----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:08:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.695776679999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.863735630000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.461845800000001 Atomic positions (fractional): *1 P 0.82839548027606 0.92375483251236 0.65391992986822 30.974 *2 P 0.36443023519334 0.54436279807591 0.64391771303013 30.974 3 P 0.63556976480667 0.04436279807591 0.35608228696987 30.974 4 P 0.13556976480666 0.45563720192409 0.14391771303013 30.974 *5 P 0.46409455294958 0.75000000000000 0.33724700711782 30.974 6 P 0.53590544705042 0.25000000000000 0.66275299288218 30.974 7 P 0.03590544705042 0.25000000000000 0.83724700711782 30.974 8 P 0.96409455294958 0.75000000000000 0.16275299288218 30.974 *9 P 0.46459952152161 0.07610472992404 0.34753919161012 30.974 10 P 0.53540047847839 0.57610472992404 0.65246080838987 30.974 11 P 0.03540047847839 0.92389527007596 0.84753919161013 30.974 12 P 0.96459952152161 0.42389527007596 0.15246080838987 30.974 13 P 0.53540047847839 0.92389527007596 0.65246080838987 30.974 14 P 0.46459952152161 0.42389527007596 0.34753919161012 30.974 15 P 0.96459952152161 0.07610472992404 0.15246080838987 30.974 16 P 0.03540047847839 0.57610472992404 0.84753919161013 30.974 *17 P 0.43462334568667 0.25000000000000 0.21829229377379 30.974 18 P 0.56537665431333 0.75000000000000 0.78170770622621 30.974 19 P 0.06537665431333 0.75000000000000 0.71829229377379 30.974 20 P 0.93462334568667 0.25000000000000 0.28170770622621 30.974 *21 P 0.42289247507500 0.58352725989879 0.20608595349992 30.974 22 P 0.57710752492500 0.08352725989879 0.79391404650008 30.974 23 P 0.07710752492500 0.41647274010121 0.70608595349992 30.974 24 P 0.92289247507500 0.91647274010121 0.29391404650008 30.974 25 P 0.57710752492500 0.41647274010121 0.79391404650008 30.974 26 P 0.42289247507500 0.91647274010121 0.20608595349992 30.974 27 P 0.92289247507500 0.58352725989879 0.29391404650008 30.974 28 P 0.07710752492500 0.08352725989879 0.70608595349992 30.974 *29 P 0.07439606452875 0.25000000000000 0.41060797077344 30.974 30 P 0.92560393547125 0.75000000000000 0.58939202922656 30.974 31 P 0.42560393547125 0.75000000000000 0.91060797077344 30.974 32 P 0.57439606452875 0.25000000000000 0.08939202922656 30.974 *33 P 0.06386522993186 0.58046682635524 0.42800664930362 30.974 34 P 0.93613477006814 0.08046682635524 0.57199335069638 30.974 35 P 0.43613477006814 0.41953317364476 0.92800664930362 30.974 36 P 0.56386522993186 0.91953317364476 0.07199335069638 30.974 37 P 0.93613477006814 0.41953317364476 0.57199335069638 30.974 38 P 0.06386522993186 0.91953317364476 0.42800664930362 30.974 39 P 0.56386522993186 0.58046682635524 0.07199335069638 30.974 40 P 0.43613477006814 0.08046682635524 0.92800664930362 30.974 *41 P 0.16247282876206 0.75000000000000 0.35873227181373 30.974 42 P 0.83752717123794 0.25000000000000 0.64126772818627 30.974 43 P 0.33752717123794 0.25000000000000 0.85873227181373 30.974 44 P 0.66247282876206 0.75000000000000 0.14126772818627 30.974 45 P 0.17160451972394 0.07624516748764 0.34608007013178 30.974 46 P 0.82839548027606 0.57624516748764 0.65391992986822 30.974 47 P 0.32839548027606 0.92375483251236 0.84608007013178 30.974 48 P 0.67160451972394 0.42375483251236 0.15391992986822 30.974 49 P 0.63556976480667 0.45563720192409 0.35608228696987 30.974 50 P 0.17160451972394 0.42375483251236 0.34608007013178 30.974 51 P 0.67160451972394 0.07624516748764 0.15391992986822 30.974 52 P 0.32839548027606 0.57624516748764 0.84608007013178 30.974 53 P 0.13556976480666 0.04436279807591 0.14391771303013 30.974 54 P 0.86443023519333 0.54436279807591 0.85608228696987 30.974 55 P 0.36443023519334 0.95563720192409 0.64391771303013 30.974 56 P 0.86443023519333 0.95563720192409 0.85608228696987 30.974 *57 Hg 0.18715769917916 0.25000000000000 0.01325035664952 200.590 58 Hg 0.68715769917916 0.25000000000000 0.48674964335048 200.590 59 Hg 0.31284230082084 0.75000000000000 0.51325035664952 200.590 60 Hg 0.81284230082084 0.75000000000000 0.98674964335048 200.590 *61 Pb 0.17618751983264 0.75000000000000 0.09267134532752 207.200 62 Pb 0.82381248016736 0.25000000000000 0.90732865467248 207.200 63 Pb 0.32381248016736 0.25000000000000 0.59267134532752 207.200 64 Pb 0.67618751983264 0.75000000000000 0.40732865467248 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.695776679999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.863735630000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.461845800000001 Atomic positions (fractional): *1 P 0.82839548027606 0.92375483251236 0.65391992986822 30.974 > 1 *2 P 0.36443023519334 0.54436279807591 0.64391771303013 30.974 > 2 3 P 0.63556976480667 0.04436279807591 0.35608228696987 30.974 > 3 4 P 0.13556976480666 0.45563720192409 0.14391771303013 30.974 > 4 *5 P 0.46409455294958 0.75000000000000 0.33724700711782 30.974 > 5 6 P 0.53590544705042 0.25000000000000 0.66275299288218 30.974 > 6 7 P 0.03590544705042 0.25000000000000 0.83724700711782 30.974 > 7 8 P 0.96409455294958 0.75000000000000 0.16275299288218 30.974 > 8 *9 P 0.46459952152161 0.07610472992404 0.34753919161012 30.974 > 9 10 P 0.53540047847839 0.57610472992404 0.65246080838987 30.974 > 10 11 P 0.03540047847839 0.92389527007596 0.84753919161013 30.974 > 11 12 P 0.96459952152161 0.42389527007596 0.15246080838987 30.974 > 12 13 P 0.53540047847839 0.92389527007596 0.65246080838987 30.974 > 13 14 P 0.46459952152161 0.42389527007596 0.34753919161012 30.974 > 14 15 P 0.96459952152161 0.07610472992404 0.15246080838987 30.974 > 15 16 P 0.03540047847839 0.57610472992404 0.84753919161013 30.974 > 16 *17 P 0.43462334568667 0.25000000000000 0.21829229377379 30.974 > 17 18 P 0.56537665431333 0.75000000000000 0.78170770622621 30.974 > 18 19 P 0.06537665431333 0.75000000000000 0.71829229377379 30.974 > 19 20 P 0.93462334568667 0.25000000000000 0.28170770622621 30.974 > 20 *21 P 0.42289247507500 0.58352725989879 0.20608595349992 30.974 > 21 22 P 0.57710752492500 0.08352725989879 0.79391404650008 30.974 > 22 23 P 0.07710752492500 0.41647274010121 0.70608595349992 30.974 > 23 24 P 0.92289247507500 0.91647274010121 0.29391404650008 30.974 > 24 25 P 0.57710752492500 0.41647274010121 0.79391404650008 30.974 > 25 26 P 0.42289247507500 0.91647274010121 0.20608595349992 30.974 > 26 27 P 0.92289247507500 0.58352725989879 0.29391404650008 30.974 > 27 28 P 0.07710752492500 0.08352725989879 0.70608595349992 30.974 > 28 *29 P 0.07439606452875 0.25000000000000 0.41060797077344 30.974 > 29 30 P 0.92560393547125 0.75000000000000 0.58939202922656 30.974 > 30 31 P 0.42560393547125 0.75000000000000 0.91060797077344 30.974 > 31 32 P 0.57439606452875 0.25000000000000 0.08939202922656 30.974 > 32 *33 P 0.06386522993186 0.58046682635524 0.42800664930362 30.974 > 33 34 P 0.93613477006814 0.08046682635524 0.57199335069638 30.974 > 34 35 P 0.43613477006814 0.41953317364476 0.92800664930362 30.974 > 35 36 P 0.56386522993186 0.91953317364476 0.07199335069638 30.974 > 36 37 P 0.93613477006814 0.41953317364476 0.57199335069638 30.974 > 37 38 P 0.06386522993186 0.91953317364476 0.42800664930362 30.974 > 38 39 P 0.56386522993186 0.58046682635524 0.07199335069638 30.974 > 39 40 P 0.43613477006814 0.08046682635524 0.92800664930362 30.974 > 40 *41 P 0.16247282876206 0.75000000000000 0.35873227181373 30.974 > 41 42 P 0.83752717123794 0.25000000000000 0.64126772818627 30.974 > 42 43 P 0.33752717123794 0.25000000000000 0.85873227181373 30.974 > 43 44 P 0.66247282876206 0.75000000000000 0.14126772818627 30.974 > 44 45 P 0.17160451972394 0.07624516748764 0.34608007013178 30.974 > 45 46 P 0.82839548027606 0.57624516748764 0.65391992986822 30.974 > 46 47 P 0.32839548027606 0.92375483251236 0.84608007013178 30.974 > 47 48 P 0.67160451972394 0.42375483251236 0.15391992986822 30.974 > 48 49 P 0.63556976480667 0.45563720192409 0.35608228696987 30.974 > 49 50 P 0.17160451972394 0.42375483251236 0.34608007013178 30.974 > 50 51 P 0.67160451972394 0.07624516748764 0.15391992986822 30.974 > 51 52 P 0.32839548027606 0.57624516748764 0.84608007013178 30.974 > 52 53 P 0.13556976480666 0.04436279807591 0.14391771303013 30.974 > 53 54 P 0.86443023519333 0.54436279807591 0.85608228696987 30.974 > 54 55 P 0.36443023519334 0.95563720192409 0.64391771303013 30.974 > 55 56 P 0.86443023519333 0.95563720192409 0.85608228696987 30.974 > 56 *57 Hg 0.18715769917916 0.25000000000000 0.01325035664952 200.590 > 57 58 Hg 0.68715769917916 0.25000000000000 0.48674964335048 200.590 > 58 59 Hg 0.31284230082084 0.75000000000000 0.51325035664952 200.590 > 59 60 Hg 0.81284230082084 0.75000000000000 0.98674964335048 200.590 > 60 *61 Pb 0.17618751983264 0.75000000000000 0.09267134532752 207.200 > 61 62 Pb 0.82381248016736 0.25000000000000 0.90732865467248 207.200 > 62 63 Pb 0.32381248016736 0.25000000000000 0.59267134532752 207.200 > 63 64 Pb 0.67618751983264 0.75000000000000 0.40732865467248 207.200 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.695776679999998 0.000000000000000 0.000000000000000 b 0.000000000000000 19.727471260000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.461845800000001 Atomic positions (fractional): *1 P 0.82839548027606 0.46187741625618 0.65391992986822 30.974 > 1 2 P 0.82839548027606 0.96187741625618 0.65391992986822 30.974 > 1 *3 P 0.36443023519334 0.27218139903796 0.64391771303013 30.974 > 2 4 P 0.36443023519334 0.77218139903796 0.64391771303013 30.974 > 2 5 P 0.63556976480667 0.02218139903796 0.35608228696987 30.974 > 3 6 P 0.63556976480667 0.52218139903796 0.35608228696987 30.974 > 3 7 P 0.13556976480666 0.22781860096204 0.14391771303013 30.974 > 4 8 P 0.13556976480666 0.72781860096204 0.14391771303013 30.974 > 4 *9 P 0.46409455294958 0.37500000000000 0.33724700711782 30.974 > 5 10 P 0.46409455294958 0.87500000000000 0.33724700711782 30.974 > 5 11 P 0.53590544705042 0.12500000000000 0.66275299288218 30.974 > 6 12 P 0.53590544705042 0.62500000000000 0.66275299288218 30.974 > 6 13 P 0.03590544705042 0.12500000000000 0.83724700711782 30.974 > 7 14 P 0.03590544705042 0.62500000000000 0.83724700711782 30.974 > 7 15 P 0.96409455294958 0.37500000000000 0.16275299288218 30.974 > 8 16 P 0.96409455294958 0.87500000000000 0.16275299288218 30.974 > 8 *17 P 0.46459952152161 0.03805236496202 0.34753919161012 30.974 > 9 18 P 0.46459952152161 0.53805236496202 0.34753919161012 30.974 > 9 19 P 0.53540047847839 0.28805236496202 0.65246080838987 30.974 > 10 20 P 0.53540047847839 0.78805236496202 0.65246080838987 30.974 > 10 21 P 0.03540047847839 0.46194763503798 0.84753919161013 30.974 > 11 22 P 0.03540047847839 0.96194763503798 0.84753919161013 30.974 > 11 23 P 0.96459952152161 0.21194763503798 0.15246080838987 30.974 > 12 24 P 0.96459952152161 0.71194763503798 0.15246080838987 30.974 > 12 25 P 0.53540047847839 0.46194763503798 0.65246080838987 30.974 > 13 26 P 0.53540047847839 0.96194763503798 0.65246080838987 30.974 > 13 27 P 0.46459952152161 0.21194763503798 0.34753919161012 30.974 > 14 28 P 0.46459952152161 0.71194763503798 0.34753919161012 30.974 > 14 29 P 0.96459952152161 0.03805236496202 0.15246080838987 30.974 > 15 30 P 0.96459952152161 0.53805236496202 0.15246080838987 30.974 > 15 31 P 0.03540047847839 0.28805236496202 0.84753919161013 30.974 > 16 32 P 0.03540047847839 0.78805236496202 0.84753919161013 30.974 > 16 *33 P 0.43462334568667 0.12500000000000 0.21829229377379 30.974 > 17 34 P 0.43462334568667 0.62500000000000 0.21829229377379 30.974 > 17 35 P 0.56537665431333 0.37500000000000 0.78170770622621 30.974 > 18 36 P 0.56537665431333 0.87500000000000 0.78170770622621 30.974 > 18 37 P 0.06537665431333 0.37500000000000 0.71829229377379 30.974 > 19 38 P 0.06537665431333 0.87500000000000 0.71829229377379 30.974 > 19 39 P 0.93462334568667 0.12500000000000 0.28170770622621 30.974 > 20 40 P 0.93462334568667 0.62500000000000 0.28170770622621 30.974 > 20 *41 P 0.42289247507500 0.29176362994939 0.20608595349992 30.974 > 21 42 P 0.42289247507500 0.79176362994939 0.20608595349992 30.974 > 21 43 P 0.57710752492500 0.04176362994939 0.79391404650008 30.974 > 22 44 P 0.57710752492500 0.54176362994939 0.79391404650008 30.974 > 22 45 P 0.07710752492500 0.20823637005061 0.70608595349992 30.974 > 23 46 P 0.07710752492500 0.70823637005061 0.70608595349992 30.974 > 23 47 P 0.92289247507500 0.45823637005061 0.29391404650008 30.974 > 24 48 P 0.92289247507500 0.95823637005061 0.29391404650008 30.974 > 24 49 P 0.57710752492500 0.20823637005061 0.79391404650008 30.974 > 25 50 P 0.57710752492500 0.70823637005061 0.79391404650008 30.974 > 25 51 P 0.42289247507500 0.45823637005061 0.20608595349992 30.974 > 26 52 P 0.42289247507500 0.95823637005061 0.20608595349992 30.974 > 26 53 P 0.92289247507500 0.29176362994939 0.29391404650008 30.974 > 27 54 P 0.92289247507500 0.79176362994939 0.29391404650008 30.974 > 27 55 P 0.07710752492500 0.04176362994939 0.70608595349992 30.974 > 28 56 P 0.07710752492500 0.54176362994939 0.70608595349992 30.974 > 28 *57 P 0.07439606452875 0.12500000000000 0.41060797077344 30.974 > 29 58 P 0.07439606452875 0.62500000000000 0.41060797077344 30.974 > 29 59 P 0.92560393547125 0.37500000000000 0.58939202922656 30.974 > 30 60 P 0.92560393547125 0.87500000000000 0.58939202922656 30.974 > 30 61 P 0.42560393547125 0.37500000000000 0.91060797077344 30.974 > 31 62 P 0.42560393547125 0.87500000000000 0.91060797077344 30.974 > 31 63 P 0.57439606452875 0.12500000000000 0.08939202922656 30.974 > 32 64 P 0.57439606452875 0.62500000000000 0.08939202922656 30.974 > 32 *65 P 0.06386522993186 0.29023341317762 0.42800664930362 30.974 > 33 66 P 0.06386522993186 0.79023341317762 0.42800664930362 30.974 > 33 67 P 0.93613477006814 0.04023341317762 0.57199335069638 30.974 > 34 68 P 0.93613477006814 0.54023341317762 0.57199335069638 30.974 > 34 69 P 0.43613477006814 0.20976658682238 0.92800664930362 30.974 > 35 70 P 0.43613477006814 0.70976658682238 0.92800664930362 30.974 > 35 71 P 0.56386522993186 0.45976658682238 0.07199335069638 30.974 > 36 72 P 0.56386522993186 0.95976658682238 0.07199335069638 30.974 > 36 73 P 0.93613477006814 0.20976658682238 0.57199335069638 30.974 > 37 74 P 0.93613477006814 0.70976658682238 0.57199335069638 30.974 > 37 75 P 0.06386522993186 0.45976658682238 0.42800664930362 30.974 > 38 76 P 0.06386522993186 0.95976658682238 0.42800664930362 30.974 > 38 77 P 0.56386522993186 0.29023341317762 0.07199335069638 30.974 > 39 78 P 0.56386522993186 0.79023341317762 0.07199335069638 30.974 > 39 79 P 0.43613477006814 0.04023341317762 0.92800664930362 30.974 > 40 80 P 0.43613477006814 0.54023341317762 0.92800664930362 30.974 > 40 *81 P 0.16247282876206 0.37500000000000 0.35873227181373 30.974 > 41 82 P 0.16247282876206 0.87500000000000 0.35873227181373 30.974 > 41 83 P 0.83752717123794 0.12500000000000 0.64126772818627 30.974 > 42 84 P 0.83752717123794 0.62500000000000 0.64126772818627 30.974 > 42 85 P 0.33752717123794 0.12500000000000 0.85873227181373 30.974 > 43 86 P 0.33752717123794 0.62500000000000 0.85873227181373 30.974 > 43 87 P 0.66247282876206 0.37500000000000 0.14126772818627 30.974 > 44 88 P 0.66247282876206 0.87500000000000 0.14126772818627 30.974 > 44 89 P 0.17160451972394 0.03812258374382 0.34608007013178 30.974 > 45 90 P 0.17160451972394 0.53812258374382 0.34608007013178 30.974 > 45 91 P 0.82839548027606 0.28812258374382 0.65391992986822 30.974 > 46 92 P 0.82839548027606 0.78812258374382 0.65391992986822 30.974 > 46 93 P 0.32839548027606 0.46187741625618 0.84608007013178 30.974 > 47 94 P 0.32839548027606 0.96187741625618 0.84608007013178 30.974 > 47 95 P 0.67160451972394 0.21187741625618 0.15391992986822 30.974 > 48 96 P 0.67160451972394 0.71187741625618 0.15391992986822 30.974 > 48 97 P 0.63556976480667 0.22781860096204 0.35608228696987 30.974 > 49 98 P 0.63556976480667 0.72781860096204 0.35608228696987 30.974 > 49 99 P 0.17160451972394 0.21187741625618 0.34608007013178 30.974 > 50 100 P 0.17160451972394 0.71187741625618 0.34608007013178 30.974 > 50 101 P 0.67160451972394 0.03812258374382 0.15391992986822 30.974 > 51 102 P 0.67160451972394 0.53812258374382 0.15391992986822 30.974 > 51 103 P 0.32839548027606 0.28812258374382 0.84608007013178 30.974 > 52 104 P 0.32839548027606 0.78812258374382 0.84608007013178 30.974 > 52 105 P 0.13556976480666 0.02218139903796 0.14391771303013 30.974 > 53 106 P 0.13556976480666 0.52218139903796 0.14391771303013 30.974 > 53 107 P 0.86443023519333 0.27218139903796 0.85608228696987 30.974 > 54 108 P 0.86443023519333 0.77218139903796 0.85608228696987 30.974 > 54 109 P 0.36443023519334 0.47781860096204 0.64391771303013 30.974 > 55 110 P 0.36443023519334 0.97781860096204 0.64391771303013 30.974 > 55 111 P 0.86443023519333 0.47781860096204 0.85608228696987 30.974 > 56 112 P 0.86443023519333 0.97781860096204 0.85608228696987 30.974 > 56 *113 Hg 0.18715769917916 0.12500000000000 0.01325035664952 200.590 > 57 114 Hg 0.18715769917916 0.62500000000000 0.01325035664952 200.590 > 57 115 Hg 0.68715769917916 0.12500000000000 0.48674964335048 200.590 > 58 116 Hg 0.68715769917916 0.62500000000000 0.48674964335048 200.590 > 58 117 Hg 0.31284230082084 0.37500000000000 0.51325035664952 200.590 > 59 118 Hg 0.31284230082084 0.87500000000000 0.51325035664952 200.590 > 59 119 Hg 0.81284230082084 0.37500000000000 0.98674964335048 200.590 > 60 120 Hg 0.81284230082084 0.87500000000000 0.98674964335048 200.590 > 60 *121 Pb 0.17618751983264 0.37500000000000 0.09267134532752 207.200 > 61 122 Pb 0.17618751983264 0.87500000000000 0.09267134532752 207.200 > 61 123 Pb 0.82381248016736 0.12500000000000 0.90732865467248 207.200 > 62 124 Pb 0.82381248016736 0.62500000000000 0.90732865467248 207.200 > 62 125 Pb 0.32381248016736 0.12500000000000 0.59267134532752 207.200 > 63 126 Pb 0.32381248016736 0.62500000000000 0.59267134532752 207.200 > 63 127 Pb 0.67618751983264 0.37500000000000 0.40732865467248 207.200 > 64 128 Pb 0.67618751983264 0.87500000000000 0.40732865467248 207.200 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.6573810 0.0000000 0.0000000 0.0000000 16.9293428 0.0000000 0.0000000 0.0000000 14.9249593 -------------------------- Born effective charges -------------------------- 1 P 0.0870289 -0.1931040 0.0824757 -0.0206671 -0.3626158 -0.1727344 0.2109290 0.1411659 -0.0413309 2 P -0.7316233 -0.0883767 -0.1762600 -0.2629459 -2.5594972 0.3159533 -0.0825595 -0.3394708 -0.8632508 3 P -0.7316233 0.0883767 -0.1762600 0.2629459 -2.5594972 -0.3159533 -0.0825595 0.3394708 -0.8632508 4 P -0.7316233 -0.0883767 0.1762600 -0.2629459 -2.5594972 -0.3159533 0.0825595 0.3394708 -0.8632508 5 P -1.5772932 -0.0000000 -0.2289506 0.0000000 -1.0310295 0.0000000 -0.3686932 0.0000000 -1.4409610 6 P -1.5772932 -0.0000000 -0.2289506 0.0000000 -1.0310295 0.0000000 -0.3686932 0.0000000 -1.4409610 7 P -1.5772932 -0.0000000 0.2289506 0.0000000 -1.0310295 0.0000000 0.3686932 0.0000000 -1.4409610 8 P -1.5772932 -0.0000000 0.2289506 0.0000000 -1.0310295 0.0000000 0.3686932 0.0000000 -1.4409610 9 P 0.1478878 0.0244851 -0.2066883 -0.1175542 -0.3648136 -0.0271727 0.1210347 -0.4908607 -0.3796441 10 P 0.1478878 -0.0244851 -0.2066883 0.1175542 -0.3648136 0.0271727 0.1210347 0.4908607 -0.3796441 11 P 0.1478878 0.0244851 0.2066883 -0.1175542 -0.3648136 0.0271727 -0.1210347 0.4908607 -0.3796441 12 P 0.1478878 -0.0244851 0.2066883 0.1175542 -0.3648136 -0.0271727 -0.1210347 -0.4908607 -0.3796441 13 P 0.1478878 0.0244851 -0.2066883 -0.1175542 -0.3648136 -0.0271727 0.1210347 -0.4908607 -0.3796441 14 P 0.1478878 -0.0244851 -0.2066883 0.1175542 -0.3648136 0.0271727 0.1210347 0.4908607 -0.3796441 15 P 0.1478878 0.0244851 0.2066883 -0.1175542 -0.3648136 0.0271727 -0.1210347 0.4908607 -0.3796441 16 P 0.1478878 -0.0244851 0.2066883 0.1175542 -0.3648136 -0.0271727 -0.1210347 -0.4908607 -0.3796441 17 P -0.1868081 -0.0000000 0.2102392 0.0000000 -0.0843293 0.0000000 0.0949898 0.0000000 0.2251921 18 P -0.1868081 -0.0000000 0.2102392 0.0000000 -0.0843293 0.0000000 0.0949898 0.0000000 0.2251921 19 P -0.1868081 -0.0000000 -0.2102392 0.0000000 -0.0843293 0.0000000 -0.0949898 0.0000000 0.2251921 20 P -0.1868081 -0.0000000 -0.2102392 0.0000000 -0.0843293 0.0000000 -0.0949898 0.0000000 0.2251921 21 P -0.8792217 0.0092038 0.0403569 -0.1709779 0.1441647 0.4604664 0.0862785 0.4586859 0.1403326 22 P -0.8792217 -0.0092038 0.0403569 0.1709779 0.1441647 -0.4604664 0.0862785 -0.4586859 0.1403326 23 P -0.8792217 0.0092038 -0.0403569 -0.1709779 0.1441647 -0.4604664 -0.0862785 -0.4586859 0.1403326 24 P -0.8792217 -0.0092038 -0.0403569 0.1709779 0.1441647 0.4604664 -0.0862785 0.4586859 0.1403326 25 P -0.8792217 0.0092038 0.0403569 -0.1709779 0.1441647 0.4604664 0.0862785 0.4586859 0.1403326 26 P -0.8792217 -0.0092038 0.0403569 0.1709779 0.1441647 -0.4604664 0.0862785 -0.4586859 0.1403326 27 P -0.8792217 0.0092038 -0.0403569 -0.1709779 0.1441647 -0.4604664 -0.0862785 -0.4586859 0.1403326 28 P -0.8792217 -0.0092038 -0.0403569 0.1709779 0.1441647 0.4604664 -0.0862785 0.4586859 0.1403326 29 P -0.1960947 -0.0000000 -0.2829106 0.0000000 0.1308040 0.0000000 -0.2248508 0.0000000 0.2786078 30 P -0.1960947 -0.0000000 -0.2829106 0.0000000 0.1308040 0.0000000 -0.2248508 0.0000000 0.2786078 31 P -0.1960947 -0.0000000 0.2829106 0.0000000 0.1308040 0.0000000 0.2248508 0.0000000 0.2786078 32 P -0.1960947 -0.0000000 0.2829106 0.0000000 0.1308040 0.0000000 0.2248508 0.0000000 0.2786078 33 P -0.0094694 0.7188707 -0.7225936 0.6818185 0.7690551 -0.2806309 -0.2124531 -0.0823605 -0.2972075 34 P -0.0094694 -0.7188707 -0.7225936 -0.6818185 0.7690551 0.2806309 -0.2124531 0.0823605 -0.2972075 35 P -0.0094694 0.7188707 0.7225936 0.6818185 0.7690551 0.2806309 0.2124531 0.0823605 -0.2972075 36 P -0.0094694 -0.7188707 0.7225936 -0.6818185 0.7690551 -0.2806309 0.2124531 -0.0823605 -0.2972075 37 P -0.0094694 0.7188707 -0.7225936 0.6818185 0.7690551 -0.2806309 -0.2124531 -0.0823605 -0.2972075 38 P -0.0094694 -0.7188707 -0.7225936 -0.6818185 0.7690551 0.2806309 -0.2124531 0.0823605 -0.2972075 39 P -0.0094694 0.7188707 0.7225936 0.6818185 0.7690551 0.2806309 0.2124531 0.0823605 -0.2972075 40 P -0.0094694 -0.7188707 0.7225936 -0.6818185 0.7690551 -0.2806309 0.2124531 -0.0823605 -0.2972075 41 P -0.7584671 -0.0000000 0.9891509 0.0000000 -0.8539786 0.0000000 0.6894406 0.0000000 -2.1895416 42 P -0.7584671 -0.0000000 0.9891509 0.0000000 -0.8539786 0.0000000 0.6894406 0.0000000 -2.1895416 43 P -0.7584671 -0.0000000 -0.9891509 0.0000000 -0.8539786 0.0000000 -0.6894406 0.0000000 -2.1895416 44 P -0.7584671 -0.0000000 -0.9891509 0.0000000 -0.8539786 0.0000000 -0.6894406 0.0000000 -2.1895416 45 P 0.0870289 -0.1931040 0.0824757 -0.0206671 -0.3626158 -0.1727344 0.2109290 0.1411659 -0.0413309 46 P 0.0870289 0.1931040 0.0824757 0.0206671 -0.3626158 0.1727344 0.2109290 -0.1411659 -0.0413309 47 P 0.0870289 -0.1931040 -0.0824757 -0.0206671 -0.3626158 0.1727344 -0.2109290 -0.1411659 -0.0413309 48 P 0.0870289 0.1931040 -0.0824757 0.0206671 -0.3626158 -0.1727344 -0.2109290 0.1411659 -0.0413309 49 P -0.7316233 -0.0883767 -0.1762600 -0.2629459 -2.5594972 0.3159533 -0.0825595 -0.3394708 -0.8632508 50 P 0.0870289 0.1931040 0.0824757 0.0206671 -0.3626158 0.1727344 0.2109290 -0.1411659 -0.0413309 51 P 0.0870289 -0.1931040 -0.0824757 -0.0206671 -0.3626158 0.1727344 -0.2109290 -0.1411659 -0.0413309 52 P 0.0870289 0.1931040 -0.0824757 0.0206671 -0.3626158 -0.1727344 -0.2109290 0.1411659 -0.0413309 53 P -0.7316233 0.0883767 0.1762600 0.2629459 -2.5594972 0.3159533 0.0825595 -0.3394708 -0.8632508 54 P -0.7316233 -0.0883767 0.1762600 -0.2629459 -2.5594972 -0.3159533 0.0825595 0.3394708 -0.8632508 55 P -0.7316233 0.0883767 -0.1762600 0.2629459 -2.5594972 -0.3159533 -0.0825595 0.3394708 -0.8632508 56 P -0.7316233 0.0883767 0.1762600 0.2629459 -2.5594972 0.3159533 0.0825595 -0.3394708 -0.8632508 57 Hg 2.5945183 -0.0000000 -0.1601635 0.0000000 1.9162778 0.0000000 -0.0544941 0.0000000 2.6795321 58 Hg 2.5945183 -0.0000000 0.1601635 0.0000000 1.9162778 0.0000000 0.0544941 0.0000000 2.6795321 59 Hg 2.5945183 -0.0000000 0.1601635 0.0000000 1.9162778 0.0000000 0.0544941 0.0000000 2.6795321 60 Hg 2.5945183 -0.0000000 -0.1601635 0.0000000 1.9162778 0.0000000 -0.0544941 0.0000000 2.6795321 61 Pb 2.8949401 -0.0000000 -0.6218933 0.0000000 4.6696691 0.0000000 -0.2291795 0.0000000 3.3293718 62 Pb 2.8949401 -0.0000000 -0.6218933 0.0000000 4.6696691 0.0000000 -0.2291795 0.0000000 3.3293718 63 Pb 2.8949401 -0.0000000 0.6218933 0.0000000 4.6696691 0.0000000 0.2291795 0.0000000 3.3293718 64 Pb 2.8949401 -0.0000000 0.6218933 0.0000000 4.6696691 0.0000000 0.2291795 0.0000000 3.3293718 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4788 Number of blocks in projector: 4788 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: 1096 Use submatrix version of eigh solver. (1) Block: 500 / 1096 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 1096 / 1096 (2) Block: 250 / 596 (2) 234 eigenvectors found. (2) Block: 500 / 596 (2) 228 eigenvectors found. (2) Block: 596 / 596 (2) 85 eigenvectors found. (2) Complementary block size: 49 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 574 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 952 Use submatrix version of eigh solver. (1) Block: 500 / 952 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 952 / 952 (1) 442 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 952 Use