----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:48:33]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.096575380000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.009665880000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.377002389999999 Atomic positions (fractional): *1 S 0.29138482484760 0.75000000000000 0.33499197443166 32.065 2 S 0.70861517515240 0.25000000000000 0.66500802556834 32.065 3 S 0.79138482484760 0.75000000000000 0.16500802556834 32.065 4 S 0.20861517515240 0.25000000000000 0.83499197443166 32.065 *5 S 0.37358787886415 0.75000000000000 0.02231820141475 32.065 6 S 0.62641212113585 0.25000000000000 0.97768179858525 32.065 7 S 0.87358787886415 0.75000000000000 0.47768179858525 32.065 8 S 0.12641212113586 0.25000000000000 0.52231820141475 32.065 *9 S 0.42024105139333 0.25000000000000 0.57850536520362 32.065 10 S 0.57975894860667 0.75000000000000 0.42149463479638 32.065 11 S 0.92024105139333 0.25000000000000 0.92149463479638 32.065 12 S 0.07975894860667 0.75000000000000 0.07850536520362 32.065 *13 S 0.02058696390378 0.25000000000000 0.28259467996271 32.065 14 S 0.97941303609622 0.75000000000000 0.71740532003729 32.065 15 S 0.52058696390378 0.25000000000000 0.21740532003729 32.065 16 S 0.47941303609622 0.75000000000000 0.78259467996271 32.065 *17 Y 0.42266191796542 0.25000000000000 0.89802197585609 88.906 18 Y 0.57733808203458 0.75000000000000 0.10197802414391 88.906 19 Y 0.92266191796542 0.25000000000000 0.60197802414391 88.906 20 Y 0.07733808203458 0.75000000000000 0.39802197585609 88.906 *21 Y 0.42990488702117 0.25000000000000 0.39245044770199 88.906 22 Y 0.57009511297883 0.75000000000000 0.60754955229801 88.906 23 Y 0.92990488702117 0.25000000000000 0.10754955229801 88.906 24 Y 0.07009511297883 0.75000000000000 0.89245044770199 88.906 *25 Ba 0.25659047585820 0.25000000000000 0.16167566865133 137.327 26 Ba 0.74340952414180 0.75000000000000 0.83832433134867 137.327 27 Ba 0.75659047585820 0.25000000000000 0.33832433134867 137.327 28 Ba 0.24340952414180 0.75000000000000 0.66167566865133 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.096575380000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.009665880000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.377002389999999 Atomic positions (fractional): *1 S 0.29138482484760 0.75000000000000 0.33499197443166 32.065 > 1 2 S 0.70861517515240 0.25000000000000 0.66500802556834 32.065 > 2 3 S 0.79138482484760 0.75000000000000 0.16500802556834 32.065 > 3 4 S 0.20861517515240 0.25000000000000 0.83499197443166 32.065 > 4 *5 S 0.37358787886415 0.75000000000000 0.02231820141475 32.065 > 5 6 S 0.62641212113585 0.25000000000000 0.97768179858525 32.065 > 6 7 S 0.87358787886415 0.75000000000000 0.47768179858525 32.065 > 7 8 S 0.12641212113586 0.25000000000000 0.52231820141475 32.065 > 8 *9 S 0.42024105139333 0.25000000000000 0.57850536520362 32.065 > 9 10 S 0.57975894860667 0.75000000000000 0.42149463479638 32.065 > 10 11 S 0.92024105139333 0.25000000000000 0.92149463479638 32.065 > 11 12 S 0.07975894860667 0.75000000000000 0.07850536520362 32.065 > 12 *13 S 0.02058696390378 0.25000000000000 0.28259467996271 32.065 > 13 14 S 0.97941303609622 0.75000000000000 0.71740532003729 32.065 > 14 15 S 0.52058696390378 0.25000000000000 0.21740532003729 32.065 > 15 16 S 0.47941303609622 0.75000000000000 0.78259467996271 32.065 > 16 *17 Y 0.42266191796542 0.25000000000000 0.89802197585609 88.906 > 17 18 Y 0.57733808203458 0.75000000000000 0.10197802414391 88.906 > 18 19 Y 0.92266191796542 0.25000000000000 0.60197802414391 88.906 > 19 20 Y 0.07733808203458 0.75000000000000 0.39802197585609 88.906 > 20 *21 Y 0.42990488702117 0.25000000000000 0.39245044770199 88.906 > 21 22 Y 0.57009511297883 0.75000000000000 0.60754955229801 88.906 > 22 23 Y 0.92990488702117 0.25000000000000 0.10754955229801 88.906 > 23 24 Y 0.07009511297883 0.75000000000000 0.89245044770199 88.906 > 24 *25 Ba 0.25659047585820 0.25000000000000 0.16167566865133 137.327 > 25 26 Ba 0.74340952414180 0.75000000000000 0.83832433134867 137.327 > 26 27 Ba 0.75659047585820 0.25000000000000 0.33832433134867 137.327 > 27 28 Ba 0.24340952414180 0.75000000000000 0.66167566865133 137.327 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.096575380000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.038663520000004 0.000000000000000 c 0.000000000000000 0.000000000000000 14.377002389999999 Atomic positions (fractional): *1 S 0.29138482484760 0.18750000000000 0.33499197443166 32.065 > 1 2 S 0.29138482484760 0.43750000000000 0.33499197443166 32.065 > 1 3 S 0.29138482484760 0.68750000000000 0.33499197443166 32.065 > 1 4 S 0.29138482484760 0.93750000000000 0.33499197443166 32.065 > 1 5 S 0.70861517515240 0.06250000000000 0.66500802556834 32.065 > 2 6 S 0.70861517515240 0.31250000000000 0.66500802556834 32.065 > 2 7 S 0.70861517515240 0.56250000000000 0.66500802556834 32.065 > 2 8 S 0.70861517515240 0.81250000000000 0.66500802556834 32.065 > 2 9 S 0.79138482484760 0.18750000000000 0.16500802556834 32.065 > 3 10 S 0.79138482484760 0.43750000000000 0.16500802556834 32.065 > 3 11 S 0.79138482484760 0.68750000000000 0.16500802556834 32.065 > 3 12 S 0.79138482484760 0.93750000000000 0.16500802556834 32.065 > 3 13 S 0.20861517515240 0.06250000000000 0.83499197443166 32.065 > 4 14 S 0.20861517515240 0.31250000000000 0.83499197443166 32.065 > 4 15 S 0.20861517515240 0.56250000000000 0.83499197443166 32.065 > 4 16 S 0.20861517515240 0.81250000000000 0.83499197443166 32.065 > 4 *17 S 0.37358787886415 0.18750000000000 0.02231820141475 32.065 > 5 18 S 0.37358787886415 0.43750000000000 0.02231820141475 32.065 > 5 19 S 0.37358787886415 0.68750000000000 0.02231820141475 32.065 > 5 20 S 0.37358787886415 0.93750000000000 0.02231820141475 32.065 > 5 21 S 0.62641212113585 0.06250000000000 0.97768179858525 32.065 > 6 22 S 0.62641212113585 0.31250000000000 0.97768179858525 32.065 > 6 23 S 0.62641212113585 0.56250000000000 0.97768179858525 32.065 > 6 24 S 0.62641212113585 0.81250000000000 0.97768179858525 32.065 > 6 25 S 0.87358787886415 0.18750000000000 0.47768179858525 32.065 > 7 26 S 0.87358787886415 0.43750000000000 0.47768179858525 32.065 > 7 27 S 0.87358787886415 0.68750000000000 0.47768179858525 32.065 > 7 28 S 0.87358787886415 0.93750000000000 0.47768179858525 32.065 > 7 29 S 0.12641212113586 0.06250000000000 0.52231820141475 32.065 > 8 30 S 0.12641212113586 0.31250000000000 0.52231820141475 32.065 > 8 31 S 0.12641212113586 0.56250000000000 0.52231820141475 32.065 > 8 32 S 0.12641212113586 0.81250000000000 0.52231820141475 32.065 > 8 *33 S 0.42024105139333 0.06250000000000 0.57850536520362 32.065 > 9 34 S 0.42024105139333 0.31250000000000 0.57850536520362 32.065 > 9 35 S 0.42024105139333 0.56250000000000 0.57850536520362 32.065 > 9 36 S 0.42024105139333 0.81250000000000 0.57850536520362 32.065 > 9 37 S 0.57975894860667 0.18750000000000 0.42149463479638 32.065 > 10 38 S 0.57975894860667 0.43750000000000 0.42149463479638 32.065 > 10 39 S 0.57975894860667 0.68750000000000 0.42149463479638 32.065 > 10 40 S 0.57975894860667 0.93750000000000 0.42149463479638 32.065 > 10 41 S 0.92024105139333 0.06250000000000 0.92149463479638 32.065 > 11 42 S 0.92024105139333 0.31250000000000 0.92149463479638 32.065 > 11 43 S 0.92024105139333 0.56250000000000 0.92149463479638 32.065 > 11 44 S 0.92024105139333 0.81250000000000 0.92149463479638 32.065 > 11 45 S 0.07975894860667 0.18750000000000 0.07850536520362 32.065 > 12 46 S 0.07975894860667 0.43750000000000 0.07850536520362 32.065 > 12 47 S 0.07975894860667 0.68750000000000 0.07850536520362 32.065 > 12 48 S 0.07975894860667 0.93750000000000 0.07850536520362 32.065 > 12 *49 S 0.02058696390378 0.06250000000000 0.28259467996271 32.065 > 13 50 S 0.02058696390378 0.31250000000000 0.28259467996271 32.065 > 13 51 S 0.02058696390378 0.56250000000000 0.28259467996271 32.065 > 13 52 S 0.02058696390378 0.81250000000000 0.28259467996271 32.065 > 13 53 S 0.97941303609622 0.18750000000000 0.71740532003729 32.065 > 14 54 S 0.97941303609622 0.43750000000000 0.71740532003729 32.065 > 14 55 S 0.97941303609622 0.68750000000000 0.71740532003729 32.065 > 14 56 S 0.97941303609622 0.93750000000000 0.71740532003729 32.065 > 14 57 S 0.52058696390378 0.06250000000000 0.21740532003729 32.065 > 15 58 S 0.52058696390378 0.31250000000000 0.21740532003729 32.065 > 15 59 S 0.52058696390378 0.56250000000000 0.21740532003729 32.065 > 15 60 S 0.52058696390378 0.81250000000000 0.21740532003729 32.065 > 15 61 S 0.47941303609622 0.18750000000000 0.78259467996271 32.065 > 16 62 S 0.47941303609622 0.43750000000000 0.78259467996271 32.065 > 16 63 S 0.47941303609622 0.68750000000000 0.78259467996271 32.065 > 16 64 S 0.47941303609622 0.93750000000000 0.78259467996271 32.065 > 16 *65 Y 0.42266191796542 0.06250000000000 0.89802197585609 88.906 > 17 66 Y 0.42266191796542 0.31250000000000 0.89802197585609 88.906 > 17 67 Y 0.42266191796542 0.56250000000000 0.89802197585609 88.906 > 17 68 Y 0.42266191796542 0.81250000000000 0.89802197585609 88.906 > 17 69 Y 0.57733808203458 0.18750000000000 0.10197802414391 88.906 > 18 70 Y 0.57733808203458 0.43750000000000 0.10197802414391 88.906 > 18 71 Y 0.57733808203458 0.68750000000000 0.10197802414391 88.906 > 18 72 Y 0.57733808203458 0.93750000000000 0.10197802414391 88.906 > 18 73 Y 0.92266191796542 0.06250000000000 0.60197802414391 88.906 > 19 74 Y 0.92266191796542 0.31250000000000 0.60197802414391 88.906 > 19 75 Y 0.92266191796542 0.56250000000000 0.60197802414391 88.906 > 19 76 Y 0.92266191796542 0.81250000000000 0.60197802414391 88.906 > 19 77 Y 0.07733808203458 0.18750000000000 0.39802197585609 88.906 > 20 78 Y 0.07733808203458 0.43750000000000 0.39802197585609 88.906 > 20 79 Y 0.07733808203458 0.68750000000000 0.39802197585609 88.906 > 20 80 Y 0.07733808203458 0.93750000000000 0.39802197585609 88.906 > 20 *81 Y 0.42990488702117 0.06250000000000 0.39245044770199 88.906 > 21 82 Y 0.42990488702117 0.31250000000000 0.39245044770199 88.906 > 21 83 Y 0.42990488702117 0.56250000000000 0.39245044770199 88.906 > 21 84 Y 0.42990488702117 0.81250000000000 0.39245044770199 88.906 > 21 85 Y 0.57009511297883 0.18750000000000 0.60754955229801 88.906 > 22 86 Y 0.57009511297883 0.43750000000000 0.60754955229801 88.906 > 22 87 Y 0.57009511297883 0.68750000000000 0.60754955229801 88.906 > 22 88 Y 0.57009511297883 0.93750000000000 0.60754955229801 88.906 > 22 89 Y 0.92990488702117 0.06250000000000 0.10754955229801 88.906 > 23 90 Y 0.92990488702117 0.31250000000000 0.10754955229801 88.906 > 23 91 Y 0.92990488702117 0.56250000000000 0.10754955229801 88.906 > 23 92 Y 0.92990488702117 0.81250000000000 0.10754955229801 88.906 > 23 93 Y 0.07009511297883 0.18750000000000 0.89245044770199 88.906 > 24 94 Y 0.07009511297883 0.43750000000000 0.89245044770199 88.906 > 24 95 Y 0.07009511297883 0.68750000000000 0.89245044770199 88.906 > 24 96 Y 0.07009511297883 0.93750000000000 0.89245044770199 88.906 > 24 *97 Ba 0.25659047585820 0.06250000000000 0.16167566865133 137.327 > 25 98 Ba 0.25659047585820 0.31250000000000 0.16167566865133 137.327 > 25 99 Ba 0.25659047585820 0.56250000000000 0.16167566865133 137.327 > 25 100 Ba 0.25659047585820 0.81250000000000 0.16167566865133 137.327 > 25 101 Ba 0.74340952414180 0.18750000000000 0.83832433134867 137.327 > 26 102 Ba 0.74340952414180 0.43750000000000 0.83832433134867 137.327 > 26 103 Ba 0.74340952414180 0.68750000000000 0.83832433134867 137.327 > 26 104 Ba 0.74340952414180 0.93750000000000 0.83832433134867 137.327 > 26 105 Ba 0.75659047585820 0.06250000000000 0.33832433134867 137.327 > 27 106 Ba 0.75659047585820 0.31250000000000 0.33832433134867 137.327 > 27 107 Ba 0.75659047585820 0.56250000000000 0.33832433134867 137.327 > 27 108 Ba 0.75659047585820 0.81250000000000 0.33832433134867 137.327 > 27 109 Ba 0.24340952414180 0.18750000000000 0.66167566865133 137.327 > 28 110 Ba 0.24340952414180 0.43750000000000 0.66167566865133 137.327 > 28 111 Ba 0.24340952414180 0.68750000000000 0.66167566865133 137.327 > 28 112 Ba 0.24340952414180 0.93750000000000 0.66167566865133 137.327 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1216102 0.0000000 0.0000000 0.0000000 6.6315612 0.0000000 0.0000000 0.0000000 6.3861786 -------------------------- Born effective charges -------------------------- 1 S -3.0165610 0.0000000 -0.1166808 0.0000000 -2.8971730 0.0000000 -0.1087694 0.0000000 -2.1007578 2 S -3.0165610 0.0000000 -0.1166808 0.0000000 -2.8971730 0.0000000 -0.1087694 0.0000000 -2.1007578 3 S -3.0165610 0.0000000 0.1166808 0.0000000 -2.8971730 0.0000000 0.1087694 0.0000000 -2.1007578 4 S -3.0165610 0.0000000 0.1166808 0.0000000 -2.8971730 0.0000000 0.1087694 0.0000000 -2.1007578 5 S -2.2603532 0.0000000 0.0807589 0.0000000 -2.8548038 0.0000000 0.0613303 0.0000000 -2.6822796 6 S -2.2603532 0.0000000 0.0807589 0.0000000 -2.8548038 0.0000000 0.0613303 0.0000000 -2.6822796 7 S -2.2603532 0.0000000 -0.0807589 0.0000000 -2.8548038 0.0000000 -0.0613303 0.0000000 -2.6822796 8 S -2.2603532 0.0000000 -0.0807589 0.0000000 -2.8548038 0.0000000 -0.0613303 0.0000000 -2.6822796 9 S -2.3793584 0.0000000 0.0787611 0.0000000 -2.8317707 0.0000000 -0.0966236 0.0000000 -2.4536662 10 S -2.3793584 0.0000000 0.0787611 0.0000000 -2.8317707 0.0000000 -0.0966236 0.0000000 -2.4536662 11 S -2.3793584 0.0000000 -0.0787611 0.0000000 -2.8317707 0.0000000 0.0966236 0.0000000 -2.4536662 12 S -2.3793584 0.0000000 -0.0787611 0.0000000 -2.8317707 0.0000000 0.0966236 0.0000000 -2.4536662 13 S -2.0683306 0.0000000 -0.4287064 0.0000000 -2.5815855 0.0000000 -0.5507262 0.0000000 -3.2659712 14 S -2.0683306 0.0000000 -0.4287064 0.0000000 -2.5815855 0.0000000 -0.5507262 0.0000000 -3.2659712 15 S -2.0683306 0.0000000 0.4287064 0.0000000 -2.5815855 0.0000000 0.5507262 0.0000000 -3.2659712 16 S -2.0683306 0.0000000 0.4287064 0.0000000 -2.5815855 0.0000000 0.5507262 0.0000000 -3.2659712 17 Y 3.4209310 0.0000000 0.3964131 0.0000000 4.4176608 0.0000000 0.2613286 0.0000000 3.5842597 18 Y 3.4209310 0.0000000 0.3964131 0.0000000 4.4176608 0.0000000 0.2613286 0.0000000 3.5842597 19 Y 3.4209310 0.0000000 -0.3964131 0.0000000 4.4176608 0.0000000 -0.2613286 0.0000000 3.5842597 20 Y 3.4209310 0.0000000 -0.3964131 0.0000000 4.4176608 0.0000000 -0.2613286 0.0000000 3.5842597 21 Y 3.3489895 0.0000000 0.2517629 0.0000000 4.2750176 0.0000000 0.1465954 0.0000000 4.1731948 22 Y 3.3489895 0.0000000 0.2517629 0.0000000 4.2750176 0.0000000 0.1465954 0.0000000 4.1731948 23 Y 3.3489895 0.0000000 -0.2517629 0.0000000 4.2750176 0.0000000 -0.1465954 0.0000000 4.1731948 24 Y 3.3489895 0.0000000 -0.2517629 0.0000000 4.2750176 0.0000000 -0.1465954 0.0000000 4.1731948 25 Ba 2.9546826 0.0000000 -0.0372619 0.0000000 2.4726547 0.0000000 -0.1340806 0.0000000 2.7452203 26 Ba 2.9546826 0.0000000 -0.0372619 0.0000000 2.4726547 0.0000000 -0.1340806 0.0000000 2.7452203 27 Ba 2.9546826 0.0000000 0.0372619 0.0000000 2.4726547 0.0000000 0.1340806 0.0000000 2.7452203 28 Ba 2.9546826 0.0000000 0.0372619 0.0000000 2.4726547 0.0000000 0.1340806 0.0000000 2.7452203 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 480 - Time: 0.657 Solver_block: 200 / 480 - Time: 0.602 Solver_block: 300 / 480 - Time: 0.595 Solver_block: 400 / 480 - Time: 0.593 Solver_block: 480 / 480 - Time: 0.552 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.050 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:49:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:49:00]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.096575380000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.009665880000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.377002389999999 Atomic positions (fractional): 1 S 0.29138482484760 0.75000000000000 0.33499197443166 32.065 2 S 0.70861517515240 0.25000000000000 0.66500802556834 32.065 3 S 0.79138482484760 0.75000000000000 0.16500802556834 32.065 4 S 0.20861517515240 0.25000000000000 0.83499197443166 32.065 5 S 0.37358787886415 0.75000000000000 0.02231820141475 32.065 6 S 0.62641212113585 0.25000000000000 0.97768179858525 32.065 7 S 0.87358787886415 0.75000000000000 0.47768179858525 32.065 8 S 0.12641212113586 0.25000000000000 0.52231820141475 32.065 9 S 0.42024105139333 0.25000000000000 0.57850536520362 32.065 10 S 0.57975894860667 0.75000000000000 0.42149463479638 32.065 11 S 0.92024105139333 0.25000000000000 0.92149463479638 32.065 12 S 0.07975894860667 0.75000000000000 0.07850536520362 32.065 13 S 0.02058696390378 0.25000000000000 0.28259467996271 32.065 14 S 0.97941303609622 0.75000000000000 0.71740532003729 32.065 15 S 0.52058696390378 0.25000000000000 0.21740532003729 32.065 16 S 0.47941303609622 0.75000000000000 0.78259467996271 32.065 17 Y 0.42266191796542 0.25000000000000 0.89802197585609 88.906 18 Y 0.57733808203458 0.75000000000000 0.10197802414391 88.906 19 Y 0.92266191796542 0.25000000000000 0.60197802414391 88.906 20 Y 0.07733808203458 0.75000000000000 0.39802197585609 88.906 21 Y 0.42990488702117 0.25000000000000 0.39245044770199 88.906 22 Y 0.57009511297883 0.75000000000000 0.60754955229801 88.906 23 Y 0.92990488702117 0.25000000000000 0.10754955229801 88.906 24 Y 0.07009511297883 0.75000000000000 0.89245044770199 88.906 25 Ba 0.25659047585820 0.25000000000000 0.16167566865133 137.327 26 Ba 0.74340952414180 0.75000000000000 0.83832433134867 137.327 27 Ba 0.75659047585820 0.25000000000000 0.33832433134867 137.327 28 Ba 0.24340952414180 0.75000000000000 0.66167566865133 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.096575380000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.038663520000004 0.000000000000000 c 0.000000000000000 0.000000000000000 14.377002389999999 Atomic positions (fractional): 1 S 0.29138482484760 0.18750000000000 0.33499197443166 32.065 > 1 2 S 0.29138482484760 0.43750000000000 0.33499197443166 32.065 > 1 3 S 0.29138482484760 0.68750000000000 0.33499197443166 32.065 > 1 4 S 0.29138482484760 0.93750000000000 0.33499197443166 32.065 > 1 5 S 0.70861517515240 0.06250000000000 0.66500802556834 32.065 > 5 6 S 0.70861517515240 0.31250000000000 0.66500802556834 32.065 > 5 7 S 0.70861517515240 0.56250000000000 0.66500802556834 32.065 > 5 8 S 0.70861517515240 0.81250000000000 0.66500802556834 32.065 > 5 9 S 0.79138482484760 0.18750000000000 0.16500802556834 32.065 > 9 10 S 0.79138482484760 0.43750000000000 0.16500802556834 32.065 > 9 11 S 0.79138482484760 0.68750000000000 0.16500802556834 32.065 > 9 12 S 0.79138482484760 0.93750000000000 0.16500802556834 32.065 > 9 13 S 0.20861517515240 0.06250000000000 0.83499197443166 32.065 > 13 14 S 0.20861517515240 0.31250000000000 0.83499197443166 32.065 > 13 15 S 0.20861517515240 0.56250000000000 0.83499197443166 32.065 > 13 16 S 0.20861517515240 0.81250000000000 0.83499197443166 32.065 > 13 17 S 0.37358787886415 0.18750000000000 0.02231820141475 32.065 > 17 18 S 0.37358787886415 0.43750000000000 0.02231820141475 32.065 > 17 19 S 0.37358787886415 0.68750000000000 0.02231820141475 32.065 > 17 20 S 0.37358787886415 0.93750000000000 0.02231820141475 32.065 > 17 21 S 0.62641212113585 0.06250000000000 0.97768179858525 32.065 > 21 22 S 0.62641212113585 0.31250000000000 0.97768179858525 32.065 > 21 23 S 0.62641212113585 0.56250000000000 0.97768179858525 32.065 > 21 24 S 0.62641212113585 0.81250000000000 0.97768179858525 32.065 > 21 25 S 0.87358787886415 0.18750000000000 0.47768179858525 32.065 > 25 26 S 0.87358787886415 0.43750000000000 0.47768179858525 32.065 > 25 27 S 0.87358787886415 0.68750000000000 0.47768179858525 32.065 > 25 28 S 0.87358787886415 0.93750000000000 0.47768179858525 32.065 > 25 29 S 0.12641212113586 0.06250000000000 0.52231820141475 32.065 > 29 30 S 0.12641212113586 0.31250000000000 0.52231820141475 32.065 > 29 31 S 0.12641212113586 0.56250000000000 0.52231820141475 32.065 > 29 32 S 0.12641212113586 0.81250000000000 0.52231820141475 32.065 > 29 33 S 0.42024105139333 0.06250000000000 0.57850536520362 32.065 > 33 34 S 0.42024105139333 0.31250000000000 0.57850536520362 32.065 > 33 35 S 0.42024105139333 0.56250000000000 0.57850536520362 32.065 > 33 36 S 0.42024105139333 0.81250000000000 0.57850536520362 32.065 > 33 37 S 0.57975894860667 0.18750000000000 0.42149463479638 32.065 > 37 38 S 0.57975894860667 0.43750000000000 0.42149463479638 32.065 > 37 39 S 0.57975894860667 0.68750000000000 0.42149463479638 32.065 > 37 40 S 0.57975894860667 0.93750000000000 0.42149463479638 32.065 > 37 41 S 0.92024105139333 0.06250000000000 0.92149463479638 32.065 > 41 42 S 0.92024105139333 0.31250000000000 0.92149463479638 32.065 > 41 43 S 0.92024105139333 0.56250000000000 0.92149463479638 32.065 > 41 44 S 0.92024105139333 0.81250000000000 0.92149463479638 32.065 > 41 45 S 0.07975894860667 0.18750000000000 0.07850536520362 32.065 > 45 46 S 0.07975894860667 0.43750000000000 0.07850536520362 32.065 > 45 47 S 0.07975894860667 0.68750000000000 0.07850536520362 32.065 > 45 48 S 0.07975894860667 0.93750000000000 0.07850536520362 32.065 > 45 49 S 0.02058696390378 0.06250000000000 0.28259467996271 32.065 > 49 50 S 0.02058696390378 0.31250000000000 0.28259467996271 32.065 > 49 51 S 0.02058696390378 0.56250000000000 0.28259467996271 32.065 > 49 52 S 0.02058696390378 0.81250000000000 0.28259467996271 32.065 > 49 53 S 0.97941303609622 0.18750000000000 0.71740532003729 32.065 > 53 54 S 0.97941303609622 0.43750000000000 0.71740532003729 32.065 > 53 55 S 0.97941303609622 0.68750000000000 0.71740532003729 32.065 > 53 56 S 0.97941303609622 0.93750000000000 0.71740532003729 