----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:28:04]------------------------- Compiled with OpenMP support (max 32 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 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42m (121) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.374564314999999 4.374564314999999 4.291193725000000 b 4.374564314999999 -4.374564314999999 4.291193725000000 c 4.374564314999999 4.374564314999999 -4.291193725000000 Atomic positions (fractional): *1 F 0.66585864829997 0.24229640625524 0.00000000000000 18.998 2 F 0.33414135170003 0.33414135170003 0.57643775795526 18.998 3 F 0.75770359374476 0.75770359374476 0.42356224204474 18.998 4 F 0.24229640625524 0.66585864829997 0.00000000000000 18.998 *5 F 0.65040195688822 0.00130163224530 0.25368721697353 18.998 6 F 0.74761441527177 0.39671473991469 0.74631278302647 18.998 *7 F 0.00000000000000 0.23866090042650 0.23866090042650 18.998 8 F 0.23866090042650 0.00000000000000 0.23866090042650 18.998 9 F 0.76133909957350 0.00000000000000 0.76133909957350 18.998 10 F 0.00000000000000 0.76133909957350 0.76133909957350 18.998 *11 F 0.77511467908941 0.77511467908941 0.00000000000000 18.998 12 F 0.22488532091059 0.22488532091059 0.00000000000000 18.998 13 F 0.00130163224530 0.65040195688822 0.25368721697353 18.998 14 F 0.25238558472824 0.99869836775470 0.64910032464293 18.998 15 F 0.34959804311178 0.60328526008531 0.35089967535707 18.998 16 F 0.39671473991469 0.74761441527177 0.74631278302647 18.998 17 F 0.60328526008531 0.34959804311178 0.35089967535707 18.998 18 F 0.99869836775470 0.25238558472824 0.64910032464293 18.998 *19 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 20 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 *21 Th 0.37957754806776 0.00883463222697 0.00000000000000 232.038 22 Th 0.62042245193224 0.62042245193224 0.62925708415921 232.038 23 Th 0.99116536777303 0.99116536777303 0.37074291584079 232.038 24 Th 0.00883463222697 0.37957754806776 0.00000000000000 232.038 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.749128629999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.749128629999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.582387450000001 Atomic positions (fractional): *1 F 0.78821887897763 0.21178112102237 0.45407752727761 18.998 > 1 2 F 0.28821887897763 0.28821887897763 0.04592247272239 18.998 > 2 3 F 0.21178112102237 0.21178112102237 0.54592247272239 18.998 > 3 4 F 0.21178112102237 0.78821887897763 0.45407752727761 18.998 > 4 *5 F 0.30229344616530 0.95139377080823 0.69900818607999 18.998 > 5 6 F 0.69770655383470 0.04860622919177 0.69900818607999 18.998 > 6 *7 F 0.23866090042650 0.00000000000000 0.00000000000000 18.998 > 7 8 F 0.00000000000000 0.23866090042650 0.00000000000000 18.998 > 8 9 F 0.00000000000000 0.76133909957350 0.00000000000000 18.998 > 9 10 F 0.76133909957350 0.00000000000000 0.00000000000000 18.998 > 10 *11 F 0.00000000000000 0.00000000000000 0.77511467908941 18.998 > 11 12 F 0.00000000000000 0.00000000000000 0.22488532091059 18.998 > 12 13 F 0.95139377080823 0.30229344616530 0.69900818607999 18.998 > 13 14 F 0.19770655383470 0.45139377080823 0.80099181392001 18.998 > 14 15 F 0.80229344616530 0.54860622919177 0.80099181392001 18.998 > 15 16 F 0.04860622919177 0.69770655383470 0.69900818607999 18.998 > 16 17 F 0.54860622919177 0.80229344616530 0.80099181392001 18.998 > 17 18 F 0.45139377080823 0.19770655383470 0.80099181392001 18.998 > 18 19 F 0.28821887897763 0.71178112102237 0.95407752727761 18.998 > 1 20 F 0.78821887897763 0.78821887897763 0.54592247272239 18.998 > 2 21 F 0.71178112102237 0.71178112102237 0.04592247272239 18.998 > 3 22 F 0.71178112102237 0.28821887897763 0.95407752727761 18.998 > 4 23 F 0.80229344616530 0.45139377080823 0.19900818607999 18.998 > 5 24 F 0.19770655383470 0.54860622919177 0.19900818607999 18.998 > 6 25 F 0.73866090042650 0.50000000000000 0.50000000000000 18.998 > 7 26 F 0.50000000000000 0.73866090042650 0.50000000000000 18.998 > 8 27 F 0.50000000000000 0.26133909957350 0.50000000000000 18.998 > 9 28 F 0.26133909957350 0.50000000000000 0.50000000000000 18.998 > 10 29 F 0.50000000000000 0.50000000000000 0.27511467908941 18.998 > 11 30 F 0.50000000000000 0.50000000000000 0.72488532091059 18.998 > 12 31 F 0.45139377080823 0.80229344616530 0.19900818607999 18.998 > 13 32 F 0.69770655383470 0.95139377080823 0.30099181392001 18.998 > 14 33 F 0.30229344616530 0.04860622919177 0.30099181392001 18.998 > 15 34 F 0.54860622919177 0.19770655383470 0.19900818607999 18.998 > 16 35 F 0.04860622919177 0.30229344616530 0.30099181392001 18.998 > 17 36 F 0.95139377080823 0.69770655383470 0.30099181392001 18.998 > 18 *37 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 19 38 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 20 39 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 19 40 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 20 *41 Th 0.81462854207961 0.18537145792039 0.19420609014736 232.038 > 21 42 Th 0.31462854207961 0.31462854207961 0.30579390985264 232.038 > 22 43 Th 0.18537145792039 0.18537145792039 0.80579390985264 232.038 > 23 44 Th 0.18537145792039 0.81462854207961 0.19420609014736 232.038 > 24 45 Th 0.31462854207961 0.68537145792039 0.69420609014736 232.038 > 21 46 Th 0.81462854207961 0.81462854207961 0.80579390985264 232.038 > 22 47 Th 0.68537145792039 0.68537145792039 0.30579390985264 232.038 > 23 48 Th 0.68537145792039 0.31462854207961 0.69420609014736 232.038 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.749128629999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.749128629999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.164774900000001 Atomic positions (fractional): *1 F 0.78821887897763 0.21178112102237 0.22703876363880 18.998 > 1 2 F 0.78821887897763 0.21178112102237 0.72703876363880 18.998 > 1 3 F 0.28821887897763 0.28821887897763 0.02296123636120 18.998 > 2 4 F 0.28821887897763 0.28821887897763 0.52296123636120 18.998 > 2 5 F 0.21178112102237 0.21178112102237 0.27296123636120 18.998 > 3 6 F 0.21178112102237 0.21178112102237 0.77296123636120 18.998 > 3 7 F 0.21178112102237 0.78821887897763 0.22703876363880 18.998 > 4 8 F 0.21178112102237 0.78821887897763 0.72703876363880 18.998 > 4 *9 F 0.30229344616530 0.95139377080823 0.34950409304000 18.998 > 5 10 F 0.30229344616530 0.95139377080823 0.84950409304000 18.998 > 5 11 F 0.69770655383470 0.04860622919177 0.34950409304000 18.998 > 6 12 F 0.69770655383470 0.04860622919177 0.84950409304000 18.998 > 6 *13 F 0.23866090042650 0.00000000000000 0.00000000000000 18.998 > 7 14 F 0.23866090042650 0.00000000000000 0.50000000000000 18.998 > 7 15 F 0.00000000000000 0.23866090042650 0.00000000000000 18.998 > 8 16 F 0.00000000000000 0.23866090042650 0.50000000000000 18.998 > 8 17 F 0.00000000000000 0.76133909957350 0.00000000000000 18.998 > 9 18 F 0.00000000000000 0.76133909957350 0.50000000000000 18.998 > 9 19 F 0.76133909957350 0.00000000000000 0.00000000000000 18.998 > 10 20 F 0.76133909957350 0.00000000000000 0.50000000000000 18.998 > 10 *21 F 0.00000000000000 0.00000000000000 0.38755733954471 18.998 > 11 22 F 0.00000000000000 0.00000000000000 0.88755733954471 18.998 > 11 23 F 0.00000000000000 0.00000000000000 0.11244266045529 18.998 > 12 24 F 0.00000000000000 0.00000000000000 0.61244266045529 18.998 > 12 25 F 0.95139377080823 0.30229344616530 0.34950409304000 18.998 > 13 26 F 0.95139377080823 0.30229344616530 0.84950409304000 18.998 > 13 27 F 0.19770655383470 0.45139377080823 0.40049590696000 18.998 > 14 28 F 0.19770655383470 0.45139377080823 0.90049590696000 18.998 > 14 29 F 0.80229344616530 0.54860622919177 0.40049590696000 18.998 > 15 30 F 0.80229344616530 0.54860622919177 0.90049590696000 18.998 > 15 31 F 0.04860622919177 0.69770655383470 0.34950409304000 18.998 > 16 32 F 0.04860622919177 0.69770655383470 0.84950409304000 18.998 > 16 33 F 0.54860622919177 0.80229344616530 0.40049590696000 18.998 > 17 34 F 0.54860622919177 0.80229344616530 0.90049590696000 18.998 > 17 35 F 0.45139377080823 0.19770655383470 0.40049590696000 18.998 > 18 36 F 0.45139377080823 0.19770655383470 0.90049590696000 18.998 > 18 37 F 0.28821887897763 0.71178112102237 0.47703876363880 18.998 > 1 38 F 0.28821887897763 0.71178112102237 0.97703876363880 18.998 > 1 39 F 0.78821887897763 0.78821887897763 0.27296123636120 18.998 > 2 40 F 0.78821887897763 0.78821887897763 0.77296123636120 18.998 > 2 41 F 0.71178112102237 0.71178112102237 0.02296123636120 18.998 > 3 42 F 0.71178112102237 0.71178112102237 0.52296123636120 18.998 > 3 43 F 0.71178112102237 0.28821887897763 0.47703876363880 18.998 > 4 44 F 0.71178112102237 0.28821887897763 0.97703876363880 18.998 > 4 45 F 0.80229344616530 0.45139377080823 0.09950409304000 18.998 > 5 46 F 0.80229344616530 0.45139377080823 0.59950409304000 18.998 > 5 47 F 0.19770655383470 0.54860622919177 0.09950409304000 18.998 > 6 48 F 0.19770655383470 0.54860622919177 0.59950409304000 18.998 > 6 49 F 0.73866090042650 0.50000000000000 0.25000000000000 18.998 > 7 50 F 0.73866090042650 0.50000000000000 0.75000000000000 18.998 > 7 51 F 0.50000000000000 0.73866090042650 0.25000000000000 18.998 > 8 52 F 0.50000000000000 0.73866090042650 0.75000000000000 18.998 > 8 53 F 0.50000000000000 0.26133909957350 0.25000000000000 18.998 > 9 54 F 0.50000000000000 0.26133909957350 0.75000000000000 18.998 > 9 55 F 0.26133909957350 0.50000000000000 0.25000000000000 18.998 > 10 56 F 0.26133909957350 0.50000000000000 0.75000000000000 18.998 > 10 57 F 0.50000000000000 0.50000000000000 0.13755733954471 18.998 > 11 58 F 0.50000000000000 0.50000000000000 0.63755733954471 18.998 > 11 59 F 0.50000000000000 0.50000000000000 0.36244266045529 18.998 > 12 60 F 0.50000000000000 0.50000000000000 0.86244266045529 18.998 > 12 61 F 0.45139377080823 0.80229344616530 0.09950409304000 18.998 > 13 62 F 0.45139377080823 0.80229344616530 0.59950409304000 18.998 > 13 63 F 0.69770655383470 0.95139377080823 0.15049590696000 18.998 > 14 64 F 0.69770655383470 0.95139377080823 0.65049590696000 18.998 > 14 65 F 0.30229344616530 0.04860622919177 0.15049590696000 18.998 > 15 66 F 0.30229344616530 0.04860622919177 0.65049590696000 18.998 > 15 67 F 0.54860622919177 0.19770655383470 0.09950409304000 18.998 > 16 68 F 0.54860622919177 0.19770655383470 0.59950409304000 18.998 > 16 69 F 0.04860622919177 0.30229344616530 0.15049590696000 18.998 > 17 70 F 0.04860622919177 0.30229344616530 0.65049590696000 18.998 > 17 71 F 0.95139377080823 0.69770655383470 0.15049590696000 18.998 > 18 72 F 0.95139377080823 0.69770655383470 0.65049590696000 18.998 > 18 *73 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 19 74 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 19 75 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 20 76 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 20 77 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 19 78 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 19 79 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 20 80 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 20 *81 Th 0.81462854207961 0.18537145792039 0.09710304507368 232.038 > 21 82 Th 0.81462854207961 0.18537145792039 0.59710304507368 232.038 > 21 83 Th 0.31462854207961 0.31462854207961 0.15289695492632 232.038 > 22 84 Th 0.31462854207961 0.31462854207961 0.65289695492632 232.038 > 22 85 Th 0.18537145792039 0.18537145792039 0.40289695492632 232.038 > 23 86 Th 0.18537145792039 0.18537145792039 0.90289695492632 232.038 > 23 87 Th 0.18537145792039 0.81462854207961 0.09710304507368 232.038 > 24 88 Th 0.18537145792039 0.81462854207961 0.59710304507368 232.038 > 24 89 Th 0.31462854207961 0.68537145792039 0.34710304507368 232.038 > 21 90 Th 0.31462854207961 0.68537145792039 0.84710304507368 232.038 > 21 91 Th 0.81462854207961 0.81462854207961 0.40289695492632 232.038 > 22 92 Th 0.81462854207961 0.81462854207961 0.90289695492632 232.038 > 22 93 Th 0.68537145792039 0.68537145792039 0.15289695492632 232.038 > 23 94 Th 0.68537145792039 0.68537145792039 0.65289695492632 232.038 > 23 95 Th 0.68537145792039 0.31462854207961 0.34710304507368 232.038 > 24 96 Th 0.68537145792039 0.31462854207961 0.84710304507368 232.038 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7103478 0.0000000 0.0000000 0.0000000 2.7103478 0.0000000 0.0000000 0.0000000 2.7107517 -------------------------- Born effective charges -------------------------- 1 F -0.8076788 0.1069951 0.5190754 0.1069951 -0.8076788 -0.5190754 0.4419067 -0.4419067 -2.6101447 2 F -0.8076788 -0.1069951 -0.5190754 -0.1069951 -0.8076788 -0.5190754 -0.4419067 -0.4419067 -2.6101447 3 F -0.8076788 -0.1069951 0.5190754 -0.1069951 -0.8076788 0.5190754 0.4419067 0.4419067 -2.6101447 4 F -0.8076788 0.1069951 -0.5190754 0.1069951 -0.8076788 0.5190754 -0.4419067 0.4419067 -2.6101447 5 F -0.8652695 0.3986830 0.1582620 0.3400862 -2.4142573 -0.2832066 0.1725764 -0.3877103 -0.8428885 6 F -0.8652695 0.3986830 -0.1582620 0.3400862 -2.4142573 0.2832066 -0.1725764 0.3877103 -0.8428885 7 F -0.7635275 0.0000000 0.0000000 0.0000000 -1.6271322 0.9118650 0.0000000 0.8578856 -1.6574312 8 F -1.6271322 0.0000000 0.9118650 0.0000000 -0.7635275 -0.0000000 0.8578856 -0.0000000 -1.6574312 9 F -1.6271322 0.0000000 -0.9118650 0.0000000 -0.7635275 -0.0000000 -0.8578856 -0.0000000 -1.6574312 10 F -0.7635275 0.0000000 0.0000000 0.0000000 -1.6271322 -0.9118650 0.0000000 -0.8578856 -1.6574312 11 F -1.8023483 -1.1005301 0.0000000 -1.1005301 -1.8023483 -0.0000000 0.0000000 -0.0000000 -0.5845472 12 F -1.8023483 1.1005301 0.0000000 1.1005301 -1.8023483 -0.0000000 0.0000000 -0.0000000 -0.5845472 13 F -2.4142573 0.3400862 -0.2832066 0.3986830 -0.8652695 0.1582620 -0.3877103 0.1725764 -0.8428885 14 F -0.8652695 -0.3986830 0.1582620 -0.3400862 -2.4142573 0.2832066 0.1725764 0.3877103 -0.8428885 15 F -0.8652695 -0.3986830 -0.1582620 -0.3400862 -2.4142573 -0.2832066 -0.1725764 -0.3877103 -0.8428885 16 F -2.4142573 0.3400862 0.2832066 0.3986830 -0.8652695 -0.1582620 0.3877103 -0.1725764 -0.8428885 17 F -2.4142573 -0.3400862 -0.2832066 -0.3986830 -0.8652695 -0.1582620 -0.3877103 -0.1725764 -0.8428885 18 F -2.4142573 -0.3400862 0.2832066 -0.3986830 -0.8652695 0.1582620 0.3877103 0.1725764 -0.8428885 19 Na 1.1696587 0.0000000 0.0000000 0.0000000 1.1090092 -0.0000000 0.0000000 -0.0000000 1.1224393 20 Na 1.1090092 0.0000000 0.0000000 0.0000000 1.1696587 -0.0000000 0.0000000 -0.0000000 1.1224393 21 Th 5.6140426 -0.0893572 -0.1727302 -0.0893572 5.6140426 0.1727302 -0.1606739 0.1606739 5.6844069 22 Th 5.6140426 0.0893572 0.1727302 0.0893572 5.6140426 0.1727302 0.1606739 0.1606739 5.6844069 23 Th 5.6140426 0.0893572 -0.1727302 0.0893572 5.6140426 -0.1727302 -0.1606739 -0.1606739 5.6844069 24 Th 5.6140426 -0.0893572 0.1727302 -0.0893572 5.6140426 -0.1727302 0.1606739 -0.1606739 5.6844069 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 13536/13536 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1392 Number of blocks in projector: 1392 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: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 240 eigenvectors found. (2) Block: 500 / 560 (2) 240 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 550 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 340 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 296 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 196 Use standard eigh solver. Tree of FC basis block matrices: - (1392, 1362), data: False |-- (196, 190), data: True |-- (296, 291), data: True |-- (340, 331), data: True |-- (560, 550), data: False |-- (560, 550), data: False |-- (560, 18), data: (560, 28) @ (28, 18) |-- (60, 52), data: True |-- (250, 240), data: True |-- (250, 240), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 400 - Time: 0.323 Solver_block: 200 / 400 - Time: 0.306 Solver_block: 300 / 400 - Time: 0.305 Solver_block: 400 / 400 - Time: 0.306 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.262 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 13536/13536 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1392 Number of blocks in projector: 1392 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: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 240 eigenvectors found. (2) Block: 500 / 560 (2) 240 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 550 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 340 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 296 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 196 Use standard eigh solver. Tree of FC basis block matrices: - (1392, 1362), data: False |-- (196, 190), data: True |-- (296, 291), data: True |-- (340, 331), data: True |-- (560, 550), data: False |-- (560, 550), data: False |-- (560, 18), data: (560, 28) @ (28, 18) |-- (60, 52), data: True |-- (250, 240), data: True |-- (250, 240), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:28:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:28:22]------------------------- Compiled with OpenMP support (max 32 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 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42m (121) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.374564314999999 4.374564314999999 4.291193725000000 b 4.374564314999999 -4.374564314999999 4.291193725000000 c 4.374564314999999 4.374564314999999 -4.291193725000000 Atomic positions (fractional): 1 F 0.66585864829997 0.24229640625524 0.00000000000000 18.998 2 F 0.33414135170003 0.33414135170003 0.57643775795526 18.998 3 F 0.75770359374476 0.75770359374476 0.42356224204474 18.998 4 F 0.24229640625524 0.66585864829997 0.00000000000000 18.998 5 F 0.65040195688822 0.00130163224530 0.25368721697353 18.998 6 F 0.74761441527177 0.39671473991469 0.74631278302647 18.998 7 F 0.00000000000000 0.23866090042650 0.23866090042650 18.998 8 F 0.23866090042650 0.00000000000000 0.23866090042650 18.998 9 F 0.76133909957350 0.00000000000000 0.76133909957350 18.998 10 F 0.00000000000000 0.76133909957350 0.76133909957350 18.998 11 F 0.77511467908941 0.77511467908941 0.00000000000000 18.998 12 F 0.22488532091059 0.22488532091059 0.00000000000000 18.998 13 F 0.00130163224530 0.65040195688822 0.25368721697353 18.998 14 F 0.25238558472824 0.99869836775470 0.64910032464293 18.998 15 F 0.34959804311178 0.60328526008531 0.35089967535707 18.998 16 F 0.39671473991469 0.74761441527177 0.74631278302647 18.998 17 F 0.60328526008531 0.34959804311178 0.35089967535707 18.998 18 F 0.99869836775470 0.25238558472824 0.64910032464293 18.998 19 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 20 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 21 Th 0.37957754806776 0.00883463222697 0.00000000000000 232.038 22 Th 0.62042245193224 0.62042245193224 0.62925708415921 232.038 23 Th 0.99116536777303 0.99116536777303 0.37074291584079 232.038 24 Th 0.00883463222697 0.37957754806776 0.00000000000000 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.749128629999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.749128629999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.164774900000001 Atomic positions (fractional): 1 F 0.78821887897763 0.21178112102237 0.22703876363880 18.998 > 1 2 F 0.78821887897763 0.21178112102237 0.72703876363880 18.998 > 1 3 F 0.28821887897763 0.28821887897763 0.02296123636120 18.998 > 3 4 F 0.28821887897763 0.28821887897763 0.52296123636120 18.998 > 3 5 F 0.21178112102237 0.21178112102237 0.27296123636120 18.998 > 5 6 F 0.21178112102237 0.21178112102237 0.77296123636120 18.998 > 5 7 F 0.21178112102237 0.78821887897763 0.22703876363880 18.998 > 7 8 F 0.21178112102237 0.78821887897763 0.72703876363880 18.998 > 7 9 F 0.30229344616530 0.95139377080823 0.34950409304000 18.998 > 9 10 F 0.30229344616530 0.95139377080823 0.84950409304000 18.998 > 9 11 F 0.69770655383470 0.04860622919177 0.34950409304000 18.998 > 11 12 F 0.69770655383470 0.04860622919177 0.84950409304000 18.998 > 11 13 F 0.23866090042650 0.00000000000000 0.00000000000000 18.998 > 13 14 F 0.23866090042650 0.00000000000000 0.50000000000000 18.998 > 13 15 F 0.00000000000000 0.23866090042650 0.00000000000000 18.998 > 15 16 F 0.00000000000000 0.23866090042650 0.50000000000000 18.998 > 15 17 F 0.00000000000000 0.76133909957350 0.00000000000000 18.998 > 17 18 F 0.00000000000000 0.76133909957350 0.50000000000000 18.998 > 17 19 F 0.76133909957350 0.00000000000000 0.00000000000000 18.998 > 19 20 F 0.76133909957350 0.00000000000000 0.50000000000000 18.998 > 19 21 F 0.00000000000000 0.00000000000000 0.38755733954471 18.998 > 21 22 F 0.00000000000000 0.00000000000000 0.88755733954471 18.998 > 21 23 F 0.00000000000000 0.00000000000000 0.11244266045529 18.998 > 23 24 F 0.00000000000000 0.00000000000000 0.61244266045529 18.998 > 23 25 F 0.95139377080823 0.30229344616530 0.34950409304000 18.998 > 25 26 F 0.95139377080823 0.30229344616530 0.84950409304000 18.998 > 25 27 F 0.19770655383470 0.45139377080823 0.40049590696000 18.998 > 27 28 F 0.19770655383470 0.45139377080823 0.90049590696000 18.998 > 27 29 F 0.80229344616530 0.54860622919177 0.40049590696000 18.998 > 29 30 F 0.80229344616530 0.54860622919177 0.90049590696000 18.998 > 29 31 F 0.04860622919177 0.69770655383470 0.34950409304000 18.998 > 31 32 F 0.04860622919177 0.69770655383470 0.84950409304000 18.998 > 31 33 F 0.54860622919177 0.80229344616530 0.40049590696000 18.998 > 33 34 F 0.54860622919177 0.80229344616530 0.90049590696000 18.998 > 33 35 F 0.45139377080823 0.19770655383470 0.40049590696000 18.998 > 35 36 F 0.45139377080823 0.19770655383470 0.90049590696000 18.998 > 35 37 F 0.28821887897763 0.71178112102237 0.47703876363880 18.998 > 1 38 F 0.28821887897763 0.71178112102237 0.97703876363880 18.998 > 1 39 F 0.78821887897763 0.78821887897763 0.27296123636120 18.998 > 3 40 F 0.78821887897763 0.78821887897763 0.77296123636120 18.998 > 3 41 F 0.71178112102237 0.71178112102237 0.02296123636120 18.998 > 5 42 F 0.71178112102237 0.71178112102237 0.52296123636120 18.998 > 5 43 F 0.71178112102237 0.28821887897763 0.47703876363880 18.998 > 7 44 F 0.71178112102237 0.28821887897763 0.97703876363880 18.998 > 7 45 F 0.80229344616530 0.45139377080823 0.09950409304000 18.998 > 9 46 F 0.80229344616530 0.45139377080823 0.59950409304000 18.998 > 9 47 F 0.19770655383470 0.54860622919177 0.09950409304000 18.998 > 11 48 F 0.19770655383470 0.54860622919177 0.59950409304000 18.998 > 11 49 F 0.73866090042650 0.50000000000000 0.25000000000000 18.998 > 13 50 F 0.73866090042650 0.50000000000000 0.75000000000000 18.998 > 13 51 F 0.50000000000000 0.73866090042650 0.25000000000000 18.998 > 15 52 F 0.50000000000000 0.73866090042650 0.75000000000000 18.998 > 15 53 F 0.50000000000000 0.26133909957350 0.25000000000000 18.998 > 17 54 F 0.50000000000000 0.26133909957350 0.75000000000000 18.998 > 17 55 F 0.26133909957350 0.50000000000000 0.25000000000000 18.998 > 19 56 F 0.26133909957350 0.50000000000000 0.75000000000000 18.998 > 19 57 F 0.50000000000000 0.50000000000000 0.13755733954471 18.998 > 21 58 F 0.50000000000000 0.50000000000000 0.63755733954471 18.998 > 21 59 F 0.50000000000000 0.50000000000000 0.36244266045529 18.998 > 23 60 F 0.50000000000000 0.50000000000000 0.86244266045529 18.998 > 23 61 F 0.45139377080823 0.80229344616530 0.09950409304000 18.998 > 25 62 F 0.45139377080823 0.80229344616530 0.59950409304000 18.998 > 25 63 F 0.69770655383470 0.95139377080823 0.15049590696000 18.998 > 27 64 F 0.69770655383470 0.95139377080823 0.65049590696000 18.998 > 27 65 F 0.30229344616530 0.04860622919177 0.15049590696000 18.998 > 29 66 F 0.30229344616530 0.04860622919177 0.65049590696000 18.998 > 29 67 F 0.54860622919177 0.19770655383470 0.09950409304000 18.998 > 31 68 F 0.54860622919177 0.19770655383470 0.59950409304000 18.998 > 31 69 F 0.04860622919177 0.30229344616530 0.15049590696000 18.998 > 33 70 F 0.04860622919177 0.30229344616530 0.65049590696000 18.998 > 33 71 F 0.95139377080823 0.69770655383470 0.15049590696000 18.998 > 35 72 F 0.95139377080823 0.69770655383470 0.65049590696000 18.998 > 35 73 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 73 74 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 73 75 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 75 76 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 75 77 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 73 78 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 73 79 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 75 80 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 75 81 Th 0.81462854207961 0.18537145792039 0.09710304507368 232.038 > 81 82 Th 0.81462854207961 0.18537145792039 0.59710304507368 232.038 > 81 83 Th 0.31462854207961 0.31462854207961 0.15289695492632 232.038 > 83 84 Th 0.31462854207961 0.31462854207961 0.65289695492632 232.038 > 83 85 Th 0.18537145792039 0.18537145792039 0.40289695492632 232.038 > 85 86 Th 0.18537145792039 0.18537145792039 0.90289695492632 232.038 > 85 87 Th 0.18537145792039 0.81462854207961 0.09710304507368 232.038 > 87 88 Th 0.18537145792039 0.81462854207961 0.59710304507368 