submatrix version of eigh solver. (1) Block: 500 / 952 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 952 / 952 (1) 442 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 596 Use submatrix version of eigh solver. (1) Block: 596 / 596 (2) Block: 250 / 596 (2) 239 eigenvectors found. (2) Block: 500 / 596 (2) 239 eigenvectors found. (2) Block: 596 / 596 (2) 87 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 585 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 596 Use submatrix version of eigh solver. (1) Block: 596 / 596 (2) Block: 250 / 596 (2) 239 eigenvectors found. (2) Block: 500 / 596 (2) 239 eigenvectors found. (2) Block: 596 / 596 (2) 87 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 585 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 596 Use submatrix version of eigh solver. (1) Block: 596 / 596 (2) Block: 250 / 596 (2) 239 eigenvectors found. (2) Block: 500 / 596 (2) 239 eigenvectors found. (2) Block: 596 / 596 (2) 87 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 585 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4788, 4713), data: False |-- (596, 585), data: False |-- (596, 585), data: False |-- (596, 20), data: (596, 31) @ (31, 20) |-- (96, 87), data: True |-- (250, 239), data: True |-- (250, 239), data: True |-- (596, 585), data: False |-- (596, 585), data: False |-- (596, 20), data: (596, 31) @ (31, 20) |-- (96, 87), data: True |-- (250, 239), data: True |-- (250, 239), data: True |-- (596, 585), data: False |-- (596, 585), data: False |-- (596, 20), data: (596, 31) @ (31, 20) |-- (96, 87), data: True |-- (250, 239), data: True |-- (250, 239), data: True |-- (952, 942), data: False |-- (952, 10), data: (952, 20) @ (20, 10) |-- (452, 442), data: True |-- (500, 490), data: False |-- (500, 8), data: (500, 18) @ (18, 8) |-- (250, 242), data: True |-- (250, 240), data: True |-- (952, 942), data: False |-- (952, 10), data: (952, 20) @ (20, 10) |-- (452, 442), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True |-- (1096, 1074), data: False |-- (1096, 22), data: (1096, 44) @ (44, 22) |-- (596, 574), data: False |-- (596, 27), data: (596, 49) @ (49, 27) |-- (96, 85), data: True |-- (250, 228), data: True |-- (250, 234), data: True |-- (500, 478), data: False |-- (500, 22), data: (500, 44) @ (44, 22) |-- (250, 228), data: True |-- (250, 228), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 960 - Time: 1.257 Solver_block: 200 / 960 - Time: 1.140 Solver_block: 300 / 960 - Time: 1.130 Solver_block: 400 / 960 - Time: 1.128 Solver_block: 500 / 960 - Time: 1.128 Solver_block: 600 / 960 - Time: 1.139 Solver_block: 700 / 960 - Time: 1.124 Solver_block: 800 / 960 - Time: 1.123 Solver_block: 900 / 960 - Time: 1.125 Solver_block: 960 / 960 - Time: 0.749 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 11.383 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4788 Number of blocks in projector: 4788 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: 1096 Use submatrix version of eigh solver. (1) Block: 500 / 1096 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 1096 / 1096 (2) Block: 250 / 596 (2) 234 eigenvectors found. (2) Block: 500 / 596 (2) 228 eigenvectors found. (2) Block: 596 / 596 (2) 85 eigenvectors found. (2) Complementary block size: 49 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 574 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 952 Use submatrix version of eigh solver. (1) Block: 500 / 952 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 952 / 952 (1) 442 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 952 Use submatrix version of eigh solver. (1) Block: 500 / 952 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 952 / 952 (1) 442 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 596 Use submatrix version of eigh solver. (1) Block: 596 / 596 (2) Block: 250 / 596 (2) 239 eigenvectors found. (2) Block: 500 / 596 (2) 239 eigenvectors found. (2) Block: 596 / 596 (2) 87 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 585 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 596 Use submatrix version of eigh solver. (1) Block: 596 / 596 (2) Block: 250 / 596 (2) 239 eigenvectors found. (2) Block: 500 / 596 (2) 239 eigenvectors found. (2) Block: 596 / 596 (2) 87 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 585 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 596 Use submatrix version of eigh solver. (1) Block: 596 / 596 (2) Block: 250 / 596 (2) 239 eigenvectors found. (2) Block: 500 / 596 (2) 239 eigenvectors found. (2) Block: 596 / 596 (2) 87 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 585 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4788, 4713), data: False |-- (596, 585), data: False |-- (596, 585), data: False |-- (596, 20), data: (596, 31) @ (31, 20) |-- (96, 87), data: True |-- (250, 239), data: True |-- (250, 239), data: True |-- (596, 585), data: False |-- (596, 585), data: False |-- (596, 20), data: (596, 31) @ (31, 20) |-- (96, 87), data: True |-- (250, 239), data: True |-- (250, 239), data: True |-- (596, 585), data: False |-- (596, 585), data: False |-- (596, 20), data: (596, 31) @ (31, 20) |-- (96, 87), data: True |-- (250, 239), data: True |-- (250, 239), data: True |-- (952, 942), data: False |-- (952, 10), data: (952, 20) @ (20, 10) |-- (452, 442), data: True |-- (500, 490), data: False |-- (500, 8), data: (500, 18) @ (18, 8) |-- (250, 242), data: True |-- (250, 240), data: True |-- (952, 942), data: False |-- (952, 10), data: (952, 20) @ (20, 10) |-- (452, 442), data: True |-- (500, 490), data: False |-- (500, 10), data: (500, 20) @ (20, 10) |-- (250, 240), data: True |-- (250, 240), data: True |-- (1096, 1074), data: False |-- (1096, 22), data: (1096, 44) @ (44, 22) |-- (596, 574), data: False |-- (596, 27), data: (596, 49) @ (49, 27) |-- (96, 85), data: True |-- (250, 228), data: True |-- (250, 234), data: True |-- (500, 478), data: False |-- (500, 22), data: (500, 44) @ (44, 22) |-- (250, 228), data: True |-- (250, 228), 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 05:09:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:09:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.695776679999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.863735630000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.461845800000001 Atomic positions (fractional): 1 P 0.82839548027606 0.92375483251236 0.65391992986822 30.974 2 P 0.36443023519334 0.54436279807591 0.64391771303013 30.974 3 P 0.63556976480667 0.04436279807591 0.35608228696987 30.974 4 P 0.13556976480666 0.45563720192409 0.14391771303013 30.974 5 P 0.46409455294958 0.75000000000000 0.33724700711782 30.974 6 P 0.53590544705042 0.25000000000000 0.66275299288218 30.974 7 P 0.03590544705042 0.25000000000000 0.83724700711782 30.974 8 P 0.96409455294958 0.75000000000000 0.16275299288218 30.974 9 P 0.46459952152161 0.07610472992404 0.34753919161012 30.974 10 P 0.53540047847839 0.57610472992404 0.65246080838987 30.974 11 P 0.03540047847839 0.92389527007596 0.84753919161013 30.974 12 P 0.96459952152161 0.42389527007596 0.15246080838987 30.974 13 P 0.53540047847839 0.92389527007596 0.65246080838987 30.974 14 P 0.46459952152161 0.42389527007596 0.34753919161012 30.974 15 P 0.96459952152161 0.07610472992404 0.15246080838987 30.974 16 P 0.03540047847839 0.57610472992404 0.84753919161013 30.974 17 P 0.43462334568667 0.25000000000000 0.21829229377379 30.974 18 P 0.56537665431333 0.75000000000000 0.78170770622621 30.974 19 P 0.06537665431333 0.75000000000000 0.71829229377379 30.974 20 P 0.93462334568667 0.25000000000000 0.28170770622621 30.974 21 P 0.42289247507500 0.58352725989879 0.20608595349992 30.974 22 P 0.57710752492500 0.08352725989879 0.79391404650008 30.974 23 P 0.07710752492500 0.41647274010121 0.70608595349992 30.974 24 P 0.92289247507500 0.91647274010121 0.29391404650008 30.974 25 P 0.57710752492500 0.41647274010121 0.79391404650008 30.974 26 P 0.42289247507500 0.91647274010121 0.20608595349992 30.974 27 P 0.92289247507500 0.58352725989879 0.29391404650008 30.974 28 P 0.07710752492500 0.08352725989879 0.70608595349992 30.974 29 P 0.07439606452875 0.25000000000000 0.41060797077344 30.974 30 P 0.92560393547125 0.75000000000000 0.58939202922656 30.974 31 P 0.42560393547125 0.75000000000000 0.91060797077344 30.974 32 P 0.57439606452875 0.25000000000000 0.08939202922656 30.974 33 P 0.06386522993186 0.58046682635524 0.42800664930362 30.974 34 P 0.93613477006814 0.08046682635524 0.57199335069638 30.974 35 P 0.43613477006814 0.41953317364476 0.92800664930362 30.974 36 P 0.56386522993186 0.91953317364476 0.07199335069638 30.974 37 P 0.93613477006814 0.41953317364476 0.57199335069638 30.974 38 P 0.06386522993186 0.91953317364476 0.42800664930362 30.974 39 P 0.56386522993186 0.58046682635524 0.07199335069638 30.974 40 P 0.43613477006814 0.08046682635524 0.92800664930362 30.974 41 P 0.16247282876206 0.75000000000000 0.35873227181373 30.974 42 P 0.83752717123794 0.25000000000000 0.64126772818627 30.974 43 P 0.33752717123794 0.25000000000000 0.85873227181373 30.974 44 P 0.66247282876206 0.75000000000000 0.14126772818627 30.974 45 P 0.17160451972394 0.07624516748764 0.34608007013178 30.974 46 P 0.82839548027606 0.57624516748764 0.65391992986822 30.974 47 P 0.32839548027606 0.92375483251236 0.84608007013178 30.974 48 P 0.67160451972394 0.42375483251236 0.15391992986822 30.974 49 P 0.63556976480667 0.45563720192409 0.35608228696987 30.974 50 P 0.17160451972394 0.42375483251236 0.34608007013178 30.974 51 P 0.67160451972394 0.07624516748764 0.15391992986822 30.974 52 P 0.32839548027606 0.57624516748764 0.84608007013178 30.974 53 P 0.13556976480666 0.04436279807591 0.14391771303013 30.974 54 P 0.86443023519333 0.54436279807591 0.85608228696987 30.974 55 P 0.36443023519334 0.95563720192409 0.64391771303013 30.974 56 P 0.86443023519333 0.95563720192409 0.85608228696987 30.974 57 Hg 0.18715769917916 0.25000000000000 0.01325035664952 200.590 58 Hg 0.68715769917916 0.25000000000000 0.48674964335048 200.590 59 Hg 0.31284230082084 0.75000000000000 0.51325035664952 200.590 60 Hg 0.81284230082084 0.75000000000000 0.98674964335048 200.590 61 Pb 0.17618751983264 0.75000000000000 0.09267134532752 207.200 62 Pb 0.82381248016736 0.25000000000000 0.90732865467248 207.200 63 Pb 0.32381248016736 0.25000000000000 0.59267134532752 207.200 64 Pb 0.67618751983264 0.75000000000000 0.40732865467248 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.695776679999998 0.000000000000000 0.000000000000000 b 0.000000000000000 19.727471260000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.461845800000001 Atomic positions (fractional): 1 P 0.82839548027606 0.46187741625618 0.65391992986822 30.974 > 1 2 P 0.82839548027606 0.96187741625618 0.65391992986822 30.974 > 1 3 P 0.36443023519334 0.27218139903796 0.64391771303013 30.974 > 3 4 P 0.36443023519334 0.77218139903796 0.64391771303013 30.974 > 3 5 P 0.63556976480667 0.02218139903796 0.35608228696987 30.974 > 5 6 P 0.63556976480667 0.52218139903796 0.35608228696987 30.974 > 5 7 P 0.13556976480666 0.22781860096204 0.14391771303013 30.974 > 7 8 P 0.13556976480666 0.72781860096204 0.14391771303013 30.974 > 7 9 P 0.46409455294958 0.37500000000000 0.33724700711782 30.974 > 9 10 P 0.46409455294958 0.87500000000000 0.33724700711782 30.974 > 9 11 P 0.53590544705042 0.12500000000000 0.66275299288218 30.974 > 11 12 P 0.53590544705042 0.62500000000000 0.66275299288218 30.974 > 11 13 P 0.03590544705042 0.12500000000000 0.83724700711782 30.974 > 13 14 P 0.03590544705042 0.62500000000000 0.83724700711782 30.974 > 13 15 P 0.96409455294958 0.37500000000000 0.16275299288218 30.974 > 15 16 P 0.96409455294958 0.87500000000000 0.16275299288218 30.974 > 15 17 P 0.46459952152161 0.03805236496202 0.34753919161012 30.974 > 17 18 P 0.46459952152161 0.53805236496202 0.34753919161012 30.974 > 17 19 P 0.53540047847839 0.28805236496202 0.65246080838987 30.974 > 19 20 P 0.53540047847839 0.78805236496202 0.65246080838987 30.974 > 19 21 P 0.03540047847839 0.46194763503798 0.84753919161013 30.974 > 21 22 P 0.03540047847839 0.96194763503798 0.84753919161013 30.974 > 21 23 P 0.96459952152161 0.21194763503798 0.15246080838987 30.974 > 23 24 P 0.96459952152161 0.71194763503798 0.15246080838987 30.974 > 23 25 P 0.53540047847839 0.46194763503798 0.65246080838987 30.974 > 25 26 P 0.53540047847839 0.96194763503798 0.65246080838987 30.974 > 25 27 P 0.46459952152161 0.21194763503798 0.34753919161012 30.974 > 27 28 P 0.46459952152161 0.71194763503798 0.34753919161012 30.974 > 27 29 P 0.96459952152161 0.03805236496202 0.15246080838987 30.974 > 29 30 P 0.96459952152161 0.53805236496202 0.15246080838987 30.974 > 29 31 P 0.03540047847839 0.28805236496202 0.84753919161013 30.974 > 31 32 P 0.03540047847839 0.78805236496202 0.84753919161013 30.974 > 31 33 P 0.43462334568667 0.12500000000000 0.21829229377379 30.974 > 33 34 P 0.43462334568667 0.62500000000000 0.21829229377379 30.974 > 33 35 P 0.56537665431333 0.37500000000000 0.78170770622621 30.974 > 35 36 P 0.56537665431333 0.87500000000000 0.78170770622621 30.974 > 35 37 P 0.06537665431333 0.37500000000000 0.71829229377379 30.974 > 37 38 P 0.06537665431333 0.87500000000000 0.71829229377379 30.974 > 37 39 P 0.93462334568667 0.12500000000000 0.28170770622621 30.974 > 39 40 P 0.93462334568667 0.62500000000000 0.28170770622621 30.974 > 39 41 P 0.42289247507500 0.29176362994939 0.20608595349992 30.974 > 41 42 P 0.42289247507500 0.79176362994939 0.20608595349992 30.974 > 41 43 P 0.57710752492500 0.04176362994939 0.79391404650008 30.974 > 43 44 P 0.57710752492500 0.54176362994939 0.79391404650008 30.974 > 43 45 P 0.07710752492500 0.20823637005061 0.70608595349992 30.974 > 45 46 P 0.07710752492500 0.70823637005061 0.70608595349992 30.974 > 45 47 P 0.92289247507500 0.45823637005061 0.29391404650008 30.974 > 47 48 P 0.92289247507500 0.95823637005061 0.29391404650008 30.974 > 47 49 P 0.57710752492500 0.20823637005061 0.79391404650008 30.974 > 49 50 P 0.57710752492500 0.70823637005061 0.79391404650008 30.974 > 49 51 P 0.42289247507500 0.45823637005061 0.20608595349992 30.974 > 51 52 P 0.42289247507500 0.95823637005061 0.20608595349992 30.974 > 51 53 P 0.92289247507500 0.29176362994939 0.29391404650008 30.974 > 53 54 P 0.92289247507500 0.79176362994939 0.29391404650008 30.974 > 53 55 P 0.07710752492500 0.04176362994939 0.70608595349992 30.974 > 55 56 P 0.07710752492500 0.54176362994939 0.70608595349992 30.974 > 55 57 P 0.07439606452875 0.12500000000000 0.41060797077344 30.974 > 57 58 P 0.07439606452875 0.62500000000000 0.41060797077344 30.974 > 57 59 P 0.92560393547125 0.37500000000000 0.58939202922656 30.974 > 59 60 P 0.92560393547125 0.87500000000000 0.58939202922656 30.974 > 59 61 P 0.42560393547125 0.37500000000000 0.91060797077344 30.974 > 61 62 P 0.42560393547125 0.87500000000000 0.91060797077344 30.974 > 61 63 P 0.57439606452875 0.12500000000000 0.08939202922656 30.974 > 63 64 P 0.57439606452875 0.62500000000000 0.08939202922656 30.974 > 63 65 P 0.06386522993186 0.29023341317762 0.42800664930362 30.974 > 65 66 P 0.06386522993186 0.79023341317762 0.42800664930362 30.974 > 65 67 P 0.93613477006814 0.04023341317762 0.57199335069638 30.974 > 67 68 P 0.93613477006814 0.54023341317762 0.57199335069638 30.974 > 67 69 P 0.43613477006814 0.20976658682238 0.92800664930362 30.974 > 69 70 P 0.43613477006814 0.70976658682238 0.92800664930362 30.974 > 69 71 P 0.56386522993186 0.45976658682238 0.07199335069638 30.974 > 71 72 P 0.56386522993186 0.95976658682238 0.07199335069638 30.974 > 71 73 P 0.93613477006814 0.20976658682238 0.57199335069638 30.974 > 73 74 P 0.93613477006814 0.70976658682238 0.57199335069638 30.974 > 73 75 P 0.06386522993186 0.45976658682238 0.42800664930362 30.974 > 75 76 P 0.06386522993186 0.95976658682238 0.42800664930362 30.974 > 75 77 P 0.56386522993186 0.29023341317762 0.07199335069638 30.974 > 77 78 P 0.56386522993186 0.79023341317762 0.07199335069638 30.974 > 77 79 P 0.43613477006814 0.04023341317762 0.92800664930362 30.974 > 79 80 P 0.43613477006814 0.54023341317762 0.92800664930362 30.974 > 79 81 P 0.16247282876206 0.37500000000000 0.35873227181373 30.974 > 81 82 P 0.16247282876206 0.87500000000000 0.35873227181373 30.974 > 81 83 P 0.83752717123794 0.12500000000000 0.64126772818627 30.974 > 83 84 P 0.83752717123794 0.62500000000000 0.64126772818627 30.974 > 83 85 P 0.33752717123794 0.12500000000000 0.85873227181373 30.974 > 85 86 P 0.33752717123794 0.62500000000000 0.85873227181373 30.974 > 85 87 P 0.66247282876206 0.37500000000000 0.14126772818627 30.974 > 87 88 P 0.66247282876206 0.87500000000000 0.14126772818627 30.974 > 87 89 P 0.17160451972394 0.03812258374382 0.34608007013178 30.974 > 89 90 P 0.17160451972394 0.53812258374382 0.34608007013178 30.974 > 89 91 P 0.82839548027606 0.28812258374382 0.65391992986822 30.974 > 91 92 P 0.82839548027606 0.78812258374382 0.65391992986822 30.974 > 91 93 P 0.32839548027606 0.46187741625618 0.84608007013178 30.974 > 93 94 P 0.32839548027606 0.96187741625618 0.84608007013178 30.974 > 93 95 P 0.67160451972394 0.21187741625618 0.15391992986822 30.974 > 95 96 P 0.67160451972394 0.71187741625618 0.15391992986822 30.974 > 95 97 P 0.63556976480667 0.22781860096204 0.35608228696987 30.974 > 97 98 P 0.63556976480667 0.72781860096204 0.35608228696987 30.974 > 97 99 P 0.17160451972394 0.21187741625618 0.34608007013178 30.974 > 99 100 P 0.17160451972394 0.71187741625618 0.34608007013178 30.974 > 99 101 P 0.67160451972394 0.03812258374382 0.15391992986822 30.974 > 101 102 P 0.67160451972394 0.53812258374382 0.15391992986822 30.974 > 101 103 P 0.32839548027606 0.28812258374382 0.84608007013178 30.974 > 103 104 P 0.32839548027606 0.78812258374382 0.84608007013178 30.974 > 103 105 P 0.13556976480666 0.02218139903796 0.14391771303013 30.974 > 105 106 P 0.13556976480666 0.52218139903796 0.14391771303013 30.974 > 105 107 P 0.86443023519333 0.27218139903796 0.85608228696987 30.974 > 107 108 P 0.86443023519333 0.77218139903796 0.85608228696987 30.974 > 107 109 P 0.36443023519334 0.47781860096204 0.64391771303013 30.974 > 109 110 P 0.36443023519334 0.97781860096204 0.64391771303013 30.974 > 109 111 P 0.86443023519333 0.47781860096204 0.85608228696987 30.974 > 111 112 P 0.86443023519333 0.97781860096204 0.85608228696987 30.974 > 111 113 Hg 0.18715769917916 0.12500000000000 0.01325035664952 200.590 > 113 114 Hg 0.18715769917916 0.62500000000000 0.01325035664952 200.590 > 113 115 Hg 0.68715769917916 0.12500000000000 0.48674964335048 200.590 > 115 116 Hg 0.68715769917916 0.62500000000000 0.48674964335048 200.590 > 115 117 Hg 0.31284230082084 0.37500000000000 0.51325035664952 200.590 > 117 118 Hg 0.31284230082084 0.87500000000000 0.51325035664952 200.590 > 117 119 Hg 0.81284230082084 0.37500000000000 0.98674964335048 200.590 > 119 120 Hg 0.81284230082084 0.87500000000000 0.98674964335048 200.590 > 119 121 Pb 0.17618751983264 0.37500000000000 0.09267134532752 207.200 > 121 122 Pb 0.17618751983264 0.87500000000000 0.09267134532752 207.200 > 121 123 Pb 0.82381248016736 0.12500000000000 0.90732865467248 207.200 > 123 124 Pb 0.82381248016736 0.62500000000000 0.90732865467248 207.200 > 123 125 Pb 0.32381248016736 0.12500000000000 0.59267134532752 207.200 > 125 126 Pb 0.32381248016736 0.62500000000000 0.59267134532752 207.200 > 125 127 Pb 0.67618751983264 0.37500000000000 0.40732865467248 207.200 > 127 128 Pb 0.67618751983264 0.87500000000000 0.40732865467248 207.200 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.6573810 0.0000000 0.0000000 0.0000000 16.9293428 0.0000000 0.0000000 0.0000000 14.9249593 -------------------------- Born effective charges -------------------------- 1 P 0.0870289 -0.1931040 0.0824757 -0.0206671 -0.3626158 -0.1727344 0.2109290 0.1411659 -0.0413309 2 P -0.7316233 -0.0883767 -0.1762600 -0.2629459 -2.5594972 0.3159533 -0.0825595 -0.3394708 -0.8632508 3 P -0.7316233 0.0883767 -0.1762600 0.2629459 -2.5594972 -0.3159533 -0.0825595 0.3394708 -0.8632508 4 P -0.7316233 -0.0883767 0.1762600 -0.2629459 -2.5594972 -0.3159533 0.0825595 0.3394708 -0.8632508 5 P -1.5772932 -0.0000000 -0.2289506 0.0000000 -1.0310295 0.0000000 -0.3686932 0.0000000 -1.4409610 6 P -1.5772932 -0.0000000 -0.2289506 0.0000000 -1.0310295 0.0000000 -0.3686932 0.0000000 -1.4409610 7 P -1.5772932 -0.0000000 0.2289506 0.0000000 -1.0310295 0.0000000 0.3686932 0.0000000 -1.4409610 8 P -1.5772932 -0.0000000 0.2289506 0.0000000 -1.0310295 0.0000000 0.3686932 0.0000000 -1.4409610 9 P 0.1478878 0.0244851 -0.2066883 -0.1175542 -0.3648136 -0.0271727 0.1210347 -0.4908607 -0.3796441 10 P 0.1478878 -0.0244851 -0.2066883 0.1175542 -0.3648136 0.0271727 0.1210347 0.4908607 -0.3796441 11 P 0.1478878 0.0244851 0.2066883 -0.1175542 -0.3648136 0.0271727 -0.1210347 0.4908607 -0.3796441 12 P 0.1478878 -0.0244851 0.2066883 0.1175542 -0.3648136 -0.0271727 -0.1210347 -0.4908607 -0.3796441 13 P 0.1478878 0.0244851 -0.2066883 -0.1175542 -0.3648136 -0.0271727 0.1210347 -0.4908607 -0.3796441 14 P 0.1478878 -0.0244851 -0.2066883 0.1175542 -0.3648136 0.0271727 0.1210347 0.4908607 -0.3796441 15 P 0.1478878 0.0244851 0.2066883 -0.1175542 -0.3648136 0.0271727 -0.1210347 0.4908607 -0.3796441 16 P 0.1478878 -0.0244851 0.2066883 0.1175542 -0.3648136 -0.0271727 -0.1210347 -0.4908607 -0.3796441 17 P -0.1868081 -0.0000000 0.2102392 0.0000000 -0.0843293 0.0000000 0.0949898 0.0000000 0.2251921 18 P -0.1868081 -0.0000000 0.2102392 0.0000000 -0.0843293 0.0000000 0.0949898 0.0000000 0.2251921 19 P -0.1868081 -0.0000000 -0.2102392 0.0000000 -0.0843293 0.0000000 -0.0949898 0.0000000 0.2251921 20 P -0.1868081 -0.0000000 -0.2102392 0.0000000 -0.0843293 0.0000000 -0.0949898 0.0000000 0.2251921 21 P -0.8792217 0.0092038 0.0403569 -0.1709779 0.1441647 0.4604664 0.0862785 0.4586859 0.1403326 22 P -0.8792217 -0.0092038 0.0403569 0.1709779 0.1441647 -0.4604664 0.0862785 -0.4586859 0.1403326 23 P -0.8792217 0.0092038 -0.0403569 -0.1709779 0.1441647 -0.4604664 -0.0862785 -0.4586859 0.1403326 24 P -0.8792217 -0.0092038 -0.0403569 0.1709779 0.1441647 0.4604664 -0.0862785 0.4586859 0.1403326 25 P -0.8792217 0.0092038 0.0403569 -0.1709779 0.1441647 0.4604664 0.0862785 0.4586859 0.1403326 26 P -0.8792217 -0.0092038 0.0403569 0.1709779 0.1441647 -0.4604664 0.0862785 -0.4586859 0.1403326 27 P -0.8792217 0.0092038 -0.0403569 -0.1709779 0.1441647 -0.4604664 -0.0862785 -0.4586859 0.1403326 28 P -0.8792217 -0.0092038 -0.0403569 0.1709779 0.1441647 0.4604664 -0.0862785 0.4586859 0.1403326 29 P -0.1960947 -0.0000000 -0.2829106 0.0000000 0.1308040 0.0000000 -0.2248508 0.0000000 0.2786078 30 P -0.1960947 -0.0000000 -0.2829106 0.0000000 0.1308040 0.0000000 -0.2248508 0.0000000 0.2786078 31 P -0.1960947 -0.0000000 0.2829106 0.0000000 0.1308040 0.0000000 0.2248508 0.0000000 0.2786078 32 P -0.1960947 -0.0000000 0.2829106 0.0000000 0.1308040 0.0000000 0.2248508 0.0000000 0.2786078 33 P -0.0094694 0.7188707 -0.7225936 0.6818185 0.7690551 -0.2806309 -0.2124531 -0.0823605 -0.2972075 34 P -0.0094694 -0.7188707 -0.7225936 -0.6818185 0.7690551 0.2806309 -0.2124531 0.0823605 -0.2972075 35 P -0.0094694 0.7188707 0.7225936 0.6818185 0.7690551 0.2806309 0.2124531 0.0823605 -0.2972075 36 P -0.0094694 -0.7188707 0.7225936 -0.6818185 0.7690551 -0.2806309 0.2124531 -0.0823605 -0.2972075 37 P -0.0094694 0.7188707 -0.7225936 0.6818185 0.7690551 -0.2806309 -0.2124531 -0.0823605 -0.2972075 38 P -0.0094694 -0.7188707 -0.7225936 -0.6818185 0.7690551 0.2806309 -0.2124531 0.0823605 -0.2972075 39 P -0.0094694 0.7188707 0.7225936 0.6818185 0.7690551 0.2806309 0.2124531 0.0823605 -0.2972075 40 P -0.0094694 -0.7188707 0.7225936 -0.6818185 0.7690551 -0.2806309 0.2124531 -0.0823605 -0.2972075 41 P -0.7584671 -0.0000000 0.9891509 0.0000000 -0.8539786 0.0000000 0.6894406 0.0000000 -2.1895416 42 P -0.7584671 -0.0000000 0.9891509 0.0000000 -0.8539786 0.0000000 0.6894406 0.0000000 -2.1895416 43 P -0.7584671 -0.0000000 -0.9891509 0.0000000 -0.8539786 0.0000000 -0.6894406 0.0000000 -2.1895416 44 P -0.7584671 -0.0000000 -0.9891509 0.0000000 -0.8539786 0.0000000 -0.6894406 0.0000000 -2.1895416 45 P 0.0870289 -0.1931040 0.0824757 -0.0206671 -0.3626158 -0.1727344 0.2109290 0.1411659 -0.0413309 46 P 0.0870289 0.1931040 0.0824757 0.0206671 -0.3626158 0.1727344 0.2109290 -0.1411659 -0.0413309 47 P 0.0870289 -0.1931040 -0.0824757 -0.0206671 -0.3626158 0.1727344 -0.2109290 -0.1411659 -0.0413309 48 P 0.0870289 0.1931040 -0.0824757 0.0206671 -0.3626158 -0.1727344 -0.2109290 0.1411659 -0.0413309 49 P -0.7316233 -0.0883767 -0.1762600 -0.2629459 -2.5594972 0.3159533 -0.0825595 -0.3394708 -0.8632508 50 P 0.0870289 0.1931040 0.0824757 0.0206671 -0.3626158 0.1727344 0.2109290 -0.1411659 -0.0413309 51 P 0.0870289 -0.1931040 -0.0824757 -0.0206671 -0.3626158 0.1727344 -0.2109290 -0.1411659 -0.0413309 52 P 0.0870289 0.1931040 -0.0824757 0.0206671 -0.3626158 -0.1727344 -0.2109290 0.1411659 -0.0413309 53 P -0.7316233 0.0883767 0.1762600 0.2629459 -2.5594972 0.3159533 0.0825595 -0.3394708 -0.8632508 54 P -0.7316233 -0.0883767 0.1762600 -0.2629459 -2.5594972 -0.3159533 0.0825595 0.3394708 -0.8632508 55 P -0.7316233 0.0883767 -0.1762600 0.2629459 -2.5594972 -0.3159533 -0.0825595 0.3394708 -0.8632508 56 P -0.7316233 0.0883767 0.1762600 0.2629459 -2.5594972 0.3159533 0.0825595 -0.3394708 -0.8632508 57 Hg 2.5945183 -0.0000000 -0.1601635 0.0000000 1.9162778 0.0000000 -0.0544941 