 0.000 0.000) 2.110 4.240 ( 2.110 0.000 0.000) 2.110 4.428 ( -6.750 0.000 0.000) 6.750 4.428 ( 6.750 0.000 0.000) 6.750 4.537 ( -2.225 0.000 0.000) 2.225 4.537 ( 2.225 0.000 0.000) 2.225 4.553 ( -1.737 0.000 0.000) 1.737 4.553 ( 1.737 0.000 0.000) 1.737 4.625 ( -8.423 0.000 0.000) 8.423 4.625 ( 8.423 0.000 0.000) 8.423 4.881 ( -1.397 0.000 0.000) 1.397 4.881 ( 1.397 0.000 0.000) 1.397 5.262 ( -3.517 0.000 0.000) 3.517 5.262 ( 3.517 0.000 0.000) 3.517 5.545 ( -0.114 0.000 0.000) 0.114 5.545 ( 0.114 0.000 0.000) 0.114 5.622 ( -7.480 0.000 0.000) 7.480 5.622 ( 7.480 0.000 0.000) 7.480 5.961 ( -0.093 0.000 0.000) 0.093 5.961 ( 0.093 0.000 0.000) 0.093 6.536 ( -1.485 0.000 0.000) 1.485 6.536 ( 1.485 0.000 0.000) 1.485 6.720 ( -4.916 0.000 0.000) 4.916 6.720 ( 4.916 0.000 0.000) 4.916 6.798 ( -3.678 0.000 0.000) 3.678 6.798 ( 3.678 0.000 0.000) 3.678 6.931 ( -6.817 0.000 0.000) 6.817 6.931 ( 6.817 0.000 0.000) 6.817 6.991 ( -9.945 0.000 0.000) 9.945 6.991 ( 9.945 0.000 0.000) 9.945 7.066 ( -20.578 0.000 0.000) 20.578 7.066 ( 20.578 0.000 0.000) 20.578 8.989 ( -1.714 0.000 0.000) 1.714 8.989 ( 1.714 0.000 0.000) 1.714 9.118 ( -6.678 0.000 0.000) 6.678 9.118 ( 6.678 0.000 0.000) 6.678 9.133 ( -3.451 0.000 0.000) 3.451 9.133 ( 3.451 0.000 0.000) 3.451 9.292 ( -3.174 0.000 0.000) 3.174 9.292 ( 3.174 0.000 0.000) 3.174 9.309 ( -1.110 0.000 0.000) 1.110 9.309 ( 1.110 0.000 0.000) 1.110 9.550 ( -0.974 0.000 0.000) 0.974 9.550 ( 0.974 0.000 0.000) 0.974 12.677 ( -13.446 0.000 0.000) 13.446 12.677 ( 13.446 0.000 0.000) 13.446 12.851 ( -13.180 0.000 0.000) 13.180 12.851 ( 13.180 0.000 0.000) 13.180 13.448 ( -2.370 0.000 0.000) 2.370 13.448 ( 2.370 0.000 0.000) 2.370 13.617 ( -4.016 0.000 0.000) 4.016 13.617 ( 4.016 0.000 0.000) 4.016 14.310 ( -0.738 0.000 0.000) 0.738 14.310 ( 0.738 0.000 0.000) 0.738 14.352 ( -2.859 0.000 0.000) 2.859 14.352 ( 2.859 0.000 0.000) 2.859 14.388 ( -4.549 0.000 0.000) 4.549 14.388 ( 4.549 0.000 0.000) 4.549 14.487 ( -2.120 0.000 0.000) 2.120 14.487 ( 2.120 0.000 0.000) 2.120 14.867 ( -0.296 0.000 0.000) 0.296 14.867 ( 0.296 0.000 0.000) 0.296 15.283 ( -12.566 0.000 0.000) 12.566 15.283 ( 12.566 0.000 0.000) 12.566 15.534 ( -0.513 0.000 0.000) 0.513 15.534 ( 0.513 0.000 0.000) 0.513 15.814 ( -1.656 0.000 0.000) 1.656 15.814 ( 1.656 0.000 0.000) 1.656 17.074 ( -1.136 0.000 0.000) 1.136 17.074 ( 1.136 0.000 0.000) 1.136 17.274 ( -0.381 0.000 0.000) 0.381 17.274 ( 0.381 0.000 0.000) 0.381 17.875 ( -1.567 0.000 0.000) 1.567 17.875 ( 1.567 0.000 0.000) 1.567 18.182 ( -4.610 0.000 0.000) 4.610 18.182 ( 4.610 0.000 0.000) 4.610 19.816 ( -2.875 0.000 0.000) 2.875 19.816 ( 2.875 0.000 0.000) 2.875 20.165 ( -4.225 0.000 0.000) 4.225 20.165 ( 4.225 0.000 0.000) 4.225 26.042 ( -2.084 0.000 0.000) 2.084 26.042 ( 2.084 0.000 0.000) 2.084 26.560 ( -12.639 0.000 0.000) 12.639 26.560 ( 12.639 0.000 0.000) 12.639 28.932 ( -4.203 0.000 0.000) 4.203 28.932 ( 4.203 0.000 0.000) 4.203 28.968 ( -2.276 0.000 0.000) 2.276 28.968 ( 2.276 0.000 0.000) 2.276 29.113 ( -4.038 0.000 0.000) 4.038 29.113 ( 4.038 0.000 0.000) 4.038 29.488 ( -4.864 0.000 0.000) 4.864 29.488 ( 4.864 0.000 0.000) 4.864 30.010 ( -2.988 0.000 0.000) 2.988 30.010 ( 2.988 0.000 0.000) 2.988 30.310 ( -3.052 0.000 0.000) 3.052 30.310 ( 3.052 0.000 0.000) 3.052 31.360 ( -22.436 0.000 0.000) 22.436 31.360 ( 22.436 0.000 0.000) 22.436 32.282 ( -4.958 0.000 0.000) 4.958 32.282 ( 4.958 0.000 0.000) 4.958 34.082 ( -0.028 0.000 0.000) 0.028 34.082 ( 0.028 0.000 0.000) 0.028 34.407 ( -0.584 0.000 0.000) 0.584 34.407 ( 0.584 0.000 0.000) 0.584 34.564 ( -2.259 0.000 0.000) 2.259 34.564 ( 2.259 0.000 0.000) 2.259 35.326 ( -16.695 0.000 0.000) 16.695 35.326 ( 16.695 0.000 0.000) 16.695 ======================= Grid point 8 (5/30) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 16.491 16.491 0.000) 23.322 1.057 ( 22.841 22.841 0.000) 32.302 1.747 ( 36.223 36.223 0.000) 51.227 1.861 ( 2.923 2.923 0.000) 4.134 1.991 ( -5.303 -5.303 0.000) 7.499 2.198 ( -1.747 -1.747 0.000) 2.471 2.241 ( -8.195 -8.195 0.000) 11.590 2.355 ( 9.812 9.812 0.000) 13.877 2.388 ( -6.013 -6.013 0.000) 8.504 2.564 ( 12.789 12.789 0.000) 18.086 2.590 ( 4.921 4.921 0.000) 6.959 2.637 ( -1.813 -1.813 0.000) 2.565 2.647 ( 1.351 1.351 0.000) 1.910 2.849 ( -1.329 -1.329 0.000) 1.880 2.913 ( -0.422 -0.422 0.000) 0.596 2.986 ( 2.092 2.092 0.000) 2.959 3.011 ( 9.243 9.243 0.000) 13.072 3.025 ( 6.478 6.478 0.000) 9.162 3.052 ( 2.733 2.733 0.000) 3.866 3.204 ( 0.880 0.880 0.000) 1.245 3.254 ( 0.092 0.092 0.000) 0.130 3.482 ( -7.377 -7.377 0.000) 10.432 3.503 ( -2.910 -2.910 0.000) 4.115 3.521 ( -2.443 -2.443 0.000) 3.455 3.562 ( 0.174 0.174 0.000) 0.246 3.620 ( 2.793 2.793 0.000) 3.950 3.636 ( -0.908 -0.908 0.000) 1.284 3.756 ( 0.750 0.750 0.000) 1.060 3.773 ( 10.389 10.389 0.000) 14.692 3.806 ( 1.122 1.122 0.000) 1.586 3.831 ( -0.404 -0.404 0.000) 0.571 3.977 ( 4.529 4.529 0.000) 6.405 4.003 ( -3.945 -3.945 0.000) 5.580 4.012 ( -2.341 -2.341 0.000) 3.310 4.120 ( -0.530 -0.530 0.000) 0.750 4.164 ( -5.003 -5.003 0.000) 7.075 4.187 ( 1.927 1.927 0.000) 2.725 4.288 ( 1.334 1.334 0.000) 1.887 4.321 ( 7.148 7.148 0.000) 10.109 4.329 ( 2.616 2.616 0.000) 3.700 4.404 ( 1.767 1.767 0.000) 2.499 4.465 ( 2.922 2.922 0.000) 4.133 4.473 ( 1.077 1.077 0.000) 1.524 4.584 ( -3.953 -3.953 0.000) 5.591 4.676 ( 7.276 7.276 0.000) 10.290 4.820 ( 1.893 1.893 0.000) 2.678 4.837 ( 0.795 0.795 0.000) 1.125 5.003 ( 2.669 2.669 0.000) 3.774 5.008 ( 2.722 2.722 0.000) 3.850 5.079 ( 11.472 11.472 0.000) 16.223 5.178 ( -2.220 -2.220 0.000) 3.140 5.371 ( -2.452 -2.452 0.000) 3.468 5.551 ( 1.917 1.917 0.000) 2.711 5.692 ( 0.406 0.406 0.000) 0.574 5.851 ( 2.429 2.429 0.000) 3.435 5.971 ( -0.762 -0.762 0.000) 1.077 6.529 ( -6.138 -6.138 0.000) 8.680 6.532 ( -0.877 -0.877 0.000) 1.241 6.599 ( -4.649 -4.649 0.000) 6.575 6.605 ( -0.780 -0.780 0.000) 1.103 6.703 ( 2.041 2.041 0.000) 2.887 6.867 ( -2.350 -2.350 0.000) 3.323 6.945 ( -0.876 -0.876 0.000) 1.239 6.947 ( -2.908 -2.908 0.000) 4.112 7.272 ( -4.165 -4.165 0.000) 5.890 7.471 ( 0.089 0.089 0.000) 0.126 7.525 ( -0.200 -0.200 0.000) 0.282 7.589 ( -8.036 -8.036 0.000) 11.364 8.867 ( -2.168 -2.168 0.000) 3.065 9.015 ( -1.836 -1.836 0.000) 2.596 9.094 ( -1.839 -1.839 0.000) 2.601 9.164 ( -6.545 -6.545 0.000) 9.256 9.209 ( -2.907 -2.907 0.000) 4.111 9.244 ( 2.743 2.743 0.000) 3.879 9.288 ( -2.011 -2.011 0.000) 2.845 9.411 ( -3.949 -3.949 0.000) 5.585 9.440 ( 0.312 0.312 0.000) 0.441 9.445 ( -0.831 -0.831 0.000) 1.175 9.501 ( -3.915 -3.915 0.000) 5.537 9.664 ( -2.412 -2.412 0.000) 3.411 12.254 ( 7.006 7.006 0.000) 9.908 12.410 ( 6.864 6.864 0.000) 9.707 13.113 ( -4.501 -4.501 0.000) 6.366 13.247 ( -4.189 -4.189 0.000) 5.925 13.394 ( -0.876 -0.876 0.000) 1.239 13.425 ( -0.016 -0.016 0.000) 0.023 13.585 ( -0.310 -0.310 0.000) 0.438 13.722 ( -3.470 -3.470 0.000) 4.907 14.245 ( 2.324 2.324 0.000) 3.286 14.252 ( -1.795 -1.795 0.000) 2.539 14.275 ( -1.573 -1.573 0.000) 2.225 14.367 ( -1.087 -1.087 0.000) 1.537 14.411 ( 2.078 2.078 0.000) 2.939 14.513 ( -3.150 -3.150 0.000) 4.454 14.540 ( -0.198 -0.198 0.000) 0.280 14.550 ( -3.512 -3.512 0.000) 4.967 14.731 ( 1.957 1.957 0.000) 2.768 14.751 ( 3.981 3.981 0.000) 5.630 14.805 ( 3.262 3.262 0.000) 4.613 15.529 ( 0.152 0.152 0.000) 0.215 15.550 ( 0.744 0.744 0.000) 1.052 15.551 ( -2.274 -2.274 0.000) 3.216 15.717 ( -2.663 -2.663 0.000) 3.765 15.740 ( 0.336 0.336 0.000) 0.475 17.052 ( 0.869 0.869 0.000) 1.229 17.064 ( 1.214 1.214 0.000) 1.717 17.272 ( -0.036 -0.036 0.000) 0.051 17.311 ( -0.456 -0.456 0.000) 0.645 17.868 ( -0.998 -0.998 0.000) 1.411 17.946 ( -1.592 -1.592 0.000) 2.252 18.033 ( 4.067 4.067 0.000) 5.752 18.358 ( -0.147 -0.147 0.000) 0.208 19.775 ( -0.286 -0.286 0.000) 0.405 19.940 ( -1.293 -1.293 0.000) 1.828 20.049 ( 2.346 2.346 0.000) 3.317 20.336 ( -1.160 -1.160 0.000) 1.640 25.911 ( 4.003 4.003 0.000) 5.661 25.960 ( 5.198 5.198 0.000) 7.352 26.162 ( 6.919 6.919 0.000) 9.785 26.981 ( -2.948 -2.948 0.000) 4.169 28.849 ( -0.986 -0.986 0.000) 1.395 28.933 ( 2.908 2.908 0.000) 4.112 28.941 ( -1.168 -1.168 0.000) 1.652 28.981 ( 2.379 2.379 0.000) 3.364 29.128 ( -3.651 -3.651 0.000) 5.163 29.263 ( -2.628 -2.628 0.000) 3.716 29.350 ( -0.966 -0.966 0.000) 1.366 29.555 ( 1.338 1.338 0.000) 1.892 29.918 ( 1.805 1.805 0.000) 2.552 30.185 ( 2.538 2.538 0.000) 3.590 30.221 ( 3.448 3.448 0.000) 4.876 30.433 ( 2.490 2.490 0.000) 3.521 30.447 ( 11.194 11.194 0.000) 15.831 31.960 ( -8.684 -8.684 0.000) 12.281 32.128 ( -3.001 -3.001 0.000) 4.244 32.474 ( -4.918 -4.918 0.000) 6.955 34.058 ( 0.773 0.773 0.000) 1.093 34.064 ( 0.947 0.947 0.000) 1.340 34.409 ( -0.154 -0.154 0.000) 0.218 34.416 ( 1.573 1.573 0.000) 2.225 34.512 ( 0.233 0.233 0.000) 0.329 34.646 ( -1.531 -1.531 0.000) 2.165 34.874 ( 3.938 3.938 0.000) 5.570 35.915 ( -11.114 -11.114 0.000) 15.717 ======================= Grid point 9 (6/30) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 24.080 11.100 0.000) 26.515 1.498 ( 18.438 14.873 0.000) 23.689 1.852 ( -7.939 3.134 0.000) 8.536 1.891 ( -1.482 0.549 0.000) 1.580 1.959 ( -9.556 -3.680 0.000) 10.240 2.195 ( -2.335 1.606 0.000) 2.834 2.248 ( -3.670 -3.090 0.000) 4.797 2.340 ( -0.552 7.608 0.000) 7.628 2.495 ( 3.689 5.978 0.000) 7.025 2.533 ( -5.405 2.962 0.000) 6.163 2.594 ( 8.423 5.342 0.000) 9.974 2.688 ( 5.939 -3.948 0.000) 7.132 2.858 ( 1.216 0.272 0.000) 1.246 2.949 ( 7.013 -4.510 0.000) 8.338 2.994 ( 3.555 -8.224 0.000) 8.959 3.099 ( 4.701 8.164 0.000) 9.421 3.112 ( 3.985 4.710 0.000) 6.169 3.133 ( 6.046 -5.864 0.000) 8.423 3.208 ( 1.552 0.491 0.000) 1.628 3.240 ( 15.805 6.172 0.000) 16.967 3.336 ( 6.519 -5.560 0.000) 8.568 3.383 ( -3.654 5.904 0.000) 6.944 3.423 ( -5.479 -0.709 0.000) 5.525 3.487 ( 5.177 5.445 0.000) 7.513 3.491 ( -3.140 -3.362 0.000) 4.601 3.671 ( -0.557 -3.799 0.000) 3.840 3.680 ( 1.752 -2.938 0.000) 3.421 3.756 ( 1.976 1.155 0.000) 2.289 3.766 ( -1.997 8.540 0.000) 8.770 3.841 ( -2.497 -3.619 0.000) 4.397 3.905 ( -2.766 1.037 0.000) 2.954 3.960 ( 2.625 -1.796 0.000) 3.180 4.037 ( -3.079 -0.814 0.000) 3.185 4.068 ( -3.570 -1.201 0.000) 3.766 4.090 ( 7.877 5.844 0.000) 9.808 4.195 ( -2.074 1.927 0.000) 2.831 4.210 ( 10.933 3.214 0.000) 11.395 4.315 ( 2.855 3.741 0.000) 4.706 4.399 ( -1.754 10.893 0.000) 11.033 4.411 ( 4.023 -0.008 0.000) 4.023 4.440 ( 2.892 4.005 0.000) 4.940 4.497 ( -1.117 -6.354 0.000) 6.452 4.526 ( 3.082 2.609 0.000) 4.038 4.553 ( 4.320 4.503 0.000) 6.240 4.772 ( -5.347 5.297 0.000) 7.526 4.815 ( 1.927 7.102 0.000) 7.359 4.847 ( 1.737 2.005 0.000) 2.653 4.959 ( -1.407 6.102 0.000) 6.262 5.116 ( 6.271 -1.946 0.000) 6.566 5.279 ( -0.667 -1.065 0.000) 1.257 5.313 ( 8.979 -10.538 0.000) 13.844 5.424 ( 13.836 5.979 0.000) 15.073 5.553 ( -1.727 -1.282 0.000) 2.151 5.726 ( 2.128 4.788 0.000) 5.240 5.925 ( 3.429 1.572 0.000) 3.772 5.980 ( 2.108 3.240 0.000) 3.865 6.448 ( 1.020 -8.559 0.000) 8.619 6.525 ( 0.328 0.147 0.000) 0.360 6.568 ( 4.351 -7.932 0.000) 9.047 6.581 ( -1.294 0.083 0.000) 1.297 6.759 ( 3.337 3.190 0.000) 4.616 6.851 ( 2.011 6.145 0.000) 6.465 6.908 ( -2.394 1.320 0.000) 2.733 6.944 ( 2.982 2.093 0.000) 3.644 7.080 ( -14.293 -4.395 0.000) 14.953 7.247 ( -17.616 0.973 0.000) 17.643 7.347 ( -12.167 0.853 0.000) 12.196 7.460 ( -12.624 -5.647 0.000) 13.829 8.874 ( 3.201 -2.179 0.000) 3.873 8.992 ( -6.015 -4.536 0.000) 7.533 9.016 ( 3.280 1.922 0.000) 3.801 9.067 ( -1.763 -6.322 0.000) 6.563 9.154 ( -2.225 -6.017 0.000) 6.415 9.244 ( -3.840 0.167 0.000) 3.843 9.294 ( -0.197 -0.171 0.000) 0.261 9.298 ( -2.995 -4.149 0.000) 5.117 9.308 ( -7.751 -4.725 0.000) 9.077 9.383 ( -8.026 -2.646 0.000) 8.451 9.492 ( 2.944 -1.337 0.000) 3.233 9.610 ( -1.493 4.324 0.000) 4.575 12.457 ( 11.574 5.494 0.000) 12.812 12.618 ( 11.925 4.521 0.000) 12.754 12.956 ( -9.910 0.494 0.000) 9.922 13.108 ( -8.973 -0.513 0.000) 8.987 13.378 ( 0.195 -2.454 0.000) 2.461 13.433 ( -0.319 -3.615 0.000) 3.629 13.557 ( -0.559 -0.199 0.000) 0.593 13.660 ( -3.284 -4.445 0.000) 5.526 14.241 ( 1.492 -1.322 0.000) 1.993 14.277 ( 2.009 -2.716 0.000) 3.378 14.299 ( 2.392 1.836 0.000) 3.016 14.353 ( -0.422 0.386 0.000) 0.572 14.425 ( -4.921 -2.639 0.000) 5.584 14.444 ( -1.452 -0.044 0.000) 1.453 14.472 ( -1.309 -1.125 0.000) 1.726 14.529 ( -0.885 0.417 0.000) 0.978 14.783 ( 2.768 -1.613 0.000) 3.204 14.822 ( 2.118 -0.685 0.000) 2.226 14.951 ( 9.863 -5.139 0.000) 11.122 15.426 ( -10.028 -9.699 0.000) 13.951 15.538 ( 0.699 1.106 0.000) 1.308 15.561 ( 0.122 1.340 0.000) 1.346 15.711 ( 2.924 0.121 0.000) 2.927 15.773 ( 1.190 -2.371 0.000) 2.653 17.069 ( 0.922 1.583 0.000) 1.832 17.092 ( 0.783 0.802 0.000) 1.121 17.273 ( 0.167 0.214 0.000) 0.272 17.296 ( -0.839 0.242 0.000) 0.873 17.849 ( -0.436 -1.095 0.000) 1.179 17.903 ( -2.249 -1.417 0.000) 2.658 18.135 ( 5.159 4.528 0.000) 6.864 18.321 ( -3.068 2.990 0.000) 4.284 19.786 ( 1.473 1.011 0.000) 1.786 19.896 ( -2.722 0.516 0.000) 2.771 20.115 ( 3.749 2.901 0.000) 4.741 20.283 ( -3.503 1.700 0.000) 3.893 26.007 ( 4.648 3.962 0.000) 6.107 26.065 ( 3.488 3.439 0.000) 4.898 26.360 ( 11.161 5.639 0.000) 12.505 26.842 ( -9.499 1.380 0.000) 9.599 28.844 ( 1.159 -1.679 0.000) 2.040 28.940 ( 1.331 0.888 0.000) 1.600 28.992 ( -0.580 1.044 0.000) 1.194 29.024 ( 0.401 2.675 0.000) 2.705 29.052 ( -0.115 -1.960 0.000) 1.964 29.205 ( -3.021 0.218 0.000) 3.029 29.359 ( 2.783 -2.624 0.000) 3.825 29.549 ( -2.331 -1.075 0.000) 2.567 29.986 ( 4.373 3.986 0.000) 5.917 30.192 ( -3.978 9.617 0.000) 10.408 30.269 ( 4.908 3.604 0.000) 6.090 30.439 ( -1.675 5.871 0.000) 6.105 30.832 ( 21.898 -1.591 0.000) 21.955 31.696 ( -16.073 -7.745 0.000) 17.842 32.117 ( 1.809 -6.988 0.000) 7.219 32.340 ( -7.134 -6.002 0.000) 9.323 34.078 ( 0.964 0.781 0.000) 1.240 34.084 ( 0.801 0.964 0.000) 1.253 34.412 ( 0.703 1.344 0.000) 1.517 34.440 ( 0.286 2.265 0.000) 2.283 34.524 ( 0.964 -0.186 0.000) 0.982 34.603 ( -2.330 -1.209 0.000) 2.625 35.016 ( 9.689 -0.212 0.000) 9.691 35.614 ( -16.159 -7.928 0.000) 17.999 ======================= Grid point 10 (7/30) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( -22.149 7.733 0.000) 23.460 1.508 ( 22.149 7.733 0.000) 23.460 1.771 ( -8.086 -1.983 0.000) 8.326 1.771 ( 8.086 -1.983 0.000) 8.326 2.029 ( -11.726 10.312 0.000) 15.615 2.029 ( 11.726 10.312 0.000) 15.615 2.286 ( -6.841 -3.922 0.000) 7.885 2.286 ( 6.841 -3.922 0.000) 7.885 2.408 ( -5.611 3.963 0.000) 6.869 2.408 ( 5.611 3.963 0.000) 6.869 2.829 ( -5.122 0.875 0.000) 5.196 2.829 ( 5.122 0.875 0.000) 5.196 2.850 ( -8.828 -9.367 0.000) 12.872 2.850 ( 8.828 -9.367 0.000) 12.872 3.081 ( -4.978 -4.458 0.000) 6.683 3.081 ( 4.978 -4.458 0.000) 6.683 3.264 ( -6.792 4.527 0.000) 8.163 3.264 ( 6.792 4.527 0.000) 8.163 3.286 ( -2.808 2.995 0.000) 4.106 3.286 ( 2.808 2.995 0.000) 4.106 3.372 ( -5.820 1.284 0.000) 5.960 3.372 ( 5.820 1.284 0.000) 5.960 3.514 ( -7.106 4.275 0.000) 8.292 3.514 ( 7.106 4.275 0.000) 8.292 3.540 ( -11.086 -6.938 0.000) 13.078 3.540 ( 11.086 -6.938 0.000) 13.078 3.714 ( -5.017 -2.143 0.000) 5.456 3.714 ( 5.017 -2.143 0.000) 5.456 3.805 ( -4.933 2.211 0.000) 5.406 3.805 ( 4.933 2.211 0.000) 5.406 3.915 ( -6.974 2.873 0.000) 7.543 3.915 ( 6.974 2.873 0.000) 7.543 4.089 ( -6.827 5.943 0.000) 9.051 4.089 ( 6.827 5.943 0.000) 9.051 4.105 ( -5.479 -1.218 0.000) 5.613 4.105 ( 5.479 -1.218 0.000) 5.613 4.329 ( -4.212 5.935 0.000) 7.278 4.329 ( 4.212 5.935 0.000) 7.278 4.417 ( -4.274 0.570 0.000) 4.312 4.417 ( 4.274 0.570 0.000) 4.312 4.500 ( -1.230 -0.817 0.000) 1.476 4.500 ( 1.230 -0.817 0.000) 1.476 4.648 ( -5.449 6.281 0.000) 8.315 4.648 ( 5.449 6.281 0.000) 8.315 4.690 ( -10.001 4.689 0.000) 11.046 4.690 ( 10.001 4.689 0.000) 11.046 4.930 ( -2.777 3.906 0.000) 4.792 4.930 ( 2.777 3.906 0.000) 4.792 5.226 ( -3.755 -2.883 0.000) 4.734 5.226 ( 3.755 -2.883 0.000) 4.734 5.474 ( -5.759 -6.280 0.000) 8.521 5.474 ( 5.759 -6.280 0.000) 8.521 5.685 ( -7.795 6.306 0.000) 10.027 5.685 ( 7.795 6.306 0.000) 10.027 5.988 ( -2.225 3.062 0.000) 3.785 5.988 ( 2.225 3.062 0.000) 3.785 6.536 ( -1.126 -0.178 0.000) 1.140 6.536 ( 1.126 -0.178 0.000) 1.140 6.679 ( -16.815 -3.139 0.000) 17.106 6.679 ( 16.815 -3.139 0.000) 17.106 6.820 ( -11.816 -4.304 0.000) 12.575 6.820 ( 11.816 -4.304 0.000) 12.575 6.854 ( -10.254 1.557 0.000) 10.372 6.854 ( 10.254 1.557 0.000) 10.372 7.043 ( -13.136 3.384 0.000) 13.565 7.043 ( 13.136 3.384 0.000) 13.565 7.132 ( -14.326 2.718 0.000) 14.581 7.132 ( 14.326 2.718 0.000) 14.581 8.932 ( -0.985 -4.410 0.000) 4.519 8.932 ( 0.985 -4.410 0.000) 4.519 9.098 ( -6.248 -5.150 0.000) 8.096 9.098 ( 6.248 -5.150 0.000) 8.096 9.128 ( -4.294 -0.293 0.000) 4.304 9.128 ( 4.294 -0.293 0.000) 4.304 9.215 ( -4.160 -6.042 0.000) 7.336 9.215 ( 4.160 -6.042 0.000) 7.336 9.291 ( -0.773 -0.070 0.000) 0.776 9.291 ( 0.773 -0.070 0.000) 0.776 9.566 ( -3.108 1.262 0.000) 3.354 9.566 ( 3.108 1.262 0.000) 3.354 12.716 ( -12.342 3.480 0.000) 12.823 12.716 ( 12.342 3.480 0.000) 12.823 12.879 ( -12.142 2.520 0.000) 12.401 12.879 ( 12.142 2.520 0.000) 12.401 13.404 ( -1.894 -3.725 0.000) 4.178 13.404 ( 1.894 -3.725 0.000) 4.178 13.586 ( -3.025 -2.615 0.000) 3.998 13.586 ( 3.025 -2.615 0.000) 3.998 14.312 ( -4.201 -1.079 0.000) 4.337 14.312 ( 4.201 -1.079 0.000) 4.337 14.342 ( -0.895 0.438 0.000) 0.996 14.342 ( 0.895 0.438 0.000) 0.996 14.352 ( -4.605 -3.023 0.000) 5.508 14.352 ( 4.605 -3.023 0.000) 5.508 14.501 ( -1.691 1.336 0.000) 2.155 14.501 ( 1.691 1.336 0.000) 2.155 14.830 ( -1.260 -3.161 0.000) 3.403 14.830 ( 1.260 -3.161 0.000) 3.403 15.187 ( -11.799 -8.846 0.000) 14.746 15.187 ( 11.799 -8.846 0.000) 14.746 15.554 ( -0.665 1.685 0.000) 1.812 15.554 ( 0.665 1.685 0.000) 1.812 15.769 ( -1.699 -2.172 0.000) 2.758 15.769 ( 1.699 -2.172 0.000) 2.758 17.090 ( -0.814 1.255 0.000) 1.496 17.090 ( 0.814 1.255 