232.038 > 87 89 Th 0.31462854207961 0.68537145792039 0.34710304507368 232.038 > 81 90 Th 0.31462854207961 0.68537145792039 0.84710304507368 232.038 > 81 91 Th 0.81462854207961 0.81462854207961 0.40289695492632 232.038 > 83 92 Th 0.81462854207961 0.81462854207961 0.90289695492632 232.038 > 83 93 Th 0.68537145792039 0.68537145792039 0.15289695492632 232.038 > 85 94 Th 0.68537145792039 0.68537145792039 0.65289695492632 232.038 > 85 95 Th 0.68537145792039 0.31462854207961 0.34710304507368 232.038 > 87 96 Th 0.68537145792039 0.31462854207961 0.84710304507368 232.038 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7103478 0.0000000 0.0000000 0.0000000 2.7103478 0.0000000 0.0000000 0.0000000 2.7107517 -------------------------- Born effective charges -------------------------- 1 F -0.8076788 0.1069951 0.5190754 0.1069951 -0.8076788 -0.5190754 0.4419067 -0.4419067 -2.6101447 2 F -0.8076788 -0.1069951 -0.5190754 -0.1069951 -0.8076788 -0.5190754 -0.4419067 -0.4419067 -2.6101447 3 F -0.8076788 -0.1069951 0.5190754 -0.1069951 -0.8076788 0.5190754 0.4419067 0.4419067 -2.6101447 4 F -0.8076788 0.1069951 -0.5190754 0.1069951 -0.8076788 0.5190754 -0.4419067 0.4419067 -2.6101447 5 F -0.8652695 0.3986830 0.1582620 0.3400862 -2.4142573 -0.2832066 0.1725764 -0.3877103 -0.8428885 6 F -0.8652695 0.3986830 -0.1582620 0.3400862 -2.4142573 0.2832066 -0.1725764 0.3877103 -0.8428885 7 F -0.7635275 0.0000000 0.0000000 0.0000000 -1.6271322 0.9118650 0.0000000 0.8578856 -1.6574312 8 F -1.6271322 0.0000000 0.9118650 0.0000000 -0.7635275 -0.0000000 0.8578856 -0.0000000 -1.6574312 9 F -1.6271322 0.0000000 -0.9118650 0.0000000 -0.7635275 -0.0000000 -0.8578856 -0.0000000 -1.6574312 10 F -0.7635275 0.0000000 0.0000000 0.0000000 -1.6271322 -0.9118650 0.0000000 -0.8578856 -1.6574312 11 F -1.8023483 -1.1005301 0.0000000 -1.1005301 -1.8023483 -0.0000000 0.0000000 -0.0000000 -0.5845472 12 F -1.8023483 1.1005301 0.0000000 1.1005301 -1.8023483 -0.0000000 0.0000000 -0.0000000 -0.5845472 13 F -2.4142573 0.3400862 -0.2832066 0.3986830 -0.8652695 0.1582620 -0.3877103 0.1725764 -0.8428885 14 F -0.8652695 -0.3986830 0.1582620 -0.3400862 -2.4142573 0.2832066 0.1725764 0.3877103 -0.8428885 15 F -0.8652695 -0.3986830 -0.1582620 -0.3400862 -2.4142573 -0.2832066 -0.1725764 -0.3877103 -0.8428885 16 F -2.4142573 0.3400862 0.2832066 0.3986830 -0.8652695 -0.1582620 0.3877103 -0.1725764 -0.8428885 17 F -2.4142573 -0.3400862 -0.2832066 -0.3986830 -0.8652695 -0.1582620 -0.3877103 -0.1725764 -0.8428885 18 F -2.4142573 -0.3400862 0.2832066 -0.3986830 -0.8652695 0.1582620 0.3877103 0.1725764 -0.8428885 19 Na 1.1696587 0.0000000 0.0000000 0.0000000 1.1090092 -0.0000000 0.0000000 -0.0000000 1.1224393 20 Na 1.1090092 0.0000000 0.0000000 0.0000000 1.1696587 -0.0000000 0.0000000 -0.0000000 1.1224393 21 Th 5.6140426 -0.0893572 -0.1727302 -0.0893572 5.6140426 0.1727302 -0.1606739 0.1606739 5.6844069 22 Th 5.6140426 0.0893572 0.1727302 0.0893572 5.6140426 0.1727302 0.1606739 0.1606739 5.6844069 23 Th 5.6140426 0.0893572 -0.1727302 0.0893572 5.6140426 -0.1727302 -0.1606739 -0.1606739 5.6844069 24 Th 5.6140426 -0.0893572 0.1727302 -0.0893572 5.6140426 -0.1727302 0.1606739 -0.1606739 5.6844069 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, 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: -0.00000001 (yyz) -0.00000001 (yyz) -0.00000001 (yzy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:28:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:28:39]------------------------- Compiled with OpenMP support (max 32 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 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42m (121) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.374564314999999 4.374564314999999 4.291193725000000 b 4.374564314999999 -4.374564314999999 4.291193725000000 c 4.374564314999999 4.374564314999999 -4.291193725000000 Atomic positions (fractional): 1 F 0.66585864829997 0.24229640625524 0.00000000000000 18.998 2 F 0.33414135170003 0.33414135170003 0.57643775795526 18.998 3 F 0.75770359374476 0.75770359374476 0.42356224204474 18.998 4 F 0.24229640625524 0.66585864829997 0.00000000000000 18.998 5 F 0.65040195688822 0.00130163224530 0.25368721697353 18.998 6 F 0.74761441527177 0.39671473991469 0.74631278302647 18.998 7 F 0.00000000000000 0.23866090042650 0.23866090042650 18.998 8 F 0.23866090042650 0.00000000000000 0.23866090042650 18.998 9 F 0.76133909957350 0.00000000000000 0.76133909957350 18.998 10 F 0.00000000000000 0.76133909957350 0.76133909957350 18.998 11 F 0.77511467908941 0.77511467908941 0.00000000000000 18.998 12 F 0.22488532091059 0.22488532091059 0.00000000000000 18.998 13 F 0.00130163224530 0.65040195688822 0.25368721697353 18.998 14 F 0.25238558472824 0.99869836775470 0.64910032464293 18.998 15 F 0.34959804311178 0.60328526008531 0.35089967535707 18.998 16 F 0.39671473991469 0.74761441527177 0.74631278302647 18.998 17 F 0.60328526008531 0.34959804311178 0.35089967535707 18.998 18 F 0.99869836775470 0.25238558472824 0.64910032464293 18.998 19 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 20 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 21 Th 0.37957754806776 0.00883463222697 0.00000000000000 232.038 22 Th 0.62042245193224 0.62042245193224 0.62925708415921 232.038 23 Th 0.99116536777303 0.99116536777303 0.37074291584079 232.038 24 Th 0.00883463222697 0.37957754806776 0.00000000000000 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.749128629999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.749128629999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.164774900000001 Atomic positions (fractional): 1 F 0.78821887897763 0.21178112102237 0.22703876363880 18.998 > 1 2 F 0.78821887897763 0.21178112102237 0.72703876363880 18.998 > 1 3 F 0.28821887897763 0.28821887897763 0.02296123636120 18.998 > 3 4 F 0.28821887897763 0.28821887897763 0.52296123636120 18.998 > 3 5 F 0.21178112102237 0.21178112102237 0.27296123636120 18.998 > 5 6 F 0.21178112102237 0.21178112102237 0.77296123636120 18.998 > 5 7 F 0.21178112102237 0.78821887897763 0.22703876363880 18.998 > 7 8 F 0.21178112102237 0.78821887897763 0.72703876363880 18.998 > 7 9 F 0.30229344616530 0.95139377080823 0.34950409304000 18.998 > 9 10 F 0.30229344616530 0.95139377080823 0.84950409304000 18.998 > 9 11 F 0.69770655383470 0.04860622919177 0.34950409304000 18.998 > 11 12 F 0.69770655383470 0.04860622919177 0.84950409304000 18.998 > 11 13 F 0.23866090042650 0.00000000000000 0.00000000000000 18.998 > 13 14 F 0.23866090042650 0.00000000000000 0.50000000000000 18.998 > 13 15 F 0.00000000000000 0.23866090042650 0.00000000000000 18.998 > 15 16 F 0.00000000000000 0.23866090042650 0.50000000000000 18.998 > 15 17 F 0.00000000000000 0.76133909957350 0.00000000000000 18.998 > 17 18 F 0.00000000000000 0.76133909957350 0.50000000000000 18.998 > 17 19 F 0.76133909957350 0.00000000000000 0.00000000000000 18.998 > 19 20 F 0.76133909957350 0.00000000000000 0.50000000000000 18.998 > 19 21 F 0.00000000000000 0.00000000000000 0.38755733954471 18.998 > 21 22 F 0.00000000000000 0.00000000000000 0.88755733954471 18.998 > 21 23 F 0.00000000000000 0.00000000000000 0.11244266045529 18.998 > 23 24 F 0.00000000000000 0.00000000000000 0.61244266045529 18.998 > 23 25 F 0.95139377080823 0.30229344616530 0.34950409304000 18.998 > 25 26 F 0.95139377080823 0.30229344616530 0.84950409304000 18.998 > 25 27 F 0.19770655383470 0.45139377080823 0.40049590696000 18.998 > 27 28 F 0.19770655383470 0.45139377080823 0.90049590696000 18.998 > 27 29 F 0.80229344616530 0.54860622919177 0.40049590696000 18.998 > 29 30 F 0.80229344616530 0.54860622919177 0.90049590696000 18.998 > 29 31 F 0.04860622919177 0.69770655383470 0.34950409304000 18.998 > 31 32 F 0.04860622919177 0.69770655383470 0.84950409304000 18.998 > 31 33 F 0.54860622919177 0.80229344616530 0.40049590696000 18.998 > 33 34 F 0.54860622919177 0.80229344616530 0.90049590696000 18.998 > 33 35 F 0.45139377080823 0.19770655383470 0.40049590696000 18.998 > 35 36 F 0.45139377080823 0.19770655383470 0.90049590696000 18.998 > 35 37 F 0.28821887897763 0.71178112102237 0.47703876363880 18.998 > 1 38 F 0.28821887897763 0.71178112102237 0.97703876363880 18.998 > 1 39 F 0.78821887897763 0.78821887897763 0.27296123636120 18.998 > 3 40 F 0.78821887897763 0.78821887897763 0.77296123636120 18.998 > 3 41 F 0.71178112102237 0.71178112102237 0.02296123636120 18.998 > 5 42 F 0.71178112102237 0.71178112102237 0.52296123636120 18.998 > 5 43 F 0.71178112102237 0.28821887897763 0.47703876363880 18.998 > 7 44 F 0.71178112102237 0.28821887897763 0.97703876363880 18.998 > 7 45 F 0.80229344616530 0.45139377080823 0.09950409304000 18.998 > 9 46 F 0.80229344616530 0.45139377080823 0.59950409304000 18.998 > 9 47 F 0.19770655383470 0.54860622919177 0.09950409304000 18.998 > 11 48 F 0.19770655383470 0.54860622919177 0.59950409304000 18.998 > 11 49 F 0.73866090042650 0.50000000000000 0.25000000000000 18.998 > 13 50 F 0.73866090042650 0.50000000000000 0.75000000000000 18.998 > 13 51 F 0.50000000000000 0.73866090042650 0.25000000000000 18.998 > 15 52 F 0.50000000000000 0.73866090042650 0.75000000000000 18.998 > 15 53 F 0.50000000000000 0.26133909957350 0.25000000000000 18.998 > 17 54 F 0.50000000000000 0.26133909957350 0.75000000000000 18.998 > 17 55 F 0.26133909957350 0.50000000000000 0.25000000000000 18.998 > 19 56 F 0.26133909957350 0.50000000000000 0.75000000000000 18.998 > 19 57 F 0.50000000000000 0.50000000000000 0.13755733954471 18.998 > 21 58 F 0.50000000000000 0.50000000000000 0.63755733954471 18.998 > 21 59 F 0.50000000000000 0.50000000000000 0.36244266045529 18.998 > 23 60 F 0.50000000000000 0.50000000000000 0.86244266045529 18.998 > 23 61 F 0.45139377080823 0.80229344616530 0.09950409304000 18.998 > 25 62 F 0.45139377080823 0.80229344616530 0.59950409304000 18.998 > 25 63 F 0.69770655383470 0.95139377080823 0.15049590696000 18.998 > 27 64 F 0.69770655383470 0.95139377080823 0.65049590696000 18.998 > 27 65 F 0.30229344616530 0.04860622919177 0.15049590696000 18.998 > 29 66 F 0.30229344616530 0.04860622919177 0.65049590696000 18.998 > 29 67 F 0.54860622919177 0.19770655383470 0.09950409304000 18.998 > 31 68 F 0.54860622919177 0.19770655383470 0.59950409304000 18.998 > 31 69 F 0.04860622919177 0.30229344616530 0.15049590696000 18.998 > 33 70 F 0.04860622919177 0.30229344616530 0.65049590696000 18.998 > 33 71 F 0.95139377080823 0.69770655383470 0.15049590696000 18.998 > 35 72 F 0.95139377080823 0.69770655383470 0.65049590696000 18.998 > 35 73 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 73 74 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 73 75 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 75 76 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 75 77 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 73 78 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 73 79 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 75 80 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 75 81 Th 0.81462854207961 0.18537145792039 0.09710304507368 232.038 > 81 82 Th 0.81462854207961 0.18537145792039 0.59710304507368 232.038 > 81 83 Th 0.31462854207961 0.31462854207961 0.15289695492632 232.038 > 83 84 Th 0.31462854207961 0.31462854207961 0.65289695492632 232.038 > 83 85 Th 0.18537145792039 0.18537145792039 0.40289695492632 232.038 > 85 86 Th 0.18537145792039 0.18537145792039 0.90289695492632 232.038 > 85 87 Th 0.18537145792039 0.81462854207961 0.09710304507368 232.038 > 87 88 Th 0.18537145792039 0.81462854207961 0.59710304507368 232.038 > 87 89 Th 0.31462854207961 0.68537145792039 0.34710304507368 232.038 > 81 90 Th 0.31462854207961 0.68537145792039 0.84710304507368 232.038 > 81 91 Th 0.81462854207961 0.81462854207961 0.40289695492632 232.038 > 83 92 Th 0.81462854207961 0.81462854207961 0.90289695492632 232.038 > 83 93 Th 0.68537145792039 0.68537145792039 0.15289695492632 232.038 > 85 94 Th 0.68537145792039 0.68537145792039 0.65289695492632 232.038 > 85 95 Th 0.68537145792039 0.31462854207961 0.34710304507368 232.038 > 87 96 Th 0.68537145792039 0.31462854207961 0.84710304507368 232.038 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.7103478 0.0000000 0.0000000 0.0000000 2.7103478 0.0000000 0.0000000 0.0000000 2.7107517 -------------------------- Born effective charges -------------------------- 1 F -0.8076788 0.1069951 0.5190754 0.1069951 -0.8076788 -0.5190754 0.4419067 -0.4419067 -2.6101447 2 F -0.8076788 -0.1069951 -0.5190754 -0.1069951 -0.8076788 -0.5190754 -0.4419067 -0.4419067 -2.6101447 3 F -0.8076788 -0.1069951 0.5190754 -0.1069951 -0.8076788 0.5190754 0.4419067 0.4419067 -2.6101447 4 F -0.8076788 0.1069951 -0.5190754 0.1069951 -0.8076788 0.5190754 -0.4419067 0.4419067 -2.6101447 5 F -0.8652695 0.3986830 0.1582620 0.3400862 -2.4142573 -0.2832066 0.1725764 -0.3877103 -0.8428885 6 F -0.8652695 0.3986830 -0.1582620 0.3400862 -2.4142573 0.2832066 -0.1725764 0.3877103 -0.8428885 7 F -0.7635275 0.0000000 0.0000000 0.0000000 -1.6271322 0.9118650 0.0000000 0.8578856 -1.6574312 8 F -1.6271322 0.0000000 0.9118650 0.0000000 -0.7635275 -0.0000000 0.8578856 -0.0000000 -1.6574312 9 F -1.6271322 0.0000000 -0.9118650 0.0000000 -0.7635275 -0.0000000 -0.8578856 -0.0000000 -1.6574312 10 F -0.7635275 0.0000000 0.0000000 0.0000000 -1.6271322 -0.9118650 0.0000000 -0.8578856 -1.6574312 11 F -1.8023483 -1.1005301 0.0000000 -1.1005301 -1.8023483 -0.0000000 0.0000000 -0.0000000 -0.5845472 12 F -1.8023483 1.1005301 0.0000000 1.1005301 -1.8023483 -0.0000000 0.0000000 -0.0000000 -0.5845472 13 F -2.4142573 0.3400862 -0.2832066 0.3986830 -0.8652695 0.1582620 -0.3877103 0.1725764 -0.8428885 14 F -0.8652695 -0.3986830 0.1582620 -0.3400862 -2.4142573 0.2832066 0.1725764 0.3877103 -0.8428885 15 F -0.8652695 -0.3986830 -0.1582620 -0.3400862 -2.4142573 -0.2832066 -0.1725764 -0.3877103 -0.8428885 16 F -2.4142573 0.3400862 0.2832066 0.3986830 -0.8652695 -0.1582620 0.3877103 -0.1725764 -0.8428885 17 F -2.4142573 -0.3400862 -0.2832066 -0.3986830 -0.8652695 -0.1582620 -0.3877103 -0.1725764 -0.8428885 18 F -2.4142573 -0.3400862 0.2832066 -0.3986830 -0.8652695 0.1582620 0.3877103 0.1725764 -0.8428885 19 Na 1.1696587 0.0000000 0.0000000 0.0000000 1.1090092 -0.0000000 0.0000000 -0.0000000 1.1224393 20 Na 1.1090092 0.0000000 0.0000000 0.0000000 1.1696587 -0.0000000 0.0000000 -0.0000000 1.1224393 21 Th 5.6140426 -0.0893572 -0.1727302 -0.0893572 5.6140426 0.1727302 -0.1606739 0.1606739 5.6844069 22 Th 5.6140426 0.0893572 0.1727302 0.0893572 5.6140426 0.1727302 0.1606739 0.1606739 5.6844069 23 Th 5.6140426 0.0893572 -0.1727302 0.0893572 5.6140426 -0.1727302 -0.1606739 -0.1606739 5.6844069 24 Th 5.6140426 -0.0893572 0.1727302 -0.0893572 5.6140426 -0.1727302 0.1606739 -0.1606739 5.6844069 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yyz) -0.00000001 (yyz) -0.00000001 (yzy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] 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: 0.60, Number of G-points: 321, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/59) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 59 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 1.689 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 2.421 ( 0.000 0.000 0.000) 0.000 2.842 ( -0.000 -0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.163 ( 0.000 0.000 0.000) 0.000 3.163 ( 0.000 0.000 0.000) 0.000 3.212 ( -0.000 -0.000 0.000) 0.000 3.633 ( -0.000 -0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 3.711 ( -0.000 -0.000 0.000) 0.000 3.711 ( -0.000 -0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 3.972 ( 0.000 0.000 0.000) 0.000 4.167 ( -0.000 -0.000 0.000) 0.000 4.561 ( -0.000 0.000 0.000) 0.000 4.864 ( 0.000 0.000 0.000) 0.000 4.960 ( 0.000 0.000 0.000) 0.000 4.960 ( 0.000 0.000 0.000) 0.000 4.975 ( 0.000 0.000 0.000) 0.000 5.023 ( 0.000 0.000 0.000) 0.000 5.064 ( 0.000 0.000 0.000) 0.000 5.064 ( 0.000 0.000 0.000) 0.000 5.231 ( 0.000 0.000 0.000) 0.000 5.544 ( 0.000 -0.000 0.000) 0.000 5.574 ( 0.000 0.000 0.000) 0.000 5.574 ( 0.000 0.000 0.000) 0.000 5.574 ( -0.000 -0.000 0.000) 0.000 5.637 ( 0.000 0.000 0.000) 0.000 5.672 ( 0.000 0.000 0.000) 0.000 5.672 ( 0.000 0.000 0.000) 0.000 6.344 ( 0.000 0.000 0.000) 0.000 6.674 ( 0.000 0.000 0.000) 0.000 6.674 ( -0.000 -0.000 0.000) 0.000 6.925 ( 0.000 0.000 0.000) 0.000 7.057 ( 0.000 0.000 0.000) 0.000 7.057 ( 0.000 0.000 0.000) 0.000 7.381 ( 0.000 0.000 0.000) 0.000 7.762 ( -0.000 -0.000 0.000) 0.000 7.955 ( 0.000 0.000 0.000) 0.000 7.955 ( -0.000 -0.000 0.000) 0.000 8.037 ( 0.000 -0.000 0.000) 0.000 8.037 ( 0.000 0.000 0.000) 0.000 8.069 ( 0.000 0.000 0.000) 0.000 8.371 ( 0.000 0.000 0.000) 0.000 8.770 ( 0.000 0.000 0.000) 0.000 8.770 ( 0.000 -0.000 0.000) 0.000 8.913 ( 0.000 0.000 0.000) 0.000 8.918 ( -0.000 -0.000 0.000) 0.000 9.317 ( 0.000 0.000 0.000) 0.000 9.673 ( -0.000 -0.000 0.000) 0.000 9.673 ( 0.000 0.000 0.000) 0.000 10.114 ( 0.000 0.000 0.000) 0.000 10.161 ( 0.000 0.000 0.000) 0.000 10.229 ( 0.000 0.000 0.000) 0.000 10.272 ( 0.000 0.000 0.000) 0.000 10.272 ( -0.000 -0.000 0.000) 0.000 10.372 ( 0.000 0.000 0.000) 0.000 10.503 ( 0.000 0.000 0.000) 0.000 10.503 ( 0.000 0.000 0.000) 0.000 11.225 ( 0.000 0.000 0.000) 0.000 11.299 ( 0.000 0.000 0.000) 0.000 11.350 ( 0.000 0.000 0.000) 0.000 11.350 ( -0.000 -0.000 0.000) 0.000 15.488 ( 0.000 0.000 0.000) 0.000 16.469 ( 0.000 0.000 0.000) 0.000 16.469 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/59) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( -0.000 15.424 18.155) 23.822 0.686 ( -0.000 24.059 21.330) 32.152 0.978 ( -0.000 31.554 33.615) 46.105 1.692 ( 0.000 2.466 -3.203) 4.042 1.874 ( -0.000 3.035 2.803) 4.132 1.924 ( -0.000 5.189 -0.747) 5.243 2.445 ( -0.000 -2.291 5.629) 6.077 2.864 ( -0.000 -3.075 2.944) 4.257 2.916 ( 0.000 -4.065 -0.582) 4.106 3.112 ( -0.000 -2.871 2.018) 3.509 3.183 ( -0.000 -2.101 5.240) 5.645 3.257 ( -0.000 6.421 1.382) 6.568 3.393 ( -0.000 -7.718 8.376) 11.390 3.604 ( 0.000 -0.714 -2.736) 2.828 3.648 ( -0.000 -0.852 1.189) 1.463 3.741 ( -0.000 -1.668 4.005) 4.339 3.835 ( 0.000 2.454 -8.635) 8.977 3.922 ( 0.000 0.405 -11.257) 11.264 4.007 ( -0.000 3.844 -0.042) 3.844 4.264 ( -0.000 1.788 5.193) 5.492 4.582 ( -0.000 2.814 -1.713) 3.295 4.734 ( 0.000 -5.525 -8.751) 10.349 4.846 ( 0.000 -7.142 -7.070) 10.050 4.894 ( 0.000 -3.769 -3.252) 4.978 4.972 ( 0.000 1.236 -7.054) 7.161 5.022 ( 0.000 -2.311 -1.886) 2.983 5.042 ( 0.000 0.581 -1.977) 2.061 5.132 ( -0.000 7.033 -2.012) 7.315 5.240 ( -0.000 3.043 -0.337) 3.062 5.526 ( 0.000 -4.081 1.046) 4.213 5.545 ( 0.000 -2.422 0.973) 2.610 5.598 ( -0.000 0.015 5.480) 5.480 5.693 ( -0.000 3.216 5.238) 6.147 5.713 ( -0.000 1.466 2.398) 2.810 5.784 ( -0.000 8.774 4.524) 9.871 6.330 ( 0.000 0.150 -1.148) 1.158 6.558 ( -0.000 -8.655 10.211) 13.386 6.682 ( -0.000 -0.661 1.535) 1.672 6.977 ( -0.000 4.362 1.693) 4.679 7.010 ( 0.000 -4.017 -1.883) 4.437 7.048 ( 0.000 0.984 -2.525) 2.710 7.286 ( 0.000 -13.184 1.216) 13.240 7.600 ( -0.000 -0.692 1.802) 1.930 7.703 ( 0.000 -5.098 -2.727) 5.782 7.916 ( 0.000 -1.558 -3.147) 3.512 7.984 ( 0.000 -2.473 -3.450) 4.245 8.014 ( 0.000 0.866 -3.531) 3.635 8.074 ( 0.000 3.548 -2.863) 4.559 8.140 ( -0.000 11.585 -7.027) 13.550 8.367 ( 0.000 2.252 -2.247) 3.182 8.771 ( -0.000 -3.805 2.908) 4.789 8.797 ( -0.000 0.649 3.126) 3.193 8.978 ( -0.000 2.173 1.687) 2.751 8.989 ( -0.000 1.111 6.129) 6.229 9.338 ( -0.000 3.036 -0.337) 3.055 9.656 ( 0.000 -2.022 -0.182) 2.030 9.742 ( -0.000 6.301 -3.158) 7.048 10.089 ( 0.000 -0.913 -2.314) 2.488 10.147 ( 0.000 -2.939 0.735) 3.029 10.217 ( 0.000 -1.314 0.754) 1.515 10.291 ( -0.000 0.125 1.913) 1.917 10.359 ( -0.000 2.724 0.504) 2.770 10.399 ( -0.000 0.717 2.459) 2.562 10.505 ( 0.000 1.108 -0.853) 1.398 10.680 ( 0.000 16.390 -16.522) 23.272 11.175 ( 0.000 -0.629 -5.071) 5.110 11.326 ( 0.000 -2.654 -0.349) 2.677 11.360 ( -0.000 1.127 0.499) 1.233 15.272 ( -0.000 0.187 2.337) 2.345 15.957 ( -0.000 -23.599 22.768) 32.791 16.443 ( 0.000 -1.179 -2.429) 2.700 16.597 ( 0.000 2.434 -3.606) 4.351 ======================= Grid point 2 (3/59) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( -0.000 14.913 16.731) 22.413 1.270 ( -0.000 17.027 15.705) 23.164 1.682 ( -0.000 4.731 -2.382) 5.297 1.793 ( -0.000 20.386 17.574) 26.915 1.991 ( -0.000 3.780 3.984) 5.492 2.056 ( -0.000 8.909 11.963) 14.916 2.538 ( -0.000 0.271 10.345) 10.349 2.808 ( 0.000 -5.975 0.605) 6.006 2.902 ( -0.000 -1.396 2.424) 2.797 3.099 ( -0.000 -3.019 2.322) 3.809 3.226 ( -0.000 -4.852 6.726) 8.293 3.345 ( -0.000 2.580 1.006) 2.769 3.417 ( -0.000 1.792 0.888) 2.000 3.510 ( 0.000 -4.795 -5.509) 7.303 3.658 ( -0.000 -0.831 1.905) 2.078 3.723 ( 0.000 -2.055 -0.465) 2.107 3.765 ( 0.000 0.404 -6.513) 6.525 3.867 ( -0.000 3.078 2.288) 3.835 4.057 ( -0.000 2.909 -0.696) 2.991 4.305 ( 0.000 -5.397 1.091) 5.506 4.458 ( 0.000 -5.546 -7.517) 9.341 4.538 ( 0.000 -6.198 -11.204) 12.804 4.688 ( 0.000 0.416 -6.260) 6.274 4.755 ( 0.000 -4.939 -3.309) 5.945 4.878 ( 0.000 1.068 -7.881) 7.953 4.954 ( 0.000 -1.143 -3.384) 3.572 5.007 ( 0.000 -0.471 -2.211) 2.260 5.164 ( 0.000 3.499 -3.898) 5.238 5.343 ( -0.000 6.752 3.959) 7.827 5.487 ( 0.000 -1.163 0.286) 1.197 5.553 ( -0.000 1.055 1.927) 2.197 5.729 ( -0.000 3.537 3.278) 4.823 5.769 ( -0.000 3.163 5.891) 6.687 5.862 ( -0.000 0.352 13.037) 13.042 5.995 ( -0.000 12.933 1.995) 13.086 6.300 ( 0.000 -1.605 -1.055) 1.921 6.584 ( -0.000 -5.141 5.510) 7.535 6.691 ( -0.000 -2.905 2.920) 4.119 6.865 ( 0.000 -8.559 -5.046) 9.936 6.969 ( 0.000 -6.765 -5.155) 8.505 7.057 ( 0.000 -0.839 -0.324) 0.900 7.145 ( -0.000 -1.012 1.871) 2.127 7.469 ( 0.000 -10.573 -6.829) 12.586 7.680 ( -0.000 0.171 3.500) 3.504 7.835 ( 0.000 -0.065 -6.927) 6.927 7.890 ( 0.000 -3.424 -2.505) 4.242 7.965 ( 0.000 3.093 -5.208) 6.057 8.110 ( -0.000 4.104 -0.211) 4.109 8.216 ( -0.000 9.189 -3.562) 9.855 8.370 ( 0.000 2.735 -2.668) 3.821 8.775 ( -0.000 -4.843 5.293) 7.174 8.874 ( -0.000 1.789 4.206) 4.571 9.006 ( -0.000 -0.359 1.049) 1.109 9.098 ( -0.000 0.908 5.640) 5.713 9.382 ( -0.000 4.666 -1.696) 4.965 9.622 ( 0.000 -2.854 0.746) 2.950 9.805 ( -0.000 7.461 -2.135) 7.760 10.038 ( 0.000 -0.989 -2.213) 2.424 10.103 ( 0.000 -4.987 1.382) 5.175 10.230 ( -0.000 -0.020 2.263) 2.263 10.322 ( -0.000 -0.867 2.953) 3.077 10.418 ( -0.000 2.174 2.291) 3.158 10.451 ( -0.000 0.608 3.252) 3.308 10.505 ( 0.000 1.178 -1.653) 2.030 10.681 ( 0.000 8.053 -7.038) 10.695 11.077 ( 0.000 -0.016 -7.797) 7.797 11.267 ( 0.000 -4.060 -0.728) 4.125 11.374 ( 0.000 1.251 -0.895) 1.538 15.313 ( -0.000 -3.300 5.840) 6.708 15.961 ( -0.000 -7.799 9.042) 11.940 16.367 ( 0.000 -1.937 -4.806) 5.182 16.574 ( 0.000 0.105 -1.859) 1.862 ======================= Grid point 3 (4/59) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( -0.000 12.385 14.289) 18.909 1.514 ( -0.000 2.862 1.452) 3.210 1.846 ( -0.000 9.773 5.774) 11.351 1.977 ( 0.000 2.529 -4.772) 5.401 2.039 ( -0.000 -0.207 2.636) 2.644 2.495 ( -0.000 8.594 14.233) 16.627 2.747 ( -0.000 6.045 1.271) 6.177 2.804 ( -0.000 -1.895 13.545) 13.676 2.944 ( -0.000 1.384 6.807) 6.947 3.096 ( 0.000 0.192 -0.277) 0.337 3.259 ( -0.000 -3.868 6.365) 7.449 3.295 ( 0.000 -6.146 -7.179) 9.450 3.402 ( -0.000 1.260 1.910) 2.288 3.468 ( -0.000 3.236 -1.850) 3.727 3.604 ( 0.000 -2.551 -3.446) 4.288 3.697 ( -0.000 -0.414 2.315) 2.352 3.778 ( -0.000 -0.803 0.867) 1.181 3.936 ( -0.000 2.210 1.935) 2.938 4.046 ( 0.000 -0.705 -3.187) 3.264 4.107 ( 0.000 -7.232 -7.420) 10.361 4.287 ( 0.000 -5.907 -9.065) 10.820 4.405 ( -0.000 -0.195 1.329) 1.343 4.547 ( 0.000 -3.618 -5.718) 6.767 4.716 ( 0.000 1.290 -3.947) 4.152 4.778 ( 0.000 -1.340 -3.590) 3.831 4.909 ( 0.000 0.738 -2.497) 2.604 4.970 ( 0.000 -1.090 -1.281) 1.682 5.129 ( 0.000 -0.012 -3.391) 3.391 5.453 ( -0.000 0.007 2.319) 2.319 5.507 ( -0.000 2.212 0.736) 2.331 5.712 ( -0.000 13.278 6.041) 14.588 5.761 ( -0.000 2.763 -0.355) 2.786 5.997 ( -0.000 9.129 8.771) 12.660 6.045 ( -0.000 -1.780 12.142) 12.272 6.184 ( -0.000 11.783 -1.662) 11.900 6.267 ( 0.000 -1.832 0.088) 1.834 6.502 ( 0.000 -14.142 -0.738) 14.161 6.611 ( 0.000 -10.869 -4.605) 11.804 6.707 ( 0.000 -1.563 -0.876) 1.792 6.782 ( 0.000 -6.869 -0.916) 6.930 7.015 ( 0.000 0.590 -2.888) 2.947 7.167 ( 0.000 -5.865 -6.098) 8.460 7.265 ( -0.000 -0.722 0.871) 1.131 7.700 ( 0.000 -1.115 -3.086) 3.281 7.768 ( -0.000 -0.674 2.307) 2.404 7.830 ( 0.000 -0.252 -2.427) 2.440 7.966 ( -0.000 3.924 -1.949) 4.381 8.174 ( -0.000 3.965 0.628) 4.015 8.274 ( 0.000 4.150 -2.801) 5.007 8.362 ( 0.000 1.405 -1.861) 2.332 8.761 ( 0.000 -4.895 2.196) 5.365 8.930 ( -0.000 0.290 1.272) 1.304 9.049 ( -0.000 2.128 3.354) 3.972 9.158 ( -0.000 -0.950 2.328) 2.514 9.417 ( -0.000 3.712 -1.777) 4.115 9.603 ( -0.000 -2.029 1.403) 2.467 9.877 ( -0.000 6.007 -1.744) 6.255 10.005 ( 0.000 0.475 -1.688) 1.754 10.053 ( 0.000 -5.654 2.307) 6.107 10.275 ( -0.000 0.891 2.771) 2.910 10.345 ( -0.000 -1.337 1.946) 2.361 10.459 ( -0.000 0.874 0.213) 0.900 10.491 ( 0.000 0.264 -1.318) 1.345 10.519 ( -0.000 1.507 3.492) 3.804 10.716 ( -0.000 5.079 -0.711) 5.129 10.948 ( 0.000 -1.024 -8.512) 8.573 11.205 ( 0.000 -2.958 -0.329) 2.976 11.374 ( 0.000 0.637 -0.820) 1.038 15.339 ( -0.000 -3.191 4.033) 5.143 16.006 ( -0.000 -1.749 6.449) 6.682 16.256 ( 0.000 -1.819 -6.319) 6.575 16.551 ( 0.000 -0.333 -0.915) 0.973 ======================= Grid point 4 (5/59) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( -0.000 0.000 0.000) 0.000 1.642 ( 0.000 -0.000 -0.000) 0.000 1.881 ( -0.000 0.000 0.000) 0.000 1.970 ( -0.000 0.000 0.000) 0.000 2.058 ( -0.000 0.000 0.000) 0.000 2.674 ( -0.000 0.000 0.000) 0.000 2.815 ( -0.000 0.000 -0.000) 0.000 2.867 ( -0.000 0.000 0.000) 0.000 3.072 ( 0.000 -0.000 -0.000) 0.000 3.110 ( -0.000 0.000 0.000) 0.000 3.122 ( 0.000 0.000 -0.000) 0.000 3.304 ( -0.000 0.000 0.000) 0.000 3.456 ( -0.000 -0.000 0.000) 0.000 3.476 ( -0.000 0.000 0.000) 0.000 3.577 ( -0.000 0.000 0.000) 0.000 3.683 ( 0.000 0.000 -0.000) 0.000 3.763 ( -0.000 0.000 0.000) 0.000 3.987 ( 0.000 0.000 -0.000) 0.000 3.989 ( -0.000 0.000 0.000) 0.000 4.018 ( -0.000 0.000 0.000) 0.000 4.141 ( -0.000 0.000 0.000) 0.000 4.437 ( 0.000 0.000 -0.000) 0.000 4.459 ( -0.000 0.000 0.000) 0.000 4.675 ( -0.000 0.000 0.000) 0.000 4.756 ( -0.000 0.000 0.000) 0.000 4.896 ( -0.000 0.000 0.000) 0.000 4.950 ( -0.000 0.000 0.000) 0.000 5.098 ( -0.000 0.000 0.000) 0.000 5.461 ( -0.000 0.000 0.000) 0.000 5.534 ( -0.000 0.000 0.000) 0.000 5.767 ( -0.000 0.000 0.000) 0.000 6.014 ( -0.000 0.000 0.000) 0.000 6.093 ( -0.000 -0.000 0.000) 0.000 6.155 ( -0.000 0.000 0.000) 0.000 6.229 ( -0.000 0.000 0.000) 0.000 6.253 ( -0.000 0.000 -0.000) 0.000 6.374 ( 0.000 -0.000 0.000) 0.000 6.399 ( -0.000 0.000 0.000) 0.000 6.686 ( -0.000 0.000 0.000) 0.000 6.766 ( -0.000 0.000 0.000) 0.000 7.008 ( -0.000 0.000 0.000) 0.000 7.011 ( -0.000 0.000 0.000) 0.000 7.296 ( -0.000 0.000 0.000) 0.000 7.657 ( -0.000 0.000 0.000) 0.000 7.797 ( -0.000 -0.000 0.000) 0.000 7.804 ( 0.000 0.000 -0.000) 0.000 7.990 ( -0.000 0.000 0.000) 0.000 8.224 ( -0.000 0.000 0.000) 0.000 8.254 ( 0.000 -0.000 -0.000) 0.000 8.366 ( -0.000 0.000 0.000) 0.000 8.732 ( -0.000 0.000 0.000) 0.000 8.941 ( -0.000 0.000 0.000) 0.000 9.109 ( -0.000 0.000 0.000) 0.000 9.153 ( -0.000 0.000 0.000) 0.000 9.431 ( -0.000 0.000 0.000) 0.000 9.600 ( -0.000 0.000 0.000) 0.000 9.910 ( -0.000 0.000 0.000) 0.000 10.002 ( -0.000 0.000 0.000) 0.000 10.021 ( -0.000 0.000 0.000) 0.000 10.320 ( 0.000 0.000 -0.000) 0.000 10.334 ( -0.000 0.000 0.000) 0.000 10.464 ( -0.000 0.000 0.000) 0.000 10.483 ( -0.000 0.000 0.000) 0.000 10.562 ( -0.000 0.000 0.000) 0.000 10.792 ( -0.000 0.000 0.000) 0.000 10.831 ( -0.000 0.000 0.000) 0.000 11.181 ( -0.000 0.000 0.000) 0.000 11.372 ( -0.000 0.000 0.000) 0.000 15.344 ( -0.000 0.000 0.000) 0.000 16.068 ( -0.000 0.000 0.000) 0.000 16.169 ( -0.000 0.000 -0.000) 0.000 16.541 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/59) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 13.393 13.393 16.650) 25.218 1.049 ( 16.936 16.936 16.240) 28.937 1.630 ( 9.561 9.561 34.067) 36.653 1.640 ( -0.495 -0.495 -2.385) 2.486 1.950 ( 2.772 2.772 4.952) 6.315 2.017 ( 5.985 5.985 6.597) 10.732 2.544 ( -1.923 -1.923 9.852) 10.220 2.856 ( -4.063 -4.063 -1.386) 5.911 2.894 ( -3.945 -3.945 4.203) 6.985 3.136 ( -3.692 -3.692 4.184) 6.691 3.237 ( -1.844 -1.844 4.525) 5.223 3.355 ( 4.749 4.749 4.185) 7.913 3.430 ( -4.566 -4.566 2.162) 6.809 3.524 ( -4.213 -4.213 -2.467) 6.449 3.650 ( -0.184 -0.184 -2.222) 2.237 3.701 ( 0.737 0.737 -2.651) 2.848 3.808 ( 0.272 0.272 3.062) 3.086 3.830 ( -0.551 -0.551 -4.258) 4.328 4.029 ( 2.769 2.769 -0.017) 3.917 4.338 ( -2.270 -2.270 4.613) 5.621 4.551 ( -5.515 -5.515 -9.572) 12.346 4.553 ( 2.319 2.319 -7.052) 7.777 4.667 ( -5.042 -5.042 -8.746) 11.284 4.741 ( -6.053 -6.053 -7.749) 11.547 4.920 ( 6.549 6.549 -7.322) 11.806 5.008 ( -2.062 -2.062 -0.682) 2.994 5.051 ( 3.164 3.164 -4.196) 6.134 5.093 ( 3.776 3.776 -2.868) 6.062 5.271 ( 3.417 3.417 1.905) 5.195 5.500 ( -0.103 -0.103 -0.454) 0.476 5.588 ( 2.550 2.550 0.415) 3.630 5.666 ( 3.236 3.236 2.057) 5.018 5.784 ( 4.885 4.885 -2.299) 7.280 5.826 ( 6.804 6.804 -1.060) 9.681 5.886 ( -1.878 -1.878 18.361) 18.552 6.311 ( -0.773 -0.773 -0.800) 1.355 6.616 ( -5.582 -5.582 6.862) 10.459 6.728 ( -0.771 -0.771 3.645) 3.805 6.949 ( -2.535 -2.535 -4.607) 5.838 6.972 ( -1.226 -1.226 -5.515) 5.781 7.041 ( 3.200 3.200 1.847) 4.887 7.210 ( -10.942 -10.942 0.792) 15.494 7.564 ( -5.895 -5.895 -8.447) 11.868 7.657 ( -1.699 -1.699 6.518) 6.946 7.865 ( 0.521 0.521 -5.472) 5.522 7.884 ( -1.153 -1.153 -6.233) 6.442 7.948 ( -0.205 -0.205 -2.939) 2.953 8.080 ( 2.081 2.081 -0.315) 2.960 8.129 ( 6.541 6.541 -3.192) 9.785 8.347 ( 2.162 2.162 -2.303) 3.828 8.775 ( -3.868 -3.868 5.766) 7.947 8.911 ( 3.409 3.409 2.862) 5.607 8.999 ( -0.094 -0.094 1.024) 1.032 9.092 ( -0.347 -0.347 7.463) 7.479 9.347 ( 2.694 2.694 -1.363) 4.047 9.674 ( 0.924 0.924 -0.539) 1.414 9.708 ( 2.117 2.117 -1.369) 3.292 10.043 ( -0.160 -0.160 -3.157) 3.165 10.169 ( -1.406 -1.406 2.526) 3.215 10.203 ( -1.958 -1.958 1.404) 3.105 10.345 ( 0.860 0.860 2.212) 2.524 10.400 ( 1.993 1.993 3.415) 4.428 10.445 ( 0.172 0.172 3.175) 3.184 10.496 ( 0.721 0.721 -0.451) 1.115 10.601 ( 6.738 6.738 -7.148) 11.912 11.073 ( 0.082 0.082 -8.286) 8.287 11.329 ( -0.316 -0.316 -1.642) 1.701 11.336 ( 0.070 0.070 -0.908) 0.914 15.330 ( -5.450 -5.450 9.057) 11.892 16.034 ( -8.918 -8.918 6.680) 14.273 16.426 ( 2.040 2.040 -4.998) 5.771 16.536 ( 0.574 0.574 -3.587) 3.678 ======================= Grid point 11 (7/59) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 12.466 10.439 14.619) 21.865 1.496 ( 6.063 8.346 10.517) 14.732 1.662 ( -1.503 9.057 2.539) 9.525 1.964 ( 5.357 3.334 2.332) 6.727 2.056 ( 1.708 2.556 3.168) 4.414 2.360 ( 1.143 7.929 17.097) 18.880 2.692 ( 1.179 0.204 9.715) 9.789 2.822 ( -5.156 -0.336 6.888) 8.610 2.888 ( -5.987 -5.259 4.570) 9.186 3.122 ( -3.440 -5.641 3.310) 7.390 3.274 ( -2.299 -1.003 3.762) 4.522 3.344 ( -2.659 -5.205 -3.255) 6.690 3.395 ( -5.872 -2.349 -1.347) 6.466 3.479 ( 6.622 -1.041 1.668) 6.908 3.616 ( -3.441 -0.444 -1.612) 3.826 3.730 ( 0.885 -1.199 -0.060) 1.491 3.777 ( 2.294 0.371 2.620) 3.502 3.862 ( -3.064 4.044 -0.081) 5.075 4.050 ( 1.197 0.893 -1.819) 2.353 4.247 ( 1.031 -9.924 -7.041) 12.212 4.364 ( -3.008 -2.701 -5.538) 6.856 4.408 ( -0.529 -3.244 -4.362) 5.462 4.545 ( -6.912 -4.278 -7.014) 10.737 4.599 ( -5.498 2.740 -3.270) 6.959 4.905 ( 10.173 -0.321 -4.178) 11.002 4.944 ( 3.993 -0.468 -1.973) 4.478 5.046 ( 5.564 2.149 -0.949) 6.039 5.127 ( 3.944 4.660 -2.264) 6.511 5.397 ( 1.467 9.187 1.898) 9.495 5.515 ( 3.146 1.913 0.808) 3.769 5.622 ( 6.697 1.682 1.371) 7.040 5.753 ( 5.935 4.100 -4.848) 8.691 5.812 ( 0.212 10.822 1.288) 10.900 5.943 ( -0.332 14.625 -6.857) 16.156 6.129 ( -1.973 -3.728 19.431) 19.884 6.291 ( 0.217 -0.671 -0.467) 0.846 6.611 ( -5.811 -7.448 4.155) 10.320 6.733 ( -2.617 -7.004 1.148) 7.565 6.772 ( 0.878 -7.424 -7.053) 10.278 6.858 ( -3.786 -4.600 -4.552) 7.497 7.015 ( -5.328 -5.834 -1.619) 8.065 7.169 ( -0.094 1.592 3.059) 3.450 7.324 ( -5.353 -9.033 -7.272) 12.773 7.716 ( -1.093 -2.734 1.121) 3.151 7.784 ( 0.594 -0.082 0.352) 0.696 7.824 ( -0.801 0.825 -3.162) 3.364 7.930 ( 0.343 0.957 -0.098) 1.022 8.121 ( 0.562 2.864 1.059) 3.105 8.193 ( 1.816 6.826 -2.340) 7.441 8.355 ( 2.913 2.820 -1.886) 4.471 8.787 ( -4.831 -4.540 2.749) 7.177 8.967 ( 3.761 -0.529 1.606) 4.124 9.019 ( -0.607 1.825 1.652) 2.535 9.170 ( -0.459 -0.993 3.788) 3.943 9.375 ( 3.046 4.578 -1.951) 5.835 9.655 ( 2.876 -1.800 0.299) 3.406 9.767 ( -1.195 6.383 -0.870) 6.551 10.004 ( 0.471 0.548 -2.499) 2.601 10.150 ( 1.578 -5.482 2.662) 6.295 10.236 ( -3.336 1.250 2.648) 4.439 10.374 ( 0.792 -0.428 1.067) 1.396 10.463 ( 1.336 -0.636 1.661) 2.224 10.497 ( 0.863 1.471 3.295) 3.710 10.514 ( 2.463 0.206 1.431) 2.857 10.628 ( 1.124 7.465 -2.092) 7.833 10.948 ( -0.064 0.408 -9.086) 9.095 11.269 ( 1.637 -3.448 -1.083) 3.968 11.343 ( -1.524 1.908 -1.354) 2.792 15.350 ( -9.347 -8.832 7.365) 14.819 16.026 ( -1.933 -2.479 4.382) 5.393 16.337 ( 6.474 -1.304 -6.844) 9.511 16.514 ( -2.319 2.514 -3.119) 4.628 ======================= Grid point 12 (8/59) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 3.063 0.553 3.383) 4.597 1.676 ( 8.961 5.317 12.493) 16.267 1.894 ( -1.609 7.634 2.605) 8.225 1.925 ( 4.027 -3.010 -4.451) 6.715 2.102 ( 3.009 -1.797 1.363) 3.760 2.583 ( -5.290 5.775 2.985) 8.381 2.753 ( -2.995 1.120 1.304) 3.453 2.882 ( -2.493 -0.753 0.373) 2.631 3.026 ( -5.793 0.932 6.635) 8.858 3.076 ( -4.274 -4.403 0.882) 6.199 3.164 ( -2.575 -7.091 -3.995) 8.537 3.296 ( -4.032 -2.481 -1.008) 4.840 3.429 ( -0.523 2.766 2.948) 4.076 3.479 ( 0.782 -1.149 2.410) 2.782 3.578 ( -0.782 -0.344 0.404) 0.945 3.734 ( 1.622 0.097 -0.104) 1.629 3.768 ( 0.892 -1.163 -1.166) 1.873 3.969 ( 0.890 2.334 4.820) 5.429 4.005 ( 0.052 -0.977 -1.997) 2.224 4.058 ( 1.142 -5.246 -0.300) 5.378 4.208 ( 1.809 -7.126 -3.443) 8.118 4.382 ( -7.618 1.080 -0.993) 7.758 4.424 ( -4.291 -1.863 -2.205) 5.171 4.627 ( -3.439 4.602 0.156) 5.746 4.802 ( 4.248 -5.100 -1.851) 6.890 4.951 ( 10.728 2.212 -0.432) 10.962 5.060 ( 7.321 0.594 0.381) 7.355 5.158 ( 10.022 2.126 -0.404) 10.253 5.497 ( 3.210 4.135 -1.905) 5.570 5.533 ( 7.081 0.447 -1.326) 7.218 5.722 ( 1.403 7.170 -3.091) 7.933 5.825 ( 1.586 14.429 3.350) 14.897 6.005 ( -0.229 14.336 -8.554) 16.695 6.044 ( -2.253 14.482 -0.680) 14.672 6.217 ( 0.888 -5.889 -3.895) 7.116 6.312 ( -0.788 -3.800 6.391) 7.477 6.488 ( -2.514 -11.345 -2.564) 11.900 6.503 ( -3.207 -12.713 -0.221) 13.113 6.653 ( -3.587 -0.707 -3.270) 4.905 6.778 ( -2.681 -5.509 2.719) 6.703 6.964 ( -5.669 -0.849 0.647) 5.769 7.083 ( -3.518 -9.746 -0.433) 10.370 7.270 ( -1.529 1.603 1.475) 2.662 7.669 ( 1.254 -1.091 -0.361) 1.701 7.779 ( -0.756 1.414 -2.697) 3.137 7.843 ( 0.910 -3.353 4.890) 5.999 7.977 ( -0.841 1.230 3.648) 3.941 8.191 ( -0.622 3.468 2.410) 4.269 8.224 ( -1.133 2.291 -2.824) 3.808 8.375 ( 3.962 2.468 -0.426) 4.687 8.728 ( -4.478 -3.943 -1.067) 6.061 8.971 ( 2.988 -0.556 0.207) 3.047 9.077 ( -0.680 2.645 0.594) 2.795 9.176 ( 0.393 -1.624 0.221) 1.685 9.415 ( 3.049 4.435 -1.661) 5.633 9.636 ( 1.811 -2.135 0.752) 2.899 9.843 ( -1.154 5.258 -0.566) 5.413 9.988 ( 1.029 1.685 -1.837) 2.697 10.105 ( 2.006 -5.580 2.106) 6.293 10.295 ( -1.931 1.577 2.212) 3.332 10.353 ( -0.084 -1.961 -1.546) 2.498 10.470 ( 0.526 -0.515 0.760) 1.058 10.510 ( 2.423 -0.652 0.154) 2.514 10.566 ( 2.175 1.143 1.605) 2.935 10.745 ( -0.412 4.979 3.867) 6.318 10.835 ( -0.002 0.127 -5.431) 5.433 11.214 ( 1.492 -2.632 -0.233) 3.034 11.351 ( -1.238 1.590 -0.952) 2.228 15.305 ( -11.216 -7.125 3.055) 13.634 16.069 ( -0.231 -0.316 1.705) 1.750 16.229 ( 7.167 0.099 -4.501) 8.464 16.510 ( -1.518 2.482 -2.277) 3.695 ======================= Grid point 13 (9/59) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 3.280 -4.070 -2.797) 5.928 1.679 ( 9.322 -11.627 -2.915) 15.185 1.929 ( 0.355 0.262 -0.347) 0.562 1.965 ( 1.548 0.349 2.152) 2.673 2.080 ( 2.050 -0.058 1.430) 2.501 2.562 ( -3.562 -3.707 -9.510) 10.811 2.741 ( -1.017 -0.428 -7.831) 7.908 2.812 ( -5.434 0.074 -2.375) 5.931 2.951 ( -4.385 -6.626 -5.786) 9.829 3.086 ( -3.520 0.108 2.065) 4.083 3.162 ( -4.713 2.292 4.634) 6.996 3.263 ( -0.224 0.263 -0.993) 1.052 3.415 ( -2.560 -3.365 -3.226) 5.318 3.482 ( -1.755 -1.203 0.825) 2.281 3.587 ( -0.062 0.230 1.882) 1.897 3.733 ( 0.738 -2.062 -1.839) 2.860 3.776 ( 3.012 0.730 2.216) 3.810 3.951 ( 1.047 -2.395 -3.726) 4.552 4.008 ( -2.471 3.190 2.330) 4.660 4.054 ( 1.493 -0.354 4.478) 4.734 4.247 ( 1.066 2.259 9.751) 10.066 4.382 ( -2.291 0.524 0.192) 2.358 4.440 ( -7.688 2.003 3.976) 8.883 4.693 ( -5.308 -0.122 1.517) 5.522 4.780 ( 5.263 1.873 4.642) 7.264 4.971 ( 11.170 0.414 0.321) 11.182 5.082 ( 7.791 -0.322 2.337) 8.140 5.186 ( 11.040 0.739 1.763) 11.204 5.477 ( 4.880 2.780 -5.647) 7.964 5.531 ( 3.218 0.934 -1.847) 3.826 5.764 ( 2.934 3.773 -1.865) 5.131 5.904 ( -1.336 7.597 -15.923) 17.693 5.927 ( 1.318 -9.540 -12.537) 15.809 6.114 ( -1.411 -0.738 -7.476) 7.644 6.239 ( -0.996 8.346 1.497) 8.538 6.287 ( 0.702 7.982 2.660) 8.442 6.345 ( -0.515 -8.966 3.300) 9.568 6.458 ( -4.051 1.442 4.519) 6.238 6.652 ( -3.787 2.057 -0.941) 4.411 6.733 ( -3.408 -2.483 -0.342) 4.231 7.014 ( -3.153 1.398 2.064) 4.019 7.051 ( -5.635 -1.245 10.379) 11.876 7.279 ( -0.890 -1.737 -0.384) 1.989 7.684 ( -0.664 -0.239 2.418) 2.519 7.768 ( 0.331 0.015 0.394) 0.515 7.850 ( 1.429 -2.039 2.126) 3.274 8.018 ( -0.451 -3.131 3.426) 4.664 8.194 ( -2.459 -1.084 -1.633) 3.144 8.289 ( -0.759 1.673 5.192) 5.508 8.396 ( 3.661 -0.008 0.433) 3.687 8.682 ( -3.644 1.129 -2.185) 4.396 8.956 ( 2.219 -0.262 -1.157) 2.516 9.073 ( -0.243 -0.704 -3.448) 3.528 9.157 ( 1.127 -0.207 -0.819) 1.408 9.450 ( 3.033 2.420 -0.274) 3.890 9.612 ( 1.553 -1.434 -0.424) 2.156 9.891 ( -1.544 1.302 0.476) 2.075 9.999 ( 0.944 3.142 -1.358) 3.551 10.057 ( 2.509 -3.923 1.024) 4.768 10.286 ( -1.188 -2.762 -2.233) 3.745 10.332 ( 0.224 1.868 -0.983) 2.123 10.469 ( -0.150 -0.698 0.254) 0.758 10.505 ( 0.986 -0.139 -0.322) 1.047 10.558 ( 2.290 -1.699 -2.027) 3.499 10.760 ( -0.633 -1.128 0.366) 1.344 10.918 ( 0.470 2.884 7.755) 8.288 11.196 ( 1.804 0.244 0.446) 1.874 11.361 ( -1.133 1.170 -0.406) 1.678 15.253 ( -10.851 -3.118 0.090) 11.291 16.009 ( 1.770 -0.741 -6.716) 6.984 16.260 ( 4.134 3.486 2.960) 6.164 16.520 ( -0.758 2.090 -0.883) 2.392 ======================= Grid point 14 (10/59) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 13.122 -12.995 -11.328) 21.665 1.494 ( 4.469 -11.312 -9.772) 15.602 1.749 ( -0.775 -8.093 -2.145) 8.408 2.009 ( 2.247 -1.359 -1.437) 2.993 2.078 ( 5.491 -4.867 0.043) 7.337 2.276 ( 1.179 -13.526 -12.807) 18.664 2.585 ( -0.826 -6.362 -12.063) 13.663 2.728 ( -1.975 -0.803 -0.202) 2.142 2.833 ( -6.372 -0.099 -1.003) 6.451 3.068 ( -3.729 -1.247 -0.770) 4.006 3.184 ( 1.456 1.276 -4.811) 5.186 3.340 ( -2.860 1.836 2.422) 4.173 3.374 ( -6.103 3.548 2.860) 7.617 3.483 ( 1.431 -2.015 0.281) 2.487 3.620 ( -3.368 0.473 -0.655) 3.463 3.684 ( 1.191 1.796 -0.623) 2.244 3.801 ( 1.677 -0.876 2.837) 3.410 3.899 ( -0.893 -1.548 -0.682) 1.912 4.082 ( -0.657 0.469 1.564) 1.760 4.186 ( -0.890 7.997 3.602) 8.816 4.369 ( -2.574 3.372 3.845) 5.725 4.480 ( 3.269 3.570 8.936) 10.163 4.577 ( -8.121 4.260 7.789) 12.032 4.710 ( -5.557 -2.584 3.658) 7.137 4.900 ( 2.367 3.438 3.743) 5.606 4.991 ( 10.298 0.488 2.592) 10.631 5.109 ( 7.698 -1.524 2.544) 8.249 5.217 ( 4.910 -2.041 3.186) 6.199 5.415 ( 3.330 -0.447 -7.050) 7.810 5.499 ( 2.446 0.963 -2.535) 3.651 5.623 ( 2.336 -5.399 -8.254) 10.136 5.726 ( -1.693 3.141 -16.451) 16.834 5.807 ( 7.365 1.328 -1.839) 7.706 5.927 ( 1.062 -3.393 -7.947) 8.706 6.175 ( -0.816 -12.937 -1.460) 13.045 6.289 ( -0.103 -1.655 2.776) 3.233 6.493 ( -2.509 5.104 -0.607) 5.719 6.602 ( -3.628 8.724 -0.595) 9.467 6.734 ( -0.372 10.561 3.064) 11.003 6.767 ( -5.154 7.642 1.516) 9.341 7.041 ( -3.676 -1.544 3.039) 5.013 7.207 ( 0.037 -5.258 -0.302) 5.267 7.286 ( -4.208 9.635 7.590) 12.968 7.680 ( -1.842 -2.571 0.103) 3.165 7.824 ( -1.199 0.826 5.470) 5.660 7.860 ( 0.737 0.370 1.121) 1.392 8.019 ( 0.683 -3.466 4.098) 5.411 8.155 ( -1.095 -2.816 0.538) 3.069 8.346 ( 0.886 -5.986 5.504) 8.180 8.400 ( 1.704 0.001 1.035) 1.994 8.669 ( -3.489 3.341 -5.087) 7.015 8.937 ( 2.702 -0.184 -1.592) 3.142 9.001 ( 0.496 -0.541 -2.900) 2.991 9.119 ( 1.048 -1.213 -3.473) 3.825 9.461 ( 2.336 -3.147 1.736) 4.287 9.602 ( 3.129 2.975 -1.604) 4.606 9.881 ( -2.712 -5.458 1.993) 6.413 10.028 ( 2.834 3.177 -1.532) 4.525 10.049 ( 0.059 1.756 1.078) 2.061 10.218 ( -2.083 -1.994 -2.146) 3.595 10.327 ( 1.966 1.743 -2.790) 3.832 10.448 ( 0.168 -1.458 -1.556) 2.139 10.463 ( 0.156 -1.006 -3.591) 3.733 10.525 ( 0.277 -1.389 1.211) 1.864 10.775 ( 0.869 -3.411 5.993) 6.950 11.060 ( -0.731 1.214 7.056) 7.197 11.235 ( 3.022 3.377 1.085) 4.660 11.369 ( -1.186 0.660 -0.593) 1.481 15.221 ( -9.292 -0.412 -1.010) 9.356 15.896 ( 1.034 1.246 -9.142) 9.284 16.363 ( 3.075 4.607 2.617) 6.126 16.541 ( -1.099 1.273 0.253) 1.700 ======================= Grid point 15 (11/59) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 20.286 -14.967 -11.015) 27.511 1.018 ( 8.525 -16.973 -21.385) 28.602 1.624 ( 10.473 -32.284 -8.332) 34.948 1.740 ( 0.010 -9.288 4.630) 10.378 1.927 ( 1.857 -4.892 -5.995) 7.957 2.045 ( 6.025 -2.884 -1.479) 6.841 2.406 ( -0.823 0.868 -5.334) 5.467 2.788 ( -2.292 4.708 -0.009) 5.236 2.834 ( -4.957 1.177 0.104) 5.096 3.058 ( -3.109 1.476 -0.966) 3.575 3.138 ( 0.279 1.671 -4.115) 4.450 3.356 ( 1.709 -0.471 -0.347) 1.807 3.396 ( 0.846 -4.397 -1.706) 4.792 3.509 ( -8.240 3.821 2.925) 9.542 3.595 ( -3.013 0.729 -3.251) 4.492 3.742 ( 3.631 3.360 -0.013) 4.947 3.837 ( -3.479 -1.504 4.270) 5.709 3.906 ( 0.329 0.098 4.643) 4.655 4.071 ( 1.063 -2.807 -0.052) 3.002 4.277 ( -0.324 1.082 0.560) 1.261 4.549 ( -1.950 8.416 6.406) 10.755 4.658 ( -1.372 2.907 3.264) 4.581 4.722 ( -4.376 1.989 5.555) 7.346 4.772 ( -5.484 3.796 7.716) 10.199 4.964 ( -1.462 2.591 0.039) 2.975 5.062 ( 7.916 1.411 3.860) 8.919 5.115 ( 4.807 -1.169 1.328) 5.122 5.207 ( 0.977 -5.138 2.189) 5.670 5.293 ( 0.323 -3.455 -2.680) 4.385 5.475 ( 1.554 3.377 -11.194) 11.796 5.497 ( 1.390 1.248 -2.146) 2.846 5.580 ( -1.730 0.629 -5.484) 5.785 5.753 ( 5.040 1.029 -5.721) 7.694 5.846 ( 11.603 -2.016 0.040) 11.777 5.938 ( 0.044 -13.120 -3.927) 13.695 6.320 ( -2.069 -0.613 3.388) 4.017 6.469 ( -2.525 0.586 -5.898) 6.442 6.666 ( -0.587 3.227 -0.837) 3.385 6.915 ( -1.167 8.730 2.078) 9.050 6.976 ( -5.437 12.535 1.317) 13.727 7.054 ( -3.150 -1.717 1.119) 3.758 7.105 ( 0.204 -3.787 -1.437) 4.055 7.532 ( -3.605 9.909 4.764) 11.571 7.640 ( -1.862 -3.190 0.547) 3.734 7.881 ( -0.764 1.647 0.879) 2.017 7.922 ( -3.661 1.967 3.517) 5.445 8.032 ( 0.056 -1.826 2.126) 2.803 8.149 ( 2.980 -3.228 4.312) 6.156 8.309 ( 3.000 -8.174 4.573) 9.834 8.407 ( 0.518 -1.632 1.234) 2.111 8.631 ( -5.412 3.697 -5.758) 8.724 8.898 ( 7.105 -0.247 -1.957) 7.374 8.988 ( -0.128 -0.051 -0.794) 0.806 9.029 ( -0.065 -3.027 -3.587) 4.694 9.415 ( 2.129 -4.907 0.702) 5.394 9.646 ( 4.559 4.143 -0.182) 6.163 9.811 ( -3.186 -7.193 1.707) 8.050 10.068 ( 1.986 3.224 0.621) 3.838 10.105 ( -0.935 2.998 1.053) 3.312 10.171 ( -2.886 -0.452 -1.802) 3.432 10.314 ( 2.615 1.316 -1.736) 3.404 10.385 ( -0.213 -1.635 -2.247) 2.787 10.416 ( 0.471 -1.127 -1.671) 2.070 10.521 ( -0.494 -1.383 0.745) 1.646 10.847 ( 1.778 -3.545 11.270) 11.948 11.157 ( -1.056 0.571 4.945) 5.089 11.303 ( 2.712 3.447 0.286) 4.395 11.355 ( -0.845 0.484 -2.390) 2.580 15.218 ( -7.817 0.135 1.325) 7.930 15.762 ( 0.369 2.978 -14.439) 14.748 16.459 ( 4.168 4.066 1.645) 6.051 16.559 ( -3.643 0.561 0.461) 3.714 ======================= Grid point 16 (12/59) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 17.388 -17.388 -0.000) 24.590 0.624 ( 21.186 -21.186 -0.000) 29.962 0.990 ( 33.257 -33.257 -0.000) 47.032 1.747 ( 3.893 -3.893 -0.000) 5.506 1.811 ( -0.828 0.828 0.000) 1.171 2.020 ( 2.252 -2.252 -0.000) 3.184 2.397 ( -1.443 1.443 0.000) 2.040 2.821 ( -1.542 1.542 0.000) 2.181 2.876 ( -3.969 3.969 0.000) 5.613 3.077 ( -2.263 2.263 0.000) 3.201 3.126 ( -1.524 1.524 0.000) 2.155 3.287 ( 5.263 -5.263 -0.000) 7.443 3.331 ( 3.514 -3.514 -0.000) 4.970 3.591 ( -2.907 2.907 0.000) 4.111 3.603 ( -5.616 5.616 0.000) 7.942 3.709 ( 3.502 -3.502 -0.000) 4.953 3.927 ( -0.314 0.314 0.000) 0.444 3.966 ( -5.985 5.985 0.000) 8.464 4.025 ( 2.767 -2.767 -0.000) 3.913 4.278 ( 1.797 -1.797 -0.000) 2.542 4.619 ( 2.790 -2.790 -0.000) 3.946 4.760 ( -7.440 7.440 0.000) 10.522 4.815 ( -3.342 3.342 0.000) 4.726 4.935 ( -4.845 4.845 0.000) 6.851 4.994 ( -3.895 3.895 0.000) 5.509 5.101 ( 2.465 -2.465 -0.000) 3.486 5.114 ( 1.988 -1.988 -0.000) 2.811 5.133 ( 5.407 -5.407 -0.000) 7.647 5.254 ( 0.827 -0.827 -0.000) 1.169 5.425 ( -5.229 5.229 0.000) 7.395 5.506 ( -1.788 1.788 0.000) 2.528 5.554 ( -1.460 1.460 0.000) 2.065 5.716 ( 4.091 -4.091 -0.000) 5.785 5.727 ( 5.121 -5.121 -0.000) 7.242 5.809 ( 6.730 -6.730 -0.000) 9.517 6.364 ( 0.356 -0.356 -0.000) 0.504 6.385 ( -1.133 1.133 0.000) 1.602 6.684 ( -0.043 0.043 0.000) 0.061 6.987 ( 3.632 -3.632 -0.000) 5.137 7.022 ( -2.507 2.507 0.000) 3.546 7.049 ( -0.734 0.734 0.000) 1.038 7.195 ( -10.031 10.031 0.000) 14.185 7.600 ( 1.879 -1.879 -0.000) 2.657 7.684 ( -5.254 5.254 0.000) 7.430 7.918 ( -2.086 2.086 0.000) 2.950 7.983 ( -3.058 3.058 0.000) 4.325 8.031 ( 0.503 -0.503 -0.000) 0.711 8.140 ( 3.538 -3.538 -0.000) 5.004 8.258 ( 4.289 -4.289 -0.000) 6.065 8.397 ( 1.277 -1.277 -0.000) 1.806 8.650 ( -5.643 5.643 0.000) 7.980 8.871 ( 3.215 -3.215 -0.000) 4.547 8.942 ( 1.840 -1.840 -0.000) 2.601 8.979 ( 1.628 -1.628 -0.000) 2.302 9.361 ( 2.885 -2.885 -0.000) 4.080 9.681 ( 0.694 -0.694 -0.000) 0.981 9.758 ( 0.579 -0.579 -0.000) 0.818 10.110 ( -0.094 0.094 0.000) 0.133 10.145 ( -1.095 1.095 0.000) 1.548 10.168 ( -2.968 2.968 0.000) 4.197 10.307 ( 1.194 -1.194 -0.000) 1.688 10.356 ( 0.089 -0.089 -0.000) 0.125 10.386 ( 0.899 -0.899 -0.000) 1.271 10.511 ( 0.476 -0.476 -0.000) 0.673 10.974 ( -1.085 1.085 0.000) 1.535 11.226 ( -0.009 0.009 0.000) 0.012 11.285 ( -0.867 0.867 0.000) 1.227 11.352 ( 0.130 -0.130 -0.000) 0.183 15.282 ( -5.091 5.091 0.000) 7.200 15.574 ( 3.884 -3.884 -0.000) 5.492 16.496 ( 1.760 -1.760 -0.000) 2.489 16.589 ( -3.516 3.516 0.000) 4.972 ======================= Grid point 19 (13/59) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 3.075 3.075 5.961) 7.379 1.721 ( 6.233 6.233 6.063) 10.699 1.775 ( 5.617 5.617 9.001) 12.005 2.070 ( 5.366 5.366 -1.294) 7.699 2.099 ( 0.941 0.941 2.264) 2.626 2.463 ( -2.691 -2.691 3.180) 4.959 2.769 ( -3.327 -3.327 -1.682) 4.997 2.797 ( -1.534 -1.534 3.840) 4.411 2.991 ( -2.742 -2.742 10.442) 11.139 3.085 ( -6.388 -6.388 0.820) 9.071 3.210 ( -7.450 -7.450 -3.753) 11.185 3.265 ( -2.813 -2.813 -1.699) 4.326 3.398 ( 1.880 1.880 4.996) 5.660 3.529 ( -0.730 -0.730 -3.949) 4.082 3.548 ( -1.909 -1.909 1.215) 2.960 3.742 ( 1.463 1.463 0.869) 2.244 3.772 ( 0.433 0.433 0.008) 0.613 3.959 ( 2.255 2.255 10.058) 10.552 4.019 ( -1.346 -1.346 -2.970) 3.528 4.191 ( -3.311 -3.311 -4.598) 6.563 4.209 ( -2.803 -2.803 -0.665) 4.019 4.352 ( -4.774 -4.774 -6.100) 9.099 4.370 ( -1.507 -1.507 -0.365) 2.162 4.563 ( 1.222 1.222 1.075) 2.036 4.880 ( -2.629 -2.629 -2.487) 4.473 5.045 ( 8.186 8.186 -2.062) 11.759 5.096 ( 3.560 3.560 0.739) 5.089 5.253 ( 11.756 11.756 0.187) 16.627 5.465 ( 6.503 6.503 0.455) 9.207 5.599 ( 5.679 5.679 1.955) 8.266 5.725 ( 6.145 6.145 -11.363) 14.305 5.749 ( 6.203 6.203 -4.296) 9.768 5.837 ( 5.323 5.323 -0.298) 7.534 5.864 ( 6.529 6.529 -2.627) 9.599 6.266 ( 0.077 0.077 -4.701) 4.702 6.334 ( -2.226 -2.226 9.994) 10.478 6.536 ( -6.470 -6.470 -1.861) 9.337 6.592 ( -5.824 -5.824 -7.147) 10.905 6.645 ( -7.265 -7.265 -3.356) 10.808 6.826 ( -3.629 -3.629 3.571) 6.252 6.894 ( -8.500 -8.500 1.611) 12.128 7.144 ( -8.890 -8.890 -1.249) 12.635 7.233 ( 0.856 0.856 3.261) 3.478 7.724 ( 1.551 1.551 -4.453) 4.963 7.729 ( -0.381 -0.381 1.484) 1.578 7.904 ( -1.628 -1.628 9.871) 10.136 7.933 ( -0.582 -0.582 0.838) 1.174 8.154 ( 1.181 1.181 1.966) 2.579 8.192 ( 2.994 2.994 -3.017) 5.199 8.391 ( 3.710 3.710 -0.104) 5.248 8.722 ( -5.295 -5.295 -1.091) 7.568 9.025 ( 0.652 0.652 1.596) 1.844 9.026 ( 1.801 1.801 -1.532) 2.972 9.193 ( -0.688 -0.688 0.944) 1.355 9.405 ( 4.825 4.825 -2.073) 7.131 9.677 ( 0.326 0.326 -0.939) 1.046 9.781 ( 2.247 2.247 1.928) 3.717 9.983 ( 1.155 1.155 -2.046) 2.619 10.189 ( -1.766 -1.766 1.204) 2.772 10.241 ( -0.262 -0.262 2.991) 3.014 10.367 ( -0.425 -0.425 -1.813) 1.910 10.485 ( -0.613 -0.613 1.377) 1.628 10.529 ( 1.783 1.783 -2.571) 3.602 10.603 ( 0.674 0.674 4.908) 5.000 10.677 ( 4.161 4.161 3.391) 6.792 10.831 ( 0.414 0.414 -5.597) 5.627 11.268 ( -0.293 -0.293 -1.116) 1.191 11.308 ( -0.130 -0.130 -0.873) 0.892 15.269 ( -12.319 -12.319 4.252) 17.933 16.069 ( -0.307 -0.307 3.039) 3.069 16.304 ( 4.051 4.051 -8.871) 10.560 16.462 ( 0.960 0.960 -1.216) 1.822 ======================= Grid point 20 (14/59) ======================= q-point: (-0.62 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 1.494 -2.880 1.430) 3.546 1.851 ( 2.331 2.914 0.180) 3.736 1.939 ( -1.262 2.790 5.308) 6.128 2.017 ( 10.982 -2.412 -3.104) 11.664 2.159 ( 5.268 -3.920 3.611) 7.494 2.490 ( -7.318 3.960 -1.780) 8.509 2.652 ( -5.083 -0.880 -6.464) 8.270 2.812 ( -0.749 -1.761 -5.931) 6.232 2.963 ( -5.165 -6.201 -0.729) 8.103 3.046 ( -2.738 -1.512 2.571) 4.048 3.097 ( -7.207 -4.900 2.387) 9.036 3.217 ( -3.096 0.999 -1.516) 3.589 3.412 ( -2.712 -1.669 -0.321) 3.200 3.474 ( -1.702 -1.300 -0.072) 2.143 3.583 ( -0.899 -0.570 2.729) 2.929 3.758 ( 0.696 -0.793 -2.371) 2.595 3.821 ( 3.082 1.070 3.192) 4.564 3.942 ( -3.190 -0.973 -2.937) 4.444 4.058 ( 3.984 -4.097 -0.869) 5.781 4.136 ( 1.290 -6.211 3.631) 7.310 4.214 ( -2.590 0.992 4.540) 5.320 4.271 ( -7.451 0.434 6.410) 9.838 4.377 ( -0.963 0.735 1.970) 2.312 4.618 ( -2.291 1.599 0.935) 2.946 4.834 ( 1.316 -1.580 3.118) 3.735 5.122 ( 10.091 4.987 -0.224) 11.258 5.163 ( 7.627 3.380 1.441) 8.466 5.371 ( 16.995 5.248 -0.772) 17.803 5.491 ( 6.402 2.010 -8.203) 10.598 5.613 ( 8.702 5.639 -9.512) 14.072 5.729 ( 1.742 8.751 -5.795) 10.639 5.762 ( 6.703 8.160 -3.923) 11.265 5.956 ( 0.402 12.281 -1.881) 12.431 6.019 ( 0.742 8.648 -1.906) 8.887 6.114 ( -2.537 -4.496 -6.376) 8.204 6.271 ( 0.371 -1.183 -6.255) 6.377 6.423 ( -0.977 -3.874 -1.639) 4.318 6.497 ( -5.371 -9.904 2.594) 11.562 6.554 ( -5.270 1.017 0.682) 5.410 6.763 ( -4.602 -10.149 2.680) 11.462 6.880 ( -9.765 0.180 2.942) 10.200 7.059 ( -8.633 -9.819 8.698) 15.703 7.279 ( -1.047 -0.559 2.222) 2.519 7.693 ( 0.562 -0.483 -0.150) 0.756 7.771 ( 0.894 0.778 2.554) 2.815 7.913 ( 0.369 -3.388 1.629) 3.778 8.026 ( -2.551 -1.489 7.065) 7.658 8.176 ( 0.598 0.539 -1.935) 2.095 8.224 ( -0.894 3.837 2.718) 4.786 8.447 ( 4.162 1.824 1.903) 4.927 8.637 ( -4.210 -2.637 -1.797) 5.283 8.990 ( 1.852 -0.192 -3.509) 3.972 9.059 ( 0.153 1.781 -1.057) 2.077 9.185 ( 0.547 -0.964 -0.357) 1.165 9.451 ( 5.911 5.942 -1.882) 8.590 9.655 ( 0.430 -1.578 -0.623) 1.750 9.850 ( -0.101 1.834 2.686) 3.255 9.976 ( 1.159 2.080 -1.973) 3.092 10.155 ( 1.992 -4.073 0.622) 4.576 10.286 ( -1.193 2.802 -0.344) 3.064 10.315 ( -0.943 -2.461 -2.231) 3.454 10.483 ( 0.373 -1.078 0.030) 1.141 10.509 ( 0.524 1.223 -2.589) 2.911 10.633 ( 3.217 -2.958 -1.047) 4.494 10.722 ( -2.677 2.531 0.875) 3.786 10.899 ( 2.828 3.210 7.699) 8.808 11.239 ( 2.505 -1.296 -0.192) 2.827 11.313 ( -1.942 1.983 -0.940) 2.930 15.161 ( -12.898 -8.979 2.580) 15.927 16.060 ( 0.857 -2.508 -2.847) 3.890 16.245 ( 3.184 5.394 -6.150) 8.778 16.496 ( 1.935 2.439 1.374) 3.403 ======================= Grid point 21 (15/59) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 2.939 -6.857 -3.475) 8.230 1.741 ( 7.174 -9.079 -9.701) 15.099 1.923 ( 6.622 -5.171 -2.951) 8.904 2.016 ( 1.145 2.148 1.232) 2.728 2.168 ( 4.742 -1.452 2.294) 5.464 2.387 ( -1.795 -5.456 -7.303) 9.291 2.610 ( -0.786 0.682 -6.176) 6.263 2.685 ( -5.219 1.436 -1.409) 5.594 2.871 ( -3.401 -10.001 0.870) 10.599 3.017 ( -6.516 -3.010 -0.406) 7.189 3.154 ( -4.034 3.030 2.683) 5.715 3.226 ( -4.814 0.650 -0.948) 4.949 3.373 ( 2.380 -2.615 -0.160) 3.539 3.482 ( -0.769 0.059 3.233) 3.324 3.604 ( -0.662 -1.649 1.064) 2.072 3.695 ( 0.764 -0.964 -3.655) 3.857 3.815 ( -1.034 -0.877 -0.208) 1.372 3.915 ( 0.172 -3.232 -2.706) 4.219 3.981 ( -4.508 4.053 1.219) 6.183 4.148 ( 1.242 0.037 3.875) 4.070 4.317 ( -1.211 1.656 2.960) 3.601 4.405 ( -5.894 4.421 7.757) 10.699 4.484 ( -0.580 0.072 9.151) 9.170 4.633 ( -6.027 0.174 1.404) 6.191 4.909 ( 2.455 0.271 5.506) 6.035 5.152 ( 10.352 1.766 -2.965) 10.913 5.217 ( 9.182 -0.225 1.897) 9.378 5.370 ( 6.038 -0.107 -6.517) 8.885 5.436 ( 10.699 6.691 -3.051) 12.982 5.531 ( 4.573 2.632 -10.472) 11.726 5.683 ( 4.123 1.402 -8.865) 9.877 5.748 ( 3.058 -3.835 -7.616) 9.059 5.864 ( 3.440 1.939 -9.966) 10.720 5.986 ( 6.148 3.221 -1.399) 7.081 6.237 ( -3.612 6.271 2.231) 7.573 6.338 ( 0.575 3.094 2.109) 3.788 6.380 ( -2.302 1.461 0.422) 2.759 6.421 ( -3.539 -3.459 0.745) 5.004 6.583 ( -3.510 3.900 0.975) 5.336 6.675 ( -6.572 -4.016 1.923) 7.938 6.945 ( -8.021 4.342 -0.138) 9.122 7.117 ( -8.475 -2.282 11.346) 14.344 7.277 ( -0.348 -3.256 1.169) 3.477 7.691 ( -2.470 -2.489 2.224) 4.152 7.818 ( 1.728 -0.007 2.881) 3.359 7.884 ( -0.456 -2.590 0.626) 2.703 8.058 ( -1.100 -2.353 1.959) 3.253 8.177 ( 1.310 -0.758 3.282) 3.614 8.327 ( -2.864 2.974 3.366) 5.327 8.477 ( 4.303 -1.681 1.733) 4.934 8.606 ( -2.132 0.378 -1.100) 2.428 8.929 ( -1.523 0.353 -4.216) 4.496 9.039 ( 2.175 -0.246 -2.558) 3.366 9.158 ( 1.663 -0.944 -1.604) 2.496 9.519 ( 6.433 3.897 0.497) 7.538 9.622 ( 1.606 -0.364 -1.059) 1.958 9.895 ( -2.061 -2.118 3.099) 4.282 9.989 ( 0.327 3.353 -1.410) 3.652 10.101 ( 3.632 -2.621 -1.123) 4.618 10.241 ( -1.429 -4.093 -1.079) 4.467 10.307 ( 0.659 3.901 -3.363) 5.193 10.462 ( -0.157 -0.711 -1.520) 1.685 10.478 ( -0.006 -0.506 -2.743) 2.789 10.557 ( -0.010 -2.731 -1.385) 3.062 10.792 ( -0.910 0.663 4.375) 4.517 11.045 ( 0.900 0.722 7.625) 7.712 11.246 ( 3.381 1.826 0.811) 3.927 11.328 ( -1.420 2.119 -1.319) 2.872 15.098 ( -11.370 -4.344 1.898) 12.319 15.942 ( 2.821 -2.866 -6.677) 7.794 16.277 ( -1.567 7.562 -3.162) 8.345 16.549 ( 3.131 0.830 2.228) 3.932 ======================= Grid point 22 (16/59) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 11.468 -12.162 -13.949) 21.772 1.390 ( 8.910 -11.669 -6.412) 16.021 1.842 ( 9.276 -6.759 4.232) 12.232 2.014 ( 2.871 -2.034 -2.813) 4.505 2.104 ( 0.411 -7.421 -4.103) 8.490 2.201 ( 4.066 -7.045 -3.476) 8.846 2.514 ( 8.079 -11.728 -2.372) 14.437 2.690 ( -2.399 3.014 -0.256) 3.861 2.765 ( -4.939 -2.849 2.057) 6.062 2.979 ( -6.462 -0.318 -0.745) 6.513 3.140 ( 0.892 -0.117 -3.308) 3.428 3.289 ( -8.869 4.874 2.516) 10.428 3.364 ( 1.835 -0.636 0.866) 2.126 3.506 ( 2.028 -4.188 -1.288) 4.828 3.567 ( -1.870 -0.305 0.726) 2.029 3.691 ( 0.742 4.808 -0.615) 4.903 3.811 ( -3.778 -0.264 0.578) 3.831 3.904 ( -1.359 0.394 1.682) 2.198 4.061 ( -3.558 3.220 0.298) 4.808 4.218 ( -0.240 4.980 1.744) 5.282 4.429 ( -2.982 2.712 7.803) 8.783 4.559 ( -2.733 5.716 0.891) 6.398 4.613 ( -4.050 3.561 5.500) 7.703 4.684 ( -4.734 -0.817 7.283) 8.725 4.954 ( 0.953 -1.251 1.196) 1.976 5.080 ( 1.176 2.202 -9.204) 9.536 5.224 ( 5.829 -1.552 2.175) 6.412 5.313 ( 6.820 -0.909 -1.621) 7.068 5.382 ( 4.811 -4.096 -3.773) 7.360 5.475 ( 2.407 2.389 -4.797) 5.875 5.531 ( 0.286 -1.568 -8.045) 8.201 5.609 ( 6.050 -4.715 -3.561) 8.457 5.810 ( 10.295 6.780 -4.432) 13.100 6.046 ( 13.973 0.325 1.769) 14.088 6.139 ( -2.117 -15.452 -0.379) 15.601 6.315 ( -3.079 -4.891 2.467) 6.284 6.430 ( -0.817 3.050 -2.412) 3.974 6.522 ( -6.774 11.773 0.029) 13.583 6.651 ( -11.704 4.874 0.358) 12.683 6.788 ( 0.976 11.834 1.770) 12.005 6.979 ( -8.462 0.187 0.822) 8.504 7.219 ( 2.445 -5.198 0.006) 5.744 7.305 ( -7.257 8.750 5.592) 12.669 7.675 ( -2.183 -4.267 2.266) 5.301 7.853 ( -0.596 0.650 1.413) 1.666 7.870 ( -1.278 -0.494 0.631) 1.509 8.045 ( -1.010 -1.076 0.260) 1.498 8.245 ( 4.397 -1.969 7.549) 8.955 8.384 ( -2.786 -0.324 1.828) 3.348 8.462 ( 4.981 -1.165 -0.288) 5.123 8.560 ( -1.812 -2.536 -3.758) 4.883 8.913 ( -3.292 3.536 -1.473) 5.051 9.001 ( 2.854 -1.128 -0.870) 3.190 9.100 ( 2.993 -2.831 -2.778) 4.969 9.519 ( 2.734 -4.212 0.721) 5.073 9.663 ( 7.380 5.871 -0.017) 9.430 9.865 ( -3.782 -7.277 2.100) 8.466 10.029 ( -1.972 3.244 -0.025) 3.796 10.072 ( 3.879 2.227 -1.383) 4.681 10.173 ( -1.404 -3.943 -0.160) 4.189 10.314 ( 2.034 3.613 -2.667) 4.930 10.399 ( -1.271 -1.662 -3.266) 3.879 10.440 ( 0.294 -1.237 -0.897) 1.555 10.527 ( -1.152 -1.101 0.249) 1.613 10.867 ( -0.852 0.591 4.816) 4.927 11.142 ( -0.420 -0.221 5.909) 5.928 11.289 ( 0.503 2.128 -1.116) 2.455 11.336 ( 1.427 2.291 -0.989) 2.875 15.090 ( -8.900 -0.405 1.618) 9.055 15.801 ( 3.491 -2.638 -7.008) 8.262 16.355 ( -4.044 7.845 -1.438) 8.942 16.576 ( 2.913 -1.094 1.538) 3.471 ======================= Grid point 23 (17/59) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 15.795 -15.795 -0.000) 22.338 1.172 ( 15.903 -15.903 -0.000) 22.491 1.827 ( 21.314 -21.314 -0.000) 30.142 1.836 ( 3.952 -3.952 -0.000) 5.589 1.898 ( 6.264 -6.264 -0.000) 8.859 2.095 ( 3.727 -3.727 -0.000) 5.271 2.381 ( 2.325 -2.325 -0.000) 3.289 2.750 ( -3.322 3.322 0.000) 4.699 2.784 ( -2.403 2.403 0.000) 3.399 2.997 ( -3.386 3.386 0.000) 4.788 3.114 ( 0.122 -0.122 -0.000) 0.173 3.364 ( -0.144 0.144 0.000) 0.204 3.394 ( -5.082 5.082 0.000) 7.187 3.429 ( 1.479 -1.479 -0.000) 2.092 3.552 ( 0.706 -0.706 -0.000) 0.998 3.793 ( -5.452 5.452 0.000) 7.711 3.795 ( 1.276 -1.276 -0.000) 1.805 3.929 ( -0.718 0.718 0.000) 1.016 4.080 ( 0.041 -0.041 -0.000) 0.058 4.292 ( -1.137 1.137 0.000) 1.607 4.561 ( -5.493 5.493 0.000) 7.768 4.625 ( -3.223 3.223 0.000) 4.558 4.704 ( -4.542 4.542 0.000) 6.423 4.797 ( -3.349 3.349 0.000) 4.736 4.933 ( 0.045 -0.045 -0.000) 0.063 5.049 ( -4.730 4.730 0.000) 6.689 5.205 ( 4.922 -4.922 -0.000) 6.960 5.271 ( 0.354 -0.354 -0.000) 0.501 5.315 ( 6.573 -6.573 -0.000) 9.296 5.387 ( 2.157 -2.157 -0.000) 3.050 5.492 ( -2.722 2.722 0.000) 3.849 5.524 ( 3.521 -3.521 -0.000) 4.979 5.845 ( 4.732 -4.732 -0.000) 6.692 5.906 ( 6.793 -6.793 -0.000) 9.607 6.023 ( 8.119 -8.119 -0.000) 11.482 6.314 ( -1.835 1.835 0.000) 2.595 6.411 ( 1.033 -1.033 -0.000) 1.461 6.629 ( -4.189 4.189 0.000) 5.924 6.804 ( -13.150 13.150 0.000) 18.597 6.940 ( -5.056 5.056 0.000) 7.150 6.996 ( -3.236 3.236 0.000) 4.577 7.138 ( 4.953 -4.953 -0.000) 7.005 7.481 ( -8.500 8.500 0.000) 12.020 7.647 ( 1.564 -1.564 -0.000) 2.211 7.872 ( -0.975 0.975 0.000) 1.378 7.894 ( -2.626 2.626 0.000) 3.714 8.041 ( -0.001 0.001 0.000) 0.002 8.265 ( 5.242 -5.242 -0.000) 7.413 8.387 ( 1.921 -1.921 -0.000) 2.717 8.431 ( 3.098 -3.098 -0.000) 4.382 8.509 ( -3.807 3.807 0.000) 5.384 8.960 ( -2.943 2.943 0.000) 4.162 8.973 ( 2.864 -2.864 -0.000) 4.051 9.018 ( 3.778 -3.778 -0.000) 5.343 9.463 ( 3.848 -3.848 -0.000) 5.442 9.717 ( 1.671 -1.671 -0.000) 2.364 9.789 ( 1.648 -1.648 -0.000) 2.330 10.076 ( -3.262 3.262 0.000) 4.613 10.107 ( -1.238 1.238 0.000) 1.750 10.125 ( 1.247 -1.247 -0.000) 1.764 10.328 ( 0.263 -0.263 -0.000) 0.372 10.355 ( -0.280 0.280 0.000) 0.396 10.416 ( 1.024 -1.024 -0.000) 1.448 10.521 ( 0.061 -0.061 -0.000) 0.086 10.932 ( -1.780 1.780 0.000) 2.518 11.219 ( -0.648 0.648 0.000) 0.917 11.259 ( -0.684 0.684 0.000) 0.968 11.356 ( 0.132 -0.132 -0.000) 0.187 15.135 ( -4.904 4.904 0.000) 6.935 15.687 ( 4.062 -4.062 -0.000) 5.744 16.449 ( -6.060 6.060 0.000) 8.570 16.560 ( 2.483 -2.483 -0.000) 3.511 ======================= Grid point 28 (18/59) ======================= q-point: (-0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( -3.170 -3.170 -1.670) 4.783 1.902 ( 3.327 3.327 -0.441) 4.726 1.915 ( 0.250 0.250 -14.693) 14.697 2.018 ( -0.093 -0.093 6.711) 6.712 2.343 ( -2.808 -2.808 -4.462) 5.973 2.404 ( 4.574 4.574 8.066) 10.340 2.486 ( -2.384 -2.384 -6.887) 7.668 2.676 ( -0.975 -0.975 -7.860) 7.980 2.917 ( -5.635 -5.635 2.485) 8.347 2.999 ( -4.388 -4.388 -1.076) 6.298 3.085 ( -3.772 -3.772 5.873) 7.934 3.164 ( 0.915 0.915 -2.153) 2.512 3.404 ( 0.247 0.247 1.851) 1.883 3.494 ( -0.913 -0.913 4.705) 4.879 3.620 ( -1.980 -1.980 4.308) 5.138 3.704 ( 0.464 0.464 -4.946) 4.989 3.832 ( -2.363 -2.363 -4.644) 5.722 3.888 ( 1.090 1.090 1.291) 2.010 3.983 ( -2.939 -2.939 -6.296) 7.544 4.194 ( -4.821 -4.821 0.869) 6.873 4.251 ( -2.632 -2.632 7.529) 8.398 4.325 ( 4.648 4.648 6.989) 9.595 4.468 ( -1.951 -1.951 6.510) 7.070 4.583 ( -2.266 -2.266 3.018) 4.402 4.934 ( 0.952 0.952 5.992) 6.142 5.221 ( 5.722 5.722 -4.456) 9.238 5.292 ( 8.500 8.500 -0.033) 12.020 5.365 ( 1.604 1.604 -14.168) 14.349 5.495 ( 4.471 4.471 -6.881) 9.344 5.584 ( 11.477 11.477 -4.111) 16.744 5.772 ( 0.420 0.420 -8.211) 8.233 5.781 ( 4.558 4.558 -6.558) 9.195 5.878 ( 2.102 2.102 -3.753) 4.787 5.940 ( 7.861 7.861 -6.534) 12.896 6.118 ( 0.994 0.994 4.493) 4.708 6.294 ( 4.046 4.046 2.737) 6.342 6.378 ( 0.260 0.260 -2.906) 2.929 6.461 ( -4.147 -4.147 2.775) 6.488 6.519 ( -2.376 -2.376 2.407) 4.134 6.717 ( -11.042 -11.042 2.910) 15.885 6.782 ( -1.687 -1.687 -1.003) 2.589 7.079 ( -8.788 -8.788 10.700) 16.400 7.297 ( -1.373 -1.373 2.383) 3.073 7.687 ( -2.511 -2.511 1.847) 4.003 7.841 ( 2.234 2.234 2.360) 3.943 7.899 ( -3.073 -3.073 0.594) 4.387 8.069 ( -1.297 -1.297 0.767) 1.989 8.210 ( 0.738 0.738 5.318) 5.419 8.255 ( 1.000 1.000 2.254) 2.661 8.535 ( 1.754 1.754 3.679) 4.437 8.578 ( -1.259 -1.259 -0.500) 1.849 8.914 ( -1.185 -1.185 -6.664) 6.872 9.056 ( 1.511 1.511 -1.992) 2.922 9.179 ( 0.070 0.070 -0.797) 0.803 9.537 ( 8.331 8.331 -0.337) 11.787 9.638 ( -1.030 -1.030 -0.751) 1.639 9.895 ( -1.972 -1.972 4.637) 5.411 9.963 ( 1.268 1.268 -2.043) 2.719 10.173 ( -0.066 -0.066 -0.520) 0.528 10.258 ( 3.203 3.203 -4.691) 6.521 10.266 ( -2.552 -2.552 -0.846) 3.707 10.467 ( 0.207 0.207 -3.565) 3.577 10.479 ( -0.799 -0.799 -0.514) 1.241 10.584 ( -2.108 -2.108 -3.539) 4.628 10.768 ( 0.325 0.325 4.765) 4.787 11.051 ( 1.265 1.265 7.827) 8.029 11.277 ( -0.345 -0.345 -0.880) 1.006 11.280 ( 2.896 2.896 -0.073) 4.096 15.045 ( -8.514 -8.514 2.919) 12.390 16.009 ( -1.873 -1.873 -3.727) 4.572 16.181 ( 4.009 4.009 -6.890) 8.923 16.569 ( 2.545 2.545 2.617) 4.450 ======================= Grid point 30 (19/59) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 0.364 -4.444 -1.436) 4.685 1.641 ( 6.272 -7.849 -12.839) 16.303 1.935 ( 0.137 5.643 -4.118) 6.987 2.099 ( 1.887 -3.749 5.907) 7.247 2.233 ( 2.793 -2.167 -2.832) 4.530 2.306 ( 4.628 -9.137 -3.946) 10.976 2.568 ( -0.620 6.423 -0.153) 6.455 2.657 ( -2.164 1.367 3.425) 4.276 2.862 ( 0.595 -7.206 1.469) 7.378 2.912 ( -5.124 -3.194 -1.925) 6.338 3.122 ( -6.610 -0.161 2.968) 7.247 3.165 ( 0.284 0.938 -1.431) 1.734 3.440 ( 4.374 -0.511 1.613) 4.690 3.554 ( 1.109 -1.547 5.262) 5.596 3.605 ( 0.520 -5.510 -0.341) 5.545 3.666 ( 1.237 2.472 -2.157) 3.506 3.744 ( -4.944 -1.330 -2.451) 5.676 3.871 ( -1.710 -0.915 -2.012) 2.795 3.943 ( -1.131 5.181 -0.168) 5.305 4.140 ( -5.875 -0.209 -0.659) 5.916 4.359 ( -2.991 0.402 8.222) 8.758 4.446 ( -2.642 3.485 -0.742) 4.435 4.532 ( 0.503 2.880 3.880) 4.858 4.663 ( -2.739 -2.446 11.223) 11.808 4.988 ( 0.896 -0.734 0.547) 1.281 5.074 ( 1.776 1.773 -15.764) 15.962 5.283 ( 1.278 -1.161 -0.577) 1.821 5.390 ( 5.212 7.096 -3.836) 9.604 5.461 ( 3.995 0.945 -5.014) 6.480 5.542 ( 7.125 -4.204 -5.829) 10.120 5.602 ( -0.339 -4.424 -3.417) 5.600 5.800 ( 9.668 -0.515 -1.752) 9.839 5.857 ( 14.232 7.980 -1.560) 16.391 6.134 ( 1.899 15.160 0.459) 15.285 6.196 ( -0.280 3.767 2.017) 4.282 6.283 ( -7.830 -8.210 -0.020) 11.345 6.365 ( -0.500 1.978 -0.364) 2.073 6.426 ( 2.255 -6.042 1.046) 6.533 6.546 ( -7.051 -9.378 1.077) 11.783 6.644 ( 0.290 8.521 2.164) 8.797 6.807 ( -9.251 4.299 -0.692) 10.224 7.129 ( -7.133 -0.442 6.030) 9.351 7.301 ( 0.633 -2.430 1.568) 2.960 7.678 ( -4.087 -3.254 2.538) 5.808 7.866 ( -1.698 -1.776 0.082) 2.459 7.879 ( 2.937 0.033 0.516) 2.982 8.044 ( -1.028 -1.084 -0.630) 1.621 8.295 ( 1.642 1.723 3.509) 4.240 8.335 ( -0.810 1.174 5.680) 5.857 8.543 ( 4.436 -1.798 -1.088) 4.909 8.604 ( -0.689 -2.014 2.526) 3.303 8.804 ( -4.445 1.640 -6.060) 7.693 9.039 ( 1.660 0.443 -1.788) 2.479 9.163 ( 1.460 -0.970 -0.753) 1.908 9.600 ( 1.479 -2.290 -0.060) 2.726 9.675 ( 8.431 8.494 0.873) 11.999 9.901 ( -4.893 -6.474 3.783) 8.953 9.964 ( -1.443 1.852 -0.844) 2.494 10.135 ( 5.017 -0.989 -2.498) 5.691 10.220 ( -1.066 -3.775 0.674) 3.980 10.266 ( 2.524 7.152 -4.438) 8.787 10.395 ( -3.103 -2.448 -3.630) 5.367 10.456 ( -0.234 -0.877 -0.712) 1.153 10.524 ( -1.711 -1.481 -0.637) 2.350 10.836 ( -0.768 1.007 2.966) 3.226 11.147 ( -0.190 -0.654 5.077) 5.123 11.264 ( -0.747 0.487 -0.977) 1.322 11.331 ( 3.060 3.149 0.265) 4.399 15.001 ( -6.222 -2.836 1.978) 7.118 15.905 ( 2.590 -4.196 -3.663) 6.143 16.188 ( -2.682 6.674 -3.139) 7.847 16.622 ( 2.389 0.485 1.447) 2.834 ======================= Grid point 31 (20/59) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 12.147 -12.147 -0.000) 17.178 1.462 ( 4.871 -4.871 -0.000) 6.888 1.970 ( -3.000 3.000 0.000) 4.243 2.069 ( 6.678 -6.678 -0.000) 9.444 2.095 ( 11.093 -11.093 -0.000) 15.687 2.216 ( 0.662 -0.662 -0.000) 0.936 2.645 ( -3.128 3.128 0.000) 4.423 2.699 ( 13.686 -13.686 -0.000) 19.355 2.722 ( -2.574 2.574 0.000) 3.640 2.894 ( -3.171 3.171 0.000) 4.484 3.135 ( 1.918 -1.918 -0.000) 2.712 3.193 ( -6.533 6.533 0.000) 9.239 3.419 ( 3.713 -3.713 -0.000) 5.250 3.526 ( 3.434 -3.434 -0.000) 4.856 3.580 ( 1.088 -1.088 -0.000) 1.538 3.673 ( -2.089 2.089 0.000) 2.954 3.758 ( -3.587 3.587 0.000) 5.073 3.884 ( -2.387 2.387 0.000) 3.376 4.008 ( -3.874 3.874 0.000) 5.479 4.187 ( -5.718 5.718 0.000) 8.087 4.459 ( -2.435 2.435 0.000) 3.444 4.489 ( -4.783 4.783 0.000) 6.764 4.589 ( -2.496 2.496 0.000) 3.530 4.771 ( 0.512 -0.512 -0.000) 0.723 4.953 ( 0.702 -0.702 -0.000) 0.992 4.959 ( -1.426 1.426 0.000) 2.016 5.272 ( -0.048 0.048 0.000) 0.068 5.390 ( 5.895 -5.895 -0.000) 8.336 5.417 ( -0.387 0.387 0.000) 0.548 5.418 ( 1.722 -1.722 -0.000) 2.436 5.523 ( 5.301 -5.301 -0.000) 7.496 5.705 ( 8.247 -8.247 -0.000) 11.663 5.961 ( 3.019 -3.019 -0.000) 4.270 6.081 ( 4.591 -4.591 -0.000) 6.493 6.272 ( 8.732 -8.732 -0.000) 12.348 6.274 ( -2.069 2.069 0.000) 2.927 6.398 ( -5.729 5.729 0.000) 8.102 6.451 ( -7.297 7.297 0.000) 10.320 6.462 ( -4.231 4.231 0.000) 5.984 6.787 ( -5.297 5.297 0.000) 7.492 6.861 ( -6.092 6.092 0.000) 8.615 7.236 ( -7.611 7.611 0.000) 10.764 7.268 ( 3.559 -3.559 -0.000) 5.033 7.672 ( -0.107 0.107 0.000) 0.151 7.857 ( -0.244 0.244 0.000) 0.345 7.870 ( 1.185 -1.185 -0.000) 1.675 8.035 ( -0.318 0.318 0.000) 0.449 8.352 ( -2.467 2.467 0.000) 3.488 8.427 ( 3.536 -3.536 -0.000) 5.001 8.446 ( 1.575 -1.575 -0.000) 2.227 8.561 ( 3.928 -3.928 -0.000) 5.555 8.830 ( -5.714 5.714 0.000) 8.081 9.024 ( 0.960 -0.960 -0.000) 1.357 9.126 ( 3.017 -3.017 -0.000) 4.267 9.562 ( 2.772 -2.772 -0.000) 3.920 9.765 ( 1.572 -1.572 -0.000) 2.223 9.841 ( 1.411 -1.411 -0.000) 1.995 9.988 ( -2.671 2.671 0.000) 3.777 10.102 ( 1.401 -1.401 -0.000) 1.981 10.179 ( 2.238 -2.238 -0.000) 3.165 10.324 ( -0.519 0.519 0.000) 0.735 10.327 ( -1.885 1.885 0.000) 2.666 10.440 ( 0.601 -0.601 -0.000) 0.850 10.514 ( -0.432 0.432 0.000) 0.611 10.879 ( -1.683 1.683 0.000) 2.381 11.193 ( -0.862 0.862 0.000) 1.219 11.251 ( -0.004 0.004 0.000) 0.006 11.359 ( 0.062 -0.062 -0.000) 0.088 15.017 ( -3.051 3.051 0.000) 4.315 15.810 ( 4.456 -4.456 -0.000) 6.302 16.263 ( -6.456 6.456 0.000) 9.130 16.624 ( 1.751 -1.751 -0.000) 2.477 ======================= Grid point 39 (21/59) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 0.000 -0.000 -0.000) 0.000 1.595 ( 0.000 -0.000 -0.000) 0.000 1.887 ( 0.000 -0.000 -0.000) 0.000 2.159 ( 0.000 -0.000 -0.000) 0.000 2.214 ( 0.000 -0.000 -0.000) 0.000 2.344 ( 0.000 -0.000 -0.000) 0.000 2.583 ( 0.000 -0.000 -0.000) 0.000 2.642 ( 0.000 -0.000 -0.000) 0.000 2.851 ( 0.000 -0.000 -0.000) 0.000 2.911 ( 0.000 -0.000 -0.000) 0.000 3.079 ( 0.000 -0.000 -0.000) 0.000 3.164 ( 0.000 -0.000 -0.000) 0.000 3.500 ( 0.000 -0.000 -0.000) 0.000 3.632 ( -0.000 0.000 0.000) 0.000 3.634 ( 0.000 -0.000 -0.000) 0.000 3.635 ( 0.000 -0.000 -0.000) 0.000 3.655 ( 0.000 -0.000 -0.000) 0.000 3.831 ( 0.000 -0.000 -0.000) 0.000 3.941 ( 0.000 -0.000 -0.000) 0.000 4.060 ( 0.000 -0.000 -0.000) 0.000 4.411 ( 0.000 -0.000 -0.000) 0.000 4.418 ( 0.000 -0.000 -0.000) 0.000 4.560 ( 0.000 -0.000 -0.000) 0.000 4.782 ( 0.000 -0.000 -0.000) 0.000 4.943 ( 0.000 -0.000 -0.000) 0.000 4.962 ( 0.000 -0.000 -0.000) 0.000 5.272 ( 0.000 -0.000 -0.000) 0.000 5.369 ( 0.000 -0.000 -0.000) 0.000 5.445 ( 0.000 -0.000 -0.000) 0.000 5.565 ( 0.000 -0.000 -0.000) 0.000 5.608 ( 0.000 -0.000 -0.000) 0.000 5.871 ( 0.000 -0.000 -0.000) 0.000 6.018 ( 0.000 -0.000 -0.000) 0.000 6.100 ( -0.000 0.000 0.000) 0.000 6.180 ( 0.000 -0.000 -0.000) 0.000 6.259 ( -0.000 0.000 0.000) 0.000 6.344 ( 0.000 -0.000 -0.000) 0.000 6.452 ( 0.000 -0.000 -0.000) 0.000 6.496 ( 0.000 -0.000 -0.000) 0.000 6.691 ( 0.000 -0.000 -0.000) 0.000 6.706 ( 0.000 -0.000 -0.000) 0.000 7.115 ( 0.000 -0.000 -0.000) 0.000 7.321 ( 0.000 -0.000 -0.000) 0.000 7.663 ( 0.000 -0.000 -0.000) 0.000 7.854 ( 0.000 -0.000 -0.000) 0.000 7.906 ( 0.000 -0.000 -0.000) 0.000 8.029 ( 0.000 -0.000 -0.000) 0.000 8.303 ( 0.000 -0.000 -0.000) 0.000 8.424 ( 0.000 -0.000 -0.000) 0.000 8.583 ( 0.000 -0.000 -0.000) 0.000 8.621 ( 0.000 -0.000 -0.000) 0.000 8.689 ( -0.000 0.000 0.000) 0.000 9.036 ( 0.000 -0.000 -0.000) 0.000 9.171 ( 0.000 -0.000 -0.000) 0.000 9.605 ( 0.000 -0.000 -0.000) 0.000 9.793 ( 0.000 -0.000 -0.000) 0.000 9.857 ( 0.000 -0.000 -0.000) 0.000 9.944 ( 0.000 -0.000 -0.000) 0.000 10.157 ( 0.000 -0.000 -0.000) 0.000 10.221 ( 0.000 -0.000 -0.000) 0.000 10.273 ( 0.000 -0.000 -0.000) 0.000 10.309 ( 0.000 -0.000 -0.000) 0.000 10.449 ( 0.000 -0.000 -0.000) 0.000 10.506 ( 0.000 -0.000 -0.000) 0.000 10.852 ( 0.000 -0.000 -0.000) 0.000 11.180 ( 0.000 -0.000 -0.000) 0.000 11.252 ( 0.000 -0.000 -0.000) 0.000 11.360 ( 0.000 -0.000 -0.000) 0.000 14.972 ( 0.000 -0.000 -0.000) 0.000 15.900 ( 0.000 -0.000 -0.000) 0.000 16.141 ( 0.000 -0.000 -0.000) 0.000 16.650 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 78 (22/59) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 11.383 11.383 9.142) 18.512 1.442 ( 11.054 11.054 16.690) 22.868 1.678 ( 5.188 5.188 -3.426) 8.097 2.012 ( 12.243 12.243 8.418) 19.252 2.057 ( 4.240 4.240 3.674) 7.032 2.189 ( 5.167 5.167 9.888) 12.295 2.519 ( 1.992 1.992 11.053) 11.406 2.747 ( -3.421 -3.421 -0.996) 4.940 2.751 ( -4.803 -4.803 1.203) 6.898 3.023 ( -3.908 -3.908 1.715) 5.787 3.203 ( 0.084 0.084 4.826) 4.828 3.326 ( -6.865 -6.865 -3.810) 10.429 3.353 ( -1.453 -1.453 -1.069) 2.316 3.498 ( 3.199 3.199 4.085) 6.096 3.581 ( -3.343 -3.343 -0.997) 4.831 3.735 ( 0.401 0.401 0.904) 1.067 3.807 ( -1.288 -1.288 -0.448) 1.876 3.849 ( 1.646 1.646 -3.377) 4.102 4.078 ( -0.127 -0.127 -0.678) 0.701 4.273 ( -2.388 -2.388 0.929) 3.503 4.377 ( -5.924 -5.924 -7.905) 11.519 4.507 ( -4.324 -4.324 -10.788) 12.401 4.588 ( -3.921 -3.921 -7.573) 9.386 4.613 ( 0.063 0.063 -3.340) 3.341 4.935 ( -1.910 -1.910 -1.142) 2.933 5.128 ( 6.849 6.849 -1.798) 9.851 5.151 ( 3.622 3.622 -3.571) 6.244 5.222 ( 6.138 6.138 -0.095) 8.681 5.387 ( 4.808 4.808 4.886) 8.373 5.550 ( 3.314 3.314 1.824) 5.029 5.648 ( 1.312 1.312 5.386) 5.697 5.714 ( -0.044 -0.044 14.946) 14.947 5.875 ( 2.449 2.449 4.526) 5.699 5.971 ( 7.276 7.276 -3.484) 10.863 6.012 ( 5.727 5.727 2.447) 8.460 6.254 ( -2.721 -2.721 0.022) 3.848 6.497 ( -2.712 -2.712 2.263) 4.454 6.642 ( -5.559 -5.559 1.385) 7.983 6.778 ( -10.444 -10.444 -2.403) 14.964 6.913 ( -6.909 -6.909 -1.826) 9.939 6.925 ( -2.177 -2.177 -5.210) 6.052 7.166 ( 3.690 3.690 1.612) 5.462 7.341 ( -9.266 -9.266 -8.443) 15.588 7.633 ( -0.038 -0.038 2.158) 2.158 7.835 ( -1.328 -1.328 -2.958) 3.504 7.861 ( -0.220 -0.220 -1.408) 1.442 7.987 ( 1.847 1.847 -5.080) 5.712 8.132 ( 1.779 1.779 -1.975) 3.198 8.299 ( 4.203 4.203 -4.458) 7.430 8.414 ( 2.524 2.524 -0.881) 3.676 8.661 ( -3.631 -3.631 5.398) 7.450 8.972 ( -1.727 -1.727 1.105) 2.681 8.994 ( 2.386 2.386 2.209) 4.033 9.119 ( 1.858 1.858 4.191) 4.947 9.447 ( 3.993 3.993 -1.042) 5.742 9.705 ( 1.117 1.117 -0.819) 1.779 9.759 ( 1.439 1.439 -0.739) 2.166 10.043 ( -0.123 -0.123 -1.868) 1.876 10.142 ( -0.249 -0.249 2.799) 2.821 10.145 ( -1.446 -1.446 1.339) 2.444 10.368 ( 0.443 0.443 1.880) 1.981 10.446 ( 1.427 1.427 5.013) 5.404 10.449 ( 0.104 0.104 1.653) 1.660 10.515 ( 0.499 0.499 0.357) 0.791 10.751 ( 3.243 3.243 -7.266) 8.593 11.059 ( -0.874 -0.874 -6.763) 6.875 11.319 ( -0.524 -0.524 -1.503) 1.676 11.339 ( 0.082 0.082 -1.036) 1.042 15.138 ( -6.906 -6.906 3.135) 10.257 15.911 ( -0.781 -0.781 8.236) 8.310 16.471 ( -4.291 -4.291 0.869) 6.130 16.500 ( 2.888 2.888 -4.293) 5.925 ======================= Grid point 79 (23/59) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 1.412 3.098 5.100) 6.132 1.715 ( 12.629 7.192 5.899) 15.685 1.827 ( 2.645 11.207 3.397) 12.006 2.072 ( 7.470 -3.212 -1.469) 8.263 2.155 ( 4.067 0.442 -0.044) 4.091 2.416 ( -4.764 6.603 7.619) 11.151 2.703 ( -2.410 -1.316 1.556) 3.156 2.760 ( -2.587 -0.419 8.474) 8.870 2.785 ( -4.076 4.977 8.904) 10.985 3.003 ( -5.323 -1.465 0.402) 5.536 3.171 ( -6.444 -6.498 -4.306) 10.114 3.254 ( -2.116 -1.307 -0.148) 2.492 3.360 ( 1.222 2.782 4.173) 5.162 3.494 ( 0.323 -3.915 -0.553) 3.967 3.573 ( -2.349 0.251 -1.526) 2.812 3.738 ( 2.408 -0.312 1.914) 3.092 3.792 ( -0.962 1.745 -0.440) 2.040 3.901 ( 0.529 3.837 4.139) 5.668 4.033 ( -1.981 -2.977 -2.127) 4.161 4.126 ( 1.508 -8.254 -5.279) 9.913 4.276 ( -8.779 0.255 -5.014) 10.113 4.352 ( 1.011 -3.620 -4.886) 6.164 4.415 ( -1.319 -2.895 -5.379) 6.249 4.600 ( -2.939 2.697 -1.545) 4.277 4.861 ( -0.716 -3.683 -3.546) 5.162 5.139 ( 11.226 3.022 -1.435) 11.714 5.182 ( 7.614 2.612 -2.321) 8.377 5.342 ( 14.401 5.888 2.320) 15.730 5.559 ( 5.243 6.107 2.547) 8.442 5.616 ( 7.168 0.757 5.121) 8.842 5.744 ( 3.791 4.492 4.443) 7.368 5.920 ( 9.443 1.174 -3.415) 10.110 5.940 ( -2.190 7.907 7.770) 11.300 6.032 ( -0.458 -1.555 11.444) 11.558 6.151 ( -1.448 11.660 -3.421) 12.238 6.256 ( -2.231 -0.936 2.628) 3.572 6.423 ( -5.089 -7.327 -3.481) 9.576 6.522 ( -5.979 -12.396 -1.943) 13.899 6.629 ( -7.084 -4.936 -2.415) 8.965 6.704 ( -2.146 -9.438 -0.524) 9.693 6.886 ( -10.136 2.555 -5.830) 11.969 7.071 ( -6.606 -10.347 -6.411) 13.849 7.239 ( 0.331 2.831 1.095) 3.053 7.678 ( -0.029 -0.190 2.782) 2.789 7.793 ( 1.914 -1.119 -0.070) 2.218 7.838 ( 0.238 1.916 -3.002) 3.569 7.956 ( -1.176 2.583 -3.262) 4.324 8.151 ( -0.120 1.658 1.227) 2.066 8.280 ( 0.185 1.310 -4.079) 4.288 8.440 ( 4.276 2.237 -0.493) 4.851 8.654 ( -4.773 -3.566 1.067) 6.053 8.986 ( 1.126 -0.509 2.907) 3.159 9.054 ( 0.686 1.838 1.667) 2.575 9.173 ( 0.992 0.208 1.280) 1.633 9.490 ( 4.429 3.780 -1.051) 5.917 9.665 ( 3.347 -3.058 -0.007) 4.534 9.811 ( -3.581 4.126 -0.632) 5.500 10.027 ( 0.499 0.623 -0.980) 1.264 10.114 ( 3.002 -3.300 1.564) 4.728 10.224 ( -1.595 3.058 3.181) 4.692 10.374 ( 0.583 -1.939 -0.048) 2.025 10.463 ( 0.170 0.165 0.726) 0.764 10.535 ( 2.290 -0.351 3.091) 3.863 10.557 ( 1.558 2.232 3.437) 4.385 10.725 ( 0.621 3.005 -1.949) 3.636 10.938 ( -0.463 -0.511 -8.146) 8.175 11.262 ( 3.163 -2.535 -1.375) 4.280 11.341 ( -1.887 1.057 -0.846) 2.322 15.090 ( -11.565 -4.685 1.735) 12.598 16.010 ( 0.444 0.746 5.479) 5.548 16.391 ( 4.465 -4.589 -1.219) 6.518 16.498 ( -2.020 2.391 -2.441) 3.969 ======================= Grid