0.0000000 2.6795321 58 Hg 2.5945183 -0.0000000 0.1601635 0.0000000 1.9162778 0.0000000 0.0544941 0.0000000 2.6795321 59 Hg 2.5945183 -0.0000000 0.1601635 0.0000000 1.9162778 0.0000000 0.0544941 0.0000000 2.6795321 60 Hg 2.5945183 -0.0000000 -0.1601635 0.0000000 1.9162778 0.0000000 -0.0544941 0.0000000 2.6795321 61 Pb 2.8949401 -0.0000000 -0.6218933 0.0000000 4.6696691 0.0000000 -0.2291795 0.0000000 3.3293718 62 Pb 2.8949401 -0.0000000 -0.6218933 0.0000000 4.6696691 0.0000000 -0.2291795 0.0000000 3.3293718 63 Pb 2.8949401 -0.0000000 0.6218933 0.0000000 4.6696691 0.0000000 0.2291795 0.0000000 3.3293718 64 Pb 2.8949401 -0.0000000 0.6218933 0.0000000 4.6696691 0.0000000 0.2291795 0.0000000 3.3293718 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:10:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:10:45]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.695776679999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.863735630000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.461845800000001 Atomic positions (fractional): 1 P 0.82839548027606 0.92375483251236 0.65391992986822 30.974 2 P 0.36443023519334 0.54436279807591 0.64391771303013 30.974 3 P 0.63556976480667 0.04436279807591 0.35608228696987 30.974 4 P 0.13556976480666 0.45563720192409 0.14391771303013 30.974 5 P 0.46409455294958 0.75000000000000 0.33724700711782 30.974 6 P 0.53590544705042 0.25000000000000 0.66275299288218 30.974 7 P 0.03590544705042 0.25000000000000 0.83724700711782 30.974 8 P 0.96409455294958 0.75000000000000 0.16275299288218 30.974 9 P 0.46459952152161 0.07610472992404 0.34753919161012 30.974 10 P 0.53540047847839 0.57610472992404 0.65246080838987 30.974 11 P 0.03540047847839 0.92389527007596 0.84753919161013 30.974 12 P 0.96459952152161 0.42389527007596 0.15246080838987 30.974 13 P 0.53540047847839 0.92389527007596 0.65246080838987 30.974 14 P 0.46459952152161 0.42389527007596 0.34753919161012 30.974 15 P 0.96459952152161 0.07610472992404 0.15246080838987 30.974 16 P 0.03540047847839 0.57610472992404 0.84753919161013 30.974 17 P 0.43462334568667 0.25000000000000 0.21829229377379 30.974 18 P 0.56537665431333 0.75000000000000 0.78170770622621 30.974 19 P 0.06537665431333 0.75000000000000 0.71829229377379 30.974 20 P 0.93462334568667 0.25000000000000 0.28170770622621 30.974 21 P 0.42289247507500 0.58352725989879 0.20608595349992 30.974 22 P 0.57710752492500 0.08352725989879 0.79391404650008 30.974 23 P 0.07710752492500 0.41647274010121 0.70608595349992 30.974 24 P 0.92289247507500 0.91647274010121 0.29391404650008 30.974 25 P 0.57710752492500 0.41647274010121 0.79391404650008 30.974 26 P 0.42289247507500 0.91647274010121 0.20608595349992 30.974 27 P 0.92289247507500 0.58352725989879 0.29391404650008 30.974 28 P 0.07710752492500 0.08352725989879 0.70608595349992 30.974 29 P 0.07439606452875 0.25000000000000 0.41060797077344 30.974 30 P 0.92560393547125 0.75000000000000 0.58939202922656 30.974 31 P 0.42560393547125 0.75000000000000 0.91060797077344 30.974 32 P 0.57439606452875 0.25000000000000 0.08939202922656 30.974 33 P 0.06386522993186 0.58046682635524 0.42800664930362 30.974 34 P 0.93613477006814 0.08046682635524 0.57199335069638 30.974 35 P 0.43613477006814 0.41953317364476 0.92800664930362 30.974 36 P 0.56386522993186 0.91953317364476 0.07199335069638 30.974 37 P 0.93613477006814 0.41953317364476 0.57199335069638 30.974 38 P 0.06386522993186 0.91953317364476 0.42800664930362 30.974 39 P 0.56386522993186 0.58046682635524 0.07199335069638 30.974 40 P 0.43613477006814 0.08046682635524 0.92800664930362 30.974 41 P 0.16247282876206 0.75000000000000 0.35873227181373 30.974 42 P 0.83752717123794 0.25000000000000 0.64126772818627 30.974 43 P 0.33752717123794 0.25000000000000 0.85873227181373 30.974 44 P 0.66247282876206 0.75000000000000 0.14126772818627 30.974 45 P 0.17160451972394 0.07624516748764 0.34608007013178 30.974 46 P 0.82839548027606 0.57624516748764 0.65391992986822 30.974 47 P 0.32839548027606 0.92375483251236 0.84608007013178 30.974 48 P 0.67160451972394 0.42375483251236 0.15391992986822 30.974 49 P 0.63556976480667 0.45563720192409 0.35608228696987 30.974 50 P 0.17160451972394 0.42375483251236 0.34608007013178 30.974 51 P 0.67160451972394 0.07624516748764 0.15391992986822 30.974 52 P 0.32839548027606 0.57624516748764 0.84608007013178 30.974 53 P 0.13556976480666 0.04436279807591 0.14391771303013 30.974 54 P 0.86443023519333 0.54436279807591 0.85608228696987 30.974 55 P 0.36443023519334 0.95563720192409 0.64391771303013 30.974 56 P 0.86443023519333 0.95563720192409 0.85608228696987 30.974 57 Hg 0.18715769917916 0.25000000000000 0.01325035664952 200.590 58 Hg 0.68715769917916 0.25000000000000 0.48674964335048 200.590 59 Hg 0.31284230082084 0.75000000000000 0.51325035664952 200.590 60 Hg 0.81284230082084 0.75000000000000 0.98674964335048 200.590 61 Pb 0.17618751983264 0.75000000000000 0.09267134532752 207.200 62 Pb 0.82381248016736 0.25000000000000 0.90732865467248 207.200 63 Pb 0.32381248016736 0.25000000000000 0.59267134532752 207.200 64 Pb 0.67618751983264 0.75000000000000 0.40732865467248 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.695776679999998 0.000000000000000 0.000000000000000 b 0.000000000000000 19.727471260000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.461845800000001 Atomic positions (fractional): 1 P 0.82839548027606 0.46187741625618 0.65391992986822 30.974 > 1 2 P 0.82839548027606 0.96187741625618 0.65391992986822 30.974 > 1 3 P 0.36443023519334 0.27218139903796 0.64391771303013 30.974 > 3 4 P 0.36443023519334 0.77218139903796 0.64391771303013 30.974 > 3 5 P 0.63556976480667 0.02218139903796 0.35608228696987 30.974 > 5 6 P 0.63556976480667 0.52218139903796 0.35608228696987 30.974 > 5 7 P 0.13556976480666 0.22781860096204 0.14391771303013 30.974 > 7 8 P 0.13556976480666 0.72781860096204 0.14391771303013 30.974 > 7 9 P 0.46409455294958 0.37500000000000 0.33724700711782 30.974 > 9 10 P 0.46409455294958 0.87500000000000 0.33724700711782 30.974 > 9 11 P 0.53590544705042 0.12500000000000 0.66275299288218 30.974 > 11 12 P 0.53590544705042 0.62500000000000 0.66275299288218 30.974 > 11 13 P 0.03590544705042 0.12500000000000 0.83724700711782 30.974 > 13 14 P 0.03590544705042 0.62500000000000 0.83724700711782 30.974 > 13 15 P 0.96409455294958 0.37500000000000 0.16275299288218 30.974 > 15 16 P 0.96409455294958 0.87500000000000 0.16275299288218 30.974 > 15 17 P 0.46459952152161 0.03805236496202 0.34753919161012 30.974 > 17 18 P 0.46459952152161 0.53805236496202 0.34753919161012 30.974 > 17 19 P 0.53540047847839 0.28805236496202 0.65246080838987 30.974 > 19 20 P 0.53540047847839 0.78805236496202 0.65246080838987 30.974 > 19 21 P 0.03540047847839 0.46194763503798 0.84753919161013 30.974 > 21 22 P 0.03540047847839 0.96194763503798 0.84753919161013 30.974 > 21 23 P 0.96459952152161 0.21194763503798 0.15246080838987 30.974 > 23 24 P 0.96459952152161 0.71194763503798 0.15246080838987 30.974 > 23 25 P 0.53540047847839 0.46194763503798 0.65246080838987 30.974 > 25 26 P 0.53540047847839 0.96194763503798 0.65246080838987 30.974 > 25 27 P 0.46459952152161 0.21194763503798 0.34753919161012 30.974 > 27 28 P 0.46459952152161 0.71194763503798 0.34753919161012 30.974 > 27 29 P 0.96459952152161 0.03805236496202 0.15246080838987 30.974 > 29 30 P 0.96459952152161 0.53805236496202 0.15246080838987 30.974 > 29 31 P 0.03540047847839 0.28805236496202 0.84753919161013 30.974 > 31 32 P 0.03540047847839 0.78805236496202 0.84753919161013 30.974 > 31 33 P 0.43462334568667 0.12500000000000 0.21829229377379 30.974 > 33 34 P 0.43462334568667 0.62500000000000 0.21829229377379 30.974 > 33 35 P 0.56537665431333 0.37500000000000 0.78170770622621 30.974 > 35 36 P 0.56537665431333 0.87500000000000 0.78170770622621 30.974 > 35 37 P 0.06537665431333 0.37500000000000 0.71829229377379 30.974 > 37 38 P 0.06537665431333 0.87500000000000 0.71829229377379 30.974 > 37 39 P 0.93462334568667 0.12500000000000 0.28170770622621 30.974 > 39 40 P 0.93462334568667 0.62500000000000 0.28170770622621 30.974 > 39 41 P 0.42289247507500 0.29176362994939 0.20608595349992 30.974 > 41 42 P 0.42289247507500 0.79176362994939 0.20608595349992 30.974 > 41 43 P 0.57710752492500 0.04176362994939 0.79391404650008 30.974 > 43 44 P 0.57710752492500 0.54176362994939 0.79391404650008 30.974 > 43 45 P 0.07710752492500 0.20823637005061 0.70608595349992 30.974 > 45 46 P 0.07710752492500 0.70823637005061 0.70608595349992 30.974 > 45 47 P 0.92289247507500 0.45823637005061 0.29391404650008 30.974 > 47 48 P 0.92289247507500 0.95823637005061 0.29391404650008 30.974 > 47 49 P 0.57710752492500 0.20823637005061 0.79391404650008 30.974 > 49 50 P 0.57710752492500 0.70823637005061 0.79391404650008 30.974 > 49 51 P 0.42289247507500 0.45823637005061 0.20608595349992 30.974 > 51 52 P 0.42289247507500 0.95823637005061 0.20608595349992 30.974 > 51 53 P 0.92289247507500 0.29176362994939 0.29391404650008 30.974 > 53 54 P 0.92289247507500 0.79176362994939 0.29391404650008 30.974 > 53 55 P 0.07710752492500 0.04176362994939 0.70608595349992 30.974 > 55 56 P 0.07710752492500 0.54176362994939 0.70608595349992 30.974 > 55 57 P 0.07439606452875 0.12500000000000 0.41060797077344 30.974 > 57 58 P 0.07439606452875 0.62500000000000 0.41060797077344 30.974 > 57 59 P 0.92560393547125 0.37500000000000 0.58939202922656 30.974 > 59 60 P 0.92560393547125 0.87500000000000 0.58939202922656 30.974 > 59 61 P 0.42560393547125 0.37500000000000 0.91060797077344 30.974 > 61 62 P 0.42560393547125 0.87500000000000 0.91060797077344 30.974 > 61 63 P 0.57439606452875 0.12500000000000 0.08939202922656 30.974 > 63 64 P 0.57439606452875 0.62500000000000 0.08939202922656 30.974 > 63 65 P 0.06386522993186 0.29023341317762 0.42800664930362 30.974 > 65 66 P 0.06386522993186 0.79023341317762 0.42800664930362 30.974 > 65 67 P 0.93613477006814 0.04023341317762 0.57199335069638 30.974 > 67 68 P 0.93613477006814 0.54023341317762 0.57199335069638 30.974 > 67 69 P 0.43613477006814 0.20976658682238 0.92800664930362 30.974 > 69 70 P 0.43613477006814 0.70976658682238 0.92800664930362 30.974 > 69 71 P 0.56386522993186 0.45976658682238 0.07199335069638 30.974 > 71 72 P 0.56386522993186 0.95976658682238 0.07199335069638 30.974 > 71 73 P 0.93613477006814 0.20976658682238 0.57199335069638 30.974 > 73 74 P 0.93613477006814 0.70976658682238 0.57199335069638 30.974 > 73 75 P 0.06386522993186 0.45976658682238 0.42800664930362 30.974 > 75 76 P 0.06386522993186 0.95976658682238 0.42800664930362 30.974 > 75 77 P 0.56386522993186 0.29023341317762 0.07199335069638 30.974 > 77 78 P 0.56386522993186 0.79023341317762 0.07199335069638 30.974 > 77 79 P 0.43613477006814 0.04023341317762 0.92800664930362 30.974 > 79 80 P 0.43613477006814 0.54023341317762 0.92800664930362 30.974 > 79 81 P 0.16247282876206 0.37500000000000 0.35873227181373 30.974 > 81 82 P 0.16247282876206 0.87500000000000 0.35873227181373 30.974 > 81 83 P 0.83752717123794 0.12500000000000 0.64126772818627 30.974 > 83 84 P 0.83752717123794 0.62500000000000 0.64126772818627 30.974 > 83 85 P 0.33752717123794 0.12500000000000 0.85873227181373 30.974 > 85 86 P 0.33752717123794 0.62500000000000 0.85873227181373 30.974 > 85 87 P 0.66247282876206 0.37500000000000 0.14126772818627 30.974 > 87 88 P 0.66247282876206 0.87500000000000 0.14126772818627 30.974 > 87 89 P 0.17160451972394 0.03812258374382 0.34608007013178 30.974 > 89 90 P 0.17160451972394 0.53812258374382 0.34608007013178 30.974 > 89 91 P 0.82839548027606 0.28812258374382 0.65391992986822 30.974 > 91 92 P 0.82839548027606 0.78812258374382 0.65391992986822 30.974 > 91 93 P 0.32839548027606 0.46187741625618 0.84608007013178 30.974 > 93 94 P 0.32839548027606 0.96187741625618 0.84608007013178 30.974 > 93 95 P 0.67160451972394 0.21187741625618 0.15391992986822 30.974 > 95 96 P 0.67160451972394 0.71187741625618 0.15391992986822 30.974 > 95 97 P 0.63556976480667 0.22781860096204 0.35608228696987 30.974 > 97 98 P 0.63556976480667 0.72781860096204 0.35608228696987 30.974 > 97 99 P 0.17160451972394 0.21187741625618 0.34608007013178 30.974 > 99 100 P 0.17160451972394 0.71187741625618 0.34608007013178 30.974 > 99 101 P 0.67160451972394 0.03812258374382 0.15391992986822 30.974 > 101 102 P 0.67160451972394 0.53812258374382 0.15391992986822 30.974 > 101 103 P 0.32839548027606 0.28812258374382 0.84608007013178 30.974 > 103 104 P 0.32839548027606 0.78812258374382 0.84608007013178 30.974 > 103 105 P 0.13556976480666 0.02218139903796 0.14391771303013 30.974 > 105 106 P 0.13556976480666 0.52218139903796 0.14391771303013 30.974 > 105 107 P 0.86443023519333 0.27218139903796 0.85608228696987 30.974 > 107 108 P 0.86443023519333 0.77218139903796 0.85608228696987 30.974 > 107 109 P 0.36443023519334 0.47781860096204 0.64391771303013 30.974 > 109 110 P 0.36443023519334 0.97781860096204 0.64391771303013 30.974 > 109 111 P 0.86443023519333 0.47781860096204 0.85608228696987 30.974 > 111 112 P 0.86443023519333 0.97781860096204 0.85608228696987 30.974 > 111 113 Hg 0.18715769917916 0.12500000000000 0.01325035664952 200.590 > 113 114 Hg 0.18715769917916 0.62500000000000 0.01325035664952 200.590 > 113 115 Hg 0.68715769917916 0.12500000000000 0.48674964335048 200.590 > 115 116 Hg 0.68715769917916 0.62500000000000 0.48674964335048 200.590 > 115 117 Hg 0.31284230082084 0.37500000000000 0.51325035664952 200.590 > 117 118 Hg 0.31284230082084 0.87500000000000 0.51325035664952 200.590 > 117 119 Hg 0.81284230082084 0.37500000000000 0.98674964335048 200.590 > 119 120 Hg 0.81284230082084 0.87500000000000 0.98674964335048 200.590 > 119 121 Pb 0.17618751983264 0.37500000000000 0.09267134532752 207.200 > 121 122 Pb 0.17618751983264 0.87500000000000 0.09267134532752 207.200 > 121 123 Pb 0.82381248016736 0.12500000000000 0.90732865467248 207.200 > 123 124 Pb 0.82381248016736 0.62500000000000 0.90732865467248 207.200 > 123 125 Pb 0.32381248016736 0.12500000000000 0.59267134532752 207.200 > 125 126 Pb 0.32381248016736 0.62500000000000 0.59267134532752 207.200 > 125 127 Pb 0.67618751983264 0.37500000000000 0.40732865467248 207.200 > 127 128 Pb 0.67618751983264 0.87500000000000 0.40732865467248 207.200 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.6573810 0.0000000 0.0000000 0.0000000 16.9293428 0.0000000 0.0000000 0.0000000 14.9249593 -------------------------- Born effective charges -------------------------- 1 P 0.0870289 -0.1931040 0.0824757 -0.0206671 -0.3626158 -0.1727344 0.2109290 0.1411659 -0.0413309 2 P -0.7316233 -0.0883767 -0.1762600 -0.2629459 -2.5594972 0.3159533 -0.0825595 -0.3394708 -0.8632508 3 P -0.7316233 0.0883767 -0.1762600 0.2629459 -2.5594972 -0.3159533 -0.0825595 0.3394708 -0.8632508 4 P -0.7316233 -0.0883767 0.1762600 -0.2629459 -2.5594972 -0.3159533 0.0825595 0.3394708 -0.8632508 5 P -1.5772932 -0.0000000 -0.2289506 0.0000000 -1.0310295 0.0000000 -0.3686932 0.0000000 -1.4409610 6 P -1.5772932 -0.0000000 -0.2289506 0.0000000 -1.0310295 0.0000000 -0.3686932 0.0000000 -1.4409610 7 P -1.5772932 -0.0000000 0.2289506 0.0000000 -1.0310295 0.0000000 0.3686932 0.0000000 -1.4409610 8 P -1.5772932 -0.0000000 0.2289506 0.0000000 -1.0310295 0.0000000 0.3686932 0.0000000 -1.4409610 9 P 0.1478878 0.0244851 -0.2066883 -0.1175542 -0.3648136 -0.0271727 0.1210347 -0.4908607 -0.3796441 10 P 0.1478878 -0.0244851 -0.2066883 0.1175542 -0.3648136 0.0271727 0.1210347 0.4908607 -0.3796441 11 P 0.1478878 0.0244851 0.2066883 -0.1175542 -0.3648136 0.0271727 -0.1210347 0.4908607 -0.3796441 12 P 0.1478878 -0.0244851 0.2066883 0.1175542 -0.3648136 -0.0271727 -0.1210347 -0.4908607 -0.3796441 13 P 0.1478878 0.0244851 -0.2066883 -0.1175542 -0.3648136 -0.0271727 0.1210347 -0.4908607 -0.3796441 14 P 0.1478878 -0.0244851 -0.2066883 0.1175542 -0.3648136 0.0271727 0.1210347 0.4908607 -0.3796441 15 P 0.1478878 0.0244851 0.2066883 -0.1175542 -0.3648136 0.0271727 -0.1210347 0.4908607 -0.3796441 16 P 0.1478878 -0.0244851 0.2066883 0.1175542 -0.3648136 -0.0271727 -0.1210347 -0.4908607 -0.3796441 17 P -0.1868081 -0.0000000 0.2102392 0.0000000 -0.0843293 0.0000000 0.0949898 0.0000000 0.2251921 18 P -0.1868081 -0.0000000 0.2102392 0.0000000 -0.0843293 0.0000000 0.0949898 0.0000000 0.2251921 19 P -0.1868081 -0.0000000 -0.2102392 0.0000000 -0.0843293 0.0000000 -0.0949898 0.0000000 0.2251921 20 P -0.1868081 -0.0000000 -0.2102392 0.0000000 -0.0843293 0.0000000 -0.0949898 0.0000000 0.2251921 21 P -0.8792217 0.0092038 0.0403569 -0.1709779 0.1441647 0.4604664 0.0862785 0.4586859 0.1403326 22 P -0.8792217 -0.0092038 0.0403569 0.1709779 0.1441647 -0.4604664 0.0862785 -0.4586859 0.1403326 23 P -0.8792217 0.0092038 -0.0403569 -0.1709779 0.1441647 -0.4604664 -0.0862785 -0.4586859 0.1403326 24 P -0.8792217 -0.0092038 -0.0403569 0.1709779 0.1441647 0.4604664 -0.0862785 0.4586859 0.1403326 25 P -0.8792217 0.0092038 0.0403569 -0.1709779 0.1441647 0.4604664 0.0862785 0.4586859 0.1403326 26 P -0.8792217 -0.0092038 0.0403569 0.1709779 0.1441647 -0.4604664 0.0862785 -0.4586859 0.1403326 27 P -0.8792217 0.0092038 -0.0403569 -0.1709779 0.1441647 -0.4604664 -0.0862785 -0.4586859 0.1403326 28 P -0.8792217 -0.0092038 -0.0403569 0.1709779 0.1441647 0.4604664 -0.0862785 0.4586859 0.1403326 29 P -0.1960947 -0.0000000 -0.2829106 0.0000000 0.1308040 0.0000000 -0.2248508 0.0000000 0.2786078 30 P -0.1960947 -0.0000000 -0.2829106 0.0000000 0.1308040 0.0000000 -0.2248508 0.0000000 0.2786078 31 P -0.1960947 -0.0000000 0.2829106 0.0000000 0.1308040 0.0000000 0.2248508 0.0000000 0.2786078 32 P -0.1960947 -0.0000000 0.2829106 0.0000000 0.1308040 0.0000000 0.2248508 0.0000000 0.2786078 33 P -0.0094694 0.7188707 -0.7225936 0.6818185 0.7690551 -0.2806309 -0.2124531 -0.0823605 -0.2972075 34 P -0.0094694 -0.7188707 -0.7225936 -0.6818185 0.7690551 0.2806309 -0.2124531 0.0823605 -0.2972075 35 P -0.0094694 0.7188707 0.7225936 0.6818185 0.7690551 0.2806309 0.2124531 0.0823605 -0.2972075 36 P -0.0094694 -0.7188707 0.7225936 -0.6818185 0.7690551 -0.2806309 0.2124531 -0.0823605 -0.2972075 37 P -0.0094694 0.7188707 -0.7225936 0.6818185 0.7690551 -0.2806309 -0.2124531 -0.0823605 -0.2972075 38 P -0.0094694 -0.7188707 -0.7225936 -0.6818185 0.7690551 0.2806309 -0.2124531 0.0823605 -0.2972075 39 P -0.0094694 0.7188707 0.7225936 0.6818185 0.7690551 0.2806309 0.2124531 0.0823605 -0.2972075 40 P -0.0094694 -0.7188707 0.7225936 -0.6818185 0.7690551 -0.2806309 0.2124531 -0.0823605 -0.2972075 41 P -0.7584671 -0.0000000 0.9891509 0.0000000 -0.8539786 0.0000000 0.6894406 0.0000000 -2.1895416 42 P -0.7584671 -0.0000000 0.9891509 0.0000000 -0.8539786 0.0000000 0.6894406 0.0000000 -2.1895416 43 P -0.7584671 -0.0000000 -0.9891509 0.0000000 -0.8539786 0.0000000 -0.6894406 0.0000000 -2.1895416 44 P -0.7584671 -0.0000000 -0.9891509 0.0000000 -0.8539786 0.0000000 -0.6894406 0.0000000 -2.1895416 45 P 0.0870289 -0.1931040 0.0824757 -0.0206671 -0.3626158 -0.1727344 0.2109290 0.1411659 -0.0413309 46 P 0.0870289 0.1931040 0.0824757 0.0206671 -0.3626158 0.1727344 0.2109290 -0.1411659 -0.0413309 47 P 0.0870289 -0.1931040 -0.0824757 -0.0206671 -0.3626158 0.1727344 -0.2109290 -0.1411659 -0.0413309 48 P 0.0870289 0.1931040 -0.0824757 0.0206671 -0.3626158 -0.1727344 -0.2109290 0.1411659 -0.0413309 49 P -0.7316233 -0.0883767 -0.1762600 -0.2629459 -2.5594972 0.3159533 -0.0825595 -0.3394708 -0.8632508 50 P 0.0870289 0.1931040 0.0824757 0.0206671 -0.3626158 0.1727344 0.2109290 -0.1411659 -0.0413309 51 P 0.0870289 -0.1931040 -0.0824757 -0.0206671 -0.3626158 0.1727344 -0.2109290 -0.1411659 -0.0413309 52 P 0.0870289 0.1931040 -0.0824757 0.0206671 -0.3626158 -0.1727344 -0.2109290 0.1411659 -0.0413309 53 P -0.7316233 0.0883767 0.1762600 0.2629459 -2.5594972 0.3159533 0.0825595 -0.3394708 -0.8632508 54 P -0.7316233 -0.0883767 0.1762600 -0.2629459 -2.5594972 -0.3159533 0.0825595 0.3394708 -0.8632508 55 P -0.7316233 0.0883767 -0.1762600 0.2629459 -2.5594972 -0.3159533 -0.0825595 0.3394708 -0.8632508 56 P -0.7316233 0.0883767 0.1762600 0.2629459 -2.5594972 0.3159533 0.0825595 -0.3394708 -0.8632508 57 Hg 2.5945183 -0.0000000 -0.1601635 0.0000000 1.9162778 0.0000000 -0.0544941 0.0000000 2.6795321 58 Hg 2.5945183 -0.0000000 0.1601635 0.0000000 1.9162778 0.0000000 0.0544941 0.0000000 2.6795321 59 Hg 2.5945183 -0.0000000 0.1601635 0.0000000 1.9162778 0.0000000 0.0544941 0.0000000 2.6795321 60 Hg 2.5945183 -0.0000000 -0.1601635 0.0000000 1.9162778 0.0000000 -0.0544941 0.0000000 2.6795321 61 Pb 2.8949401 -0.0000000 -0.6218933 0.0000000 4.6696691 0.0000000 -0.2291795 0.0000000 3.3293718 62 Pb 2.8949401 -0.0000000 -0.6218933 0.0000000 4.6696691 0.0000000 -0.2291795 0.0000000 3.3293718 63 Pb 2.8949401 -0.0000000 0.6218933 0.0000000 4.6696691 0.0000000 0.2291795 0.0000000 3.3293718 64 Pb 2.8949401 -0.0000000 0.6218933 0.0000000 4.6696691 0.0000000 0.2291795 0.0000000 3.3293718 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 5 5 ] 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: 0.38, Number of G-points: 289, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 27 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 0.774 ( 0.000 0.000 0.000) 0.000 0.954 ( 0.000 0.000 0.000) 0.000 1.081 ( 0.000 0.000 0.000) 0.000 1.108 ( 0.000 0.000 0.000) 0.000 1.126 ( 0.000 0.000 0.000) 0.000 1.156 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.277 ( 0.000 0.000 0.000) 0.000 1.280 ( 0.000 0.000 0.000) 0.000 1.341 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.407 ( 0.000 0.000 0.000) 0.000 1.534 ( 0.000 0.000 0.000) 0.000 1.544 ( 0.000 0.000 0.000) 0.000 1.600 ( 0.000 0.000 0.000) 0.000 1.637 ( 0.000 0.000 0.000) 0.000 1.732 ( 0.000 0.000 0.000) 0.000 1.765 ( 0.000 0.000 0.000) 0.000 1.838 ( 0.000 0.000 0.000) 0.000 1.843 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.871 ( 0.000 0.000 0.000) 0.000 2.033 ( 0.000 0.000 0.000) 0.000 2.159 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.397 ( 0.000 0.000 0.000) 0.000 2.468 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.747 ( 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 2.776 ( 0.000 0.000 0.000) 0.000 2.779 ( 0.000 0.000 0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 2.843 ( 0.000 0.000 0.000) 0.000 2.899 ( 0.000 0.000 0.000) 0.000 2.913 ( 0.000 0.000 0.000) 0.000 2.954 ( 0.000 0.000 0.000) 0.000 3.205 ( 0.000 0.000 0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.521 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.580 ( 0.000 0.000 0.000) 0.000 3.597 ( 0.000 0.000 0.000) 0.000 3.601 ( 0.000 0.000 0.000) 0.000 3.604 ( 0.000 0.000 0.000) 0.000 3.809 ( 0.000 0.000 0.000) 0.000 3.820 ( 0.000 0.000 0.000) 0.000 3.861 ( 0.000 0.000 0.000) 0.000 3.878 ( 0.000 0.000 0.000) 0.000 4.081 ( 0.000 0.000 0.000) 0.000 4.113 ( 0.000 0.000 0.000) 0.000 4.260 ( 0.000 0.000 0.000) 0.000 4.290 ( 0.000 0.000 0.000) 0.000 4.415 ( 0.000 0.000 0.000) 0.000 4.545 ( 0.000 0.000 0.000) 0.000 4.612 ( 0.000 0.000 0.000) 0.000 4.627 ( 0.000 0.000 0.000) 0.000 4.665 ( 0.000 0.000 0.000) 0.000 4.899 ( 0.000 0.000 0.000) 0.000 5.392 ( 0.000 0.000 0.000) 0.000 5.466 ( 0.000 0.000 0.000) 0.000 5.681 ( 0.000 0.000 0.000) 0.000 5.748 ( 0.000 0.000 0.000) 0.000 5.872 ( 0.000 0.000 0.000) 0.000 5.926 ( 0.000 0.000 0.000) 0.000 5.969 ( 0.000 0.000 0.000) 0.000 6.052 ( 0.000 0.000 0.000) 0.000 6.099 ( 0.000 0.000 0.000) 0.000 6.159 ( 0.000 0.000 0.000) 0.000 6.633 ( 0.000 0.000 0.000) 0.000 6.824 ( 0.000 0.000 0.000) 0.000 7.007 ( 0.000 0.000 0.000) 0.000 7.076 ( 0.000 0.000 0.000) 0.000 7.165 ( 0.000 0.000 0.000) 0.000 7.226 ( 0.000 0.000 0.000) 0.000 7.493 ( 0.000 0.000 0.000) 0.000 7.516 ( 0.000 0.000 0.000) 0.000 7.589 ( 0.000 0.000 0.000) 0.000 7.605 ( 0.000 0.000 0.000) 0.000 7.620 ( 0.000 0.000 0.000) 0.000 7.625 ( 0.000 0.000 0.000) 0.000 7.692 ( 0.000 0.000 0.000) 0.000 7.716 ( 0.000 0.000 0.000) 0.000 7.740 ( 0.000 0.000 0.000) 0.000 7.771 ( 0.000 0.000 0.000) 0.000 7.787 ( 0.000 0.000 0.000) 0.000 7.798 ( 0.000 0.000 0.000) 0.000 7.804 ( 0.000 0.000 0.000) 0.000 7.823 ( 0.000 0.000 0.000) 0.000 7.825 ( 0.000 0.000 0.000) 0.000 7.840 ( 0.000 0.000 0.000) 0.000 7.897 ( 0.000 0.000 0.000) 0.000 7.968 ( 0.000 0.000 0.000) 0.000 8.016 ( 0.000 0.000 0.000) 0.000 8.036 ( 0.000 0.000 0.000) 0.000 8.531 ( 0.000 0.000 0.000) 0.000 8.559 ( 0.000 0.000 0.000) 0.000 8.619 ( 0.000 0.000 0.000) 0.000 8.675 ( 0.000 0.000 0.000) 0.000 8.778 ( 0.000 0.000 0.000) 0.000 8.796 ( 0.000 0.000 0.000) 0.000 8.862 ( 0.000 0.000 0.000) 0.000 8.886 ( 0.000 0.000 0.000) 0.000 9.280 ( 0.000 0.000 0.000) 0.000 9.318 ( 0.000 0.000 0.000) 0.000 9.321 ( 0.000 0.000 0.000) 0.000 9.402 ( 0.000 0.000 0.000) 0.000 9.618 ( 0.000 0.000 0.000) 0.000 9.635 ( 0.000 0.000 0.000) 0.000 9.639 ( 0.000 0.000 0.000) 0.000 9.688 ( 0.000 0.000 0.000) 0.000 10.502 ( 0.000 0.000 0.000) 0.000 10.514 ( 0.000 0.000 0.000) 0.000 10.543 ( 0.000 0.000 0.000) 0.000 10.563 ( 0.000 0.000 0.000) 0.000 10.570 ( 0.000 0.000 0.000) 0.000 10.584 ( 0.000 0.000 0.000) 0.000 10.796 ( 0.000 0.000 0.000) 0.000 10.820 ( 0.000 0.000 0.000) 0.000 10.913 ( 0.000 0.000 0.000) 0.000 10.919 ( 0.000 0.000 0.000) 0.000 11.124 ( 0.000 0.000 0.000) 0.000 11.127 ( 0.000 0.000 0.000) 0.000 11.420 ( 0.000 0.000 0.000) 0.000 11.420 ( 0.000 0.000 0.000) 0.000 11.422 ( 0.000 0.000 0.000) 0.000 11.431 ( 0.000 0.000 0.000) 0.000 11.437 ( 0.000 0.000 0.000) 0.000 11.445 ( 0.000 0.000 0.000) 0.000 11.446 ( 0.000 0.000 0.000) 0.000 11.453 ( 0.000 0.000 0.000) 0.000 11.603 ( 0.000 0.000 0.000) 