0.000) 1.496 17.280 ( -0.548 0.419 0.000) 0.690 17.280 ( 0.548 0.419 0.000) 0.690 17.861 ( -1.491 -1.173 0.000) 1.897 17.861 ( 1.491 -1.173 0.000) 1.897 18.239 ( -4.519 4.316 0.000) 6.249 18.239 ( 4.519 4.316 0.000) 6.249 19.834 ( -2.883 1.455 0.000) 3.229 19.834 ( 2.883 1.455 0.000) 3.229 20.200 ( -4.120 2.921 0.000) 5.050 20.200 ( 4.120 2.921 0.000) 5.050 26.082 ( -1.798 3.337 0.000) 3.790 26.082 ( 1.798 3.337 0.000) 3.790 26.609 ( -11.942 3.833 0.000) 12.542 26.609 ( 11.942 3.833 0.000) 12.542 28.906 ( -4.382 -1.954 0.000) 4.798 28.906 ( 4.382 -1.954 0.000) 4.798 28.990 ( -2.818 2.277 0.000) 3.623 28.990 ( 2.818 2.277 0.000) 3.623 29.128 ( -4.236 1.035 0.000) 4.361 29.128 ( 4.236 1.035 0.000) 4.361 29.460 ( -5.529 -2.715 0.000) 6.160 29.460 ( 5.529 -2.715 0.000) 6.160 30.091 ( -5.205 7.242 0.000) 8.918 30.091 ( 5.205 7.242 0.000) 8.918 30.372 ( -4.388 5.389 0.000) 6.949 30.372 ( 4.388 5.389 0.000) 6.949 31.297 ( -21.119 -5.760 0.000) 21.890 31.297 ( 21.119 -5.760 0.000) 21.890 32.199 ( -5.707 -7.109 0.000) 9.117 32.199 ( 5.707 -7.109 0.000) 9.117 34.092 ( -0.178 0.885 0.000) 0.903 34.092 ( 0.178 0.885 0.000) 0.903 34.432 ( -0.889 2.241 0.000) 2.411 34.432 ( 0.889 2.241 0.000) 2.411 34.555 ( -1.990 -0.726 0.000) 2.118 34.555 ( 1.990 -0.726 0.000) 2.118 35.278 ( -14.774 -4.210 0.000) 15.362 35.278 ( 14.774 -4.210 0.000) 15.362 ======================= Grid point 16 (8/30) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 20.061 20.061 0.000) 28.370 1.657 ( 0.746 0.746 0.000) 1.055 1.834 ( -7.530 -7.530 0.000) 10.649 1.977 ( 3.617 3.617 0.000) 5.116 2.000 ( 9.452 9.452 0.000) 13.368 2.145 ( -1.034 -1.034 0.000) 1.462 2.273 ( -0.034 -0.034 0.000) 0.048 2.293 ( -4.104 -4.104 0.000) 5.804 2.501 ( -5.163 -5.163 0.000) 7.301 2.517 ( -4.680 -4.680 0.000) 6.619 2.610 ( -4.944 -4.944 0.000) 6.992 2.697 ( 2.895 2.895 0.000) 4.095 2.780 ( -10.726 -10.726 0.000) 15.169 2.841 ( -2.375 -2.375 0.000) 3.359 2.991 ( 6.513 6.513 0.000) 9.211 3.066 ( 2.151 2.151 0.000) 3.042 3.192 ( -0.528 -0.528 0.000) 0.747 3.242 ( -1.258 -1.258 0.000) 1.779 3.269 ( 0.519 0.519 0.000) 0.734 3.324 ( 7.722 7.722 0.000) 10.921 3.324 ( 4.997 4.997 0.000) 7.067 3.386 ( -2.275 -2.275 0.000) 3.218 3.478 ( 3.671 3.671 0.000) 5.192 3.505 ( 5.097 5.097 0.000) 7.209 3.579 ( -5.206 -5.206 0.000) 7.362 3.634 ( 3.374 3.374 0.000) 4.772 3.635 ( 0.643 0.643 0.000) 0.909 3.775 ( -1.717 -1.717 0.000) 2.428 3.827 ( 2.835 2.835 0.000) 4.009 3.911 ( 3.468 3.468 0.000) 4.905 3.970 ( 6.505 6.505 0.000) 9.200 3.970 ( 4.481 4.481 0.000) 6.337 4.025 ( 1.893 1.893 0.000) 2.677 4.031 ( -2.874 -2.874 0.000) 4.065 4.215 ( -0.930 -0.930 0.000) 1.315 4.233 ( 6.643 6.643 0.000) 9.394 4.364 ( 9.804 9.804 0.000) 13.865 4.381 ( -2.544 -2.544 0.000) 3.598 4.410 ( 3.336 3.336 0.000) 4.718 4.413 ( 2.057 2.057 0.000) 2.908 4.427 ( -1.062 -1.062 0.000) 1.502 4.618 ( 5.130 5.130 0.000) 7.254 4.664 ( 6.879 6.879 0.000) 9.729 4.666 ( 4.969 4.969 0.000) 7.027 4.828 ( -1.041 -1.041 0.000) 1.473 4.873 ( -0.642 -0.642 0.000) 0.908 4.935 ( 3.587 3.587 0.000) 5.073 5.082 ( -1.752 -1.752 0.000) 2.477 5.112 ( 2.144 2.144 0.000) 3.031 5.143 ( 3.118 3.118 0.000) 4.410 5.223 ( -2.843 -2.843 0.000) 4.020 5.469 ( -6.200 -6.200 0.000) 8.768 5.640 ( 13.151 13.151 0.000) 18.598 5.900 ( 9.686 9.686 0.000) 13.699 5.990 ( 5.102 5.102 0.000) 7.215 6.107 ( 7.017 7.017 0.000) 9.924 6.323 ( -1.219 -1.219 0.000) 1.724 6.465 ( 0.342 0.342 0.000) 0.484 6.534 ( 0.554 0.554 0.000) 0.784 6.580 ( -0.224 -0.224 0.000) 0.316 6.829 ( 2.590 2.590 0.000) 3.663 6.924 ( -0.338 -0.338 0.000) 0.479 6.924 ( -11.879 -11.879 0.000) 16.800 6.939 ( 3.710 3.710 0.000) 5.247 6.985 ( 3.049 3.049 0.000) 4.311 7.114 ( -12.478 -12.478 0.000) 17.646 7.282 ( -7.663 -7.663 0.000) 10.838 7.332 ( -7.831 -7.831 0.000) 11.074 8.853 ( -0.253 -0.253 0.000) 0.358 8.886 ( -4.032 -4.032 0.000) 5.702 8.906 ( -6.016 -6.016 0.000) 8.508 9.007 ( -5.617 -5.617 0.000) 7.944 9.077 ( 2.393 2.393 0.000) 3.384 9.127 ( -8.175 -8.175 0.000) 11.561 9.133 ( -7.710 -7.710 0.000) 10.904 9.280 ( 1.145 1.145 0.000) 1.620 9.316 ( 0.429 0.429 0.000) 0.607 9.335 ( -3.297 -3.297 0.000) 4.662 9.505 ( 2.096 2.096 0.000) 2.965 9.638 ( -1.425 -1.425 0.000) 2.015 12.615 ( 8.915 8.915 0.000) 12.608 12.761 ( 8.528 8.528 0.000) 12.060 12.935 ( -3.352 -3.352 0.000) 4.741 13.068 ( -3.644 -3.644 0.000) 5.154 13.319 ( -2.170 -2.170 0.000) 3.068 13.364 ( -2.739 -2.739 0.000) 3.873 13.542 ( -1.581 -1.581 0.000) 2.236 13.566 ( -3.233 -3.233 0.000) 4.572 14.227 ( 0.684 0.684 0.000) 0.967 14.243 ( 0.169 0.169 0.000) 0.239 14.342 ( 1.888 1.888 0.000) 2.670 14.355 ( -3.787 -3.787 0.000) 5.356 14.367 ( 0.637 0.637 0.000) 0.901 14.372 ( -4.383 -4.383 0.000) 6.199 14.510 ( 2.185 2.185 0.000) 3.091 14.538 ( 0.319 0.319 0.000) 0.451 14.754 ( -0.883 -0.883 0.000) 1.249 14.791 ( -1.975 -1.975 0.000) 2.793 14.884 ( 0.274 0.274 0.000) 0.387 15.190 ( -11.527 -11.527 0.000) 16.302 15.569 ( 1.502 1.502 0.000) 2.124 15.586 ( 0.866 0.866 0.000) 1.225 15.734 ( 1.409 1.409 0.000) 1.992 15.755 ( 0.391 0.391 0.000) 0.554 17.101 ( 1.185 1.185 0.000) 1.675 17.111 ( 0.825 0.825 0.000) 1.166 17.279 ( 0.358 0.358 0.000) 0.506 17.295 ( -0.257 -0.257 0.000) 0.364 17.828 ( -0.524 -0.524 0.000) 0.741 17.867 ( -1.796 -1.796 0.000) 2.540 18.239 ( 4.683 4.683 0.000) 6.623 18.353 ( -0.132 -0.132 0.000) 0.187 19.820 ( 2.116 2.116 0.000) 2.992 19.896 ( -0.721 -0.721 0.000) 1.020 20.191 ( 3.833 3.833 0.000) 5.421 20.299 ( -0.467 -0.467 0.000) 0.661 26.098 ( 4.033 4.033 0.000) 5.703 26.139 ( 2.715 2.715 0.000) 3.840 26.512 ( 8.127 8.127 0.000) 11.493 26.814 ( -4.214 -4.214 0.000) 5.960 28.827 ( 0.529 0.529 0.000) 0.748 28.952 ( -3.881 -3.881 0.000) 5.489 28.983 ( 3.318 3.318 0.000) 4.692 29.074 ( 3.112 3.112 0.000) 4.401 29.094 ( 2.446 2.446 0.000) 3.460 29.193 ( -1.463 -1.463 0.000) 2.069 29.308 ( -0.792 -0.792 0.000) 1.120 29.493 ( -4.406 -4.406 0.000) 6.232 30.115 ( 7.696 7.696 0.000) 10.884 30.357 ( 2.562 2.562 0.000) 3.624 30.380 ( 6.329 6.329 0.000) 8.951 30.532 ( 1.838 1.838 0.000) 2.599 30.865 ( 7.394 7.394 0.000) 10.457 31.463 ( -13.817 -13.817 0.000) 19.541 32.003 ( -2.384 -2.384 0.000) 3.372 32.182 ( -8.149 -8.149 0.000) 11.525 34.099 ( 1.000 1.000 0.000) 1.414 34.105 ( 0.834 0.834 0.000) 1.180 34.449 ( 2.086 2.086 0.000) 2.951 34.489 ( 1.564 1.564 0.000) 2.211 34.523 ( 0.227 0.227 0.000) 0.321 34.570 ( -1.724 -1.724 0.000) 2.438 35.041 ( 3.349 3.349 0.000) 4.736 35.401 ( -11.343 -11.343 0.000) 16.041 ======================= Grid point 17 (9/30) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( -4.436 -3.548 0.000) 5.681 1.696 ( 4.436 -3.548 0.000) 5.681 1.778 ( -18.704 16.981 0.000) 25.262 1.778 ( 18.704 16.981 0.000) 25.262 2.135 ( -2.615 -4.652 0.000) 5.336 2.135 ( 2.615 -4.652 0.000) 5.336 2.327 ( -7.701 10.416 0.000) 12.954 2.327 ( 7.701 10.416 0.000) 12.954 2.382 ( -8.046 -4.855 0.000) 9.397 2.382 ( 8.046 -4.855 0.000) 9.397 2.588 ( -5.093 -15.049 0.000) 15.888 2.588 ( 5.093 -15.049 0.000) 15.888 2.781 ( -3.644 -4.534 0.000) 5.817 2.781 ( 3.644 -4.534 0.000) 5.817 3.073 ( -1.893 4.296 0.000) 4.694 3.073 ( 1.893 4.296 0.000) 4.694 3.248 ( -1.506 -4.142 0.000) 4.407 3.248 ( 1.506 -4.142 0.000) 4.407 3.320 ( -7.559 -3.591 0.000) 8.368 3.320 ( 7.559 -3.591 0.000) 8.368 3.383 ( -2.278 3.715 0.000) 4.357 3.383 ( 2.278 3.715 0.000) 4.357 3.460 ( -3.574 -5.281 0.000) 6.377 3.460 ( 3.574 -5.281 0.000) 6.377 3.613 ( -3.782 5.412 0.000) 6.602 3.613 ( 3.782 5.412 0.000) 6.602 3.695 ( -4.724 0.483 0.000) 4.748 3.695 ( 4.724 0.483 0.000) 4.748 3.941 ( -5.694 -0.918 0.000) 5.768 3.941 ( 5.694 -0.918 0.000) 5.768 3.994 ( -0.625 10.495 0.000) 10.514 3.994 ( 0.625 10.495 0.000) 10.514 4.134 ( -6.501 3.387 0.000) 7.330 4.134 ( 6.501 3.387 0.000) 7.330 4.204 ( -11.193 8.289 0.000) 13.928 4.204 ( 11.193 8.289 0.000) 13.928 4.358 ( -1.010 -1.449 0.000) 1.766 4.358 ( 1.010 -1.449 0.000) 1.766 4.452 ( -1.121 2.475 0.000) 2.717 4.452 ( 1.121 2.475 0.000) 2.717 4.620 ( -7.359 8.619 0.000) 11.334 4.620 ( 7.359 8.619 0.000) 11.334 4.757 ( -4.217 3.166 0.000) 5.273 4.757 ( 4.217 3.166 0.000) 5.273 4.774 ( -7.744 2.764 0.000) 8.222 4.774 ( 7.744 2.764 0.000) 8.222 5.005 ( -2.997 2.029 0.000) 3.619 5.005 ( 2.997 2.029 0.000) 3.619 5.172 ( -2.549 -1.490 0.000) 2.952 5.172 ( 2.549 -1.490 0.000) 2.952 5.312 ( -8.310 -7.819 0.000) 11.410 5.312 ( 8.310 -7.819 0.000) 11.410 5.906 ( -9.409 14.554 0.000) 17.330 5.906 ( 9.409 14.554 0.000) 17.330 6.120 ( -5.337 9.756 0.000) 11.121 6.120 ( 5.337 9.756 0.000) 11.121 6.505 ( -9.380 -4.182 0.000) 10.271 6.505 ( 9.380 -4.182 0.000) 10.271 6.610 ( -9.272 -2.681 0.000) 9.651 6.610 ( 9.272 -2.681 0.000) 9.651 6.685 ( -16.988 -7.149 0.000) 18.431 6.685 ( 16.988 -7.149 0.000) 18.431 6.925 ( -2.818 2.805 0.000) 3.976 6.925 ( 2.818 2.805 0.000) 3.976 7.074 ( -9.553 -0.974 0.000) 9.603 7.074 ( 9.553 -0.974 0.000) 9.603 7.127 ( -9.478 -2.923 0.000) 9.918 7.127 ( 9.478 -2.923 0.000) 9.918 8.820 ( -1.286 -5.840 0.000) 5.980 8.820 ( 1.286 -5.840 0.000) 5.980 8.962 ( -6.783 -5.188 0.000) 8.540 8.962 ( 6.783 -5.188 0.000) 8.540 8.974 ( -3.037 -9.511 0.000) 9.984 8.974 ( 3.037 -9.511 0.000) 9.984 9.217 ( -6.899 3.172 0.000) 7.593 9.217 ( 6.899 3.172 0.000) 7.593 9.306 ( -1.096 0.739 0.000) 1.322 9.306 ( 1.096 0.739 0.000) 1.322 9.576 ( -3.879 -0.698 0.000) 3.942 9.576 ( 3.879 -0.698 0.000) 3.942 12.805 ( -8.357 4.314 0.000) 9.405 12.805 ( 8.357 4.314 0.000) 9.405 12.944 ( -7.876 3.112 0.000) 8.469 12.944 ( 7.876 3.112 0.000) 8.469 13.315 ( -1.600 -4.078 0.000) 4.381 13.315 ( 1.600 -4.078 0.000) 4.381 13.525 ( -0.792 -2.718 0.000) 2.831 13.525 ( 0.792 -2.718 0.000) 2.831 14.275 ( -3.459 -1.505 0.000) 3.772 14.275 ( 3.459 -1.505 0.000) 3.772 14.286 ( -3.472 -2.581 0.000) 4.326 14.286 ( 3.472 -2.581 0.000) 4.326 14.369 ( -0.605 1.365 0.000) 1.493 14.369 ( 0.605 1.365 0.000) 1.493 14.538 ( -0.508 1.846 0.000) 1.914 14.538 ( 0.508 1.846 0.000) 1.914 14.755 ( -1.054 -3.344 0.000) 3.506 14.755 ( 1.054 -3.344 0.000) 3.506 14.977 ( -7.925 -8.930 0.000) 11.939 14.977 ( 7.925 -8.930 0.000) 11.939 15.591 ( -0.472 1.503 0.000) 1.575 15.591 ( 0.472 1.503 0.000) 1.575 15.758 ( -0.541 0.529 0.000) 0.757 15.758 ( 0.541 0.529 0.000) 0.757 17.117 ( -0.326 1.112 0.000) 1.159 17.117 ( 0.326 1.112 0.000) 1.159 17.288 ( -0.391 0.231 0.000) 0.454 17.288 ( 0.391 0.231 0.000) 0.454 17.835 ( -1.080 -1.048 0.000) 1.505 17.835 ( 1.080 -1.048 0.000) 1.505 18.320 ( -2.847 2.775 0.000) 3.975 18.320 ( 2.847 2.775 0.000) 3.975 19.866 ( -1.975 1.283 0.000) 2.355 19.866 ( 1.975 1.283 0.000) 2.355 20.263 ( -2.757 2.502 0.000) 3.723 20.263 ( 2.757 2.502 0.000) 3.723 26.157 ( -1.134 3.090 0.000) 3.291 26.157 ( 1.134 3.090 0.000) 3.291 26.683 ( -7.629 2.515 0.000) 8.033 26.683 ( 7.629 2.515 0.000) 8.033 28.871 ( -3.348 -1.119 0.000) 3.530 28.871 ( 3.348 -1.119 0.000) 3.530 29.068 ( -3.939 4.909 0.000) 6.294 29.068 ( 3.939 4.909 0.000) 6.294 29.143 ( -3.097 0.356 0.000) 3.117 29.143 ( 3.097 0.356 0.000) 3.117 29.375 ( -5.890 -5.028 0.000) 7.745 29.375 ( 5.890 -5.028 0.000) 7.745 30.284 ( -7.337 9.748 0.000) 12.200 30.284 ( 7.337 9.748 0.000) 12.200 30.502 ( -4.297 5.835 0.000) 7.247 30.502 ( 4.297 5.835 0.000) 7.247 31.138 ( -15.930 -8.304 0.000) 17.965 31.138 ( 15.930 -8.304 0.000) 17.965 32.034 ( -4.955 -7.089 0.000) 8.649 32.034 ( 4.955 -7.089 0.000) 8.649 34.113 ( -0.188 0.947 0.000) 0.966 34.113 ( 0.188 0.947 0.000) 0.966 34.490 ( -1.350 2.824 0.000) 3.130 34.490 ( 1.350 2.824 0.000) 3.130 34.538 ( -1.196 -0.792 0.000) 1.434 34.538 ( 1.196 -0.792 0.000) 1.434 35.175 ( -9.151 -4.729 0.000) 10.301 35.175 ( 9.151 -4.729 0.000) 10.301 ======================= Grid point 27 (10/30) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 0.000 0.000 0.000) 0.000 1.656 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.150 ( 0.000 0.000 0.000) 0.000 2.150 ( 0.000 0.000 0.000) 0.000 2.188 ( -0.000 -0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.371 ( -0.000 -0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.466 ( 0.000 0.000 0.000) 0.000 2.466 ( 0.000 0.000 0.000) 0.000 2.715 ( -0.000 -0.000 0.000) 0.000 2.715 ( 0.000 0.000 0.000) 0.000 3.180 ( 0.000 0.000 0.000) 0.000 3.180 ( 0.000 0.000 0.000) 0.000 3.199 ( -0.000 -0.000 0.000) 0.000 3.199 ( 0.000 0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.340 ( -0.000 -0.000 0.000) 0.000 3.340 ( 0.000 0.000 0.000) 0.000 3.412 ( 0.000 0.000 0.000) 0.000 3.412 ( 0.000 0.000 0.000) 0.000 3.676 ( 0.000 0.000 0.000) 0.000 3.676 ( 0.000 0.000 0.000) 0.000 3.715 ( -0.000 -0.000 0.000) 0.000 3.715 ( 0.000 0.000 0.000) 0.000 3.927 ( 0.000 0.000 0.000) 0.000 3.927 ( 0.000 0.000 0.000) 0.000 4.075 ( 0.000 0.000 0.000) 0.000 4.075 ( 0.000 0.000 0.000) 0.000 4.171 ( 0.000 0.000 0.000) 0.000 4.171 ( 0.000 0.000 0.000) 0.000 4.329 ( 0.000 0.000 0.000) 0.000 4.329 ( 0.000 0.000 0.000) 0.000 4.399 ( 0.000 0.000 0.000) 0.000 4.399 ( 0.000 0.000 0.000) 0.000 4.492 ( 0.000 0.000 0.000) 0.000 4.492 ( 0.000 0.000 0.000) 0.000 4.696 ( -0.000 -0.000 0.000) 0.000 4.696 ( 0.000 0.000 0.000) 0.000 4.781 ( 0.000 0.000 0.000) 0.000 4.781 ( 0.000 0.000 0.000) 0.000 4.826 ( 0.000 0.000 0.000) 0.000 4.826 ( 0.000 0.000 0.000) 0.000 4.998 ( -0.000 -0.000 0.000) 0.000 4.998 ( 0.000 0.000 0.000) 0.000 5.163 ( 0.000 0.000 0.000) 0.000 5.163 ( 0.000 0.000 0.000) 0.000 5.220 ( 0.000 0.000 0.000) 0.000 5.220 ( 0.000 0.000 0.000) 0.000 6.186 ( -0.000 -0.000 0.000) 0.000 6.186 ( 0.000 0.000 0.000) 0.000 6.306 ( 0.000 0.000 0.000) 0.000 6.306 ( 0.000 0.000 0.000) 0.000 6.358 ( 0.000 0.000 0.000) 0.000 6.358 ( 0.000 0.000 0.000) 0.000 6.551 ( 0.000 0.000 0.000) 0.000 6.551 ( 0.000 0.000 0.000) 0.000 6.586 ( -0.000 -0.000 0.000) 0.000 6.586 ( 0.000 0.000 0.000) 0.000 6.953 ( -0.000 -0.000 0.000) 0.000 6.953 ( 0.000 0.000 0.000) 0.000 7.046 ( -0.000 -0.000 0.000) 0.000 7.046 ( 0.000 0.000 0.000) 0.000 7.077 ( 0.000 0.000 0.000) 0.000 7.077 ( 0.000 0.000 0.000) 0.000 8.744 ( 0.000 0.000 0.000) 0.000 8.744 ( 0.000 0.000 0.000) 0.000 8.860 ( 0.000 0.000 0.000) 0.000 8.860 ( 0.000 0.000 0.000) 0.000 8.910 ( 0.000 0.000 0.000) 0.000 8.910 ( 0.000 0.000 0.000) 0.000 9.262 ( -0.000 -0.000 0.000) 0.000 9.262 ( 0.000 0.000 0.000) 0.000 9.313 ( 0.000 0.000 0.000) 0.000 9.313 ( 0.000 0.000 0.000) 0.000 9.558 ( 0.000 0.000 0.000) 0.000 9.558 ( 0.000 0.000 0.000) 0.000 12.860 ( 0.000 0.000 0.000) 0.000 12.860 ( 0.000 0.000 0.000) 0.000 12.983 ( 0.000 0.000 0.000) 0.000 12.983 ( 0.000 0.000 0.000) 0.000 13.264 ( 0.000 0.000 0.000) 0.000 13.264 ( 0.000 0.000 0.000) 0.000 13.492 ( 0.000 0.000 0.000) 0.000 13.492 ( 0.000 0.000 0.000) 0.000 14.258 ( 0.000 0.000 0.000) 0.000 14.258 ( 0.000 0.000 0.000) 0.000 14.259 ( 0.000 0.000 0.000) 0.000 14.259 ( 0.000 0.000 0.000) 0.000 14.385 ( 0.000 0.000 0.000) 0.000 14.385 ( 0.000 0.000 0.000) 0.000 14.562 ( -0.000 -0.000 0.000) 0.000 14.562 ( 0.000 0.000 0.000) 0.000 14.715 ( 0.000 0.000 0.000) 0.000 14.715 ( 0.000 0.000 0.000) 0.000 14.873 ( 0.000 0.000 0.000) 0.000 14.873 ( 0.000 0.000 0.000) 0.000 15.608 ( 0.000 0.000 0.000) 0.000 15.608 ( 0.000 0.000 0.000) 0.000 15.767 ( 0.000 0.000 0.000) 0.000 15.767 ( 0.000 0.000 0.000) 0.000 17.130 ( 0.000 0.000 0.000) 0.000 17.130 ( 0.000 0.000 0.000) 0.000 17.290 ( 0.000 0.000 0.000) 0.000 17.290 ( 0.000 0.000 0.000) 0.000 17.823 ( 0.000 0.000 0.000) 0.000 17.823 ( 0.000 0.000 0.000) 0.000 18.349 ( 0.000 0.000 0.000) 0.000 18.349 ( 0.000 0.000 0.000) 0.000 19.880 ( 0.000 0.000 0.000) 0.000 19.880 ( 0.000 0.000 0.000) 0.000 20.291 ( 0.000 0.000 0.000) 0.000 20.291 ( 0.000 0.000 0.000) 0.000 26.192 ( 0.000 0.000 0.000) 0.000 26.192 ( 0.000 0.000 0.000) 0.000 26.709 ( 0.000 0.000 0.000) 0.000 26.709 ( 0.000 0.000 0.000) 0.000 28.859 ( 0.000 0.000 0.000) 0.000 28.859 ( 0.000 0.000 0.000) 0.000 29.146 ( 0.000 0.000 0.000) 0.000 29.146 ( 0.000 0.000 0.000) 0.000 29.151 ( 0.000 0.000 0.000) 0.000 29.151 ( 0.000 0.000 0.000) 0.000 29.291 ( 0.000 0.000 0.000) 0.000 29.291 ( 0.000 0.000 0.000) 0.000 30.414 ( 0.000 0.000 0.000) 0.000 30.414 ( 0.000 0.000 0.000) 0.000 30.572 ( 0.000 0.000 0.000) 0.000 30.572 ( 0.000 0.000 0.000) 0.000 31.025 ( -0.000 -0.000 0.000) 0.000 31.025 ( 0.000 0.000 0.000) 0.000 31.951 ( 0.000 0.000 0.000) 0.000 31.951 ( 0.000 0.000 0.000) 0.000 34.124 ( 0.000 0.000 0.000) 0.000 34.124 ( 0.000 0.000 0.000) 0.000 34.525 ( 0.000 0.000 0.000) 0.000 34.525 ( 0.000 0.000 0.000) 0.000 34.528 ( 0.000 0.000 0.000) 0.000 34.528 ( 0.000 0.000 0.000) 0.000 35.117 ( 0.000 0.000 0.000) 0.000 35.117 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (11/30) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 0.000 0.000 25.739) 25.739 0.585 ( 0.000 0.000 25.739) 25.739 1.116 ( 0.000 0.000 48.702) 48.702 1.587 ( -0.000 0.000 -14.713) 14.713 1.587 ( -0.000 0.000 -14.713) 14.713 2.185 ( 0.000 0.000 1.177) 1.177 2.262 ( 0.000 0.000 -1.664) 1.664 2.408 ( 0.000 0.000 -1.020) 1.020 2.408 ( -0.000 0.000 -1.020) 1.020 2.539 ( 0.000 0.000 4.277) 4.277 2.539 ( -0.000 -0.000 4.277) 4.277 2.652 ( -0.000 0.000 3.038) 3.038 2.736 ( -0.000 0.000 -20.275) 20.275 2.798 ( 0.000 0.000 -1.525) 1.525 2.822 ( -0.000 -0.000 3.583) 3.583 2.822 ( 0.000 0.000 3.583) 3.583 2.885 ( -0.000 0.000 -1.306) 1.306 2.885 ( -0.000 0.000 -1.306) 1.306 3.100 ( 0.000 0.000 -2.122) 2.122 3.100 ( 0.000 0.000 -2.122) 2.122 3.342 ( 0.000 0.000 7.102) 7.102 3.342 ( 0.000 0.000 7.102) 7.102 3.373 ( -0.000 -0.000 12.945) 12.945 3.458 ( -0.000 -0.000 -2.874) 2.874 3.508 ( 0.000 0.000 -2.663) 2.663 3.613 ( 0.000 0.000 3.637) 3.637 3.773 ( -0.000 -0.000 6.513) 6.513 3.793 ( 0.000 0.000 -2.219) 2.219 3.793 ( 0.000 0.000 -2.219) 2.219 3.799 ( 0.000 0.000 -1.563) 1.563 3.863 ( 0.000 0.000 6.469) 6.469 3.944 ( 0.000 -0.000 -12.375) 12.375 3.944 ( 0.000 0.000 -12.375) 12.375 