----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:57:33]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.309205361589271 0.000000000000000 0.000000000000000 b 0.000000000000000 7.758980950000000 0.000000000000000 c -9.019914013226218 0.000000000000000 20.453149314403355 Atomic positions (fractional): *1 K 0.75358485260518 0.41931693646867 0.99813022755970 39.098 *2 K 0.55983747285903 0.90131858788863 0.82491197771045 39.098 3 K 0.24641514739482 0.58068306353133 0.00186977244030 39.098 4 K 0.75358485260518 0.08068306353133 0.49813022755969 39.098 5 K 0.44016252714097 0.09868141211137 0.17508802228955 39.098 6 K 0.24641514739482 0.91931693646867 0.50186977244030 39.098 7 K 0.55983747285903 0.59868141211137 0.32491197771045 39.098 8 K 0.44016252714097 0.40131858788863 0.67508802228955 39.098 *9 Th 0.10303731144493 0.41123654034159 0.35426336941522 232.038 10 Th 0.89696268855507 0.58876345965841 0.64573663058478 232.038 11 Th 0.89696268855507 0.91123654034159 0.14573663058478 232.038 12 Th 0.10303731144493 0.08876345965841 0.85426336941522 232.038 *13 P 0.61660521737830 0.87168872795748 0.65949905110969 30.974 14 P 0.38339478262170 0.12831127204252 0.34050094889031 30.974 *15 P 0.07020382142584 0.11456557596075 0.01408999236918 30.974 16 P 0.92979617857416 0.61456557596075 0.48591000763082 30.974 *17 P 0.22345781847861 0.91365634350990 0.30720534066181 30.974 18 P 0.77654218152139 0.08634365649010 0.69279465933819 30.974 19 P 0.38339478262170 0.37168872795748 0.84050094889031 30.974 20 P 0.77654218152139 0.41365634350990 0.19279465933819 30.974 21 P 0.92979617857416 0.88543442403925 0.98591000763082 30.974 22 P 0.61660521737830 0.62831127204252 0.15949905110969 30.974 23 P 0.22345781847861 0.58634365649010 0.80720534066181 30.974 24 P 0.07020382142584 0.38543442403925 0.51408999236918 30.974 *25 Se 0.78953161446390 0.18082114255891 0.78754789117537 78.960 *26 Se 0.01842891049736 0.04746886464100 0.29136924903135 78.960 *27 Se 0.36901279771743 0.27847796835266 0.93213498109267 78.960 *28 Se 0.27429733736523 0.33399729659925 0.27119132391230 78.960 *29 Se 0.57844858454034 0.03221400600819 0.34010143104057 78.960 *30 Se 0.69982904790018 0.21929779382104 0.11429526016757 78.960 *31 Se 0.92364522538948 0.70132647695224 0.39189399749659 78.960 32 Se 0.92364522538948 0.79867352304776 0.89189399749659 78.960 33 Se 0.21046838553610 0.68082114255891 0.71245210882463 78.960 34 Se 0.07635477461052 0.29867352304776 0.60810600250341 78.960 35 Se 0.72570266263477 0.83399729659925 0.22880867608770 78.960 36 Se 0.42155141545966 0.53221400600819 0.15989856895943 78.960 *37 Se 0.02133760093675 0.70117740352748 0.06725204334613 78.960 *38 Se 0.73514822911549 0.52022602160841 0.49334962453915 78.960 39 Se 0.73514822911549 0.97977397839159 0.99334962453915 78.960 40 Se 0.97866239906325 0.29882259647253 0.93274795665387 78.960 41 Se 0.78953161446390 0.31917885744109 0.28754789117537 78.960 42 Se 0.57844858454034 0.46778599399181 0.84010143104057 78.960 43 Se 0.36901279771743 0.22152203164734 0.43213498109267 78.960 44 Se 0.01842891049736 0.45253113535900 0.79136924903135 78.960 45 Se 0.26485177088451 0.47977397839159 0.50665037546085 78.960 46 Se 0.02133760093675 0.79882259647252 0.56725204334613 78.960 47 Se 0.07635477461052 0.20132647695224 0.10810600250341 78.960 48 Se 0.63098720228257 0.77847796835266 0.56786501890733 78.960 49 Se 0.27429733736523 0.16600270340075 0.77119132391230 78.960 50 Se 0.98157108950264 0.54746886464100 0.20863075096865 78.960 51 Se 0.72570266263477 0.66600270340075 0.72880867608770 78.960 52 Se 0.63098720228257 0.72152203164734 0.06786501890733 78.960 53 Se 0.98157108950264 0.95253113535900 0.70863075096865 78.960 54 Se 0.42155141545966 0.96778599399181 0.65989856895943 78.960 55 Se 0.21046838553610 0.81917885744109 0.21245210882463 78.960 56 Se 0.69982904790018 0.28070220617897 0.61429526016757 78.960 57 Se 0.97866239906325 0.20117740352748 0.43274795665387 78.960 58 Se 0.30017095209982 0.78070220617897 0.88570473983243 78.960 59 Se 0.26485177088451 0.02022602160841 0.00665037546085 78.960 60 Se 0.30017095209982 0.71929779382103 0.38570473983243 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.309205361589271 0.000000000000000 0.000000000000000 b 0.000000000000000 7.758980950000000 0.000000000000000 c -9.019914013226218 0.000000000000000 20.453149314403355 Atomic positions (fractional): *1 K 0.75358485260518 0.41931693646867 0.99813022755970 39.098 > 1 *2 K 0.55983747285903 0.90131858788863 0.82491197771045 39.098 > 2 3 K 0.24641514739482 0.58068306353133 0.00186977244030 39.098 > 3 4 K 0.75358485260518 0.08068306353133 0.49813022755969 39.098 > 4 5 K 0.44016252714097 0.09868141211137 0.17508802228955 39.098 > 5 6 K 0.24641514739482 0.91931693646867 0.50186977244030 39.098 > 6 7 K 0.55983747285903 0.59868141211137 0.32491197771045 39.098 > 7 8 K 0.44016252714097 0.40131858788863 0.67508802228955 39.098 > 8 *9 Th 0.10303731144493 0.41123654034159 0.35426336941522 232.038 > 9 10 Th 0.89696268855507 0.58876345965841 0.64573663058478 232.038 > 10 11 Th 0.89696268855507 0.91123654034159 0.14573663058478 232.038 > 11 12 Th 0.10303731144493 0.08876345965841 0.85426336941522 232.038 > 12 *13 P 0.61660521737830 0.87168872795748 0.65949905110969 30.974 > 13 14 P 0.38339478262170 0.12831127204252 0.34050094889031 30.974 > 14 *15 P 0.07020382142584 0.11456557596075 0.01408999236918 30.974 > 15 16 P 0.92979617857416 0.61456557596075 0.48591000763082 30.974 > 16 *17 P 0.22345781847861 0.91365634350990 0.30720534066181 30.974 > 17 18 P 0.77654218152139 0.08634365649010 0.69279465933819 30.974 > 18 19 P 0.38339478262170 0.37168872795748 0.84050094889031 30.974 > 19 20 P 0.77654218152139 0.41365634350990 0.19279465933819 30.974 > 20 21 P 0.92979617857416 0.88543442403925 0.98591000763082 30.974 > 21 22 P 0.61660521737830 0.62831127204252 0.15949905110969 30.974 > 22 23 P 0.22345781847861 0.58634365649010 0.80720534066181 30.974 > 23 24 P 0.07020382142584 0.38543442403925 0.51408999236918 30.974 > 24 *25 Se 0.78953161446390 0.18082114255891 0.78754789117537 78.960 > 25 *26 Se 0.01842891049736 0.04746886464100 0.29136924903135 78.960 > 26 *27 Se 0.36901279771743 0.27847796835266 0.93213498109267 78.960 > 27 *28 Se 0.27429733736523 0.33399729659925 0.27119132391230 78.960 > 28 *29 Se 0.57844858454034 0.03221400600819 0.34010143104057 78.960 > 29 *30 Se 0.69982904790018 0.21929779382104 0.11429526016757 78.960 > 30 *31 Se 0.92364522538948 0.70132647695224 0.39189399749659 78.960 > 31 32 Se 0.92364522538948 0.79867352304776 0.89189399749659 78.960 > 32 33 Se 0.21046838553610 0.68082114255891 0.71245210882463 78.960 > 33 34 Se 0.07635477461052 0.29867352304776 0.60810600250341 78.960 > 34 35 Se 0.72570266263477 0.83399729659925 0.22880867608770 78.960 > 35 36 Se 0.42155141545966 0.53221400600819 0.15989856895943 78.960 > 36 *37 Se 0.02133760093675 0.70117740352748 0.06725204334613 78.960 > 37 *38 Se 0.73514822911549 0.52022602160841 0.49334962453915 78.960 > 38 39 Se 0.73514822911549 0.97977397839159 0.99334962453915 78.960 > 39 40 Se 0.97866239906325 0.29882259647253 0.93274795665387 78.960 > 40 41 Se 0.78953161446390 0.31917885744109 0.28754789117537 78.960 > 41 42 Se 0.57844858454034 0.46778599399181 0.84010143104057 78.960 > 42 43 Se 0.36901279771743 0.22152203164734 0.43213498109267 78.960 > 43 44 Se 0.01842891049736 0.45253113535900 0.79136924903135 78.960 > 44 45 Se 0.26485177088451 0.47977397839159 0.50665037546085 78.960 > 45 46 Se 0.02133760093675 0.79882259647252 0.56725204334613 78.960 > 46 47 Se 0.07635477461052 0.20132647695224 0.10810600250341 78.960 > 47 48 Se 0.63098720228257 0.77847796835266 0.56786501890733 78.960 > 48 49 Se 0.27429733736523 0.16600270340075 0.77119132391230 78.960 > 49 50 Se 0.98157108950264 0.54746886464100 0.20863075096865 78.960 > 50 51 Se 0.72570266263477 0.66600270340075 0.72880867608770 78.960 > 51 52 Se 0.63098720228257 0.72152203164734 0.06786501890733 78.960 > 52 53 Se 0.98157108950264 0.95253113535900 0.70863075096865 78.960 > 53 54 Se 0.42155141545966 0.96778599399181 0.65989856895943 78.960 > 54 55 Se 0.21046838553610 0.81917885744109 0.21245210882463 78.960 > 55 56 Se 0.69982904790018 0.28070220617897 0.61429526016757 78.960 > 56 57 Se 0.97866239906325 0.20117740352748 0.43274795665387 78.960 > 57 58 Se 0.30017095209982 0.78070220617897 0.88570473983243 78.960 > 58 59 Se 0.26485177088451 0.02022602160841 0.00665037546085 78.960 > 59 60 Se 0.30017095209982 0.71929779382103 0.38570473983243 78.960 > 60 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.309205361589271 0.000000000000000 0.000000000000000 b 0.000000000000000 15.517961900000000 0.000000000000000 c -9.019914013226218 0.000000000000000 20.453149314403355 Atomic positions (fractional): *1 K 0.75358485260518 0.20965846823433 0.99813022755970 39.098 > 1 2 K 0.75358485260518 0.70965846823433 0.99813022755970 39.098 > 1 *3 K 0.55983747285903 0.45065929394431 0.82491197771045 39.098 > 2 4 K 0.55983747285903 0.95065929394431 0.82491197771045 39.098 > 2 5 K 0.24641514739482 0.29034153176567 0.00186977244030 39.098 > 3 6 K 0.24641514739482 0.79034153176567 0.00186977244030 39.098 > 3 7 K 0.75358485260518 0.04034153176567 0.49813022755969 39.098 > 4 8 K 0.75358485260518 0.54034153176567 0.49813022755969 39.098 > 4 9 K 0.44016252714097 0.04934070605569 0.17508802228955 39.098 > 5 10 K 0.44016252714097 0.54934070605569 0.17508802228955 39.098 > 5 11 K 0.24641514739482 0.45965846823433 0.50186977244030 39.098 > 6 12 K 0.24641514739482 0.95965846823433 0.50186977244030 39.098 > 6 13 K 0.55983747285903 0.29934070605569 0.32491197771045 39.098 > 7 14 K 0.55983747285903 0.79934070605569 0.32491197771045 39.098 > 7 15 K 0.44016252714097 0.20065929394431 0.67508802228955 39.098 > 8 16 K 0.44016252714097 0.70065929394431 0.67508802228955 39.098 > 8 *17 Th 0.10303731144493 0.20561827017079 0.35426336941522 232.038 > 9 18 Th 0.10303731144493 0.70561827017079 0.35426336941522 232.038 > 9 19 Th 0.89696268855507 0.29438172982921 0.64573663058478 232.038 > 10 20 Th 0.89696268855507 0.79438172982921 0.64573663058478 232.038 > 10 21 Th 0.89696268855507 0.45561827017079 0.14573663058478 232.038 > 11 22 Th 0.89696268855507 0.95561827017079 0.14573663058478 232.038 > 11 23 Th 0.10303731144493 0.04438172982921 0.85426336941522 232.038 > 12 24 Th 0.10303731144493 0.54438172982921 0.85426336941522 232.038 > 12 *25 P 0.61660521737830 0.43584436397874 0.65949905110969 30.974 > 13 26 P 0.61660521737830 0.93584436397874 0.65949905110969 30.974 > 13 27 P 0.38339478262170 0.06415563602126 0.34050094889031 30.974 > 14 28 P 0.38339478262170 0.56415563602126 0.34050094889031 30.974 > 14 *29 P 0.07020382142584 0.05728278798037 0.01408999236918 30.974 > 15 30 P 0.07020382142584 0.55728278798037 0.01408999236918 30.974 > 15 31 P 0.92979617857416 0.30728278798037 0.48591000763082 30.974 > 16 32 P 0.92979617857416 0.80728278798037 0.48591000763082 30.974 > 16 *33 P 0.22345781847861 0.45682817175495 0.30720534066181 30.974 > 17 34 P 0.22345781847861 0.95682817175495 0.30720534066181 30.974 > 17 35 P 0.77654218152139 0.04317182824505 0.69279465933819 30.974 > 18 36 P 0.77654218152139 0.54317182824505 0.69279465933819 30.974 > 18 37 P 0.38339478262170 0.18584436397874 0.84050094889031 30.974 > 19 38 P 0.38339478262170 0.68584436397874 0.84050094889031 30.974 > 19 39 P 0.77654218152139 0.20682817175495 0.19279465933819 30.974 > 20 40 P 0.77654218152139 0.70682817175495 0.19279465933819 30.974 > 20 41 P 0.92979617857416 0.44271721201963 0.98591000763082 30.974 > 21 42 P 0.92979617857416 0.94271721201963 0.98591000763082 30.974 > 21 43 P 0.61660521737830 0.31415563602126 0.15949905110969 30.974 > 22 44 P 0.61660521737830 0.81415563602126 0.15949905110969 30.974 > 22 45 P 0.22345781847861 0.29317182824505 0.80720534066181 30.974 > 23 46 P 0.22345781847861 0.79317182824505 0.80720534066181 30.974 > 23 47 P 0.07020382142584 0.19271721201963 0.51408999236918 30.974 > 24 48 P 0.07020382142584 0.69271721201963 0.51408999236918 30.974 > 24 *49 Se 0.78953161446390 0.09041057127946 0.78754789117537 78.960 > 25 50 Se 0.78953161446390 0.59041057127946 0.78754789117537 78.960 > 25 *51 Se 0.01842891049736 0.02373443232050 0.29136924903135 78.960 > 26 52 Se 0.01842891049736 0.52373443232050 0.29136924903135 78.960 > 26 *53 Se 0.36901279771743 0.13923898417633 0.93213498109267 78.960 > 27 54 Se 0.36901279771743 0.63923898417633 0.93213498109267 78.960 > 27 *55 Se 0.27429733736523 0.16699864829962 0.27119132391230 78.960 > 28 56 Se 0.27429733736523 0.66699864829962 0.27119132391230 78.960 > 28 *57 Se 0.57844858454034 0.01610700300410 0.34010143104057 78.960 > 29 58 Se 0.57844858454034 0.51610700300410 0.34010143104057 78.960 > 29 *59 Se 0.69982904790018 0.10964889691052 0.11429526016757 78.960 > 30 60 Se 0.69982904790018 0.60964889691052 0.11429526016757 78.960 > 30 *61 Se 0.92364522538948 0.35066323847612 0.39189399749659 78.960 > 31 62 Se 0.92364522538948 0.85066323847612 0.39189399749659 78.960 > 31 63 Se 0.92364522538948 0.39933676152388 0.89189399749659 78.960 > 32 64 Se 0.92364522538948 0.89933676152388 0.89189399749659 78.960 > 32 65 Se 0.21046838553610 0.34041057127946 0.71245210882463 78.960 > 33 66 Se 0.21046838553610 0.84041057127946 0.71245210882463 78.960 > 33 67 Se 0.07635477461052 0.14933676152388 0.60810600250341 78.960 > 34 68 Se 0.07635477461052 0.64933676152388 0.60810600250341 78.960 > 34 69 Se 0.72570266263477 0.41699864829962 0.22880867608770 78.960 > 35 70 Se 0.72570266263477 0.91699864829962 0.22880867608770 78.960 > 35 71 Se 0.42155141545966 0.26610700300410 0.15989856895943 78.960 > 36 72 Se 0.42155141545966 0.76610700300410 0.15989856895943 78.960 > 36 *73 Se 0.02133760093675 0.35058870176374 0.06725204334613 78.960 > 37 74 Se 0.02133760093675 0.85058870176374 0.06725204334613 78.960 > 37 *75 Se 0.73514822911549 0.26011301080420 0.49334962453915 78.960 > 38 76 Se 0.73514822911549 0.76011301080420 0.49334962453915 78.960 > 38 77 Se 0.73514822911549 0.48988698919580 0.99334962453915 78.960 > 39 78 Se 0.73514822911549 0.98988698919580 0.99334962453915 78.960 > 39 79 Se 0.97866239906325 0.14941129823626 0.93274795665387 78.960 > 40 80 Se 0.97866239906325 0.64941129823626 0.93274795665387 78.960 > 40 81 Se 0.78953161446390 0.15958942872054 0.28754789117537 78.960 > 41 82 Se 0.78953161446390 0.65958942872054 0.28754789117537 78.960 > 41 83 Se 0.57844858454034 0.23389299699590 0.84010143104057 78.960 > 42 84 Se 0.57844858454034 0.73389299699590 0.84010143104057 78.960 > 42 85 Se 0.36901279771743 0.11076101582367 0.43213498109267 78.960 > 43 86 Se 0.36901279771743 0.61076101582367 0.43213498109267 78.960 > 43 87 Se 0.01842891049736 0.22626556767950 0.79136924903135 78.960 > 44 88 Se 0.01842891049736 0.72626556767950 0.79136924903135 78.960 > 44 89 Se 0.26485177088451 0.23988698919580 0.50665037546085 78.960 > 45 90 Se 0.26485177088451 0.73988698919580 0.50665037546085 78.960 > 45 91 Se 0.02133760093675 0.39941129823626 0.56725204334613 78.960 > 46 92 Se 0.02133760093675 0.89941129823626 0.56725204334613 78.960 > 46 93 Se 0.07635477461052 0.10066323847612 0.10810600250341 78.960 > 47 94 Se 0.07635477461052 0.60066323847612 0.10810600250341 78.960 > 47 95 Se 0.63098720228257 0.38923898417633 0.56786501890733 78.960 > 48 96 Se 0.63098720228257 0.88923898417633 0.56786501890733 78.960 > 48 97 Se 0.27429733736523 0.08300135170038 0.77119132391230 78.960 > 49 98 Se 0.27429733736523 0.58300135170038 0.77119132391230 78.960 > 49 99 Se 0.98157108950264 0.27373443232050 0.20863075096865 78.960 > 50 100 Se 0.98157108950264 0.77373443232050 0.20863075096865 78.960 > 50 101 Se 0.72570266263477 0.33300135170038 0.72880867608770 78.960 > 51 102 Se 0.72570266263477 0.83300135170038 0.72880867608770 78.960 > 51 103 Se 0.63098720228257 0.36076101582367 0.06786501890733 78.960 > 52 104 Se 0.63098720228257 0.86076101582367 0.06786501890733 78.960 > 52 105 Se 0.98157108950264 0.47626556767950 0.70863075096865 78.960 > 53 106 Se 0.98157108950264 0.97626556767950 0.70863075096865 78.960 > 53 107 Se 0.42155141545966 0.48389299699590 0.65989856895943 78.960 > 54 108 Se 0.42155141545966 0.98389299699590 0.65989856895943 78.960 > 54 109 Se 0.21046838553610 0.40958942872054 0.21245210882463 78.960 > 55 110 Se 0.21046838553610 0.90958942872054 0.21245210882463 78.960 > 55 111 Se 0.69982904790018 0.14035110308948 0.61429526016757 78.960 > 56 112 Se 0.69982904790018 0.64035110308948 0.61429526016757 78.960 > 56 113 Se 0.97866239906325 0.10058870176374 0.43274795665387 78.960 > 57 114 Se 0.97866239906325 0.60058870176374 0.43274795665387 78.960 > 57 115 Se 0.30017095209982 0.39035110308948 0.88570473983243 78.960 > 58 116 Se 0.30017095209982 0.89035110308948 0.88570473983243 78.960 > 58 117 Se 0.26485177088451 0.01011301080420 0.00665037546085 78.960 > 59 118 Se 0.26485177088451 0.51011301080420 0.00665037546085 78.960 > 59 119 Se 0.30017095209982 0.35964889691052 0.38570473983243 78.960 > 60 120 Se 0.30017095209982 0.85964889691052 0.38570473983243 78.960 > 60 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7552855 0.0000000 -0.8379128 0.0000000 7.0272986 0.0000000 -0.8379130 0.0000000 7.4198229 -------------------------- Born effective charges -------------------------- 1 K 1.1531195 -0.1079136 0.3414827 -0.0599314 1.3456581 0.1958980 -0.0745623 0.0868517 1.3179750 2 K 1.6909609 0.2110338 -0.1680362 0.0449220 1.1981103 -0.0038424 0.1514804 0.0145999 1.2790580 3 K 1.1531195 -0.1079136 0.3414827 -0.0599314 1.3456581 0.1958980 -0.0745623 0.0868517 1.3179750 4 K 1.1531195 0.1079136 0.3414827 0.0599314 1.3456581 -0.1958980 -0.0745623 -0.0868517 1.3179750 5 K 1.6909609 0.2110338 -0.1680362 0.0449220 1.1981103 -0.0038424 0.1514804 0.0145999 1.2790580 6 K 1.1531195 0.1079136 0.3414827 0.0599314 1.3456581 -0.1958980 -0.0745623 -0.0868517 1.3179750 7 K 1.6909609 -0.2110338 -0.1680362 -0.0449220 1.1981103 0.0038424 0.1514804 -0.0145999 1.2790580 8 K 1.6909609 -0.2110338 -0.1680362 -0.0449220 1.1981103 0.0038424 0.1514804 -0.0145999 1.2790580 9 Th 3.8455882 -0.6197172 -0.4508905 -0.1699854 4.5351328 0.3927846 -1.1527286 0.5107073 4.4453571 10 Th 3.8455882 -0.6197172 -0.4508905 -0.1699854 4.5351328 0.3927846 -1.1527286 0.5107073 4.4453571 11 Th 3.8455882 0.6197172 -0.4508905 0.1699854 4.5351328 -0.3927846 -1.1527286 -0.5107073 4.4453571 12 Th 3.8455882 0.6197172 -0.4508905 0.1699854 4.5351328 -0.3927846 -1.1527286 -0.5107073 4.4453571 13 P 2.6009249 -0.6285728 0.0439499 -0.3404620 1.6989688 0.1381507 0.2426844 -0.2494314 1.0524119 14 P 2.6009249 -0.6285728 0.0439499 -0.3404620 1.6989688 0.1381507 0.2426844 -0.2494314 1.0524119 15 P 2.1531183 -0.2788766 -1.0559217 -0.0975684 0.6813390 -0.1802226 -1.8687087 -0.5329196 2.5971323 16 P 2.1531183 0.2788766 -1.0559217 0.0975684 0.6813390 0.1802226 -1.8687087 0.5329196 2.5971323 17 P 0.3918648 0.1848915 0.0173591 -0.5078509 2.2426097 -0.7175432 -0.3062113 -0.4514041 2.0836332 18 P 0.3918648 0.1848915 0.0173591 -0.5078509 2.2426097 -0.7175432 -0.3062113 -0.4514041 2.0836332 19 P 2.6009249 0.6285728 0.0439499 0.3404620 1.6989688 -0.1381507 0.2426844 0.2494314 1.0524119 20 P 0.3918648 -0.1848915 0.0173591 0.5078509 2.2426097 0.7175432 -0.3062113 0.4514041 2.0836332 21 P 2.1531183 -0.2788766 -1.0559217 -0.0975684 0.6813390 -0.1802226 -1.8687087 -0.5329196 2.5971323 22 P 2.6009249 0.6285728 0.0439499 0.3404620 1.6989688 -0.1381507 0.2426844 0.2494314 1.0524119 23 P 0.3918648 -0.1848915 0.0173591 0.5078509 2.2426097 0.7175432 -0.3062113 0.4514041 2.0836332 24 P 2.1531183 0.2788766 -1.0559217 0.0975684 0.6813390 0.1802226 -1.8687087 0.5329196 2.5971323 25 Se -1.0979272 -0.4001033 -0.0153779 -0.2162446 -1.4549162 -0.4135660 -0.0947130 -0.0942613 -1.1215037 26 Se -0.6100366 -0.1774158 -0.0439591 -0.7024208 -1.2334097 -0.7745352 -0.0636326 -0.6953715 -1.8982916 27 Se -1.1350506 0.0411909 -0.6177786 -0.1545670 -1.1037883 -0.3008107 -0.3632503 -0.3674424 -1.1400341 28 Se -1.1507218 0.0424142 0.4587089 0.1348884 -1.4855037 0.0262401 0.3294773 0.2174879 -1.2249197 29 Se -2.5379673 0.6529607 -0.1932214 0.3814484 -1.0797166 -0.0623371 -0.2716472 0.0101347 -0.8119437 30 Se -0.7943578 0.4018876 -0.0470213 0.5536331 -2.7808773 -0.5738880 0.1705580 -0.7369932 -1.2657100 31 Se -1.5027874 0.5136188 0.8802847 0.3321400 -0.9744429 0.0529832 1.5952251 -0.3433598 -1.8270198 32 Se -1.5027874 -0.5136188 0.8802847 -0.3321400 -0.9744429 -0.0529832 1.5952251 0.3433598 -1.8270198 33 Se -1.0979272 0.4001033 -0.0153779 0.2162446 -1.4549162 0.4135660 -0.0947130 0.0942613 -1.1215037 34 Se -1.5027874 0.5136188 0.8802847 0.3321400 -0.9744429 0.0529832 1.5952251 -0.3433598 -1.8270198 35 Se -1.1507218 -0.0424142 0.4587089 -0.1348884 -1.4855037 -0.0262401 0.3294773 -0.2174879 -1.2249197 36 Se -2.5379673 -0.6529607 -0.1932214 -0.3814484 -1.0797166 0.0623371 -0.2716472 -0.0101347 -0.8119437 37 Se -1.0481038 0.2311582 0.4480921 0.1331139 -0.8817224 0.2399482 0.6644753 0.4328149 -2.0301589 38 Se -1.9586240 -0.0701136 0.4023294 0.1390397 -0.7074417 -0.0663587 1.0415536 -0.2922152 -1.4559861 39 Se -1.9586240 0.0701136 0.4023294 -0.1390397 -0.7074417 0.0663587 1.0415536 0.2922152 -1.4559861 40 Se -1.0481038 0.2311582 0.4480921 0.1331139 -0.8817224 0.2399482 0.6644753 0.4328149 -2.0301589 41 Se -1.0979272 0.4001033 -0.0153779 0.2162446 -1.4549162 0.4135660 -0.0947130 0.0942613 -1.1215037 42 Se -2.5379673 -0.6529607 -0.1932214 -0.3814484 -1.0797166 0.0623371 -0.2716472 -0.0101347 -0.8119437 43 Se -1.1350506 -0.0411909 -0.6177786 0.1545670 -1.1037883 0.3008107 -0.3632503 0.3674424 -1.1400341 44 Se -0.6100366 0.1774158 -0.0439591 0.7024208 -1.2334097 0.7745352 -0.0636326 0.6953715 -1.8982916 45 Se -1.9586240 -0.0701136 0.4023294 0.1390397 -0.7074417 -0.0663587 1.0415536 -0.2922152 -1.4559861 46 Se -1.0481038 -0.2311582 0.4480921 -0.1331139 -0.8817224 -0.2399482 0.6644753 -0.4328149 -2.0301589 47 Se -1.5027874 -0.5136188 0.8802847 -0.3321400 -0.9744429 -0.0529832 1.5952251 0.3433598 -1.8270198 48 Se -1.1350506 -0.0411909 -0.6177786 0.1545670 -1.1037883 0.3008107 -0.3632503 0.3674424 -1.1400341 49 Se -1.1507218 -0.0424142 0.4587089 -0.1348884 -1.4855037 -0.0262401 0.3294773 -0.2174879 -1.2249197 50 Se -0.6100366 0.1774158 -0.0439591 0.7024208 -1.2334097 0.7745352 -0.0636326 0.6953715 -1.8982916 51 Se -1.1507218 0.0424142 0.4587089 0.1348884 -1.4855037 0.0262401 0.3294773 0.2174879 -1.2249197 52 Se -1.1350506 0.0411909 -0.6177786 -0.1545670 -1.1037883 -0.3008107 -0.3632503 -0.3674424 -1.1400341 53 Se -0.6100366 -0.1774158 -0.0439591 -0.7024208 -1.2334097 -0.7745352 -0.0636326 -0.6953715 -1.8982916 54 Se -2.5379673 0.6529607 -0.1932214 0.3814484 -1.0797166 -0.0623371 -0.2716472 0.0101347 -0.8119437 55 Se -1.0979272 -0.4001033 -0.0153779 -0.2162446 -1.4549162 -0.4135660 -0.0947130 -0.0942613 -1.1215037 56 Se -0.7943578 -0.4018876 -0.0470213 -0.5536331 -2.7808773 0.5738880 0.1705580 0.7369932 -1.2657100 57 Se -1.0481038 -0.2311582 0.4480921 -0.1331139 -0.8817224 -0.2399482 0.6644753 -0.4328149 -2.0301589 58 Se -0.7943578 0.4018876 -0.0470213 0.5536331 -2.7808773 -0.5738880 0.1705580 -0.7369932 -1.2657100 59 Se -1.9586240 0.0701136 0.4023294 -0.1390397 -0.7074417 0.0663587 1.0415536 0.2922152 -1.4559861 60 Se -0.7943578 -0.4018876 -0.0470213 -0.5536331 -2.7808773 0.5738880 0.1705580 0.7369932 -1.2657100 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 32580/32580 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 8235 Number of blocks in projector: 8235 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: 1800 Use submatrix version of eigh solver. (1) Block: 500 / 1800 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 1000 / 1800 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 49 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1500 / 1800 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1800 / 1800 (1) 279 eigenvectors found. (1) Complementary block size: 104 (1) Compute compressed projector. (1) Use standard solver. (1) 74 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1800 Use submatrix version of eigh solver. (1) Block: 500 / 1800 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 1000 / 1800 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 49 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1500 / 1800 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1800 / 1800 (1) 279 eigenvectors found. (1) Complementary block size: 104 (1) Compute compressed projector. (1) Use standard solver. (1) 74 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1800 Use submatrix version of eigh solver. (1) Block: 500 / 1800 (2) Block: 250 / 500 (2) 221 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 471 eigenvectors found. (1) Block: 1000 / 1800 (2) Block: 250 / 500 (2) 225 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 475 eigenvectors found. (1) Block: 1500 / 1800 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 1800 / 1800 (1) 287 eigenvectors found. (1) Complementary block size: 86 (1) Compute compressed projector. (1) Use standard solver. (1) 57 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 945 Use submatrix version of eigh solver. (1) Block: 500 / 945 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 945 / 945 (1) 430 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 945 Use submatrix version of eigh solver. (1) Block: 500 / 945 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 945 / 945 (1) 430 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 945 Use submatrix version of eigh solver. (1) Block: 500 / 945 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 945 / 945 (1) 430 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. Tree of FC basis block matrices: - (8235, 8101), data: False |-- (945, 930), data: False |-- (945, 15), data: (945, 30) @ (30, 15) |-- (445, 430), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True |-- (945, 930), data: False |-- (945, 15), data: (945, 30) @ (30, 15) |-- (445, 430), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True |-- (945, 930), data: False |-- (945, 15), data: (945, 30) @ (30, 15) |-- (445, 430), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True |-- (1800, 1771), data: False |-- (1800, 57), data: (1800, 86) @ (86, 57) |-- (300, 287), data: True |-- (500, 481), data: False |-- (500, 17), data: (500, 36) @ (36, 17) |-- (250, 233), data: True |-- (250, 231), data: True |-- (500, 475), data: False |-- (500, 23), data: (500, 48) @ (48, 23) |-- (250, 227), data: True |-- (250, 225), data: True |-- (500, 471), data: False |-- (500, 27), data: (500, 56) @ (56, 27) |-- (250, 223), data: True |-- (250, 221), data: True |-- (1800, 1770), data: False |-- (1800, 74), data: (1800, 104) @ (104, 74) |-- (300, 279), data: True |-- (500, 473), data: False |-- (500, 21), data: (500, 48) @ (48, 21) |-- (250, 229), data: True |-- (250, 223), data: True |-- (500, 474), data: False |-- (500, 23), data: (500, 49) @ (49, 23) |-- (250, 227), data: True |-- (250, 224), data: True |-- (500, 470), data: False |-- (500, 28), data: (500, 58) @ (58, 28) |-- (250, 222), data: True |-- (250, 220), data: True |-- (1800, 1770), data: False |-- (1800, 74), data: (1800, 104) @ (104, 74) |-- (300, 279), data: True |-- (500, 473), data: False |-- (500, 21), data: (500, 48) @ (48, 21) |-- (250, 229), data: True |-- (250, 223), data: True |-- (500, 474), data: False |-- (500, 23), data: (500, 49) @ (49, 23) |-- (250, 227), data: True |-- (250, 224), data: True |-- (500, 470), data: False |-- (500, 28), data: (500, 58) @ (58, 28) |-- (250, 222), data: True |-- (250, 220), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 1840 - Time: 2.604 Solver_block: 200 / 1840 - Time: 2.358 Solver_block: 300 / 1840 - Time: 2.369 Solver_block: 400 / 1840 - Time: 2.362 Solver_block: 500 / 1840 - Time: 2.355 Solver_block: 600 / 1840 - Time: 2.361 Solver_block: 700 / 1840 - Time: 2.364 Solver_block: 800 / 1840 - Time: 2.373 Solver_block: 900 / 1840 - Time: 2.361 Solver_block: 1000 / 1840 - Time: 2.365 Solver_block: 1100 / 1840 - Time: 2.374 Solver_block: 1200 / 1840 - Time: 2.371 Solver_block: 1300 / 1840 - Time: 2.366 Solver_block: 1400 / 1840 - Time: 2.371 Solver_block: 1500 / 1840 - Time: 2.358 Solver_block: 1600 / 1840 - Time: 2.371 Solver_block: 1700 / 1840 - Time: 2.362 Solver_block: 1800 / 1840 - Time: 2.366 Solver_block: 1840 / 1840 - Time: 1.098 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 45.172 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 32580/32580 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 8235 Number of