0.000 11.624 ( 0.000 0.000 0.000) 0.000 11.644 ( 0.000 0.000 0.000) 0.000 11.657 ( 0.000 0.000 0.000) 0.000 12.021 ( 0.000 0.000 0.000) 0.000 12.023 ( 0.000 0.000 0.000) 0.000 12.099 ( 0.000 0.000 0.000) 0.000 12.125 ( 0.000 0.000 0.000) 0.000 12.146 ( 0.000 0.000 0.000) 0.000 12.193 ( 0.000 0.000 0.000) 0.000 12.207 ( 0.000 0.000 0.000) 0.000 12.211 ( 0.000 0.000 0.000) 0.000 12.292 ( 0.000 0.000 0.000) 0.000 12.323 ( 0.000 0.000 0.000) 0.000 12.345 ( 0.000 0.000 0.000) 0.000 12.388 ( 0.000 0.000 0.000) 0.000 12.391 ( 0.000 0.000 0.000) 0.000 12.395 ( 0.000 0.000 0.000) 0.000 12.440 ( 0.000 0.000 0.000) 0.000 12.459 ( 0.000 0.000 0.000) 0.000 12.475 ( 0.000 0.000 0.000) 0.000 12.477 ( 0.000 0.000 0.000) 0.000 12.479 ( 0.000 0.000 0.000) 0.000 12.485 ( 0.000 0.000 0.000) 0.000 12.586 ( 0.000 0.000 0.000) 0.000 12.687 ( 0.000 0.000 0.000) 0.000 12.689 ( 0.000 0.000 0.000) 0.000 12.697 ( 0.000 0.000 0.000) 0.000 12.700 ( 0.000 0.000 0.000) 0.000 12.713 ( 0.000 0.000 0.000) 0.000 12.746 ( 0.000 0.000 0.000) 0.000 12.771 ( 0.000 0.000 0.000) 0.000 12.791 ( 0.000 0.000 0.000) 0.000 12.819 ( 0.000 0.000 0.000) 0.000 12.883 ( 0.000 0.000 0.000) 0.000 12.919 ( 0.000 0.000 0.000) 0.000 12.923 ( 0.000 0.000 0.000) 0.000 12.949 ( 0.000 0.000 0.000) 0.000 12.959 ( 0.000 0.000 0.000) 0.000 12.999 ( 0.000 0.000 0.000) 0.000 13.019 ( 0.000 0.000 0.000) 0.000 13.039 ( 0.000 0.000 0.000) 0.000 13.046 ( 0.000 0.000 0.000) 0.000 13.116 ( 0.000 0.000 0.000) 0.000 13.130 ( 0.000 0.000 0.000) 0.000 13.173 ( 0.000 0.000 0.000) 0.000 13.243 ( 0.000 0.000 0.000) 0.000 13.275 ( 0.000 0.000 0.000) 0.000 13.618 ( 0.000 0.000 0.000) 0.000 13.620 ( 0.000 0.000 0.000) 0.000 13.804 ( 0.000 0.000 0.000) 0.000 13.808 ( 0.000 0.000 0.000) 0.000 13.904 ( 0.000 0.000 0.000) 0.000 13.909 ( 0.000 0.000 0.000) 0.000 13.972 ( 0.000 0.000 0.000) 0.000 13.985 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.298 ( 14.121 0.000 0.000) 14.121 0.434 ( 20.533 0.000 0.000) 20.533 0.507 ( 23.839 0.000 0.000) 23.839 0.705 ( -6.221 0.000 0.000) 6.221 0.992 ( 2.994 0.000 0.000) 2.994 1.060 ( -6.089 0.000 0.000) 6.089 1.070 ( -3.306 0.000 0.000) 3.306 1.092 ( -1.534 0.000 0.000) 1.534 1.104 ( -1.359 0.000 0.000) 1.359 1.207 ( 1.308 0.000 0.000) 1.308 1.265 ( 0.584 0.000 0.000) 0.584 1.323 ( -1.994 0.000 0.000) 1.994 1.349 ( 1.775 0.000 0.000) 1.775 1.372 ( 2.486 0.000 0.000) 2.486 1.395 ( -1.182 0.000 0.000) 1.182 1.511 ( -3.063 0.000 0.000) 3.063 1.539 ( 0.220 0.000 0.000) 0.220 1.608 ( 0.660 0.000 0.000) 0.660 1.630 ( -8.355 0.000 0.000) 8.355 1.633 ( -0.427 0.000 0.000) 0.427 1.771 ( 0.861 0.000 0.000) 0.861 1.836 ( -0.130 0.000 0.000) 0.130 1.838 ( -1.820 0.000 0.000) 1.820 1.840 ( -0.231 0.000 0.000) 0.231 1.942 ( 3.477 0.000 0.000) 3.477 2.044 ( -3.792 0.000 0.000) 3.792 2.205 ( 2.473 0.000 0.000) 2.473 2.298 ( -1.464 0.000 0.000) 1.464 2.420 ( 1.703 0.000 0.000) 1.703 2.471 ( -2.278 0.000 0.000) 2.278 2.508 ( 2.837 0.000 0.000) 2.837 2.618 ( -1.273 0.000 0.000) 1.273 2.722 ( -1.472 0.000 0.000) 1.472 2.751 ( -2.087 0.000 0.000) 2.087 2.761 ( -0.264 0.000 0.000) 0.264 2.761 ( -0.254 0.000 0.000) 0.254 2.799 ( 1.159 0.000 0.000) 1.159 2.835 ( -0.669 0.000 0.000) 0.669 2.879 ( 2.364 0.000 0.000) 2.364 2.915 ( 0.313 0.000 0.000) 0.313 2.917 ( 0.983 0.000 0.000) 0.983 2.946 ( -0.773 0.000 0.000) 0.773 3.208 ( 0.315 0.000 0.000) 0.315 3.232 ( -0.783 0.000 0.000) 0.783 3.521 ( 0.177 0.000 0.000) 0.177 3.563 ( -1.826 0.000 0.000) 1.826 3.574 ( 0.954 0.000 0.000) 0.954 3.596 ( 1.283 0.000 0.000) 1.283 3.610 ( -0.669 0.000 0.000) 0.669 3.622 ( 0.512 0.000 0.000) 0.512 3.821 ( 1.104 0.000 0.000) 1.104 3.826 ( 0.662 0.000 0.000) 0.662 3.858 ( -0.358 0.000 0.000) 0.358 3.867 ( -0.993 0.000 0.000) 0.993 4.089 ( 0.721 0.000 0.000) 0.721 4.111 ( -0.201 0.000 0.000) 0.201 4.264 ( 0.459 0.000 0.000) 0.459 4.286 ( -0.386 0.000 0.000) 0.386 4.429 ( 1.456 0.000 0.000) 1.456 4.547 ( -3.992 0.000 0.000) 3.992 4.614 ( 0.211 0.000 0.000) 0.211 4.625 ( -0.223 0.000 0.000) 0.223 4.732 ( 4.375 0.000 0.000) 4.375 4.877 ( -2.232 0.000 0.000) 2.232 5.402 ( 0.967 0.000 0.000) 0.967 5.454 ( -1.130 0.000 0.000) 1.130 5.691 ( 0.986 0.000 0.000) 0.986 5.739 ( -0.927 0.000 0.000) 0.927 5.878 ( 0.588 0.000 0.000) 0.588 5.915 ( -0.952 0.000 0.000) 0.952 5.995 ( 2.470 0.000 0.000) 2.470 6.069 ( 1.518 0.000 0.000) 1.518 6.119 ( -2.303 0.000 0.000) 2.303 6.144 ( -1.402 0.000 0.000) 1.402 6.660 ( 2.549 0.000 0.000) 2.549 6.793 ( -2.885 0.000 0.000) 2.885 7.017 ( 0.921 0.000 0.000) 0.921 7.065 ( -1.022 0.000 0.000) 1.022 7.174 ( 0.812 0.000 0.000) 0.812 7.217 ( -0.914 0.000 0.000) 0.914 7.535 ( 1.551 0.000 0.000) 1.551 7.537 ( 1.185 0.000 0.000) 1.185 7.584 ( 0.029 0.000 0.000) 0.029 7.611 ( -0.815 0.000 0.000) 0.815 7.625 ( 1.511 0.000 0.000) 1.511 7.649 ( 2.301 0.000 0.000) 2.301 7.683 ( -0.912 0.000 0.000) 0.912 7.743 ( 0.193 0.000 0.000) 0.193 7.746 ( 2.700 0.000 0.000) 2.700 7.770 ( -2.041 0.000 0.000) 2.041 7.776 ( 0.444 0.000 0.000) 0.444 7.794 ( -0.334 0.000 0.000) 0.334 7.794 ( -1.225 0.000 0.000) 1.225 7.822 ( -0.366 0.000 0.000) 0.366 7.826 ( 0.282 0.000 0.000) 0.282 7.857 ( 1.779 0.000 0.000) 1.779 7.878 ( -1.888 0.000 0.000) 1.888 7.979 ( 1.111 0.000 0.000) 1.111 7.980 ( -3.098 0.000 0.000) 3.098 8.031 ( -0.803 0.000 0.000) 0.803 8.537 ( 0.753 0.000 0.000) 0.753 8.579 ( 1.847 0.000 0.000) 1.847 8.600 ( -1.728 0.000 0.000) 1.728 8.669 ( -1.857 0.000 0.000) 1.857 8.779 ( 0.167 0.000 0.000) 0.167 8.792 ( -0.361 0.000 0.000) 0.361 8.866 ( 0.388 0.000 0.000) 0.388 8.883 ( -0.305 0.000 0.000) 0.305 9.269 ( -0.565 0.000 0.000) 0.565 9.298 ( -1.506 0.000 0.000) 1.506 9.371 ( 3.516 0.000 0.000) 3.516 9.422 ( 1.383 0.000 0.000) 1.383 9.582 ( -2.031 0.000 0.000) 2.031 9.598 ( -2.715 0.000 0.000) 2.715 9.677 ( 1.927 0.000 0.000) 1.927 9.703 ( 0.745 0.000 0.000) 0.745 10.505 ( 0.114 0.000 0.000) 0.114 10.512 ( -0.168 0.000 0.000) 0.168 10.547 ( 0.371 0.000 0.000) 0.371 10.565 ( 0.221 0.000 0.000) 0.221 10.566 ( -0.387 0.000 0.000) 0.387 10.580 ( -0.378 0.000 0.000) 0.378 10.800 ( 0.367 0.000 0.000) 0.367 10.817 ( -0.296 0.000 0.000) 0.296 10.914 ( 0.078 0.000 0.000) 0.078 10.920 ( -0.171 0.000 0.000) 0.171 11.126 ( 0.203 0.000 0.000) 0.203 11.128 ( 0.115 0.000 0.000) 0.115 11.421 ( 0.062 0.000 0.000) 0.062 11.425 ( 0.315 0.000 0.000) 0.315 11.425 ( -0.188 0.000 0.000) 0.188 11.435 ( 0.227 0.000 0.000) 0.227 11.438 ( 0.018 0.000 0.000) 0.018 11.443 ( -0.162 0.000 0.000) 0.162 11.443 ( -0.139 0.000 0.000) 0.139 11.451 ( -0.206 0.000 0.000) 0.206 11.606 ( 0.294 0.000 0.000) 0.294 11.621 ( -0.334 0.000 0.000) 0.334 11.647 ( 0.224 0.000 0.000) 0.224 11.656 ( -0.156 0.000 0.000) 0.156 12.019 ( -0.086 0.000 0.000) 0.086 12.027 ( -0.430 0.000 0.000) 0.430 12.105 ( 0.518 0.000 0.000) 0.518 12.123 ( -0.242 0.000 0.000) 0.242 12.154 ( 0.728 0.000 0.000) 0.728 12.194 ( -0.985 0.000 0.000) 0.985 12.197 ( 0.357 0.000 0.000) 0.357 12.212 ( -0.159 0.000 0.000) 0.159 12.298 ( 0.540 0.000 0.000) 0.540 12.320 ( -0.327 0.000 0.000) 0.327 12.353 ( 0.674 0.000 0.000) 0.674 12.385 ( -0.612 0.000 0.000) 0.612 12.389 ( 0.105 0.000 0.000) 0.105 12.394 ( -0.106 0.000 0.000) 0.106 12.443 ( 0.287 0.000 0.000) 0.287 12.457 ( -0.260 0.000 0.000) 0.260 12.475 ( 0.071 0.000 0.000) 0.071 12.478 ( 0.080 0.000 0.000) 0.080 12.482 ( -0.034 0.000 0.000) 0.034 12.483 ( -0.192 0.000 0.000) 0.192 12.598 ( 1.194 0.000 0.000) 1.194 12.666 ( -1.808 0.000 0.000) 1.808 12.688 ( 0.100 0.000 0.000) 0.100 12.698 ( -0.394 0.000 0.000) 0.394 12.721 ( 0.583 0.000 0.000) 0.583 12.726 ( 1.308 0.000 0.000) 1.308 12.742 ( -0.341 0.000 0.000) 0.341 12.766 ( -0.569 0.000 0.000) 0.569 12.795 ( 0.385 0.000 0.000) 0.385 12.815 ( -0.416 0.000 0.000) 0.416 12.882 ( -0.026 0.000 0.000) 0.026 12.905 ( -1.149 0.000 0.000) 1.149 12.926 ( 0.611 0.000 0.000) 0.611 12.953 ( -0.497 0.000 0.000) 0.497 12.965 ( 1.099 0.000 0.000) 1.099 12.995 ( -0.367 0.000 0.000) 0.367 13.022 ( 0.266 0.000 0.000) 0.266 13.038 ( -0.334 0.000 0.000) 0.334 13.057 ( 1.199 0.000 0.000) 1.199 13.107 ( -0.849 0.000 0.000) 0.849 13.136 ( 0.644 0.000 0.000) 0.644 13.167 ( -0.593 0.000 0.000) 0.593 13.248 ( 0.448 0.000 0.000) 0.448 13.271 ( -0.470 0.000 0.000) 0.470 13.619 ( 0.041 0.000 0.000) 0.041 13.620 ( -0.016 0.000 0.000) 0.016 13.809 ( 0.093 0.000 0.000) 0.093 13.814 ( -0.120 0.000 0.000) 0.120 13.906 ( 0.017 0.000 0.000) 0.017 13.908 ( -0.060 0.000 0.000) 0.060 13.974 ( 0.194 0.000 0.000) 0.194 13.983 ( -0.189 0.000 0.000) 0.189 ======================= Grid point 2 (3/27) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( -10.388 0.000 0.000) 10.388 0.541 ( 10.388 0.000 0.000) 10.388 0.763 ( -8.928 0.000 0.000) 8.928 0.763 ( 8.928 0.000 0.000) 8.928 0.968 ( -6.874 0.000 0.000) 6.874 0.968 ( 6.874 0.000 0.000) 6.874 1.050 ( -2.668 0.000 0.000) 2.668 1.050 ( 2.668 0.000 0.000) 2.668 1.141 ( -4.883 0.000 0.000) 4.883 1.141 ( 4.883 0.000 0.000) 4.883 1.289 ( -1.316 0.000 0.000) 1.316 1.289 ( 1.316 0.000 0.000) 1.316 1.372 ( -0.901 0.000 0.000) 0.901 1.372 ( 0.901 0.000 0.000) 0.901 1.438 ( -3.920 0.000 0.000) 3.920 1.438 ( 3.920 0.000 0.000) 3.920 1.541 ( -0.764 0.000 0.000) 0.764 1.541 ( 0.764 0.000 0.000) 0.764 1.622 ( -0.674 0.000 0.000) 0.674 1.622 ( 0.674 0.000 0.000) 0.674 1.798 ( -1.924 0.000 0.000) 1.924 1.798 ( 1.924 0.000 0.000) 1.924 1.836 ( -0.149 0.000 0.000) 0.149 1.836 ( 0.149 0.000 0.000) 0.149 1.990 ( -1.964 0.000 0.000) 1.964 1.990 ( 1.964 0.000 0.000) 1.964 2.254 ( -2.600 0.000 0.000) 2.600 2.254 ( 2.600 0.000 0.000) 2.600 2.443 ( -0.791 0.000 0.000) 0.791 2.443 ( 0.791 0.000 0.000) 0.791 2.575 ( -3.200 0.000 0.000) 3.200 2.575 ( 3.200 0.000 0.000) 3.200 2.715 ( -0.965 0.000 0.000) 0.965 2.715 ( 0.965 0.000 0.000) 0.965 2.759 ( -0.087 0.000 0.000) 0.087 2.759 ( 0.087 0.000 0.000) 0.087 2.819 ( -0.901 0.000 0.000) 0.901 2.819 ( 0.901 0.000 0.000) 0.901 2.916 ( -1.104 0.000 0.000) 1.104 2.916 ( 1.104 0.000 0.000) 1.104 2.927 ( -0.903 0.000 0.000) 0.903 2.927 ( 0.903 0.000 0.000) 0.903 3.217 ( -0.608 0.000 0.000) 0.608 3.217 ( 0.608 0.000 0.000) 0.608 3.533 ( -1.107 0.000 0.000) 1.107 3.533 ( 1.107 0.000 0.000) 1.107 3.594 ( -0.930 0.000 0.000) 0.930 3.594 ( 0.930 0.000 0.000) 0.930 3.618 ( -0.773 0.000 0.000) 0.773 3.618 ( 0.773 0.000 0.000) 0.773 3.844 ( -1.044 0.000 0.000) 1.044 3.844 ( 1.044 0.000 0.000) 1.044 3.845 ( -1.157 0.000 0.000) 1.157 3.845 ( 1.157 0.000 0.000) 1.157 4.103 ( -0.608 0.000 0.000) 0.608 4.103 ( 0.608 0.000 0.000) 0.608 4.276 ( -0.615 0.000 0.000) 0.615 4.276 ( 0.615 0.000 0.000) 0.615 4.475 ( -3.162 0.000 0.000) 3.162 4.475 ( 3.162 0.000 0.000) 3.162 4.620 ( -0.302 0.000 0.000) 0.302 4.620 ( 0.302 0.000 0.000) 0.302 4.815 ( -3.870 0.000 0.000) 3.870 4.815 ( 3.870 0.000 0.000) 3.870 5.427 ( -1.461 0.000 0.000) 1.461 5.427 ( 1.461 0.000 0.000) 1.461 5.715 ( -1.332 0.000 0.000) 1.332 5.715 ( 1.332 0.000 0.000) 1.332 5.894 ( -1.000 0.000 0.000) 1.000 5.894 ( 1.000 0.000 0.000) 1.000 6.056 ( -3.326 0.000 0.000) 3.326 6.056 ( 3.326 0.000 0.000) 3.326 6.109 ( -1.897 0.000 0.000) 1.897 6.109 ( 1.897 0.000 0.000) 1.897 6.724 ( -3.737 0.000 0.000) 3.737 6.724 ( 3.737 0.000 0.000) 3.737 7.040 ( -1.369 0.000 0.000) 1.369 7.040 ( 1.369 0.000 0.000) 1.369 7.195 ( -1.201 0.000 0.000) 1.201 7.195 ( 1.201 0.000 0.000) 1.201 7.554 ( -0.086 0.000 0.000) 0.086 7.554 ( 0.086 0.000 0.000) 0.086 7.593 ( -0.796 0.000 0.000) 0.796 7.593 ( 0.796 0.000 0.000) 0.796 7.657 ( -1.626 0.000 0.000) 1.626 7.657 ( 1.626 0.000 0.000) 1.626 7.707 ( -3.234 0.000 0.000) 3.234 7.707 ( 3.234 0.000 0.000) 3.234 7.765 ( -1.361 0.000 0.000) 1.361 7.765 ( 1.361 0.000 0.000) 1.361 7.786 ( -0.505 0.000 0.000) 0.505 7.786 ( 0.505 0.000 0.000) 0.505 7.802 ( -2.225 0.000 0.000) 2.225 7.802 ( 2.225 0.000 0.000) 2.225 7.839 ( -1.344 0.000 0.000) 1.344 7.839 ( 1.344 0.000 0.000) 1.344 7.911 ( -3.506 0.000 0.000) 3.506 7.911 ( 3.506 0.000 0.000) 3.506 8.007 ( -1.497 0.000 0.000) 1.497 8.007 ( 1.497 0.000 0.000) 1.497 8.563 ( -1.782 0.000 0.000) 1.782 8.563 ( 1.782 0.000 0.000) 1.782 8.624 ( -2.484 0.000 0.000) 2.484 8.624 ( 2.484 0.000 0.000) 2.484 8.784 ( -0.358 0.000 0.000) 0.358 8.784 ( 0.358 0.000 0.000) 0.358 8.875 ( -0.470 0.000 0.000) 0.470 8.875 ( 0.470 0.000 0.000) 0.470 9.273 ( -0.859 0.000 0.000) 0.859 9.273 ( 0.859 0.000 0.000) 0.859 9.428 ( -1.474 0.000 0.000) 1.474 9.428 ( 1.474 0.000 0.000) 1.474 9.560 ( -0.374 0.000 0.000) 0.374 9.560 ( 0.374 0.000 0.000) 0.374 9.704 ( -0.712 0.000 0.000) 0.712 9.704 ( 0.712 0.000 0.000) 0.712 10.508 ( -0.204 0.000 0.000) 0.204 10.508 ( 0.204 0.000 0.000) 0.204 10.556 ( -0.535 0.000 0.000) 0.535 10.556 ( 0.535 0.000 0.000) 0.535 10.572 ( -0.420 0.000 0.000) 0.420 10.572 ( 0.420 0.000 0.000) 0.420 10.809 ( -0.465 0.000 0.000) 0.465 10.809 ( 0.465 0.000 0.000) 0.465 10.916 ( -0.160 0.000 0.000) 0.160 10.916 ( 0.160 0.000 0.000) 0.160 11.129 ( -0.041 0.000 0.000) 0.041 11.129 ( 0.041 0.000 0.000) 0.041 11.422 ( -0.122 0.000 0.000) 0.122 11.422 ( 0.122 0.000 0.000) 0.122 11.433 ( -0.429 0.000 0.000) 0.429 11.433 ( 0.429 0.000 0.000) 0.429 11.439 ( -0.223 0.000 0.000) 0.223 11.439 ( 0.223 0.000 0.000) 0.223 11.446 ( -0.274 0.000 0.000) 0.274 11.446 ( 0.274 0.000 0.000) 0.274 11.613 ( -0.411 0.000 0.000) 0.411 11.613 ( 0.411 0.000 0.000) 0.411 11.652 ( -0.243 0.000 0.000) 0.243 11.652 ( 0.243 0.000 0.000) 0.243 12.020 ( -0.208 0.000 0.000) 0.208 12.020 ( 0.208 0.000 0.000) 0.208 12.116 ( -0.509 0.000 0.000) 0.509 12.116 ( 0.509 0.000 0.000) 0.509 12.173 ( -1.117 0.000 0.000) 1.117 12.173 ( 1.117 0.000 0.000) 1.117 12.205 ( -0.456 0.000 0.000) 0.456 12.205 ( 0.456 0.000 0.000) 0.456 12.310 ( -0.595 0.000 0.000) 0.595 12.310 ( 0.595 0.000 0.000) 0.595 12.369 ( -0.915 0.000 0.000) 0.915 12.369 ( 0.915 0.000 0.000) 0.915 12.392 ( -0.143 0.000 0.000) 0.143 12.392 ( 0.143 0.000 0.000) 0.143 12.450 ( -0.381 0.000 0.000) 0.381 12.450 ( 0.381 0.000 0.000) 0.381 12.478 ( -0.166 0.000 0.000) 0.166 12.478 ( 0.166 0.000 0.000) 0.166 12.481 ( -0.056 0.000 0.000) 0.056 12.481 ( 0.056 0.000 0.000) 0.056 12.629 ( -1.850 0.000 0.000) 1.850 12.629 ( 1.850 0.000 0.000) 1.850 12.691 ( -0.264 0.000 0.000) 0.264 12.691 ( 0.264 0.000 0.000) 0.264 12.733 ( -0.593 0.000 0.000) 0.593 12.733 ( 0.593 0.000 0.000) 0.593 12.750 ( -1.039 0.000 0.000) 1.039 12.750 ( 1.039 0.000 0.000) 1.039 12.805 ( -0.538 0.000 0.000) 0.538 12.805 ( 0.538 0.000 0.000) 0.538 12.887 ( -0.616 0.000 0.000) 0.616 12.887 ( 0.616 0.000 0.000) 0.616 12.940 ( -0.779 0.000 0.000) 0.779 12.940 ( 0.779 0.000 0.000) 0.779 12.984 ( -0.760 0.000 0.000) 0.760 12.984 ( 0.760 0.000 0.000) 0.760 13.029 ( -0.460 0.000 0.000) 0.460 13.029 ( 0.460 0.000 0.000) 0.460 13.084 ( -1.396 0.000 0.000) 1.396 13.084 ( 1.396 0.000 0.000) 1.396 13.152 ( -0.872 0.000 0.000) 0.872 13.152 ( 0.872 0.000 0.000) 0.872 13.259 ( -0.648 0.000 0.000) 0.648 13.259 ( 0.648 0.000 0.000) 0.648 13.619 ( -0.037 0.000 0.000) 0.037 13.619 ( 0.037 0.000 0.000) 0.037 13.811 ( -0.156 0.000 0.000) 0.156 13.811 ( 0.156 0.000 0.000) 0.156 13.907 ( -0.058 0.000 0.000) 0.058 13.907 ( 0.058 0.000 0.000) 0.058 13.979 ( -0.270 0.000 0.000) 0.270 13.979 ( 0.270 0.000 0.000) 0.270 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( 0.000 19.035 0.000) 19.035 0.488 ( 0.000 24.783 0.000) 24.783 0.977 ( 0.000 0.530 0.000) 0.530 0.996 ( 0.000 8.322 0.000) 8.322 1.008 ( 0.000 26.837 0.000) 26.837 1.053 ( 0.000 -2.708 0.000) 2.708 1.055 ( 0.000 0.688 0.000) 0.688 1.160 ( 0.000 1.334 0.000) 1.334 1.221 ( 0.000 8.909 0.000) 8.909 1.266 ( 0.000 1.202 0.000) 1.202 1.286 ( 0.000 0.932 0.000) 0.932 1.339 ( 0.000 9.144 0.000) 9.144 1.340 ( 0.000 0.092 0.000) 0.092 1.401 ( 0.000 -0.535 0.000) 0.535 1.500 ( 0.000 -0.788 0.000) 0.788 1.539 ( 0.000 -2.733 0.000) 2.733 1.541 ( 0.000 -2.227 0.000) 2.227 1.564 ( 0.000 -3.408 0.000) 3.408 1.583 ( 0.000 -4.928 0.000) 4.928 1.669 ( 0.000 0.249 0.000) 0.249 1.747 ( 0.000 0.992 0.000) 0.992 1.853 ( 0.000 -2.354 0.000) 2.354 1.902 ( 0.000 5.036 0.000) 5.036 2.038 ( 0.000 1.648 0.000) 1.648 2.101 ( 0.000 2.899 0.000) 2.899 2.232 ( 0.000 -7.099 0.000) 7.099 2.308 ( 0.000 -4.320 0.000) 4.320 2.374 ( 0.000 33.442 0.000) 33.442 2.431 ( 0.000 36.096 0.000) 36.096 2.451 ( 0.000 -1.008 0.000) 1.008 2.491 ( 0.000 -0.404 0.000) 0.404 2.615 ( 0.000 9.493 0.000) 9.493 2.683 ( 0.000 -2.767 0.000) 2.767 2.710 ( 0.000 -3.640 0.000) 3.640 2.737 ( 0.000 -4.276 0.000) 4.276 2.756 ( 0.000 -11.831 0.000) 11.831 2.793 ( 0.000 1.442 0.000) 1.442 2.868 ( 0.000 1.905 0.000) 1.905 2.904 ( 0.000 -0.863 0.000) 0.863 2.944 ( 0.000 2.338 0.000) 2.338 3.071 ( 0.000 -11.518 0.000) 11.518 3.119 ( 0.000 -10.386 0.000) 10.386 3.207 ( 0.000 34.465 0.000) 34.465 3.210 ( 0.000 34.023 0.000) 34.023 3.392 ( 0.000 -4.640 0.000) 4.640 3.429 ( 0.000 -5.986 0.000) 5.986 3.434 ( 0.000 -7.539 0.000) 7.539 3.484 ( 0.000 -6.625 0.000) 6.625 3.736 ( 0.000 5.305 0.000) 5.305 3.739 ( 0.000 4.843 0.000) 4.843 3.897 ( 0.000 8.706 0.000) 8.706 3.930 ( 0.000 6.003 0.000) 6.003 3.968 ( 0.000 5.390 0.000) 5.390 3.979 ( 0.000 7.967 0.000) 7.967 4.009 ( 0.000 -5.084 0.000) 5.084 4.079 ( 0.000 0.547 0.000) 0.547 4.565 ( 0.000 13.669 0.000) 13.669 4.591 ( 0.000 29.145 0.000) 29.145 4.626 ( 0.000 30.290 0.000) 30.290 4.660 ( 0.000 11.877 0.000) 11.877 4.872 ( 0.000 16.228 0.000) 16.228 4.895 ( 0.000 24.538 0.000) 24.538 4.908 ( 0.000 24.635 0.000) 24.635 5.018 ( 0.000 10.440 0.000) 10.440 5.280 ( 0.000 -11.418 0.000) 11.418 5.378 ( 0.000 -13.511 0.000) 13.511 5.502 ( 0.000 -19.233 0.000) 19.233 5.598 ( 0.000 -15.787 0.000) 15.787 5.764 ( 0.000 -10.720 0.000) 10.720 5.816 ( 0.000 -11.220 0.000) 11.220 5.903 ( 0.000 -12.454 0.000) 12.454 5.957 ( 0.000 -6.759 0.000) 6.759 6.059 ( 0.000 -3.097 0.000) 3.097 6.139 ( 0.000 3.090 0.000) 3.090 6.546 ( 0.000 -7.774 0.000) 7.774 6.717 ( 0.000 -10.018 0.000) 10.018 6.883 ( 0.000 -12.889 0.000) 12.889 6.941 ( 0.000 -14.348 0.000) 14.348 6.979 ( 0.000 -18.236 0.000) 18.236 7.025 ( 0.000 -19.878 0.000) 19.878 7.424 ( 0.000 -4.811 0.000) 4.811 7.470 ( 0.000 -2.887 0.000) 2.887 7.491 ( 0.000 -7.266 0.000) 7.266 7.568 ( 0.000 -2.120 0.000) 2.120 7.607 ( 0.000 -0.252 0.000) 0.252 7.635 ( 0.000 -2.428 0.000) 2.428 7.673 ( 0.000 -1.745 0.000) 1.745 7.693 ( 0.000 -2.035 0.000) 2.035 7.715 ( 0.000 -5.512 0.000) 5.512 7.728 ( 0.000 -0.117 0.000) 0.117 7.763 ( 0.000 -1.723 0.000) 1.723 7.814 ( 0.000 -1.235 0.000) 1.235 7.815 ( 0.000 1.134 0.000) 1.134 7.823 ( 0.000 4.142 0.000) 4.142 7.856 ( 0.000 1.329 0.000) 1.329 7.886 ( 0.000 3.596 0.000) 3.596 7.910 ( 0.000 -4.254 0.000) 4.254 7.945 ( 0.000 -2.013 0.000) 2.013 8.023 ( 0.000 0.608 0.000) 0.608 8.049 ( 0.000 0.554 0.000) 0.554 8.527 ( 0.000 -0.337 0.000) 0.337 8.550 ( 0.000 -0.795 0.000) 0.795 8.610 ( 0.000 -0.715 0.000) 0.715 8.651 ( 0.000 -2.057 0.000) 2.057 8.837 ( 0.000 3.708 0.000) 3.708 8.878 ( 0.000 1.631 0.000) 1.631 8.892 ( 0.000 0.738 0.000) 0.738 8.904 ( 0.000 1.881 0.000) 1.881 9.266 ( 0.000 -1.344 0.000) 1.344 9.284 ( 0.000 -3.244 0.000) 3.244 9.319 ( 0.000 -0.065 0.000) 0.065 9.365 ( 0.000 -3.307 0.000) 3.307 9.599 ( 0.000 -2.960 0.000) 2.960 9.603 ( 0.000 -1.346 0.000) 1.346 9.606 ( 0.000 -2.644 0.000) 2.644 9.657 ( 0.000 -2.806 0.000) 2.806 10.541 ( 0.000 3.489 0.000) 3.489 10.544 ( 0.000 1.409 0.000) 1.409 10.546 ( 0.000 2.987 0.000) 2.987 10.558 ( 0.000 1.372 0.000) 1.372 10.617 ( 0.000 2.751 0.000) 2.751 10.629 ( 0.000 2.733 0.000) 2.733 10.821 ( 0.000 1.418 0.000) 1.418 10.840 ( 0.000 0.352 0.000) 0.352 10.897 ( 0.000 -1.387 0.000) 1.387 10.900 ( 0.000 0.012 0.000) 0.012 11.097 ( 0.000 -2.552 0.000) 2.552 11.105 ( 0.000 -2.084 0.000) 2.084 11.353 ( 0.000 0.293 0.000) 0.293 11.364 ( 0.000 0.223 0.000) 0.223 11.418 ( 0.000 1.073 0.000) 1.073 11.421 ( 0.000 1.733 0.000) 1.733 11.537 ( 0.000 6.539 0.000) 6.539 11.559 ( 0.000 6.352 0.000) 6.352 11.561 ( 0.000 6.119 0.000) 6.119 11.575 ( 0.000 6.020 0.000) 6.020 11.644 ( 0.000 3.612 0.000) 3.612 11.668 ( 0.000 3.832 0.000) 3.832 11.688 ( 0.000 4.695 0.000) 4.695 11.695 ( 0.000 4.257 0.000) 4.257 12.000 ( 0.000 -2.020 0.000) 2.020 12.005 ( 0.000 -1.889 0.000) 1.889 12.073 ( 0.000 -2.295 0.000) 2.295 12.094 ( 0.000 -2.671 0.000) 2.671 12.141 ( 0.000 -0.822 0.000) 0.822 12.180 ( 0.000 -1.447 0.000) 1.447 12.201 ( 0.000 -0.687 0.000) 0.687 12.203 ( 0.000 -0.893 0.000) 0.893 12.247 ( 0.000 -3.806 0.000) 3.806 12.278 ( 0.000 -3.837 0.000) 3.837 12.302 ( 0.000 -6.547 0.000) 6.547 12.307 ( 0.000 -6.155 0.000) 6.155 12.361 ( 0.000 1.664 0.000) 1.664 12.383 ( 0.000 -0.069 0.000) 0.069 12.455 ( 0.000 -0.977 0.000) 0.977 12.459 ( 0.000 -0.459 0.000) 0.459 12.506 ( 0.000 2.255 0.000) 2.255 12.507 ( 0.000 1.505 0.000) 1.505 12.509 ( 0.000 1.359 0.000) 1.359 12.514 ( 0.000 1.631 0.000) 1.631 12.606 ( 0.000 2.309 0.000) 2.309 12.671 ( 0.000 1.762 0.000) 1.762 12.711 ( 0.000 -0.182 0.000) 0.182 12.715 ( 0.000 3.415 0.000) 3.415 12.736 ( 0.000 3.299 0.000) 3.299 12.740 ( 0.000 1.110 0.000) 1.110 12.756 ( 0.000 1.809 0.000) 1.809 12.762 ( 0.000 -0.100 0.000) 0.100 12.797 ( 0.000 1.240 0.000) 1.240 12.841 ( 0.000 1.595 0.000) 1.595 12.895 ( 0.000 1.187 0.000) 1.187 12.912 ( 0.000 -0.265 0.000) 0.265 12.928 ( 0.000 -1.548 0.000) 1.548 12.943 ( 0.000 2.158 0.000) 2.158 12.974 ( 0.000 1.593 0.000) 1.593 13.003 ( 0.000 0.624 0.000) 0.624 13.021 ( 0.000 -2.434 0.000) 2.434 13.022 ( 0.000 0.189 0.000) 0.189 13.045 ( 0.000 -0.732 0.000) 0.732 13.097 ( 0.000 -1.606 0.000) 1.606 13.125 ( 0.000 -0.392 0.000) 0.392 13.161 ( 0.000 -0.968 0.000) 0.968 13.229 ( 0.000 -1.211 0.000) 1.211 13.258 ( 0.000 -1.536 0.000) 1.536 13.486 ( 0.000 -12.115 0.000) 12.115 13.487 ( 0.000 -11.760 0.000) 11.760 13.641 ( 0.000 -14.990 0.000) 14.990 13.643 ( 0.000 -15.223 0.000) 15.223 13.749 ( 0.000 -14.268 0.000) 14.268 13.753 ( 0.000 -14.317 0.000) 14.317 13.826 ( 0.000 -13.487 0.000) 13.487 13.838 ( 0.000 -13.660 0.000) 13.660 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 15.547 9.629 0.000) 18.287 0.621 ( 11.177 16.728 0.000) 20.119 0.935 ( -2.994 5.219 0.000) 6.017 1.003 ( 0.051 14.811 0.000) 14.811 1.025 ( -3.989 8.241 0.000) 9.156 1.026 ( 1.465 3.770 0.000) 4.044 1.055 ( 0.492 -0.454 0.000) 0.670 1.109 ( -2.673 3.357 0.000) 4.291 1.248 ( -1.880 3.539 0.000) 4.007 1.285 ( 1.669 1.845 0.000) 2.488 1.293 ( 3.659 7.655 0.000) 8.485 1.326 ( -0.966 0.978 0.000) 1.375 1.358 ( 1.320 6.100 0.000) 6.242 1.386 ( -1.407 -0.775 0.000) 1.606 1.493 ( -1.199 3.215 0.000) 3.432 1.523 ( 0.523 -2.530 0.000) 2.584 1.526 ( -2.046 -0.355 0.000) 2.076 1.566 ( 0.406 -3.748 0.000) 3.770 1.588 ( 0.117 -3.720 0.000) 3.722 1.610 ( -4.426 0.505 0.000) 4.455 1.758 ( 0.759 -0.170 0.000) 0.778 1.818 ( -2.446 -0.275 0.000) 2.461 1.922 ( 0.905 1.956 0.000) 2.155 1.987 ( -3.581 0.154 0.000) 3.585 2.159 ( 3.250 -0.672 0.000) 3.319 2.223 ( -0.865 -6.922 0.000) 6.975 2.335 ( 1.818 24.204 0.000) 24.272 2.366 ( 1.310 11.128 0.000) 11.205 2.412 ( -1.691 36.246 0.000) 36.285 2.465 ( -2.157 1.814 0.000) 2.819 2.478 ( 2.198 -1.043 0.000) 2.433 2.595 ( -2.171 7.605 0.000) 7.908 2.662 ( -1.237 -1.820 0.000) 2.201 2.681 ( -1.933 -5.025 0.000) 5.384 2.751 ( 0.912 -7.275 0.000) 7.332 2.770 ( 0.463 -11.180 0.000) 11.190 2.804 ( 1.073 1.820 0.000) 2.113 2.855 ( -1.124 2.193 0.000) 2.464 2.913 ( 0.633 -0.323 0.000) 0.710 2.938 ( -0.537 1.896 0.000) 1.971 3.078 ( 0.729 -10.532 0.000) 10.557 3.111 ( -0.660 -9.224 0.000) 9.248 3.212 ( 0.390 33.227 0.000) 33.230 3.216 ( 0.275 33.597 0.000) 33.598 3.402 ( 0.651 -5.457 0.000) 5.496 3.424 ( -0.461 -5.773 0.000) 5.791 3.450 ( 1.380 -7.010 0.000) 7.145 3.486 ( 0.050 -6.463 0.000) 6.463 3.735 ( -0.061 4.948 0.000) 4.948 3.737 ( -0.141 4.761 0.000) 4.763 3.902 ( 0.294 8.284 0.000) 8.289 3.919 ( -0.767 6.695 0.000) 6.739 3.979 ( 0.826 5.090 0.000) 5.156 3.988 ( 0.733 9.557 0.000) 9.585 4.010 ( 0.357 -6.618 0.000) 6.628 4.065 ( -1.334 -0.084 0.000) 1.337 4.574 ( 0.881 14.391 0.000) 14.418 4.591 ( 0.133 27.764 0.000) 27.764 4.625 ( 0.012 29.276 0.000) 29.276 4.657 ( -0.850 13.241 0.000) 13.268 4.882 ( 0.669 20.411 0.000) 20.422 4.904 ( -0.393 24.423 0.000) 24.426 4.918 ( 2.205 18.871 0.000) 18.999 5.005 ( -1.359 11.242 0.000) 11.324 5.289 ( 0.866 -11.557 0.000) 11.590 5.350 ( -2.046 -12.255 0.000) 12.425 5.517 ( 1.402 -18.611 0.000) 18.664 5.584 ( -1.306 -16.247 0.000) 16.299 5.769 ( 0.529 -10.822 0.000) 10.834 5.804 ( -0.970 -11.160 0.000) 11.202 5.920 ( 1.448 -12.546 0.000) 12.629 5.962 ( 0.150 -9.526 0.000) 9.528 6.063 ( 0.699 -0.444 0.000) 0.828 6.132 ( -1.196 2.109 0.000) 2.424 6.571 ( 2.395 -7.925 0.000) 8.279 6.692 ( -2.419 -9.347 0.000) 9.655 6.889 ( 0.601 -13.415 0.000) 13.429 6.930 ( -0.966 -14.283 0.000) 14.316 6.987 ( 0.728 -18.385 0.000) 18.399 7.019 ( -0.591 -19.566 0.000) 19.575 7.446 ( 1.697 -5.366 0.000) 5.628 7.476 ( 0.371 -3.665 0.000) 3.684 7.506 ( 1.395 -6.798 0.000) 6.939 7.559 ( -0.801 -2.855 0.000) 2.965 7.622 ( 1.324 -0.347 0.000) 1.369 7.642 ( 0.739 -2.434 0.000) 2.544 7.669 ( -0.529 -1.372 0.000) 1.470 7.699 ( -1.471 -4.914 0.000) 5.130 7.711 ( 1.393 -2.356 0.000) 2.737 7.749 ( 2.085 -0.034 0.000) 2.085 7.754 ( -0.857 -1.911 0.000) 2.094 7.801 ( -0.215 0.381 0.000) 0.438 7.820 ( -0.382 3.604 0.000) 3.624 7.835 ( 1.085 0.574 0.000) 1.227 7.866 ( -2.640 -0.442 0.000) 2.677 7.872 ( 1.676 1.320 0.000) 2.134 7.883 ( -1.319 1.036 0.000) 1.677 7.961 ( 1.499 -1.672 0.000) 2.246 7.991 ( -2.960 0.852 0.000) 3.080 8.034 ( -1.396 0.116 0.000) 1.401 8.532 ( 0.676 -0.362 0.000) 0.767 8.566 ( 1.491 -1.118 0.000) 1.864 8.591 ( -1.708 -0.659 0.000) 1.831 