4.087 ( 0.000 0.000 -6.840) 6.840 4.092 ( 0.000 0.000 1.080) 1.080 4.092 ( 0.000 0.000 1.080) 1.080 4.153 ( 0.000 0.000 -3.894) 3.894 4.158 ( 0.000 0.000 0.488) 0.488 4.158 ( -0.000 0.000 0.488) 0.488 4.218 ( 0.000 0.000 -17.216) 17.216 4.386 ( 0.000 0.000 1.980) 1.980 4.530 ( 0.000 0.000 8.169) 8.169 4.530 ( -0.000 -0.000 8.169) 8.169 4.588 ( 0.000 0.000 -4.293) 4.293 4.616 ( -0.000 0.000 4.688) 4.688 4.704 ( 0.000 0.000 2.909) 2.909 4.704 ( 0.000 0.000 2.909) 2.909 4.905 ( 0.000 0.000 -2.749) 2.749 4.905 ( -0.000 -0.000 -2.749) 2.749 4.922 ( 0.000 0.000 -1.835) 1.835 4.922 ( -0.000 -0.000 -1.835) 1.835 5.036 ( 0.000 0.000 -16.330) 16.330 5.472 ( 0.000 0.000 11.442) 11.442 5.933 ( 0.000 0.000 -6.331) 6.331 6.172 ( -0.000 0.000 18.857) 18.857 6.504 ( -0.000 -0.000 -2.058) 2.058 6.589 ( 0.000 -0.000 3.665) 3.665 6.638 ( 0.000 0.000 0.729) 0.729 6.679 ( 0.000 0.000 -0.707) 0.707 6.750 ( 0.000 0.000 6.387) 6.387 6.925 ( 0.000 0.000 -4.294) 4.294 7.120 ( 0.000 0.000 0.649) 0.649 7.156 ( 0.000 0.000 -0.614) 0.614 7.168 ( 0.000 0.000 -8.794) 8.794 7.343 ( 0.000 0.000 1.008) 1.008 7.343 ( -0.000 0.000 1.008) 1.008 7.404 ( -0.000 0.000 -1.097) 1.097 7.404 ( -0.000 -0.000 -1.097) 1.097 9.002 ( 0.000 0.000 2.094) 2.094 9.136 ( 0.000 0.000 -2.919) 2.919 9.137 ( 0.000 0.000 1.278) 1.278 9.137 ( 0.000 0.000 1.278) 1.278 9.236 ( 0.000 0.000 -1.569) 1.569 9.236 ( 0.000 0.000 -1.569) 1.569 9.369 ( 0.000 0.000 1.378) 1.378 9.369 ( 0.000 0.000 1.378) 1.378 9.439 ( 0.000 0.000 -1.130) 1.130 9.439 ( 0.000 -0.000 -1.130) 1.130 9.490 ( 0.000 0.000 2.214) 2.214 9.583 ( 0.000 0.000 -1.320) 1.320 12.116 ( -0.000 0.000 1.811) 1.811 12.228 ( 0.000 0.000 -2.240) 2.240 13.258 ( -0.000 0.000 1.637) 1.637 13.339 ( -0.000 0.000 -1.292) 1.292 13.379 ( 0.000 0.000 -1.413) 1.413 13.379 ( -0.000 0.000 -1.413) 1.413 13.604 ( 0.000 0.000 1.371) 1.371 13.604 ( 0.000 0.000 1.371) 1.371 14.274 ( -0.000 -0.000 0.952) 0.952 14.316 ( -0.000 0.000 0.224) 0.224 14.324 ( -0.000 0.000 -0.092) 0.092 14.340 ( 0.000 0.000 -1.628) 1.628 14.460 ( 0.000 0.000 1.661) 1.661 14.532 ( 0.000 0.000 -1.121) 1.121 14.606 ( 0.000 0.000 0.936) 0.936 14.606 ( 0.000 0.000 0.936) 0.936 14.656 ( -0.000 0.000 0.229) 0.229 14.658 ( 0.000 0.000 -0.810) 0.810 14.658 ( -0.000 -0.000 -0.810) 0.810 14.668 ( 0.000 0.000 -0.185) 0.185 15.561 ( -0.000 -0.000 2.477) 2.477 15.561 ( 0.000 0.000 2.477) 2.477 15.702 ( 0.000 0.000 -2.541) 2.541 15.702 ( 0.000 0.000 -2.541) 2.541 16.989 ( -0.000 -0.000 -2.833) 2.833 16.989 ( 0.000 -0.000 -2.833) 2.833 17.317 ( 0.000 0.000 2.593) 2.593 17.317 ( 0.000 0.000 2.593) 2.593 17.897 ( -0.000 0.000 0.581) 0.581 17.934 ( 0.000 0.000 -0.762) 0.762 18.290 ( -0.000 -0.000 1.263) 1.263 18.352 ( 0.000 -0.000 -0.986) 0.986 19.808 ( 0.000 0.000 1.145) 1.145 19.933 ( 0.000 0.000 -4.280) 4.280 20.229 ( 0.000 0.000 4.250) 4.250 20.355 ( -0.000 -0.000 -1.203) 1.203 25.824 ( -0.000 0.000 0.469) 0.469 25.824 ( 0.000 0.000 0.469) 0.469 26.000 ( 0.000 0.000 -0.540) 0.540 26.000 ( -0.000 0.000 -0.540) 0.540 28.850 ( 0.000 0.000 -0.996) 0.996 28.850 ( 0.000 0.000 -0.996) 0.996 28.943 ( 0.000 0.000 0.960) 0.960 28.943 ( 0.000 0.000 0.960) 0.960 29.217 ( -0.000 0.000 0.949) 0.949 29.308 ( -0.000 0.000 -3.040) 3.040 29.439 ( -0.000 0.000 2.240) 2.240 29.487 ( -0.000 0.000 -0.205) 0.205 29.932 ( -0.000 0.000 2.810) 2.810 30.103 ( -0.000 -0.000 -3.330) 3.330 30.132 ( -0.000 -0.000 0.323) 0.323 30.132 ( 0.000 0.000 0.323) 0.323 30.363 ( 0.000 0.000 -0.351) 0.351 30.363 ( 0.000 0.000 -0.351) 0.351 32.215 ( -0.000 0.000 5.609) 5.609 32.517 ( 0.000 0.000 -5.273) 5.273 34.078 ( -0.000 -0.000 2.996) 2.996 34.078 ( -0.000 0.000 2.996) 2.996 34.345 ( 0.000 0.000 -2.825) 2.825 34.345 ( 0.000 0.000 -2.825) 2.825 34.546 ( 0.000 0.000 3.409) 3.409 34.735 ( 0.000 0.000 -3.344) 3.344 36.135 ( -0.000 -0.000 0.699) 0.699 36.172 ( -0.000 0.000 -0.629) 0.629 ======================= Grid point 50 (12/30) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 22.545 0.000 17.044) 28.263 0.963 ( 8.976 0.000 30.792) 32.074 1.505 ( 38.938 0.000 16.580) 42.321 1.728 ( 11.966 0.000 -9.050) 15.003 1.839 ( 10.024 0.000 -12.469) 15.999 2.099 ( -3.986 0.000 1.182) 4.157 2.202 ( 1.913 0.000 -0.957) 2.139 2.352 ( -12.776 0.000 -2.648) 13.048 2.442 ( -10.497 0.000 -0.152) 10.498 2.535 ( 10.035 0.000 1.508) 10.147 2.576 ( 8.819 0.000 -0.618) 8.840 2.654 ( 7.520 0.000 6.656) 10.042 2.677 ( -3.586 0.000 -4.400) 5.676 2.820 ( 2.825 0.000 -7.388) 7.910 2.822 ( -6.538 0.000 -1.389) 6.684 2.918 ( 5.870 0.000 2.854) 6.528 2.947 ( 6.591 0.000 -1.237) 6.706 3.019 ( 10.836 0.000 -2.164) 11.050 3.117 ( 6.002 0.000 4.816) 7.695 3.149 ( 3.781 0.000 0.850) 3.876 3.363 ( 0.693 0.000 0.472) 0.839 3.380 ( -1.655 0.000 2.040) 2.626 3.473 ( 2.364 0.000 -1.643) 2.879 3.496 ( -0.622 0.000 -0.785) 1.002 3.597 ( 4.145 0.000 5.265) 6.701 3.620 ( -7.471 0.000 -2.580) 7.904 3.660 ( 8.042 0.000 0.464) 8.056 3.758 ( -6.258 0.000 0.036) 6.258 3.772 ( 6.320 0.000 5.547) 8.409 3.793 ( -1.765 0.000 1.633) 2.405 3.848 ( -1.820 0.000 -7.845) 8.053 3.895 ( 0.763 0.000 -2.365) 2.485 4.002 ( -5.514 0.000 -2.243) 5.953 4.008 ( 4.974 0.000 -10.183) 11.333 4.034 ( -4.119 0.000 -3.335) 5.300 4.118 ( -0.189 0.000 -0.209) 0.282 4.164 ( 1.430 0.000 2.157) 2.588 4.171 ( 2.652 0.000 -0.441) 2.688 4.241 ( 3.233 0.000 -2.315) 3.977 4.328 ( 3.950 0.000 -9.257) 10.065 4.391 ( 2.828 0.000 5.980) 6.615 4.542 ( 0.069 0.000 5.964) 5.964 4.550 ( 2.929 0.000 8.584) 9.070 4.649 ( 5.106 0.000 5.012) 7.155 4.712 ( 5.551 0.000 -2.356) 6.030 4.731 ( 0.761 0.000 -2.058) 2.194 4.765 ( 6.902 0.000 -2.748) 7.429 4.787 ( -5.622 0.000 -2.275) 6.064 4.925 ( 2.401 0.000 -0.797) 2.530 4.981 ( 5.575 0.000 -1.883) 5.885 5.129 ( 4.681 0.000 -12.617) 13.458 5.150 ( 14.772 0.000 -9.648) 17.643 5.516 ( 3.994 0.000 10.140) 10.898 5.914 ( -1.785 0.000 -5.474) 5.757 6.089 ( -6.334 0.000 14.430) 15.759 6.208 ( -24.125 0.000 14.598) 28.198 6.557 ( -2.341 0.000 1.696) 2.891 6.617 ( -2.141 0.000 0.589) 2.220 6.636 ( -5.125 0.000 1.651) 5.385 6.659 ( -0.919 0.000 -0.610) 1.103 6.731 ( -0.545 0.000 4.084) 4.120 6.916 ( -1.709 0.000 -3.199) 3.627 6.921 ( -12.005 0.000 1.725) 12.128 7.020 ( -10.056 0.000 -1.401) 10.153 7.315 ( -3.704 0.000 1.008) 3.839 7.369 ( -4.193 0.000 -0.982) 4.307 7.463 ( 2.781 0.000 1.845) 3.338 7.662 ( 1.411 0.000 -6.693) 6.840 8.920 ( -3.956 0.000 1.456) 4.216 9.011 ( -6.020 0.000 -1.951) 6.328 9.166 ( 1.761 0.000 1.604) 2.382 9.184 ( 1.518 0.000 1.261) 1.974 9.248 ( -9.142 0.000 1.848) 9.327 9.273 ( 0.996 0.000 -0.950) 1.376 9.352 ( -5.121 0.000 -1.589) 5.362 9.356 ( 3.947 0.000 -3.448) 5.241 9.387 ( 1.003 0.000 2.593) 2.780 9.486 ( -0.710 0.000 1.858) 1.989 9.552 ( -3.017 0.000 -0.761) 3.112 9.572 ( 0.443 0.000 -5.728) 5.745 12.199 ( 7.634 0.000 1.815) 7.847 12.315 ( 8.059 0.000 -2.471) 8.430 13.174 ( -7.371 0.000 1.632) 7.549 13.265 ( -6.320 0.000 -1.917) 6.604 13.415 ( 0.462 0.000 0.980) 1.084 13.432 ( 3.420 0.000 -0.485) 3.454 13.588 ( -1.037 0.000 1.717) 2.006 13.705 ( 2.617 0.000 -4.833) 5.496 14.242 ( 0.719 0.000 1.780) 1.920 14.279 ( -2.443 0.000 0.235) 2.454 14.305 ( -1.003 0.000 -0.189) 1.020 14.341 ( 0.041 0.000 -1.947) 1.947 14.430 ( -0.543 0.000 2.108) 2.177 14.521 ( -0.242 0.000 -1.642) 1.660 14.559 ( -3.616 0.000 0.644) 3.673 14.591 ( -3.830 0.000 -0.508) 3.863 14.717 ( 7.440 0.000 2.728) 7.924 14.727 ( 5.378 0.000 1.003) 5.470 14.783 ( 8.128 0.000 -0.978) 8.187 15.127 ( 22.025 0.000 -22.812) 31.710 15.554 ( -0.515 0.000 2.140) 2.202 15.579 ( 1.532 0.000 2.476) 2.912 15.677 ( -2.469 0.000 -2.398) 3.442 15.728 ( 2.121 0.000 -2.771) 3.490 17.004 ( 0.861 0.000 -2.545) 2.687 17.006 ( 1.366 0.000 -2.938) 3.240 17.319 ( 0.183 0.000 2.766) 2.772 17.329 ( 0.467 0.000 1.914) 1.970 17.887 ( -0.821 0.000 0.644) 1.044 17.928 ( -0.402 0.000 -0.960) 1.040 18.172 ( -5.548 0.000 7.171) 9.067 18.323 ( -2.592 0.000 -1.411) 2.951 19.787 ( -1.445 0.000 0.594) 1.562 19.873 ( -2.949 0.000 -3.345) 4.459 20.170 ( -2.196 0.000 6.723) 7.073 20.323 ( -2.746 0.000 -1.148) 2.977 25.878 ( 4.144 0.000 1.402) 4.375 25.911 ( 6.689 0.000 0.725) 6.729 26.097 ( 8.450 0.000 1.306) 8.550 26.534 ( 19.383 0.000 -23.862) 30.742 28.854 ( 0.252 0.000 -0.509) 0.568 28.874 ( 1.586 0.000 -1.616) 2.264 28.965 ( 0.584 0.000 0.492) 0.764 28.966 ( 1.952 0.000 0.498) 2.015 29.184 ( -2.734 0.000 1.203) 2.987 29.268 ( -3.157 0.000 -2.196) 3.845 29.388 ( -2.524 0.000 1.573) 2.974 29.474 ( 1.145 0.000 -3.113) 3.317 29.941 ( 1.292 0.000 2.872) 3.149 30.110 ( 0.282 0.000 -2.257) 2.275 30.150 ( 1.096 0.000 0.562) 1.232 30.278 ( 4.756 0.000 -3.940) 6.176 30.483 ( 16.355 0.000 5.891) 17.384 31.088 ( 43.324 0.000 -36.483) 56.638 32.124 ( -8.480 0.000 6.055) 10.420 32.459 ( -5.398 0.000 -6.017) 8.084 34.092 ( 1.233 0.000 3.300) 3.523 34.094 ( 1.306 0.000 3.082) 3.347 34.349 ( 0.381 0.000 -2.809) 2.835 34.358 ( 1.027 0.000 -3.114) 3.279 34.556 ( 1.055 0.000 3.955) 4.093 34.772 ( 3.606 0.000 -3.702) 5.168 35.565 ( -33.454 0.000 28.334) 43.840 36.011 ( -14.109 0.000 -2.703) 14.365 ======================= Grid point 51 (13/30) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 13.842 0.000 21.021) 25.169 1.386 ( 23.120 0.000 9.488) 24.991 1.804 ( -7.516 0.000 -5.118) 9.093 1.874 ( -2.544 0.000 -1.515) 2.961 1.961 ( 11.950 0.000 -9.181) 15.070 2.046 ( -13.849 0.000 -0.626) 13.863 2.173 ( -10.786 0.000 2.274) 11.023 2.263 ( 0.252 0.000 -3.671) 3.679 2.416 ( 15.515 0.000 2.433) 15.705 2.486 ( -9.038 0.000 -1.636) 9.185 2.608 ( -4.559 0.000 2.968) 5.440 2.835 ( 0.029 0.000 -5.965) 5.965 2.841 ( 9.308 0.000 5.265) 10.694 2.872 ( 16.548 0.000 1.639) 16.629 3.029 ( 18.565 0.000 -2.887) 18.788 3.058 ( 5.390 0.000 -1.346) 5.555 3.105 ( 11.016 0.000 0.306) 11.020 3.202 ( -5.080 0.000 1.474) 5.290 3.245 ( 5.402 0.000 1.518) 5.611 3.248 ( 3.793 0.000 1.510) 4.082 3.289 ( 8.765 0.000 -1.903) 8.969 3.322 ( -3.060 0.000 -0.067) 3.060 3.460 ( -2.288 0.000 -0.186) 2.296 3.482 ( -1.924 0.000 3.159) 3.699 3.556 ( -6.042 0.000 1.050) 6.133 3.602 ( -1.382 0.000 3.765) 4.011 3.687 ( 3.315 0.000 -5.545) 6.460 3.765 ( 1.897 0.000 -2.859) 3.431 3.767 ( -1.667 0.000 -3.908) 4.249 3.801 ( 0.502 0.000 -5.296) 5.320 3.869 ( -2.392 0.000 0.140) 2.396 3.945 ( -3.274 0.000 -1.670) 3.676 3.953 ( 1.147 0.000 0.053) 1.148 4.039 ( -4.377 0.000 -4.774) 6.477 4.087 ( 12.344 0.000 -1.605) 12.448 4.145 ( 4.822 0.000 1.340) 5.005 4.178 ( 2.126 0.000 2.837) 3.545 4.219 ( 0.996 0.000 1.575) 1.864 4.284 ( 0.681 0.000 -1.093) 1.287 4.378 ( 2.166 0.000 -5.292) 5.718 4.516 ( 8.185 0.000 8.185) 11.575 4.574 ( -0.665 0.000 5.758) 5.796 4.620 ( -4.621 0.000 4.963) 6.781 4.653 ( 2.470 0.000 4.599) 5.220 4.679 ( 2.639 0.000 4.894) 5.560 4.750 ( -1.509 0.000 -0.213) 1.524 4.810 ( 4.064 0.000 -3.127) 5.128 4.882 ( 2.340 0.000 3.827) 4.485 5.117 ( 6.381 0.000 -2.615) 6.896 5.173 ( 16.236 0.000 -8.668) 18.404 5.200 ( 2.307 0.000 -8.678) 8.980 5.389 ( 6.909 0.000 -9.039) 11.377 5.617 ( 4.977 0.000 7.265) 8.806 5.819 ( -6.381 0.000 5.065) 8.147 5.943 ( -2.070 0.000 1.226) 2.406 5.993 ( -1.991 0.000 4.837) 5.231 6.523 ( -0.635 0.000 0.274) 0.692 6.565 ( -2.007 0.000 -0.923) 2.209 6.651 ( 4.840 0.000 1.007) 4.943 6.699 ( -2.404 0.000 1.504) 2.836 6.708 ( 5.331 0.000 -0.647) 5.370 6.762 ( 0.909 0.000 2.806) 2.950 6.833 ( -4.880 0.000 -2.471) 5.470 6.879 ( -2.264 0.000 -2.020) 3.034 7.146 ( -12.260 0.000 0.866) 12.290 7.192 ( -12.380 0.000 -0.895) 12.412 7.337 ( -14.206 0.000 1.785) 14.317 7.483 ( -17.344 0.000 -3.914) 17.781 8.915 ( 3.568 0.000 0.849) 3.667 8.973 ( 2.664 0.000 -1.478) 3.046 9.072 ( -5.593 0.000 2.053) 5.958 9.161 ( -3.530 0.000 0.214) 3.537 9.185 ( -3.867 0.000 -1.014) 3.998 9.202 ( 0.759 0.000 0.864) 1.151 9.317 ( -5.773 0.000 -1.705) 6.019 9.323 ( -2.995 0.000 -1.176) 3.217 9.384 ( -1.097 0.000 3.345) 3.520 9.466 ( -5.736 0.000 1.669) 5.974 9.509 ( 0.650 0.000 -0.228) 0.689 9.519 ( 1.430 0.000 -1.628) 2.167 12.418 ( 12.491 0.000 1.896) 12.634 12.541 ( 12.606 0.000 -2.589) 12.869 12.968 ( -11.587 0.000 1.898) 11.741 13.080 ( -10.857 0.000 -2.297) 11.097 13.428 ( 1.287 0.000 1.733) 2.158 13.484 ( 1.168 0.000 -0.030) 1.169 13.574 ( -0.257 0.000 1.430) 1.453 13.684 ( -3.378 0.000 -2.349) 4.115 14.266 ( 1.689 0.000 0.735) 1.842 14.286 ( 2.592 0.000 0.588) 2.658 14.310 ( 1.772 0.000 -0.217) 1.786 14.342 ( 0.034 0.000 -0.887) 0.888 14.444 ( 1.244 0.000 1.345) 1.832 14.462 ( -5.241 0.000 0.594) 5.274 14.495 ( -4.871 0.000 -0.588) 4.907 14.511 ( -0.913 0.000 -1.120) 1.444 14.848 ( 5.269 0.000 2.407) 5.793 14.860 ( 5.340 0.000 4.622) 7.062 14.993 ( 11.012 0.000 -2.067) 11.204 15.351 ( -0.127 0.000 -14.210) 14.210 15.545 ( -0.186 0.000 1.500) 1.511 15.580 ( -1.989 0.000 1.778) 2.668 15.676 ( 4.210 0.000 -2.529) 4.911 15.769 ( 1.258 0.000 -3.346) 3.575 17.018 ( 0.568 0.000 -2.078) 2.154 17.030 ( 0.613 0.000 -3.063) 3.123 17.321 ( -0.056 0.000 2.887) 2.887 17.326 ( -0.485 0.000 2.384) 2.433 17.872 ( -0.293 0.000 0.814) 0.865 17.913 ( -1.192 0.000 -0.608) 1.338 18.128 ( 0.880 0.000 3.516) 3.625 18.254 ( -3.630 0.000 -1.595) 3.965 19.770 ( 0.138 0.000 -0.306) 0.336 19.829 ( -1.717 0.000 -3.372) 3.785 20.152 ( 0.425 0.000 4.288) 4.309 20.253 ( -3.545 0.000 -0.424) 3.571 25.985 ( 5.397 0.000 2.133) 5.803 26.044 ( 4.672 0.000 1.168) 4.816 26.301 ( 9.936 0.000 1.259) 10.015 26.656 ( -3.327 0.000 -11.732) 12.195 28.868 ( 1.561 0.000 -0.031) 1.561 28.900 ( 1.395 0.000 -1.788) 2.268 28.986 ( 0.241 0.000 0.333) 0.411 28.993 ( -0.369 0.000 -0.290) 0.469 29.125 ( -1.346 0.000 3.230) 3.499 29.212 ( -2.060 0.000 0.806) 2.212 29.374 ( 1.481 0.000 -0.927) 1.747 29.492 ( -0.601 0.000 -4.849) 4.886 29.984 ( 2.547 0.000 2.910) 3.867 30.090 ( -1.832 0.000 1.311) 2.253 30.200 ( 3.185 0.000 -2.406) 3.992 30.302 ( -0.681 0.000 -4.155) 4.211 30.957 ( 24.769 0.000 8.759) 26.272 31.742 ( 18.824 0.000 -27.399) 33.243 31.869 ( -14.018 0.000 5.865) 15.195 32.302 ( -9.141 0.000 -8.800) 12.689 34.122 ( 1.301 0.000 3.904) 4.115 34.123 ( 1.224 0.000 3.550) 3.755 34.359 ( 0.588 0.000 -2.826) 2.886 34.375 ( 0.329 0.000 -3.126) 3.144 34.599 ( 3.250 0.000 6.105) 6.916 34.849 ( -0.838 0.000 3.522) 3.621 35.103 ( -6.231 0.000 14.399) 15.689 35.644 ( -18.903 0.000 -5.465) 19.677 ======================= Grid point 52 (14/30) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( -16.225 0.000 6.282) 17.399 1.519 ( 16.225 0.000 6.282) 17.399 1.810 ( -7.514 0.000 3.511) 8.294 1.810 ( 7.514 0.000 3.511) 8.294 1.913 ( -8.002 0.000 -0.693) 8.032 1.913 ( 8.002 0.000 -0.693) 8.032 2.216 ( -9.628 0.000 -7.758) 12.364 2.216 ( 9.628 0.000 -7.758) 12.364 2.341 ( -2.584 0.000 -0.044) 2.584 2.341 ( 2.584 0.000 -0.044) 2.584 2.767 ( -6.537 0.000 -2.605) 7.037 2.767 ( 6.537 0.000 -2.605) 7.037 3.011 ( -7.577 0.000 4.112) 8.621 3.011 ( 7.577 0.000 4.112) 8.621 3.141 ( -1.346 0.000 0.084) 1.349 3.141 ( 1.346 0.000 0.084) 1.349 3.264 ( -0.775 0.000 3.180) 3.273 3.264 ( 0.775 0.000 3.180) 3.273 3.274 ( -3.639 0.000 2.969) 4.696 3.274 ( 3.639 0.000 2.969) 4.696 3.373 ( -9.482 0.000 0.041) 9.482 3.373 ( 9.482 0.000 0.041) 9.482 3.439 ( -0.679 0.000 -4.248) 4.302 3.439 ( 0.679 0.000 -4.248) 4.302 3.518 ( -8.392 0.000 -0.082) 8.392 3.518 ( 8.392 0.000 -0.082) 8.392 3.734 ( -1.828 0.000 -5.888) 6.165 3.734 ( 1.828 0.000 -5.888) 6.165 3.790 ( -1.774 0.000 -5.633) 5.905 3.790 ( 1.774 0.000 -5.633) 5.905 3.913 ( -2.201 0.000 6.594) 6.952 3.913 ( 2.201 0.000 6.594) 6.952 3.954 ( -0.882 0.000 -4.993) 5.070 3.954 ( 0.882 0.000 -4.993) 5.070 4.161 ( -2.258 0.000 5.410) 5.863 4.161 ( 2.258 0.000 5.410) 5.863 4.259 ( -2.635 0.000 -1.221) 2.904 4.259 ( 2.635 0.000 -1.221) 2.904 4.376 ( -6.955 0.000 -5.763) 9.033 4.376 ( 6.955 0.000 -5.763) 9.033 4.517 ( -0.260 0.000 4.687) 4.694 4.517 ( 0.260 0.000 4.687) 4.694 4.668 ( -3.651 0.000 6.343) 7.319 4.668 ( 3.651 0.000 6.343) 7.319 4.732 ( -0.407 0.000 4.487) 4.505 4.732 ( 0.407 0.000 4.487) 4.505 4.880 ( -2.530 0.000 3.173) 4.058 4.880 ( 2.530 0.000 3.173) 4.058 5.211 ( -1.755 0.000 -4.445) 4.779 5.211 ( 1.755 0.000 -4.445) 4.779 5.414 ( -4.758 0.000 -9.652) 10.761 5.414 ( 4.758 0.000 -9.652) 10.761 5.724 ( -4.604 0.000 6.539) 7.997 5.724 ( 4.604 0.000 6.539) 7.997 5.957 ( -2.115 0.000 -0.756) 2.246 5.957 ( 2.115 0.000 -0.756) 2.246 6.530 ( -1.169 0.000 -0.600) 1.314 6.530 ( 1.169 0.000 -0.600) 1.314 6.719 ( -4.318 0.000 0.492) 4.346 6.719 ( 4.318 0.000 0.492) 4.346 6.814 ( -1.718 0.000 0.672) 1.845 6.814 ( 1.718 0.000 0.672) 1.845 6.913 ( -4.879 0.000 -1.289) 5.047 6.913 ( 4.879 0.000 -1.289) 5.047 6.997 ( -10.639 0.000 0.573) 10.655 6.997 ( 10.639 0.000 0.573) 10.655 7.047 ( -18.041 0.000 -1.417) 18.097 7.047 ( 18.041 0.000 -1.417) 18.097 9.002 ( -2.278 0.000 1.134) 2.545 9.002 ( 2.278 0.000 1.134) 2.545 9.084 ( -4.739 0.000 -2.019) 5.151 9.084 ( 4.739 0.000 -2.019) 5.151 9.158 ( -2.655 0.000 1.518) 3.058 9.158 ( 2.655 0.000 1.518) 3.058 9.246 ( -0.811 0.000 -2.150) 2.297 9.246 ( 0.811 0.000 -2.150) 2.297 9.384 ( -1.295 0.000 4.094) 4.294 9.384 ( 1.295 0.000 4.094) 4.294 9.535 ( -0.533 0.000 -1.411) 1.509 9.535 ( 0.533 0.000 -1.411) 1.509 12.697 ( -12.970 0.000 1.723) 13.084 12.697 ( 12.970 0.000 1.723) 13.084 12.823 ( -12.751 0.000 -2.265) 12.951 12.823 ( 12.751 0.000 -2.265) 12.951 13.469 ( -2.164 0.000 1.611) 2.698 13.469 ( 2.164 0.000 1.611) 2.698 13.604 ( -3.302 0.000 -1.055) 3.466 13.604 ( 3.302 0.000 -1.055) 3.466 14.321 ( -0.346 0.000 0.748) 0.825 14.321 ( 0.346 0.000 0.748) 0.825 14.355 ( -3.521 0.000 0.294) 3.534 14.355 ( 3.521 0.000 0.294) 3.534 14.383 ( -4.632 0.000 -0.442) 4.653 14.383 ( 4.632 0.000 -0.442) 4.653 14.484 ( -1.605 0.000 -0.205) 1.618 14.484 ( 1.605 0.000 -0.205) 1.618 14.915 ( -0.449 0.000 4.291) 4.314 14.915 ( 0.449 0.000 4.291) 4.314 15.220 ( -9.768 0.000 -5.426) 11.174 15.220 ( 9.768 0.000 -5.426) 11.174 15.552 ( -0.804 0.000 1.466) 