point 80 (24/59) ======================= q-point: (-0.62 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 1.267 0.000 0.000) 1.267 1.874 ( -0.389 0.000 -0.000) 0.389 1.933 ( 1.271 0.000 0.000) 1.271 1.990 ( 16.167 0.000 0.000) 16.167 2.119 ( 3.023 0.000 0.000) 3.023 2.560 ( -5.339 0.000 0.000) 5.339 2.687 ( -5.115 0.000 0.000) 5.115 2.888 ( -10.315 -0.000 0.000) 10.315 2.889 ( 0.329 0.000 -0.000) 0.329 2.995 ( -4.389 0.000 -0.000) 4.389 3.039 ( -4.305 0.000 0.000) 4.305 3.229 ( -3.387 0.000 0.000) 3.387 3.406 ( -1.731 0.000 0.000) 1.731 3.480 ( -0.772 0.000 0.000) 0.772 3.554 ( -3.273 0.000 0.000) 3.273 3.772 ( 2.021 0.000 0.000) 2.021 3.809 ( 4.505 0.000 0.000) 4.505 3.967 ( -2.600 0.000 0.000) 2.600 4.015 ( 0.248 0.000 0.000) 0.248 4.068 ( 5.911 0.000 0.000) 5.911 4.150 ( -0.227 0.000 0.000) 0.227 4.249 ( -8.320 0.000 0.000) 8.320 4.392 ( -1.635 0.000 0.000) 1.635 4.631 ( -2.438 0.000 0.000) 2.438 4.779 ( 0.146 0.000 -0.000) 0.146 5.170 ( 7.516 -0.000 -0.000) 7.516 5.171 ( 14.325 0.000 0.000) 14.325 5.403 ( 18.701 0.000 0.000) 18.701 5.585 ( 6.316 0.000 0.000) 6.316 5.687 ( 13.415 0.000 0.000) 13.415 5.812 ( 2.854 0.000 0.000) 2.854 6.001 ( -1.524 0.000 0.000) 1.524 6.103 ( 0.784 0.000 0.000) 0.784 6.134 ( -1.590 0.000 -0.000) 1.590 6.203 ( -2.654 0.000 0.000) 2.654 6.240 ( -2.142 -0.000 -0.000) 2.142 6.298 ( -3.362 0.000 -0.000) 3.362 6.320 ( -3.443 -0.000 0.000) 3.443 6.580 ( -6.091 0.000 0.000) 6.091 6.677 ( -6.862 0.000 0.000) 6.862 6.815 ( -13.033 0.000 0.000) 13.033 6.951 ( -4.394 0.000 0.000) 4.394 7.270 ( -0.649 0.000 0.000) 0.649 7.691 ( 3.597 0.000 0.000) 3.597 7.792 ( 0.058 0.000 0.000) 0.058 7.833 ( 1.704 0.000 0.000) 1.704 7.955 ( -3.932 0.000 0.000) 3.932 8.195 ( -0.740 0.000 0.000) 0.740 8.234 ( -0.743 -0.000 -0.000) 0.743 8.455 ( 4.629 0.000 0.000) 4.629 8.628 ( -4.977 0.000 0.000) 4.977 9.010 ( 2.988 0.000 0.000) 2.988 9.083 ( -1.198 0.000 0.000) 1.198 9.179 ( 1.064 0.000 0.000) 1.064 9.512 ( 5.372 0.000 0.000) 5.372 9.641 ( 1.646 0.000 0.000) 1.646 9.837 ( -4.041 0.000 0.000) 4.041 10.025 ( 0.695 0.000 0.000) 0.695 10.101 ( 3.402 0.000 0.000) 3.402 10.306 ( -0.122 0.000 0.000) 0.122 10.322 ( -0.397 0.000 0.000) 0.397 10.473 ( 0.459 0.000 0.000) 0.459 10.551 ( 3.592 0.000 0.000) 3.592 10.603 ( 1.561 0.000 0.000) 1.561 10.766 ( -1.668 0.000 0.000) 1.668 10.842 ( 1.217 0.000 0.000) 1.217 11.230 ( 3.383 0.000 0.000) 3.383 11.342 ( -1.807 0.000 0.000) 1.807 15.067 ( -13.330 0.000 0.000) 13.330 16.065 ( -0.095 0.000 0.000) 0.095 16.339 ( 7.320 0.000 0.000) 7.320 16.497 ( -2.430 0.000 0.000) 2.430 ======================= Grid point 85 (25/59) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 22.739 -0.000 -0.000) 22.739 0.735 ( 23.338 -0.000 -0.000) 23.338 1.487 ( 47.264 -0.000 -0.000) 47.264 1.803 ( 7.576 -0.000 -0.000) 7.576 1.919 ( 5.846 -0.000 -0.000) 5.846 1.933 ( -1.964 0.000 0.000) 1.964 2.370 ( -2.654 0.000 0.000) 2.654 2.801 ( -3.078 0.000 0.000) 3.078 2.879 ( -1.995 0.000 0.000) 1.995 3.077 ( -0.611 0.000 0.000) 0.611 3.091 ( -1.651 0.000 0.000) 1.651 3.346 ( 3.399 -0.000 -0.000) 3.399 3.363 ( 7.005 -0.000 -0.000) 7.005 3.608 ( -2.443 0.000 0.000) 2.443 3.642 ( -4.053 0.000 0.000) 4.053 3.655 ( -0.128 0.000 0.000) 0.128 3.934 ( 0.309 -0.000 -0.000) 0.309 3.937 ( -3.727 0.000 0.000) 3.727 4.062 ( 3.540 -0.000 -0.000) 3.540 4.310 ( 1.684 -0.000 -0.000) 1.684 4.623 ( -1.639 0.000 0.000) 1.639 4.687 ( -11.867 0.000 0.000) 11.867 4.833 ( -5.203 0.000 0.000) 5.203 4.844 ( -0.658 0.000 0.000) 0.658 4.987 ( -1.930 0.000 0.000) 1.930 5.002 ( -1.970 0.000 0.000) 1.970 5.097 ( -1.178 0.000 0.000) 1.178 5.219 ( 4.116 -0.000 -0.000) 4.116 5.289 ( 4.274 -0.000 -0.000) 4.274 5.331 ( -8.002 0.000 0.000) 8.002 5.533 ( -2.886 0.000 0.000) 2.886 5.569 ( -1.024 0.000 0.000) 1.024 5.593 ( -2.283 0.000 0.000) 2.283 5.712 ( 0.788 -0.000 -0.000) 0.788 5.914 ( 16.483 -0.000 -0.000) 16.483 6.382 ( 0.989 -0.000 -0.000) 0.989 6.424 ( 0.559 -0.000 -0.000) 0.559 6.658 ( -1.437 0.000 0.000) 1.437 6.929 ( -8.468 0.000 0.000) 8.468 7.016 ( -4.501 0.000 0.000) 4.501 7.095 ( 2.010 -0.000 -0.000) 2.010 7.098 ( -4.520 0.000 0.000) 4.520 7.602 ( -10.209 0.000 0.000) 10.209 7.654 ( 4.419 -0.000 -0.000) 4.419 7.895 ( -3.048 0.000 0.000) 3.048 8.010 ( -0.602 0.000 0.000) 0.602 8.027 ( 1.066 -0.000 -0.000) 1.066 8.157 ( 3.793 -0.000 -0.000) 3.793 8.335 ( 7.920 -0.000 -0.000) 7.920 8.417 ( 2.073 -0.000 -0.000) 2.073 8.664 ( -5.972 0.000 0.000) 5.972 8.781 ( 0.790 -0.000 -0.000) 0.790 8.965 ( 3.214 -0.000 -0.000) 3.214 9.021 ( 1.962 -0.000 -0.000) 1.962 9.406 ( 5.764 -0.000 -0.000) 5.764 9.607 ( -4.829 0.000 0.000) 4.829 9.858 ( 7.028 -0.000 -0.000) 7.028 10.041 ( -5.945 0.000 0.000) 5.945 10.151 ( 1.468 -0.000 -0.000) 1.468 10.163 ( -4.166 0.000 0.000) 4.166 10.277 ( -0.559 0.000 0.000) 0.559 10.372 ( 1.250 -0.000 -0.000) 1.250 10.399 ( 1.673 -0.000 -0.000) 1.673 10.534 ( 1.841 -0.000 -0.000) 1.841 10.968 ( -1.382 0.000 0.000) 1.382 11.229 ( 0.263 -0.000 -0.000) 0.263 11.265 ( -2.158 0.000 0.000) 2.158 11.303 ( -3.004 0.000 0.000) 3.004 15.431 ( 2.925 -0.000 -0.000) 2.925 15.485 ( 0.036 -0.000 -0.000) 0.036 16.434 ( -2.402 0.000 0.000) 2.402 16.592 ( -3.220 0.000 0.000) 3.220 ======================= Grid point 88 (26/59) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( -0.976 -0.976 3.547) 3.806 1.873 ( 2.124 2.124 2.497) 3.906 1.881 ( 2.198 2.198 -0.309) 3.124 2.159 ( -0.997 -0.997 -1.738) 2.238 2.220 ( 8.157 8.157 2.439) 11.791 2.429 ( 1.992 1.992 0.183) 2.823 2.706 ( -2.181 -2.181 -4.564) 5.509 2.736 ( -3.491 -3.491 6.107) 7.853 2.920 ( -1.282 -1.282 8.335) 8.530 2.940 ( -2.835 -2.835 -2.042) 4.500 3.030 ( -4.926 -4.926 -3.342) 7.726 3.202 ( -1.780 -1.780 -1.017) 2.715 3.401 ( -0.102 -0.102 -0.441) 0.464 3.477 ( -2.382 -2.382 -3.603) 4.932 3.513 ( -1.870 -1.870 2.994) 3.994 3.799 ( 1.293 1.293 0.678) 1.950 3.825 ( 3.391 3.391 2.155) 5.257 3.955 ( -2.689 -2.689 -3.527) 5.186 4.021 ( 0.443 0.443 5.862) 5.895 4.100 ( -2.719 -2.719 -1.211) 4.031 4.128 ( 0.746 0.746 5.597) 5.695 4.260 ( -1.840 -1.840 -9.987) 10.320 4.359 ( -0.548 -0.548 -0.252) 0.815 4.593 ( 0.174 0.174 1.227) 1.251 4.789 ( -2.934 -2.934 -0.531) 4.183 5.250 ( 6.355 6.355 0.975) 9.041 5.262 ( 6.608 6.608 -2.033) 9.564 5.602 ( 11.796 11.796 0.956) 16.709 5.673 ( 7.735 7.735 -1.157) 10.999 5.764 ( 5.006 5.006 2.324) 7.452 5.880 ( 2.252 2.252 4.836) 5.790 5.912 ( 5.920 5.920 -10.631) 13.532 5.982 ( 4.933 4.933 1.420) 7.119 6.052 ( 6.303 6.303 -5.861) 10.669 6.215 ( -4.531 -4.531 -9.460) 11.426 6.262 ( -2.815 -2.815 11.602) 12.267 6.308 ( -5.434 -5.434 6.001) 9.750 6.383 ( -7.202 -7.202 -3.053) 10.633 6.505 ( -3.966 -3.966 -3.361) 6.539 6.637 ( -8.857 -8.857 1.251) 12.587 6.674 ( -8.266 -8.266 1.421) 11.777 6.925 ( -4.805 -4.805 -1.652) 6.993 7.262 ( 0.712 0.712 0.531) 1.139 7.749 ( 2.088 2.088 3.385) 4.492 7.769 ( 1.657 1.657 -6.345) 6.764 7.870 ( -1.068 -1.068 7.239) 7.395 7.900 ( -1.797 -1.797 -1.078) 2.761 8.185 ( 0.955 0.955 2.349) 2.709 8.224 ( -0.706 -0.706 -3.208) 3.360 8.492 ( 3.178 3.178 -0.019) 4.494 8.592 ( -3.443 -3.443 -0.373) 4.884 9.048 ( 0.797 0.797 2.785) 3.004 9.057 ( 0.445 0.445 -2.344) 2.427 9.188 ( 0.103 0.103 0.143) 0.205 9.549 ( 5.114 5.114 -0.392) 7.243 9.672 ( -0.396 -0.396 -1.732) 1.820 9.786 ( -1.781 -1.781 2.340) 3.438 10.022 ( 1.106 1.106 -1.355) 2.069 10.144 ( -0.879 -0.879 1.185) 1.717 10.277 ( 2.194 2.194 2.558) 4.021 10.344 ( -1.274 -1.274 -2.736) 3.276 10.478 ( 0.143 0.143 0.601) 0.634 10.584 ( 1.893 1.893 -3.480) 4.391 10.615 ( 0.208 0.208 4.944) 4.953 10.742 ( -0.019 -0.019 -1.024) 1.025 10.852 ( 1.362 1.362 -0.260) 1.944 11.283 ( 1.108 1.108 -0.396) 1.617 11.306 ( -0.066 -0.066 -1.141) 1.145 14.965 ( -8.192 -8.192 1.545) 11.688 16.065 ( -0.066 -0.066 1.264) 1.267 16.409 ( 2.897 2.897 -7.561) 8.599 16.463 ( -0.496 -0.496 4.417) 4.473 ======================= Grid point 89 (27/59) ======================= q-point: (-0.62 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( -0.762 -3.557 -0.825) 3.730 1.891 ( 3.674 -1.837 0.731) 4.172 1.939 ( -1.474 -0.652 3.572) 3.919 2.094 ( -0.027 2.298 -6.125) 6.542 2.275 ( 15.447 -3.154 1.536) 15.840 2.455 ( -2.384 -1.988 -5.724) 6.511 2.592 ( -4.735 4.041 -3.914) 7.353 2.767 ( -5.202 -2.276 -0.840) 5.740 2.807 ( 0.254 -4.575 -5.711) 7.322 2.953 ( -2.165 -2.421 0.327) 3.264 3.015 ( -5.000 2.959 3.093) 6.582 3.196 ( -2.179 1.247 0.461) 2.552 3.404 ( 1.455 0.462 0.047) 1.528 3.445 ( -0.982 1.222 0.209) 1.581 3.530 ( -3.985 -1.151 3.698) 5.557 3.774 ( 2.234 -0.496 -3.887) 4.510 3.846 ( 1.605 -3.174 -2.451) 4.320 3.932 ( -1.551 4.905 0.953) 5.232 4.016 ( 2.433 -7.373 -7.091) 10.515 4.074 ( -0.335 0.741 5.034) 5.099 4.152 ( -6.924 -0.258 5.433) 8.805 4.313 ( 1.549 5.244 3.692) 6.598 4.386 ( 0.347 1.467 5.780) 5.973 4.565 ( -4.209 -0.957 -2.611) 5.045 4.832 ( -0.102 0.015 7.361) 7.362 5.283 ( 7.073 -0.028 -0.713) 7.109 5.348 ( 8.463 1.133 2.644) 8.938 5.608 ( 9.739 -1.540 -10.993) 14.767 5.668 ( 11.872 4.972 -5.302) 13.920 5.764 ( 6.862 -1.765 -9.162) 11.582 5.830 ( 1.280 -4.012 -4.596) 6.234 5.912 ( 1.590 2.237 -8.638) 9.064 6.003 ( -3.716 -0.750 -7.707) 8.589 6.083 ( 3.120 5.641 1.173) 6.552 6.139 ( 0.851 5.903 0.741) 6.010 6.273 ( -4.991 1.196 1.828) 5.448 6.313 ( -0.012 -4.962 3.850) 6.281 6.367 ( 0.374 -4.528 5.627) 7.232 6.504 ( -6.089 5.621 4.116) 9.252 6.532 ( -6.742 -3.099 -0.932) 7.478 6.724 ( -14.893 -1.080 10.162) 18.062 6.907 ( -2.792 1.843 3.024) 4.510 7.268 ( 0.257 -0.584 0.129) 0.651 7.688 ( 0.033 -0.523 -4.920) 4.948 7.823 ( 3.703 1.027 2.636) 4.660 7.865 ( -0.992 -1.726 0.282) 2.011 7.966 ( -1.736 -2.166 7.743) 8.225 8.173 ( 0.147 -1.112 -0.993) 1.498 8.248 ( -1.392 2.111 2.789) 3.765 8.521 ( 3.583 -0.029 0.775) 3.666 8.569 ( -2.930 0.338 0.348) 2.969 8.994 ( -0.056 -0.467 -5.373) 5.394 9.080 ( 0.901 -0.050 0.047) 0.904 9.186 ( 0.353 -0.078 -0.399) 0.539 9.599 ( 5.487 -0.906 0.134) 5.563 9.658 ( 1.990 3.704 -0.005) 4.205 9.793 ( -4.819 -3.043 2.578) 6.255 10.017 ( 0.077 1.366 -1.833) 2.287 10.146 ( 1.650 -1.149 1.327) 2.409 10.267 ( 0.208 -2.716 -3.580) 4.498 10.337 ( 0.287 2.893 0.236) 2.917 10.476 ( 0.350 -0.554 -0.469) 0.806 10.546 ( 1.268 1.201 -3.724) 4.114 10.624 ( 1.984 -3.015 -5.082) 6.233 10.716 ( -2.135 1.644 2.471) 3.656 10.942 ( 0.858 -0.185 7.609) 7.660 11.280 ( 2.065 0.423 -0.095) 2.110 11.319 ( -0.545 1.395 0.321) 1.532 14.922 ( -7.993 -1.604 2.259) 8.460 16.037 ( 0.354 -1.385 -3.533) 3.811 16.344 ( 0.410 3.756 -6.610) 7.613 16.531 ( 1.477 -0.559 4.842) 5.093 ======================= Grid point 90 (28/59) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 3.331 -3.331 -2.286) 5.235 1.724 ( 8.671 -8.671 -12.947) 17.833 1.935 ( 7.933 -7.933 3.731) 11.823 2.089 ( -4.012 4.012 -5.126) 7.647 2.195 ( 7.003 -7.003 -1.803) 10.067 2.301 ( 1.883 -1.883 -5.813) 6.393 2.640 ( 1.555 -1.555 -5.163) 5.612 2.654 ( -3.612 3.612 1.729) 5.393 2.731 ( 4.898 -4.898 -0.736) 6.966 2.932 ( -1.971 1.971 -1.669) 3.249 3.131 ( -6.281 6.281 3.422) 9.519 3.204 ( -0.660 0.660 -3.147) 3.283 3.384 ( 3.457 -3.457 1.656) 5.162 3.498 ( -1.976 1.976 2.396) 3.681 3.564 ( 0.843 -0.843 -0.272) 1.222 3.739 ( -2.189 2.189 -0.337) 3.114 3.753 ( 1.588 -1.588 -3.801) 4.414 3.879 ( 0.878 -0.878 -1.171) 1.707 4.011 ( -3.628 3.628 0.418) 5.147 4.183 ( -3.724 3.724 0.574) 5.297 4.253 ( -2.824 2.824 7.976) 8.920 4.433 ( -1.679 1.679 9.998) 10.276 4.518 ( -1.173 1.173 5.857) 6.088 4.549 ( -3.645 3.645 -0.742) 5.208 4.926 ( 0.830 -0.830 5.128) 5.260 5.253 ( 3.366 -3.366 0.802) 4.828 5.300 ( 5.054 -5.054 -9.507) 11.894 5.409 ( 5.325 -5.325 -1.975) 7.786 5.560 ( 7.267 -7.267 -7.558) 12.757 5.627 ( 1.372 -1.372 -8.434) 8.654 5.643 ( -1.544 1.544 -10.525) 10.749 5.770 ( 5.220 -5.220 -6.625) 9.919 5.956 ( 2.342 -2.342 -0.213) 3.319 6.124 ( 1.143 -1.143 -3.348) 3.718 6.204 ( 8.460 -8.460 4.879) 12.921 6.224 ( 0.643 -0.643 3.339) 3.460 6.393 ( -6.089 6.089 1.285) 8.706 6.431 ( -8.174 8.174 0.915) 11.596 6.502 ( -4.815 4.815 -2.102) 7.126 6.735 ( -5.933 5.933 4.790) 9.661 6.826 ( -5.285 5.285 3.372) 8.199 7.080 ( -7.649 7.649 8.761) 13.920 7.251 ( 2.072 -2.072 0.353) 2.951 7.636 ( -0.128 0.128 -0.730) 0.752 7.845 ( 2.050 -2.050 1.785) 3.404 7.857 ( -0.122 0.122 0.236) 0.292 8.024 ( 0.712 -0.712 2.883) 3.054 8.186 ( 1.783 -1.783 5.595) 6.137 8.316 ( -1.924 1.924 2.527) 3.713 8.516 ( 3.587 -3.587 1.786) 5.377 8.584 ( -1.703 1.703 -1.672) 2.932 8.916 ( -1.806 1.806 -5.201) 5.795 9.053 ( 1.657 -1.657 -1.489) 2.776 9.166 ( 1.126 -1.126 -1.669) 2.307 9.558 ( 3.504 -3.504 0.232) 4.960 9.734 ( 0.842 -0.842 2.043) 2.365 9.779 ( -0.237 0.237 1.861) 1.891 10.013 ( -1.641 1.641 -1.404) 2.712 10.152 ( 1.528 -1.528 1.343) 2.544 10.170 ( 2.123 -2.123 -3.825) 4.862 10.358 ( -1.088 1.088 -1.583) 2.207 10.458 ( 0.506 -0.506 -0.762) 1.046 10.480 ( 0.871 -0.871 -7.977) 8.072 10.523 ( 0.088 -0.088 -1.143) 1.150 10.788 ( -0.324 0.324 4.839) 4.861 11.047 ( 0.256 -0.256 7.147) 7.156 11.293 ( -1.158 1.158 -0.284) 1.663 11.341 ( 0.051 -0.051 1.112) 1.115 14.974 ( -4.213 4.213 1.770) 6.215 15.937 ( 2.013 -2.013 -6.334) 6.945 16.330 ( -4.941 4.941 -4.185) 8.145 16.575 ( 2.045 -2.045 3.570) 4.594 ======================= Grid point 92 (29/59) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 18.020 -11.458 -0.000) 21.355 1.145 ( 17.995 -13.324 -0.000) 22.391 1.845 ( 2.639 2.536 -0.000) 3.659 1.949 ( 9.690 -2.645 -0.000) 10.045 2.063 ( 6.457 -2.840 -0.000) 7.054 2.105 ( 18.689 -3.509 -0.000) 19.015 2.402 ( 11.425 -3.612 -0.000) 11.983 2.726 ( -5.086 2.086 0.000) 5.498 2.845 ( 2.893 3.998 0.000) 4.935 3.052 ( 1.114 3.642 0.000) 3.808 3.097 ( -0.191 -1.699 -0.000) 1.710 3.357 ( 0.110 1.615 0.000) 1.619 3.447 ( -0.666 5.739 0.000) 5.778 3.486 ( 0.867 2.031 0.000) 2.208 3.581 ( 1.848 1.153 -0.000) 2.179 3.686 ( -3.505 -0.809 0.000) 3.597 3.871 ( -0.104 3.825 0.000) 3.826 3.930 ( -1.077 0.222 0.000) 1.100 4.098 ( 0.646 0.217 -0.000) 0.681 4.262 ( -4.948 3.943 0.000) 6.327 4.515 ( -3.258 0.028 0.000) 3.258 4.574 ( -8.475 -0.959 0.000) 8.530 4.729 ( -2.859 5.525 0.000) 6.221 4.823 ( -0.954 5.419 0.000) 5.502 4.966 ( 1.852 1.457 -0.000) 2.357 5.025 ( -5.976 -0.825 0.000) 6.033 5.086 ( -0.718 -10.685 -0.000) 10.709 5.247 ( -0.696 -1.581 -0.000) 1.727 5.299 ( -1.968 -4.222 -0.000) 4.658 5.402 ( 6.785 -4.058 -0.000) 7.906 5.470 ( -3.736 1.171 0.000) 3.916 5.522 ( 2.113 -0.106 -0.000) 2.116 5.630 ( -5.965 -6.932 -0.000) 9.146 5.838 ( -1.249 -14.276 -0.000) 14.331 6.158 ( 17.120 0.698 -0.000) 17.134 6.381 ( -2.259 -0.613 0.000) 2.341 6.405 ( 1.187 2.887 0.000) 3.121 6.604 ( -5.927 3.999 0.000) 7.150 6.771 ( -14.458 2.419 0.000) 14.659 6.797 ( -7.837 2.546 0.000) 8.240 7.079 ( -0.659 4.508 0.000) 4.556 7.192 ( 8.284 -0.908 -0.000) 8.333 7.429 ( -8.080 4.097 0.000) 9.060 7.716 ( 5.294 1.059 -0.000) 5.399 7.863 ( -1.145 -0.447 0.000) 1.229 7.942 ( 0.043 5.732 0.000) 5.732 8.060 ( 1.331 0.359 -0.000) 1.379 8.247 ( 3.708 -4.405 -0.000) 5.758 8.418 ( 0.064 -1.338 -0.000) 1.340 8.427 ( 0.573 3.370 0.000) 3.418 8.564 ( 3.018 2.826 -0.000) 4.135 8.872 ( -1.092 -7.156 -0.000) 7.239 8.996 ( -0.660 2.251 0.000) 2.346 9.039 ( 3.326 -1.605 -0.000) 3.693 9.501 ( 5.224 -0.954 -0.000) 5.311 9.561 ( -6.556 -5.480 0.000) 8.545 9.923 ( 3.946 2.262 -0.000) 4.548 9.998 ( -3.338 -3.531 -0.000) 4.859 10.082 ( -2.198 2.803 0.000) 3.562 10.183 ( 3.062 0.229 -0.000) 3.070 10.268 ( -2.779 -1.097 0.000) 2.987 10.392 ( 2.073 0.566 -0.000) 2.149 10.428 ( 1.878 -0.282 -0.000) 1.899 10.551 ( 1.778 1.358 -0.000) 2.237 10.932 ( -1.880 1.623 0.000) 2.483 11.224 ( -0.543 0.493 0.000) 0.733 11.253 ( -1.424 -1.695 -0.000) 2.214 11.274 ( -3.654 -2.273 0.000) 4.303 15.279 ( 2.496 14.183 0.000) 14.401 15.646 ( 2.798 -8.731 -0.000) 9.168 16.388 ( -6.351 1.286 0.000) 6.480 16.548 ( -1.577 -1.747 -0.000) 2.354 ======================= Grid point 93 (30/59) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 18.713 -0.000 9.247) 20.873 1.211 ( 17.570 -0.000 19.252) 26.064 1.811 ( 5.736 -0.000 -6.475) 8.651 1.971 ( 3.090 -0.000 2.590) 4.032 2.022 ( 8.458 -0.000 0.795) 8.495 2.122 ( 23.601 -0.000 5.554) 24.246 2.440 ( 7.712 -0.000 7.878) 11.024 2.744 ( -3.375 0.000 0.165) 3.379 2.875 ( 1.330 -0.000 -0.100) 1.333 3.077 ( 0.912 -0.000 0.742) 1.175 3.112 ( -0.539 0.000 3.296) 3.340 3.368 ( 1.132 -0.000 -0.589) 1.276 3.470 ( 5.969 -0.000 0.563) 5.996 3.500 ( -7.562 0.000 -4.010) 8.560 3.611 ( -1.203 0.000 1.887) 2.238 3.684 ( 0.778 0.000 1.241) 1.464 3.869 ( -0.845 -0.000 -5.640) 5.703 3.907 ( 0.556 -0.000 -2.161) 2.231 4.089 ( 0.369 -0.000 -0.271) 0.458 4.253 ( -3.843 0.000 -4.367) 5.817 4.503 ( -3.145 -0.000 -6.319) 7.058 4.519 ( -9.785 0.000 -2.805) 10.179 4.735 ( -3.764 0.000 -4.876) 6.160 4.821 ( 3.388 -0.000 -3.705) 5.020 4.935 ( -2.785 -0.000 -5.053) 5.769 4.945 ( -2.997 0.000 -1.348) 3.286 5.095 ( 0.821 -0.000 -0.865) 1.193 5.209 ( -2.040 0.000 0.248) 2.055 5.305 ( -2.566 0.000 4.841) 5.479 5.438 ( 2.468 0.000 7.396) 7.797 5.453 ( -2.892 0.000 2.300) 3.696 5.594 ( 0.241 0.000 5.723) 5.728 5.696 ( -2.973 0.000 7.965) 8.502 5.753 ( 1.048 0.000 8.317) 8.383 6.165 ( 15.855 -0.000 0.554) 15.864 6.332 ( -0.623 -0.000 -3.566) 3.620 6.475 ( -2.561 0.000 3.940) 4.699 6.627 ( -3.606 0.000 -0.505) 3.641 6.765 ( -13.349 0.000 -1.213) 13.404 6.824 ( -10.450 0.000 -0.731) 10.476 7.101 ( 0.444 -0.000 -1.441) 1.508 7.192 ( 8.030 -0.000 0.788) 8.068 7.419 ( -8.305 0.000 -5.384) 9.898 7.709 ( 4.703 -0.000 -1.750) 5.018 7.856 ( -1.907 0.000 -0.052) 1.907 7.951 ( 0.301 -0.000 -6.565) 6.572 8.045 ( 1.006 -0.000 -1.055) 1.458 8.186 ( 4.209 -0.000 -2.469) 4.880 8.392 ( 3.173 -0.000 -2.301) 3.919 8.439 ( 3.908 -0.000 -3.345) 5.144 8.624 ( -4.542 0.000 4.145) 6.149 8.839 ( 2.059 0.000 5.129) 5.526 8.995 ( 0.177 -0.000 -1.097) 1.111 9.063 ( 1.712 0.000 3.161) 3.595 9.473 ( 2.511 -0.000 -2.043) 3.237 9.545 ( -3.039 0.000 2.451) 3.904 9.930 ( 0.943 -0.000 -1.754) 1.991 9.976 ( -0.989 0.000 1.453) 1.758 10.085 ( -2.022 0.000 -2.266) 3.037 10.202 ( 2.053 -0.000 2.144) 2.969 10.275 ( -1.380 0.000 1.865) 2.320 10.412 ( 1.982 -0.000 2.254) 3.001 10.434 ( 1.754 -0.000 1.006) 2.022 10.551 ( 1.762 -0.000 -1.425) 2.266 10.875 ( 1.284 -0.000 -7.831) 7.935 11.158 ( -1.554 -0.000 -5.626) 5.837 11.217 ( -3.269 0.000 -0.284) 3.282 11.342 ( -1.816 0.000 4.458) 4.813 15.332 ( 3.944 -0.000 -6.414) 7.530 15.704 ( -1.811 0.000 14.694) 14.805 16.379 ( -3.207 0.000 -1.942) 3.749 16.542 ( -4.045 0.000 0.575) 4.085 ======================= Grid point 98 (31/59) ======================= q-point: (-0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( -0.000 -0.000 -1.396) 1.396 1.914 ( -0.000 -0.000 -14.859) 14.859 1.955 ( -0.000 -0.000 0.324) 0.324 2.014 ( -0.000 -0.000 7.045) 7.045 2.319 ( -0.000 -0.000 -7.173) 7.173 2.433 ( 0.000 0.000 -5.436) 5.436 2.515 ( 0.000 0.000 6.036) 6.036 2.648 ( -0.000 -0.000 -7.338) 7.338 2.828 ( -0.000 -0.000 4.725) 4.725 2.922 ( -0.000 -0.000 -3.131) 3.131 3.013 ( 0.000 0.000 3.692) 3.692 3.180 ( -0.000 -0.000 -0.572) 0.572 3.439 ( 0.000 0.000 2.245) 2.245 3.482 ( -0.000 -0.000 4.890) 4.890 3.558 ( -0.000 -0.000 4.378) 4.378 3.723 ( -0.000 -0.000 -4.897) 4.897 3.794 ( -0.000 -0.000 -5.153) 5.153 3.933 ( 0.000 0.000 -6.788) 6.788 3.943 ( -0.000 -0.000 0.557) 0.557 4.092 ( -0.000 -0.000 0.202) 0.202 4.211 ( -0.000 -0.000 8.245) 8.245 4.390 ( -0.000 -0.000 8.335) 8.335 4.490 ( -0.000 -0.000 0.593) 0.593 4.505 ( -0.000 -0.000 5.061) 5.061 4.943 ( -0.000 -0.000 6.377) 6.377 5.313 ( -0.000 -0.000 -1.640) 1.640 5.381 ( -0.000 -0.000 -21.689) 21.689 5.477 ( -0.000 -0.000 3.500) 3.500 5.603 ( -0.000 -0.000 -11.132) 11.132 5.660 ( 0.000 0.000 -9.909) 9.909 5.723 ( -0.000 -0.000 -9.475) 9.475 5.897 ( 0.000 0.000 -1.675) 1.675 5.994 ( 0.000 0.000 1.221) 1.221 6.082 ( -0.000 -0.000 2.146) 2.146 6.190 ( -0.000 -0.000 -1.015) 1.015 6.231 ( -0.000 -0.000 1.619) 1.619 6.351 ( 0.000 0.000 -0.363) 0.363 6.421 ( -0.000 -0.000 4.789) 4.789 6.460 ( -0.000 -0.000 -1.091) 1.091 6.622 ( -0.000 -0.000 7.235) 7.235 6.675 ( -0.000 -0.000 3.955) 3.955 6.970 ( 0.000 0.000 7.645) 7.645 7.281 ( -0.000 -0.000 1.422) 1.422 7.631 ( -0.000 -0.000 -1.076) 1.076 7.854 ( -0.000 -0.000 -0.041) 0.041 7.894 ( -0.000 -0.000 1.743) 1.743 8.033 ( -0.000 -0.000 1.888) 1.888 8.215 ( -0.000 -0.000 7.061) 7.061 8.271 ( -0.000 -0.000 1.951) 1.951 8.560 ( 0.000 0.000 1.130) 1.130 8.571 ( -0.000 -0.000 2.116) 2.116 8.887 ( 0.000 0.000 -8.127) 8.127 9.079 ( 0.000 0.000 -1.547) 1.547 9.181 ( 0.000 0.000 -0.537) 0.537 9.619 ( -0.000 -0.000 -0.972) 0.972 9.748 ( -0.000 -0.000 2.755) 2.755 9.765 ( -0.000 -0.000 3.356) 3.356 9.984 ( -0.000 -0.000 -2.304) 2.304 10.185 ( -0.000 -0.000 2.042) 2.042 10.215 ( -0.000 -0.000 -3.564) 3.564 10.333 ( -0.000 -0.000 -1.088) 1.088 10.467 ( -0.000 -0.000 -0.902) 0.902 10.492 ( -0.000 -0.000 -10.829) 10.829 10.523 ( -0.000 -0.000 -1.443) 1.443 10.773 ( -0.000 -0.000 4.822) 4.822 11.057 ( -0.000 -0.000 7.140) 7.140 11.272 ( -0.000 -0.000 -1.043) 1.043 11.342 ( 0.000 0.000 1.129) 1.129 14.912 ( -0.000 -0.000 3.555) 3.555 15.981 ( -0.000 -0.000 -4.451) 4.451 16.242 ( -0.000 -0.000 -6.359) 6.359 16.606 ( -0.000 -0.000 3.264) 3.264 ======================= Grid point 101 (32/59) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 11.816 -8.989 -0.000) 14.846 1.502 ( 9.620 -5.813 -0.000) 11.239 1.862 ( -3.823 -3.793 0.000) 5.385 2.132 ( 9.113 -2.688 -0.000) 9.502 2.175 ( 5.131 -1.840 -0.000) 5.451 2.209 ( 5.274 -0.700 -0.000) 5.320 2.600 ( -5.529 2.677 0.000) 6.143 2.661 ( 2.540 -2.925 -0.000) 3.874 2.904 ( 11.065 3.772 -0.000) 11.691 3.004 ( 3.490 7.898 0.000) 8.635 3.128 ( 1.855 -1.588 -0.000) 2.442 3.261 ( -1.401 8.429 0.000) 8.544 3.387 ( 1.806 -3.132 -0.000) 3.616 3.561 ( 3.060 -2.786 -0.000) 4.138 3.616 ( 0.839 2.815 0.000) 2.937 3.621 ( 2.559 -0.954 -0.000) 2.731 3.815 ( 0.208 5.034 0.000) 5.038 3.887 ( -2.712 1.339 0.000) 3.024 4.009 ( -3.537 7.030 0.000) 7.869 4.195 ( 0.025 0.797 0.000) 0.798 4.452 ( -5.723 0.513 0.000) 5.745 4.503 ( -0.434 3.808 0.000) 3.833 4.606 ( -1.668 6.701 0.000) 6.905 4.756 ( -1.193 -1.629 -0.000) 2.019 4.945 ( -3.552 0.811 0.000) 3.643 4.987 ( 2.543 1.323 -0.000) 2.867 5.258 ( -2.588 -4.355 -0.000) 5.066 5.283 ( 1.427 -9.648 -0.000) 9.753 5.344 ( -1.418 -7.023 -0.000) 7.164 5.398 ( -2.966 -0.781 0.000) 3.067 5.559 ( 4.087 -2.001 -0.000) 4.551 5.620 ( -4.747 -10.491 -0.000) 11.515 5.642 ( -3.944 -11.396 -0.000) 12.059 6.001 ( -7.699 -13.403 -0.000) 15.457 6.288 ( -9.511 4.229 0.000) 10.409 6.332 ( 0.562 -0.233 -0.000) 0.609 6.381 ( -1.887 1.324 0.000) 2.305 6.415 ( 5.069 2.996 -0.000) 5.888 6.622 ( -6.171 1.440 0.000) 6.336 6.697 ( 3.777 5.719 0.000) 6.854 6.940 ( -3.811 9.282 0.000) 10.034 7.292 ( 2.288 8.050 0.000) 8.368 7.307 ( 5.732 0.303 -0.000) 5.740 7.757 ( 3.120 2.480 -0.000) 3.986 7.861 ( 0.047 0.646 0.000) 0.648 7.903 ( 3.911 2.381 -0.000) 4.579 8.056 ( 0.704 1.587 0.000) 1.736 8.313 ( -2.308 -0.828 0.000) 2.452 8.370 ( -4.708 -1.297 0.000) 4.883 8.452 ( 4.755 -3.558 -0.000) 5.939 8.639 ( 6.307 0.458 -0.000) 6.324 8.838 ( -4.273 5.195 0.000) 6.727 8.988 ( -1.498 -3.375 -0.000) 3.692 9.123 ( 2.490 -2.758 -0.000) 3.715 9.532 ( -8.662 -8.753 -0.000) 12.315 9.599 ( 2.598 -1.137 -0.000) 2.836 9.937 ( -1.098 -1.179 -0.000) 1.611 10.001 ( -4.292 -5.611 -0.000) 7.064 10.055 ( 6.183 5.254 -0.000) 8.113 10.218 ( -4.861 -0.071 0.000) 4.861 10.240 ( 4.896 0.910 -0.000) 4.979 10.410 ( 2.666 1.765 -0.000) 3.197 10.455 ( 1.675 0.281 -0.000) 1.699 10.550 ( 1.789 2.157 0.000) 2.803 10.877 ( -2.012 1.631 0.000) 2.590 11.208 ( -0.020 1.025 0.000) 1.025 11.257 ( 0.542 0.291 -0.000) 0.615 11.264 ( -5.417 -5.320 0.000) 7.592 15.141 ( 4.141 11.198 0.000) 11.939 15.808 ( 5.183 -6.319 -0.000) 8.173 16.223 ( -8.775 4.774 0.000) 9.989 16.584 ( -1.316 -4.301 -0.000) 4.498 ======================= Grid point 102 (33/59) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 12.434 -10.305 7.063) 17.626 1.480 ( 13.817 -4.660 12.856) 19.439 1.850 ( 0.351 0.052 0.615) 0.710 2.038 ( 6.385 -1.800 -5.031) 8.326 2.144 ( 5.475 -1.500 -0.363) 5.688 2.297 ( 5.796 0.609 7.186) 9.252 2.567 ( 1.086 -0.419 -1.935) 2.258 2.720 ( 1.313 3.215 5.410) 6.429 2.938 ( 10.976 2.602 -1.952) 11.448 3.088 ( 2.342 2.860 0.858) 3.795 3.127 ( 2.300 -1.210 2.390) 3.531 3.351 ( -4.130 4.556 -2.372) 6.591 3.373 ( 1.708 2.476 -0.530) 3.054 3.522 ( 0.679 -0.982 -0.938) 1.518 3.618 ( 3.269 0.566 1.293) 3.561 3.687 ( 3.379 5.215 -0.729) 6.257 3.850 ( -0.599 1.176 -2.806) 3.101 3.901 ( -0.138 0.495 0.109) 0.525 4.083 ( -1.683 2.541 -1.255) 3.297 4.164 ( -1.580 0.646 -3.463) 3.861 4.389 ( -4.517 0.617 -6.089) 7.606 4.519 ( -1.158 -2.000 -1.208) 2.608 4.656 ( -1.048 5.882 -5.739) 8.284 4.760 ( -1.726 6.104 -3.090) 7.056 4.938 ( -2.691 -3.806 -4.097) 6.206 4.992 ( -0.766 -6.374 0.033) 6.420 5.117 ( -0.918 -6.331 4.102) 7.599 5.218 ( -4.474 -3.695 2.303) 6.242 5.272 ( -4.440 -6.221 1.046) 7.715 5.398 ( -4.348 -0.374 1.607) 4.650 5.515 ( 1.712 -4.814 4.767) 6.988 5.608 ( 0.590 -0.729 7.486) 7.545 5.667 ( -1.705 -1.562 10.532) 10.783 5.832 ( -1.925 -8.985 4.424) 10.198 6.287 ( -5.938 0.097 -1.975) 6.259 6.322 ( -1.108 -1.560 0.404) 1.956 6.394 ( -7.818 -0.140 0.492) 7.834 6.503 ( -1.874 6.391 0.202) 6.663 