blocks in projector: 8235 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: 1800 Use submatrix version of eigh solver. (1) Block: 500 / 1800 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 1000 / 1800 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 49 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1500 / 1800 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1800 / 1800 (1) 279 eigenvectors found. (1) Complementary block size: 104 (1) Compute compressed projector. (1) Use standard solver. (1) 74 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1800 Use submatrix version of eigh solver. (1) Block: 500 / 1800 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 1000 / 1800 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 49 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1500 / 1800 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1800 / 1800 (1) 279 eigenvectors found. (1) Complementary block size: 104 (1) Compute compressed projector. (1) Use standard solver. (1) 74 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1800 Use submatrix version of eigh solver. (1) Block: 500 / 1800 (2) Block: 250 / 500 (2) 221 eigenvectors found. (2) Block: 500 / 500 (2) 223 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 471 eigenvectors found. (1) Block: 1000 / 1800 (2) Block: 250 / 500 (2) 225 eigenvectors found. (2) Block: 500 / 500 (2) 227 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 23 eigenvectors found. (1) 475 eigenvectors found. (1) Block: 1500 / 1800 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 1800 / 1800 (1) 287 eigenvectors found. (1) Complementary block size: 86 (1) Compute compressed projector. (1) Use standard solver. (1) 57 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 945 Use submatrix version of eigh solver. (1) Block: 500 / 945 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 945 / 945 (1) 430 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 945 Use submatrix version of eigh solver. (1) Block: 500 / 945 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 945 / 945 (1) 430 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 945 Use submatrix version of eigh solver. (1) Block: 500 / 945 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 945 / 945 (1) 430 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. Tree of FC basis block matrices: - (8235, 8101), data: False |-- (945, 930), data: False |-- (945, 15), data: (945, 30) @ (30, 15) |-- (445, 430), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True |-- (945, 930), data: False |-- (945, 15), data: (945, 30) @ (30, 15) |-- (445, 430), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True |-- (945, 930), data: False |-- (945, 15), data: (945, 30) @ (30, 15) |-- (445, 430), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True |-- (1800, 1771), data: False |-- (1800, 57), data: (1800, 86) @ (86, 57) |-- (300, 287), data: True |-- (500, 481), data: False |-- (500, 17), data: (500, 36) @ (36, 17) |-- (250, 233), data: True |-- (250, 231), data: True |-- (500, 475), data: False |-- (500, 23), data: (500, 48) @ (48, 23) |-- (250, 227), data: True |-- (250, 225), data: True |-- (500, 471), data: False |-- (500, 27), data: (500, 56) @ (56, 27) |-- (250, 223), data: True |-- (250, 221), data: True |-- (1800, 1770), data: False |-- (1800, 74), data: (1800, 104) @ (104, 74) |-- (300, 279), data: True |-- (500, 473), data: False |-- (500, 21), data: (500, 48) @ (48, 21) |-- (250, 229), data: True |-- (250, 223), data: True |-- (500, 474), data: False |-- (500, 23), data: (500, 49) @ (49, 23) |-- (250, 227), data: True |-- (250, 224), data: True |-- (500, 470), data: False |-- (500, 28), data: (500, 58) @ (58, 28) |-- (250, 222), data: True |-- (250, 220), data: True |-- (1800, 1770), data: False |-- (1800, 74), data: (1800, 104) @ (104, 74) |-- (300, 279), data: True |-- (500, 473), data: False |-- (500, 21), data: (500, 48) @ (48, 21) |-- (250, 229), data: True |-- (250, 223), data: True |-- (500, 474), data: False |-- (500, 23), data: (500, 49) @ (49, 23) |-- (250, 227), data: True |-- (250, 224), data: True |-- (500, 470), data: False |-- (500, 28), data: (500, 58) @ (58, 28) |-- (250, 222), data: True |-- (250, 220), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 17:59:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:59:29]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.309205361589271 0.000000000000000 0.000000000000000 b 0.000000000000000 7.758980950000000 0.000000000000000 c -9.019914013226218 0.000000000000000 20.453149314403355 Atomic positions (fractional): 1 K 0.75358485260518 0.41931693646867 0.99813022755970 39.098 2 K 0.55983747285903 0.90131858788863 0.82491197771045 39.098 3 K 0.24641514739482 0.58068306353133 0.00186977244030 39.098 4 K 0.75358485260518 0.08068306353133 0.49813022755969 39.098 5 K 0.44016252714097 0.09868141211137 0.17508802228955 39.098 6 K 0.24641514739482 0.91931693646867 0.50186977244030 39.098 7 K 0.55983747285903 0.59868141211137 0.32491197771045 39.098 8 K 0.44016252714097 0.40131858788863 0.67508802228955 39.098 9 Th 0.10303731144493 0.41123654034159 0.35426336941522 232.038 10 Th 0.89696268855507 0.58876345965841 0.64573663058478 232.038 11 Th 0.89696268855507 0.91123654034159 0.14573663058478 232.038 12 Th 0.10303731144493 0.08876345965841 0.85426336941522 232.038 13 P 0.61660521737830 0.87168872795748 0.65949905110969 30.974 14 P 0.38339478262170 0.12831127204252 0.34050094889031 30.974 15 P 0.07020382142584 0.11456557596075 0.01408999236918 30.974 16 P 0.92979617857416 0.61456557596075 0.48591000763082 30.974 17 P 0.22345781847861 0.91365634350990 0.30720534066181 30.974 18 P 0.77654218152139 0.08634365649010 0.69279465933819 30.974 19 P 0.38339478262170 0.37168872795748 0.84050094889031 30.974 20 P 0.77654218152139 0.41365634350990 0.19279465933819 30.974 21 P 0.92979617857416 0.88543442403925 0.98591000763082 30.974 22 P 0.61660521737830 0.62831127204252 0.15949905110969 30.974 23 P 0.22345781847861 0.58634365649010 0.80720534066181 30.974 24 P 0.07020382142584 0.38543442403925 0.51408999236918 30.974 25 Se 0.78953161446390 0.18082114255891 0.78754789117537 78.960 26 Se 0.01842891049736 0.04746886464100 0.29136924903135 78.960 27 Se 0.36901279771743 0.27847796835266 0.93213498109267 78.960 28 Se 0.27429733736523 0.33399729659925 0.27119132391230 78.960 29 Se 0.57844858454034 0.03221400600819 0.34010143104057 78.960 30 Se 0.69982904790018 0.21929779382104 0.11429526016757 78.960 31 Se 0.92364522538948 0.70132647695224 0.39189399749659 78.960 32 Se 0.92364522538948 0.79867352304776 0.89189399749659 78.960 33 Se 0.21046838553610 0.68082114255891 0.71245210882463 78.960 34 Se 0.07635477461052 0.29867352304776 0.60810600250341 78.960 35 Se 0.72570266263477 0.83399729659925 0.22880867608770 78.960 36 Se 0.42155141545966 0.53221400600819 0.15989856895943 78.960 37 Se 0.02133760093675 0.70117740352748 0.06725204334613 78.960 38 Se 0.73514822911549 0.52022602160841 0.49334962453915 78.960 39 Se 0.73514822911549 0.97977397839159 0.99334962453915 78.960 40 Se 0.97866239906325 0.29882259647253 0.93274795665387 78.960 41 Se 0.78953161446390 0.31917885744109 0.28754789117537 78.960 42 Se 0.57844858454034 0.46778599399181 0.84010143104057 78.960 43 Se 0.36901279771743 0.22152203164734 0.43213498109267 78.960 44 Se 0.01842891049736 0.45253113535900 0.79136924903135 78.960 45 Se 0.26485177088451 0.47977397839159 0.50665037546085 78.960 46 Se 0.02133760093675 0.79882259647252 0.56725204334613 78.960 47 Se 0.07635477461052 0.20132647695224 0.10810600250341 78.960 48 Se 0.63098720228257 0.77847796835266 0.56786501890733 78.960 49 Se 0.27429733736523 0.16600270340075 0.77119132391230 78.960 50 Se 0.98157108950264 0.54746886464100 0.20863075096865 78.960 51 Se 0.72570266263477 0.66600270340075 0.72880867608770 78.960 52 Se 0.63098720228257 0.72152203164734 0.06786501890733 78.960 53 Se 0.98157108950264 0.95253113535900 0.70863075096865 78.960 54 Se 0.42155141545966 0.96778599399181 0.65989856895943 78.960 55 Se 0.21046838553610 0.81917885744109 0.21245210882463 78.960 56 Se 0.69982904790018 0.28070220617897 0.61429526016757 78.960 57 Se 0.97866239906325 0.20117740352748 0.43274795665387 78.960 58 Se 0.30017095209982 0.78070220617897 0.88570473983243 78.960 59 Se 0.26485177088451 0.02022602160841 0.00665037546085 78.960 60 Se 0.30017095209982 0.71929779382103 0.38570473983243 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.309205361589271 0.000000000000000 0.000000000000000 b 0.000000000000000 15.517961900000000 0.000000000000000 c -9.019914013226218 0.000000000000000 20.453149314403355 Atomic positions (fractional): 1 K 0.75358485260518 0.20965846823433 0.99813022755970 39.098 > 1 2 K 0.75358485260518 0.70965846823433 0.99813022755970 39.098 > 1 3 K 0.55983747285903 0.45065929394431 0.82491197771045 39.098 > 3 4 K 0.55983747285903 0.95065929394431 0.82491197771045 39.098 > 3 5 K 0.24641514739482 0.29034153176567 0.00186977244030 39.098 > 5 6 K 0.24641514739482 0.79034153176567 0.00186977244030 39.098 > 5 7 K 0.75358485260518 0.04034153176567 0.49813022755969 39.098 > 7 8 K 0.75358485260518 0.54034153176567 0.49813022755969 39.098 > 7 9 K 0.44016252714097 0.04934070605569 0.17508802228955 39.098 > 9 10 K 0.44016252714097 0.54934070605569 0.17508802228955 39.098 > 9 11 K 0.24641514739482 0.45965846823433 0.50186977244030 39.098 > 11 12 K 0.24641514739482 0.95965846823433 0.50186977244030 39.098 > 11 13 K 0.55983747285903 0.29934070605569 0.32491197771045 39.098 > 13 14 K 0.55983747285903 0.79934070605569 0.32491197771045 39.098 > 13 15 K 0.44016252714097 0.20065929394431 0.67508802228955 39.098 > 15 16 K 0.44016252714097 0.70065929394431 0.67508802228955 39.098 > 15 17 Th 0.10303731144493 0.20561827017079 0.35426336941522 232.038 > 17 18 Th 0.10303731144493 0.70561827017079 0.35426336941522 232.038 > 17 19 Th 0.89696268855507 0.29438172982921 0.64573663058478 232.038 > 19 20 Th 0.89696268855507 0.79438172982921 0.64573663058478 232.038 > 19 21 Th 0.89696268855507 0.45561827017079 0.14573663058478 232.038 > 21 22 Th 0.89696268855507 0.95561827017079 0.14573663058478 232.038 > 21 23 Th 0.10303731144493 0.04438172982921 0.85426336941522 232.038 > 23 24 Th 0.10303731144493 0.54438172982921 0.85426336941522 232.038 > 23 25 P 0.61660521737830 0.43584436397874 0.65949905110969 30.974 > 25 26 P 0.61660521737830 0.93584436397874 0.65949905110969 30.974 > 25 27 P 0.38339478262170 0.06415563602126 0.34050094889031 30.974 > 27 28 P 0.38339478262170 0.56415563602126 0.34050094889031 30.974 > 27 29 P 0.07020382142584 0.05728278798037 0.01408999236918 30.974 > 29 30 P 0.07020382142584 0.55728278798037 0.01408999236918 30.974 > 29 31 P 0.92979617857416 0.30728278798037 0.48591000763082 30.974 > 31 32 P 0.92979617857416 0.80728278798037 0.48591000763082 30.974 > 31 33 P 0.22345781847861 0.45682817175495 0.30720534066181 30.974 > 33 34 P 0.22345781847861 0.95682817175495 0.30720534066181 30.974 > 33 35 P 0.77654218152139 0.04317182824505 0.69279465933819 30.974 > 35 36 P 0.77654218152139 0.54317182824505 0.69279465933819 30.974 > 35 37 P 0.38339478262170 0.18584436397874 0.84050094889031 30.974 > 37 38 P 0.38339478262170 0.68584436397874 0.84050094889031 30.974 > 37 39 P 0.77654218152139 0.20682817175495 0.19279465933819 30.974 > 39 40 P 0.77654218152139 0.70682817175495 0.19279465933819 30.974 > 39 41 P 0.92979617857416 0.44271721201963 0.98591000763082 30.974 > 41 42 P 0.92979617857416 0.94271721201963 0.98591000763082 30.974 > 41 43 P 0.61660521737830 0.31415563602126 0.15949905110969 30.974 > 43 44 P 0.61660521737830 0.81415563602126 0.15949905110969 30.974 > 43 45 P 0.22345781847861 0.29317182824505 0.80720534066181 30.974 > 45 46 P 0.22345781847861 0.79317182824505 0.80720534066181 30.974 > 45 47 P 0.07020382142584 0.19271721201963 0.51408999236918 30.974 > 47 48 P 0.07020382142584 0.69271721201963 0.51408999236918 30.974 > 47 49 Se 0.78953161446390 0.09041057127946 0.78754789117537 78.960 > 49 50 Se 0.78953161446390 0.59041057127946 0.78754789117537 78.960 > 49 51 Se 0.01842891049736 0.02373443232050 0.29136924903135 78.960 > 51 52 Se 0.01842891049736 0.52373443232050 0.29136924903135 78.960 > 51 53 Se 0.36901279771743 0.13923898417633 0.93213498109267 78.960 > 53 54 Se 0.36901279771743 0.63923898417633 0.93213498109267 78.960 > 53 55 Se 0.27429733736523 0.16699864829962 0.27119132391230 78.960 > 55 56 Se 0.27429733736523 0.66699864829962 0.27119132391230 78.960 > 55 57 Se 0.57844858454034 0.01610700300410 0.34010143104057 78.960 > 57 58 Se 0.57844858454034 0.51610700300410 0.34010143104057 78.960 > 57 59 Se 0.69982904790018 0.10964889691052 0.11429526016757 78.960 > 59 60 Se 0.69982904790018 0.60964889691052 0.11429526016757 78.960 > 59 61 Se 0.92364522538948 0.35066323847612 0.39189399749659 78.960 > 61 62 Se 0.92364522538948 0.85066323847612 0.39189399749659 78.960 > 61 63 Se 0.92364522538948 0.39933676152388 0.89189399749659 78.960 > 63 64 Se 0.92364522538948 0.89933676152388 0.89189399749659 78.960 > 63 65 Se 0.21046838553610 0.34041057127946 0.71245210882463 78.960 > 65 66 Se 0.21046838553610 0.84041057127946 0.71245210882463 78.960 > 65 67 Se 0.07635477461052 0.14933676152388 0.60810600250341 78.960 > 67 68 Se 0.07635477461052 0.64933676152388 0.60810600250341 78.960 > 67 69 Se 0.72570266263477 0.41699864829962 0.22880867608770 78.960 > 69 70 Se 0.72570266263477 0.91699864829962 0.22880867608770 78.960 > 69 71 Se 0.42155141545966 0.26610700300410 0.15989856895943 78.960 > 71 72 Se 0.42155141545966 0.76610700300410 0.15989856895943 78.960 > 71 73 Se 0.02133760093675 0.35058870176374 0.06725204334613 78.960 > 73 74 Se 0.02133760093675 0.85058870176374 0.06725204334613 78.960 > 73 75 Se 0.73514822911549 0.26011301080420 0.49334962453915 78.960 > 75 76 Se 0.73514822911549 0.76011301080420 0.49334962453915 78.960 > 75 77 Se 0.73514822911549 0.48988698919580 0.99334962453915 78.960 > 77 78 Se 0.73514822911549 0.98988698919580 0.99334962453915 78.960 > 77 79 Se 0.97866239906325 0.14941129823626 0.93274795665387 78.960 > 79 80 Se 0.97866239906325 0.64941129823626 0.93274795665387 78.960 > 79 81 Se 0.78953161446390 0.15958942872054 0.28754789117537 78.960 > 81 82 Se 0.78953161446390 0.65958942872054 0.28754789117537 78.960 > 81 83 Se 0.57844858454034 0.23389299699590 0.84010143104057 78.960 > 83 84 Se 0.57844858454034 0.73389299699590 0.84010143104057 78.960 > 83 85 Se 0.36901279771743 0.11076101582367 0.43213498109267 78.960 > 85 86 Se 0.36901279771743 0.61076101582367 0.43213498109267 78.960 > 85 87 Se 0.01842891049736 0.22626556767950 0.79136924903135 78.960 > 87 88 Se 0.01842891049736 0.72626556767950 0.79136924903135 78.960 > 87 89 Se 0.26485177088451 0.23988698919580 0.50665037546085 78.960 > 89 90 Se 0.26485177088451 0.73988698919580 0.50665037546085 78.960 > 89 91 Se 0.02133760093675 0.39941129823626 0.56725204334613 78.960 > 91 92 Se 0.02133760093675 0.89941129823626 0.56725204334613 78.960 > 91 93 Se 0.07635477461052 0.10066323847612 0.10810600250341 78.960 > 93 94 Se 0.07635477461052 0.60066323847612 0.10810600250341 78.960 > 93 95 Se 0.63098720228257 0.38923898417633 0.56786501890733 78.960 > 95 96 Se 0.63098720228257 0.88923898417633 0.56786501890733 78.960 > 95 97 Se 0.27429733736523 0.08300135170038 0.77119132391230 78.960 > 97 98 Se 0.27429733736523 0.58300135170038 0.77119132391230 78.960 > 97 99 Se 0.98157108950264 0.27373443232050 0.20863075096865 78.960 > 99 100 Se 0.98157108950264 0.77373443232050 0.20863075096865 78.960 > 99 101 Se 0.72570266263477 0.33300135170038 0.72880867608770 78.960 > 101 102 Se 0.72570266263477 0.83300135170038 0.72880867608770 78.960 > 101 103 Se 0.63098720228257 0.36076101582367 0.06786501890733 78.960 > 103 104 Se 0.63098720228257 0.86076101582367 0.06786501890733 78.960 > 103 105 Se 0.98157108950264 0.47626556767950 0.70863075096865 78.960 > 105 106 Se 0.98157108950264 0.97626556767950 0.70863075096865 78.960 > 105 107 Se 0.42155141545966 0.48389299699590 0.65989856895943 78.960 > 107 108 Se 0.42155141545966 0.98389299699590 0.65989856895943 78.960 > 107 109 Se 0.21046838553610 0.40958942872054 0.21245210882463 78.960 > 109 110 Se 0.21046838553610 0.90958942872054 0.21245210882463 78.960 > 109 111 Se 0.69982904790018 0.14035110308948 0.61429526016757 78.960 > 111 112 Se 0.69982904790018 0.64035110308948 0.61429526016757 78.960 > 111 113 Se 0.97866239906325 0.10058870176374 0.43274795665387 78.960 > 113 114 Se 0.97866239906325 0.60058870176374 0.43274795665387 78.960 > 113 115 Se 0.30017095209982 0.39035110308948 0.88570473983243 78.960 > 115 116 Se 0.30017095209982 0.89035110308948 0.88570473983243 78.960 > 115 117 Se 0.26485177088451 0.01011301080420 0.00665037546085 78.960 > 117 118 Se 0.26485177088451 0.51011301080420 0.00665037546085 78.960 > 117 119 Se 0.30017095209982 0.35964889691052 0.38570473983243 78.960 > 119 120 Se 0.30017095209982 0.85964889691052 0.38570473983243 78.960 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7552855 0.0000000 -0.8379128 0.0000000 7.0272986 0.0000000 -0.8379130 0.0000000 7.4198229 -------------------------- Born effective charges -------------------------- 1 K 1.1531195 -0.1079136 0.3414827 -0.0599314 1.3456581 0.1958980 -0.0745623 0.0868517 1.3179750 2 K 1.6909609 0.2110338 -0.1680362 0.0449220 1.1981103 -0.0038424 0.1514804 0.0145999 1.2790580 3 K 1.1531195 -0.1079136 0.3414827 -0.0599314 1.3456581 0.1958980 -0.0745623 0.0868517 1.3179750 4 K 1.1531195 0.1079136 0.3414827 0.0599314 1.3456581 -0.1958980 -0.0745623 -0.0868517 1.3179750 5 K 1.6909609 0.2110338 -0.1680362 0.0449220 1.1981103 -0.0038424 0.1514804 0.0145999 1.2790580 6 K 1.1531195 0.1079136 0.3414827 0.0599314 1.3456581 -0.1958980 -0.0745623 -0.0868517 1.3179750 7 K 1.6909609 -0.2110338 -0.1680362 -0.0449220 1.1981103 0.0038424 0.1514804 -0.0145999 1.2790580 8 K 1.6909609 -0.2110338 -0.1680362 -0.0449220 1.1981103 0.0038424 0.1514804 -0.0145999 1.2790580 9 Th 3.8455882 -0.6197172 -0.4508905 -0.1699854 4.5351328 0.3927846 -1.1527286 0.5107073 4.4453571 10 Th 3.8455882 -0.6197172 -0.4508905 -0.1699854 4.5351328 0.3927846 -1.1527286 0.5107073 4.4453571 11 Th 3.8455882 0.6197172 -0.4508905 0.1699854 4.5351328 -0.3927846 -1.1527286 -0.5107073 4.4453571 12 Th 3.8455882 0.6197172 -0.4508905 0.1699854 4.5351328 -0.3927846 -1.1527286 -0.5107073 4.4453571 13 P 2.6009249 -0.6285728 0.0439499 -0.3404620 1.6989688 0.1381507 0.2426844 -0.2494314 1.0524119 14 P 2.6009249 -0.6285728 0.0439499 -0.3404620 1.6989688 0.1381507 0.2426844 -0.2494314 1.0524119 15 P 2.1531183 -0.2788766 -1.0559217 -0.0975684 0.6813390 -0.1802226 -1.8687087 -0.5329196 2.5971323 16 P 2.1531183 0.2788766 -1.0559217 0.0975684 0.6813390 0.1802226 -1.8687087 0.5329196 2.5971323 17 P 0.3918648 0.1848915 0.0173591 -0.5078509 2.2426097 -0.7175432 -0.3062113 -0.4514041 2.0836332 18 P 0.3918648 0.1848915 0.0173591 -0.5078509 2.2426097 -0.7175432 -0.3062113 -0.4514041 2.0836332 19 P 2.6009249 0.6285728 0.0439499 0.3404620 1.6989688 -0.1381507 0.2426844 0.2494314 1.0524119 20 P 0.3918648 -0.1848915 0.0173591 0.5078509 2.2426097 0.7175432 -0.3062113 0.4514041 2.0836332 21 P 2.1531183 -0.2788766 -1.0559217 -0.0975684 0.6813390 -0.1802226 -1.8687087 -0.5329196 2.5971323 22 P 2.6009249 0.6285728 0.0439499 0.3404620 1.6989688 -0.1381507 0.2426844 0.2494314 1.0524119 23 P 0.3918648 -0.1848915 0.0173591 0.5078509 2.2426097 0.7175432 -0.3062113 0.4514041 2.0836332 24 P 2.1531183 0.2788766 -1.0559217 0.0975684 0.6813390 0.1802226 -1.8687087 0.5329196 2.5971323 25 Se -1.0979272 -0.4001033 -0.0153779 -0.2162446 -1.4549162 -0.4135660 -0.0947130 -0.0942613 -1.1215037 26 Se -0.6100366 -0.1774158 -0.0439591 -0.7024208 -1.2334097 -0.7745352 -0.0636326 -0.6953715 -1.8982916 27 Se -1.1350506 0.0411909 -0.6177786 -0.1545670 -1.1037883 -0.3008107 -0.3632503 -0.3674424 -1.1400341 28 Se -1.1507218 0.0424142 0.4587089 0.1348884 -1.4855037 0.0262401 0.3294773 0.2174879 -1.2249197 29 Se -2.5379673 0.6529607 -0.1932214 0.3814484 -1.0797166 -0.0623371 -0.2716472 0.0101347 -0.8119437 30 Se -0.7943578 0.4018876 -0.0470213 0.5536331 -2.7808773 -0.5738880 0.1705580 -0.7369932 -1.2657100 31 Se -1.5027874 0.5136188 0.8802847 0.3321400 -0.9744429 0.0529832 1.5952251 -0.3433598 -1.8270198 32 Se -1.5027874 -0.5136188 0.8802847 -0.3321400 -0.9744429 -0.0529832 1.5952251 0.3433598 -1.8270198 33 Se -1.0979272 0.4001033 -0.0153779 0.2162446 -1.4549162 0.4135660 -0.0947130 0.0942613 -1.1215037 34 Se -1.5027874 0.5136188 0.8802847 0.3321400 -0.9744429 0.0529832 1.5952251 -0.3433598 -1.8270198 35 Se -1.1507218 -0.0424142 0.4587089 -0.1348884 -1.4855037 -0.0262401 0.3294773 -0.2174879 -1.2249197 36 Se -2.5379673 -0.6529607 -0.1932214 -0.3814484 -1.0797166 0.0623371 -0.2716472 -0.0101347 -0.8119437 37 Se -1.0481038 0.2311582 0.4480921 0.1331139 -0.8817224 0.2399482 0.6644753 0.4328149 -2.0301589 38 Se -1.9586240 -0.0701136 0.4023294 0.1390397 -0.7074417 -0.0663587 1.0415536 -0.2922152 -1.4559861 39 Se -1.9586240 0.0701136 0.4023294 -0.1390397 -0.7074417 0.0663587 1.0415536 0.2922152 -1.4559861 40 Se -1.0481038 0.2311582 0.4480921 0.1331139 -0.8817224 0.2399482 0.6644753 0.4328149 -2.0301589 41 Se -1.0979272 0.4001033 -0.0153779 0.2162446 -1.4549162 0.4135660 -0.0947130 0.0942613 -1.1215037 42 Se -2.5379673 -0.6529607 -0.1932214 -0.3814484 -1.0797166 0.0623371 -0.2716472 -0.0101347 -0.8119437 43 Se -1.1350506 -0.0411909 -0.6177786 0.1545670 -1.1037883 0.3008107 -0.3632503 0.3674424 -1.1400341 44 Se -0.6100366 0.1774158 -0.0439591 0.7024208 -1.2334097 0.7745352 -0.0636326 0.6953715 -1.8982916 45 Se -1.9586240 -0.0701136 0.4023294 0.1390397 -0.7074417 -0.0663587 1.0415536 -0.2922152 -1.4559861 46 Se -1.0481038 -0.2311582 0.4480921 -0.1331139 -0.8817224 -0.2399482 0.6644753 -0.4328149 -2.0301589 47 Se -1.5027874 -0.5136188 0.8802847 -0.3321400 -0.9744429 -0.0529832 1.5952251 0.3433598 -1.8270198 48 Se -1.1350506 -0.0411909 -0.6177786 0.1545670 -1.1037883 0.3008107 -0.3632503 0.3674424 -1.1400341 49 Se -1.1507218 -0.0424142 0.4587089 -0.1348884 -1.4855037 -0.0262401 0.3294773 -0.2174879 -1.2249197 50 Se -0.6100366 0.1774158 -0.0439591 0.7024208 -1.2334097 0.7745352 -0.0636326 0.6953715 -1.8982916 51 Se -1.1507218 0.0424142 0.4587089 0.1348884 -1.4855037 0.0262401 0.3294773 0.2174879 -1.2249197 52 Se -1.1350506 0.0411909 -0.6177786 -0.1545670 -1.1037883 -0.3008107 -0.3632503 -0.3674424 -1.1400341 53 Se -0.6100366 -0.1774158 -0.0439591 -0.7024208 -1.2334097 -0.7745352 -0.0636326 -0.6953715 -1.8982916 54 Se -2.5379673 0.6529607 -0.1932214 0.3814484 -1.0797166 -0.0623371 -0.2716472 0.0101347 -0.8119437 55 Se -1.0979272 -0.4001033 -0.0153779 -0.2162446 -1.4549162 -0.4135660 -0.0947130 -0.0942613 -1.1215037 56 Se -0.7943578 -0.4018876 -0.0470213 -0.5536331 -2.7808773 0.5738880 0.1705580 0.7369932 -1.2657100 57 Se -1.0481038 -0.2311582 0.4480921 -0.1331139 -0.8817224 -0.2399482 0.6644753 -0.4328149 -2.0301589 58 Se -0.7943578 0.4018876 -0.0470213 0.5536331 -2.7808773 -0.5738880 0.1705580 -0.7369932 -1.2657100 59 Se -1.9586240 0.0701136 0.4023294 -0.1390397 -0.7074417 0.0663587 1.0415536 0.2922152 -1.4559861 60 Se -0.7943578 -0.4018876 -0.0470213 -0.5536331 -2.7808773 0.5738880 0.1705580 0.7369932 -1.2657100 ---------------------------------------------------------------------------- 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] [-0.0040 0.0000 0.0091] [ 0.0040 0.0000 -0.0091] Computing fc3[ 3, 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] [-0.0040 0.0000 0.0091] [ 0.0040 0.0000 -0.0091] 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] [-0.0040 0.0000 0.0091] [ 0.0040 0.0000 -0.0091] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0040 0.0000 0.0091] [ 0.0040 0.0000 -0.0091] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0040 0.0000 0.0091] [ 0.0040 0.0000 -0.0091] 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] [-0.0040 0.0000 0.0091] [ 0.0040 0.0000 -0.0091] 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] [-0.0040 0.0000 0.0091] [ 0.0040 0.0000 -0.0091] Computing fc3[ 51, 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] [-0.0040 0.0000 0.0091] [ 0.0040 0.0000 -0.0091] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0040 0.0000 0.0091] [ 0.0040 0.0000 -0.0091] Computing fc3[ 55, 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] [-0.0040 0.0000 0.0091] [ 0.0040 0.0000 -0.0091] Computing fc3[ 57, 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] [-0.0040 0.0000 0.0091] [ 0.0040 0.0000 -0.0091] Computing fc3[ 59, 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] [-0.0040 0.0000 0.0091] [ 0.0040 0.0000 -0.0091] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0040 0.0000 0.0091] [ 0.0040 0.0000 -0.0091] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0040 0.0000 0.0091] [ 0.0040 0.0000 -0.0091] Computing fc3[ 75, 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] [-0.0040 0.0000 0.0091] [ 0.0040 0.0000 -0.0091] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) 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 18:00:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:00:33]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.309205361589271 0.000000000000000 0.000000000000000 b 0.000000000000000 7.758980950000000 0.000000000000000 c -9.019914013226218 0.000000000000000 20.453149314403355 Atomic positions (fractional): 1 K 0.75358485260518 0.41931693646867 0.99813022755970 39.098 2 K 0.55983747285903 0.90131858788863 0.82491197771045 39.098 3 K 0.24641514739482 0.58068306353133 0.00186977244030 39.098 4 K 0.75358485260518 0.08068306353133 0.49813022755969 39.098 5 K 0.44016252714097 0.09868141211137 0.17508802228955 39.098 6 K 0.24641514739482 0.91931693646867 0.50186977244030 39.098 7 K 0.55983747285903 0.59868141211137 0.32491197771045 39.098 8 K 0.44016252714097 0.40131858788863 0.67508802228955 39.098 9 Th 0.10303731144493 0.41123654034159 0.35426336941522 232.038 10 Th 0.89696268855507 0.58876345965841 0.64573663058478 232.038 11 Th 0.89696268855507 0.91123654034159 0.14573663058478 232.038 12 Th 0.10303731144493 0.08876345965841 0.85426336941522 232.038 13 P 0.61660521737830 0.87168872795748 0.65949905110969 30.974 14 P 0.38339478262170 0.12831127204252 0.34050094889031 30.974 15 P 0.07020382142584 0.11456557596075 0.01408999236918 30.974 16 P 0.92979617857416 0.61456557596075 0.48591000763082 30.974 17 P 0.22345781847861 0.91365634350990 0.30720534066181 30.974 18 P 0.77654218152139 0.08634365649010 0.69279465933819 30.974 19 P 0.38339478262170 0.37168872795748 0.84050094889031 30.974 20 P 0.77654218152139 0.41365634350990 0.19279465933819 30.974 21 P 0.92979617857416 0.88543442403925 0.98591000763082 30.974 22 P 0.61660521737830 0.62831127204252 0.15949905110969 30.974 23 P 0.22345781847861 0.58634365649010 0.80720534066181 30.974 24 P 0.07020382142584 0.38543442403925 0.51408999236918 30.974 25 Se 0.78953161446390 0.18082114255891 0.78754789117537 78.960 26 Se 0.01842891049736 0.04746886464100 0.29136924903135 78.960 27 Se 0.36901279771743 0.27847796835266 0.93213498109267 78.960 28 Se 0.27429733736523 0.33399729659925 0.27119132391230 78.960 29 Se 0.57844858454034 0.03221400600819 0.34010143104057 78.960 30 Se 0.69982904790018 0.21929779382104 0.11429526016757 78.960 31 Se 0.92364522538948 0.70132647695224 0.39189399749659 78.960 32 Se 0.92364522538948 0.79867352304776 0.89189399749659 78.960 33 Se 0.21046838553610 0.68082114255891 0.71245210882463 78.960 34 Se 0.07635477461052 0.29867352304776 0.60810600250341 78.960 35 Se 0.72570266263477 0.83399729659925 0.22880867608770 78.960 36 Se 0.42155141545966 0.53221400600819 0.15989856895943 78.960 37 Se 0.02133760093675 0.70117740352748 0.06725204334613 78.960 38 Se 0.73514822911549 0.52022602160841 0.49334962453915 78.960 39 Se 0.73514822911549 0.97977397839159 0.99334962453915 78.960 40 Se 0.97866239906325 0.29882259647253 0.93274795665387 78.960 41 Se 0.78953161446390 0.31917885744109 0.28754789117537 78.960 42 Se 0.57844858454034 0.46778599399181 0.84010143104057 78.960 43 Se 0.36901279771743 0.22152203164734 0.43213498109267 78.960 44 Se 0.01842891049736 0.45253113535900 0.79136924903135 78.960 45 Se 0.26485177088451 0.47977397839159 0.50665037546085 78.960 46 Se 0.02133760093675 0.79882259647252 0.56725204334613 78.960 47 Se 0.07635477461052 0.20132647695224 0.10810600250341 78.960 48 Se 0.63098720228257 0.77847796835266 0.56786501890733 78.960 49 Se 0.27429733736523 0.16600270340075 0.77119132391230 78.960 50 Se 0.98157108950264 0.54746886464100 0.20863075096865 78.960 