1.672 15.552 ( 0.804 0.000 1.466) 1.672 15.760 ( -2.434 0.000 -3.924) 4.617 15.760 ( 2.434 0.000 -3.924) 4.617 17.030 ( -0.484 0.000 -2.624) 2.668 17.030 ( 0.484 0.000 -2.624) 2.668 17.320 ( -0.041 0.000 2.676) 2.676 17.320 ( 0.041 0.000 2.676) 2.676 17.883 ( -1.284 0.000 0.626) 1.429 17.883 ( 1.284 0.000 0.626) 1.429 18.178 ( -3.330 0.000 -0.248) 3.339 18.178 ( 3.330 0.000 -0.248) 3.339 19.792 ( -1.647 0.000 -1.653) 2.334 19.792 ( 1.647 0.000 -1.653) 2.334 20.186 ( -2.602 0.000 1.408) 2.959 20.186 ( 2.602 0.000 1.408) 2.959 26.073 ( -2.031 0.000 2.409) 3.151 26.073 ( 2.031 0.000 2.409) 3.151 26.507 ( -9.282 0.000 -4.044) 10.124 26.507 ( 9.282 0.000 -4.044) 10.124 28.927 ( -3.007 0.000 -0.418) 3.036 28.927 ( 3.007 0.000 -0.418) 3.036 28.953 ( -1.949 0.000 -0.801) 2.107 28.953 ( 1.949 0.000 -0.801) 2.107 29.159 ( -3.037 0.000 3.486) 4.623 29.159 ( 3.037 0.000 3.486) 4.623 29.440 ( -3.758 0.000 -3.760) 5.316 29.440 ( 3.758 0.000 -3.760) 5.316 30.041 ( -2.699 0.000 2.547) 3.711 30.041 ( 2.699 0.000 2.547) 3.711 30.265 ( -2.633 0.000 -3.487) 4.369 30.265 ( 2.633 0.000 -3.487) 4.369 31.458 ( -21.805 0.000 8.572) 23.429 31.458 ( 21.805 0.000 8.572) 23.429 32.079 ( -12.104 0.000 -15.448) 19.625 32.079 ( 12.104 0.000 -15.448) 19.625 34.137 ( -0.016 0.000 4.040) 4.041 34.137 ( 0.016 0.000 4.040) 4.041 34.372 ( -0.485 0.000 -2.913) 2.953 34.372 ( 0.485 0.000 -2.913) 2.953 34.706 ( -7.117 0.000 10.686) 12.839 34.706 ( 7.117 0.000 10.686) 12.839 35.271 ( -15.273 0.000 -4.725) 15.987 35.271 ( 15.273 0.000 -4.725) 15.987 ======================= Grid point 57 (15/30) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 6.049 6.049 28.981) 30.218 1.189 ( 19.205 19.205 10.909) 29.269 1.746 ( 4.753 4.753 -9.152) 11.356 1.911 ( 31.808 31.808 14.601) 47.294 1.999 ( 1.669 1.669 -15.306) 15.486 2.022 ( -3.512 -3.512 1.833) 5.295 2.192 ( -1.278 -1.278 -1.245) 2.194 2.384 ( -6.157 -6.157 -0.263) 8.712 2.445 ( -2.925 -2.925 -6.330) 7.562 2.479 ( -0.611 -0.611 4.430) 4.513 2.561 ( 14.306 14.306 -0.902) 20.251 2.672 ( 2.482 2.482 4.922) 6.045 2.714 ( -0.913 -0.913 -6.119) 6.254 2.761 ( -0.858 -0.858 2.700) 2.960 2.890 ( 1.873 1.873 -2.272) 3.490 2.956 ( 2.988 2.988 -5.905) 7.261 2.967 ( 2.582 2.582 -2.334) 4.334 3.053 ( 6.058 6.058 2.260) 8.860 3.190 ( 1.303 1.303 -1.616) 2.451 3.248 ( 8.465 8.465 13.008) 17.679 3.343 ( 0.600 0.600 7.281) 7.330 3.392 ( -2.413 -2.413 -6.078) 6.970 3.432 ( -1.620 -1.620 -3.042) 3.808 3.507 ( -0.667 -0.667 -1.653) 1.904 3.567 ( -1.710 -1.710 0.471) 2.464 3.628 ( -0.534 -0.534 2.630) 2.736 3.739 ( -1.935 -1.935 1.913) 3.339 3.773 ( 4.873 4.873 1.758) 7.113 3.792 ( 0.985 0.985 -0.944) 1.682 3.803 ( 0.234 0.234 0.992) 1.046 3.805 ( 1.128 1.128 0.992) 1.878 3.861 ( 2.214 2.214 -7.316) 7.957 3.987 ( -2.485 -2.485 -0.977) 3.648 3.994 ( -0.322 -0.322 -3.174) 3.207 4.058 ( -0.798 -0.798 -5.818) 5.926 4.086 ( 1.425 1.425 -8.222) 8.465 4.148 ( 0.839 0.839 0.789) 1.425 4.213 ( 2.803 2.803 -0.023) 3.964 4.338 ( 5.560 5.560 -0.671) 7.892 4.355 ( 1.976 1.976 -2.983) 4.088 4.438 ( 3.126 3.126 5.753) 7.256 4.514 ( -0.816 -0.816 5.037) 5.167 4.581 ( 4.789 4.789 5.457) 8.698 4.649 ( -2.126 -2.126 5.154) 5.967 4.724 ( 5.163 5.163 2.093) 7.596 4.787 ( 3.617 3.617 -2.476) 5.682 4.857 ( 1.262 1.262 1.102) 2.097 4.925 ( 7.838 7.838 -7.568) 13.421 4.959 ( 2.391 2.391 -3.208) 4.661 4.992 ( 2.849 2.849 -1.533) 4.311 5.123 ( 6.197 6.197 -5.737) 10.475 5.190 ( 2.131 2.131 -9.347) 9.820 5.569 ( 3.772 3.772 6.670) 8.541 5.887 ( -2.988 -2.988 -3.214) 5.310 6.014 ( -8.229 -8.229 10.755) 15.846 6.041 ( -6.639 -6.639 10.786) 14.300 6.538 ( -1.076 -1.076 0.618) 1.642 6.540 ( -5.866 -5.866 0.922) 8.347 6.591 ( -4.824 -4.824 -0.753) 6.863 6.610 ( -1.166 -1.166 0.420) 1.701 6.743 ( 0.951 0.951 3.267) 3.533 6.878 ( -2.455 -2.455 0.971) 3.605 6.911 ( -0.640 -0.640 -2.895) 3.033 6.935 ( -2.867 -2.867 -1.019) 4.181 7.302 ( -4.051 -4.051 2.663) 6.318 7.478 ( 0.036 0.036 0.599) 0.601 7.516 ( -0.168 -0.168 -0.759) 0.795 7.522 ( -6.527 -6.527 -5.217) 10.603 8.882 ( -2.652 -2.652 1.158) 3.926 8.987 ( -2.244 -2.244 -1.820) 3.659 9.106 ( -2.005 -2.005 0.919) 2.981 9.199 ( -2.665 -2.665 -0.812) 3.856 9.215 ( -5.306 -5.306 4.019) 8.513 9.263 ( 2.550 2.550 1.474) 3.896 9.311 ( -1.687 -1.687 1.893) 3.045 9.380 ( -1.465 -1.465 -2.073) 2.931 9.418 ( -0.031 -0.031 -1.944) 1.945 9.436 ( -3.670 -3.670 -2.591) 5.801 9.484 ( -3.701 -3.701 -0.565) 5.264 9.624 ( 0.999 0.999 -2.133) 2.559 12.274 ( 6.965 6.965 1.739) 10.003 12.384 ( 6.881 6.881 -2.194) 9.976 13.127 ( -4.609 -4.609 1.114) 6.612 13.229 ( -4.025 -4.025 -1.348) 5.849 13.422 ( 0.385 0.385 -0.188) 0.576 13.425 ( -0.586 -0.586 2.339) 2.482 13.596 ( -0.762 -0.762 0.736) 1.304 13.666 ( -1.856 -1.856 -4.054) 4.829 14.255 ( -1.775 -1.775 0.256) 2.524 14.262 ( 1.684 1.684 1.263) 2.696 14.273 ( -1.593 -1.593 -0.129) 2.257 14.346 ( 0.376 0.376 -1.510) 1.601 14.433 ( 0.783 0.783 1.718) 2.044 14.518 ( -3.256 -3.256 0.392) 4.622 14.521 ( -0.020 -0.020 -1.537) 1.538 14.546 ( -3.461 -3.461 -0.323) 4.905 14.743 ( 2.187 2.187 1.016) 3.256 14.792 ( 4.739 4.739 3.856) 7.732 14.795 ( 3.124 3.124 -0.855) 4.499 15.242 ( 6.242 6.242 -18.235) 20.259 15.569 ( 0.429 0.429 2.007) 2.097 15.576 ( 0.528 0.528 2.201) 2.324 15.686 ( -1.015 -1.015 -2.248) 2.667 15.713 ( 0.518 0.518 -2.323) 2.435 17.006 ( 0.831 0.831 -2.862) 3.094 17.032 ( 1.192 1.192 -2.350) 2.892 17.316 ( 0.036 0.036 2.673) 2.674 17.340 ( 0.322 0.322 2.119) 2.168 17.871 ( -1.193 -1.193 0.189) 1.698 17.926 ( -0.718 -0.718 -0.715) 1.242 18.128 ( -0.930 -0.930 5.052) 5.221 18.344 ( -0.011 -0.011 -1.100) 1.100 19.773 ( -0.749 -0.749 -0.047) 1.060 19.862 ( -0.520 -0.520 -3.439) 3.516 20.163 ( -0.147 -0.147 5.966) 5.970 20.319 ( -1.112 -1.112 -1.464) 2.149 25.920 ( 4.148 4.148 0.719) 5.909 26.000 ( 5.672 5.672 3.407) 8.715 26.150 ( 6.736 6.736 -0.849) 9.564 26.704 ( 7.659 7.659 -18.069) 21.067 28.836 ( -0.827 -0.827 -0.849) 1.446 28.916 ( 2.944 2.944 -0.940) 4.268 28.941 ( -1.373 -1.373 0.018) 1.942 28.997 ( 2.344 2.344 0.897) 3.434 29.151 ( -2.758 -2.758 1.892) 4.335 29.244 ( -1.777 -1.777 -1.586) 2.971 29.364 ( -1.569 -1.569 1.265) 2.554 29.491 ( 1.162 1.162 -4.332) 4.633 29.949 ( 1.771 1.771 2.702) 3.684 30.137 ( 2.495 2.495 -3.563) 5.015 30.236 ( 3.495 3.495 0.752) 4.999 30.426 ( 2.466 2.466 -0.503) 3.523 30.481 ( 11.827 11.827 2.801) 16.959 31.376 ( 20.545 20.545 -34.536) 45.132 32.033 ( -8.469 -8.469 6.203) 13.488 32.399 ( -5.422 -5.422 -6.327) 9.941 34.104 ( 1.089 1.089 3.175) 3.529 34.109 ( 1.290 1.290 3.683) 4.110 34.353 ( 0.532 0.532 -3.035) 3.127 34.378 ( 1.422 1.422 -3.195) 3.775 34.563 ( 0.710 0.710 4.314) 4.429 34.792 ( 1.893 1.893 -3.477) 4.388 35.303 ( -17.944 -17.944 28.537) 38.189 35.872 ( -12.258 -12.258 -4.102) 17.815 ======================= Grid point 58 (16/30) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 13.906 5.964 17.113) 22.842 1.561 ( 14.140 10.867 5.007) 18.523 1.784 ( -2.854 3.268 -3.794) 5.764 1.892 ( -5.271 -0.846 -4.424) 6.933 1.959 ( -2.123 1.056 1.702) 2.919 2.191 ( -1.021 0.609 -1.229) 1.710 2.225 ( -4.833 2.190 -2.358) 5.806 2.287 ( -4.211 8.397 -3.754) 10.116 2.480 ( -3.272 -3.001 0.540) 4.473 2.525 ( 1.824 7.258 0.372) 7.492 2.645 ( 5.656 5.135 3.390) 8.358 2.692 ( 3.069 -5.908 -0.362) 6.668 2.803 ( 9.455 -9.919 -5.536) 14.780 2.898 ( 1.289 3.933 0.422) 4.160 2.980 ( 2.271 -4.904 -2.377) 5.904 3.075 ( 11.567 0.096 -0.417) 11.575 3.098 ( 9.950 4.216 -0.420) 10.815 3.182 ( 2.109 2.190 -0.991) 3.198 3.226 ( 5.102 -1.389 0.273) 5.295 3.279 ( 2.562 5.532 4.611) 7.644 3.386 ( 2.139 0.299 2.963) 3.666 3.403 ( -2.295 7.927 1.620) 8.410 3.455 ( 0.350 -4.635 -1.159) 4.790 3.476 ( -2.385 -4.805 3.325) 6.311 3.486 ( 1.489 1.283 0.532) 2.037 3.642 ( -1.673 1.492 -2.490) 3.350 3.697 ( -0.638 1.685 1.144) 2.134 3.746 ( 2.052 -2.690 2.709) 4.334 3.779 ( -3.035 8.435 1.167) 9.040 3.838 ( 0.008 -3.531 -2.464) 4.306 3.878 ( 0.827 2.441 -3.662) 4.478 3.918 ( 4.528 -4.097 -1.790) 6.364 3.982 ( -1.774 1.814 -4.818) 5.445 4.016 ( 2.446 2.686 -7.299) 8.153 4.061 ( -1.557 0.781 -1.441) 2.260 4.132 ( 3.646 0.277 1.046) 3.803 4.209 ( 6.370 5.296 -3.591) 9.029 4.318 ( 5.868 7.426 3.335) 10.035 4.378 ( 0.865 3.663 -1.667) 4.116 4.430 ( 3.134 4.481 0.611) 5.502 4.514 ( 5.042 0.316 6.458) 8.199 4.530 ( -1.697 -5.270 2.832) 6.219 4.613 ( 1.677 2.141 7.774) 8.236 4.707 ( -1.496 5.668 4.048) 7.124 4.747 ( 0.645 6.630 3.695) 7.618 4.837 ( 3.885 4.216 0.573) 5.762 4.887 ( 3.392 2.495 0.145) 4.213 4.928 ( -2.517 6.705 0.596) 7.186 5.090 ( 5.952 -1.605 -2.590) 6.687 5.188 ( 11.548 -1.769 -7.889) 14.097 5.216 ( 0.880 0.794 -5.193) 5.326 5.347 ( 8.857 0.186 -6.434) 10.949 5.631 ( 2.397 0.406 5.643) 6.145 5.805 ( -1.083 0.491 3.852) 4.032 5.921 ( -0.243 -0.650 -0.070) 0.698 5.996 ( -0.004 1.225 1.273) 1.767 6.465 ( 1.181 -8.219 1.299) 8.405 6.517 ( 0.080 -1.560 -0.433) 1.621 6.565 ( 3.977 -5.992 -0.332) 7.199 6.583 ( -1.205 0.488 0.063) 1.302 6.777 ( 2.354 2.721 1.572) 3.926 6.864 ( 1.573 5.319 0.902) 5.619 6.884 ( -1.331 1.590 -1.681) 2.670 6.929 ( 3.053 2.640 -1.181) 4.205 7.103 ( -14.595 -3.775 1.885) 15.192 7.219 ( -17.472 -0.265 -2.346) 17.631 7.357 ( -12.062 0.465 0.913) 12.105 7.432 ( -12.149 -3.877 -2.064) 12.918 8.878 ( 2.756 -2.305 0.244) 3.601 8.964 ( -0.132 -3.082 -1.322) 3.356 9.040 ( -2.854 -1.750 1.398) 3.628 9.088 ( -1.964 -4.530 0.776) 4.998 9.156 ( -2.972 -4.050 0.998) 5.122 9.248 ( -4.401 -1.042 -0.055) 4.523 9.278 ( -7.266 -3.927 -1.187) 8.344 9.308 ( -3.154 -2.598 0.683) 4.143 9.332 ( -0.086 -0.175 1.651) 1.663 9.378 ( -4.800 -4.335 -0.176) 6.470 9.474 ( 2.998 -1.982 -1.488) 3.890 9.602 ( -1.851 3.508 -0.527) 4.001 12.476 ( 11.561 5.334 1.706) 12.846 12.590 ( 11.812 4.740 -2.304) 12.934 12.974 ( -9.611 0.130 1.412) 9.715 13.087 ( -9.265 0.107 -1.633) 9.409 13.403 ( 0.038 -2.145 1.947) 2.897 13.444 ( 0.277 -3.385 0.698) 3.467 13.557 ( -1.247 -1.070 0.175) 1.652 13.632 ( -2.498 -4.391 -2.264) 5.536 14.247 ( 1.640 -1.563 0.489) 2.318 14.273 ( 1.976 -2.502 -0.347) 3.207 14.308 ( 2.221 1.549 0.647) 2.784 14.352 ( 0.099 1.167 -0.161) 1.182 14.430 ( -4.895 -2.757 0.368) 5.631 14.449 ( -3.031 -1.553 0.306) 3.419 14.469 ( -0.240 -0.245 -0.024) 0.343 14.517 ( -0.548 0.475 -1.047) 1.274 14.807 ( 3.525 -2.188 1.959) 4.588 14.871 ( 2.147 -0.600 4.474) 4.998 14.930 ( 8.835 -4.663 -1.727) 10.138 15.280 ( -3.425 -6.048 -10.998) 13.010 15.562 ( -0.443 1.006 1.502) 1.861 15.582 ( -0.578 0.471 1.591) 1.757 15.686 ( 2.530 1.305 -1.598) 3.265 15.745 ( 1.163 -1.351 -2.262) 2.880 17.027 ( 0.959 1.059 -2.680) 3.037 17.049 ( 0.322 1.155 -2.516) 2.787 17.319 ( 0.199 0.154 2.717) 2.729 17.337 ( -0.514 0.385 2.542) 2.622 17.851 ( -0.441 -1.491 0.080) 1.557 17.895 ( -1.854 -1.725 -0.477) 2.577 18.160 ( 3.245 3.431 1.757) 5.038 18.311 ( -2.803 3.318 -0.781) 4.413 19.776 ( 1.124 0.885 -0.685) 1.586 19.848 ( -1.089 1.327 -2.801) 3.285 20.173 ( 1.242 1.848 3.753) 4.364 20.275 ( -2.762 1.428 -0.782) 3.206 26.026 ( 5.143 3.610 1.398) 6.437 26.099 ( 3.123 4.044 2.684) 5.771 26.347 ( 10.425 4.846 -0.737) 11.520 26.727 ( -4.618 4.158 -8.679) 10.674 28.838 ( 1.369 -1.418 -0.473) 2.027 28.919 ( 0.022 -0.432 -1.080) 1.163 28.979 ( 1.062 2.405 -0.781) 2.743 29.036 ( -0.229 2.596 0.643) 2.684 29.102 ( 0.137 -1.866 3.570) 4.031 29.211 ( -1.409 -0.502 0.033) 1.496 29.351 ( 1.076 -1.876 -0.140) 2.167 29.490 ( -1.761 -0.595 -4.588) 4.951 30.018 ( 4.381 3.888 2.678) 6.441 30.196 ( 0.249 6.872 -1.204) 6.981 30.248 ( 1.125 5.826 0.026) 5.934 30.393 ( -2.209 7.212 -3.543) 8.333 30.911 ( 22.969 -3.530 6.413) 24.107 31.749 ( 5.115 -0.905 -14.332) 15.244 31.787 ( -5.824 -6.025 -1.849) 8.581 32.243 ( -9.048 -5.360 -7.995) 13.211 34.132 ( 1.279 0.972 3.749) 4.079 34.138 ( 1.162 1.216 4.244) 4.565 34.370 ( 1.037 1.117 -3.078) 3.434 34.400 ( 0.409 2.118 -3.344) 3.980 34.594 ( 2.523 -0.329 5.878) 6.405 34.809 ( -3.565 -3.722 6.211) 8.071 35.054 ( -0.932 -3.295 8.867) 9.506 35.551 ( -16.618 -8.241 -5.829) 19.444 ======================= Grid point 59 (17/30) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( -13.720 3.707 3.065) 14.538 1.548 ( 13.720 3.707 3.065) 14.538 1.784 ( -4.588 -0.808 0.834) 4.733 1.784 ( 4.588 -0.808 0.834) 4.733 2.053 ( -9.708 10.659 2.082) 14.567 2.053 ( 9.708 10.659 2.082) 14.567 2.256 ( -3.553 -0.936 -2.751) 4.590 2.256 ( 3.553 -0.936 -2.751) 4.590 2.385 ( -2.858 3.880 -1.527) 5.056 2.385 ( 2.858 3.880 -1.527) 5.056 2.781 ( -2.341 -5.907 -1.501) 6.529 2.781 ( 2.341 -5.907 -1.501) 6.529 2.876 ( -2.075 -2.119 -1.916) 3.531 2.876 ( 2.075 -2.119 -1.916) 3.531 3.072 ( -6.697 -6.313 1.767) 9.372 3.072 ( 6.697 -6.313 1.767) 9.372 3.275 ( -5.489 0.237 -0.449) 5.512 3.275 ( 5.489 0.237 -0.449) 5.512 3.302 ( -2.440 4.104 -0.177) 4.778 3.302 ( 2.440 4.104 -0.177) 4.778 3.360 ( -3.110 -3.898 0.435) 5.005 3.360 ( 3.110 -3.898 0.435) 5.005 3.475 ( -2.889 0.494 0.758) 3.027 3.475 ( 2.889 0.494 0.758) 3.027 3.574 ( -6.514 5.045 3.039) 8.782 3.574 ( 6.514 5.045 3.039) 8.782 3.701 ( -4.138 2.104 -3.739) 5.961 3.701 ( 4.138 2.104 -3.739) 5.961 3.801 ( -1.966 -1.566 1.355) 2.856 3.801 ( 1.966 -1.566 1.355) 2.856 3.952 ( -2.683 4.942 -3.012) 6.379 3.952 ( 2.683 4.942 -3.012) 6.379 4.002 ( -4.966 2.039 -5.556) 7.726 4.002 ( 4.966 2.039 -5.556) 7.726 4.088 ( -5.405 -0.260 2.956) 6.166 4.088 ( 5.405 -0.260 2.956) 6.166 4.340 ( -3.169 5.556 -1.203) 6.509 4.340 ( 3.169 5.556 -1.203) 6.509 4.451 ( -2.481 2.141 0.612) 3.334 4.451 ( 2.481 2.141 0.612) 3.334 4.539 ( -5.896 3.594 2.978) 7.519 4.539 ( 5.896 3.594 2.978) 7.519 4.630 ( -2.316 0.918 5.457) 5.998 4.630 ( 2.316 0.918 5.457) 5.998 4.845 ( -4.749 5.827 6.176) 9.728 4.845 ( 4.749 5.827 6.176) 9.728 4.908 ( -1.726 2.716 0.662) 3.285 4.908 ( 1.726 2.716 0.662) 3.285 5.191 ( -3.248 -1.752 -3.144) 4.848 5.191 ( 3.248 -1.752 -3.144) 4.848 5.371 ( -5.165 -3.963 -8.218) 10.484 5.371 ( 5.165 -3.963 -8.218) 10.484 5.756 ( -6.552 3.937 5.251) 9.274 5.756 ( 6.552 3.937 5.251) 9.274 5.964 ( -3.378 1.600 -2.151) 4.313 5.964 ( 3.378 1.600 -2.151) 4.313 6.535 ( -0.991 0.216 -0.297) 1.057 6.535 ( 0.991 0.216 -0.297) 1.057 6.691 ( -15.982 -2.955 1.467) 16.319 6.691 ( 15.982 -2.955 1.467) 16.319 6.812 ( -16.047 -4.132 -1.754) 16.663 6.812 ( 16.047 -4.132 -1.754) 16.663 6.848 ( -3.468 1.170 0.211) 3.666 6.848 ( 3.468 1.170 0.211) 3.666 7.052 ( -12.800 3.288 0.713) 13.234 7.052 ( 12.800 3.288 0.713) 13.234 7.115 ( -13.655 3.112 -1.345) 14.070 7.115 ( 13.655 3.112 -1.345) 14.070 8.937 ( -1.378 -4.470 0.327) 4.689 8.937 ( 1.378 -4.470 0.327) 4.689 9.104 ( -5.827 -4.352 0.103) 7.274 9.104 ( 5.827 -4.352 0.103) 7.274 9.116 ( -2.737 -1.506 -0.361) 3.145 9.116 ( 2.737 -1.506 -0.361) 3.145 9.197 ( -3.044 -4.018 -1.034) 5.146 9.197 ( 3.044 -4.018 -1.034) 5.146 9.338 ( -0.218 -1.695 3.113) 3.551 9.338 ( 0.218 -1.695 3.113) 3.551 9.549 ( -3.341 0.951 -1.329) 3.719 9.549 ( 3.341 0.951 -1.329) 3.719 12.732 ( -11.533 3.113 1.328) 12.019 12.732 ( 11.533 3.113 1.328) 12.019 12.857 ( -11.518 3.002 -1.787) 12.036 12.857 ( 11.518 3.002 -1.787) 12.036 13.426 ( -1.654 -3.694 1.682) 4.383 13.426 ( 1.654 -3.694 1.682) 4.383 13.571 ( -2.465 -2.817 -1.251) 3.946 13.571 ( 2.465 -2.817 -1.251) 3.946 14.320 ( -4.413 -1.945 0.579) 4.858 14.320 ( 4.413 -1.945 0.579) 4.858 14.343 ( -1.734 -0.177 0.072) 1.744 14.343 ( 1.734 -0.177 0.072) 1.744 14.351 ( -3.290 -1.515 -0.033) 3.623 14.351 ( 3.290 -1.515 -0.033) 3.623 14.496 ( -1.331 1.160 -0.348) 1.799 14.496 ( 1.331 1.160 -0.348) 1.799 14.871 ( -1.983 -3.785 3.561) 5.563 14.871 ( 1.983 -3.785 3.561) 5.563 15.131 ( -9.314 -7.952 -4.692) 13.115 15.131 ( 9.314 -7.952 -4.692) 13.115 15.567 ( -0.731 1.269 1.015) 1.781 15.567 ( 0.731 1.269 1.015) 1.781 15.741 ( -1.705 -0.612 -2.084) 2.761 15.741 ( 1.705 -0.612 -2.084) 2.761 17.044 ( -0.649 1.201 -2.688) 3.015 17.044 ( 0.649 1.201 -2.688) 3.015 17.325 ( -0.447 0.418 2.656) 2.725 17.325 ( 0.447 0.418 2.656) 2.725 17.860 ( -1.242 -1.726 -0.046) 2.127 17.860 ( 1.242 -1.726 -0.046) 2.127 18.239 ( -3.808 4.463 -0.032) 5.866 18.239 ( 3.808 4.463 -0.032) 5.866 19.813 ( -2.010 1.752 -1.439) 3.029 19.813 ( 2.010 1.752 -1.439) 3.029 20.215 ( -2.616 2.464 1.038) 3.740 20.215 ( 2.616 2.464 1.038) 3.740 26.110 ( -2.154 3.119 2.161) 4.363 26.110 ( 2.154 3.119 2.161) 4.363 26.564 ( -9.700 4.481 -3.431) 11.222 26.564 ( 9.700 4.481 -3.431) 11.222 28.892 ( -3.116 -1.789 -0.824) 3.687 28.892 ( 3.116 -1.789 -0.824) 3.687 28.994 ( -2.217 2.852 0.218) 3.619 28.994 ( 2.217 2.852 0.218) 3.619 29.161 ( -3.431 0.034 2.622) 4.318 29.161 ( 3.431 0.034 2.622) 4.318 29.419 ( -4.374 -2.085 -3.186) 5.799 29.419 ( 4.374 -2.085 -3.186) 5.799 30.121 ( -4.983 7.159 2.531) 9.082 30.121 ( 4.983 7.159 2.531) 9.082 30.327 ( -4.034 5.430 -3.557) 7.643 30.327 ( 4.034 5.430 -3.557) 7.643 31.383 ( -20.943 -6.784 7.254) 23.179 31.383 ( 20.943 -6.784 7.254) 23.179 32.029 ( -11.059 -4.332 -12.801) 17.462 32.029 ( 11.059 -4.332 -12.801) 17.462 34.149 ( -0.205 1.073 4.310) 4.446 34.149 ( 0.205 1.073 4.310) 4.446 34.393 ( -0.928 1.924 -3.179) 3.830 34.393 ( 0.928 1.924 -3.179) 3.830 34.680 ( -5.725 -2.258 9.450) 11.277 34.680 ( 5.725 -2.258 9.450) 11.277 35.223 ( -13.371 -4.158 -4.672) 14.762 35.223 ( 13.371 -4.158 -4.672) 14.762 ======================= Grid point 65 (18/30) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 12.270 12.270 6.842) 18.652 1.644 ( -1.022 -1.022 -0.831) 1.667 1.821 ( -2.830 -2.830 -1.068) 4.142 1.944 ( 5.279 5.279 -1.451) 7.605 2.058 ( 6.959 6.959 4.240) 10.716 2.175 ( -0.272 -0.272 2.150) 2.184 2.257 ( 0.096 0.096 -1.380) 1.387 2.335 ( -4.253 -4.253 3.081) 6.758 2.373 ( -2.000 -2.000 -7.968) 8.455 2.541 ( -4.879 -4.879 0.499) 6.919 2.588 ( -5.461 -5.461 -1.235) 7.822 2.626 ( -3.418 -3.418 -5.364) 7.221 2.804 ( 1.987 1.987 2.672) 3.877 2.900 ( 2.911 2.911 -4.509) 6.105 2.943 ( -2.478 -2.478 