8.637 ( -1.362 -2.123 0.000) 2.522 8.836 ( -0.042 3.883 0.000) 3.884 8.864 ( -1.941 4.005 0.000) 4.451 8.882 ( 0.309 1.558 0.000) 1.588 8.895 ( -0.296 1.364 0.000) 1.396 9.248 ( -0.275 -1.714 0.000) 1.736 9.290 ( -1.930 -0.852 0.000) 2.110 9.335 ( 3.226 -3.318 0.000) 4.627 9.388 ( 1.240 -3.114 0.000) 3.351 9.566 ( -1.787 -1.260 0.000) 2.187 9.570 ( -2.094 -2.147 0.000) 2.999 9.645 ( 1.812 -2.717 0.000) 3.266 9.670 ( 0.640 -3.061 0.000) 3.127 10.541 ( 0.007 3.078 0.000) 3.078 10.545 ( -0.149 2.906 0.000) 2.909 10.547 ( 0.252 1.696 0.000) 1.715 10.557 ( -0.129 1.494 0.000) 1.500 10.617 ( 0.027 2.788 0.000) 2.788 10.625 ( -0.341 2.840 0.000) 2.860 10.824 ( 0.330 1.301 0.000) 1.342 10.838 ( -0.208 0.531 0.000) 0.570 10.898 ( 0.018 -1.279 0.000) 1.279 10.899 ( -0.065 -0.213 0.000) 0.223 11.100 ( 0.252 -2.504 0.000) 2.517 11.106 ( 0.016 -2.173 0.000) 2.173 11.355 ( 0.197 0.275 0.000) 0.338 11.364 ( -0.088 0.129 0.000) 0.156 11.419 ( 0.030 1.166 0.000) 1.166 11.421 ( -0.048 1.628 0.000) 1.628 11.540 ( 0.319 6.516 0.000) 6.523 11.555 ( -0.301 6.387 0.000) 6.394 11.563 ( 0.193 6.081 0.000) 6.084 11.573 ( -0.188 5.935 0.000) 5.938 11.647 ( 0.327 3.706 0.000) 3.720 11.664 ( -0.363 3.853 0.000) 3.870 11.690 ( 0.150 4.604 0.000) 4.607 11.695 ( -0.041 4.314 0.000) 4.314 11.999 ( -0.040 -1.963 0.000) 1.963 12.004 ( -0.189 -2.004 0.000) 2.013 12.077 ( 0.396 -2.454 0.000) 2.485 12.092 ( -0.188 -2.698 0.000) 2.704 12.147 ( 0.684 -0.813 0.000) 1.062 12.184 ( 0.405 -1.411 0.000) 1.468 12.188 ( -0.998 -0.731 0.000) 1.237 12.203 ( -0.285 -1.086 0.000) 1.122 12.254 ( 0.546 -3.704 0.000) 3.744 12.275 ( -0.330 -3.800 0.000) 3.814 12.301 ( 0.028 -6.408 0.000) 6.408 12.306 ( -0.101 -6.201 0.000) 6.202 12.365 ( 0.409 1.378 0.000) 1.437 12.381 ( -0.229 0.166 0.000) 0.283 12.455 ( 0.050 -0.886 0.000) 0.887 12.458 ( -0.073 -0.518 0.000) 0.523 12.506 ( -0.045 1.418 0.000) 1.419 12.507 ( 0.035 2.005 0.000) 2.006 12.508 ( -0.057 1.488 0.000) 1.489 12.513 ( -0.130 1.746 0.000) 1.750 12.617 ( 1.060 2.213 0.000) 2.454 12.671 ( -0.623 1.506 0.000) 1.630 12.697 ( -0.338 1.479 0.000) 1.517 12.712 ( -0.308 3.142 0.000) 3.157 12.738 ( -0.044 1.688 0.000) 1.689 12.748 ( 0.794 1.871 0.000) 2.033 12.749 ( -0.488 1.059 0.000) 1.166 12.765 ( 0.065 0.959 0.000) 0.961 12.803 ( 0.560 1.247 0.000) 1.367 12.834 ( -0.668 1.542 0.000) 1.680 12.891 ( -0.285 0.989 0.000) 1.029 12.899 ( -0.773 -0.130 0.000) 0.784 12.944 ( 1.057 -0.524 0.000) 1.180 12.949 ( 0.579 1.110 0.000) 1.252 12.970 ( -0.400 1.600 0.000) 1.650 12.991 ( -1.004 -0.558 0.000) 1.148 13.023 ( 0.129 0.113 0.000) 0.172 13.027 ( 0.149 -1.148 0.000) 1.158 13.050 ( 0.852 -0.491 0.000) 0.983 13.091 ( -0.635 -1.402 0.000) 1.540 13.130 ( 0.515 -0.497 0.000) 0.716 13.156 ( -0.505 -0.894 0.000) 1.027 13.233 ( 0.405 -1.259 0.000) 1.323 13.254 ( -0.427 -1.487 0.000) 1.547 13.486 ( 0.003 -12.080 0.000) 12.080 13.487 ( -0.020 -11.831 0.000) 11.831 13.644 ( 0.069 -15.232 0.000) 15.232 13.645 ( 0.151 -15.286 0.000) 15.287 13.750 ( 0.059 -14.319 0.000) 14.319 13.752 ( -0.054 -14.316 0.000) 14.317 13.827 ( 0.161 -13.523 0.000) 13.524 13.836 ( -0.173 -13.645 0.000) 13.646 ======================= Grid point 7 (6/27) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -2.383 6.214 0.000) 6.655 0.797 ( 2.383 6.214 0.000) 6.655 0.888 ( -4.759 7.019 0.000) 8.480 0.888 ( 4.759 7.019 0.000) 8.480 1.033 ( -1.139 7.511 0.000) 7.597 1.033 ( 1.139 7.511 0.000) 7.597 1.071 ( -1.195 2.688 0.000) 2.941 1.071 ( 1.195 2.688 0.000) 2.941 1.260 ( -3.111 4.469 0.000) 5.446 1.260 ( 3.111 4.469 0.000) 5.446 1.326 ( -2.172 4.218 0.000) 4.744 1.326 ( 2.172 4.218 0.000) 4.744 1.376 ( -0.116 3.876 0.000) 3.878 1.376 ( 0.116 3.876 0.000) 3.878 1.478 ( -0.660 2.353 0.000) 2.444 1.478 ( 0.660 2.353 0.000) 2.444 1.549 ( -1.736 -2.101 0.000) 2.726 1.549 ( 1.736 -2.101 0.000) 2.726 1.583 ( -0.628 -3.006 0.000) 3.071 1.583 ( 0.628 -3.006 0.000) 3.071 1.777 ( -1.477 -0.097 0.000) 1.480 1.777 ( 1.477 -0.097 0.000) 1.480 1.937 ( -1.201 0.764 0.000) 1.424 1.937 ( 1.201 0.764 0.000) 1.424 2.201 ( -1.381 -5.959 0.000) 6.117 2.201 ( 1.381 -5.959 0.000) 6.117 2.372 ( -2.251 41.956 0.000) 42.016 2.372 ( 2.251 41.956 0.000) 42.016 2.419 ( -2.592 -0.735 0.000) 2.695 2.419 ( 2.592 -0.735 0.000) 2.695 2.534 ( -3.466 0.637 0.000) 3.524 2.534 ( 3.466 0.637 0.000) 3.524 2.654 ( -0.578 -2.722 0.000) 2.782 2.654 ( 0.578 -2.722 0.000) 2.782 2.766 ( -0.612 -10.090 0.000) 10.108 2.766 ( 0.612 -10.090 0.000) 10.108 2.830 ( -1.421 2.176 0.000) 2.599 2.830 ( 1.421 2.176 0.000) 2.599 2.926 ( -0.644 0.838 0.000) 1.056 2.926 ( 0.644 0.838 0.000) 1.056 3.095 ( -0.920 -9.066 0.000) 9.112 3.095 ( 0.920 -9.066 0.000) 9.112 3.217 ( -0.119 32.791 0.000) 32.791 3.217 ( 0.119 32.791 0.000) 32.791 3.413 ( -0.552 -5.524 0.000) 5.552 3.413 ( 0.552 -5.524 0.000) 5.552 3.477 ( -1.090 -6.472 0.000) 6.563 3.477 ( 1.090 -6.472 0.000) 6.563 3.735 ( -0.084 4.596 0.000) 4.597 3.735 ( 0.084 4.596 0.000) 4.597 3.908 ( -0.391 7.745 0.000) 7.755 3.908 ( 0.391 7.745 0.000) 7.755 3.992 ( -0.374 5.915 0.000) 5.927 3.992 ( 0.374 5.915 0.000) 5.927 4.033 ( -1.726 -2.353 0.000) 2.918 4.033 ( 1.726 -2.353 0.000) 2.918 4.591 ( -0.435 21.202 0.000) 21.206 4.591 ( 0.435 21.202 0.000) 21.206 4.633 ( -1.020 21.392 0.000) 21.417 4.633 ( 1.020 21.392 0.000) 21.417 4.894 ( -0.567 23.590 0.000) 23.597 4.894 ( 0.567 23.590 0.000) 23.597 4.967 ( -2.392 13.636 0.000) 13.844 4.967 ( 2.392 13.636 0.000) 13.844 5.313 ( -1.583 -11.848 0.000) 11.953 5.313 ( 1.583 -11.848 0.000) 11.953 5.551 ( -1.873 -17.374 0.000) 17.475 5.551 ( 1.873 -17.374 0.000) 17.475 5.784 ( -0.959 -11.016 0.000) 11.057 5.784 ( 0.959 -11.016 0.000) 11.057 5.950 ( -1.342 -12.383 0.000) 12.456 5.950 ( 1.342 -12.383 0.000) 12.456 6.094 ( -2.223 2.059 0.000) 3.031 6.094 ( 2.223 2.059 0.000) 3.031 6.631 ( -3.394 -8.425 0.000) 9.083 6.631 ( 3.394 -8.425 0.000) 9.083 6.907 ( -1.210 -14.032 0.000) 14.084 6.907 ( 1.210 -14.032 0.000) 14.084 7.004 ( -0.911 -18.901 0.000) 18.923 7.004 ( 0.911 -18.901 0.000) 18.923 7.473 ( -0.846 -4.954 0.000) 5.025 7.473 ( 0.846 -4.954 0.000) 5.025 7.537 ( -1.447 -5.073 0.000) 5.275 7.537 ( 1.447 -5.073 0.000) 5.275 7.650 ( -1.283 -0.615 0.000) 1.423 7.650 ( 1.283 -0.615 0.000) 1.423 7.666 ( -1.583 -3.327 0.000) 3.684 7.666 ( 1.583 -3.327 0.000) 3.684 7.735 ( -1.009 -2.243 0.000) 2.459 7.735 ( 1.009 -2.243 0.000) 2.459 7.803 ( -2.940 -0.415 0.000) 2.969 7.803 ( 2.940 -0.415 0.000) 2.969 7.809 ( -0.965 1.443 0.000) 1.736 7.809 ( 0.965 1.443 0.000) 1.736 7.859 ( -1.286 1.806 0.000) 2.217 7.859 ( 1.286 1.806 0.000) 2.217 7.923 ( -3.399 1.082 0.000) 3.567 7.923 ( 3.399 1.082 0.000) 3.567 7.998 ( -2.051 -0.838 0.000) 2.215 7.998 ( 2.051 -0.838 0.000) 2.215 8.555 ( -1.638 -0.524 0.000) 1.720 8.555 ( 1.638 -0.524 0.000) 1.720 8.602 ( -1.998 -1.727 0.000) 2.641 8.602 ( 1.998 -1.727 0.000) 2.641 8.840 ( -0.577 4.331 0.000) 4.369 8.840 ( 0.577 4.331 0.000) 4.369 8.889 ( -0.361 1.392 0.000) 1.438 8.889 ( 0.361 1.392 0.000) 1.438 9.258 ( -1.187 -1.331 0.000) 1.783 9.258 ( 1.187 -1.331 0.000) 1.783 9.388 ( -1.600 -3.805 0.000) 4.128 9.388 ( 1.600 -3.805 0.000) 4.128 9.545 ( -0.024 -0.990 0.000) 0.991 9.545 ( 0.024 -0.990 0.000) 0.991 9.670 ( -0.668 -3.064 0.000) 3.136 9.670 ( 0.668 -3.064 0.000) 3.136 10.542 ( -0.106 2.897 0.000) 2.899 10.542 ( 0.106 2.897 0.000) 2.899 10.553 ( -0.277 1.654 0.000) 1.677 10.553 ( 0.277 1.654 0.000) 1.677 10.619 ( -0.206 2.838 0.000) 2.845 10.619 ( 0.206 2.838 0.000) 2.845 10.832 ( -0.370 0.945 0.000) 1.015 10.832 ( 0.370 0.945 0.000) 1.015 10.898 ( -0.046 -0.764 0.000) 0.766 10.898 ( 0.046 -0.764 0.000) 0.766 11.105 ( -0.159 -2.364 0.000) 2.369 11.105 ( 0.159 -2.364 0.000) 2.369 11.360 ( -0.257 0.213 0.000) 0.334 11.360 ( 0.257 0.213 0.000) 0.334 11.420 ( -0.051 1.390 0.000) 1.391 11.420 ( 0.051 1.390 0.000) 1.391 11.548 ( -0.440 6.456 0.000) 6.471 11.548 ( 0.440 6.456 0.000) 6.471 11.568 ( -0.283 5.991 0.000) 5.997 11.568 ( 0.283 5.991 0.000) 5.997 11.655 ( -0.466 3.808 0.000) 3.836 11.655 ( 0.466 3.808 0.000) 3.836 11.693 ( -0.129 4.458 0.000) 4.460 11.693 ( 0.129 4.458 0.000) 4.460 12.000 ( -0.178 -1.920 0.000) 1.928 12.000 ( 0.178 -1.920 0.000) 1.928 12.086 ( -0.436 -2.662 0.000) 2.698 12.086 ( 0.436 -2.662 0.000) 2.698 12.166 ( -1.110 -0.787 0.000) 1.361 12.166 ( 1.110 -0.787 0.000) 1.361 12.194 ( -0.554 -1.304 0.000) 1.416 12.194 ( 0.554 -1.304 0.000) 1.416 12.265 ( -0.582 -3.710 0.000) 3.755 12.265 ( 0.582 -3.710 0.000) 3.755 12.303 ( -0.127 -6.298 0.000) 6.300 12.303 ( 0.127 -6.298 0.000) 6.300 12.374 ( -0.440 0.761 0.000) 0.879 12.374 ( 0.440 0.761 0.000) 0.879 12.457 ( -0.082 -0.684 0.000) 0.689 12.457 ( 0.082 -0.684 0.000) 0.689 12.506 ( -0.046 1.294 0.000) 1.295 12.506 ( 0.046 1.294 0.000) 1.295 12.510 ( -0.156 1.979 0.000) 1.985 12.510 ( 0.156 1.979 0.000) 1.985 12.645 ( -1.571 1.923 0.000) 2.483 12.645 ( 1.571 1.923 0.000) 2.483 12.703 ( -0.540 2.338 0.000) 2.400 12.703 ( 0.540 2.338 0.000) 2.400 12.741 ( -0.283 1.303 0.000) 1.333 12.741 ( 0.283 1.303 0.000) 1.333 12.761 ( -0.450 1.523 0.000) 1.589 12.761 ( 0.450 1.523 0.000) 1.589 12.818 ( -0.892 1.376 0.000) 1.640 12.818 ( 0.892 1.376 0.000) 1.640 12.889 ( -0.192 0.486 0.000) 0.523 12.889 ( 0.192 0.486 0.000) 0.523 12.960 ( -0.633 1.998 0.000) 2.096 12.960 ( 0.633 1.998 0.000) 2.096 12.968 ( -1.196 -1.512 0.000) 1.928 12.968 ( 1.196 -1.512 0.000) 1.928 13.026 ( -0.129 -0.199 0.000) 0.237 13.026 ( 0.129 -0.199 0.000) 0.237 13.073 ( -1.164 -0.963 0.000) 1.511 13.073 ( 1.164 -0.963 0.000) 1.511 13.143 ( -0.743 -0.712 0.000) 1.029 13.143 ( 0.743 -0.712 0.000) 1.029 13.243 ( -0.590 -1.372 0.000) 1.494 13.243 ( 0.590 -1.372 0.000) 1.494 13.487 ( -0.026 -11.976 0.000) 11.976 13.487 ( 0.026 -11.976 0.000) 11.976 13.645 ( -0.060 -15.275 0.000) 15.275 13.645 ( 0.060 -15.275 0.000) 15.275 13.751 ( -0.064 -14.320 0.000) 14.321 13.751 ( 0.064 -14.320 0.000) 14.321 13.832 ( -0.237 -13.594 0.000) 13.596 13.832 ( 0.237 -13.594 0.000) 13.596 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 0.000 15.723 0.000) 15.723 0.933 ( 0.000 15.813 0.000) 15.813 0.957 ( 0.000 -7.266 0.000) 7.266 0.995 ( 0.000 3.482 0.000) 3.482 1.023 ( 0.000 -2.067 0.000) 2.067 1.139 ( 0.000 6.241 0.000) 6.241 1.173 ( 0.000 -3.745 0.000) 3.745 1.206 ( 0.000 1.160 0.000) 1.160 1.271 ( 0.000 0.017 0.000) 0.017 1.291 ( 0.000 -0.966 0.000) 0.966 1.351 ( 0.000 0.921 0.000) 0.921 1.368 ( 0.000 -0.104 0.000) 0.104 1.418 ( 0.000 -3.644 0.000) 3.644 1.451 ( 0.000 -4.792 0.000) 4.792 1.455 ( 0.000 -2.737 0.000) 2.737 1.457 ( 0.000 5.745 0.000) 5.745 1.498 ( 0.000 3.428 0.000) 3.428 1.579 ( 0.000 11.805 0.000) 11.805 1.619 ( 0.000 5.637 0.000) 5.637 1.737 ( 0.000 -9.965 0.000) 9.965 1.740 ( 0.000 -1.460 0.000) 1.460 1.769 ( 0.000 8.437 0.000) 8.437 1.931 ( 0.000 -15.889 0.000) 15.889 1.957 ( 0.000 -6.781 0.000) 6.781 2.136 ( 0.000 7.034 0.000) 7.034 2.162 ( 0.000 7.914 0.000) 7.914 2.230 ( 0.000 -1.744 0.000) 1.744 2.427 ( 0.000 -13.842 0.000) 13.842 2.452 ( 0.000 1.544 0.000) 1.544 2.476 ( 0.000 -0.769 0.000) 0.769 2.498 ( 0.000 -4.625 0.000) 4.625 2.521 ( 0.000 -4.983 0.000) 4.983 2.664 ( 0.000 -0.963 0.000) 0.963 2.706 ( 0.000 4.021 0.000) 4.021 2.769 ( 0.000 -10.068 0.000) 10.068 2.840 ( 0.000 0.608 0.000) 0.608 2.849 ( 0.000 -7.134 0.000) 7.134 2.875 ( 0.000 -1.857 0.000) 1.857 2.929 ( 0.000 -1.528 0.000) 1.528 2.949 ( 0.000 -1.041 0.000) 1.041 3.322 ( 0.000 -0.985 0.000) 0.985 3.330 ( 0.000 2.624 0.000) 2.624 3.334 ( 0.000 -1.851 0.000) 1.851 3.346 ( 0.000 -2.054 0.000) 2.054 3.528 ( 0.000 48.396 0.000) 48.396 3.671 ( 0.000 36.563 0.000) 36.563 3.739 ( 0.000 4.094 0.000) 4.094 3.803 ( 0.000 3.862 0.000) 3.862 3.932 ( 0.000 7.558 0.000) 7.558 4.024 ( 0.000 10.843 0.000) 10.843 4.059 ( 0.000 27.788 0.000) 27.788 4.075 ( 0.000 9.796 0.000) 9.796 4.085 ( 0.000 21.354 0.000) 21.354 4.125 ( 0.000 2.742 0.000) 2.742 4.127 ( 0.000 38.817 0.000) 38.817 4.141 ( 0.000 4.407 0.000) 4.407 4.765 ( 0.000 -41.076 0.000) 41.076 4.828 ( 0.000 -13.813 0.000) 13.813 4.869 ( 0.000 -29.522 0.000) 29.522 4.900 ( 0.000 -29.080 0.000) 29.080 4.989 ( 0.000 -8.273 0.000) 8.273 5.005 ( 0.000 13.189 0.000) 13.189 5.174 ( 0.000 12.707 0.000) 12.707 5.196 ( 0.000 -0.581 0.000) 0.581 5.352 ( 0.000 28.715 0.000) 28.715 5.367 ( 0.000 36.031 0.000) 36.031 5.496 ( 0.000 16.809 0.000) 16.809 5.522 ( 0.000 -8.761 0.000) 8.761 5.537 ( 0.000 -2.162 0.000) 2.162 5.583 ( 0.000 20.325 0.000) 20.325 5.676 ( 0.000 -0.553 0.000) 0.553 5.737 ( 0.000 -7.096 0.000) 7.096 6.069 ( 0.000 0.017 0.000) 0.017 6.113 ( 0.000 -11.112 0.000) 11.112 6.357 ( 0.000 -27.418 0.000) 27.418 6.365 ( 0.000 -11.307 0.000) 11.307 6.493 ( 0.000 -24.845 0.000) 24.845 6.514 ( 0.000 -23.313 0.000) 23.313 6.568 ( 0.000 -12.399 0.000) 12.399 6.598 ( 0.000 -9.796 0.000) 9.796 7.351 ( 0.000 -1.680 0.000) 1.680 7.372 ( 0.000 -3.782 0.000) 3.782 7.440 ( 0.000 0.383 0.000) 0.383 7.493 ( 0.000 -4.442 0.000) 4.442 7.601 ( 0.000 -0.221 0.000) 0.221 7.605 ( 0.000 0.319 0.000) 0.319 7.625 ( 0.000 -1.919 0.000) 1.919 7.627 ( 0.000 -2.414 0.000) 2.414 7.689 ( 0.000 0.860 0.000) 0.860 7.721 ( 0.000 -1.465 0.000) 1.465 7.759 ( 0.000 1.597 0.000) 1.597 7.804 ( 0.000 1.063 0.000) 1.063 7.820 ( 0.000 -4.101 0.000) 4.101 7.829 ( 0.000 -0.305 0.000) 0.305 7.878 ( 0.000 0.755 0.000) 0.755 7.900 ( 0.000 -1.930 0.000) 1.930 7.901 ( 0.000 3.040 0.000) 3.040 7.931 ( 0.000 0.364 0.000) 0.364 8.038 ( 0.000 0.828 0.000) 0.828 8.051 ( 0.000 -0.306 0.000) 0.306 8.523 ( 0.000 0.094 0.000) 0.094 8.532 ( 0.000 -0.775 0.000) 0.775 8.599 ( 0.000 -0.205 0.000) 0.205 8.611 ( 0.000 -1.465 0.000) 1.465 8.916 ( 0.000 2.847 0.000) 2.847 8.920 ( 0.000 1.834 0.000) 1.834 8.920 ( 0.000 1.895 0.000) 1.895 8.938 ( 0.000 0.724 0.000) 0.724 9.221 ( 0.000 -1.863 0.000) 1.863 9.229 ( 0.000 -1.959 0.000) 1.959 9.299 ( 0.000 -2.053 0.000) 2.053 9.303 ( 0.000 -1.482 0.000) 1.482 9.555 ( 0.000 -0.332 0.000) 0.332 9.563 ( 0.000 -0.925 0.000) 0.925 9.572 ( 0.000 -1.411 0.000) 1.411 9.590 ( 0.000 -3.178 0.000) 3.178 10.600 ( 0.000 2.837 0.000) 2.837 10.606 ( 0.000 2.069 0.000) 2.069 10.606 ( 0.000 1.991 0.000) 1.991 10.609 ( 0.000 2.088 0.000) 2.088 10.682 ( 0.000 4.161 0.000) 4.161 10.688 ( 0.000 3.531 0.000) 3.531 10.780 ( 0.000 -4.677 0.000) 4.677 10.781 ( 0.000 -4.839 0.000) 4.839 10.931 ( 0.000 4.191 0.000) 4.191 10.956 ( 0.000 4.279 0.000) 4.279 11.025 ( 0.000 -4.440 0.000) 4.440 11.044 ( 0.000 -3.909 0.000) 3.909 11.418 ( 0.000 4.465 0.000) 4.465 11.425 ( 0.000 4.237 0.000) 4.237 11.457 ( 0.000 1.107 0.000) 1.107 11.464 ( 0.000 0.965 0.000) 0.965 11.644 ( 0.000 2.464 0.000) 2.464 11.645 ( 0.000 1.612 0.000) 1.612 11.647 ( 0.000 2.317 0.000) 2.317 11.660 ( 0.000 1.842 0.000) 1.842 11.761 ( 0.000 8.588 0.000) 8.588 11.780 ( 0.000 7.783 0.000) 7.783 11.832 ( 0.000 8.732 0.000) 8.732 11.836 ( 0.000 8.652 0.000) 8.652 11.929 ( 0.000 -6.330 0.000) 6.330 11.930 ( 0.000 -5.446 0.000) 5.446 12.000 ( 0.000 -5.965 0.000) 5.965 12.006 ( 0.000 -6.962 0.000) 6.962 12.118 ( 0.000 -0.922 0.000) 0.922 12.132 ( 0.000 -2.479 0.000) 2.479 12.169 ( 0.000 -1.876 0.000) 1.876 12.179 ( 0.000 -3.192 0.000) 3.192 12.181 ( 0.000 -1.420 0.000) 1.420 12.188 ( 0.000 -1.478 0.000) 1.478 12.200 ( 0.000 -2.463 0.000) 2.463 12.209 ( 0.000 -2.302 0.000) 2.302 12.392 ( 0.000 0.970 0.000) 0.970 12.403 ( 0.000 2.030 0.000) 2.030 12.422 ( 0.000 -1.876 0.000) 1.876 12.437 ( 0.000 -1.476 0.000) 1.476 12.514 ( 0.000 0.378 0.000) 0.378 12.526 ( 0.000 0.660 0.000) 0.660 12.529 ( 0.000 -0.217 0.000) 0.217 12.532 ( 0.000 0.186 0.000) 0.186 12.657 ( 0.000 2.598 0.000) 2.598 12.697 ( 0.000 0.094 0.000) 0.094 12.723 ( 0.000 -2.107 0.000) 2.107 12.726 ( 0.000 -3.514 0.000) 3.514 12.818 ( 0.000 10.387 0.000) 10.387 12.856 ( 0.000 6.303 0.000) 6.303 12.862 ( 0.000 9.422 0.000) 9.422 12.881 ( 0.000 9.556 0.000) 9.556 12.901 ( 0.000 2.432 0.000) 2.432 12.911 ( 0.000 9.657 0.000) 9.657 12.921 ( 0.000 2.729 0.000) 2.729 12.929 ( 0.000 2.432 0.000) 2.432 12.943 ( 0.000 6.643 0.000) 6.643 12.963 ( 0.000 -2.334 0.000) 2.334 12.994 ( 0.000 -0.101 0.000) 0.101 13.012 ( 0.000 1.842 0.000) 1.842 13.028 ( 0.000 1.111 0.000) 1.111 13.031 ( 0.000 -1.246 0.000) 1.246 13.057 ( 0.000 3.451 0.000) 3.451 13.061 ( 0.000 -2.979 0.000) 2.979 13.104 ( 0.000 -1.384 0.000) 1.384 13.131 ( 0.000 -2.864 0.000) 2.864 13.206 ( 0.000 -1.509 0.000) 1.509 13.214 ( 0.000 -5.029 0.000) 5.029 13.227 ( 0.000 -8.456 0.000) 8.456 13.240 ( 0.000 -8.296 0.000) 8.296 13.277 ( 0.000 -16.920 0.000) 16.920 13.286 ( 0.000 -15.206 0.000) 15.206 13.417 ( 0.000 -13.213 0.000) 13.213 13.423 ( 0.000 -13.243 0.000) 13.243 13.500 ( 0.000 -15.659 0.000) 15.659 13.505 ( 0.000 -16.168 0.000) 16.168 ======================= Grid point 11 (8/27) ======================= q-point: ( 0.25 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 5.936 10.987 0.000) 12.488 0.951 ( 0.095 7.335 0.000) 7.335 0.966 ( 0.979 -5.650 0.000) 5.735 1.000 ( 1.544 8.795 0.000) 8.929 1.017 ( -0.390 -1.286 0.000) 1.344 1.125 ( -1.551 6.997 0.000) 7.167 1.175 ( 0.326 -1.549 0.000) 1.583 1.206 ( -0.324 0.992 0.000) 1.043 1.281 ( -0.263 0.677 0.000) 0.727 1.287 ( 1.510 -0.601 0.000) 1.625 1.336 ( -1.404 1.164 0.000) 1.824 1.362 ( -1.006 -1.283 0.000) 1.630 1.421 ( 0.354 -3.293 0.000) 3.312 1.425 ( -0.584 -0.166 0.000) 0.607 1.446 ( -0.546 -4.819 0.000) 4.850 1.460 ( -1.084 -3.507 0.000) 3.671 1.547 ( 3.798 7.586 0.000) 8.484 1.584 ( 0.820 9.894 0.000) 9.927 1.642 ( 1.760 7.753 0.000) 7.950 1.734 ( -2.633 6.528 0.000) 7.039 1.738 ( -0.089 -1.870 0.000) 1.872 1.744 ( -0.156 -4.248 0.000) 4.251 1.941 ( 0.641 -13.674 0.000) 13.689 1.949 ( -0.588 -7.034 0.000) 7.059 2.096 ( -2.292 7.213 0.000) 7.569 2.132 ( -2.620 6.684 0.000) 7.180 2.261 ( 2.264 -5.982 0.000) 6.396 2.390 ( -3.330 -13.321 0.000) 13.731 2.454 ( 0.188 0.850 0.000) 0.870 2.470 ( -0.553 -0.423 0.000) 0.696 2.503 ( 0.459 -5.241 0.000) 5.261 2.520 ( -0.188 -5.480 0.000) 5.483 2.662 ( 0.291 1.243 0.000) 1.277 2.697 ( -0.867 4.143 0.000) 4.232 2.804 ( 2.564 -10.890 0.000) 11.187 2.848 ( 0.912 1.785 0.000) 2.005 2.849 ( -0.103 -7.414 0.000) 7.414 2.890 ( 1.309 -1.888 0.000) 2.297 2.916 ( -1.301 -1.219 0.000) 1.782 2.941 ( -0.824 -1.335 0.000) 1.569 3.333 ( 0.890 -1.080 0.000) 1.400 3.337 ( 0.551 2.038 0.000) 2.112 3.343 ( 0.713 -1.186 0.000) 1.384 3.352 ( 0.388 -1.464 0.000) 1.514 3.536 ( 1.102 46.939 0.000) 46.952 3.641 ( -2.795 38.157 0.000) 38.259 3.746 ( 0.655 3.807 0.000) 3.863 3.790 ( -1.196 3.731 0.000) 3.918 3.940 ( 0.914 9.171 0.000) 9.217 4.004 ( -1.680 14.030 0.000) 14.131 4.070 ( 0.692 14.481 0.000) 14.497 4.077 ( 0.126 8.769 0.000) 8.770 4.090 ( 0.543 29.992 0.000) 29.996 4.120 ( -0.542 29.886 0.000) 29.891 4.127 ( 0.053 12.018 0.000) 12.018 4.136 ( -0.368 5.024 0.000) 5.037 4.776 ( 1.083 -39.423 0.000) 39.438 4.822 ( -0.636 -20.830 0.000) 20.839 4.869 ( 0.088 -26.665 0.000) 26.665 4.891 ( -0.806 -25.827 0.000) 25.839 4.990 ( 0.162 -4.927 0.000) 4.930 5.004 ( -0.183 8.722 0.000) 8.724 5.183 ( 0.784 10.860 0.000) 10.888 5.199 ( 0.159 0.931 0.000) 0.945 5.352 ( 0.082 29.584 0.000) 29.584 5.363 ( -0.316 35.069 0.000) 35.070 5.499 ( 0.335 9.817 0.000) 9.822 5.529 ( -0.807 -0.928 0.000) 1.230 5.531 ( 0.880 0.154 0.000) 0.894 5.573 ( -0.876 17.944 0.000) 17.966 5.687 ( 1.004 -1.521 0.000) 1.822 5.730 ( -0.700 -6.076 0.000) 6.116 6.077 ( 0.760 -1.637 0.000) 1.805 6.108 ( -0.476 -9.610 0.000) 9.622 6.365 ( 0.686 -26.587 0.000) 26.596 6.374 ( 0.666 -14.696 0.000) 14.711 6.495 ( 0.453 -21.707 0.000) 21.712 6.522 ( 0.842 -21.707 0.000) 21.724 6.554 ( -1.358 -13.123 0.000) 13.193 6.579 ( -1.687 -11.386 0.000) 11.510 7.370 ( 1.700 -1.634 0.000) 2.358 7.391 ( 1.831 -3.746 0.000) 4.170 7.433 ( -0.779 -0.162 0.000) 0.796 7.477 ( -1.582 -4.153 0.000) 4.444 7.607 ( 0.641 -0.267 0.000) 0.694 7.618 ( 1.034 0.025 0.000) 1.034 7.631 ( 0.315 -2.124 0.000) 2.147 7.631 ( 0.303 -1.437 0.000) 1.468 7.689 ( 0.383 0.535 0.000) 0.658 7.725 ( 0.564 -2.250 0.000) 2.320 7.743 ( -1.441 1.350 0.000) 1.974 7.799 ( -1.976 -3.682 0.000) 4.179 7.822 ( 1.771 1.855 0.000) 2.565 7.847 ( 1.644 -0.035 0.000) 1.644 7.890 ( -1.054 2.846 0.000) 3.035 7.896 ( 1.797 0.914 0.000) 2.016 7.919 ( -1.219 0.333 0.000) 1.264 7.921 ( 2.064 -1.898 0.000) 2.804 8.011 ( -2.647 1.025 0.000) 2.838 8.028 ( -2.178 -0.638 0.000) 2.270 8.529 ( 0.662 0.198 0.000) 0.691 8.542 ( 0.948 -1.056 0.000) 1.419 8.582 ( -1.501 -0.012 0.000) 1.501 8.597 ( -1.284 -1.543 0.000) 2.008 8.916 ( 0.073 2.868 0.000) 2.869 8.920 ( -0.050 2.064 0.000) 2.065 8.922 ( 0.176 1.832 0.000) 1.840 8.934 ( -0.331 1.220 0.000) 1.264 9.217 ( 0.348 -0.425 0.000) 0.549 9.256 ( 1.855 -3.775 0.000) 4.206 9.270 ( -1.819 -0.289 0.000) 1.842 9.311 ( -0.269 -3.900 0.000) 3.909 9.548 ( -0.431 0.718 0.000) 0.837 9.552 ( -0.587 0.430 0.000) 0.727 9.586 ( 0.833 -2.643 0.000) 2.771 9.597 ( 0.377 -3.570 0.000) 3.590 10.600 ( 0.014 2.739 0.000) 2.739 10.603 ( -0.153 2.285 0.000) 2.290 10.608 ( 0.056 1.867 0.000) 1.867 10.609 ( -0.005 2.033 0.000) 2.033 10.682 ( 0.003 4.126 0.000) 4.126 10.686 ( -0.191 3.689 0.000) 3.694 10.780 ( -0.001 -4.748 0.000) 4.748 10.781 ( -0.031 -4.844 0.000) 4.844 10.936 ( 0.411 4.245 0.000) 4.264 10.953 ( -0.303 4.298 0.000) 4.309 11.029 ( 0.369 -4.383 0.000) 4.398 11.042 ( -0.174 -4.009 0.000) 4.013 11.419 ( 0.119 4.417 0.000) 4.419 11.424 ( -0.067 4.241 0.000) 4.242 11.458 ( 0.089 1.095 0.000) 1.099 11.463 ( -0.088 1.002 0.000) 1.006 11.644 ( 0.026 2.368 0.000) 2.368 11.645 ( -0.011 1.845 0.000) 1.845 11.649 ( 0.219 2.180 0.000) 2.191 11.658 ( -0.145 1.918 0.000) 1.923 11.764 ( 0.274 8.459 0.000) 8.464 11.778 ( -0.277 7.899 0.000) 7.904 11.833 ( 0.060 8.686 0.000) 8.687 11.835 ( -0.055 8.627 0.000) 8.627 11.929 ( 0.029 -6.183 0.000) 6.183 11.930 ( -0.029 -5.520 0.000) 5.520 12.000 ( 0.040 -6.092 0.000) 6.093 12.005 ( -0.122 -6.836 0.000) 6.837 12.124 ( 0.592 -1.080 0.000) 1.232 12.135 ( 0.366 -2.495 0.000) 2.521 12.158 ( -0.740 -2.274 0.000) 2.392 12.163 ( -1.106 -1.889 0.000) 2.189 12.189 ( 0.556 -1.996 0.000) 2.072 12.198 ( 0.463 -1.868 0.000) 1.924 12.200 ( -0.070 -2.402 0.000) 2.403 12.208 ( -0.130 -2.193 0.000) 2.197 12.393 ( 0.136 1.061 0.000) 1.070 12.401 ( -0.166 1.795 0.000) 1.802 12.424 ( 0.168 -1.844 0.000) 1.852 12.434 ( -0.228 -1.566 0.000) 1.583 12.515 ( 0.153 0.505 0.000) 0.527 12.524 ( -0.206 0.695 0.000) 0.725 12.529 ( 0.062 -0.138 0.000) 0.151 12.532 ( -0.025 0.141 0.000) 0.143 12.664 ( 0.645 2.279 0.000) 2.369 12.692 ( -0.485 0.498 0.000) 0.695 12.724 ( 0.085 -2.229 0.000) 2.231 12.726 ( 0.014 -3.235 0.000) 3.235 12.823 ( 0.508 10.171 0.000) 10.184 12.848 ( -0.570 8.421 0.000) 8.441 12.873 ( 0.780 8.186 0.000) 8.223 12.886 ( 0.391 9.872 0.000) 9.880 12.902 ( 0.097 2.569 0.000) 2.571 12.909 ( -0.225 8.642 0.000) 8.645 12.917 ( -0.410 3.117 0.000) 3.144 12.921 ( -0.674 2.280 0.000) 2.377 12.942 ( -0.079 5.695 0.000) 5.695 12.952 ( -0.740 -1.164 0.000) 1.380 13.003 ( 0.479 -0.495 0.000) 0.689 13.012 ( -0.078 1.070 0.000) 1.073 13.032 ( 0.370 1.616 0.000) 1.658 13.036 ( 0.466 -1.202 0.000) 1.289 13.054 ( -0.295 2.917 0.000) 2.932 13.058 ( -0.256 -2.760 0.000) 2.772 13.109 ( 0.431 -1.473 0.000) 1.535 13.128 ( -0.322 -2.530 0.000) 2.550 13.207 ( 0.155 -1.901 0.000) 1.908 13.213 ( -0.072 -4.401 0.000) 4.401 13.228 ( 0.149 -8.483 0.000) 8.484 13.238 ( -0.228 -8.370 0.000) 8.373 13.278 ( 0.123 -16.704 0.000) 16.704 13.284 ( -0.126 -15.513 0.000) 15.513 13.418 ( 0.059 -13.268 0.000) 13.268 13.422 ( -0.104 -13.281 0.000) 13.281 13.500 ( 0.044 -15.756 0.000) 15.756 13.504 ( -0.106 -16.117 0.000) 16.117 ======================= Grid point 12 (9/27) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -4.217 4.750 0.000) 6.352 0.906 ( 4.217 4.750 0.000) 6.352 0.992 ( -1.393 -3.488 0.000) 3.756 0.992 ( 1.393 -3.488 0.000) 3.756 1.072 ( -3.751 10.061 0.000) 10.737 1.072 ( 3.751 10.061 0.000) 10.737 1.189 ( -1.024 0.688 0.000) 1.234 1.189 ( 1.024 0.688 0.000) 1.234 1.300 ( -1.970 1.473 0.000) 2.460 1.300 ( 1.970 1.473 0.000) 2.460 1.327 ( -2.238 -1.101 0.000) 2.494 1.327 ( 2.238 -1.101 0.000) 2.494 1.431 ( -0.770 -3.812 0.000) 3.889 1.431 ( 0.770 -3.812 0.000) 3.889 1.436 ( -1.130 -3.445 0.000) 3.626 1.436 ( 1.130 -3.445 0.000) 3.626 1.599 ( -0.516 6.581 0.000) 6.601 1.599 ( 0.516 6.581 0.000) 6.601 1.675 ( -2.158 12.252 0.000) 12.441 1.675 ( 2.158 12.252 0.000) 12.441 1.740 ( -0.345 -4.109 0.000) 4.124 1.740 ( 0.345 -4.109 0.000) 4.124 1.944 ( -0.111 -8.298 0.000) 8.299 1.944 ( 0.111 -8.298 0.000) 8.299 2.086 ( -1.374 5.122 0.000) 5.303 2.086 ( 1.374 5.122 0.000) 5.303 2.317 ( -3.562 -11.457 0.000) 11.998 2.317 ( 3.562 -11.457 0.000) 11.998 2.460 ( -0.409 0.220 0.000) 0.464 2.460 ( 0.409 0.220 0.000) 0.464 2.513 ( -0.462 -5.765 0.000) 5.784 2.513 ( 0.462 -5.765 0.000) 5.784 2.677 ( -1.024 3.690 0.000) 3.830 2.677 ( 1.024 3.690 0.000) 3.830 2.840 ( -0.965 -9.333 0.000) 9.383 2.840 ( 0.965 -9.333 0.000) 9.383 2.880 ( -2.149 0.655 0.000) 2.247 2.880 ( 2.149 0.655 0.000) 2.247 2.918 ( -1.414 -1.817 0.000) 2.302 2.918 ( 1.414 -1.817 0.000) 2.302 3.344 ( -0.033 -0.155 0.000) 0.159 3.344 ( 0.033 -0.155 0.000) 0.159 3.354 ( -0.264 -0.242 0.000) 0.358 3.354 ( 0.264 -0.242 0.000) 0.358 3.578 ( -3.054 42.459 0.000) 42.569 3.578 ( 3.054 42.459 0.000) 42.569 3.764 ( -1.189 3.493 0.000) 3.690 3.764 ( 1.189 3.493 0.000) 3.690 3.968 ( -1.800 12.416 0.000) 12.545 3.968 ( 1.800 12.416 0.000) 12.545 4.078 ( -0.102 6.519 0.000) 6.520 4.078 ( 0.102 6.519 0.000) 6.520 4.105 ( -0.874 36.389 0.000) 36.399 4.105 ( 0.874 36.389 0.000) 36.399 4.130 ( -0.254 6.447 0.000) 6.452 4.130 ( 0.254 6.447 0.000) 6.452 4.802 ( -1.346 -33.104 0.000) 33.131 4.802 ( 1.346 -33.104 0.000) 33.131 4.876 ( -0.595 -23.330 0.000) 23.338 4.876 ( 0.595 -23.330 0.000) 23.338 4.997 ( -0.487 1.859 0.000) 1.922 4.997 ( 0.487 1.859 0.000) 1.922 5.197 ( -0.430 5.627 0.000) 5.643 5.197 ( 0.430 5.627 0.000) 5.643 5.356 ( -0.320 32.282 0.000) 32.283 5.356 ( 0.320 32.282 0.000) 32.283 5.511 ( -0.835 2.853 0.000) 2.973 5.511 ( 0.835 2.853 0.000) 2.973 5.552 ( -1.167 11.055 0.000) 11.116 5.552 ( 1.167 11.055 0.000) 11.116 5.710 ( -1.228 -3.758 0.000) 3.953 5.710 ( 1.228 -3.758 0.000) 3.953 6.094 ( -0.898 -5.703 0.000) 5.773 6.094 ( 0.898 -5.703 0.000) 5.773 6.378 ( -0.396 -22.651 0.000) 22.655 6.378 ( 0.396 -22.651 0.000) 22.655 6.519 ( -1.868 -14.884 0.000) 15.001 6.519 ( 1.868 -14.884 0.000) 15.001 6.546 ( -1.512 -17.129 0.000) 17.195 6.546 ( 1.512 -17.129 0.000) 17.195 7.407 ( -1.772 -1.137 0.000) 2.105 7.407 ( 1.772 -1.137 0.000) 2.105 7.436 ( -2.397 -3.824 0.000) 4.513 7.436 ( 2.397 -3.824 0.000) 4.513 7.622 ( -0.699 -0.510 0.000) 0.865 7.622 ( 0.699 -0.510 0.000) 0.865 7.635 ( -0.104 -1.135 0.000) 1.140 7.635 ( 0.104 -1.135 0.000) 1.140 7.710 ( -1.623 0.626 0.000) 1.740 7.710 ( 1.623 0.626 0.000) 1.740 7.753 ( -2.264 -2.967 0.000) 3.732 7.753 ( 2.264 -2.967 0.000) 3.732 7.861 ( -1.863 2.406 0.000) 3.043 7.861 ( 1.863 2.406 0.000) 3.043 7.886 ( -1.998 0.259 0.000) 2.014 7.886 ( 1.998 0.259 0.000) 2.014 7.947 ( -3.312 1.205 0.000) 3.525 7.947 ( 3.312 1.205 0.000) 3.525 7.974 ( -3.053 -1.407 0.000) 3.362 7.974 ( 3.053 -1.407 0.000) 3.362 8.550 ( -1.463 0.203 0.000) 1.477 8.550 ( 1.463 0.203 0.000) 1.477 8.567 ( -1.525 -1.446 0.000) 2.101 8.567 ( 1.525 -1.446 0.000) 2.101 8.918 ( -0.100 2.580 0.000) 2.582 8.918 ( 0.100 2.580 0.000) 2.582 8.927 ( -0.323 1.727 0.000) 1.757 8.927 ( 0.323 1.727 0.000) 1.757 9.236 ( -1.456 0.127 0.000) 1.462 9.236 ( 1.456 0.127 0.000) 1.462 9.292 ( -1.572 -4.831 0.000) 5.080 9.292 ( 1.572 -4.831 0.000) 5.080 9.545 ( -0.123 1.381 0.000) 1.386 9.545 ( 0.123 1.381 0.000) 1.386 9.598 ( -0.306 -3.536 0.000) 3.549 9.598 ( 0.306 -3.536 0.000) 3.549 10.601 ( -0.068 2.527 0.000) 2.528 10.601 ( 0.068 2.527 0.000) 2.528 10.609 ( -0.003 1.903 0.000) 1.903 10.609 ( 0.003 1.903 0.000) 1.903 10.683 ( -0.104 3.966 0.000) 3.967 10.683 ( 0.104 3.966 0.000) 3.967 10.780 ( -0.030 -4.830 0.000) 4.830 10.780 ( 0.030 -4.830 0.000) 4.830 10.945 ( -0.501 4.307 0.000) 4.336 10.945 ( 0.501 4.307 0.000) 4.336 11.037 ( -0.375 -4.219 0.000) 4.236 11.037 ( 0.375 -4.219 0.000) 4.236 11.422 ( -0.145 4.312 0.000) 4.314 11.422 ( 0.145 4.312 0.000) 4.314 11.461 ( -0.123 1.060 0.000) 1.067 11.461 ( 0.123 1.060 0.000) 1.067 11.645 ( -0.013 2.118 0.000) 2.118 11.645 ( 0.013 2.118 0.000) 2.118 11.654 ( -0.245 2.073 0.000) 2.088 11.654 ( 0.245 2.073 0.000) 2.088 11.771 ( -0.391 8.172 0.000) 8.182 11.771 ( 0.391 8.172 0.000) 8.182 11.834 ( -0.081 8.624 0.000) 8.625 11.834 ( 0.081 8.624 0.000) 8.625 11.929 ( -0.020 -5.805 0.000) 5.805 11.929 ( 0.020 -5.805 0.000) 5.805 12.002 ( -0.142 -6.471 0.000) 6.473 12.002 ( 0.142 -6.471 0.000) 6.473 12.140 ( -1.007 -1.582 0.000) 1.875 12.140 ( 1.007 -1.582 0.000) 1.875 12.145 ( -0.633 -2.351 0.000) 2.435 12.145 ( 0.633 -2.351 0.000) 2.435 12.197 ( -0.264 -2.251 0.000) 2.266 12.197 ( 0.264 -2.251 0.000) 2.266 12.204 ( -0.237 -1.949 0.000) 1.963 12.204 ( 0.237 -1.949 0.000) 1.963 12.397 ( -0.213 1.357 0.000) 1.374 12.397 ( 0.213 1.357 0.000) 1.374 12.429 ( -0.279 -1.735 0.000) 1.757 12.429 ( 0.279 -1.735 0.000) 1.757 12.519 ( -0.250 0.681 0.000) 0.725 12.519 ( 0.250 0.681 0.000) 0.725 12.531 ( -0.065 0.019 0.000) 0.068 12.531 ( 0.065 0.019 0.000) 0.068 12.679 ( -0.797 1.431 0.000) 1.638 12.679 ( 0.797 1.431 0.000) 1.638 12.725 ( -0.075 -2.659 0.000) 2.660 12.725 ( 0.075 -2.659 0.000) 2.660 12.835 ( -0.660 9.557 0.000) 9.580 12.835 ( 0.660 9.557 0.000) 9.580 12.888 ( -0.458 10.475 0.000) 10.485 12.888 ( 0.458 10.475 0.000) 10.485 12.905 ( -0.086 3.775 0.000) 3.776 12.905 ( 0.086 3.775 0.000) 3.776 12.911 ( -0.131 2.565 0.000) 2.568 12.911 ( 0.131 2.565 0.000) 2.568 12.942 ( -0.171 2.656 0.000) 2.661 12.942 ( 0.171 2.656 0.000) 2.661 13.009 ( -0.212 -0.061 0.000) 0.221 13.009 ( 0.212 -0.061 0.000) 0.221 13.040 ( -0.296 1.514 0.000) 1.543 13.040 ( 0.296 1.514 0.000) 1.543 13.052 ( -0.306 -1.197 0.000) 1.235 13.052 ( 0.306 -1.197 0.000) 1.235 13.119 ( -0.528 -1.891 0.000) 1.964 13.119 ( 0.528 -1.891 0.000) 1.964 13.211 ( -0.166 -3.033 0.000) 3.038 13.211 ( 0.166 -3.033 0.000) 3.038 13.232 ( -0.272 -8.466 0.000) 8.471 13.232 ( 0.272 -8.466 0.000) 8.471 13.281 ( -0.186 -16.156 0.000) 16.157 13.281 ( 0.186 -16.156 0.000) 16.157 13.420 ( -0.117 -13.320 0.000) 13.321 13.420 ( 0.117 -13.320 0.000) 13.321 13.502 ( -0.108 -15.960 0.000) 15.960 13.502 ( 0.108 -15.960 0.000) 15.960 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.280 ( 0.000 0.000 13.911) 13.911 0.382 ( 0.000 0.000 19.175) 19.175 0.580 ( 0.000 0.000 26.877) 26.877 0.757 ( 0.000 0.000 -2.017) 2.017 0.962 ( 0.000 0.000 0.905) 0.905 1.071 ( 0.000 0.000 -3.011) 3.011 1.078 ( 0.000 0.000 -1.514) 1.514 1.081 ( 0.000 0.000 -2.419) 2.419 1.139 ( 0.000 0.000 -3.359) 3.359 1.184 ( 0.000 0.000 -3.153) 3.153 1.205 ( 0.000 0.000 -5.767) 5.767 1.264 ( 0.000 0.000 2.461) 2.461 1.353 ( 0.000 0.000 2.578) 2.578 1.397 ( 0.000 0.000 4.665) 4.665 1.405 ( 0.000 0.000 -3.336) 3.336 1.522 ( 0.000 0.000 -0.159) 0.159 1.540 ( 0.000 0.000 -0.484) 0.484 1.608 ( 0.000 0.000 0.789) 0.789 1.631 ( 0.000 0.000 -0.245) 0.245 1.661 ( 0.000 0.000 -4.550) 4.550 1.832 ( 0.000 0.000 -0.775) 0.775 1.841 ( 0.000 0.000 4.439) 4.439 1.858 ( 0.000 0.000 1.433) 1.433 1.887 ( 0.000 0.000 1.890) 1.890 1.905 ( 0.000 0.000 3.527) 3.527 2.094 ( 0.000 0.000 5.879) 5.879 2.117 ( 0.000 0.000 -4.005) 4.005 2.306 ( 0.000 0.000 -1.335) 1.335 2.364 ( 0.000 0.000 -1.475) 1.475 2.449 ( 0.000 0.000 -2.450) 2.450 2.596 ( 0.000 0.000 2.374) 2.374 2.630 ( 0.000 0.000 0.040) 0.040 2.678 ( 0.000 0.000 -5.575) 5.575 2.687 ( 0.000 0.000 -6.890) 6.890 2.749 ( 0.000 0.000 0.331) 0.331 2.795 ( 0.000 0.000 -2.141) 2.141 2.801 ( 0.000 0.000 0.606) 0.606 2.842 ( 0.000 0.000 -0.702) 0.702 2.842 ( 0.000 0.000 3.012) 3.012 2.917 ( 0.000 0.000 1.779) 1.779 2.926 ( 0.000 0.000 0.355) 0.355 2.948 ( 0.000 0.000 -0.766) 0.766 3.166 ( 0.000 0.000 -3.709) 3.709 3.192 ( 0.000 0.000 -4.717) 4.717 3.542 ( 0.000 0.000 1.840) 1.840 3.579 ( 0.000 0.000 0.012) 0.012 3.588 ( 0.000 0.000 1.578) 1.578 3.604 ( 0.000 0.000 0.810) 0.810 3.610 ( 0.000 0.000 0.574) 0.574 3.619 ( 0.000 0.000 1.351) 1.351 3.804 ( 0.000 0.000 -0.399) 0.399 3.838 ( 0.000 0.000 1.916) 1.916 3.849 ( 0.000 0.000 -1.153) 1.153 3.892 ( 0.000 0.000 1.403) 1.403 4.065 ( 0.000 0.000 -1.714) 1.714 4.081 ( 0.000 0.000 -3.099) 3.099 4.270 ( 0.000 0.000 0.893) 0.893 4.290 ( 0.000 0.000 0.073) 0.073 4.524 ( 0.000 0.000 2.924) 2.924 4.551 ( 0.000 0.000 0.670) 0.670 4.621 ( 0.000 0.000 0.793) 0.793 4.634 ( 0.000 0.000 0.518) 0.518 4.647 ( 0.000 0.000 -1.686) 1.686 4.851 ( 0.000 0.000 -4.766) 4.766 5.400 ( 0.000 0.000 0.800) 0.800 5.461 ( 0.000 0.000 -0.556) 0.556 5.703 ( 0.000 0.000 2.102) 2.102 5.756 ( 0.000 0.000 0.657) 0.657 5.882 ( 0.000 0.000 1.045) 1.045 5.925 ( 0.000 0.000 0.051) 0.051 6.010 ( 0.000 0.000 0.782) 0.782 6.050 ( 0.000 0.000 -0.709) 0.709 6.106 ( 0.000 0.000 1.015) 1.015 6.146 ( 0.000 0.000 -1.018) 1.018 6.642 ( 0.000 0.000 0.997) 0.997 6.799 ( 0.000 0.000 -2.498) 2.498 7.013 ( 0.000 0.000 0.625) 0.625 7.069 ( 0.000 0.000 -0.702) 0.702 7.170 ( 0.000 0.000 0.447) 0.447 7.220 ( 0.000 0.000 -0.657) 0.657 7.499 ( 0.000 0.000 0.572) 0.572 7.523 ( 0.000 0.000 0.286) 0.286 7.560 ( 0.000 0.000 -2.439) 2.439 7.568 ( 0.000 0.000 -2.713) 2.713 7.633 ( 0.000 0.000 0.544) 0.544 7.641 ( 0.000 0.000 1.704) 1.704 7.684 ( 0.000 0.000 -1.954) 1.954 7.709 ( 0.000 0.000 1.378) 1.378 7.744 ( 0.000 0.000 0.381) 0.381 7.778 ( 0.000 0.000 0.583) 0.583 7.788 ( 0.000 0.000 -0.818) 0.818 7.789 ( 0.000 0.000 -0.546) 0.546 7.791 ( 0.000 0.000 -0.777) 0.777 7.797 ( 0.000 0.000 -1.780) 1.780 7.853 ( 0.000 0.000 1.241) 1.241 7.877 ( 0.000 0.000 3.898) 3.898 7.933 ( 0.000 0.000 2.385) 2.385 7.947 ( 0.000 0.000 -1.437) 1.437 8.041 ( 0.000 0.000 1.708) 1.708 8.047 ( 0.000 0.000 0.986) 0.986 8.529 ( 0.000 0.000 -0.404) 0.404 8.550 ( 0.000 0.000 -0.864) 0.864 8.625 ( 0.000 0.000 0.518) 0.518 8.669 ( 0.000 0.000 -0.582) 0.582 8.786 ( 0.000 0.000 0.753) 0.753 8.800 ( 0.000 0.000 0.328) 0.328 8.860 ( 0.000 0.000 -0.166) 0.166 8.881 ( 0.000 0.000 -0.560) 0.560 9.286 ( 0.000 0.000 0.608) 0.608 9.334 ( 0.000 0.000 1.143) 1.143 9.350 ( 0.000 0.000 -0.450) 0.450 9.404 ( 0.000 0.000 0.054) 0.054 9.615 ( 0.000 0.000 -0.380) 0.380 9.624 ( 0.000 0.000 -1.193) 1.193 9.637 ( 0.000 0.000 0.345) 0.345 9.686 ( 0.000 0.000 -0.367) 0.367 10.503 ( 0.000 0.000 0.115) 0.115 10.513 ( 0.000 0.000 -0.126) 0.126 10.546 ( 0.000 0.000 0.259) 0.259 10.549 ( 0.000 0.000 -1.136) 1.136 10.567 ( 0.000 0.000 -1.528) 1.528 10.567 ( 0.000 0.000 -0.273) 0.273 10.809 ( 0.000 0.000 1.151) 1.151 10.828 ( 0.000 0.000 0.676) 0.676 10.913 ( 0.000 0.000 -0.102) 0.102 10.916 ( 0.000 0.000 -0.192) 0.192 11.125 ( 0.000 0.000 0.105) 0.105 11.127 ( 0.000 0.000 0.053) 0.053 11.407 ( 0.000 0.000 -0.773) 0.773 11.408 ( 0.000 0.000 -0.796) 0.796 11.422 ( 0.000 0.000 0.079) 0.079 11.442 ( 0.000 0.000 -0.345) 0.345 11.442 ( 0.000 0.000 0.394) 0.394 11.446 ( 0.000 0.000 0.941) 0.941 11.454 ( 0.000 0.000 0.078) 0.078 11.456 ( 0.000 0.000 0.716) 0.716 11.605 ( 0.000 0.000 0.191) 0.191 11.622 ( 0.000 0.000 -0.264) 0.264 11.645 ( 0.000 0.000 0.051) 0.051 11.655 ( 0.000 0.000 -0.209) 0.209 12.013 ( 0.000 0.000 -0.612) 0.612 12.016 ( 0.000 0.000 -0.646) 0.646 12.109 ( 0.000 0.000 0.871) 0.871 12.131 ( 0.000 0.000 0.400) 0.400 12.147 ( 0.000 0.000 0.112) 0.112 12.182 ( 0.000 0.000 -0.907) 0.907 12.209 ( 0.000 0.000 0.119) 0.119 12.213 ( 0.000 0.000 0.097) 0.097 12.293 ( 0.000 0.000 0.116) 0.116 12.319 ( 0.000 0.000 -0.412) 0.412 12.350 ( 0.000 0.000 0.454) 0.454 12.388 ( 0.000 0.000 -0.322) 0.322 12.390 ( 0.000 0.000 0.197) 0.197 12.396 ( 0.000 0.000 0.055) 0.055 12.443 ( 0.000 0.000 0.309) 0.309 12.459 ( 0.000 0.000 -0.031) 0.031 12.460 ( 0.000 0.000 -0.689) 0.689 12.464 ( 0.000 0.000 -0.789) 0.789 12.494 ( 0.000 0.000 0.844) 0.844 12.500 ( 0.000 0.000 0.737) 0.737 12.594 ( 0.000 0.000 0.838) 0.838 12.679 ( 0.000 0.000 -1.569) 1.569 12.688 ( 0.000 0.000 0.544) 0.544 12.710 ( 0.000 0.000 1.059) 1.059 12.710 ( 0.000 0.000 1.678) 1.678 12.727 ( 0.000 0.000 1.226) 1.226 12.760 ( 0.000 0.000 -1.018) 1.018 12.788 ( 0.000 0.000 1.047) 1.047 12.804 ( 0.000 0.000 0.769) 0.769 12.819 ( 0.000 0.000 -0.001) 0.001 12.862 ( 0.000 0.000 -1.173) 1.173 12.907 ( 0.000 0.000 -1.174) 1.174 12.928 ( 0.000 0.000 0.271) 0.271 12.943 ( 0.000 0.000 -1.511) 1.511 12.974 ( 0.000 0.000 1.868) 1.868 13.001 ( 0.000 0.000 -1.029) 1.029 13.005 ( 0.000 0.000 0.708) 0.708 13.044 ( 0.000 0.000 0.157) 0.157 13.063 ( 0.000 0.000 1.243) 1.243 13.108 ( 0.000 0.000 -0.977) 0.977 13.136 ( 0.000 0.000 0.888) 0.888 13.167 ( 0.000 0.000 -0.516) 0.516 13.233 ( 0.000 0.000 -0.948) 0.948 13.261 ( 0.000 0.000 -1.477) 1.477 13.621 ( 0.000 0.000 0.307) 0.307 13.623 ( 0.000 0.000 0.300) 0.300 13.802 ( 0.000 0.000 -0.149) 0.149 13.809 ( 0.000 0.000 -0.316) 0.316 13.906 ( 0.000 0.000 0.247) 0.247 13.926 ( 0.000 0.000 -0.121) 0.121 13.969 ( 0.000 0.000 -0.198) 0.198 13.982 ( 0.000 0.000 -0.351) 0.351 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 8.867 0.000 7.922) 11.890 0.458 ( 12.081 0.000 10.101) 15.747 0.701 ( -5.184 0.000 -0.685) 5.229 0.790 ( 12.560 0.000 16.019) 20.355 0.989 ( 2.222 0.000 -0.137) 2.226 1.021 ( -4.871 0.000 -1.294) 5.040 1.068 ( -1.286 0.000 -2.163) 2.517 1.084 ( 0.744 0.000 -0.403) 0.846 1.094 ( -3.416 0.000 -6.552) 7.389 1.156 ( -0.437 0.000 2.633) 2.669 1.242 ( 0.569 0.000 -5.945) 5.972 1.281 ( 0.469 0.000 -0.466) 0.661 1.360 ( 1.360 0.000 1.464) 1.998 1.415 ( 1.372 0.000 0.148) 1.379 1.419 ( 2.115 0.000 4.283) 4.777 1.506 ( -1.351 0.000 -1.382) 1.932 1.523 ( -1.822 0.000 0.875) 2.021 1.607 ( 0.113 0.000 0.049) 0.123 1.626 ( -4.884 0.000 -1.944) 5.257 1.627 ( -0.440 0.000 -0.324) 0.546 1.784 ( -1.312 0.000 3.008) 3.282 1.834 ( 0.218 0.000 -0.336) 0.400 1.853 ( -0.485 0.000 1.248) 1.339 1.857 ( -2.562 0.000 1.384) 2.911 1.967 ( 2.852 0.000 1.913) 3.434 2.047 ( -2.557 0.000 0.719) 2.656 2.186 ( 3.708 0.000 -0.131) 3.711 2.292 ( -1.624 0.000 -0.719) 1.776 2.390 ( 2.766 0.000 -1.163) 3.001 2.472 ( 0.923 0.000 -2.433) 2.602 2.563 ( -1.346 0.000 3.696) 3.934 2.620 ( -1.189 0.000 0.108) 1.194 2.678 ( 0.062 0.000 -5.749) 5.750 2.686 ( -0.142 0.000 -6.566) 6.567 2.727 ( -0.890 0.000 0.985) 1.328 2.786 ( -3.378 0.000 2.996) 4.515 2.806 ( 0.548 0.000 0.226) 0.593 2.835 ( -0.625 0.000 -0.634) 0.890 2.846 ( 3.435 0.000 -1.607) 3.792 2.927 ( 0.130 0.000 0.287) 0.314 2.930 ( 0.014 0.000 0.647) 0.647 2.943 ( -0.447 0.000 -0.536) 0.698 3.169 ( 0.270 0.000 -3.786) 3.795 3.188 ( -0.508 0.000 -4.477) 4.506 3.542 ( 0.120 0.000 1.830) 1.834 3.573 ( -1.032 0.000 0.717) 1.256 3.592 ( 0.542 0.000 1.505) 1.599 3.604 ( 0.746 0.000 0.878) 1.152 3.612 ( -0.116 0.000 0.437) 0.452 3.626 ( 0.179 0.000 0.445) 0.479 3.814 ( 1.009 0.000 -0.516) 1.134 3.844 ( 0.667 0.000 1.911) 2.024 3.848 ( -0.241 0.000 -1.019) 1.048 3.883 ( -0.860 0.000 1.562) 1.783 4.070 ( 0.452 0.000 -1.985) 2.036 4.081 ( -0.025 0.000 -2.928) 2.928 4.274 ( 0.380 0.000 0.830) 0.913 4.288 ( -0.193 0.000 0.242) 0.309 4.486 ( -0.631 0.000 4.259) 4.306 4.550 ( -2.113 0.000 0.883) 2.290 4.622 ( 0.116 0.000 0.692) 0.702 4.631 ( -0.237 0.000 0.506) 0.559 4.695 ( 3.946 0.000 -3.129) 5.036 4.829 ( -2.126 0.000 -4.670) 5.131 5.408 ( 0.829 0.000 0.651) 1.054 5.451 ( -0.897 0.000 -0.296) 0.944 5.711 ( 0.731 0.000 1.839) 1.979 5.748 ( -0.748 0.000 0.830) 1.118 5.887 ( 0.507 0.000 0.964) 1.089 5.917 ( -0.707 0.000 0.326) 0.779 6.014 ( 0.996 0.000 0.833) 1.298 6.060 ( 0.539 0.000 -1.460) 1.557 6.106 ( -0.329 0.000 0.405) 0.522 6.140 ( -0.747 0.000 -0.199) 0.773 6.662 ( 2.025 0.000 0.407) 2.065 6.773 ( -2.433 0.000 -2.008) 3.154 7.021 ( 0.744 0.000 0.438) 0.863 7.060 ( -0.823 0.000 -0.487) 0.956 7.176 ( 0.632 0.000 0.246) 0.678 7.211 ( -0.789 0.000 -0.523) 0.946 7.524 ( 1.792 0.000 -0.251) 1.810 7.538 ( 1.185 0.000 0.033) 1.186 7.558 ( 0.038 0.000 -2.257) 2.257 7.569 ( -0.113 0.000 -2.763) 2.765 7.644 ( 1.157 0.000 0.812) 1.413 7.661 ( 1.828 0.000 1.208) 2.190 7.699 ( -0.972 0.000 1.350) 1.663 7.708 ( 2.179 0.000 -2.275) 3.150 7.748 ( 0.289 0.000 0.488) 0.567 7.759 ( -1.891 0.000 -0.958) 2.120 7.783 ( -0.051 0.000 0.336) 0.340 7.785 ( -0.636 0.000 -0.528) 0.827 7.787 ( -1.014 0.000 -2.025) 2.265 7.792 ( -0.016 0.000 -0.203) 0.204 7.870 ( 1.771 0.000 1.256) 2.171 7.881 ( 0.421 0.000 3.780) 3.803 7.921 ( -1.138 0.000 2.720) 2.948 7.953 ( 0.044 0.000 -1.204) 1.205 8.015 ( -1.622 0.000 1.842) 2.454 8.040 ( -1.002 0.000 0.766) 1.262 8.535 ( 0.876 0.000 -0.170) 0.892 8.569 ( 1.402 0.000 -1.062) 1.759 8.606 ( -1.414 0.000 0.607) 1.539 8.656 ( -1.496 0.000 -0.889) 1.740 8.787 ( 0.128 0.000 0.717) 0.728 8.797 ( -0.274 0.000 0.426) 0.506 8.863 ( 0.315 0.000 -0.256) 0.405 8.878 ( -0.271 0.000 -0.524) 0.590 9.276 ( -0.244 0.000 0.958) 0.989 9.315 ( -2.106 0.000 0.642) 2.202 9.373 ( 2.858 0.000 0.273) 2.871 9.423 ( 1.001 0.000 -0.307) 1.047 9.577 ( -1.671 0.000 -0.021) 1.671 9.604 ( -2.228 0.000 0.289) 2.247 9.668 ( 1.970 0.000 -0.708) 2.093 9.698 ( 0.565 0.000 -0.626) 0.844 10.505 ( 0.146 0.000 0.067) 0.161 10.512 ( -0.116 0.000 -0.058) 0.130 10.549 ( 0.267 0.000 0.147) 0.305 10.551 ( 0.184 0.000 -1.178) 1.193 10.564 ( -0.310 0.000 -1.454) 1.487 10.564 ( -0.335 0.000 -0.220) 0.401 10.812 ( 0.280 0.000 1.062) 1.098 10.825 ( -0.245 0.000 0.727) 0.767 10.913 ( 0.022 0.000 -0.083) 0.086 10.916 ( -0.063 0.000 -0.244) 0.252 11.127 ( 0.180 0.000 0.078) 0.196 11.129 ( 0.110 0.000 0.048) 0.120 11.407 ( 0.049 0.000 -0.780) 0.782 11.410 ( 0.049 0.000 -0.996) 0.997 11.424 ( 0.258 0.000 0.017) 0.259 11.438 ( -0.286 0.000 -0.204) 0.351 11.444 ( 0.188 0.000 0.276) 0.334 11.447 ( 0.121 0.000 0.906) 0.914 11.453 ( -0.160 0.000 0.130) 0.207 11.455 ( -0.127 0.000 0.689) 0.700 11.607 ( 0.220 0.000 0.113) 0.247 11.619 ( -0.272 0.000 -0.196) 0.335 11.647 ( 0.185 0.000 0.004) 0.185 11.654 ( -0.117 0.000 -0.167) 0.204 12.013 ( -0.011 0.000 -0.528) 0.528 12.017 ( -0.059 0.000 -0.714) 0.716 12.112 ( 0.354 0.000 0.704) 0.787 12.128 ( -0.258 0.000 0.395) 0.471 12.154 ( 0.663 0.000 0.051) 0.665 12.182 ( -0.160 0.000 -0.810) 0.826 12.203 ( -0.294 0.000 0.263) 0.394 12.212 ( -0.239 0.000 -0.049) 0.244 12.297 ( 0.403 0.000 -0.042) 0.405 12.315 ( -0.326 0.000 -0.409) 0.523 12.356 ( 0.576 0.000 0.344) 0.671 12.383 ( -0.511 0.000 -0.202) 0.550 12.391 ( 0.091 0.000 0.182) 0.203 12.395 ( -0.073 0.000 0.093) 0.119 12.446 ( 0.239 0.000 0.251) 0.347 12.457 ( -0.215 0.000 0.017) 0.216 12.460 ( 0.079 0.000 -0.694) 0.699 12.465 ( -0.033 0.000 -0.825) 0.826 12.495 ( 0.077 0.000 0.834) 0.837 12.499 ( -0.089 0.000 0.753) 0.758 12.605 ( 1.036 0.000 0.676) 1.237 12.661 ( -1.391 0.000 -0.571) 1.504 12.694 ( 0.495 0.000 0.586) 0.767 12.709 ( -0.179 0.000 1.399) 1.410 12.726 ( 1.264 0.000 0.348) 1.311 12.729 ( 0.257 0.000 1.113) 1.143 12.751 ( -0.698 0.000 -0.113) 0.707 12.777 ( -1.019 0.000 0.729) 1.253 12.803 ( 0.090 0.000 0.730) 0.735 12.816 ( -0.330 0.000 0.058) 0.335 12.867 ( 0.537 0.000 -0.836) 0.993 12.912 ( -1.386 0.000 0.155) 1.394 12.913 ( 0.545 0.000 -1.258) 1.371 12.938 ( -0.479 0.000 -1.495) 1.570 12.981 ( 0.610 0.000 1.293) 1.430 12.999 ( -0.228 0.000 0.576) 0.619 13.015 ( 0.900 0.000 -0.106) 0.906 13.052 ( -0.011 0.000 0.598) 0.598 13.060 ( 0.401 0.000 0.448) 0.601 13.101 ( -0.714 0.000 -0.767) 1.048 13.140 ( 0.455 0.000 0.632) 0.779 13.163 ( -0.400 0.000 -0.319) 0.512 13.237 ( 0.342 0.000 -1.064) 1.117 13.256 ( -0.424 0.000 -1.427) 1.489 13.622 ( 0.061 0.000 0.320) 0.325 13.623 ( -0.004 0.000 0.324) 0.324 13.804 ( 0.131 0.000 -0.325) 0.351 13.809 ( -0.051 0.000 -0.387) 0.390 13.907 ( 0.127 0.000 0.259) 0.288 13.918 ( -0.498 0.000 0.385) 0.630 13.971 ( 0.162 0.000 -0.255) 0.302 13.980 ( -0.188 0.000 -0.349) 0.396 ======================= Grid point 27 (12/27) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( -8.335 0.000 2.257) 8.635 0.566 ( 8.335 0.000 2.257) 8.635 0.749 ( -14.095 0.000 0.893) 14.124 0.749 ( 14.095 0.000 0.893) 14.124 1.033 ( -3.774 0.000 0.169) 3.778 1.033 ( 3.774 0.000 0.169) 3.778 1.034 ( -2.142 0.000 -1.401) 2.560 1.034 ( 2.142 0.000 -1.401) 2.560 1.136 ( -3.379 0.000 2.392) 4.140 1.136 ( 3.379 0.000 2.392) 4.140 1.253 ( -2.209 0.000 -2.009) 2.986 1.253 ( 2.209 0.000 -2.009) 2.986 1.408 ( -2.705 0.000 2.132) 3.444 1.408 ( 2.705 0.000 2.132) 3.444 1.472 ( -3.012 0.000 3.007) 4.256 1.472 ( 3.012 0.000 3.007) 4.256 1.520 ( -3.954 0.000 -1.238) 4.144 1.520 ( 3.954 0.000 -1.238) 4.144 1.615 ( -0.664 0.000 -0.474) 0.816 1.615 ( 0.664 0.000 -0.474) 0.816 1.803 ( -2.397 0.000 0.746) 2.510 1.803 ( 2.397 0.000 0.746) 2.510 1.842 ( -0.540 0.000 0.577) 0.790 1.842 ( 0.540 0.000 0.577) 0.790 2.007 ( -1.642 0.000 1.300) 2.095 2.007 ( 1.642 0.000 1.300) 2.095 2.247 ( -2.689 0.000 -0.182) 2.696 2.247 ( 2.689 0.000 -0.182) 2.696 2.450 ( -2.625 0.000 -0.193) 2.632 2.450 ( 2.625 0.000 -0.193) 2.632 2.583 ( -2.302 0.000 0.800) 2.437 2.583 ( 2.302 0.000 0.800) 2.437 2.681 ( -0.270 0.000 -6.082) 6.088 2.681 ( 0.270 0.000 -6.082) 6.088 2.733 ( -1.614 0.000 2.154) 2.692 2.733 ( 1.614 0.000 2.154) 2.692 2.820 ( -0.811 0.000 -0.361) 0.888 2.820 ( 0.811 0.000 -0.361) 0.888 2.907 ( -2.371 0.000 -0.866) 2.524 2.907 ( 2.371 0.000 -0.866) 2.524 2.933 ( -0.482 0.000 -0.043) 0.484 2.933 ( 0.482 0.000 -0.043) 0.484 3.177 ( -0.554 0.000 -4.001) 4.039 3.177 ( 0.554 0.000 -4.001) 4.039 3.551 ( -0.879 0.000 1.601) 1.826 3.551 ( 0.879 0.000 1.601) 1.826 3.604 ( -0.574 0.000 0.964) 1.122 3.604 ( 0.574 0.000 0.964) 1.122 3.621 ( -0.675 0.000 0.263) 0.724 3.621 ( 0.675 0.000 0.263) 0.724 3.836 ( -0.996 0.000 -0.756) 1.250 3.836 ( 0.996 0.000 -0.756) 1.250 3.862 ( -1.077 0.000 1.809) 2.105 3.862 ( 1.077 0.000 1.809) 2.105 4.078 ( -0.308 0.000 -2.503) 2.522 4.078 ( 0.308 0.000 -2.503) 2.522 4.282 ( -0.406 0.000 0.590) 0.716 4.282 ( 0.406 0.000 0.590) 0.716 4.503 ( -2.029 0.000 2.767) 3.431 4.503 ( 2.029 0.000 2.767) 3.431 4.626 ( -0.253 0.000 0.542) 0.598 4.626 ( 0.253 0.000 0.542) 0.598 4.771 ( -3.581 0.000 -4.211) 5.528 4.771 ( 3.581 0.000 -4.211) 5.528 5.429 ( -1.213 0.000 0.232) 1.235 5.429 ( 1.213 0.000 0.232) 1.235 5.729 ( -1.041 0.000 1.292) 1.659 5.729 ( 1.041 0.000 1.292) 1.659 5.901 ( -0.841 0.000 0.724) 1.110 5.901 ( 0.841 0.000 0.724) 1.110 6.045 ( -1.790 0.000 -1.238) 2.176 6.045 ( 1.790 0.000 -1.238) 2.176 6.117 ( -1.345 0.000 0.981) 1.665 6.117 ( 1.345 0.000 0.981) 1.665 6.715 ( -3.097 0.000 -0.851) 3.212 6.715 ( 3.097 0.000 -0.851) 3.212 7.040 ( -1.118 0.000 -0.013) 1.118 7.040 ( 1.118 0.000 -0.013) 1.118 7.193 ( -0.998 0.000 -0.169) 1.012 7.193 ( 0.998 0.000 -0.169) 1.012 7.549 ( -0.439 0.000 -0.250) 0.506 7.549 ( 0.439 0.000 -0.250) 0.506 7.563 ( -0.402 0.000 -2.416) 2.449 7.563 ( 0.402 0.000 -2.416) 2.449 7.673 ( -1.572 0.000 1.108) 1.923 7.673 ( 1.572 0.000 1.108) 1.923 7.707 ( -2.703 0.000 -0.059) 2.703 7.707 ( 2.703 0.000 -0.059) 2.703 7.755 ( -2.216 0.000 -2.404) 3.270 7.755 ( 2.216 0.000 -2.404) 3.270 7.766 ( -1.111 0.000 0.121) 1.117 7.766 ( 1.111 0.000 0.121) 1.117 7.787 ( -0.373 0.000 0.087) 0.383 7.787 ( 0.373 0.000 0.087) 0.383 7.896 ( -1.125 0.000 3.393) 3.574 7.896 ( 1.125 0.000 3.393) 3.574 7.920 ( -2.910 0.000 0.761) 3.007 7.920 ( 2.910 0.000 0.761) 3.007 8.014 ( -1.274 0.000 0.664) 1.436 8.014 ( 1.274 0.000 0.664) 1.436 8.562 ( -1.681 0.000 -0.092) 1.683 8.562 ( 1.681 0.000 -0.092) 1.683 8.617 ( -2.143 0.000 -0.605) 2.226 8.617 ( 2.143 0.000 -0.605) 2.226 8.791 ( -0.276 0.000 0.600) 0.660 8.791 ( 0.276 0.000 0.600) 0.660 8.871 ( -0.402 0.000 -0.414) 0.577 8.871 ( 0.402 0.000 -0.414) 0.577 9.284 ( -1.030 0.000 0.957) 1.406 9.284 ( 1.030 0.000 0.957) 1.406 9.421 ( -1.509 0.000 -0.651) 1.644 9.421 ( 1.509 0.000 -0.651) 1.644 9.567 ( -0.961 0.000 0.708) 1.194 9.567 ( 0.961 0.000 0.708) 1.194 9.696 ( -0.789 0.000 -0.765) 1.099 9.696 ( 0.789 0.000 -0.765) 1.099 10.509 ( -0.181 0.000 0.034) 0.184 10.509 ( 0.181 0.000 0.034) 0.184 10.556 ( -0.437 0.000 -0.066) 0.442 10.556 ( 0.437 0.000 -0.066) 0.442 10.557 ( -0.347 0.000 -1.301) 1.347 10.557 ( 0.347 0.000 -1.301) 1.347 10.819 ( -0.369 0.000 0.876) 0.950 10.819 ( 0.369 0.000 0.876) 0.950 10.914 ( -0.098 0.000 -0.157) 0.185 10.914 ( 0.098 0.000 -0.157) 0.185 11.130 ( -0.040 0.000 0.048) 0.063 11.130 ( 0.040 0.000 0.048) 0.063 11.409 ( -0.111 0.000 -0.872) 0.879 11.409 ( 0.111 0.000 -0.872) 0.879 11.431 ( -0.376 0.000 -0.120) 0.394 11.431 ( 0.376 0.000 -0.120) 0.394 11.449 ( -0.242 0.000 0.236) 0.338 11.449 ( 0.242 0.000 0.236) 0.338 11.451 ( -0.241 0.000 0.764) 0.802 11.451 ( 0.241 0.000 0.764) 0.802 11.612 ( -0.325 0.000 -0.050) 0.329 11.612 ( 0.325 0.000 -0.050) 0.329 11.651 ( -0.199 0.000 -0.080) 0.214 11.651 ( 0.199 0.000 -0.080) 0.214 12.014 ( -0.141 0.000 -0.496) 0.516 12.014 ( 0.141 0.000 -0.496) 0.516 12.121 ( -0.448 0.000 0.466) 0.646 12.121 ( 0.448 0.000 0.466) 0.646 12.170 ( -0.886 0.000 -0.211) 0.910 12.170 ( 0.886 0.000 -0.211) 0.910 12.205 ( -0.374 0.000 -0.045) 0.377 12.205 ( 0.374 0.000 -0.045) 0.377 12.307 ( -0.503 0.000 -0.302) 0.587 12.307 ( 0.503 0.000 -0.302) 0.587 12.370 ( -0.775 0.000 0.076) 0.779 12.370 ( 0.775 0.000 0.076) 0.779 12.393 ( -0.122 0.000 0.149) 0.193 12.393 ( 0.122 0.000 0.149) 0.193 12.452 ( -0.322 0.000 0.129) 0.347 12.452 ( 0.322 0.000 0.129) 0.347 12.463 ( -0.146 0.000 -0.743) 0.757 12.463 ( 0.146 0.000 -0.743) 0.757 12.497 ( -0.121 0.000 0.800) 0.809 12.497 ( 0.121 0.000 0.800) 0.809 12.631 ( -1.553 0.000 0.201) 1.566 12.631 ( 1.553 0.000 0.201) 1.566 12.703 ( -0.381 0.000 1.092) 1.157 12.703 ( 0.381 0.000 1.092) 1.157 12.738 ( -0.580 0.000 0.532) 0.787 12.738 ( 0.580 0.000 0.532) 0.787 12.753 ( -1.364 0.000 0.317) 1.401 12.753 ( 1.364 0.000 0.317) 1.401 12.808 ( -0.385 0.000 0.319) 0.501 12.808 ( 0.385 0.000 0.319) 0.501 12.885 ( -1.200 0.000 -0.286) 1.233 12.885 ( 1.200 0.000 -0.286) 1.233 12.926 ( -0.724 0.000 -1.411) 1.586 12.926 ( 0.724 0.000 -1.411) 1.586 12.992 ( -0.479 0.000 0.907) 1.026 12.992 ( 0.479 0.000 0.907) 1.026 13.036 ( -1.089 0.000 0.544) 1.218 13.036 ( 1.089 0.000 0.544) 1.218 13.082 ( -1.224 0.000 -0.368) 1.278 13.082 ( 1.224 0.000 -0.368) 1.278 13.152 ( -0.638 0.000 0.134) 0.652 13.152 ( 0.638 0.000 0.134) 0.652 13.246 ( -0.555 0.000 -1.278) 1.393 13.246 ( 0.555 0.000 -1.278) 1.393 13.623 ( -0.023 0.000 0.340) 0.341 13.623 ( 0.023 0.000 0.340) 0.341 13.807 ( -0.151 0.000 -0.389) 0.418 13.807 ( 0.151 0.000 -0.389) 0.418 13.911 ( -0.262 0.000 0.352) 0.439 13.911 ( 0.262 0.000 0.352) 0.439 13.975 ( -0.256 0.000 -0.324) 0.413 13.975 ( 0.256 0.000 -0.324) 0.413 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 0.000 11.927 12.516) 17.289 0.646 ( 0.000 14.592 12.286) 19.075 0.921 ( 0.000 11.500 0.016) 11.500 0.998 ( 0.000 8.665 0.230) 8.668 1.052 ( 0.000 -0.885 -0.752) 1.162 1.063 ( 0.000 1.677 0.752) 1.838 1.087 ( 0.000 1.107 -5.621) 5.729 1.095 ( 0.000 9.101 2.416) 9.416 1.189 ( 0.000 5.343 -4.798) 7.181 1.209 ( 0.000 4.771 -2.078) 5.204 1.241 ( 0.000 2.097 -4.650) 5.101 1.327 ( 0.000 4.415 -1.743) 4.747 1.354 ( 0.000 2.380 2.990) 3.822 1.391 ( 0.000 -0.512 -2.324) 2.379 1.496 ( 0.000 -2.606 -0.702) 2.699 