32.065 > 53 57 S 0.52058696390378 0.06250000000000 0.21740532003729 32.065 > 57 58 S 0.52058696390378 0.31250000000000 0.21740532003729 32.065 > 57 59 S 0.52058696390378 0.56250000000000 0.21740532003729 32.065 > 57 60 S 0.52058696390378 0.81250000000000 0.21740532003729 32.065 > 57 61 S 0.47941303609622 0.18750000000000 0.78259467996271 32.065 > 61 62 S 0.47941303609622 0.43750000000000 0.78259467996271 32.065 > 61 63 S 0.47941303609622 0.68750000000000 0.78259467996271 32.065 > 61 64 S 0.47941303609622 0.93750000000000 0.78259467996271 32.065 > 61 65 Y 0.42266191796542 0.06250000000000 0.89802197585609 88.906 > 65 66 Y 0.42266191796542 0.31250000000000 0.89802197585609 88.906 > 65 67 Y 0.42266191796542 0.56250000000000 0.89802197585609 88.906 > 65 68 Y 0.42266191796542 0.81250000000000 0.89802197585609 88.906 > 65 69 Y 0.57733808203458 0.18750000000000 0.10197802414391 88.906 > 69 70 Y 0.57733808203458 0.43750000000000 0.10197802414391 88.906 > 69 71 Y 0.57733808203458 0.68750000000000 0.10197802414391 88.906 > 69 72 Y 0.57733808203458 0.93750000000000 0.10197802414391 88.906 > 69 73 Y 0.92266191796542 0.06250000000000 0.60197802414391 88.906 > 73 74 Y 0.92266191796542 0.31250000000000 0.60197802414391 88.906 > 73 75 Y 0.92266191796542 0.56250000000000 0.60197802414391 88.906 > 73 76 Y 0.92266191796542 0.81250000000000 0.60197802414391 88.906 > 73 77 Y 0.07733808203458 0.18750000000000 0.39802197585609 88.906 > 77 78 Y 0.07733808203458 0.43750000000000 0.39802197585609 88.906 > 77 79 Y 0.07733808203458 0.68750000000000 0.39802197585609 88.906 > 77 80 Y 0.07733808203458 0.93750000000000 0.39802197585609 88.906 > 77 81 Y 0.42990488702117 0.06250000000000 0.39245044770199 88.906 > 81 82 Y 0.42990488702117 0.31250000000000 0.39245044770199 88.906 > 81 83 Y 0.42990488702117 0.56250000000000 0.39245044770199 88.906 > 81 84 Y 0.42990488702117 0.81250000000000 0.39245044770199 88.906 > 81 85 Y 0.57009511297883 0.18750000000000 0.60754955229801 88.906 > 85 86 Y 0.57009511297883 0.43750000000000 0.60754955229801 88.906 > 85 87 Y 0.57009511297883 0.68750000000000 0.60754955229801 88.906 > 85 88 Y 0.57009511297883 0.93750000000000 0.60754955229801 88.906 > 85 89 Y 0.92990488702117 0.06250000000000 0.10754955229801 88.906 > 89 90 Y 0.92990488702117 0.31250000000000 0.10754955229801 88.906 > 89 91 Y 0.92990488702117 0.56250000000000 0.10754955229801 88.906 > 89 92 Y 0.92990488702117 0.81250000000000 0.10754955229801 88.906 > 89 93 Y 0.07009511297883 0.18750000000000 0.89245044770199 88.906 > 93 94 Y 0.07009511297883 0.43750000000000 0.89245044770199 88.906 > 93 95 Y 0.07009511297883 0.68750000000000 0.89245044770199 88.906 > 93 96 Y 0.07009511297883 0.93750000000000 0.89245044770199 88.906 > 93 97 Ba 0.25659047585820 0.06250000000000 0.16167566865133 137.327 > 97 98 Ba 0.25659047585820 0.31250000000000 0.16167566865133 137.327 > 97 99 Ba 0.25659047585820 0.56250000000000 0.16167566865133 137.327 > 97 100 Ba 0.25659047585820 0.81250000000000 0.16167566865133 137.327 > 97 101 Ba 0.74340952414180 0.18750000000000 0.83832433134867 137.327 > 101 102 Ba 0.74340952414180 0.43750000000000 0.83832433134867 137.327 > 101 103 Ba 0.74340952414180 0.68750000000000 0.83832433134867 137.327 > 101 104 Ba 0.74340952414180 0.93750000000000 0.83832433134867 137.327 > 101 105 Ba 0.75659047585820 0.06250000000000 0.33832433134867 137.327 > 105 106 Ba 0.75659047585820 0.31250000000000 0.33832433134867 137.327 > 105 107 Ba 0.75659047585820 0.56250000000000 0.33832433134867 137.327 > 105 108 Ba 0.75659047585820 0.81250000000000 0.33832433134867 137.327 > 105 109 Ba 0.24340952414180 0.18750000000000 0.66167566865133 137.327 > 109 110 Ba 0.24340952414180 0.43750000000000 0.66167566865133 137.327 > 109 111 Ba 0.24340952414180 0.68750000000000 0.66167566865133 137.327 > 109 112 Ba 0.24340952414180 0.93750000000000 0.66167566865133 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1216102 0.0000000 0.0000000 0.0000000 6.6315612 0.0000000 0.0000000 0.0000000 6.3861786 -------------------------- Born effective charges -------------------------- 1 S -3.0165610 0.0000000 -0.1166808 0.0000000 -2.8971730 0.0000000 -0.1087694 0.0000000 -2.1007578 2 S -3.0165610 0.0000000 -0.1166808 0.0000000 -2.8971730 0.0000000 -0.1087694 0.0000000 -2.1007578 3 S -3.0165610 0.0000000 0.1166808 0.0000000 -2.8971730 0.0000000 0.1087694 0.0000000 -2.1007578 4 S -3.0165610 0.0000000 0.1166808 0.0000000 -2.8971730 0.0000000 0.1087694 0.0000000 -2.1007578 5 S -2.2603532 0.0000000 0.0807589 0.0000000 -2.8548038 0.0000000 0.0613303 0.0000000 -2.6822796 6 S -2.2603532 0.0000000 0.0807589 0.0000000 -2.8548038 0.0000000 0.0613303 0.0000000 -2.6822796 7 S -2.2603532 0.0000000 -0.0807589 0.0000000 -2.8548038 0.0000000 -0.0613303 0.0000000 -2.6822796 8 S -2.2603532 0.0000000 -0.0807589 0.0000000 -2.8548038 0.0000000 -0.0613303 0.0000000 -2.6822796 9 S -2.3793584 0.0000000 0.0787611 0.0000000 -2.8317707 0.0000000 -0.0966236 0.0000000 -2.4536662 10 S -2.3793584 0.0000000 0.0787611 0.0000000 -2.8317707 0.0000000 -0.0966236 0.0000000 -2.4536662 11 S -2.3793584 0.0000000 -0.0787611 0.0000000 -2.8317707 0.0000000 0.0966236 0.0000000 -2.4536662 12 S -2.3793584 0.0000000 -0.0787611 0.0000000 -2.8317707 0.0000000 0.0966236 0.0000000 -2.4536662 13 S -2.0683306 0.0000000 -0.4287064 0.0000000 -2.5815855 0.0000000 -0.5507262 0.0000000 -3.2659712 14 S -2.0683306 0.0000000 -0.4287064 0.0000000 -2.5815855 0.0000000 -0.5507262 0.0000000 -3.2659712 15 S -2.0683306 0.0000000 0.4287064 0.0000000 -2.5815855 0.0000000 0.5507262 0.0000000 -3.2659712 16 S -2.0683306 0.0000000 0.4287064 0.0000000 -2.5815855 0.0000000 0.5507262 0.0000000 -3.2659712 17 Y 3.4209310 0.0000000 0.3964131 0.0000000 4.4176608 0.0000000 0.2613286 0.0000000 3.5842597 18 Y 3.4209310 0.0000000 0.3964131 0.0000000 4.4176608 0.0000000 0.2613286 0.0000000 3.5842597 19 Y 3.4209310 0.0000000 -0.3964131 0.0000000 4.4176608 0.0000000 -0.2613286 0.0000000 3.5842597 20 Y 3.4209310 0.0000000 -0.3964131 0.0000000 4.4176608 0.0000000 -0.2613286 0.0000000 3.5842597 21 Y 3.3489895 0.0000000 0.2517629 0.0000000 4.2750176 0.0000000 0.1465954 0.0000000 4.1731948 22 Y 3.3489895 0.0000000 0.2517629 0.0000000 4.2750176 0.0000000 0.1465954 0.0000000 4.1731948 23 Y 3.3489895 0.0000000 -0.2517629 0.0000000 4.2750176 0.0000000 -0.1465954 0.0000000 4.1731948 24 Y 3.3489895 0.0000000 -0.2517629 0.0000000 4.2750176 0.0000000 -0.1465954 0.0000000 4.1731948 25 Ba 2.9546826 0.0000000 -0.0372619 0.0000000 2.4726547 0.0000000 -0.1340806 0.0000000 2.7452203 26 Ba 2.9546826 0.0000000 -0.0372619 0.0000000 2.4726547 0.0000000 -0.1340806 0.0000000 2.7452203 27 Ba 2.9546826 0.0000000 0.0372619 0.0000000 2.4726547 0.0000000 0.1340806 0.0000000 2.7452203 28 Ba 2.9546826 0.0000000 0.0372619 0.0000000 2.4726547 0.0000000 0.1340806 0.0000000 2.7452203 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxy) 0.00000000 (xxy) 0.00000000 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:49:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:49:28]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.096575380000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.009665880000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.377002389999999 Atomic positions (fractional): 1 S 0.29138482484760 0.75000000000000 0.33499197443166 32.065 2 S 0.70861517515240 0.25000000000000 0.66500802556834 32.065 3 S 0.79138482484760 0.75000000000000 0.16500802556834 32.065 4 S 0.20861517515240 0.25000000000000 0.83499197443166 32.065 5 S 0.37358787886415 0.75000000000000 0.02231820141475 32.065 6 S 0.62641212113585 0.25000000000000 0.97768179858525 32.065 7 S 0.87358787886415 0.75000000000000 0.47768179858525 32.065 8 S 0.12641212113586 0.25000000000000 0.52231820141475 32.065 9 S 0.42024105139333 0.25000000000000 0.57850536520362 32.065 10 S 0.57975894860667 0.75000000000000 0.42149463479638 32.065 11 S 0.92024105139333 0.25000000000000 0.92149463479638 32.065 12 S 0.07975894860667 0.75000000000000 0.07850536520362 32.065 13 S 0.02058696390378 0.25000000000000 0.28259467996271 32.065 14 S 0.97941303609622 0.75000000000000 0.71740532003729 32.065 15 S 0.52058696390378 0.25000000000000 0.21740532003729 32.065 16 S 0.47941303609622 0.75000000000000 0.78259467996271 32.065 17 Y 0.42266191796542 0.25000000000000 0.89802197585609 88.906 18 Y 0.57733808203458 0.75000000000000 0.10197802414391 88.906 19 Y 0.92266191796542 0.25000000000000 0.60197802414391 88.906 20 Y 0.07733808203458 0.75000000000000 0.39802197585609 88.906 21 Y 0.42990488702117 0.25000000000000 0.39245044770199 88.906 22 Y 0.57009511297883 0.75000000000000 0.60754955229801 88.906 23 Y 0.92990488702117 0.25000000000000 0.10754955229801 88.906 24 Y 0.07009511297883 0.75000000000000 0.89245044770199 88.906 25 Ba 0.25659047585820 0.25000000000000 0.16167566865133 137.327 26 Ba 0.74340952414180 0.75000000000000 0.83832433134867 137.327 27 Ba 0.75659047585820 0.25000000000000 0.33832433134867 137.327 28 Ba 0.24340952414180 0.75000000000000 0.66167566865133 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.096575380000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.038663520000004 0.000000000000000 c 0.000000000000000 0.000000000000000 14.377002389999999 Atomic positions (fractional): 1 S 0.29138482484760 0.18750000000000 0.33499197443166 32.065 > 1 2 S 0.29138482484760 0.43750000000000 0.33499197443166 32.065 > 1 3 S 0.29138482484760 0.68750000000000 0.33499197443166 32.065 > 1 4 S 0.29138482484760 0.93750000000000 0.33499197443166 32.065 > 1 5 S 0.70861517515240 0.06250000000000 0.66500802556834 32.065 > 5 6 S 0.70861517515240 0.31250000000000 0.66500802556834 32.065 > 5 7 S 0.70861517515240 0.56250000000000 0.66500802556834 32.065 > 5 8 S 0.70861517515240 0.81250000000000 0.66500802556834 32.065 > 5 9 S 0.79138482484760 0.18750000000000 0.16500802556834 32.065 > 9 10 S 0.79138482484760 0.43750000000000 0.16500802556834 32.065 > 9 11 S 0.79138482484760 0.68750000000000 0.16500802556834 32.065 > 9 12 S 0.79138482484760 0.93750000000000 0.16500802556834 32.065 > 9 13 S 0.20861517515240 0.06250000000000 0.83499197443166 32.065 > 13 14 S 0.20861517515240 0.31250000000000 0.83499197443166 32.065 > 13 15 S 0.20861517515240 0.56250000000000 0.83499197443166 32.065 > 13 16 S 0.20861517515240 0.81250000000000 0.83499197443166 32.065 > 13 17 S 0.37358787886415 0.18750000000000 0.02231820141475 32.065 > 17 18 S 0.37358787886415 0.43750000000000 0.02231820141475 32.065 > 17 19 S 0.37358787886415 0.68750000000000 0.02231820141475 32.065 > 17 20 S 0.37358787886415 0.93750000000000 0.02231820141475 32.065 > 17 21 S 0.62641212113585 0.06250000000000 0.97768179858525 32.065 > 21 22 S 0.62641212113585 0.31250000000000 0.97768179858525 32.065 > 21 23 S 0.62641212113585 0.56250000000000 0.97768179858525 32.065 > 21 24 S 0.62641212113585 0.81250000000000 0.97768179858525 32.065 > 21 25 S 0.87358787886415 0.18750000000000 0.47768179858525 32.065 > 25 26 S 0.87358787886415 0.43750000000000 0.47768179858525 32.065 > 25 27 S 0.87358787886415 0.68750000000000 0.47768179858525 32.065 > 25 28 S 0.87358787886415 0.93750000000000 0.47768179858525 32.065 > 25 29 S 0.12641212113586 0.06250000000000 0.52231820141475 32.065 > 29 30 S 0.12641212113586 0.31250000000000 0.52231820141475 32.065 > 29 31 S 0.12641212113586 0.56250000000000 0.52231820141475 32.065 > 29 32 S 0.12641212113586 0.81250000000000 0.52231820141475 32.065 > 29 33 S 0.42024105139333 0.06250000000000 0.57850536520362 32.065 > 33 34 S 0.42024105139333 0.31250000000000 0.57850536520362 32.065 > 33 35 S 0.42024105139333 0.56250000000000 0.57850536520362 32.065 > 33 36 S 0.42024105139333 0.81250000000000 0.57850536520362 32.065 > 33 37 S 0.57975894860667 0.18750000000000 0.42149463479638 32.065 > 37 38 S 0.57975894860667 0.43750000000000 0.42149463479638 32.065 > 37 39 S 0.57975894860667 0.68750000000000 0.42149463479638 32.065 > 37 40 S 0.57975894860667 0.93750000000000 0.42149463479638 32.065 > 37 41 S 0.92024105139333 0.06250000000000 0.92149463479638 32.065 > 41 42 S 0.92024105139333 0.31250000000000 0.92149463479638 32.065 > 41 43 S 0.92024105139333 0.56250000000000 0.92149463479638 32.065 > 41 44 S 0.92024105139333 0.81250000000000 0.92149463479638 32.065 > 41 45 S 0.07975894860667 0.18750000000000 0.07850536520362 32.065 > 45 46 S 0.07975894860667 0.43750000000000 0.07850536520362 32.065 > 45 47 S 0.07975894860667 0.68750000000000 0.07850536520362 32.065 > 45 48 S 0.07975894860667 0.93750000000000 0.07850536520362 32.065 > 45 49 S 0.02058696390378 0.06250000000000 0.28259467996271 32.065 > 49 50 S 0.02058696390378 0.31250000000000 0.28259467996271 32.065 > 49 51 S 0.02058696390378 0.56250000000000 0.28259467996271 32.065 > 49 52 S 0.02058696390378 0.81250000000000 0.28259467996271 32.065 > 49 53 S 0.97941303609622 0.18750000000000 0.71740532003729 32.065 > 53 54 S 0.97941303609622 0.43750000000000 0.71740532003729 32.065 > 53 55 S 0.97941303609622 0.68750000000000 0.71740532003729 32.065 > 53 56 S 0.97941303609622 0.93750000000000 0.71740532003729 32.065 > 53 57 S 0.52058696390378 0.06250000000000 0.21740532003729 32.065 > 57 58 S 0.52058696390378 0.31250000000000 0.21740532003729 32.065 > 57 59 S 0.52058696390378 0.56250000000000 0.21740532003729 32.065 > 57 60 S 0.52058696390378 0.81250000000000 0.21740532003729 32.065 > 57 61 S 0.47941303609622 0.18750000000000 0.78259467996271 32.065 > 61 62 S 0.47941303609622 0.43750000000000 0.78259467996271 32.065 > 61 63 S 0.47941303609622 0.68750000000000 0.78259467996271 32.065 > 61 64 S 0.47941303609622 0.93750000000000 0.78259467996271 32.065 > 61 65 Y 0.42266191796542 0.06250000000000 0.89802197585609 88.906 > 65 66 Y 0.42266191796542 0.31250000000000 0.89802197585609 88.906 > 65 67 Y 0.42266191796542 0.56250000000000 0.89802197585609 88.906 > 65 68 Y 0.42266191796542 0.81250000000000 0.89802197585609 88.906 > 65 69 Y 0.57733808203458 0.18750000000000 0.10197802414391 88.906 > 69 70 Y 0.57733808203458 0.43750000000000 0.10197802414391 88.906 > 69 71 Y 0.57733808203458 0.68750000000000 0.10197802414391 88.906 > 69 72 Y 0.57733808203458 0.93750000000000 0.10197802414391 88.906 > 69 73 Y 0.92266191796542 0.06250000000000 0.60197802414391 88.906 > 73 74 Y 0.92266191796542 0.31250000000000 0.60197802414391 88.906 > 73 75 Y 0.92266191796542 0.56250000000000 0.60197802414391 88.906 > 73 76 Y 0.92266191796542 0.81250000000000 0.60197802414391 88.906 > 73 77 Y 0.07733808203458 0.18750000000000 0.39802197585609 88.906 > 77 78 Y 0.07733808203458 0.43750000000000 0.39802197585609 88.906 > 77 79 Y 0.07733808203458 0.68750000000000 0.39802197585609 88.906 > 77 80 Y 0.07733808203458 0.93750000000000 0.39802197585609 88.906 > 77 81 Y 0.42990488702117 0.06250000000000 0.39245044770199 88.906 > 81 82 Y 0.42990488702117 0.31250000000000 0.39245044770199 88.906 > 81 83 Y 0.42990488702117 0.56250000000000 0.39245044770199 88.906 > 81 84 Y 0.42990488702117 0.81250000000000 0.39245044770199 88.906 > 81 85 Y 0.57009511297883 0.18750000000000 0.60754955229801 88.906 > 85 86 Y 0.57009511297883 0.43750000000000 0.60754955229801 88.906 > 85 87 Y 0.57009511297883 0.68750000000000 0.60754955229801 88.906 > 85 88 Y 0.57009511297883 0.93750000000000 0.60754955229801 88.906 > 85 89 Y 0.92990488702117 0.06250000000000 0.10754955229801 88.906 > 89 90 Y 0.92990488702117 0.31250000000000 0.10754955229801 88.906 > 89 91 Y 0.92990488702117 0.56250000000000 0.10754955229801 88.906 > 89 92 Y 0.92990488702117 0.81250000000000 0.10754955229801 88.906 > 89 93 Y 0.07009511297883 0.18750000000000 0.89245044770199 88.906 > 93 94 Y 0.07009511297883 0.43750000000000 0.89245044770199 88.906 > 93 95 Y 0.07009511297883 0.68750000000000 0.89245044770199 88.906 > 93 96 Y 0.07009511297883 0.93750000000000 0.89245044770199 88.906 > 93 97 Ba 0.25659047585820 0.06250000000000 0.16167566865133 137.327 > 97 98 Ba 0.25659047585820 0.31250000000000 0.16167566865133 137.327 > 97 99 Ba 0.25659047585820 0.56250000000000 0.16167566865133 137.327 > 97 100 Ba 0.25659047585820 0.81250000000000 0.16167566865133 137.327 > 97 101 Ba 0.74340952414180 0.18750000000000 0.83832433134867 137.327 > 101 102 Ba 0.74340952414180 0.43750000000000 0.83832433134867 137.327 > 101 103 Ba 0.74340952414180 0.68750000000000 0.83832433134867 137.327 > 101 104 Ba 0.74340952414180 0.93750000000000 0.83832433134867 137.327 > 101 105 Ba 0.75659047585820 0.06250000000000 0.33832433134867 137.327 > 105 106 Ba 0.75659047585820 0.31250000000000 0.33832433134867 137.327 > 105 107 Ba 0.75659047585820 0.56250000000000 0.33832433134867 137.327 > 105 108 Ba 0.75659047585820 0.81250000000000 0.33832433134867 137.327 > 105 109 Ba 0.24340952414180 0.18750000000000 0.66167566865133 137.327 > 109 110 Ba 0.24340952414180 0.43750000000000 0.66167566865133 137.327 > 109 111 Ba 0.24340952414180 0.68750000000000 0.66167566865133 137.327 > 109 112 Ba 0.24340952414180 0.93750000000000 0.66167566865133 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.1216102 0.0000000 0.0000000 0.0000000 6.6315612 0.0000000 0.0000000 0.0000000 6.3861786 -------------------------- Born effective charges -------------------------- 1 S -3.0165610 0.0000000 -0.1166808 0.0000000 -2.8971730 0.0000000 -0.1087694 0.0000000 -2.1007578 2 S -3.0165610 0.0000000 -0.1166808 0.0000000 -2.8971730 0.0000000 -0.1087694 0.0000000 -2.1007578 3 S -3.0165610 0.0000000 0.1166808 0.0000000 -2.8971730 0.0000000 0.1087694 0.0000000 -2.1007578 4 S -3.0165610 0.0000000 0.1166808 0.0000000 -2.8971730 0.0000000 0.1087694 0.0000000 -2.1007578 5 S -2.2603532 0.0000000 0.0807589 0.0000000 -2.8548038 0.0000000 0.0613303 0.0000000 -2.6822796 6 S -2.2603532 0.0000000 0.0807589 0.0000000 -2.8548038 0.0000000 0.0613303 0.0000000 -2.6822796 7 S -2.2603532 0.0000000 -0.0807589 0.0000000 -2.8548038 0.0000000 -0.0613303 0.0000000 -2.6822796 8 S -2.2603532 0.0000000 -0.0807589 0.0000000 -2.8548038 0.0000000 -0.0613303 0.0000000 -2.6822796 9 S -2.3793584 0.0000000 0.0787611 0.0000000 -2.8317707 0.0000000 -0.0966236 0.0000000 -2.4536662 10 S -2.3793584 0.0000000 0.0787611 0.0000000 -2.8317707 0.0000000 -0.0966236 0.0000000 -2.4536662 11 S -2.3793584 0.0000000 -0.0787611 0.0000000 -2.8317707 0.0000000 0.0966236 0.0000000 -2.4536662 12 S -2.3793584 0.0000000 -0.0787611 0.0000000 -2.8317707 0.0000000 0.0966236 0.0000000 -2.4536662 13 S -2.0683306 0.0000000 -0.4287064 0.0000000 -2.5815855 0.0000000 -0.5507262 0.0000000 -3.2659712 14 S -2.0683306 0.0000000 -0.4287064 0.0000000 -2.5815855 0.0000000 -0.5507262 0.0000000 -3.2659712 15 S -2.0683306 0.0000000 0.4287064 0.0000000 -2.5815855 0.0000000 0.5507262 0.0000000 -3.2659712 16 S -2.0683306 0.0000000 0.4287064 0.0000000 -2.5815855 0.0000000 0.5507262 0.0000000 -3.2659712 17 Y 3.4209310 0.0000000 0.3964131 0.0000000 4.4176608 0.0000000 0.2613286 0.0000000 3.5842597 18 Y 3.4209310 0.0000000 0.3964131 0.0000000 4.4176608 0.0000000 0.2613286 0.0000000 3.5842597 19 Y 3.4209310 0.0000000 -0.3964131 0.0000000 4.4176608 0.0000000 -0.2613286 0.0000000 3.5842597 20 Y 3.4209310 0.0000000 -0.3964131 0.0000000 4.4176608 0.0000000 -0.2613286 0.0000000 3.5842597 21 Y 3.3489895 0.0000000 0.2517629 0.0000000 4.2750176 0.0000000 0.1465954 0.0000000 4.1731948 22 Y 3.3489895 0.0000000 0.2517629 0.0000000 4.2750176 0.0000000 0.1465954 0.0000000 4.1731948 23 Y 3.3489895 0.0000000 -0.2517629 0.0000000 4.2750176 0.0000000 -0.1465954 0.0000000 4.1731948 24 Y 3.3489895 0.0000000 -0.2517629 0.0000000 4.2750176 0.0000000 -0.1465954 0.0000000 4.1731948 25 Ba 2.9546826 0.0000000 -0.0372619 0.0000000 2.4726547 0.0000000 -0.1340806 0.0000000 2.7452203 26 Ba 2.9546826 0.0000000 -0.0372619 0.0000000 2.4726547 0.0000000 -0.1340806 0.0000000 2.7452203 27 Ba 2.9546826 0.0000000 0.0372619 0.0000000 2.4726547 0.0000000 0.1340806 0.0000000 2.7452203 28 Ba 2.9546826 0.0000000 0.0372619 0.0000000 2.4726547 0.0000000 0.1340806 0.0000000 2.7452203 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxy) 0.00000000 (xxy) 0.00000000 (xyx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 12 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.47, Number of G-points: 293, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 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 1.447 ( 0.000 0.000 0.000) 0.000 1.640 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.876 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.960 ( 0.000 0.000 0.000) 0.000 2.107 ( 0.000 0.000 0.000) 0.000 2.128 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.266 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.525 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.721 ( 0.000 0.000 0.000) 0.000 2.735 ( 0.000 0.000 0.000) 0.000 2.825 ( 0.000 0.000 0.000) 0.000 3.157 ( 0.000 0.000 0.000) 0.000 3.286 ( 0.000 0.000 0.000) 0.000 3.362 ( 0.000 0.000 0.000) 0.000 3.484 ( 0.000 0.000 0.000) 0.000 3.689 ( 0.000 0.000 0.000) 0.000 3.712 ( 0.000 0.000 0.000) 0.000 3.918 ( 0.000 0.000 0.000) 0.000 4.322 ( 0.000 0.000 0.000) 0.000 4.367 ( 0.000 0.000 0.000) 0.000 4.377 ( 0.000 0.000 0.000) 0.000 4.388 ( 0.000 0.000 0.000) 0.000 4.457 ( 0.000 0.000 0.000) 0.000 4.471 ( 0.000 0.000 0.000) 0.000 4.609 ( 0.000 0.000 0.000) 0.000 4.687 ( 0.000 0.000 0.000) 0.000 4.962 ( 0.000 0.000 0.000) 0.000 5.061 ( 0.000 0.000 0.000) 0.000 5.668 ( 0.000 0.000 0.000) 0.000 5.746 ( 0.000 0.000 0.000) 0.000 5.962 ( 0.000 0.000 0.000) 0.000 6.043 ( 0.000 0.000 0.000) 0.000 6.044 ( 0.000 0.000 0.000) 0.000 6.121 ( 0.000 0.000 