6.607) 7.479 3.063 ( 0.790 0.790 -2.605) 2.834 3.183 ( -0.767 -0.767 -2.200) 2.453 3.205 ( 0.034 0.034 -1.400) 1.401 3.246 ( -5.764 -5.764 -7.642) 11.174 3.326 ( 6.742 6.742 1.902) 9.722 3.372 ( -1.599 -1.599 -0.614) 2.344 3.410 ( 1.554 1.554 5.350) 5.783 3.466 ( 5.459 5.459 7.044) 10.450 3.525 ( 3.877 3.877 1.256) 5.624 3.554 ( -1.557 -1.557 2.233) 3.136 3.687 ( -1.490 -1.490 -0.884) 2.286 3.696 ( -1.106 -1.106 0.455) 1.629 3.739 ( -1.659 -1.659 -0.899) 2.512 3.757 ( 5.571 5.571 -4.158) 8.909 3.879 ( 4.833 4.833 0.613) 6.862 3.937 ( -0.599 -0.599 -3.017) 3.134 3.999 ( 2.755 2.755 -0.857) 3.989 4.002 ( 9.329 9.329 -3.292) 13.598 4.061 ( 0.770 0.770 0.994) 1.474 4.080 ( 3.197 3.197 -3.809) 5.911 4.295 ( 8.677 8.677 -0.234) 12.273 4.308 ( 3.925 3.925 -4.384) 7.073 4.429 ( 1.194 1.194 3.218) 3.635 4.430 ( -1.491 -1.491 1.623) 2.661 4.495 ( 0.396 0.396 4.383) 4.419 4.498 ( 7.913 7.913 3.343) 11.679 4.563 ( 4.162 4.162 6.123) 8.493 4.703 ( 4.776 4.776 2.805) 7.313 4.786 ( -0.354 -0.354 1.499) 1.581 4.868 ( 2.934 2.934 5.899) 7.212 4.910 ( 2.474 2.474 0.793) 3.587 4.923 ( 1.903 1.903 0.276) 2.706 5.065 ( -0.720 -0.720 -1.364) 1.703 5.077 ( 2.635 2.635 -3.004) 4.787 5.112 ( 2.483 2.483 -2.146) 4.115 5.205 ( -1.827 -1.827 -0.856) 2.723 5.374 ( -2.472 -2.472 -7.117) 7.929 5.701 ( 9.075 9.075 4.371) 13.558 5.908 ( 8.112 8.112 -1.849) 11.620 5.963 ( 4.515 4.515 0.016) 6.386 6.079 ( 5.404 5.404 -2.164) 7.944 6.346 ( -0.991 -0.991 1.922) 2.379 6.446 ( 0.103 0.103 -1.672) 1.679 6.548 ( 0.877 0.877 1.149) 1.690 6.588 ( -0.057 -0.057 0.332) 0.341 6.841 ( 2.746 2.746 0.824) 3.970 6.896 ( -1.565 -1.565 -1.087) 2.466 6.944 ( 3.537 3.537 0.492) 5.026 6.954 ( -10.721 -10.721 1.639) 15.250 6.978 ( 3.153 3.153 -0.591) 4.497 7.080 ( -12.277 -12.277 -2.777) 17.583 7.288 ( -7.659 -7.659 0.513) 10.843 7.324 ( -7.719 -7.719 -0.618) 10.933 8.858 ( -0.221 -0.221 0.391) 0.500 8.880 ( -2.585 -2.585 -0.492) 3.688 8.918 ( -5.914 -5.914 1.002) 8.423 8.996 ( -5.725 -5.725 -0.963) 8.154 9.078 ( -4.094 -4.094 0.146) 5.792 9.120 ( -7.671 -7.671 -0.879) 10.883 9.158 ( -3.215 -3.215 2.511) 5.193 9.306 ( -2.706 -2.706 -2.273) 4.451 9.311 ( 1.191 1.191 2.588) 3.088 9.353 ( 0.061 0.061 2.469) 2.470 9.477 ( 2.111 2.111 -2.388) 3.824 9.619 ( -1.762 -1.762 -1.508) 2.913 12.630 ( 8.700 8.700 1.339) 12.377 12.736 ( 8.476 8.476 -1.994) 12.152 12.947 ( -3.193 -3.193 0.867) 4.598 13.058 ( -3.424 -3.424 -0.660) 4.888 13.345 ( -2.430 -2.430 2.129) 4.043 13.379 ( -2.413 -2.413 1.124) 3.592 13.531 ( -2.039 -2.039 -0.885) 3.016 13.539 ( -2.984 -2.984 -2.176) 4.748 14.229 ( 0.494 0.494 0.153) 0.716 14.239 ( 0.074 0.074 -0.265) 0.285 14.348 ( 1.949 1.949 0.506) 2.802 14.359 ( -3.697 -3.697 0.311) 5.238 14.371 ( -4.222 -4.222 -0.108) 5.972 14.378 ( 0.814 0.814 0.739) 1.368 14.502 ( 1.844 1.844 -0.494) 2.654 14.527 ( 0.389 0.389 -0.868) 1.028 14.772 ( -0.776 -0.776 1.520) 1.875 14.833 ( -2.601 -2.601 3.771) 5.268 14.870 ( 0.175 0.175 -1.205) 1.230 15.116 ( -8.798 -8.798 -5.990) 13.810 15.579 ( 0.818 0.818 0.770) 1.390 15.595 ( 0.415 0.415 0.668) 0.889 15.723 ( 1.886 1.886 -0.814) 2.788 15.744 ( 0.863 0.863 -0.840) 1.482 17.053 ( 1.199 1.199 -2.796) 3.270 17.069 ( 0.603 0.603 -2.547) 2.686 17.326 ( 0.379 0.379 2.727) 2.779 17.339 ( -0.148 -0.148 2.611) 2.620 17.825 ( -0.693 -0.693 -0.282) 1.020 17.855 ( -1.751 -1.751 -0.801) 2.603 18.248 ( 4.197 4.197 0.686) 5.974 18.349 ( 0.128 0.128 -0.319) 0.367 19.810 ( 2.062 2.062 -0.769) 3.015 19.867 ( 0.172 0.172 -1.865) 1.881 20.221 ( 2.490 2.490 2.221) 4.163 20.291 ( -0.118 -0.118 -0.688) 0.708 26.115 ( 4.190 4.190 1.256) 6.057 26.172 ( 2.225 2.225 2.582) 4.070 26.492 ( 7.930 7.930 -1.519) 11.317 26.752 ( -2.176 -2.176 -4.656) 5.581 28.828 ( 0.748 0.748 0.093) 1.061 28.904 ( -0.848 -0.848 -1.996) 2.329 29.054 ( -0.055 -0.055 3.967) 3.968 29.061 ( 3.266 3.266 -0.637) 4.663 29.107 ( 2.355 2.355 0.677) 3.399 29.186 ( -1.298 -1.298 -1.040) 2.109 29.312 ( -1.137 -1.137 0.827) 1.808 29.448 ( -3.606 -3.606 -3.632) 6.261 30.145 ( 7.641 7.641 2.628) 11.121 30.324 ( 5.559 5.559 -3.210) 8.491 30.376 ( 3.225 3.225 0.062) 4.562 30.527 ( 1.936 1.936 -0.342) 2.759 30.909 ( 7.278 7.278 3.575) 10.896 31.534 ( -14.245 -14.245 5.752) 20.951 31.808 ( 3.674 3.674 -13.476) 14.443 32.093 ( -8.184 -8.184 -7.007) 13.530 34.158 ( 1.291 1.291 4.351) 4.718 34.166 ( 1.143 1.143 4.930) 5.188 34.405 ( 1.986 1.986 -3.414) 4.421 34.444 ( 1.449 1.449 -3.826) 4.340 34.594 ( 0.518 0.518 5.721) 5.768 34.709 ( -4.937 -4.937 8.398) 10.921 35.023 ( 1.282 1.282 0.113) 1.817 35.335 ( -11.153 -11.153 -5.908) 16.842 ======================= Grid point 66 (19/30) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( -2.478 0.467 -3.509) 4.321 1.616 ( 2.478 0.467 -3.509) 4.321 1.874 ( -8.617 11.147 4.552) 14.806 1.874 ( 8.617 11.147 4.552) 14.806 2.143 ( -1.499 -4.973 0.654) 5.235 2.143 ( 1.499 -4.973 0.654) 5.235 2.297 ( -4.420 5.751 -1.796) 7.473 2.297 ( 4.421 5.751 -1.796) 7.473 2.413 ( -6.973 0.111 2.079) 7.277 2.413 ( 6.973 0.111 2.079) 7.277 2.540 ( -2.947 -11.669 -2.611) 12.315 2.540 ( 2.947 -11.669 -2.611) 12.315 2.866 ( -4.010 -5.655 5.727) 8.992 2.866 ( 4.010 -5.655 5.727) 8.992 2.998 ( -5.244 2.873 -6.528) 8.852 2.998 ( 5.244 2.873 -6.528) 8.852 3.190 ( -1.224 -5.587 -7.151) 9.157 3.190 ( 1.224 -5.587 -7.151) 9.157 3.284 ( -6.398 -1.063 1.330) 6.621 3.284 ( 6.398 -1.063 1.330) 6.621 3.396 ( -2.922 -0.829 0.975) 3.190 3.396 ( 2.922 -0.829 0.975) 3.190 3.501 ( -0.416 2.301 6.146) 6.576 3.501 ( 0.416 2.301 6.146) 6.576 3.636 ( -3.992 1.509 0.078) 4.269 3.636 ( 3.992 1.509 0.078) 4.269 3.698 ( -3.035 -2.851 -1.077) 4.301 3.698 ( 3.035 -2.851 -1.077) 4.301 3.871 ( -3.682 2.802 -4.928) 6.760 3.871 ( 3.682 2.802 -4.928) 6.760 4.025 ( -3.025 7.128 0.663) 7.772 4.025 ( 3.025 7.128 0.663) 7.772 4.080 ( -4.900 4.805 -2.322) 7.245 4.080 ( 4.900 4.805 -2.322) 7.245 4.231 ( -7.909 10.056 0.652) 12.810 4.231 ( 7.909 10.056 0.652) 12.810 4.413 ( -0.352 -0.143 2.124) 2.158 4.413 ( 0.352 -0.143 2.124) 2.158 4.477 ( -2.891 2.626 2.549) 4.663 4.477 ( 2.891 2.626 2.549) 4.663 4.648 ( -4.552 4.058 2.048) 6.433 4.648 ( 4.552 4.058 2.048) 6.433 4.717 ( -2.081 6.797 3.529) 7.936 4.717 ( 2.081 6.797 3.529) 7.936 4.915 ( -1.657 1.458 4.825) 5.306 4.915 ( 1.657 1.458 4.825) 5.306 4.981 ( -3.818 2.078 -0.564) 4.384 4.981 ( 3.818 2.078 -0.564) 4.384 5.151 ( -2.225 -1.047 -2.001) 3.170 5.151 ( 2.225 -1.047 -2.001) 3.170 5.257 ( -6.972 -6.303 -4.429) 10.390 5.257 ( 6.972 -6.303 -4.429) 10.390 5.931 ( -8.969 12.681 1.984) 15.658 5.931 ( 8.969 12.681 1.984) 15.658 6.073 ( -6.008 9.347 -3.489) 11.647 6.073 ( 6.008 9.347 -3.489) 11.647 6.517 ( -7.193 -3.103 0.580) 7.855 6.517 ( 7.193 -3.103 0.580) 7.855 6.600 ( -8.251 -4.996 -0.107) 9.646 6.600 ( 8.251 -4.996 -0.107) 9.646 6.705 ( -12.046 -5.091 1.036) 13.118 6.705 ( 12.046 -5.091 1.036) 13.118 6.907 ( -2.410 2.573 -1.304) 3.759 6.907 ( 2.410 2.573 -1.304) 3.759 7.073 ( -6.936 -1.830 -0.124) 7.174 7.073 ( 6.936 -1.830 -0.124) 7.174 7.126 ( -6.922 -1.827 -0.068) 7.160 7.126 ( 6.922 -1.827 -0.068) 7.160 8.831 ( -1.215 -5.414 0.876) 5.617 8.831 ( 1.215 -5.414 0.876) 5.617 8.947 ( -2.004 -7.677 -1.023) 8.000 8.947 ( 2.004 -7.677 -1.023) 8.000 8.980 ( -2.650 -7.179 0.334) 7.659 8.980 ( 2.650 -7.179 0.334) 7.659 9.209 ( -5.082 3.058 -0.477) 5.950 9.209 ( 5.082 3.058 -0.477) 5.950 9.340 ( -1.114 0.617 2.594) 2.889 9.340 ( 1.114 0.617 2.594) 2.889 9.551 ( -4.082 -0.999 -2.019) 4.662 9.551 ( 4.082 -0.999 -2.019) 4.662 12.811 ( -7.153 3.795 0.455) 8.110 12.811 ( 7.153 3.795 0.455) 8.110 12.935 ( -7.337 3.814 -0.682) 8.297 12.935 ( 7.337 3.814 -0.682) 8.297 13.336 ( -1.367 -4.159 1.682) 4.689 13.336 ( 1.367 -4.159 1.682) 4.689 13.505 ( -0.598 -2.902 -1.600) 3.367 13.505 ( 0.598 -2.902 -1.600) 3.367 14.263 ( -0.711 -2.476 -0.576) 2.640 14.263 ( 0.711 -2.476 -0.576) 2.640 14.299 ( -0.699 -1.655 0.614) 1.899 14.299 ( 0.699 -1.655 0.614) 1.899 14.379 ( -0.751 1.510 0.722) 1.835 14.379 ( 0.751 1.510 0.722) 1.835 14.527 ( -0.513 1.545 -0.766) 1.799 14.527 ( 0.513 1.545 -0.766) 1.799 14.782 ( -1.725 -3.866 2.320) 4.827 14.782 ( 1.725 -3.866 2.320) 4.827 14.946 ( -6.505 -7.791 -2.564) 10.469 14.946 ( 6.505 -7.791 -2.564) 10.469 15.594 ( -0.464 1.091 0.240) 1.210 15.594 ( 0.464 1.091 0.240) 1.210 15.752 ( -0.525 1.142 -0.437) 1.331 15.752 ( 0.525 1.142 -0.437) 1.331 17.071 ( -0.397 1.080 -2.716) 2.949 17.071 ( 0.397 1.080 -2.716) 2.949 17.333 ( -0.325 0.283 2.678) 2.713 17.333 ( 0.325 0.283 2.678) 2.713 17.827 ( -0.840 -1.198 -0.567) 1.569 17.827 ( 0.840 -1.198 -0.567) 1.569 18.321 ( -2.542 2.839 0.115) 3.813 18.321 ( 2.542 2.839 0.115) 3.813 19.851 ( -1.559 1.528 -1.037) 2.417 19.851 ( 1.559 1.528 -1.037) 2.417 20.269 ( -1.830 2.178 0.442) 2.879 20.269 ( 1.830 2.178 0.442) 2.879 26.180 ( -1.532 2.885 1.732) 3.697 26.180 ( 1.532 2.885 1.732) 3.697 26.651 ( -6.701 3.083 -2.343) 7.740 26.651 ( 6.701 3.083 -2.343) 7.740 28.867 ( -2.422 -0.619 -0.284) 2.516 28.867 ( 2.422 -0.619 -0.284) 2.516 29.074 ( -2.230 4.536 0.379) 5.068 29.074 ( 2.230 4.536 0.379) 5.068 29.157 ( -2.785 -0.345 1.109) 3.017 29.157 ( 2.785 -0.345 1.109) 3.017 29.351 ( -4.638 -4.184 -1.858) 6.517 29.351 ( 4.638 -4.184 -1.858) 6.517 30.307 ( -6.432 8.937 1.978) 11.187 30.307 ( 6.432 8.937 1.978) 11.187 30.468 ( -5.158 7.121 -2.728) 9.206 30.468 ( 5.158 7.121 -2.728) 9.206 31.198 ( -16.649 -9.660 4.717) 19.818 31.198 ( 16.649 -9.660 4.717) 19.818 31.924 ( -7.187 -4.718 -8.184) 11.870 31.924 ( 7.187 -4.718 -8.184) 11.870 34.176 ( -0.260 1.263 5.022) 5.185 34.176 ( 0.260 1.263 5.022) 5.185 34.444 ( -1.371 2.579 -3.747) 4.751 34.444 ( 1.371 2.579 -3.747) 4.751 34.626 ( -2.710 -2.450 6.765) 7.689 34.626 ( 2.710 -2.450 6.765) 7.689 35.123 ( -8.014 -4.483 -4.293) 10.137 35.123 ( 8.014 -4.483 -4.293) 10.137 ======================= Grid point 76 (20/30) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( 0.000 0.000 -3.069) 3.069 1.610 ( 0.000 0.000 -3.069) 3.069 2.062 ( 0.000 0.000 -0.143) 0.143 2.062 ( 0.000 0.000 -0.143) 0.143 2.142 ( 0.000 0.000 -0.673) 0.673 2.142 ( 0.000 0.000 -0.673) 0.673 2.239 ( -0.000 -0.000 3.990) 3.990 2.239 ( 0.000 0.000 3.990) 3.990 2.330 ( 0.000 0.000 -2.165) 2.165 2.330 ( 0.000 0.000 -2.165) 2.165 2.508 ( 0.000 0.000 2.256) 2.256 2.508 ( 0.000 0.000 2.256) 2.256 2.781 ( 0.000 0.000 5.291) 5.291 2.781 ( 0.000 0.000 5.291) 5.291 3.057 ( 0.000 0.000 -9.759) 9.759 3.057 ( 0.000 0.000 -9.759) 9.759 3.123 ( -0.000 -0.000 -6.947) 6.947 3.123 ( 0.000 0.000 -6.947) 6.947 3.293 ( 0.000 0.000 5.431) 5.431 3.293 ( 0.000 0.000 5.431) 5.431 3.340 ( -0.000 -0.000 0.036) 0.036 3.340 ( 0.000 0.000 0.036) 0.036 3.508 ( 0.000 0.000 6.437) 6.437 3.508 ( 0.000 0.000 6.437) 6.437 3.640 ( 0.000 0.000 -3.307) 3.307 3.640 ( 0.000 0.000 -3.307) 3.307 3.697 ( 0.000 0.000 -1.221) 1.221 3.697 ( 0.000 0.000 -1.221) 1.221 3.876 ( 0.000 0.000 -4.480) 4.480 3.876 ( 0.000 0.000 -4.480) 4.480 4.091 ( 0.000 0.000 1.115) 1.115 4.091 ( 0.000 0.000 1.115) 1.115 4.177 ( 0.000 0.000 -1.353) 1.353 4.177 ( 0.000 0.000 -1.353) 1.353 4.376 ( 0.000 0.000 -0.001) 0.001 4.376 ( 0.000 0.000 -0.001) 0.001 4.411 ( 0.000 0.000 3.405) 3.405 4.411 ( 0.000 0.000 3.405) 3.405 4.512 ( 0.000 0.000 2.515) 2.515 4.512 ( 0.000 0.000 2.515) 2.515 4.674 ( 0.000 0.000 3.084) 3.084 4.674 ( 0.000 0.000 3.084) 3.084 4.826 ( 0.000 0.000 0.175) 0.175 4.826 ( 0.000 0.000 0.175) 0.175 4.911 ( -0.000 -0.000 5.587) 5.587 4.911 ( 0.000 0.000 5.587) 5.587 5.000 ( 0.000 0.000 0.385) 0.385 5.000 ( 0.000 0.000 0.385) 0.385 5.139 ( -0.000 -0.000 -1.975) 1.975 5.139 ( 0.000 0.000 -1.975) 1.975 5.176 ( 0.000 0.000 -3.353) 3.353 5.176 ( 0.000 0.000 -3.353) 3.353 6.163 ( 0.000 0.000 -2.799) 2.799 6.163 ( 0.000 0.000 -2.799) 2.799 6.269 ( -0.000 -0.000 -0.992) 0.992 6.269 ( 0.000 0.000 -0.992) 0.992 6.387 ( 0.000 0.000 2.549) 2.549 6.387 ( 0.000 0.000 2.549) 2.549 6.524 ( 0.000 0.000 -2.356) 2.356 6.524 ( 0.000 0.000 -2.356) 2.356 6.630 ( 0.000 0.000 2.622) 2.622 6.630 ( 0.000 0.000 2.622) 2.622 6.934 ( 0.000 0.000 -1.375) 1.375 6.934 ( 0.000 0.000 -1.375) 1.375 7.030 ( 0.000 0.000 -0.856) 0.856 7.030 ( 0.000 0.000 -0.856) 0.856 7.092 ( 0.000 0.000 0.821) 0.821 7.092 ( 0.000 0.000 0.821) 0.821 8.759 ( 0.000 0.000 1.208) 1.208 8.759 ( 0.000 0.000 1.208) 1.208 8.845 ( 0.000 0.000 -1.199) 1.199 8.845 ( 0.000 0.000 -1.199) 1.199 8.915 ( -0.000 -0.000 0.381) 0.381 8.915 ( 0.000 0.000 0.381) 0.381 9.253 ( -0.000 -0.000 -0.626) 0.626 9.253 ( 0.000 0.000 -0.626) 0.626 9.345 ( 0.000 0.000 2.606) 2.606 9.345 ( 0.000 0.000 2.606) 2.606 9.531 ( 0.000 0.000 -2.286) 2.286 9.531 ( 0.000 0.000 -2.286) 2.286 12.859 ( 0.000 0.000 -0.087) 0.087 12.859 ( 0.000 0.000 -0.087) 0.087 12.984 ( 0.000 0.000 0.049) 0.049 12.984 ( 0.000 0.000 0.049) 0.049 13.284 ( 0.000 0.000 1.561) 1.561 13.284 ( 0.000 0.000 1.561) 1.561 13.470 ( 0.000 0.000 -1.737) 1.737 13.470 ( 0.000 0.000 -1.737) 1.737 14.235 ( 0.000 0.000 -0.830) 0.830 14.235 ( 0.000 0.000 -0.830) 0.830 14.282 ( 0.000 0.000 0.840) 0.840 14.282 ( 0.000 0.000 0.840) 0.840 14.397 ( 0.000 0.000 0.880) 0.880 14.397 ( 0.000 0.000 0.880) 0.880 14.548 ( -0.000 -0.000 -1.121) 1.121 14.548 ( 0.000 0.000 -1.121) 1.121 14.736 ( 0.000 0.000 1.750) 1.750 14.736 ( 0.000 0.000 1.750) 1.750 14.856 ( 0.000 0.000 -1.444) 1.444 14.856 ( 0.000 0.000 -1.444) 1.444 15.607 ( 0.000 0.000 -0.110) 0.110 15.607 ( 0.000 0.000 -0.110) 0.110 15.767 ( 0.000 0.000 0.020) 0.020 15.767 ( 0.000 0.000 0.020) 0.020 17.083 ( 0.000 0.000 -2.717) 2.717 17.083 ( 0.000 0.000 -2.717) 2.717 17.336 ( 0.000 0.000 2.702) 2.702 17.336 ( 0.000 0.000 2.702) 2.702 17.814 ( 0.000 0.000 -0.658) 0.658 17.814 ( 0.000 0.000 -0.658) 0.658 18.351 ( 0.000 0.000 0.166) 0.166 18.351 ( 0.000 0.000 0.166) 0.166 19.868 ( 0.000 0.000 -0.855) 0.855 19.868 ( 0.000 0.000 -0.855) 0.855 20.294 ( 0.000 0.000 0.206) 0.206 20.294 ( 0.000 0.000 0.206) 0.206 26.212 ( 0.000 0.000 1.534) 1.534 26.212 ( 0.000 0.000 1.534) 1.534 26.684 ( 0.000 0.000 -1.858) 1.858 26.684 ( 0.000 0.000 -1.858) 1.858 28.862 ( 0.000 0.000 0.152) 0.152 28.862 ( 0.000 0.000 0.152) 0.152 29.139 ( 0.000 0.000 -0.286) 0.286 29.139 ( 0.000 0.000 -0.286) 0.286 29.162 ( 0.000 0.000 0.484) 0.484 29.162 ( 0.000 0.000 0.484) 0.484 29.280 ( 0.000 0.000 -0.795) 0.795 29.280 ( 0.000 0.000 -0.795) 0.795 30.416 ( 0.000 0.000 0.107) 0.107 30.416 ( 0.000 0.000 0.107) 0.107 30.570 ( 0.000 0.000 -0.106) 0.106 30.570 ( 0.000 0.000 -0.106) 0.106 31.063 ( -0.000 -0.000 3.034) 3.034 31.063 ( 0.000 0.000 3.034) 3.034 31.868 ( 0.000 0.000 -6.145) 6.145 31.868 ( 0.000 0.000 -6.145) 6.145 34.192 ( 0.000 0.000 5.501) 5.501 34.192 ( 0.000 0.000 5.501) 5.501 34.478 ( 0.000 0.000 -4.082) 4.082 34.478 ( 0.000 0.000 -4.082) 4.082 34.595 ( 0.000 0.000 5.245) 5.245 34.595 ( 0.000 0.000 5.245) 5.245 35.069 ( 0.000 0.000 -3.901) 3.901 35.069 ( 0.000 0.000 -3.901) 3.901 ======================= Grid point 98 (21/30) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 0.000 -0.000 0.000) 0.000 1.029 ( 0.000 0.000 0.000) 0.000 1.258 ( 0.000 -0.000 -0.000) 0.000 1.258 ( 0.000 -0.000 -0.000) 0.000 2.084 ( -0.000 -0.000 -38.187) 38.187 2.084 ( 0.000 0.000 38.187) 38.187 2.220 ( 0.000 0.000 -1.921) 1.921 2.220 ( 0.000 0.000 1.921) 1.921 2.397 ( -0.000 -0.000 0.000) 0.000 2.397 ( 0.000 0.000 0.000) 0.000 2.605 ( 0.000 0.000 0.000) 0.000 2.605 ( 0.000 0.000 0.000) 0.000 2.735 ( 0.000 0.000 -3.921) 3.921 2.735 ( 0.000 0.000 3.921) 3.921 2.854 ( 0.000 0.000 -0.000) 0.000 2.854 ( 0.000 0.000 -0.000) 0.000 2.871 ( 0.000 -0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 3.068 ( 0.000 0.000 0.000) 0.000 3.068 ( -0.000 0.000 0.000) 0.000 3.451 ( 0.000 0.000 -1.872) 1.872 3.451 ( 0.000 0.000 1.872) 1.872 3.518 ( -0.000 0.000 -0.000) 0.000 3.518 ( -0.000 0.000 -0.000) 0.000 3.656 ( 0.000 0.000 0.000) 0.000 3.656 ( 0.000 0.000 0.000) 0.000 3.710 ( 0.000 0.000 -4.846) 4.846 3.710 ( 0.000 0.000 4.846) 4.846 3.745 ( 0.000 0.000 -19.583) 19.583 3.745 ( -0.000 -0.000 19.583) 19.583 3.818 ( -0.000 0.000 0.000) 0.000 3.818 ( 0.000 0.000 0.000) 0.000 3.956 ( -0.000 0.000 -9.250) 9.250 3.956 ( -0.000 0.000 9.250) 9.250 4.031 ( -0.000 -0.000 -7.071) 7.071 4.031 ( 0.000 0.000 7.071) 7.071 4.110 ( 0.000 0.000 0.000) 0.000 4.110 ( -0.000 -0.000 0.000) 0.000 4.169 ( 0.000 0.000 0.000) 0.000 4.169 ( -0.000 -0.000 0.000) 0.000 4.465 ( 0.000 0.000 -5.320) 5.320 4.465 ( 0.000 0.000 5.320) 5.320 4.622 ( 0.000 0.000 0.000) 0.000 4.622 ( 0.000 0.000 0.000) 0.000 4.762 ( 0.000 -0.000 -8.842) 8.842 4.762 ( 0.000 -0.000 8.842) 8.842 4.766 ( 0.000 0.000 0.000) 0.000 4.766 ( 0.000 0.000 0.000) 0.000 4.860 ( 0.000 0.000 0.000) 0.000 4.860 ( -0.000 0.000 0.000) 0.000 4.884 ( -0.000 0.000 -0.000) 0.000 4.884 ( -0.000 -0.000 -0.000) 0.000 5.736 ( -0.000 -0.000 -11.188) 11.188 5.736 ( 0.000 0.000 11.188) 11.188 6.429 ( 0.000 0.000 -5.473) 5.473 6.429 ( 0.000 0.000 5.473) 5.473 6.659 ( 0.000 0.000 -1.013) 1.013 6.659 ( -0.000 -0.000 1.013) 1.013 6.773 ( 0.000 0.000 -10.004) 10.004 6.773 ( -0.000 -0.000 10.004) 10.004 6.932 ( 0.000 0.000 -10.602) 10.602 6.932 ( 0.000 0.000 10.602) 10.602 7.138 ( -0.000 -0.000 -0.892) 0.892 7.138 ( 0.000 0.000 0.892) 0.892 7.367 ( 0.000 0.000 0.000) 0.000 7.367 ( 0.000 0.000 0.000) 0.000 7.379 ( -0.000 -0.000 0.000) 0.000 7.379 ( -0.000 -0.000 0.000) 0.000 9.064 ( 0.000 0.000 -3.324) 3.324 9.064 ( 0.000 0.000 3.324) 3.324 9.161 ( -0.000 -0.000 0.000) 0.000 9.161 ( -0.000 -0.000 0.000) 0.000 9.208 ( 0.000 0.000 0.000) 0.000 9.208 ( 0.000 0.000 0.000) 0.000 9.396 ( 0.000 -0.000 0.000) 0.000 9.396 ( 0.000 -0.000 0.000) 0.000 9.414 ( -0.000 -0.000 -0.000) 0.000 9.414 ( 0.000 0.000 -0.000) 0.000 9.542 ( 0.000 0.000 -2.281) 2.281 9.542 ( 0.000 0.000 2.281) 2.281 12.169 ( -0.000 -0.000 -2.831) 2.831 12.169 ( 0.000 0.000 2.831) 2.831 13.301 ( 0.000 