51 Se 0.72570266263477 0.66600270340075 0.72880867608770 78.960 52 Se 0.63098720228257 0.72152203164734 0.06786501890733 78.960 53 Se 0.98157108950264 0.95253113535900 0.70863075096865 78.960 54 Se 0.42155141545966 0.96778599399181 0.65989856895943 78.960 55 Se 0.21046838553610 0.81917885744109 0.21245210882463 78.960 56 Se 0.69982904790018 0.28070220617897 0.61429526016757 78.960 57 Se 0.97866239906325 0.20117740352748 0.43274795665387 78.960 58 Se 0.30017095209982 0.78070220617897 0.88570473983243 78.960 59 Se 0.26485177088451 0.02022602160841 0.00665037546085 78.960 60 Se 0.30017095209982 0.71929779382103 0.38570473983243 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.309205361589271 0.000000000000000 0.000000000000000 b 0.000000000000000 15.517961900000000 0.000000000000000 c -9.019914013226218 0.000000000000000 20.453149314403355 Atomic positions (fractional): 1 K 0.75358485260518 0.20965846823433 0.99813022755970 39.098 > 1 2 K 0.75358485260518 0.70965846823433 0.99813022755970 39.098 > 1 3 K 0.55983747285903 0.45065929394431 0.82491197771045 39.098 > 3 4 K 0.55983747285903 0.95065929394431 0.82491197771045 39.098 > 3 5 K 0.24641514739482 0.29034153176567 0.00186977244030 39.098 > 5 6 K 0.24641514739482 0.79034153176567 0.00186977244030 39.098 > 5 7 K 0.75358485260518 0.04034153176567 0.49813022755969 39.098 > 7 8 K 0.75358485260518 0.54034153176567 0.49813022755969 39.098 > 7 9 K 0.44016252714097 0.04934070605569 0.17508802228955 39.098 > 9 10 K 0.44016252714097 0.54934070605569 0.17508802228955 39.098 > 9 11 K 0.24641514739482 0.45965846823433 0.50186977244030 39.098 > 11 12 K 0.24641514739482 0.95965846823433 0.50186977244030 39.098 > 11 13 K 0.55983747285903 0.29934070605569 0.32491197771045 39.098 > 13 14 K 0.55983747285903 0.79934070605569 0.32491197771045 39.098 > 13 15 K 0.44016252714097 0.20065929394431 0.67508802228955 39.098 > 15 16 K 0.44016252714097 0.70065929394431 0.67508802228955 39.098 > 15 17 Th 0.10303731144493 0.20561827017079 0.35426336941522 232.038 > 17 18 Th 0.10303731144493 0.70561827017079 0.35426336941522 232.038 > 17 19 Th 0.89696268855507 0.29438172982921 0.64573663058478 232.038 > 19 20 Th 0.89696268855507 0.79438172982921 0.64573663058478 232.038 > 19 21 Th 0.89696268855507 0.45561827017079 0.14573663058478 232.038 > 21 22 Th 0.89696268855507 0.95561827017079 0.14573663058478 232.038 > 21 23 Th 0.10303731144493 0.04438172982921 0.85426336941522 232.038 > 23 24 Th 0.10303731144493 0.54438172982921 0.85426336941522 232.038 > 23 25 P 0.61660521737830 0.43584436397874 0.65949905110969 30.974 > 25 26 P 0.61660521737830 0.93584436397874 0.65949905110969 30.974 > 25 27 P 0.38339478262170 0.06415563602126 0.34050094889031 30.974 > 27 28 P 0.38339478262170 0.56415563602126 0.34050094889031 30.974 > 27 29 P 0.07020382142584 0.05728278798037 0.01408999236918 30.974 > 29 30 P 0.07020382142584 0.55728278798037 0.01408999236918 30.974 > 29 31 P 0.92979617857416 0.30728278798037 0.48591000763082 30.974 > 31 32 P 0.92979617857416 0.80728278798037 0.48591000763082 30.974 > 31 33 P 0.22345781847861 0.45682817175495 0.30720534066181 30.974 > 33 34 P 0.22345781847861 0.95682817175495 0.30720534066181 30.974 > 33 35 P 0.77654218152139 0.04317182824505 0.69279465933819 30.974 > 35 36 P 0.77654218152139 0.54317182824505 0.69279465933819 30.974 > 35 37 P 0.38339478262170 0.18584436397874 0.84050094889031 30.974 > 37 38 P 0.38339478262170 0.68584436397874 0.84050094889031 30.974 > 37 39 P 0.77654218152139 0.20682817175495 0.19279465933819 30.974 > 39 40 P 0.77654218152139 0.70682817175495 0.19279465933819 30.974 > 39 41 P 0.92979617857416 0.44271721201963 0.98591000763082 30.974 > 41 42 P 0.92979617857416 0.94271721201963 0.98591000763082 30.974 > 41 43 P 0.61660521737830 0.31415563602126 0.15949905110969 30.974 > 43 44 P 0.61660521737830 0.81415563602126 0.15949905110969 30.974 > 43 45 P 0.22345781847861 0.29317182824505 0.80720534066181 30.974 > 45 46 P 0.22345781847861 0.79317182824505 0.80720534066181 30.974 > 45 47 P 0.07020382142584 0.19271721201963 0.51408999236918 30.974 > 47 48 P 0.07020382142584 0.69271721201963 0.51408999236918 30.974 > 47 49 Se 0.78953161446390 0.09041057127946 0.78754789117537 78.960 > 49 50 Se 0.78953161446390 0.59041057127946 0.78754789117537 78.960 > 49 51 Se 0.01842891049736 0.02373443232050 0.29136924903135 78.960 > 51 52 Se 0.01842891049736 0.52373443232050 0.29136924903135 78.960 > 51 53 Se 0.36901279771743 0.13923898417633 0.93213498109267 78.960 > 53 54 Se 0.36901279771743 0.63923898417633 0.93213498109267 78.960 > 53 55 Se 0.27429733736523 0.16699864829962 0.27119132391230 78.960 > 55 56 Se 0.27429733736523 0.66699864829962 0.27119132391230 78.960 > 55 57 Se 0.57844858454034 0.01610700300410 0.34010143104057 78.960 > 57 58 Se 0.57844858454034 0.51610700300410 0.34010143104057 78.960 > 57 59 Se 0.69982904790018 0.10964889691052 0.11429526016757 78.960 > 59 60 Se 0.69982904790018 0.60964889691052 0.11429526016757 78.960 > 59 61 Se 0.92364522538948 0.35066323847612 0.39189399749659 78.960 > 61 62 Se 0.92364522538948 0.85066323847612 0.39189399749659 78.960 > 61 63 Se 0.92364522538948 0.39933676152388 0.89189399749659 78.960 > 63 64 Se 0.92364522538948 0.89933676152388 0.89189399749659 78.960 > 63 65 Se 0.21046838553610 0.34041057127946 0.71245210882463 78.960 > 65 66 Se 0.21046838553610 0.84041057127946 0.71245210882463 78.960 > 65 67 Se 0.07635477461052 0.14933676152388 0.60810600250341 78.960 > 67 68 Se 0.07635477461052 0.64933676152388 0.60810600250341 78.960 > 67 69 Se 0.72570266263477 0.41699864829962 0.22880867608770 78.960 > 69 70 Se 0.72570266263477 0.91699864829962 0.22880867608770 78.960 > 69 71 Se 0.42155141545966 0.26610700300410 0.15989856895943 78.960 > 71 72 Se 0.42155141545966 0.76610700300410 0.15989856895943 78.960 > 71 73 Se 0.02133760093675 0.35058870176374 0.06725204334613 78.960 > 73 74 Se 0.02133760093675 0.85058870176374 0.06725204334613 78.960 > 73 75 Se 0.73514822911549 0.26011301080420 0.49334962453915 78.960 > 75 76 Se 0.73514822911549 0.76011301080420 0.49334962453915 78.960 > 75 77 Se 0.73514822911549 0.48988698919580 0.99334962453915 78.960 > 77 78 Se 0.73514822911549 0.98988698919580 0.99334962453915 78.960 > 77 79 Se 0.97866239906325 0.14941129823626 0.93274795665387 78.960 > 79 80 Se 0.97866239906325 0.64941129823626 0.93274795665387 78.960 > 79 81 Se 0.78953161446390 0.15958942872054 0.28754789117537 78.960 > 81 82 Se 0.78953161446390 0.65958942872054 0.28754789117537 78.960 > 81 83 Se 0.57844858454034 0.23389299699590 0.84010143104057 78.960 > 83 84 Se 0.57844858454034 0.73389299699590 0.84010143104057 78.960 > 83 85 Se 0.36901279771743 0.11076101582367 0.43213498109267 78.960 > 85 86 Se 0.36901279771743 0.61076101582367 0.43213498109267 78.960 > 85 87 Se 0.01842891049736 0.22626556767950 0.79136924903135 78.960 > 87 88 Se 0.01842891049736 0.72626556767950 0.79136924903135 78.960 > 87 89 Se 0.26485177088451 0.23988698919580 0.50665037546085 78.960 > 89 90 Se 0.26485177088451 0.73988698919580 0.50665037546085 78.960 > 89 91 Se 0.02133760093675 0.39941129823626 0.56725204334613 78.960 > 91 92 Se 0.02133760093675 0.89941129823626 0.56725204334613 78.960 > 91 93 Se 0.07635477461052 0.10066323847612 0.10810600250341 78.960 > 93 94 Se 0.07635477461052 0.60066323847612 0.10810600250341 78.960 > 93 95 Se 0.63098720228257 0.38923898417633 0.56786501890733 78.960 > 95 96 Se 0.63098720228257 0.88923898417633 0.56786501890733 78.960 > 95 97 Se 0.27429733736523 0.08300135170038 0.77119132391230 78.960 > 97 98 Se 0.27429733736523 0.58300135170038 0.77119132391230 78.960 > 97 99 Se 0.98157108950264 0.27373443232050 0.20863075096865 78.960 > 99 100 Se 0.98157108950264 0.77373443232050 0.20863075096865 78.960 > 99 101 Se 0.72570266263477 0.33300135170038 0.72880867608770 78.960 > 101 102 Se 0.72570266263477 0.83300135170038 0.72880867608770 78.960 > 101 103 Se 0.63098720228257 0.36076101582367 0.06786501890733 78.960 > 103 104 Se 0.63098720228257 0.86076101582367 0.06786501890733 78.960 > 103 105 Se 0.98157108950264 0.47626556767950 0.70863075096865 78.960 > 105 106 Se 0.98157108950264 0.97626556767950 0.70863075096865 78.960 > 105 107 Se 0.42155141545966 0.48389299699590 0.65989856895943 78.960 > 107 108 Se 0.42155141545966 0.98389299699590 0.65989856895943 78.960 > 107 109 Se 0.21046838553610 0.40958942872054 0.21245210882463 78.960 > 109 110 Se 0.21046838553610 0.90958942872054 0.21245210882463 78.960 > 109 111 Se 0.69982904790018 0.14035110308948 0.61429526016757 78.960 > 111 112 Se 0.69982904790018 0.64035110308948 0.61429526016757 78.960 > 111 113 Se 0.97866239906325 0.10058870176374 0.43274795665387 78.960 > 113 114 Se 0.97866239906325 0.60058870176374 0.43274795665387 78.960 > 113 115 Se 0.30017095209982 0.39035110308948 0.88570473983243 78.960 > 115 116 Se 0.30017095209982 0.89035110308948 0.88570473983243 78.960 > 115 117 Se 0.26485177088451 0.01011301080420 0.00665037546085 78.960 > 117 118 Se 0.26485177088451 0.51011301080420 0.00665037546085 78.960 > 117 119 Se 0.30017095209982 0.35964889691052 0.38570473983243 78.960 > 119 120 Se 0.30017095209982 0.85964889691052 0.38570473983243 78.960 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.7552855 0.0000000 -0.8379128 0.0000000 7.0272986 0.0000000 -0.8379130 0.0000000 7.4198229 -------------------------- Born effective charges -------------------------- 1 K 1.1531195 -0.1079136 0.3414827 -0.0599314 1.3456581 0.1958980 -0.0745623 0.0868517 1.3179750 2 K 1.6909609 0.2110338 -0.1680362 0.0449220 1.1981103 -0.0038424 0.1514804 0.0145999 1.2790580 3 K 1.1531195 -0.1079136 0.3414827 -0.0599314 1.3456581 0.1958980 -0.0745623 0.0868517 1.3179750 4 K 1.1531195 0.1079136 0.3414827 0.0599314 1.3456581 -0.1958980 -0.0745623 -0.0868517 1.3179750 5 K 1.6909609 0.2110338 -0.1680362 0.0449220 1.1981103 -0.0038424 0.1514804 0.0145999 1.2790580 6 K 1.1531195 0.1079136 0.3414827 0.0599314 1.3456581 -0.1958980 -0.0745623 -0.0868517 1.3179750 7 K 1.6909609 -0.2110338 -0.1680362 -0.0449220 1.1981103 0.0038424 0.1514804 -0.0145999 1.2790580 8 K 1.6909609 -0.2110338 -0.1680362 -0.0449220 1.1981103 0.0038424 0.1514804 -0.0145999 1.2790580 9 Th 3.8455882 -0.6197172 -0.4508905 -0.1699854 4.5351328 0.3927846 -1.1527286 0.5107073 4.4453571 10 Th 3.8455882 -0.6197172 -0.4508905 -0.1699854 4.5351328 0.3927846 -1.1527286 0.5107073 4.4453571 11 Th 3.8455882 0.6197172 -0.4508905 0.1699854 4.5351328 -0.3927846 -1.1527286 -0.5107073 4.4453571 12 Th 3.8455882 0.6197172 -0.4508905 0.1699854 4.5351328 -0.3927846 -1.1527286 -0.5107073 4.4453571 13 P 2.6009249 -0.6285728 0.0439499 -0.3404620 1.6989688 0.1381507 0.2426844 -0.2494314 1.0524119 14 P 2.6009249 -0.6285728 0.0439499 -0.3404620 1.6989688 0.1381507 0.2426844 -0.2494314 1.0524119 15 P 2.1531183 -0.2788766 -1.0559217 -0.0975684 0.6813390 -0.1802226 -1.8687087 -0.5329196 2.5971323 16 P 2.1531183 0.2788766 -1.0559217 0.0975684 0.6813390 0.1802226 -1.8687087 0.5329196 2.5971323 17 P 0.3918648 0.1848915 0.0173591 -0.5078509 2.2426097 -0.7175432 -0.3062113 -0.4514041 2.0836332 18 P 0.3918648 0.1848915 0.0173591 -0.5078509 2.2426097 -0.7175432 -0.3062113 -0.4514041 2.0836332 19 P 2.6009249 0.6285728 0.0439499 0.3404620 1.6989688 -0.1381507 0.2426844 0.2494314 1.0524119 20 P 0.3918648 -0.1848915 0.0173591 0.5078509 2.2426097 0.7175432 -0.3062113 0.4514041 2.0836332 21 P 2.1531183 -0.2788766 -1.0559217 -0.0975684 0.6813390 -0.1802226 -1.8687087 -0.5329196 2.5971323 22 P 2.6009249 0.6285728 0.0439499 0.3404620 1.6989688 -0.1381507 0.2426844 0.2494314 1.0524119 23 P 0.3918648 -0.1848915 0.0173591 0.5078509 2.2426097 0.7175432 -0.3062113 0.4514041 2.0836332 24 P 2.1531183 0.2788766 -1.0559217 0.0975684 0.6813390 0.1802226 -1.8687087 0.5329196 2.5971323 25 Se -1.0979272 -0.4001033 -0.0153779 -0.2162446 -1.4549162 -0.4135660 -0.0947130 -0.0942613 -1.1215037 26 Se -0.6100366 -0.1774158 -0.0439591 -0.7024208 -1.2334097 -0.7745352 -0.0636326 -0.6953715 -1.8982916 27 Se -1.1350506 0.0411909 -0.6177786 -0.1545670 -1.1037883 -0.3008107 -0.3632503 -0.3674424 -1.1400341 28 Se -1.1507218 0.0424142 0.4587089 0.1348884 -1.4855037 0.0262401 0.3294773 0.2174879 -1.2249197 29 Se -2.5379673 0.6529607 -0.1932214 0.3814484 -1.0797166 -0.0623371 -0.2716472 0.0101347 -0.8119437 30 Se -0.7943578 0.4018876 -0.0470213 0.5536331 -2.7808773 -0.5738880 0.1705580 -0.7369932 -1.2657100 31 Se -1.5027874 0.5136188 0.8802847 0.3321400 -0.9744429 0.0529832 1.5952251 -0.3433598 -1.8270198 32 Se -1.5027874 -0.5136188 0.8802847 -0.3321400 -0.9744429 -0.0529832 1.5952251 0.3433598 -1.8270198 33 Se -1.0979272 0.4001033 -0.0153779 0.2162446 -1.4549162 0.4135660 -0.0947130 0.0942613 -1.1215037 34 Se -1.5027874 0.5136188 0.8802847 0.3321400 -0.9744429 0.0529832 1.5952251 -0.3433598 -1.8270198 35 Se -1.1507218 -0.0424142 0.4587089 -0.1348884 -1.4855037 -0.0262401 0.3294773 -0.2174879 -1.2249197 36 Se -2.5379673 -0.6529607 -0.1932214 -0.3814484 -1.0797166 0.0623371 -0.2716472 -0.0101347 -0.8119437 37 Se -1.0481038 0.2311582 0.4480921 0.1331139 -0.8817224 0.2399482 0.6644753 0.4328149 -2.0301589 38 Se -1.9586240 -0.0701136 0.4023294 0.1390397 -0.7074417 -0.0663587 1.0415536 -0.2922152 -1.4559861 39 Se -1.9586240 0.0701136 0.4023294 -0.1390397 -0.7074417 0.0663587 1.0415536 0.2922152 -1.4559861 40 Se -1.0481038 0.2311582 0.4480921 0.1331139 -0.8817224 0.2399482 0.6644753 0.4328149 -2.0301589 41 Se -1.0979272 0.4001033 -0.0153779 0.2162446 -1.4549162 0.4135660 -0.0947130 0.0942613 -1.1215037 42 Se -2.5379673 -0.6529607 -0.1932214 -0.3814484 -1.0797166 0.0623371 -0.2716472 -0.0101347 -0.8119437 43 Se -1.1350506 -0.0411909 -0.6177786 0.1545670 -1.1037883 0.3008107 -0.3632503 0.3674424 -1.1400341 44 Se -0.6100366 0.1774158 -0.0439591 0.7024208 -1.2334097 0.7745352 -0.0636326 0.6953715 -1.8982916 45 Se -1.9586240 -0.0701136 0.4023294 0.1390397 -0.7074417 -0.0663587 1.0415536 -0.2922152 -1.4559861 46 Se -1.0481038 -0.2311582 0.4480921 -0.1331139 -0.8817224 -0.2399482 0.6644753 -0.4328149 -2.0301589 47 Se -1.5027874 -0.5136188 0.8802847 -0.3321400 -0.9744429 -0.0529832 1.5952251 0.3433598 -1.8270198 48 Se -1.1350506 -0.0411909 -0.6177786 0.1545670 -1.1037883 0.3008107 -0.3632503 0.3674424 -1.1400341 49 Se -1.1507218 -0.0424142 0.4587089 -0.1348884 -1.4855037 -0.0262401 0.3294773 -0.2174879 -1.2249197 50 Se -0.6100366 0.1774158 -0.0439591 0.7024208 -1.2334097 0.7745352 -0.0636326 0.6953715 -1.8982916 51 Se -1.1507218 0.0424142 0.4587089 0.1348884 -1.4855037 0.0262401 0.3294773 0.2174879 -1.2249197 52 Se -1.1350506 0.0411909 -0.6177786 -0.1545670 -1.1037883 -0.3008107 -0.3632503 -0.3674424 -1.1400341 53 Se -0.6100366 -0.1774158 -0.0439591 -0.7024208 -1.2334097 -0.7745352 -0.0636326 -0.6953715 -1.8982916 54 Se -2.5379673 0.6529607 -0.1932214 0.3814484 -1.0797166 -0.0623371 -0.2716472 0.0101347 -0.8119437 55 Se -1.0979272 -0.4001033 -0.0153779 -0.2162446 -1.4549162 -0.4135660 -0.0947130 -0.0942613 -1.1215037 56 Se -0.7943578 -0.4018876 -0.0470213 -0.5536331 -2.7808773 0.5738880 0.1705580 0.7369932 -1.2657100 57 Se -1.0481038 -0.2311582 0.4480921 -0.1331139 -0.8817224 -0.2399482 0.6644753 -0.4328149 -2.0301589 58 Se -0.7943578 0.4018876 -0.0470213 0.5536331 -2.7808773 -0.5738880 0.1705580 -0.7369932 -1.2657100 59 Se -1.9586240 0.0701136 0.4023294 -0.1390397 -0.7074417 0.0663587 1.0415536 0.2922152 -1.4559861 60 Se -0.7943578 -0.4018876 -0.0470213 -0.5536331 -2.7808773 0.5738880 0.1705580 0.7369932 -1.2657100 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 6 2 ] 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: 0.35, Number of G-points: 307, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.608 ( 0.000 0.000 0.000) 0.000 0.720 ( 0.000 0.000 0.000) 0.000 0.721 ( 0.000 0.000 0.000) 0.000 0.910 ( 0.000 0.000 0.000) 0.000 0.986 ( 0.000 0.000 0.000) 0.000 1.203 ( 0.000 0.000 0.000) 0.000 1.247 ( 0.000 0.000 0.000) 0.000 1.272 ( 0.000 0.000 0.000) 0.000 1.359 ( 0.000 0.000 0.000) 0.000 1.374 ( 0.000 0.000 0.000) 0.000 1.411 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.489 ( 0.000 0.000 0.000) 0.000 1.497 ( 0.000 0.000 0.000) 0.000 1.540 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.586 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.727 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.811 ( 0.000 0.000 0.000) 0.000 1.820 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 1.923 ( 0.000 0.000 0.000) 0.000 1.959 ( 0.000 0.000 0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.051 ( 0.000 0.000 0.000) 0.000 2.070 ( 0.000 0.000 0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.234 ( 0.000 0.000 0.000) 0.000 2.255 ( 0.000 0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.328 ( 0.000 0.000 0.000) 0.000 2.349 ( 0.000 0.000 0.000) 0.000 2.396 ( 0.000 0.000 0.000) 0.000 2.403 ( 0.000 0.000 0.000) 0.000 2.443 ( 0.000 0.000 0.000) 0.000 2.453 ( 0.000 0.000 0.000) 0.000 2.513 ( 0.000 0.000 0.000) 0.000 2.526 ( 0.000 0.000 0.000) 0.000 2.533 ( 0.000 0.000 0.000) 0.000 2.548 ( 0.000 0.000 0.000) 0.000 2.571 ( 0.000 0.000 0.000) 0.000 2.579 ( 0.000 0.000 0.000) 0.000 2.620 ( 0.000 0.000 0.000) 0.000 2.635 ( 0.000 0.000 0.000) 0.000 2.699 ( 0.000 0.000 0.000) 0.000 2.708 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.762 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 2.851 ( 0.000 0.000 0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 2.909 ( 0.000 0.000 0.000) 0.000 2.910 ( 0.000 0.000 0.000) 0.000 2.929 ( 0.000 0.000 0.000) 0.000 2.962 ( 0.000 0.000 0.000) 0.000 3.014 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.132 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.197 ( 0.000 0.000 0.000) 0.000 3.213 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.320 ( 0.000 0.000 0.000) 0.000 3.325 ( 0.000 0.000 0.000) 0.000 3.340 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 3.371 ( 0.000 0.000 0.000) 0.000 3.395 ( 0.000 0.000 0.000) 0.000 3.430 ( 0.000 0.000 0.000) 0.000 3.441 ( 0.000 0.000 0.000) 0.000 3.460 ( 0.000 0.000 0.000) 0.000 3.521 ( 0.000 0.000 0.000) 0.000 3.577 ( 0.000 0.000 0.000) 0.000 3.595 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 0.000 0.000) 0.000 3.629 ( 0.000 0.000 0.000) 0.000 3.670 ( 0.000 0.000 0.000) 0.000 3.682 ( 0.000 0.000 0.000) 0.000 3.694 ( 0.000 0.000 0.000) 0.000 3.696 ( 0.000 0.000 0.000) 0.000 3.735 ( 0.000 0.000 0.000) 0.000 3.775 ( 0.000 0.000 0.000) 0.000 3.796 ( 0.000 0.000 0.000) 0.000 3.830 ( 0.000 0.000 0.000) 0.000 3.859 ( 0.000 0.000 0.000) 0.000 3.911 ( 0.000 0.000 0.000) 0.000 3.986 ( 0.000 0.000 0.000) 0.000 4.001 ( 0.000 0.000 0.000) 0.000 4.033 ( 0.000 0.000 0.000) 0.000 4.119 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.143 ( 0.000 0.000 0.000) 0.000 4.146 ( 0.000 0.000 0.000) 0.000 4.171 ( 0.000 0.000 0.000) 0.000 4.208 ( 0.000 0.000 0.000) 0.000 4.216 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 0.000 0.000) 0.000 4.324 ( 0.000 0.000 0.000) 0.000 4.397 ( 0.000 0.000 0.000) 0.000 4.405 ( 0.000 0.000 0.000) 0.000 4.421 ( 0.000 0.000 0.000) 0.000 4.425 ( 0.000 0.000 0.000) 0.000 4.527 ( 0.000 0.000 0.000) 0.000 4.558 ( 0.000 0.000 0.000) 0.000 4.612 ( 0.000 0.000 0.000) 0.000 4.727 ( 0.000 0.000 0.000) 0.000 4.760 ( 0.000 0.000 0.000) 0.000 4.797 ( 0.000 0.000 0.000) 0.000 4.823 ( 0.000 0.000 0.000) 0.000 4.834 ( 0.000 0.000 0.000) 0.000 4.862 ( 0.000 0.000 0.000) 0.000 4.880 ( 0.000 0.000 0.000) 0.000 4.889 ( 0.000 0.000 0.000) 0.000 4.894 ( 0.000 0.000 0.000) 0.000 4.943 ( 0.000 0.000 0.000) 0.000 5.104 ( 0.000 0.000 0.000) 0.000 5.160 ( 0.000 0.000 0.000) 0.000 5.165 ( 0.000 0.000 0.000) 0.000 5.204 ( 0.000 0.000 0.000) 0.000 5.208 ( 0.000 0.000 0.000) 0.000 5.221 ( 0.000 0.000 0.000) 0.000 6.257 ( 0.000 0.000 0.000) 0.000 6.257 ( 0.000 0.000 0.000) 0.000 6.259 ( 0.000 0.000 0.000) 0.000 6.268 ( 0.000 0.000 0.000) 0.000 6.500 ( 0.000 0.000 0.000) 0.000 6.502 ( 0.000 0.000 0.000) 0.000 8.400 ( 0.000 0.000 0.000) 0.000 8.419 ( 0.000 0.000 0.000) 0.000 8.426 ( 0.000 0.000 0.000) 0.000 8.436 ( 0.000 0.000 0.000) 0.000 8.581 ( 0.000 0.000 0.000) 0.000 8.601 ( 0.000 0.000 0.000) 0.000 12.383 ( 0.000 0.000 0.000) 0.000 12.387 ( 0.000 0.000 0.000) 0.000 12.522 ( 0.000 0.000 0.000) 0.000 12.537 ( 0.000 0.000 0.000) 0.000 12.818 ( 0.000 0.000 0.000) 0.000 12.844 ( 0.000 0.000 0.000) 0.000 12.848 ( 0.000 0.000 0.000) 0.000 12.908 ( 0.000 0.000 0.000) 0.000 12.927 ( 0.000 0.000 0.000) 0.000 12.950 ( 0.000 0.000 0.000) 0.000 12.975 ( 0.000 0.000 0.000) 0.000 12.976 ( 0.000 0.000 0.000) 0.000 13.195 ( 0.000 0.000 0.000) 0.000 13.225 ( 0.000 0.000 0.000) 0.000 13.277 ( 0.000 0.000 0.000) 0.000 13.300 ( 0.000 0.000 0.000) 0.000 13.462 ( 0.000 0.000 0.000) 0.000 13.513 ( 0.000 0.000 0.000) 0.000 13.599 ( 0.000 0.000 0.000) 0.000 13.608 ( 0.000 0.000 0.000) 0.000 13.738 ( 0.000 0.000 0.000) 0.000 13.755 ( 0.000 0.000 0.000) 0.000 13.927 ( 0.000 0.000 0.000) 0.000 14.074 ( 0.000 0.000 0.000) 0.000 14.417 ( 0.000 0.000 0.000) 0.000 14.443 ( 0.000 0.000 0.000) 0.000 14.744 ( 0.000 0.000 0.000) 0.000 14.766 ( 0.000 0.000 0.000) 0.000 14.873 ( 0.000 0.000 0.000) 0.000 14.883 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.115 ( -0.087 0.000 12.341) 12.341 0.224 ( 10.996 0.000 -2.203) 11.215 0.355 ( 17.779 0.000 -3.773) 18.175 0.643 ( -9.102 0.000 12.870) 15.763 0.675 ( 5.120 0.000 1.907) 5.464 0.799 ( 6.528 0.000 -7.453) 9.908 0.906 ( 0.003 0.000 -0.548) 0.548 0.989 ( -0.575 0.000 3.051) 3.104 1.169 ( -4.999 0.000 2.644) 5.655 1.208 ( -4.563 0.000 -4.900) 6.695 1.213 ( -2.607 0.000 0.108) 2.610 1.346 ( 3.584 0.000 -0.674) 3.647 1.361 ( -1.430 0.000 1.643) 2.178 1.427 ( -0.687 0.000 -1.360) 1.523 1.476 ( 0.301 0.000 -4.543) 4.553 1.499 ( -0.536 0.000 2.699) 2.751 1.538 ( 1.236 0.000 0.421) 1.306 1.554 ( -0.560 0.000 -1.318) 1.432 1.556 ( -2.067 0.000 2.436) 3.195 1.585 ( 6.937 0.000 -0.772) 6.979 1.589 ( -1.115 0.000 0.064) 1.117 1.680 ( -5.283 0.000 0.648) 5.323 1.688 ( -0.814 0.000 -4.210) 4.288 1.737 ( 2.323 0.000 -0.020) 2.323 1.751 ( -2.895 0.000 -0.131) 2.898 1.769 ( -0.998 0.000 -5.299) 5.392 1.793 ( -2.894 0.000 2.202) 3.636 1.827 ( 1.679 0.000 0.378) 1.722 1.881 ( 0.665 0.000 -1.408) 1.557 1.951 ( 0.178 0.000 -0.039) 0.183 1.993 ( -0.119 0.000 3.487) 3.489 2.006 ( 2.096 0.000 1.123) 2.378 2.026 ( -0.547 0.000 1.329) 1.437 2.032 ( 3.489 0.000 -0.252) 3.498 2.092 ( -0.984 0.000 1.451) 1.753 2.100 ( 4.306 0.000 0.622) 4.351 2.179 ( 0.122 0.000 0.409) 0.427 2.191 ( -1.097 0.000 1.921) 2.212 2.222 ( -2.664 0.000 1.998) 3.330 2.224 ( -1.150 0.000 -0.680) 1.335 2.289 ( 2.280 0.000 -1.523) 2.742 2.313 ( 1.546 0.000 -2.897) 3.284 2.371 ( -2.883 0.000 2.595) 3.878 2.375 ( 0.157 0.000 1.897) 1.903 2.389 ( 2.839 0.000 1.028) 3.019 2.395 ( -1.219 0.000 -2.057) 2.391 2.434 ( 1.302 0.000 -3.933) 4.143 2.457 ( 0.599 0.000 -0.477) 0.766 2.478 ( 2.880 0.000 3.389) 4.447 2.528 ( -4.633 0.000 0.120) 4.635 2.546 ( 0.373 0.000 0.983) 1.052 2.563 ( -0.281 0.000 -2.103) 2.122 2.606 ( 1.497 0.000 0.711) 1.658 2.607 ( -1.567 0.000 -0.053) 1.568 2.631 ( -0.559 0.000 2.173) 2.244 2.669 ( -3.144 0.000 0.819) 3.249 2.669 ( 2.133 0.000 0.661) 2.233 2.678 ( -0.217 0.000 0.204) 0.298 2.744 ( 1.522 0.000 -6.437) 6.615 2.782 ( 0.860 0.000 0.862) 1.218 2.814 ( 1.721 0.000 -1.598) 2.349 2.852 ( 4.164 0.000 -0.825) 4.244 2.880 ( -0.452 0.000 -4.118) 4.143 2.910 ( 0.507 0.000 4.308) 4.338 2.916 ( 1.290 0.000 -1.616) 2.068 2.917 ( -0.442 0.000 -0.654) 0.789 2.989 ( 0.901 0.000 3.376) 3.495 3.004 ( -0.913 0.000 1.646) 1.882 3.013 ( 0.502 0.000 -0.086) 0.509 3.064 ( 1.413 0.000 1.237) 1.878 3.068 ( 3.271 0.000 -1.324) 3.529 3.098 ( 0.327 0.000 0.904) 0.961 3.132 ( 0.508 0.000 -1.020) 1.140 3.139 ( 2.096 0.000 -2.181) 3.025 3.201 ( -0.645 0.000 -1.312) 1.462 3.212 ( 1.943 0.000 -1.444) 2.421 3.221 ( -0.146 0.000 1.601) 1.608 3.242 ( -0.325 0.000 0.359) 0.484 3.282 ( -2.373 0.000 -2.530) 3.469 3.308 ( -2.111 0.000 2.171) 3.028 3.314 ( -1.489 0.000 1.409) 2.050 3.336 ( 0.489 0.000 -2.935) 2.975 3.372 ( 0.630 0.000 0.144) 0.647 3.390 ( 0.173 0.000 -0.111) 0.206 3.399 ( 2.149 0.000 -0.394) 2.184 3.450 ( 1.301 0.000 -0.019) 1.301 3.482 ( 1.325 0.000 -1.159) 1.760 3.482 ( 1.794 0.000 1.165) 2.139 3.523 ( 0.825 0.000 -1.430) 1.651 3.568 ( -0.351 0.000 -0.108) 0.367 3.577 ( -1.586 0.000 0.280) 1.611 3.608 ( 0.543 0.000 1.751) 1.833 3.616 ( -1.754 0.000 0.128) 1.758 3.642 ( -1.726 0.000 0.178) 1.735 3.674 ( 0.071 0.000 -1.666) 1.668 3.700 ( 0.409 0.000 0.102) 0.422 3.701 ( 0.053 0.000 0.328) 0.333 3.747 ( -1.029 0.000 -0.203) 1.049 3.775 ( -0.765 0.000 -2.010) 2.150 3.780 ( 0.597 0.000 -0.603) 0.849 3.807 ( -1.039 0.000 -1.504) 1.828 3.858 ( -2.625 0.000 5.503) 6.097 3.946 ( 2.853 0.000 -0.526) 2.902 3.981 ( -1.252 0.000 -0.046) 1.252 4.020 ( 1.519 0.000 2.073) 2.570 4.029 ( -0.312 0.000 0.141) 0.343 4.092 ( -2.738 0.000 0.306) 2.755 4.118 ( -2.396 0.000 0.874) 2.550 4.144 ( -0.884 0.000 -0.004) 0.884 4.154 ( 0.967 0.000 -1.177) 1.523 4.188 ( 2.815 0.000 -1.083) 3.016 4.222 ( -1.429 0.000 -2.312) 2.718 4.231 ( 1.779 0.000 1.354) 2.235 4.241 ( 1.619 0.000 1.602) 2.277 4.356 ( -1.602 0.000 1.694) 2.331 4.383 ( -0.508 0.000 -1.678) 1.754 4.407 ( 0.725 0.000 -1.868) 2.004 4.422 ( -0.630 0.000 -0.591) 0.864 4.429 ( -0.506 0.000 2.560) 2.609 4.501 ( -1.890 0.000 0.766) 2.039 4.574 ( 1.040 0.000 -0.367) 1.103 4.612 ( 0.101 0.000 -0.096) 0.139 4.713 ( -1.744 0.000 0.105) 1.747 4.753 ( -0.567 0.000 -0.276) 0.630 4.787 ( -2.858 0.000 0.731) 2.950 4.820 ( 0.843 0.000 -3.053) 3.168 4.842 ( 0.406 0.000 0.617) 0.739 4.853 ( -0.581 0.000 -0.115) 0.592 4.892 ( -0.141 0.000 -0.184) 0.232 4.900 ( 0.883 0.000 -0.337) 0.945 4.925 ( -1.388 0.000 -0.167) 1.398 4.935 ( -0.829 0.000 2.462) 2.598 5.100 ( -1.072 0.000 0.590) 1.223 5.161 ( -0.083 0.000 0.387) 0.396 5.164 ( -0.171 0.000 0.158) 0.232 5.188 ( -1.122 0.000 0.796) 1.375 5.222 ( 0.812 0.000 -0.644) 1.037 5.252 ( 0.768 0.000 -1.117) 1.355 6.241 ( -1.035 0.000 0.148) 1.045 6.243 ( -0.873 0.000 -0.044) 0.875 6.278 ( 0.653 0.000 -0.274) 0.708 6.285 ( 0.684 0.000 0.345) 0.766 6.493 ( -0.674 0.000 -0.270) 0.726 6.498 ( -0.374 0.000 0.296) 0.477 8.409 ( 0.070 0.000 -1.102) 1.104 8.439 ( 0.520 0.000 -0.565) 0.768 8.445 ( 0.972 0.000 0.693) 1.194 8.467 ( 0.746 0.000 -0.748) 1.056 8.582 ( 0.433 0.000 -0.762) 0.876 8.615 ( 0.762 0.000 0.745) 1.065 12.386 ( 0.202 0.000 -0.091) 0.222 12.387 ( 0.112 0.000 -0.246) 0.270 12.521 ( -0.110 0.000 -0.005) 0.110 12.537 ( -0.055 0.000 0.102) 0.116 12.818 ( -0.076 0.000 0.305) 0.314 12.845 ( 0.467 0.000 -0.866) 0.983 12.849 ( -0.926 0.000 1.943) 2.152 12.912 ( -0.036 0.000 1.001) 1.002 12.916 ( -0.792 0.000 -0.287) 0.842 12.954 ( -0.462 0.000 1.408) 1.482 12.978 ( 0.974 0.000 -1.312) 1.634 13.011 ( -0.672 0.000 -0.018) 0.672 13.192 ( -0.384 0.000 0.116) 0.401 13.221 ( -0.429 0.000 0.406) 0.590 13.283 ( 0.175 0.000 0.794) 0.814 13.293 ( -0.468 0.000 -0.535) 0.711 13.462 ( -0.007 0.000 -0.047) 0.047 13.515 ( 0.191 0.000 0.006) 0.191 13.595 ( -0.825 0.000 -0.195) 0.848 13.601 ( -0.721 0.000 1.287) 1.475 13.739 ( -0.020 0.000 0.204) 0.205 13.752 ( -0.324 0.000 0.083) 0.334 13.949 ( 2.076 0.000 -3.504) 4.073 14.074 ( -1.719 0.000 2.859) 3.336 14.421 ( 0.203 0.000 0.354) 0.408 14.439 ( -0.203 0.000 -0.338) 0.395 14.740 ( -0.226 0.000 -0.297) 0.373 14.769 ( 0.265 0.000 0.417) 0.495 14.899 ( 2.437 0.000 -0.615) 2.513 15.042 ( 1.350 0.000 -3.295) 3.561 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.193 ( 0.032 0.000 5.106) 5.106 0.354 ( 2.475 0.000 1.013) 2.675 0.583 ( 7.579 0.000 -2.650) 8.029 0.629 ( -1.164 0.000 6.179) 6.288 0.783 ( 3.190 0.000 1.187) 3.404 0.807 ( 0.129 0.000 -3.009) 3.011 0.914 ( 0.937 0.000 0.872) 1.280 0.976 ( -1.511 0.000 -1.637) 2.227 1.068 ( -4.554 0.000 -3.427) 5.700 1.174 ( 1.288 0.000 5.243) 5.399 1.184 ( -0.522 0.000 0.555) 0.761 1.368 ( 1.297 0.000 1.699) 2.138 1.390 ( -1.270 0.000 -0.133) 1.277 1.404 ( 0.686 0.000 0.320) 0.757 1.421 ( 0.119 0.000 -5.373) 5.374 1.448 ( -4.718 0.000 -1.218) 4.873 1.528 ( -1.173 0.000 1.160) 1.650 1.537 ( -0.548 0.000 0.409) 0.684 1.552 ( -0.301 0.000 -2.259) 2.279 1.599 ( 0.056 0.000 -0.235) 0.242 1.630 ( 0.594 0.000 1.445) 1.562 1.655 ( 0.578 0.000 -0.925) 1.091 1.688 ( 2.213 0.000 -0.374) 2.245 1.703 ( -0.167 0.000 -0.350) 0.388 1.713 ( -0.370 0.000 0.388) 0.536 1.752 ( -1.160 0.000 -0.454) 1.245 1.828 ( 2.127 0.000 0.658) 2.227 1.843 ( -0.079 0.000 -0.210) 0.225 1.879 ( 0.043 0.000 -1.434) 1.435 1.977 ( 1.823 0.000 1.609) 2.431 1.996 ( -0.215 0.000 0.725) 0.756 2.024 ( -0.121 0.000 -1.354) 1.359 2.039 ( -3.287 0.000 1.772) 3.734 2.043 ( 0.347 0.000 0.000) 0.347 2.093 ( 2.131 0.000 0.342) 2.158 2.151 ( -0.708 0.000 -0.853) 1.109 2.186 ( 