0.000) 0.000 6.123 ( 0.000 0.000 0.000) 0.000 6.173 ( 0.000 0.000 0.000) 0.000 6.205 ( 0.000 0.000 0.000) 0.000 6.396 ( 0.000 0.000 0.000) 0.000 6.430 ( 0.000 0.000 0.000) 0.000 6.437 ( 0.000 0.000 0.000) 0.000 6.456 ( 0.000 0.000 0.000) 0.000 6.458 ( 0.000 0.000 0.000) 0.000 6.499 ( 0.000 0.000 0.000) 0.000 6.543 ( 0.000 0.000 0.000) 0.000 6.604 ( 0.000 0.000 0.000) 0.000 6.611 ( 0.000 0.000 0.000) 0.000 6.661 ( 0.000 0.000 0.000) 0.000 6.689 ( 0.000 0.000 0.000) 0.000 6.693 ( 0.000 0.000 0.000) 0.000 6.701 ( 0.000 0.000 0.000) 0.000 6.713 ( 0.000 0.000 0.000) 0.000 6.721 ( 0.000 0.000 0.000) 0.000 6.822 ( 0.000 0.000 0.000) 0.000 6.863 ( 0.000 0.000 0.000) 0.000 7.052 ( 0.000 0.000 0.000) 0.000 7.130 ( 0.000 0.000 0.000) 0.000 7.493 ( 0.000 0.000 0.000) 0.000 7.578 ( 0.000 0.000 0.000) 0.000 7.646 ( 0.000 0.000 0.000) 0.000 7.678 ( 0.000 0.000 0.000) 0.000 7.708 ( 0.000 0.000 0.000) 0.000 8.228 ( 0.000 0.000 0.000) 0.000 8.346 ( 0.000 0.000 0.000) 0.000 8.359 ( 0.000 0.000 0.000) 0.000 8.580 ( 0.000 0.000 0.000) 0.000 8.782 ( 0.000 0.000 0.000) 0.000 9.006 ( 0.000 0.000 0.000) 0.000 9.188 ( 0.000 0.000 0.000) 0.000 9.421 ( 0.000 0.000 0.000) 0.000 9.532 ( 0.000 0.000 0.000) 0.000 9.630 ( 0.000 0.000 0.000) 0.000 9.768 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 24.757 0.000 0.000) 24.757 0.591 ( 27.947 0.000 0.000) 27.947 0.920 ( 43.647 0.000 0.000) 43.647 1.389 ( -10.448 0.000 0.000) 10.448 1.600 ( -17.642 0.000 0.000) 17.642 1.713 ( -6.108 0.000 0.000) 6.108 1.714 ( -4.718 0.000 0.000) 4.718 1.737 ( 8.205 0.000 0.000) 8.205 1.820 ( 1.583 0.000 0.000) 1.583 1.910 ( 2.552 0.000 0.000) 2.552 2.157 ( -2.516 0.000 0.000) 2.516 2.191 ( -5.165 0.000 0.000) 5.165 2.287 ( -4.370 0.000 0.000) 4.370 2.337 ( 6.994 0.000 0.000) 6.994 2.339 ( -7.687 0.000 0.000) 7.687 2.389 ( 8.222 0.000 0.000) 8.222 2.555 ( 0.720 0.000 0.000) 0.720 2.610 ( 5.858 0.000 0.000) 5.858 2.616 ( 0.316 0.000 0.000) 0.316 2.662 ( -0.252 0.000 0.000) 0.252 2.728 ( -0.655 0.000 0.000) 0.655 2.765 ( 5.071 0.000 0.000) 5.071 2.802 ( -2.224 0.000 0.000) 2.224 2.862 ( -21.409 0.000 0.000) 21.409 3.297 ( 3.495 0.000 0.000) 3.495 3.379 ( 2.271 0.000 0.000) 2.271 3.416 ( -3.969 0.000 0.000) 3.969 3.539 ( -14.753 0.000 0.000) 14.753 3.951 ( 10.261 0.000 0.000) 10.261 3.969 ( -0.661 0.000 0.000) 0.661 4.157 ( -10.822 0.000 0.000) 10.822 4.299 ( -5.793 0.000 0.000) 5.793 4.362 ( 0.989 0.000 0.000) 0.989 4.433 ( 0.911 0.000 0.000) 0.911 4.458 ( 4.016 0.000 0.000) 4.016 4.612 ( 5.342 0.000 0.000) 5.342 4.669 ( -0.262 0.000 0.000) 0.262 4.759 ( -11.118 0.000 0.000) 11.118 4.947 ( 5.674 0.000 0.000) 5.674 5.081 ( 0.874 0.000 0.000) 0.874 5.770 ( 2.429 0.000 0.000) 2.429 5.848 ( 9.818 0.000 0.000) 9.818 5.970 ( 0.741 0.000 0.000) 0.741 6.023 ( -1.599 0.000 0.000) 1.599 6.026 ( 1.266 0.000 0.000) 1.266 6.114 ( -0.514 0.000 0.000) 0.514 6.116 ( -0.364 0.000 0.000) 0.364 6.213 ( 3.274 0.000 0.000) 3.274 6.238 ( 2.813 0.000 0.000) 2.813 6.364 ( -2.793 0.000 0.000) 2.793 6.384 ( -3.228 0.000 0.000) 3.228 6.402 ( -6.057 0.000 0.000) 6.057 6.479 ( 1.139 0.000 0.000) 1.139 6.502 ( 0.066 0.000 0.000) 0.066 6.529 ( 1.657 0.000 0.000) 1.657 6.623 ( 0.955 0.000 0.000) 0.955 6.642 ( 1.785 0.000 0.000) 1.785 6.657 ( -0.431 0.000 0.000) 0.431 6.667 ( -2.924 0.000 0.000) 2.924 6.693 ( -0.630 0.000 0.000) 0.630 6.694 ( 0.126 0.000 0.000) 0.126 6.700 ( -0.088 0.000 0.000) 0.088 6.828 ( 0.549 0.000 0.000) 0.549 6.857 ( -0.541 0.000 0.000) 0.541 6.875 ( 3.889 0.000 0.000) 3.889 6.883 ( 12.732 0.000 0.000) 12.732 7.098 ( -2.384 0.000 0.000) 2.384 7.361 ( 0.379 0.000 0.000) 0.379 7.501 ( 0.805 0.000 0.000) 0.805 7.576 ( -5.743 0.000 0.000) 5.743 7.703 ( 1.759 0.000 0.000) 1.759 7.713 ( 0.610 0.000 0.000) 0.610 8.201 ( 0.208 0.000 0.000) 0.208 8.316 ( -3.477 0.000 0.000) 3.477 8.339 ( -0.500 0.000 0.000) 0.500 8.460 ( -7.926 0.000 0.000) 7.926 8.878 ( 6.967 0.000 0.000) 6.967 9.075 ( 5.212 0.000 0.000) 5.212 9.154 ( -3.594 0.000 0.000) 3.594 9.246 ( -3.684 0.000 0.000) 3.684 9.527 ( -0.360 0.000 0.000) 0.360 9.561 ( -2.414 0.000 0.000) 2.414 9.689 ( 2.654 0.000 0.000) 2.654 9.756 ( -1.005 0.000 0.000) 1.005 ======================= Grid point 2 (3/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( -22.462 0.000 0.000) 22.462 1.013 ( 22.462 0.000 0.000) 22.462 1.142 ( -24.997 0.000 0.000) 24.997 1.142 ( 24.997 0.000 0.000) 24.997 1.656 ( -0.742 0.000 0.000) 0.742 1.656 ( 0.742 0.000 0.000) 0.742 1.757 ( -34.037 0.000 0.000) 34.037 1.757 ( 34.037 0.000 0.000) 34.037 1.907 ( -3.975 0.000 0.000) 3.975 1.907 ( 3.975 0.000 0.000) 3.975 2.061 ( -20.200 0.000 0.000) 20.200 2.061 ( 20.200 0.000 0.000) 20.200 2.161 ( -3.820 0.000 0.000) 3.820 2.161 ( 3.820 0.000 0.000) 3.820 2.456 ( -0.659 0.000 0.000) 0.659 2.456 ( 0.659 0.000 0.000) 0.659 2.497 ( -5.844 0.000 0.000) 5.844 2.497 ( 5.844 0.000 0.000) 5.844 2.681 ( -0.611 0.000 0.000) 0.611 2.681 ( 0.611 0.000 0.000) 0.611 2.739 ( -3.222 0.000 0.000) 3.222 2.739 ( 3.222 0.000 0.000) 3.222 2.859 ( -1.759 0.000 0.000) 1.759 2.859 ( 1.759 0.000 0.000) 1.759 3.254 ( -1.964 0.000 0.000) 1.964 3.254 ( 1.964 0.000 0.000) 1.964 3.469 ( -1.750 0.000 0.000) 1.750 3.469 ( 1.750 0.000 0.000) 1.750 3.945 ( -2.146 0.000 0.000) 2.146 3.945 ( 2.146 0.000 0.000) 2.146 4.164 ( -6.642 0.000 0.000) 6.642 4.164 ( 6.642 0.000 0.000) 6.642 4.409 ( -2.836 0.000 0.000) 2.836 4.409 ( 2.836 0.000 0.000) 2.836 4.561 ( -6.192 0.000 0.000) 6.192 4.561 ( 6.192 0.000 0.000) 6.192 4.678 ( -1.115 0.000 0.000) 1.115 4.678 ( 1.115 0.000 0.000) 1.115 5.056 ( -3.652 0.000 0.000) 3.652 5.056 ( 3.652 0.000 0.000) 3.652 5.848 ( -4.536 0.000 0.000) 4.536 5.848 ( 4.536 0.000 0.000) 4.536 5.991 ( -1.336 0.000 0.000) 1.336 5.991 ( 1.336 0.000 0.000) 1.336 6.110 ( -0.109 0.000 0.000) 0.109 6.110 ( 0.109 0.000 0.000) 0.109 6.217 ( -11.450 0.000 0.000) 11.450 6.217 ( 11.450 0.000 0.000) 11.450 6.286 ( -2.590 0.000 0.000) 2.590 6.286 ( 2.590 0.000 0.000) 2.590 6.314 ( -2.406 0.000 0.000) 2.406 6.314 ( 2.406 0.000 0.000) 2.406 6.497 ( -0.575 0.000 0.000) 0.575 6.497 ( 0.575 0.000 0.000) 0.575 6.594 ( -3.811 0.000 0.000) 3.811 6.594 ( 3.811 0.000 0.000) 3.811 6.643 ( -0.890 0.000 0.000) 0.890 6.643 ( 0.890 0.000 0.000) 0.890 6.674 ( -1.300 0.000 0.000) 1.300 6.674 ( 1.300 0.000 0.000) 1.300 6.697 ( -0.166 0.000 0.000) 0.166 6.697 ( 0.166 0.000 0.000) 0.166 6.842 ( -0.779 0.000 0.000) 0.779 6.842 ( 0.779 0.000 0.000) 0.779 6.969 ( -4.400 0.000 0.000) 4.400 6.969 ( 4.400 0.000 0.000) 4.400 7.223 ( -12.754 0.000 0.000) 12.754 7.223 ( 12.754 0.000 0.000) 12.754 7.516 ( -0.503 0.000 0.000) 0.503 7.516 ( 0.503 0.000 0.000) 0.503 7.723 ( -0.010 0.000 0.000) 0.010 7.723 ( 0.010 0.000 0.000) 0.010 8.237 ( -3.492 0.000 0.000) 3.492 8.237 ( 3.492 0.000 0.000) 3.492 8.348 ( -2.226 0.000 0.000) 2.226 8.348 ( 2.226 0.000 0.000) 2.226 9.031 ( -7.380 0.000 0.000) 7.380 9.031 ( 7.380 0.000 0.000) 7.380 9.174 ( -3.897 0.000 0.000) 3.897 9.174 ( 3.897 0.000 0.000) 3.897 9.528 ( -0.724 0.000 0.000) 0.724 9.528 ( 0.724 0.000 0.000) 0.724 9.731 ( -1.491 0.000 0.000) 1.491 9.731 ( 1.491 0.000 0.000) 1.491 ======================= Grid point 5 (4/42) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 0.000 28.528 0.000) 28.528 0.642 ( 0.000 30.260 0.000) 30.260 1.125 ( 0.000 52.443 0.000) 52.443 1.524 ( 0.000 7.125 0.000) 7.125 1.716 ( 0.000 6.862 0.000) 6.862 1.806 ( 0.000 6.151 0.000) 6.151 1.841 ( 0.000 4.501 0.000) 4.501 1.914 ( 0.000 4.311 0.000) 4.311 2.044 ( 0.000 11.307 0.000) 11.307 2.065 ( 0.000 6.869 0.000) 6.869 2.139 ( 0.000 0.945 0.000) 0.945 2.165 ( 0.000 -0.086 0.000) 0.086 2.219 ( 0.000 12.758 0.000) 12.758 2.377 ( 0.000 0.183 0.000) 0.183 2.453 ( 0.000 0.856 0.000) 0.856 2.490 ( 0.000 15.526 0.000) 15.526 2.616 ( 0.000 7.640 0.000) 7.640 2.633 ( 0.000 9.659 0.000) 9.659 2.707 ( 0.000 1.528 0.000) 1.528 2.720 ( 0.000 11.584 0.000) 11.584 2.758 ( 0.000 5.423 0.000) 5.423 2.950 ( 0.000 13.024 0.000) 13.024 2.963 ( 0.000 18.237 0.000) 18.237 3.224 ( 0.000 7.751 0.000) 7.751 3.395 ( 0.000 8.290 0.000) 8.290 3.412 ( 0.000 4.972 0.000) 4.972 3.492 ( 0.000 1.274 0.000) 1.274 3.690 ( 0.000 2.142 0.000) 2.142 3.715 ( 0.000 1.292 0.000) 1.292 3.942 ( 0.000 2.563 0.000) 2.563 4.286 ( 0.000 -3.294 0.000) 3.294 4.324 ( 0.000 -5.056 0.000) 5.056 4.359 ( 0.000 -2.787 0.000) 2.787 4.362 ( 0.000 0.066 0.000) 0.066 4.437 ( 0.000 -1.508 0.000) 1.508 4.450 ( 0.000 -1.682 0.000) 1.682 4.599 ( 0.000 -0.839 0.000) 0.839 4.665 ( 0.000 -1.849 0.000) 1.849 4.903 ( 0.000 -5.373 0.000) 5.373 4.986 ( 0.000 -6.227 0.000) 6.227 5.625 ( 0.000 -3.588 0.000) 3.588 5.737 ( 0.000 -0.612 0.000) 0.612 6.001 ( 0.000 -4.082 0.000) 4.082 6.007 ( 0.000 -5.894 0.000) 5.894 6.165 ( 0.000 2.080 0.000) 2.080 6.260 ( 0.000 4.948 0.000) 4.948 6.281 ( 0.000 7.256 0.000) 7.256 6.282 ( 0.000 13.483 0.000) 13.483 6.328 ( 0.000 1.197 0.000) 1.197 6.414 ( 0.000 0.644 0.000) 0.644 6.425 ( 0.000 4.288 0.000) 4.288 6.452 ( 0.000 4.886 0.000) 4.886 6.585 ( 0.000 1.687 0.000) 1.687 6.624 ( 0.000 2.234 0.000) 2.234 6.628 ( 0.000 -2.785 0.000) 2.785 6.630 ( 0.000 3.936 0.000) 3.936 6.644 ( 0.000 9.513 0.000) 9.513 6.679 ( 0.000 7.505 0.000) 7.505 6.686 ( 0.000 -0.547 0.000) 0.547 6.690 ( 0.000 2.861 0.000) 2.861 6.715 ( 0.000 0.365 0.000) 0.365 6.807 ( 0.000 7.499 0.000) 7.499 6.869 ( 0.000 4.603 0.000) 4.603 6.891 ( 0.000 14.218 0.000) 14.218 6.909 ( 0.000 4.728 0.000) 4.728 7.055 ( 0.000 0.269 0.000) 0.269 7.096 ( 0.000 -3.016 0.000) 3.016 7.485 ( 0.000 -0.643 0.000) 0.643 7.566 ( 0.000 -1.000 0.000) 1.000 7.615 ( 0.000 -2.891 0.000) 2.891 7.699 ( 0.000 -0.744 0.000) 0.744 7.705 ( 0.000 2.683 0.000) 2.683 8.171 ( 0.000 -5.205 0.000) 5.205 8.302 ( 0.000 -5.446 0.000) 5.446 8.315 ( 0.000 -2.914 0.000) 2.914 8.516 ( 0.000 -6.095 0.000) 6.095 8.743 ( 0.000 -3.382 0.000) 3.382 8.935 ( 0.000 -6.106 0.000) 6.106 9.116 ( 0.000 -7.055 0.000) 7.055 9.357 ( 0.000 -5.334 0.000) 5.334 9.457 ( 0.000 -6.845 0.000) 6.845 9.492 ( 0.000 -5.660 0.000) 5.660 9.588 ( 0.000 -3.527 0.000) 3.527 9.689 ( 0.000 -7.249 0.000) 7.249 ======================= Grid point 6 (5/42) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 19.189 17.686 0.000) 26.096 0.815 ( 14.727 22.843 0.000) 27.179 1.429 ( 23.215 37.367 0.000) 43.991 1.496 ( -8.599 9.857 0.000) 13.081 1.714 ( -15.571 7.884 0.000) 17.453 1.763 ( 0.105 4.900 0.000) 4.902 1.782 ( -6.617 5.952 0.000) 8.900 1.801 ( 4.673 7.458 0.000) 8.801 1.902 ( 3.839 6.618 0.000) 7.651 2.046 ( 1.656 10.282 0.000) 10.415 2.191 ( -4.177 2.220 0.000) 4.730 2.249 ( 0.061 3.625 0.000) 3.626 2.312 ( 0.344 5.516 0.000) 5.527 2.376 ( -2.245 5.225 0.000) 5.686 2.439 ( 4.659 5.748 0.000) 7.399 2.483 ( 1.404 9.392 0.000) 9.496 2.621 ( 0.985 6.911 0.000) 6.981 2.668 ( -0.618 8.342 0.000) 8.365 2.722 ( 4.514 4.580 0.000) 6.430 2.770 ( 2.241 2.585 0.000) 3.421 2.790 ( 4.261 8.191 0.000) 9.233 2.923 ( -8.523 11.747 0.000) 14.514 2.931 ( -1.817 13.366 0.000) 13.489 2.959 ( -18.571 15.748 0.000) 24.349 3.342 ( 3.344 5.479 0.000) 6.419 3.395 ( -3.515 1.307 0.000) 3.750 3.437 ( -2.217 2.427 0.000) 3.287 3.595 ( -5.071 8.466 0.000) 9.869 3.950 ( -0.288 0.443 0.000) 0.528 3.959 ( 10.623 1.078 0.000) 10.677 4.165 ( -9.292 1.053 0.000) 9.352 4.276 ( -4.183 -2.270 0.000) 4.759 4.341 ( 0.755 -1.777 0.000) 1.931 4.379 ( 1.083 -4.592 0.000) 4.718 4.413 ( 2.123 -3.084 0.000) 3.744 4.569 ( -0.966 -4.150 0.000) 4.261 4.579 ( 4.976 -2.792 0.000) 5.706 4.713 ( -5.715 -2.806 0.000) 6.367 4.865 ( 5.502 -3.669 0.000) 6.613 5.009 ( 1.094 -5.908 0.000) 6.009 5.746 ( 0.956 -1.519 0.000) 1.795 5.758 ( 7.195 -6.260 0.000) 9.538 5.939 ( -1.517 -4.464 0.000) 4.715 6.011 ( 0.335 -6.572 0.000) 6.581 6.209 ( 2.211 5.393 0.000) 5.829 6.275 ( 1.542 5.662 0.000) 5.868 6.282 ( 0.013 11.246 0.000) 11.246 6.300 ( 0.457 9.244 0.000) 9.256 6.313 ( -0.318 4.860 0.000) 4.871 6.414 ( -1.767 3.396 0.000) 3.828 6.426 ( -1.565 10.362 0.000) 10.479 6.434 ( 1.842 -1.041 0.000) 2.116 6.544 ( -3.645 4.655 0.000) 5.913 6.580 ( -4.100 8.717 0.000) 9.633 6.615 ( 0.408 4.640 0.000) 4.658 6.640 ( 0.290 1.059 0.000) 1.098 6.647 ( 0.375 -1.149 0.000) 1.209 6.672 ( 1.719 3.772 0.000) 4.145 6.683 ( -1.749 2.021 0.000) 2.673 6.696 ( -0.205 2.907 0.000) 2.914 6.801 ( 4.032 5.280 0.000) 6.644 6.814 ( 0.446 7.736 0.000) 7.748 6.874 ( 0.479 4.789 0.000) 4.813 6.887 ( -0.012 4.813 0.000) 4.813 6.957 ( 6.739 8.437 0.000) 10.797 6.994 ( -3.025 6.162 0.000) 6.864 7.070 ( -2.006 -2.402 0.000) 3.130 7.430 ( -6.313 4.274 0.000) 7.624 7.499 ( 1.306 -0.206 0.000) 1.323 7.561 ( -4.474 -1.258 0.000) 4.647 7.710 ( 0.314 -0.338 0.000) 0.461 7.720 ( 0.863 1.858 0.000) 2.049 8.149 ( -0.065 -4.760 0.000) 4.760 8.256 ( -3.645 -5.610 0.000) 6.690 8.309 ( -0.397 -2.819 0.000) 2.847 8.416 ( -6.595 -4.080 0.000) 7.755 8.837 ( 6.920 -3.956 0.000) 7.971 9.006 ( 5.711 -5.917 0.000) 8.224 9.086 ( -3.087 -7.044 0.000) 7.691 9.268 ( -6.455 0.483 0.000) 6.473 9.440 ( -2.402 -8.769 0.000) 9.092 9.443 ( -1.140 -7.435 0.000) 7.522 9.614 ( 1.988 -6.441 0.000) 6.740 9.677 ( -1.047 -7.265 0.000) 7.341 ======================= Grid point 7 (6/42) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( -15.607 14.047 0.000) 20.997 1.165 ( 15.607 14.047 0.000) 20.997 1.280 ( -20.822 9.786 0.000) 23.007 1.280 ( 20.822 9.786 0.000) 23.007 1.732 ( -0.762 6.610 0.000) 6.654 1.732 ( 0.762 6.610 0.000) 6.654 1.905 ( -18.105 10.002 0.000) 20.684 1.905 ( 18.105 10.002 0.000) 20.684 2.018 ( -3.012 9.065 0.000) 9.552 2.018 ( 3.012 9.065 0.000) 9.552 2.172 ( -20.884 13.856 0.000) 25.062 2.172 ( 20.884 13.856 0.000) 25.062 2.261 ( -3.728 7.273 0.000) 8.173 2.261 ( 3.728 7.273 0.000) 8.173 2.500 ( -1.329 5.922 0.000) 6.069 2.500 ( 1.329 5.922 0.000) 6.069 2.588 ( -5.152 6.932 0.000) 8.637 2.588 ( 5.152 6.932 0.000) 8.637 2.764 ( -1.270 5.961 0.000) 6.095 2.764 ( 1.270 5.961 0.000) 6.095 2.851 ( -0.234 1.251 0.000) 1.273 2.851 ( 0.234 1.251 0.000) 1.273 2.903 ( -1.114 14.791 0.000) 14.833 2.903 ( 1.114 14.791 0.000) 14.833 3.293 ( -0.157 4.310 0.000) 4.313 3.293 ( 0.157 4.310 0.000) 4.313 3.535 ( -4.755 6.882 0.000) 8.364 3.535 ( 4.755 6.882 0.000) 8.364 3.962 ( -3.776 2.503 0.000) 4.531 3.962 ( 3.776 2.503 0.000) 4.531 4.166 ( -5.978 0.228 0.000) 5.983 4.166 ( 5.978 0.228 0.000) 5.983 4.377 ( -1.606 -3.255 0.000) 3.629 4.377 ( 1.606 -3.255 0.000) 3.629 4.486 ( -5.071 -4.843 0.000) 7.012 4.486 ( 5.071 -4.843 0.000) 7.012 4.642 ( -1.473 -2.565 0.000) 2.958 4.642 ( 1.473 -2.565 0.000) 2.958 4.985 ( -3.873 -5.149 0.000) 6.443 4.985 ( 3.873 -5.149 0.000) 6.443 5.779 ( -1.992 -3.755 0.000) 4.251 5.779 ( 1.992 -3.755 0.000) 4.251 5.997 ( -2.768 -8.502 0.000) 8.941 5.997 ( 2.768 -8.502 0.000) 8.941 6.252 ( -2.302 6.828 0.000) 7.206 6.252 ( 2.302 6.828 0.000) 7.206 6.299 ( -0.054 12.593 0.000) 12.593 6.299 ( 0.054 12.593 0.000) 12.593 6.348 ( -2.755 7.846 0.000) 8.315 6.348 ( 2.755 7.846 0.000) 8.315 6.442 ( -2.237 4.577 0.000) 5.094 6.442 ( 2.237 4.577 0.000) 5.094 6.511 ( -2.201 4.147 0.000) 4.695 6.511 ( 2.201 4.147 0.000) 4.695 6.630 ( -1.225 3.522 0.000) 3.729 6.630 ( 1.225 3.522 0.000) 3.729 6.651 ( -0.783 0.505 0.000) 0.932 6.651 ( 0.783 0.505 0.000) 0.932 6.701 ( -0.530 3.876 0.000) 3.912 6.701 ( 0.530 3.876 0.000) 3.912 6.820 ( -0.243 9.101 0.000) 9.105 6.820 ( 0.243 9.101 0.000) 9.105 6.884 ( -0.376 3.987 0.000) 4.004 6.884 ( 0.376 3.987 0.000) 4.004 6.996 ( -2.388 2.536 0.000) 3.484 6.996 ( 2.388 2.536 0.000) 3.484 7.219 ( -13.409 0.370 0.000) 13.414 7.219 ( 13.409 0.370 0.000) 13.414 7.524 ( -0.614 0.637 0.000) 0.885 7.524 ( 0.614 0.637 0.000) 0.885 7.721 ( -0.663 0.074 0.000) 0.668 7.721 ( 0.663 0.074 0.000) 0.668 8.181 ( -3.018 -5.176 0.000) 5.991 8.181 ( 3.018 -5.176 0.000) 5.991 8.320 ( -2.174 -2.620 0.000) 3.404 8.320 ( 2.174 -2.620 0.000) 3.404 8.983 ( -6.566 -5.348 0.000) 8.468 8.983 ( 6.566 -5.348 0.000) 8.468 9.134 ( -6.387 -2.860 0.000) 6.998 9.134 ( 6.387 -2.860 0.000) 6.998 9.422 ( -0.463 -8.904 0.000) 8.916 9.422 ( 0.463 -8.904 0.000) 8.916 9.650 ( -1.483 -7.261 0.000) 7.411 9.650 ( 1.483 -7.261 0.000) 7.411 ======================= Grid point 10 (7/42) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 0.000 26.547 0.000) 26.547 1.243 ( 0.000 27.178 0.000) 27.178 1.721 ( 0.000 11.183 0.000) 11.183 1.893 ( 0.000 9.336 0.000) 9.336 1.924 ( 0.000 5.413 0.000) 5.413 1.967 ( 0.000 7.047 0.000) 7.047 2.038 ( 0.000 6.793 0.000) 6.793 2.093 ( 0.000 28.189 0.000) 28.189 2.180 ( 0.000 4.913 0.000) 4.913 2.180 ( 0.000 3.539 0.000) 3.539 2.250 ( 0.000 18.947 0.000) 18.947 2.273 ( 0.000 10.890 0.000) 10.890 2.458 ( 0.000 6.822 0.000) 6.822 2.505 ( 0.000 4.144 0.000) 4.144 2.564 ( 0.000 15.826 0.000) 15.826 2.692 ( 0.000 1.219 0.000) 1.219 2.777 ( 0.000 6.548 0.000) 6.548 2.847 ( 0.000 8.865 0.000) 8.865 2.859 ( 0.000 14.525 0.000) 14.525 2.878 ( 0.000 3.290 0.000) 3.290 2.951 ( 0.000 12.903 0.000) 12.903 3.304 ( 0.000 10.057 0.000) 10.057 3.380 ( 0.000 23.508 0.000) 23.508 3.471 ( 0.000 2.352 0.000) 2.352 3.520 ( 0.000 3.581 0.000) 3.581 3.531 ( 0.000 20.631 0.000) 20.631 3.661 ( 0.000 18.334 0.000) 18.334 3.820 ( 0.000 9.846 0.000) 9.846 3.919 ( 0.000 18.258 0.000) 18.258 4.038 ( 0.000 6.548 0.000) 6.548 4.175 ( 0.000 -9.024 0.000) 9.024 4.197 ( 0.000 -4.867 0.000) 4.867 4.281 ( 0.000 -3.690 0.000) 3.690 4.398 ( 0.000 2.049 0.000) 2.049 4.419 ( 0.000 -0.861 0.000) 0.861 4.435 ( 0.000 4.657 0.000) 4.657 4.579 ( 0.000 -0.956 0.000) 0.956 4.624 ( 0.000 -1.647 0.000) 1.647 4.761 ( 0.000 -7.629 0.000) 7.629 4.834 ( 0.000 -8.037 0.000) 8.037 5.539 ( 0.000 -4.353 0.000) 4.353 5.722 ( 0.000 -1.115 0.000) 1.115 5.849 ( 0.000 -8.528 0.000) 8.528 5.869 ( 0.000 -8.580 0.000) 8.580 6.180 ( 0.000 -0.059 0.000) 0.059 6.317 ( 0.000 -0.811 0.000) 0.811 6.358 ( 0.000 3.927 0.000) 3.927 6.374 ( 0.000 2.310 0.000) 2.310 6.502 ( 0.000 2.138 0.000) 2.138 6.541 ( 0.000 6.621 0.000) 6.621 6.580 ( 0.000 9.957 0.000) 9.957 6.586 ( 0.000 -0.646 0.000) 0.646 6.594 ( 0.000 2.113 0.000) 2.113 6.605 ( 0.000 7.460 0.000) 7.460 6.662 ( 0.000 1.702 0.000) 1.702 6.683 ( 0.000 0.419 0.000) 0.419 6.734 ( 0.000 2.134 0.000) 2.134 6.738 ( 0.000 1.885 0.000) 1.885 6.800 ( 0.000 11.548 0.000) 11.548 6.811 ( 0.000 5.038 0.000) 5.038 6.845 ( 0.000 7.658 0.000) 7.658 6.996 ( 0.000 -2.060 0.000) 2.060 7.005 ( 0.000 10.473 0.000) 10.473 7.011 ( 0.000 7.648 0.000) 7.648 7.061 ( 0.000 0.911 0.000) 0.911 7.082 ( 0.000 6.474 0.000) 6.474 7.174 ( 0.000 11.588 0.000) 11.588 7.478 ( 0.000 0.443 0.000) 0.443 7.541 ( 0.000 -3.632 0.000) 3.632 7.551 ( 0.000 -0.024 0.000) 0.024 7.682 ( 0.000 -0.817 0.000) 0.817 7.778 ( 0.000 3.290 0.000) 3.290 8.038 ( 0.000 -6.710 0.000) 6.710 8.146 ( 0.000 -9.024 0.000) 9.024 8.235 ( 0.000 -4.473 0.000) 4.473 8.335 ( 0.000 -10.529 0.000) 10.529 8.662 ( 0.000 -3.981 0.000) 3.981 8.799 ( 0.000 -5.829 0.000) 5.829 8.911 ( 0.000 -11.707 0.000) 11.707 9.233 ( 0.000 -6.145 0.000) 6.145 9.276 ( 0.000 -9.760 0.000) 9.760 9.315 ( 0.000 -10.894 0.000) 10.894 9.492 ( 0.000 -11.014 0.000) 11.014 9.493 ( 0.000 -5.811 0.000) 5.811 ======================= Grid point 11 (8/42) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 7.320 21.995 0.000) 23.181 1.324 ( 7.496 24.505 0.000) 25.626 1.756 ( -4.612 14.150 0.000) 14.883 1.876 ( -14.931 7.353 0.000) 16.643 1.896 ( -0.470 9.760 0.000) 9.771 1.908 ( 1.350 8.724 0.000) 8.828 1.918 ( -3.076 7.322 0.000) 7.942 2.027 ( 4.028 5.156 0.000) 6.543 2.221 ( 3.151 6.363 0.000) 7.101 2.274 ( -0.702 6.004 0.000) 6.045 2.304 ( 7.058 20.821 0.000) 21.985 2.359 ( 6.413 18.977 0.000) 20.031 2.441 ( -1.711 3.579 0.000) 3.967 2.479 ( -0.193 8.123 0.000) 8.126 2.661 ( 4.456 10.854 0.000) 11.733 2.697 ( -3.679 9.024 0.000) 9.745 2.745 ( 4.635 1.044 0.000) 4.751 2.783 ( -1.275 6.102 0.000) 6.234 2.873 ( -1.339 11.723 0.000) 11.799 2.894 ( -0.490 3.258 0.000) 3.295 2.943 ( -1.173 10.766 0.000) 10.830 3.210 ( -11.101 15.702 0.000) 19.230 3.351 ( -1.940 20.157 0.000) 20.250 3.406 ( -7.673 21.619 0.000) 22.940 3.443 ( -1.635 8.484 0.000) 8.640 3.511 ( -3.963 7.688 0.000) 8.649 3.611 ( 6.472 18.088 0.000) 19.211 3.877 ( -3.956 15.025 0.000) 15.537 4.014 ( 8.386 4.665 0.000) 9.597 4.047 ( 1.048 10.414 0.000) 10.466 4.180 ( 0.757 -7.299 0.000) 7.338 4.196 ( -0.715 -0.204 0.000) 0.743 4.290 ( -0.075 -2.598 0.000) 2.599 4.327 ( -3.834 3.714 0.000) 5.338 4.387 ( 0.004 1.365 0.000) 1.365 4.518 ( -3.132 -1.206 0.000) 3.356 4.519 ( 3.901 -2.109 0.000) 4.435 4.642 ( -3.231 -3.762 0.000) 4.959 4.780 ( 4.533 -4.473 0.000) 6.369 4.864 ( 1.759 -7.720 0.000) 7.918 5.620 ( 5.647 -6.589 0.000) 8.678 5.713 ( -0.825 -1.944 0.000) 2.112 5.826 ( -2.340 -6.761 0.000) 7.155 5.840 ( -0.620 -8.815 0.000) 8.837 6.238 ( 4.221 -1.171 0.000) 4.380 6.320 ( 0.335 -0.273 0.000) 0.432 6.385 ( 2.657 4.255 0.000) 5.017 6.406 ( 2.297 0.995 0.000) 2.503 6.476 ( -2.218 1.417 0.000) 2.632 6.502 ( -2.557 5.001 0.000) 5.617 6.559 ( -2.484 7.395 0.000) 7.801 6.584 ( -1.406 6.073 0.000) 6.234 6.608 ( 0.516 -0.534 0.000) 0.742 6.642 ( 0.692 0.443 0.000) 0.822 6.652 ( 1.266 6.574 0.000) 6.695 6.695 ( -2.089 3.265 0.000) 3.876 6.732 ( 3.748 3.140 0.000) 4.889 6.744 ( 0.840 2.660 0.000) 2.789 6.796 ( 0.778 7.373 0.000) 7.414 6.842 ( -0.616 7.570 0.000) 7.595 6.847 ( 3.584 4.411 0.000) 5.684 6.996 ( -0.763 8.057 0.000) 8.093 7.007 ( 0.998 0.408 0.000) 1.078 7.023 ( -0.197 9.592 0.000) 9.594 7.064 ( 0.811 1.911 0.000) 2.076 7.065 ( -1.315 6.632 0.000) 6.761 7.189 ( 1.813 11.036 0.000) 11.183 7.473 ( -7.179 0.042 0.000) 7.179 7.495 ( 1.757 0.066 0.000) 1.758 7.543 ( 0.400 0.005 0.000) 0.400 7.704 ( 1.022 -0.027 0.000) 1.023 7.781 ( -0.394 3.459 0.000) 3.482 8.024 ( -0.265 -6.489 0.000) 