0.000 -2.036) 2.036 13.301 ( 0.000 -0.000 2.036) 2.036 13.361 ( -0.000 -0.000 0.000) 0.000 13.361 ( 0.000 0.000 0.000) 0.000 13.622 ( -0.000 -0.000 0.000) 0.000 13.622 ( -0.000 0.000 0.000) 0.000 14.303 ( 0.000 0.000 -1.606) 1.606 14.303 ( 0.000 0.000 1.606) 1.606 14.321 ( -0.000 -0.000 -0.220) 0.220 14.321 ( 0.000 0.000 0.220) 0.220 14.499 ( -0.000 0.000 -1.750) 1.750 14.499 ( 0.000 0.000 1.750) 1.750 14.626 ( 0.000 0.000 0.000) 0.000 14.626 ( 0.000 0.000 0.000) 0.000 14.640 ( 0.000 0.000 0.000) 0.000 14.640 ( 0.000 0.000 0.000) 0.000 14.662 ( 0.000 0.000 -0.291) 0.291 14.662 ( 0.000 0.000 0.291) 0.291 15.627 ( 0.000 0.000 0.000) 0.000 15.627 ( 0.000 0.000 0.000) 0.000 15.635 ( 0.000 0.000 -0.000) 0.000 15.635 ( -0.000 -0.000 -0.000) 0.000 16.953 ( 0.000 0.000 0.000) 0.000 16.953 ( 0.000 0.000 0.000) 0.000 17.350 ( 0.000 0.000 0.000) 0.000 17.350 ( -0.000 -0.000 0.000) 0.000 17.914 ( 0.000 0.000 -0.931) 0.931 17.914 ( -0.000 0.000 0.931) 0.931 18.323 ( 0.000 0.000 -1.564) 1.564 18.323 ( -0.000 0.000 1.564) 1.564 19.852 ( 0.000 0.000 -2.905) 2.905 19.852 ( 0.000 0.000 2.905) 2.905 20.310 ( 0.000 0.000 -2.930) 2.930 20.310 ( 0.000 0.000 2.930) 2.930 25.831 ( 0.000 0.000 0.000) 0.000 25.831 ( 0.000 -0.000 0.000) 0.000 25.992 ( 0.000 0.000 0.000) 0.000 25.992 ( 0.000 0.000 0.000) 0.000 28.837 ( 0.000 -0.000 0.000) 0.000 28.837 ( 0.000 -0.000 0.000) 0.000 28.954 ( 0.000 0.000 0.000) 0.000 28.954 ( 0.000 0.000 0.000) 0.000 29.250 ( 0.000 0.000 -2.120) 2.120 29.250 ( 0.000 0.000 2.120) 2.120 29.475 ( -0.000 -0.000 -1.031) 1.031 29.475 ( -0.000 -0.000 1.031) 1.031 30.014 ( 0.000 0.000 -4.290) 4.290 30.014 ( 0.000 0.000 4.290) 4.290 30.137 ( 0.000 0.000 0.000) 0.000 30.137 ( 0.000 0.000 0.000) 0.000 30.358 ( 0.000 0.000 0.000) 0.000 30.358 ( 0.000 0.000 0.000) 0.000 32.368 ( 0.000 0.000 -7.641) 7.641 32.368 ( 0.000 0.000 7.641) 7.641 34.129 ( 0.000 0.000 0.000) 0.000 34.129 ( -0.000 -0.000 0.000) 0.000 34.296 ( 0.000 0.000 -0.000) 0.000 34.296 ( 0.000 0.000 -0.000) 0.000 34.641 ( -0.000 0.000 -4.766) 4.766 34.641 ( 0.000 0.000 4.766) 4.766 36.154 ( 0.000 0.000 -0.934) 0.934 36.154 ( -0.000 -0.000 0.934) 0.934 ======================= Grid point 100 (22/30) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 16.223 0.000 -17.638) 23.965 1.300 ( 16.223 0.000 17.638) 23.965 1.496 ( 13.816 0.000 -17.933) 22.638 1.496 ( 13.816 0.000 17.933) 22.638 2.105 ( -5.084 0.000 -12.924) 13.888 2.105 ( -5.084 0.000 12.924) 13.888 2.175 ( 11.829 0.000 -13.792) 18.169 2.175 ( 11.829 0.000 13.792) 18.169 2.462 ( -8.403 0.000 -3.633) 9.155 2.462 ( -8.403 0.000 3.633) 9.155 2.566 ( 8.963 0.000 -0.178) 8.965 2.566 ( 8.963 0.000 0.178) 8.965 2.761 ( -0.695 0.000 -1.111) 1.310 2.761 ( -0.695 0.000 1.111) 1.310 2.855 ( 3.746 0.000 -4.339) 5.732 2.855 ( 3.746 0.000 4.339) 5.732 2.974 ( 6.951 0.000 -1.051) 7.030 2.974 ( 6.951 0.000 1.051) 7.030 3.168 ( 7.012 0.000 -0.003) 7.012 3.168 ( 7.012 0.000 0.003) 7.012 3.404 ( -5.492 0.000 -0.109) 5.494 3.404 ( -5.492 0.000 0.109) 5.494 3.513 ( 0.196 0.000 -3.603) 3.609 3.513 ( 0.196 0.000 3.603) 3.609 3.581 ( -0.768 0.000 -7.421) 7.461 3.581 ( -0.768 0.000 7.421) 7.461 3.704 ( 0.025 0.000 -2.161) 2.161 3.704 ( 0.025 0.000 2.161) 2.161 3.775 ( 1.759 0.000 -6.562) 6.794 3.775 ( 1.759 0.000 6.562) 6.794 3.900 ( -3.162 0.000 -2.248) 3.879 3.900 ( -3.162 0.000 2.248) 3.879 3.955 ( -1.284 0.000 -0.067) 1.286 3.955 ( -1.284 0.000 0.067) 1.286 3.990 ( 5.850 0.000 -8.475) 10.298 3.990 ( 5.850 0.000 8.475) 10.298 4.179 ( 4.412 0.000 -0.568) 4.449 4.179 ( 4.412 0.000 0.568) 4.449 4.215 ( 3.021 0.000 -0.733) 3.109 4.215 ( 3.021 0.000 0.733) 3.109 4.555 ( 7.129 0.000 -8.024) 10.733 4.555 ( 7.129 0.000 8.024) 10.733 4.633 ( 3.312 0.000 -0.582) 3.363 4.633 ( 3.312 0.000 0.582) 3.363 4.716 ( -1.214 0.000 -1.741) 2.122 4.716 ( -1.214 0.000 1.741) 2.122 4.769 ( -0.730 0.000 -1.976) 2.107 4.769 ( -0.730 0.000 1.976) 2.107 4.930 ( 4.526 0.000 -1.906) 4.911 4.930 ( 4.526 0.000 1.906) 4.911 5.009 ( 9.603 0.000 -1.818) 9.773 5.009 ( 9.603 0.000 1.818) 9.773 5.743 ( 0.708 0.000 -9.627) 9.653 5.743 ( 0.708 0.000 9.627) 9.653 6.296 ( -13.784 0.000 -3.310) 14.176 6.296 ( -13.784 0.000 3.310) 14.176 6.618 ( -6.943 0.000 -1.877) 7.192 6.618 ( -6.943 0.000 1.877) 7.192 6.646 ( -2.013 0.000 -0.009) 2.013 6.646 ( -2.013 0.000 0.009) 2.013 6.828 ( -1.904 0.000 -4.464) 4.853 6.828 ( -1.904 0.000 4.464) 4.853 6.972 ( -10.685 0.000 -2.665) 11.012 6.972 ( -10.685 0.000 2.665) 11.012 7.343 ( -3.971 0.000 -0.916) 4.076 7.343 ( -3.971 0.000 0.916) 4.076 7.531 ( 3.356 0.000 -4.534) 5.640 7.531 ( 3.356 0.000 4.534) 5.640 8.963 ( -4.934 0.000 -2.070) 5.350 8.963 ( -4.934 0.000 2.070) 5.350 9.196 ( 1.476 0.000 -0.136) 1.482 9.196 ( 1.476 0.000 0.136) 1.482 9.276 ( -2.337 0.000 -0.184) 2.345 9.276 ( -2.337 0.000 0.184) 2.345 9.310 ( -2.043 0.000 -1.167) 2.353 9.310 ( -2.043 0.000 1.167) 2.353 9.459 ( 2.125 0.000 -3.727) 4.290 9.459 ( 2.125 0.000 3.727) 4.290 9.528 ( -1.576 0.000 -0.835) 1.783 9.528 ( -1.576 0.000 0.835) 1.783 12.252 ( 7.757 0.000 -2.890) 8.278 12.252 ( 7.757 0.000 2.890) 8.278 13.217 ( -6.913 0.000 -1.858) 7.158 13.217 ( -6.913 0.000 1.858) 7.158 13.425 ( 3.071 0.000 -0.026) 3.071 13.425 ( 3.071 0.000 0.026) 3.071 13.630 ( 0.757 0.000 -2.208) 2.334 13.630 ( 0.757 0.000 2.208) 2.334 14.277 ( -1.452 0.000 -0.861) 1.688 14.277 ( -1.452 0.000 0.861) 1.688 14.307 ( -0.228 0.000 -0.732) 0.766 14.307 ( -0.228 0.000 0.732) 0.766 14.478 ( -0.273 0.000 -2.169) 2.186 14.478 ( -0.273 0.000 2.169) 2.186 14.576 ( -3.799 0.000 -0.695) 3.862 14.576 ( -3.799 0.000 0.695) 3.862 14.755 ( 6.633 0.000 -1.361) 6.771 14.755 ( 6.633 0.000 1.361) 6.771 14.823 ( 12.896 0.000 -7.507) 14.922 14.823 ( 12.896 0.000 7.507) 14.922 15.615 ( -1.411 0.000 -3.052) 3.362 15.615 ( -1.411 0.000 3.052) 3.362 15.651 ( 1.687 0.000 -3.744) 4.107 15.651 ( 1.687 0.000 3.744) 4.107 16.970 ( 1.257 0.000 -0.000) 1.257 16.970 ( 1.257 0.000 0.000) 1.257 17.355 ( 0.343 0.000 -0.038) 0.345 17.355 ( 0.343 0.000 0.038) 0.345 17.906 ( -0.663 0.000 -0.759) 1.008 17.906 ( -0.663 0.000 0.759) 1.008 18.275 ( -3.700 0.000 -2.242) 4.326 18.275 ( -3.700 0.000 2.242) 4.326 19.814 ( -2.515 0.000 -1.779) 3.081 19.814 ( -2.515 0.000 1.779) 3.081 20.277 ( -2.514 0.000 -3.202) 4.071 20.277 ( -2.514 0.000 3.202) 4.071 25.909 ( 5.468 0.000 -0.450) 5.487 25.909 ( 5.468 0.000 0.450) 5.487 26.192 ( 14.392 0.000 -6.862) 15.944 26.192 ( 14.392 0.000 6.862) 15.944 28.851 ( 0.907 0.000 -0.120) 0.915 28.851 ( 0.907 0.000 0.120) 0.915 28.972 ( 1.351 0.000 -0.001) 1.351 28.972 ( 1.351 0.000 0.001) 1.351 29.220 ( -2.110 0.000 -2.005) 2.911 29.220 ( -2.110 0.000 2.005) 2.911 29.424 ( -2.434 0.000 -1.663) 2.948 29.424 ( -2.434 0.000 1.663) 2.948 30.024 ( 1.393 0.000 -4.161) 4.388 30.024 ( 1.393 0.000 4.161) 4.388 30.199 ( 1.559 0.000 -2.648) 3.073 30.199 ( 1.559 0.000 2.648) 3.073 30.652 ( 25.832 0.000 -8.436) 27.174 30.652 ( 25.832 0.000 8.436) 27.174 32.292 ( -7.167 0.000 -8.329) 10.988 32.292 ( -7.167 0.000 8.329) 10.988 34.148 ( 1.593 0.000 -0.021) 1.593 34.148 ( 1.593 0.000 0.021) 1.593 34.302 ( 0.540 0.000 -0.238) 0.590 34.302 ( 0.540 0.000 0.238) 0.590 34.666 ( 2.508 0.000 -5.470) 6.018 34.666 ( 2.508 0.000 5.470) 6.018 35.905 ( -20.316 0.000 -7.836) 21.775 35.905 ( -20.316 0.000 7.836) 21.775 ======================= Grid point 102 (23/30) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 3.957 0.000 -7.174) 8.193 1.588 ( 3.957 0.000 7.174) 8.193 1.677 ( 14.675 0.000 -5.568) 15.696 1.677 ( 14.675 0.000 5.568) 15.696 1.940 ( -8.371 0.000 -4.324) 9.422 1.940 ( -8.371 0.000 4.324) 9.422 2.226 ( -7.986 0.000 -1.261) 8.085 2.226 ( -7.986 0.000 1.261) 8.085 2.448 ( -3.421 0.000 -0.775) 3.508 2.448 ( -3.421 0.000 0.775) 3.508 2.705 ( 0.377 0.000 -5.468) 5.481 2.705 ( 0.377 0.000 5.468) 5.481 2.928 ( 24.089 0.000 -5.552) 24.721 2.928 ( 24.089 0.000 5.552) 24.721 2.990 ( 5.846 0.000 -3.104) 6.619 2.990 ( 5.846 0.000 3.104) 6.619 3.160 ( 10.352 0.000 -3.901) 11.062 3.160 ( 10.352 0.000 3.901) 11.062 3.261 ( -2.361 0.000 -0.352) 2.387 3.261 ( -2.361 0.000 0.352) 2.387 3.308 ( 1.198 0.000 -0.581) 1.332 3.308 ( 1.198 0.000 0.581) 1.332 3.502 ( -2.031 0.000 -3.796) 4.306 3.502 ( -2.031 0.000 3.796) 4.306 3.584 ( 0.166 0.000 -6.204) 6.207 3.584 ( 0.166 0.000 6.204) 6.207 3.695 ( -2.792 0.000 -1.523) 3.180 3.695 ( -2.792 0.000 1.523) 3.180 3.701 ( -4.753 0.000 -0.000) 4.753 3.701 ( -4.753 0.000 0.000) 4.753 3.899 ( 0.985 0.000 -0.302) 1.031 3.899 ( 0.985 0.000 0.302) 1.031 3.964 ( 1.992 0.000 -2.447) 3.155 3.964 ( 1.992 0.000 2.447) 3.155 4.130 ( 6.857 0.000 -1.948) 7.128 4.130 ( 6.857 0.000 1.948) 7.128 4.248 ( 1.642 0.000 -1.060) 1.954 4.248 ( 1.642 0.000 1.060) 1.954 4.263 ( 1.709 0.000 -3.011) 3.463 4.263 ( 1.709 0.000 3.011) 3.463 4.640 ( -1.854 0.000 -0.001) 1.854 4.640 ( -1.854 0.000 0.001) 1.854 4.688 ( -0.216 0.000 -2.768) 2.776 4.688 ( -0.216 0.000 2.768) 2.776 4.768 ( 5.355 0.000 -2.851) 6.067 4.768 ( 5.355 0.000 2.851) 6.067 4.858 ( 10.777 0.000 -6.784) 12.735 4.858 ( 10.777 0.000 6.784) 12.735 5.056 ( 6.914 0.000 -1.036) 6.991 5.056 ( 6.914 0.000 1.036) 6.991 5.174 ( 4.644 0.000 -7.970) 9.225 5.174 ( 4.644 0.000 7.970) 9.225 5.770 ( 2.179 0.000 -5.992) 6.375 5.770 ( 2.179 0.000 5.992) 6.375 6.029 ( -8.335 0.000 -2.218) 8.625 6.029 ( -8.335 0.000 2.218) 8.625 6.540 ( -1.800 0.000 -0.840) 1.986 6.540 ( -1.800 0.000 0.840) 1.986 6.680 ( 5.873 0.000 -1.307) 6.017 6.680 ( 5.873 0.000 1.307) 6.017 6.763 ( -4.744 0.000 -3.507) 5.899 6.763 ( -4.744 0.000 3.507) 5.899 6.825 ( -0.690 0.000 -2.577) 2.668 6.825 ( -0.690 0.000 2.577) 2.668 7.168 ( -12.309 0.000 -0.968) 12.347 7.168 ( -12.309 0.000 0.968) 12.347 7.396 ( -15.311 0.000 -3.545) 15.716 7.396 ( -15.311 0.000 3.545) 15.716 8.941 ( 3.042 0.000 -0.885) 3.168 8.941 ( 3.042 0.000 0.885) 3.168 9.123 ( -5.775 0.000 -1.646) 6.005 9.123 ( -5.775 0.000 1.646) 6.005 9.203 ( -0.851 0.000 -0.296) 0.901 9.203 ( -0.851 0.000 0.296) 0.901 9.300 ( -4.356 0.000 -0.437) 4.378 9.300 ( -4.356 0.000 0.437) 4.378 9.459 ( -0.583 0.000 -2.980) 3.036 9.459 ( -0.583 0.000 2.980) 3.036 9.500 ( -0.575 0.000 -0.103) 0.584 9.500 ( -0.575 0.000 0.103) 0.584 12.475 ( 12.560 0.000 -3.050) 12.925 12.475 ( 12.560 0.000 3.050) 12.925 13.022 ( -11.240 0.000 -2.592) 11.535 13.022 ( -11.240 0.000 2.592) 11.535 13.466 ( 1.602 0.000 -1.452) 2.162 13.466 ( 1.602 0.000 1.452) 2.162 13.623 ( -1.810 0.000 -2.817) 3.348 13.623 ( -1.810 0.000 2.817) 3.348 14.284 ( 2.241 0.000 -0.740) 2.360 14.284 ( 2.241 0.000 0.740) 2.360 14.320 ( 1.177 0.000 -0.937) 1.505 14.320 ( 1.177 0.000 0.937) 1.505 14.478 ( -4.321 0.000 -0.059) 4.322 14.478 ( -4.321 0.000 0.059) 4.322 14.480 ( -0.737 0.000 -0.939) 1.193 14.480 ( -0.737 0.000 0.939) 1.193 14.913 ( 7.487 0.000 -2.543) 7.907 14.913 ( 7.487 0.000 2.543) 7.907 15.050 ( 6.831 0.000 -10.774) 12.757 15.050 ( 6.831 0.000 10.774) 12.757 15.584 ( -0.986 0.000 -1.613) 1.890 15.584 ( -0.986 0.000 1.613) 1.890 15.687 ( 1.357 0.000 -3.243) 3.516 15.687 ( 1.357 0.000 3.243) 3.516 16.992 ( 0.653 0.000 -0.046) 0.655 16.992 ( 0.653 0.000 0.046) 0.655 17.357 ( -0.213 0.000 -0.004) 0.213 17.357 ( -0.213 0.000 0.004) 0.213 17.894 ( -0.315 0.000 -0.776) 0.838 17.894 ( -0.315 0.000 0.776) 0.838 18.203 ( -2.583 0.000 -2.269) 3.439 18.203 ( -2.583 0.000 2.269) 3.439 19.777 ( -0.863 0.000 -0.947) 1.281 19.777 ( -0.863 0.000 0.947) 1.281 20.226 ( -1.958 0.000 -2.235) 2.971 20.226 ( -1.958 0.000 2.235) 2.971 26.037 ( 5.911 0.000 -1.474) 6.092 26.037 ( 5.911 0.000 1.474) 6.092 26.408 ( 4.976 0.000 -7.866) 9.307 26.408 ( 4.976 0.000 7.866) 9.307 28.873 ( 1.655 0.000 -0.228) 1.671 28.873 ( 1.655 0.000 0.228) 1.671 28.989 ( -0.790 0.000 -0.002) 0.790 28.989 ( -0.790 0.000 0.002) 0.790 29.196 ( 0.489 0.000 -2.564) 2.610 29.196 ( 0.489 0.000 2.564) 2.610 29.393 ( -1.000 0.000 -3.166) 3.321 29.393 ( -1.000 0.000 3.166) 3.321 30.063 ( 1.931 0.000 -3.355) 3.871 30.063 ( 1.931 0.000 3.355) 3.871 30.210 ( -0.112 0.000 -3.456) 3.458 30.210 ( -0.112 0.000 3.456) 3.458 31.236 ( 26.370 0.000 -16.040) 30.865 31.236 ( 26.370 0.000 16.040) 30.865 32.073 ( -13.343 0.000 -10.556) 17.014 32.073 ( -13.343 0.000 10.556) 17.014 34.186 ( 1.652 0.000 -0.157) 1.660 34.186 ( 1.652 0.000 0.157) 1.660 34.313 ( 0.360 0.000 -0.567) 0.672 34.313 ( 0.360 0.000 0.567) 0.672 34.757 ( 6.281 0.000 -7.302) 9.632 34.757 ( 6.281 0.000 7.302) 9.632 35.450 ( -19.977 0.000 -12.702) 23.673 35.450 ( -19.977 0.000 12.702) 23.673 ======================= Grid point 104 (24/30) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 2.001 ( -0.000 0.000 -0.000) 0.000 2.001 ( -0.000 0.000 0.000) 0.000 2.037 ( 0.000 0.000 -0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.340 ( -0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.727 ( 0.000 0.000 0.000) 0.000 2.727 ( 0.000 0.000 0.000) 0.000 3.068 ( -0.000 0.000 0.000) 0.000 3.068 ( 0.000 0.000 0.000) 0.000 3.188 ( 0.000 0.000 0.000) 0.000 3.188 ( 0.000 0.000 0.000) 0.000 3.259 ( -0.000 0.000 0.000) 0.000 3.259 ( -0.000 0.000 0.000) 0.000 3.310 ( 0.000 0.000 0.000) 0.000 3.310 ( 0.000 0.000 0.000) 0.000 3.338 ( -0.000 0.000 0.000) 0.000 3.338 ( -0.000 0.000 0.000) 0.000 3.437 ( 0.000 0.000 -0.000) 0.000 3.437 ( 0.000 0.000 0.000) 0.000 3.594 ( -0.000 0.000 0.000) 0.000 3.594 ( 0.000 0.000 0.000) 0.000 3.632 ( -0.000 0.000 -0.000) 0.000 3.632 ( 0.000 0.000 -0.000) 0.000 3.662 ( 0.000 0.000 0.000) 0.000 3.662 ( 0.000 0.000 0.000) 0.000 3.893 ( 0.000 0.000 0.000) 0.000 3.893 ( 0.000 0.000 0.000) 0.000 3.999 ( 0.000 0.000 0.000) 0.000 3.999 ( 0.000 0.000 0.000) 0.000 4.214 ( -0.000 0.000 0.000) 0.000 4.214 ( 0.000 0.000 0.000) 0.000 4.268 ( 0.000 0.000 0.000) 0.000 4.268 ( 0.000 0.000 0.000) 0.000 4.286 ( 0.000 0.000 -0.000) 0.000 4.286 ( 0.000 0.000 0.000) 0.000 4.589 ( 0.000 0.000 0.000) 0.000 4.589 ( 0.000 0.000 0.000) 0.000 4.679 ( 0.000 0.000 0.000) 0.000 4.679 ( 0.000 0.000 0.000) 0.000 4.852 ( 0.000 0.000 0.000) 0.000 4.852 ( 0.000 0.000 0.000) 0.000 4.987 ( 0.000 0.000 0.000) 0.000 4.987 ( 0.000 0.000 0.000) 0.000 5.171 ( 0.000 0.000 -0.000) 0.000 5.171 ( 0.000 0.000 0.000) 0.000 5.197 ( -0.000 0.000 -0.000) 0.000 5.197 ( 0.000 0.000 0.000) 0.000 5.828 ( -0.000 0.000 0.000) 0.000 5.828 ( 0.000 0.000 0.000) 0.000 5.930 ( -0.000 0.000 0.000) 0.000 5.930 ( -0.000 0.000 0.000) 0.000 6.520 ( 0.000 0.000 0.000) 0.000 6.520 ( 0.000 0.000 0.000) 0.000 6.734 ( 0.000 0.000 0.000) 0.000 6.734 ( -0.000 0.000 0.000) 0.000 6.815 ( 0.000 0.000 0.000) 0.000 6.815 ( 0.000 0.000 0.000) 0.000 6.896 ( -0.000 0.000 0.000) 0.000 6.896 ( -0.000 0.000 0.000) 0.000 7.016 ( -0.000 0.000 0.000) 0.000 7.016 ( 0.000 0.000 0.000) 0.000 7.018 ( -0.000 0.000 -0.000) 0.000 7.018 ( 0.000 0.000 -0.000) 0.000 9.027 ( -0.000 0.000 0.000) 0.000 9.027 ( 0.000 0.000 0.000) 0.000 9.049 ( 0.000 0.000 0.000) 0.000 9.049 ( 0.000 0.000 0.000) 0.000 9.197 ( 0.000 0.000 -0.000) 0.000 9.197 ( 0.000 0.000 0.000) 0.000 9.200 ( -0.000 0.000 -0.000) 0.000 9.200 ( -0.000 0.000 0.000) 0.000 9.448 ( 0.000 0.000 0.000) 0.000 9.448 ( 0.000 0.000 0.000) 0.000 9.503 ( 0.000 0.000 0.000) 0.000 9.503 ( 0.000 0.000 0.000) 0.000 12.733 ( -0.000 0.000 0.000) 0.000 12.733 ( 0.000 0.000 0.000) 0.000 12.780 ( -0.000 0.000 -0.000) 0.000 12.780 ( 0.000 0.000 -0.000) 0.000 13.494 ( -0.000 0.000 -0.000) 0.000 13.494 ( 0.000 0.000 0.000) 0.000 13.586 ( 0.000 0.000 -0.000) 0.000 13.586 ( 0.000 0.000 0.000) 0.000 14.331 ( -0.000 0.000 0.000) 0.000 14.331 ( -0.000 0.000 0.000) 0.000 14.364 ( -0.000 0.000 0.000) 0.000 14.364 ( 0.000 0.000 -0.000) 0.000 14.372 ( -0.000 0.000 0.000) 0.000 14.372 ( 0.000 0.000 0.000) 0.000 14.481 ( 0.000 0.000 0.000) 0.000 14.481 ( 0.000 0.000 0.000) 0.000 15.015 ( 0.000 0.000 0.000) 0.000 15.015 ( 0.000 0.000 0.000) 0.000 15.103 ( -0.000 0.000 -0.000) 0.000 15.103 ( 0.000 0.000 -0.000) 0.000 15.578 ( 0.000 0.000 0.000) 0.000 15.578 ( 0.000 0.000 0.000) 0.000 15.702 ( 0.000 0.000 -0.000) 0.000 15.702 ( 0.000 0.000 0.000) 0.000 16.998 ( 0.000 0.000 0.000) 0.000 16.998 ( 0.000 0.000 0.000) 0.000 17.352 ( 0.000 0.000 0.000) 0.000 17.352 ( 0.000 0.000 0.000) 0.000 17.892 ( 0.000 0.000 0.000) 0.000 17.892 ( 0.000 0.000 0.000) 0.000 18.175 ( -0.000 0.000 0.000) 0.000 18.175 ( 0.000 0.000 0.000) 0.000 19.770 ( 0.000 0.000 0.000) 0.000 19.770 ( 0.000 0.000 0.000) 0.000 20.204 ( 0.000 0.000 0.000) 0.000 20.204 ( 0.000 0.000 0.000) 0.000 26.112 ( 0.000 0.000 0.000) 0.000 26.112 ( 0.000 0.000 0.000) 0.000 26.445 ( 0.000 0.000 -0.000) 0.000 26.445 ( 0.000 0.000 0.000) 0.000 28.921 ( 0.000 0.000 0.000) 0.000 28.921 ( 0.000 0.000 0.000) 0.000 28.944 ( -0.000 0.000 0.000) 0.000 28.944 ( -0.000 0.000 0.000) 0.000 29.217 ( 0.000 0.000 -0.000) 0.000 29.217 ( 0.000 0.000 0.000) 0.000 29.377 ( -0.000 0.000 0.000) 0.000 29.377 ( 0.000 0.000 0.000) 0.000 30.088 ( 0.000 0.000 0.000) 0.000 30.088 ( 0.000 0.000 0.000) 0.000 30.206 ( 0.000 0.000 0.000) 0.000 30.206 ( 0.000 0.000 0.000) 0.000 31.684 ( 0.000 0.000 -0.000) 0.000 31.684 ( 0.000 0.000 -0.000) 0.000 31.765 ( 0.000 0.000 0.000) 0.000 31.765 ( -0.000 0.000 0.000) 0.000 34.205 ( 0.000 0.000 0.000) 0.000 34.205 ( 0.000 0.000 0.000) 0.000 34.316 ( 0.000 0.000 0.000) 0.000 34.316 ( 0.000 0.000 0.000) 0.000 34.876 ( 0.000 0.000 0.000) 0.000 34.876 ( 0.000 0.000 0.000) 0.000 35.181 ( -0.000 0.000 0.000) 0.000 35.181 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 114 (25/30) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 14.776 14.776 0.000) 20.896 1.521 ( 1.224 1.224 0.000) 1.731 1.527 ( 8.678 8.678 -0.000) 12.272 1.655 ( 7.853 7.853 -0.000) 11.106 2.051 ( -1.108 -1.108 -0.000) 1.567 2.157 ( -2.705 -2.705 0.000) 3.826 2.259 ( 18.032 18.032 -0.000) 25.501 2.376 ( -4.846 -4.846 0.000) 6.853 2.389 ( -7.503 -7.503 0.000) 10.611 2.431 ( 15.544 15.544 