0.686 0.000 -0.761) 1.024 2.197 ( 0.043 0.000 1.826) 1.826 2.199 ( -1.429 0.000 0.694) 1.589 2.213 ( 1.114 0.000 0.948) 1.462 2.303 ( -0.546 0.000 0.676) 0.869 2.306 ( -0.919 0.000 -0.835) 1.242 2.362 ( 0.340 0.000 -1.182) 1.230 2.377 ( 3.239 0.000 0.720) 3.318 2.419 ( -1.660 0.000 0.459) 1.722 2.424 ( 0.899 0.000 0.629) 1.098 2.427 ( 1.562 0.000 -0.632) 1.685 2.463 ( -1.555 0.000 0.811) 1.754 2.469 ( -0.869 0.000 -1.999) 2.179 2.529 ( -0.314 0.000 1.305) 1.342 2.553 ( -1.192 0.000 -1.375) 1.820 2.553 ( 0.663 0.000 -0.793) 1.034 2.579 ( -2.277 0.000 1.098) 2.528 2.598 ( 3.089 0.000 0.519) 3.133 2.612 ( -0.854 0.000 2.079) 2.248 2.682 ( 1.549 0.000 1.490) 2.149 2.690 ( 0.063 0.000 -1.925) 1.926 2.716 ( 0.197 0.000 -3.103) 3.109 2.731 ( 3.250 0.000 -0.569) 3.300 2.801 ( 0.239 0.000 1.312) 1.333 2.809 ( -3.039 0.000 1.748) 3.506 2.840 ( 0.812 0.000 -3.612) 3.702 2.900 ( -0.319 0.000 -0.504) 0.597 2.908 ( 0.945 0.000 -0.752) 1.207 2.928 ( -0.008 0.000 0.057) 0.057 2.948 ( 1.685 0.000 1.376) 2.176 3.001 ( 0.382 0.000 0.145) 0.409 3.003 ( 0.028 0.000 0.014) 0.031 3.076 ( 1.604 0.000 3.239) 3.614 3.097 ( 0.838 0.000 -1.856) 2.036 3.105 ( 0.679 0.000 0.751) 1.012 3.123 ( 2.330 0.000 0.300) 2.349 3.140 ( -1.023 0.000 0.603) 1.188 3.161 ( 0.163 0.000 0.891) 0.906 3.165 ( 1.219 0.000 -0.208) 1.236 3.191 ( -2.402 0.000 0.136) 2.406 3.214 ( -0.799 0.000 -2.973) 3.079 3.236 ( -0.495 0.000 0.364) 0.615 3.247 ( -0.300 0.000 -2.302) 2.321 3.305 ( -0.591 0.000 1.401) 1.521 3.312 ( 0.359 0.000 1.038) 1.099 3.322 ( 0.654 0.000 -0.150) 0.671 3.393 ( 1.050 0.000 0.124) 1.057 3.407 ( 1.189 0.000 -0.371) 1.246 3.444 ( -1.129 0.000 -2.252) 2.519 3.450 ( 2.325 0.000 0.886) 2.488 3.479 ( -0.640 0.000 0.861) 1.073 3.493 ( -1.205 0.000 0.224) 1.226 3.526 ( 0.606 0.000 -0.776) 0.985 3.545 ( -1.030 0.000 0.493) 1.142 3.576 ( 0.521 0.000 0.248) 0.577 3.585 ( -1.111 0.000 -0.820) 1.381 3.634 ( 0.191 0.000 0.811) 0.834 3.654 ( 1.997 0.000 2.509) 3.207 3.662 ( -0.035 0.000 -1.019) 1.019 3.700 ( -0.053 0.000 -0.398) 0.402 3.705 ( 0.024 0.000 -0.175) 0.177 3.709 ( -0.980 0.000 -2.804) 2.970 3.759 ( 0.059 0.000 -0.793) 0.795 3.780 ( -0.170 0.000 -0.354) 0.392 3.784 ( -0.205 0.000 -0.376) 0.428 3.850 ( -1.859 0.000 3.238) 3.734 3.973 ( 0.740 0.000 -0.089) 0.746 3.994 ( 1.767 0.000 0.022) 1.767 4.019 ( -2.489 0.000 -0.228) 2.499 4.021 ( -0.579 0.000 0.036) 0.581 4.071 ( 0.153 0.000 1.387) 1.396 4.083 ( -1.373 0.000 0.799) 1.589 4.121 ( -0.510 0.000 -1.064) 1.180 4.158 ( 0.355 0.000 -0.542) 0.648 4.182 ( -0.762 0.000 -1.042) 1.291 4.232 ( 1.861 0.000 -0.870) 2.054 4.284 ( 1.613 0.000 1.806) 2.422 4.301 ( 2.888 0.000 1.875) 3.444 4.343 ( -0.615 0.000 0.882) 1.075 4.353 ( -0.682 0.000 -2.339) 2.436 4.377 ( -2.726 0.000 -1.517) 3.119 4.398 ( -0.197 0.000 -0.662) 0.690 4.437 ( -0.461 0.000 1.277) 1.357 4.485 ( -0.598 0.000 0.898) 1.079 4.586 ( 0.464 0.000 -0.340) 0.575 4.614 ( 0.126 0.000 -0.111) 0.167 4.683 ( -0.985 0.000 -0.092) 0.989 4.737 ( -1.025 0.000 0.960) 1.404 4.748 ( -0.933 0.000 -0.670) 1.148 4.811 ( -0.055 0.000 -0.576) 0.579 4.838 ( -0.713 0.000 -0.063) 0.716 4.854 ( 0.230 0.000 0.338) 0.408 4.887 ( -0.108 0.000 -0.140) 0.177 4.893 ( -0.156 0.000 -0.843) 0.858 4.916 ( -0.098 0.000 0.387) 0.399 4.940 ( -0.201 0.000 0.820) 0.844 5.086 ( -0.379 0.000 -0.070) 0.385 5.158 ( -0.219 0.000 -0.155) 0.268 5.162 ( -0.124 0.000 0.110) 0.165 5.182 ( -0.294 0.000 0.847) 0.897 5.227 ( 0.271 0.000 -0.399) 0.483 5.257 ( 0.223 0.000 -0.238) 0.326 6.227 ( -0.433 0.000 0.053) 0.436 6.229 ( -0.359 0.000 -0.038) 0.361 6.285 ( 0.241 0.000 -0.125) 0.272 6.297 ( 0.287 0.000 0.118) 0.311 6.479 ( -0.437 0.000 -0.172) 0.470 6.493 ( -0.225 0.000 0.184) 0.291 8.404 ( 0.083 0.000 -0.414) 0.423 8.444 ( 0.303 0.000 -0.330) 0.448 8.466 ( 0.528 0.000 0.362) 0.640 8.475 ( 0.108 0.000 0.355) 0.371 8.584 ( 0.277 0.000 -0.504) 0.575 8.631 ( 0.310 0.000 0.291) 0.425 12.387 ( 0.065 0.000 -0.155) 0.168 12.389 ( 0.136 0.000 -0.060) 0.149 12.519 ( -0.075 0.000 -0.004) 0.075 12.537 ( -0.031 0.000 0.067) 0.073 12.820 ( 0.007 0.000 0.214) 0.214 12.845 ( 0.197 0.000 -0.557) 0.591 12.849 ( -0.335 0.000 0.852) 0.916 12.899 ( -0.513 0.000 -0.145) 0.533 12.921 ( 0.034 0.000 0.809) 0.810 12.954 ( -0.344 0.000 0.627) 0.715 12.988 ( 0.667 0.000 -0.651) 0.932 12.997 ( -0.291 0.000 -0.562) 0.633 13.187 ( -0.092 0.000 -0.166) 0.190 13.219 ( -0.129 0.000 0.327) 0.351 13.278 ( -0.362 0.000 -0.420) 0.554 13.292 ( 0.087 0.000 0.420) 0.429 13.461 ( -0.012 0.000 -0.036) 0.038 13.519 ( 0.113 0.000 0.030) 0.117 13.583 ( -0.305 0.000 -0.080) 0.316 13.599 ( -0.163 0.000 0.206) 0.263 13.740 ( -0.006 0.000 0.119) 0.119 13.747 ( -0.190 0.000 0.019) 0.191 13.958 ( 0.632 0.000 -0.722) 0.960 14.057 ( -1.214 0.000 1.016) 1.583 14.427 ( 0.129 0.000 0.222) 0.257 14.433 ( -0.130 0.000 -0.211) 0.248 14.734 ( -0.139 0.000 -0.184) 0.231 14.779 ( 0.157 0.000 0.357) 0.390 14.935 ( 1.162 0.000 -0.069) 1.164 15.040 ( 0.265 0.000 -0.747) 0.793 ======================= Grid point 5 (4/24) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.282 ( 0.000 13.205 0.000) 13.205 0.408 ( 0.000 18.162 0.000) 18.162 0.533 ( 0.000 22.686 0.000) 22.686 0.726 ( 0.000 7.485 0.000) 7.485 0.785 ( 0.000 4.682 0.000) 4.682 0.833 ( 0.000 10.187 0.000) 10.187 0.888 ( 0.000 -1.312 0.000) 1.312 1.037 ( 0.000 4.514 0.000) 4.514 1.122 ( 0.000 -2.950 0.000) 2.950 1.178 ( 0.000 -5.701 0.000) 5.701 1.273 ( 0.000 -5.032 0.000) 5.032 1.345 ( 0.000 3.241 0.000) 3.241 1.368 ( 0.000 -3.706 0.000) 3.706 1.391 ( 0.000 -2.391 0.000) 2.391 1.424 ( 0.000 -5.572 0.000) 5.572 1.451 ( 0.000 0.219 0.000) 0.219 1.479 ( 0.000 -3.460 0.000) 3.460 1.527 ( 0.000 1.247 0.000) 1.247 1.574 ( 0.000 2.566 0.000) 2.566 1.582 ( 0.000 -4.199 0.000) 4.199 1.630 ( 0.000 -0.702 0.000) 0.702 1.677 ( 0.000 3.871 0.000) 3.871 1.711 ( 0.000 -1.801 0.000) 1.801 1.747 ( 0.000 2.646 0.000) 2.646 1.769 ( 0.000 -1.819 0.000) 1.819 1.814 ( 0.000 -1.588 0.000) 1.588 1.814 ( 0.000 -0.791 0.000) 0.791 1.854 ( 0.000 0.642 0.000) 0.642 1.899 ( 0.000 -1.551 0.000) 1.551 1.929 ( 0.000 -0.620 0.000) 0.620 1.948 ( 0.000 0.939 0.000) 0.939 1.960 ( 0.000 -0.877 0.000) 0.877 2.007 ( 0.000 2.044 0.000) 2.044 2.042 ( 0.000 0.763 0.000) 0.763 2.060 ( 0.000 0.600 0.000) 0.600 2.079 ( 0.000 -7.721 0.000) 7.721 2.083 ( 0.000 1.586 0.000) 1.586 2.155 ( 0.000 -2.573 0.000) 2.573 2.155 ( 0.000 -5.758 0.000) 5.758 2.222 ( 0.000 -4.199 0.000) 4.199 2.226 ( 0.000 -3.572 0.000) 3.572 2.285 ( 0.000 -1.308 0.000) 1.308 2.288 ( 0.000 -1.091 0.000) 1.091 2.366 ( 0.000 -0.764 0.000) 0.764 2.405 ( 0.000 -0.459 0.000) 0.459 2.413 ( 0.000 -0.088 0.000) 0.088 2.428 ( 0.000 -1.804 0.000) 1.804 2.471 ( 0.000 2.579 0.000) 2.579 2.522 ( 0.000 0.713 0.000) 0.713 2.550 ( 0.000 1.271 0.000) 1.271 2.558 ( 0.000 -1.525 0.000) 1.525 2.570 ( 0.000 -0.086 0.000) 0.086 2.585 ( 0.000 0.716 0.000) 0.716 2.597 ( 0.000 2.765 0.000) 2.765 2.618 ( 0.000 2.508 0.000) 2.508 2.658 ( 0.000 -1.304 0.000) 1.304 2.688 ( 0.000 -3.166 0.000) 3.166 2.711 ( 0.000 0.276 0.000) 0.276 2.736 ( 0.000 2.974 0.000) 2.974 2.757 ( 0.000 1.522 0.000) 1.522 2.806 ( 0.000 -1.570 0.000) 1.570 2.819 ( 0.000 -0.553 0.000) 0.553 2.851 ( 0.000 4.061 0.000) 4.061 2.887 ( 0.000 -2.345 0.000) 2.345 2.921 ( 0.000 0.789 0.000) 0.789 2.928 ( 0.000 0.719 0.000) 0.719 2.975 ( 0.000 2.035 0.000) 2.035 2.987 ( 0.000 3.570 0.000) 3.570 3.026 ( 0.000 2.976 0.000) 2.976 3.046 ( 0.000 1.909 0.000) 1.909 3.053 ( 0.000 0.308 0.000) 0.308 3.082 ( 0.000 -0.005 0.000) 0.005 3.118 ( 0.000 0.101 0.000) 0.101 3.170 ( 0.000 -0.384 0.000) 0.384 3.199 ( 0.000 2.647 0.000) 2.647 3.221 ( 0.000 0.408 0.000) 0.408 3.244 ( 0.000 2.403 0.000) 2.403 3.261 ( 0.000 -0.045 0.000) 0.045 3.262 ( 0.000 0.539 0.000) 0.539 3.309 ( 0.000 -1.088 0.000) 1.088 3.333 ( 0.000 -1.364 0.000) 1.364 3.349 ( 0.000 -1.208 0.000) 1.208 3.391 ( 0.000 1.242 0.000) 1.242 3.391 ( 0.000 -1.685 0.000) 1.685 3.440 ( 0.000 -0.972 0.000) 0.972 3.454 ( 0.000 0.758 0.000) 0.758 3.458 ( 0.000 3.089 0.000) 3.089 3.504 ( 0.000 -2.399 0.000) 2.399 3.534 ( 0.000 -0.240 0.000) 0.240 3.545 ( 0.000 -2.215 0.000) 2.215 3.569 ( 0.000 -1.076 0.000) 1.076 3.596 ( 0.000 -0.398 0.000) 0.398 3.622 ( 0.000 -2.217 0.000) 2.217 3.673 ( 0.000 -0.931 0.000) 0.931 3.682 ( 0.000 0.077 0.000) 0.077 3.709 ( 0.000 0.199 0.000) 0.199 3.727 ( 0.000 -0.072 0.000) 0.072 3.732 ( 0.000 -0.830 0.000) 0.830 3.770 ( 0.000 -1.498 0.000) 1.498 3.776 ( 0.000 -0.418 0.000) 0.418 3.848 ( 0.000 1.556 0.000) 1.556 3.868 ( 0.000 1.231 0.000) 1.231 3.959 ( 0.000 3.113 0.000) 3.113 4.002 ( 0.000 0.172 0.000) 0.172 4.007 ( 0.000 1.251 0.000) 1.251 4.041 ( 0.000 0.491 0.000) 0.491 4.110 ( 0.000 -0.116 0.000) 0.116 4.111 ( 0.000 -0.208 0.000) 0.208 4.164 ( 0.000 -0.005 0.000) 0.005 4.180 ( 0.000 1.232 0.000) 1.232 4.193 ( 0.000 2.504 0.000) 2.504 4.210 ( 0.000 0.683 0.000) 0.683 4.237 ( 0.000 1.212 0.000) 1.212 4.268 ( 0.000 1.443 0.000) 1.443 4.338 ( 0.000 0.872 0.000) 0.872 4.381 ( 0.000 -0.952 0.000) 0.952 4.397 ( 0.000 -0.799 0.000) 0.799 4.403 ( 0.000 -0.007 0.000) 0.007 4.457 ( 0.000 1.797 0.000) 1.797 4.515 ( 0.000 -1.009 0.000) 1.009 4.582 ( 0.000 0.417 0.000) 0.417 4.634 ( 0.000 1.258 0.000) 1.258 4.689 ( 0.000 -3.183 0.000) 3.183 4.736 ( 0.000 -2.302 0.000) 2.302 4.790 ( 0.000 -0.680 0.000) 0.680 4.798 ( 0.000 -2.103 0.000) 2.103 4.840 ( 0.000 0.292 0.000) 0.292 4.870 ( 0.000 -0.521 0.000) 0.521 4.874 ( 0.000 -0.620 0.000) 0.620 4.892 ( 0.000 0.174 0.000) 0.174 4.893 ( 0.000 -0.335 0.000) 0.335 4.930 ( 0.000 -0.876 0.000) 0.876 5.097 ( 0.000 -0.673 0.000) 0.673 5.117 ( 0.000 -2.036 0.000) 2.036 5.184 ( 0.000 -1.322 0.000) 1.322 5.227 ( 0.000 1.084 0.000) 1.084 5.237 ( 0.000 1.036 0.000) 1.036 5.297 ( 0.000 -0.538 0.000) 0.538 6.267 ( 0.000 0.672 0.000) 0.672 6.267 ( 0.000 0.734 0.000) 0.734 6.271 ( 0.000 0.302 0.000) 0.302 6.306 ( 0.000 -0.063 0.000) 0.063 6.504 ( 0.000 0.315 0.000) 0.315 6.506 ( 0.000 0.319 0.000) 0.319 8.416 ( 0.000 1.365 0.000) 1.365 8.434 ( 0.000 1.304 0.000) 1.304 8.454 ( 0.000 1.420 0.000) 1.420 8.537 ( 0.000 -0.688 0.000) 0.688 8.589 ( 0.000 0.639 0.000) 0.639 8.605 ( 0.000 0.257 0.000) 0.257 12.401 ( 0.000 1.760 0.000) 1.760 12.414 ( 0.000 2.221 0.000) 2.221 12.536 ( 0.000 0.924 0.000) 0.924 12.615 ( 0.000 -0.712 0.000) 0.712 12.851 ( 0.000 0.617 0.000) 0.617 12.855 ( 0.000 0.640 0.000) 0.640 12.863 ( 0.000 0.964 0.000) 0.964 12.903 ( 0.000 0.147 0.000) 0.147 12.916 ( 0.000 -0.783 0.000) 0.783 12.966 ( 0.000 0.592 0.000) 0.592 12.970 ( 0.000 -0.265 0.000) 0.265 12.985 ( 0.000 0.491 0.000) 0.491 13.175 ( 0.000 -1.239 0.000) 1.239 13.239 ( 0.000 0.748 0.000) 0.748 13.244 ( 0.000 -2.565 0.000) 2.565 13.293 ( 0.000 -1.227 0.000) 1.227 13.496 ( 0.000 2.692 0.000) 2.692 13.549 ( 0.000 2.878 0.000) 2.878 13.605 ( 0.000 0.500 0.000) 0.500 13.613 ( 0.000 0.524 0.000) 0.524 13.754 ( 0.000 1.343 0.000) 1.343 13.768 ( 0.000 1.122 0.000) 1.122 13.910 ( 0.000 -1.488 0.000) 1.488 14.010 ( 0.000 -5.069 0.000) 5.069 14.428 ( 0.000 0.932 0.000) 0.932 14.449 ( 0.000 0.486 0.000) 0.486 14.754 ( 0.000 0.817 0.000) 0.817 14.805 ( 0.000 0.640 0.000) 0.640 14.862 ( 0.000 -0.993 0.000) 0.993 14.878 ( 0.000 -0.432 0.000) 0.432 ======================= Grid point 6 (5/24) ======================= q-point: ( 0.20 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( 2.671 11.819 -1.643) 12.228 0.372 ( -1.096 13.840 9.492) 16.818 0.605 ( 4.322 15.969 -2.044) 16.669 0.725 ( -0.802 5.950 1.469) 6.181 0.754 ( -2.971 6.401 6.786) 9.790 0.833 ( 5.032 3.160 -9.476) 11.185 0.957 ( 1.646 4.795 0.988) 5.165 1.025 ( -1.745 2.733 3.352) 4.664 1.079 ( -3.945 -3.885 0.442) 5.554 1.172 ( -1.184 -2.316 1.314) 2.914 1.263 ( 0.555 -2.905 -0.620) 3.021 1.291 ( -3.213 0.230 -1.102) 3.404 1.381 ( 0.022 -2.360 -0.076) 2.362 1.410 ( -0.472 -2.754 -0.260) 2.806 1.434 ( -0.532 -3.469 1.003) 3.650 1.449 ( 2.751 -3.028 -3.535) 5.406 1.493 ( -1.781 -0.582 -1.611) 2.471 1.511 ( 2.244 -2.751 -1.922) 4.036 1.536 ( -1.502 -0.481 2.513) 2.967 1.589 ( 0.796 -0.063 -0.443) 0.914 1.646 ( 0.773 -2.575 -1.372) 3.018 1.664 ( -2.907 0.966 -2.853) 4.186 1.683 ( -3.791 -0.887 1.478) 4.164 1.736 ( 5.407 1.805 -3.905) 6.910 1.752 ( -3.224 0.842 0.264) 3.343 1.778 ( -1.302 1.623 1.276) 2.441 1.804 ( -3.788 0.105 2.276) 4.420 1.843 ( 1.940 0.041 3.327) 3.852 1.882 ( 0.829 1.297 -3.462) 3.789 1.945 ( 0.164 -4.860 0.449) 4.883 1.952 ( -1.199 -0.784 0.515) 1.522 1.969 ( 0.792 -1.247 0.391) 1.528 2.010 ( -0.468 -1.197 -1.346) 1.861 2.058 ( -2.204 -1.624 4.493) 5.261 2.082 ( 1.402 -0.314 -0.256) 1.460 2.094 ( 1.321 -2.167 -0.103) 2.540 2.102 ( 2.136 -2.404 -0.395) 3.239 2.151 ( 1.178 -3.316 1.872) 3.985 2.175 ( 0.517 -2.033 0.411) 2.137 2.212 ( 0.629 0.286 -2.331) 2.431 2.253 ( 2.606 -3.542 -0.866) 4.482 2.312 ( 1.754 -0.076 2.432) 3.000 2.331 ( 0.333 -1.058 1.020) 1.507 2.363 ( -0.726 -2.023 -0.632) 2.241 2.380 ( 2.856 -2.370 -1.252) 3.917 2.416 ( -1.757 3.173 -1.140) 3.802 2.439 ( -1.441 0.251 1.756) 2.286 2.483 ( 1.998 -0.263 1.494) 2.509 2.509 ( -1.505 0.504 -0.323) 1.620 2.523 ( 0.150 0.720 1.265) 1.464 2.533 ( -0.606 0.127 -0.823) 1.030 2.581 ( -1.703 -0.633 -1.638) 2.446 2.604 ( 1.956 1.709 -1.974) 3.262 2.618 ( -0.904 2.083 0.588) 2.346 2.639 ( 2.835 0.469 0.473) 2.912 2.684 ( 1.390 -0.092 1.488) 2.038 2.691 ( -1.331 -0.311 1.169) 1.799 2.709 ( 0.759 1.181 -0.732) 1.583 2.714 ( -0.467 1.239 0.224) 1.343 2.771 ( 3.169 -0.386 -2.708) 4.186 2.804 ( 1.530 -1.427 -1.295) 2.460 2.846 ( -0.370 3.509 0.141) 3.531 2.878 ( 3.868 -0.643 -1.291) 4.128 2.891 ( 0.304 -0.512 -0.696) 0.916 2.928 ( -0.664 0.376 2.241) 2.368 2.948 ( -0.418 -0.342 0.446) 0.701 2.959 ( 2.327 1.484 -0.335) 2.780 3.020 ( 0.636 2.208 1.903) 2.984 3.030 ( 1.176 2.099 0.498) 2.457 3.066 ( 1.424 1.315 0.309) 1.962 3.071 ( 1.172 0.758 0.152) 1.404 3.104 ( 2.159 0.022 -0.378) 2.192 3.131 ( 0.772 -1.017 0.501) 1.371 3.166 ( -0.648 0.675 0.261) 0.972 3.206 ( 0.247 1.199 -0.594) 1.360 3.217 ( -0.434 1.059 0.820) 1.407 3.228 ( -0.630 1.345 -1.727) 2.278 3.258 ( 1.242 -0.037 -1.184) 1.716 3.277 ( -1.122 -0.092 -0.669) 1.309 3.288 ( -2.173 0.368 1.070) 2.450 3.312 ( 0.434 -1.798 -2.514) 3.121 3.343 ( 0.258 -1.287 -0.040) 1.314 3.367 ( -0.950 -0.325 0.339) 1.060 3.415 ( -0.877 1.757 1.627) 2.550 3.431 ( 0.462 -1.305 -0.723) 1.562 3.456 ( 0.443 1.132 -1.436) 1.881 3.465 ( -0.982 0.457 1.769) 2.074 3.503 ( 0.163 -1.059 0.606) 1.231 3.526 ( -0.072 0.795 -0.333) 0.865 3.546 ( 0.696 0.280 -0.647) 0.991 3.584 ( 1.960 -2.197 0.449) 2.978 3.591 ( -0.343 -2.194 -2.049) 3.021 3.607 ( -0.168 0.990 0.672) 1.208 3.649 ( -1.712 0.695 -0.964) 2.084 3.674 ( -0.205 -1.246 -0.192) 1.277 3.696 ( -1.027 0.676 0.127) 1.235 3.722 ( 0.235 0.471 -0.134) 0.544 3.742 ( -0.720 -1.361 0.850) 1.758 3.745 ( -1.426 -1.180 -1.074) 2.140 3.787 ( 0.570 0.292 -0.142) 0.656 3.840 ( -0.604 1.796 -0.336) 1.924 3.866 ( -1.549 0.932 2.488) 3.076 3.966 ( 0.648 1.386 -0.129) 1.535 3.983 ( -0.305 0.517 -0.406) 0.725 4.021 ( -0.794 -0.679 -0.335) 1.097 4.043 ( 0.984 1.167 1.534) 2.165 4.090 ( -1.964 0.631 1.309) 2.444 4.135 ( -1.339 0.503 1.178) 1.853 4.154 ( 0.522 1.232 -1.056) 1.705 4.183 ( 0.508 2.226 -0.846) 2.435 4.195 ( -0.233 -0.081 -1.290) 1.313 4.202 ( 0.902 0.447 0.085) 1.011 4.242 ( 0.931 1.049 0.996) 1.720 4.267 ( 0.741 2.263 0.002) 2.381 4.342 ( -0.230 0.049 0.180) 0.296 4.376 ( -0.241 -0.375 -0.594) 0.743 4.391 ( -0.725 -1.324 0.200) 1.523 4.412 ( 0.482 0.067 0.652) 0.814 4.452 ( -0.724 1.538 -0.051) 1.701 4.500 ( -1.251 -0.410 0.142) 1.324 4.585 ( 0.265 0.424 -0.112) 0.513 4.628 ( -0.172 1.174 -0.170) 1.199 4.682 ( -0.843 -2.763 0.062) 2.889 4.735 ( -0.605 -2.160 -0.443) 2.286 4.765 ( -2.229 -1.710 0.149) 2.813 4.794 ( -0.021 -1.896 -0.250) 1.912 4.840 ( -0.053 0.061 -0.030) 0.086 4.861 ( -0.500 0.260 -0.134) 0.579 4.874 ( -0.036 -1.117 0.088) 1.121 4.893 ( 0.222 -0.780 0.240) 0.846 4.904 ( -0.528 -0.680 0.720) 1.122 4.921 ( -0.082 -0.814 -0.039) 0.819 5.092 ( -0.383 -0.670 -0.223) 0.803 5.123 ( 0.101 -1.820 0.827) 2.002 5.178 ( -0.231 -0.995 -0.428) 1.108 5.209 ( -2.375 0.999 0.326) 2.597 5.234 ( 0.337 0.847 -0.142) 0.923 5.274 ( -0.585 1.071 -0.743) 1.429 6.252 ( -0.782 1.055 0.311) 1.349 6.258 ( -0.846 0.729 -0.463) 1.209 6.284 ( 0.712 0.242 0.096) 0.758 6.294 ( -0.430 0.524 -0.115) 0.687 6.497 ( -0.667 0.325 -0.229) 0.776 6.500 ( -0.446 0.239 0.243) 0.561 8.425 ( 0.279 1.307 -0.806) 1.561 8.439 ( 1.218 0.735 0.109) 1.427 8.460 ( 0.115 1.493 0.505) 1.581 8.510 ( -1.093 1.235 -0.577) 1.748 8.589 ( 0.353 0.592 -0.707) 0.987 8.617 ( 0.717 0.145 0.552) 0.916 12.404 ( 0.246 1.858 -0.037) 1.875 12.416 ( 0.112 2.125 -0.136) 2.132 12.535 ( -0.175 1.024 0.291) 1.079 12.573 ( -1.902 1.280 -0.913) 2.467 12.840 ( -0.621 1.611 0.009) 1.726 12.853 ( -0.009 0.504 -0.153) 0.526 12.858 ( -0.200 0.771 0.595) 0.994 12.902 ( -0.341 -0.375 0.584) 0.773 12.915 ( -0.070 -0.250 -0.197) 0.326 12.958 ( -0.843 0.231 1.266) 1.538 12.980 ( 1.047 0.118 -1.248) 1.633 12.998 ( 0.153 -0.473 0.263) 0.562 13.177 ( 0.193 -0.913 0.116) 0.941 13.222 ( -0.288 -0.515 -0.949) 1.117 13.262 ( 0.225 -1.261 1.531) 1.996 13.279 ( -0.721 -1.041 -0.619) 1.409 13.495 ( -0.086 2.633 -0.081) 2.636 13.550 ( 0.053 2.769 0.101) 2.771 13.600 ( -0.583 0.474 -0.139) 0.764 13.609 ( -0.332 0.692 0.506) 0.919 13.755 ( -0.011 1.366 0.221) 1.384 13.768 ( -0.139 1.283 0.037) 1.291 13.922 ( 1.375 -2.020 -1.380) 2.807 14.012 ( -0.725 -4.912 1.586) 5.213 14.430 ( 0.078 0.783 0.270) 0.831 14.446 ( -0.215 0.507 -0.261) 0.610 14.750 ( -0.217 0.847 -0.298) 0.924 14.785 ( -0.503 1.151 0.520) 1.359 14.885 ( 2.102 -1.197 -0.641) 2.503 14.959 ( 3.837 -4.164 -0.287) 5.670 ======================= Grid point 7 (6/24) ======================= q-point: ( 0.40 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( 0.143 11.814 2.699) 12.119 0.489 ( 7.124 4.336 -1.696) 8.511 0.597 ( -5.322 8.167 3.847) 10.479 0.736 ( -0.609 8.939 3.224) 9.522 0.786 ( 1.022 0.448 -0.603) 1.269 0.865 ( 5.548 5.382 -5.812) 9.671 0.940 ( -1.578 4.735 0.316) 5.001 0.999 ( -4.604 -5.793 3.890) 8.360 1.043 ( 1.324 1.494 -2.058) 2.867 1.161 ( -3.142 4.132 0.389) 5.205 1.211 ( -0.051 -1.994 1.282) 2.371 1.306 ( 0.464 -6.191 0.211) 6.212 1.371 ( 0.185 -3.035 -2.682) 4.055 1.381 ( 0.163 -3.337 -1.148) 3.533 1.403 ( -3.042 -3.242 1.425) 4.669 1.436 ( 0.107 2.571 -0.797) 2.694 1.492 ( 0.190 -1.701 1.688) 2.404 1.508 ( 0.111 -5.315 -1.362) 5.487 1.550 ( -2.228 0.061 -3.718) 4.335 1.567 ( -0.527 -4.540 -0.153) 4.573 1.616 ( 0.864 4.026 1.643) 4.434 1.644 ( 0.706 -0.226 1.329) 1.522 1.691 ( 1.132 -1.189 -0.690) 1.781 1.708 ( -0.223 -0.587 -1.397) 1.531 1.761 ( -0.986 1.341 2.071) 2.657 1.786 ( 1.080 2.661 -0.656) 2.946 1.815 ( 1.980 0.198 0.774) 2.135 1.867 ( 0.251 -0.683 -2.142) 2.262 1.899 ( -0.376 2.417 -1.094) 2.680 1.927 ( -0.373 -5.104 2.149) 5.551 1.965 ( 0.687 -4.326 2.399) 4.994 1.982 ( 1.613 -1.133 0.581) 2.055 2.007 ( 1.345 -0.554 -1.829) 2.337 2.035 ( -3.089 -1.223 2.890) 4.403 2.065 ( -1.735 1.186 -2.456) 3.233 2.085 ( -1.445 -4.159 -0.835) 4.481 2.116 ( 0.402 -4.160 0.537) 4.213 2.158 ( -1.670 -2.903 0.330) 3.366 2.215 ( 2.736 0.661 -1.325) 3.111 2.245 ( 3.894 -0.030 -1.057) 4.035 2.283 ( -2.567 -1.827 3.805) 4.940 2.321 ( 0.940 -0.259 -0.912) 1.335 2.362 ( -0.805 1.599 1.826) 2.557 2.388 ( 2.871 1.808 -1.633) 3.765 2.390 ( 0.361 -1.357 0.201) 1.419 2.398 ( 0.290 -1.071 -0.611) 1.267 2.421 ( -0.545 -2.301 0.416) 2.401 2.490 ( -3.198 1.713 0.005) 3.628 2.497 ( 0.846 -0.721 0.814) 1.378 2.529 ( 0.128 0.491 -1.793) 1.863 2.546 ( 1.100 1.313 -0.182) 1.722 2.578 ( 1.925 -0.172 2.221) 2.944 2.601 ( 1.440 3.491 -2.051) 4.298 2.615 ( -2.121 1.759 0.781) 2.864 2.638 ( -0.816 0.329 0.394) 0.964 2.664 ( -1.023 1.570 -0.299) 1.897 2.697 ( 0.541 -0.327 -1.987) 2.085 2.727 ( 0.706 1.263 1.818) 2.323 2.764 ( 2.344 0.892 -0.389) 2.538 2.797 ( 0.217 -0.156 1.761) 1.781 2.816 ( 0.317 -0.674 -2.017) 2.150 2.834 ( -0.415 2.938 -0.434) 2.999 2.910 ( 1.484 0.079 -0.168) 1.495 2.918 ( 1.207 1.587 -0.700) 2.113 2.936 ( -0.467 0.241 1.441) 1.534 2.962 ( 0.673 -1.358 1.219) 1.945 2.993 ( 1.717 1.424 -1.640) 2.769 3.039 ( 0.135 1.192 1.885) 2.234 3.064 ( 0.604 1.759 0.063) 1.861 3.084 ( 0.027 -1.205 0.239) 1.229 3.102 ( 2.165 -0.400 -0.702) 2.311 3.131 ( -0.212 -0.187 -0.126) 0.310 3.148 ( -1.249 0.666 0.549) 1.518 3.161 ( 1.942 0.037 1.143) 2.254 3.185 ( -0.856 1.093 -1.792) 2.266 3.192 ( -0.657 1.317 0.027) 1.472 3.222 ( -0.490 0.783 -0.011) 0.923 3.239 ( 0.444 -0.411 -1.312) 1.445 3.253 ( -1.421 1.160 -1.346) 2.276 3.299 ( 0.427 -0.995 1.118) 1.556 3.313 ( 1.888 -1.214 -0.619) 2.328 3.340 ( -0.489 0.345 0.325) 0.680 3.369 ( 0.400 -0.933 0.583) 1.171 3.403 ( -2.168 0.549 0.440) 2.280 3.417 ( -0.473 -1.379 -1.606) 2.169 3.451 ( 0.123 0.201 0.872) 0.903 3.468 ( 0.431 -0.369 -0.028) 0.568 3.514 ( 0.256 -0.015 1.271) 1.297 3.537 ( -0.682 -0.471 1.445) 1.666 3.558 ( 0.792 -0.061 -0.968) 1.252 3.573 ( 1.255 -0.253 -2.033) 2.403 3.596 ( -1.313 2.408 -0.116) 2.745 3.616 ( 1.254 -1.365 -0.907) 2.063 3.637 ( -0.003 -1.431 1.142) 1.831 3.666 ( -0.545 -0.370 0.160) 0.678 3.687 ( -0.303 -0.340 1.074) 1.166 3.704 ( -0.572 -0.363 -1.726) 1.854 3.726 ( 0.825 0.825 -1.016) 1.547 3.744 ( -0.371 -0.495 0.866) 1.064 3.787 ( -0.356 0.336 -0.293) 0.571 3.823 ( -0.503 2.075 -0.125) 2.138 3.853 ( -1.177 0.566 1.248) 1.806 3.969 ( 0.462 -0.516 0.263) 0.741 3.991 ( -1.678 -1.450 0.147) 2.222 4.011 ( 1.911 1.128 0.094) 2.221 4.042 ( -0.979 0.987 -0.420) 1.452 4.075 ( -1.486 -0.058 1.228) 1.929 4.117 ( -0.446 1.960 1.501) 2.509 4.124 ( -0.792 1.394 -2.345) 2.840 4.186 ( 0.130 2.437 0.145) 2.444 4.191 ( 0.239 1.424 -0.698) 1.604 4.237 ( 1.648 0.693 -0.416) 1.836 4.283 ( 1.314 -0.002 2.113) 2.488 4.303 ( 2.342 0.778 0.645) 2.551 4.338 ( -0.151 -0.231 -0.160) 0.319 4.359 ( -1.121 0.212 -0.512) 1.251 4.363 ( -1.397 -0.498 -1.565) 2.156 4.416 ( -0.242 1.413 -0.453) 1.503 4.437 ( -0.610 0.021 0.826) 1.027 4.485 ( -0.605 0.053 0.483) 0.776 4.589 ( 0.315 0.173 -0.176) 0.400 4.627 ( 0.041 0.863 0.039) 0.865 4.661 ( -0.940 -2.038 -0.074) 2.246 4.717 ( -0.598 -2.125 -0.197) 2.216 4.728 ( -1.347 -1.703 0.266) 2.188 4.788 ( -0.215 -1.902 -0.324) 1.941 4.839 ( -0.190 -0.557 0.573) 0.821 4.848 ( -0.506 0.274 -0.543) 0.791 4.875 ( 0.034 -0.940 0.152) 0.953 4.893 ( 0.042 -1.543 -0.189) 1.555 4.898 ( 0.043 -0.207 -0.312) 0.377 4.930 ( 0.128 -0.825 0.629) 1.045 5.083 ( -0.187 -0.368 -0.232) 0.473 5.130 ( -0.108 -1.767 0.573) 1.860 5.172 ( -0.295 -0.341 0.056) 0.454 5.174 ( -0.703 0.111 -0.376) 0.804 5.244 ( 0.681 0.569 0.080) 0.891 5.260 ( -0.698 0.699 -0.130) 0.997 6.242 ( -0.427 1.101 -0.065) 1.182 6.243 ( -0.311 1.150 0.058) 1.193 6.289 ( -0.033 0.237 -0.091) 0.256 6.295 ( 0.256 -0.140 0.077) 0.302 6.483 ( -0.431 0.368 -0.149) 0.586 6.494 ( -0.264 0.100 0.153) 0.322 8.421 ( 0.115 1.362 -0.506) 1.457 8.456 ( 0.255 0.901 -0.356) 1.002 8.475 ( 0.997 1.010 0.701) 1.583 8.495 ( -0.759 1.262 0.261) 1.496 8.590 ( 0.240 0.528 -0.508) 0.771 8.632 ( 0.334 0.044 0.231) 0.409 12.408 ( 0.149 1.877 -0.055) 1.884 12.416 ( 0.035 2.237 -0.118) 2.240 12.534 ( -0.114 1.171 0.171) 1.189 12.547 ( -0.454 0.633 -0.215) 0.808 12.835 ( -0.132 1.225 0.129) 1.239 12.852 ( -0.061 0.496 0.022) 0.500 12.859 ( 0.015 0.873 0.127) 0.883 12.898 ( -0.358 -0.489 0.229) 0.648 12.917 ( 0.110 0.121 0.340) 0.377 12.951 ( -0.388 -0.350 0.238) 0.574 12.989 ( 0.522 0.196 -0.447) 0.715 12.996 ( -0.126 0.040 -0.206) 0.245 13.180 ( 0.077 -0.423 -0.137) 0.451 13.219 ( 0.219 -0.172 0.315) 0.421 13.256 ( -0.660 -1.488 -0.700) 1.772 13.277 ( 0.127 -1.239 0.563) 1.367 13.493 ( -0.053 2.558 -0.045) 2.559 13.552 ( 0.031 2.636 0.094) 2.638 13.590 ( -0.256 0.647 -0.141) 0.710 13.607 ( -0.122 0.728 0.165) 0.756 13.757 ( 0.009 1.396 0.131) 1.402 13.765 ( -0.150 1.461 -0.014) 1.468 13.933 ( 0.525 -2.135 -0.464) 2.247 14.007 ( -0.587 -4.176 0.627) 4.263 14.434 ( 0.099 0.581 0.166) 0.613 14.439 ( -0.170 0.520 -0.156) 0.569 14.744 ( -0.097 0.953 -0.194) 0.978 14.787 ( 0.045 0.814 0.355) 0.890 14.915 ( 1.038 -1.685 -0.233) 1.992 14.997 ( 0.837 -3.329 -0.225) 3.440 ======================= Grid point 10 (7/24) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 0.000 12.398 0.000) 12.398 0.752 ( 0.000 12.571 0.000) 12.571 0.823 ( 0.000 2.100 0.000) 2.100 0.860 ( 0.000 -0.358 0.000) 0.358 0.873 ( 0.000 4.000 0.000) 4.000 0.936 ( 0.000 8.949 0.000) 8.949 0.996 ( 0.000 0.098 0.000) 0.098 1.125 ( 0.000 5.278 0.000) 5.278 1.156 ( 0.000 5.518 0.000) 5.518 1.171 ( 0.000 7.483 0.000) 7.483 1.179 ( 0.000 -4.521 0.000) 4.521 1.244 ( 0.000 -3.765 0.000) 3.765 1.312 ( 0.000 -3.070 0.000) 3.070 1.352 ( 0.000 -1.429 0.000) 1.429 1.377 ( 0.000 -0.426 0.000) 0.426 1.420 ( 0.000 -2.889 0.000) 2.889 1.435 ( 0.000 0.814 0.000) 0.814 1.505 ( 0.000 -2.839 0.000) 2.839 1.524 ( 0.000 -2.786 0.000) 2.786 1.569 ( 0.000 -2.467 0.000) 2.467 1.594 ( 0.000 -0.570 0.000) 0.570 1.666 ( 0.000 -6.801 0.000) 6.801 1.687 ( 0.000 -2.183 0.000) 2.183 1.737 ( 0.000 -3.469 0.000) 3.469 1.780 ( 0.000 -2.011 0.000) 2.011 1.780 ( 0.000 0.986 0.000) 0.986 1.812 ( 0.000 1.315 0.000) 1.315 1.848 ( 0.000 -1.140 0.000) 1.140 1.865 ( 0.000 -1.763 0.000) 1.763 1.921 ( 0.000 -2.709 0.000) 2.709 1.921 ( 0.000 -0.272 0.000) 0.272 1.950 ( 0.000 0.512 0.000) 0.512 1.975 ( 0.000 2.423 0.000) 2.423 2.029 ( 0.000 -1.848 0.000) 1.848 2.050 ( 0.000 -1.146 0.000) 1.146 2.077 ( 0.000 0.991 0.000) 0.991 2.093 ( 0.000 0.891 0.000) 0.891 2.110 ( 0.000 -0.426 0.000) 0.426 2.147 ( 0.000 0.136 0.000) 0.136 2.156 ( 0.000 -2.124 0.000) 2.124 2.178 ( 0.000 4.380 0.000) 4.380 2.262 ( 0.000 -0.815 0.000) 0.815 2.268 ( 0.000 -0.645 0.000) 0.645 2.349 ( 0.000 0.203 0.000) 0.203 2.364 ( 0.000 -3.298 0.000) 3.298 2.407 ( 0.000 1.168 0.000) 1.168 2.414 ( 0.000 -0.264 0.000) 0.264 2.508 ( 0.000 -1.280 0.000) 1.280 2.517 ( 0.000 -2.446 0.000) 2.446 2.531 ( 0.000 -2.028 0.000) 2.028 2.548 ( 0.000 0.775 0.000) 0.775 2.598 ( 0.000 2.922 0.000) 2.922 2.604 ( 0.000 -0.277 0.000) 0.277 2.618 ( 0.000 -1.803 0.000) 1.803 2.631 ( 0.000 0.076 0.000) 0.076 2.653 ( 0.000 0.490 0.000) 0.490 2.659 ( 0.000 2.503 0.000) 2.503 2.734 ( 0.000 1.057 0.000) 1.057 2.762 ( 0.000 -0.281 0.000) 0.281 2.782 ( 0.000 -0.062 0.000) 0.062 2.805 ( 0.000 2.230 0.000) 2.230 2.838 ( 0.000 1.984 0.000) 1.984 2.849 ( 0.000 -1.336 0.000) 1.336 2.904 ( 0.000 -0.063 0.000) 0.063 2.947 ( 0.000 1.789 0.000) 1.789 2.960 ( 0.000 2.273 0.000) 2.273 3.031 ( 0.000 0.439 0.000) 0.439 3.041 ( 0.000 1.745 0.000) 1.745 3.054 ( 0.000 -0.291 0.000) 0.291 3.084 ( 0.000 3.371 0.000) 3.371 3.094 ( 0.000 1.069 0.000) 1.069 3.112 ( 0.000 2.250 0.000) 2.250 3.130 ( 0.000 -2.278 0.000) 2.278 3.140 ( 0.000 5.156 0.000) 5.156 3.215 ( 0.000 -0.358 0.000) 0.358 3.252 ( 0.000 -2.019 0.000) 2.019 3.266 ( 0.000 -0.457 0.000) 0.457 3.278 ( 0.000 -1.986 0.000) 1.986 3.287 ( 0.000 3.107 0.000) 3.107 3.291 ( 0.000 0.860 0.000) 0.860 3.313 ( 0.000 -0.031 0.000) 0.031 3.320 ( 0.000 0.494 0.000) 0.494 3.353 ( 0.000 -3.921 0.000) 3.921 3.360 ( 0.000 -2.306 0.000) 2.306 3.429 ( 0.000 0.732 0.000) 0.732 3.443 ( 0.000 -2.048 0.000) 2.048 3.465 ( 0.000 -0.691 0.000) 0.691 3.481 ( 0.000 -0.924 0.000) 0.924 3.537 ( 0.000 -0.862 0.000) 0.862 3.542 ( 0.000 2.075 0.000) 2.075 3.552 ( 0.000 0.221 0.000) 0.221 3.573 ( 0.000 -1.348 0.000) 1.348 3.631 ( 0.000 2.534 0.000) 2.534 3.638 ( 0.000 -1.371 0.000) 1.371 3.680 ( 0.000 -1.019 0.000) 1.019 3.684 ( 0.000 -1.603 0.000) 1.603 3.706 ( 0.000 -1.558 0.000) 1.558 3.720 ( 0.000 -0.105 0.000) 0.105 3.745 ( 0.000 -0.649 0.000) 0.649 3.767 ( 0.000 -0.593 0.000) 0.593 3.880 ( 0.000 1.268 0.000) 1.268 3.899 ( 0.000 1.027 0.000) 1.027 4.002 ( 0.000 0.840 0.000) 0.840 4.021 ( 0.000 1.748 0.000) 1.748 4.023 ( 0.000 0.075 0.000) 0.075 4.053 ( 0.000 1.220 0.000) 1.220 4.103 ( 0.000 -0.837 0.000) 0.837 4.124 ( 0.000 0.889 0.000) 0.889 4.154 ( 0.000 -0.635 0.000) 0.635 4.174 ( 0.000 -1.235 0.000) 1.235 4.233 ( 0.000 0.288 0.000) 0.288 4.237 ( 0.000 -0.531 0.000) 0.531 4.265 ( 0.000 3.094 0.000) 3.094 4.337 ( 0.000 3.705 0.000) 3.705 4.340 ( 0.000 -0.620 0.000) 0.620 4.390 ( 0.000 2.582 0.000) 2.582 4.393 ( 0.000 -0.233 0.000) 0.233 4.416 ( 0.000 1.551 0.000) 1.551 4.493 ( 0.000 0.700 0.000) 0.700 4.508 ( 0.000 1.481 0.000) 1.481 4.596 ( 0.000 0.662 0.000) 0.662 4.607 ( 0.000 -3.855 0.000) 3.855 4.644 ( 0.000 -0.705 0.000) 0.705 4.669 ( 0.000 -3.636 0.000) 3.636 4.751 ( 0.000 -1.833 0.000) 1.833 4.763 ( 0.000 -1.722 0.000) 1.722 4.844 ( 0.000 0.133 0.000) 0.133 4.860 ( 0.000 -0.558 0.000) 0.558 4.869 ( 0.000 0.479 0.000) 0.479 4.883 ( 0.000 -0.353 0.000) 0.353 4.891 ( 0.000 -0.351 0.000) 0.351 4.911 ( 0.000 -0.976 0.000) 0.976 5.080 ( 0.000 -0.685 0.000) 0.685 5.086 ( 0.000 -0.924 0.000) 0.924 5.163 ( 0.000 -0.280 0.000) 0.280 5.217 ( 0.000 -1.637 0.000) 1.637 5.261 ( 0.000 1.066 0.000) 