6.494 8.098 ( -3.516 -8.972 0.000) 9.636 8.231 ( -0.170 -4.386 0.000) 4.389 8.297 ( -2.968 -7.162 0.000) 7.753 8.711 ( 4.051 -7.551 0.000) 8.569 8.881 ( -2.857 -11.640 0.000) 11.985 8.885 ( 7.565 -4.777 0.000) 8.947 9.212 ( -1.229 -6.258 0.000) 6.378 9.255 ( -1.785 -9.768 0.000) 9.929 9.264 ( -6.093 -8.057 0.000) 10.101 9.457 ( -1.301 -7.786 0.000) 7.894 9.481 ( -0.958 -10.853 0.000) 10.895 ======================= Grid point 12 (9/42) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( -17.428 12.206 0.000) 21.278 1.500 ( 17.428 12.206 0.000) 21.278 1.531 ( -11.800 19.151 0.000) 22.494 1.531 ( 11.800 19.151 0.000) 22.494 1.908 ( -0.092 9.599 0.000) 9.599 1.908 ( 0.092 9.599 0.000) 9.599 2.053 ( -7.443 5.816 0.000) 9.445 2.053 ( 7.443 5.816 0.000) 9.445 2.207 ( -2.349 8.759 0.000) 9.069 2.207 ( 2.349 8.759 0.000) 9.069 2.380 ( -4.724 4.462 0.000) 6.498 2.380 ( 4.724 4.462 0.000) 6.498 2.520 ( -0.483 10.402 0.000) 10.413 2.520 ( 0.483 10.402 0.000) 10.413 2.668 ( -1.533 7.291 0.000) 7.451 2.668 ( 1.533 7.291 0.000) 7.451 2.840 ( -0.966 1.610 0.000) 1.878 2.840 ( 0.966 1.610 0.000) 1.878 2.874 ( -3.553 11.555 0.000) 12.089 2.874 ( 3.553 11.555 0.000) 12.089 2.920 ( -11.362 19.365 0.000) 22.452 2.920 ( 11.362 19.365 0.000) 22.452 3.342 ( -0.880 22.310 0.000) 22.327 3.342 ( 0.880 22.310 0.000) 22.327 3.441 ( -2.034 9.941 0.000) 10.147 3.441 ( 2.034 9.941 0.000) 10.147 3.759 ( -7.055 14.009 0.000) 15.685 3.759 ( 7.055 14.009 0.000) 15.685 4.084 ( -1.421 6.883 0.000) 7.028 4.084 ( 1.421 6.883 0.000) 7.028 4.182 ( -0.540 3.116 0.000) 3.162 4.182 ( 0.540 3.116 0.000) 3.162 4.288 ( -0.476 -2.806 0.000) 2.846 4.288 ( 0.476 -2.806 0.000) 2.846 4.433 ( -4.282 -0.278 0.000) 4.291 4.433 ( 4.282 -0.278 0.000) 4.291 4.583 ( -2.354 -2.794 0.000) 3.653 4.583 ( 2.354 -2.794 0.000) 3.653 4.864 ( -2.279 -6.441 0.000) 6.832 4.864 ( 2.279 -6.441 0.000) 6.832 5.692 ( -1.379 -4.965 0.000) 5.153 5.692 ( 1.379 -4.965 0.000) 5.153 5.821 ( -1.237 -7.933 0.000) 8.029 5.821 ( 1.237 -7.933 0.000) 8.029 6.312 ( -2.101 -0.173 0.000) 2.108 6.312 ( 2.101 -0.173 0.000) 2.108 6.435 ( -1.000 -0.197 0.000) 1.019 6.435 ( 1.000 -0.197 0.000) 1.019 6.456 ( -3.328 4.529 0.000) 5.620 6.456 ( 3.328 4.529 0.000) 5.620 6.528 ( -1.951 4.886 0.000) 5.261 6.528 ( 1.951 4.886 0.000) 5.261 6.630 ( -1.138 0.400 0.000) 1.206 6.630 ( 1.138 0.400 0.000) 1.206 6.673 ( -0.638 5.469 0.000) 5.507 6.673 ( 0.638 5.469 0.000) 5.507 6.757 ( -0.134 3.902 0.000) 3.904 6.757 ( 0.134 3.902 0.000) 3.904 6.828 ( -0.843 8.437 0.000) 8.479 6.828 ( 0.843 8.437 0.000) 8.479 6.956 ( -4.091 3.817 0.000) 5.595 6.956 ( 4.091 3.817 0.000) 5.595 7.019 ( -0.158 7.771 0.000) 7.773 7.019 ( 0.158 7.771 0.000) 7.773 7.061 ( -1.247 3.903 0.000) 4.097 7.061 ( 1.247 3.903 0.000) 4.097 7.286 ( -8.430 5.817 0.000) 10.242 7.286 ( 8.430 5.817 0.000) 10.242 7.538 ( -1.622 0.632 0.000) 1.740 7.538 ( 1.622 0.632 0.000) 1.740 7.741 ( -2.879 1.800 0.000) 3.395 7.741 ( 2.879 1.800 0.000) 3.395 8.042 ( -1.733 -7.493 0.000) 7.691 8.042 ( 1.733 -7.493 0.000) 7.691 8.243 ( -1.711 -4.540 0.000) 4.852 8.243 ( 1.711 -4.540 0.000) 4.852 8.802 ( -4.418 -10.787 0.000) 11.657 8.802 ( 4.418 -10.787 0.000) 11.657 9.076 ( -10.035 -3.554 0.000) 10.646 9.076 ( 10.035 -3.554 0.000) 10.646 9.219 ( -1.271 -9.459 0.000) 9.544 9.219 ( 1.271 -9.459 0.000) 9.544 9.459 ( -0.924 -10.305 0.000) 10.347 9.459 ( 0.924 -10.305 0.000) 10.347 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 0.000 22.160 0.000) 22.160 1.756 ( 0.000 21.769 0.000) 21.769 1.959 ( 0.000 11.074 0.000) 11.074 2.040 ( 0.000 5.746 0.000) 5.746 2.068 ( 0.000 6.884 0.000) 6.884 2.110 ( 0.000 6.661 0.000) 6.661 2.185 ( 0.000 7.853 0.000) 7.853 2.269 ( 0.000 5.702 0.000) 5.702 2.287 ( 0.000 5.391 0.000) 5.391 2.295 ( 0.000 7.343 0.000) 7.343 2.528 ( 0.000 13.588 0.000) 13.588 2.623 ( 0.000 8.271 0.000) 8.271 2.632 ( 0.000 7.947 0.000) 7.947 2.694 ( 0.000 1.071 0.000) 1.071 2.762 ( 0.000 3.492 0.000) 3.492 2.834 ( 0.000 16.155 0.000) 16.155 2.868 ( 0.000 2.432 0.000) 2.432 2.924 ( 0.000 2.104 0.000) 2.104 2.967 ( 0.000 3.433 0.000) 3.433 3.129 ( 0.000 8.410 0.000) 8.410 3.362 ( 0.000 29.764 0.000) 29.764 3.378 ( 0.000 -4.391 0.000) 4.391 3.379 ( 0.000 -2.116 0.000) 2.116 3.575 ( 0.000 2.096 0.000) 2.096 3.948 ( 0.000 -11.812 0.000) 11.812 3.953 ( 0.000 15.279 0.000) 15.279 3.971 ( 0.000 14.112 0.000) 14.112 4.069 ( 0.000 0.896 0.000) 0.896 4.103 ( 0.000 20.223 0.000) 20.223 4.126 ( 0.000 10.085 0.000) 10.085 4.149 ( 0.000 12.996 0.000) 12.996 4.163 ( 0.000 2.341 0.000) 2.341 4.433 ( 0.000 2.879 0.000) 2.879 4.442 ( 0.000 3.892 0.000) 3.892 4.450 ( 0.000 18.539 0.000) 18.539 4.569 ( 0.000 2.053 0.000) 2.053 4.592 ( 0.000 -5.211 0.000) 5.211 4.676 ( 0.000 5.995 0.000) 5.995 4.678 ( 0.000 -5.399 0.000) 5.399 4.686 ( 0.000 17.520 0.000) 17.520 5.455 ( 0.000 -3.558 0.000) 3.558 5.651 ( 0.000 -11.995 0.000) 11.995 5.652 ( 0.000 -10.467 0.000) 10.467 5.676 ( 0.000 -3.524 0.000) 3.524 6.185 ( 0.000 0.962 0.000) 0.962 6.307 ( 0.000 0.165 0.000) 0.165 6.406 ( 0.000 1.085 0.000) 1.085 6.409 ( 0.000 1.197 0.000) 1.197 6.515 ( 0.000 -0.272 0.000) 0.272 6.549 ( 0.000 -0.471 0.000) 0.471 6.625 ( 0.000 4.037 0.000) 4.037 6.627 ( 0.000 -2.342 0.000) 2.342 6.688 ( 0.000 1.022 0.000) 1.022 6.709 ( 0.000 1.918 0.000) 1.918 6.753 ( 0.000 7.740 0.000) 7.740 6.761 ( 0.000 0.764 0.000) 0.764 6.768 ( 0.000 5.008 0.000) 5.008 6.784 ( 0.000 2.286 0.000) 2.286 6.900 ( 0.000 2.190 0.000) 2.190 6.949 ( 0.000 2.207 0.000) 2.207 6.960 ( 0.000 1.090 0.000) 1.090 7.010 ( 0.000 7.540 0.000) 7.540 7.044 ( 0.000 -0.296 0.000) 0.296 7.183 ( 0.000 5.557 0.000) 5.557 7.192 ( 0.000 7.189 0.000) 7.189 7.194 ( 0.000 2.941 0.000) 2.941 7.356 ( 0.000 5.813 0.000) 5.813 7.488 ( 0.000 -1.007 0.000) 1.007 7.528 ( 0.000 4.432 0.000) 4.432 7.567 ( 0.000 1.167 0.000) 1.167 7.663 ( 0.000 -1.079 0.000) 1.079 7.778 ( 0.000 -4.175 0.000) 4.175 7.931 ( 0.000 -2.989 0.000) 2.989 7.958 ( 0.000 -8.315 0.000) 8.315 8.143 ( 0.000 -6.463 0.000) 6.463 8.143 ( 0.000 -4.090 0.000) 4.090 8.584 ( 0.000 -3.761 0.000) 3.761 8.664 ( 0.000 -11.533 0.000) 11.533 8.706 ( 0.000 -3.679 0.000) 3.679 9.059 ( 0.000 -13.384 0.000) 13.384 9.078 ( 0.000 -8.823 0.000) 8.823 9.107 ( 0.000 -5.950 0.000) 5.950 9.254 ( 0.000 -11.461 0.000) 11.461 9.343 ( 0.000 -8.589 0.000) 8.589 ======================= Grid point 16 (11/42) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 0.979 20.242 0.000) 20.266 1.793 ( 3.385 19.847 0.000) 20.133 2.026 ( -9.239 7.652 0.000) 11.996 2.036 ( 2.478 11.631 0.000) 11.892 2.076 ( 0.761 7.192 0.000) 7.232 2.078 ( 0.404 7.768 0.000) 7.778 2.110 ( -1.757 10.475 0.000) 10.621 2.149 ( -1.071 7.054 0.000) 7.135 2.304 ( 2.359 3.468 0.000) 4.194 2.415 ( 4.666 7.064 0.000) 8.466 2.492 ( -2.734 9.464 0.000) 9.851 2.558 ( -3.873 7.366 0.000) 8.322 2.629 ( -4.247 6.012 0.000) 7.361 2.727 ( 0.015 4.671 0.000) 4.671 2.768 ( -1.190 1.218 0.000) 1.703 2.793 ( -1.661 2.624 0.000) 3.105 2.861 ( -1.132 8.222 0.000) 8.299 2.878 ( 1.361 3.511 0.000) 3.765 2.955 ( -1.307 2.844 0.000) 3.131 3.058 ( -4.544 4.973 0.000) 6.737 3.396 ( 3.929 24.439 0.000) 24.753 3.450 ( 4.863 7.484 0.000) 8.926 3.474 ( 6.335 4.938 0.000) 8.032 3.563 ( -1.395 3.612 0.000) 3.872 3.917 ( -5.429 18.689 0.000) 19.462 3.921 ( -3.510 14.741 0.000) 15.153 3.973 ( 0.628 -6.248 0.000) 6.280 3.997 ( -1.723 15.476 0.000) 15.572 4.069 ( -0.777 2.733 0.000) 2.841 4.072 ( 0.096 -0.257 0.000) 0.274 4.256 ( 3.957 10.246 0.000) 10.983 4.258 ( 4.033 6.931 0.000) 8.019 4.415 ( -0.144 3.716 0.000) 3.719 4.453 ( 0.066 14.220 0.000) 14.220 4.485 ( 2.728 5.366 0.000) 6.020 4.526 ( -2.189 6.012 0.000) 6.398 4.592 ( -0.169 -0.303 0.000) 0.347 4.640 ( -2.804 14.909 0.000) 15.170 4.716 ( 1.833 -3.329 0.000) 3.800 4.717 ( 2.331 1.639 0.000) 2.850 5.497 ( 3.438 -4.934 0.000) 6.013 5.623 ( -2.389 -8.545 0.000) 8.873 5.652 ( 0.394 -9.682 0.000) 9.690 5.680 ( 0.077 -4.860 0.000) 4.861 6.212 ( 2.751 -0.651 0.000) 2.827 6.309 ( 0.304 -0.409 0.000) 0.510 6.413 ( -0.154 -0.052 0.000) 0.163 6.438 ( 2.161 0.722 0.000) 2.278 6.477 ( -2.747 -0.616 0.000) 2.815 6.528 ( -1.713 -0.807 0.000) 1.894 6.613 ( -1.208 -2.508 0.000) 2.784 6.628 ( -0.580 2.733 0.000) 2.794 6.664 ( -3.341 1.403 0.000) 3.624 6.682 ( -2.870 4.434 0.000) 5.282 6.748 ( 1.118 1.131 0.000) 1.590 6.761 ( 0.073 2.348 0.000) 2.349 6.788 ( 1.225 1.860 0.000) 2.227 6.811 ( 5.131 5.291 0.000) 7.370 6.862 ( -2.087 3.117 0.000) 3.751 6.939 ( -0.805 2.398 0.000) 2.530 7.011 ( 3.692 4.420 0.000) 5.759 7.048 ( 2.443 5.761 0.000) 6.258 7.074 ( 1.810 0.337 0.000) 1.841 7.146 ( -1.318 5.717 0.000) 5.867 7.181 ( -0.769 3.102 0.000) 3.196 7.227 ( 0.178 8.087 0.000) 8.089 7.370 ( 1.565 5.956 0.000) 6.159 7.460 ( -4.630 -0.583 0.000) 4.667 7.514 ( -0.471 1.817 0.000) 1.877 7.551 ( 2.262 0.261 0.000) 2.277 7.699 ( 1.298 -1.288 0.000) 1.828 7.814 ( 1.133 -1.334 0.000) 1.750 7.917 ( -2.407 -7.739 0.000) 8.105 7.920 ( -0.461 -2.627 0.000) 2.667 8.141 ( -0.075 -4.002 0.000) 4.003 8.147 ( 0.142 -6.084 0.000) 6.085 8.574 ( -0.099 -5.147 0.000) 5.148 8.642 ( -2.059 -10.776 0.000) 10.971 8.790 ( 6.791 -5.311 0.000) 8.621 9.017 ( -3.145 -11.834 0.000) 12.244 9.066 ( -0.763 -7.948 0.000) 7.984 9.108 ( -0.800 -6.847 0.000) 6.893 9.250 ( -0.351 -10.972 0.000) 10.978 9.298 ( -3.446 -7.890 0.000) 8.610 ======================= Grid point 17 (12/42) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( -8.031 13.947 0.000) 16.094 1.775 ( 8.031 13.947 0.000) 16.094 1.925 ( -5.612 17.654 0.000) 18.525 1.925 ( 5.612 17.654 0.000) 18.525 2.104 ( -0.868 8.794 0.000) 8.836 2.104 ( 0.868 8.794 0.000) 8.836 2.162 ( -1.113 4.960 0.000) 5.084 2.162 ( 1.113 4.960 0.000) 5.084 2.388 ( -5.849 6.421 0.000) 8.686 2.388 ( 5.849 6.421 0.000) 8.686 2.472 ( -2.664 7.048 0.000) 7.534 2.472 ( 2.664 7.048 0.000) 7.534 2.636 ( -6.239 2.521 0.000) 6.729 2.636 ( 6.239 2.521 0.000) 6.729 2.761 ( -0.992 2.830 0.000) 2.999 2.761 ( 0.992 2.830 0.000) 2.999 2.893 ( -2.802 4.106 0.000) 4.971 2.893 ( 2.802 4.106 0.000) 4.971 2.972 ( -4.055 3.841 0.000) 5.586 2.972 ( 4.055 3.841 0.000) 5.586 3.501 ( -4.823 13.254 0.000) 14.104 3.501 ( 4.823 13.254 0.000) 14.104 3.532 ( -1.865 13.363 0.000) 13.493 3.532 ( 1.865 13.363 0.000) 13.493 3.850 ( -1.336 19.705 0.000) 19.750 3.850 ( 1.336 19.705 0.000) 19.750 3.985 ( -0.452 -0.552 0.000) 0.713 3.985 ( 0.452 -0.552 0.000) 0.713 4.073 ( -0.224 2.583 0.000) 2.593 4.073 ( 0.224 2.583 0.000) 2.593 4.296 ( -0.178 6.956 0.000) 6.958 4.296 ( 0.178 6.956 0.000) 6.958 4.434 ( -1.648 4.301 0.000) 4.606 4.434 ( 1.648 4.301 0.000) 4.606 4.519 ( -0.317 12.212 0.000) 12.216 4.519 ( 0.317 12.212 0.000) 12.216 4.591 ( -0.809 8.978 0.000) 9.015 4.591 ( 0.809 8.978 0.000) 9.015 4.741 ( -0.156 -3.377 0.000) 3.381 4.741 ( 0.156 -3.377 0.000) 3.381 5.567 ( -3.006 -6.723 0.000) 7.364 5.567 ( 3.006 -6.723 0.000) 7.364 5.670 ( -1.009 -6.591 0.000) 6.668 5.670 ( 1.009 -6.591 0.000) 6.668 6.290 ( -3.536 -1.195 0.000) 3.733 6.290 ( 3.536 -1.195 0.000) 3.733 6.402 ( -1.593 -2.258 0.000) 2.763 6.402 ( 1.593 -2.258 0.000) 2.763 6.523 ( -2.783 0.966 0.000) 2.946 6.523 ( 2.783 0.966 0.000) 2.946 6.565 ( -1.442 -0.550 0.000) 1.543 6.565 ( 1.442 -0.550 0.000) 1.543 6.651 ( -0.311 2.812 0.000) 2.829 6.651 ( 0.311 2.812 0.000) 2.829 6.762 ( -0.279 1.444 0.000) 1.471 6.762 ( 0.279 1.444 0.000) 1.471 6.815 ( -1.523 2.916 0.000) 3.289 6.815 ( 1.523 2.916 0.000) 3.289 6.927 ( -2.161 3.281 0.000) 3.928 6.927 ( 2.161 3.281 0.000) 3.928 7.072 ( -1.950 4.542 0.000) 4.943 7.072 ( 1.950 4.542 0.000) 4.943 7.100 ( -3.114 3.464 0.000) 4.658 7.100 ( 3.114 3.464 0.000) 4.658 7.192 ( -2.061 5.394 0.000) 5.774 7.192 ( 2.061 5.394 0.000) 5.774 7.403 ( -1.123 4.895 0.000) 5.023 7.403 ( 1.123 4.895 0.000) 5.023 7.543 ( -2.988 -0.455 0.000) 3.022 7.543 ( 2.988 -0.455 0.000) 3.022 7.754 ( -4.636 -2.030 0.000) 5.061 7.754 ( 4.636 -2.030 0.000) 5.061 7.915 ( -0.579 -3.539 0.000) 3.586 7.915 ( 0.579 -3.539 0.000) 3.586 8.144 ( -0.320 -4.617 0.000) 4.628 8.144 ( 0.320 -4.617 0.000) 4.628 8.594 ( -2.010 -8.417 0.000) 8.654 8.594 ( 2.010 -8.417 0.000) 8.654 8.932 ( -5.750 -9.972 0.000) 11.511 8.932 ( 5.750 -9.972 0.000) 11.511 9.071 ( -1.647 -5.407 0.000) 5.652 9.071 ( 1.647 -5.407 0.000) 5.652 9.249 ( -0.789 -9.493 0.000) 9.525 9.249 ( 0.789 -9.493 0.000) 9.525 ======================= Grid point 20 (13/42) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( 0.000 14.622 0.000) 14.622 2.129 ( 0.000 13.827 0.000) 13.827 2.158 ( 0.000 5.459 0.000) 5.459 2.159 ( 0.000 7.901 0.000) 7.901 2.200 ( 0.000 6.660 0.000) 6.660 2.252 ( 0.000 6.884 0.000) 6.884 2.359 ( 0.000 8.355 0.000) 8.355 2.392 ( 0.000 4.372 0.000) 4.372 2.392 ( 0.000 5.579 0.000) 5.579 2.467 ( 0.000 8.655 0.000) 8.655 2.717 ( 0.000 1.777 0.000) 1.777 2.732 ( 0.000 1.421 0.000) 1.421 2.804 ( 0.000 10.412 0.000) 10.412 2.806 ( 0.000 7.606 0.000) 7.606 2.855 ( 0.000 7.564 0.000) 7.564 2.911 ( 0.000 4.160 0.000) 4.160 2.935 ( 0.000 -1.289 0.000) 1.289 3.038 ( 0.000 6.100 0.000) 6.100 3.049 ( 0.000 5.730 0.000) 5.730 3.217 ( 0.000 0.934 0.000) 0.934 3.252 ( 0.000 -8.026 0.000) 8.026 3.294 ( 0.000 -2.656 0.000) 2.656 3.582 ( 0.000 -14.192 0.000) 14.192 3.617 ( 0.000 1.778 0.000) 1.778 3.869 ( 0.000 -9.862 0.000) 9.862 3.930 ( 0.000 -7.265 0.000) 7.265 4.031 ( 0.000 5.638 0.000) 5.638 4.096 ( 0.000 -4.526 0.000) 4.526 4.188 ( 0.000 18.138 0.000) 18.138 4.378 ( 0.000 5.878 0.000) 5.878 4.475 ( 0.000 10.447 0.000) 10.447 4.493 ( 0.000 -3.510 0.000) 3.510 4.511 ( 0.000 4.911 0.000) 4.911 4.516 ( 0.000 -1.645 0.000) 1.645 4.588 ( 0.000 19.318 0.000) 19.318 4.602 ( 0.000 10.302 0.000) 10.302 4.774 ( 0.000 15.339 0.000) 15.339 4.921 ( 0.000 13.962 0.000) 13.962 4.927 ( 0.000 19.961 0.000) 19.961 5.076 ( 0.000 17.837 0.000) 17.837 5.402 ( 0.000 -10.884 0.000) 10.884 5.406 ( 0.000 -0.666 0.000) 0.666 5.437 ( 0.000 -8.751 0.000) 8.751 5.578 ( 0.000 -5.442 0.000) 5.442 6.230 ( 0.000 3.504 0.000) 3.504 6.337 ( 0.000 3.028 0.000) 3.028 6.427 ( 0.000 0.951 0.000) 0.951 6.429 ( 0.000 1.006 0.000) 1.006 6.508 ( 0.000 -0.101 0.000) 0.101 6.560 ( 0.000 1.527 0.000) 1.527 6.561 ( 0.000 -3.365 0.000) 3.365 6.689 ( 0.000 -2.610 0.000) 2.610 6.709 ( 0.000 1.282 0.000) 1.282 6.716 ( 0.000 3.630 0.000) 3.630 6.767 ( 0.000 -0.719 0.000) 0.719 6.831 ( 0.000 1.493 0.000) 1.493 6.834 ( 0.000 3.005 0.000) 3.005 6.900 ( 0.000 5.990 0.000) 5.990 6.902 ( 0.000 -0.058 0.000) 0.058 6.974 ( 0.000 1.464 0.000) 1.464 7.023 ( 0.000 3.048 0.000) 3.048 7.042 ( 0.000 -0.046 0.000) 0.046 7.109 ( 0.000 2.079 0.000) 2.079 7.232 ( 0.000 -0.108 0.000) 0.108 7.234 ( 0.000 1.510 0.000) 1.510 7.317 ( 0.000 4.737 0.000) 4.737 7.407 ( 0.000 -1.017 0.000) 1.017 7.496 ( 0.000 0.981 0.000) 0.981 7.592 ( 0.000 1.483 0.000) 1.483 7.632 ( 0.000 5.042 0.000) 5.042 7.637 ( 0.000 -1.323 0.000) 1.323 7.669 ( 0.000 -3.654 0.000) 3.654 7.818 ( 0.000 -4.947 0.000) 4.947 7.901 ( 0.000 -0.651 0.000) 0.651 8.052 ( 0.000 -3.560 0.000) 3.560 8.068 ( 0.000 -3.210 0.000) 3.210 8.441 ( 0.000 -9.744 0.000) 9.744 8.491 ( 0.000 -5.237 0.000) 5.237 8.613 ( 0.000 -5.904 0.000) 5.904 8.767 ( 0.000 -14.603 0.000) 14.603 8.921 ( 0.000 -6.225 0.000) 6.225 8.988 ( 0.000 -5.453 0.000) 5.453 9.031 ( 0.000 -9.683 0.000) 9.683 9.146 ( 0.000 -9.831 0.000) 9.831 ======================= Grid point 21 (14/42) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( -1.438 14.197 0.000) 14.270 2.110 ( -1.954 10.007 0.000) 10.196 2.188 ( 2.038 7.712 0.000) 7.977 2.220 ( 2.911 5.939 0.000) 6.614 2.226 ( 3.400 7.467 0.000) 8.205 2.240 ( -0.767 8.587 0.000) 8.621 2.305 ( -3.131 7.531 0.000) 8.156 2.320 ( -2.755 9.150 0.000) 9.556 2.394 ( -0.367 4.864 0.000) 4.878 2.562 ( 5.821 6.544 0.000) 8.759 2.646 ( -9.059 1.132 0.000) 9.130 2.684 ( -2.202 6.727 0.000) 7.078 2.770 ( -4.501 8.122 0.000) 9.285 2.794 ( -1.793 3.082 0.000) 3.566 2.803 ( -2.107 0.941 0.000) 2.308 2.836 ( -4.893 4.015 0.000) 6.329 2.937 ( 4.544 3.579 0.000) 5.784 3.028 ( -0.667 8.151 0.000) 8.179 3.050 ( -0.535 7.424 0.000) 7.444 3.131 ( -4.006 3.020 0.000) 5.017 3.421 ( 6.540 -2.272 0.000) 6.923 3.431 ( 11.035 -5.892 0.000) 12.509 3.606 ( -0.668 -0.653 0.000) 0.934 3.610 ( 2.268 -12.615 0.000) 12.817 3.874 ( -0.062 -9.218 0.000) 9.218 3.886 ( -3.286 -7.854 0.000) 8.513 4.057 ( 1.928 -0.769 0.000) 2.076 4.103 ( 0.286 -4.697 0.000) 4.706 4.226 ( 3.529 23.443 0.000) 23.707 4.361 ( -1.559 10.017 0.000) 10.137 4.478 ( -0.367 -0.826 0.000) 0.904 4.478 ( -0.142 10.613 0.000) 10.614 4.502 ( -0.635 5.382 0.000) 5.420 4.507 ( -1.958 2.028 0.000) 2.819 4.594 ( 0.893 11.008 0.000) 11.044 4.603 ( 0.053 5.365 0.000) 5.366 4.815 ( 3.364 15.424 0.000) 15.787 4.898 ( -0.187 16.266 0.000) 16.267 4.951 ( 0.314 16.583 0.000) 16.586 5.041 ( -3.087 17.675 0.000) 17.942 5.422 ( 2.054 -3.566 0.000) 4.115 5.442 ( 0.566 -6.607 0.000) 6.631 5.468 ( 4.645 -4.914 0.000) 6.762 5.588 ( 0.313 -4.220 0.000) 4.231 6.226 ( 0.472 2.095 0.000) 2.148 6.318 ( -1.090 1.588 0.000) 1.926 6.414 ( -2.869 0.346 0.000) 2.890 6.442 ( -2.903 0.252 0.000) 2.914 6.460 ( 0.177 -0.821 0.000) 0.840 6.514 ( -1.897 -0.245 0.000) 1.913 6.551 ( -1.062 -2.952 0.000) 3.138 6.641 ( -4.384 -1.983 0.000) 4.811 6.704 ( -0.343 2.611 0.000) 2.633 6.730 ( 1.296 1.333 0.000) 1.860 6.777 ( 0.219 -0.450 0.000) 0.501 6.791 ( -3.388 1.915 0.000) 3.892 6.841 ( 1.388 3.477 0.000) 3.743 6.911 ( 3.704 4.614 0.000) 5.916 6.920 ( -0.421 2.587 0.000) 2.622 6.988 ( 0.978 2.978 0.000) 3.135 7.069 ( 2.714 -0.496 0.000) 2.759 7.070 ( 3.131 1.759 0.000) 3.591 7.150 ( 3.252 2.816 0.000) 4.302 7.214 ( -1.086 0.897 0.000) 1.408 7.233 ( -0.998 2.204 0.000) 2.420 7.342 ( -0.516 3.266 0.000) 3.307 7.422 ( 1.981 -0.820 0.000) 2.144 7.467 ( -2.451 1.324 0.000) 2.785 7.554 ( 1.518 0.147 0.000) 1.525 7.560 ( -3.514 2.168 0.000) 4.129 7.644 ( -1.879 -3.223 0.000) 3.731 7.755 ( 1.065 -2.842 0.000) 3.035 7.797 ( 1.088 -3.191 0.000) 3.372 7.899 ( -0.237 -0.448 0.000) 0.507 8.056 ( 0.311 -3.506 0.000) 3.520 8.067 ( -0.119 -3.213 0.000) 3.216 8.442 ( 0.117 -8.405 0.000) 8.405 8.479 ( -1.198 -4.631 0.000) 4.783 8.645 ( 2.749 -8.427 0.000) 8.864 8.748 ( -1.691 -13.608 0.000) 13.712 8.928 ( 0.926 -5.535 0.000) 5.612 8.977 ( -0.798 -5.641 0.000) 5.697 9.038 ( 0.769 -9.090 0.000) 9.123 9.122 ( -2.255 -8.829 0.000) 9.113 ======================= Grid point 22 (15/42) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.051 ( -2.436 11.661 0.000) 11.913 2.051 ( 2.436 11.661 0.000) 11.913 2.223 ( -1.226 8.358 0.000) 8.448 2.223 ( 1.226 8.358 0.000) 8.448 2.261 ( -2.624 8.688 0.000) 9.076 2.261 ( 2.624 8.688 0.000) 9.076 2.293 ( -0.012 7.655 0.000) 7.655 2.293 ( 0.012 7.655 0.000) 7.655 2.446 ( -7.735 1.422 0.000) 7.864 2.446 ( 7.735 1.422 0.000) 7.864 2.671 ( -1.225 2.835 0.000) 3.088 2.671 ( 1.225 2.835 0.000) 3.088 2.703 ( -2.400 11.966 0.000) 12.204 2.703 ( 2.400 11.966 0.000) 12.204 2.794 ( -0.508 -0.004 0.000) 0.508 2.794 ( 0.508 -0.004 0.000) 0.508 3.027 ( -0.775 8.441 0.000) 8.477 3.027 ( 0.775 8.441 0.000) 8.477 3.047 ( -3.208 4.164 0.000) 5.256 3.047 ( 3.208 4.164 0.000) 5.256 3.518 ( -2.436 -1.867 0.000) 3.069 3.518 ( 2.436 -1.867 0.000) 3.069 3.635 ( -1.382 -8.117 0.000) 8.234 3.635 ( 1.382 -8.117 0.000) 8.234 3.852 ( -0.978 -8.800 0.000) 8.854 3.852 ( 0.978 -8.800 0.000) 8.854 4.093 ( -1.318 -4.855 0.000) 5.031 4.093 ( 1.318 -4.855 0.000) 5.031 4.309 ( -3.637 21.358 0.000) 21.665 4.309 ( 3.637 21.358 0.000) 21.665 4.471 ( -0.270 6.422 0.000) 6.428 4.471 ( 0.270 6.422 0.000) 6.428 4.487 ( -0.692 2.726 0.000) 2.812 4.487 ( 0.692 2.726 0.000) 2.812 4.606 ( -0.019 3.699 0.000) 3.699 4.606 ( 0.019 3.699 0.000) 3.699 4.881 ( -2.377 14.670 0.000) 14.861 4.881 ( 2.377 14.670 0.000) 14.861 4.973 ( -2.685 17.662 0.000) 17.865 4.973 ( 2.685 17.662 0.000) 17.865 5.451 ( -0.267 -3.219 0.000) 3.230 5.451 ( 0.267 -3.219 0.000) 3.230 5.560 ( -3.336 -3.137 0.000) 4.580 5.560 ( 3.336 -3.137 0.000) 4.580 6.281 ( -4.385 0.592 0.000) 4.425 6.281 ( 4.385 0.592 0.000) 4.425 6.356 ( -2.127 -1.730 0.000) 2.742 6.356 ( 2.127 -1.730 0.000) 2.742 6.508 ( -2.300 -1.374 0.000) 2.680 6.508 ( 2.300 -1.374 0.000) 2.680 6.549 ( -3.518 -0.914 0.000) 3.635 6.549 ( 3.518 -0.914 0.000) 3.635 6.717 ( -1.650 2.787 0.000) 3.239 6.717 ( 1.650 2.787 0.000) 3.239 6.770 ( -0.768 0.143 0.000) 0.781 6.770 ( 0.768 0.143 0.000) 0.781 6.878 ( -2.055 3.035 0.000) 3.665 6.878 ( 2.055 3.035 0.000) 3.665 7.009 ( -1.432 4.704 0.000) 4.917 7.009 ( 1.432 4.704 0.000) 4.917 7.097 ( -0.158 -0.296 0.000) 0.336 7.097 ( 0.158 -0.296 0.000) 0.336 7.185 ( -2.188 2.637 0.000) 3.426 7.185 ( 2.188 2.637 0.000) 3.426 7.263 ( -4.315 1.945 0.000) 4.733 7.263 ( 4.315 1.945 0.000) 4.733 7.486 ( -1.208 3.049 0.000) 3.280 7.486 ( 1.208 3.049 0.000) 3.280 7.514 ( -3.924 -2.259 0.000) 4.527 7.514 ( 3.924 -2.259 0.000) 4.527 7.678 ( -5.012 -3.814 0.000) 6.298 7.678 ( 5.012 -3.814 0.000) 6.298 7.873 ( -2.824 -1.471 0.000) 3.184 7.873 ( 2.824 -1.471 0.000) 3.184 8.063 ( -0.307 -3.332 0.000) 3.346 8.063 ( 0.307 -3.332 0.000) 3.346 8.452 ( -1.009 -5.685 0.000) 5.774 8.452 ( 1.009 -5.685 0.000) 5.774 8.703 ( -2.548 -11.591 0.000) 11.868 8.703 ( 2.548 -11.591 0.000) 11.868 8.956 ( -1.360 -5.480 0.000) 5.647 8.956 ( 1.360 -5.480 0.000) 5.647 9.069 ( -2.319 -8.007 0.000) 8.336 9.069 ( 2.319 -8.007 0.000) 8.336 ======================= Grid point 25 (16/42) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.263 ( 0.000 4.592 0.000) 4.592 2.277 ( 0.000 5.176 0.000) 5.176 2.283 ( 0.000 4.016 0.000) 4.016 2.335 ( 0.000 5.881 0.000) 5.881 2.365 ( 0.000 8.905 0.000) 8.905 2.371 ( 0.000 4.146 0.000) 4.146 2.456 ( 0.000 1.570 0.000) 1.570 2.475 ( 0.000 2.169 