0.000) 21.982 2.525 ( 6.945 6.945 0.000) 9.822 2.611 ( -1.929 -1.929 0.000) 2.727 2.767 ( -1.417 -1.417 0.000) 2.004 2.782 ( -3.609 -3.609 -0.000) 5.104 2.832 ( 8.593 8.593 -0.000) 12.152 2.912 ( -1.476 -1.476 0.000) 2.087 2.917 ( 3.653 3.653 -0.000) 5.166 3.093 ( 5.768 5.768 0.000) 8.158 3.157 ( 1.672 1.672 -0.000) 2.365 3.308 ( 0.985 0.985 0.000) 1.393 3.410 ( -1.607 -1.607 0.000) 2.273 3.435 ( 0.222 0.222 0.000) 0.314 3.444 ( 8.411 8.411 0.000) 11.895 3.506 ( 0.376 0.376 -0.000) 0.531 3.563 ( -1.128 -1.128 0.000) 1.596 3.685 ( -3.479 -3.479 -0.000) 4.920 3.703 ( 1.084 1.084 0.000) 1.533 3.730 ( 3.843 3.843 -0.000) 5.435 3.774 ( -0.518 -0.518 0.000) 0.733 3.822 ( -1.058 -1.058 0.000) 1.496 3.846 ( 4.286 4.286 0.000) 6.061 3.869 ( -2.926 -2.926 -0.000) 4.137 3.908 ( -0.435 -0.435 0.000) 0.614 3.946 ( 0.749 0.749 -0.000) 1.060 3.970 ( -1.150 -1.150 0.000) 1.627 3.992 ( -2.140 -2.140 0.000) 3.027 4.165 ( -0.533 -0.533 0.000) 0.753 4.189 ( 7.211 7.211 0.000) 10.198 4.323 ( 5.132 5.132 0.000) 7.257 4.326 ( 5.512 5.512 0.000) 7.795 4.580 ( -1.055 -1.055 0.000) 1.491 4.585 ( 2.851 2.851 0.000) 4.033 4.644 ( 7.455 7.455 -0.000) 10.543 4.686 ( 3.231 3.231 -0.000) 4.569 4.724 ( -1.826 -1.826 0.000) 2.583 4.745 ( 6.736 6.736 0.000) 9.526 4.864 ( 4.573 4.573 -0.000) 6.468 4.868 ( 1.592 1.592 0.000) 2.251 4.910 ( 2.260 2.260 0.000) 3.196 4.964 ( 3.068 3.068 -0.000) 4.338 5.030 ( 8.059 8.059 0.000) 11.398 5.091 ( 3.746 3.746 0.000) 5.298 5.736 ( 0.123 0.123 0.000) 0.175 5.755 ( 0.317 0.317 -0.000) 0.448 6.129 ( -10.107 -10.107 0.000) 14.294 6.182 ( -11.774 -11.774 0.000) 16.651 6.550 ( -2.177 -2.177 0.000) 3.079 6.559 ( -5.358 -5.358 0.000) 7.577 6.574 ( -5.233 -5.233 -0.000) 7.401 6.617 ( -1.530 -1.530 0.000) 2.164 6.817 ( -0.916 -0.916 -0.000) 1.296 6.841 ( 0.736 0.736 0.000) 1.040 6.901 ( -2.589 -2.589 0.000) 3.661 6.911 ( -2.799 -2.799 0.000) 3.959 7.367 ( -3.972 -3.972 0.000) 5.617 7.422 ( -5.211 -5.211 -0.000) 7.370 7.494 ( -0.078 -0.078 0.000) 0.111 7.498 ( -0.076 -0.076 -0.000) 0.107 8.901 ( -3.519 -3.519 0.000) 4.977 8.961 ( -1.794 -1.794 -0.000) 2.537 9.120 ( -2.258 -2.258 0.000) 3.193 9.185 ( -2.391 -2.391 0.000) 3.382 9.285 ( 0.360 0.360 -0.000) 0.509 9.312 ( -1.678 -1.678 0.000) 2.374 9.330 ( -1.971 -1.971 -0.000) 2.788 9.360 ( -0.206 -0.206 0.000) 0.291 9.367 ( -2.933 -2.933 0.000) 4.148 9.368 ( -1.477 -1.477 -0.000) 2.088 9.483 ( -3.976 -3.976 0.000) 5.623 9.602 ( 2.249 2.249 0.000) 3.181 12.320 ( 6.664 6.664 0.000) 9.424 12.331 ( 7.164 7.164 -0.000) 10.131 13.145 ( -4.879 -4.879 0.000) 6.900 13.208 ( -3.714 -3.714 -0.000) 5.252 13.420 ( 0.720 0.720 0.000) 1.018 13.463 ( 0.560 0.560 0.000) 0.792 13.605 ( -1.629 -1.629 0.000) 2.304 13.606 ( -1.134 -1.134 0.000) 1.604 14.260 ( -1.755 -1.755 0.000) 2.481 14.271 ( -1.615 -1.615 0.000) 2.284 14.284 ( 0.693 0.693 0.000) 0.980 14.320 ( 1.492 1.492 -0.000) 2.109 14.472 ( -0.033 -0.033 0.000) 0.047 14.485 ( 0.507 0.507 0.000) 0.717 14.524 ( -3.436 -3.436 0.000) 4.860 14.540 ( -3.335 -3.335 0.000) 4.716 14.769 ( 2.214 2.214 -0.000) 3.130 14.771 ( 3.188 3.188 0.000) 4.508 14.926 ( 6.607 6.607 -0.000) 9.343 14.942 ( 7.321 7.321 0.000) 10.353 15.624 ( -0.487 -0.487 0.000) 0.689 15.626 ( -0.940 -0.940 0.000) 1.329 15.627 ( 0.642 0.642 -0.000) 0.908 15.662 ( 1.498 1.498 -0.000) 2.119 16.970 ( 0.840 0.840 0.000) 1.188 17.000 ( 1.426 1.426 0.000) 2.016 17.349 ( 0.061 0.061 0.000) 0.086 17.369 ( 0.465 0.465 0.000) 0.658 17.874 ( -1.545 -1.545 0.000) 2.185 17.918 ( -0.493 -0.493 0.000) 0.698 18.189 ( -2.540 -2.540 0.000) 3.592 18.327 ( 0.275 0.275 0.000) 0.390 19.774 ( -1.651 -1.651 0.000) 2.335 19.821 ( -0.207 -0.207 0.000) 0.292 20.255 ( -0.825 -0.825 0.000) 1.166 20.278 ( -1.079 -1.079 0.000) 1.525 25.931 ( 4.314 4.314 0.000) 6.101 26.062 ( 6.183 6.183 0.000) 8.744 26.138 ( 6.532 6.532 0.000) 9.238 26.462 ( 12.031 12.031 0.000) 17.015 28.825 ( -0.696 -0.696 0.000) 0.985 28.905 ( 2.988 2.988 0.000) 4.225 28.942 ( -1.656 -1.656 0.000) 2.342 29.008 ( 2.301 2.301 0.000) 3.253 29.195 ( -1.373 -1.373 0.000) 1.941 29.204 ( -1.748 -1.748 -0.000) 2.472 29.398 ( -1.057 -1.057 -0.000) 1.495 29.420 ( -0.668 -0.668 0.000) 0.944 30.008 ( 1.380 1.380 0.000) 1.951 30.067 ( 2.791 2.791 0.000) 3.947 30.245 ( 3.565 3.565 0.000) 5.042 30.418 ( 2.441 2.441 0.000) 3.453 30.529 ( 12.975 12.975 0.000) 18.350 31.004 ( 20.361 20.361 0.000) 28.794 32.173 ( -9.102 -9.102 -0.000) 12.872 32.258 ( -5.071 -5.071 0.000) 7.171 34.158 ( 1.295 1.295 0.000) 1.832 34.175 ( 1.908 1.908 0.000) 2.699 34.303 ( 0.416 0.416 -0.000) 0.588 34.319 ( 0.985 0.985 -0.000) 1.393 34.680 ( 1.586 1.586 0.000) 2.243 34.682 ( 1.671 1.671 -0.000) 2.363 35.715 ( -15.708 -15.708 -0.000) 22.215 35.715 ( -15.911 -15.911 0.000) 22.502 ======================= Grid point 116 (26/30) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( 1.260 -1.225 0.000) 1.758 1.647 ( 0.988 1.684 0.000) 1.952 1.729 ( 2.592 1.348 -0.000) 2.922 1.736 ( 10.944 9.009 0.000) 14.175 2.052 ( -4.477 6.526 -0.000) 7.914 2.060 ( 4.131 8.385 0.000) 9.348 2.211 ( -6.910 1.328 0.000) 7.037 2.262 ( -4.412 -0.368 0.000) 4.427 2.503 ( -4.030 -0.453 0.000) 4.056 2.522 ( -7.859 6.564 0.000) 10.240 2.663 ( 4.428 -8.108 0.000) 9.238 2.712 ( 1.590 -3.669 0.000) 3.999 2.778 ( 9.967 3.085 0.000) 10.434 2.839 ( 1.731 -5.793 0.000) 6.046 2.995 ( 13.050 1.044 0.000) 13.091 3.031 ( 8.907 -0.027 -0.000) 8.907 3.102 ( 12.416 1.050 0.000) 12.460 3.171 ( 1.757 1.234 0.000) 2.147 3.221 ( 4.283 -3.464 0.000) 5.508 3.353 ( 6.741 8.101 0.000) 10.539 3.369 ( -5.036 3.027 -0.000) 5.876 3.406 ( -1.033 -0.940 0.000) 1.397 3.470 ( -3.488 3.421 0.000) 4.885 3.536 ( 1.196 3.461 0.000) 3.662 3.553 ( 1.134 -5.330 0.000) 5.449 3.650 ( -5.000 0.590 -0.000) 5.035 3.679 ( -0.449 1.643 0.000) 1.703 3.757 ( 0.988 2.975 0.000) 3.135 3.763 ( -0.694 3.340 -0.000) 3.411 3.825 ( -3.660 3.945 0.000) 5.381 3.837 ( -1.735 4.731 0.000) 5.039 3.878 ( 2.133 -1.613 0.000) 2.674 3.918 ( 1.484 -0.385 -0.000) 1.533 3.932 ( 4.083 -4.049 0.000) 5.750 4.025 ( 5.516 0.454 0.000) 5.534 4.131 ( 4.933 -1.836 0.000) 5.264 4.181 ( 4.672 2.430 0.000) 5.266 4.352 ( 7.498 7.351 0.000) 10.500 4.357 ( -1.055 6.166 0.000) 6.256 4.445 ( 5.067 5.782 0.000) 7.688 4.581 ( -0.242 -1.662 0.000) 1.680 4.613 ( -3.321 1.063 0.000) 3.487 4.741 ( 1.956 4.266 0.000) 4.693 4.756 ( 4.195 -0.260 0.000) 4.203 4.792 ( 0.893 1.013 0.000) 1.350 4.809 ( 2.204 5.254 -0.000) 5.698 4.913 ( 7.236 4.712 0.000) 8.634 4.947 ( 5.860 6.813 -0.000) 8.987 5.055 ( 7.437 -0.467 0.000) 7.452 5.075 ( 5.637 0.287 -0.000) 5.645 5.162 ( 2.979 1.244 -0.000) 3.228 5.213 ( 4.607 3.149 0.000) 5.581 5.755 ( 1.192 -0.694 -0.000) 1.379 5.769 ( 3.655 -0.207 0.000) 3.661 5.981 ( -4.013 -1.297 0.000) 4.217 5.986 ( -4.587 -3.042 -0.000) 5.503 6.485 ( 0.116 -5.342 0.000) 5.343 6.512 ( 1.804 -7.608 -0.000) 7.819 6.559 ( 3.169 -1.922 0.000) 3.706 6.583 ( -1.670 0.474 0.000) 1.736 6.810 ( 0.448 1.245 0.000) 1.323 6.846 ( -0.597 2.724 0.000) 2.788 6.896 ( 3.007 4.577 0.000) 5.477 6.900 ( 2.887 3.398 -0.000) 4.458 7.151 ( -15.296 -1.650 0.000) 15.385 7.164 ( -17.138 -3.132 -0.000) 17.422 7.385 ( -12.058 -0.563 0.000) 12.071 7.390 ( -11.718 -1.530 -0.000) 11.817 8.881 ( 2.219 -2.459 0.000) 3.312 8.949 ( 1.281 -3.147 0.000) 3.398 9.067 ( -4.874 -0.807 0.000) 4.940 9.081 ( -1.310 -6.615 0.000) 6.743 9.195 ( -4.996 1.150 0.000) 5.126 9.226 ( -4.979 -5.091 -0.000) 7.121 9.265 ( -6.721 -3.532 0.000) 7.593 9.317 ( -5.759 0.967 0.000) 5.840 9.351 ( 1.720 -3.299 0.000) 3.721 9.387 ( 0.307 -4.352 0.000) 4.363 9.447 ( 2.843 -2.153 0.000) 3.567 9.595 ( -2.288 2.540 0.000) 3.418 12.518 ( 11.353 4.600 0.000) 12.249 12.540 ( 11.928 5.543 -0.000) 13.153 12.999 ( -8.953 -0.935 0.000) 9.002 13.059 ( -9.949 1.391 -0.000) 10.046 13.437 ( 0.897 -1.914 0.000) 2.114 13.449 ( -0.427 -2.260 0.000) 2.300 13.573 ( -1.658 -3.657 0.000) 4.015 13.585 ( -1.683 -3.408 -0.000) 3.801 14.256 ( 1.902 -2.066 0.000) 2.808 14.266 ( 1.812 -2.070 0.000) 2.751 14.318 ( 1.930 1.057 0.000) 2.200 14.348 ( 0.860 2.141 0.000) 2.307 14.437 ( -4.792 -3.025 0.000) 5.666 14.449 ( -4.957 -2.995 0.000) 5.791 14.480 ( 0.560 0.420 0.000) 0.700 14.494 ( 0.230 0.895 0.000) 0.924 14.846 ( 4.808 -3.246 0.000) 5.801 14.890 ( 7.131 -3.254 0.000) 7.839 15.008 ( 0.510 -2.493 0.000) 2.544 15.060 ( 2.732 -1.360 0.000) 3.052 15.588 ( -1.503 0.320 0.000) 1.537 15.603 ( -0.879 0.720 0.000) 1.137 15.670 ( 2.381 0.576 0.000) 2.450 15.703 ( 1.535 0.769 0.000) 1.717 16.992 ( 1.072 0.919 0.000) 1.412 17.017 ( 0.175 1.272 0.000) 1.284 17.353 ( 0.170 0.159 0.000) 0.233 17.369 ( -0.425 0.399 0.000) 0.583 17.851 ( -0.381 -2.002 0.000) 2.038 17.889 ( -1.718 -1.871 0.000) 2.540 18.185 ( 1.686 2.264 0.000) 2.823 18.299 ( -2.457 3.880 0.000) 4.592 19.766 ( 0.810 0.623 0.000) 1.022 19.814 ( -0.533 1.800 0.000) 1.878 20.239 ( -0.736 1.345 0.000) 1.534 20.246 ( -1.486 1.122 0.000) 1.862 26.047 ( 5.819 3.060 0.000) 6.574 26.140 ( 2.586 5.480 0.000) 6.060 26.345 ( 9.235 2.065 0.000) 9.463 26.593 ( 0.171 8.011 0.000) 8.012 28.831 ( 1.544 -1.180 0.000) 1.943 28.907 ( -0.525 -1.028 0.000) 1.154 28.969 ( 1.454 2.703 0.000) 3.069 29.043 ( -0.416 2.905 0.000) 2.935 29.178 ( 0.574 -1.742 0.000) 1.834 29.180 ( 0.629 -1.595 -0.000) 1.714 29.381 ( -0.904 -0.693 -0.000) 1.139 29.398 ( -1.603 -0.362 0.000) 1.644 30.073 ( 4.342 3.681 0.000) 5.692 30.145 ( 4.032 4.467 -0.000) 6.018 30.287 ( 0.187 5.227 0.000) 5.231 30.323 ( -5.258 11.010 -0.000) 12.201 31.031 ( 25.587 -8.600 0.000) 26.994 31.441 ( 19.487 9.031 0.000) 21.478 31.914 ( -15.169 -10.674 -0.000) 18.548 32.087 ( -10.761 -2.633 0.000) 11.078 34.194 ( 1.885 1.301 0.000) 2.290 34.215 ( 1.479 2.086 0.000) 2.558 34.316 ( 0.754 0.727 -0.000) 1.047 34.335 ( 0.351 1.463 -0.000) 1.504 34.744 ( 4.628 -0.984 0.000) 4.731 34.747 ( 4.656 -0.854 -0.000) 4.734 35.348 ( -16.343 -8.550 -0.000) 18.444 35.353 ( -16.190 -8.274 0.000) 18.182 ======================= Grid point 118 (27/30) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( -3.907 -1.407 0.000) 4.153 1.595 ( 3.907 -1.407 0.000) 4.153 1.793 ( -3.099 1.671 0.000) 3.521 1.793 ( 3.099 1.671 0.000) 3.521 2.096 ( -5.677 9.233 0.000) 10.838 2.096 ( 5.677 9.233 0.000) 10.838 2.200 ( -4.276 4.804 0.000) 6.431 2.200 ( 4.276 4.804 0.000) 6.431 2.366 ( -1.133 2.705 0.000) 2.933 2.366 ( 1.133 2.705 0.000) 2.933 2.773 ( -3.693 -0.683 0.000) 3.756 2.773 ( 3.693 -0.683 0.000) 3.756 2.821 ( -2.732 -9.758 0.000) 10.133 2.821 ( 2.732 -9.758 -0.000) 10.133 3.161 ( -3.257 -6.386 0.000) 7.168 3.161 ( 3.257 -6.386 0.000) 7.168 3.186 ( -6.130 -6.190 -0.000) 8.712 3.186 ( 6.130 -6.190 0.000) 8.712 3.299 ( -6.547 1.284 0.000) 6.672 3.299 ( 6.547 1.284 0.000) 6.672 3.413 ( -2.547 5.260 0.000) 5.844 3.413 ( 2.547 5.260 0.000) 5.844 3.511 ( -3.852 -0.784 0.000) 3.931 3.511 ( 3.852 -0.784 0.000) 3.931 3.606 ( -0.210 1.475 0.000) 1.490 3.606 ( 0.210 1.475 0.000) 1.490 3.678 ( -5.682 7.420 -0.000) 9.346 3.678 ( 5.682 7.420 0.000) 9.346 3.766 ( -0.227 5.144 0.000) 5.149 3.766 ( 0.227 5.144 0.000) 5.149 3.882 ( -2.430 1.215 0.000) 2.717 3.882 ( 2.430 1.215 0.000) 2.717 3.952 ( -1.742 -1.188 0.000) 2.109 3.952 ( 1.742 -1.188 0.000) 2.109 4.135 ( -2.716 -1.188 0.000) 2.965 4.135 ( 2.716 -1.188 0.000) 2.965 4.309 ( -3.652 5.813 0.000) 6.865 4.309 ( 3.652 5.813 0.000) 6.865 4.490 ( -5.051 9.911 0.000) 11.124 4.490 ( 5.051 9.911 0.000) 11.124 4.544 ( -1.950 -2.392 0.000) 3.087 4.544 ( 1.950 -2.392 0.000) 3.087 4.742 ( -2.120 4.645 0.000) 5.106 4.742 ( 2.120 4.645 0.000) 5.106 4.860 ( -0.105 0.603 0.000) 0.612 4.860 ( 0.105 0.603 0.000) 0.612 5.017 ( -1.092 1.799 0.000) 2.104 5.017 ( 1.092 1.799 0.000) 2.104 5.175 ( -2.830 1.041 0.000) 3.016 5.175 ( 2.830 1.041 -0.000) 3.016 5.178 ( -4.758 -2.264 -0.000) 5.269 5.178 ( 4.758 -2.264 0.000) 5.269 5.850 ( -3.026 3.036 0.000) 4.286 5.850 ( 3.026 3.036 0.000) 4.286 5.912 ( -1.888 -0.505 0.000) 1.954 5.912 ( 1.888 -0.505 0.000) 1.954 6.528 ( -2.244 0.447 0.000) 2.288 6.528 ( 2.244 0.447 0.000) 2.288 6.735 ( -15.538 -2.766 0.000) 15.782 6.735 ( 15.538 -2.766 0.000) 15.782 6.762 ( -14.903 -2.644 -0.000) 15.136 6.762 ( 14.903 -2.644 0.000) 15.136 6.854 ( -1.897 -0.409 0.000) 1.940 6.854 ( 1.897 -0.409 0.000) 1.940 7.067 ( -0.590 2.772 0.000) 2.834 7.067 ( 0.590 2.772 0.000) 2.834 7.091 ( -0.994 3.899 0.000) 4.023 7.091 ( 0.994 3.899 -0.000) 4.023 8.941 ( -1.949 -4.533 0.000) 4.935 8.941 ( 1.949 -4.533 0.000) 4.935 9.098 ( -1.741 -0.508 0.000) 1.814 9.098 ( 1.741 -0.508 0.000) 1.814 9.121 ( -0.478 -6.594 0.000) 6.611 9.121 ( 0.478 -6.594 0.000) 6.611 9.182 ( -3.934 -2.093 0.000) 4.456 9.182 ( 3.934 -2.093 0.000) 4.456 9.383 ( -0.674 -2.448 0.000) 2.539 9.383 ( 0.674 -2.448 0.000) 2.539 9.527 ( -3.889 0.710 0.000) 3.954 9.527 ( 3.889 0.710 0.000) 3.954 12.756 ( -6.155 2.239 0.000) 6.550 12.756 ( 6.155 2.239 0.000) 6.550 12.827 ( -7.090 3.986 0.000) 8.134 12.827 ( 7.090 3.986 0.000) 8.134 13.453 ( -0.022 -3.587 0.000) 3.587 13.453 ( 0.022 -3.587 0.000) 3.587 13.550 ( -0.463 -3.090 0.000) 3.124 13.550 ( 0.463 -3.090 0.000) 3.124 14.328 ( -2.589 -3.306 0.000) 4.199 14.328 ( 2.589 -3.306 0.000) 4.199 14.345 ( -2.619 -1.929 0.000) 3.253 14.345 ( 2.619 -1.929 0.000) 3.253 14.350 ( -0.848 1.656 0.000) 1.860 14.350 ( 0.848 1.656 0.000) 1.860 14.492 ( -0.430 0.951 0.000) 1.044 14.492 ( 0.430 0.951 0.000) 1.044 14.950 ( -4.215 -5.387 0.000) 6.839 14.950 ( 4.215 -5.387 0.000) 6.839 15.035 ( -4.545 -5.988 -0.000) 7.518 15.035 ( 4.545 -5.988 -0.000) 7.518 15.583 ( -0.791 0.573 0.000) 0.976 15.583 ( 0.791 0.573 0.000) 0.976 15.710 ( -0.998 1.101 0.000) 1.486 15.710 ( 0.998 1.101 0.000) 1.486 17.011 ( -0.662 1.155 0.000) 1.331 17.011 ( 0.662 1.155 0.000) 1.331 17.358 ( -0.414 0.420 0.000) 0.590 17.358 ( 0.414 0.420 0.000) 0.590 17.859 ( -1.019 -2.274 0.000) 2.492 17.859 ( 1.019 -2.274 0.000) 2.492 18.238 ( -2.972 4.609 0.000) 5.484 18.238 ( 2.972 4.609 0.000) 5.484 19.794 ( -1.378 1.971 0.000) 2.405 19.794 ( 1.378 1.971 0.000) 2.405 20.229 ( -0.014 2.085 0.000) 2.085 20.229 ( 0.014 2.085 0.000) 2.085 26.143 ( -2.580 2.731 0.000) 3.757 26.143 ( 2.580 2.731 0.000) 3.757 26.512 ( -6.569 5.289 0.000) 8.434 26.512 ( 6.569 5.289 -0.000) 8.434 28.882 ( -2.506 -1.694 0.000) 3.025 28.882 ( 2.506 -1.694 0.000) 3.025 28.996 ( -2.404 3.290 0.000) 4.075 28.996 ( 2.404 3.290 0.000) 4.075 29.205 ( -0.003 -1.086 0.000) 1.086 29.205 ( 0.003 -1.086 0.000) 1.086 29.367 ( -0.426 -1.153 0.000) 1.230 29.367 ( 0.426 -1.153 0.000) 1.230 30.170 ( -3.711 7.437 0.000) 8.311 30.170 ( 3.711 7.437 0.000) 8.311 30.263 ( -1.330 5.129 -0.000) 5.298 30.263 ( 1.330 5.129 0.000) 5.298 31.526 ( -20.597 -10.881 0.000) 23.294 31.526 ( 20.597 -10.881 -0.000) 23.294 31.814 ( -14.864 1.068 0.000) 14.902 31.814 ( 14.864 1.068 0.000) 14.902 34.224 ( -0.658 1.752 0.000) 1.871 34.224 ( 0.658 1.752 0.000) 1.871 34.331 ( -0.597 1.330 -0.000) 1.458 34.331 ( 0.597 1.330 0.000) 1.458 34.832 ( -0.224 -3.847 0.000) 3.853 34.832 ( 0.224 -3.847 0.000) 3.853 35.136 ( -0.321 -3.854 -0.000) 3.867 35.136 ( 0.321 -3.854 0.000) 3.867 ======================= Grid point 130 (28/30) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 1.178 1.178 0.000) 1.666 1.633 ( -2.537 -2.537 0.000) 3.588 1.801 ( 5.558 5.558 0.000) 7.861 1.927 ( 5.412 5.412 0.000) 7.653 2.170 ( 1.720 1.720 0.000) 2.433 2.190 ( 7.028 7.028 -0.000) 9.940 2.230 ( -3.142 -3.142 -0.000) 4.443 2.237 ( 1.065 1.065 0.000) 1.506 2.382 ( -4.384 -4.384 -0.000) 6.199 2.548 ( -4.387 -4.387 0.000) 6.204 2.548 ( -1.820 -1.820 0.000) 2.574 2.571 ( -6.203 -6.203 -0.000) 8.772 2.838 ( 1.805 1.805 -0.000) 2.553 2.875 ( 3.381 3.381 0.000) 4.782 3.027 ( 0.549 0.549 0.000) 0.776 3.049 ( -0.234 -0.234 0.000) 0.331 3.068 ( -5.672 -5.672 0.000) 8.021 3.116 ( -5.293 -5.293 -0.000) 7.485 3.197 ( 2.107 2.107 -0.000) 2.979 3.364 ( -1.225 -1.225 -0.000) 1.733 3.461 ( 5.948 5.948 0.000) 8.412 3.514 ( 3.132 3.132 -0.000) 4.430 3.519 ( -0.187 -0.187 0.000) 0.265 3.526 ( 2.780 2.780 -0.000) 3.932 3.598 ( 0.877 0.877 -0.000) 1.240 3.649 ( -2.145 -2.145 0.000) 3.033 3.691 ( -1.788 -1.788 -0.000) 2.529 3.716 ( -0.253 -0.253 0.000) 0.357 3.743 ( -0.845 -0.845 0.000) 1.195 3.856 ( 4.377 4.377 0.000) 6.190 3.868 ( -4.200 -4.200 0.000) 5.939 3.945 ( 12.203 12.203 0.000) 17.258 4.016 ( 3.596 3.596 0.000) 5.085 4.047 ( 2.671 2.671 -0.000) 3.777 4.059 ( 7.156 7.156 0.000) 10.121 4.250 ( 8.491 8.491 0.000) 12.008 4.263 ( 5.021 5.021 0.000) 7.101 4.431 ( -0.660 -0.660 0.000) 0.933 4.498 ( 2.929 2.929 0.000) 4.143 4.520 ( 7.854 7.854 0.000) 11.107 4.579 ( 0.406 0.406 0.000) 0.575 4.739 ( 3.212 3.212 0.000) 4.543 4.764 ( 1.936 1.936 0.000) 2.738 4.771 ( 4.183 4.183 -0.000) 5.915 4.836 ( 0.431 0.431 0.000) 0.609 4.898 ( 2.944 2.944 0.000) 4.164 5.028 ( 2.897 2.897 0.000) 4.097 5.033 ( -0.237 -0.237 0.000) 0.335 5.039 ( 3.419 3.419 0.000) 4.835 5.081 ( 2.084 2.084 0.000) 2.947 5.215 ( 1.045 1.045 -0.000) 1.478 5.237 ( -3.351 -3.351 0.000) 4.740 5.809 ( 5.500 5.500 -0.000) 7.779 5.811 ( 7.785 7.785 0.000) 11.009 5.994 ( 3.348 3.348 0.000) 4.734 6.039 ( 5.303 5.303 -0.000) 7.500 6.396 ( -0.267 -0.267 0.000) 0.378 6.399 ( -0.633 -0.633 -0.000) 0.895 6.573 ( 2.065 2.065 -0.000) 2.920 6.581 ( -0.988 -0.988 0.000) 1.397 6.850 ( 2.058 2.058 0.000) 2.911 6.887 ( 1.069 1.069 0.000) 1.511 6.955 ( 3.060 3.060 0.000) 4.327 6.966 ( 3.565 3.565 -0.000) 5.041 6.993 ( -13.206 -13.206 0.000) 18.677 7.023 ( -11.505 -11.505 0.000) 16.270 7.298 ( -7.819 -7.819 -0.000) 11.058 7.312 ( -7.445 -7.445 0.000) 10.529 8.868 ( 1.385 1.385 -0.000) 1.959 8.869 ( -2.918 -2.918 0.000) 4.126 8.936 ( -5.701 -5.701 -0.000) 8.062 8.978 ( -5.943 -5.943 0.000) 8.405 9.082 ( -8.585 -8.585 0.000) 12.141 9.107 ( -6.234 -6.234 -0.000) 8.816 9.211 ( -1.847 -1.847 0.000) 2.611 9.256 ( -2.179 -2.179 0.000) 3.082 9.361 ( 0.991 0.991 0.000) 