1.066 5.290 ( 0.000 -0.255 0.000) 0.255 6.277 ( 0.000 0.432 0.000) 0.432 6.282 ( 0.000 0.511 0.000) 0.511 6.282 ( 0.000 0.543 0.000) 0.543 6.302 ( 0.000 -0.320 0.000) 0.320 6.512 ( 0.000 0.343 0.000) 0.343 6.513 ( 0.000 0.302 0.000) 0.302 8.451 ( 0.000 1.711 0.000) 1.711 8.466 ( 0.000 1.478 0.000) 1.478 8.482 ( 0.000 0.863 0.000) 0.863 8.517 ( 0.000 -1.139 0.000) 1.139 8.604 ( 0.000 0.630 0.000) 0.630 8.611 ( 0.000 0.235 0.000) 0.235 12.453 ( 0.000 2.858 0.000) 2.858 12.473 ( 0.000 3.055 0.000) 3.055 12.545 ( 0.000 -0.430 0.000) 0.430 12.589 ( 0.000 -1.800 0.000) 1.800 12.854 ( 0.000 -0.045 0.000) 0.045 12.873 ( 0.000 0.805 0.000) 0.805 12.885 ( 0.000 0.979 0.000) 0.979 12.899 ( 0.000 -0.869 0.000) 0.869 12.927 ( 0.000 1.466 0.000) 1.466 12.960 ( 0.000 -0.527 0.000) 0.527 12.982 ( 0.000 0.902 0.000) 0.902 12.995 ( 0.000 0.400 0.000) 0.400 13.153 ( 0.000 -0.673 0.000) 0.673 13.186 ( 0.000 -2.462 0.000) 2.462 13.251 ( 0.000 0.450 0.000) 0.450 13.270 ( 0.000 -0.762 0.000) 0.762 13.558 ( 0.000 2.722 0.000) 2.722 13.613 ( 0.000 2.567 0.000) 2.567 13.617 ( 0.000 0.256 0.000) 0.256 13.627 ( 0.000 0.810 0.000) 0.810 13.787 ( 0.000 1.514 0.000) 1.514 13.796 ( 0.000 1.254 0.000) 1.254 13.871 ( 0.000 -1.879 0.000) 1.879 13.901 ( 0.000 -4.251 0.000) 4.251 14.450 ( 0.000 0.963 0.000) 0.963 14.460 ( 0.000 0.451 0.000) 0.451 14.776 ( 0.000 1.155 0.000) 1.155 14.823 ( 0.000 0.970 0.000) 0.970 14.834 ( 0.000 -1.437 0.000) 1.437 14.864 ( 0.000 -0.822 0.000) 0.822 ======================= Grid point 11 (8/24) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 0.098 10.885 2.089) 11.085 0.717 ( -4.494 14.872 4.098) 16.068 0.792 ( -0.833 2.957 -0.546) 3.121 0.867 ( -2.372 3.116 4.194) 5.738 0.879 ( 3.686 3.641 -7.132) 8.815 0.955 ( 2.023 7.337 -1.286) 7.718 0.994 ( -0.624 -0.326 1.260) 1.444 1.087 ( -3.479 1.493 -1.735) 4.165 1.128 ( -1.429 5.442 0.274) 5.634 1.145 ( -4.224 0.714 6.777) 8.018 1.161 ( -0.625 -4.497 -0.818) 4.613 1.258 ( -1.325 -1.486 -1.780) 2.671 1.290 ( -2.574 -4.017 0.947) 4.864 1.350 ( -1.097 -2.224 2.757) 3.708 1.370 ( -0.429 -2.346 1.164) 2.654 1.393 ( -2.099 -2.247 -0.857) 3.192 1.440 ( -2.299 -3.750 -5.804) 7.282 1.468 ( 2.709 -0.807 -2.704) 3.912 1.519 ( 0.440 -1.988 -1.845) 2.748 1.563 ( -0.731 -3.766 -2.481) 4.569 1.587 ( 0.412 -0.829 2.111) 2.305 1.642 ( -0.569 -1.506 -0.405) 1.660 1.698 ( 0.001 0.700 -1.405) 1.570 1.751 ( -0.545 -1.770 -0.860) 2.042 1.773 ( -2.058 -1.121 5.410) 5.895 1.788 ( 1.251 -1.259 0.141) 1.780 1.814 ( 2.231 0.953 -1.838) 3.044 1.846 ( -1.400 -1.651 -3.112) 3.791 1.850 ( -2.284 -2.835 1.074) 3.796 1.896 ( -1.814 0.362 0.200) 1.860 1.903 ( 0.209 -0.612 1.284) 1.438 1.954 ( -0.431 -0.784 2.086) 2.270 1.975 ( -0.759 1.816 -0.227) 1.981 2.006 ( 2.477 -0.658 0.220) 2.572 2.036 ( -1.553 -0.950 0.484) 1.883 2.082 ( -0.407 -3.287 1.436) 3.610 2.093 ( 0.869 -0.370 2.389) 2.568 2.132 ( 0.801 -0.431 0.098) 0.915 2.158 ( 0.840 3.240 -1.703) 3.755 2.216 ( 4.332 0.839 -2.001) 4.845 2.270 ( 4.688 0.764 0.579) 4.785 2.280 ( 1.874 -0.741 -0.258) 2.031 2.288 ( 1.489 -1.530 0.574) 2.211 2.328 ( -0.006 -0.255 -0.456) 0.523 2.366 ( 1.038 1.033 0.255) 1.486 2.419 ( 0.300 -1.044 -0.168) 1.099 2.455 ( 0.803 -1.507 0.273) 1.730 2.483 ( 0.530 0.206 -1.490) 1.595 2.517 ( -0.340 -1.784 -1.390) 2.287 2.521 ( 0.264 -0.184 -0.100) 0.337 2.549 ( -0.785 -1.329 0.513) 1.627 2.565 ( -0.991 4.352 1.510) 4.712 2.621 ( 1.719 -1.640 -0.075) 2.377 2.628 ( 0.639 0.885 -0.163) 1.104 2.661 ( 2.389 -0.074 -0.107) 2.392 2.688 ( 1.105 0.070 -0.115) 1.113 2.693 ( 0.182 0.774 2.178) 2.319 2.738 ( 1.519 2.551 -2.026) 3.595 2.746 ( -0.003 -0.195 2.086) 2.095 2.783 ( 1.206 1.273 -3.016) 3.489 2.819 ( 0.155 1.969 1.714) 2.615 2.858 ( 2.851 0.045 -0.862) 2.979 2.883 ( 2.175 0.273 0.892) 2.367 2.914 ( 1.231 0.641 -0.302) 1.420 2.949 ( 0.015 1.482 0.313) 1.514 2.966 ( -0.236 2.034 -1.406) 2.484 3.007 ( -0.306 1.083 1.066) 1.550 3.056 ( 0.016 0.682 1.140) 1.329 3.061 ( -0.981 -0.308 -0.466) 1.129 3.078 ( 2.027 1.741 -0.270) 2.686 3.101 ( 0.342 1.502 -0.302) 1.570 3.112 ( -1.889 0.675 2.210) 2.984 3.132 ( 0.833 1.482 0.084) 1.702 3.159 ( 1.578 0.603 1.286) 2.123 3.203 ( -0.688 -1.014 -0.137) 1.233 3.234 ( -0.437 -2.064 -3.969) 4.495 3.263 ( -0.601 0.879 -1.347) 1.717 3.268 ( -0.338 0.715 -1.081) 1.340 3.282 ( -0.197 -0.333 0.352) 0.523 3.300 ( 0.061 0.422 0.461) 0.628 3.304 ( 0.378 0.971 -0.630) 1.218 3.313 ( -0.949 0.466 0.542) 1.189 3.336 ( -0.594 -1.360 -0.321) 1.518 3.382 ( 1.416 -1.928 0.499) 2.443 3.421 ( -0.236 -2.685 0.813) 2.815 3.456 ( -0.500 0.590 0.689) 1.036 3.467 ( -2.060 -1.595 1.334) 2.927 3.483 ( 1.339 -1.214 -1.101) 2.116 3.532 ( 0.350 -0.494 0.102) 0.615 3.545 ( 0.088 0.772 -0.145) 0.790 3.554 ( 0.038 0.033 0.145) 0.154 3.567 ( 0.735 -0.356 -1.730) 1.913 3.625 ( -0.799 0.477 0.538) 1.075 3.644 ( 0.263 -1.001 -0.162) 1.048 3.668 ( -0.475 1.079 0.189) 1.193 3.697 ( 0.989 -0.611 -1.018) 1.545 3.712 ( 0.153 -1.310 0.200) 1.334 3.714 ( -0.079 -0.560 -0.047) 0.567 3.727 ( -1.635 -0.272 1.132) 2.007 3.776 ( 0.439 -1.180 -0.155) 1.269 3.874 ( -0.751 1.248 0.106) 1.460 3.887 ( -1.201 0.772 0.282) 1.455 3.981 ( -1.868 0.421 0.831) 2.087 4.002 ( -1.989 -0.740 -0.605) 2.207 4.012 ( 0.430 1.444 -0.360) 1.549 4.070 ( 0.872 1.441 1.060) 1.990 4.089 ( -1.589 -0.991 -0.163) 1.879 4.149 ( -1.289 -0.108 -0.337) 1.337 4.171 ( 2.355 0.469 0.604) 2.476 4.175 ( 2.094 -0.039 -0.050) 2.095 4.214 ( -0.120 1.074 -1.142) 1.572 4.261 ( 0.970 0.801 1.024) 1.622 4.278 ( 0.843 2.404 0.794) 2.668 4.333 ( -0.269 2.615 0.255) 2.641 4.344 ( 0.477 0.169 -1.183) 1.287 4.381 ( -0.538 2.525 -0.061) 2.583 4.395 ( 0.122 1.002 -0.382) 1.080 4.411 ( -0.526 0.421 0.779) 1.030 4.484 ( -0.597 1.188 -0.702) 1.503 4.513 ( 0.018 2.122 0.518) 2.185 4.592 ( -0.548 0.117 0.171) 0.586 4.605 ( -0.112 -3.925 -0.026) 3.927 4.638 ( -0.474 -0.782 0.051) 0.916 4.663 ( -0.491 -3.954 -0.451) 4.009 4.726 ( -2.180 -1.622 0.135) 2.721 4.749 ( -1.225 -2.270 0.089) 2.581 4.837 ( -0.771 -0.264 0.012) 0.815 4.852 ( -0.449 -1.081 0.099) 1.175 4.867 ( -0.249 0.514 0.042) 0.573 4.876 ( -0.560 -0.340 -0.200) 0.685 4.896 ( -0.270 -0.335 0.267) 0.507 4.904 ( 0.017 -0.896 -0.105) 0.902 5.077 ( 0.006 -0.431 -0.255) 0.501 5.093 ( 0.262 -1.048 0.417) 1.158 5.159 ( -0.237 -0.325 -0.105) 0.416 5.201 ( -1.444 -1.322 -0.137) 1.962 5.256 ( -0.218 1.107 -0.058) 1.129 5.285 ( -0.440 0.005 -0.075) 0.447 6.272 ( -0.363 0.678 -0.047) 0.771 6.275 ( -0.524 0.806 0.128) 0.969 6.287 ( 0.229 0.066 -0.075) 0.249 6.297 ( -0.371 -0.183 -0.023) 0.414 6.505 ( -0.658 0.319 -0.085) 0.736 6.506 ( -0.583 0.256 0.079) 0.642 8.456 ( 0.317 1.445 -0.922) 1.743 8.463 ( 0.678 1.178 -0.380) 1.411 8.489 ( 0.035 1.000 0.902) 1.347 8.516 ( -0.259 -0.317 0.656) 0.773 8.604 ( 0.311 0.711 -0.570) 0.963 8.619 ( 0.612 0.035 0.162) 0.634 12.458 ( 0.274 2.902 0.175) 2.921 12.471 ( -0.033 2.801 -0.257) 2.813 12.548 ( 0.020 -0.175 0.629) 0.653 12.572 ( -1.050 -1.135 -0.773) 1.728 12.853 ( -0.286 -0.230 0.435) 0.569 12.868 ( -0.539 0.491 0.082) 0.734 12.879 ( -0.176 1.217 -0.026) 1.230 12.905 ( 0.251 -0.562 0.676) 0.914 12.917 ( -0.369 1.377 -0.999) 1.741 12.955 ( -0.066 -0.472 -1.042) 1.145 12.989 ( 0.300 0.812 0.693) 1.109 13.000 ( 0.126 0.411 0.435) 0.611 13.161 ( 0.615 -0.528 0.247) 0.847 13.190 ( 0.642 -1.927 -0.662) 2.136 13.250 ( -0.526 -0.113 0.994) 1.130 13.259 ( -0.749 -0.664 -0.616) 1.175 13.556 ( -0.164 2.705 -0.037) 2.711 13.610 ( -0.955 1.415 1.509) 2.278 13.613 ( 0.452 1.350 -1.566) 2.117 13.626 ( -0.067 0.922 0.107) 0.931 13.789 ( 0.076 1.579 0.184) 1.591 13.798 ( 0.132 1.304 -0.065) 1.312 13.875 ( 0.451 -2.124 -0.306) 2.193 13.905 ( 0.132 -4.289 0.399) 4.310 14.449 ( -0.142 0.827 0.113) 0.846 14.457 ( -0.253 0.456 -0.111) 0.533 14.775 ( 0.078 1.433 -0.307) 1.468 14.813 ( -0.566 1.403 0.877) 1.749 14.853 ( 1.568 -1.701 -0.916) 2.488 14.893 ( 1.958 -2.270 0.274) 3.011 ======================= Grid point 12 (9/24) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( -0.857 10.193 -0.344) 10.234 0.699 ( -1.029 12.520 3.239) 12.973 0.786 ( 1.276 5.025 -2.343) 5.689 0.828 ( -4.449 5.073 4.739) 8.245 0.918 ( 5.061 3.671 -4.392) 7.641 0.955 ( -1.130 6.425 0.080) 6.524 1.008 ( 0.995 1.785 -1.977) 2.843 1.048 ( 0.957 3.061 -0.716) 3.286 1.090 ( -3.620 3.285 2.378) 5.436 1.101 ( -3.439 -4.093 4.336) 6.884 1.147 ( -1.757 -6.363 -0.255) 6.606 1.209 ( 0.897 -2.525 -0.583) 2.742 1.273 ( -2.323 -2.957 0.737) 3.832 1.299 ( -1.029 -6.337 -3.672) 7.396 1.329 ( -2.643 -3.149 0.613) 4.157 1.360 ( -0.970 -3.697 -0.128) 3.825 1.436 ( 2.929 -3.622 1.893) 5.028 1.476 ( -0.002 -3.320 -0.589) 3.372 1.483 ( -1.848 -1.915 -1.243) 2.937 1.532 ( -1.362 -1.872 -3.543) 4.232 1.600 ( -0.508 -4.025 0.868) 4.149 1.629 ( -0.601 -3.178 -0.680) 3.305 1.681 ( 0.419 2.828 0.108) 2.861 1.743 ( -0.252 1.319 -0.338) 1.385 1.766 ( -1.769 -0.927 1.046) 2.255 1.796 ( 0.443 1.049 -0.989) 1.508 1.805 ( -0.987 -4.771 1.105) 4.996 1.823 ( 1.874 -0.405 -1.062) 2.192 1.881 ( 1.218 2.726 -0.666) 3.059 1.919 ( 2.112 0.424 0.201) 2.164 1.922 ( 2.087 -1.242 2.266) 3.322 1.959 ( -0.667 -1.139 2.390) 2.731 1.981 ( -0.810 -0.183 1.150) 1.418 2.031 ( 0.331 0.829 -0.478) 1.013 2.055 ( 2.434 -0.912 -0.830) 2.728 2.069 ( 0.228 -2.374 -2.179) 3.230 2.093 ( -1.190 2.411 -0.461) 2.728 2.117 ( -3.183 -0.775 1.650) 3.668 2.195 ( 2.001 -0.828 2.694) 3.457 2.240 ( 0.374 -0.828 -0.592) 1.084 2.259 ( -1.396 0.765 -2.888) 3.298 2.337 ( 2.451 0.258 -0.391) 2.496 2.343 ( 1.044 -0.758 0.723) 1.479 2.356 ( 2.226 -0.683 -0.514) 2.385 2.381 ( -1.236 0.654 1.271) 1.890 2.431 ( 2.779 1.680 -1.253) 3.481 2.445 ( -0.118 0.221 -0.919) 0.952 2.500 ( 0.806 1.551 0.308) 1.774 2.511 ( -1.521 0.483 0.345) 1.633 2.534 ( 0.144 -0.326 0.251) 0.436 2.555 ( 1.634 -0.704 0.833) 1.965 2.575 ( 1.464 1.310 -0.059) 1.965 2.603 ( -1.612 -0.599 -0.741) 1.873 2.653 ( -2.324 1.948 0.102) 3.034 2.681 ( 2.273 -0.955 0.310) 2.485 2.691 ( 0.950 0.359 -0.570) 1.164 2.704 ( -0.282 0.533 0.771) 0.978 2.744 ( 0.106 -0.334 -0.739) 0.818 2.779 ( 0.353 2.376 -0.127) 2.405 2.817 ( 2.873 1.783 0.387) 3.403 2.836 ( -0.189 2.534 1.288) 2.849 2.905 ( 1.494 1.424 -0.918) 2.259 2.911 ( 0.859 1.294 -0.372) 1.597 2.930 ( 0.726 -0.084 -0.147) 0.746 2.952 ( -0.545 1.170 1.443) 1.936 2.963 ( 1.210 1.474 -1.105) 2.204 3.026 ( 0.197 -0.108 0.386) 0.446 3.035 ( -1.011 -1.455 0.696) 1.903 3.056 ( 0.350 0.532 0.704) 0.950 3.084 ( -1.622 0.754 1.147) 2.125 3.118 ( 0.294 0.821 -1.033) 1.352 3.131 ( 1.610 0.343 0.094) 1.648 3.151 ( 1.548 -1.641 0.171) 2.262 3.179 ( -0.523 -0.350 -0.495) 0.801 3.186 ( -0.904 -1.317 -0.133) 1.603 3.202 ( 1.062 2.760 -1.290) 3.226 3.240 ( -0.170 1.500 -1.716) 2.285 3.251 ( -1.210 1.127 0.862) 1.865 3.280 ( -0.191 -2.256 -0.210) 2.274 3.289 ( 0.308 0.590 -0.195) 0.694 3.302 ( -0.009 1.070 -0.462) 1.165 3.330 ( 0.263 -0.475 2.311) 2.374 3.338 ( 1.174 0.163 -1.290) 1.752 3.391 ( -0.547 -0.693 -1.253) 1.533 3.415 ( -2.230 -1.408 1.173) 2.886 3.436 ( 0.030 -1.861 0.327) 1.890 3.461 ( 0.470 -0.817 0.141) 0.953 3.481 ( -0.298 -1.513 -0.220) 1.558 3.526 ( -0.955 0.728 0.132) 1.208 3.549 ( 0.631 -1.940 -1.044) 2.292 3.573 ( 0.770 -0.470 0.604) 1.086 3.579 ( 1.500 -0.444 -0.340) 1.601 3.606 ( -1.365 -0.732 0.079) 1.551 3.650 ( 0.253 -0.177 0.276) 0.414 3.667 ( -0.070 2.263 0.111) 2.267 3.693 ( -0.387 0.203 0.498) 0.662 3.699 ( -0.415 0.498 -0.840) 1.061 3.719 ( 0.564 -0.833 -0.317) 1.055 3.733 ( 0.142 -0.918 0.780) 1.212 3.776 ( -0.284 -1.353 -0.028) 1.383 3.858 ( -0.694 1.110 0.344) 1.354 3.870 ( -0.322 0.555 -0.397) 0.755 3.954 ( -1.257 -0.559 -0.426) 1.440 3.966 ( -0.977 -0.748 0.684) 1.408 4.031 ( 1.089 0.808 0.857) 1.604 4.060 ( -1.095 0.096 -0.598) 1.251 4.075 ( -0.612 0.463 0.179) 0.788 4.113 ( -1.119 -0.707 -0.630) 1.466 4.190 ( 0.346 3.049 0.489) 3.107 4.226 ( 1.814 0.890 -0.040) 2.021 4.230 ( 0.928 0.936 -0.351) 1.364 4.291 ( 0.786 1.226 2.076) 2.536 4.305 ( 0.919 2.676 1.000) 3.001 4.328 ( -0.250 1.155 -0.313) 1.223 4.331 ( -0.024 0.003 -2.577) 2.577 4.371 ( -0.490 3.723 0.113) 3.757 4.390 ( -0.119 2.303 -0.324) 2.329 4.418 ( 0.282 -1.192 0.504) 1.324 4.466 ( -0.526 2.393 -0.206) 2.458 4.510 ( -0.573 2.632 0.316) 2.712 4.584 ( 0.040 -0.961 -0.020) 0.962 4.599 ( -0.557 -3.442 -0.072) 3.487 4.632 ( -0.156 -1.141 0.294) 1.189 4.645 ( -0.654 -4.061 -0.477) 4.141 4.688 ( -1.351 -1.504 0.208) 2.032 4.732 ( -0.420 -3.070 -0.046) 3.099 4.822 ( -0.591 -0.970 0.002) 1.136 4.848 ( -0.149 -1.933 0.144) 1.944 4.857 ( -0.374 0.467 -0.222) 0.638 4.867 ( -0.269 0.120 -0.010) 0.295 4.890 ( -0.021 -0.492 -0.219) 0.539 4.910 ( 0.136 -0.962 0.356) 1.034 5.075 ( 0.034 -0.128 -0.228) 0.264 5.099 ( 0.035 -1.083 0.293) 1.123 5.156 ( -0.036 -0.426 -0.028) 0.428 5.173 ( -0.883 -0.590 -0.150) 1.072 5.256 ( 0.204 0.707 -0.061) 0.738 5.274 ( -0.559 0.286 0.057) 0.631 6.265 ( -0.210 0.981 -0.098) 1.008 6.268 ( -0.253 0.956 0.128) 0.997 6.288 ( -0.089 -0.259 -0.098) 0.291 6.293 ( -0.036 -0.176 0.071) 0.193 6.492 ( -0.418 0.376 -0.083) 0.568 6.497 ( -0.344 0.100 0.076) 0.366 8.453 ( 0.151 1.368 -0.583) 1.494 8.473 ( 0.321 0.541 -0.313) 0.703 8.501 ( 0.429 1.140 0.782) 1.447 8.516 ( -0.395 0.576 0.404) 0.807 8.605 ( 0.208 0.837 -0.409) 0.955 8.631 ( 0.335 -0.191 0.071) 0.392 12.460 ( 0.006 2.722 -0.179) 2.728 12.473 ( 0.203 2.902 0.209) 2.916 12.548 ( -0.559 -0.644 -0.460) 0.969 12.553 ( -0.014 0.128 0.332) 0.356 12.852 ( -0.063 -0.441 0.221) 0.498 12.858 ( -0.411 0.357 0.065) 0.548 12.882 ( 0.196 1.239 0.575) 1.380 12.897 ( -0.445 0.799 -0.938) 1.310 12.922 ( 0.364 -0.118 1.237) 1.294 12.940 ( -0.245 -0.401 -1.478) 1.551 12.999 ( 0.161 0.735 0.347) 0.829 13.004 ( 0.058 0.656 0.128) 0.671 13.174 ( 0.397 -0.114 -0.110) 0.427 13.203 ( 0.956 -1.269 0.309) 1.619 13.234 ( -1.090 -0.447 -0.830) 1.441 13.249 ( -0.254 -1.158 0.606) 1.331 13.553 ( -0.098 2.668 -0.021) 2.670 13.604 ( -0.367 0.486 0.395) 0.726 13.611 ( 0.112 2.310 -0.407) 2.348 13.626 ( -0.054 0.922 0.032) 0.924 13.792 ( 0.047 1.656 0.113) 1.661 13.799 ( 0.003 1.493 -0.058) 1.494 13.881 ( 0.256 -2.406 -0.154) 2.424 13.910 ( 0.033 -4.177 0.193) 4.182 14.448 ( -0.003 0.594 0.067) 0.598 14.451 ( -0.225 0.474 -0.062) 0.528 14.774 ( 0.079 1.822 -0.182) 1.833 14.815 ( -0.015 1.751 0.424) 1.802 14.871 ( 0.745 -2.307 -0.419) 2.460 14.923 ( 0.772 -3.231 0.122) 3.324 ======================= Grid point 15 (10/24) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 0.000 -6.085 0.000) 6.085 0.774 ( 0.000 6.085 0.000) 6.085 0.875 ( 0.000 -3.660 0.000) 3.660 0.875 ( 0.000 3.660 0.000) 3.660 0.953 ( 0.000 -9.001 0.000) 9.001 0.953 ( 0.000 9.001 0.000) 9.001 1.028 ( 0.000 -6.270 0.000) 6.270 1.028 ( 0.000 6.270 0.000) 6.270 1.233 ( 0.000 -1.131 0.000) 1.131 1.233 ( 0.000 1.131 0.000) 1.131 1.293 ( 0.000 -0.608 0.000) 0.608 1.293 ( 0.000 0.608 0.000) 0.608 1.312 ( 0.000 -1.894 0.000) 1.894 1.312 ( 0.000 1.894 0.000) 1.894 1.405 ( 0.000 -0.160 0.000) 0.160 1.405 ( 0.000 0.160 0.000) 0.160 1.433 ( 0.000 -1.399 0.000) 1.399 1.433 ( 0.000 1.399 0.000) 1.399 1.486 ( 0.000 -4.286 0.000) 4.286 1.486 ( 0.000 4.286 0.000) 4.286 1.576 ( 0.000 -0.705 0.000) 0.705 1.576 ( 0.000 0.705 0.000) 0.705 1.672 ( 0.000 -1.783 0.000) 1.783 1.672 ( 0.000 1.783 0.000) 1.783 1.753 ( 0.000 -0.660 0.000) 0.660 1.753 ( 0.000 0.660 0.000) 0.660 1.808 ( 0.000 -1.733 0.000) 1.733 1.808 ( 0.000 1.733 0.000) 1.733 1.879 ( 0.000 -1.084 0.000) 1.084 1.879 ( 0.000 1.084 0.000) 1.084 1.977 ( 0.000 -0.299 0.000) 0.299 1.977 ( 0.000 0.299 0.000) 0.299 1.993 ( 0.000 -2.033 0.000) 2.033 1.993 ( 0.000 2.033 0.000) 2.033 2.065 ( 0.000 -3.595 0.000) 3.595 2.065 ( 0.000 3.595 0.000) 3.595 2.095 ( 0.000 -0.043 0.000) 0.043 2.095 ( 0.000 0.043 0.000) 0.043 2.148 ( 0.000 -0.490 0.000) 0.490 2.148 ( 0.000 0.490 0.000) 0.490 2.264 ( 0.000 -0.348 0.000) 0.348 2.264 ( 0.000 0.348 0.000) 0.348 2.285 ( 0.000 -3.776 0.000) 3.776 2.285 ( 0.000 3.776 0.000) 3.776 2.388 ( 0.000 -3.262 0.000) 3.262 2.388 ( 0.000 3.262 0.000) 3.262 2.451 ( 0.000 -1.874 0.000) 1.874 2.451 ( 0.000 1.874 0.000) 1.874 2.490 ( 0.000 -1.135 0.000) 1.135 2.490 ( 0.000 1.135 0.000) 1.135 2.566 ( 0.000 -1.266 0.000) 1.266 2.566 ( 0.000 1.266 0.000) 1.266 2.622 ( 0.000 -0.107 0.000) 0.107 2.622 ( 0.000 0.107 0.000) 0.107 2.646 ( 0.000 -0.811 0.000) 0.811 2.646 ( 0.000 0.811 0.000) 0.811 2.726 ( 0.000 -1.863 0.000) 1.863 2.726 ( 0.000 1.863 0.000) 1.863 2.775 ( 0.000 -1.656 0.000) 1.656 2.775 ( 0.000 1.656 0.000) 1.656 2.829 ( 0.000 -0.655 0.000) 0.655 2.829 ( 0.000 0.655 0.000) 0.655 2.877 ( 0.000 -1.378 0.000) 1.378 2.877 ( 0.000 1.378 0.000) 1.378 2.983 ( 0.000 -0.657 0.000) 0.657 2.983 ( 0.000 0.657 0.000) 0.657 3.035 ( 0.000 -0.570 0.000) 0.570 3.035 ( 0.000 0.570 0.000) 0.570 3.065 ( 0.000 -1.882 0.000) 1.882 3.065 ( 0.000 1.882 0.000) 1.882 3.158 ( 0.000 -2.870 0.000) 2.870 3.158 ( 0.000 2.870 0.000) 2.870 3.179 ( 0.000 -4.049 0.000) 4.049 3.179 ( 0.000 4.049 0.000) 4.049 3.201 ( 0.000 -4.109 0.000) 4.109 3.201 ( 0.000 4.109 0.000) 4.109 3.252 ( 0.000 -4.739 0.000) 4.739 3.252 ( 0.000 4.739 0.000) 4.739 3.290 ( 0.000 -2.741 0.000) 2.741 3.290 ( 0.000 2.741 0.000) 2.741 3.312 ( 0.000 -0.632 0.000) 0.632 3.312 ( 0.000 0.632 0.000) 0.632 3.339 ( 0.000 -0.484 0.000) 0.484 3.339 ( 0.000 0.484 0.000) 0.484 3.425 ( 0.000 -0.150 0.000) 0.150 3.425 ( 0.000 0.150 0.000) 0.150 3.462 ( 0.000 -0.752 0.000) 0.752 3.462 ( 0.000 0.752 0.000) 0.752 3.544 ( 0.000 -1.111 0.000) 1.111 3.544 ( 0.000 1.111 0.000) 1.111 3.561 ( 0.000 -0.569 0.000) 0.569 3.561 ( 0.000 0.569 0.000) 0.569 3.643 ( 0.000 -1.472 0.000) 1.472 3.643 ( 0.000 1.472 0.000) 1.472 3.670 ( 0.000 -0.451 0.000) 0.451 3.670 ( 0.000 0.451 0.000) 0.451 3.698 ( 0.000 -1.690 0.000) 1.690 3.698 ( 0.000 1.690 0.000) 1.690 3.751 ( 0.000 -0.777 0.000) 0.777 3.751 ( 0.000 0.777 0.000) 0.777 3.901 ( 0.000 -0.642 0.000) 0.642 3.901 ( 0.000 0.642 0.000) 0.642 4.015 ( 0.000 -0.524 0.000) 0.524 4.015 ( 0.000 0.524 0.000) 0.524 4.062 ( 0.000 -1.715 0.000) 1.715 4.062 ( 0.000 1.715 0.000) 1.715 4.113 ( 0.000 -2.406 0.000) 2.406 4.113 ( 0.000 2.406 0.000) 2.406 4.148 ( 0.000 -0.241 0.000) 0.241 4.148 ( 0.000 0.241 0.000) 0.241 4.228 ( 0.000 -0.062 0.000) 0.062 4.228 ( 0.000 0.062 0.000) 0.062 4.314 ( 0.000 -1.674 0.000) 1.674 4.314 ( 0.000 1.674 0.000) 1.674 4.382 ( 0.000 -0.856 0.000) 0.856 4.382 ( 0.000 0.856 0.000) 0.856 4.472 ( 0.000 -3.027 0.000) 3.027 4.472 ( 0.000 3.027 0.000) 3.027 4.483 ( 0.000 -4.350 0.000) 4.350 4.483 ( 0.000 4.350 0.000) 4.350 4.599 ( 0.000 -2.579 0.000) 2.579 4.599 ( 0.000 2.579 0.000) 2.579 4.612 ( 0.000 -0.925 0.000) 0.925 4.612 ( 0.000 0.925 0.000) 0.925 4.734 ( 0.000 -0.440 0.000) 0.440 4.734 ( 0.000 0.440 0.000) 0.440 4.850 ( 0.000 -0.366 0.000) 0.366 4.850 ( 0.000 0.366 0.000) 0.366 4.880 ( 0.000 -0.454 0.000) 0.454 4.880 ( 0.000 0.454 0.000) 0.454 4.890 ( 0.000 -0.927 0.000) 0.927 4.890 ( 0.000 0.927 0.000) 0.927 5.074 ( 0.000 -0.160 0.000) 0.160 5.074 ( 0.000 0.160 0.000) 0.160 5.178 ( 0.000 -1.575 0.000) 1.575 5.178 ( 0.000 1.575 0.000) 1.575 5.280 ( 0.000 -0.688 0.000) 0.688 5.280 ( 0.000 0.688 0.000) 0.688 6.285 ( 0.000 -0.201 0.000) 0.201 6.285 ( 0.000 0.201 0.000) 0.201 6.293 ( 0.000 -0.460 0.000) 0.460 6.293 ( 0.000 0.460 0.000) 0.460 6.516 ( 0.000 -0.053 0.000) 0.053 6.516 ( 0.000 0.053 0.000) 0.053 8.483 ( 0.000 -0.963 0.000) 0.963 8.483 ( 0.000 0.963 0.000) 0.963 8.491 ( 0.000 -1.022 0.000) 1.022 8.491 ( 0.000 1.022 0.000) 1.022 8.613 ( 0.000 -0.159 0.000) 0.159 8.613 ( 0.000 0.159 0.000) 0.159 12.513 ( 0.000 -2.397 0.000) 2.397 12.513 ( 0.000 2.397 0.000) 2.397 12.538 ( 0.000 -2.828 0.000) 2.828 12.538 ( 0.000 2.828 0.000) 2.828 12.866 ( 0.000 -1.074 0.000) 1.074 12.866 ( 0.000 1.074 0.000) 1.074 12.894 ( 0.000 -0.140 0.000) 0.140 12.894 ( 0.000 0.140 0.000) 0.140 12.949 ( 0.000 -0.618 0.000) 0.618 12.949 ( 0.000 0.618 0.000) 0.618 12.998 ( 0.000 -0.350 0.000) 0.350 12.998 ( 0.000 0.350 0.000) 0.350 13.151 ( 0.000 -0.667 0.000) 0.667 13.151 ( 0.000 0.667 0.000) 0.667 13.259 ( 0.000 -0.345 0.000) 0.345 13.259 ( 0.000 0.345 0.000) 0.345 13.604 ( 0.000 -1.428 0.000) 1.428 13.604 ( 0.000 1.428 0.000) 1.428 13.642 ( 0.000 -0.042 0.000) 0.042 13.642 ( 0.000 0.042 0.000) 0.042 13.811 ( 0.000 -0.342 0.000) 0.342 13.811 ( 0.000 0.342 0.000) 0.342 13.847 ( 0.000 -0.453 0.000) 0.453 13.847 ( 0.000 0.453 0.000) 0.453 14.464 ( 0.000 -0.234 0.000) 0.234 14.464 ( 0.000 0.234 0.000) 0.234 14.803 ( 0.000 -1.397 0.000) 1.397 14.803 ( 0.000 1.397 0.000) 1.397 14.845 ( 0.000 -0.997 0.000) 0.997 14.845 ( 0.000 0.997 0.000) 0.997 ======================= Grid point 17 (11/24) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( -0.412 -5.333 2.012) 5.715 0.769 ( -0.412 5.333 2.012) 5.715 0.916 ( 3.809 -1.547 -2.654) 4.894 0.916 ( 3.809 1.547 -2.654) 4.894 0.973 ( 1.275 -4.074 0.561) 4.306 0.973 ( 1.275 4.074 0.561) 4.306 0.996 ( -2.818 -9.028 0.830) 9.494 0.996 ( -2.818 9.028 0.830) 9.494 1.132 ( -8.095 -2.503 2.207) 8.756 1.132 ( -8.095 2.503 2.207) 8.756 1.265 ( -3.584 -2.954 -0.235) 4.651 1.265 ( -3.584 2.954 -0.235) 4.651 1.275 ( -2.622 -2.820 1.498) 4.131 1.275 ( -2.622 2.820 1.498) 4.131 1.366 ( -3.694 -2.816 -0.632) 4.688 1.366 ( -3.694 2.816 -0.632) 4.688 1.415 ( -1.461 -4.160 -1.139) 4.554 1.415 ( -1.461 4.160 -1.139) 4.554 1.499 ( 2.872 -1.215 -3.968) 5.047 1.499 ( 2.872 1.215 -3.968) 5.047 1.595 ( -0.535 -1.752 0.576) 1.920 1.595 ( -0.535 1.752 0.576) 1.920 1.702 ( 2.519 -1.330 -0.115) 2.851 1.702 ( 2.519 1.330 -0.115) 2.851 1.769 ( 0.595 -1.353 0.440) 1.542 1.769 ( 0.595 1.353 0.440) 1.542 1.801 ( -0.008 -2.000 -1.244) 2.355 1.801 ( -0.008 2.000 -1.244) 2.355 1.857 ( -0.276 -1.299 0.004) 1.328 1.857 ( -0.276 1.299 0.004) 1.328 1.965 ( -0.668 -2.053 1.371) 2.557 1.965 ( -0.668 2.053 1.371) 2.557 1.993 ( -0.983 -2.098 0.819) 2.458 1.993 ( -0.983 2.098 0.819) 2.458 2.053 ( 0.021 -1.444 2.135) 2.578 2.053 ( 0.021 1.444 2.135) 2.578 2.090 ( -0.454 -2.371 0.160) 2.419 2.090 ( -0.454 2.371 0.160) 2.419 2.209 ( 1.251 -0.522 -1.152) 1.779 2.209 ( 1.251 0.522 -1.152) 1.779 2.260 ( 3.142 -0.740 1.086) 3.406 2.260 ( 3.142 0.740 1.086) 3.406 2.334 ( 3.324 -3.081 -2.841) 5.349 2.334 ( 3.324 3.081 -2.841) 5.349 2.398 ( 0.095 -2.625 0.998) 2.810 2.398 ( 0.095 2.625 0.998) 2.810 2.446 ( 0.216 -2.028 -0.350) 2.069 2.446 ( 0.216 2.028 -0.350) 2.069 2.500 ( 1.430 -1.010 -0.527) 1.828 2.500 ( 1.430 1.010 -0.527) 1.828 2.563 ( 1.622 -2.321 -1.352) 3.138 2.563 ( 1.622 2.321 -1.352) 3.138 2.645 ( 0.330 -1.715 0.963) 1.995 2.645 ( 0.330 1.715 0.963) 1.995 2.671 ( 0.276 -1.064 2.527) 2.756 2.671 ( 0.276 1.064 2.527) 2.756 2.710 ( -0.896 -1.364 0.184) 1.642 2.710 ( -0.896 1.364 0.184) 1.642 2.792 ( 2.908 -1.335 -3.173) 4.506 2.792 ( 2.908 1.335 -3.173) 4.506 2.858 ( 1.842 -1.389 1.865) 2.967 2.858 ( 1.842 1.389 1.865) 2.967 2.896 ( 1.806 -1.760 0.064) 2.523 2.896 ( 1.806 1.760 0.064) 2.523 2.979 ( -0.720 -0.711 0.383) 1.082 2.979 ( -0.720 0.711 0.383) 1.082 3.026 ( 0.148 -1.694 -0.873) 1.911 3.026 ( 0.148 1.694 -0.873) 1.911 3.086 ( 0.756 -1.473 1.174) 2.029 3.086 ( 0.756 1.473 1.174) 2.029 3.145 ( -1.489 -0.818 -0.173) 1.708 3.145 ( -1.489 0.818 -0.173) 1.708 3.166 ( 0.064 -2.505 -0.911) 2.666 3.166 ( 0.064 2.505 -0.911) 2.666 3.178 ( -1.941 -0.580 0.417) 2.068 3.178 ( -1.941 0.580 0.417) 2.068 3.261 ( 1.077 -1.664 -0.131) 1.986 3.261 ( 1.077 1.664 -0.131) 1.986 3.298 ( 0.424 -0.601 -1.189) 1.398 3.298 ( 0.424 0.601 -1.189) 1.398 3.311 ( -0.395 -0.615 -0.125) 0.741 3.311 ( -0.395 0.615 -0.125) 0.741 3.346 ( 1.046 -1.838 0.628) 2.207 3.346 ( 1.046 1.838 0.628) 2.207 3.416 ( -0.946 -2.298 -0.011) 2.485 3.416 ( -0.946 2.298 -0.011) 2.485 3.458 ( -0.181 -0.807 -0.380) 0.910 3.458 ( -0.181 0.807 -0.380) 0.910 3.545 ( -0.354 -0.551 1.157) 1.329 3.545 ( -0.354 0.551 1.157) 1.329 3.565 ( -0.297 -0.734 0.224) 0.823 3.565 ( -0.297 0.734 0.224) 0.823 3.627 ( 0.220 -0.521 -1.761) 1.850 3.627 ( 0.220 0.521 -1.761) 1.850 3.688 ( 0.908 -0.096 0.374) 0.986 3.688 ( 0.908 0.096 0.374) 0.986 3.700 ( -0.113 -1.040 0.645) 1.229 3.700 ( -0.113 1.040 0.645) 1.229 3.744 ( -0.487 -1.657 -0.251) 1.745 3.744 ( -0.487 1.657 -0.251) 1.745 3.891 ( -1.005 -0.384 0.029) 1.076 3.891 ( -1.005 0.384 0.029) 1.076 3.990 ( -2.357 -0.463 0.823) 2.539 3.990 ( -2.357 0.463 0.823) 2.539 4.048 ( -0.475 -1.975 -0.489) 2.090 4.048 ( -0.475 1.975 -0.489) 2.090 4.117 ( -0.153 -2.121 -0.351) 2.155 4.117 ( -0.153 2.121 -0.351) 2.155 4.184 ( 2.540 -0.376 0.299) 2.585 4.184 ( 2.540 0.376 0.299) 2.585 4.237 ( 1.020 -1.654 0.388) 1.981 4.237 ( 1.020 1.654 0.388) 1.981 4.316 ( 0.113 -1.345 0.261) 1.375 4.316 ( 0.113 1.345 0.261) 1.375 4.383 ( 0.359 -1.063 -0.562) 1.255 4.383 ( 0.359 1.063 -0.562) 1.255 4.471 ( -0.150 -3.101 0.338) 3.123 4.471 ( -0.150 3.101 0.338) 3.123 4.487 ( 0.411 -4.958 -0.285) 4.983 4.487 ( 0.411 4.958 -0.285) 4.983 4.587 ( -1.035 -2.322 -0.161) 2.547 4.587 ( -1.035 2.322 -0.161) 2.547 4.606 ( -0.685 -1.868 0.215) 2.001 4.606 ( -0.685 1.868 0.215) 2.001 4.712 ( -1.878 -0.658 0.039) 1.990 4.712 ( -1.878 0.658 0.039) 1.990 4.836 ( -1.192 -0.285 -0.012) 1.225 4.836 ( -1.192 0.285 -0.012) 1.225 4.878 ( -0.441 -0.152 0.079) 0.473 4.878 ( -0.441 0.152 0.079) 0.473 4.888 ( 0.075 -0.086 -0.055) 0.127 4.888 ( 0.075 0.086 -0.055) 0.127 5.077 ( 0.254 -0.418 -0.029) 0.490 5.077 ( 0.254 0.418 -0.029) 0.490 5.170 ( -0.674 -1.229 -0.055) 1.403 5.170 ( -0.674 1.229 -0.055) 1.403 5.277 ( -0.311 -0.707 -0.027) 0.773 5.277 ( -0.311 0.707 -0.027) 0.773 6.284 ( -0.160 -0.262 0.029) 0.308 6.284 ( -0.160 0.262 0.029) 0.308 6.289 ( -0.302 -0.449 -0.016) 0.542 6.289 ( -0.302 0.449 -0.016) 0.542 6.509 ( -0.654 -0.027 -0.007) 0.654 6.509 ( -0.654 0.027 -0.007) 0.654 8.477 ( 0.267 -0.188 -1.231) 1.274 8.477 ( 0.267 0.188 -1.231) 1.274 8.504 ( 0.213 -0.625 1.464) 1.607 8.504 ( 0.213 0.625 1.464) 1.607 8.616 ( 0.434 -0.362 -0.245) 0.616 8.616 ( 0.434 0.362 -0.245) 0.616 12.514 ( -0.045 -1.299 0.256) 1.325 12.514 ( -0.045 1.299 0.256) 1.325 12.535 ( -0.095 -1.433 -0.273) 1.462 12.535 ( -0.095 1.433 -0.273) 1.462 12.860 ( -0.556 -0.862 0.158) 1.038 12.860 ( -0.556 0.862 0.158) 1.038 12.897 ( 0.022 -0.440 0.554) 0.708 12.897 ( 0.022 0.440 0.554) 0.708 12.942 ( 0.001 -0.828 -1.538) 1.746 12.942 ( 0.001 0.828 -1.538) 1.746 13.004 ( 0.140 -0.283 0.835) 0.892 13.004 ( 0.140 0.283 0.835) 0.892 13.160 ( 0.853 -0.618 0.048) 1.055 13.160 ( 0.853 0.618 0.048) 1.055 13.251 ( -0.790 -0.193 -0.033) 0.814 13.251 ( -0.790 0.193 -0.033) 0.814 13.601 ( -0.238 -1.354 -0.040) 1.375 13.601 ( -0.238 1.354 -0.040) 1.375 13.640 ( -0.110 -0.116 0.038) 0.165 13.640 ( -0.110 0.116 0.038) 0.165 13.814 ( 0.341 -0.368 -0.111) 0.514 13.814 ( 0.341 0.368 -0.111) 0.514 13.848 ( 0.037 -0.558 0.129) 0.574 13.848 ( 0.037 0.558 0.129) 0.574 14.461 ( -0.271 -0.202 0.000) 0.338 14.461 ( -0.271 0.202 0.000) 0.338 14.810 ( 0.573 -1.708 -0.043) 1.802 14.810 ( 0.573 1.708 -0.043) 1.802 14.852 ( 0.588 -1.673 0.032) 1.773 14.852 ( 0.588 1.673 0.032) 1.773 ======================= Grid point 19 (12/24) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 0.967 -7.057 1.017) 7.195 0.795 ( 0.967 7.057 1.017) 7.195 0.900 ( -2.673 -6.829 -1.800) 7.552 0.900 ( -2.673 6.829 -1.800) 7.552 0.967 ( 2.097 -5.358 -1.640) 5.983 0.967 ( 2.097 5.358 -1.640) 5.983 1.010 ( -1.905 -0.541 3.814) 4.297 1.010 ( -1.905 0.541 3.814) 4.297 1.076 ( 1.741 -3.223 1.788) 4.077 1.076 ( 1.741 3.223 1.788) 4.077 1.156 ( -5.685 -3.164 -1.799) 6.750 1.156 ( -5.685 3.164 -1.799) 6.750 1.238 ( -0.492 -3.051 -2.058) 3.713 1.238 ( -0.492 3.051 -2.058) 3.713 1.332 ( -2.169 -3.972 4.912) 6.679 1.332 ( -2.169 3.972 4.912) 6.679 1.377 ( -0.262 -3.791 -2.038) 4.312 1.377 ( -0.262 3.791 -2.038) 4.312 1.484 ( -0.294 -2.488 -3.003) 3.911 1.484 ( -0.294 2.488 -3.003) 3.911 1.565 ( -1.895 -1.309 0.233) 2.315 1.565 ( -1.895 1.309 0.233) 2.315 1.721 ( -1.615 -1.240 0.177) 2.044 1.721 ( -1.615 1.240 0.177) 2.044 1.750 ( 0.395 -2.444 -0.714) 2.577 1.750 ( 0.395 2.444 -0.714) 2.577 1.832 ( 3.298 -1.154 -0.426) 3.520 1.832 ( 3.298 1.154 -0.426) 3.520 1.910 ( 2.498 -0.493 0.868) 2.690 1.910 ( 2.498 0.493 0.868) 2.690 1.966 ( -0.424 -3.470 -0.408) 3.519 1.966 ( -0.424 3.470 -0.408) 3.519 1.986 ( 0.300 -2.413 1.347) 2.780 1.986 ( 0.300 2.413 1.347) 2.780 2.051 ( -2.432 -3.155 -0.422) 4.006 2.051 ( -2.432 3.155 -0.422) 4.006 2.096 ( 0.658 -2.342 2.478) 3.472 2.096 ( 0.658 2.342 2.478) 3.472 2.207 ( 0.163 -2.088 -1.234) 2.431 2.207 ( 0.163 2.088 -1.234) 2.431 2.318 ( 1.468 -1.377 -1.093) 2.290 2.318 ( 1.468 1.377 -1.093) 2.290 2.356 ( 0.672 -3.053 0.614) 3.186 2.356 ( 0.672 3.053 0.614) 3.186 2.405 ( 0.765 -2.868 -1.384) 3.275 2.405 ( 0.765 2.868 -1.384) 3.275 2.471 ( 2.156 -1.748 0.462) 2.814 2.471 ( 2.156 1.748 0.462) 2.814 2.523 ( 0.289 -0.938 0.477) 1.091 2.523 ( 0.289 0.938 0.477) 1.091 2.594 ( -1.356 -2.078 -0.475) 2.527 2.594 ( -1.356 2.078 -0.475) 2.527 2.628 ( 2.154 -3.239 -0.032) 3.890 2.628 ( 2.154 3.239 -0.032) 3.890 2.683 ( -0.577 -0.704 1.176) 1.487 2.683 ( -0.577 0.704 1.176) 1.487 2.709 ( -0.581 -1.579 -0.452) 1.742 2.709 ( -0.581 1.579 -0.452) 1.742 2.834 ( 2.538 -1.199 -0.521) 2.855 2.834 ( 2.538 1.199 -0.521) 2.855 2.898 ( 0.601 -2.408 0.601) 2.553 2.898 ( 0.601 2.408 0.601) 2.553 2.934 ( 1.652 -1.398 -0.192) 2.173 2.934 ( 1.652 1.398 -0.192) 2.173 2.965 ( -0.532 -0.404 -0.219) 0.703 2.965 ( -0.532 0.404 -0.219) 0.703 3.025 ( -0.636 -0.652 0.009) 0.911 3.025 ( -0.636 0.652 0.009) 0.911 3.080 ( -1.014 -1.013 1.064) 1.785 3.080 ( -1.014 1.013 1.064) 1.785 3.131 ( -0.043 -0.631 1.088) 1.258 3.131 ( -0.043 0.631 1.088) 1.258 3.157 ( 0.272 -2.523 -1.567) 2.983 3.157 ( 0.272 2.523 -1.567) 2.983 3.180 ( 0.362 -1.387 0.331) 1.471 3.180 ( 0.362 1.387 0.331) 1.471 3.275 ( 0.192 -0.498 -0.178) 0.563 3.275 ( 0.192 0.498 -0.178) 0.563 3.286 ( 0.433 -0.843 -0.587) 1.114 3.286 ( 0.433 0.843 -0.587) 1.114 3.303 ( -0.420 -0.913 -0.480) 1.114 3.303 ( -0.420 0.913 -0.480) 1.114 3.378 ( 1.381 -2.342 0.002) 2.719 3.378 ( 1.381 2.342 0.002) 2.719 3.396 ( -0.673 -1.128 -0.374) 1.365 3.396 ( -0.673 1.128 -0.374) 1.365 3.446 ( -0.900 -1.047 0.295) 1.411 3.446 ( -0.900 1.047 0.295) 1.411 3.542 ( -0.944 -1.110 0.676) 1.606 3.542 ( -0.944 1.110 0.676) 1.606 3.560 ( 0.236 -0.848 -0.088) 0.884 3.560 ( 0.236 0.848 -0.088) 0.884 3.626 ( 0.259 -1.515 -0.373) 1.582 3.626 ( 0.259 1.515 -0.373) 1.582 3.695 ( -0.156 -0.217 0.117) 0.291 3.695 ( -0.156 0.217 0.117) 0.291 3.710 ( 0.769 -0.618 -0.361) 1.051 3.710 ( 0.769 0.618 -0.361) 1.051 3.737 ( -0.322 -2.115 0.478) 2.192 3.737 ( -0.322 2.115 0.478) 2.192 3.872 ( -0.615 -0.290 -0.112) 0.689 3.872 ( -0.615 0.290 -0.112) 0.689 3.954 ( -1.308 -0.403 -0.010) 1.368 3.954 ( -1.308 0.403 -0.010) 1.368 4.048 ( 0.020 -0.776 1.023) 1.284 4.048 ( 0.020 0.776 1.023) 1.284 4.094 ( -0.825 -0.989 -1.039) 1.655 4.094 ( -0.825 0.989 -1.039) 1.655 4.233 ( 1.609 -0.379 0.468) 1.718 4.233 ( 1.609 0.379 0.468) 1.718 4.261 ( 0.791 -2.862 0.270) 2.981 4.261 ( 0.791 2.862 0.270) 2.981 4.318 ( -0.085 -0.469 -0.381) 0.611 4.318 ( -0.085 0.469 -0.381) 0.611 4.388 ( 0.429 -1.653 -0.112) 1.711 4.388 ( 0.429 1.653 -0.112) 1.711 4.473 ( -0.018 -3.690 0.209) 3.696 4.473 ( -0.018 3.690 0.209) 3.696 4.493 ( 0.332 -5.845 -0.140) 5.856 4.493 ( 0.332 5.845 -0.140) 5.856 4.564 ( -0.881 -1.233 -0.146) 1.522 4.564 ( -0.881 1.233 -0.146) 1.522 4.591 ( -0.824 -3.104 0.162) 3.216 4.591 ( -0.824 3.104 0.162) 3.216 4.682 ( -0.911 -1.103 0.013) 1.431 4.682 ( -0.911 1.103 0.013) 1.431 4.816 ( -0.600 -0.705 -0.028) 0.926 4.816 ( -0.600 0.705 -0.028) 0.926 4.868 ( -0.348 -0.445 -0.126) 0.578 4.868 ( -0.348 0.445 -0.126) 0.578 4.891 ( 0.035 -0.735 0.162) 0.753 4.891 ( 0.035 0.735 0.162) 0.753 5.081 ( 0.130 -0.609 -0.052) 0.625 5.081 ( 0.130 0.609 -0.052) 0.625 5.158 ( -0.367 -0.591 -0.014) 0.695 5.158 ( -0.367 0.591 -0.014) 0.695 5.271 ( -0.209 -0.507 -0.007) 0.548 5.271 ( -0.209 0.507 -0.007) 0.548 6.280 ( -0.134 -0.410 -0.028) 0.432 6.280 ( -0.134 0.410 -0.028) 0.432 6.285 ( -0.149 -0.570 0.037) 0.591 6.285 ( -0.149 0.570 0.037) 0.591 6.497 ( -0.399 -0.103 -0.006) 0.412 6.497 ( -0.399 0.103 -0.006) 0.412 8.474 ( 0.153 -0.510 -0.462) 0.705 8.474 ( 0.153 0.510 -0.462) 0.705 8.518 ( 0.134 -0.397 0.624) 0.752 8.518 ( 0.134 0.397 0.624) 0.752 8.622 ( 0.263 -0.646 -0.166) 0.717 8.622 ( 0.263 0.646 -0.166) 0.717 12.514 ( -0.099 -1.767 0.054) 1.771 12.514 ( -0.099 1.767 0.054) 1.771 12.533 ( 0.026 -1.665 -0.057) 1.666 12.533 ( 0.026 1.665 -0.057) 1.666 12.852 ( -0.289 -0.538 0.083) 0.617 12.852 ( -0.289 0.538 0.083) 0.617 12.903 ( -0.029 -0.583 0.723) 0.929 12.903 ( -0.029 0.583 0.723) 0.929 12.929 ( 0.006 -0.850 -1.185) 1.458 12.929 ( 0.006 0.850 -1.185) 1.458 13.012 ( 0.085 -0.181 0.393) 0.441 13.012 ( 0.085 0.181 0.393) 0.441 13.179 ( 0.836 -0.709 0.037) 1.097 13.179 ( 0.836 0.709 0.037) 1.097 13.233 ( -0.794 -0.343 -0.040) 0.866 13.233 ( -0.794 0.343 -0.040) 0.866 13.596 ( -0.140 -1.259 -0.020) 1.267 13.596 ( -0.140 1.259 -0.020) 1.267 13.639 ( -0.070 -0.130 0.015) 0.148 13.639 ( -0.070 0.130 0.015) 0.148 13.819 ( 0.189 -0.367 -0.057) 0.417 13.819 ( 0.189 0.367 -0.057) 0.417 13.850 ( 0.022 -0.691 0.069) 0.695 13.850 ( 0.022 0.691 0.069) 0.695 14.456 ( -0.159 -0.083 0.001) 0.179 14.456 ( -0.159 0.083 0.001) 0.179 14.820 ( 0.353 -2.291 -0.032) 2.318 14.820 ( 0.353 2.291 -0.032) 2.318 14.862 ( 0.321 -2.487 0.024) 2.508 14.862 ( 0.321 2.487 0.024) 2.508 ======================= Grid point 35 (13/24) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( -2.853 0.000 -0.254) 2.864 0.357 ( 2.853 0.000 0.254) 2.864 0.379 ( 1.631 0.000 -0.949) 1.887 0.379 ( -1.631 0.000 0.949) 1.887 0.705 ( 9.282 0.000 -21.199) 23.142 0.705 ( -9.282 0.000 21.199) 23.142 1.033 ( 0.522 0.000 -6.887) 6.906 1.033 ( -0.522 0.000 6.887) 6.906 1.146 ( 0.278 0.000 -10.601) 10.605 1.146 ( -0.278 0.000 10.601) 10.605 1.250 ( 0.130 0.000 -0.081) 0.154 1.250 ( -0.130 0.000 0.081) 0.154 1.359 ( 1.607 0.000 -1.966) 2.539 1.359 ( -1.607 0.000 1.966) 2.539 1.478 ( -1.245 0.000 0.136) 1.252 1.478 ( 1.245 0.000 -0.136) 1.252 1.529 ( -4.319 0.000 0.542) 4.352 1.529 ( 4.319 0.000 -0.542) 4.352 1.588 ( 1.188 0.000 -3.559) 3.752 1.588 ( -1.188 0.000 3.559) 3.752 1.643 ( 0.633 0.000 -3.685) 3.739 1.643 ( -0.633 0.000 3.685) 3.739 1.729 ( 2.956 0.000 -4.371) 5.277 1.729 ( -2.956 0.000 4.371) 5.277 1.786 ( -1.258 0.000 -3.542) 3.759 1.786 ( 1.258 0.000 3.542) 3.759 1.863 ( 1.563 0.000 -1.285) 2.023 1.863 ( -1.563 0.000 1.285) 2.023 1.925 ( 4.657 0.000 -1.584) 4.919 1.925 ( -4.657 0.000 1.584) 4.919 1.971 ( 1.044 0.000 -0.943) 1.407 1.971 ( -1.044 0.000 0.943) 1.407 2.026 ( -3.613 0.000 0.954) 3.737 2.026 ( 3.613 0.000 -0.954) 3.737 2.062 ( -0.867 0.000 -0.550) 1.027 2.062 ( 0.867 0.000 0.550) 1.027 2.176 ( 0.243 0.000 -0.630) 0.675 2.176 ( -0.243 0.000 0.630) 0.675 2.262 ( -2.181 0.000 0.150) 2.186 2.262 ( 2.181 0.000 -0.150) 2.186 2.306 ( 0.183 0.000 -1.557) 1.568 2.306 ( -0.183 0.000 1.557) 1.568 2.356 ( 0.739 0.000 -0.756) 1.058 2.356 ( -0.739 0.000 0.756) 1.058 2.375 ( -0.313 0.000 -1.032) 1.079 2.375 ( 0.313 0.000 1.032) 1.079 2.445 ( -0.241 0.000 -3.984) 3.991 2.445 ( 0.241 0.000 3.984) 3.991 2.505 ( 3.399 0.000 -1.897) 3.893 2.505 ( -3.399 0.000 1.897) 3.893 2.543 ( -0.956 0.000 -0.689) 1.178 2.543 ( 0.956 0.000 0.689) 1.178 2.617 ( -3.411 0.000 -2.870) 4.458 2.617 ( 3.411 0.000 2.870) 4.458 2.656 ( -0.466 0.000 -2.671) 2.712 2.656 ( 0.466 0.000 2.671) 2.712 2.688 ( 0.975 0.000 -3.909) 4.029 2.688 ( -0.975 0.000 3.909) 4.029 2.732 ( -2.019 0.000 -0.014) 2.019 2.732 ( 2.019 0.000 0.014) 2.019 2.793 ( -3.804 0.000 -0.032) 3.804 2.793 ( 3.804 0.000 0.032) 3.804 2.855 ( -0.468 0.000 0.134) 0.487 2.855 ( 0.468 0.000 -0.134) 0.487 2.968 ( 1.213 0.000 -3.539) 3.741 2.968 ( -1.213 0.000 3.539) 3.741 2.970 ( 2.085 0.000 -1.643) 2.655 2.970 ( -2.085 0.000 1.643) 2.655 3.046 ( 0.919 0.000 -1.451) 1.717 3.046 ( -0.919 0.000 1.451) 1.717 3.064 ( 1.022 0.000 -1.865) 2.126 3.064 ( -1.022 0.000 1.865) 2.126 3.117 ( -0.862 0.000 -0.797) 1.174 3.117 ( 0.862 0.000 0.797) 1.174 3.181 ( 0.586 0.000 -1.366) 1.487 3.181 ( -0.586 0.000 1.366) 1.487 3.229 ( -0.631 0.000 -1.161) 1.321 3.229 ( 0.631 0.000 1.161) 1.321 3.307 ( 0.197 0.000 -1.434) 1.448 3.307 ( -0.197 0.000 1.434) 1.448 3.357 ( 0.932 0.000 -2.658) 2.816 3.357 ( -0.932 0.000 2.658) 2.816 3.368 ( -0.265 0.000 -0.209) 0.337 3.368 ( 0.265 0.000 0.209) 0.337 3.422 ( 2.613 0.000 -2.186) 3.407 3.422 ( -2.613 0.000 2.186) 3.407 3.434 ( -2.188 0.000 0.440) 2.232 3.434 ( 2.188 0.000 -0.440) 2.232 3.550 ( 1.497 0.000 -2.121) 2.596 3.550 ( -1.497 0.000 2.121) 2.596 3.623 ( 1.234 0.000 -2.786) 3.048 3.623 ( -1.234 0.000 2.786) 3.048 3.634 ( 0.436 0.000 -0.741) 0.860 3.634 ( -0.436 0.000 0.741) 0.860 3.689 ( -0.838 0.000 0.207) 0.863 3.689 ( 0.838 0.000 -0.207) 0.863 3.735 ( 0.884 0.000 -3.662) 3.767 3.735 ( -0.884 0.000 3.662) 3.767 3.773 ( -0.164 0.000 -0.849) 0.865 3.773 ( 0.164 0.000 0.849) 0.865 3.843 ( 2.737 0.000 -1.366) 3.059 3.843 ( -2.737 0.000 1.366) 3.059 3.962 ( 1.163 0.000 -1.040) 1.560 3.962 ( -1.163 0.000 1.040) 1.560 4.065 ( 0.406 0.000 -0.918) 1.004 4.065 ( -0.406 0.000 0.918) 1.004 4.100 ( 0.591 0.000 -0.689) 0.908 4.100 ( -0.591 0.000 0.689) 0.908 4.144 ( 1.141 0.000 -0.916) 1.463 4.144 ( -1.141 0.000 0.916) 1.463 4.198 ( 1.729 0.000 -0.814) 1.911 4.198 ( -1.729 0.000 0.814) 1.911 4.227 ( -1.787 0.000 -1.039) 2.067 4.227 ( 1.787 0.000 1.039) 2.067 4.363 ( -1.116 0.000 -1.968) 2.263 4.363 ( 1.116 0.000 1.968) 2.263 4.418 ( 0.047 0.000 -0.726) 0.728 4.418 ( -0.047 0.000 0.726) 0.728 4.513 ( 1.009 0.000 -0.916) 1.363 4.513 ( -1.009 0.000 0.916) 1.363 4.585 ( 0.784 0.000 -1.674) 1.849 4.585 ( -0.784 0.000 1.674) 1.849 4.754 ( -0.560 0.000 -0.674) 0.876 4.754 ( 0.560 0.000 0.674) 0.876 4.813 ( -1.961 0.000 0.279) 1.980 4.813 ( 1.961 0.000 -0.279) 1.980 4.853 ( 0.188 0.000 -0.765) 0.788 4.853 ( -0.188 0.000 0.765) 0.788 4.887 ( 0.038 0.000 -0.440) 0.442 4.887 ( -0.038 0.000 0.440) 0.442 4.951 ( 0.620 0.000 -0.469) 0.777 4.951 ( -0.620 0.000 0.469) 0.777 5.162 ( -0.711 0.000 -0.114) 0.720 5.162 ( 0.711 0.000 0.114) 0.720 5.179 ( 0.163 0.000 -1.306) 1.317 5.179 ( -0.163 0.000 1.306) 1.317 5.219 ( -0.410 0.000 -0.462) 0.618 5.219 ( 0.410 0.000 0.462) 0.618 6.257 ( -0.262 0.000 0.001) 0.262 6.257 ( 0.262 0.000 -0.001) 0.262 6.266 ( -0.798 0.000 -0.112) 0.805 6.266 ( 0.798 0.000 0.112) 0.805 6.501 ( -0.261 0.000 -0.062) 0.268 6.501 ( 0.261 0.000 0.062) 0.268 8.401 ( -0.441 0.000 -0.398) 0.594 8.401 ( 0.441 0.000 0.398) 0.594 8.440 ( 0.168 0.000 -0.114) 0.204 8.440 ( -0.168 0.000 0.114) 0.204 8.596 ( -1.346 0.000 0.237) 1.367 8.596 ( 1.346 0.000 -0.237) 1.367 12.382 ( -0.032 0.000 -0.115) 0.120 12.382 ( 0.032 0.000 0.115) 0.120 12.531 ( 0.257 0.000 -0.459) 0.526 12.531 ( -0.257 0.000 0.459) 0.526 12.832 ( 0.065 0.000 -0.871) 0.873 12.832 ( -0.065 0.000 0.871) 0.873 12.913 ( 0.654 0.000 -0.714) 0.968 12.913 ( -0.654 0.000 0.714) 0.968 12.939 ( 0.217 0.000 -1.895) 1.908 12.939 ( -0.217 0.000 1.895) 1.908 12.976 ( 0.741 0.000 -0.758) 1.060 12.976 ( -0.741 0.000 0.758) 1.060 13.239 ( -0.261 0.000 -1.068) 1.099 13.239 ( 0.261 0.000 1.068) 1.099 13.292 ( -0.418 0.000 -0.616) 0.745 13.292 ( 0.418 0.000 0.616) 0.745 13.483 ( 0.642 0.000 -1.544) 1.672 13.483 ( -0.642 0.000 1.544) 1.672 13.640 ( 1.225 0.000 -1.911) 2.270 13.640 ( -1.225 0.000 1.911) 2.270 13.750 ( 0.233 0.000 -0.491) 0.543 13.750 ( -0.233 0.000 0.491) 0.543 14.081 ( -7.521 0.000 -0.428) 7.533 14.081 ( 7.521 0.000 0.428) 7.533 14.430 ( 0.016 0.000 -0.860) 0.860 14.430 ( -0.016 0.000 0.860) 0.860 14.755 ( 0.475 0.000 -0.702) 0.847 14.755 ( -0.475 0.000 0.702) 0.847 14.880 ( -1.878 0.000 0.383) 1.917 14.880 ( 1.878 0.000 -0.383) 1.917 ======================= Grid point 37 (14/24) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( -0.342 0.000 7.910) 7.917 0.401 ( 0.867 0.000 5.953) 6.015 0.474 ( 12.494 0.000 -11.482) 16.969 0.495 ( 8.241 0.000 -9.305) 12.430 0.662 ( -11.251 0.000 15.820) 19.413 0.709 ( 10.153 0.000 -18.206) 20.845 0.997 ( 0.081 0.000 -2.919) 2.920 1.036 ( -1.945 0.000 -3.851) 4.314 1.081 ( -0.606 0.000 4.812) 4.850 1.136 ( -7.128 0.000 9.016) 11.493 1.294 ( -1.055 0.000 6.699) 6.781 1.300 ( 3.323 0.000 -3.962) 5.171 1.347 ( 1.440 0.000 -4.298) 4.532 1.352 ( 1.361 0.000 -0.647) 1.507 1.452 ( -2.250 0.000 0.580) 2.324 1.483 ( -1.785 0.000 -2.384) 2.978 1.484 ( 0.972 0.000 2.708) 2.877 1.528 ( 2.138 0.000 -1.896) 2.857 1.611 ( 0.184 0.000 -1.591) 1.602 1.614 ( -3.592 0.000 0.541) 3.633 1.651 ( -2.120 0.000 1.090) 2.384 1.665 ( 2.228 0.000 3.806) 4.410 1.702 ( 0.212 0.000 -2.701) 2.709 1.734 ( -3.052 0.000 1.414) 3.364 1.748 ( 0.328 0.000 4.671) 4.683 1.770 ( -1.242 0.000 1.895) 2.266 1.849 ( -1.251 0.000 -1.751) 2.152 1.864 ( -2.029 0.000 0.515) 2.093 1.885 ( 0.368 0.000 2.335) 2.363 1.961 ( 0.434 0.000 0.332) 0.546 1.970 ( 1.101 0.000 -1.571) 1.918 1.984 ( 1.100 0.000 -3.982) 4.132 2.020 ( 3.602 0.000 -0.007) 3.602 2.039 ( -0.334 0.000 0.562) 0.654 2.101 ( 1.992 0.000 -2.464) 3.168 2.102 ( 2.842 0.000 -1.283) 3.119 2.173 ( -0.763 0.000 -0.748) 1.069 2.179 ( 0.716 0.000 -1.484) 1.648 2.215 ( -0.611 0.000 -0.391) 0.726 2.246 ( -1.943 0.000 -0.650) 2.049 2.287 ( -3.045 0.000 2.168) 3.738 2.308 ( 0.298 0.000 1.580) 1.608 2.342 ( 0.164 0.000 -1.009) 1.022 2.367 ( 1.255 0.000 -1.814) 2.206 2.397 ( 2.337 0.000 0.090) 2.339 2.403 ( 2.050 0.000 1.408) 2.487 2.466 ( -3.739 0.000 -2.072) 4.274 2.470 ( 0.949 0.000 0.766) 1.220 2.497 ( 1.309 0.000 0.853) 1.563 2.513 ( 0.880 0.000 -3.396) 3.508 2.524 ( -1.057 0.000 3.932) 4.072 2.534 ( 0.231 0.000 -0.263) 0.350 2.602 ( 2.231 0.000 0.435) 2.273 2.622 ( 0.547 0.000 -0.689) 0.880 2.623 ( -0.556 0.000 -1.913) 1.992 2.658 ( -1.845 0.000 -0.816) 2.017 2.670 ( -1.641 0.000 0.455) 1.703 2.692 ( -0.183 0.000 -2.454) 2.461 2.721 ( 0.328 0.000 3.620) 3.634 2.774 ( 0.517 0.000 4.624) 4.652 2.786 ( 2.586 0.000 0.570) 2.648 2.871 ( 1.679 0.000 -0.099) 1.682 2.900 ( 1.321 0.000 0.035) 1.321 2.905 ( 2.938 0.000 2.227) 3.686 2.931 ( -0.549 0.000 -0.711) 0.898 2.935 ( -2.186 0.000 0.806) 2.330 2.951 ( 2.394 0.000 -2.445) 3.422 2.991 ( -0.585 0.000 -2.845) 2.905 3.067 ( 1.611 0.000 0.263) 1.632 3.067 ( 0.953 0.000 -2.307) 2.496 3.090 ( 1.147 0.000 1.698) 2.049 3.096 ( 3.019 0.000 -0.616) 3.082 3.135 ( 2.584 0.000 2.075) 3.314 3.146 ( 1.012 0.000 1.061) 1.467 3.179 ( -0.738 0.000 0.281) 0.790 3.198 ( 0.770 0.000 0.824) 1.128 3.214 ( 0.064 0.000 -0.130) 0.145 3.230 ( -1.009 0.000 -0.617) 1.183 3.254 ( -3.917 0.000 0.497) 3.949 3.294 ( -0.226 0.000 0.034) 0.229 3.330 ( -1.218 0.000 -0.806) 1.461 3.361 ( -1.054 0.000 1.621) 1.934 3.377 ( 1.087 0.000 -0.735) 1.312 3.395 ( 2.102 0.000 -0.162) 2.108 3.408 ( -0.444 0.000 2.339) 2.381 3.425 ( 0.449 0.000 -1.040) 1.132 3.472 ( 3.172 0.000 -0.714) 3.251 3.492 ( 2.998 0.000 -0.374) 3.022 3.531 ( -2.437 0.000 2.353) 3.387 3.560 ( 1.087 0.000 -1.278) 1.678 3.596 ( -1.936 0.000 -1.454) 2.421 3.610 ( -1.258 0.000 1.420) 1.898 3.626 ( -0.657 0.000 -1.489) 1.628 3.644 ( 0.140 0.000 1.716) 1.721 3.678 ( -0.427 0.000 1.586) 1.643 3.689 ( -0.813 0.000 -1.747) 1.927 3.703 ( -0.289 0.000 -1.298) 1.330 3.725 ( -2.380 0.000 3.392) 4.144 3.763 ( 0.318 0.000 -1.239) 1.279 3.777 ( -0.603 0.000 1.360) 1.488 3.812 ( -1.355 0.000 0.576) 1.472 3.878 ( 1.453 0.000 -2.754) 3.114 3.947 ( 0.304 0.000 0.312) 0.436 3.959 ( 0.078 0.000 -1.092) 1.095 4.057 ( -1.113 0.000 -3.138) 3.330 4.065 ( -0.330 0.000 -0.349) 0.480 4.072 ( -1.495 0.000 1.737) 2.291 4.078 ( -1.635 0.000 -0.694) 1.776 4.142 ( 0.306 0.000 0.577) 0.653 4.165 ( 0.152 0.000 0.544) 0.565 4.191 ( 0.312 0.000 0.934) 0.985 4.200 ( 0.054 0.000 1.230) 1.231 4.233 ( 2.982 0.000 -1.134) 3.191 4.273 ( 1.549 0.000 -0.268) 1.572 4.333 ( -0.057 0.000 -0.817) 0.819 4.386 ( -0.529 0.000 0.976) 1.111 4.394 ( -1.551 0.000 -0.956) 1.822 4.414 ( -0.555 0.000 1.023) 1.164 4.488 ( -2.204 0.000 0.960) 2.404 4.497 ( -1.264 0.000 -1.753) 2.161 4.590 ( -0.168 0.000 1.471) 1.481 4.592 ( 1.046 0.000 -1.038) 1.474 4.732 ( -0.793 0.000 -1.197) 1.436 4.735 ( -3.125 0.000 1.297) 3.383 4.790 ( 0.328 0.000 -0.614) 0.696 4.815 ( -1.439 0.000 1.512) 2.088 4.855 ( -0.267 0.000 0.252) 0.367 4.862 ( -0.025 0.000 1.136) 1.137 4.884 ( -0.779 0.000 -0.476) 0.913 4.891 ( 0.155 0.000 0.287) 0.326 4.922 ( -1.179 0.000 -1.051) 1.580 4.946 ( -0.370 0.000 -0.773) 0.857 5.135 ( -1.917 0.000 1.452) 2.405 5.149 ( -0.139 0.000 -2.693) 2.697 5.165 ( -0.112 0.000 -0.443) 0.457 5.172 ( -0.689 0.000 0.431) 0.812 5.235 ( 1.157 0.000 -0.333) 1.204 5.246 ( 0.027 0.000 1.636) 1.636 6.239 ( -0.873 0.000 -0.156) 0.887 6.242 ( -0.886 0.000 0.033) 0.887 6.275 ( 0.791 0.000 0.142) 0.803 6.285 ( 0.815 0.000 -0.222) 0.845 6.491 ( -0.679 0.000 0.125) 0.690 6.500 ( -0.362 0.000 -0.142) 0.389 8.411 ( 0.189 0.000 1.503) 1.515 8.426 ( 1.196 0.000 0.358) 1.248 8.448 ( 0.838 0.000 -1.427) 1.655 8.456 ( 1.127 0.000 0.434) 1.208 8.587 ( -0.001 0.000 1.109) 1.109 8.614 ( 0.702 0.000 -0.883) 1.128 12.384 ( 0.183 0.000 0.112) 0.215 12.386 ( 0.193 0.000 0.224) 0.296 12.528 ( -0.331 0.000 0.447) 0.556 12.530 ( 0.152 0.000 -0.542) 0.563 12.824 ( 0.021 0.000 -0.735) 0.735 12.833 ( -0.469 0.000 0.599) 0.761 12.899 ( -0.656 0.000 -1.696) 1.819 12.902 ( -1.267 0.000 1.536) 1.991 12.923 ( 0.165 0.000 -2.097) 2.103 12.938 ( -0.762 0.000 0.245) 0.801 12.986 ( 0.955 0.000 0.871) 1.293 12.988 ( 0.851 0.000 -0.186) 0.871 13.214 ( -1.359 0.000 0.377) 1.411 13.230 ( -1.030 0.000 -0.296) 1.072 13.278 ( -0.277 0.000 -0.418) 0.501 13.298 ( -0.118 0.000 0.153) 0.193 13.484 ( -0.682 0.000 1.598) 1.738 13.484 ( 0.805 0.000 -1.528) 1.727 13.615 ( -1.497 0.000 0.369) 1.542 13.622 ( -1.069 0.000 -0.826) 1.351 13.743 ( -0.161 0.000 -0.692) 0.710 13.744 ( -0.449 0.000 0.373) 0.583 13.990 ( -2.635 0.000 3.742) 4.576 14.098 ( -3.868 0.000 -2.509) 4.611 14.425 ( 0.149 0.000 -0.614) 0.631 14.436 ( -0.152 0.000 0.598) 0.617 14.749 ( -0.622 0.000 0.870) 1.069 14.760 ( 0.585 0.000 -0.973) 1.135 14.946 ( 4.380 0.000 -2.920) 5.264 14.950 ( 2.843 0.000 5.566) 6.250 ======================= Grid point 38 (15/24) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 4.949 0.000 -6.163) 7.904 0.423 ( 2.510 0.000 -6.263) 6.747 0.557 ( -3.739 0.000 6.823) 7.780 0.559 ( 1.293 0.000 0.752) 1.495 0.643 ( 3.438 0.000 3.846) 5.159 0.720 ( 0.352 0.000 -5.909) 5.920 0.990 ( 0.900 0.000 -0.607) 1.085 1.017 ( -2.350 0.000 3.613) 4.310 1.085 ( 1.654 0.000 -2.665) 3.137 1.101 ( -0.114 0.000 -0.425) 0.440 1.301 ( -4.163 0.000 8.822) 9.755 1.315 ( 1.683 0.000 -6.947) 7.148 1.338 ( 2.660 0.000 -1.571) 3.089 1.397 ( 0.307 0.000 1.297) 1.333 1.413 ( -1.116 0.000 -0.728) 1.333 1.453 ( 0.455 0.000 0.602) 0.755 1.505 ( -2.594 0.000 0.455) 2.634 1.525 ( -2.354 0.000 -0.343) 2.379 1.569 ( 1.387 0.000 2.212) 2.611 1.599 ( -0.608 0.000 0.185) 0.635 1.637 ( 1.966 0.000 -0.354) 1.998 1.678 ( -2.243 0.000 -0.370) 2.273 1.721 ( 1.231 0.000 -0.017) 1.231 1.723 ( 0.633 0.000 1.713) 1.826 1.750 ( -1.341 0.000 0.709) 1.517 1.765 ( -0.861 0.000 -0.641) 1.074 1.833 ( -0.264 0.000 0.511) 0.575 1.841 ( -0.531 0.000 -1.130) 1.249 1.909 ( 0.205 0.000 3.937) 3.942 1.951 ( -0.625 0.000 -3.302) 3.361 1.983 ( 2.465 0.000 -3.842) 4.564 1.988 ( -0.466 0.000 2.710) 2.750 2.059 ( 0.559 0.000 2.537) 2.598 2.073 ( 1.052 0.000 -1.813) 2.096 2.096 ( 3.490 0.000 -5.600) 6.598 2.121 ( -2.338 0.000 3.816) 4.475 2.156 ( -0.202 0.000 -0.230) 0.306 2.166 ( -1.392 0.000 0.284) 1.421 2.223 ( 0.334 0.000 -0.714) 0.788 2.232 ( 2.987 0.000 -1.779) 3.477 2.243 ( -2.083 0.000 0.453) 2.132 2.284 ( -3.000 0.000 0.630) 3.065 2.388 ( 1.879 0.000 -0.393) 1.919 2.389 ( 3.873 0.000 -0.383) 3.892 2.406 ( -0.396 0.000 0.370) 0.542 2.426 ( 0.563 0.000 -0.806) 0.983 2.440 ( -1.235 0.000 2.139) 2.470 2.459 ( -2.139 0.000 -0.965) 2.347 2.515 ( 1.773 0.000 -1.455) 2.293 2.515 ( 1.928 0.000 -1.890) 2.700 2.533 ( -2.131 0.000 3.752) 4.315 2.541 ( -0.717 0.000 1.287) 1.473 2.577 ( -0.890 0.000 -0.347) 0.955 2.580 ( -1.873 0.000 -0.971) 2.110 2.632 ( 1.664 0.000 -2.855) 3.305 2.651 ( -1.384 0.000 0.451) 1.456 2.695 ( 3.180 0.000 1.816) 3.662 2.720 ( 2.246 0.000 0.839) 2.398 2.752 ( -0.218 0.000 1.838) 1.851 2.789 ( -1.485 0.000 -1.857) 2.378 2.837 ( 0.837 0.000 3.285) 3.390 2.871 ( 0.819 0.000 -4.325) 4.402 2.888 ( -1.168 0.000 3.018) 3.236 2.906 ( -0.938 0.000 -1.265) 1.575 2.941 ( 1.546 0.000 0.809) 1.745 2.969 ( 0.807 0.000 -1.288) 1.520 2.989 ( 2.599 0.000 1.499) 3.001 3.010 ( 1.762 0.000 1.970) 2.643 3.053 ( 0.429 0.000 -3.556) 3.582 3.060 ( -1.064 0.000 -0.243) 1.091 3.122 ( 0.820 0.000 -0.338) 0.887 3.127 ( 0.792 0.000 -0.179) 0.812 3.165 ( -1.856 0.000 1.406) 2.329 3.165 ( -1.511 0.000 -1.772) 2.328 3.179 ( 0.895 0.000 -0.452) 1.003 3.184 ( -1.333 0.000 1.624) 2.101 3.192 ( 0.827 0.000 -0.925) 1.241 3.208 ( -1.067 0.000 -0.366) 1.128 3.255 ( 2.268 0.000 3.517) 4.185 3.305 ( 0.954 0.000 -1.171) 1.510 3.323 ( 0.124 0.000 -1.041) 1.049 3.341 ( -1.717 0.000 0.394) 1.762 3.399 ( 1.321 0.000 0.896) 1.597 3.421 ( 0.997 0.000 -1.042) 1.442 3.424 ( -0.430 0.000 0.968) 1.059 3.430 ( 1.150 0.000 -0.640) 1.316 3.506 ( -1.817 0.000 2.567) 3.145 3.512 ( -0.583 0.000 -0.545) 0.798 3.514 ( 1.808 0.000 -1.296) 2.225 3.540 ( -1.942 0.000 -0.131) 1.947 3.580 ( 0.956 0.000 0.357) 1.020 3.599 ( -0.861 0.000 0.388) 0.944 3.616 ( 0.909 0.000 -0.664) 1.125 3.640 ( -0.696 0.000 -1.871) 1.996 3.680 ( 1.034 0.000 0.331) 1.086 3.686 ( -0.364 0.000 1.268) 1.320 3.699 ( 0.459 0.000 -0.790) 0.914 3.714 ( -1.753 0.000 2.473) 3.031 3.779 ( 1.847 0.000 0.838) 2.029 3.780 ( -0.369 0.000 1.769) 1.807 3.795 ( -0.485 0.000 -0.715) 0.864 3.842 ( -1.760 0.000 -3.421) 3.847 3.969 ( 1.214 0.000 0.434) 1.289 3.975 ( 1.538 0.000 -0.670) 1.677 4.029 ( 0.170 0.000 0.344) 0.384 4.030 ( -2.755 0.000 1.466) 3.121 4.036 ( -2.105 0.000 -0.792) 2.249 4.051 ( -0.328 0.000 -2.040) 2.066 4.154 ( 0.705 0.000 -0.326) 0.777 4.163 ( -0.622 0.000 0.638) 0.891 4.208 ( 0.502 0.000 3.287) 3.325 4.254 ( -0.670 0.000 -3.792) 3.851 4.257 ( 2.601 0.000 2.084) 3.333 4.295 ( 3.912 0.000 -2.278) 4.527 4.327 ( -1.532 0.000 -0.345) 1.570 4.362 ( -2.467 0.000 0.649) 2.551 4.384 ( 0.783 0.000 2.609) 2.724 4.416 ( -0.319 0.000 0.215) 0.385 4.448 ( -2.008 0.000 0.600) 2.096 4.456 ( -0.582 0.000 -2.785) 2.845 4.601 ( 0.055 0.000 1.050) 1.052 4.603 ( 0.659 0.000 -0.664) 0.936 4.697 ( -1.537 0.000 1.207) 1.954 4.702 ( -0.776 0.000 -1.394) 1.596 4.791 ( 0.763 0.000 -1.481) 1.666 4.800 ( -1.730 0.000 2.172) 2.776 4.843 ( -0.647 0.000 0.155) 0.665 4.847 ( -0.342 0.000 -0.537) 0.637 4.895 ( -0.116 0.000 0.834) 0.842 4.897 ( 0.702 0.000 0.780) 1.050 4.906 ( 0.043 0.000 -0.388) 0.390 4.927 ( -0.567 0.000 -1.470) 1.575 5.124 ( -1.084 0.000 2.595) 2.812 5.131 ( 0.647 0.000 -2.930) 3.001 5.160 ( -0.138 0.000 -0.016) 0.139 5.162 ( -0.367 0.000 -0.100) 0.380 5.248 ( 0.637 0.000 -0.535) 0.832 5.251 ( -0.357 0.000 0.896) 0.965 6.227 ( -0.265 0.000 -0.096) 0.282 6.228 ( -0.488 0.000 0.081) 0.495 6.289 ( 0.299 0.000 0.387) 0.489 6.293 ( 0.264 0.000 -0.381) 0.464 6.483 ( -0.293 0.000 0.458) 0.543 6.489 ( -0.368 0.000 -0.471) 0.597 8.426 ( -0.064 0.000 1.864) 1.865 8.440 ( 0.267 0.000 -1.670) 1.692 8.452 ( 0.798 0.000 0.185) 0.819 8.466 ( -0.164 0.000 -0.294) 0.337 8.605 ( 0.235 0.000 1.549) 1.567 8.615 ( 0.454 0.000 -1.395) 1.467 12.389 ( 0.165 0.000 0.166) 0.234 12.391 ( 0.072 0.000 0.052) 0.089 12.527 ( -0.257 0.000 0.531) 0.590 12.528 ( 0.138 0.000 -0.597) 0.613 12.822 ( 0.300 0.000 -0.501) 0.584 12.827 ( -0.469 0.000 0.297) 0.555 12.884 ( 0.477 0.000 -1.324) 1.407 12.890 ( -1.170 0.000 1.254) 1.715 12.915 ( 0.573 0.000 -1.274) 1.397 12.923 ( -0.837 0.000 0.241) 0.871 13.003 ( 0.502 0.000 0.309) 0.589 13.006 ( 0.253 0.000 0.416) 0.487 13.203 ( -0.423 0.000 0.931) 1.023 13.211 ( -0.287 0.000 -1.069) 1.107 13.278 ( 0.283 0.000 0.422) 0.508 13.291 ( -0.454 0.000 -0.423) 0.621 13.485 ( -0.697 0.000 1.696) 1.834 13.486 ( 0.716 0.000 -1.669) 1.816 13.601 ( -0.327 0.000 0.283) 0.433 13.604 ( -0.289 0.000 -0.410) 0.502 13.738 ( 0.096 0.000 -0.311) 0.326 13.740 ( -0.274 0.000 0.160) 0.317 13.995 ( -0.455 0.000 3.045) 3.079 14.023 ( -0.801 0.000 -3.346) 3.440 14.427 ( 0.379 0.000 -0.192) 0.425 14.433 ( -0.383 0.000 0.181) 0.423 14.750 ( -0.317 0.000 1.310) 1.348 14.757 ( 0.256 0.000 -1.448) 1.471 14.987 ( 2.638 0.000 -2.958) 3.963 14.998 ( -1.271 0.000 3.747) 3.957 ======================= Grid point 41 (16/24) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 4.792 10.075 -7.221) 13.290 0.487 ( -4.792 10.075 7.221) 13.290 0.532 ( 1.603 10.094 -8.327) 13.183 0.532 ( -1.603 10.094 8.327) 13.183 0.843 ( 8.153 11.608 -13.465) 19.558 0.843 ( -8.153 11.608 13.465) 19.558 1.033 ( 0.255 -0.118 -5.015) 5.022 1.033 ( -0.255 -0.118 5.015) 5.022 1.153 ( 0.209 -0.322 -6.911) 6.921 1.153 ( -0.209 -0.322 6.911) 6.921 1.231 ( 0.363 -1.820 -1.388) 2.318 1.231 ( -0.363 -1.820 1.388) 2.318 1.348 ( 1.054 0.004 -2.209) 2.447 1.348 ( -1.054 0.004 2.209) 2.447 1.434 ( -2.229 -2.939 -2.713) 4.579 1.434 ( 2.229 -2.939 2.713) 4.579 1.497 ( 1.176 -2.205 -3.554) 4.345 1.497 ( -1.176 -2.205 3.554) 4.345 1.562 ( -1.123 -2.407 -1.599) 3.101 1.562 ( 1.123 -2.407 1.599) 3.101 1.637 ( -0.463 -0.125 -1.247) 1.336 1.637 ( 0.463 -0.125 1.247) 1.336 1.771 ( 2.119 1.549 -2.554) 3.662 1.771 ( -2.119 1.549 2.554) 3.662 1.777 ( -0.365 -1.346 -2.673) 3.015 1.777 ( 0.365 -1.346 2.673) 3.015 1.846 ( 0.151 -0.556 -1.052) 1.200 1.846 ( -0.151 -0.556 1.052) 1.200 1.931 ( -3.814 -0.801 -0.814) 3.981 1.931 ( 3.814 -0.801 0.814) 3.981 1.949 ( 0.746 0.413 -1.134) 1.419 1.949 ( -0.746 0.413 1.134) 1.419 2.031 ( 2.478 -0.679 -1.529) 2.989 2.031 ( -2.478 -0.679 1.529) 2.989 2.062 ( -1.079 -0.119 -1.112) 1.554 2.062 ( 1.079 -0.119 1.112) 1.554 2.123 ( 1.023 -3.790 -1.105) 4.078 2.123 ( -1.023 -3.790 1.105) 4.078 2.180 ( 0.367 -3.880 -1.398) 4.140 2.180 ( -0.367 -3.880 1.398) 4.140 2.264 ( -1.654 -3.564 -0.848) 4.019 2.264 ( 1.654 -3.564 0.848) 4.019 2.345 ( -1.644 -0.979 -1.210) 2.264 2.345 ( 1.644 -0.979 1.210) 2.264 2.425 ( 0.744 0.468 -4.331) 4.419 2.425 ( -0.744 0.468 4.331) 4.419 2.449 ( -2.050 1.384 -1.542) 2.915 2.449 ( 2.050 1.384 1.542) 2.915 2.512 ( -1.631 1.002 -1.012) 2.166 2.512 ( 1.631 1.002 1.012) 2.166 2.559 ( -1.124 0.947 -1.258) 1.934 2.559 ( 1.124 0.947 1.258) 1.934 2.607 ( 1.237 -0.673 -1.380) 1.971 2.607 ( -1.237 -0.673 1.380) 1.971 2.628 ( -0.366 -1.332 -3.040) 3.339 2.628 ( 0.366 -1.332 3.040) 3.339 2.700 ( -2.927 0.499 -2.182) 3.685 2.700 ( 2.927 0.499 2.182) 3.685 2.746 ( -1.384 0.163 -0.825) 1.619 2.746 ( 1.384 0.163 0.825) 1.619 2.791 ( 0.700 1.836 -1.981) 2.791 2.791 ( -0.700 1.836 1.981) 2.791 2.882 ( 0.341 1.640 -1.052) 1.978 2.882 ( -0.341 1.640 1.052) 1.978 2.917 ( -1.367 -1.120 -1.173) 2.121 2.917 ( 1.367 -1.120 1.173) 2.121 3.000 ( 0.404 2.463 -1.015) 2.694 3.000 ( -0.404 2.463 1.015) 2.694 3.060 ( -0.067 0.265 -1.012) 1.049 3.060 ( 0.067 0.265 1.012) 1.049 3.078 ( 0.662 1.313 -1.903) 2.405 3.078 ( -0.662 1.313 1.903) 2.405 3.128 ( -0.397 1.138 -1.178) 1.685 3.128 ( 0.397 1.138 1.178) 1.685 3.215 ( -0.773 0.429 -1.536) 1.772 3.215 ( 0.773 0.429 1.536) 1.772 3.230 ( -0.198 1.152 -0.825) 1.430 3.230 ( 0.198 1.152 0.825) 1.430 3.290 ( 0.160 -0.492 -1.973) 2.039 3.290 ( -0.160 -0.492 1.973) 2.039 3.349 ( 1.588 -0.289 -2.766) 3.203 3.349 ( -1.588 -0.289 2.766) 3.203 3.393 ( 0.963 -1.799 -1.355) 2.449 3.393 ( -0.963 -1.799 1.355) 2.449 3.437 ( -3.394 0.499 0.533) 3.472 3.437 ( 3.394 0.499 -0.533) 3.472 3.472 ( -0.516 3.592 -1.442) 3.905 3.472 ( 0.516 3.592 1.442) 3.905 3.515 ( 0.344 -1.847 -0.671) 1.995 3.515 ( -0.344 -1.847 0.671) 1.995 3.585 ( 0.229 -1.346 -1.071) 1.735 3.585 ( -0.229 -1.346 1.071) 1.735 3.629 ( 1.493 -1.582 -1.807) 2.828 3.629 ( -1.493 -1.582 1.807) 2.828 3.704 ( -0.955 -0.011 -0.485) 1.071 3.704 ( 0.955 -0.011 0.485) 1.071 3.733 ( 0.664 0.274 -2.718) 2.811 3.733 ( -0.664 0.274 2.718) 2.811 3.787 ( -0.277 0.404 -0.612) 0.784 3.787 ( 0.277 0.404 0.612) 0.784 3.854 ( 0.290 0.761 -0.631) 1.030 3.854 ( -0.290 0.761 0.631) 1.030 3.960 ( -0.125 0.199 -1.632) 1.649 3.960 ( 0.125 0.199 1.632) 1.649 4.070 ( 1.264 0.139 -1.913) 2.297 4.070 ( -1.264 0.139 1.913) 2.297 4.106 ( 0.371 0.875 -3.363) 3.495 4.106 ( -0.371 0.875 3.363) 3.495 4.170 ( 0.245 0.922 -2.759) 2.920 4.170 ( -0.245 0.922 2.759) 2.920 4.200 ( -1.166 1.195 -0.435) 1.725 4.200 ( 1.166 1.195 0.435) 1.725 4.245 ( -0.373 1.657 -1.428) 2.219 4.245 ( 0.373 1.657 1.428) 2.219 4.363 ( -0.148 -0.140 -1.678) 1.691 4.363 ( 0.148 -0.140 1.678) 1.691 4.409 ( -0.739 -0.258 -1.320) 1.535 4.409 ( 0.739 -0.258 1.320) 1.535 4.493 ( 0.364 -0.965 -1.862) 2.128 4.493 ( -0.364 -0.965 1.862) 2.128 4.604 ( 0.462 1.169 -1.592) 2.028 4.604 ( -0.462 1.169 1.592) 2.028 4.713 ( 0.312 -3.217 -1.432) 3.535 4.713 ( -0.312 -3.217 1.432) 3.535 4.797 ( 1.002 -1.338 -0.479) 1.739 4.797 ( -1.002 -1.338 0.479) 1.739 4.854 ( 0.430 0.032 -0.791) 0.901 4.854 ( -0.430 0.032 0.791) 0.901 4.881 ( -0.313 -0.452 -0.279) 0.616 4.881 ( 0.313 -0.452 0.279) 0.616 4.923 ( -1.005 -1.240 -0.855) 1.810 4.923 ( 1.005 -1.240 0.855) 1.810 5.112 ( 0.474 -1.761 -0.514) 1.895 5.112 ( -0.474 -1.761 0.514) 1.895 5.194 ( 0.842 -0.294 -1.214) 1.506 5.194 ( -0.842 -0.294 1.214) 1.506 5.263 ( -1.098 1.661 -1.428) 2.450 5.263 ( 1.098 1.661 1.428) 2.450 6.268 ( -0.866 0.454 -0.143) 0.988 6.268 ( 0.866 0.454 0.143) 0.988 6.280 ( 0.786 1.021 -0.975) 1.616 6.280 ( -0.786 1.021 0.975) 1.616 6.505 ( -0.225 0.312 -0.067) 0.390 6.505 ( 0.225 0.312 0.067) 0.390 8.417 ( -0.591 1.253 -0.617) 1.516 8.417 ( 0.591 1.253 0.617) 1.516 8.482 ( -0.221 2.276 -1.773) 2.894 8.482 ( 0.221 2.276 1.773) 2.894 8.599 ( -0.469 0.200 -0.005) 0.510 8.599 ( 0.469 0.200 0.005) 0.510 12.406 ( 0.101 2.043 -0.442) 2.093 12.406 ( -0.101 2.043 0.442) 2.093 12.557 ( 0.225 1.389 -1.835) 2.313 12.557 ( -0.225 1.389 1.835) 2.313 12.850 ( -0.047 1.600 -0.450) 1.662 12.850 ( 0.047 1.600 0.450) 1.662 12.898 ( 0.703 -0.905 -1.183) 1.647 12.898 ( -0.703 -0.905 1.183) 1.647 12.926 ( 0.554 -0.738 -1.769) 1.996 12.926 ( -0.554 -0.738 1.769) 1.996 12.989 ( 0.589 0.707 -0.544) 1.069 12.989 ( -0.589 0.707 0.544) 1.069 13.206 ( -0.026 -2.063 -1.337) 2.458 13.206 ( 0.026 -2.063 1.337) 2.458 13.280 ( -0.391 -0.936 -1.020) 1.439 13.280 ( 0.391 -0.936 1.020) 1.439 13.517 ( 0.708 2.635 -1.547) 3.136 13.517 ( -0.708 2.635 1.547) 3.136 13.635 ( 0.142 -0.121 -0.829) 0.849 13.635 ( -0.142 -0.121 0.829) 0.849 13.760 ( 0.196 1.033 -0.634) 1.228 13.760 ( -0.196 1.033 0.634) 1.228 13.983 ( 3.649 -5.622 -2.627) 7.199 13.983 ( -3.649 -5.622 2.627) 7.199 14.439 ( 0.012 0.695 -0.680) 0.972 14.439 ( -0.012 0.695 0.680) 0.972 14.772 ( 0.898 1.046 -1.423) 1.981 14.772 ( -0.898 1.046 1.423) 1.981 14.873 ( -0.765 -0.629 0.145) 1.000 14.873 ( 0.765 -0.629 -0.145) 1.000 ======================= Grid point 43 (17/24) ======================= q-point: ( 0.20 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( -2.697 8.096 1.678) 8.697 0.506 ( 4.511 7.917 -8.917) 12.749 0.523 ( 4.707 4.584 -7.301) 9.822 0.623 ( 2.063 10.656 7.223) 13.038 0.784 ( -7.748 10.339 9.519) 16.048 0.865 ( 3.364 10.298 -9.997) 14.741 0.972 ( -3.344 0.391 -1.840) 3.837 1.073 ( 1.438 -1.623 0.054) 2.169 1.094 ( 1.261 1.665 -4.162) 4.656 1.151 ( -5.242 2.000 5.546) 7.889 1.233 ( 1.860 -5.083 -1.285) 5.563 1.282 ( -0.394 -1.405 5.525) 5.714 1.344 ( -0.334 0.606 -1.708) 1.843 1.356 ( 0.114 -1.867 1.176) 2.210 1.426 ( 3.725 -1.661 -0.587) 4.120 1.450 ( -1.742 1.114 0.662) 2.171 1.453 ( -0.611 -3.430 -0.864) 3.590 1.525 ( -1.847 -3.668 -1.563) 4.394 1.566 ( 4.102 -2.104 0.622) 4.652 1.603 ( -2.820 -0.992 3.832) 4.860 1.625 ( 0.535 -2.806 1.993) 3.483 1.666 ( -0.899 0.233 1.030) 1.387 1.685 ( -1.805 -0.231 -2.014) 2.715 1.751 ( -1.799 0.115 0.898) 2.014 1.758 ( -0.388 1.467 0.943) 1.787 1.787 ( -1.172 -0.479 -1.514) 1.974 1.832 ( -0.676 -0.913 0.076) 1.139 1.858 ( -0.972 0.473 -1.848) 2.141 1.881 ( 0.521 -2.247 2.382) 3.315 1.911 ( -0.688 -0.019 -0.703) 0.984 1.973 ( 0.186 -0.983 -0.788) 1.274 1.994 ( 0.193 -0.215 -0.981) 1.022 2.014 ( -0.055 -0.478 2.685) 2.728 2.040 ( 0.427 -0.717 -0.181) 0.854 2.063 ( 0.536 -3.044 -4.360) 5.344 2.082 ( 0.367 -5.394 0.427) 5.424 2.115 ( 1.072 -0.440 0.094) 1.162 2.132 ( 1.311 -2.520 -1.933) 3.436 2.172 ( -0.225 -2.322 -0.175) 2.339 2.221 ( 2.954 -0.409 2.430) 3.847 2.241 ( 0.369 -2.520 0.036) 2.547 2.318 ( 2.525 -1.355 -2.209) 3.618 2.344 ( 0.861 -1.690 1.153) 2.220 2.387 ( -0.430 -0.803 1.312) 1.597 2.396 ( 0.780 -0.228 -2.844) 2.957 2.413 ( -0.715 2.039 0.981) 2.373 2.442 ( 1.076 -0.557 -2.050) 2.381 2.474 ( -0.039 0.255 0.265) 0.370 2.500 ( -0.928 1.213 0.827) 1.737 2.526 ( -0.239 0.092 -1.153) 1.181 2.545 ( -1.184 1.819 2.185) 3.080 2.566 ( -0.254 3.107 -0.032) 3.117 2.581 ( 0.120 -0.985 -0.567) 1.143 2.618 ( 1.866 -1.750 0.557) 2.618 2.626 ( 1.149 0.775 -0.176) 1.397 2.654 ( 0.049 -0.573 0.251) 0.627 2.665 ( 0.781 0.906 0.066) 1.198 2.701 ( -1.612 0.456 -0.825) 1.867 2.774 ( 0.010 2.906 0.949) 3.057 2.801 ( 0.037 1.829 2.215) 2.873 2.812 ( 3.529 2.252 1.707) 4.521 2.826 ( 4.074 -3.666 -1.718) 5.744 2.882 ( -0.551 -0.328 -0.882) 1.090 2.893 ( 0.806 -0.280 1.096) 1.389 2.921 ( 2.307 0.260 0.470) 2.369 2.953 ( 1.081 0.476 -0.293) 1.217 2.975 ( -1.023 2.030 -0.499) 2.327 3.002 ( 1.502 3.268 -1.790) 4.017 3.048 ( -0.022 0.598 -0.044) 0.600 3.068 ( 0.747 0.253 -2.091) 2.234 3.105 ( 1.377 0.160 1.206) 1.837 3.108 ( 2.577 0.271 -1.634) 3.063 3.133 ( 1.762 -0.356 0.639) 1.908 3.151 ( 0.875 0.821 0.661) 1.370 3.182 ( -1.272 -0.532 -0.132) 1.385 3.211 ( -0.631 0.232 -0.214) 0.706 3.225 ( -1.925 1.264 1.804) 2.925 3.236 ( -0.826 1.102 0.597) 1.501 3.270 ( -0.757 1.849 0.037) 1.999 3.304 ( 0.189 -0.243 1.230) 1.268 3.329 ( -1.531 -0.010 0.743) 1.701 3.356 ( 0.897 -1.361 -1.142) 1.991 3.379 ( -1.066 -0.255 0.190) 1.113 3.397 ( 0.060 -0.344 1.437) 1.479 3.411 ( 0.672 -0.218 -1.041) 1.259 3.456 ( -0.965 1.683 -0.043) 1.941 3.470 ( 0.574 0.342 -0.604) 0.901 3.511 ( -0.160 -0.759 -0.157) 0.792 3.513 ( 1.235 -1.443 -0.997) 2.145 3.535 ( 2.135 0.202 1.370) 2.545 3.574 ( -0.147 -1.190 0.079) 1.202 3.589 ( -0.790 -1.673 0.475) 1.910 3.617 ( -0.438 0.124 1.347) 1.422 3.639 ( 0.797 -1.684 -1.097) 2.162 3.682 ( -0.974 0.087 0.767) 1.242 3.701 ( -1.404 0.739 -1.290) 2.044 3.714 ( -0.768 0.573 0.310) 1.007 3.737 ( -1.077 0.305 1.918) 2.221 3.777 ( 0.100 0.881 -0.636) 1.091 3.790 ( -0.659 0.602 1.216) 1.508 3.820 ( -1.200 0.388 -1.212) 1.749 3.873 ( 0.302 -0.283 -1.567) 1.620 3.949 ( 0.775 0.368 -0.132) 0.868 3.971 ( -0.082 0.777 0.056) 0.783 4.040 ( -2.216 -1.227 1.014) 2.728 4.068 ( -0.157 0.493 -2.855) 2.901 4.088 ( -1.072 1.562 0.282) 1.915 4.116 ( -0.618 2.541 -1.067) 2.824 4.161 ( 1.152 0.238 0.299) 1.214 4.173 ( -0.703 1.652 0.760) 1.950 4.186 ( 0.150 0.009 0.993) 1.005 4.219 ( -0.032 2.306 0.662) 2.399 4.251 ( 2.239 1.500 -1.100) 2.911 4.277 ( 1.545 0.175 0.416) 1.609 4.341 ( -0.479 0.604 -0.985) 1.250 4.370 ( -0.677 -0.800 0.265) 1.081 4.380 ( -1.195 -0.477 0.167) 1.297 4.425 ( 0.061 0.538 0.501) 0.738 4.467 ( -1.156 -1.005 -0.983) 1.820 4.496 ( -0.937 0.038 0.211) 0.961 4.597 ( 0.005 0.457 -0.045) 0.459 4.613 ( 0.151 1.194 0.310) 1.243 4.700 ( -0.546 -2.621 -0.516) 2.726 4.713 ( -1.649 -2.634 0.825) 3.215 4.771 ( -0.766 -1.502 -0.020) 1.686 4.792 ( -1.046 -1.809 0.071) 2.091 4.852 ( -0.548 -0.344 0.651) 0.918 4.864 ( 0.940 -0.245 0.173) 0.986 4.873 ( -0.361 -0.663 -0.112) 0.764 4.882 ( -1.466 -0.501 -1.187) 1.952 4.895 ( 0.362 -0.707 -0.112) 0.802 4.933 ( -0.170 -1.036 -0.103) 1.055 5.098 ( -0.683 -1.458 0.451) 1.672 5.121 ( 0.466 -1.601 -1.087) 1.990 5.181 ( -0.755 0.238 0.701) 1.057 5.195 ( -0.985 -0.271 -0.443) 1.114 5.236 ( -0.086 1.224 0.085) 1.230 5.278 ( -0.735 1.089 0.654) 1.468 6.250 ( -0.743 0.877 -0.127) 1.157 6.263 ( -1.150 1.087 0.311) 1.613 6.285 ( 0.386 0.518 -0.285) 0.706 6.287 ( 0.491 0.280 0.242) 0.615 6.495 ( -0.668 0.333 0.082) 0.750 6.503 ( -0.428 0.219 -0.095) 0.490 8.416 ( 0.530 0.923 0.469) 1.163 8.442 ( 1.087 1.029 0.344) 1.536 8.464 ( -0.069 1.878 -0.550) 1.958 8.500 ( -0.184 1.755 0.296) 1.789 8.592 ( 0.041 0.436 1.015) 1.106 8.614 ( 0.826 0.049 -0.788) 1.143 12.406 ( 0.235 1.830 -0.089) 1.847 12.411 ( 0.145 2.232 0.270) 2.253 12.544 ( -0.174 0.845 -0.900) 1.247 12.557 ( -1.172 1.575 1.364) 2.390 12.841 ( -0.294 1.406 -0.403) 1.492 12.848 ( -0.546 1.248 0.340) 1.404 12.895 ( -0.458 -0.705 0.328) 0.903 12.900 ( 0.305 0.442 -0.878) 1.030 12.917 ( -0.024 -0.512 -1.066) 1.183 12.925 ( -0.634 -0.808 0.478) 1.133 12.990 ( 0.331 0.385 0.441) 0.672 12.997 ( 0.520 0.402 -0.169) 0.678 13.192 ( -0.332 -1.455 -0.294) 1.521 13.220 ( 0.105 -0.983 1.119) 1.493 13.257 ( -0.735 -1.311 -1.057) 1.837 13.286 ( -0.291 -0.958 0.233) 1.028 13.515 ( -0.509 2.491 0.923) 2.705 13.518 ( 0.404 2.571 -0.899) 2.754 13.617 ( -0.804 0.390 -0.114) 0.901 13.630 ( -0.796 0.541 -0.096) 0.968 13.755 ( 0.028 1.243 -0.482) 1.334 13.761 ( -0.174 1.246 0.178) 1.270 13.953 ( -1.399 -2.963 2.706) 4.249 14.002 ( 0.381 -6.024 -2.866) 6.682 14.433 ( 0.033 0.713 -0.462) 0.850 14.442 ( -0.168 0.566 0.453) 0.744 14.759 ( -0.810 0.923 0.861) 1.500 14.772 ( 0.281 0.946 -1.049) 1.440 14.904 ( 2.746 -2.170 1.078) 3.662 14.932 ( 3.271 -1.916 -0.259) 3.800 ======================= Grid point 44 (18/24) ======================= q-point: ( 0.40 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 3.817 4.584 -3.267) 6.801 0.487 ( -0.876 6.013 -1.539) 6.269 0.607 ( 6.690 3.594 -4.566) 8.861 0.671 ( -3.373 5.404 5.590) 8.475 0.744 ( -1.393 9.776 4.243) 10.747 0.809 ( -1.891 6.927 -5.468) 9.025 0.922 ( 0.948 -0.280 0.267) 1.024 1.008 ( -6.311 0.724 0.865) 6.411 1.121 ( 3.443 1.368 -0.639) 3.760 1.154 ( 1.570 0.995 -1.884) 2.647 1.273 ( -4.216 -2.527 6.165) 7.885 1.291 ( -1.476 -1.944 -3.283) 4.091 1.304 ( 4.124 -4.410 -0.494) 6.058 1.355 ( -0.953 -3.586 0.349) 3.727 1.426 ( -0.906 -1.582 0.129) 1.827 1.451 ( -1.622 -1.066 -1.865) 2.692 1.464 ( 1.679 -0.873 2.383) 3.043 1.529 ( 1.040 -0.209 0.942) 1.418 1.566 ( -2.195 0.425 0.470) 2.284 1.596 ( -1.734 1.080 0.191) 2.052 1.632 ( 2.482 -0.487 1.646) 3.018 1.668 ( -0.466 -1.770 0.706) 1.961 1.687 ( 1.872 -2.363 -0.127) 3.017 1.723 ( -2.266 -2.302 0.100) 3.231 1.736 ( 0.398 -0.404 -1.645) 1.740 1.780 ( -0.670 0.614 -1.835) 2.047 1.837 ( 0.844 -0.386 1.663) 1.905 1.854 ( 1.290 1.046 -2.519) 3.018 1.897 ( -0.176 -2.388 2.419) 3.404 1.916 ( 0.219 -1.190 3.379) 3.589 1.946 ( -1.648 -0.973 -1.316) 2.322 1.968 ( -0.110 -0.553 -3.533) 3.578 2.023 ( 0.499 -2.936 -1.534) 3.350 2.031 ( 0.192 -3.194 -1.006) 3.354 2.060 ( 0.019 -2.412 2.361) 3.375 2.098 ( -2.183 -2.596 -0.087) 3.393 2.117 ( 1.904 -1.313 -0.829) 2.457 2.138 ( -0.422 -1.563 0.646) 1.743 2.194 ( 1.618 -1.035 1.150) 2.239 2.230 ( -1.574 -0.992 -0.040) 1.861 2.293 ( 2.625 2.769 -0.818) 3.902 2.347 ( -2.692 2.657 -0.792) 3.864 2.361 ( 3.325 -1.336 0.370) 3.603 2.367 ( 1.323 -0.947 -0.230) 1.643 2.394 ( 1.883 -1.881 -0.519) 2.712 2.421 ( -0.534 0.602 1.540) 1.737 2.440 ( -2.060 -0.502 -0.392) 2.157 2.464 ( -0.576 0.370 -1.813) 1.938 2.510 ( 0.466 0.769 0.086) 0.903 2.519 ( 0.755 0.233 0.803) 1.126 2.550 ( -0.379 0.907 0.410) 1.065 2.552 ( 0.385 1.066 -0.537) 1.254 2.603 ( -0.590 2.376 1.055) 2.666 2.611 ( 0.717 2.071 -0.150) 2.196 2.623 ( -0.746 -1.110 -0.468) 1.417 2.658 ( -1.743 1.249 -0.649) 2.240 2.696 ( 2.430 0.044 1.958) 3.120 2.713 ( 1.895 -0.534 -0.007) 1.968 2.788 ( 1.072 2.478 -1.119) 2.923 2.808 ( -1.774 2.120 0.901) 2.907 2.852 ( 0.605 0.139 0.925) 1.114 2.861 ( 0.687 -0.045 -1.611) 1.752 2.883 ( 0.907 -0.968 0.599) 1.455 2.903 ( -0.601 0.720 -0.570) 1.098 2.947 ( 0.323 0.450 1.385) 1.491 2.963 ( 1.222 -0.283 -2.070) 2.421 2.991 ( 2.843 1.198 -0.698) 3.163 3.025 ( -0.967 0.451 1.097) 1.531 3.059 ( 1.059 1.272 1.375) 2.152 3.073 ( 1.328 0.470 -1.666) 2.182 3.129 ( 0.502 -0.884 -0.316) 1.064 3.132 ( 0.370 -0.063 0.221) 0.435 3.155 ( -1.008 -0.133 0.688) 1.228 3.165 ( -1.088 0.867 -0.343) 1.433 3.168 ( 1.599 0.380 -1.077) 1.965 3.190 ( -0.568 0.706 -0.139) 0.916 3.216 ( -0.203 0.933 0.920) 1.326 3.219 ( -0.411 1.543 0.499) 1.673 3.279 ( 0.703 1.130 2.094) 2.481 3.308 ( 0.006 -0.442 -0.817) 0.929 3.332 ( 0.415 0.620 0.757) 1.063 3.357 ( -1.440 0.636 -1.061) 1.898 3.370 ( 1.180 -1.972 -0.001) 2.298 3.398 ( -1.370 -1.523 1.035) 2.295 3.417 ( 0.512 -0.045 -0.514) 0.727 3.426 ( -0.401 -0.062 -0.162) 0.437 3.476 ( -0.268 -0.255 0.604) 0.709 3.488 ( -0.530 -2.018 -2.087) 2.951 3.533 ( 1.708 -0.364 -0.961) 1.993 3.559 ( -1.982 -0.391 1.619) 2.589 3.591 ( 2.103 0.086 0.902) 2.290 3.600 ( 1.400 0.037 0.374) 1.450 3.620 ( -0.826 0.122 0.863) 1.201 3.635 ( -0.704 -0.174 -1.550) 1.711 3.667 ( 0.093 0.432 -0.201) 0.486 3.680 ( -0.533 -1.120 -0.180) 1.253 3.708 ( 0.223 0.610 0.642) 0.913 3.726 ( -1.365 0.306 1.029) 1.737 3.774 ( -0.850 0.959 1.620) 2.065 3.784 ( -0.009 -0.304 -2.299) 2.319 3.809 ( 1.465 0.879 0.430) 1.762 3.851 ( -1.436 0.341 -1.065) 1.820 3.954 ( 0.523 -1.015 -0.226) 1.164 3.975 ( -0.509 -0.631 -0.253) 0.850 4.015 ( -0.081 0.121 -0.008) 0.145 4.043 ( -1.734 0.860 -0.255) 1.952 4.064 ( -0.155 1.716 1.476) 2.268 4.092 ( -0.513 2.804 -2.322) 3.677 4.169 ( -0.384 1.217 1.934) 2.317 4.178 ( 0.109 1.944 -0.405) 1.989 4.210 ( 0.542 0.639 1.571) 1.780 4.231 ( 0.625 -0.799 -1.752) 2.024 4.285 ( 0.964 1.568 -0.117) 1.844 4.298 ( 3.094 0.401 -1.751) 3.577 4.333 ( -1.368 0.821 0.028) 1.596 4.351 ( -1.197 -0.504 0.640) 1.447 4.383 ( 0.691 -0.226 2.303) 2.415 4.419 ( -0.603 -0.156 -1.376) 1.510 4.446 ( -0.512 0.585 0.802) 1.117 4.464 ( -1.358 0.708 -1.140) 1.910 4.604 ( 0.497 0.059 0.297) 0.582 4.614 ( -0.155 0.611 -0.170) 0.653 4.680 ( -0.983 -1.714 0.111) 1.979 4.681 ( -1.150 -1.885 -0.029) 2.208 4.765 ( 0.392 -2.231 -1.085) 2.511 4.772 ( -1.365 -2.279 1.272) 2.946 4.843 ( -0.666 -0.106 0.615) 0.913 4.847 ( -0.375 -0.159 -0.819) 0.915 4.879 ( 0.645 -0.876 -0.130) 1.096 4.890 ( -0.325 -1.260 0.276) 1.330 4.896 ( 0.866 -0.167 0.797) 1.189 4.920 ( -0.530 -0.664 -1.013) 1.322 5.098 ( 0.028 -1.240 1.020) 1.606 5.112 ( -0.215 -1.256 -1.310) 1.828 5.173 ( -0.280 0.260 -0.128) 0.403 5.175 ( -0.697 0.101 0.397) 0.808 5.246 ( 0.787 0.322 -0.057) 0.853 5.262 ( -0.964 0.648 0.111) 1.167 6.240 ( -0.162 1.100 0.020) 1.112 6.245 ( -0.640 1.201 -0.012) 1.361 6.290 ( 0.191 0.052 0.162) 0.256 6.293 ( 0.112 0.021 -0.151) 0.189 6.486 ( -0.296 0.275 0.359) 0.540 6.491 ( -0.393 0.198 -0.363) 0.571 8.437 ( 0.506 0.993 1.604) 1.954 8.453 ( 0.414 1.177 -1.360) 1.846 8.467 ( 0.497 1.233 0.109) 1.334 8.484 ( -0.955 1.093 -0.395) 1.504 8.609 ( 0.239 0.357 1.417) 1.480 8.618 ( 0.445 0.257 -1.199) 1.304 12.412 ( 0.276 1.889 0.001) 1.909 12.414 ( -0.023 2.103 0.172) 2.110 12.538 ( 0.169 0.720 -0.392) 0.837 12.544 ( -0.780 1.159 0.436) 1.464 12.836 ( 0.082 1.101 -0.291) 1.142 12.839 ( -0.431 1.042 0.154) 1.138 12.890 ( -0.018 -0.067 0.016) 0.071 12.894 ( -0.126 0.803 -0.521) 0.966 12.912 ( 0.311 -0.222 -0.849) 0.931 12.915 ( -0.678 -0.211 0.623) 0.944 13.002 ( 0.307 -0.123 0.451) 0.559 13.005 ( 0.229 -0.116 -0.011) 0.256 13.193 ( 0.498 -0.618 0.315) 0.854 13.213 ( -0.992 0.055 -0.478) 1.102 13.256 ( 0.651 -1.738 0.713) 1.988 13.276 ( -0.621 -1.185 -0.587) 1.461 13.514 ( -0.411 2.365 1.025) 2.610 13.516 ( 0.320 2.412 -1.027) 2.641 13.609 ( -0.093 0.785 0.255) 0.831 13.615 ( -0.407 0.893 -0.313) 1.030 13.754 ( 0.218 1.417 -0.310) 1.466 13.757 ( -0.295 1.439 0.180) 1.480 13.961 ( -0.282 -2.852 2.283) 3.664 13.978 ( -0.015 -3.551 -2.449) 4.314 14.434 ( 0.278 0.592 -0.149) 0.671 14.439 ( -0.353 0.507 0.139) 0.633 14.759 ( -0.240 0.879 1.198) 1.505 14.766 ( 0.174 0.886 -1.323) 1.601 14.954 ( 1.631 -2.612 0.045) 3.080 14.967 ( 0.255 -2.512 0.378) 2.553 ======================= Grid point 47 (19/24) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 1.690 8.513 -8.119) 11.884 0.696 ( -1.690 8.513 8.119) 11.884 0.743 ( -1.362 8.616 -2.961) 9.212 0.743 ( 1.362 8.616 2.961) 9.212 0.983 ( 3.401 -4.540 -3.383) 6.604 0.983 ( -3.401 -4.540 3.383) 6.604 1.091 ( 2.029 7.880 -5.376) 9.753 1.091 ( -2.029 7.880 5.376) 9.753 1.149 ( -5.725 -0.333 -2.377) 6.207 1.149 ( 5.725 -0.333 2.377) 6.207 1.225 ( 2.335 3.408 -5.694) 7.035 1.225 ( -2.335 3.408 5.694) 7.035 1.335 ( 2.261 -0.927 -1.624) 2.934 1.335 ( -2.261 -0.927 1.624) 2.934 1.392 ( 0.133 -0.112 -2.497) 2.503 1.392 ( -0.133 -0.112 2.497) 2.503 1.466 ( 3.754 -1.139 -4.997) 6.354 1.466 ( -3.754 -1.139 4.997) 6.354 1.509 ( 2.155 -3.020 -1.287) 3.927 1.509 ( -2.155 -3.020 1.287) 3.927 1.614 ( 0.575 -1.173 -2.349) 2.688 1.614 ( -0.575 -1.173 2.349) 2.688 1.719 ( 1.358 -4.680 -2.716) 5.578 1.719 ( -1.358 -4.680 2.716) 5.578 1.749 ( -2.362 -2.779 -1.781) 4.059 1.749 ( 2.362 -2.779 1.781) 4.059 1.842 ( -3.409 -0.737 -0.031) 3.488 1.842 ( 3.409 -0.737 0.031) 3.488 1.921 ( 1.047 0.352 -1.259) 1.675 1.921 ( -1.047 0.352 1.259) 1.675 1.956 ( -1.398 -0.785 -1.984) 2.551 1.956 ( 1.398 -0.785 1.984) 2.551 2.006 ( 4.051 1.326 -3.230) 5.348 2.006 ( -4.051 1.326 3.230) 5.348 2.032 ( -1.510 -1.344 -2.075) 2.897 2.032 ( 1.510 -1.344 2.075) 2.897 2.106 ( -0.450 0.764 -1.185) 1.480 2.106 ( 0.450 0.764 1.185) 1.480 2.134 ( -1.250 -1.846 -2.348) 3.238 2.134 ( 1.250 -1.846 2.348) 3.238 2.236 ( 0.042 1.906 -1.884) 2.680 2.236 ( -0.042 1.906 1.884) 2.680 2.314 ( -1.831 -1.501 -2.430) 3.393 2.314 ( 1.831 -1.501 2.430) 3.393 2.404 ( 0.216 -1.326 -2.697) 3.013 2.404 ( -0.216 -1.326 2.697) 3.013 2.449 ( -2.004 -0.306 -0.969) 2.247 2.449 ( 2.004 -0.306 0.969) 2.247 2.528 ( -1.829 -0.097 -0.699) 1.961 2.528 ( 1.829 -0.097 0.699) 1.961 2.557 ( -0.649 -2.800 -0.803) 2.984 2.557 ( 0.649 -2.800 0.803) 2.984 2.605 ( 2.058 0.353 -0.740) 2.215 2.605 ( -2.058 0.353 0.740) 2.215 2.643 ( 1.360 2.900 -1.546) 3.557 2.643 ( -1.360 2.900 1.546) 3.557 2.709 ( -2.030 0.647 -1.577) 2.651 2.709 ( 2.030 0.647 1.577) 2.651 2.748 ( -2.188 0.293 -1.968) 2.957 2.748 ( 2.188 0.293 1.968) 2.957 2.838 ( 0.274 1.719 -1.086) 2.052 2.838 ( -0.274 1.719 1.086) 2.052 2.911 ( -0.040 0.926 -0.943) 1.322 2.911 ( 0.040 0.926 0.943) 1.322 2.925 ( -0.833 0.680 -0.361) 1.134 2.925 ( 0.833 0.680 0.361) 1.134 3.043 ( -0.578 0.776 -1.241) 1.574 3.043 ( 0.578 0.776 1.241) 1.574 3.073 ( -0.918 0.879 -0.918) 1.567 3.073 ( 0.918 0.879 0.918) 1.567 3.111 ( -0.592 2.291 -0.310) 2.387 3.111 ( 0.592 2.291 0.310) 2.387 3.160 ( -1.113 2.126 -2.826) 3.708 3.160 ( 1.113 2.126 2.826) 3.708 3.194 ( -0.934 -1.577 -1.952) 2.677 3.194 ( 0.934 -1.577 1.952) 2.677 3.257 ( 0.102 0.105 -0.787) 0.800 3.257 ( -0.102 0.105 0.787) 0.800 3.295 ( 0.648 0.281 -0.814) 1.078 3.295 ( -0.648 0.281 0.814) 1.078 3.330 ( -0.095 -1.798 -1.918) 2.630 3.330 ( 0.095 -1.798 1.918) 2.630 3.356 ( 0.749 -0.701 -1.074) 1.485 3.356 ( -0.749 -0.701 1.074) 1.485 3.425 ( 0.502 -0.728 -0.915) 1.273 3.425 ( -0.502 -0.728 0.915) 1.273 3.479 ( 1.361 0.030 -1.617) 2.114 3.479 ( -1.361 0.030 1.617) 2.114 3.538 ( -0.906 -0.474 -1.357) 1.699 3.538 ( 0.906 -0.474 1.357) 1.699 3.555 ( 1.337 -0.924 -1.455) 2.181 3.555 ( -1.337 -0.924 1.455) 2.181 3.611 ( -0.966 1.116 -0.034) 1.477 3.611 ( 0.966 1.116 0.034) 1.477 3.689 ( -1.080 -0.957 -0.500) 1.528 3.689 ( 1.080 -0.957 0.500) 1.528 3.732 ( 0.617 -0.709 -0.814) 1.243 3.732 ( -0.617 -0.709 0.814) 1.243 3.779 ( 0.197 -0.740 -1.366) 1.566 3.779 ( -0.197 -0.740 1.366) 1.566 3.868 ( 0.406 0.473 -0.887) 1.085 3.868 ( -0.406 0.473 0.887) 1.085 3.985 ( -0.912 2.047 -0.730) 2.357 3.985 ( 0.912 2.047 0.730) 2.357 4.063 ( 1.024 -0.556 -1.345) 1.779 4.063 ( -1.024 -0.556 1.345) 1.779 4.124 ( 0.601 0.467 -1.188) 1.411 4.124 ( -0.601 0.467 1.188) 1.411 4.160 ( 0.111 -0.905 -2.007) 2.204 4.160 ( -0.111 -0.905 2.007) 2.204 4.240 ( -1.115 0.715 -0.334) 1.366 4.240 ( 1.115 0.715 0.334) 1.366 4.298 ( 0.348 2.883 -1.853) 3.445 4.298 ( -0.348 2.883 1.853) 3.445 4.363 ( 0.113 0.021 -1.397) 1.401 4.363 ( -0.113 0.021 1.397) 1.401 4.410 ( 0.400 1.052 -0.208) 1.144 4.410 ( -0.400 1.052 0.208) 1.144 4.499 ( 0.194 1.393 -0.509) 1.495 4.499 ( -0.194 1.393 0.509) 1.495 4.621 ( 0.264 0.096 -1.438) 1.465 4.621 ( -0.264 0.096 1.438) 1.465 4.634 ( 0.642 -3.712 -1.857) 4.200 4.634 ( -0.642 -3.712 1.857) 4.200 4.760 ( 0.158 -1.871 -0.390) 1.917 4.760 ( -0.158 -1.871 0.390) 1.917 4.853 ( 0.151 -0.099 -0.500) 0.531 4.853 ( -0.151 -0.099 0.500) 0.531 4.876 ( 0.097 0.074 -0.372) 0.391 4.876 ( -0.097 0.074 0.372) 0.391 4.903 ( -0.640 -0.868 -0.590) 1.229 4.903 ( 0.640 -0.868 0.590) 1.229 5.083 ( 0.179 -0.939 -0.140) 0.966 5.083 ( -0.179 -0.939 0.140) 0.966 5.184 ( 0.723 -0.561 -1.634) 1.873 5.184 ( -0.723 -0.561 1.634) 1.873 5.279 ( -0.153 0.202 -0.770) 0.811 5.279 ( 0.153 0.202 0.770) 0.811 6.279 ( -0.239 0.483 -0.045) 0.541 6.279 ( 0.239 0.483 0.045) 0.541 6.293 ( 0.317 0.201 -0.562) 0.676 6.293 ( -0.317 0.201 0.562) 0.676 6.512 ( -0.113 0.322 -0.056) 0.346 6.512 ( 0.113 0.322 0.056) 0.346 8.446 ( -0.453 1.284 -0.514) 1.455 8.446 ( 0.453 1.284 0.514) 1.455 8.512 ( -0.121 0.617 -1.072) 1.243 8.512 ( 0.121 0.617 1.072) 1.243 8.604 ( -0.008 0.283 -0.175) 0.333 8.604 ( 0.008 0.283 0.175) 0.333 12.462 ( -0.100 2.968 -0.631) 3.036 12.462 ( 0.100 2.968 0.631) 3.036 12.564 ( -0.139 -0.810 -1.371) 1.598 12.564 ( 0.139 -0.810 1.371) 1.598 12.878 ( -0.154 -0.456 -0.805) 0.938 12.878 ( 0.154 -0.456 0.805) 0.938 12.894 ( 0.211 1.622 -1.132) 1.989 12.894 ( -0.211 1.622 1.132) 1.989 12.916 ( 0.556 -0.073 -0.976) 1.126 12.916 ( -0.556 -0.073 0.976) 1.126 13.000 ( 0.425 0.278 -0.464) 0.688 13.000 ( -0.425 0.278 0.464) 0.688 13.169 ( -0.106 -1.278 -0.981) 1.614 13.169 ( 0.106 -1.278 0.981) 1.614 13.263 ( -0.381 -0.566 -0.631) 0.929 13.263 ( 0.381 -0.566 0.631) 0.929 13.576 ( 0.654 2.494 -1.362) 2.916 13.576 ( -0.654 2.494 1.362) 2.916 13.638 ( -0.354 0.224 -0.115) 0.434 13.638 ( 0.354 0.224 0.115) 0.434 13.789 ( 0.026 1.441 -0.377) 1.489 13.789 ( -0.026 1.441 0.377) 1.489 13.888 ( 0.799 -3.233 -0.950) 3.463 13.888 ( -0.799 -3.233 0.950) 3.463 14.455 ( 0.010 0.703 -0.334) 0.778 14.455 ( -0.010 0.703 0.334) 0.778 14.792 ( 1.053 0.808 -1.251) 1.824 14.792 ( -1.053 0.808 1.251) 1.824 14.856 ( 0.735 -0.815 -0.629) 1.265 14.856 ( -0.735 -0.815 0.629) 1.265 ======================= Grid point 49 (20/24) ======================= q-point: ( 0.20 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( -1.159 9.248 -4.956) 10.556 0.701 ( -2.118 9.273 1.151) 9.582 0.706 ( 0.361 9.021 -2.560) 9.384 0.809 ( 1.591 6.718 4.279) 8.122 0.956 ( -8.603 3.081 -1.411) 9.247 0.988 ( 0.872 -2.590 1.501) 3.118 1.038 ( 3.246 -4.251 -1.842) 5.657 1.050 ( -1.865 6.301 -0.173) 6.574 1.101 ( -1.361 5.363 -0.699) 5.577 1.180 ( -0.840 2.738 -1.449) 3.209 1.197 ( -1.981 -1.304 -1.950) 3.070 1.243 ( -0.860 -1.837 1.093) 2.304 1.280 ( -3.038 -2.957 0.605) 4.283 1.336 ( -3.940 -1.388 1.252) 4.361 1.346 ( -0.518 -3.408 -1.494) 3.757 1.430 ( 0.714 -1.278 0.362) 1.508 1.449 ( -1.112 -1.785 0.006) 2.103 1.473 ( 0.545 -1.695 2.936) 3.434 1.532 ( -1.159 -0.767 5.109) 5.294 1.559 ( 0.514 -1.565 2.735) 3.193 1.586 ( 2.348 0.466 -1.469) 2.808 1.651 ( 1.665 -0.660 -2.585) 3.145 1.677 ( -2.670 -2.599 2.403) 4.434 1.712 ( -0.284 -2.110 0.849) 2.292 1.723 ( -1.520 -3.573 -3.418) 5.173 1.774 ( -0.638 -4.537 0.375) 4.597 1.821 ( 0.848 0.723 1.340) 1.743 1.855 ( -0.805 1.796 -0.093) 1.970 1.898 ( -0.988 1.540 -1.431) 2.323 1.917 ( 2.168 -3.882 -1.038) 4.566 1.919 ( -2.457 -0.587 0.005) 2.526 1.953 ( -2.177 -2.093 0.155) 3.024 1.981 ( 0.880 -1.374 -0.541) 1.719 1.999 ( 0.190 1.572 -0.086) 1.585 2.038 ( -0.707 1.386 1.246) 1.993 2.051 ( 1.027 0.422 -3.030) 3.227 2.079 ( 0.074 -3.126 -1.149) 3.332 2.117 ( 0.803 0.296 -0.544) 1.014 2.164 ( 0.715 1.349 0.269) 1.550 2.204 ( 3.781 -0.507 1.543) 4.115 2.256 ( 3.304 0.370 0.149) 3.328 2.273 ( 2.610 -0.711 -0.913) 2.855 2.312 ( 2.329 -0.134 -0.041) 2.333 2.369 ( -0.744 -1.313 1.924) 2.445 2.397 ( 0.235 -0.965 0.266) 1.028 2.402 ( 0.970 1.580 -1.050) 2.130 2.438 ( 1.139 -1.402 0.714) 1.942 2.471 ( 0.618 0.193 -0.215) 0.682 2.504 ( -0.835 -0.386 2.105) 2.297 2.530 ( -0.630 -1.311 -1.215) 1.895 2.565 ( 0.440 -1.523 -0.343) 1.622 2.577 ( -0.957 1.219 -0.346) 1.588 2.615 ( 3.605 -0.814 0.232) 3.703 2.633 ( 2.481 0.165 0.598) 2.558 2.639 ( 0.009 2.915 -1.954) 3.510 2.654 ( -0.600 2.492 1.300) 2.875 2.686 ( 0.739 0.307 -1.245) 1.480 2.717 ( -0.190 1.923 -0.277) 1.952 2.764 ( 2.316 -1.170 0.350) 2.618 2.824 ( 1.555 0.349 2.308) 2.805 2.840 ( 2.383 1.385 -0.905) 2.901 2.848 ( 1.345 1.641 -0.750) 2.250 2.893 ( 0.411 1.799 -0.178) 1.854 2.921 ( 0.116 1.470 0.405) 1.529 2.934 ( 1.223 0.060 -0.190) 1.239 2.951 ( 0.685 -0.961 0.554) 1.304 3.036 ( 0.321 1.748 0.238) 1.794 3.048 ( -1.255 2.359 -0.867) 2.809 3.074 ( -0.395 1.391 -0.112) 1.450 3.082 ( -0.019 0.707 -1.705) 1.846 3.096 ( 0.451 0.069 0.368) 0.586 3.115 ( 0.762 1.058 -1.049) 1.674 3.131 ( 0.901 0.399 -0.586) 1.147 3.163 ( -0.379 -0.487 0.082) 0.622 3.193 ( 0.753 1.038 0.000) 1.283 3.214 ( -0.699 0.778 1.630) 1.936 3.243 ( -1.508 -0.252 0.774) 1.714 3.261 ( -0.402 -0.067 1.884) 1.927 3.285 ( -1.287 0.232 1.336) 1.870 3.305 ( 0.562 -0.103 0.526) 0.777 3.319 ( 0.016 -1.612 -0.798) 1.799 3.337 ( -0.746 0.509 0.481) 1.023 3.365 ( 1.573 -0.862 -2.002) 2.688 3.366 ( 0.404 -2.226 1.419) 2.670 3.405 ( 0.208 0.041 -0.330) 0.392 3.431 ( -0.272 -1.304 -1.139) 1.753 3.474 ( -0.084 -1.152 -0.947) 1.494 3.484 ( -0.491 0.136 -0.397) 0.646 3.516 ( -0.187 -1.596 0.034) 1.607 3.532 ( -1.855 -0.577 1.970) 2.767 3.555 ( 0.252 -0.387 -0.364) 0.588 3.572 ( 1.167 0.675 1.073) 1.723 3.608 ( 0.547 -0.136 -0.784) 0.966 3.641 ( 1.477 1.207 -0.447) 1.959 3.669 ( -0.616 -0.452 0.194) 0.788 3.706 ( -0.079 -0.410 0.632) 0.758 3.718 ( -1.087 -0.520 -0.060) 1.207 3.728 ( -0.458 -0.985 0.006) 1.087 3.777 ( 0.878 -0.442 -1.264) 1.602 3.789 ( 0.047 -0.703 1.199) 1.391 3.835 ( -1.962 1.154 -0.249) 2.290 3.870 ( -0.548 -0.279 -0.650) 0.895 3.963 ( -1.137 0.867 -0.282) 1.457 3.987 ( -1.393 0.349 0.011) 1.436 4.032 ( -1.126 0.691 0.567) 1.438 4.069 ( 0.589 -0.161 -1.167) 1.317 4.108 ( -2.118 0.339 0.610) 2.230 4.157 ( 0.198 -0.597 0.776) 0.999 4.165 ( 1.652 0.678 -0.680) 1.911 4.178 ( 1.832 0.993 -1.081) 2.347 4.220 ( 0.083 0.824 1.696) 1.888 4.273 ( 1.676 -0.296 -1.432) 2.224 4.286 ( 0.375 2.661 -1.401) 3.031 4.309 ( 0.066 2.662 1.189) 2.917 4.351 ( -0.114 0.770 0.234) 0.813 4.375 ( 0.076 1.250 0.316) 1.292 4.395 ( -1.062 2.247 0.500) 2.535 4.412 ( 0.033 -0.414 -0.772) 0.877 4.488 ( -0.662 2.343 0.787) 2.559 4.510 ( 0.275 1.256 -0.641) 1.437 4.603 ( -0.850 -0.226 -0.245) 0.913 4.624 ( -0.301 -2.463 -0.023) 2.481 4.628 ( 0.034 -1.673 -0.739) 1.829 4.636 ( -0.784 -3.843 1.204) 4.102 4.734 ( -1.742 -1.779 -0.044) 2.490 4.747 ( -1.537 -2.272 -0.124) 2.746 4.842 ( -0.850 -0.522 0.096) 1.002 4.848 ( -0.377 -0.996 -0.212) 1.086 4.872 ( -0.121 0.186 -0.193) 0.294 4.875 ( -0.948 0.153 0.470) 1.069 4.886 ( -0.003 -0.276 -0.281) 0.394 4.911 ( -0.027 -0.979 0.005) 0.979 5.076 ( -0.199 -0.524 0.271) 0.622 5.091 ( 0.407 -1.093 -0.411) 1.237 5.176 ( -0.206 -0.627 -0.916) 1.129 5.178 ( -1.042 -0.549 1.145) 1.642 5.262 ( -0.600 0.944 0.037) 1.119 5.285 ( -0.365 -0.191 0.089) 0.421 6.270 ( -0.429 0.869 -0.001) 0.969 6.278 ( -0.377 0.483 -0.109) 0.622 6.289 ( -0.181 0.039 0.157) 0.243 6.294 ( -0.013 0.050 -0.030) 0.060 6.503 ( -0.670 0.382 0.026) 0.772 6.508 ( -0.565 0.197 -0.020) 0.599 8.444 ( 0.345 1.463 0.397) 1.554 8.466 ( 0.766 0.925 0.808) 1.448 8.497 ( -0.152 1.062 -0.920) 1.413 8.518 ( -0.144 0.146 -0.573) 0.608 8.604 ( 0.206 0.601 0.746) 0.980 8.616 ( 0.750 0.083 -0.309) 0.815 12.458 ( 0.089 2.738 -0.174) 2.745 12.471 ( 0.205 3.120 0.257) 3.137 12.548 ( -0.351 -0.662 -0.694) 1.021 12.569 ( -0.620 -0.571 0.831) 1.184 12.863 ( -0.565 -0.070 -0.631) 0.849 12.873 ( -0.857 0.327 0.120) 0.925 12.890 ( 0.155 0.520 -0.101) 0.552 12.898 ( -0.139 0.136 -0.481) 0.518 12.921 ( 0.144 0.758 0.893) 1.180 12.925 ( 0.353 0.895 0.611) 1.140 12.995 ( -0.190 0.121 0.116) 0.254 13.003 ( 0.369 0.153 -0.765) 0.863 13.166 ( 0.511 -0.767 -0.370) 0.994 13.190 ( 1.007 -1.624 0.792) 2.068 13.242 ( -1.119 -0.100 -0.592) 1.270 13.265 ( -0.492 -0.928 0.202) 1.070 13.572 ( -0.587 2.437 0.733) 2.611 13.575 ( 0.208 2.427 -0.828) 2.573 13.630 ( -0.400 0.615 0.210) 0.763 13.640 ( -0.174 0.280 -0.112) 0.348 13.788 ( 0.226 1.589 -0.401) 1.654 13.792 ( 0.040 1.534 0.268) 1.558 13.886 ( -0.207 -2.870 0.884) 3.010 13.897 ( 0.720 -3.692 -0.979) 3.887 14.450 ( -0.175 0.741 -0.184) 0.783 14.455 ( -0.214 0.533 0.182) 0.603 14.784 ( -0.591 1.309 0.991) 1.745 14.797 ( 0.588 1.265 -1.338) 1.933 14.864 ( 1.109 -1.558 0.942) 2.132 14.887 ( 1.933 -2.027 -0.525) 2.850 ======================= Grid point 50 (21/24) ======================= q-point: ( 0.40 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 2.061 9.365 -1.050) 9.647 0.658 ( -3.063 9.212 0.633) 9.728 0.715 ( 4.668 7.346 -5.829) 10.475 0.790 ( -8.174 4.764 6.057) 11.234 0.892 ( 4.485 4.397 -2.403) 6.725 0.971 ( -4.791 5.359 1.668) 7.379 1.025 ( -1.217 6.077 -0.963) 6.272 1.029 ( -2.114 1.030 1.815) 2.971 1.116 ( 4.874 -3.250 -3.269) 6.709 1.141 ( 0.456 -1.703 -1.129) 2.094 1.178 ( -1.903 -2.781 0.430) 3.397 1.207 ( -0.038 -4.565 -3.681) 5.865 1.241 ( -4.037 -1.563 5.236) 6.794 1.269 ( -0.429 -2.949 -0.794) 3.084 1.335 ( -0.014 -5.772 0.976) 5.854 1.394 ( -3.240 -4.492 -1.474) 5.731 1.455 ( 0.046 -1.536 1.700) 2.292 1.485 ( -3.515 -3.986 1.688) 5.576 1.534 ( 3.113 -1.501 1.018) 3.603 1.569 ( -0.421 -2.392 -0.010) 2.429 1.640 ( 0.310 -3.052 2.428) 3.912 1.643 ( -2.629 -0.782 2.884) 3.980 1.659 ( -1.444 -0.981 -1.161) 2.097 1.666 ( 1.374 -0.940 -4.133) 4.456 1.729 ( 0.111 0.189 3.296) 3.303 1.762 ( 0.315 -1.804 -3.969) 4.371 1.824 ( 0.293 2.089 1.836) 2.797 1.863 ( -0.022 1.609 -1.869) 2.467 1.900 ( 1.097 -1.296 1.958) 2.592 1.911 ( 1.588 0.953 0.479) 1.913 1.941 ( -0.052 0.130 -1.716) 1.722 1.952 ( -1.227 -1.119 -1.257) 2.083 1.964 ( 1.894 -0.558 -2.112) 2.892 1.992 ( 0.235 -0.289 0.705) 0.797 2.039 ( -0.109 -0.161 0.251) 0.318 2.044 ( 0.355 -1.019 -0.253) 1.109 2.092 ( 0.323 -2.785 0.734) 2.898 2.113 ( -0.553 -0.890 -1.207) 1.599 2.179 ( 1.875 0.902 -0.372) 2.114 2.230 ( -2.793 0.499 0.202) 2.844 2.309 ( 1.254 -0.992 4.113) 4.413 2.330 ( 2.864 -0.416 0.645) 2.965 2.343 ( -0.164 -0.919 -1.053) 1.408 2.386 ( 2.032 3.273 -0.579) 3.896 2.409 ( 1.796 -0.779 -1.301) 2.351 2.419 ( -0.121 0.551 -2.177) 2.249 2.449 ( -0.042 0.569 2.101) 2.177 2.487 ( -1.977 0.572 0.906) 2.249 2.509 ( 2.079 0.207 -0.392) 2.125 2.529 ( 0.527 -1.497 -0.144) 1.594 2.547 ( 0.441 2.451 0.441) 2.529 2.583 ( -0.013 -0.739 -1.637) 1.796 2.615 ( -1.174 2.312 1.099) 2.816 2.632 ( -1.024 0.819 -0.651) 