0.000) 2.169 2.513 ( 0.000 6.036 0.000) 6.036 2.625 ( 0.000 6.096 0.000) 6.096 2.753 ( 0.000 -0.036 0.000) 0.036 2.758 ( 0.000 1.473 0.000) 1.473 2.873 ( 0.000 -3.467 0.000) 3.467 2.897 ( 0.000 3.493 0.000) 3.493 2.917 ( 0.000 1.715 0.000) 1.715 3.021 ( 0.000 6.562 0.000) 6.562 3.066 ( 0.000 -2.707 0.000) 2.707 3.067 ( 0.000 5.137 0.000) 5.137 3.145 ( 0.000 4.222 0.000) 4.222 3.187 ( 0.000 -3.553 0.000) 3.553 3.277 ( 0.000 -11.182 0.000) 11.182 3.284 ( 0.000 11.574 0.000) 11.574 3.351 ( 0.000 9.765 0.000) 9.765 3.634 ( 0.000 -12.507 0.000) 12.507 3.653 ( 0.000 2.128 0.000) 2.128 3.754 ( 0.000 -9.562 0.000) 9.562 3.885 ( 0.000 -10.709 0.000) 10.709 3.923 ( 0.000 -9.878 0.000) 9.878 4.441 ( 0.000 -1.176 0.000) 1.176 4.443 ( 0.000 1.768 0.000) 1.768 4.474 ( 0.000 -2.175 0.000) 2.175 4.541 ( 0.000 0.211 0.000) 0.211 4.640 ( 0.000 3.196 0.000) 3.196 4.723 ( 0.000 20.871 0.000) 20.871 4.741 ( 0.000 2.053 0.000) 2.053 4.841 ( 0.000 6.123 0.000) 6.123 5.107 ( 0.000 13.713 0.000) 13.713 5.122 ( 0.000 2.925 0.000) 2.925 5.240 ( 0.000 8.388 0.000) 8.388 5.295 ( 0.000 3.778 0.000) 3.778 5.344 ( 0.000 5.754 0.000) 5.754 5.368 ( 0.000 2.780 0.000) 2.780 5.423 ( 0.000 1.168 0.000) 1.168 5.488 ( 0.000 -1.957 0.000) 1.957 6.325 ( 0.000 5.033 0.000) 5.033 6.428 ( 0.000 4.361 0.000) 4.361 6.440 ( 0.000 -0.371 0.000) 0.371 6.442 ( 0.000 0.460 0.000) 0.460 6.513 ( 0.000 -0.080 0.000) 0.080 6.528 ( 0.000 2.207 0.000) 2.207 6.599 ( 0.000 1.476 0.000) 1.476 6.631 ( 0.000 -2.614 0.000) 2.614 6.745 ( 0.000 2.157 0.000) 2.157 6.746 ( 0.000 -0.778 0.000) 0.778 6.749 ( 0.000 -0.018 0.000) 0.018 6.834 ( 0.000 -1.133 0.000) 1.133 6.919 ( 0.000 4.538 0.000) 4.538 6.926 ( 0.000 2.351 0.000) 2.351 6.991 ( 0.000 2.376 0.000) 2.376 7.029 ( 0.000 1.701 0.000) 1.701 7.036 ( 0.000 1.406 0.000) 1.406 7.069 ( 0.000 1.285 0.000) 1.285 7.105 ( 0.000 -1.786 0.000) 1.786 7.203 ( 0.000 -2.506 0.000) 2.506 7.261 ( 0.000 1.200 0.000) 1.200 7.349 ( 0.000 -3.262 0.000) 3.262 7.394 ( 0.000 3.154 0.000) 3.154 7.500 ( 0.000 -0.932 0.000) 0.932 7.618 ( 0.000 -0.254 0.000) 0.254 7.625 ( 0.000 1.101 0.000) 1.101 7.651 ( 0.000 0.936 0.000) 0.936 7.713 ( 0.000 0.427 0.000) 0.427 7.768 ( 0.000 2.194 0.000) 2.194 7.898 ( 0.000 0.969 0.000) 0.969 7.970 ( 0.000 -4.497 0.000) 4.497 8.006 ( 0.000 -2.842 0.000) 2.842 8.276 ( 0.000 -5.379 0.000) 5.379 8.384 ( 0.000 -4.220 0.000) 4.220 8.465 ( 0.000 -7.372 0.000) 7.372 8.468 ( 0.000 -13.373 0.000) 13.373 8.821 ( 0.000 -3.256 0.000) 3.256 8.866 ( 0.000 -5.862 0.000) 5.862 8.891 ( 0.000 -3.430 0.000) 3.430 8.961 ( 0.000 -7.315 0.000) 7.315 ======================= Grid point 26 (17/42) ======================= q-point: ( 0.25 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( -1.485 6.024 0.000) 6.204 2.250 ( -1.221 4.788 0.000) 4.942 2.307 ( 1.175 2.455 0.000) 2.721 2.325 ( -0.705 3.884 0.000) 3.947 2.373 ( 0.760 4.550 0.000) 4.613 2.389 ( 2.062 7.609 0.000) 7.883 2.434 ( -0.621 3.525 0.000) 3.579 2.470 ( -0.612 2.865 0.000) 2.930 2.493 ( -1.712 6.843 0.000) 7.054 2.637 ( -3.771 2.425 0.000) 4.484 2.729 ( -1.060 -0.518 0.000) 1.179 2.739 ( -1.190 7.030 0.000) 7.130 2.769 ( -1.486 -2.688 0.000) 3.071 2.849 ( -4.774 2.396 0.000) 5.341 2.934 ( 1.146 5.916 0.000) 6.026 3.009 ( -1.103 10.195 0.000) 10.255 3.033 ( 2.682 4.874 0.000) 5.564 3.158 ( 0.507 4.727 0.000) 4.755 3.206 ( -0.627 -5.013 0.000) 5.052 3.240 ( 5.640 3.568 0.000) 6.674 3.316 ( 6.102 2.172 0.000) 6.477 3.363 ( 1.517 5.074 0.000) 5.296 3.381 ( 7.678 -6.184 0.000) 9.859 3.561 ( -6.962 -2.699 0.000) 7.467 3.631 ( -0.486 -12.806 0.000) 12.815 3.727 ( -3.646 -6.663 0.000) 7.596 3.897 ( 0.748 -11.020 0.000) 11.046 3.913 ( -0.421 -11.824 0.000) 11.832 4.441 ( -0.057 1.351 0.000) 1.352 4.446 ( 0.574 -1.311 0.000) 1.431 4.468 ( -0.544 -1.704 0.000) 1.789 4.520 ( -1.856 -0.763 0.000) 2.007 4.666 ( 2.459 4.096 0.000) 4.777 4.730 ( 0.573 17.221 0.000) 17.231 4.748 ( 0.311 4.311 0.000) 4.322 4.803 ( -3.100 6.120 0.000) 6.860 5.123 ( 0.288 5.176 0.000) 5.184 5.128 ( 1.204 13.215 0.000) 13.269 5.212 ( 0.184 8.043 0.000) 8.045 5.303 ( -2.646 6.863 0.000) 7.355 5.403 ( 6.118 4.301 0.000) 7.479 5.421 ( 3.541 3.878 0.000) 5.251 5.478 ( 4.616 2.044 0.000) 5.048 5.524 ( 2.935 -1.688 0.000) 3.385 6.294 ( -1.815 4.085 0.000) 4.470 6.379 ( -3.799 3.815 0.000) 5.384 6.423 ( -3.977 -1.856 0.000) 4.389 6.426 ( -3.367 0.634 0.000) 3.426 6.480 ( -1.041 2.416 0.000) 2.631 6.502 ( -0.347 -1.246 0.000) 1.294 6.520 ( -3.965 0.335 0.000) 3.979 6.592 ( -3.204 -2.424 0.000) 4.018 6.737 ( -0.195 0.788 0.000) 0.811 6.761 ( 1.029 1.590 0.000) 1.894 6.762 ( 0.868 -0.791 0.000) 1.175 6.808 ( -2.400 -0.202 0.000) 2.408 6.925 ( 0.630 4.209 0.000) 4.256 6.976 ( 0.857 2.880 0.000) 3.005 7.001 ( 3.586 3.730 0.000) 5.174 7.040 ( 1.195 -0.434 0.000) 1.271 7.084 ( 0.822 -0.196 0.000) 0.845 7.085 ( 3.874 4.141 0.000) 5.671 7.158 ( 5.335 -1.698 0.000) 5.599 7.240 ( 1.236 -1.335 0.000) 1.819 7.241 ( -1.739 1.825 0.000) 2.521 7.368 ( 1.936 -3.552 0.000) 4.045 7.388 ( -2.577 1.939 0.000) 3.225 7.489 ( -0.842 -0.227 0.000) 0.872 7.557 ( -0.416 0.137 0.000) 0.438 7.588 ( -5.022 -2.012 0.000) 5.410 7.601 ( -3.283 2.006 0.000) 3.848 7.698 ( -2.748 -2.587 0.000) 3.774 7.804 ( 3.130 2.950 0.000) 4.302 7.896 ( -0.601 0.754 0.000) 0.964 7.978 ( 0.725 -4.105 0.000) 4.168 8.003 ( -0.257 -3.017 0.000) 3.028 8.303 ( 2.255 -4.378 0.000) 4.925 8.383 ( -0.524 -3.918 0.000) 3.953 8.464 ( 0.174 -8.034 0.000) 8.036 8.473 ( 0.298 -12.012 0.000) 12.016 8.835 ( 1.195 -3.203 0.000) 3.418 8.881 ( -0.796 -3.252 0.000) 3.348 8.882 ( 1.446 -5.726 0.000) 5.906 8.952 ( -0.962 -6.859 0.000) 6.926 ======================= Grid point 27 (18/42) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.231 ( -0.080 5.794 0.000) 5.795 2.231 ( 0.080 5.794 0.000) 5.795 2.319 ( -0.019 2.011 0.000) 2.011 2.319 ( 0.019 2.011 0.000) 2.011 2.405 ( -1.657 4.976 0.000) 5.245 2.405 ( 1.657 4.976 0.000) 5.245 2.446 ( -1.423 3.515 0.000) 3.792 2.446 ( 1.423 3.515 0.000) 3.792 2.509 ( -5.102 6.314 0.000) 8.117 2.509 ( 5.102 6.314 0.000) 8.117 2.728 ( -0.601 -0.114 0.000) 0.612 2.728 ( 0.601 -0.114 0.000) 0.612 2.783 ( -1.409 3.302 0.000) 3.590 2.783 ( 1.409 3.302 0.000) 3.590 2.971 ( -2.503 12.266 0.000) 12.519 2.971 ( 2.503 12.266 0.000) 12.519 3.111 ( -4.055 1.619 0.000) 4.366 3.111 ( 4.055 1.619 0.000) 4.366 3.243 ( -2.487 9.032 0.000) 9.368 3.243 ( 2.487 9.032 0.000) 9.368 3.425 ( -5.060 -4.213 0.000) 6.584 3.425 ( 5.060 -4.213 0.000) 6.584 3.464 ( -2.690 -6.255 0.000) 6.809 3.464 ( 2.690 -6.255 0.000) 6.809 3.636 ( -3.049 -10.372 0.000) 10.811 3.636 ( 3.049 -10.372 0.000) 10.811 3.907 ( -0.286 -11.893 0.000) 11.896 3.907 ( 0.286 -11.893 0.000) 11.896 4.446 ( -0.543 -0.252 0.000) 0.599 4.446 ( 0.543 -0.252 0.000) 0.599 4.479 ( -1.774 -1.037 0.000) 2.055 4.479 ( 1.774 -1.037 0.000) 2.055 4.727 ( -2.643 5.278 0.000) 5.902 4.727 ( 2.643 5.278 0.000) 5.902 4.749 ( -0.289 9.873 0.000) 9.877 4.749 ( 0.289 9.873 0.000) 9.877 5.134 ( -0.482 9.834 0.000) 9.846 5.134 ( 0.482 9.834 0.000) 9.846 5.246 ( -2.602 8.204 0.000) 8.607 5.246 ( 2.602 8.204 0.000) 8.607 5.473 ( -0.130 4.646 0.000) 4.647 5.473 ( 0.130 4.646 0.000) 4.647 5.555 ( -1.298 1.370 0.000) 1.888 5.555 ( 1.298 1.370 0.000) 1.888 6.310 ( -4.162 1.836 0.000) 4.549 6.310 ( 4.162 1.836 0.000) 4.549 6.341 ( -1.250 0.168 0.000) 1.261 6.341 ( 1.250 0.168 0.000) 1.261 6.488 ( -0.725 -0.286 0.000) 0.780 6.488 ( 0.725 -0.286 0.000) 0.780 6.527 ( -2.557 -1.196 0.000) 2.823 6.527 ( 2.557 -1.196 0.000) 2.823 6.755 ( -1.946 1.064 0.000) 2.217 6.755 ( 1.946 1.064 0.000) 2.217 6.773 ( -0.105 0.064 0.000) 0.123 6.773 ( 0.105 0.064 0.000) 0.123 6.946 ( -1.484 3.538 0.000) 3.836 6.946 ( 1.484 3.538 0.000) 3.836 7.073 ( -1.139 -1.743 0.000) 2.082 7.073 ( 1.139 -1.743 0.000) 2.082 7.127 ( -2.591 6.190 0.000) 6.710 7.127 ( 2.591 6.190 0.000) 6.710 7.213 ( -1.125 0.649 0.000) 1.299 7.213 ( 1.125 0.649 0.000) 1.299 7.279 ( -5.516 -0.079 0.000) 5.517 7.279 ( 5.516 -0.079 0.000) 5.517 7.443 ( -5.422 -4.673 0.000) 7.158 7.443 ( 5.422 -4.673 0.000) 7.158 7.538 ( -2.425 2.048 0.000) 3.175 7.538 ( 2.425 2.048 0.000) 3.175 7.616 ( -4.505 -2.223 0.000) 5.023 7.616 ( 4.505 -2.223 0.000) 5.023 7.865 ( -2.402 1.175 0.000) 2.674 7.865 ( 2.402 1.175 0.000) 2.674 7.994 ( -0.656 -3.463 0.000) 3.525 7.994 ( 0.656 -3.463 0.000) 3.525 8.353 ( -2.198 -3.505 0.000) 4.137 8.353 ( 2.198 -3.505 0.000) 4.137 8.473 ( -0.366 -9.754 0.000) 9.761 8.473 ( 0.366 -9.754 0.000) 9.761 8.861 ( -1.156 -3.201 0.000) 3.404 8.861 ( 1.156 -3.201 0.000) 3.404 8.920 ( -1.981 -5.937 0.000) 6.259 8.920 ( 1.981 -5.937 0.000) 6.259 ======================= Grid point 30 (19/42) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( 0.000 -0.000 0.000) 0.000 2.326 ( 0.000 0.000 0.000) 0.000 2.346 ( 0.000 -2.970 0.000) 2.970 2.346 ( 0.000 2.970 0.000) 2.970 2.450 ( 0.000 -2.355 0.000) 2.355 2.450 ( 0.000 2.355 0.000) 2.355 2.485 ( 0.000 -1.581 0.000) 1.581 2.485 ( 0.000 1.581 0.000) 1.581 2.655 ( 0.000 -8.193 0.000) 8.193 2.655 ( 0.000 8.193 0.000) 8.193 2.735 ( 0.000 -4.439 0.000) 4.439 2.735 ( 0.000 4.439 0.000) 4.439 2.861 ( 0.000 -3.308 0.000) 3.308 2.861 ( 0.000 3.308 0.000) 3.308 3.012 ( 0.000 -7.532 0.000) 7.532 3.012 ( 0.000 7.532 0.000) 7.532 3.091 ( 0.000 -0.497 0.000) 0.497 3.091 ( 0.000 0.497 0.000) 0.497 3.138 ( 0.000 -3.159 0.000) 3.159 3.138 ( 0.000 3.159 0.000) 3.159 3.362 ( 0.000 -11.782 0.000) 11.782 3.362 ( 0.000 11.782 0.000) 11.782 3.536 ( 0.000 -11.500 0.000) 11.500 3.536 ( 0.000 11.500 0.000) 11.500 3.628 ( 0.000 -13.628 0.000) 13.628 3.628 ( 0.000 13.628 0.000) 13.628 3.738 ( 0.000 -6.853 0.000) 6.853 3.738 ( 0.000 6.853 0.000) 6.853 4.438 ( 0.000 -0.964 0.000) 0.964 4.438 ( 0.000 0.964 0.000) 0.964 4.489 ( 0.000 -3.193 0.000) 3.193 4.489 ( 0.000 3.193 0.000) 3.193 4.713 ( 0.000 -3.480 0.000) 3.480 4.713 ( 0.000 3.480 0.000) 3.480 4.905 ( 0.000 -0.395 0.000) 0.395 4.905 ( 0.000 0.395 0.000) 0.395 5.243 ( 0.000 -7.149 0.000) 7.149 5.243 ( 0.000 7.149 0.000) 7.149 5.310 ( 0.000 -6.270 0.000) 6.270 5.310 ( 0.000 6.270 0.000) 6.270 5.403 ( 0.000 -3.540 0.000) 3.540 5.403 ( 0.000 3.540 0.000) 3.540 5.464 ( 0.000 -3.417 0.000) 3.417 5.464 ( 0.000 3.417 0.000) 3.417 6.409 ( 0.000 -2.711 0.000) 2.711 6.409 ( 0.000 2.711 0.000) 2.711 6.450 ( 0.000 -0.395 0.000) 0.395 6.450 ( 0.000 0.395 0.000) 0.395 6.581 ( 0.000 -2.471 0.000) 2.471 6.581 ( 0.000 2.471 0.000) 2.471 6.583 ( 0.000 -3.489 0.000) 3.489 6.583 ( 0.000 3.489 0.000) 3.489 6.741 ( 0.000 -0.289 0.000) 0.289 6.741 ( 0.000 0.289 0.000) 0.289 6.794 ( 0.000 -2.416 0.000) 2.416 6.794 ( 0.000 2.416 0.000) 2.416 6.983 ( 0.000 -2.573 0.000) 2.573 6.983 ( 0.000 2.573 0.000) 2.573 6.996 ( 0.000 -2.656 0.000) 2.656 6.996 ( 0.000 2.656 0.000) 2.656 7.081 ( 0.000 -0.275 0.000) 0.275 7.081 ( 0.000 0.275 0.000) 0.275 7.128 ( 0.000 -4.548 0.000) 4.548 7.128 ( 0.000 4.548 0.000) 4.548 7.293 ( 0.000 -2.049 0.000) 2.049 7.293 ( 0.000 2.049 0.000) 2.049 7.458 ( 0.000 -2.833 0.000) 2.833 7.458 ( 0.000 2.833 0.000) 2.833 7.625 ( 0.000 -0.665 0.000) 0.665 7.625 ( 0.000 0.665 0.000) 0.665 7.682 ( 0.000 -1.825 0.000) 1.825 7.682 ( 0.000 1.825 0.000) 1.825 7.866 ( 0.000 -5.348 0.000) 5.348 7.866 ( 0.000 5.348 0.000) 5.348 7.947 ( 0.000 -2.954 0.000) 2.954 7.947 ( 0.000 2.954 0.000) 2.954 8.263 ( 0.000 -4.985 0.000) 4.985 8.263 ( 0.000 4.985 0.000) 4.985 8.356 ( 0.000 -2.168 0.000) 2.168 8.356 ( 0.000 2.168 0.000) 2.168 8.795 ( 0.000 -0.951 0.000) 0.951 8.795 ( 0.000 0.951 0.000) 0.951 8.866 ( 0.000 -1.520 0.000) 1.520 8.866 ( 0.000 1.520 0.000) 1.520 ======================= Grid point 32 (20/42) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.321 ( -0.470 -1.262 0.000) 1.347 2.321 ( -0.470 1.262 0.000) 1.347 2.328 ( -1.385 -2.545 0.000) 2.898 2.328 ( -1.385 2.545 0.000) 2.898 2.446 ( 0.373 -1.860 0.000) 1.897 2.446 ( 0.373 1.860 0.000) 1.897 2.483 ( -0.232 -1.416 0.000) 1.435 2.483 ( -0.232 1.416 0.000) 1.435 2.648 ( -0.980 -7.084 0.000) 7.151 2.648 ( -0.980 7.084 0.000) 7.151 2.698 ( -3.160 -3.234 0.000) 4.521 2.698 ( -3.160 3.234 0.000) 4.521 2.908 ( 3.659 -7.158 0.000) 8.039 2.908 ( 3.659 7.158 0.000) 8.039 2.969 ( -1.258 -9.480 0.000) 9.563 2.969 ( -1.258 9.480 0.000) 9.563 3.155 ( 5.122 -5.789 0.000) 7.729 3.155 ( 5.122 5.789 0.000) 7.729 3.211 ( 4.399 -5.069 0.000) 6.712 3.211 ( 4.399 5.069 0.000) 6.712 3.363 ( -0.027 -9.248 0.000) 9.248 3.363 ( -0.027 9.248 0.000) 9.248 3.506 ( -3.542 -5.559 0.000) 6.591 3.506 ( -3.542 5.559 0.000) 6.591 3.632 ( 0.279 -13.752 0.000) 13.754 3.632 ( 0.279 13.752 0.000) 13.754 3.684 ( -3.656 -6.382 0.000) 7.355 3.684 ( -3.656 6.382 0.000) 7.355 4.439 ( 0.212 -0.722 0.000) 0.753 4.439 ( 0.212 0.722 0.000) 0.753 4.475 ( -1.145 -2.361 0.000) 2.624 4.475 ( -1.145 2.361 0.000) 2.624 4.743 ( 2.450 -3.120 0.000) 3.967 4.743 ( 2.450 3.120 0.000) 3.967 4.869 ( -2.970 -1.094 0.000) 3.165 4.869 ( -2.970 1.094 0.000) 3.165 5.255 ( 1.457 -4.848 0.000) 5.063 5.255 ( 1.457 4.848 0.000) 5.063 5.327 ( 0.205 -5.104 0.000) 5.109 5.327 ( 0.206 5.104 0.000) 5.109 5.480 ( 5.674 -2.060 0.000) 6.036 5.480 ( 5.674 2.060 0.000) 6.036 5.494 ( 3.340 -2.552 0.000) 4.203 5.494 ( 3.340 2.552 0.000) 4.203 6.373 ( -3.199 -3.120 0.000) 4.469 6.373 ( -3.199 3.120 0.000) 4.469 6.430 ( -3.407 -0.708 0.000) 3.479 6.430 ( -3.407 0.708 0.000) 3.479 6.510 ( -3.492 -1.488 0.000) 3.795 6.510 ( -3.492 1.488 0.000) 3.795 6.539 ( -2.684 -2.853 0.000) 3.917 6.539 ( -2.684 2.853 0.000) 3.917 6.748 ( 0.655 -0.490 0.000) 0.818 6.748 ( 0.655 0.490 0.000) 0.818 6.791 ( -0.592 -1.223 0.000) 1.358 6.791 ( -0.592 1.223 0.000) 1.358 7.002 ( 0.689 -2.892 0.000) 2.973 7.002 ( 0.689 2.892 0.000) 2.973 7.028 ( 1.031 -1.622 0.000) 1.922 7.028 ( 1.031 1.622 0.000) 1.922 7.104 ( 4.636 -2.775 0.000) 5.403 7.104 ( 4.636 2.775 0.000) 5.403 7.182 ( 3.641 -4.155 0.000) 5.525 7.182 ( 3.641 4.155 0.000) 5.525 7.294 ( 0.044 -3.270 0.000) 3.271 7.294 ( 0.044 3.270 0.000) 3.271 7.444 ( -2.795 -3.309 0.000) 4.332 7.444 ( -2.795 3.309 0.000) 4.332 7.563 ( -3.301 -0.553 0.000) 3.347 7.563 ( -3.301 0.553 0.000) 3.347 7.647 ( -3.029 -2.353 0.000) 3.836 7.647 ( -3.029 2.353 0.000) 3.836 7.886 ( 1.616 -4.537 0.000) 4.817 7.886 ( 1.616 4.537 0.000) 4.817 7.940 ( -0.679 -3.000 0.000) 3.076 7.940 ( -0.679 3.001 0.000) 3.076 8.294 ( 2.396 -4.210 0.000) 4.844 8.294 ( 2.396 4.210 0.000) 4.844 8.354 ( -0.310 -1.891 0.000) 1.916 8.354 ( -0.310 1.891 0.000) 1.916 8.810 ( 1.325 -1.065 0.000) 1.700 8.810 ( 1.325 1.065 0.000) 1.700 8.861 ( -0.596 -1.639 0.000) 1.744 8.861 ( -0.596 1.639 0.000) 1.744 ======================= Grid point 34 (21/42) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( -0.061 -2.261 0.000) 2.262 2.312 ( 0.061 -2.261 0.000) 2.262 2.312 ( -0.061 2.261 0.000) 2.262 2.312 ( 0.061 2.261 0.000) 2.262 2.468 ( -1.303 -0.908 0.000) 1.589 2.468 ( 1.303 -0.908 0.000) 1.589 2.468 ( -1.303 0.908 0.000) 1.589 2.468 ( 1.303 0.908 0.000) 1.589 2.643 ( -1.380 -5.787 0.000) 5.949 2.643 ( 1.380 -5.787 0.000) 5.949 2.643 ( -1.380 5.787 0.000) 5.949 2.643 ( 1.380 5.787 0.000) 5.949 2.961 ( -0.894 -10.183 0.000) 10.223 2.961 ( 0.894 -10.183 0.000) 10.223 2.961 ( -0.894 10.183 0.000) 10.223 2.961 ( 0.894 10.183 0.000) 10.223 3.249 ( -2.385 -9.787 0.000) 10.073 3.249 ( 2.385 -9.787 0.000) 10.073 3.249 ( -2.385 9.787 0.000) 10.073 3.249 ( 2.385 9.787 0.000) 10.073 3.398 ( -4.906 -4.507 0.000) 6.662 3.398 ( 4.906 -4.507 0.000) 6.662 3.398 ( -4.906 4.507 0.000) 6.662 3.398 ( 4.906 4.507 0.000) 6.662 3.640 ( -0.780 -12.187 0.000) 12.212 3.640 ( 0.780 -12.187 0.000) 12.212 3.640 ( -0.780 12.187 0.000) 12.212 3.640 ( 0.780 12.187 0.000) 12.212 4.451 ( -0.954 -1.064 0.000) 1.429 4.451 ( 0.954 -1.064 0.000) 1.429 4.451 ( -0.954 1.064 0.000) 1.429 4.451 ( 0.954 1.064 0.000) 1.429 4.802 ( -3.201 -2.092 0.000) 3.824 4.802 ( 3.201 -2.092 0.000) 3.824 4.802 ( -3.201 2.092 0.000) 3.824 4.802 ( 3.201 2.092 0.000) 3.824 5.299 ( -2.331 -3.822 0.000) 4.477 5.299 ( 2.331 -3.822 0.000) 4.477 5.299 ( -2.331 3.822 0.000) 4.477 5.299 ( 2.331 3.822 0.000) 4.477 5.553 ( -0.157 -2.076 0.000) 2.082 5.553 ( 0.157 -2.076 0.000) 2.082 5.553 ( -0.157 2.076 0.000) 2.082 5.553 ( 0.157 2.076 0.000) 2.082 6.341 ( -1.906 -0.729 0.000) 2.041 6.341 ( -1.906 0.729 0.000) 2.041 6.341 ( 1.906 -0.729 0.000) 2.041 6.341 ( 1.906 0.729 0.000) 2.041 6.500 ( -1.070 -1.233 0.000) 1.632 6.500 ( 1.070 -1.233 0.000) 1.632 6.500 ( -1.070 1.233 0.000) 1.632 6.500 ( 1.070 1.233 0.000) 1.632 6.769 ( -1.290 -0.412 0.000) 1.354 6.769 ( -1.290 0.412 0.000) 1.354 6.769 ( 1.290 -0.412 0.000) 1.354 6.769 ( 1.290 0.412 0.000) 1.354 7.020 ( -0.873 -3.269 0.000) 3.383 7.020 ( 0.873 -3.269 0.000) 3.383 7.020 ( -0.873 3.269 0.000) 3.384 7.020 ( 0.873 3.269 0.000) 3.384 7.217 ( -2.106 -1.071 0.000) 2.363 7.217 ( 2.106 -1.071 0.000) 2.363 7.217 ( -2.106 1.071 0.000) 2.363 7.217 ( 2.106 1.071 0.000) 2.363 7.323 ( -5.140 -5.741 0.000) 7.705 7.323 ( 5.140 -5.741 0.000) 7.705 7.323 ( -5.140 5.741 0.000) 7.705 7.323 ( 5.140 5.741 0.000) 7.705 7.577 ( -3.188 -1.764 0.000) 3.643 7.577 ( 3.188 -1.764 0.000) 3.643 7.577 ( -3.188 1.764 0.000) 3.643 7.577 ( 3.188 1.764 0.000) 3.643 7.919 ( -1.346 -3.547 0.000) 3.794 7.919 ( 1.346 -3.547 0.000) 3.794 7.919 ( -1.346 3.547 0.000) 3.794 7.919 ( 1.346 3.547 0.000) 3.794 8.337 ( -1.472 -2.733 0.000) 3.104 8.337 ( 1.472 -2.733 0.000) 3.104 8.337 ( -1.472 2.733 0.000) 3.104 8.337 ( 1.472 2.733 0.000) 3.104 8.840 ( -1.369 -1.429 0.000) 1.978 8.840 ( 1.369 -1.429 0.000) 1.978 8.840 ( -1.369 1.429 0.000) 1.978 8.840 ( 1.369 1.429 0.000) 1.978 ======================= Grid point 65 (22/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 0.000 0.000 24.993) 24.993 0.703 ( 0.000 0.000 29.079) 29.079 1.082 ( 0.000 0.000 8.699) 8.699 1.212 ( 0.000 0.000 18.030) 18.030 1.321 ( 0.000 0.000 -23.687) 23.687 1.704 ( 0.000 0.000 2.979) 2.979 1.891 ( 0.000 0.000 -1.400) 1.400 1.968 ( 0.000 0.000 7.384) 7.384 1.989 ( 0.000 0.000 6.357) 6.357 2.102 ( 0.000 0.000 -0.297) 0.297 2.116 ( 0.000 0.000 5.495) 5.495 2.136 ( 0.000 0.000 -1.200) 1.200 2.170 ( 0.000 0.000 -5.193) 5.193 2.233 ( 0.000 0.000 -7.747) 7.747 2.254 ( 0.000 0.000 -18.345) 18.345 2.369 ( 0.000 0.000 -9.782) 9.782 2.409 ( 0.000 0.000 0.927) 0.927 2.474 ( 0.000 0.000 -2.830) 2.830 2.589 ( 0.000 0.000 3.713) 3.713 2.658 ( 0.000 0.000 -1.822) 1.822 2.755 ( 0.000 0.000 1.927) 1.927 2.804 ( 0.000 0.000 -1.775) 1.775 2.871 ( 0.000 0.000 4.486) 4.486 2.889 ( 0.000 0.000 11.506) 11.506 3.256 ( 0.000 0.000 -10.626) 10.626 3.284 ( 0.000 0.000 -15.979) 15.979 3.651 ( 0.000 0.000 11.702) 11.702 3.676 ( 0.000 0.000 2.329) 2.329 3.806 ( 0.000 0.000 -6.342) 6.342 3.840 ( 0.000 0.000 1.856) 1.856 4.250 ( 0.000 0.000 -5.802) 5.802 4.282 ( 0.000 0.000 -6.084) 6.084 4.453 ( 0.000 0.000 3.479) 3.479 4.492 ( 0.000 0.000 2.157) 2.157 4.518 ( 0.000 0.000 8.144) 8.144 4.572 ( 0.000 0.000 4.753) 4.753 4.685 ( 0.000 0.000 4.741) 4.741 4.725 ( 0.000 0.000 1.942) 1.942 4.950 ( 0.000 0.000 -1.082) 1.082 4.993 ( 0.000 0.000 -4.713) 4.713 5.724 ( 0.000 0.000 5.203) 5.203 5.905 ( 0.000 0.000 -9.142) 9.142 5.986 ( 0.000 0.000 1.926) 1.926 6.035 ( 0.000 0.000 -1.697) 1.697 6.101 ( 0.000 0.000 1.114) 1.114 6.152 ( 0.000 0.000 -2.275) 2.275 6.158 ( 0.000 0.000 1.185) 1.185 6.180 ( 0.000 0.000 -0.970) 0.970 6.325 ( 0.000 0.000 2.672) 2.672 6.387 ( 0.000 0.000 -2.827) 2.827 6.400 ( 0.000 0.000 0.408) 0.408 6.415 ( 0.000 0.000 -0.838) 0.838 6.482 ( 0.000 0.000 1.517) 1.517 6.498 ( 0.000 0.000 2.978) 2.978 6.523 ( 0.000 0.000 -1.696) 1.696 6.524 ( 0.000 0.000 1.537) 1.537 6.581 ( 0.000 0.000 -1.865) 1.865 6.591 ( 0.000 0.000 -3.416) 3.416 6.630 ( 0.000 0.000 2.019) 2.019 6.680 ( 0.000 0.000 -1.711) 1.711 6.706 ( 0.000 0.000 0.154) 0.154 6.710 ( 0.000 0.000 -0.262) 0.262 6.728 ( 0.000 0.000 1.515) 1.515 6.739 ( 0.000 0.000 1.131) 1.131 6.823 ( 0.000 0.000 0.464) 0.464 6.848 ( 0.000 0.000 -1.185) 1.185 7.206 ( 0.000 0.000 9.681) 9.681 7.380 ( 0.000 0.000 -4.544) 4.544 7.573 ( 0.000 0.000 -0.007) 0.007 7.603 ( 0.000 0.000 -2.692) 2.692 7.682 ( 0.000 0.000 0.347) 0.347 7.692 ( 0.000 0.000 -0.490) 0.490 8.223 ( 0.000 0.000 0.448) 0.448 8.266 ( 0.000 0.000 -2.830) 2.830 8.500 ( 0.000 0.000 7.352) 7.352 8.595 ( 0.000 0.000 -0.420) 0.420 8.788 ( 0.000 0.000 1.434) 1.434 8.877 ( 0.000 0.000 -6.240) 6.240 9.174 ( 0.000 0.000 0.155) 0.155 9.214 ( 0.000 0.000 -2.228) 2.228 9.457 ( 0.000 0.000 5.323) 5.323 9.582 ( 0.000 0.000 -4.113) 4.113 9.878 ( 0.000 0.000 7.412) 7.412 10.042 ( 0.000 0.000 -5.748) 5.748 ======================= Grid point 66 (23/42) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 17.509 0.000 16.812) 24.274 0.906 ( 17.053 0.000 21.516) 27.454 1.205 ( 9.544 0.000 -11.674) 15.079 1.415 ( 8.243 0.000 -20.289) 21.899 1.466 ( 24.116 0.000 31.798) 39.908 1.602 ( -17.165 0.000 5.761) 18.106 1.662 ( -6.248 0.000 -2.079) 6.585 1.728 ( -17.334 0.000 7.015) 18.699 1.930 ( -11.940 0.000 -8.035) 14.392 2.089 ( 4.643 0.000 12.379) 13.221 2.201 ( 0.505 0.000 -4.380) 4.409 2.222 ( 3.090 0.000 5.842) 6.609 2.265 ( 11.703 0.000 -15.601) 19.503 2.307 ( 5.589 0.000 -1.123) 5.701 2.318 ( 4.180 0.000 3.481) 5.440 2.406 ( 0.112 0.000 4.402) 4.404 2.496 ( 9.269 0.000 -16.015) 18.504 2.500 ( 1.621 0.000 -3.542) 3.895 2.630 ( 3.228 0.000 1.160) 3.431 2.662 ( 0.983 0.000 -0.870) 1.313 2.739 ( -1.479 0.000 1.518) 2.119 2.782 ( -2.072 0.000 -1.617) 2.629 2.802 ( -7.870 0.000 8.499) 11.583 2.895 ( 0.441 0.000 3.473) 3.501 3.079 ( -23.755 0.000 7.526) 24.919 3.208 ( -7.936 0.000 -14.513) 16.541 3.253 ( -3.833 0.000 -13.764) 14.288 3.362 ( -22.065 0.000 -14.745) 26.538 4.053 ( 10.456 0.000 6.322) 12.218 