1.402 9.389 ( 0.394 0.394 0.000) 0.557 9.429 ( 2.371 2.371 0.000) 3.353 9.595 ( -2.315 -2.315 0.000) 3.274 12.658 ( 8.062 8.062 0.000) 11.402 12.700 ( 8.993 8.993 -0.000) 12.718 12.959 ( -3.229 -3.229 0.000) 4.566 13.049 ( -3.162 -3.162 0.000) 4.472 13.382 ( -2.891 -2.891 0.000) 4.089 13.396 ( -1.906 -1.906 0.000) 2.695 13.502 ( -2.527 -2.527 0.000) 3.573 13.517 ( -2.670 -2.670 0.000) 3.776 14.233 ( 0.379 0.379 0.000) 0.535 14.234 ( -0.082 -0.082 -0.000) 0.116 14.356 ( 2.063 2.063 0.000) 2.918 14.364 ( -3.595 -3.595 0.000) 5.084 14.369 ( -4.085 -4.085 0.000) 5.778 14.388 ( 1.111 1.111 0.000) 1.571 14.498 ( 1.133 1.133 0.000) 1.603 14.512 ( 0.648 0.648 0.000) 0.916 14.800 ( -0.676 -0.676 0.000) 0.956 14.847 ( 0.082 0.082 0.000) 0.117 14.925 ( -4.984 -4.984 0.000) 7.048 14.994 ( -4.494 -4.494 0.000) 6.356 15.590 ( 0.139 0.139 0.000) 0.197 15.605 ( -0.201 -0.201 0.000) 0.284 15.711 ( 2.433 2.433 0.000) 3.441 15.732 ( 1.500 1.500 0.000) 2.121 17.019 ( 1.245 1.245 0.000) 1.761 17.037 ( 0.495 0.495 0.000) 0.701 17.359 ( 0.367 0.367 0.000) 0.519 17.371 ( -0.131 -0.131 0.000) 0.185 17.820 ( -0.798 -0.798 0.000) 1.129 17.845 ( -1.832 -1.832 0.000) 2.591 18.258 ( 3.729 3.729 0.000) 5.273 18.344 ( 0.421 0.421 0.000) 0.595 19.799 ( 2.056 2.056 0.000) 2.907 19.843 ( 0.684 0.684 0.000) 0.967 20.265 ( 0.711 0.711 0.000) 1.005 20.267 ( 0.986 0.986 -0.000) 1.394 26.134 ( 4.366 4.366 0.000) 6.175 26.212 ( 1.433 1.433 0.000) 2.027 26.469 ( 7.714 7.714 0.000) 10.909 26.683 ( 0.117 0.117 0.000) 0.166 28.830 ( 1.076 1.076 0.000) 1.522 28.881 ( -0.737 -0.737 0.000) 1.042 29.054 ( 3.412 3.412 0.000) 4.825 29.115 ( 2.272 2.272 0.000) 3.213 29.129 ( -1.146 -1.146 0.000) 1.621 29.144 ( -0.545 -0.545 -0.000) 0.771 29.354 ( -1.944 -1.944 -0.000) 2.750 29.369 ( -2.424 -2.424 0.000) 3.428 30.204 ( 8.147 8.147 0.000) 11.522 30.256 ( 5.638 5.638 0.000) 7.973 30.378 ( 2.481 2.481 0.000) 3.509 30.522 ( 2.048 2.048 0.000) 2.897 30.968 ( 6.909 6.909 0.000) 9.770 31.621 ( 8.271 8.271 0.000) 11.697 31.634 ( -15.532 -15.532 -0.000) 21.966 31.976 ( -7.361 -7.361 0.000) 10.409 34.234 ( 2.207 2.207 0.000) 3.122 34.261 ( 1.793 1.793 0.000) 2.536 34.340 ( 1.357 1.357 -0.000) 1.919 34.364 ( 0.978 0.978 0.000) 1.383 34.729 ( -0.117 -0.117 -0.000) 0.166 34.734 ( -0.165 -0.165 0.000) 0.233 35.149 ( -8.696 -8.696 -0.000) 12.297 35.158 ( -8.755 -8.755 0.000) 12.382 ======================= Grid point 132 (29/30) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( -2.262 -0.576 0.000) 2.334 1.577 ( 2.262 -0.576 0.000) 2.334 1.927 ( -4.588 9.969 0.000) 10.974 1.927 ( 4.588 9.969 0.000) 10.974 2.153 ( -0.248 -4.827 0.000) 4.834 2.153 ( 0.248 -4.827 0.000) 4.834 2.274 ( -0.367 3.945 0.000) 3.962 2.274 ( 0.367 3.945 0.000) 3.962 2.447 ( -4.229 4.067 0.000) 5.867 2.447 ( 4.229 4.067 0.000) 5.867 2.508 ( -2.360 -11.538 -0.000) 11.777 2.508 ( 2.360 -11.538 0.000) 11.777 2.888 ( -3.541 3.254 0.000) 4.809 2.888 ( 3.541 3.254 0.000) 4.809 2.994 ( -4.482 -7.977 0.000) 9.150 2.994 ( 4.482 -7.977 0.000) 9.150 3.044 ( -0.919 -5.333 0.000) 5.412 3.044 ( 0.919 -5.333 -0.000) 5.412 3.305 ( -6.068 0.437 0.000) 6.083 3.305 ( 6.068 0.437 0.000) 6.083 3.469 ( -1.728 0.510 0.000) 1.802 3.469 ( 1.728 0.510 0.000) 1.802 3.548 ( -0.197 -0.869 0.000) 0.891 3.548 ( 0.197 -0.869 0.000) 0.891 3.642 ( -0.293 -0.136 0.000) 0.323 3.642 ( 0.293 -0.136 0.000) 0.323 3.712 ( -1.977 -1.821 0.000) 2.688 3.712 ( 1.977 -1.821 0.000) 2.688 3.759 ( -4.580 1.114 -0.000) 4.713 3.759 ( 4.580 1.114 0.000) 4.713 4.017 ( -5.713 8.848 0.000) 10.532 4.017 ( 5.713 8.848 0.000) 10.532 4.057 ( -1.150 5.664 0.000) 5.780 4.057 ( 1.150 5.664 0.000) 5.780 4.240 ( -5.487 10.027 0.000) 11.430 4.240 ( 5.487 10.027 0.000) 11.430 4.408 ( -2.452 1.573 0.000) 2.913 4.408 ( 2.452 1.573 0.000) 2.913 4.545 ( -2.355 3.097 0.000) 3.890 4.545 ( 2.355 3.097 0.000) 3.890 4.670 ( -6.674 6.495 0.000) 9.313 4.670 ( 6.674 6.495 0.000) 9.313 4.811 ( -0.140 1.487 0.000) 1.494 4.811 ( 0.140 1.487 0.000) 1.494 4.912 ( -2.653 4.532 0.000) 5.251 4.912 ( 2.653 4.532 0.000) 5.251 5.037 ( -1.959 -1.406 0.000) 2.411 5.037 ( 1.959 -1.406 0.000) 2.411 5.108 ( -0.813 -1.796 0.000) 1.972 5.108 ( 0.813 -1.796 -0.000) 1.972 5.180 ( -1.595 -2.178 0.000) 2.699 5.180 ( 1.595 -2.178 0.000) 2.699 5.968 ( -5.870 7.317 0.000) 9.381 5.968 ( 5.870 7.317 0.000) 9.381 6.015 ( -7.228 12.556 0.000) 14.488 6.015 ( 7.228 12.556 0.000) 14.488 6.521 ( -5.903 -1.721 0.000) 6.149 6.521 ( 5.903 -1.721 0.000) 6.149 6.607 ( -13.789 -7.636 0.000) 15.762 6.607 ( 13.789 -7.636 0.000) 15.762 6.715 ( -8.684 -3.094 0.000) 9.219 6.715 ( 8.684 -3.094 0.000) 9.219 6.889 ( -0.867 2.218 0.000) 2.381 6.889 ( 0.867 2.218 0.000) 2.381 7.071 ( -3.122 -2.629 0.000) 4.081 7.071 ( 3.122 -2.629 0.000) 4.081 7.125 ( -3.110 -0.803 0.000) 3.212 7.125 ( 3.110 -0.803 0.000) 3.212 8.845 ( -1.179 -4.640 0.000) 4.787 8.845 ( 1.179 -4.640 0.000) 4.787 8.931 ( -0.240 -8.888 -0.000) 8.892 8.931 ( 0.240 -8.888 0.000) 8.892 8.984 ( -3.172 -6.470 0.000) 7.206 8.984 ( 3.172 -6.470 0.000) 7.206 9.203 ( -1.711 2.847 0.000) 3.322 9.203 ( 1.711 2.847 0.000) 3.322 9.382 ( -0.690 0.942 0.000) 1.167 9.382 ( 0.690 0.942 0.000) 1.167 9.516 ( -4.626 -1.648 0.000) 4.910 9.516 ( 4.626 -1.648 0.000) 4.910 12.818 ( -4.793 3.120 0.000) 5.719 12.818 ( 4.793 3.120 0.000) 5.719 12.925 ( -6.313 4.660 0.000) 7.846 12.925 ( 6.313 4.660 0.000) 7.846 13.364 ( -0.873 -4.230 0.000) 4.320 13.364 ( 0.873 -4.230 -0.000) 4.320 13.479 ( -0.560 -3.082 0.000) 3.132 13.479 ( 0.560 -3.082 0.000) 3.132 14.256 ( -0.243 -2.782 0.000) 2.793 14.256 ( 0.243 -2.782 0.000) 2.793 14.306 ( -0.120 -1.394 0.000) 1.400 14.306 ( 0.120 -1.394 0.000) 1.400 14.390 ( -0.876 1.736 0.000) 1.945 14.390 ( 0.876 1.736 0.000) 1.945 14.516 ( -0.361 1.157 0.000) 1.212 14.516 ( 0.361 1.157 0.000) 1.212 14.829 ( -3.361 -5.151 0.000) 6.151 14.829 ( 3.361 -5.151 0.000) 6.151 14.896 ( -4.100 -5.877 0.000) 7.166 14.896 ( 4.100 -5.877 -0.000) 7.166 15.598 ( -0.461 0.633 0.000) 0.784 15.598 ( 0.461 0.633 0.000) 0.784 15.745 ( -0.488 1.792 0.000) 1.858 15.745 ( 0.488 1.792 0.000) 1.858 17.037 ( -0.458 1.084 0.000) 1.176 17.037 ( 0.458 1.084 0.000) 1.176 17.366 ( -0.280 0.305 0.000) 0.414 17.366 ( 0.280 0.305 0.000) 0.414 17.819 ( -0.614 -1.357 0.000) 1.489 17.819 ( 0.614 -1.357 0.000) 1.489 18.323 ( -2.220 2.903 0.000) 3.654 18.323 ( 2.220 2.903 0.000) 3.654 19.837 ( -1.247 1.738 0.000) 2.139 19.837 ( 1.247 1.738 0.000) 2.139 20.275 ( -0.165 1.888 0.000) 1.895 20.275 ( 0.165 1.888 0.000) 1.895 26.206 ( -2.048 2.589 0.000) 3.301 26.206 ( 2.048 2.589 0.000) 3.301 26.617 ( -5.641 3.740 0.000) 6.769 26.617 ( 5.641 3.740 0.000) 6.769 28.863 ( -1.417 -0.186 0.000) 1.430 28.863 ( 1.417 -0.186 0.000) 1.430 29.078 ( -1.047 4.296 0.000) 4.421 29.078 ( 1.047 4.296 0.000) 4.421 29.175 ( -0.230 -1.440 0.000) 1.458 29.175 ( 0.230 -1.440 0.000) 1.458 29.322 ( -0.393 -3.016 0.000) 3.042 29.322 ( 0.393 -3.016 0.000) 3.042 30.346 ( -0.539 6.649 -0.000) 6.671 30.346 ( 0.539 6.649 0.000) 6.671 30.419 ( -6.457 9.856 0.000) 11.782 30.419 ( 6.457 9.856 -0.000) 11.782 31.275 ( -17.708 -11.954 0.000) 21.365 31.275 ( 17.708 -11.954 -0.000) 21.365 31.801 ( -8.726 -1.629 0.000) 8.877 31.801 ( 8.726 -1.629 0.000) 8.877 34.272 ( -0.901 2.375 0.000) 2.540 34.272 ( 0.901 2.375 0.000) 2.540 34.366 ( -0.843 1.674 -0.000) 1.874 34.366 ( 0.843 1.674 0.000) 1.874 34.736 ( -0.178 -4.483 0.000) 4.487 34.736 ( 0.178 -4.483 0.000) 4.487 35.047 ( -0.319 -3.770 0.000) 3.783 35.047 ( 0.319 -3.770 0.000) 3.783 ======================= Grid point 152 (30/30) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 0.000 0.000 0.000) 0.000 1.570 ( 0.000 0.000 0.000) 0.000 2.060 ( 0.000 0.000 -0.000) 0.000 2.060 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.301 ( -0.000 -0.000 0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 2.888 ( 0.000 0.000 0.000) 0.000 2.888 ( 0.000 0.000 0.000) 0.000 2.921 ( 0.000 0.000 0.000) 0.000 2.921 ( 0.000 0.000 0.000) 0.000 2.989 ( 0.000 0.000 0.000) 0.000 2.989 ( 0.000 0.000 0.000) 0.000 3.341 ( -0.000 -0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.441 ( 0.000 0.000 0.000) 0.000 3.441 ( 0.000 0.000 0.000) 0.000 3.488 ( 0.000 0.000 -0.000) 0.000 3.488 ( 0.000 0.000 0.000) 0.000 3.681 ( 0.000 0.000 0.000) 0.000 3.681 ( 0.000 0.000 0.000) 0.000 3.686 ( -0.000 -0.000 0.000) 0.000 3.686 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 -0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 4.106 ( 0.000 0.000 0.000) 0.000 4.106 ( 0.000 0.000 0.000) 0.000 4.145 ( 0.000 0.000 0.000) 0.000 4.145 ( 0.000 0.000 0.000) 0.000 4.391 ( 0.000 0.000 0.000) 0.000 4.391 ( 0.000 0.000 -0.000) 0.000 4.414 ( 0.000 0.000 0.000) 0.000 4.414 ( 0.000 0.000 0.000) 0.000 4.585 ( 0.000 0.000 0.000) 0.000 4.585 ( 0.000 0.000 0.000) 0.000 4.742 ( 0.000 0.000 0.000) 0.000 4.742 ( 0.000 0.000 0.000) 0.000 4.828 ( 0.000 0.000 0.000) 0.000 4.828 ( 0.000 0.000 0.000) 0.000 4.964 ( 0.000 0.000 -0.000) 0.000 4.964 ( 0.000 0.000 0.000) 0.000 5.013 ( 0.000 0.000 0.000) 0.000 5.013 ( 0.000 0.000 0.000) 0.000 5.103 ( 0.000 0.000 -0.000) 0.000 5.103 ( 0.000 0.000 0.000) 0.000 5.129 ( 0.000 0.000 0.000) 0.000 5.129 ( -0.000 -0.000 0.000) 0.000 6.114 ( 0.000 0.000 0.000) 0.000 6.114 ( 0.000 0.000 0.000) 0.000 6.268 ( -0.000 -0.000 0.000) 0.000 6.268 ( 0.000 0.000 0.000) 0.000 6.455 ( 0.000 0.000 0.000) 0.000 6.455 ( 0.000 0.000 0.000) 0.000 6.459 ( 0.000 0.000 -0.000) 0.000 6.459 ( 0.000 0.000 -0.000) 0.000 6.662 ( 0.000 0.000 0.000) 0.000 6.662 ( 0.000 0.000 0.000) 0.000 6.915 ( 0.000 0.000 0.000) 0.000 6.915 ( 0.000 0.000 0.000) 0.000 7.020 ( -0.000 -0.000 0.000) 0.000 7.020 ( 0.000 0.000 0.000) 0.000 7.102 ( -0.000 -0.000 0.000) 0.000 7.102 ( 0.000 0.000 0.000) 0.000 8.782 ( 0.000 0.000 0.000) 0.000 8.782 ( 0.000 0.000 0.000) 0.000 8.823 ( 0.000 0.000 0.000) 0.000 8.823 ( 0.000 0.000 -0.000) 0.000 8.921 ( -0.000 -0.000 0.000) 0.000 8.921 ( 0.000 0.000 0.000) 0.000 9.244 ( -0.000 -0.000 0.000) 0.000 9.244 ( 0.000 0.000 0.000) 0.000 9.392 ( 0.000 0.000 -0.000) 0.000 9.392 ( 0.000 0.000 0.000) 0.000 9.488 ( 0.000 0.000 0.000) 0.000 9.488 ( 0.000 0.000 0.000) 0.000 12.858 ( 0.000 0.000 0.000) 0.000 12.858 ( 0.000 0.000 0.000) 0.000 12.985 ( -0.000 -0.000 0.000) 0.000 12.985 ( 0.000 0.000 0.000) 0.000 13.309 ( 0.000 0.000 -0.000) 0.000 13.309 ( 0.000 0.000 0.000) 0.000 13.442 ( 0.000 0.000 0.000) 0.000 13.442 ( 0.000 0.000 0.000) 0.000 14.226 ( 0.000 0.000 0.000) 0.000 14.226 ( 0.000 0.000 0.000) 0.000 14.292 ( 0.000 0.000 0.000) 0.000 14.292 ( 0.000 0.000 0.000) 0.000 14.410 ( 0.000 0.000 0.000) 0.000 14.410 ( 0.000 0.000 0.000) 0.000 14.530 ( 0.000 0.000 -0.000) 0.000 14.530 ( 0.000 0.000 0.000) 0.000 14.768 ( 0.000 0.000 0.000) 0.000 14.768 ( 0.000 0.000 0.000) 0.000 14.828 ( 0.000 0.000 0.000) 0.000 14.828 ( 0.000 0.000 -0.000) 0.000 15.605 ( 0.000 0.000 0.000) 0.000 15.605 ( 0.000 0.000 0.000) 0.000 15.767 ( 0.000 0.000 0.000) 0.000 15.767 ( 0.000 0.000 0.000) 0.000 17.050 ( 0.000 0.000 0.000) 0.000 17.050 ( 0.000 0.000 0.000) 0.000 17.370 ( 0.000 0.000 0.000) 0.000 17.370 ( 0.000 0.000 0.000) 0.000 17.804 ( 0.000 0.000 0.000) 0.000 17.804 ( 0.000 0.000 0.000) 0.000 18.354 ( 0.000 0.000 0.000) 0.000 18.354 ( 0.000 0.000 0.000) 0.000 19.856 ( 0.000 0.000 0.000) 0.000 19.856 ( 0.000 0.000 0.000) 0.000 20.297 ( 0.000 0.000 0.000) 0.000 20.297 ( 0.000 0.000 0.000) 0.000 26.235 ( 0.000 0.000 0.000) 0.000 26.235 ( 0.000 0.000 0.000) 0.000 26.657 ( 0.000 0.000 0.000) 0.000 26.657 ( 0.000 0.000 0.000) 0.000 28.864 ( 0.000 0.000 0.000) 0.000 28.864 ( 0.000 0.000 0.000) 0.000 29.136 ( 0.000 0.000 0.000) 0.000 29.136 ( 0.000 0.000 0.000) 0.000 29.167 ( 0.000 0.000 0.000) 0.000 29.167 ( 0.000 0.000 0.000) 0.000 29.269 ( -0.000 -0.000 0.000) 0.000 29.269 ( 0.000 0.000 0.000) 0.000 30.417 ( 0.000 0.000 0.000) 0.000 30.417 ( 0.000 0.000 0.000) 0.000 30.569 ( 0.000 0.000 -0.000) 0.000 30.569 ( 0.000 0.000 0.000) 0.000 31.111 ( -0.000 -0.000 -0.000) 0.000 31.111 ( 0.000 0.000 0.000) 0.000 31.778 ( 0.000 0.000 0.000) 0.000 31.778 ( 0.000 0.000 0.000) 0.000 34.302 ( 0.000 0.000 0.000) 0.000 34.302 ( 0.000 0.000 0.000) 0.000 34.387 ( 0.000 0.000 -0.000) 0.000 34.387 ( 0.000 0.000 0.000) 0.000 34.680 ( 0.000 0.000 0.000) 0.000 34.680 ( 0.000 0.000 0.000) 0.000 35.003 ( 0.000 0.000 0.000) 0.000 35.003 ( 0.000 0.000 0.000) 0.000 =================== 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 3/20736 10.0 274.530 274.530 141.459 -0.000 -0.000 0.000 3/20736 20.0 43.079 43.079 39.281 -0.000 -0.000 0.000 3/20736 30.0 16.459 16.459 13.211 0.000 -0.000 0.000 3/20736 40.0 9.074 9.074 6.739 0.000 -0.000 0.000 3/20736 50.0 6.074 6.074 4.319 0.000 -0.000 0.000 3/20736 60.0 4.539 4.539 3.144 0.000 -0.000 0.000 3/20736 70.0 3.629 3.629 2.471 0.000 -0.000 0.000 3/20736 80.0 3.032 3.032 2.039 0.000 -0.000 0.000 3/20736 90.0 2.613 2.613 1.740 0.000 -0.000 0.000 3/20736 100.0 2.303 2.303 1.522 0.000 -0.000 0.000 3/20736 110.0 2.064 2.064 1.355 0.000 -0.000 0.000 3/20736 120.0 1.875 1.875 1.224 0.000 -0.000 0.000 3/20736 130.0 1.721 1.721 1.118 0.000 -0.000 0.000 3/20736 140.0 1.593 1.593 1.031 0.000 -0.000 0.000 3/20736 150.0 1.484 1.484 0.958 0.000 -0.000 0.000 3/20736 160.0 1.392 1.392 0.896 0.000 -0.000 0.000 3/20736 170.0 1.311 1.311 0.842 0.000 -0.000 0.000 3/20736 180.0 1.240 1.240 0.795 0.000 -0.000 0.000 3/20736 190.0 1.178 1.178 0.754 0.000 -0.000 0.000 3/20736 200.0 1.122 1.122 0.718 0.000 -0.000 0.000 3/20736 210.0 1.072 1.072 0.685 0.000 -0.000 0.000 3/20736 220.0 1.027 1.027 0.656 0.000 -0.000 0.000 3/20736 230.0 0.986 0.986 0.630 0.000 -0.000 0.000 3/20736 240.0 0.948 0.948 0.605 0.000 -0.000 0.000 3/20736 250.0 0.914 0.914 0.583 0.000 -0.000 0.000 3/20736 260.0 0.882 0.882 0.563 0.000 -0.000 0.000 3/20736 270.0 0.853 0.853 0.545 0.000 -0.000 0.000 3/20736 280.0 0.826 0.826 0.527 0.000 -0.000 0.000 3/20736 290.0 0.801 0.801 0.511 0.000 -0.000 0.000 3/20736 300.0 0.777 0.777 0.496 0.000 -0.000 0.000 3/20736 310.0 0.756 0.756 0.483 0.000 -0.000 0.000 3/20736 320.0 0.735 0.735 0.470 0.000 -0.000 0.000 3/20736 330.0 0.716 0.716 0.457 0.000 -0.000 0.000 3/20736 340.0 0.697 0.697 0.446 0.000 -0.000 0.000 3/20736 350.0 0.680 0.680 0.435 0.000 -0.000 0.000 3/20736 360.0 0.664 0.664 0.425 0.000 -0.000 0.000 3/20736 370.0 0.648 0.648 0.415 0.000 -0.000 0.000 3/20736 380.0 0.634 0.634 0.406 0.000 -0.000 0.000 3/20736 390.0 0.620 0.620 0.397 0.000 -0.000 0.000 3/20736 400.0 0.606 0.606 0.389 0.000 -0.000 0.000 3/20736 410.0 0.594 0.594 0.381 0.000 -0.000 0.000 3/20736 420.0 0.581 0.581 0.373 0.000 -0.000 0.000 3/20736 430.0 0.570 0.570 0.366 0.000 -0.000 0.000 3/20736 440.0 0.559 0.559 0.359 0.000 -0.000 0.000 3/20736 450.0 0.548 0.548 0.352 0.000 -0.000 0.000 3/20736 460.0 0.538 0.538 0.346 0.000 -0.000 0.000 3/20736 470.0 0.528 0.528 0.339 0.000 -0.000 0.000 3/20736 480.0 0.518 0.518 0.333 0.000 -0.000 0.000 3/20736 490.0 0.509 0.509 0.328 0.000 -0.000 0.000 3/20736 500.0 0.500 0.500 0.322 0.000 -0.000 0.000 3/20736 510.0 0.492 0.492 0.317 0.000 -0.000 0.000 3/20736 520.0 0.484 0.484 0.312 0.000 -0.000 0.000 3/20736 530.0 0.476 0.476 0.307 0.000 -0.000 0.000 3/20736 540.0 0.468 0.468 0.302 0.000 -0.000 0.000 3/20736 550.0 0.461 0.461 0.297 0.000 -0.000 0.000 3/20736 560.0 0.453 0.453 0.292 0.000 -0.000 0.000 3/20736 570.0 0.446 0.446 0.288 0.000 -0.000 0.000 3/20736 580.0 0.440 0.440 0.284 0.000 -0.000 0.000 3/20736 590.0 0.433 0.433 0.280 0.000 -0.000 0.000 3/20736 600.0 0.427 0.427 0.276 0.000 -0.000 0.000 3/20736 610.0 0.420 0.420 0.272 0.000 -0.000 0.000 3/20736 620.0 0.414 0.414 0.268 0.000 -0.000 0.000 3/20736 630.0 0.409 0.409 0.264 0.000 -0.000 0.000 3/20736 640.0 0.403 0.403 0.260 0.000 -0.000 0.000 3/20736 650.0 0.397 0.397 0.257 0.000 -0.000 0.000 3/20736 660.0 0.392 0.392 0.254 0.000 -0.000 0.000 3/20736 670.0 0.387 0.387 0.250 0.000 -0.000 0.000 3/20736 680.0 0.382 0.382 0.247 0.000 -0.000 0.000 3/20736 690.0 0.377 0.377 0.244 0.000 -0.000 0.000 3/20736 700.0 0.372 0.372 0.241 0.000 -0.000 0.000 3/20736 710.0 0.367 0.367 0.238 0.000 -0.000 0.000 3/20736 720.0 0.363 0.363 0.235 0.000 -0.000 0.000 3/20736 730.0 0.358 0.358 0.232 0.000 -0.000 0.000 3/20736 740.0 0.354 0.354 0.229 0.000 -0.000 0.000 3/20736 750.0 0.349 0.349 0.226 0.000 -0.000 0.000 3/20736 760.0 0.345 0.345 0.224 0.000 -0.000 0.000 3/20736 770.0 0.341 0.341 0.221 0.000 -0.000 0.000 3/20736 780.0 0.337 0.337 0.219 0.000 -0.000 0.000 3/20736 790.0 0.333 0.333 0.216 0.000 -0.000 0.000 3/20736 800.0 0.329 0.329 0.214 0.000 -0.000 0.000 3/20736 810.0 0.326 0.326 0.211 0.000 -0.000 0.000 3/20736 820.0 0.322 0.322 0.209 0.000 -0.000 0.000 3/20736 830.0 0.318 0.318 0.207 0.000 -0.000 0.000 3/20736 840.0 0.315 0.315 0.204 0.000 -0.000 0.000 3/20736 850.0 0.312 0.312 0.202 0.000 -0.000 0.000 3/20736 860.0 0.308 0.308 0.200 0.000 -0.000 0.000 3/20736 870.0 0.305 0.305 0.198 0.000 -0.000 0.000 3/20736 880.0 0.302 0.302 0.196 0.000 -0.000 0.000 3/20736 890.0 0.299 0.299 0.194 0.000 -0.000 0.000 3/20736 900.0 0.296 0.296 0.192 0.000 -0.000 0.000 3/20736 910.0 0.293 0.293 0.190 0.000 -0.000 0.000 3/20736 920.0 0.290 0.290 0.188 0.000 -0.000 0.000 3/20736 930.0 0.287 0.287 0.186 0.000 -0.000 0.000 3/20736 940.0 0.284 0.284 0.184 0.000 -0.000 0.000 3/20736 950.0 0.281 0.281 0.183 0.000 -0.000 0.000 3/20736 960.0 0.278 0.278 0.181 0.000 -0.000 0.000 3/20736 970.0 0.276 0.276 0.179 0.000 -0.000 0.000 3/20736 980.0 0.273 0.273 0.177 0.000 -0.000 0.000 3/20736 990.0 0.270 0.270 0.176 0.000 -0.000 0.000 3/20736 1000.0 0.268 0.268 0.174 0.000 -0.000 0.000 3/20736 Thermal conductivity related properties were written into "kappa-m664.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:24:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|