6.620 ( -5.570 -0.274 -0.223) 5.581 6.764 ( 5.232 3.627 -0.966) 6.440 7.042 ( -3.066 4.763 -0.095) 5.665 7.302 ( 7.136 1.177 -2.179) 7.553 7.348 ( 3.526 4.399 -5.054) 7.572 7.759 ( 2.805 1.373 -2.539) 4.025 7.863 ( 1.499 -0.928 -0.867) 1.965 7.915 ( 1.149 3.421 -3.929) 5.335 8.075 ( 0.722 -0.594 -0.214) 0.959 8.232 ( 1.676 0.084 -4.960) 5.237 8.380 ( -3.951 0.733 -0.824) 4.102 8.465 ( 2.113 0.907 2.401) 3.325 8.608 ( 2.594 -0.893 -2.358) 3.618 8.896 ( -0.372 -2.015 4.471) 4.918 8.969 ( -1.910 0.191 0.502) 1.984 9.104 ( 2.445 -1.611 2.065) 3.582 9.432 ( -9.029 -4.926 0.834) 10.319 9.594 ( 4.225 -0.575 0.481) 4.291 9.885 ( -5.487 -4.054 0.670) 6.855 9.974 ( -2.834 0.094 0.323) 2.854 10.103 ( 6.072 2.439 -2.091) 6.870 10.241 ( 1.160 -0.185 2.503) 2.765 10.256 ( 1.075 0.688 1.218) 1.764 10.440 ( 2.458 0.744 1.732) 3.098 10.462 ( 2.011 0.020 0.599) 2.098 10.568 ( 1.824 1.002 -1.090) 2.350 10.868 ( -1.317 0.961 -4.145) 4.454 11.123 ( -4.182 -2.470 -5.498) 7.336 11.216 ( -0.181 -1.520 -0.961) 1.808 11.311 ( -1.483 0.907 3.549) 3.952 15.295 ( 4.999 11.568 -2.970) 12.947 15.763 ( 1.950 -6.871 8.182) 10.861 16.296 ( -6.415 3.748 0.168) 7.431 16.513 ( -2.911 -4.077 -0.386) 5.025 ======================= Grid point 103 (34/59) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 12.135 -0.000 9.440) 15.374 1.631 ( 11.379 -0.000 5.241) 12.528 1.861 ( 5.943 -0.000 3.769) 7.038 1.981 ( -2.464 0.000 -1.623) 2.951 2.108 ( 4.860 -0.000 -3.010) 5.717 2.419 ( 6.960 0.000 10.177) 12.329 2.608 ( -1.981 0.000 7.299) 7.564 2.853 ( 0.833 0.000 6.826) 6.877 2.917 ( 11.558 -0.000 -2.453) 11.816 3.134 ( 0.357 -0.000 -0.726) 0.809 3.148 ( 1.350 0.000 5.152) 5.326 3.314 ( -3.346 -0.000 -5.319) 6.284 3.413 ( 3.788 -0.000 1.442) 4.054 3.519 ( -0.142 -0.000 -0.241) 0.280 3.634 ( 0.249 -0.000 -2.069) 2.084 3.708 ( 5.471 -0.000 -0.608) 5.505 3.790 ( 0.647 -0.000 -3.413) 3.474 3.906 ( 0.128 0.000 1.272) 1.278 4.064 ( -1.273 0.000 -1.507) 1.973 4.119 ( -4.239 0.000 -5.067) 6.606 4.343 ( -3.159 0.000 -3.785) 4.930 4.431 ( 1.439 -0.000 -5.665) 5.845 4.606 ( -1.475 -0.000 -8.026) 8.160 4.786 ( -3.316 -0.000 -6.963) 7.713 4.805 ( -1.017 -0.000 -1.921) 2.174 4.885 ( -2.447 0.000 -0.966) 2.630 5.063 ( 1.609 -0.000 -4.538) 4.815 5.155 ( -2.941 0.000 -3.070) 4.251 5.344 ( -4.714 0.000 8.058) 9.336 5.461 ( -3.539 0.000 5.553) 6.585 5.637 ( -3.967 0.000 16.294) 16.770 5.695 ( -5.421 0.000 3.655) 6.538 5.764 ( 6.522 0.000 10.484) 12.347 5.964 ( 2.073 0.000 13.589) 13.747 6.259 ( -6.825 0.000 -1.577) 7.005 6.313 ( -3.331 0.000 -0.491) 3.367 6.380 ( -5.158 0.000 -1.955) 5.516 6.538 ( -0.329 -0.000 -2.272) 2.296 6.643 ( -5.822 0.000 3.131) 6.610 6.769 ( 4.620 -0.000 -1.526) 4.865 7.070 ( -1.900 0.000 -1.159) 2.226 7.245 ( 1.496 -0.000 -9.136) 9.258 7.299 ( 6.885 -0.000 -3.060) 7.535 7.730 ( 2.019 -0.000 -2.459) 3.181 7.825 ( -0.545 -0.000 -4.740) 4.771 7.865 ( 2.172 -0.000 -3.617) 4.219 8.047 ( 2.091 -0.000 -1.022) 2.327 8.215 ( 2.072 -0.000 -0.367) 2.105 8.365 ( -3.591 0.000 -1.621) 3.940 8.410 ( 3.708 -0.000 -7.720) 8.565 8.646 ( -2.295 0.000 5.689) 6.134 8.931 ( 0.769 -0.000 1.025) 1.282 8.998 ( -0.104 0.000 5.054) 5.055 9.127 ( 1.257 0.000 2.044) 2.400 9.417 ( -6.003 0.000 1.199) 6.121 9.594 ( 3.616 -0.000 0.381) 3.636 9.876 ( -5.908 0.000 1.805) 6.177 9.983 ( -2.435 0.000 0.611) 2.510 10.076 ( 5.951 -0.000 -3.009) 6.668 10.271 ( 3.582 -0.000 1.495) 3.881 10.293 ( -1.284 0.000 3.071) 3.329 10.471 ( 1.722 -0.000 0.454) 1.781 10.483 ( 1.605 0.000 3.231) 3.608 10.543 ( 1.603 -0.000 -2.727) 3.163 10.801 ( 0.707 -0.000 -4.509) 4.564 11.020 ( -4.728 -0.000 -6.588) 8.109 11.192 ( 0.501 -0.000 -0.708) 0.867 11.357 ( -1.902 0.000 1.618) 2.497 15.346 ( 5.588 -0.000 -1.588) 5.810 15.859 ( -1.183 0.000 10.292) 10.360 16.293 ( -2.952 0.000 -3.551) 4.618 16.497 ( -4.696 0.000 1.938) 5.080 ======================= Grid point 108 (35/59) ======================= q-point: ( 0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 2.803 2.803 -0.000) 3.965 1.601 ( 0.399 0.399 0.000) 0.564 1.836 ( -3.370 -3.370 -0.000) 4.766 2.181 ( -0.937 -0.937 0.000) 1.325 2.237 ( 3.889 3.889 -0.000) 5.499 2.381 ( 2.918 2.918 0.000) 4.126 2.476 ( -3.112 -3.112 -0.000) 4.401 2.680 ( -1.079 -1.079 0.000) 1.526 2.938 ( 5.021 5.021 -0.000) 7.101 2.967 ( 5.892 5.892 -0.000) 8.333 3.126 ( -2.078 -2.078 -0.000) 2.939 3.204 ( 4.905 4.905 -0.000) 6.936 3.448 ( -1.189 -1.189 -0.000) 1.681 3.590 ( -0.971 -0.971 0.000) 1.373 3.664 ( 1.453 1.453 -0.000) 2.055 3.693 ( 1.095 1.095 -0.000) 1.549 3.730 ( 4.135 4.135 0.000) 5.847 3.868 ( 2.644 2.644 -0.000) 3.739 3.901 ( 0.912 0.912 0.000) 1.289 4.187 ( 5.978 5.978 0.000) 8.455 4.406 ( -1.490 -1.490 0.000) 2.107 4.440 ( 1.426 1.426 -0.000) 2.017 4.544 ( 1.097 1.097 0.000) 1.551 4.779 ( -1.220 -1.220 -0.000) 1.725 4.909 ( -2.322 -2.322 -0.000) 3.284 4.995 ( 1.906 1.906 -0.000) 2.696 5.278 ( -5.982 -5.982 -0.000) 8.459 5.307 ( 1.801 1.801 0.000) 2.548 5.375 ( -3.091 -3.091 -0.000) 4.372 5.499 ( -5.134 -5.134 0.000) 7.260 5.592 ( -0.967 -0.967 -0.000) 1.368 5.614 ( -14.366 -14.366 0.000) 20.316 5.857 ( -3.097 -3.097 0.000) 4.380 5.869 ( -13.665 -13.665 -0.000) 19.325 6.188 ( -0.182 -0.182 -0.000) 0.258 6.331 ( -2.720 -2.720 -0.000) 3.847 6.352 ( -1.605 -1.605 -0.000) 2.271 6.507 ( 3.832 3.832 -0.000) 5.420 6.523 ( -6.922 -6.922 0.000) 9.789 6.759 ( 5.036 5.036 0.000) 7.122 6.764 ( 11.501 11.501 -0.000) 16.264 7.247 ( 8.493 8.493 -0.000) 12.011 7.352 ( 2.671 2.671 -0.000) 3.778 7.751 ( 3.246 3.246 -0.000) 4.590 7.865 ( -1.951 -1.951 -0.000) 2.759 7.921 ( 5.207 5.207 0.000) 7.364 8.050 ( 0.448 0.448 -0.000) 0.634 8.298 ( -0.072 -0.072 0.000) 0.102 8.332 ( -4.733 -4.733 -0.000) 6.693 8.568 ( -0.974 -0.974 0.000) 1.378 8.673 ( 2.571 2.571 -0.000) 3.636 8.732 ( 2.224 2.224 -0.000) 3.145 9.001 ( -2.398 -2.398 -0.000) 3.392 9.163 ( -0.480 -0.480 -0.000) 0.679 9.533 ( -11.053 -11.053 -0.000) 15.632 9.626 ( 1.042 1.042 -0.000) 1.474 9.930 ( -0.714 -0.714 -0.000) 1.010 10.023 ( -2.327 -2.327 0.000) 3.290 10.096 ( 0.315 0.315 -0.000) 0.446 10.145 ( -0.158 -0.158 -0.000) 0.223 10.277 ( 3.115 3.115 -0.000) 4.406 10.416 ( 2.764 2.764 -0.000) 3.908 10.465 ( 1.110 1.110 -0.000) 1.570 10.546 ( 2.314 2.314 -0.000) 3.272 10.847 ( -0.374 -0.374 -0.000) 0.529 11.199 ( 0.944 0.944 -0.000) 1.334 11.260 ( 0.540 0.540 0.000) 0.764 11.264 ( -5.686 -5.686 -0.000) 8.041 15.089 ( 7.364 7.364 -0.000) 10.414 15.941 ( 2.762 2.762 -0.000) 3.906 16.071 ( -4.576 -4.576 0.000) 6.472 16.607 ( -2.941 -2.941 -0.000) 4.159 ======================= Grid point 110 (36/59) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.585 ( 5.486 -4.562 3.623) 8.002 1.677 ( 4.607 -2.523 10.166) 11.443 1.824 ( -5.389 -2.563 3.878) 7.117 2.122 ( 2.299 0.980 -6.083) 6.577 2.286 ( 8.645 -2.640 0.592) 9.058 2.368 ( 5.515 -1.907 3.426) 6.766 2.530 ( -3.214 4.337 1.722) 5.666 2.655 ( -1.031 3.242 -1.111) 3.579 3.000 ( 5.623 2.006 -0.248) 5.975 3.053 ( 2.636 4.723 0.609) 5.443 3.144 ( -2.046 3.067 0.336) 3.702 3.234 ( -0.446 5.203 -3.176) 6.112 3.428 ( 4.979 0.164 -0.998) 5.081 3.570 ( 2.991 -0.509 -2.589) 3.989 3.650 ( 2.265 -0.191 -1.765) 2.878 3.682 ( 2.430 2.155 0.840) 3.355 3.814 ( 1.520 2.450 1.086) 3.080 3.917 ( 4.193 2.188 1.521) 4.968 3.984 ( 0.905 7.069 0.655) 7.157 4.231 ( 6.906 -0.708 -1.359) 7.074 4.340 ( -3.573 -2.589 -5.255) 6.862 4.449 ( -2.317 7.299 -5.269) 9.296 4.583 ( 1.630 5.454 -1.795) 5.969 4.704 ( 0.022 -0.344 -5.618) 5.628 4.960 ( -2.050 -4.561 0.254) 5.006 5.002 ( -3.336 -0.908 6.864) 7.685 5.181 ( -5.737 -4.088 0.198) 7.048 5.270 ( -1.128 -6.082 -2.771) 6.778 5.312 ( -9.052 -15.828 2.336) 18.383 5.375 ( -3.684 -4.009 3.196) 6.313 5.597 ( -2.538 -2.924 8.098) 8.976 5.625 ( -3.065 -7.952 3.817) 9.338 5.690 ( -0.717 -3.599 11.164) 11.752 5.855 ( -10.598 -3.230 0.597) 11.095 6.155 ( -5.241 -2.147 -2.286) 6.107 6.271 ( -8.415 -3.484 -2.122) 9.351 6.309 ( -5.267 -2.559 2.212) 6.259 6.465 ( -4.915 -3.013 3.784) 6.896 6.569 ( 3.053 4.578 -0.739) 5.552 6.833 ( 12.832 6.841 -1.425) 14.611 6.934 ( 4.087 10.232 -1.136) 11.076 7.336 ( 9.053 8.448 -5.694) 13.628 7.375 ( 5.699 3.900 -2.938) 7.505 7.767 ( 1.691 1.584 -2.591) 3.476 7.843 ( -1.209 0.588 -1.269) 1.849 7.965 ( 5.714 1.330 -2.023) 6.206 8.065 ( -0.744 1.005 1.087) 1.657 8.240 ( -1.518 -2.331 -3.843) 4.744 8.301 ( -3.802 1.069 -1.652) 4.281 8.534 ( 3.970 -2.979 1.357) 5.146 8.634 ( -0.029 1.782 -6.135) 6.389 8.851 ( -0.451 2.879 5.506) 6.230 8.981 ( -2.335 -3.490 3.077) 5.206 9.155 ( 0.907 -1.297 1.053) 1.901 9.390 ( -10.872 -9.325 1.678) 14.421 9.635 ( 0.955 -0.167 0.507) 1.094 9.899 ( -5.026 -7.227 -0.178) 8.804 9.938 ( -1.987 -0.215 0.539) 2.070 10.145 ( 3.846 1.511 0.220) 4.137 10.204 ( -0.038 3.222 3.101) 4.472 10.306 ( 4.643 1.900 -0.783) 5.077 10.455 ( 2.048 1.761 0.688) 2.788 10.485 ( 1.875 0.927 0.433) 2.135 10.581 ( 2.312 1.455 0.477) 2.773 10.827 ( -1.656 0.652 -2.864) 3.372 11.113 ( -4.795 -4.722 -5.564) 8.732 11.237 ( 0.343 -0.903 0.320) 1.018 11.280 ( -0.387 1.256 1.341) 1.878 15.214 ( 7.567 10.961 -0.875) 13.348 15.920 ( 5.212 -7.362 4.077) 9.899 16.115 ( -8.405 5.414 2.372) 10.275 16.542 ( -3.348 -4.906 -1.120) 6.044 ======================= Grid point 111 (37/59) ======================= q-point: (-0.25 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 4.921 -5.815 4.268) 8.732 1.770 ( 3.225 -2.391 6.387) 7.544 1.875 ( -4.442 -1.863 4.824) 6.817 2.032 ( 6.297 -0.648 -7.774) 10.025 2.180 ( 6.824 -1.485 -5.376) 8.813 2.468 ( 1.926 2.167 7.782) 8.305 2.620 ( 2.591 -0.550 8.666) 9.062 2.769 ( -1.336 7.625 2.663) 8.186 3.018 ( 3.969 1.533 -1.035) 4.379 3.087 ( -2.353 -0.070 -1.322) 2.700 3.159 ( -1.026 1.364 2.431) 2.971 3.318 ( 1.906 6.748 -2.820) 7.557 3.430 ( 5.292 2.024 0.766) 5.718 3.529 ( 3.331 -0.431 -1.147) 3.550 3.633 ( 1.471 2.930 -3.998) 5.170 3.750 ( 2.886 3.217 1.258) 4.501 3.815 ( 2.400 -1.417 -2.047) 3.458 3.962 ( 4.730 0.345 1.350) 4.931 4.031 ( -0.204 1.467 -3.071) 3.410 4.147 ( 5.460 -4.350 -3.421) 7.774 4.296 ( -0.351 3.992 -0.334) 4.021 4.457 ( 0.924 1.649 -5.757) 6.060 4.525 ( -0.946 5.119 -12.143) 13.211 4.689 ( -3.044 4.007 -2.354) 5.555 4.829 ( -1.982 -6.075 -3.589) 7.329 4.963 ( -2.775 -11.369 -0.952) 11.742 5.105 ( -2.026 -4.228 -1.411) 4.896 5.167 ( -5.312 -8.289 0.032) 9.845 5.287 ( -4.685 -2.110 10.988) 12.130 5.408 ( -5.228 -3.047 7.063) 9.301 5.560 ( -7.975 -2.244 7.929) 11.468 5.658 ( -4.887 -5.101 2.179) 7.392 5.838 ( 0.424 -1.345 12.416) 12.495 5.935 ( -7.661 1.777 8.560) 11.624 6.103 ( -7.063 -1.074 0.255) 7.149 6.209 ( -7.308 -1.389 -1.072) 7.516 6.352 ( -3.376 -0.396 6.349) 7.202 6.517 ( -5.312 0.253 4.670) 7.077 6.618 ( 6.977 3.354 -0.467) 7.755 6.874 ( 11.841 3.722 -3.689) 12.949 7.025 ( 2.461 5.349 -1.443) 6.062 7.304 ( 8.538 3.291 -9.246) 13.009 7.375 ( 6.885 4.166 -6.092) 10.094 7.732 ( 0.137 0.521 -3.557) 3.598 7.818 ( -0.411 1.073 -4.889) 5.022 7.920 ( 4.028 -1.907 -1.853) 4.827 8.084 ( 0.570 -1.244 0.372) 1.418 8.191 ( -0.816 2.979 -1.886) 3.619 8.286 ( -5.775 0.852 -2.345) 6.291 8.466 ( 1.925 -1.948 -7.676) 8.150 8.635 ( 1.715 1.428 4.456) 4.984 8.925 ( -1.741 -0.594 2.284) 2.933 9.002 ( -1.443 -1.560 5.287) 5.698 9.160 ( 1.937 -0.865 1.275) 2.475 9.337 ( -8.366 -3.910 3.789) 9.981 9.639 ( 1.088 -0.463 0.523) 1.293 9.818 ( -6.256 -4.687 1.491) 7.958 9.950 ( -1.267 0.133 0.717) 1.462 10.155 ( 4.796 0.789 -1.481) 5.081 10.276 ( -0.182 0.973 2.554) 2.739 10.321 ( 4.135 1.138 0.208) 4.293 10.487 ( 0.799 1.477 0.410) 1.728 10.498 ( 2.209 0.560 0.115) 2.282 10.585 ( 2.634 -1.477 -0.307) 3.035 10.786 ( -1.943 0.801 -3.755) 4.304 10.962 ( -5.770 -3.114 -6.481) 9.219 11.221 ( 2.329 -0.556 -0.682) 2.490 11.321 ( -1.583 1.228 1.344) 2.413 15.362 ( 8.613 10.622 -1.155) 13.724 15.908 ( 1.307 -6.588 8.501) 10.834 16.217 ( -4.986 3.973 0.201) 6.378 16.456 ( -4.637 -4.264 0.184) 6.302 ======================= Grid point 112 (38/59) ======================= q-point: (-0.12 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 1.190 -0.000 0.497) 1.290 1.782 ( 9.037 -0.000 -6.155) 10.934 1.837 ( -6.775 0.000 -1.332) 6.904 1.945 ( -2.113 0.000 -1.725) 2.728 2.121 ( 4.790 -0.000 -3.139) 5.727 2.598 ( -2.132 0.000 5.507) 5.905 2.789 ( 5.794 0.000 12.522) 13.798 2.840 ( -2.551 0.000 -3.009) 3.945 3.021 ( -0.644 0.000 3.517) 3.575 3.094 ( 2.119 -0.000 1.899) 2.846 3.237 ( -0.533 0.000 1.655) 1.739 3.295 ( 7.320 -0.000 -2.545) 7.750 3.451 ( -1.535 -0.000 -2.604) 3.023 3.544 ( 3.455 -0.000 0.413) 3.479 3.597 ( 2.496 -0.000 -1.899) 3.136 3.735 ( 0.940 -0.000 -5.257) 5.341 3.775 ( 1.430 -0.000 -0.817) 1.647 3.982 ( 4.690 -0.000 1.360) 4.883 4.002 ( -1.692 0.000 -2.322) 2.873 4.063 ( 4.496 -0.000 -1.434) 4.719 4.263 ( 3.280 -0.000 -10.849) 11.334 4.400 ( 0.182 0.000 2.085) 2.093 4.481 ( -0.771 -0.000 -2.986) 3.084 4.684 ( -1.676 -0.000 -2.858) 3.313 4.752 ( -3.123 0.000 -0.748) 3.211 4.847 ( -2.211 0.000 0.544) 2.277 5.039 ( 3.416 -0.000 -3.736) 5.062 5.080 ( -2.991 0.000 -0.279) 3.004 5.397 ( -3.071 0.000 6.546) 7.231 5.464 ( -5.743 0.000 3.706) 6.835 5.649 ( -7.266 0.000 4.057) 8.321 5.757 ( -12.332 0.000 14.143) 18.765 5.940 ( -16.260 0.000 -1.789) 16.358 6.008 ( -8.122 0.000 7.149) 10.820 6.151 ( 0.889 0.000 2.618) 2.765 6.251 ( 2.254 0.000 9.066) 9.342 6.456 ( 4.620 -0.000 6.344) 7.847 6.554 ( 1.303 -0.000 -1.309) 1.847 6.649 ( 4.971 -0.000 1.276) 5.132 6.843 ( 8.397 -0.000 -3.564) 9.122 7.035 ( 1.534 -0.000 -2.767) 3.164 7.185 ( 9.839 -0.000 -9.332) 13.560 7.320 ( 3.172 -0.000 -4.173) 5.241 7.687 ( -0.839 -0.000 -3.239) 3.346 7.767 ( -0.494 -0.000 -1.172) 1.272 7.877 ( 3.518 -0.000 -1.924) 4.010 8.055 ( 1.991 -0.000 -3.570) 4.088 8.223 ( -1.622 0.000 0.130) 1.627 8.246 ( -4.688 0.000 -3.885) 6.088 8.344 ( -2.051 -0.000 -2.909) 3.559 8.724 ( 3.113 -0.000 4.128) 5.171 8.938 ( -0.524 0.000 1.223) 1.330 9.066 ( -2.007 0.000 3.433) 3.977 9.164 ( 2.063 -0.000 0.716) 2.184 9.362 ( -5.828 0.000 2.680) 6.415 9.633 ( 1.930 -0.000 -0.550) 2.007 9.818 ( -6.867 0.000 2.473) 7.299 9.962 ( -1.501 0.000 0.947) 1.775 10.126 ( 6.245 -0.000 -2.507) 6.730 10.312 ( -1.122 0.000 1.391) 1.787 10.339 ( 3.177 -0.000 0.951) 3.316 10.492 ( 2.026 -0.000 -1.402) 2.464 10.503 ( -0.177 -0.000 -1.266) 1.279 10.552 ( 1.121 -0.000 0.055) 1.122 10.766 ( -1.085 0.000 0.667) 1.274 10.847 ( -5.688 0.000 -6.332) 8.512 11.207 ( 2.804 -0.000 -0.505) 2.849 11.347 ( -1.779 0.000 0.933) 2.009 15.432 ( 9.174 -0.000 -1.631) 9.318 15.989 ( 0.078 0.000 8.960) 8.960 16.197 ( -2.097 -0.000 -4.353) 4.832 16.469 ( -5.294 0.000 3.991) 6.630 ======================= Grid point 118 (39/59) ======================= q-point: ( 0.62 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( -1.609 -1.609 1.133) 2.542 1.794 ( -3.949 -3.949 1.404) 5.758 1.852 ( -4.554 -4.554 9.645) 11.598 2.072 ( 4.415 4.415 -6.389) 8.933 2.342 ( 0.333 0.333 -10.295) 10.306 2.428 ( 2.345 2.345 5.185) 6.155 2.586 ( 4.912 4.912 5.590) 8.917 2.728 ( 2.620 2.620 9.408) 10.111 3.062 ( 2.522 2.522 -5.382) 6.456 3.072 ( -0.400 -0.400 0.781) 0.965 3.132 ( -1.853 -1.853 5.107) 5.740 3.213 ( 6.415 6.415 -0.683) 9.098 3.489 ( 6.127 6.127 -2.013) 8.896 3.545 ( 2.819 2.819 -5.904) 7.124 3.628 ( -0.198 -0.198 -3.118) 3.131 3.727 ( 2.368 2.368 2.790) 4.359 3.911 ( 1.030 1.030 -6.188) 6.358 3.913 ( 2.701 2.701 3.990) 5.524 4.082 ( 4.038 4.038 3.929) 6.931 4.203 ( -2.412 -2.412 -5.341) 6.337 4.340 ( 4.794 4.794 -1.479) 6.940 4.345 ( 3.492 3.492 -5.071) 7.078 4.518 ( 0.984 0.984 -13.533) 13.604 4.633 ( 0.689 0.689 -2.503) 2.686 4.870 ( -2.777 -2.777 -3.141) 5.029 5.009 ( -8.713 -8.713 2.134) 12.506 5.133 ( -1.971 -1.971 0.088) 2.789 5.199 ( -13.920 -13.920 5.291) 20.385 5.302 ( -2.474 -2.474 10.327) 10.904 5.370 ( -3.859 -3.859 6.403) 8.413 5.530 ( -10.242 -10.242 2.393) 14.681 5.663 ( -4.546 -4.546 0.830) 6.482 5.788 ( -4.317 -4.317 4.336) 7.488 5.857 ( -4.176 -4.176 9.194) 10.928 6.087 ( -0.240 -0.240 0.880) 0.944 6.172 ( -2.048 -2.048 5.449) 6.171 6.318 ( -3.200 -3.200 7.105) 8.424 6.470 ( -4.733 -4.733 7.728) 10.224 6.650 ( 7.797 7.797 -0.181) 11.028 6.951 ( 7.983 7.983 -3.691) 11.877 6.995 ( 8.140 8.140 -3.529) 12.041 7.363 ( 9.888 9.888 -10.191) 17.304 7.374 ( 4.008 4.008 -6.065) 8.301 7.737 ( 1.211 1.211 -4.472) 4.789 7.796 ( -1.381 -1.381 -2.316) 3.029 7.988 ( 2.200 2.200 -3.199) 4.463 8.075 ( -0.829 -0.829 2.645) 2.893 8.167 ( -1.895 -1.895 -3.215) 4.186 8.225 ( -1.012 -1.012 -3.219) 3.523 8.500 ( -0.727 -0.727 -8.490) 8.552 8.636 ( 2.867 2.867 4.177) 5.821 8.918 ( -1.230 -1.230 4.605) 4.923 9.000 ( -2.263 -2.263 3.600) 4.816 9.184 ( 0.246 0.246 1.491) 1.531 9.303 ( -7.265 -7.265 4.725) 11.309 9.644 ( -1.179 -1.179 1.353) 2.148 9.814 ( -6.436 -6.436 0.576) 9.121 9.942 ( 0.348 0.348 0.540) 0.730 10.183 ( 0.427 0.427 1.558) 1.671 10.266 ( 3.292 3.292 0.675) 4.704 10.345 ( 2.746 2.746 -0.899) 3.986 10.478 ( 0.879 0.879 -0.148) 1.251 10.512 ( 1.561 1.561 -0.300) 2.228 10.628 ( 1.009 1.009 2.130) 2.564 10.753 ( -0.820 -0.820 -4.677) 4.819 10.945 ( -5.467 -5.467 -6.814) 10.306 11.254 ( 0.876 0.876 0.107) 1.243 11.289 ( 0.506 0.506 0.513) 0.880 15.340 ( 11.208 11.208 -0.484) 15.859 16.037 ( -5.530 -5.530 8.097) 11.257 16.078 ( 2.704 2.704 1.810) 4.231 16.460 ( -5.083 -5.083 -1.330) 7.310 ======================= Grid point 120 (40/59) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( -1.958 -4.325 -2.894) 5.560 1.734 ( -6.579 -2.826 -3.810) 8.111 1.807 ( -10.567 -5.119 -2.801) 12.071 2.030 ( 9.610 -0.332 -6.373) 11.536 2.188 ( 3.887 0.269 -6.778) 7.818 2.536 ( -1.828 3.764 1.534) 4.457 2.771 ( 3.519 5.623 4.140) 7.820 2.858 ( 2.482 1.807 3.137) 4.390 3.046 ( 1.190 -2.631 2.983) 4.151 3.095 ( 1.618 2.856 5.862) 6.718 3.220 ( -1.147 -0.128 7.126) 7.219 3.333 ( 7.823 8.784 -2.670) 12.061 3.476 ( 3.960 -0.949 -3.999) 5.707 3.543 ( 1.173 3.967 -5.140) 6.598 3.602 ( 1.655 3.582 -0.648) 3.999 3.771 ( 0.837 -1.165 -3.874) 4.132 3.789 ( 1.559 1.026 -4.075) 4.482 3.991 ( 0.859 0.374 1.951) 2.164 4.058 ( 2.712 -3.881 -4.889) 6.806 4.157 ( 3.666 -1.054 -3.344) 5.073 4.307 ( -0.070 0.694 -7.837) 7.868 4.361 ( 4.652 6.443 0.820) 7.989 4.447 ( 2.773 5.925 -0.724) 6.582 4.591 ( -3.528 1.593 -2.611) 4.669 4.817 ( 0.937 -7.264 1.659) 7.510 4.897 ( -5.510 -8.836 0.947) 10.457 5.048 ( -5.141 -6.534 0.781) 8.351 5.110 ( -2.928 -2.963 -0.969) 4.277 5.372 ( -4.219 -4.466 4.247) 7.469 5.426 ( -3.533 -5.729 8.621) 10.937 5.561 ( -11.642 -0.684 12.230) 16.899 5.587 ( -6.653 -2.032 -0.214) 6.959 5.754 ( -9.358 -4.398 -0.845) 10.374 5.843 ( -12.534 -1.211 0.296) 12.595 6.171 ( -0.016 -0.469 6.647) 6.664 6.311 ( 4.161 0.132 11.029) 11.788 6.457 ( -0.660 2.182 11.846) 12.063 6.536 ( -1.543 -1.569 6.424) 6.791 6.757 ( 10.968 6.136 0.019) 12.568 6.949 ( 8.585 2.542 -6.102) 10.835 7.044 ( 4.894 5.733 -4.095) 8.578 7.300 ( 8.440 2.731 -8.132) 12.035 7.348 ( 5.466 5.719 -8.489) 11.604 7.681 ( -0.445 -1.342 -2.067) 2.504 7.747 ( -2.612 -0.611 -1.613) 3.130 7.945 ( 3.568 -1.525 -2.203) 4.462 8.078 ( 1.469 1.149 -5.538) 5.844 8.137 ( -4.828 1.242 0.879) 5.062 8.180 ( -3.204 0.471 -2.197) 3.914 8.359 ( -1.986 -3.824 -5.264) 6.803 8.754 ( 4.940 4.096 4.249) 7.697 8.947 ( -1.051 -2.763 3.316) 4.442 9.027 ( -2.628 0.196 2.191) 3.428 9.196 ( 0.441 -0.966 1.383) 1.744 9.305 ( -4.316 -2.494 3.538) 6.113 9.647 ( -1.350 -1.263 1.192) 2.199 9.747 ( -6.398 -3.978 1.187) 7.627 9.954 ( 0.183 0.164 0.613) 0.660 10.198 ( 2.826 -0.132 -0.172) 2.834 10.300 ( 1.513 1.855 -0.980) 2.586 10.367 ( 2.085 1.470 0.015) 2.552 10.484 ( -0.571 0.367 -0.151) 0.696 10.517 ( 1.612 0.866 -1.352) 2.275 10.614 ( 2.235 -4.398 -2.509) 5.535 10.713 ( -4.033 2.305 -1.426) 4.859 10.791 ( -4.530 -2.953 -3.762) 6.587 11.256 ( 3.006 -0.308 -0.091) 3.023 11.315 ( -1.215 1.310 0.660) 1.904 15.498 ( 12.527 11.358 -1.667) 16.992 16.049 ( 1.521 -6.057 7.681) 9.899 16.154 ( -3.779 1.532 -0.099) 4.079 16.399 ( -6.147 -3.008 3.182) 7.547 ======================= Grid point 121 (41/59) ======================= q-point: (-0.12 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( -7.453 -0.000 -12.729) 14.751 1.605 ( -3.945 -0.000 -9.187) 9.999 1.721 ( -14.505 0.000 -4.318) 15.134 1.949 ( 6.330 -0.000 -1.962) 6.627 2.113 ( 1.574 -0.000 -5.184) 5.418 2.542 ( -5.650 0.000 -6.158) 8.357 2.758 ( 1.939 -0.000 -4.042) 4.483 2.941 ( -0.670 0.000 0.582) 0.888 3.052 ( 1.306 -0.000 -5.782) 5.928 3.189 ( 7.089 -0.000 -5.234) 8.812 3.276 ( 5.335 0.000 8.664) 10.175 3.372 ( 0.649 0.000 1.013) 1.203 3.421 ( 5.965 -0.000 -2.326) 6.402 3.465 ( -1.419 -0.000 -7.491) 7.624 3.629 ( 4.313 -0.000 -1.159) 4.466 3.721 ( -0.866 0.000 0.631) 1.071 3.807 ( 2.514 -0.000 2.563) 3.590 3.899 ( -5.502 -0.000 -8.036) 9.739 4.009 ( -0.502 0.000 1.929) 1.993 4.149 ( 8.664 -0.000 2.762) 9.094 4.276 ( 4.034 -0.000 3.759) 5.514 4.430 ( 2.641 -0.000 -0.479) 2.684 4.519 ( 1.757 0.000 3.432) 3.855 4.664 ( -1.301 0.000 2.180) 2.539 4.713 ( -1.766 0.000 2.672) 3.202 4.845 ( -1.511 0.000 2.402) 2.838 5.030 ( 0.079 -0.000 -0.714) 0.719 5.065 ( -1.399 0.000 0.880) 1.653 5.382 ( -8.440 0.000 1.738) 8.617 5.469 ( -0.504 0.000 3.444) 3.481 5.591 ( -8.261 0.000 0.161) 8.263 5.651 ( -6.957 0.000 2.576) 7.418 5.797 ( -13.756 0.000 8.747) 16.302 5.842 ( -15.125 0.000 1.591) 15.208 6.244 ( -0.323 0.000 4.057) 4.069 6.368 ( 2.791 -0.000 -7.240) 7.759 6.616 ( 5.346 0.000 9.411) 10.824 6.655 ( 4.112 0.000 8.782) 9.697 6.778 ( 12.065 -0.000 -3.919) 12.685 6.888 ( 5.299 -0.000 -3.595) 6.403 7.034 ( 3.777 -0.000 -1.412) 4.033 7.234 ( 6.328 -0.000 -4.158) 7.571 7.310 ( 5.890 -0.000 -0.989) 5.972 7.664 ( -0.177 0.000 1.870) 1.879 7.758 ( -2.985 0.000 3.498) 4.599 7.896 ( 4.613 -0.000 -4.098) 6.170 7.975 ( 0.515 -0.000 -8.166) 8.183 8.129 ( -4.374 0.000 -1.493) 4.622 8.184 ( -6.153 0.000 -0.365) 6.164 8.296 ( -2.450 0.000 1.620) 2.937 8.839 ( 5.591 -0.000 1.783) 5.868 8.945 ( -0.458 0.000 0.042) 0.460 9.044 ( -2.342 0.000 -0.705) 2.445 9.208 ( 2.440 -0.000 0.133) 2.443 9.319 ( -4.989 0.000 1.836) 5.316 9.640 ( 0.209 -0.000 -0.288) 0.356 9.749 ( -7.236 0.000 2.094) 7.532 9.969 ( -0.199 0.000 1.576) 1.588 10.176 ( 5.375 -0.000 -2.209) 5.811 10.294 ( -0.705 -0.000 -1.816) 1.948 10.385 ( 1.672 -0.000 0.249) 1.690 10.469 ( -0.136 -0.000 -2.369) 2.372 10.499 ( 0.559 -0.000 -0.811) 0.985 10.530 ( -0.906 -0.000 -2.447) 2.609 10.661 ( -6.593 0.000 -5.109) 8.341 10.823 ( -1.275 0.000 7.250) 7.361 11.252 ( 3.594 -0.000 0.126) 3.596 11.337 ( -1.562 0.000 1.020) 1.865 15.536 ( 12.031 -0.000 -6.218) 13.543 16.085 ( 1.310 -0.000 -0.574) 1.430 16.164 ( -0.309 0.000 6.803) 6.810 16.460 ( -5.949 0.000 5.665) 8.215 ======================= Grid point 128 (42/59) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( -6.340 -6.340 -13.688) 16.363 1.500 ( -11.249 -11.249 -13.383) 20.789 1.637 ( -1.593 -1.593 -1.381) 2.643 2.045 ( 2.905 2.905 -6.385) 7.592 2.103 ( 0.697 0.697 -6.935) 7.005 2.479 ( -1.677 -1.677 -7.677) 8.035 2.841 ( 0.878 0.878 -5.025) 5.177 2.847 ( 1.926 1.926 -1.845) 3.290 3.075 ( 2.784 2.784 -3.023) 4.964 3.250 ( 4.193 4.193 2.955) 6.625 3.319 ( -1.545 -1.545 2.818) 3.566 3.390 ( 5.232 5.232 -5.617) 9.290 3.407 ( 4.633 4.633 -2.246) 6.926 3.532 ( 0.905 0.905 0.173) 1.291 3.650 ( 4.646 4.646 -1.877) 6.834 3.705 ( -2.690 -2.690 -1.781) 4.200 3.788 ( 1.586 1.586 1.227) 2.557 3.879 ( -2.684 -2.684 -8.063) 8.912 4.009 ( -1.942 -1.942 1.084) 2.953 4.264 ( 2.291 2.291 2.889) 4.341 4.294 ( 4.199 4.199 5.779) 8.286 4.428 ( 0.546 0.546 -0.918) 1.200 4.518 ( 6.027 6.027 5.684) 10.244 4.576 ( 2.741 2.741 0.005) 3.876 4.784 ( -9.395 -9.395 2.499) 13.520 4.891 ( -2.103 -2.103 3.869) 4.881 4.982 ( -7.276 -7.276 4.485) 11.225 5.066 ( 0.738 0.738 -2.588) 2.791 5.316 ( -3.367 -3.367 -0.786) 4.826 5.485 ( -1.954 -1.954 1.055) 2.957 5.570 ( -5.726 -5.726 6.778) 10.560 5.580 ( -3.751 -3.751 7.957) 9.563 5.684 ( -5.465 -5.465 2.114) 8.012 5.686 ( -4.883 -4.883 1.627) 7.094 6.238 ( -1.305 -1.305 4.829) 5.170 6.389 ( 1.477 1.477 -7.244) 7.539 6.654 ( 2.581 2.581 10.742) 11.346 6.682 ( 1.003 1.003 11.693) 11.779 6.868 ( 6.689 6.689 -3.707) 10.161 6.934 ( 3.543 3.543 -7.738) 9.219 7.059 ( 1.492 1.492 -0.561) 2.183 7.287 ( 5.902 5.902 -5.516) 10.005 7.358 ( 5.455 5.455 -0.337) 7.722 7.680 ( -1.415 -1.415 3.479) 4.013 7.713 ( -2.024 -2.024 2.720) 3.949 7.956 ( 1.514 1.514 -1.556) 2.646 7.969 ( 2.396 2.396 -11.164) 11.667 8.093 ( -3.500 -3.500 -0.132) 4.951 8.108 ( -2.223 -2.223 -1.823) 3.635 8.292 ( -2.346 -2.346 0.661) 3.383 8.866 ( 4.118 4.118 0.800) 5.878 8.964 ( -2.172 -2.172 0.661) 3.142 9.018 ( 0.190 0.190 0.190) 0.329 9.223 ( 0.173 0.173 2.048) 2.063 9.289 ( -2.030 -2.030 0.031) 2.871 9.645 ( -1.670 -1.670 1.610) 2.858 9.683 ( -3.854 -3.854 0.978) 5.537 9.970 ( 0.146 0.146 1.324) 1.340 10.224 ( 0.607 0.607 0.180) 0.877 10.286 ( 2.509 2.509 -4.594) 5.805 10.384 ( 0.801 0.801 -0.215) 1.153 10.476 ( -2.462 -2.462 1.356) 3.736 10.505 ( 0.763 0.763 -2.450) 2.677 10.560 ( -2.972 -2.972 -6.132) 7.434 10.576 ( -1.172 -1.172 -4.582) 4.872 10.811 ( -0.856 -0.856 7.363) 7.462 11.294 ( 1.169 1.169 0.572) 1.749 11.312 ( 0.110 0.110 0.593) 0.613 15.621 ( 11.141 11.141 -7.661) 17.519 16.090 ( 1.456 1.456 -0.701) 2.175 16.201 ( -2.837 -2.837 10.127) 10.893 16.388 ( -4.403 -4.403 5.975) 8.630 ======================= Grid point 129 (43/59) ======================= q-point: (-0.12 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -6.682 -0.000 -19.999) 21.086 1.193 ( -20.218 0.000 -17.163) 26.521 1.626 ( -0.250 0.000 0.526) 0.582 1.942 ( 4.121 -0.000 -10.027) 10.840 2.019 ( -2.062 -0.000 -6.249) 6.581 2.202 ( -9.362 -0.000 -25.638) 27.294 2.704 ( 1.601 -0.000 -10.020) 10.147 2.872 ( 1.597 -0.000 0.460) 1.662 3.013 ( 4.652 -0.000 -6.930) 8.347 3.241 ( 6.819 -0.000 -5.196) 8.573 3.337 ( -1.995 0.000 -2.161) 2.941 3.360 ( -1.465 -0.000 -5.714) 5.899 3.459 ( 7.216 -0.000 4.522) 8.516 3.511 ( 5.345 -0.000 0.096) 5.346 3.634 ( -6.045 0.000 -1.437) 6.214 3.683 ( -0.285 0.000 0.351) 0.452 3.804 ( 5.305 -0.000 -0.793) 5.364 3.865 ( -1.067 0.000 0.276) 1.102 3.998 ( -3.234 0.000 0.787) 3.329 4.374 ( 3.905 -0.000 5.107) 6.429 4.416 ( 5.672 0.000 11.151) 12.511 4.465 ( 4.495 -0.000 1.522) 4.745 4.618 ( 1.138 0.000 5.070) 5.197 4.665 ( -6.103 0.000 6.986) 9.277 4.789 ( 2.694 0.000 5.361) 6.000 4.888 ( 0.785 0.000 5.161) 5.221 5.016 ( -7.099 0.000 4.509) 8.409 5.046 ( 0.045 -0.000 -1.053) 1.054 5.274 ( -4.999 0.000 -1.753) 5.297 5.498 ( 1.085 -0.000 0.913) 1.418 5.530 ( -1.809 0.000 1.030) 2.082 5.634 ( -7.848 0.000 2.143) 8.135 5.688 ( -3.645 0.000 3.131) 4.805 5.742 ( -10.985 0.000 6.333) 12.680 6.196 ( 2.824 -0.000 -19.023) 19.231 6.286 ( -0.461 0.000 2.877) 2.913 6.759 ( 4.523 -0.000 -3.708) 5.849 6.778 ( 2.038 -0.000 -1.164) 2.347 6.878 ( 5.644 -0.000 3.682) 6.739 6.914 ( 0.543 0.000 4.091) 4.127 7.042 ( -2.811 0.000 -1.745) 3.309 7.310 ( 12.902 -0.000 -0.829) 12.928 7.472 ( 5.164 0.000 8.793) 10.197 7.733 ( 0.535 0.000 6.405) 6.427 7.784 ( -3.975 0.000 5.230) 6.569 7.824 ( 1.852 -0.000 -8.422) 8.624 7.949 ( 3.615 -0.000 -0.915) 3.729 8.056 ( -4.121 0.000 -0.480) 4.148 8.079 ( -6.468 0.000 -0.289) 6.475 8.298 ( -1.508 0.000 2.089) 2.577 8.886 ( 1.933 -0.000 -3.028) 3.593 8.910 ( -1.351 -0.000 -3.089) 3.371 9.021 ( 0.622 -0.000 -0.918) 1.108 9.205 ( 2.114 -0.000 -6.149) 6.503 9.292 ( -3.024 0.000 3.358) 4.519 9.643 ( 0.097 0.000 0.749) 0.756 9.683 ( -5.294 0.000 1.648) 5.544 10.000 ( 0.121 0.000 2.683) 2.686 10.212 ( 4.202 -0.000 -2.372) 4.825 10.252 ( -0.331 -0.000 -2.526) 2.547 10.380 ( 0.193 -0.000 -2.761) 2.768 10.420 ( -3.014 0.000 -2.434) 3.874 10.484 ( -0.500 -0.000 -1.350) 1.439 10.487 ( -0.457 -0.000 -0.994) 1.094 10.522 ( -4.847 0.000 -1.764) 5.158 10.932 ( -1.081 0.000 9.666) 9.727 11.304 ( 2.517 -0.000 0.725) 2.620 11.332 ( -1.220 0.000 1.060) 1.616 15.543 ( 7.100 -0.000 -12.369) 14.262 16.144 ( 9.337 -0.000 1.166) 9.409 16.292 ( 0.651 0.000 8.013) 8.039 16.451 ( -8.154 0.000 6.324) 10.319 ======================= Grid point 137 (44/59) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 0.000 -0.000 -23.239) 23.239 0.698 ( 0.000 -0.000 -23.239) 23.239 1.513 ( 0.000 -0.000 -46.801) 46.801 1.650 ( -0.000 0.000 1.927) 1.927 1.912 ( 0.000 -0.000 -5.243) 5.243 1.912 ( 0.000 -0.000 -5.243) 5.243 2.577 ( 0.000 -0.000 -8.966) 8.966 2.936 ( -0.000 0.000 2.881) 2.881 2.951 ( 0.000 -0.000 -5.662) 5.662 3.204 ( 0.000 -0.000 -6.610) 6.610 3.252 ( 0.000 -0.000 -5.134) 5.134 3.252 ( 0.000 -0.000 -5.134) 5.134 3.577 ( -0.000 0.000 1.547) 1.547 3.577 ( -0.000 0.000 1.547) 1.547 3.624 ( -0.000 0.000 7.304) 7.304 3.717 ( -0.000 0.000 5.014) 5.014 3.820 ( 0.000 -0.000 -4.169) 4.169 3.820 ( 0.000 -0.000 -4.169) 4.169 3.971 ( -0.000 0.000 0.214) 0.214 4.360 ( 0.000 -0.000 -4.787) 4.787 4.554 ( -0.000 0.000 0.208) 0.208 4.681 ( -0.000 0.000 6.954) 6.954 4.732 ( -0.000 0.000 14.107) 14.107 4.732 ( -0.000 0.000 14.107) 14.107 4.940 ( -0.000 0.000 4.956) 4.956 4.978 ( -0.000 0.000 4.568) 4.568 4.978 ( -0.000 0.000 4.568) 4.568 5.045 ( -0.000 0.000 0.185) 0.185 5.212 ( 0.000 -0.000 -0.949) 0.949 5.531 ( -0.000 0.000 1.171) 1.171 5.531 ( -0.000 0.000 1.171) 1.171 5.588 ( -0.000 0.000 2.183) 2.183 5.708 ( -0.000 0.000 0.867) 0.867 5.708 ( -0.000 0.000 0.867) 0.867 5.924 ( 0.000 -0.000 -20.254) 20.254 6.317 ( -0.000 0.000 1.461) 1.461 6.729 ( 0.000 -0.000 -4.260) 4.260 6.729 ( 0.000 -0.000 -4.260) 4.260 6.968 ( 0.000 -0.000 -2.950) 2.950 6.991 ( -0.000 0.000 4.645) 4.645 6.991 ( -0.000 0.000 4.645) 4.645 7.430 ( 0.000 -0.000 -1.188) 1.188 7.654 ( -0.000 0.000 8.983) 8.983 7.722 ( 0.000 -0.000 -5.498) 5.498 7.843 ( -0.000 0.000 7.157) 7.157 7.843 ( -0.000 0.000 7.157) 7.157 7.995 ( -0.000 0.000 1.132) 1.132 8.016 ( -0.000 0.000 0.391) 0.391 8.016 ( -0.000 0.000 0.391) 0.391 8.317 ( -0.000 0.000 2.266) 2.266 8.842 ( 0.000 -0.000 -3.965) 3.965 8.842 ( 0.000 -0.000 -3.965) 3.965 8.991 ( 0.000 -0.000 -3.414) 3.414 9.113 ( 0.000 -0.000 -7.917) 7.917 9.308 ( -0.000 0.000 1.287) 1.287 9.660 ( -0.000 0.000 0.935) 0.935 9.660 ( -0.000 0.000 0.935) 0.935 10.047 ( -0.000 0.000 3.436) 3.436 10.205 ( 0.000 -0.000 -2.795) 2.795 10.234 ( 0.000 -0.000 -0.285) 0.285 10.331 ( 0.000 -0.000 -3.474) 3.474 10.331 ( 0.000 -0.000 -3.474) 3.474 10.442 ( 0.000 -0.000 -3.717) 3.717 10.484 ( -0.000 0.000 0.910) 0.910 10.484 ( -0.000 0.000 0.910) 0.910 11.067 ( -0.000 0.000 9.386) 9.386 11.335 ( -0.000 0.000 0.841) 0.841 11.335 ( -0.000 0.000 0.841) 0.841 15.408 ( 0.000 -0.000 -11.509) 11.509 16.352 ( -0.000 0.000 2.402) 2.402 16.395 ( -0.000 0.000 5.284) 5.284 16.395 ( -0.000 0.000 5.284) 5.284 ======================= Grid point 156 (45/59) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( 0.000 0.000 0.000) 0.000 1.895 ( 0.000 0.000 -0.110) 0.110 1.895 ( 0.000 0.000 0.110) 0.110 2.136 ( 0.000 0.000 0.000) 0.000 2.418 ( 0.000 0.000 0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.625 ( 0.000 0.000 -7.000) 7.000 2.625 ( -0.000 -0.000 7.000) 7.000 2.923 ( 0.000 0.000 -4.958) 4.958 2.923 ( 0.000 0.000 4.958) 4.958 2.941 ( 0.000 0.000 0.000) 0.000 3.172 ( 0.000 0.000 0.000) 0.000 3.435 ( 0.000 0.000 -2.345) 2.345 3.435 ( -0.000 -0.000 2.345) 2.345 3.445 ( 0.000 0.000 0.000) 0.000 3.832 ( 0.000 0.000 0.000) 0.000 3.897 ( 0.000 0.000 -2.411) 2.411 3.897 ( 0.000 0.000 2.411) 2.411 3.965 ( 0.000 0.000 0.000) 0.000 4.059 ( 0.000 0.000 0.000) 0.000 4.235 ( 0.000 0.000 -12.092) 12.092 4.235 ( 0.000 0.000 12.092) 12.092 4.321 ( 0.000 0.000 0.000) 0.000 4.576 ( 0.000 0.000 0.000) 0.000 4.748 ( 0.000 0.000 -0.000) 0.000 5.369 ( 0.000 0.000 -2.666) 2.666 5.369 ( -0.000 -0.000 2.666) 2.666 5.816 ( 0.000 0.000 0.000) 0.000 5.822 ( 0.000 0.000 0.000) 0.000 5.904 ( 0.000 0.000 -0.000) 0.000 5.935 ( 0.000 0.000 -0.049) 0.049 5.935 ( 0.000 0.000 0.049) 0.049 5.994 ( 0.000 0.000 0.000) 0.000 6.044 ( -0.000 -0.000 0.000) 0.000 6.254 ( 0.000 0.000 -0.293) 0.293 6.254 ( 0.000 0.000 0.293) 0.293 6.294 ( -0.000 -0.000 -6.131) 6.131 6.294 ( 0.000 0.000 6.131) 6.131 6.352 ( 0.000 0.000 0.000) 0.000 6.455 ( 0.000 0.000 0.000) 0.000 6.497 ( 0.000 0.000 0.000) 0.000 6.865 ( 0.000 0.000 0.000) 0.000 7.271 ( 0.000 0.000 0.000) 0.000 7.808 ( 0.000 0.000 -9.557) 9.557 7.808 ( -0.000 -0.000 9.557) 9.557 7.838 ( 0.000 0.000 0.000) 0.000 7.855 ( 0.000 0.000 0.000) 0.000 8.200 ( -0.000 -0.000 -2.561) 2.561 8.200 ( 0.000 0.000 2.561) 2.561 8.541 ( 0.000 0.000 0.000) 0.000 8.543 ( 0.000 0.000 0.000) 0.000 9.061 ( 0.000 0.000 -3.285) 3.285 9.061 ( 0.000 0.000 3.285) 3.285 9.190 ( -0.000 -0.000 0.000) 0.000 9.666 ( 0.000 0.000 -2.358) 2.358 9.666 ( -0.000 -0.000 2.358) 2.358 9.717 ( 0.000 0.000 0.000) 0.000 10.033 ( -0.000 -0.000 0.000) 0.000 10.141 ( -0.000 -0.000 -0.000) 0.000 10.318 ( -0.000 -0.000 -2.554) 2.554 10.318 ( 0.000 0.000 2.554) 2.554 10.483 ( 0.000 0.000 0.000) 0.000 10.617 ( 0.000 0.000 -4.990) 4.990 10.617 ( 0.000 0.000 4.990) 4.990 10.727 ( 0.000 0.000 0.000) 0.000 10.878 ( 0.000 0.000 0.000) 0.000 11.305 ( 0.000 0.000 -1.247) 1.247 11.305 ( 0.000 0.000 1.247) 1.247 14.842 ( -0.000 -0.000 0.000) 0.000 16.064 ( 0.000 0.000 0.000) 0.000 16.453 ( 0.000 0.000 -6.999) 6.999 16.453 ( -0.000 -0.000 6.999) 6.999 ======================= Grid point 163 (46/59) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 16.323 -0.000 -0.000) 16.323 1.334 ( 17.200 -0.000 -0.000) 17.200 1.850 ( -3.911 0.000 0.000) 3.911 2.075 ( 10.432 -0.000 -0.000) 10.432 2.152 ( 10.051 -0.000 -0.000) 10.051 2.225 ( 2.542 -0.000 -0.000) 2.542 2.625 ( 14.058 -0.000 -0.000) 14.058 2.653 ( -7.013 0.000 0.000) 7.013 2.973 ( 8.845 -0.000 -0.000) 8.845 3.084 ( 0.543 -0.000 -0.000) 0.543 3.111 ( 6.682 -0.000 -0.000) 6.682 3.392 ( -9.857 0.000 0.000) 9.857 3.410 ( 4.307 -0.000 -0.000) 4.307 3.518 ( -0.818 0.000 0.000) 0.818 3.604 ( 3.784 -0.000 -0.000) 3.784 3.750 ( 8.155 -0.000 -0.000) 8.155 3.900 ( 0.201 -0.000 -0.000) 0.201 3.905 ( -1.896 0.000 0.000) 1.896 4.076 ( -2.055 0.000 0.000) 2.055 4.286 ( -1.441 0.000 0.000) 1.441 4.394 ( -6.279 0.000 0.000) 6.279 4.517 ( -1.980 0.000 0.000) 1.980 4.743 ( -1.064 0.000 0.000) 1.064 4.846 ( -7.296 0.000 0.000) 7.296 4.873 ( -2.231 0.000 0.000) 2.231 4.986 ( -4.242 0.000 0.000) 4.242 5.010 ( 2.417 -0.000 -0.000) 2.417 5.206 ( -3.514 0.000 0.000) 3.514 5.226 ( -1.803 0.000 0.000) 1.803 5.420 ( -4.979 0.000 0.000) 4.979 5.432 ( 1.525 -0.000 -0.000) 1.525 5.538 ( -0.638 0.000 0.000) 0.638 5.564 ( 1.482 -0.000 -0.000) 1.482 5.695 ( -2.377 0.000 0.000) 2.377 6.301 ( -1.807 0.000 0.000) 1.807 6.314 ( -5.824 0.000 0.000) 5.824 6.380 ( -8.050 0.000 0.000) 8.050 6.573 ( -7.060 0.000 0.000) 7.060 6.593 ( -3.814 0.000 0.000) 3.814 6.800 ( 6.466 -0.000 -0.000) 6.466 7.075 ( -3.222 0.000 0.000) 3.222 7.329 ( 10.554 -0.000 -0.000) 10.554 7.415 ( 2.243 -0.000 -0.000) 2.243 7.814 ( 6.394 -0.000 -0.000) 6.394 7.825 ( -1.994 0.000 0.000) 1.994 8.019 ( 0.640 -0.000 -0.000) 0.640 8.046 ( -0.291 0.000 0.000) 0.291 8.284 ( 5.009 -0.000 -0.000) 5.009 8.396 ( -1.455 0.000 0.000) 1.455 8.430 ( -5.540 0.000 0.000) 5.540 8.647 ( 5.591 -0.000 -0.000) 5.591 8.800 ( 0.182 -0.000 -0.000) 0.182 9.000 ( -3.018 0.000 0.000) 3.018 9.066 ( 3.239 -0.000 -0.000) 3.239 9.382 ( -10.929 0.000 0.000) 10.929 9.588 ( 5.233 -0.000 -0.000) 5.233 9.844 ( -7.287 0.000 0.000) 7.287 9.973 ( -3.203 0.000 0.000) 3.203 10.156 ( 8.078 -0.000 -0.000) 8.078 10.206 ( -0.963 0.000 0.000) 0.963 10.255 ( 2.709 -0.000 -0.000) 2.709 10.433 ( 3.195 -0.000 -0.000) 3.195 10.457 ( 2.328 -0.000 -0.000) 2.328 10.588 ( 1.771 -0.000 -0.000) 1.771 10.915 ( -2.393 0.000 0.000) 2.393 11.131 ( -6.690 0.000 0.000) 6.690 11.246 ( 1.013 -0.000 -0.000) 1.013 11.262 ( 0.226 -0.000 -0.000) 0.226 15.510 ( 2.010 -0.000 -0.000) 2.010 15.538 ( 4.179 -0.000 -0.000) 4.179 16.336 ( -4.357 0.000 0.000) 4.357 16.474 ( -4.633 0.000 0.000) 4.633 ======================= Grid point 171 (47/59) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 9.307 -6.613 -0.000) 11.417 1.562 ( 8.468 -3.897 -0.000) 9.321 1.775 ( -5.886 -0.038 0.000) 5.887 2.201 ( 5.060 2.016 -0.000) 5.447 2.280 ( 7.717 0.889 -0.000) 7.768 2.291 ( 7.507 -2.712 -0.000) 7.982 2.563 ( -3.284 0.948 0.000) 3.418 2.705 ( 3.073 3.458 0.000) 4.626 2.999 ( -1.264 -0.242 0.000) 1.287 3.079 ( -2.095 -0.055 0.000) 2.096 3.243 ( 7.100 6.663 -0.000) 9.737 3.290 ( -3.830 0.476 0.000) 3.859 3.449 ( 6.883 1.917 -0.000) 7.145 3.542 ( 3.809 -3.412 -0.000) 5.114 3.660 ( 2.693 0.519 -0.000) 2.743 3.782 ( 5.842 9.166 0.000) 10.870 3.861 ( 1.077 3.548 0.000) 3.708 3.938 ( 6.393 2.008 -0.000) 6.701 4.068 ( -1.344 1.970 0.000) 2.385 4.230 ( 6.047 1.071 -0.000) 6.141 4.393 ( -3.542 0.469 0.000) 3.573 4.499 ( 0.213 -3.609 -0.000) 3.615 4.688 ( -0.232 4.231 0.000) 4.237 4.732 ( -5.554 5.610 0.000) 7.894 4.835 ( -7.234 -5.506 0.000) 9.091 5.028 ( -3.593 -9.684 -0.000) 10.330 5.039 ( -1.166 -4.896 -0.000) 5.033 5.172 ( -2.500 -0.873 0.000) 2.648 5.227 ( -2.476 -4.196 -0.000) 4.872 5.342 ( -5.584 -0.937 0.000) 5.662 5.469 ( -3.580 -7.024 -0.000) 7.884 5.508 ( -0.755 2.133 0.000) 2.263 5.576 ( 0.162 0.125 -0.000) 0.205 5.749 ( -4.551 -9.142 -0.000) 10.212 6.142 ( -11.669 -0.964 0.000) 11.709 6.236 ( -7.534 -2.621 0.000) 7.976 6.266 ( -9.263 -1.915 0.000) 9.459 6.413 ( -12.374 0.237 0.000) 12.377 6.625 ( 5.930 2.555 -0.000) 6.457 6.936 ( 14.173 5.019 -0.000) 15.036 7.041 ( 3.266 3.832 0.000) 5.035 7.450 ( 9.313 3.859 -0.000) 10.081 7.478 ( 9.445 3.993 -0.000) 10.255 7.789 ( -0.268 0.406 0.000) 0.487 7.907 ( 1.684 3.243 0.000) 3.654 7.954 ( 0.547 -0.699 -0.000) 0.888 8.082 ( -0.060 -0.613 -0.000) 0.615 8.285 ( -5.589 3.147 0.000) 6.414 8.334 ( 1.468 1.899 0.000) 2.400 8.445 ( 2.744 -4.815 -0.000) 5.542 8.718 ( 4.010 0.008 -0.000) 4.010 8.828 ( -2.073 -1.517 0.000) 2.568 8.918 ( -4.235 1.040 0.000) 4.361 9.122 ( 1.931 -1.717 -0.000) 2.584 9.256 ( -12.770 -6.226 0.000) 14.207 9.626 ( -0.199 -0.236 -0.000) 0.308 9.785 ( -7.254 -6.249 0.000) 9.575 9.940 ( -0.170 0.624 0.000) 0.647 10.172 ( -1.256 1.154 0.000) 1.705 10.241 ( 6.670 3.904 -0.000) 7.729 10.324 ( 5.588 -0.169 -0.000) 5.590 10.474 ( 3.466 1.428 -0.000) 3.748 10.492 ( 2.745 0.413 -0.000) 2.775 10.602 ( 1.723 1.271 -0.000) 2.141 10.865 ( -2.684 1.280 0.000) 2.974 11.072 ( -7.159 -5.208 0.000) 8.853 11.252 ( 1.316 1.325 0.000) 1.868 11.272 ( 1.024 0.124 -0.000) 1.032 15.389 ( 5.116 12.476 0.000) 13.485 15.745 ( 3.424 -11.115 -0.000) 11.630 16.200 ( -6.038 7.213 0.000) 9.407 16.469 ( -3.765 -5.973 -0.000) 7.060 ======================= Grid point 172 (48/59) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 9.386 -0.000 5.069) 10.667 1.610 ( 7.566 -0.000 10.138) 12.650 1.806 ( -5.552 0.000 3.482) 6.553 2.152 ( 10.381 -0.000 -7.891) 13.039 2.229 ( 6.136 -0.000 -2.417) 6.595 2.373 ( 4.115 0.000 7.025) 8.141 2.548 ( -0.304 0.000 -0.344) 0.459 2.774 ( 1.172 0.000 4.202) 4.362 3.018 ( -1.143 0.000 2.242) 2.516 3.084 ( -3.054 0.000 0.969) 3.204 3.194 ( 0.451 -0.000 -6.256) 6.273 3.362 ( 6.416 -0.000 3.051) 7.105 3.477 ( 1.639 -0.000 -0.138) 1.645 3.495 ( 4.443 -0.000 -0.763) 4.508 3.670 ( 3.033 -0.000 0.694) 3.111 3.844 ( 6.172 -0.000 -3.306) 7.002 3.867 ( 1.473 -0.000 -4.310) 4.555 3.950 ( 8.258 -0.000 -0.240) 8.262 4.054 ( -1.251 0.000 0.542) 1.364 4.194 ( 2.649 -0.000 -7.847) 8.282 4.344 ( -0.881 -0.000 -1.393) 1.648 4.513 ( 1.621 -0.000 0.113) 1.625 4.696 ( -1.598 -0.000 -4.263) 4.552 4.749 ( -6.718 0.000 0.270) 6.723 4.820 ( -4.291 0.000 -2.340) 4.887 4.891 ( -4.423 0.000 -3.261) 5.495 5.051 ( -3.636 0.000 4.034) 5.431 5.150 ( -3.903 0.000 -3.227) 5.064 5.162 ( -1.322 0.000 1.323) 1.870 5.334 ( -4.296 0.000 0.731) 4.358 5.454 ( -5.295 0.000 4.111) 6.704 5.584 ( -2.010 0.000 2.866) 3.501 5.649 ( -0.047 0.000 9.930) 9.930 5.766 ( -0.991 0.000 12.913) 12.951 6.118 ( -13.602 0.000 -2.446) 13.821 6.215 ( -8.605 0.000 -0.432) 8.616 6.271 ( -7.828 0.000 3.175) 8.448 6.449 ( -12.261 0.000 4.079) 12.922 6.644 ( 7.733 -0.000 -0.008) 7.733 6.953 ( 13.717 -0.000 -2.732) 13.986 7.068 ( 2.840 -0.000 0.120) 2.842 7.432 ( 9.088 -0.000 -5.881) 10.825 7.487 ( 9.715 -0.000 -3.001) 10.168 7.781 ( -1.420 -0.000 -2.237) 2.649 7.885 ( 3.447 -0.000 -1.758) 3.869 7.975 ( 0.991 -0.000 -5.664) 5.750 8.044 ( -1.278 0.000 1.407) 1.901 8.257 ( -0.637 -0.000 -4.319) 4.366 8.327 ( -4.854 0.000 -2.489) 5.455 8.498 ( 2.824 0.000 6.956) 7.507 8.631 ( 2.592 -0.000 -7.426) 7.866 8.871 ( -0.775 0.000 6.489) 6.535 8.934 ( -4.192 0.000 -0.244) 4.199 9.129 ( 2.713 -0.000 2.198) 3.491 9.243 ( -11.573 0.000 4.122) 12.285 9.629 ( 0.006 0.000 0.441) 0.441 9.750 ( -7.482 0.000 1.618) 7.655 9.946 ( -0.138 0.000 0.193) 0.237 10.181 ( 0.230 -0.000 -0.265) 0.351 10.267 ( 5.576 -0.000 -0.277) 5.583 10.323 ( 4.916 -0.000 0.503) 4.942 10.489 ( 2.779 -0.000 0.363) 2.802 10.499 ( 3.462 -0.000 0.733) 3.538 10.600 ( 1.611 -0.000 -1.646) 2.304 10.849 ( -2.468 -0.000 -3.475) 4.262 11.006 ( -6.963 0.000 -3.323) 7.715 11.236 ( 2.426 -0.000 -1.661) 2.940 11.304 ( -0.501 0.000 2.251) 2.306 15.487 ( 6.705 -0.000 -3.742) 7.679 15.702 ( 0.816 0.000 9.582) 9.617 16.271 ( -4.166 0.000 -0.092) 4.167 16.405 ( -5.082 0.000 -0.212) 5.086 ======================= Grid point 178 (49/59) ======================= q-point: ( 0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( -0.060 -0.060 -0.000) 0.085 1.613 ( -0.845 -0.845 0.000) 1.195 1.723 ( -3.961 -3.961 0.000) 5.601 2.213 ( 3.541 3.541 -0.000) 5.008 2.314 ( 1.816 1.816 -0.000) 2.568 2.434 ( -0.140 -0.140 0.000) 0.198 2.515 ( 5.685 5.685 -0.000) 8.040 2.680 ( 1.547 1.547 -0.000) 2.188 3.025 ( -2.175 -2.175 -0.000) 3.076 3.074 ( -2.453 -2.453 -0.000) 3.469 3.140 ( 8.277 8.277 0.000) 11.705 3.259 ( -0.970 -0.970 -0.000) 1.371 3.528 ( 5.542 5.542 -0.000) 7.837 3.620 ( 3.294 3.294 0.000) 4.658 3.678 ( 0.829 0.829 0.000) 1.172 3.717 ( 1.984 1.984 -0.000) 2.806 3.879 ( 6.180 6.180 -0.000) 8.740 3.987 ( 2.601 2.601 0.000) 3.678 3.990 ( 5.833 5.833 -0.000) 8.249 4.316 ( 1.293 1.293 -0.000) 1.828 4.390 ( 3.470 3.470 0.000) 4.907 4.483 ( 1.163 1.163 -0.000) 1.644 4.628 ( 2.092 2.092 0.000) 2.959 4.682 ( -4.120 -4.120 -0.000) 5.827 4.808 ( -5.009 -5.009 -0.000) 7.083 5.034 ( 0.407 0.407 -0.000) 0.576 5.116 ( -15.457 -15.457 -0.000) 21.859 5.156 ( -1.365 -1.365 0.000) 1.930 5.269 ( -4.212 -4.212 -0.000) 5.957 5.305 ( -3.551 -3.551 0.000) 5.022 5.479 ( 1.242 1.242 -0.000) 1.757 5.507 ( -10.504 -10.504 -0.000) 14.855 5.568 ( -0.628 -0.628 -0.000) 0.888 5.747 ( -4.472 -4.472 -0.000) 6.324 6.130 ( -3.623 -3.623 -0.000) 5.123 6.178 ( -7.283 -7.283 -0.000) 10.300 6.202 ( -6.093 -6.093 -0.000) 8.617 6.286 ( -8.275 -8.275 -0.000) 11.703 6.653 ( 6.131 6.131 -0.000) 8.671 7.003 ( 8.773 8.773 -0.000) 12.407 7.048 ( 8.042 8.042 0.000) 11.373 7.492 ( 6.823 6.823 -0.000) 9.649 7.520 ( 9.637 9.637 -0.000) 13.629 7.817 ( 2.289 2.289 -0.000) 3.238 7.825 ( -0.955 -0.955 0.000) 1.351 8.014 ( -2.906 -2.906 -0.000) 4.109 8.065 ( 2.913 2.913 -0.000) 4.119 8.210 ( -3.557 -3.557 -0.000) 5.030 8.332 ( 3.099 3.099 -0.000) 4.382 8.532 ( -1.452 -1.452 0.000) 2.054 8.747 ( 2.133 2.133 -0.000) 3.016 8.771 ( 0.474 0.474 -0.000) 0.671 8.905 ( -4.131 -4.131 -0.000) 5.843 9.150 ( -0.206 -0.206 -0.000) 0.291 9.206 ( -11.309 -11.309 -0.000) 15.993 9.620 ( -2.007 -2.007 -0.000) 2.839 9.785 ( -8.617 -8.617 -0.000) 12.187 9.939 ( 1.788 1.788 -0.000) 2.528 10.151 ( 0.433 0.433 -0.000) 0.613 10.258 ( 5.850 5.850 -0.000) 8.273 10.372 ( 3.084 3.084 -0.000) 4.362 10.487 ( 2.575 2.575 -0.000) 3.642 10.511 ( 2.174 2.174 -0.000) 3.075 10.606 ( 1.662 1.662 -0.000) 2.350 10.830 ( -0.800 -0.800 -0.000) 1.131 11.060 ( -6.952 -6.952 -0.000) 9.831 11.251 ( 1.635 1.635 -0.000) 2.313 11.280 ( 0.755 0.755 -0.000) 1.067 15.333 ( 8.873 8.873 -0.000) 12.548 15.907 ( -6.266 -6.266 -0.000) 8.861 16.042 ( 3.795 3.795 0.000) 5.367 16.490 ( -5.021 -5.021 -0.000) 7.101 ======================= Grid point 180 (50/59) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 2.866 -4.842 2.487) 6.152 1.669 ( -1.074 -1.867 6.582) 6.926 1.722 ( -5.890 -0.779 3.958) 7.139 2.233 ( 6.588 5.178 -5.003) 9.760 2.359 ( 6.004 -1.305 0.444) 6.160 2.414 ( 3.519 -0.751 1.882) 4.061 2.588 ( 5.044 1.367 2.462) 5.777 2.725 ( -0.874 6.234 0.203) 6.298 3.001 ( -1.972 -3.184 3.483) 5.115 3.039 ( -4.367 -2.878 1.485) 5.437 3.182 ( -1.523 -0.260 -6.537) 6.717 3.319 ( 2.191 10.089 2.084) 10.532 3.539 ( 4.140 -2.127 0.366) 4.669 3.634 ( 8.371 -0.210 -2.993) 8.893 3.700 ( 4.783 3.142 0.324) 5.732 3.813 ( 2.569 10.326 -1.920) 10.813 3.904 ( 6.719 1.316 -3.245) 7.577 4.005 ( -0.536 1.989 -1.502) 2.550 4.090 ( 6.793 2.596 0.613) 7.298 4.285 ( -0.240 -1.293 -7.540) 7.654 4.347 ( 9.163 0.504 -0.248) 9.180 4.510 ( -1.879 4.818 -2.166) 5.607 4.628 ( -3.204 -0.971 -0.423) 3.375 4.679 ( -1.113 -0.134 -1.074) 1.553 4.806 ( -6.231 -6.932 4.921) 10.541 4.902 ( -9.061 -11.963 -1.152) 15.052 4.966 ( -6.582 0.271 -3.294) 7.365 5.125 ( 0.053 0.133 -1.309) 1.317 5.194 ( 0.115 -4.221 -0.968) 4.332 5.277 ( -4.876 -0.935 2.895) 5.748 5.390 ( -8.244 -5.557 0.730) 9.969 5.574 ( -1.017 -1.008 4.313) 4.545 5.650 ( -1.889 -2.482 9.176) 9.691 5.714 ( -6.668 -0.658 4.978) 8.347 6.031 ( -2.266 -4.808 0.638) 5.354 6.111 ( -7.649 -1.572 -0.163) 7.810 6.178 ( -6.891 -2.457 5.455) 9.126 6.286 ( -10.470 -2.653 7.762) 13.301 6.736 ( 8.576 4.678 0.508) 9.782 7.084 ( 8.623 3.943 -2.430) 9.789 7.125 ( 7.788 4.661 -0.961) 9.127 7.532 ( 7.949 4.333 -6.362) 11.065 7.591 ( 9.611 5.233 -4.668) 11.898 7.776 ( 0.218 -2.383 -1.629) 2.895 7.872 ( -1.423 5.642 -4.050) 7.089 7.983 ( 1.859 -2.606 1.994) 3.771 8.064 ( -0.723 -1.381 -1.357) 2.067 8.183 ( -5.649 1.011 -1.345) 5.894 8.293 ( 0.372 0.224 -7.049) 7.062 8.565 ( 4.576 -0.812 5.946) 7.547 8.658 ( 0.696 1.130 -8.509) 8.612 8.847 ( -2.962 -0.408 3.021) 4.250 8.888 ( -3.383 -2.956 5.052) 6.760 9.112 ( -10.519 -5.129 4.365) 12.491 9.172 ( 1.437 -0.413 3.462) 3.771 9.600 ( -3.743 -1.425 1.248) 4.195 9.690 ( -7.610 -6.109 1.834) 9.929 9.961 ( 2.618 1.434 -0.581) 3.041 10.170 ( -0.115 0.645 1.162) 1.334 10.324 ( 5.527 3.697 -0.793) 6.696 10.388 ( 3.842 0.553 -0.917) 3.988 10.514 ( 2.594 1.834 -0.954) 3.317 10.540 ( 3.268 1.764 0.005) 3.713 10.621 ( 1.678 0.245 -0.264) 1.716 10.806 ( -2.348 0.261 -2.901) 3.741 10.944 ( -6.737 -4.838 -3.561) 9.027 11.267 ( 2.151 0.627 -0.550) 2.307 11.295 ( 0.188 0.850 0.747) 1.147 15.481 ( 7.608 10.094 1.292) 12.705 15.817 ( 0.153 -9.590 5.286) 10.951 16.141 ( -2.929 6.904 1.121) 7.583 16.399 ( -4.833 -6.007 -1.522) 7.859 ======================= Grid point 181 (51/59) ======================= q-point: (-0.25 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 1.450 -0.000 1.531) 2.109 1.734 ( -5.447 0.000 2.825) 6.136 1.762 ( -7.489 0.000 2.033) 7.760 2.181 ( 11.820 -0.000 -10.246) 15.643 2.263 ( 6.595 -0.000 -4.797) 8.155 2.501 ( 0.803 0.000 6.073) 6.126 2.694 ( 6.819 0.000 11.491) 13.362 2.815 ( -1.059 0.000 3.228) 3.397 3.007 ( -2.319 0.000 -1.761) 2.912 3.055 ( -2.428 0.000 3.685) 4.413 3.118 ( -4.816 0.000 2.182) 5.287 3.432 ( 3.505 -0.000 0.456) 3.534 3.542 ( 2.853 -0.000 2.416) 3.739 3.558 ( 8.008 -0.000 -6.540) 10.339 3.714 ( 5.442 -0.000 -2.553) 6.011 3.831 ( 3.780 -0.000 -6.068) 7.149 3.861 ( 5.106 -0.000 -3.771) 6.348 4.004 ( -2.537 0.000 -1.339) 2.869 4.073 ( 6.323 -0.000 -2.237) 6.707 4.168 ( 4.622 -0.000 -3.065) 5.546 4.399 ( 5.320 -0.000 1.043) 5.421 4.508 ( 3.203 -0.000 -9.628) 10.147 4.536 ( -1.853 -0.000 -7.084) 7.322 4.665 ( -5.362 0.000 -0.353) 5.374 4.709 ( -5.636 0.000 -2.885) 6.331 4.797 ( -3.631 0.000 0.803) 3.719 4.989 ( -9.950 0.000 2.181) 10.187 5.109 ( 1.808 -0.000 -0.861) 2.002 5.221 ( -1.656 0.000 7.982) 8.152 5.325 ( -2.984 0.000 4.052) 5.032 5.404 ( -11.220 0.000 7.140) 13.299 5.557 ( -2.998 0.000 0.401) 3.025 5.747 ( -11.634 0.000 0.933) 11.671 5.782 ( -9.691 0.000 5.520) 11.153 6.070 ( -0.508 0.000 7.059) 7.077 6.151 ( 0.339 0.000 7.875) 7.883 6.292 ( -3.873 0.000 11.544) 12.176 6.396 ( -7.925 0.000 9.454) 12.336 6.787 ( 10.467 -0.000 1.360) 10.555 7.050 ( 8.862 -0.000 -5.049) 10.200 7.142 ( 6.918 -0.000 -2.557) 7.375 7.442 ( 7.621 -0.000 -8.888) 11.708 7.541 ( 9.195 -0.000 -8.490) 12.515 7.715 ( -1.791 -0.000 -3.614) 4.034 7.812 ( -1.446 -0.000 -7.737) 7.871 7.960 ( 3.490 -0.000 -1.931) 3.988 8.069 ( -0.179 0.000 3.174) 3.179 8.177 ( -6.176 0.000 -1.316) 6.314 8.215 ( -3.299 0.000 -3.239) 4.623 8.477 ( 2.039 -0.000 -12.001) 12.173 8.701 ( 5.049 0.000 7.067) 8.685 8.876 ( -3.118 0.000 3.060) 4.369 8.957 ( -3.018 0.000 6.350) 7.030 9.143 ( -6.547 0.000 3.499) 7.423 9.234 ( 0.627 0.000 4.676) 4.718 9.617 ( -3.376 0.000 1.796) 3.824 9.675 ( -7.454 0.000 2.656) 7.913 9.960 ( 1.893 -0.000 -0.732) 2.030 10.193 ( 0.356 0.000 1.087) 1.144 10.330 ( 5.193 -0.000 -1.609) 5.437 10.382 ( 3.108 -0.000 -0.403) 3.135 10.510 ( 1.000 -0.000 -1.271) 1.617 10.556 ( 3.170 -0.000 -0.931) 3.304 10.600 ( 2.374 -0.000 -1.511) 2.814 10.758 ( -2.785 0.000 -3.240) 4.272 10.842 ( -6.817 0.000 -5.352) 8.667 11.260 ( 2.912 -0.000 -0.618) 2.977 11.315 ( -0.696 0.000 0.737) 1.014 15.595 ( 10.884 -0.000 0.850) 10.917 15.843 ( -0.258 0.000 9.866) 9.869 16.219 ( -1.920 0.000 -1.629) 2.517 16.318 ( -7.781 0.000 1.232) 7.878 ======================= Grid point 188 (52/59) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( -1.532 -1.532 0.136) 2.171 1.682 ( -3.677 -3.677 -0.010) 5.200 1.695 ( -5.257 -5.257 1.258) 7.540 2.251 ( 7.194 7.194 -6.921) 12.305 2.377 ( 1.281 1.281 -8.969) 9.150 2.487 ( 1.470 1.470 4.218) 4.702 2.730 ( 4.888 4.888 7.387) 10.117 2.808 ( 2.641 2.641 10.840) 11.466 2.998 ( -3.618 -3.618 2.788) 5.826 3.045 ( -4.185 -4.185 7.682) 9.697 3.057 ( -1.587 -1.587 -5.675) 6.103 3.431 ( 7.118 7.118 2.548) 10.383 3.569 ( -0.819 -0.819 1.247) 1.702 3.636 ( 2.751 2.751 -6.219) 7.336 3.769 ( 9.046 9.046 -8.570) 15.398 3.850 ( 6.039 6.039 -2.514) 8.903 3.906 ( -0.517 -0.517 -6.394) 6.436 3.970 ( 1.630 1.630 1.235) 2.615 4.160 ( -2.169 -2.169 -7.441) 8.048 4.207 ( 4.061 4.061 1.137) 5.854 4.431 ( 2.662 2.662 -0.133) 3.767 4.436 ( 1.294 1.294 -5.169) 5.483 4.546 ( 0.511 0.511 -8.894) 8.923 4.624 ( 1.150 1.150 -3.889) 4.216 4.730 ( -11.166 -11.166 2.244) 15.950 4.831 ( -1.197 -1.197 -1.165) 2.055 4.845 ( -9.436 -9.436 5.685) 14.505 5.131 ( 0.921 0.921 -0.635) 1.449 5.238 ( -1.831 -1.831 8.210) 8.609 5.281 ( -4.165 -4.165 6.718) 8.935 5.314 ( -2.162 -2.162 1.242) 3.300 5.550 ( -2.528 -2.528 -2.043) 4.117 5.654 ( -4.523 -4.523 1.471) 6.563 5.686 ( -6.456 -6.456 2.077) 9.364 6.060 ( -1.988 -1.988 5.669) 6.328 6.172 ( 1.391 1.391 12.464) 12.618 6.255 ( -0.694 -0.694 12.987) 13.024 6.336 ( -4.159 -4.159 12.282) 13.618 6.870 ( 7.185 7.185 1.606) 10.287 7.139 ( 4.617 4.617 -4.431) 7.891 7.170 ( 3.767 3.767 -3.662) 6.464 7.500 ( 3.967 3.967 -8.482) 10.170 7.602 ( 6.101 6.101 -8.593) 12.177 7.728 ( -2.898 -2.898 -2.792) 4.959 7.775 ( 1.628 1.628 -9.664) 9.935 8.018 ( 0.473 0.473 -2.971) 3.045 8.061 ( -0.044 -0.044 3.780) 3.780 8.100 ( -2.746 -2.746 -0.279) 3.893 8.188 ( -1.842 -1.842 -4.587) 5.275 8.500 ( 0.967 0.967 -12.582) 12.656 8.738 ( 4.046 4.046 7.029) 9.063 8.864 ( -1.734 -1.734 4.592) 5.206 8.932 ( -2.525 -2.525 6.074) 7.045 9.072 ( -6.327 -6.327 6.505) 11.063 9.256 ( 2.084 2.084 3.401) 4.501 9.578 ( -2.749 -2.749 2.539) 4.643 9.626 ( -5.737 -5.737 2.658) 8.538 9.978 ( 1.568 1.568 -1.431) 2.640 10.193 ( 0.236 0.236 1.580) 1.615 10.373 ( 3.392 3.392 -1.503) 5.027 10.407 ( 1.412 1.412 -1.373) 2.424 10.514 ( 1.593 1.593 -3.142) 3.867 10.568 ( 2.223 2.223 -1.388) 3.437 10.647 ( 0.515 0.515 0.837) 1.110 10.720 ( -1.414 -1.414 -4.776) 5.178 10.790 ( -4.878 -4.878 -5.145) 8.605 11.290 ( 1.173 1.173 -0.095) 1.661 11.303 ( 0.360 0.360 0.179) 0.539 15.649 ( 9.982 9.982 3.941) 14.657 15.896 ( -3.834 -3.834 9.224) 10.699 16.146 ( 1.663 1.663 0.057) 2.353 16.288 ( -6.496 -6.496 -1.734) 9.349 ======================= Grid point 189 (53/59) ======================= q-point: (-0.25 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( -1.473 -0.000 -8.092) 8.225 1.589 ( -9.133 0.000 -7.683) 11.934 1.635 ( -5.698 0.000 -1.454) 5.881 2.185 ( 8.904 -0.000 -10.053) 13.429 2.238 ( 2.267 -0.000 -8.337) 8.640 2.526 ( -2.698 0.000 -0.345) 2.720 2.866 ( 4.964 -0.000 -1.237) 5.116 2.921 ( 0.883 -0.000 0.303) 0.934 3.028 ( 1.748 0.000 8.047) 8.234 3.116 ( -1.302 0.000 13.930) 13.991 3.155 ( -4.897 0.000 11.977) 12.939 3.522 ( 6.434 -0.000 0.246) 6.439 3.543 ( 6.019 -0.000 -7.480) 9.601 3.571 ( 0.675 -0.000 -2.356) 2.451 3.718 ( 4.892 -0.000 -7.331) 8.813 3.785 ( 4.533 -0.000 -7.593) 8.843 3.850 ( 1.993 -0.000 -4.627) 5.038 3.974 ( -4.247 -0.000 -7.483) 8.604 3.987 ( -3.243 0.000 -3.604) 4.848 4.255 ( 10.013 -0.000 1.785) 10.171 4.330 ( 2.190 -0.000 -7.711) 8.016 4.487 ( -3.722 0.000 -0.974) 3.848 4.512 ( 5.719 -0.000 0.928) 5.793 4.585 ( -5.321 0.000 1.387) 5.499 4.677 ( -0.198 0.000 1.534) 1.546 4.769 ( -2.710 0.000 2.656) 3.795 4.881 ( -10.650 0.000 3.834) 11.319 5.110 ( 0.594 -0.000 -2.463) 2.533 5.296 ( 0.167 0.000 1.400) 1.410 5.357 ( -1.550 0.000 8.454) 8.595 5.410 ( -8.075 0.000 11.051) 13.686 5.518 ( -1.691 0.000 -0.287) 1.715 5.604 ( -4.558 0.000 0.042) 4.559 5.662 ( -10.253 0.000 0.308) 10.257 6.139 ( -2.061 0.000 6.695) 7.005 6.365 ( 2.505 0.000 9.967) 10.277 6.476 ( 0.451 0.000 14.778) 14.785 6.495 ( -1.599 0.000 13.474) 13.568 6.952 ( 8.558 -0.000 1.075) 8.625 7.070 ( 6.061 -0.000 -7.620) 9.736 7.130 ( 0.501 -0.000 -6.316) 6.336 7.421 ( 6.453 -0.000 -6.576) 9.213 7.507 ( 6.864 -0.000 -11.783) 13.637 7.646 ( -1.244 0.000 -1.502) 1.950 7.685 ( -4.579 0.000 -2.189) 5.075 7.987 ( 3.674 -0.000 -1.502) 3.969 8.064 ( -4.587 0.000 -1.213) 4.744 8.099 ( -0.071 -0.000 -1.554) 1.556 8.133 ( -4.095 0.000 -1.607) 4.399 8.329 ( 1.328 -0.000 -9.712) 9.803 8.868 ( 4.885 -0.000 4.640) 6.738 8.909 ( -0.229 0.000 3.322) 3.330 8.991 ( -2.431 0.000 3.996) 4.677 9.123 ( -5.624 0.000 6.767) 8.799 9.302 ( 2.609 -0.000 0.380) 2.636 9.599 ( -2.963 0.000 2.457) 3.849 9.618 ( -5.560 0.000 2.804) 6.227 9.970 ( 1.054 -0.000 -0.775) 1.308 10.216 ( 0.253 0.000 1.151) 1.179 10.366 ( 4.497 -0.000 -2.885) 5.343 10.403 ( 0.977 -0.000 -0.580) 1.136 10.475 ( -1.299 -0.000 -3.306) 3.552 10.562 ( 2.026 -0.000 -2.774) 3.435 10.593 ( 1.415 -0.000 -4.738) 4.945 10.659 ( -5.443 0.000 -5.712) 7.890 10.725 ( -1.728 0.000 3.116) 3.563 11.294 ( 2.114 -0.000 0.018) 2.114 11.313 ( -0.499 0.000 0.324) 0.594 15.796 ( 14.664 -0.000 -0.492) 14.672 15.994 ( 0.136 0.000 10.978) 10.979 16.127 ( -4.823 0.000 -3.582) 6.008 16.260 ( -7.212 0.000 5.783) 9.244 ======================= Grid point 197 (54/59) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 0.000 -0.000 -17.311) 17.311 1.308 ( 0.000 -0.000 -17.311) 17.311 1.610 ( -0.000 0.000 0.909) 0.909 2.116 ( 0.000 -0.000 -8.690) 8.690 2.116 ( 0.000 -0.000 -8.690) 8.690 2.429 ( 0.000 -0.000 -11.515) 11.515 2.846 ( 0.000 -0.000 -7.408) 7.408 2.882 ( 0.000 -0.000 -0.962) 0.962 3.116 ( -0.000 0.000 0.119) 0.119 3.298 ( -0.000 0.000 7.523) 7.523 3.298 ( -0.000 0.000 7.523) 7.523 3.460 ( 0.000 -0.000 -9.471) 9.471 3.554 ( 0.000 -0.000 -11.601) 11.601 3.574 ( 0.000 -0.000 -0.974) 0.974 3.574 ( 0.000 -0.000 -0.974) 0.974 3.751 ( 0.000 -0.000 -6.529) 6.529 3.832 ( -0.000 0.000 1.457) 1.457 3.832 ( -0.000 0.000 1.457) 1.457 3.957 ( -0.000 0.000 0.424) 0.424 4.324 ( -0.000 0.000 1.678) 1.678 4.421 ( -0.000 0.000 2.571) 2.571 4.421 ( -0.000 0.000 2.571) 2.571 4.515 ( -0.000 0.000 5.244) 5.244 4.637 ( 0.000 -0.000 -4.269) 4.269 4.718 ( -0.000 0.000 9.161) 9.161 4.829 ( -0.000 0.000 5.152) 5.152 4.829 ( -0.000 0.000 5.152) 5.152 5.075 ( 0.000 -0.000 -2.337) 2.337 5.285 ( 0.000 -0.000 -2.635) 2.635 5.469 ( -0.000 0.000 5.888) 5.888 5.469 ( -0.000 0.000 5.888) 5.888 5.527 ( -0.000 0.000 1.431) 1.431 5.599 ( -0.000 0.000 3.507) 3.507 5.599 ( -0.000 0.000 3.507) 3.507 6.216 ( -0.000 0.000 5.580) 5.580 6.411 ( 0.000 -0.000 -6.097) 6.097 6.691 ( -0.000 0.000 12.308) 12.308 6.691 ( -0.000 0.000 12.308) 12.308 6.990 ( 0.000 -0.000 -8.656) 8.656 6.990 ( 0.000 -0.000 -8.656) 8.656 7.041 ( 0.000 -0.000 -0.482) 0.482 7.429 ( 0.000 -0.000 -1.542) 1.542 7.437 ( 0.000 -0.000 -1.597) 1.597 7.656 ( -0.000 0.000 3.710) 3.710 7.656 ( -0.000 0.000 3.710) 3.710 8.010 ( 0.000 -0.000 -11.339) 11.339 8.017 ( 0.000 -0.000 -0.366) 0.366 8.017 ( 0.000 -0.000 -0.366) 0.366 8.038 ( 0.000 -0.000 -2.863) 2.863 8.273 ( 0.000 -0.000 -0.176) 0.176 8.927 ( 0.000 -0.000 -0.647) 0.647 8.927 ( 0.000 -0.000 -0.647) 0.647 9.027 ( -0.000 0.000 2.063) 2.063 9.191 ( -0.000 0.000 7.049) 7.049 9.298 ( 0.000 -0.000 -3.679) 3.679 9.614 ( -0.000 0.000 2.355) 2.355 9.614 ( -0.000 0.000 2.355) 2.355 9.975 ( -0.000 0.000 0.794) 0.794 10.231 ( -0.000 0.000 0.681) 0.681 10.356 ( 0.000 -0.000 -7.065) 7.065 10.399 ( 0.000 -0.000 -0.592) 0.592 10.399 ( 0.000 -0.000 -0.592) 0.592 10.526 ( 0.000 -0.000 -4.682) 4.682 10.526 ( 0.000 -0.000 -4.682) 4.682 10.547 ( 0.000 -0.000 -3.131) 3.131 10.796 ( -0.000 0.000 7.460) 7.460 11.314 ( -0.000 0.000 0.475) 0.475 11.314 ( -0.000 0.000 0.475) 0.475 15.805 ( 0.000 -0.000 -14.138) 14.138 16.158 ( -0.000 0.000 10.634) 10.634 16.158 ( -0.000 0.000 10.634) 10.634 16.260 ( -0.000 0.000 3.597) 3.597 ======================= Grid point 242 (55/59) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 5.392 -0.000 -0.000) 5.392 1.605 ( 0.910 -0.000 -0.000) 0.910 1.686 ( -6.133 0.000 0.000) 6.133 2.333 ( 5.422 -0.000 -0.000) 5.422 2.343 ( 5.828 -0.000 -0.000) 5.828 2.371 ( 5.230 -0.000 -0.000) 5.230 2.588 ( 5.681 -0.000 -0.000) 5.681 2.774 ( 1.034 -0.000 -0.000) 1.034 2.944 ( -3.738 0.000 0.000) 3.738 3.004 ( -6.718 0.000 0.000) 6.718 3.228 ( -2.930 0.000 0.000) 2.930 3.430 ( 5.145 -0.000 -0.000) 5.145 3.460 ( 0.730 -0.000 -0.000) 0.730 3.652 ( 10.688 -0.000 -0.000) 10.688 3.714 ( 4.835 -0.000 -0.000) 4.835 3.920 ( 4.178 -0.000 -0.000) 4.178 3.973 ( 4.947 -0.000 -0.000) 4.947 4.030 ( 1.152 -0.000 -0.000) 1.152 4.126 ( 11.791 -0.000 -0.000) 11.791 4.314 ( -0.532 0.000 0.000) 0.532 4.394 ( 7.969 -0.000 -0.000) 7.969 4.488 ( -0.086 0.000 0.000) 0.086 4.602 ( -7.558 0.000 0.000) 7.558 4.689 ( -10.530 0.000 0.000) 10.530 4.731 ( -4.300 0.000 0.000) 4.300 4.788 ( -8.798 0.000 0.000) 8.798 5.043 ( -0.756 0.000 0.000) 0.756 5.149 ( 0.121 -0.000 -0.000) 0.121 5.183 ( -0.372 0.000 0.000) 0.372 5.246 ( -5.827 0.000 0.000) 5.827 5.340 ( -6.574 0.000 0.000) 6.574 5.538 ( 0.453 -0.000 -0.000) 0.453 5.589 ( -1.579 0.000 0.000) 1.579 5.621 ( -1.663 0.000 0.000) 1.663 5.994 ( -5.420 0.000 0.000) 5.420 6.089 ( -9.027 0.000 0.000) 9.027 6.125 ( -8.114 0.000 0.000) 8.114 6.207 ( -14.041 0.000 0.000) 14.041 6.767 ( 9.481 -0.000 -0.000) 9.481 7.128 ( 5.803 -0.000 -0.000) 5.803 7.164 ( 10.436 -0.000 -0.000) 10.436 7.636 ( 9.853 -0.000 -0.000) 9.853 7.646 ( 10.542 -0.000 -0.000) 10.542 7.761 ( -2.950 0.000 0.000) 2.950 7.932 ( 1.562 -0.000 -0.000) 1.562 8.006 ( -1.355 0.000 0.000) 1.355 8.021 ( -0.354 0.000 0.000) 0.354 8.216 ( -7.635 0.000 0.000) 7.635 8.418 ( 3.515 -0.000 -0.000) 3.515 8.430 ( 3.966 -0.000 -0.000) 3.966 8.754 ( 1.349 -0.000 -0.000) 1.349 8.775 ( -2.037 0.000 0.000) 2.037 8.872 ( -5.059 0.000 0.000) 5.059 9.015 ( -12.594 0.000 0.000) 12.594 9.144 ( 2.052 -0.000 -0.000) 2.052 9.582 ( -4.735 0.000 0.000) 4.735 9.627 ( -7.614 0.000 0.000) 7.614 9.979 ( 3.544 -0.000 -0.000) 3.544 10.166 ( -0.344 0.000 0.000) 0.344 10.371 ( 5.434 -0.000 -0.000) 5.434 10.387 ( 4.371 -0.000 -0.000) 4.371 10.539 ( 3.770 -0.000 -0.000) 3.770 10.548 ( 4.303 -0.000 -0.000) 4.303 10.632 ( 1.230 -0.000 -0.000) 1.230 10.834 ( -2.984 0.000 0.000) 2.984 10.929 ( -6.975 0.000 0.000) 6.975 11.284 ( 1.391 -0.000 -0.000) 1.391 11.288 ( 1.127 -0.000 -0.000) 1.127 15.603 ( 4.104 -0.000 -0.000) 4.104 15.644 ( 2.761 -0.000 -0.000) 2.761 16.196 ( -5.051 0.000 0.000) 5.051 16.356 ( -3.096 0.000 0.000) 3.096 ======================= Grid point 250 (56/59) ======================= q-point: ( 0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( -1.479 -1.479 -0.000) 2.092 1.596 ( -0.665 -0.665 -0.000) 0.940 1.627 ( -2.645 -2.645 0.000) 3.741 2.356 ( 5.107 5.107 -0.000) 7.223 2.384 ( 3.462 3.462 -0.000) 4.897 2.444 ( 0.427 0.427 -0.000) 0.604 2.666 ( 4.452 4.452 0.000) 6.297 2.732 ( 1.472 1.472 -0.000) 2.082 2.929 ( -3.470 -3.470 -0.000) 4.907 2.955 ( -5.146 -5.146 -0.000) 7.278 3.206 ( -1.693 -1.693 -0.000) 2.394 3.376 ( 6.976 6.976 -0.000) 9.866 3.540 ( -2.604 -2.604 -0.000) 3.683 3.756 ( 5.163 5.163 -0.000) 7.302 3.773 ( 2.472 2.472 -0.000) 3.496 3.904 ( 11.233 11.233 -0.000) 15.886 3.995 ( -0.868 -0.868 -0.000) 1.228 4.066 ( 6.684 6.683 -0.000) 9.452 4.179 ( 6.684 6.684 -0.000) 9.452 4.376 ( 3.014 3.014 0.000) 4.262 4.472 ( -5.932 -5.932 0.000) 8.389 4.479 ( -2.037 -2.037 -0.000) 2.881 4.509 ( 1.930 1.930 -0.000) 2.730 4.612 ( -8.402 -8.402 -0.000) 11.883 4.694 ( -0.853 -0.853 -0.000) 1.206 4.721 ( -11.035 -11.035 0.000) 15.606 5.033 ( -0.386 -0.386 -0.000) 0.545 5.153 ( 0.235 0.235 0.000) 0.332 5.184 ( -0.859 -0.859 -0.000) 1.214 5.199 ( -3.009 -3.009 -0.000) 4.255 5.296 ( -4.077 -4.077 -0.000) 5.766 5.534 ( 1.536 1.536 -0.000) 2.173 5.558 ( -0.321 -0.321 -0.000) 0.454 5.631 ( -2.947 -2.947 -0.000) 4.168 6.010 ( -3.794 -3.794 -0.000) 5.366 6.011 ( -5.451 -5.451 0.000) 7.709 6.033 ( -3.324 -3.324 -0.000) 4.700 6.088 ( -5.454 -5.454 -0.000) 7.713 6.845 ( 6.777 6.777 -0.000) 9.584 7.194 ( 4.375 4.375 -0.000) 6.187 7.216 ( 3.575 3.575 -0.000) 5.055 7.688 ( 5.087 5.087 -0.000) 7.194 7.741 ( 4.919 4.919 -0.000) 6.956 7.767 ( -2.517 -2.517 -0.000) 3.560 7.922 ( 5.239 5.239 0.000) 7.409 7.960 ( -0.054 -0.054 -0.000) 0.077 8.083 ( -0.756 -0.756 -0.000) 1.069 8.112 ( -3.306 -3.306 -0.000) 4.675 8.441 ( 2.708 2.708 -0.000) 3.829 8.490 ( -0.888 -0.888 -0.000) 1.255 8.745 ( -1.031 -1.031 -0.000) 1.458 8.786 ( -3.655 -3.655 -0.000) 5.169 8.804 ( 0.839 0.839 -0.000) 1.187 8.923 ( -7.757 -7.757 -0.000) 10.970 9.166 ( 1.295 1.295 -0.000) 1.832 9.536 ( -3.042 -3.042 0.000) 4.301 9.576 ( -5.679 -5.679 -0.000) 8.032 10.008 ( 2.345 2.345 -0.000) 3.316 10.163 ( 0.354 0.354 -0.000) 0.500 10.396 ( 3.552 3.552 -0.000) 5.024 10.433 ( 1.196 1.196 -0.000) 1.691 10.570 ( 3.117 3.117 -0.000) 4.409 10.586 ( 2.710 2.710 -0.000) 3.832 10.639 ( 0.777 0.777 -0.000) 1.099 10.802 ( -1.134 -1.134 -0.000) 1.604 10.881 ( -5.411 -5.411 -0.000) 7.653 11.291 ( 1.049 1.049 -0.000) 1.483 11.299 ( 0.524 0.524 -0.000) 0.741 15.566 ( 6.972 6.972 -0.000) 9.860 15.748 ( -4.322 -4.322 -0.000) 6.112 16.120 ( 0.824 0.824 -0.000) 1.166 16.352 ( -3.601 -3.601 -0.000) 5.092 ======================= Grid point 252 (57/59) ======================= q-point: (-0.38 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 0.490 0.000 1.048) 1.157 1.623 ( -2.226 0.000 3.498) 4.146 1.639 ( -4.247 0.000 2.682) 5.023 2.392 ( 6.364 -0.000 -1.494) 6.537 2.431 ( 4.700 -0.000 -2.143) 5.165 2.450 ( 2.518 0.000 3.985) 4.714 2.682 ( 6.202 -0.000 1.660) 6.421 2.759 ( -1.768 0.000 0.324) 1.798 2.915 ( -5.057 0.000 2.862) 5.811 2.933 ( -4.497 0.000 2.872) 5.336 3.145 ( -1.768 -0.000 -6.082) 6.334 3.475 ( 3.701 -0.000 1.237) 3.902 3.509 ( -0.143 0.000 2.992) 2.995 3.717 ( 2.488 -0.000 -3.984) 4.697 3.871 ( 12.539 -0.000 3.253) 12.954 3.959 ( 1.603 -0.000 -3.802) 4.126 3.995 ( 5.452 -0.000 -2.217) 5.886 4.064 ( 7.925 -0.000 -7.854) 11.158 4.208 ( 2.046 -0.000 -6.539) 6.851 4.261 ( 1.731 -0.000 -3.187) 3.627 4.450 ( -0.190 -0.000 -0.449) 0.488 4.507 ( -5.723 0.000 1.951) 6.047 4.545 ( -6.527 0.000 1.230) 6.642 4.590 ( 1.260 0.000 6.053) 6.183 4.665 ( -5.793 0.000 -2.254) 6.216 4.683 ( -7.984 0.000 5.180) 9.518 4.931 ( -1.386 -0.000 -10.239) 10.333 5.139 ( 1.320 -0.000 -0.755) 1.521 5.161 ( -0.750 0.000 0.451) 0.875 5.215 ( -4.474 0.000 1.309) 4.662 5.280 ( -0.747 0.000 1.774) 1.925 5.551 ( 0.090 -0.000 -1.265) 1.269 5.590 ( -3.201 0.000 4.619) 5.620 5.615 ( -5.734 0.000 0.788) 5.788 5.974 ( -2.725 0.000 2.987) 4.043 6.028 ( -0.655 0.000 7.088) 7.118 6.085 ( -3.233 0.000 8.499) 9.094 6.133 ( -7.154 0.000 9.673) 12.031 6.907 ( 8.451 -0.000 1.019) 8.512 7.201 ( 5.494 -0.000 -1.676) 5.744 7.243 ( 1.859 -0.000 -1.259) 2.245 7.643 ( 1.423 -0.000 -7.184) 7.324 7.731 ( 5.138 -0.000 -4.313) 6.709 7.751 ( 1.346 -0.000 -2.743) 3.055 7.952 ( 3.487 -0.000 -6.221) 7.131 8.000 ( 0.066 0.000 3.093) 3.094 8.022 ( 2.048 -0.000 -0.017) 2.048 8.106 ( -5.998 0.000 -1.379) 6.154 8.282 ( -1.553 -0.000 -10.863) 10.974 8.636 ( 5.163 0.000 7.823) 9.373 8.691 ( 1.524 -0.000 -6.891) 7.058 8.783 ( -2.732 0.000 3.377) 4.344 8.814 ( -4.174 0.000 4.789) 6.353 8.927 ( -8.366 0.000 6.100) 10.354 9.214 ( 2.873 0.000 4.211) 5.098 9.528 ( -3.843 0.000 1.633) 4.176 9.543 ( -5.669 0.000 1.770) 5.938 10.015 ( 2.356 -0.000 -1.412) 2.747 10.175 ( 0.215 0.000 1.110) 1.131 10.421 ( 3.087 -0.000 -1.110) 3.280 10.429 ( 1.936 -0.000 -0.703) 2.060 10.576 ( 3.462 -0.000 -2.469) 4.252 10.606 ( 2.690 -0.000 -0.251) 2.702 10.644 ( 1.787 -0.000 -0.379) 1.827 10.772 ( -2.214 -0.000 -3.147) 3.847 10.811 ( -6.082 0.000 -3.145) 6.846 11.298 ( 1.335 -0.000 -0.201) 1.350 11.305 ( 0.246 -0.000 0.285) 0.376 15.681 ( 5.501 -0.000 3.486) 6.512 15.722 ( 0.385 0.000 6.092) 6.104 16.146 ( -3.967 0.000 1.979) 4.433 16.292 ( -2.121 -0.000 -4.084) 4.602 ======================= Grid point 260 (58/59) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( -0.000 0.000 1.474) 1.474 1.611 ( 0.000 -0.000 -2.615) 2.615 1.611 ( 0.000 -0.000 -2.615) 2.615 2.396 ( 0.000 -0.000 -8.342) 8.342 2.396 ( 0.000 -0.000 -8.342) 8.342 2.488 ( -0.000 0.000 2.074) 2.074 2.853 ( -0.000 0.000 14.094) 14.094 2.853 ( -0.000 0.000 14.094) 14.094 2.905 ( -0.000 0.000 1.822) 1.822 2.954 ( -0.000 0.000 6.090) 6.090 3.024 ( 0.000 -0.000 -7.742) 7.742 3.548 ( -0.000 0.000 2.586) 2.586 3.548 ( -0.000 0.000 2.586) 2.586 3.668 ( 0.000 -0.000 -4.306) 4.306 3.896 ( 0.000 -0.000 -5.488) 5.488 3.987 ( 0.000 -0.000 -9.934) 9.934 3.987 ( 0.000 -0.000 -9.934) 9.934 3.998 ( 0.000 -0.000 -2.547) 2.547 4.054 ( 0.000 -0.000 -10.044) 10.044 4.292 ( -0.000 0.000 8.761) 8.761 4.468 ( 0.000 -0.000 -2.202) 2.202 4.468 ( 0.000 -0.000 -2.202) 2.202 4.508 ( -0.000 0.000 4.950) 4.950 4.521 ( 0.000 -0.000 -11.452) 11.452 4.693 ( -0.000 0.000 5.039) 5.039 4.693 ( -0.000 0.000 5.039) 5.039 4.778 ( 0.000 -0.000 -7.481) 7.481 5.153 ( 0.000 -0.000 -2.614) 2.614 5.210 ( -0.000 0.000 7.341) 7.341 5.210 ( -0.000 0.000 7.341) 7.341 5.314 ( -0.000 0.000 1.082) 1.082 5.529 ( 0.000 -0.000 -1.905) 1.905 5.569 ( -0.000 0.000 0.353) 0.353 5.569 ( -0.000 0.000 0.353) 0.353 6.021 ( -0.000 0.000 6.526) 6.526 6.219 ( -0.000 0.000 12.612) 12.612 6.251 ( -0.000 0.000 15.120) 15.120 6.251 ( -0.000 0.000 15.120) 15.120 7.002 ( -0.000 0.000 1.937) 1.937 7.205 ( 0.000 -0.000 -4.222) 4.222 7.205 ( 0.000 -0.000 -4.222) 4.222 7.560 ( 0.000 -0.000 -6.030) 6.030 7.686 ( 0.000 -0.000 -5.276) 5.276 7.686 ( 0.000 -0.000 -5.276) 5.276 7.809 ( 0.000 -0.000 -16.487) 16.487 8.035 ( 0.000 -0.000 -0.841) 0.841 8.035 ( 0.000 -0.000 -0.841) 0.841 8.072 ( -0.000 0.000 4.366) 4.366 8.142 ( 0.000 -0.000 -5.175) 5.175 8.528 ( 0.000 -0.000 -13.366) 13.366 8.848 ( -0.000 0.000 5.459) 5.459 8.848 ( -0.000 0.000 5.459) 5.459 8.849 ( -0.000 0.000 9.859) 9.859 8.953 ( -0.000 0.000 7.653) 7.653 9.301 ( -0.000 0.000 3.326) 3.326 9.531 ( -0.000 0.000 2.779) 2.779 9.531 ( -0.000 0.000 2.779) 2.779 10.004 ( 0.000 -0.000 -2.084) 2.084 10.197 ( -0.000 0.000 1.456) 1.456 10.426 ( 0.000 -0.000 -1.275) 1.275 10.426 ( 0.000 -0.000 -1.275) 1.275 10.548 ( 0.000 -0.000 -5.027) 5.027 10.614 ( 0.000 -0.000 -1.431) 1.431 10.674 ( -0.000 0.000 1.272) 1.272 10.688 ( 0.000 -0.000 -5.404) 5.404 10.688 ( 0.000 -0.000 -5.404) 5.404 11.308 ( -0.000 0.000 0.048) 0.048 11.308 ( -0.000 0.000 0.048) 0.048 15.839 ( -0.000 0.000 9.674) 9.674 15.839 ( -0.000 0.000 9.674) 9.674 16.123 ( 0.000 -0.000 -2.384) 2.384 16.197 ( 0.000 -0.000 -3.976) 3.976 ======================= Grid point 322 (59/59) ======================= q-point: ( 0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 0.000 -0.000 -0.000) 0.000 1.584 ( 0.000 -0.000 -0.000) 0.000 1.584 ( 0.000 -0.000 -0.000) 0.000 2.444 ( 0.000 -0.000 -0.000) 0.000 2.449 ( -0.000 0.000 0.000) 0.000 2.449 ( -0.000 0.000 0.000) 0.000 2.753 ( 0.000 0.000 0.000) 0.000 2.753 ( 0.000 -0.000 -0.000) 0.000 2.833 ( 0.000 -0.000 -0.000) 0.000 2.887 ( 0.000 -0.000 -0.000) 0.000 3.180 ( 0.000 -0.000 -0.000) 0.000 3.483 ( 0.000 0.000 -0.000) 0.000 3.483 ( 0.000 -0.000 -0.000) 0.000 3.805 ( 0.000 -0.000 -0.000) 0.000 3.874 ( 0.000 -0.000 -0.000) 0.000 3.972 ( 0.000 -0.000 -0.000) 0.000 4.204 ( -0.000 0.000 0.000) 0.000 4.247 ( -0.000 0.000 0.000) 0.000 4.247 ( 0.000 -0.000 -0.000) 0.000 4.261 ( 0.000 -0.000 -0.000) 0.000 4.396 ( 0.000 -0.000 -0.000) 0.000 4.449 ( 0.000 -0.000 0.000) 0.000 4.449 ( 0.000 -0.000 0.000) 0.000 4.548 ( 0.000 -0.000 -0.000) 0.000 4.548 ( 0.000 -0.000 -0.000) 0.000 4.652 ( 0.000 -0.000 -0.000) 0.000 5.023 ( 0.000 -0.000 -0.000) 0.000 5.154 ( 0.000 -0.000 -0.000) 0.000 5.154 ( 0.000 -0.000 -0.000) 0.000 5.184 ( 0.000 -0.000 -0.000) 0.000 5.256 ( 0.000 -0.000 -0.000) 0.000 5.549 ( 0.000 -0.000 -0.000) 0.000 5.549 ( 0.000 -0.000 -0.000) 0.000 5.596 ( 0.000 -0.000 -0.000) 0.000 5.916 ( 0.000 -0.000 -0.000) 0.000 5.972 ( -0.000 0.000 0.000) 0.000 5.991 ( 0.000 -0.000 -0.000) 0.000 5.991 ( 0.000 -0.000 -0.000) 0.000 6.969 ( -0.000 0.000 0.000) 0.000 7.255 ( 0.000 -0.000 -0.000) 0.000 7.255 ( 0.000 -0.000 -0.000) 0.000 7.682 ( 0.000 -0.000 -0.000) 0.000 7.806 ( 0.000 -0.000 -0.000) 0.000 7.806 ( 0.000 -0.000 -0.000) 0.000 7.967 ( 0.000 -0.000 -0.000) 0.000 8.039 ( 0.000 -0.000 -0.000) 0.000 8.054 ( -0.000 0.000 0.000) 0.000 8.054 ( -0.000 0.000 0.000) 0.000 8.432 ( 0.000 -0.000 -0.000) 0.000 8.516 ( 0.000 -0.000 -0.000) 0.000 8.729 ( 0.000 0.000 -0.000) 0.000 8.729 ( 0.000 -0.000 -0.000) 0.000 8.801 ( 0.000 -0.000 -0.000) 0.000 8.813 ( 0.000 -0.000 -0.000) 0.000 9.196 ( 0.000 -0.000 -0.000) 0.000 9.486 ( 0.000 -0.000 -0.000) 0.000 9.486 ( 0.000 -0.000 -0.000) 0.000 10.045 ( 0.000 -0.000 -0.000) 0.000 10.169 ( 0.000 -0.000 -0.000) 0.000 10.449 ( 0.000 -0.000 -0.000) 0.000 10.449 ( 0.000 -0.000 -0.000) 0.000 10.624 ( 0.000 -0.000 -0.000) 0.000 10.634 ( 0.000 -0.000 -0.000) 0.000 10.666 ( 0.000 -0.000 -0.000) 0.000 10.779 ( 0.000 -0.000 -0.000) 0.000 10.779 ( 0.000 -0.000 -0.000) 0.000 11.307 ( 0.000 -0.000 -0.000) 0.000 11.307 ( 0.000 -0.000 -0.000) 0.000 15.683 ( 0.000 -0.000 -0.000) 0.000 15.683 ( 0.000 -0.000 -0.000) 0.000 16.103 ( 0.000 -0.000 -0.000) 0.000 16.312 ( 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 3/36864 10.0 536.567 536.567 502.197 0.000 -0.000 -0.000 3/36864 20.0 45.356 45.356 43.412 0.000 -0.000 -0.000 3/36864 30.0 13.908 13.908 13.611 0.000 -0.000 -0.000 3/36864 40.0 7.071 7.071 7.044 0.000 -0.000 -0.000 3/36864 50.0 4.565 4.565 4.602 0.000 -0.000 -0.000 3/36864 60.0 3.354 3.354 3.408 0.000 -0.000 -0.000 3/36864 70.0 2.661 2.661 2.717 0.000 -0.000 -0.000 3/36864 80.0 2.215 2.215 2.269 0.000 -0.000 -0.000 3/36864 90.0 1.905 1.905 1.955 0.000 -0.000 -0.000 3/36864 100.0 1.675 1.675 1.722 0.000 -0.000 -0.000 3/36864 110.0 1.499 1.499 1.542 0.000 -0.000 -0.000 3/36864 120.0 1.358 1.358 1.398 0.000 -0.000 -0.000 3/36864 130.0 1.242 1.242 1.280 0.000 -0.000 -0.000 3/36864 140.0 1.146 1.146 1.182 0.000 -0.000 -0.000 3/36864 150.0 1.065 1.065 1.098 0.000 -0.000 -0.000 3/36864 160.0 0.994 0.994 1.025 0.000 -0.000 -0.000 3/36864 170.0 0.933 0.933 0.962 0.000 -0.000 -0.000 3/36864 180.0 0.879 0.879 0.907 0.000 -0.000 -0.000 3/36864 190.0 0.831 0.831 0.858 0.000 -0.000 -0.000 3/36864 200.0 0.789 0.789 0.814 0.000 -0.000 -0.000 3/36864 210.0 0.750 0.750 0.774 0.000 -0.000 -0.000 3/36864 220.0 0.716 0.716 0.738 0.000 -0.000 -0.000 3/36864 230.0 0.684 0.684 0.706 0.000 -0.000 -0.000 3/36864 240.0 0.655 0.655 0.676 0.000 -0.000 -0.000 3/36864 250.0 0.629 0.629 0.649 0.000 -0.000 -0.000 3/36864 260.0 0.604 0.604 0.623 0.000 -0.000 -0.000 3/36864 270.0 0.582 0.582 0.600 0.000 -0.000 -0.000 3/36864 280.0 0.561 0.561 0.579 0.000 -0.000 -0.000 3/36864 290.0 0.542 0.542 0.558 0.000 -0.000 -0.000 3/36864 300.0 0.523 0.523 0.540 0.000 -0.000 -0.000 3/36864 310.0 0.506 0.506 0.522 0.000 -0.000 -0.000 3/36864 320.0 0.491 0.491 0.506 0.000 -0.000 -0.000 3/36864 330.0 0.476 0.476 0.491 0.000 -0.000 -0.000 3/36864 340.0 0.462 0.462 0.476 0.000 -0.000 -0.000 3/36864 350.0 0.449 0.449 0.462 0.000 -0.000 -0.000 3/36864 360.0 0.436 0.436 0.450 0.000 -0.000 -0.000 3/36864 370.0 0.424 0.424 0.437 0.000 -0.000 -0.000 3/36864 380.0 0.413 0.413 0.426 0.000 -0.000 -0.000 3/36864 390.0 0.403 0.403 0.415 0.000 -0.000 -0.000 3/36864 400.0 0.392 0.392 0.405 0.000 -0.000 -0.000 3/36864 410.0 0.383 0.383 0.395 0.000 -0.000 -0.000 3/36864 420.0 0.374 0.374 0.385 0.000 -0.000 -0.000 3/36864 430.0 0.365 0.365 0.376 0.000 -0.000 -0.000 3/36864 440.0 0.357 0.357 0.368 0.000 -0.000 -0.000 3/36864 450.0 0.349 0.349 0.360 0.000 -0.000 -0.000 3/36864 460.0 0.341 0.341 0.352 0.000 -0.000 -0.000 3/36864 470.0 0.334 0.334 0.344 0.000 -0.000 -0.000 3/36864 480.0 0.327 0.327 0.337 0.000 -0.000 -0.000 3/36864 490.0 0.320 0.320 0.330 0.000 -0.000 -0.000 3/36864 500.0 0.314 0.314 0.324 0.000 -0.000 -0.000 3/36864 510.0 0.308 0.308 0.317 0.000 -0.000 -0.000 3/36864 520.0 0.302 0.302 0.311 0.000 -0.000 -0.000 3/36864 530.0 0.296 0.296 0.305 0.000 -0.000 -0.000 3/36864 540.0 0.291 0.291 0.300 0.000 -0.000 -0.000 3/36864 550.0 0.286 0.286 0.294 0.000 -0.000 -0.000 3/36864 560.0 0.280 0.280 0.289 0.000 -0.000 -0.000 3/36864 570.0 0.276 0.276 0.284 0.000 -0.000 -0.000 3/36864 580.0 0.271 0.271 0.279 0.000 -0.000 -0.000 3/36864 590.0 0.266 0.266 0.274 0.000 -0.000 -0.000 3/36864 600.0 0.262 0.262 0.270 0.000 -0.000 -0.000 3/36864 610.0 0.258 0.258 0.265 0.000 -0.000 -0.000 3/36864 620.0 0.253 0.253 0.261 0.000 -0.000 -0.000 3/36864 630.0 0.249 0.249 0.257 0.000 -0.000 -0.000 3/36864 640.0 0.245 0.245 0.253 0.000 -0.000 -0.000 3/36864 650.0 0.242 0.242 0.249 0.000 -0.000 -0.000 3/36864 660.0 0.238 0.238 0.245 0.000 -0.000 -0.000 3/36864 670.0 0.234 0.234 0.242 0.000 -0.000 -0.000 3/36864 680.0 0.231 0.231 0.238 0.000 -0.000 -0.000 3/36864 690.0 0.228 0.228 0.235 0.000 -0.000 -0.000 3/36864 700.0 0.224 0.224 0.231 0.000 -0.000 -0.000 3/36864 710.0 0.221 0.221 0.228 0.000 -0.000 -0.000 3/36864 720.0 0.218 0.218 0.225 0.000 -0.000 -0.000 3/36864 730.0 0.215 0.215 0.222 0.000 -0.000 -0.000 3/36864 740.0 0.212 0.212 0.219 0.000 -0.000 -0.000 3/36864 750.0 0.209 0.209 0.216 0.000 -0.000 -0.000 3/36864 760.0 0.207 0.207 0.213 0.000 -0.000 -0.000 3/36864 770.0 0.204 0.204 0.210 0.000 -0.000 -0.000 3/36864 780.0 0.201 0.201 0.208 0.000 -0.000 -0.000 3/36864 790.0 0.199 0.199 0.205 0.000 -0.000 -0.000 3/36864 800.0 0.196 0.196 0.202 0.000 -0.000 -0.000 3/36864 810.0 0.194 0.194 0.200 0.000 -0.000 -0.000 3/36864 820.0 0.192 0.192 0.197 0.000 -0.000 -0.000 3/36864 830.0 0.189 0.189 0.195 0.000 -0.000 -0.000 3/36864 840.0 0.187 0.187 0.193 0.000 -0.000 -0.000 3/36864 850.0 0.185 0.185 0.190 0.000 -0.000 -0.000 3/36864 860.0 0.183 0.183 0.188 0.000 -0.000 -0.000 3/36864 870.0 0.181 0.181 0.186 0.000 -0.000 -0.000 3/36864 880.0 0.179 0.179 0.184 0.000 -0.000 -0.000 3/36864 890.0 0.177 0.177 0.182 0.000 -0.000 -0.000 3/36864 900.0 0.175 0.175 0.180 0.000 -0.000 -0.000 3/36864 910.0 0.173 0.173 0.178 0.000 -0.000 -0.000 3/36864 920.0 0.171 0.171 0.176 0.000 -0.000 -0.000 3/36864 930.0 0.169 0.169 0.174 0.000 -0.000 -0.000 3/36864 940.0 0.167 0.167 0.172 0.000 -0.000 -0.000 3/36864 950.0 0.165 0.165 0.170 0.000 -0.000 -0.000 3/36864 960.0 0.164 0.164 0.169 0.000 -0.000 -0.000 3/36864 970.0 0.162 0.162 0.167 0.000 -0.000 -0.000 3/36864 980.0 0.160 0.160 0.165 0.000 -0.000 -0.000 3/36864 990.0 0.159 0.159 0.164 0.000 -0.000 -0.000 3/36864 1000.0 0.157 0.157 0.162 0.000 -0.000 -0.000 3/36864 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:32:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|