1.464 2.664 ( -0.014 0.857 1.749) 1.948 2.672 ( 1.445 -0.333 -1.321) 1.986 2.708 ( 2.089 0.682 0.428) 2.239 2.730 ( 0.192 1.411 0.023) 1.424 2.810 ( 2.144 -0.530 0.085) 2.210 2.839 ( -0.273 1.148 -0.124) 1.186 2.858 ( 2.698 2.648 -2.686) 4.637 2.886 ( -1.442 2.411 2.278) 3.616 2.916 ( 0.638 1.804 0.604) 2.006 2.921 ( 0.649 0.417 -0.045) 0.773 2.945 ( 0.393 -1.131 0.059) 1.199 2.962 ( -0.861 0.618 -1.482) 1.822 3.016 ( 1.183 0.894 -0.218) 1.498 3.037 ( -0.570 0.879 0.507) 1.164 3.062 ( -0.663 -0.687 0.945) 1.343 3.075 ( 0.663 -0.183 -3.132) 3.206 3.115 ( 0.486 -0.026 0.088) 0.494 3.126 ( -0.256 -0.113 1.106) 1.141 3.156 ( 1.206 -0.607 -0.157) 1.359 3.168 ( -0.153 0.507 0.577) 0.783 3.197 ( 0.907 -0.947 -0.231) 1.332 3.217 ( -1.329 -0.453 1.039) 1.747 3.231 ( 2.059 3.470 -1.049) 4.169 3.261 ( -1.511 1.913 1.839) 3.053 3.279 ( -0.343 -0.619 2.003) 2.124 3.301 ( -0.387 -0.336 -1.434) 1.523 3.326 ( -0.330 -0.293 2.074) 2.120 3.341 ( 0.087 -0.381 -2.899) 2.925 3.357 ( 1.807 0.027 -0.348) 1.840 3.384 ( -1.369 -0.097 1.964) 2.396 3.411 ( 0.625 -0.753 -0.752) 1.234 3.420 ( -0.027 -1.516 -0.791) 1.710 3.455 ( -0.211 -0.793 -0.848) 1.180 3.465 ( -1.457 -0.826 0.801) 1.856 3.508 ( 0.226 -1.347 0.004) 1.365 3.524 ( -1.060 -2.148 0.736) 2.506 3.578 ( 2.256 -0.880 -0.297) 2.439 3.601 ( 1.299 -0.238 -0.940) 1.621 3.607 ( -0.649 0.284 1.711) 1.852 3.636 ( -1.388 -0.529 -0.663) 1.626 3.673 ( 1.078 0.929 -0.755) 1.611 3.692 ( -1.395 0.613 0.511) 1.607 3.709 ( 0.547 -0.215 -0.420) 0.722 3.720 ( -0.827 -0.570 0.766) 1.263 3.786 ( 1.598 0.096 -2.902) 3.315 3.794 ( -1.784 0.571 2.747) 3.325 3.814 ( 0.936 0.007 0.038) 0.937 3.845 ( -1.468 -0.768 -0.363) 1.696 3.938 ( -0.368 -0.217 0.160) 0.456 3.957 ( -1.384 -0.762 -0.435) 1.638 4.026 ( 0.418 0.626 -0.434) 0.869 4.051 ( -1.944 -0.206 -0.219) 1.967 4.095 ( 0.670 1.269 1.658) 2.193 4.132 ( -1.412 0.511 -1.471) 2.102 4.195 ( 1.426 1.330 1.571) 2.504 4.224 ( 0.805 0.536 -0.498) 1.088 4.233 ( 0.879 1.669 -0.577) 1.973 4.259 ( -0.496 2.170 -1.144) 2.502 4.311 ( 1.713 0.726 -0.686) 1.983 4.324 ( 0.178 0.912 0.836) 1.250 4.363 ( 0.374 2.982 0.685) 3.082 4.373 ( -0.762 2.277 0.798) 2.530 4.384 ( 0.438 1.811 0.207) 1.875 4.405 ( -0.247 -0.685 -1.018) 1.252 4.484 ( -0.564 2.632 1.148) 2.927 4.494 ( -0.599 2.187 -1.247) 2.587 4.595 ( 0.240 -1.326 0.106) 1.351 4.612 ( -1.149 -2.032 -0.202) 2.343 4.619 ( 0.075 -2.909 -0.206) 2.917 4.626 ( -0.822 -2.939 0.489) 3.090 4.711 ( -0.268 -2.410 -0.478) 2.472 4.717 ( -1.251 -2.582 0.395) 2.897 4.830 ( -0.420 -1.037 0.370) 1.178 4.835 ( -0.446 -1.241 -0.477) 1.403 4.867 ( -0.322 -0.298 0.488) 0.657 4.868 ( -0.060 -0.069 -0.256) 0.271 4.891 ( 0.389 -0.283 0.402) 0.627 4.904 ( -0.361 -0.775 -0.575) 1.030 5.080 ( 0.190 -0.383 0.563) 0.707 5.089 ( -0.107 -0.750 -0.604) 0.969 5.165 ( -0.068 -0.538 -0.423) 0.688 5.168 ( -0.700 -0.474 0.576) 1.023 5.260 ( 0.266 0.708 0.092) 0.762 5.272 ( -0.762 0.189 -0.087) 0.790 6.265 ( -0.103 1.016 0.068) 1.024 6.268 ( -0.389 0.872 -0.098) 0.959 6.289 ( 0.001 -0.195 0.178) 0.264 6.292 ( -0.099 -0.201 -0.151) 0.270 6.493 ( -0.336 0.301 0.161) 0.479 6.496 ( -0.422 0.185 -0.154) 0.486 8.463 ( 0.689 1.279 1.325) 1.966 8.482 ( 0.366 1.270 -0.661) 1.478 8.490 ( -0.136 0.562 0.177) 0.605 8.501 ( -0.495 0.510 -1.085) 1.297 8.618 ( 0.243 0.443 0.943) 1.070 8.624 ( 0.376 0.212 -0.652) 0.782 12.462 ( 0.311 2.620 0.286) 2.654 12.471 ( -0.168 2.876 -0.313) 2.898 12.545 ( 0.259 -0.317 0.214) 0.461 12.558 ( -0.755 -0.175 -0.088) 0.780 12.852 ( -0.019 0.044 -0.245) 0.249 12.858 ( -0.621 0.184 -0.052) 0.650 12.890 ( 0.102 0.131 -0.296) 0.340 12.891 ( -0.199 0.112 -0.046) 0.233 12.930 ( -0.394 1.233 1.736) 2.165 12.933 ( 0.543 1.715 -0.966) 2.042 12.997 ( 0.009 -0.329 0.543) 0.635 13.002 ( 0.184 -0.215 -0.829) 0.876 13.182 ( 1.097 -0.332 0.179) 1.160 13.207 ( -0.649 -0.997 -0.732) 1.397 13.224 ( 0.529 -0.544 0.996) 1.252 13.249 ( -0.990 -1.163 -0.420) 1.584 13.568 ( -0.353 2.357 0.724) 2.491 13.571 ( 0.117 2.330 -0.797) 2.466 13.628 ( -0.087 0.749 0.499) 0.904 13.634 ( -0.171 0.603 -0.422) 0.756 13.790 ( 0.275 1.767 -0.251) 1.805 13.793 ( -0.173 1.712 0.190) 1.731 13.892 ( -0.004 -3.107 0.906) 3.236 13.898 ( 0.279 -3.458 -0.941) 3.594 14.448 ( 0.059 0.600 -0.064) 0.606 14.451 ( -0.288 0.466 0.059) 0.551 14.787 ( -0.127 1.703 1.125) 2.045 14.794 ( 0.279 1.650 -1.272) 2.102 14.896 ( 0.899 -2.571 0.935) 2.880 14.907 ( 0.542 -2.776 -0.733) 2.922 ======================= Grid point 53 (22/24) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -0.000 0.000 0.000) 0.000 0.797 ( 0.000 0.000 0.000) 0.000 0.893 ( 0.000 -0.000 0.000) 0.000 0.893 ( -0.000 0.000 0.000) 0.000 0.898 ( -0.000 -0.000 -0.000) 0.000 0.898 ( 0.000 0.000 -0.000) 0.000 1.047 ( -0.000 -0.000 0.000) 0.000 1.047 ( -0.000 0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.328 ( -0.000 0.000 -0.000) 0.000 1.328 ( 0.000 0.000 -0.000) 0.000 1.344 ( -0.000 -0.000 -0.000) 0.000 1.344 ( 0.000 -0.000 0.000) 0.000 1.364 ( -0.000 0.000 0.000) 0.000 1.364 ( 0.000 0.000 0.000) 0.000 1.441 ( -0.000 -0.000 -0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.462 ( -0.000 0.000 0.000) 0.000 1.462 ( -0.000 0.000 0.000) 0.000 1.606 ( -0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 1.648 ( -0.000 0.000 0.000) 0.000 1.648 ( -0.000 0.000 0.000) 0.000 1.699 ( 0.000 0.000 0.000) 0.000 1.699 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.924 ( 0.000 0.000 -0.000) 0.000 1.924 ( -0.000 0.000 0.000) 0.000 1.977 ( 0.000 0.000 -0.000) 0.000 1.977 ( -0.000 0.000 0.000) 0.000 2.011 ( 0.000 0.000 0.000) 0.000 2.011 ( 0.000 0.000 0.000) 0.000 2.051 ( -0.000 0.000 -0.000) 0.000 2.051 ( 0.000 0.000 0.000) 0.000 2.080 ( -0.000 -0.000 0.000) 0.000 2.080 ( 0.000 0.000 0.000) 0.000 2.125 ( 0.000 0.000 0.000) 0.000 2.125 ( 0.000 0.000 0.000) 0.000 2.270 ( 0.000 0.000 0.000) 0.000 2.270 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.300 ( -0.000 0.000 0.000) 0.000 2.388 ( -0.000 0.000 0.000) 0.000 2.388 ( 0.000 0.000 -0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.489 ( 0.000 -0.000 -0.000) 0.000 2.489 ( -0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.607 ( 0.000 0.000 0.000) 0.000 2.607 ( -0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.739 ( -0.000 0.000 -0.000) 0.000 2.739 ( 0.000 0.000 0.000) 0.000 2.741 ( -0.000 -0.000 0.000) 0.000 2.741 ( 0.000 -0.000 0.000) 0.000 2.860 ( 0.000 0.000 -0.000) 0.000 2.860 ( 0.000 0.000 0.000) 0.000 2.919 ( 0.000 0.000 -0.000) 0.000 2.919 ( -0.000 0.000 0.000) 0.000 2.928 ( 0.000 0.000 0.000) 0.000 2.928 ( -0.000 0.000 0.000) 0.000 3.045 ( 0.000 0.000 0.000) 0.000 3.045 ( 0.000 0.000 0.000) 0.000 3.085 ( -0.000 0.000 0.000) 0.000 3.085 ( -0.000 0.000 0.000) 0.000 3.153 ( -0.000 0.000 -0.000) 0.000 3.153 ( 0.000 0.000 0.000) 0.000 3.182 ( -0.000 -0.000 0.000) 0.000 3.182 ( -0.000 0.000 0.000) 0.000 3.189 ( 0.000 -0.000 -0.000) 0.000 3.189 ( 0.000 0.000 -0.000) 0.000 3.259 ( -0.000 -0.000 0.000) 0.000 3.259 ( -0.000 0.000 0.000) 0.000 3.266 ( 0.000 -0.000 -0.000) 0.000 3.266 ( 0.000 0.000 -0.000) 0.000 3.305 ( -0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.356 ( -0.000 0.000 0.000) 0.000 3.356 ( -0.000 0.000 0.000) 0.000 3.428 ( 0.000 0.000 0.000) 0.000 3.428 ( 0.000 0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 3.480 ( -0.000 0.000 0.000) 0.000 3.521 ( 0.000 0.000 0.000) 0.000 3.521 ( 0.000 0.000 0.000) 0.000 3.538 ( -0.000 0.000 0.000) 0.000 3.538 ( -0.000 0.000 0.000) 0.000 3.640 ( 0.000 0.000 -0.000) 0.000 3.640 ( -0.000 0.000 0.000) 0.000 3.679 ( 0.000 0.000 -0.000) 0.000 3.679 ( -0.000 0.000 0.000) 0.000 3.715 ( -0.000 0.000 0.000) 0.000 3.715 ( -0.000 0.000 0.000) 0.000 3.770 ( 0.000 0.000 -0.000) 0.000 3.770 ( 0.000 0.000 0.000) 0.000 3.873 ( -0.000 0.000 0.000) 0.000 3.873 ( -0.000 0.000 0.000) 0.000 4.021 ( -0.000 0.000 0.000) 0.000 4.021 ( 0.000 0.000 0.000) 0.000 4.051 ( -0.000 0.000 0.000) 0.000 4.051 ( 0.000 0.000 0.000) 0.000 4.136 ( 0.000 -0.000 -0.000) 0.000 4.136 ( 0.000 0.000 -0.000) 0.000 4.139 ( 0.000 -0.000 -0.000) 0.000 4.139 ( -0.000 0.000 0.000) 0.000 4.241 ( 0.000 0.000 0.000) 0.000 4.241 ( 0.000 0.000 0.000) 0.000 4.325 ( 0.000 0.000 -0.000) 0.000 4.325 ( -0.000 0.000 0.000) 0.000 4.360 ( 0.000 0.000 -0.000) 0.000 4.360 ( -0.000 0.000 0.000) 0.000 4.471 ( 0.000 -0.000 0.000) 0.000 4.471 ( 0.000 -0.000 0.000) 0.000 4.491 ( 0.000 0.000 0.000) 0.000 4.491 ( 0.000 0.000 0.000) 0.000 4.595 ( -0.000 -0.000 0.000) 0.000 4.595 ( 0.000 0.000 0.000) 0.000 4.612 ( 0.000 0.000 0.000) 0.000 4.612 ( 0.000 0.000 0.000) 0.000 4.735 ( 0.000 0.000 0.000) 0.000 4.735 ( 0.000 0.000 0.000) 0.000 4.852 ( 0.000 0.000 -0.000) 0.000 4.852 ( -0.000 0.000 0.000) 0.000 4.883 ( 0.000 0.000 -0.000) 0.000 4.883 ( 0.000 0.000 0.000) 0.000 4.887 ( -0.000 -0.000 -0.000) 0.000 4.887 ( 0.000 -0.000 0.000) 0.000 5.073 ( 0.000 0.000 -0.000) 0.000 5.073 ( 0.000 0.000 0.000) 0.000 5.176 ( 0.000 0.000 0.000) 0.000 5.176 ( 0.000 0.000 0.000) 0.000 5.281 ( 0.000 0.000 0.000) 0.000 5.281 ( 0.000 0.000 0.000) 0.000 6.286 ( 0.000 0.000 -0.000) 0.000 6.286 ( 0.000 0.000 0.000) 0.000 6.293 ( 0.000 0.000 0.000) 0.000 6.293 ( -0.000 0.000 0.000) 0.000 6.516 ( 0.000 0.000 0.000) 0.000 6.516 ( 0.000 0.000 0.000) 0.000 8.462 ( 0.000 0.000 0.000) 0.000 8.462 ( 0.000 0.000 0.000) 0.000 8.517 ( 0.000 0.000 0.000) 0.000 8.517 ( 0.000 0.000 0.000) 0.000 8.608 ( 0.000 0.000 0.000) 0.000 8.608 ( 0.000 0.000 0.000) 0.000 12.518 ( 0.000 -0.000 0.000) 0.000 12.518 ( 0.000 0.000 0.000) 0.000 12.532 ( -0.000 -0.000 0.000) 0.000 12.532 ( -0.000 0.000 -0.000) 0.000 12.869 ( 0.000 0.000 0.000) 0.000 12.869 ( 0.000 0.000 0.000) 0.000 12.916 ( -0.000 0.000 -0.000) 0.000 12.916 ( 0.000 -0.000 0.000) 0.000 12.918 ( -0.000 0.000 -0.000) 0.000 12.918 ( 0.000 0.000 0.000) 0.000 13.002 ( -0.000 0.000 0.000) 0.000 13.002 ( 0.000 0.000 0.000) 0.000 13.155 ( -0.000 0.000 0.000) 0.000 13.155 ( 0.000 0.000 0.000) 0.000 13.257 ( 0.000 0.000 0.000) 0.000 13.257 ( -0.000 0.000 0.000) 0.000 13.608 ( -0.000 0.000 0.000) 0.000 13.608 ( 0.000 0.000 0.000) 0.000 13.639 ( -0.000 0.000 0.000) 0.000 13.639 ( 0.000 0.000 0.000) 0.000 13.810 ( -0.000 -0.000 0.000) 0.000 13.810 ( 0.000 0.000 0.000) 0.000 13.848 ( 0.000 0.000 0.000) 0.000 13.848 ( -0.000 0.000 0.000) 0.000 14.464 ( -0.000 0.000 0.000) 0.000 14.464 ( 0.000 0.000 0.000) 0.000 14.803 ( 0.000 0.000 0.000) 0.000 14.803 ( 0.000 0.000 0.000) 0.000 14.845 ( 0.000 0.000 0.000) 0.000 14.845 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 57 (23/24) ======================= q-point: ( 0.20 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( -0.782 -2.279 -2.163) 3.238 0.774 ( -0.782 2.279 -2.163) 3.238 0.870 ( -0.122 -4.218 1.349) 4.430 0.870 ( -0.122 4.218 1.349) 4.430 0.954 ( 1.077 -0.458 -0.058) 1.172 0.954 ( 1.077 0.458 -0.058) 1.172 1.037 ( 0.487 -6.059 0.298) 6.086 1.037 ( 0.487 6.059 0.298) 6.086 1.166 ( -5.410 -1.558 -2.403) 6.121 1.166 ( -5.410 1.558 -2.403) 6.121 1.220 ( -4.001 -1.971 -0.664) 4.509 1.220 ( -4.001 1.971 -0.664) 4.509 1.289 ( -4.228 -1.897 -0.080) 4.635 1.289 ( -4.228 1.897 -0.080) 4.635 1.380 ( -2.513 -6.030 0.606) 6.561 1.380 ( -2.513 6.030 0.606) 6.561 1.432 ( -1.253 -2.276 0.160) 2.603 1.432 ( -1.253 2.276 0.160) 2.603 1.524 ( 0.946 -2.450 5.103) 5.739 1.524 ( 0.946 2.450 5.103) 5.739 1.605 ( 0.331 -2.245 -0.383) 2.302 1.605 ( 0.331 2.245 -0.383) 2.302 1.676 ( 1.249 -0.882 -0.904) 1.776 1.676 ( 1.249 0.882 -0.904) 1.776 1.703 ( 0.702 -0.104 0.178) 0.731 1.703 ( 0.702 0.104 0.178) 0.731 1.825 ( 1.556 -1.783 0.393) 2.399 1.825 ( 1.556 1.783 0.393) 2.399 1.898 ( -2.010 -1.191 0.909) 2.508 1.898 ( -2.010 1.191 0.909) 2.508 1.938 ( -0.479 -0.320 -1.481) 1.589 1.938 ( -0.479 0.320 -1.481) 1.589 2.006 ( -0.165 -2.701 -0.876) 2.844 2.006 ( -0.165 2.701 -0.876) 2.844 2.042 ( 0.320 -1.545 -1.857) 2.437 2.042 ( 0.320 1.545 -1.857) 2.437 2.091 ( 0.119 -2.688 -0.857) 2.824 2.091 ( 0.119 2.688 -0.857) 2.824 2.199 ( 3.548 -0.556 1.415) 3.860 2.199 ( 3.548 0.556 1.415) 3.860 2.262 ( 0.732 -2.618 -2.103) 3.437 2.262 ( 0.732 2.618 -2.103) 3.437 2.326 ( 1.626 -1.716 3.620) 4.323 2.326 ( 1.626 1.716 3.620) 4.323 2.404 ( 1.398 -0.977 -0.896) 1.927 2.404 ( 1.398 0.977 -0.896) 1.927 2.465 ( -1.618 -2.858 0.828) 3.386 2.465 ( -1.618 2.858 0.828) 3.386 2.502 ( 1.652 -1.421 -0.229) 2.191 2.502 ( 1.652 1.421 -0.229) 2.191 2.549 ( 3.066 -2.015 1.467) 3.952 2.549 ( 3.066 2.015 1.467) 3.952 2.624 ( 0.574 -0.864 -0.909) 1.379 2.624 ( 0.574 0.864 -0.909) 1.379 2.682 ( 1.116 -0.473 -2.093) 2.419 2.682 ( 1.116 0.473 -2.093) 2.419 2.710 ( -1.262 -2.303 -0.671) 2.711 2.710 ( -1.262 2.303 -0.671) 2.711 2.794 ( 2.673 -2.247 2.936) 4.562 2.794 ( 2.673 2.247 2.936) 4.562 2.870 ( 1.917 -0.590 -1.198) 2.336 2.870 ( 1.917 0.590 -1.198) 2.336 2.922 ( 0.674 -0.814 -1.380) 1.738 2.922 ( 0.674 0.814 -1.380) 1.738 2.933 ( 0.221 -0.946 0.971) 1.374 2.933 ( 0.221 0.946 0.971) 1.374 3.056 ( -0.477 -0.984 0.882) 1.405 3.056 ( -0.477 0.984 0.882) 1.405 3.086 ( 1.449 -0.646 -1.778) 2.383 3.086 ( 1.449 0.646 -1.778) 2.383 3.146 ( -1.360 -0.512 0.278) 1.479 3.146 ( -1.360 0.512 0.278) 1.479 3.158 ( -2.083 -1.798 1.292) 3.040 3.158 ( -2.083 1.798 1.292) 3.040 3.183 ( -0.037 -4.133 -0.870) 4.224 3.183 ( -0.037 4.133 -0.870) 4.224 3.262 ( 0.864 -2.228 1.057) 2.613 3.262 ( 0.864 2.228 1.057) 2.613 3.281 ( 0.628 -2.568 -0.012) 2.644 3.281 ( 0.628 2.568 -0.012) 2.644 3.311 ( 0.325 -1.006 0.426) 1.140 3.311 ( 0.325 1.006 0.426) 1.140 3.351 ( 0.022 -0.377 -0.396) 0.547 3.351 ( 0.022 0.377 -0.396) 0.547 3.428 ( -0.066 -0.798 -0.420) 0.904 3.428 ( -0.066 0.798 -0.420) 0.904 3.463 ( -2.199 -1.271 1.556) 2.979 3.463 ( -2.199 1.271 1.556) 2.979 3.507 ( 0.310 -1.515 -1.635) 2.250 3.507 ( 0.310 1.515 -1.635) 2.250 3.565 ( 1.494 -0.861 -0.351) 1.760 3.565 ( 1.494 0.861 -0.351) 1.760 3.633 ( -1.193 -1.492 1.701) 2.558 3.633 ( -1.193 1.492 1.701) 2.558 3.689 ( 0.885 -1.270 -0.960) 1.821 3.689 ( 0.885 1.270 -0.960) 1.821 3.708 ( -0.247 -0.225 -0.165) 0.373 3.708 ( -0.247 0.225 -0.165) 0.373 3.775 ( 0.341 -0.386 0.443) 0.679 3.775 ( 0.341 0.386 0.443) 0.679 3.857 ( -1.343 -0.817 -0.296) 1.599 3.857 ( -1.343 0.817 -0.296) 1.599 3.981 ( -2.427 -0.719 -0.561) 2.592 3.981 ( -2.427 0.719 -0.561) 2.592 4.058 ( -0.209 -1.179 0.258) 1.225 4.058 ( -0.209 1.179 0.258) 1.225 4.125 ( -0.810 -1.582 0.474) 1.839 4.125 ( -0.810 1.582 0.474) 1.839 4.185 ( 3.302 -0.602 -0.292) 3.369 4.185 ( 3.302 0.602 -0.292) 3.369 4.241 ( 0.566 -1.728 -0.570) 1.905 4.241 ( 0.566 1.728 -0.570) 1.905 4.321 ( -0.170 -0.639 -0.252) 0.708 4.321 ( -0.170 0.639 -0.252) 0.708 4.372 ( 0.647 -0.823 0.606) 1.210 4.372 ( 0.647 0.823 0.606) 1.210 4.474 ( 0.413 -1.321 -0.198) 1.398 4.474 ( 0.413 1.321 -0.198) 1.398 4.491 ( -0.107 -1.481 0.181) 1.495 4.491 ( -0.107 1.481 0.181) 1.495 4.584 ( -1.092 -1.359 0.185) 1.753 4.584 ( -1.092 1.359 0.185) 1.753 4.605 ( -0.674 -1.538 -0.240) 1.696 4.605 ( -0.674 1.538 -0.240) 1.696 4.713 ( -1.837 -0.314 -0.036) 1.865 4.713 ( -1.837 0.314 -0.036) 1.865 4.835 ( -1.253 -0.054 0.010) 1.254 4.835 ( -1.253 0.054 0.010) 1.254 4.877 ( -0.492 -0.206 -0.053) 0.536 4.877 ( -0.492 0.206 -0.053) 0.536 4.891 ( 0.147 -0.828 0.029) 0.842 4.891 ( 0.147 0.828 0.029) 0.842 5.075 ( 0.190 -0.382 0.031) 0.428 5.075 ( 0.190 0.382 0.031) 0.428 5.170 ( -0.563 -0.135 0.053) 0.581 5.170 ( -0.563 0.135 0.053) 0.581 5.277 ( -0.340 -0.489 0.027) 0.596 5.277 ( -0.340 0.489 0.027) 0.596 6.284 ( -0.185 -0.279 -0.028) 0.336 6.284 ( -0.185 0.279 -0.028) 0.336 6.290 ( -0.276 -0.276 0.015) 0.391 6.290 ( -0.276 0.276 0.015) 0.391 6.509 ( -0.652 -0.096 0.007) 0.660 6.509 ( -0.652 0.096 0.007) 0.660 8.469 ( 0.361 -0.663 0.757) 1.069 8.469 ( 0.361 0.663 0.757) 1.069 8.513 ( 0.088 -0.500 -1.007) 1.127 8.513 ( 0.088 0.500 -1.007) 1.127 8.614 ( 0.470 -0.299 0.260) 0.615 8.614 ( 0.470 0.299 0.260) 0.615 12.514 ( -0.132 -2.312 -0.269) 2.331 12.514 ( -0.132 2.312 -0.269) 2.331 12.534 ( 0.005 -2.524 0.286) 2.540 12.534 ( 0.005 2.524 0.286) 2.540 12.862 ( -0.565 -0.368 -0.152) 0.691 12.862 ( -0.565 0.368 -0.152) 0.691 12.905 ( -0.117 -0.325 -1.005) 1.063 12.905 ( -0.117 0.325 -1.005) 1.063 12.935 ( 0.145 -0.441 2.011) 2.063 12.935 ( 0.145 0.441 2.011) 2.063 13.000 ( 0.148 -0.358 -0.857) 0.940 13.000 ( 0.148 0.358 -0.857) 0.940 13.164 ( 0.915 -0.585 -0.063) 1.088 13.164 ( 0.915 0.585 -0.063) 1.088 13.248 ( -0.856 -0.610 0.042) 1.052 13.248 ( -0.856 0.610 0.042) 1.052 13.605 ( -0.283 -0.164 0.044) 0.330 13.605 ( -0.283 0.164 0.044) 0.330 13.638 ( -0.082 -0.317 -0.041) 0.330 13.638 ( -0.082 0.317 -0.041) 0.330 13.815 ( 0.352 -0.217 0.110) 0.428 13.815 ( 0.352 0.217 0.110) 0.428 13.848 ( 0.021 -0.195 -0.129) 0.235 13.848 ( 0.021 0.195 -0.129) 0.235 14.460 ( -0.269 -0.131 -0.000) 0.299 14.460 ( -0.269 0.131 -0.000) 0.299 14.810 ( 0.587 -0.691 0.043) 0.908 14.810 ( 0.587 0.691 0.043) 0.908 14.851 ( 0.574 -0.925 -0.032) 1.089 14.851 ( 0.574 0.925 -0.032) 1.089 ======================= Grid point 59 (24/24) ======================= q-point: ( 0.40 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 1.845 -3.011 -1.247) 3.745 0.769 ( 1.845 3.011 -1.247) 3.745 0.861 ( -1.878 -2.285 1.226) 3.202 0.861 ( -1.878 2.285 1.226) 3.202 0.928 ( -3.268 -4.003 0.608) 5.203 0.928 ( -3.268 4.003 0.608) 5.203 1.060 ( 0.941 -2.137 -1.389) 2.717 1.060 ( 0.941 2.137 -1.389) 2.717 1.094 ( 1.391 -0.416 -2.087) 2.543 1.094 ( 1.391 0.416 -2.087) 2.543 1.183 ( -0.428 -2.973 2.234) 3.743 1.183 ( -0.428 2.973 2.234) 3.743 1.222 ( -1.551 -1.612 0.541) 2.302 1.222 ( -1.551 1.612 0.541) 2.302 1.290 ( -5.275 -4.250 -2.339) 7.167 1.290 ( -5.275 4.250 -2.339) 7.167 1.424 ( -0.064 -0.763 1.855) 2.006 1.424 ( -0.064 0.763 1.855) 2.006 1.537 ( -2.000 -1.709 0.372) 2.657 1.537 ( -2.000 1.709 0.372) 2.657 1.590 ( -0.476 -2.054 1.881) 2.825 1.590 ( -0.476 2.054 1.881) 2.825 1.652 ( -1.178 -0.293 -1.369) 1.830 1.652 ( -1.178 0.293 -1.369) 1.830 1.750 ( 1.689 -0.490 0.807) 1.935 1.750 ( 1.689 0.490 0.807) 1.935 1.873 ( 1.764 -1.383 1.434) 2.661 1.873 ( 1.764 1.383 1.434) 2.661 1.915 ( -0.648 -1.469 -1.460) 2.170 1.915 ( -0.648 1.469 -1.460) 2.170 1.929 ( 3.200 -1.051 -0.551) 3.413 1.929 ( 3.200 1.051 -0.551) 3.413 1.990 ( -0.742 -0.542 -1.004) 1.361 1.990 ( -0.742 0.542 -1.004) 1.361 2.027 ( 0.406 -1.657 -0.004) 1.706 2.027 ( 0.406 1.657 -0.004) 1.706 2.070 ( -1.700 -1.955 -1.022) 2.785 2.070 ( -1.700 1.955 -1.022) 2.785 2.227 ( 0.255 -1.775 -0.062) 1.794 2.227 ( 0.255 1.775 -0.062) 1.794 2.310 ( 2.660 -1.123 1.759) 3.381 2.310 ( 2.660 1.123 1.759) 3.381 2.363 ( -0.279 -2.531 -0.569) 2.609 2.363 ( -0.279 2.531 -0.569) 2.609 2.430 ( 0.942 -1.506 1.375) 2.246 2.430 ( 0.942 1.506 1.375) 2.246 2.468 ( 1.901 -2.764 -0.576) 3.404 2.468 ( 1.901 2.764 -0.576) 3.404 2.510 ( -1.377 -1.302 -0.693) 2.018 2.510 ( -1.377 1.302 -0.693) 2.018 2.588 ( 0.110 -0.434 0.588) 0.739 2.588 ( 0.110 0.434 0.588) 0.739 2.656 ( 2.022 -2.177 -0.585) 3.028 2.656 ( 2.022 2.177 -0.585) 3.028 2.666 ( 0.211 -0.476 0.077) 0.527 2.666 ( 0.211 0.476 0.077) 0.527 2.702 ( -0.031 -1.883 -0.137) 1.889 2.702 ( -0.031 1.883 -0.137) 1.889 2.855 ( 1.002 -1.954 1.039) 2.430 2.855 ( 1.002 1.954 1.039) 2.430 2.895 ( 1.256 -0.832 -1.402) 2.058 2.895 ( 1.256 0.832 -1.402) 2.058 2.927 ( -0.218 -0.808 0.633) 1.049 2.927 ( -0.218 0.808 0.633) 1.049 2.951 ( 1.672 -1.612 -0.305) 2.342 2.951 ( 1.672 1.612 -0.305) 2.342 3.043 ( -0.886 -0.741 0.889) 1.458 3.043 ( -0.886 0.741 0.889) 1.458 3.066 ( -1.924 -1.320 -1.632) 2.847 3.066 ( -1.924 1.320 -1.632) 2.847 3.120 ( -0.556 -0.419 -0.181) 0.719 3.120 ( -0.556 0.419 -0.181) 0.719 3.163 ( 1.210 -1.288 0.594) 1.865 3.163 ( 1.210 1.288 0.594) 1.865 3.183 ( 0.072 -1.664 -0.250) 1.684 3.183 ( 0.072 1.664 -0.250) 1.684 3.276 ( 0.563 -0.265 0.010) 0.623 3.276 ( 0.563 0.265 0.010) 0.623 3.296 ( -0.555 -0.748 0.429) 1.025 3.296 ( -0.555 0.748 0.429) 1.025 3.335 ( 1.228 -1.626 1.767) 2.697 3.335 ( 1.228 1.626 1.767) 2.697 3.360 ( 1.566 -0.792 -1.036) 2.037 3.360 ( 1.566 0.792 -1.036) 2.037 3.406 ( -1.715 -0.575 0.247) 1.825 3.406 ( -1.715 0.575 0.247) 1.825 3.446 ( -0.479 -0.431 0.524) 0.830 3.446 ( -0.479 0.431 0.524) 0.830 3.490 ( -0.787 -0.677 -1.115) 1.524 3.490 ( -0.787 0.677 -1.115) 1.524 3.584 ( 0.730 -0.899 -0.268) 1.189 3.584 ( 0.730 0.899 -0.268) 1.189 3.625 ( -0.638 -0.771 0.747) 1.249 3.625 ( -0.638 0.771 0.747) 1.249 3.688 ( 0.171 -0.506 -0.672) 0.858 3.688 ( 0.171 0.506 -0.672) 0.858 3.710 ( 0.024 -0.239 0.334) 0.411 3.710 ( 0.024 0.239 0.334) 0.411 3.790 ( 0.915 -0.472 -0.144) 1.039 3.790 ( 0.915 0.472 -0.144) 1.039 3.826 ( -1.406 -0.880 0.108) 1.663 3.826 ( -1.406 0.880 0.108) 1.663 3.944 ( -0.898 -0.531 -0.037) 1.044 3.944 ( -0.898 0.531 -0.037) 1.044 4.040 ( -0.925 -0.679 -0.553) 1.274 4.040 ( -0.925 0.679 -0.553) 1.274 4.122 ( -0.262 -1.120 0.777) 1.388 4.122 ( -0.262 1.120 0.777) 1.388 4.231 ( 2.069 -1.350 -0.973) 2.656 4.231 ( 2.069 1.350 -0.973) 2.656 4.251 ( -0.186 -1.672 0.164) 1.691 4.251 ( -0.186 1.672 0.164) 1.691 4.325 ( 0.611 -0.392 0.323) 0.795 4.325 ( 0.611 0.392 0.323) 0.795 4.385 ( 0.266 -0.578 0.085) 0.642 4.385 ( 0.266 0.578 0.085) 0.642 4.482 ( 0.547 -2.586 -0.403) 2.674 4.482 ( 0.547 2.586 -0.403) 2.674 4.489 ( -0.338 -2.934 0.342) 2.973 4.489 ( -0.338 2.934 0.342) 2.973 4.565 ( -0.730 -0.769 0.216) 1.082 4.565 ( -0.730 0.769 0.216) 1.082 4.584 ( -0.915 -1.202 -0.230) 1.528 4.584 ( -0.915 1.202 -0.230) 1.528 4.683 ( -0.900 -0.179 -0.012) 0.918 4.683 ( -0.900 0.179 -0.012) 0.918 4.815 ( -0.589 -0.103 0.028) 0.599 4.815 ( -0.589 0.103 0.028) 0.599 4.869 ( -0.289 -0.129 0.137) 0.345 4.869 ( -0.289 0.129 0.137) 0.345 4.890 ( -0.050 -0.382 -0.174) 0.422 4.890 ( -0.050 0.382 -0.174) 0.422 5.079 ( 0.128 -0.229 0.052) 0.268 5.079 ( 0.128 0.229 0.052) 0.268 5.161 ( -0.325 -0.128 0.015) 0.350 5.161 ( -0.325 0.128 0.015) 0.350 5.271 ( -0.230 -0.273 0.007) 0.358 5.271 ( -0.230 0.273 0.007) 0.358 6.281 ( -0.085 -0.299 0.033) 0.313 6.281 ( -0.085 0.299 0.033) 0.313 6.284 ( -0.200 -0.327 -0.043) 0.386 6.284 ( -0.200 0.327 -0.043) 0.386 6.497 ( -0.397 -0.059 0.006) 0.402 6.497 ( -0.397 0.059 0.006) 0.402 8.486 ( 0.321 -0.681 1.219) 1.432 8.486 ( 0.321 0.681 1.219) 1.432 8.503 ( -0.058 -0.421 -1.365) 1.430 8.503 ( -0.058 0.421 -1.365) 1.430 8.625 ( 0.287 -0.149 0.150) 0.357 8.625 ( 0.287 0.149 0.150) 0.357 12.512 ( -0.024 -1.154 -0.045) 1.155 12.512 ( -0.024 1.154 -0.045) 1.155 12.535 ( -0.050 -1.276 0.048) 1.277 12.535 ( -0.050 1.276 0.048) 1.277 12.851 ( -0.287 -0.216 -0.075) 0.367 12.851 ( -0.287 0.216 -0.075) 0.367 12.896 ( -0.103 -0.146 -0.338) 0.382 12.896 ( -0.103 0.146 -0.338) 0.382 12.953 ( 0.076 -0.364 1.240) 1.295 12.953 ( 0.076 0.364 1.240) 1.295 12.994 ( 0.078 -0.316 -0.842) 0.903 12.994 ( 0.078 0.316 -0.842) 0.903 13.184 ( 1.032 -0.677 -0.042) 1.235 13.184 ( 1.032 0.677 -0.042) 1.235 13.229 ( -0.977 -0.687 0.045) 1.195 13.229 ( -0.977 0.687 0.045) 1.195 13.600 ( -0.169 -0.107 0.018) 0.201 13.600 ( -0.169 0.107 0.018) 0.201 13.636 ( -0.046 -0.160 -0.011) 0.167 13.636 ( -0.046 0.160 -0.011) 0.167 13.822 ( 0.186 -0.135 0.061) 0.238 13.822 ( 0.186 0.135 0.061) 0.238 13.847 ( 0.021 -0.110 -0.075) 0.135 13.847 ( 0.021 0.110 -0.075) 0.135 14.456 ( -0.158 -0.084 -0.001) 0.179 14.456 ( -0.158 0.084 -0.001) 0.179 14.821 ( 0.370 -0.482 0.033) 0.609 14.821 ( 0.370 0.482 0.033) 0.609 14.861 ( 0.306 -0.602 -0.026) 0.676 14.861 ( 0.306 0.602 -0.026) 0.676 =================== 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 3/10800 10.0 2.825 10.594 3.601 0.000 -2.060 0.000 3/10800 20.0 1.191 3.673 1.678 0.000 -0.878 0.000 3/10800 30.0 0.696 1.987 0.976 0.000 -0.481 0.000 3/10800 40.0 0.485 1.328 0.672 0.000 -0.318 0.000 3/10800 50.0 0.373 0.995 0.512 0.000 -0.235 0.000 3/10800 60.0 0.304 0.797 0.415 0.000 -0.187 0.000 3/10800 70.0 0.258 0.668 0.349 0.000 -0.155 0.000 3/10800 80.0 0.224 0.576 0.302 0.000 -0.133 0.000 3/10800 90.0 0.199 0.507 0.267 0.000 -0.116 0.000 3/10800 100.0 0.179 0.454 0.239 0.000 -0.103 0.000 3/10800 110.0 0.162 0.411 0.217 0.000 -0.093 0.000 3/10800 120.0 0.149 0.377 0.199 0.000 -0.085 0.000 3/10800 130.0 0.138 0.348 0.184 0.000 -0.078 0.000 3/10800 140.0 0.128 0.323 0.170 0.000 -0.072 0.000 3/10800 150.0 0.120 0.302 0.159 0.000 -0.067 0.000 3/10800 160.0 0.113 0.284 0.149 0.000 -0.063 0.000 3/10800 170.0 0.106 0.268 0.141 0.000 -0.059 0.000 3/10800 180.0 0.101 0.254 0.133 0.000 -0.056 0.000 3/10800 190.0 0.095 0.241 0.126 0.000 -0.053 0.000 3/10800 200.0 0.091 0.229 0.120 0.000 -0.050 0.000 3/10800 210.0 0.087 0.219 0.115 0.000 -0.048 0.000 3/10800 220.0 0.083 0.210 0.110 0.000 -0.046 0.000 3/10800 230.0 0.080 0.201 0.105 0.000 -0.044 0.000 3/10800 240.0 0.076 0.193 0.101 0.000 -0.042 0.000 3/10800 250.0 0.073 0.186 0.097 0.000 -0.040 0.000 3/10800 260.0 0.071 0.179 0.093 0.000 -0.039 0.000 3/10800 270.0 0.068 0.173 0.090 0.000 -0.037 0.000 3/10800 280.0 0.066 0.167 0.087 0.000 -0.036 0.000 3/10800 290.0 0.064 0.161 0.084 0.000 -0.035 0.000 3/10800 300.0 0.062 0.156 0.081 0.000 -0.034 0.000 3/10800 310.0 0.060 0.151 0.079 0.000 -0.032 0.000 3/10800 320.0 0.058 0.147 0.076 0.000 -0.031 0.000 3/10800 330.0 0.056 0.143 0.074 0.000 -0.031 0.000 3/10800 340.0 0.055 0.139 0.072 0.000 -0.030 0.000 3/10800 350.0 0.053 0.135 0.070 0.000 -0.029 0.000 3/10800 360.0 0.052 0.131 0.068 0.000 -0.028 0.000 3/10800 370.0 0.050 0.128 0.066 0.000 -0.027 0.000 3/10800 380.0 0.049 0.125 0.064 0.000 -0.027 0.000 3/10800 390.0 0.048 0.121 0.063 0.000 -0.026 0.000 3/10800 400.0 0.047 0.119 0.061 0.000 -0.025 0.000 3/10800 410.0 0.046 0.116 0.060 0.000 -0.025 0.000 3/10800 420.0 0.045 0.113 0.058 0.000 -0.024 0.000 3/10800 430.0 0.044 0.111 0.057 0.000 -0.023 0.000 3/10800 440.0 0.043 0.108 0.056 0.000 -0.023 0.000 3/10800 450.0 0.042 0.106 0.055 0.000 -0.022 0.000 3/10800 460.0 0.041 0.104 0.053 0.000 -0.022 0.000 3/10800 470.0 0.040 0.101 0.052 0.000 -0.021 0.000 3/10800 480.0 0.039 0.099 0.051 0.000 -0.021 0.000 3/10800 490.0 0.038 0.097 0.050 0.000 -0.021 0.000 3/10800 500.0 0.038 0.096 0.049 0.000 -0.020 0.000 3/10800 510.0 0.037 0.094 0.048 0.000 -0.020 0.000 3/10800 520.0 0.036 0.092 0.047 0.000 -0.019 0.000 3/10800 530.0 0.035 0.090 0.047 0.000 -0.019 0.000 3/10800 540.0 0.035 0.089 0.046 0.000 -0.019 0.000 3/10800 550.0 0.034 0.087 0.045 0.000 -0.018 0.000 3/10800 560.0 0.034 0.086 0.044 0.000 -0.018 0.000 3/10800 570.0 0.033 0.084 0.043 0.000 -0.018 0.000 3/10800 580.0 0.032 0.083 0.043 0.000 -0.017 0.000 3/10800 590.0 0.032 0.081 0.042 0.000 -0.017 0.000 3/10800 600.0 0.031 0.080 0.041 0.000 -0.017 0.000 3/10800 610.0 0.031 0.079 0.040 0.000 -0.017 0.000 3/10800 620.0 0.030 0.077 0.040 0.000 -0.016 0.000 3/10800 630.0 0.030 0.076 0.039 0.000 -0.016 0.000 3/10800 640.0 0.030 0.075 0.039 0.000 -0.016 0.000 3/10800 650.0 0.029 0.074 0.038 0.000 -0.016 0.000 3/10800 660.0 0.029 0.073 0.037 0.000 -0.015 0.000 3/10800 670.0 0.028 0.072 0.037 0.000 -0.015 0.000 3/10800 680.0 0.028 0.071 0.036 0.000 -0.015 0.000 3/10800 690.0 0.027 0.070 0.036 0.000 -0.015 0.000 3/10800 700.0 0.027 0.069 0.035 0.000 -0.014 0.000 3/10800 710.0 0.027 0.068 0.035 0.000 -0.014 0.000 3/10800 720.0 0.026 0.067 0.034 0.000 -0.014 0.000 3/10800 730.0 0.026 0.066 0.034 0.000 -0.014 0.000 3/10800 740.0 0.026 0.065 0.033 0.000 -0.014 0.000 3/10800 750.0 0.025 0.064 0.033 0.000 -0.014 0.000 3/10800 760.0 0.025 0.063 0.033 0.000 -0.013 0.000 3/10800 770.0 0.025 0.063 0.032 0.000 -0.013 0.000 3/10800 780.0 0.024 0.062 0.032 0.000 -0.013 0.000 3/10800 790.0 0.024 0.061 0.031 0.000 -0.013 0.000 3/10800 800.0 0.024 0.060 0.031 0.000 -0.013 0.000 3/10800 810.0 0.023 0.060 0.031 0.000 -0.013 0.000 3/10800 820.0 0.023 0.059 0.030 0.000 -0.012 0.000 3/10800 830.0 0.023 0.058 0.030 0.000 -0.012 0.000 3/10800 840.0 0.023 0.057 0.029 0.000 -0.012 0.000 3/10800 850.0 0.022 0.057 0.029 0.000 -0.012 0.000 3/10800 860.0 0.022 0.056 0.029 0.000 -0.012 0.000 3/10800 870.0 0.022 0.055 0.028 0.000 -0.012 0.000 3/10800 880.0 0.022 0.055 0.028 0.000 -0.012 0.000 3/10800 890.0 0.021 0.054 0.028 0.000 -0.011 0.000 3/10800 900.0 0.021 0.054 0.028 0.000 -0.011 0.000 3/10800 910.0 0.021 0.053 0.027 0.000 -0.011 0.000 3/10800 920.0 0.021 0.052 0.027 0.000 -0.011 0.000 3/10800 930.0 0.020 0.052 0.027 0.000 -0.011 0.000 3/10800 940.0 0.020 0.051 0.026 0.000 -0.011 0.000 3/10800 950.0 0.020 0.051 0.026 0.000 -0.011 0.000 3/10800 960.0 0.020 0.050 0.026 0.000 -0.011 0.000 3/10800 970.0 0.020 0.050 0.026 0.000 -0.010 0.000 3/10800 980.0 0.019 0.049 0.025 0.000 -0.010 0.000 3/10800 990.0 0.019 0.049 0.025 0.000 -0.010 0.000 3/10800 1000.0 0.019 0.048 0.025 0.000 -0.010 0.000 3/10800 Thermal conductivity related properties were written into "kappa-m562.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:06:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|