4.083 ( 6.827 0.000 6.343) 9.319 4.203 ( -2.159 0.000 -0.512) 2.219 4.278 ( -0.496 0.000 -4.889) 4.914 4.431 ( -1.053 0.000 3.288) 3.452 4.477 ( -0.604 0.000 2.879) 2.941 4.505 ( -0.762 0.000 4.146) 4.215 4.568 ( -2.103 0.000 -2.804) 3.505 4.656 ( 3.043 0.000 7.354) 7.959 4.833 ( -7.101 0.000 4.724) 8.529 4.904 ( 9.086 0.000 -1.934) 9.290 5.062 ( 2.671 0.000 -5.374) 6.002 5.831 ( 5.593 0.000 0.432) 5.610 5.880 ( 3.177 0.000 -2.408) 3.986 5.991 ( 0.531 0.000 1.696) 1.777 6.026 ( -0.830 0.000 -0.508) 0.973 6.090 ( -0.443 0.000 -0.157) 0.470 6.114 ( -1.537 0.000 -1.172) 1.933 6.122 ( -7.695 0.000 9.494) 12.221 6.215 ( 3.429 0.000 0.185) 3.434 6.224 ( 3.344 0.000 -0.695) 3.416 6.311 ( -7.193 0.000 -6.569) 9.742 6.367 ( -2.877 0.000 0.311) 2.893 6.377 ( -3.099 0.000 -0.494) 3.138 6.512 ( 0.883 0.000 2.564) 2.712 6.528 ( 0.185 0.000 1.812) 1.822 6.550 ( 2.591 0.000 1.540) 3.014 6.586 ( 0.365 0.000 -2.246) 2.276 6.592 ( 0.077 0.000 -3.277) 3.278 6.604 ( 2.884 0.000 -3.311) 4.391 6.652 ( 0.202 0.000 0.551) 0.587 6.676 ( -1.000 0.000 -0.994) 1.410 6.731 ( 0.269 0.000 1.615) 1.637 6.739 ( -0.002 0.000 1.330) 1.330 6.825 ( 0.228 0.000 0.102) 0.249 6.830 ( 10.272 0.000 1.173) 10.339 6.843 ( -0.417 0.000 -1.053) 1.133 6.879 ( 13.502 0.000 -3.329) 13.907 7.192 ( -2.855 0.000 9.144) 9.579 7.356 ( -3.135 0.000 -4.077) 5.143 7.520 ( -1.509 0.000 1.193) 1.924 7.561 ( -2.977 0.000 -1.942) 3.554 7.701 ( 0.538 0.000 0.964) 1.104 7.715 ( 1.101 0.000 -0.145) 1.110 8.215 ( 0.341 0.000 1.444) 1.484 8.274 ( 0.156 0.000 -2.927) 2.931 8.415 ( -5.808 0.000 3.568) 6.817 8.459 ( -7.942 0.000 -0.450) 7.955 8.909 ( 7.556 0.000 2.333) 7.908 8.970 ( 6.225 0.000 -3.607) 7.194 9.172 ( -2.620 0.000 -1.611) 3.075 9.175 ( -2.123 0.000 -2.517) 3.293 9.487 ( 3.731 0.000 5.450) 6.605 9.613 ( 2.851 0.000 -4.377) 5.224 9.817 ( -5.284 0.000 3.589) 6.387 9.844 ( -12.314 0.000 3.603) 12.831 ======================= Grid point 67 (24/42) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( -18.197 0.000 11.388) 21.466 1.206 ( 18.197 0.000 11.388) 21.466 1.307 ( -19.931 0.000 12.508) 23.531 1.307 ( 19.931 0.000 12.508) 23.531 1.459 ( -11.561 0.000 -10.003) 15.287 1.459 ( 11.561 0.000 -10.003) 15.287 1.667 ( -12.418 0.000 -14.693) 19.238 1.667 ( 12.418 0.000 -14.693) 19.238 2.033 ( -23.002 0.000 16.979) 28.590 2.033 ( 23.002 0.000 16.979) 28.590 2.239 ( -9.679 0.000 12.648) 15.927 2.239 ( 9.679 0.000 12.648) 15.927 2.292 ( -3.467 0.000 5.431) 6.444 2.292 ( 3.467 0.000 5.431) 6.444 2.477 ( -3.654 0.000 -1.410) 3.916 2.477 ( 3.654 0.000 -1.410) 3.916 2.489 ( -8.362 0.000 -1.034) 8.426 2.489 ( 8.362 0.000 -1.034) 8.426 2.692 ( -2.393 0.000 0.987) 2.588 2.692 ( 2.393 0.000 0.987) 2.588 2.722 ( -3.339 0.000 -1.293) 3.580 2.722 ( 3.339 0.000 -1.293) 3.580 2.785 ( -13.817 0.000 -11.872) 18.217 2.785 ( 13.817 0.000 -11.872) 18.217 2.968 ( -4.234 0.000 -10.707) 11.513 2.968 ( 4.234 0.000 -10.707) 11.513 3.158 ( -2.831 0.000 -13.215) 13.515 3.158 ( 2.831 0.000 -13.215) 13.515 4.139 ( -2.151 0.000 4.164) 4.686 4.139 ( 2.151 0.000 4.164) 4.686 4.233 ( -3.855 0.000 2.619) 4.661 4.233 ( 3.855 0.000 2.619) 4.661 4.439 ( -2.178 0.000 2.252) 3.133 4.439 ( 2.178 0.000 2.252) 3.133 4.532 ( -1.988 0.000 -2.273) 3.019 4.532 ( 1.988 0.000 -2.273) 3.019 4.723 ( -3.548 0.000 9.584) 10.220 4.723 ( 3.548 0.000 9.584) 10.220 5.046 ( -4.180 0.000 -5.619) 7.003 5.046 ( 4.180 0.000 -5.619) 7.003 5.916 ( -4.714 0.000 4.917) 6.812 5.916 ( 4.714 0.000 4.917) 6.812 6.007 ( -0.922 0.000 0.979) 1.344 6.007 ( 0.922 0.000 0.979) 1.344 6.092 ( -0.606 0.000 -1.126) 1.279 6.092 ( 0.606 0.000 -1.126) 1.279 6.135 ( -8.858 0.000 -5.179) 10.261 6.135 ( 8.858 0.000 -5.179) 10.261 6.287 ( -1.558 0.000 0.052) 1.559 6.287 ( 1.558 0.000 0.052) 1.559 6.308 ( -1.552 0.000 -0.276) 1.576 6.308 ( 1.552 0.000 -0.276) 1.576 6.526 ( -0.419 0.000 2.194) 2.233 6.526 ( 0.419 0.000 2.194) 2.233 6.592 ( -0.142 0.000 -2.849) 2.852 6.592 ( 0.142 0.000 -2.849) 2.852 6.615 ( -3.103 0.000 1.400) 3.405 6.615 ( 3.103 0.000 1.400) 3.405 6.649 ( -1.760 0.000 -1.521) 2.326 6.649 ( 1.760 0.000 -1.521) 2.326 6.737 ( -0.256 0.000 1.634) 1.654 6.737 ( 0.256 0.000 1.634) 1.654 6.833 ( -0.499 0.000 -0.601) 0.781 6.833 ( 0.499 0.000 -0.601) 0.781 7.027 ( -6.875 0.000 2.489) 7.312 7.027 ( 6.875 0.000 2.489) 7.312 7.200 ( -10.548 0.000 -1.275) 10.625 7.200 ( 10.548 0.000 -1.275) 10.625 7.525 ( -1.012 0.000 0.858) 1.327 7.525 ( 1.012 0.000 0.858) 1.327 7.714 ( -0.875 0.000 -0.352) 0.943 7.714 ( 0.875 0.000 -0.352) 0.943 8.252 ( -2.655 0.000 0.783) 2.768 8.252 ( 2.655 0.000 0.783) 2.768 8.352 ( -1.633 0.000 -0.158) 1.640 8.352 ( 1.633 0.000 -0.158) 1.640 9.038 ( -3.150 0.000 0.194) 3.156 9.038 ( 3.150 0.000 0.194) 3.156 9.121 ( -1.970 0.000 -1.860) 2.709 9.121 ( 1.970 0.000 -1.860) 2.709 9.617 ( -8.058 0.000 4.820) 9.390 9.617 ( 8.058 0.000 4.820) 9.390 9.707 ( -4.751 0.000 -2.104) 5.195 9.707 ( 4.751 0.000 -2.104) 5.195 ======================= Grid point 70 (25/42) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 0.000 19.286 16.717) 25.523 0.854 ( 0.000 16.014 19.867) 25.517 1.254 ( 0.000 11.513 -17.025) 20.552 1.394 ( 0.000 6.063 -22.697) 23.493 1.634 ( 0.000 35.310 31.802) 47.520 1.775 ( 0.000 5.576 3.074) 6.367 1.912 ( 0.000 2.836 -4.757) 5.538 2.014 ( 0.000 5.902 5.637) 8.162 2.030 ( 0.000 -1.010 3.503) 3.646 2.102 ( 0.000 6.448 3.407) 7.293 2.222 ( 0.000 8.811 5.742) 10.517 2.243 ( 0.000 5.345 0.290) 5.353 2.310 ( 0.000 6.611 -7.021) 9.644 2.314 ( 0.000 7.605 -6.517) 10.015 2.338 ( 0.000 9.082 1.213) 9.163 2.426 ( 0.000 10.233 -5.355) 11.550 2.554 ( 0.000 12.344 -7.861) 14.635 2.564 ( 0.000 6.725 -3.524) 7.593 2.731 ( 0.000 12.217 -1.111) 12.267 2.748 ( 0.000 7.218 -0.468) 7.233 2.864 ( 0.000 8.017 6.164) 10.113 2.928 ( 0.000 4.819 2.106) 5.259 2.956 ( 0.000 15.320 -0.597) 15.332 3.011 ( 0.000 13.553 5.924) 14.791 3.280 ( 0.000 3.317 -10.779) 11.278 3.281 ( 0.000 1.160 -14.779) 14.825 3.637 ( 0.000 0.418 12.606) 12.613 3.728 ( 0.000 5.106 2.840) 5.843 3.808 ( 0.000 -1.699 0.750) 1.857 3.850 ( 0.000 4.666 -6.848) 8.286 4.250 ( 0.000 -2.098 -2.737) 3.449 4.252 ( 0.000 0.140 -4.815) 4.817 4.402 ( 0.000 -2.972 2.342) 3.784 4.453 ( 0.000 -3.354 2.214) 4.018 4.467 ( 0.000 -4.555 6.300) 7.774 4.531 ( 0.000 -3.908 3.565) 5.290 4.663 ( 0.000 -1.818 4.664) 5.006 4.700 ( 0.000 -1.706 2.434) 2.972 4.874 ( 0.000 -6.257 -2.229) 6.642 4.913 ( 0.000 -6.227 -5.122) 8.063 5.678 ( 0.000 -3.726 4.552) 5.882 5.776 ( 0.000 -5.158 0.151) 5.160 5.913 ( 0.000 -3.724 -3.804) 5.324 5.951 ( 0.000 -6.093 -3.817) 7.190 6.192 ( 0.000 3.411 1.683) 3.804 6.229 ( 0.000 4.116 -1.582) 4.409 6.290 ( 0.000 12.995 0.476) 13.004 6.295 ( 0.000 10.254 0.270) 10.257 6.339 ( 0.000 1.335 1.340) 1.892 6.386 ( 0.000 2.537 -2.227) 3.376 6.447 ( 0.000 1.572 1.587) 2.234 6.469 ( 0.000 3.604 0.373) 3.623 6.584 ( 0.000 2.336 0.107) 2.338 6.607 ( 0.000 2.338 -1.295) 2.672 6.629 ( 0.000 3.049 1.425) 3.366 6.643 ( 0.000 0.114 1.185) 1.191 6.656 ( 0.000 8.611 0.633) 8.634 6.675 ( 0.000 2.531 -0.491) 2.579 6.677 ( 0.000 6.710 -0.364) 6.720 6.687 ( 0.000 1.588 -2.373) 2.855 6.723 ( 0.000 4.247 1.876) 4.643 6.789 ( 0.000 7.646 -2.703) 8.110 6.842 ( 0.000 8.550 -1.087) 8.619 6.863 ( 0.000 11.307 -5.072) 12.392 6.896 ( 0.000 9.005 0.651) 9.029 6.917 ( 0.000 9.682 -2.024) 9.892 7.193 ( 0.000 -1.154 8.655) 8.731 7.366 ( 0.000 -0.993 -5.888) 5.971 7.562 ( 0.000 -0.853 0.044) 0.854 7.585 ( 0.000 -1.543 -1.914) 2.459 7.704 ( 0.000 0.718 0.063) 0.720 7.705 ( 0.000 2.107 -0.012) 2.107 8.176 ( 0.000 -4.365 1.065) 4.494 8.230 ( 0.000 -3.656 -3.174) 4.841 8.435 ( 0.000 -5.990 6.158) 8.591 8.522 ( 0.000 -6.829 -0.828) 6.879 8.741 ( 0.000 -4.324 1.016) 4.442 8.819 ( 0.000 -5.239 -5.708) 7.748 9.150 ( 0.000 -5.656 -0.272) 5.663 9.174 ( 0.000 -0.755 -4.314) 4.380 9.403 ( 0.000 -4.860 4.971) 6.953 9.522 ( 0.000 -5.638 -3.994) 6.909 9.767 ( 0.000 -9.653 4.954) 10.850 9.823 ( 0.000 -14.969 2.729) 15.216 ======================= Grid point 71 (26/42) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 13.460 15.244 12.320) 23.777 1.018 ( 15.491 11.322 18.099) 26.377 1.324 ( 6.771 10.145 -14.034) 18.594 1.503 ( 9.468 6.388 -19.997) 23.029 1.657 ( -14.492 5.911 4.134) 16.188 1.721 ( -6.936 5.296 -2.867) 9.186 1.802 ( 0.651 20.007 15.844) 25.529 1.840 ( -3.198 15.364 12.790) 20.246 2.033 ( -7.927 8.531 -6.263) 13.222 2.121 ( 6.169 4.108 12.151) 14.233 2.225 ( 0.892 3.562 -1.372) 3.920 2.290 ( 4.514 4.602 3.725) 7.445 2.312 ( 3.397 5.096 -3.579) 7.093 2.389 ( 4.978 4.678 1.111) 6.921 2.444 ( 6.646 11.079 2.007) 13.074 2.518 ( 3.167 9.440 -1.479) 10.066 2.576 ( 2.258 6.254 -2.533) 7.115 2.626 ( 4.819 12.141 -6.395) 14.544 2.723 ( -1.032 6.142 1.077) 6.320 2.752 ( 1.990 9.339 -4.391) 10.510 2.838 ( -2.197 7.656 3.056) 8.531 2.932 ( -1.156 11.959 -5.742) 13.316 2.943 ( -1.213 9.794 3.736) 10.552 2.981 ( -2.113 15.005 4.589) 15.832 3.131 ( -22.899 5.982 7.612) 24.861 3.225 ( -5.988 3.140 -13.496) 15.095 3.255 ( -5.095 2.105 -11.105) 12.398 3.435 ( -18.734 7.778 -14.676) 25.037 4.051 ( 11.118 -0.010 5.321) 12.326 4.064 ( 5.993 -0.336 5.438) 8.100 4.204 ( -1.918 0.043 0.697) 2.041 4.269 ( 0.090 -0.620 -4.283) 4.328 4.400 ( -0.318 -2.495 2.656) 3.658 4.443 ( -0.165 -2.810 3.450) 4.453 4.458 ( -0.363 -4.093 3.792) 5.591 4.528 ( -1.569 -3.409 -1.827) 4.174 4.625 ( 1.776 -2.452 6.479) 7.151 4.779 ( -6.145 -4.726 3.606) 8.550 4.839 ( 7.493 -4.492 -1.761) 8.912 4.969 ( 2.285 -6.908 -4.554) 8.584 5.747 ( 4.060 -5.894 0.339) 7.165 5.769 ( -0.039 -4.596 -0.186) 4.600 5.902 ( 1.138 -4.770 -0.215) 4.908 5.968 ( 0.751 -6.395 -3.854) 7.504 6.210 ( 1.412 6.354 0.883) 6.568 6.243 ( 1.239 7.337 -1.651) 7.622 6.305 ( 0.883 9.581 1.131) 9.688 6.312 ( 1.371 8.687 0.288) 8.799 6.314 ( -2.105 4.704 0.938) 5.238 6.372 ( -1.003 7.315 -2.942) 7.948 6.434 ( -2.523 3.343 1.404) 4.417 6.460 ( -0.822 0.856 -0.044) 1.187 6.553 ( -2.436 6.331 1.310) 6.909 6.590 ( -2.448 7.438 0.059) 7.831 6.596 ( 0.141 2.790 -0.657) 2.870 6.622 ( 0.076 2.852 -1.238) 3.110 6.661 ( 1.235 3.857 0.776) 4.124 6.677 ( 1.254 1.427 -0.031) 1.900 6.691 ( -0.579 4.737 0.698) 4.823 6.707 ( -0.631 5.064 0.640) 5.143 6.778 ( 2.445 3.745 -0.194) 4.477 6.807 ( 1.108 6.528 -1.643) 6.822 6.868 ( 2.565 4.510 -0.076) 5.189 6.879 ( 0.981 5.514 -0.301) 5.608 6.925 ( 2.378 8.161 -0.152) 8.501 6.955 ( 6.064 6.938 -3.402) 9.822 7.190 ( -1.296 -0.110 8.678) 8.775 7.355 ( -2.142 0.110 -5.206) 5.630 7.523 ( -1.228 0.256 1.027) 1.621 7.556 ( -2.743 -0.420 -1.378) 3.098 7.697 ( -0.254 -0.204 0.785) 0.850 7.720 ( 0.204 0.631 -0.609) 0.901 8.167 ( 0.132 -4.490 1.691) 4.800 8.225 ( -0.717 -4.727 -2.621) 5.452 8.365 ( -4.614 -4.456 3.191) 7.164 8.411 ( -6.645 -4.429 -0.737) 8.019 8.853 ( 7.186 -5.579 1.202) 9.177 8.902 ( 5.862 -5.996 -3.856) 9.230 9.115 ( -2.723 -4.970 0.074) 5.668 9.157 ( -2.183 -1.509 -4.316) 5.067 9.421 ( 2.528 -5.857 5.540) 8.450 9.543 ( 2.092 -6.410 -4.039) 7.860 9.702 ( -8.619 -10.941 4.870) 14.755 9.718 ( -4.424 -9.040 2.104) 10.282 ======================= Grid point 72 (27/42) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( -15.260 10.156 9.424) 20.611 1.309 ( 15.260 10.156 9.424) 20.611 1.409 ( -17.424 7.315 10.039) 21.398 1.409 ( 17.424 7.315 10.039) 21.398 1.543 ( -8.139 7.479 -8.766) 14.107 1.543 ( 8.139 7.479 -8.766) 14.107 1.754 ( -12.844 8.182 -14.925) 21.324 1.754 ( 12.844 8.182 -14.925) 21.324 2.154 ( -8.866 7.084 10.804) 15.669 2.154 ( 8.866 7.084 10.804) 15.669 2.316 ( -5.372 6.884 7.515) 11.521 2.316 ( 5.372 6.884 7.515) 11.521 2.403 ( -6.676 8.990 8.305) 13.941 2.403 ( 6.676 8.990 8.305) 13.941 2.535 ( -1.066 8.109 0.520) 8.195 2.535 ( 1.066 8.109 0.520) 8.195 2.607 ( -5.359 10.572 3.597) 12.387 2.607 ( 5.359 10.572 3.597) 12.387 2.737 ( -2.981 2.952 -2.001) 4.648 2.737 ( 2.981 2.952 -2.001) 4.648 2.820 ( -2.985 7.971 -1.747) 8.689 2.820 ( 2.985 7.971 -1.747) 8.689 2.938 ( -2.706 12.877 2.371) 13.370 2.938 ( 2.706 12.877 2.371) 13.370 3.053 ( -7.565 10.815 -17.826) 22.181 3.053 ( 7.565 10.815 -17.826) 22.181 3.198 ( -3.671 5.931 -13.421) 15.126 3.198 ( 3.671 5.931 -13.421) 15.126 4.130 ( -1.576 -0.542 3.966) 4.301 4.130 ( 1.576 -0.542 3.966) 4.301 4.233 ( -3.511 0.210 2.220) 4.160 4.233 ( 3.511 0.210 2.220) 4.160 4.414 ( -1.829 -2.166 2.845) 4.017 4.414 ( 1.829 -2.166 2.845) 4.017 4.489 ( -2.199 -3.492 -0.949) 4.235 4.489 ( 2.199 -3.492 -0.949) 4.235 4.680 ( -3.230 -3.621 7.151) 8.642 4.680 ( 3.230 -3.621 7.151) 8.642 4.959 ( -3.480 -6.500 -4.547) 8.662 4.959 ( 3.480 -6.500 -4.547) 8.662 5.777 ( -0.542 -5.931 0.354) 5.967 5.777 ( 0.542 -5.931 0.354) 5.967 5.959 ( -2.240 -7.214 -2.373) 7.918 5.959 ( 2.240 -7.214 -2.373) 7.918 6.252 ( -2.689 9.404 0.730) 9.808 6.252 ( 2.689 9.404 0.730) 9.808 6.285 ( -2.381 8.984 -1.010) 9.349 6.285 ( 2.381 8.984 -1.010) 9.349 6.355 ( -2.287 7.133 0.470) 7.505 6.355 ( 2.287 7.133 0.470) 7.505 6.408 ( -2.540 5.468 -1.672) 6.257 6.408 ( 2.540 5.468 -1.672) 6.257 6.557 ( -1.550 3.781 2.669) 4.881 6.557 ( 1.550 3.781 2.669) 4.881 6.611 ( -1.128 2.787 -1.556) 3.385 6.611 ( 1.128 2.787 -1.556) 3.385 6.677 ( -0.742 3.559 1.327) 3.871 6.677 ( 0.742 3.559 1.327) 3.871 6.694 ( -0.588 5.546 -0.275) 5.584 6.694 ( 0.588 5.546 -0.275) 5.584 6.806 ( -0.808 6.157 -0.702) 6.250 6.806 ( 0.808 6.157 -0.702) 6.250 6.885 ( -0.218 5.081 -0.037) 5.086 6.885 ( 0.218 5.081 -0.037) 5.086 7.029 ( -4.165 0.688 1.432) 4.458 7.029 ( 4.165 0.688 1.432) 4.458 7.228 ( -8.331 2.477 0.246) 8.695 7.228 ( 8.331 2.477 0.246) 8.695 7.525 ( -0.555 -0.003 0.389) 0.678 7.525 ( 0.555 -0.003 0.389) 0.678 7.704 ( -1.113 -0.528 -0.754) 1.445 7.704 ( 1.113 -0.528 -0.754) 1.445 8.195 ( -2.087 -5.252 0.730) 5.698 8.195 ( 2.087 -5.252 0.730) 5.698 8.321 ( -1.376 -2.925 -0.194) 3.238 8.321 ( 1.376 -2.925 -0.194) 3.238 8.966 ( -2.192 -6.901 -1.107) 7.325 8.966 ( 2.192 -6.901 -1.107) 7.325 9.091 ( -2.490 -2.316 -1.209) 3.609 9.091 ( 2.490 -2.316 -1.209) 3.609 9.521 ( -6.642 -8.308 5.338) 11.901 9.521 ( 6.642 -8.308 5.338) 11.901 9.623 ( -4.020 -7.467 -2.369) 8.805 9.623 ( 4.020 -7.467 -2.369) 8.805 ======================= Grid point 75 (28/42) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 0.000 22.185 5.552) 22.869 1.281 ( 0.000 22.553 8.373) 24.058 1.549 ( 0.000 16.032 -11.237) 19.578 1.567 ( 0.000 10.718 -15.976) 19.238 1.917 ( 0.000 8.240 0.749) 8.274 1.996 ( 0.000 5.429 -5.267) 7.564 2.070 ( 0.000 4.998 5.459) 7.401 2.148 ( 0.000 6.042 -1.065) 6.135 2.237 ( 0.000 7.472 7.073) 10.289 2.336 ( 0.000 7.607 1.951) 7.853 2.379 ( 0.000 18.646 6.212) 19.654 2.403 ( 0.000 7.223 5.404) 9.020 2.438 ( 0.000 13.929 3.987) 14.489 2.452 ( 0.000 6.568 1.080) 6.656 2.621 ( 0.000 13.755 2.705) 14.019 2.679 ( 0.000 8.190 -2.718) 8.629 2.737 ( 0.000 12.431 -2.077) 12.604 2.782 ( 0.000 7.634 -0.368) 7.643 2.949 ( 0.000 13.189 1.948) 13.332 2.956 ( 0.000 2.614 6.199) 6.727 3.014 ( 0.000 5.346 4.701) 7.119 3.181 ( 0.000 24.424 -17.059) 29.792 3.306 ( 0.000 9.268 -0.682) 9.293 3.379 ( 0.000 10.446 -6.138) 12.116 3.426 ( 0.000 21.119 -2.052) 21.218 3.435 ( 0.000 14.351 -3.659) 14.810 3.745 ( 0.000 12.545 6.060) 13.932 3.828 ( 0.000 8.321 0.242) 8.324 3.932 ( 0.000 12.397 0.637) 12.414 4.010 ( 0.000 10.112 -4.566) 11.095 4.188 ( 0.000 -4.408 2.880) 5.265 4.243 ( 0.000 -1.864 -1.599) 2.456 4.342 ( 0.000 -6.540 6.102) 8.945 4.371 ( 0.000 0.678 -0.950) 1.167 4.392 ( 0.000 -1.422 -1.633) 2.165 4.427 ( 0.000 -4.953 -1.261) 5.111 4.621 ( 0.000 -2.157 3.676) 4.262 4.682 ( 0.000 0.532 3.680) 3.719 4.722 ( 0.000 -7.500 -3.080) 8.108 4.783 ( 0.000 -5.318 -3.843) 6.561 5.591 ( 0.000 -4.436 4.233) 6.132 5.696 ( 0.000 -3.572 -3.055) 4.700 5.809 ( 0.000 -6.228 -2.464) 6.698 5.818 ( 0.000 -6.902 -1.958) 7.174 6.222 ( 0.000 0.020 2.941) 2.942 6.284 ( 0.000 0.629 -2.100) 2.192 6.385 ( 0.000 2.408 0.657) 2.496 6.386 ( 0.000 2.197 0.878) 2.366 6.510 ( 0.000 2.065 1.309) 2.445 6.529 ( 0.000 8.271 -0.314) 8.277 6.545 ( 0.000 7.754 -1.477) 7.894 6.555 ( 0.000 1.516 -2.034) 2.537 6.616 ( 0.000 2.334 0.118) 2.337 6.617 ( 0.000 1.003 0.374) 1.070 6.674 ( 0.000 1.439 1.285) 1.929 6.686 ( 0.000 2.516 0.094) 2.518 6.734 ( 0.000 4.067 -0.180) 4.071 6.741 ( 0.000 4.097 -0.198) 4.101 6.811 ( 0.000 7.497 0.535) 7.516 6.815 ( 0.000 5.686 0.147) 5.688 6.882 ( 0.000 8.259 2.932) 8.764 6.953 ( 0.000 6.779 -2.808) 7.338 7.018 ( 0.000 6.152 0.563) 6.177 7.019 ( 0.000 9.180 0.342) 9.186 7.107 ( 0.000 7.542 1.659) 7.723 7.141 ( 0.000 9.996 1.620) 10.126 7.168 ( 0.000 0.075 4.429) 4.430 7.361 ( 0.000 0.941 -8.218) 8.272 7.548 ( 0.000 -1.742 0.241) 1.758 7.550 ( 0.000 -0.054 -0.026) 0.060 7.709 ( 0.000 -0.233 1.669) 1.685 7.753 ( 0.000 1.770 -1.863) 2.570 8.055 ( 0.000 -6.715 1.627) 6.909 8.109 ( 0.000 -7.717 -2.573) 8.135 8.286 ( 0.000 -7.279 3.243) 7.969 8.335 ( 0.000 -10.095 -0.627) 10.114 8.628 ( 0.000 -5.862 -1.061) 5.957 8.678 ( 0.000 -7.851 -5.309) 9.477 9.014 ( 0.000 -6.655 4.563) 8.069 9.121 ( 0.000 -4.450 -5.644) 7.187 9.275 ( 0.000 -7.066 3.501) 7.886 9.357 ( 0.000 -10.015 -2.307) 10.277 9.528 ( 0.000 -12.308 2.217) 12.507 9.541 ( 0.000 -11.711 1.932) 11.869 ======================= Grid point 76 (29/42) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 8.115 17.856 9.226) 21.675 1.388 ( 7.986 20.522 5.770) 22.765 1.597 ( 4.621 15.204 -10.289) 18.931 1.657 ( 7.466 8.848 -14.996) 18.945 1.832 ( -10.225 10.134 -0.074) 14.396 1.869 ( -5.828 8.895 -2.798) 10.996 1.988 ( -11.321 7.490 5.479) 14.639 2.141 ( -3.921 6.042 -1.220) 7.305 2.210 ( 0.310 7.345 4.228) 8.480 2.336 ( -0.795 6.728 -1.067) 6.858 2.381 ( 2.244 4.790 3.039) 6.101 2.428 ( 3.991 8.765 2.562) 9.966 2.445 ( -0.343 7.074 1.617) 7.264 2.515 ( 5.289 12.874 4.338) 14.579 2.692 ( 3.702 10.915 1.916) 11.684 2.727 ( 4.153 8.691 -0.398) 9.640 2.743 ( 2.417 8.593 3.929) 9.753 2.821 ( 0.026 6.396 -0.594) 6.423 2.867 ( -3.583 7.753 4.458) 9.635 2.964 ( -3.982 3.301 2.295) 5.659 2.978 ( 0.145 13.019 3.737) 13.546 3.223 ( 2.655 21.725 -8.554) 23.499 3.281 ( -2.962 13.259 -3.371) 13.998 3.361 ( -0.559 14.180 -5.720) 15.301 3.385 ( -2.752 20.359 -2.082) 20.649 3.430 ( -0.876 16.367 -4.429) 16.979 3.480 ( -12.040 23.313 4.495) 26.621 3.701 ( -10.178 16.782 -11.476) 22.736 4.072 ( 5.924 3.841 3.681) 7.962 4.118 ( 4.176 3.967 0.704) 5.803 4.200 ( 2.007 0.149 3.427) 3.975 4.256 ( 0.608 -1.017 -1.015) 1.560 4.329 ( -0.543 -5.056 3.900) 6.409 4.364 ( -0.604 -3.112 1.308) 3.429 4.394 ( 1.141 -0.577 0.797) 1.507 4.451 ( 0.779 -2.964 -3.201) 4.432 4.580 ( -0.926 -1.393 4.195) 4.516 4.666 ( -3.750 -5.421 0.143) 6.593 4.757 ( 4.427 -2.704 -0.223) 5.192 4.825 ( 2.021 -6.165 -3.258) 7.260 5.634 ( 3.042 -5.188 1.543) 6.209 5.688 ( -0.693 -3.586 -2.285) 4.308 5.793 ( -0.374 -5.831 -0.676) 5.882 5.818 ( -0.179 -7.810 -2.003) 8.064 6.261 ( 3.181 -0.247 2.120) 3.831 6.310 ( 2.069 0.347 -1.357) 2.499 6.394 ( 1.129 3.271 1.115) 3.636 6.416 ( 2.075 1.960 -0.266) 2.867 6.482 ( -2.243 1.592 0.843) 2.877 6.499 ( -2.538 4.183 0.235) 4.899 6.530 ( -1.979 5.375 -1.868) 6.025 6.543 ( -1.047 7.003 -2.190) 7.412 6.632 ( 1.064 0.672 1.402) 1.884 6.644 ( 1.438 1.421 0.202) 2.031 6.673 ( -0.413 3.042 0.761) 3.163 6.690 ( -1.303 3.895 -0.848) 4.193 6.738 ( 3.314 3.642 1.306) 5.094 6.763 ( 2.350 4.277 -0.107) 4.881 6.809 ( 0.027 5.684 0.975) 5.767 6.829 ( 0.303 5.221 -0.739) 5.282 6.886 ( 1.159 7.246 3.356) 8.070 6.966 ( 1.213 7.334 -2.793) 7.941 7.006 ( -0.848 6.470 0.454) 6.541 7.021 ( -0.712 9.196 -0.470) 9.236 7.100 ( -0.041 7.196 2.427) 7.594 7.145 ( -0.163 9.710 1.059) 9.769 7.190 ( 2.563 0.849 4.718) 5.436 7.365 ( -0.506 0.879 -7.083) 7.155 7.532 ( -1.130 0.714 1.074) 1.714 7.548 ( -0.920 -0.177 -0.009) 0.937 7.695 ( -0.534 -0.059 0.572) 0.784 7.744 ( -1.216 1.267 -2.708) 3.228 8.043 ( -0.381 -6.880 1.547) 7.062 8.083 ( -1.948 -8.329 -1.444) 8.675 8.254 ( -1.965 -5.630 1.746) 6.214 8.289 ( -3.217 -6.809 -0.905) 7.585 8.694 ( 4.855 -8.640 -0.312) 9.916 8.742 ( 4.398 -8.997 -4.624) 11.030 9.006 ( -0.257 -4.952 4.054) 6.405 9.102 ( -2.006 -4.077 -4.973) 6.736 9.271 ( 0.349 -7.916 4.408) 9.068 9.359 ( 0.115 -10.962 -1.507) 11.065 9.471 ( -5.290 -10.146 2.202) 11.652 9.493 ( -2.981 -11.693 0.401) 12.074 ======================= Grid point 77 (30/42) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( -2.927 11.672 4.841) 12.970 1.577 ( 2.927 11.672 4.841) 12.970 1.604 ( -3.377 14.453 6.705) 16.286 1.604 ( 3.377 14.453 6.705) 16.286 1.745 ( -6.683 11.576 -7.513) 15.334 1.745 ( 6.683 11.576 -7.513) 15.334 1.941 ( -11.470 8.552 -11.794) 18.542 1.941 ( 11.470 8.552 -11.794) 18.542 2.289 ( -5.054 6.772 8.306) 11.848 2.289 ( 5.054 6.772 8.306) 11.848 2.427 ( -1.989 4.412 1.749) 5.146 2.427 ( 1.989 4.412 1.749) 5.146 2.530 ( -3.980 3.285 -1.482) 5.369 2.530 ( 3.980 3.285 -1.482) 5.369 2.759 ( -2.094 7.066 4.223) 8.494 2.759 ( 2.094 7.066 4.223) 8.494 2.781 ( -1.479 4.298 -2.214) 5.056 2.781 ( 1.479 4.298 -2.214) 5.056 2.894 ( -2.355 4.324 0.434) 4.943 2.894 ( 2.355 4.324 0.434) 4.943 3.061 ( -10.601 26.550 11.878) 30.957 3.061 ( 10.601 26.550 11.878) 30.957 3.319 ( -3.571 20.016 -2.713) 20.512 3.319 ( 3.571 20.016 -2.713) 20.512 3.371 ( -0.535 17.917 -4.158) 18.401 3.371 ( 0.535 17.917 -4.158) 18.401 3.502 ( -8.085 21.514 -14.079) 26.952 3.502 ( 8.085 21.514 -14.079) 26.952 4.134 ( -1.238 1.273 2.276) 2.887 4.134 ( 1.238 1.273 2.276) 2.887 4.248 ( -1.332 1.033 1.145) 2.038 4.248 ( 1.332 1.033 1.145) 2.038 4.344 ( -1.488 -3.714 3.896) 5.584 4.344 ( 1.488 -3.714 3.896) 5.584 4.433 ( -2.153 -0.978 -0.924) 2.539 4.433 ( 2.153 -0.978 -0.924) 2.539 4.600 ( -2.284 -3.345 2.722) 4.880 4.600 ( 2.284 -3.345 2.722) 4.880 4.828 ( -1.903 -5.397 -2.802) 6.372 4.828 ( 1.903 -5.397 -2.802) 6.372 5.673 ( -0.840 -4.466 -0.893) 4.631 5.673 ( 0.840 -4.466 -0.893) 4.631 5.807 ( -1.076 -7.492 -0.824) 7.613 5.807 ( 1.076 -7.492 -0.824) 7.613 6.325 ( -1.970 0.479 1.191) 2.351 6.325 ( 1.970 0.479 1.191) 2.351 6.420 ( -1.978 1.814 -0.946) 2.846 6.420 ( 1.978 1.814 -0.946) 2.846 6.465 ( -0.630 3.297 -0.087) 3.358 6.465 ( 0.630 3.297 -0.087) 3.358 6.508 ( -1.222 4.819 -0.710) 5.022 6.508 ( 1.222 4.819 -0.710) 5.022 6.651 ( -0.646 0.832 0.818) 1.334 6.651 ( 0.646 0.832 0.818) 1.334 6.668 ( -0.328 4.858 0.171) 4.872 6.668 ( 0.328 4.858 0.171) 4.872 6.789 ( -0.870 3.877 1.567) 4.271 6.789 ( 0.870 3.877 1.567) 4.271 6.823 ( -0.647 6.299 -0.656) 6.366 6.823 ( 0.647 6.299 -0.656) 6.366 6.950 ( -3.800 6.310 1.074) 7.444 6.950 ( 3.800 6.310 1.074) 7.444 7.000 ( -1.105 6.673 -1.606) 6.952 7.000 ( 1.105 6.673 -1.606) 6.952 7.122 ( -1.792 7.548 2.755) 8.233 7.122 ( 1.792 7.548 2.755) 8.233 7.286 ( -6.232 3.213 -0.161) 7.013 7.286 ( 6.232 3.213 -0.161) 7.013 7.527 ( -1.142 0.240 -0.493) 1.267 7.527 ( 1.142 0.240 -0.493) 1.267 7.708 ( -1.736 0.801 -1.749) 2.591 7.708 ( 1.736 0.801 -1.749) 2.591 8.052 ( -1.011 -7.899 0.515) 7.980 8.052 ( 1.011 -7.899 0.515) 7.980 8.240 ( -0.986 -4.576 -0.258) 4.688 8.240 ( 0.986 -4.576 -0.258) 4.688 8.776 ( -1.940 -10.412 -1.361) 10.678 8.776 ( 1.940 -10.412 -1.361) 10.678 9.038 ( -3.399 -2.881 -1.070) 4.582 9.038 ( 3.399 -2.881 -1.070) 4.582 9.316 ( -3.852 -10.621 4.909) 12.319 9.316 ( 3.852 -10.621 4.909) 12.319 9.432 ( -2.102 -10.041 -2.185) 10.488 9.432 ( 2.102 -10.041 -2.185) 10.488 ======================= Grid point 80 (31/42) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 0.000 19.773 -1.242) 19.812 1.721 ( 0.000 18.814 1.632) 18.884 1.832 ( 0.000 14.515 -4.913) 15.324 1.888 ( 0.000 15.907 -5.248) 16.751 2.109 ( 0.000 9.803 -0.560) 9.819 2.127 ( 0.000 7.158 -0.895) 7.214 2.208 ( 0.000 7.549 1.652) 7.727 2.269 ( 0.000 5.499 -1.026) 5.594 2.372 ( 0.000 4.533 8.884) 9.974 2.431 ( 0.000 4.022 5.453) 6.776 2.537 ( 0.000 6.313 -3.957) 7.451 2.539 ( 0.000 6.288 -1.233) 6.408 2.606 ( 0.000 8.390 0.750) 8.423 2.702 ( 0.000 4.723 -4.953) 6.844 2.821 ( 0.000 5.766 2.595) 6.323 2.836 ( 0.000 6.455 1.244) 6.573 2.888 ( 0.000 3.405 2.956) 4.509 2.965 ( 0.000 7.491 -2.633) 7.940 2.993 ( 0.000 1.721 5.068) 5.352 3.070 ( 0.000 2.823 -0.994) 2.993 3.329 ( 0.000 2.163 -2.879) 3.602 3.334 ( 0.000 -3.792 -2.971) 4.817 3.497 ( 0.000 25.448 9.591) 27.195 3.704 ( 0.000 7.436 9.785) 12.290 3.773 ( 0.000 22.427 -11.846) 25.364 3.913 ( 0.000 11.919 -6.586) 13.618 4.016 ( 0.000 -7.621 4.679) 8.943 4.083 ( 0.000 7.420 0.297) 7.426 4.117 ( 0.000 17.282 0.880) 17.304 4.146 ( 0.000 8.504 -1.095) 8.574 4.180 ( 0.000 2.618 2.253) 3.454 4.185 ( 0.000 2.322 1.426) 2.725 4.335 ( 0.000 10.518 -2.526) 10.817 4.395 ( 0.000 3.150 -4.057) 5.136 4.434 ( 0.000 5.800 -0.160) 5.802 4.501 ( 0.000 12.848 -6.564) 14.428 4.565 ( 0.000 -2.989 0.381) 3.013 4.582 ( 0.000 -4.984 -0.914) 5.067 4.768 ( 0.000 6.267 3.528) 7.192 4.787 ( 0.000 10.794 1.926) 10.965 5.497 ( 0.000 -4.635 3.354) 5.721 5.589 ( 0.000 -7.617 -4.060) 8.631 5.653 ( 0.000 -9.027 0.228) 9.030 5.668 ( 0.000 -6.592 -0.925) 6.657 6.223 ( 0.000 0.616 2.793) 2.860 6.285 ( 0.000 0.286 -2.004) 2.024 6.422 ( 0.000 1.232 0.881) 1.514 6.424 ( 0.000 1.136 0.711) 1.340 6.523 ( 0.000 -0.013 0.828) 0.828 6.542 ( 0.000 -0.401 -0.573) 0.699 6.644 ( 0.000 3.101 1.852) 3.612 6.661 ( 0.000 2.641 -1.075) 2.851 6.667 ( 0.000 -0.884 2.361) 2.521 6.687 ( 0.000 3.785 -2.922) 4.782 6.690 ( 0.000 3.510 -1.643) 3.876 6.728 ( 0.000 2.579 -2.092) 3.321 6.781 ( 0.000 1.195 1.263) 1.738 6.804 ( 0.000 2.214 -0.487) 2.267 6.909 ( 0.000 2.456 0.964) 2.639 6.947 ( 0.000 3.824 -2.298) 4.461 6.996 ( 0.000 2.119 3.311) 3.931 7.055 ( 0.000 4.530 4.730) 6.550 7.098 ( 0.000 0.902 -2.388) 2.553 7.137 ( 0.000 2.058 3.036) 3.668 7.228 ( 0.000 6.982 2.687) 7.481 7.254 ( 0.000 5.512 1.281) 5.659 7.324 ( 0.000 6.200 -1.162) 6.308 7.418 ( 0.000 4.196 -6.817) 8.005 7.523 ( 0.000 -0.470 1.669) 1.734 7.558 ( 0.000 0.366 -0.968) 1.035 7.699 ( 0.000 -0.629 2.145) 2.235 7.750 ( 0.000 -2.313 -2.078) 3.110 7.931 ( 0.000 -4.430 0.242) 4.436 7.945 ( 0.000 -7.098 -0.813) 7.144 8.155 ( 0.000 -6.371 0.689) 6.408 8.155 ( 0.000 -5.215 0.674) 5.258 8.510 ( 0.000 -7.963 -4.497) 9.145 8.512 ( 0.000 -5.313 -3.896) 6.588 8.879 ( 0.000 -6.729 6.804) 9.570 8.993 ( 0.000 -7.897 -3.388) 8.593 9.123 ( 0.000 -7.336 0.898) 7.391 9.127 ( 0.000 -11.111 1.001) 11.156 9.280 ( 0.000 -11.196 2.053) 11.382 9.327 ( 0.000 -9.518 -1.465) 9.630 ======================= Grid point 81 (32/42) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( 2.334 17.861 3.120) 18.281 1.794 ( 4.473 17.283 -0.456) 17.859 1.877 ( 4.280 12.591 -5.937) 14.563 1.921 ( 2.745 15.131 -5.777) 16.428 2.048 ( -6.415 10.089 0.554) 11.968 2.075 ( -3.023 10.341 -1.923) 10.944 2.147 ( -7.572 7.951 3.973) 11.677 2.249 ( -2.257 4.725 0.909) 5.315 2.365 ( -0.092 7.385 -0.148) 7.387 2.447 ( -0.125 2.280 3.904) 4.522 2.467 ( 0.453 4.732 -0.515) 4.781 2.544 ( 0.354 5.979 -0.153) 5.992 2.601 ( -2.369 8.248 0.196) 8.584 2.683 ( -3.534 4.825 -5.078) 7.846 2.818 ( -1.033 2.465 1.821) 3.234 2.838 ( 0.645 3.461 3.200) 4.757 2.887 ( -0.412 4.624 1.419) 4.854 2.913 ( -0.227 4.352 3.247) 5.435 2.996 ( -0.109 5.243 0.528) 5.271 3.012 ( -4.634 3.048 -1.790) 5.829 3.409 ( 7.213 3.791 0.361) 8.157 3.447 ( 7.602 3.628 -2.376) 8.752 3.544 ( 3.832 22.900 8.391) 24.688 3.663 ( -3.645 6.609 7.890) 10.919 3.779 ( -0.319 16.724 -8.837) 18.918 3.866 ( -4.389 15.149 -6.477) 17.050 3.956 ( -4.016 14.239 -0.020) 14.795 3.997 ( -4.139 10.717 -2.054) 11.670 4.100 ( 1.830 1.130 5.520) 5.924 4.166 ( -0.641 0.834 5.325) 5.428 4.233 ( 2.833 5.499 -3.501) 7.109 4.264 ( 2.866 3.985 -0.815) 4.975 4.369 ( 2.845 10.115 -2.039) 10.704 4.397 ( 1.177 6.771 -2.574) 7.339 4.447 ( 0.515 2.866 -1.425) 3.242 4.483 ( -1.417 11.462 -4.496) 12.393 4.556 ( -0.213 -1.401 0.692) 1.577 4.584 ( -0.188 -2.060 -1.584) 2.605 4.779 ( 0.824 4.775 2.771) 5.582 4.791 ( 0.261 8.206 1.907) 8.429 5.529 ( 2.584 -4.995 2.542) 6.172 5.597 ( 0.312 -5.860 -2.739) 6.476 5.641 ( -0.606 -9.035 0.287) 9.060 5.663 ( -0.424 -6.194 -1.273) 6.338 6.245 ( 2.382 -0.605 2.521) 3.521 6.298 ( 1.426 -0.672 -1.402) 2.110 6.431 ( -0.173 0.600 1.475) 1.601 6.453 ( 2.704 1.175 0.322) 2.966 6.482 ( -3.503 -1.013 0.752) 3.723 6.513 ( -1.961 -0.688 -1.325) 2.465 6.626 ( -2.667 0.345 0.072) 2.690 6.634 ( -3.631 1.720 -0.902) 4.117 6.659 ( 0.474 3.177 1.762) 3.663 6.667 ( -0.112 2.470 0.639) 2.554 6.720 ( 0.455 0.078 -1.618) 1.682 6.736 ( 0.368 3.050 -2.976) 4.277 6.813 ( 2.525 1.960 1.394) 3.487 6.820 ( 3.686 3.237 0.516) 4.933 6.883 ( -1.576 2.791 1.671) 3.615 6.926 ( -1.451 2.975 -1.584) 3.670 7.020 ( 1.974 3.270 1.621) 4.149 7.082 ( 1.476 5.355 0.287) 5.563 7.096 ( 0.177 0.422 2.208) 2.255 7.185 ( -1.402 5.552 -0.335) 5.736 7.217 ( 3.191 3.043 5.340) 6.926 7.241 ( 0.053 6.201 0.955) 6.275 7.327 ( -0.197 6.316 -1.974) 6.620 7.402 ( -0.398 2.544 -4.706) 5.365 7.550 ( 0.119 0.882 1.657) 1.881 7.562 ( -0.184 1.631 0.673) 1.774 7.684 ( 0.293 -1.485 -0.059) 1.515 7.744 ( -1.157 -1.707 -4.280) 4.751 7.911 ( -1.349 -6.160 0.003) 6.306 7.920 ( -1.587 -5.418 -0.481) 5.666 8.146 ( -0.461 -4.594 0.444) 4.639 8.154 ( -0.421 -5.595 0.080) 5.611 8.527 ( 2.213 -7.371 -1.632) 7.867 8.558 ( 2.445 -7.980 -3.862) 9.196 8.898 ( 1.860 -6.381 5.313) 8.509 8.982 ( -1.101 -7.679 -2.189) 8.060 9.106 ( -0.863 -8.406 1.987) 8.681 9.127 ( -0.215 -9.479 0.493) 9.494 9.257 ( -1.898 -10.662 0.707) 10.853 9.282 ( -3.613 -8.554 -1.195) 9.363 ======================= Grid point 82 (33/42) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( -6.104 12.524 2.910) 14.233 1.821 ( 6.104 12.524 2.910) 14.233 1.934 ( -2.969 15.211 1.554) 15.576 1.934 ( 2.969 15.211 1.554) 15.576 1.999 ( -4.415 12.240 -4.134) 13.653 1.999 ( 4.415 12.240 -4.134) 13.653 2.104 ( -7.848 7.437 -6.675) 12.707 2.104 ( 7.848 7.437 -6.675) 12.707 2.423 ( -4.949 4.946 5.696) 9.022 2.423 ( 4.949 4.946 5.696) 9.022 2.533 ( -2.944 6.610 1.630) 7.417 2.533 ( 2.944 6.610 1.630) 7.417 2.575 ( -4.356 1.888 -3.929) 6.162 2.575 ( 4.356 1.888 -3.929) 6.162 2.826 ( -1.738 4.199 0.072) 4.545 2.826 ( 1.738 4.199 0.072) 4.545 2.904 ( -3.648 3.654 4.082) 6.582 2.904 ( 3.648 3.654 4.082) 6.582 2.976 ( -2.177 4.851 -0.844) 5.383 2.976 ( 2.177 4.851 -0.844) 5.383 3.549 ( -5.401 5.854 3.327) 8.632 3.549 ( 5.401 5.854 3.327) 8.632 3.592 ( -3.312 11.990 3.271) 12.862 3.592 ( 3.312 11.990 3.271) 12.862 3.768 ( -2.271 16.222 -3.574) 16.766 3.768 ( 2.271 16.222 -3.574) 16.766 3.938 ( -1.646 18.140 -4.397) 18.738 3.938 ( 1.646 18.140 -4.397) 18.738 4.142 ( -1.714 0.120 5.581) 5.840 4.142 ( 1.714 0.120 5.581) 5.840 4.273 ( -1.272 4.745 -3.483) 6.022 4.273 ( 1.272 4.745 -3.483) 6.022 4.417 ( -1.320 8.938 -1.376) 9.140 4.417 ( 1.320 8.938 -1.376) 9.140 4.453 ( -0.909 4.363 -2.100) 4.927 4.453 ( 0.909 4.363 -2.100) 4.927 4.569 ( -1.069 0.631 -0.634) 1.394 4.569 ( 1.069 0.631 -0.634) 1.394 4.792 ( -0.282 4.657 1.903) 5.038 4.792 ( 0.282 4.657 1.903) 5.038 5.579 ( -1.916 -4.810 0.844) 5.246 5.579 ( 1.916 -4.810 0.844) 5.246 5.649 ( -0.940 -7.411 -1.339) 7.589 5.649 ( 0.940 -7.411 -1.339) 7.589 6.313 ( -2.513 -1.023 1.470) 3.086 6.313 ( 2.513 -1.023 1.470) 3.086 6.405 ( -1.749 -2.155 -0.102) 2.777 6.405 ( 1.749 -2.155 -0.102) 2.777 6.523 ( -1.459 1.362 0.010) 1.996 6.523 ( 1.459 1.362 0.010) 1.996 6.561 ( -0.578 0.392 -0.324) 0.770 6.561 ( 0.578 0.392 -0.324) 0.770 6.667 ( -0.281 1.869 1.751) 2.576 6.667 ( 0.281 1.869 1.751) 2.576 6.727 ( -0.621 1.041 -2.540) 2.814 6.727 ( 0.621 1.041 -2.540) 2.814 6.854 ( -1.314 2.903 2.515) 4.059 6.854 ( 1.314 2.903 2.515) 4.059 6.907 ( -1.814 3.320 -1.681) 4.140 6.907 ( 1.814 3.320 -1.681) 4.140 7.067 ( -2.764 2.652 0.903) 3.935 7.067 ( 2.764 2.652 0.903) 3.935 7.121 ( -2.856 4.851 -0.270) 5.636 7.121 ( 2.856 4.851 -0.270) 5.636 7.254 ( -2.563 4.927 5.037) 7.498 7.254 ( 2.563 4.927 5.037) 7.498 7.375 ( -4.094 4.559 -3.071) 6.854 7.375 ( 4.094 4.559 -3.071) 6.854 7.536 ( -1.746 0.467 -0.064) 1.809 7.536 ( 1.746 0.467 -0.064) 1.809 7.715 ( -1.997 -0.620 -2.322) 3.124 7.715 ( 1.997 -0.620 -2.322) 3.124 7.899 ( -0.476 -5.999 -0.650) 6.053 7.899 ( 0.476 -5.999 -0.650) 6.053 8.143 ( -0.325 -4.465 -0.136) 4.479 8.143 ( 0.325 -4.465 -0.136) 4.479 8.572 ( -1.283 -8.625 -1.025) 8.780 8.572 ( 1.283 -8.625 -1.025) 8.780 8.947 ( -2.319 -6.953 0.750) 7.368 8.947 ( 2.319 -6.953 0.750) 7.368 9.111 ( -1.273 -8.251 2.247) 8.646 9.111 ( 1.273 -8.251 2.247) 8.646 9.230 ( -0.386 -9.091 -1.242) 9.184 9.230 ( 0.386 -9.091 -1.242) 9.184 ======================= Grid point 85 (34/42) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 0.000 13.616 -0.884) 13.645 2.074 ( 0.000 13.907 -2.423) 14.117 2.129 ( 0.000 12.261 1.651) 12.371 2.179 ( 0.000 11.348 -1.146) 11.406 2.281 ( 0.000 7.221 2.155) 7.536 2.306 ( 0.000 8.464 0.168) 8.465 2.359 ( 0.000 6.457 -0.387) 6.468 2.360 ( 0.000 3.341 2.765) 4.337 2.451 ( 0.000 3.922 5.056) 6.399 2.527 ( 0.000 5.481 3.988) 6.778 2.628 ( 0.000 2.420 -6.942) 7.351 2.659 ( 0.000 5.641 -6.659) 8.727 2.749 ( 0.000 3.726 -0.357) 3.743 2.777 ( 0.000 3.660 -2.484) 4.423 2.924 ( 0.000 1.386 4.098) 4.326 2.962 ( 0.000 4.799 6.794) 8.318 3.001 ( 0.000 9.903 1.366) 9.997 3.022 ( 0.000 4.556 2.698) 5.295 3.047 ( 0.000 0.817 -6.153) 6.207 3.120 ( 0.000 1.569 -1.262) 2.014 3.261 ( 0.000 -2.028 -1.980) 2.835 3.278 ( 0.000 -3.106 -4.732) 5.660 3.632 ( 0.000 -9.584 9.802) 13.709 3.718 ( 0.000 -8.406 4.559) 9.563 3.812 ( 0.000 -11.250 -4.093) 11.972 3.862 ( 0.000 -8.809 -6.811) 11.135 4.094 ( 0.000 2.051 3.477) 4.037 4.117 ( 0.000 -1.205 1.271) 1.751 4.255 ( 0.000 17.779 5.462) 18.599 4.401 ( 0.000 9.042 -5.788) 10.736 4.414 ( 0.000 7.524 2.940) 8.078 4.473 ( 0.000 1.609 -1.369) 2.113 4.477 ( 0.000 8.653 -1.954) 8.871 4.491 ( 0.000 5.970 -2.690) 6.548 4.585 ( 0.000 11.132 -0.328) 11.137 4.588 ( 0.000 9.227 -0.639) 9.249 4.735 ( 0.000 19.389 0.862) 19.408 4.822 ( 0.000 15.441 -5.539) 16.405 5.036 ( 0.000 15.840 5.457) 16.753 5.106 ( 0.000 16.900 -0.082) 16.900 5.383 ( 0.000 -6.587 -0.473) 6.604 5.391 ( 0.000 -9.971 -0.810) 10.003 5.488 ( 0.000 -4.697 2.718) 5.427 5.547 ( 0.000 -5.032 -2.249) 5.511 6.261 ( 0.000 3.214 2.352) 3.982 6.315 ( 0.000 2.874 -1.838) 3.412 6.442 ( 0.000 0.742 0.694) 1.016 6.443 ( 0.000 0.838 0.728) 1.110 6.527 ( 0.000 0.579 1.320) 1.441 6.552 ( 0.000 1.380 -0.701) 1.548 6.597 ( 0.000 -2.992 2.833) 4.120 6.665 ( 0.000 -2.462 -2.315) 3.379 6.711 ( 0.000 2.188 0.476) 2.240 6.747 ( 0.000 2.274 0.274) 2.291 6.752 ( 0.000 4.226 -0.912) 4.323 6.778 ( 0.000 -0.085 0.783) 0.788 6.842 ( 0.000 2.244 -0.776) 2.375 6.854 ( 0.000 5.542 -2.757) 6.190 6.937 ( 0.000 0.771 1.888) 2.040 6.994 ( 0.000 1.046 -2.598) 2.801 6.996 ( 0.000 -0.572 2.264) 2.335 7.072 ( 0.000 -1.422 -0.754) 1.609 7.134 ( 0.000 1.511 0.351) 1.551 7.166 ( 0.000 -0.055 1.709) 1.710 7.334 ( 0.000 2.677 3.092) 4.090 7.346 ( 0.000 3.629 1.782) 4.043 7.413 ( 0.000 3.140 0.960) 3.284 7.487 ( 0.000 1.742 -2.725) 3.234 7.536 ( 0.000 1.670 -2.311) 2.851 7.557 ( 0.000 -0.127 -2.126) 2.130 7.687 ( 0.000 -0.337 1.161) 1.209 7.689 ( 0.000 -2.418 0.874) 2.572 7.832 ( 0.000 -3.729 1.255) 3.935 7.873 ( 0.000 -1.580 -1.961) 2.519 8.055 ( 0.000 -4.320 0.220) 4.326 8.062 ( 0.000 -4.024 -0.402) 4.044 8.357 ( 0.000 -6.440 -2.393) 6.871 8.401 ( 0.000 -5.407 -5.169) 7.480 8.713 ( 0.000 -9.539 4.712) 10.639 8.776 ( 0.000 -12.617 -0.608) 12.632 8.941 ( 0.000 -6.694 1.501) 6.861 8.975 ( 0.000 -6.781 -1.132) 6.874 9.074 ( 0.000 -8.482 3.030) 9.007 9.132 ( 0.000 -9.132 -1.510) 9.256 ======================= Grid point 86 (35/42) ======================= q-point: ( 0.25 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( -0.029 13.808 0.570) 13.819 2.087 ( 1.770 11.975 -3.206) 12.522 2.146 ( 0.982 10.853 1.823) 11.048 2.195 ( 1.298 10.287 -1.750) 10.515 2.235 ( -3.360 8.045 1.988) 8.942 2.276 ( -2.355 8.630 -0.938) 8.995 2.311 ( -3.864 7.335 1.285) 8.390 2.346 ( -1.954 5.204 0.477) 5.579 2.480 ( 1.828 2.403 3.244) 4.432 2.513 ( -4.632 4.859 -4.304) 7.975 2.553 ( 1.081 4.270 0.752) 4.469 2.653 ( -0.920 4.562 -3.245) 5.673 2.760 ( -1.225 6.175 -0.081) 6.296 2.775 ( -2.544 4.587 -1.179) 5.376 2.883 ( 0.586 1.967 4.264) 4.732 2.936 ( -1.610 4.318 1.022) 4.720 2.952 ( -0.479 6.993 4.794) 8.492 3.036 ( 1.758 7.877 0.966) 8.128 3.076 ( -3.501 4.218 -0.348) 5.493 3.100 ( -0.059 3.362 -1.529) 3.694 3.367 ( 8.207 -4.227 -2.216) 9.494 3.382 ( 7.917 -7.859 -4.916) 12.190 3.592 ( -3.274 -8.039 4.668) 9.856 3.678 ( -3.781 -9.404 -0.368) 10.142 3.837 ( 1.248 -9.629 -0.976) 9.758 3.866 ( 0.383 -6.202 -2.076) 6.552 4.102 ( 0.696 -1.332 2.418) 2.847 4.119 ( 0.570 -1.376 0.980) 1.783 4.296 ( 3.238 18.655 5.032) 19.591 4.400 ( -1.492 11.073 2.814) 11.522 4.414 ( 1.221 6.965 -4.419) 8.338 4.464 ( -0.496 1.575 -2.137) 2.700 4.471 ( -0.246 7.703 -0.632) 7.733 4.501 ( 0.963 8.120 -1.129) 8.254 4.585 ( 0.053 6.359 -0.169) 6.361 4.603 ( 0.156 8.964 -0.849) 9.006 4.752 ( 1.534 19.207 -0.809) 19.285 4.815 ( -0.792 16.318 -5.153) 17.131 5.022 ( -0.736 14.476 4.264) 15.109 5.077 ( -2.399 15.360 0.085) 15.546 5.416 ( 3.019 -5.485 0.535) 6.284 5.441 ( 3.787 -7.053 -1.112) 8.082 5.501 ( 1.039 -2.844 2.631) 4.012 5.559 ( 0.586 -3.665 -2.148) 4.289 6.255 ( 0.273 1.753 2.168) 2.801 6.302 ( -0.448 1.356 -1.478) 2.055 6.434 ( -2.968 -0.002 1.402) 3.282 6.457 ( -3.929 -1.157 -0.197) 4.100 6.471 ( 0.656 0.780 1.635) 1.926 6.505 ( -1.474 0.188 -0.924) 1.749 6.581 ( -1.604 -2.572 2.234) 3.765 6.628 ( -3.370 -1.791 -1.350) 4.048 6.720 ( 0.236 2.233 -0.366) 2.275 6.729 ( -0.195 1.549 -1.283) 2.021 6.738 ( -0.904 2.819 2.065) 3.609 6.807 ( -2.169 3.187 -2.704) 4.709 6.851 ( 2.900 1.750 2.689) 4.325 6.895 ( 4.885 4.239 -0.901) 6.530 6.932 ( -0.261 2.120 1.214) 2.457 6.973 ( -0.531 1.831 -1.559) 2.463 7.032 ( 2.746 -0.474 -0.304) 2.803 7.078 ( -0.241 -1.102 -2.102) 2.386 7.175 ( 3.156 2.453 2.622) 4.780 7.225 ( 3.713 -0.365 0.827) 3.821 7.285 ( -2.241 1.978 2.786) 4.086 7.332 ( -2.289 2.685 -1.660) 3.899 7.420 ( 0.353 2.817 1.016) 3.015 7.462 ( -0.707 3.316 -1.116) 3.569 7.565 ( 2.245 0.582 1.872) 2.981 7.597 ( -3.313 0.876 1.108) 3.601 7.631 ( -0.148 -3.152 -0.358) 3.175 7.687 ( 0.348 -2.594 -4.346) 5.073 7.807 ( -1.526 -3.075 1.420) 3.715 7.864 ( -1.114 -1.236 -2.809) 3.264 8.054 ( -0.124 -4.559 -0.110) 4.562 8.059 ( -0.311 -4.127 -0.542) 4.174 8.383 ( 2.112 -6.124 -1.329) 6.613 8.421 ( 1.168 -5.596 -3.746) 6.835 8.721 ( 0.816 -10.274 3.876) 11.011 8.767 ( -0.856 -12.361 0.118) 12.391 8.950 ( 0.981 -5.909 1.547) 6.186 8.980 ( 0.484 -5.996 -0.601) 6.045 9.058 ( -1.216 -8.349 1.987) 8.668 9.106 ( -2.344 -8.309 -1.512) 8.765 ======================= Grid point 87 (36/42) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( -2.707 11.520 1.534) 11.933 2.079 ( 2.707 11.520 1.534) 11.933 2.184 ( -2.292 8.244 -0.720) 8.586 2.184 ( 2.292 8.244 -0.720) 8.586 2.245 ( -2.261 10.972 -1.116) 11.258 2.245 ( 2.261 10.972 -1.116) 11.258 2.257 ( -2.637 7.580 -3.089) 8.600 2.257 ( 2.637 7.580 -3.089) 8.600 2.487 ( -0.994 2.226 3.591) 4.340 2.487 ( 0.994 2.226 3.591) 4.340 2.613 ( -3.379 2.657 -3.548) 5.574 2.613 ( 3.379 2.657 -3.548) 5.574 2.726 ( -1.029 10.652 0.954) 10.744 2.726 ( 1.029 10.652 0.954) 10.744 2.921 ( -0.816 1.803 7.141) 7.411 2.921 ( 0.816 1.803 7.141) 7.411 2.988 ( -4.137 7.207 -1.359) 8.420 2.988 ( 4.137 7.207 -1.359) 8.420 3.076 ( -1.859 4.775 0.036) 5.124 3.076 ( 1.859 4.775 0.036) 5.124 3.499 ( -4.335 -7.545 -1.468) 8.824 3.499 ( 4.335 -7.545 -1.468) 8.824 3.565 ( -6.569 -9.039 -3.268) 11.642 3.565 ( 6.569 -9.039 -3.268) 11.642 3.859 ( -1.062 -4.815 0.245) 4.937 3.859 ( 1.062 -4.815 0.245) 4.937 4.121 ( -0.729 -3.445 1.412) 3.794 4.121 ( 0.729 -3.445 1.412) 3.794 4.359 ( -2.434 14.984 3.651) 15.614 4.359 ( 2.434 14.984 3.651) 15.614 4.443 ( -1.348 4.973 -2.933) 5.928 4.443 ( 1.348 4.973 -2.933) 5.928 4.496 ( -1.886 8.527 1.587) 8.876 4.496 ( 1.886 8.527 1.587) 8.876 4.590 ( -0.998 5.574 -1.704) 5.914 4.590 ( 0.998 5.574 -1.704) 5.914 4.788 ( -1.700 17.712 -3.504) 18.135 4.788 ( 1.700 17.712 -3.504) 18.135 5.030 ( -1.636 13.986 1.738) 14.188 5.030 ( 1.636 13.986 1.738) 14.188 5.474 ( -1.582 -4.160 1.502) 4.698 5.474 ( 1.582 -4.160 1.502) 4.698 5.541 ( -2.513 -1.945 -1.305) 3.435 5.541 ( 2.513 -1.945 -1.305) 3.435 6.302 ( -3.104 0.214 1.228) 3.345 6.302 ( 3.104 0.214 1.228) 3.345 6.355 ( -1.991 -2.073 -0.171) 2.880 6.355 ( 1.991 -2.073 -0.171) 2.880 6.523 ( -1.929 -0.667 0.879) 2.222 6.523 ( 1.929 -0.667 0.879) 2.222 6.552 ( -2.567 -0.714 0.052) 2.665 6.552 ( 2.567 -0.714 0.052) 2.665 6.721 ( -0.408 2.633 0.701) 2.755 6.721 ( 0.408 2.633 0.701) 2.755 6.754 ( -1.968 1.902 -1.575) 3.158 6.754 ( 1.968 1.902 -1.575) 3.158 6.904 ( -1.946 1.726 2.502) 3.609 6.904 ( 1.946 1.726 2.502) 3.609 6.982 ( -1.222 3.843 -2.290) 4.638 6.982 ( 1.222 3.843 -2.290) 4.638 7.075 ( -0.195 -0.241 -0.924) 0.975 7.075 ( 0.195 -0.241 -0.924) 0.975 7.197 ( -1.707 1.944 0.302) 2.605 7.197 ( 1.707 1.944 0.302) 2.605 7.323 ( -4.012 1.656 4.699) 6.397 7.323 ( 4.012 1.656 4.699) 6.397 7.439 ( -5.375 1.301 -3.999) 6.825 7.439 ( 5.375 1.301 -3.999) 6.825 7.537 ( -1.441 -0.181 1.414) 2.027 7.537 ( 1.441 -0.181 1.414) 2.027 7.682 ( -3.200 -2.016 0.254) 3.791 7.682 ( 3.200 -2.016 0.254) 3.791 7.820 ( -2.732 -1.862 -2.788) 4.325 7.820 ( 2.732 -1.862 -2.788) 4.325 8.053 ( -0.141 -4.406 -0.599) 4.449 8.053 ( 0.141 -4.406 -0.599) 4.449 8.422 ( -1.193 -5.866 -1.310) 6.128 8.422 ( 1.193 -5.866 -1.310) 6.128 8.744 ( -1.252 -11.540 1.866) 11.756 8.744 ( 1.252 -11.540 1.866) 11.756 8.978 ( -1.207 -5.256 1.335) 5.556 8.978 ( 1.207 -5.256 1.335) 5.556 9.055 ( -1.684 -7.784 -0.908) 8.016 9.055 ( 1.684 -7.784 -0.908) 8.016 ======================= Grid point 90 (37/42) ======================= q-point: ( 0.00 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.265 ( 0.000 5.894 0.250) 5.899 2.275 ( 0.000 5.407 -0.538) 5.434 2.299 ( 0.000 3.947 1.639) 4.274 2.336 ( 0.000 3.183 -1.069) 3.358 2.412 ( 0.000 5.299 3.445) 6.320 2.426 ( 0.000 5.378 3.279) 6.299 2.460 ( 0.000 3.902 -0.314) 3.914 2.462 ( 0.000 3.268 -0.665) 3.335 2.549 ( 0.000 6.226 3.770) 7.278 2.638 ( 0.000 5.123 0.396) 5.138 2.681 ( 0.000 2.993 -3.239) 4.410 2.773 ( 0.000 4.367 -4.132) 6.012 2.787 ( 0.000 0.491 -0.904) 1.029 2.878 ( 0.000 3.981 -3.997) 5.641 2.925 ( 0.000 -0.424 3.140) 3.168 2.976 ( 0.000 1.775 2.069) 2.726 3.015 ( 0.000 0.643 -2.962) 3.031 3.072 ( 0.000 -6.134 -6.343) 8.824 3.211 ( 0.000 4.483 5.494) 7.091 3.239 ( 0.000 5.443 2.052) 5.817 3.263 ( 0.000 3.754 0.986) 3.882 3.303 ( 0.000 9.032 -3.258) 9.602 3.415 ( 0.000 -6.650 8.722) 10.969 3.551 ( 0.000 -13.066 -4.458) 13.805 3.560 ( 0.000 -5.398 -2.490) 5.944 3.664 ( 0.000 -8.636 -7.325) 11.324 4.007 ( 0.000 -6.261 4.991) 8.007 4.014 ( 0.000 -7.061 4.112) 8.171 4.435 ( 0.000 0.354 0.344) 0.493 4.455 ( 0.000 -1.108 -1.225) 1.652 4.463 ( 0.000 1.733 1.305) 2.170 4.514 ( 0.000 2.182 -2.467) 3.294 4.660 ( 0.000 2.224 2.016) 3.002 4.690 ( 0.000 6.266 -0.580) 6.293 4.783 ( 0.000 9.295 0.339) 9.301 4.799 ( 0.000 6.567 -2.283) 6.953 5.086 ( 0.000 9.608 -0.630) 9.629 5.110 ( 0.000 14.843 -0.903) 14.870 5.228 ( 0.000 2.618 0.060) 2.619 5.255 ( 0.000 0.822 -1.735) 1.920 5.382 ( 0.000 6.941 1.387) 7.078 5.397 ( 0.000 7.908 1.319) 8.017 5.448 ( 0.000 -0.620 1.217) 1.366 5.469 ( 0.000 -2.141 -1.114) 2.413 6.348 ( 0.000 4.479 1.798) 4.827 6.395 ( 0.000 3.846 -2.062) 4.364 6.451 ( 0.000 0.074 0.601) 0.605 6.456 ( 0.000 0.371 0.452) 0.585 6.548 ( 0.000 0.876 2.012) 2.194 6.564 ( 0.000 0.813 2.957) 3.067 6.585 ( 0.000 1.178 -1.110) 1.618 6.622 ( 0.000 -1.322 -1.320) 1.868 6.757 ( 0.000 2.174 1.099) 2.437 6.775 ( 0.000 0.637 1.036) 1.216 6.780 ( 0.000 0.581 2.652) 2.715 6.817 ( 0.000 1.881 -1.890) 2.667 6.901 ( 0.000 2.436 2.389) 3.411 6.946 ( 0.000 2.695 -2.235) 3.502 6.967 ( 0.000 2.986 0.336) 3.004 6.996 ( 0.000 -0.733 -2.829) 2.923 7.008 ( 0.000 2.297 -1.017) 2.512 7.036 ( 0.000 -2.070 -3.846) 4.367 7.127 ( 0.000 -3.339 0.816) 3.437 7.131 ( 0.000 -1.549 -0.515) 1.632 7.376 ( 0.000 1.555 5.446) 5.664 7.389 ( 0.000 1.379 3.359) 3.631 7.462 ( 0.000 1.168 4.093) 4.256 7.498 ( 0.000 -0.424 -0.066) 0.429 7.565 ( 0.000 0.883 -4.549) 4.633 7.570 ( 0.000 1.212 -4.334) 4.500 7.664 ( 0.000 -0.355 0.595) 0.693 7.684 ( 0.000 -0.468 -1.403) 1.479 7.793 ( 0.000 0.336 2.216) 2.242 7.858 ( 0.000 0.380 -2.919) 2.944 7.953 ( 0.000 -5.315 -0.263) 5.322 7.980 ( 0.000 -3.936 -1.926) 4.382 8.263 ( 0.000 -2.041 -0.048) 2.041 8.305 ( 0.000 -2.970 -3.658) 4.712 8.498 ( 0.000 -10.203 1.739) 10.350 8.509 ( 0.000 -12.093 1.092) 12.142 8.833 ( 0.000 -3.728 0.818) 3.817 8.851 ( 0.000 -4.702 -0.731) 4.758 8.934 ( 0.000 -4.773 2.307) 5.301 8.964 ( 0.000 -6.371 -0.195) 6.374 ======================= Grid point 91 (38/42) ======================= q-point: ( 0.25 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( -0.608 5.972 0.566) 6.029 2.274 ( 0.334 4.902 -0.542) 4.943 2.288 ( -1.421 3.809 1.676) 4.397 2.329 ( -0.939 2.475 -0.765) 2.756 2.386 ( -0.627 6.530 1.815) 6.807 2.424 ( -1.284 5.006 -0.649) 5.209 2.439 ( -0.098 4.753 1.735) 5.061 2.463 ( -0.904 3.995 -0.627) 4.144 2.556 ( 0.613 6.139 3.433) 7.061 2.590 ( -4.659 5.080 -1.682) 7.095 2.667 ( 1.266 5.482 -0.673) 5.666 2.729 ( -2.355 3.148 -2.292) 4.551 2.819 ( 2.432 -0.324 3.902) 4.609 2.907 ( -0.639 4.512 -0.750) 4.618 2.942 ( 1.822 5.582 1.780) 6.136 3.002 ( 2.880 3.221 -0.270) 4.329 3.063 ( 3.164 -1.988 -2.745) 4.636 3.109 ( 0.493 -6.067 -4.894) 7.811 3.134 ( -2.347 2.577 3.075) 4.648 3.242 ( -1.487 4.967 -1.513) 5.401 3.271 ( 1.622 6.717 1.867) 7.158 3.328 ( 2.639 2.631 -2.295) 4.376 3.422 ( -1.330 -5.848 -1.416) 6.162 3.478 ( -5.163 -8.143 -4.774) 10.760 3.616 ( 5.340 -9.054 3.583) 11.105 3.712 ( 2.651 -7.389 -2.932) 8.380 3.978 ( -1.913 -8.296 4.526) 9.643 4.000 ( -1.630 -8.495 3.317) 9.265 4.433 ( 0.084 0.322 0.120) 0.353 4.450 ( 0.039 -0.522 -1.058) 1.181 4.467 ( -0.205 0.451 1.225) 1.321 4.506 ( -1.129 0.563 -1.568) 2.013 4.676 ( 1.713 3.790 1.336) 4.368 4.707 ( 1.491 7.079 -0.884) 7.288 4.762 ( -1.669 7.220 -0.021) 7.411 4.786 ( -1.277 6.588 -1.280) 6.832 5.095 ( 0.887 10.584 -0.457) 10.631 5.119 ( 0.433 14.521 -1.282) 14.584 5.219 ( 0.086 5.016 1.210) 5.161 5.266 ( -0.678 3.988 -2.395) 4.701 5.432 ( 3.787 6.155 1.221) 7.329 5.436 ( 3.905 5.182 0.641) 6.520 5.493 ( 3.788 0.780 1.045) 4.006 5.514 ( 3.438 -0.954 -0.728) 3.642 6.314 ( -2.169 3.535 1.542) 4.425 6.355 ( -3.083 3.186 -1.722) 4.756 6.428 ( -4.317 -1.549 0.332) 4.599 6.432 ( -4.293 -0.391 0.131) 4.312 6.502 ( -0.992 2.221 1.455) 2.834 6.521 ( -2.035 1.106 0.067) 2.317 6.546 ( -1.375 -0.592 2.672) 3.063 6.591 ( -2.491 -1.536 -0.732) 3.017 6.757 ( 0.090 1.251 0.056) 1.256 6.761 ( 0.621 1.608 0.326) 1.754 6.787 ( -0.516 2.066 3.269) 3.902 6.865 ( -1.163 -0.356 4.494) 4.656 6.876 ( 0.852 3.336 -3.398) 4.837 6.962 ( -0.071 1.261 -0.012) 1.263 6.981 ( 1.334 1.189 -3.785) 4.185 7.016 ( 3.680 3.269 -1.116) 5.047 7.033 ( 1.594 -0.466 -1.927) 2.544 7.063 ( 2.744 1.661 -2.041) 3.802 7.182 ( 5.154 -1.834 0.821) 5.532 7.192 ( 4.758 -2.306 -0.219) 5.292 7.313 ( -4.086 1.586 3.076) 5.355 7.370 ( -5.169 1.316 -1.326) 5.496 7.444 ( 1.363 -0.244 4.816) 5.011 7.531 ( -1.799 2.736 0.706) 3.350 7.549 ( 0.789 -3.533 0.586) 3.667 7.580 ( -2.449 -0.232 0.989) 2.651 7.598 ( -3.388 0.309 -1.028) 3.554 7.664 ( 0.783 -0.733 -4.139) 4.276 7.785 ( -0.255 1.162 1.089) 1.613 7.852 ( -1.106 0.371 -3.386) 3.582 7.951 ( 0.037 -5.169 -0.885) 5.245 7.973 ( -0.618 -4.139 -2.093) 4.679 8.293 ( 2.340 -2.031 0.152) 3.102 8.327 ( 1.331 -2.785 -2.710) 4.107 8.500 ( 0.226 -10.144 1.842) 10.312 8.511 ( 0.038 -11.379 1.115) 11.433 8.849 ( 1.443 -3.615 0.967) 4.011 8.869 ( 1.544 -4.483 -0.624) 4.782 8.921 ( -1.178 -4.569 2.068) 5.152 8.951 ( -1.280 -5.968 -0.428) 6.119 ======================= Grid point 92 (39/42) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( -0.865 5.149 1.620) 5.467 2.257 ( 0.865 5.149 1.620) 5.467 2.297 ( -1.766 2.958 -1.356) 3.702 2.297 ( 1.766 2.958 -1.356) 3.702 2.403 ( -1.823 6.016 0.540) 6.309 2.403 ( 1.823 6.016 0.540) 6.309 2.434 ( -1.144 5.846 -1.376) 6.114 2.434 ( 1.144 5.846 -1.376) 6.114 2.557 ( -0.429 5.739 3.291) 6.630 2.557 ( 0.429 5.739 3.291) 6.630 2.691 ( -1.740 4.933 -2.606) 5.844 2.691 ( 1.740 4.933 -2.606) 5.844 2.871 ( -2.510 -0.902 5.031) 5.694 2.871 ( 2.510 -0.902 5.031) 5.694 2.997 ( -3.463 9.458 3.122) 10.544 2.997 ( 3.463 9.458 3.122) 10.544 3.094 ( -3.075 -0.571 -1.333) 3.399 3.094 ( 3.075 -0.571 -1.333) 3.399 3.179 ( -4.393 1.347 -6.580) 8.026 3.179 ( 4.393 1.347 -6.580) 8.026 3.345 ( -4.476 -0.935 -1.688) 4.874 3.345 ( 4.476 -0.935 -1.688) 4.874 3.395 ( -3.307 -5.193 -3.401) 7.033 3.395 ( 3.307 -5.193 -3.401) 7.033 3.718 ( -2.920 -6.889 3.164) 8.124 3.718 ( 2.920 -6.889 3.164) 8.124 3.963 ( -0.999 -10.603 2.674) 10.980 3.963 ( 0.999 -10.603 2.674) 10.980 4.443 ( -0.802 0.295 0.087) 0.859 4.443 ( 0.802 0.295 0.087) 0.859 4.475 ( -1.371 -0.490 -0.463) 1.528 4.475 ( 1.371 -0.490 -0.463) 1.528 4.719 ( -1.924 5.407 0.017) 5.739 4.719 ( 1.924 5.407 0.017) 5.739 4.750 ( -1.852 6.658 -0.408) 6.923 4.750 ( 1.852 6.658 -0.408) 6.923 5.116 ( -0.809 13.040 -0.744) 13.086 5.116 ( 0.809 13.040 -0.744) 13.086 5.236 ( -1.531 6.079 -0.611) 6.299 5.236 ( 1.531 6.079 -0.611) 6.299 5.490 ( -0.367 4.786 0.844) 4.873 5.490 ( 0.367 4.786 0.844) 4.873 5.553 ( -0.751 1.769 -0.106) 1.925 5.553 ( 0.751 1.769 -0.106) 1.925 6.318 ( -3.312 1.056 0.539) 3.518 6.318 ( 3.312 1.056 0.539) 3.518 6.334 ( -1.892 -0.057 -0.481) 1.953 6.334 ( 1.892 -0.057 -0.481) 1.953 6.516 ( -1.104 0.222 1.671) 2.015 6.516 ( 1.104 0.222 1.671) 2.015 6.539 ( -2.027 -0.468 0.433) 2.125 6.539 ( 2.027 -0.468 0.433) 2.125 6.768 ( -0.954 1.973 1.415) 2.609 6.768 ( 0.954 1.973 1.415) 2.609 6.798 ( -2.751 1.765 0.510) 3.308 6.798 ( 2.751 1.765 0.510) 3.308 6.928 ( -2.285 1.033 0.345) 2.531 6.928 ( 2.285 1.033 0.345) 2.531 7.015 ( -1.491 -1.351 -4.192) 4.650 7.015 ( 1.491 -1.351 -4.192) 4.650 7.126 ( -1.742 5.492 0.027) 5.762 7.126 ( 1.742 5.492 0.027) 5.762 7.218 ( -1.088 0.519 0.180) 1.218 7.218 ( 1.088 0.519 0.180) 1.218 7.322 ( -3.789 -1.117 2.579) 4.717 7.322 ( 3.789 -1.117 2.579) 4.717 7.419 ( -4.899 -3.126 -1.677) 6.049 7.419 ( 4.899 -3.126 -1.677) 6.049 7.554 ( -2.230 1.820 1.039) 3.060 7.554 ( 2.230 1.820 1.039) 3.060 7.643 ( -3.245 -1.935 1.626) 4.113 7.643 ( 3.245 -1.935 1.626) 4.113 7.811 ( -2.400 1.115 -3.100) 4.076 7.811 ( 2.400 1.115 -3.100) 4.076 7.959 ( -0.623 -4.590 -1.925) 5.017 7.959 ( 0.623 -4.590 -1.925) 5.017 8.333 ( -1.036 -2.374 -0.764) 2.700 8.333 ( 1.036 -2.374 -0.764) 2.700 8.507 ( -0.365 -10.386 1.467) 10.495 8.507 ( 0.365 -10.386 1.467) 10.495 8.883 ( -1.517 -3.553 1.385) 4.104 8.883 ( 1.517 -3.553 1.385) 4.104 8.915 ( -1.895 -5.310 -0.506) 5.661 8.915 ( 1.895 -5.310 -0.506) 5.661 ======================= Grid point 95 (40/42) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( 0.000 -0.370 0.141) 0.396 2.325 ( 0.000 0.370 0.141) 0.396 2.341 ( 0.000 -1.150 -0.414) 1.222 2.341 ( 0.000 1.150 -0.414) 1.222 2.482 ( 0.000 -1.032 1.888) 2.151 2.482 ( 0.000 1.032 1.888) 2.151 2.492 ( 0.000 -0.264 0.349) 0.438 2.492 ( 0.000 0.264 0.349) 0.438 2.693 ( 0.000 -4.114 2.647) 4.892 2.693 ( 0.000 4.114 2.647) 4.892 2.748 ( 0.000 -4.452 0.592) 4.491 2.748 ( 0.000 4.452 0.592) 4.491 2.845 ( 0.000 -3.993 -2.000) 4.466 2.845 ( 0.000 3.993 -2.000) 4.466 2.934 ( 0.000 -3.526 -3.853) 5.223 2.934 ( 0.000 3.526 -3.853) 5.223 3.073 ( 0.000 -3.196 0.763) 3.286 3.073 ( 0.000 3.196 0.763) 3.286 3.243 ( 0.000 -0.275 5.153) 5.160 3.243 ( 0.000 0.275 5.153) 5.160 3.313 ( 0.000 -6.556 -2.472) 7.007 3.313 ( 0.000 6.556 -2.472) 7.007 3.430 ( 0.000 -0.411 -6.867) 6.879 3.430 ( 0.000 0.411 -6.867) 6.879 3.561 ( 0.000 -2.538 -0.416) 2.572 3.561 ( 0.000 2.538 -0.416) 2.572 3.907 ( 0.000 -0.111 5.740) 5.741 3.907 ( 0.000 0.111 5.740) 5.741 4.439 ( 0.000 -0.310 0.059) 0.316 4.439 ( 0.000 0.310 0.059) 0.316 4.500 ( 0.000 -2.271 0.683) 2.372 4.500 ( 0.000 2.271 0.683) 2.372 4.690 ( 0.000 -2.130 -0.979) 2.345 4.690 ( 0.000 2.130 -0.979) 2.345 4.865 ( 0.000 -0.462 -2.403) 2.447 4.865 ( 0.000 0.462 -2.403) 2.447 5.251 ( 0.000 -3.763 0.473) 3.792 5.251 ( 0.000 3.763 0.473) 3.792 5.291 ( 0.000 -2.158 -0.781) 2.295 5.291 ( 0.000 2.158 -0.781) 2.295 5.429 ( 0.000 -0.603 1.044) 1.206 5.429 ( 0.000 0.603 1.044) 1.206 5.472 ( 0.000 -1.576 0.467) 1.644 5.472 ( 0.000 1.576 0.467) 1.644 6.417 ( 0.000 -1.762 0.524) 1.838 6.417 ( 0.000 1.762 0.524) 1.838 6.456 ( 0.000 -0.384 -0.128) 0.405 6.456 ( 0.000 0.384 -0.128) 0.405 6.578 ( 0.000 -1.609 0.131) 1.615 6.578 ( 0.000 1.609 0.131) 1.615 6.602 ( 0.000 -1.564 1.344) 2.062 6.602 ( 0.000 1.564 1.344) 2.062 6.780 ( 0.000 -0.125 1.935) 1.939 6.780 ( 0.000 0.125 1.935) 1.939 6.812 ( 0.000 -1.930 1.425) 2.399 6.812 ( 0.000 1.930 1.425) 2.399 6.957 ( 0.000 -2.695 -0.724) 2.790 6.957 ( 0.000 2.695 -0.724) 2.790 6.989 ( 0.000 -2.053 -3.420) 3.989 6.989 ( 0.000 2.053 -3.420) 3.989 7.044 ( 0.000 -3.515 -0.465) 3.546 7.044 ( 0.000 3.515 -0.465) 3.546 7.079 ( 0.000 -2.917 -1.564) 3.310 7.079 ( 0.000 2.917 -1.564) 3.310 7.402 ( 0.000 -0.640 6.715) 6.745 7.402 ( 0.000 0.640 6.715) 6.745 7.477 ( 0.000 -1.110 1.006) 1.498 7.477 ( 0.000 1.110 1.006) 1.498 7.582 ( 0.000 -0.241 -4.575) 4.581 7.582 ( 0.000 0.241 -4.575) 4.581 7.665 ( 0.000 -0.678 -0.702) 0.976 7.665 ( 0.000 0.678 -0.702) 0.976 7.845 ( 0.000 -3.960 0.109) 3.961 7.845 ( 0.000 3.960 0.109) 3.961 7.903 ( 0.000 -3.009 -3.022) 4.265 7.903 ( 0.000 3.010 -3.022) 4.265 8.285 ( 0.000 -2.468 1.086) 2.697 8.285 ( 0.000 2.468 1.086) 2.697 8.346 ( 0.000 -1.286 -0.472) 1.369 8.346 ( 0.000 1.286 -0.472) 1.369 8.796 ( 0.000 -0.419 0.105) 0.432 8.796 ( 0.000 0.419 0.105) 0.432 8.888 ( 0.000 -0.678 1.068) 1.264 8.888 ( 0.000 0.678 1.068) 1.264 ======================= Grid point 97 (41/42) ======================= q-point: ( 0.25 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.320 ( -0.435 -0.340 0.132) 0.568 2.320 ( -0.435 0.340 0.132) 0.568 2.332 ( -0.891 -1.037 0.006) 1.367 2.332 ( -0.891 1.037 0.006) 1.367 2.466 ( -0.543 -0.823 1.231) 1.577 2.466 ( -0.543 0.823 1.231) 1.577 2.491 ( -0.250 -0.597 0.272) 0.702 2.491 ( -0.250 0.597 0.272) 0.702 2.689 ( -0.357 -1.661 3.440) 3.836 2.689 ( -0.357 1.661 3.440) 3.836 2.738 ( -0.506 -4.618 1.899) 5.019 2.738 ( -0.506 4.618 1.899) 5.019 2.870 ( 1.956 -6.886 -3.168) 7.828 2.870 ( 1.956 6.886 -3.168) 7.828 2.956 ( 0.135 -4.401 -0.613) 4.446 2.956 ( 0.135 4.401 -0.613) 4.446 3.075 ( 2.117 -1.686 -3.024) 4.058 3.075 ( 2.117 1.686 -3.024) 4.058 3.256 ( -1.878 -6.802 -0.869) 7.110 3.256 ( -1.878 6.802 -0.869) 7.110 3.306 ( 1.474 -1.527 -0.692) 2.232 3.306 ( 1.474 1.527 -0.692) 2.232 3.409 ( -1.295 -0.861 -3.654) 3.972 3.409 ( -1.295 0.861 -3.654) 3.972 3.617 ( 4.570 -3.890 0.766) 6.050 3.617 ( 4.570 3.890 0.766) 6.050 3.850 ( -4.981 -1.229 5.580) 7.580 3.850 ( -4.981 1.229 5.580) 7.580 4.437 ( 0.197 -0.399 -0.086) 0.453 4.437 ( 0.197 0.399 -0.086) 0.453 4.485 ( -1.369 -1.521 0.522) 2.112 4.485 ( -1.369 1.521 0.522) 2.112 4.726 ( 2.752 -1.836 -0.658) 3.373 4.726 ( 2.752 1.836 -0.658) 3.373 4.838 ( -2.286 -0.972 -1.972) 3.172 4.838 ( -2.286 0.972 -1.972) 3.172 5.257 ( 0.946 -2.707 0.252) 2.879 5.257 ( 0.946 2.707 0.252) 2.879 5.312 ( 0.462 -2.349 -0.849) 2.540 5.312 ( 0.462 2.349 -0.849) 2.540 5.494 ( 4.982 -0.475 0.627) 5.044 5.494 ( 4.982 0.475 0.627) 5.044 5.506 ( 3.449 -0.892 0.615) 3.615 5.506 ( 3.449 0.892 0.615) 3.615 6.379 ( -3.516 -2.225 0.449) 4.185 6.379 ( -3.516 2.225 0.449) 4.185 6.415 ( -4.401 -1.257 -0.919) 4.668 6.415 ( -4.401 1.257 -0.919) 4.668 6.536 ( -1.936 -0.224 1.492) 2.454 6.536 ( -1.936 0.224 1.492) 2.454 6.558 ( -2.391 -1.768 0.958) 3.124 6.558 ( -2.391 1.768 0.958) 3.124 6.776 ( 0.545 -0.312 1.150) 1.310 6.776 ( 0.545 0.312 1.150) 1.310 6.832 ( -0.003 -2.176 4.219) 4.747 6.832 ( -0.003 2.176 4.219) 4.747 6.950 ( -0.365 -3.045 -4.069) 5.095 6.950 ( -0.365 3.045 -4.069) 5.095 6.993 ( -0.380 -2.002 -2.882) 3.530 6.993 ( -0.380 2.002 -2.882) 3.530 7.106 ( 5.327 -3.729 0.650) 6.535 7.106 ( 5.327 3.729 0.650) 6.535 7.138 ( 5.773 -2.846 -1.621) 6.637 7.138 ( 5.773 2.846 -1.621) 6.637 7.361 ( -4.317 -2.456 2.964) 5.783 7.361 ( -4.317 2.456 2.964) 5.784 7.468 ( -1.795 -3.412 1.345) 4.083 7.468 ( -1.795 3.412 1.345) 4.083 7.569 ( -2.178 -1.113 1.199) 2.724 7.569 ( -2.178 1.113 1.199) 2.724 7.630 ( -0.715 -2.193 -2.219) 3.200 7.630 ( -0.715 2.193 -2.219) 3.200 7.849 ( 0.460 -4.357 -0.912) 4.475 7.849 ( 0.460 4.357 -0.912) 4.475 7.892 ( -1.017 -3.266 -3.254) 4.721 7.892 ( -1.017 3.266 -3.254) 4.721 8.314 ( 2.121 -2.529 0.978) 3.442 8.314 ( 2.121 2.529 0.978) 3.442 8.351 ( 0.302 -1.525 -0.144) 1.561 8.351 ( 0.302 1.525 -0.144) 1.561 8.813 ( 1.547 -0.486 0.213) 1.635 8.813 ( 1.547 0.486 0.213) 1.635 8.879 ( -0.946 -0.745 0.882) 1.492 8.879 ( -0.946 0.745 0.882) 1.492 ======================= Grid point 99 (42/42) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.316 ( -0.269 -0.938 0.177) 0.991 2.316 ( 0.230 -0.935 0.177) 0.979 2.316 ( -0.230 0.935 0.177) 0.979 2.316 ( 0.269 0.938 0.177) 0.991 2.476 ( -0.928 -0.931 0.315) 1.351 2.476 ( 0.272 -0.818 0.315) 0.918 2.476 ( -0.272 0.818 0.315) 0.918 2.476 ( 0.928 0.931 0.315) 1.351 2.707 ( -1.715 -5.991 4.756) 7.839 2.707 ( 1.447 -5.973 4.756) 7.771 2.707 ( -1.447 5.973 4.756) 7.771 2.707 ( 1.715 5.991 4.756) 7.839 2.923 ( -2.791 -9.249 -3.525) 10.285 2.923 ( 2.786 -9.249 -3.525) 10.283 2.923 ( -2.786 9.249 -3.525) 10.283 2.923 ( 2.791 9.249 -3.525) 10.285 3.162 ( -5.384 -4.886 -4.148) 8.370 3.162 ( 5.349 -4.876 -4.148) 8.342 3.162 ( -5.349 4.876 -4.148) 8.342 3.162 ( 5.384 4.886 -4.148) 8.370 3.369 ( -2.269 -4.826 -0.698) 5.378 3.369 ( 1.113 -4.723 -0.698) 4.903 3.369 ( -1.113 4.723 -0.698) 4.903 3.369 ( 2.269 4.826 -0.698) 5.378 3.729 ( -3.304 -9.286 3.762) 10.549 3.729 ( -0.079 -9.138 3.762) 9.882 3.729 ( 0.079 9.138 3.762) 9.882 3.729 ( 3.304 9.286 3.762) 10.549 4.454 ( -1.239 -0.903 0.159) 1.541 4.454 ( 0.111 -0.659 0.159) 0.687 4.454 ( -0.111 0.659 0.159) 0.687 4.454 ( 1.239 0.903 0.159) 1.541 4.784 ( -2.703 -1.511 -0.982) 3.248 4.784 ( 0.155 -0.681 -0.982) 1.205 4.784 ( -0.155 0.681 -0.982) 1.205 4.784 ( 2.703 1.511 -0.982) 3.248 5.290 ( -1.753 -2.563 -0.417) 3.133 5.290 ( 1.256 -2.489 -0.417) 2.819 5.290 ( -1.256 2.489 -0.417) 2.819 5.290 ( 1.753 2.563 -0.417) 3.133 5.562 ( -0.103 -1.397 0.442) 1.468 5.562 ( 0.098 -1.396 0.442) 1.468 5.562 ( -0.098 1.397 0.442) 1.468 5.562 ( 0.103 1.397 0.442) 1.468 6.335 ( -1.084 -0.316 -0.265) 1.159 6.335 ( -1.083 0.315 -0.265) 1.159 6.335 ( 1.083 -0.315 -0.265) 1.159 6.335 ( 1.084 0.316 -0.265) 1.159 6.528 ( -0.645 -0.680 1.384) 1.671 6.528 ( 0.591 -0.667 1.384) 1.646 6.528 ( -0.591 0.667 1.384) 1.646 6.528 ( 0.645 0.680 1.384) 1.671 6.803 ( -1.913 -1.201 2.591) 3.438 6.803 ( 1.315 -0.979 2.591) 3.066 6.803 ( -1.315 0.979 2.591) 3.066 6.803 ( 1.913 1.201 2.591) 3.438 6.967 ( -1.544 -2.639 -3.508) 4.653 6.967 ( 1.389 -2.618 -3.508) 4.592 6.967 ( -1.389 2.618 -3.508) 4.592 6.967 ( 1.544 2.639 -3.508) 4.653 7.218 ( -3.341 -1.258 0.053) 3.570 7.218 ( -2.453 -0.545 0.053) 2.514 7.218 ( 2.453 0.545 0.053) 2.514 7.218 ( 3.341 1.258 0.053) 3.570 7.333 ( -6.083 -3.216 0.553) 6.903 7.333 ( -3.106 -1.873 0.553) 3.669 7.333 ( 3.106 1.873 0.553) 3.669 7.333 ( 6.083 3.216 0.553) 6.903 7.598 ( -2.582 -2.248 1.302) 3.663 7.598 ( 1.818 -2.053 1.302) 3.036 7.598 ( -1.818 2.053 1.302) 3.036 7.598 ( 2.582 2.248 1.302) 3.663 7.867 ( -1.218 -3.969 -2.832) 5.025 7.867 ( 1.216 -3.969 -2.832) 5.025 7.867 ( -1.216 3.969 -2.832) 5.025 7.867 ( 1.218 3.969 -2.832) 5.025 8.348 ( -0.500 -4.278 0.516) 4.338 8.348 ( 0.366 -4.275 0.516) 4.321 8.348 ( -0.366 4.275 0.516) 4.321 8.348 ( 0.500 4.278 0.516) 4.338 8.850 ( -1.723 -0.695 0.510) 1.926 8.850 ( -1.136 0.251 0.510) 1.270 8.850 ( 1.136 -0.251 0.510) 1.270 8.850 ( 1.723 0.695 0.510) 1.926 =================== 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 3/12096 10.0 1015.463 1545.558 841.176 0.000 0.000 -0.000 3/12096 20.0 188.976 336.052 186.196 0.000 0.000 -0.000 3/12096 30.0 65.903 128.892 67.891 0.000 0.000 0.000 3/12096 40.0 33.717 69.924 35.333 0.000 0.000 0.000 3/12096 50.0 21.109 45.274 22.241 0.000 0.000 0.000 3/12096 60.0 14.834 32.466 15.627 0.000 0.000 0.000 3/12096 70.0 11.233 24.926 11.804 0.000 0.000 0.000 3/12096 80.0 8.962 20.093 9.386 0.000 0.000 0.000 3/12096 90.0 7.428 16.789 7.752 0.000 0.000 0.000 3/12096 100.0 6.334 14.414 6.588 0.000 0.000 0.000 3/12096 110.0 5.520 12.633 5.725 0.000 0.000 0.000 3/12096 120.0 4.894 11.254 5.062 0.000 0.000 0.000 3/12096 130.0 4.398 10.154 4.538 0.000 0.000 0.000 3/12096 140.0 3.996 9.258 4.114 0.000 0.000 0.000 3/12096 150.0 3.663 8.513 3.765 0.000 0.000 0.000 3/12096 160.0 3.383 7.884 3.472 0.000 0.000 0.000 3/12096 170.0 3.145 7.346 3.223 0.000 0.000 0.000 3/12096 180.0 2.939 6.879 3.008 0.000 0.000 0.000 3/12096 190.0 2.759 6.470 2.822 0.000 0.000 0.000 3/12096 200.0 2.601 6.109 2.658 0.000 0.000 0.000 3/12096 210.0 2.461 5.788 2.512 0.000 0.000 0.000 3/12096 220.0 2.335 5.499 2.382 0.000 0.000 0.000 3/12096 230.0 2.223 5.240 2.266 0.000 0.000 0.000 3/12096 240.0 2.120 5.004 2.160 0.000 0.000 0.000 3/12096 250.0 2.028 4.789 2.065 0.000 0.000 0.000 3/12096 260.0 1.943 4.593 1.977 0.000 0.000 0.000 3/12096 270.0 1.865 4.412 1.897 0.000 0.000 0.000 3/12096 280.0 1.793 4.246 1.824 0.000 0.000 0.000 3/12096 290.0 1.727 4.092 1.756 0.000 0.000 0.000 3/12096 300.0 1.666 3.948 1.693 0.000 0.000 0.000 3/12096 310.0 1.609 3.815 1.635 0.000 0.000 0.000 3/12096 320.0 1.556 3.691 1.580 0.000 0.000 0.000 3/12096 330.0 1.506 3.575 1.529 0.000 0.000 0.000 3/12096 340.0 1.460 3.466 1.482 0.000 0.000 0.000 3/12096 350.0 1.416 3.363 1.437 0.000 0.000 0.000 3/12096 360.0 1.375 3.267 1.395 0.000 0.000 0.000 3/12096 370.0 1.336 3.176 1.356 0.000 0.000 0.000 3/12096 380.0 1.299 3.090 1.318 0.000 0.000 0.000 3/12096 390.0 1.265 3.008 1.283 0.000 0.000 0.000 3/12096 400.0 1.232 2.931 1.249 0.000 0.000 0.000 3/12096 410.0 1.201 2.858 1.218 0.000 0.000 0.000 3/12096 420.0 1.171 2.788 1.188 0.000 0.000 0.000 3/12096 430.0 1.143 2.722 1.159 0.000 0.000 0.000 3/12096 440.0 1.117 2.659 1.132 0.000 0.000 0.000 3/12096 450.0 1.091 2.598 1.106 0.000 0.000 0.000 3/12096 460.0 1.067 2.541 1.081 0.000 0.000 0.000 3/12096 470.0 1.043 2.486 1.057 0.000 0.000 0.000 3/12096 480.0 1.021 2.433 1.035 0.000 0.000 0.000 3/12096 490.0 1.000 2.383 1.013 0.000 0.000 0.000 3/12096 500.0 0.979 2.334 0.992 0.000 0.000 0.000 3/12096 510.0 0.960 2.288 0.972 0.000 0.000 0.000 3/12096 520.0 0.941 2.243 0.953 0.000 0.000 0.000 3/12096 530.0 0.923 2.200 0.935 0.000 0.000 0.000 3/12096 540.0 0.905 2.159 0.917 0.000 0.000 0.000 3/12096 550.0 0.889 2.119 0.900 0.000 0.000 0.000 3/12096 560.0 0.872 2.081 0.884 0.000 0.000 0.000 3/12096 570.0 0.857 2.044 0.868 0.000 0.000 0.000 3/12096 580.0 0.842 2.008 0.852 0.000 0.000 0.000 3/12096 590.0 0.827 1.974 0.838 0.000 0.000 0.000 3/12096 600.0 0.813 1.941 0.824 0.000 0.000 0.000 3/12096 610.0 0.800 1.908 0.810 0.000 0.000 0.000 3/12096 620.0 0.787 1.877 0.796 0.000 0.000 0.000 3/12096 630.0 0.774 1.847 0.784 0.000 0.000 0.000 3/12096 640.0 0.762 1.818 0.771 0.000 0.000 0.000 3/12096 650.0 0.750 1.790 0.759 0.000 0.000 0.000 3/12096 660.0 0.738 1.763 0.747 0.000 0.000 0.000 3/12096 670.0 0.727 1.736 0.736 0.000 0.000 0.000 3/12096 680.0 0.716 1.710 0.725 0.000 0.000 0.000 3/12096 690.0 0.706 1.685 0.715 0.000 0.000 0.000 3/12096 700.0 0.696 1.661 0.704 0.000 0.000 0.000 3/12096 710.0 0.686 1.638 0.694 0.000 0.000 0.000 3/12096 720.0 0.676 1.615 0.684 0.000 0.000 0.000 3/12096 730.0 0.667 1.592 0.675 0.000 0.000 0.000 3/12096 740.0 0.658 1.571 0.666 0.000 0.000 0.000 3/12096 750.0 0.649 1.550 0.657 0.000 0.000 0.000 3/12096 760.0 0.640 1.529 0.648 0.000 0.000 0.000 3/12096 770.0 0.632 1.509 0.639 0.000 0.000 0.000 3/12096 780.0 0.624 1.490 0.631 0.000 0.000 0.000 3/12096 790.0 0.616 1.471 0.623 0.000 0.000 0.000 3/12096 800.0 0.608 1.452 0.615 0.000 0.000 0.000 3/12096 810.0 0.600 1.434 0.608 0.000 0.000 0.000 3/12096 820.0 0.593 1.417 0.600 0.000 0.000 0.000 3/12096 830.0 0.586 1.400 0.593 0.000 0.000 0.000 3/12096 840.0 0.579 1.383 0.586 0.000 0.000 0.000 3/12096 850.0 0.572 1.366 0.579 0.000 0.000 0.000 3/12096 860.0 0.565 1.350 0.572 0.000 0.000 0.000 3/12096 870.0 0.559 1.335 0.565 0.000 0.000 0.000 3/12096 880.0 0.552 1.320 0.559 0.000 0.000 0.000 3/12096 890.0 0.546 1.305 0.552 0.000 0.000 0.000 3/12096 900.0 0.540 1.290 0.546 0.000 0.000 0.000 3/12096 910.0 0.534 1.276 0.540 0.000 0.000 0.000 3/12096 920.0 0.528 1.262 0.534 0.000 0.000 0.000 3/12096 930.0 0.522 1.248 0.529 0.000 0.000 0.000 3/12096 940.0 0.517 1.235 0.523 0.000 0.000 0.000 3/12096 950.0 0.511 1.222 0.517 0.000 0.000 0.000 3/12096 960.0 0.506 1.209 0.512 0.000 0.000 0.000 3/12096 970.0 0.501 1.197 0.507 0.000 0.000 0.000 3/12096 980.0 0.496 1.185 0.501 0.000 0.000 0.000 3/12096 990.0 0.491 1.173 0.496 0.000 0.000 0.000 3/12096 1000.0 0.486 1.161 0.491 0.000 0.000 0.000 3/12096 Thermal conductivity related properties were written into "kappa-m4123.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:53:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|