1.510 ( 0.000 -3.996 -1.888) 4.420 1.520 ( 0.000 4.386 0.435) 4.407 1.576 ( 0.000 -3.306 1.051) 3.469 1.605 ( 0.000 -2.245 0.991) 2.454 1.630 ( 0.000 0.045 -3.085) 3.086 1.791 ( 0.000 0.245 3.792) 3.800 1.871 ( 0.000 -1.898 1.753) 2.584 1.923 ( 0.000 3.654 1.468) 3.938 2.065 ( 0.000 0.889 -3.264) 3.383 2.087 ( 0.000 1.177 4.565) 4.714 2.236 ( 0.000 -5.261 -0.259) 5.267 2.292 ( 0.000 -0.501 -1.831) 1.899 2.352 ( 0.000 35.395 2.232) 35.465 2.418 ( 0.000 8.135 -2.361) 8.470 2.463 ( 0.000 24.120 1.267) 24.153 2.533 ( 0.000 -3.474 2.149) 4.085 2.610 ( 0.000 10.032 -0.695) 10.056 2.675 ( 0.000 -7.271 -2.867) 7.816 2.684 ( 0.000 -3.250 0.040) 3.250 2.718 ( 0.000 -0.880 -0.463) 0.995 2.780 ( 0.000 0.204 -0.194) 0.281 2.788 ( 0.000 -6.097 -1.001) 6.178 2.833 ( 0.000 2.185 -1.413) 2.602 2.905 ( 0.000 -0.664 0.226) 0.702 2.938 ( 0.000 2.165 -0.488) 2.220 3.036 ( 0.000 -9.094 -2.957) 9.563 3.075 ( 0.000 -6.493 -3.704) 7.476 3.217 ( 0.000 30.495 0.172) 30.496 3.218 ( 0.000 31.129 0.429) 31.132 3.398 ( 0.000 -5.547 0.491) 5.569 3.426 ( 0.000 -7.060 -0.162) 7.062 3.445 ( 0.000 -5.834 0.631) 5.868 3.480 ( 0.000 -6.523 -0.451) 6.538 3.759 ( 0.000 4.178 1.961) 4.616 3.774 ( 0.000 5.247 3.131) 6.110 3.907 ( 0.000 8.446 0.986) 8.503 3.928 ( 0.000 3.461 -0.652) 3.522 3.960 ( 0.000 4.885 -0.839) 4.956 3.977 ( 0.000 6.746 -0.257) 6.751 3.999 ( 0.000 -0.931 -0.543) 1.078 4.065 ( 0.000 1.432 -1.370) 1.982 4.586 ( 0.000 25.687 0.256) 25.688 4.615 ( 0.000 28.029 -0.775) 28.040 4.624 ( 0.000 14.914 4.461) 15.566 4.675 ( 0.000 13.945 1.410) 14.016 4.835 ( 0.000 16.825 -3.113) 17.110 4.892 ( 0.000 22.541 -0.755) 22.553 4.924 ( 0.000 23.892 1.002) 23.913 4.984 ( 0.000 12.963 -2.939) 13.292 5.291 ( 0.000 -11.177 1.084) 11.230 5.358 ( 0.000 -11.806 -1.172) 11.864 5.529 ( 0.000 -18.773 2.473) 18.936 5.605 ( 0.000 -16.005 0.545) 16.014 5.774 ( 0.000 -10.936 1.187) 11.001 5.817 ( 0.000 -11.202 0.203) 11.204 5.897 ( 0.000 -12.842 -0.742) 12.863 5.947 ( 0.000 -10.108 -1.652) 10.242 6.070 ( 0.000 -1.243 1.301) 1.799 6.139 ( 0.000 2.462 -0.104) 2.464 6.554 ( 0.000 -7.785 0.831) 7.829 6.692 ( 0.000 -9.750 -2.414) 10.044 6.885 ( 0.000 -13.554 0.264) 13.557 6.931 ( 0.000 -14.837 -0.846) 14.861 6.987 ( 0.000 -17.614 0.718) 17.629 7.026 ( 0.000 -19.060 -0.086) 19.060 7.427 ( 0.000 -4.856 0.280) 4.865 7.466 ( 0.000 -4.430 -0.578) 4.467 7.496 ( 0.000 -4.993 0.467) 5.015 7.551 ( 0.000 -1.288 -1.538) 2.006 7.590 ( 0.000 -1.250 -0.626) 1.398 7.660 ( 0.000 -1.461 1.702) 2.244 7.664 ( 0.000 -2.290 -1.986) 3.032 7.679 ( 0.000 -2.448 0.513) 2.501 7.717 ( 0.000 -4.660 0.150) 4.662 7.737 ( 0.000 -1.176 0.407) 1.244 7.781 ( 0.000 -0.970 0.538) 1.109 7.787 ( 0.000 1.373 -2.023) 2.445 7.821 ( 0.000 2.115 0.095) 2.117 7.822 ( 0.000 1.445 0.848) 1.675 7.859 ( 0.000 0.160 0.325) 0.362 7.882 ( 0.000 1.082 -0.335) 1.133 7.925 ( 0.000 -1.464 1.671) 2.221 7.947 ( 0.000 -0.089 0.409) 0.419 8.040 ( 0.000 0.068 1.367) 1.369 8.053 ( 0.000 0.405 0.529) 0.666 8.523 ( 0.000 -0.400 -0.333) 0.521 8.541 ( 0.000 -0.729 -0.810) 1.090 8.613 ( 0.000 -0.992 0.227) 1.018 8.645 ( 0.000 -2.077 -0.578) 2.156 8.838 ( 0.000 3.502 0.124) 3.504 8.865 ( 0.000 4.371 -1.939) 4.782 8.880 ( 0.000 1.964 0.063) 1.965 8.891 ( 0.000 1.153 -0.085) 1.156 9.272 ( 0.000 -1.346 0.602) 1.475 9.297 ( 0.000 -3.293 1.253) 3.524 9.330 ( 0.000 -1.207 0.172) 1.219 9.367 ( 0.000 -3.376 0.015) 3.376 9.589 ( 0.000 -2.353 -0.616) 2.432 9.593 ( 0.000 -2.576 -1.123) 2.810 9.608 ( 0.000 -2.120 0.371) 2.152 9.655 ( 0.000 -2.751 -0.313) 2.769 10.540 ( 0.000 3.378 -0.049) 3.379 10.541 ( 0.000 1.921 -0.221) 1.934 10.546 ( 0.000 2.523 -0.113) 2.526 10.552 ( 0.000 1.626 -0.604) 1.734 10.609 ( 0.000 2.648 -0.640) 2.724 10.616 ( 0.000 2.917 -1.067) 3.106 10.830 ( 0.000 0.719 0.727) 1.023 10.843 ( 0.000 -0.318 0.240) 0.398 10.898 ( 0.000 -0.837 0.106) 0.844 10.902 ( 0.000 0.437 0.179) 0.473 11.100 ( 0.000 -2.405 0.263) 2.419 11.107 ( 0.000 -2.025 0.113) 2.028 11.353 ( 0.000 0.491 -0.020) 0.491 11.360 ( 0.000 0.477 -0.308) 0.567 11.421 ( 0.000 0.905 0.252) 0.939 11.422 ( 0.000 1.465 0.129) 1.471 11.540 ( 0.000 6.577 0.314) 6.584 11.559 ( 0.000 6.400 0.044) 6.400 11.564 ( 0.000 6.134 0.193) 6.137 11.573 ( 0.000 6.088 -0.198) 6.091 11.645 ( 0.000 3.581 0.153) 3.584 11.665 ( 0.000 3.839 -0.315) 3.852 11.687 ( 0.000 4.511 -0.130) 4.513 11.692 ( 0.000 4.053 -0.297) 4.064 11.994 ( 0.000 -1.846 -0.468) 1.904 11.999 ( 0.000 -1.734 -0.560) 1.822 12.082 ( 0.000 -2.469 0.774) 2.588 12.099 ( 0.000 -2.789 0.387) 2.816 12.141 ( 0.000 -0.823 0.090) 0.828 12.171 ( 0.000 -1.238 -0.760) 1.453 12.202 ( 0.000 -0.802 0.048) 0.804 12.204 ( 0.000 -1.085 -0.008) 1.085 12.246 ( 0.000 -3.820 -0.054) 3.821 12.272 ( 0.000 -3.767 -0.539) 3.806 12.306 ( 0.000 -6.424 0.385) 6.436 12.310 ( 0.000 -6.087 0.285) 6.094 12.367 ( 0.000 1.677 0.648) 1.798 12.386 ( 0.000 0.157 0.265) 0.308 12.455 ( 0.000 -0.730 0.002) 0.730 12.462 ( 0.000 -0.364 0.281) 0.460 12.486 ( 0.000 1.889 -1.122) 2.197 12.499 ( 0.000 1.581 -0.720) 1.737 12.519 ( 0.000 1.045 0.241) 1.072 12.519 ( 0.000 1.606 0.440) 1.665 12.613 ( 0.000 2.075 0.641) 2.172 12.670 ( 0.000 1.594 -0.350) 1.633 12.705 ( 0.000 0.545 -0.087) 0.552 12.727 ( 0.000 2.890 1.105) 3.094 12.727 ( 0.000 2.587 0.114) 2.589 12.749 ( 0.000 1.608 0.640) 1.730 12.762 ( 0.000 1.599 -0.046) 1.600 12.775 ( 0.000 -0.236 1.017) 1.044 12.811 ( 0.000 1.333 1.254) 1.830 12.845 ( 0.000 1.676 -0.057) 1.677 12.874 ( 0.000 1.148 -0.643) 1.316 12.919 ( 0.000 0.805 -0.021) 0.805 12.935 ( 0.000 1.322 -0.432) 1.390 12.955 ( 0.000 -1.175 1.389) 1.820 12.963 ( 0.000 1.812 -0.958) 2.050 12.997 ( 0.000 -0.888 -1.337) 1.605 13.007 ( 0.000 0.253 0.535) 0.592 13.031 ( 0.000 -1.067 0.351) 1.124 13.055 ( 0.000 -0.643 0.737) 0.978 13.096 ( 0.000 -1.203 -0.530) 1.315 13.125 ( 0.000 -0.772 0.443) 0.890 13.157 ( 0.000 -0.784 -0.278) 0.832 13.218 ( 0.000 -1.311 -1.073) 1.694 13.244 ( 0.000 -1.449 -1.399) 2.014 13.490 ( 0.000 -12.062 0.342) 12.067 13.491 ( 0.000 -11.766 0.300) 11.770 13.639 ( 0.000 -15.043 -0.198) 15.045 13.641 ( 0.000 -15.343 -0.209) 15.344 13.751 ( 0.000 -14.294 0.228) 14.296 13.761 ( 0.000 -14.740 0.445) 14.747 13.822 ( 0.000 -13.554 -0.293) 13.557 13.834 ( 0.000 -13.705 -0.401) 13.711 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.25 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 9.629 12.069 6.121) 16.608 0.758 ( 7.690 8.821 8.330) 14.365 0.928 ( 0.348 7.387 0.769) 7.435 0.990 ( -0.420 9.755 -0.687) 9.789 1.026 ( -2.552 -0.426 -1.015) 2.779 1.036 ( -2.869 2.892 -1.200) 4.246 1.074 ( -0.405 4.714 -0.128) 4.733 1.092 ( -1.679 6.188 1.228) 6.528 1.187 ( 1.137 4.647 -3.878) 6.159 1.220 ( 2.207 4.400 -3.542) 6.064 1.271 ( 0.818 2.851 -3.549) 4.625 1.322 ( -1.096 5.935 -1.516) 6.223 1.362 ( 2.045 0.657 1.659) 2.714 1.405 ( 1.203 0.758 -0.084) 1.424 1.485 ( -1.169 -0.725 -0.970) 1.683 1.509 ( 0.426 -1.223 -0.580) 1.419 1.522 ( -0.248 0.413 0.143) 0.503 1.570 ( -1.409 -1.904 0.318) 2.390 1.588 ( -2.306 0.476 -1.335) 2.706 1.603 ( -0.966 -3.487 0.250) 3.627 1.783 ( -0.180 0.485 2.840) 2.887 1.837 ( -2.491 -0.019 1.615) 2.969 1.942 ( 1.003 0.968 1.559) 2.092 2.004 ( -3.097 0.532 1.097) 3.329 2.148 ( 2.977 -1.896 0.004) 3.529 2.227 ( -1.103 -5.313 0.241) 5.432 2.319 ( 2.060 8.369 -2.360) 8.936 2.346 ( 0.143 29.012 1.163) 29.036 2.439 ( 1.191 23.308 1.315) 23.376 2.466 ( 0.782 10.628 -0.179) 10.658 2.516 ( -1.011 -2.662 2.451) 3.757 2.590 ( -2.065 7.717 -0.637) 8.014 2.658 ( -0.598 -3.770 -0.357) 3.834 2.686 ( -1.108 -4.256 0.234) 4.404 2.726 ( 1.129 -3.299 -1.304) 3.723 2.776 ( -1.102 -5.841 -1.471) 6.124 2.786 ( 0.684 0.487 -0.804) 1.163 2.827 ( -0.732 1.438 -1.541) 2.232 2.912 ( 0.655 0.205 0.108) 0.695 2.936 ( -0.273 2.260 -0.165) 2.283 3.040 ( 0.536 -8.855 -3.189) 9.427 3.072 ( -0.491 -7.053 -3.640) 7.952 3.215 ( 0.041 31.506 0.139) 31.507 3.220 ( -0.014 30.503 0.016) 30.503 3.406 ( 0.630 -5.915 0.389) 5.961 3.429 ( -0.223 -6.354 0.384) 6.370 3.449 ( 0.878 -6.155 -0.166) 6.220 3.482 ( -0.035 -6.404 -0.557) 6.428 3.759 ( 0.062 4.165 2.128) 4.678 3.769 ( -0.397 4.909 2.980) 5.756 3.911 ( 0.170 8.006 0.762) 8.044 3.919 ( -0.566 5.145 -0.299) 5.184 3.970 ( 0.763 4.057 -0.999) 4.247 3.987 ( 0.753 9.206 -0.104) 9.237 3.998 ( 0.167 -3.840 -0.896) 3.947 4.053 ( -1.200 1.043 -1.222) 2.006 4.587 ( 0.209 24.504 0.523) 24.511 4.608 ( -0.537 25.437 0.377) 25.446 4.631 ( 0.728 19.066 2.675) 19.267 4.671 ( -0.691 14.456 1.438) 14.544 4.852 ( 1.473 17.044 -3.042) 17.375 4.892 ( -0.200 21.689 -1.335) 21.731 4.927 ( 0.498 22.721 0.629) 22.735 4.973 ( -1.074 14.204 -2.602) 14.481 5.299 ( 0.727 -11.306 0.945) 11.369 5.344 ( -1.231 -11.700 -0.400) 11.772 5.540 ( 1.083 -18.281 2.134) 18.437 5.594 ( -1.091 -16.324 0.801) 16.380 5.778 ( 0.415 -11.043 1.048) 11.101 5.808 ( -0.795 -11.218 0.423) 11.254 5.908 ( 0.987 -12.778 -1.216) 12.873 5.945 ( -0.386 -11.261 -2.038) 11.450 6.078 ( 0.933 0.240 1.548) 1.823 6.133 ( -0.804 1.938 0.173) 2.105 6.573 ( 1.846 -7.973 0.224) 8.187 6.671 ( -2.051 -9.277 -2.054) 9.720 6.891 ( 0.622 -13.704 0.304) 13.722 6.925 ( -0.623 -14.415 -0.497) 14.437 6.991 ( 0.422 -18.109 0.385) 18.118 7.019 ( -0.658 -19.009 -0.137) 19.020 7.445 ( 1.536 -5.043 0.030) 5.271 7.477 ( 0.725 -4.072 -0.126) 4.138 7.500 ( 0.489 -5.372 -0.507) 5.418 7.543 ( -0.741 -2.072 -1.454) 2.638 7.607 ( 1.491 -1.535 -0.459) 2.189 7.667 ( 0.653 -1.777 1.451) 2.385 7.672 ( -0.794 -2.434 0.448) 2.599 7.682 ( 1.333 -3.139 -1.899) 3.903 7.706 ( -0.725 -2.953 0.343) 3.060 7.738 ( -0.201 -1.593 -0.667) 1.738 7.778 ( 0.232 0.088 0.568) 0.620 7.792 ( 0.355 1.030 -0.862) 1.389 7.818 ( -0.202 2.127 0.446) 2.183 7.825 ( -0.310 2.354 -0.171) 2.381 7.861 ( 0.487 -0.752 0.499) 1.025 7.884 ( 0.015 0.350 0.245) 0.428 7.916 ( -0.316 -0.151 2.455) 2.480 7.958 ( 0.825 -0.021 0.101) 0.832 8.012 ( -2.218 -0.046 1.620) 2.746 8.040 ( -1.362 -0.061 0.540) 1.467 8.529 ( 0.751 -0.417 -0.235) 0.891 8.556 ( 1.228 -1.027 -0.919) 1.846 8.594 ( -1.486 -0.958 0.324) 1.798 8.631 ( -1.391 -2.051 -0.642) 2.560 8.837 ( -0.060 3.621 0.127) 3.624 8.852 ( -0.894 4.349 -0.809) 4.513 8.882 ( 0.257 1.823 0.048) 1.842 8.892 ( -0.066 1.445 -0.203) 1.461 9.259 ( -0.207 -1.558 1.095) 1.915 9.300 ( -1.928 -1.321 0.594) 2.412 9.337 ( 2.691 -3.314 0.230) 4.275 9.387 ( 0.891 -3.360 -0.408) 3.500 9.557 ( -1.382 -1.469 -0.234) 2.030 9.576 ( -1.739 -2.196 0.124) 2.804 9.637 ( 1.776 -2.656 -0.577) 3.247 9.665 ( 0.460 -2.997 -0.562) 3.084 10.540 ( 0.006 2.835 -0.085) 2.836 10.543 ( -0.020 2.861 -0.112) 2.864 10.545 ( 0.058 1.888 -0.274) 1.908 10.551 ( -0.075 1.780 -0.538) 1.861 10.609 ( 0.008 2.726 -0.654) 2.804 10.613 ( -0.193 2.910 -0.918) 3.057 10.832 ( 0.205 0.559 0.599) 0.844 10.841 ( -0.189 -0.174 0.261) 0.366 10.898 ( 0.055 -0.656 0.130) 0.671 10.901 ( -0.061 0.282 0.200) 0.351 11.102 ( 0.216 -2.376 0.226) 2.397 11.107 ( 0.022 -2.109 0.120) 2.112 11.354 ( 0.124 0.492 -0.086) 0.515 11.360 ( -0.062 0.442 -0.323) 0.551 11.421 ( 0.001 0.997 0.233) 1.024 11.422 ( -0.026 1.369 0.146) 1.377 11.543 ( 0.285 6.556 0.274) 6.568 11.557 ( -0.275 6.427 0.085) 6.434 11.565 ( 0.135 6.121 0.136) 6.124 11.572 ( -0.123 6.049 -0.147) 6.052 11.648 ( 0.274 3.669 0.101) 3.680 11.662 ( -0.276 3.879 -0.206) 3.894 11.688 ( 0.085 4.373 -0.216) 4.379 11.691 ( -0.046 4.100 -0.315) 4.113 11.994 ( 0.027 -1.810 -0.401) 1.854 11.999 ( -0.096 -1.788 -0.504) 1.860 12.084 ( 0.265 -2.568 0.654) 2.663 12.097 ( -0.196 -2.795 0.379) 2.827 12.148 ( 0.627 -0.796 0.043) 1.014 12.172 ( 0.018 -1.085 -0.746) 1.317 12.194 ( -0.474 -0.997 0.264) 1.135 12.202 ( -0.314 -1.206 -0.122) 1.252 12.251 ( 0.433 -3.728 -0.186) 3.758 12.269 ( -0.316 -3.743 -0.521) 3.792 12.306 ( 0.045 -6.359 0.396) 6.371 12.309 ( -0.072 -6.135 0.308) 6.143 12.371 ( 0.333 1.443 0.554) 1.581 12.384 ( -0.201 0.373 0.293) 0.515 12.456 ( 0.083 -0.670 0.039) 0.676 12.461 ( -0.117 -0.407 0.247) 0.490 12.488 ( 0.155 1.800 -1.038) 2.083 12.497 ( -0.196 1.562 -0.750) 1.744 12.519 ( -0.020 1.308 0.364) 1.358 12.520 ( -0.020 1.344 0.385) 1.398 12.622 ( 0.940 2.021 0.514) 2.287 12.666 ( -0.598 1.530 -0.461) 1.707 12.703 ( 0.132 1.556 0.666) 1.698 12.722 ( -0.396 2.564 0.926) 2.755 12.738 ( 0.791 1.679 -0.057) 1.857 12.749 ( 0.018 1.655 0.775) 1.828 12.759 ( -0.217 1.746 0.148) 1.765 12.770 ( -0.431 0.102 0.679) 0.810 12.814 ( 0.292 1.465 1.024) 1.811 12.837 ( -0.671 1.630 0.065) 1.764 12.877 ( 0.339 1.020 -0.441) 1.162 12.909 ( -0.987 0.338 0.315) 1.090 12.936 ( 0.350 2.180 -1.043) 2.442 12.957 ( -0.289 1.532 -1.116) 1.917 12.963 ( 0.584 -1.075 1.178) 1.698 12.992 ( -0.483 -0.951 0.265) 1.099 13.015 ( 0.608 0.007 -0.181) 0.635 13.035 ( 0.047 -1.252 0.354) 1.302 13.056 ( 0.408 -0.348 0.404) 0.671 13.090 ( -0.640 -1.079 -0.433) 1.327 13.130 ( 0.506 -0.768 0.330) 0.977 13.153 ( -0.403 -0.791 -0.169) 0.904 13.221 ( 0.340 -1.317 -1.146) 1.778 13.240 ( -0.400 -1.418 -1.370) 2.012 13.490 ( 0.011 -12.013 0.348) 12.018 13.491 ( 0.004 -11.856 0.335) 11.861 13.640 ( 0.068 -15.138 -0.290) 15.141 13.642 ( 0.032 -15.306 -0.277) 15.309 13.752 ( 0.091 -14.319 0.245) 14.321 13.759 ( -0.207 -14.560 0.415) 14.568 13.824 ( 0.146 -13.579 -0.324) 13.584 13.832 ( -0.171 -13.689 -0.396) 13.696 ======================= Grid point 32 (15/27) ======================= q-point: (-0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( -7.404 6.265 1.303) 9.786 0.802 ( 7.404 6.265 1.303) 9.786 0.931 ( -2.550 7.810 3.335) 8.867 0.931 ( 2.550 7.810 3.335) 8.867 1.001 ( -1.375 4.381 -3.387) 5.706 1.001 ( 1.375 4.381 -3.387) 5.706 1.073 ( -0.340 3.930 0.526) 3.980 1.073 ( 0.340 3.930 0.526) 3.980 1.238 ( -2.504 2.170 -2.413) 4.099 1.238 ( 2.504 2.170 -2.413) 4.099 1.284 ( -2.410 6.331 -1.658) 6.974 1.284 ( 2.410 6.331 -1.658) 6.974 1.420 ( -2.168 2.074 2.048) 3.633 1.420 ( 2.168 2.074 2.048) 3.633 1.472 ( -2.573 1.750 -0.847) 3.225 1.472 ( 2.573 1.750 -0.847) 3.225 1.528 ( -1.230 -1.883 -1.319) 2.607 1.528 ( 1.230 -1.883 -1.319) 2.607 1.587 ( -0.768 -2.840 0.270) 2.955 1.587 ( 0.768 -2.840 0.270) 2.955 1.796 ( -1.466 0.558 1.839) 2.417 1.796 ( 1.466 0.558 1.839) 2.417 1.960 ( -1.311 0.060 1.882) 2.295 1.960 ( 1.311 0.060 1.882) 2.295 2.195 ( -1.974 -5.013 -0.076) 5.388 2.195 ( 1.974 -5.013 -0.076) 5.388 2.346 ( -0.827 24.371 -0.941) 24.403 2.346 ( 0.827 24.371 -0.941) 24.403 2.466 ( -1.377 14.792 2.250) 15.025 2.466 ( 1.377 14.792 2.250) 15.025 2.535 ( -2.909 -0.010 0.116) 2.911 2.535 ( 2.909 -0.010 0.116) 2.911 2.661 ( -0.900 -2.516 0.759) 2.778 2.661 ( 0.900 -2.516 0.759) 2.778 2.751 ( -1.305 -5.963 -1.722) 6.342 2.751 ( 1.305 -5.963 -1.722) 6.342 2.806 ( -1.215 1.190 -1.451) 2.236 2.806 ( 1.215 1.190 -1.451) 2.236 2.926 ( -0.652 1.526 0.066) 1.661 2.926 ( 0.652 1.526 0.066) 1.661 3.056 ( -0.950 -7.909 -3.487) 8.696 3.056 ( 0.950 -7.909 -3.487) 8.696 3.218 ( -0.206 31.028 -0.128) 31.029 3.218 ( 0.206 31.028 -0.128) 31.029 3.419 ( -0.649 -5.946 0.497) 6.002 3.419 ( 0.649 -5.946 0.497) 6.002 3.471 ( -1.031 -6.313 -0.634) 6.428 3.471 ( 1.031 -6.313 -0.634) 6.428 3.762 ( -0.239 4.306 2.550) 5.010 3.762 ( 0.239 4.306 2.550) 5.010 3.913 ( -0.144 6.970 0.267) 6.976 3.913 ( 0.144 6.970 0.267) 6.976 3.985 ( -0.649 4.479 -0.676) 4.576 3.985 ( 0.649 4.479 -0.676) 4.576 4.022 ( -1.728 0.187 -0.979) 1.995 4.022 ( 1.728 0.187 -0.979) 1.995 4.596 ( -0.648 24.664 0.394) 24.676 4.596 ( 0.648 24.664 0.394) 24.676 4.650 ( -1.156 17.485 2.034) 17.641 4.650 ( 1.156 17.485 2.034) 17.641 4.879 ( -1.085 19.564 -2.158) 19.713 4.879 ( 1.085 19.564 -2.158) 19.713 4.947 ( -1.404 18.064 -1.243) 18.161 4.947 ( 1.404 18.064 -1.243) 18.161 5.319 ( -1.224 -11.563 0.486) 11.638 5.319 ( 1.224 -11.563 0.486) 11.638 5.567 ( -1.505 -17.236 1.427) 17.360 5.567 ( 1.505 -17.236 1.427) 17.360 5.791 ( -0.818 -11.189 0.760) 11.245 5.791 ( 0.818 -11.189 0.760) 11.245 5.930 ( -1.053 -12.485 -1.994) 12.687 5.930 ( 1.053 -12.485 -1.994) 12.687 6.106 ( -1.697 1.557 1.152) 2.576 6.106 ( 1.697 1.557 1.152) 2.576 6.620 ( -2.767 -8.496 -1.020) 8.993 6.620 ( 2.767 -8.496 -1.020) 8.993 6.908 ( -0.993 -13.959 0.079) 13.994 6.908 ( 0.993 -13.959 0.079) 13.994 7.003 ( -0.805 -18.734 -0.059) 18.751 7.003 ( 0.805 -18.734 -0.059) 18.751 7.473 ( -1.048 -4.707 0.055) 4.822 7.473 ( 1.048 -4.707 0.055) 4.822 7.522 ( -1.357 -4.043 -1.396) 4.487 7.522 ( 1.357 -4.043 -1.396) 4.487 7.642 ( -1.920 -2.399 -0.161) 3.077 7.642 ( 1.920 -2.399 -0.161) 3.077 7.682 ( -0.739 -2.391 0.855) 2.645 7.682 ( 0.739 -2.391 0.855) 2.645 7.721 ( -1.398 -2.013 -1.182) 2.721 7.721 ( 1.398 -2.013 -1.182) 2.721 7.794 ( -0.842 0.724 -0.401) 1.181 7.794 ( 0.842 0.724 -0.401) 1.181 7.813 ( -0.007 2.416 0.299) 2.435 7.813 ( 0.007 2.416 0.299) 2.435 7.876 ( -0.721 -0.597 1.185) 1.510 7.876 ( 0.721 -0.597 1.185) 1.510 7.939 ( -2.441 1.121 1.499) 3.076 7.939 ( 2.441 1.121 1.499) 3.076 8.006 ( -1.684 -0.797 0.675) 1.981 8.006 ( 1.684 -0.797 0.675) 1.981 8.553 ( -1.511 -0.640 -0.209) 1.654 8.553 ( 1.511 -0.640 -0.209) 1.654 8.597 ( -1.772 -1.693 -0.514) 2.504 8.597 ( 1.772 -1.693 -0.514) 2.504 8.839 ( -0.336 3.983 -0.027) 3.997 8.839 ( 0.336 3.983 -0.027) 3.997 8.888 ( -0.275 1.672 -0.073) 1.696 8.888 ( 0.275 1.672 -0.073) 1.696 9.269 ( -1.119 -1.373 0.968) 2.019 9.269 ( 1.119 -1.373 0.968) 2.019 9.382 ( -1.490 -3.704 -0.584) 4.035 9.382 ( 1.490 -3.704 -0.584) 4.035 9.549 ( -0.669 -1.313 0.392) 1.525 9.549 ( 0.669 -1.313 0.392) 1.525 9.663 ( -0.733 -3.012 -0.697) 3.177 9.663 ( 0.733 -3.012 -0.697) 3.177 10.541 ( -0.101 2.709 -0.093) 2.712 10.541 ( 0.101 2.709 -0.093) 2.712 10.548 ( -0.198 1.935 -0.423) 1.990 10.548 ( 0.198 1.935 -0.423) 1.990 10.610 ( -0.129 2.850 -0.731) 2.945 10.610 ( 0.129 2.850 -0.731) 2.945 10.837 ( -0.264 0.179 0.378) 0.494 10.837 ( 0.264 0.179 0.378) 0.494 10.900 ( -0.088 -0.167 0.194) 0.271 10.900 ( 0.088 -0.167 0.194) 0.271 11.106 ( -0.132 -2.269 0.155) 2.278 11.106 ( 0.132 -2.269 0.155) 2.278 11.357 ( -0.168 0.471 -0.227) 0.550 11.357 ( 0.168 0.471 -0.227) 0.550 11.422 ( -0.012 1.179 0.188) 1.194 11.422 ( 0.012 1.179 0.188) 1.194 11.550 ( -0.395 6.497 0.177) 6.511 11.550 ( 0.395 6.497 0.177) 6.511 11.568 ( -0.196 6.070 0.000) 6.073 11.568 ( 0.196 6.070 0.000) 6.073 11.655 ( -0.388 3.823 -0.034) 3.843 11.655 ( 0.388 3.823 -0.034) 3.843 11.690 ( -0.103 4.202 -0.304) 4.214 11.690 ( 0.103 4.202 -0.304) 4.214 11.996 ( -0.149 -1.779 -0.366) 1.822 11.996 ( 0.149 -1.779 -0.366) 1.822 12.091 ( -0.366 -2.732 0.449) 2.793 12.091 ( 0.366 -2.732 0.449) 2.793 12.163 ( -0.844 -0.775 -0.213) 1.166 12.163 ( 0.844 -0.775 -0.213) 1.166 12.194 ( -0.390 -1.315 -0.036) 1.372 12.194 ( 0.390 -1.315 -0.036) 1.372 12.260 ( -0.491 -3.701 -0.409) 3.756 12.260 ( 0.491 -3.701 -0.409) 3.756 12.308 ( -0.092 -6.243 0.363) 6.255 12.308 ( 0.092 -6.243 0.363) 6.255 12.378 ( -0.377 0.904 0.393) 1.056 12.378 ( 0.377 0.904 0.393) 1.056 12.458 ( -0.140 -0.526 0.141) 0.563 12.458 ( 0.140 -0.526 0.141) 0.563 12.492 ( -0.260 1.630 -0.865) 1.864 12.492 ( 0.260 1.630 -0.865) 1.864 12.519 ( -0.047 1.325 0.408) 1.388 12.519 ( 0.047 1.325 0.408) 1.388 12.646 ( -1.286 1.830 0.113) 2.240 12.646 ( 1.286 1.830 0.113) 2.240 12.712 ( -0.618 2.098 0.815) 2.334 12.712 ( 0.618 2.098 0.815) 2.334 12.749 ( -0.110 1.490 0.564) 1.597 12.749 ( 0.110 1.490 0.564) 1.597 12.760 ( -0.510 1.092 0.154) 1.214 12.760 ( 0.510 1.092 0.154) 1.214 12.823 ( -0.659 1.568 0.498) 1.772 12.823 ( 0.659 1.568 0.498) 1.772 12.889 ( -0.872 0.667 -0.030) 1.098 12.889 ( 0.872 0.667 -0.030) 1.098 12.947 ( -0.614 2.184 -1.299) 2.614 12.947 ( 0.614 2.184 -1.299) 2.614 12.979 ( -0.800 -1.414 1.065) 1.943 12.979 ( 0.800 -1.414 1.065) 1.943 13.027 ( -0.606 -0.535 0.150) 0.822 13.027 ( 0.606 -0.535 0.150) 0.822 13.073 ( -1.021 -0.736 -0.172) 1.270 13.073 ( 1.021 -0.736 -0.172) 1.270 13.142 ( -0.639 -0.783 0.081) 1.013 13.142 ( 0.639 -0.783 0.081) 1.013 13.230 ( -0.533 -1.355 -1.279) 1.938 13.230 ( 0.533 -1.355 -1.279) 1.938 13.490 ( -0.025 -11.953 0.360) 11.958 13.490 ( 0.025 -11.953 0.360) 11.958 13.642 ( -0.078 -15.230 -0.332) 15.234 13.642 ( 0.078 -15.230 -0.332) 15.234 13.755 ( -0.171 -14.390 0.318) 14.395 13.755 ( 0.171 -14.390 0.318) 14.395 13.828 ( -0.225 -13.640 -0.372) 13.647 13.828 ( 0.225 -13.640 -0.372) 13.647 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 0.000 12.739 4.976) 13.676 0.912 ( 0.000 6.123 -0.738) 6.168 0.982 ( 0.000 -2.658 0.293) 2.674 1.009 ( 0.000 -2.519 -1.730) 3.056 1.021 ( 0.000 4.771 3.270) 5.784 1.121 ( 0.000 0.883 -1.835) 2.036 1.149 ( 0.000 3.381 -0.695) 3.451 1.208 ( 0.000 0.788 -0.329) 0.854 1.251 ( 0.000 1.991 -2.927) 3.540 1.280 ( 0.000 0.393 -0.341) 0.520 1.324 ( 0.000 -0.164 -2.253) 2.259 1.352 ( 0.000 0.997 -1.687) 1.960 1.403 ( 0.000 -0.848 -1.181) 1.454 1.429 ( 0.000 -2.401 -0.684) 2.496 1.437 ( 0.000 4.122 -1.554) 4.406 1.472 ( 0.000 -2.152 -0.112) 2.155 1.511 ( 0.000 1.188 1.234) 1.713 1.568 ( 0.000 8.041 -0.748) 8.076 1.638 ( 0.000 6.212 1.593) 6.413 1.698 ( 0.000 1.360 -1.776) 2.237 1.748 ( 0.000 -5.722 0.329) 5.731 1.827 ( 0.000 1.651 4.182) 4.496 1.888 ( 0.000 -13.175 -3.410) 13.609 1.966 ( 0.000 -7.314 0.170) 7.316 2.161 ( 0.000 5.415 2.325) 5.893 2.188 ( 0.000 6.613 2.183) 6.964 2.231 ( 0.000 -1.229 0.237) 1.252 2.422 ( 0.000 -4.500 -3.069) 5.447 2.436 ( 0.000 -7.768 0.045) 7.768 2.466 ( 0.000 -2.230 -0.779) 2.362 2.477 ( 0.000 -2.925 -0.875) 3.053 2.514 ( 0.000 -5.327 -0.798) 5.387 2.675 ( 0.000 -1.317 0.745) 1.513 2.707 ( 0.000 2.050 -0.030) 2.050 2.777 ( 0.000 -9.482 0.437) 9.493 2.818 ( 0.000 -5.924 -2.381) 6.385 2.821 ( 0.000 2.105 -1.318) 2.483 2.864 ( 0.000 -0.518 -1.039) 1.161 2.929 ( 0.000 -2.217 -0.199) 2.226 2.940 ( 0.000 -0.395 -0.842) 0.930 3.305 ( 0.000 -1.153 -1.102) 1.595 3.312 ( 0.000 -2.503 -1.512) 2.924 3.339 ( 0.000 1.578 0.416) 1.632 3.349 ( 0.000 0.490 -0.103) 0.500 3.545 ( 0.000 43.226 1.743) 43.261 3.655 ( 0.000 30.591 -1.230) 30.616 3.768 ( 0.000 6.829 2.292) 7.203 3.815 ( 0.000 0.248 0.651) 0.697 3.941 ( 0.000 13.963 1.415) 14.034 4.002 ( 0.000 17.320 -1.519) 17.386 4.054 ( 0.000 26.433 -0.495) 26.438 4.085 ( 0.000 8.026 0.847) 8.070 4.102 ( 0.000 21.081 1.274) 21.119 4.126 ( 0.000 35.847 -0.550) 35.852 4.127 ( 0.000 3.433 0.209) 3.440 4.141 ( 0.000 5.569 -0.106) 5.570 4.796 ( 0.000 -38.293 2.885) 38.402 4.848 ( 0.000 -18.838 1.724) 18.916 4.876 ( 0.000 -29.270 0.602) 29.276 4.900 ( 0.000 -26.950 0.068) 26.950 5.008 ( 0.000 -3.779 1.839) 4.203 5.024 ( 0.000 11.820 2.047) 11.996 5.174 ( 0.000 11.618 -0.243) 11.621 5.192 ( 0.000 3.513 -0.809) 3.605 5.346 ( 0.000 29.571 -0.457) 29.574 5.360 ( 0.000 34.617 -0.645) 34.623 5.468 ( 0.000 6.816 -1.586) 6.998 5.503 ( 0.000 -5.746 -1.472) 5.932 5.554 ( 0.000 2.272 0.842) 2.423 5.582 ( 0.000 12.920 -0.367) 12.925 5.662 ( 0.000 1.278 -1.327) 1.843 5.712 ( 0.000 -4.247 -2.392) 4.875 6.071 ( 0.000 -1.529 0.268) 1.552 6.106 ( 0.000 -10.313 -0.666) 10.334 6.360 ( 0.000 -26.340 0.232) 26.341 6.367 ( 0.000 -12.881 0.179) 12.883 6.481 ( 0.000 -23.300 -0.921) 23.318 6.493 ( 0.000 -20.329 -1.547) 20.388 6.584 ( 0.000 -13.020 1.418) 13.097 6.613 ( 0.000 -12.088 1.013) 12.131 7.354 ( 0.000 -1.735 0.238) 1.752 7.371 ( 0.000 -3.417 -0.127) 3.419 7.448 ( 0.000 0.048 0.845) 0.846 7.493 ( 0.000 -3.832 -0.050) 3.833 7.573 ( 0.000 0.014 -1.190) 1.190 7.599 ( 0.000 -2.474 -1.615) 2.954 7.636 ( 0.000 -0.801 0.196) 0.825 7.637 ( 0.000 -0.457 1.661) 1.723 7.690 ( 0.000 0.247 0.040) 0.250 7.705 ( 0.000 -1.520 -1.423) 2.082 7.767 ( 0.000 0.420 0.658) 0.780 7.802 ( 0.000 -0.976 -0.791) 1.256 7.816 ( 0.000 -0.711 0.667) 0.975 7.831 ( 0.000 -0.412 0.177) 0.448 7.891 ( 0.000 2.220 0.852) 2.378 7.904 ( 0.000 0.422 0.432) 0.604 7.917 ( 0.000 0.774 1.614) 1.790 7.941 ( 0.000 -0.736 0.855) 1.128 8.047 ( 0.000 0.521 0.727) 0.895 8.055 ( 0.000 -0.209 0.380) 0.433 8.518 ( 0.000 0.027 -0.422) 0.422 8.526 ( 0.000 -0.652 -0.613) 0.895 8.595 ( 0.000 -0.449 -0.332) 0.558 8.604 ( 0.000 -1.450 -0.579) 1.562 8.912 ( 0.000 2.755 -0.058) 2.755 8.923 ( 0.000 1.889 0.254) 1.906 8.927 ( 0.000 1.952 0.394) 1.991 8.931 ( 0.000 1.621 -0.551) 1.712 9.231 ( 0.000 -2.109 0.986) 2.328 9.235 ( 0.000 -1.878 0.635) 1.982 9.297 ( 0.000 -2.299 -0.272) 2.315 9.300 ( 0.000 -1.759 -0.473) 1.821 9.549 ( 0.000 -0.684 -0.619) 0.922 9.551 ( 0.000 -0.965 -1.022) 1.406 9.571 ( 0.000 -1.177 0.045) 1.178 9.592 ( 0.000 -2.909 -0.039) 2.909 10.600 ( 0.000 2.832 0.049) 2.832 10.604 ( 0.000 2.223 -0.120) 2.227 10.605 ( 0.000 2.061 -0.105) 2.064 10.608 ( 0.000 2.116 -0.096) 2.118 10.672 ( 0.000 4.238 -0.851) 4.322 10.677 ( 0.000 3.712 -0.991) 3.843 10.775 ( 0.000 -4.996 -0.452) 5.016 10.776 ( 0.000 -5.099 -0.463) 5.120 10.941 ( 0.000 4.112 0.842) 4.198 10.961 ( 0.000 4.153 0.349) 4.168 11.031 ( 0.000 -4.237 0.585) 4.277 11.046 ( 0.000 -3.827 0.215) 3.833 11.420 ( 0.000 4.483 0.222) 4.489 11.425 ( 0.000 4.323 0.047) 4.324 11.459 ( 0.000 1.148 0.118) 1.154 11.463 ( 0.000 1.051 -0.040) 1.052 11.642 ( 0.000 2.524 -0.097) 2.526 11.644 ( 0.000 1.726 -0.117) 1.730 11.650 ( 0.000 1.963 0.263) 1.981 11.660 ( 0.000 1.706 -0.011) 1.706 11.762 ( 0.000 8.584 0.197) 8.586 11.781 ( 0.000 7.874 0.016) 7.874 11.828 ( 0.000 8.686 -0.404) 8.696 11.829 ( 0.000 8.674 -0.662) 8.700 11.928 ( 0.000 -6.025 -0.050) 6.025 11.929 ( 0.000 -5.227 -0.080) 5.227 12.000 ( 0.000 -6.539 0.021) 6.539 12.005 ( 0.000 -7.270 -0.093) 7.271 12.118 ( 0.000 -1.119 -0.067) 1.121 12.126 ( 0.000 -2.377 -0.458) 2.421 12.163 ( 0.000 -1.896 -0.421) 1.942 12.175 ( 0.000 -1.343 -0.480) 1.426 12.185 ( 0.000 -3.312 0.570) 3.360 12.190 ( 0.000 -1.238 0.255) 1.264 12.206 ( 0.000 -2.615 0.414) 2.647 12.210 ( 0.000 -1.954 0.050) 1.954 12.398 ( 0.000 0.995 0.536) 1.130 12.407 ( 0.000 1.865 0.434) 1.915 12.427 ( 0.000 -1.702 0.447) 1.760 12.440 ( 0.000 -1.467 0.320) 1.502 12.509 ( 0.000 0.514 -0.445) 0.680 12.514 ( 0.000 0.859 -0.875) 1.226 12.530 ( 0.000 0.053 -0.142) 0.152 12.533 ( 0.000 -0.286 0.046) 0.290 12.657 ( 0.000 2.065 0.068) 2.066 12.684 ( 0.000 -0.283 -0.847) 0.893 12.731 ( 0.000 -1.644 0.789) 1.824 12.741 ( 0.000 -2.829 1.098) 3.034 12.823 ( 0.000 9.656 0.595) 9.675 12.858 ( 0.000 7.075 0.138) 7.077 12.863 ( 0.000 9.336 0.108) 9.336 12.886 ( 0.000 9.520 0.159) 9.521 12.905 ( 0.000 2.703 0.325) 2.723 12.913 ( 0.000 8.303 0.383) 8.312 12.929 ( 0.000 2.072 0.698) 2.187 12.932 ( 0.000 4.540 0.465) 4.563 12.951 ( 0.000 4.391 0.508) 4.420 12.955 ( 0.000 -1.077 -0.786) 1.333 12.996 ( 0.000 -0.186 0.260) 0.320 13.014 ( 0.000 2.958 0.032) 2.958 13.014 ( 0.000 -0.933 -0.537) 1.076 13.044 ( 0.000 1.701 -1.030) 1.989 13.047 ( 0.000 -0.111 0.786) 0.794 13.067 ( 0.000 -0.883 0.243) 0.916 13.111 ( 0.000 -0.022 0.638) 0.638 13.136 ( 0.000 -1.504 0.526) 1.593 13.195 ( 0.000 -1.052 -1.119) 1.536 13.204 ( 0.000 -4.701 -0.925) 4.791 13.227 ( 0.000 -9.789 0.167) 9.791 13.240 ( 0.000 -8.691 -0.023) 8.691 13.273 ( 0.000 -17.094 -0.378) 17.098 13.279 ( 0.000 -15.994 -0.630) 16.006 13.417 ( 0.000 -13.566 0.027) 13.566 13.424 ( 0.000 -13.756 0.051) 13.756 13.495 ( 0.000 -15.735 -0.453) 15.741 13.500 ( 0.000 -16.207 -0.481) 16.214 ======================= Grid point 36 (17/27) ======================= q-point: ( 0.25 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 4.398 9.493 3.121) 10.918 0.926 ( 0.968 3.931 -0.880) 4.143 0.974 ( -0.677 -1.643 -0.267) 1.797 0.998 ( -0.947 -2.028 -1.644) 2.777 1.038 ( 1.766 5.808 2.805) 6.688 1.125 ( -0.405 4.474 -0.094) 4.494 1.147 ( 0.293 0.919 -1.800) 2.042 1.200 ( -1.173 0.573 -1.006) 1.648 1.253 ( 0.691 2.838 -1.852) 3.458 1.285 ( 0.413 1.677 -0.880) 1.939 1.316 ( -0.461 0.024 -1.463) 1.534 1.353 ( -0.485 -1.560 -0.910) 1.870 1.403 ( 0.098 0.564 -1.319) 1.438 1.422 ( 0.454 -2.998 -0.404) 3.059 1.436 ( -0.590 -2.134 -0.698) 2.321 1.467 ( -0.765 -4.107 0.052) 4.178 1.541 ( 2.780 5.797 -0.014) 6.429 1.582 ( 1.451 9.732 -0.497) 9.852 1.646 ( 0.381 6.274 0.462) 6.302 1.695 ( -0.837 5.615 -1.767) 5.946 1.746 ( 0.257 -5.418 0.872) 5.494 1.806 ( -1.804 -0.017 3.949) 4.341 1.900 ( 1.019 -11.305 -3.046) 11.752 1.953 ( -1.281 -7.542 -0.498) 7.666 2.125 ( -1.649 5.909 2.853) 6.766 2.167 ( -2.285 5.516 3.206) 6.777 2.263 ( 2.582 -4.737 0.097) 5.396 2.395 ( -3.030 -11.674 -0.099) 12.061 2.437 ( 0.513 -0.185 -1.870) 1.948 2.458 ( -0.624 -1.913 -0.792) 2.162 2.480 ( 0.360 -4.213 -1.503) 4.487 2.508 ( -0.651 -5.706 -1.282) 5.884 2.674 ( 0.340 0.721 0.924) 1.220 2.706 ( -0.504 2.670 0.877) 2.855 2.794 ( 1.586 -9.956 -1.063) 10.138 2.822 ( 0.419 -4.267 -1.905) 4.692 2.839 ( 1.407 -0.283 -1.005) 1.752 2.870 ( 0.563 0.378 -1.471) 1.620 2.918 ( -1.058 -2.325 -0.170) 2.560 2.930 ( -0.981 -0.609 -0.984) 1.517 3.317 ( 0.983 -0.751 -1.083) 1.644 3.324 ( 1.067 -2.171 -1.240) 2.718 3.341 ( 0.030 0.978 -0.157) 0.991 3.352 ( 0.095 -0.106 -0.237) 0.277 3.553 ( 1.007 42.310 1.654) 42.354 3.636 ( -1.925 33.615 -0.499) 33.674 3.770 ( 0.284 4.593 2.045) 5.036 3.804 ( -0.982 0.728 0.981) 1.568 3.945 ( 0.510 15.231 1.000) 15.273 3.989 ( -1.202 18.766 -0.962) 18.829 4.065 ( 0.869 21.080 -0.594) 21.107 4.086 ( 0.007 6.846 0.681) 6.880 4.104 ( 0.182 23.705 1.034) 23.728 4.120 ( -0.522 34.758 -0.388) 34.764 4.127 ( 0.027 5.411 0.056) 5.412 4.137 ( -0.339 5.996 -0.015) 6.005 4.804 ( 0.792 -36.727 2.603) 36.828 4.841 ( -0.679 -24.024 1.668) 24.092 4.878 ( 0.180 -26.443 0.738) 26.454 4.895 ( -0.457 -26.155 0.373) 26.162 5.008 ( 0.204 0.788 2.012) 2.170 5.026 ( -0.068 6.599 2.078) 6.918 5.180 ( 0.565 10.700 -0.506) 10.727 5.194 ( 0.079 4.720 -0.844) 4.796 5.346 ( 0.065 30.198 -0.497) 30.202 5.357 ( -0.292 33.808 -0.608) 33.815 5.473 ( 0.492 5.363 -1.607) 5.620 5.499 ( -0.444 -3.092 -1.628) 3.522 5.554 ( 0.048 3.330 0.723) 3.408 5.575 ( -0.662 10.939 -0.221) 10.962 5.669 ( 0.735 0.596 -1.603) 1.861 5.705 ( -0.683 -3.230 -2.368) 4.063 6.079 ( 0.734 -2.938 0.249) 3.039 6.104 ( -0.235 -9.260 -0.422) 9.272 6.364 ( 0.373 -25.068 -0.098) 25.071 6.373 ( 0.293 -16.162 -0.206) 16.166 6.490 ( 1.061 -20.312 -0.370) 20.343 6.506 ( 1.293 -18.965 -1.074) 19.039 6.568 ( -1.539 -14.121 1.157) 14.252 6.592 ( -1.979 -13.156 0.858) 13.332 7.372 ( 1.672 -1.644 0.202) 2.353 7.390 ( 1.815 -3.373 -0.145) 3.833 7.439 ( -0.987 -0.402 0.601) 1.223 7.476 ( -1.640 -3.633 -0.129) 3.988 7.585 ( 1.127 -0.085 -1.039) 1.536 7.611 ( 1.005 -2.323 -1.407) 2.895 7.632 ( -0.531 -0.721 -0.077) 0.899 7.642 ( 0.191 -1.045 1.033) 1.481 7.690 ( 0.391 0.446 -0.025) 0.594 7.712 ( 0.596 -0.840 -0.885) 1.358 7.757 ( -0.855 -0.442 0.969) 1.366 7.792 ( -1.278 -2.606 -0.512) 2.948 7.831 ( 1.604 1.356 0.819) 2.254 7.851 ( 1.726 -0.129 0.285) 1.754 7.891 ( -0.364 3.194 0.422) 3.242 7.909 ( -0.179 1.158 0.067) 1.173 7.919 ( 0.855 0.075 1.584) 1.801 7.942 ( 0.736 -1.614 1.202) 2.142 8.020 ( -2.526 0.697 0.828) 2.748 8.034 ( -2.076 -0.572 0.460) 2.202 8.525 ( 0.688 0.111 -0.387) 0.797 8.535 ( 0.923 -0.894 -0.636) 1.434 8.578 ( -1.459 -0.291 -0.280) 1.514 8.591 ( -1.280 -1.505 -0.581) 2.059 8.913 ( 0.107 2.864 -0.080) 2.867 8.923 ( -0.232 2.396 0.028) 2.408 8.926 ( 0.107 1.779 0.238) 1.798 8.931 ( -0.041 1.582 -0.084) 1.585 9.227 ( 0.308 -0.740 0.946) 1.240 9.259 ( 1.554 -3.509 0.356) 3.854 9.272 ( -1.502 -0.749 0.114) 1.682 9.307 ( -0.243 -3.785 -0.510) 3.827 9.544 ( -0.268 0.648 -0.420) 0.817 9.547 ( -0.333 -0.030 -0.461) 0.570 9.580 ( 0.718 -2.436 -0.402) 2.571 9.594 ( 0.134 -3.367 -0.315) 3.384 10.600 ( -0.009 2.758 0.012) 2.758 10.602 ( -0.121 2.363 -0.043) 2.367 10.607 ( 0.051 2.005 -0.137) 2.010 10.608 ( -0.017 2.077 -0.113) 2.080 10.672 ( 0.020 4.162 -0.839) 4.246 10.676 ( -0.113 3.845 -0.900) 3.951 10.775 ( -0.018 -5.046 -0.472) 5.068 10.776 ( -0.038 -5.063 -0.465) 5.084 10.944 ( 0.338 4.146 0.765) 4.230 10.959 ( -0.235 4.175 0.421) 4.203 11.034 ( 0.292 -4.211 0.501) 4.251 11.045 ( -0.144 -3.916 0.246) 3.926 11.421 ( 0.086 4.454 0.190) 4.458 11.425 ( -0.047 4.331 0.062) 4.332 11.459 ( 0.064 1.142 0.095) 1.148 11.463 ( -0.065 1.081 -0.017) 1.083 11.643 ( 0.051 2.432 -0.094) 2.434 11.644 ( -0.002 1.910 -0.099) 1.913 11.652 ( 0.138 1.884 0.193) 1.899 11.659 ( -0.127 1.737 0.006) 1.742 11.765 ( 0.273 8.468 0.191) 8.474 11.778 ( -0.240 7.961 0.074) 7.965 11.827 ( -0.019 8.688 -0.520) 8.704 11.828 ( -0.041 8.639 -0.631) 8.662 11.928 ( 0.036 -5.860 -0.044) 5.861 11.929 ( -0.005 -5.357 -0.051) 5.357 12.000 ( 0.017 -6.638 -0.005) 6.638 12.004 ( -0.115 -7.184 -0.087) 7.186 12.125 ( 0.673 -1.180 0.011) 1.358 12.130 ( 0.399 -2.290 -0.381) 2.356 12.155 ( -0.625 -2.008 -0.238) 2.116 12.164 ( -0.962 -1.803 -0.048) 2.044 12.189 ( 0.411 -2.060 0.190) 2.109 12.196 ( 0.322 -2.088 0.059) 2.113 12.205 ( -0.121 -2.466 0.209) 2.478 12.209 ( -0.134 -1.971 0.094) 1.978 12.399 ( 0.129 1.079 0.528) 1.208 12.406 ( -0.148 1.685 0.460) 1.753 12.429 ( 0.156 -1.696 0.430) 1.757 12.438 ( -0.207 -1.530 0.346) 1.582 12.510 ( 0.124 0.738 -0.482) 0.890 12.514 ( 0.030 0.929 -0.752) 1.196 12.530 ( -0.027 -0.076 -0.130) 0.152 12.532 ( -0.095 -0.298 0.003) 0.312 12.664 ( 0.689 1.945 0.100) 2.066 12.686 ( 0.015 0.341 -0.510) 0.614 12.728 ( -0.209 -2.086 0.557) 2.169 12.737 ( -0.412 -2.875 0.741) 2.997 12.828 ( 0.466 9.508 0.537) 9.535 12.850 ( -0.505 8.521 0.279) 8.540 12.873 ( 0.654 8.598 -0.057) 8.623 12.887 ( 0.123 10.284 -0.039) 10.285 12.907 ( 0.199 2.764 0.412) 2.802 12.911 ( -0.101 6.807 0.472) 6.824 12.922 ( -0.486 3.941 0.596) 4.015 12.928 ( -0.593 2.340 0.477) 2.460 12.947 ( -0.048 2.844 0.267) 2.857 12.955 ( -0.192 1.224 0.293) 1.274 13.002 ( 0.429 -0.143 0.043) 0.454 13.015 ( -0.022 0.370 0.208) 0.425 13.018 ( 0.400 1.157 -0.743) 1.432 13.039 ( -0.449 1.749 -0.846) 1.994 13.050 ( 0.278 -0.184 0.419) 0.536 13.064 ( -0.230 -0.765 0.230) 0.831 13.115 ( 0.416 -0.201 0.620) 0.774 13.133 ( -0.310 -1.223 0.539) 1.372 13.197 ( 0.169 -1.439 -1.098) 1.818 13.203 ( -0.089 -4.058 -0.957) 4.170 13.229 ( 0.148 -9.711 0.155) 9.714 13.238 ( -0.206 -8.900 0.022) 8.903 13.274 ( 0.077 -16.950 -0.425) 16.955 13.278 ( -0.095 -16.202 -0.604) 16.214 13.418 ( 0.067 -13.629 0.030) 13.629 13.423 ( -0.123 -13.753 0.046) 13.754 13.495 ( 0.039 -15.832 -0.465) 15.839 13.499 ( -0.112 -16.165 -0.485) 16.173 ======================= Grid point 37 (18/27) ======================= q-point: (-0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( -2.943 4.137 0.545) 5.106 0.912 ( 2.943 4.137 0.545) 5.106 0.976 ( -1.068 -1.743 -1.316) 2.431 0.976 ( 1.068 -1.743 -1.316) 2.431 1.087 ( -2.845 7.136 1.221) 7.779 1.087 ( 2.845 7.136 1.221) 7.779 1.169 ( -1.577 0.828 -1.658) 2.433 1.169 ( 1.577 0.828 -1.658) 2.433 1.277 ( -1.288 2.760 -1.705) 3.490 1.277 ( 1.288 2.760 -1.705) 3.490 1.328 ( -1.567 -1.179 -0.238) 1.975 1.328 ( 1.567 -1.179 -0.238) 1.975 1.417 ( -1.058 -2.487 -0.834) 2.828 1.417 ( 1.058 -2.487 -0.834) 2.828 1.444 ( -1.375 -4.612 0.299) 4.822 1.444 ( 1.375 -4.612 0.299) 4.822 1.594 ( -1.655 7.452 -0.376) 7.643 1.594 ( 1.655 7.452 -0.376) 7.643 1.659 ( -1.900 9.735 -1.288) 10.002 1.659 ( 1.900 9.735 -1.288) 10.002 1.769 ( -1.763 -3.180 2.417) 4.366 1.769 ( 1.763 -3.180 2.417) 4.366 1.924 ( -1.408 -8.189 -1.779) 8.497 1.924 ( 1.408 -8.189 -1.779) 8.497 2.124 ( -1.474 4.724 3.495) 6.058 2.124 ( 1.474 4.724 3.495) 6.058 2.324 ( -3.630 -9.678 0.483) 10.348 2.324 ( 3.630 -9.678 0.483) 10.348 2.447 ( -0.480 -0.866 -1.116) 1.492 2.447 ( 0.480 -0.866 -1.116) 1.492 2.492 ( -0.796 -5.535 -1.913) 5.910 2.492 ( 0.796 -5.535 -1.913) 5.910 2.689 ( -1.019 2.569 1.138) 2.988 2.689 ( 1.019 2.569 1.138) 2.988 2.820 ( -0.770 -7.743 -1.767) 7.979 2.820 ( 0.770 -7.743 -1.767) 7.979 2.871 ( -1.329 0.880 -1.041) 1.904 2.871 ( 1.329 0.880 -1.041) 1.904 2.908 ( -0.830 -1.676 -0.835) 2.048 2.908 ( 0.830 -1.676 -0.835) 2.048 3.335 ( -0.627 0.023 -0.786) 1.005 3.335 ( 0.627 0.023 -0.786) 1.005 3.346 ( -0.767 -1.135 -0.785) 1.579 3.346 ( 0.767 -1.135 -0.785) 1.579 3.589 ( -2.456 38.615 0.913) 38.704 3.589 ( 2.456 38.615 0.913) 38.704 3.783 ( -0.994 2.015 1.540) 2.724 3.783 ( 0.994 2.015 1.540) 2.724 3.963 ( -1.255 17.796 0.036) 17.840 3.963 ( 1.255 17.796 0.036) 17.840 4.081 ( -0.584 10.294 -0.060) 10.310 4.081 ( 0.584 10.294 -0.060) 10.310 4.109 ( -0.423 31.640 0.272) 31.644 4.109 ( 0.423 31.640 0.272) 31.644 4.130 ( -0.305 6.250 0.034) 6.258 4.130 ( 0.305 6.250 0.034) 6.258 4.823 ( -1.044 -31.849 2.000) 31.928 4.823 ( 1.044 -31.849 2.000) 31.928 4.885 ( -0.510 -24.758 0.729) 24.774 4.885 ( 0.510 -24.758 0.729) 24.774 5.018 ( -0.649 3.373 2.165) 4.060 5.018 ( 0.649 3.373 2.165) 4.060 5.191 ( -0.422 7.781 -0.833) 7.837 5.191 ( 0.422 7.781 -0.833) 7.837 5.350 ( -0.311 31.914 -0.553) 31.920 5.350 ( 0.311 31.914 -0.553) 31.920 5.486 ( -0.778 1.741 -1.646) 2.519 5.486 ( 0.778 1.741 -1.646) 2.519 5.560 ( -0.636 6.676 0.210) 6.710 5.560 ( 0.636 6.676 0.210) 6.710 5.688 ( -1.013 -1.150 -2.106) 2.605 5.688 ( 1.013 -1.150 -2.106) 2.605 6.095 ( -0.699 -6.270 0.022) 6.309 6.095 ( 0.699 -6.270 0.022) 6.309 6.372 ( -0.333 -21.885 -0.538) 21.894 6.372 ( 0.333 -21.885 -0.538) 21.894 6.522 ( -1.575 -14.702 0.324) 14.790 6.522 ( 1.575 -14.702 0.324) 14.790 6.549 ( -1.646 -17.223 0.295) 17.304 6.549 ( 1.646 -17.223 0.295) 17.304 7.409 ( -1.834 -1.150 0.245) 2.178 7.409 ( 1.834 -1.150 0.245) 2.178 7.434 ( -2.360 -3.464 -0.139) 4.194 7.434 ( 2.360 -3.464 -0.139) 4.194 7.610 ( -1.205 -0.179 -0.779) 1.447 7.610 ( 1.205 -0.179 -0.779) 1.447 7.635 ( -0.888 -2.233 -0.410) 2.438 7.635 ( 0.888 -2.233 -0.410) 2.438 7.710 ( -1.201 1.330 0.090) 1.794 7.710 ( 1.201 1.330 0.090) 1.794 7.759 ( -1.557 -2.964 0.475) 3.382 7.759 ( 1.557 -2.964 0.475) 3.382 7.867 ( -1.737 2.370 0.618) 3.002 7.867 ( 1.737 2.370 0.618) 3.002 7.888 ( -1.679 0.520 0.234) 1.774 7.888 ( 1.679 0.520 0.234) 1.774 7.959 ( -2.844 0.937 1.089) 3.187 7.959 ( 2.844 0.937 1.089) 3.187 7.983 ( -2.610 -1.370 0.755) 3.043 7.983 ( 2.610 -1.370 0.755) 3.043 8.546 ( -1.292 0.120 -0.409) 1.361 8.546 ( 1.292 0.120 -0.409) 1.361 8.562 ( -1.336 -1.441 -0.507) 2.029 8.562 ( 1.336 -1.441 -0.507) 2.029 8.917 ( -0.274 2.861 -0.106) 2.876 8.917 ( 0.274 2.861 -0.106) 2.876 8.929 ( -0.170 1.643 0.186) 1.663 8.929 ( 0.170 1.643 0.186) 1.663 9.243 ( -1.242 -0.264 0.657) 1.430 9.243 ( 1.242 -0.264 0.657) 1.430 9.290 ( -1.340 -4.488 -0.187) 4.688 9.290 ( 1.340 -4.488 -0.187) 4.688 9.542 ( -0.128 1.117 -0.229) 1.147 9.542 ( 0.128 1.117 -0.229) 1.147 9.592 ( -0.397 -3.444 -0.555) 3.511 9.592 ( 0.397 -3.444 -0.555) 3.511 10.600 ( -0.061 2.588 -0.013) 2.589 10.600 ( 0.061 2.588 -0.013) 2.589 10.607 ( -0.016 1.999 -0.134) 2.003 10.607 ( 0.016 1.999 -0.134) 2.003 10.673 ( -0.105 4.031 -0.819) 4.115 10.673 ( 0.105 4.031 -0.819) 4.115 10.775 ( -0.045 -5.060 -0.479) 5.082 10.775 ( 0.045 -5.060 -0.479) 5.082 10.952 ( -0.408 4.187 0.590) 4.248 10.952 ( 0.408 4.187 0.590) 4.248 11.040 ( -0.306 -4.094 0.347) 4.120 11.040 ( 0.306 -4.094 0.347) 4.120 11.423 ( -0.104 4.384 0.118) 4.386 11.423 ( 0.104 4.384 0.118) 4.386 11.461 ( -0.088 1.122 0.038) 1.126 11.461 ( 0.088 1.122 0.038) 1.126 11.644 ( -0.029 2.203 -0.088) 2.205 11.644 ( 0.029 2.203 -0.088) 2.205 11.655 ( -0.191 1.800 0.075) 1.812 11.655 ( 0.191 1.800 0.075) 1.812 11.772 ( -0.372 8.202 0.157) 8.212 11.772 ( 0.372 8.202 0.157) 8.212 11.828 ( -0.035 8.646 -0.617) 8.668 11.828 ( 0.035 8.646 -0.617) 8.668 11.929 ( -0.029 -5.587 -0.029) 5.587 11.929 ( 0.029 -5.587 -0.029) 5.587 12.001 ( -0.121 -6.921 -0.056) 6.922 12.001 ( 0.121 -6.921 -0.056) 6.922 12.139 ( -0.049 -1.497 -0.080) 1.500 12.139 ( 0.049 -1.497 -0.080) 1.500 12.146 ( -0.365 -2.181 -0.065) 2.212 12.146 ( 0.365 -2.181 -0.065) 2.212 12.197 ( -0.312 -2.123 0.073) 2.147 12.197 ( 0.312 -2.123 0.073) 2.147 12.205 ( -0.190 -2.138 0.035) 2.147 12.205 ( 0.190 -2.138 0.035) 2.147 12.402 ( -0.198 1.332 0.502) 1.437 12.402 ( 0.198 1.332 0.502) 1.437 12.433 ( -0.258 -1.637 0.393) 1.703 12.433 ( 0.258 -1.637 0.393) 1.703 12.513 ( -0.128 0.994 -0.567) 1.152 12.513 ( 0.128 0.994 -0.567) 1.152 12.530 ( -0.075 -0.273 -0.086) 0.295 12.530 ( 0.075 -0.273 -0.086) 0.295 12.679 ( -0.676 1.510 0.057) 1.656 12.679 ( 0.676 1.510 0.057) 1.656 12.728 ( -0.325 -2.842 0.280) 2.874 12.728 ( 0.325 -2.842 0.280) 2.874 12.839 ( -0.618 9.144 0.421) 9.175 12.839 ( 0.618 9.144 0.421) 9.175 12.885 ( -0.448 10.275 -0.283) 10.289 12.885 ( 0.448 10.275 -0.283) 10.289 12.911 ( -0.033 3.463 0.567) 3.509 12.911 ( 0.033 3.463 0.567) 3.509 12.917 ( -0.262 3.487 0.578) 3.544 12.917 ( 0.262 3.487 0.578) 3.544 12.950 ( -0.273 2.173 0.576) 2.264 12.950 ( 0.273 2.173 0.576) 2.264 13.010 ( -0.385 -0.065 0.143) 0.415 13.010 ( 0.385 -0.065 0.143) 0.415 13.028 ( -0.588 1.445 -0.891) 1.796 13.028 ( 0.588 1.445 -0.891) 1.796 13.058 ( -0.421 -0.443 0.261) 0.664 13.058 ( 0.421 -0.443 0.261) 0.664 13.125 ( -0.508 -0.663 0.577) 1.015 13.125 ( 0.508 -0.663 0.577) 1.015 13.200 ( -0.187 -2.617 -1.033) 2.820 13.200 ( 0.187 -2.617 -1.033) 2.820 13.233 ( -0.262 -9.367 0.104) 9.372 13.233 ( 0.262 -9.367 0.104) 9.372 13.276 ( -0.129 -16.610 -0.523) 16.619 13.276 ( 0.129 -16.610 -0.523) 16.619 13.420 ( -0.134 -13.722 0.036) 13.722 13.420 ( 0.134 -13.722 0.036) 13.722 13.497 ( -0.107 -16.026 -0.483) 16.034 13.497 ( 0.107 -16.026 -0.483) 16.034 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 0.000 0.000 10.728) 10.728 0.682 ( 0.000 0.000 -6.165) 6.165 0.717 ( 0.000 0.000 15.347) 15.347 0.907 ( 0.000 0.000 2.567) 2.567 0.989 ( 0.000 0.000 1.864) 1.864 1.001 ( 0.000 0.000 -3.070) 3.070 1.031 ( 0.000 0.000 -2.541) 2.541 1.040 ( 0.000 0.000 -0.647) 0.647 1.047 ( 0.000 0.000 -2.134) 2.134 1.072 ( 0.000 0.000 -6.425) 6.425 1.276 ( 0.000 0.000 0.269) 0.269 1.292 ( 0.000 0.000 5.326) 5.326 1.338 ( 0.000 0.000 3.752) 3.752 1.438 ( 0.000 0.000 4.552) 4.552 1.487 ( 0.000 0.000 3.723) 3.723 1.507 ( 0.000 0.000 -1.983) 1.983 1.527 ( 0.000 0.000 -0.932) 0.932 1.545 ( 0.000 0.000 -8.502) 8.502 1.624 ( 0.000 0.000 0.654) 0.654 1.630 ( 0.000 0.000 -0.077) 0.077 1.832 ( 0.000 0.000 1.193) 1.193 1.864 ( 0.000 0.000 -1.144) 1.144 1.923 ( 0.000 0.000 4.372) 4.372 1.933 ( 0.000 0.000 2.360) 2.360 1.948 ( 0.000 0.000 0.604) 0.604 2.023 ( 0.000 0.000 -5.362) 5.362 2.228 ( 0.000 0.000 7.176) 7.176 2.290 ( 0.000 0.000 1.106) 1.106 2.334 ( 0.000 0.000 -3.027) 3.027 2.365 ( 0.000 0.000 -5.522) 5.522 2.580 ( 0.000 0.000 -3.120) 3.120 2.585 ( 0.000 0.000 -3.276) 3.276 2.629 ( 0.000 0.000 0.873) 0.873 2.633 ( 0.000 0.000 0.208) 0.208 2.757 ( 0.000 0.000 0.358) 0.358 2.765 ( 0.000 0.000 -0.767) 0.767 2.809 ( 0.000 0.000 0.570) 0.570 2.824 ( 0.000 0.000 -0.946) 0.946 2.913 ( 0.000 0.000 4.121) 4.121 2.921 ( 0.000 0.000 -0.369) 0.369 2.927 ( 0.000 0.000 -1.018) 1.018 2.952 ( 0.000 0.000 1.049) 1.049 3.089 ( 0.000 0.000 -3.428) 3.428 3.091 ( 0.000 0.000 -4.428) 4.428 3.571 ( 0.000 0.000 0.929) 0.929 3.580 ( 0.000 0.000 -0.063) 0.063 3.616 ( 0.000 0.000 1.018) 1.018 3.621 ( 0.000 0.000 0.387) 0.387 3.626 ( 0.000 0.000 1.222) 1.222 3.637 ( 0.000 0.000 0.270) 0.270 3.802 ( 0.000 0.000 0.427) 0.427 3.822 ( 0.000 0.000 -1.493) 1.493 3.890 ( 0.000 0.000 3.293) 3.293 3.923 ( 0.000 0.000 1.032) 1.032 4.014 ( 0.000 0.000 -2.791) 2.791 4.021 ( 0.000 0.000 -2.414) 2.414 4.286 ( 0.000 0.000 0.669) 0.669 4.292 ( 0.000 0.000 0.021) 0.021 4.569 ( 0.000 0.000 1.185) 1.185 4.587 ( 0.000 0.000 1.041) 1.041 4.630 ( 0.000 0.000 2.611) 2.611 4.636 ( 0.000 0.000 0.602) 0.602 4.641 ( 0.000 0.000 0.102) 0.102 4.737 ( 0.000 0.000 -6.548) 6.548 5.420 ( 0.000 0.000 1.250) 1.250 5.444 ( 0.000 0.000 -1.154) 1.154 5.745 ( 0.000 0.000 1.849) 1.849 5.764 ( 0.000 0.000 -0.088) 0.088 5.909 ( 0.000 0.000 1.467) 1.467 5.926 ( 0.000 0.000 -0.215) 0.215 6.017 ( 0.000 0.000 0.007) 0.007 6.027 ( 0.000 0.000 -1.202) 1.202 6.128 ( 0.000 0.000 0.808) 0.808 6.134 ( 0.000 0.000 -0.174) 0.174 6.676 ( 0.000 0.000 2.636) 2.636 6.738 ( 0.000 0.000 -3.561) 3.561 7.030 ( 0.000 0.000 1.059) 1.059 7.051 ( 0.000 0.000 -1.095) 1.095 7.183 ( 0.000 0.000 0.929) 0.929 7.203 ( 0.000 0.000 -1.058) 1.058 7.512 ( 0.000 0.000 0.730) 0.730 7.520 ( 0.000 0.000 -1.216) 1.216 7.523 ( 0.000 0.000 -1.494) 1.494 7.523 ( 0.000 0.000 -0.328) 0.328 7.641 ( 0.000 0.000 0.497) 0.497 7.655 ( 0.000 0.000 -1.034) 1.034 7.688 ( 0.000 0.000 2.995) 2.995 7.738 ( 0.000 0.000 1.513) 1.513 7.746 ( 0.000 0.000 -2.818) 2.818 7.755 ( 0.000 0.000 0.827) 0.827 7.766 ( 0.000 0.000 -1.463) 1.463 7.773 ( 0.000 0.000 -1.009) 1.009 7.788 ( 0.000 0.000 0.364) 0.364 7.791 ( 0.000 0.000 0.006) 0.006 7.885 ( 0.000 0.000 1.917) 1.917 7.919 ( 0.000 0.000 -1.595) 1.595 7.941 ( 0.000 0.000 2.413) 2.413 7.962 ( 0.000 0.000 0.331) 0.331 8.065 ( 0.000 0.000 0.653) 0.653 8.065 ( 0.000 0.000 0.680) 0.680 8.524 ( 0.000 0.000 0.022) 0.022 8.532 ( 0.000 0.000 -0.779) 0.779 8.637 ( 0.000 0.000 0.795) 0.795 8.654 ( 0.000 0.000 -0.916) 0.916 8.801 ( 0.000 0.000 0.649) 0.649 8.805 ( 0.000 0.000 0.147) 0.147 8.859 ( 0.000 0.000 0.133) 0.133 8.867 ( 0.000 0.000 -0.709) 0.709 9.304 ( 0.000 0.000 1.209) 1.209 9.328 ( 0.000 0.000 -1.204) 1.204 9.369 ( 0.000 0.000 1.791) 1.791 9.397 ( 0.000 0.000 -0.927) 0.927 9.606 ( 0.000 0.000 -0.531) 0.531 9.606 ( 0.000 0.000 -0.439) 0.439 9.650 ( 0.000 0.000 1.011) 1.011 9.671 ( 0.000 0.000 -1.052) 1.052 10.506 ( 0.000 0.000 0.177) 0.177 10.510 ( 0.000 0.000 -0.178) 0.178 10.532 ( 0.000 0.000 -0.398) 0.398 10.539 ( 0.000 0.000 -1.083) 1.083 10.552 ( 0.000 0.000 0.405) 0.405 10.561 ( 0.000 0.000 -0.419) 0.419 10.830 ( 0.000 0.000 0.832) 0.832 10.837 ( 0.000 0.000 0.128) 0.128 10.912 ( 0.000 0.000 -0.034) 0.034 10.913 ( 0.000 0.000 -0.140) 0.140 11.127 ( 0.000 0.000 0.090) 0.090 11.128 ( 0.000 0.000 0.002) 0.002 11.397 ( 0.000 0.000 -0.300) 0.300 11.397 ( 0.000 0.000 -0.319) 0.319 11.426 ( 0.000 0.000 0.346) 0.346 11.434 ( 0.000 0.000 -0.443) 0.443 11.449 ( 0.000 0.000 0.359) 0.359 11.454 ( 0.000 0.000 -0.138) 0.138 11.461 ( 0.000 0.000 0.525) 0.525 11.465 ( 0.000 0.000 0.157) 0.157 11.610 ( 0.000 0.000 0.310) 0.310 11.616 ( 0.000 0.000 -0.329) 0.329 11.646 ( 0.000 0.000 0.141) 0.141 11.650 ( 0.000 0.000 -0.260) 0.260 12.004 ( 0.000 0.000 -0.282) 0.282 12.005 ( 0.000 0.000 -0.394) 0.394 12.126 ( 0.000 0.000 0.782) 0.782 12.135 ( 0.000 0.000 -0.090) 0.090 12.152 ( 0.000 0.000 0.440) 0.440 12.164 ( 0.000 0.000 -0.837) 0.837 12.211 ( 0.000 0.000 0.124) 0.124 12.213 ( 0.000 0.000 -0.068) 0.068 12.298 ( 0.000 0.000 0.415) 0.415 12.308 ( 0.000 0.000 -0.616) 0.616 12.362 ( 0.000 0.000 0.812) 0.812 12.378 ( 0.000 0.000 -0.747) 0.747 12.394 ( 0.000 0.000 0.192) 0.192 12.396 ( 0.000 0.000 -0.037) 0.037 12.450 ( 0.000 0.000 0.395) 0.395 12.451 ( 0.000 0.000 -0.166) 0.166 12.453 ( 0.000 0.000 -0.346) 0.346 12.457 ( 0.000 0.000 -0.247) 0.247 12.507 ( 0.000 0.000 0.405) 0.405 12.509 ( 0.000 0.000 0.161) 0.161 12.616 ( 0.000 0.000 1.425) 1.425 12.646 ( 0.000 0.000 -1.714) 1.714 12.705 ( 0.000 0.000 1.169) 1.169 12.728 ( 0.000 0.000 -1.130) 1.130 12.740 ( 0.000 0.000 1.973) 1.973 12.746 ( 0.000 0.000 1.738) 1.738 12.760 ( 0.000 0.000 0.469) 0.469 12.779 ( 0.000 0.000 -1.865) 1.865 12.815 ( 0.000 0.000 0.363) 0.363 12.819 ( 0.000 0.000 -0.064) 0.064 12.873 ( 0.000 0.000 2.032) 2.032 12.888 ( 0.000 0.000 -0.275) 0.275 12.907 ( 0.000 0.000 -1.939) 1.939 12.914 ( 0.000 0.000 -1.835) 1.835 12.997 ( 0.000 0.000 0.437) 0.437 12.998 ( 0.000 0.000 0.520) 0.520 13.030 ( 0.000 0.000 1.689) 1.689 13.046 ( 0.000 0.000 0.053) 0.053 13.075 ( 0.000 0.000 -0.134) 0.134 13.084 ( 0.000 0.000 -1.293) 1.293 13.159 ( 0.000 0.000 1.197) 1.197 13.165 ( 0.000 0.000 0.431) 0.431 13.213 ( 0.000 0.000 -0.790) 0.790 13.226 ( 0.000 0.000 -1.863) 1.863 13.628 ( 0.000 0.000 0.250) 0.250 13.629 ( 0.000 0.000 0.152) 0.152 13.800 ( 0.000 0.000 -0.037) 0.037 13.802 ( 0.000 0.000 -0.299) 0.299 13.913 ( 0.000 0.000 0.473) 0.473 13.922 ( 0.000 0.000 -0.374) 0.374 13.968 ( 0.000 0.000 0.105) 0.105 13.974 ( 0.000 0.000 -0.446) 0.446 ======================= Grid point 51 (20/27) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 2.600 0.000 7.695) 8.122 0.661 ( -2.033 0.000 -3.966) 4.456 0.701 ( 1.559 0.000 12.725) 12.820 0.893 ( -2.068 0.000 -5.804) 6.162 0.978 ( -1.564 0.000 -2.075) 2.598 0.986 ( -3.514 0.000 -2.446) 4.282 0.995 ( 0.596 0.000 0.932) 1.106 1.025 ( -0.608 0.000 -2.090) 2.176 1.129 ( 6.391 0.000 1.915) 6.671 1.151 ( 3.922 0.000 -2.111) 4.455 1.241 ( -1.356 0.000 3.728) 3.967 1.318 ( -0.120 0.000 -3.297) 3.299 1.336 ( 1.330 0.000 7.697) 7.811 1.460 ( 1.891 0.000 3.557) 4.029 1.477 ( -2.415 0.000 -2.940) 3.805 1.499 ( 1.107 0.000 3.186) 3.372 1.529 ( 0.116 0.000 -0.349) 0.368 1.550 ( -0.377 0.000 -5.404) 5.417 1.615 ( -0.659 0.000 0.602) 0.893 1.623 ( -0.694 0.000 -0.247) 0.737 1.839 ( 0.641 0.000 1.084) 1.259 1.854 ( -3.466 0.000 3.210) 4.724 1.862 ( -0.245 0.000 -0.609) 0.656 1.881 ( -3.718 0.000 0.509) 3.752 1.997 ( 1.924 0.000 1.205) 2.270 2.028 ( 0.001 0.000 -2.176) 2.176 2.241 ( 1.325 0.000 4.832) 5.010 2.299 ( -0.861 0.000 1.446) 1.683 2.353 ( 3.601 0.000 -2.399) 4.327 2.403 ( 2.249 0.000 -4.524) 5.052 2.580 ( 0.011 0.000 -3.148) 3.148 2.584 ( -0.103 0.000 -3.327) 3.329 2.609 ( -1.374 0.000 1.344) 1.922 2.621 ( -1.203 0.000 -0.100) 1.207 2.758 ( 0.789 0.000 2.006) 2.155 2.794 ( 1.774 0.000 -1.567) 2.367 2.809 ( 0.054 0.000 0.325) 0.329 2.820 ( -0.375 0.000 -0.751) 0.840 2.884 ( -1.994 0.000 4.399) 4.830 2.921 ( 0.017 0.000 -0.417) 0.418 2.926 ( -0.147 0.000 -0.911) 0.923 2.938 ( -1.726 0.000 -0.425) 1.778 3.090 ( 0.139 0.000 -3.371) 3.374 3.092 ( 0.078 0.000 -4.040) 4.040 3.572 ( 0.151 0.000 1.064) 1.074 3.581 ( 0.005 0.000 0.069) 0.069 3.618 ( 0.208 0.000 0.917) 0.940 3.622 ( 0.085 0.000 0.393) 0.403 3.625 ( -0.038 0.000 1.018) 1.019 3.634 ( -0.290 0.000 0.136) 0.320 3.809 ( 0.663 0.000 0.209) 0.695 3.825 ( 0.130 0.000 -1.248) 1.255 3.895 ( 0.479 0.000 3.062) 3.100 3.919 ( -0.430 0.000 1.476) 1.537 4.017 ( 0.214 0.000 -2.791) 2.799 4.022 ( 0.048 0.000 -2.594) 2.594 4.289 ( 0.232 0.000 0.588) 0.632 4.293 ( 0.065 0.000 0.132) 0.147 4.562 ( -0.011 0.000 3.286) 3.286 4.598 ( -0.583 0.000 3.687) 3.733 4.632 ( 1.347 0.000 -2.332) 2.693 4.635 ( -0.063 0.000 0.505) 0.509 4.638 ( -0.202 0.000 0.145) 0.249 4.718 ( -1.782 0.000 -6.371) 6.616 5.424 ( 0.384 0.000 0.934) 1.010 5.441 ( -0.291 0.000 -0.767) 0.820 5.747 ( 0.191 0.000 1.539) 1.550 5.760 ( -0.336 0.000 0.166) 0.375 5.912 ( 0.296 0.000 1.338) 1.370 5.924 ( -0.172 0.000 0.140) 0.222 6.013 ( -0.156 0.000 -0.363) 0.395 6.025 ( -0.360 0.000 -1.657) 1.695 6.129 ( 0.405 0.000 1.278) 1.340 6.141 ( 0.306 0.000 0.034) 0.308 6.681 ( 0.571 0.000 1.674) 1.769 6.725 ( -1.173 0.000 -2.699) 2.943 7.033 ( 0.278 0.000 0.758) 0.808 7.048 ( -0.316 0.000 -0.778) 0.839 7.184 ( 0.154 0.000 0.619) 0.638 7.198 ( -0.406 0.000 -0.788) 0.887 7.521 ( 0.114 0.000 -1.109) 1.114 7.525 ( 0.062 0.000 -1.485) 1.487 7.528 ( 1.311 0.000 0.464) 1.391 7.536 ( 1.049 0.000 -0.312) 1.094 7.657 ( 1.455 0.000 0.650) 1.594 7.674 ( 1.693 0.000 -1.245) 2.101 7.693 ( 0.365 0.000 2.032) 2.065 7.728 ( -0.977 0.000 1.456) 1.754 7.732 ( -1.330 0.000 -1.858) 2.285 7.755 ( -1.146 0.000 -1.446) 1.845 7.759 ( 0.408 0.000 0.695) 0.806 7.773 ( 0.051 0.000 -0.691) 0.693 7.788 ( -0.158 0.000 0.183) 0.242 7.790 ( 0.049 0.000 -0.028) 0.056 7.900 ( 1.496 0.000 1.713) 2.274 7.930 ( 0.877 0.000 -1.336) 1.598 7.940 ( -0.021 0.000 2.117) 2.117 7.955 ( -0.588 0.000 0.625) 0.858 8.044 ( -1.658 0.000 1.039) 1.956 8.052 ( -1.404 0.000 0.216) 1.421 8.535 ( 1.111 0.000 0.283) 1.146 8.548 ( 1.289 0.000 -1.017) 1.642 8.620 ( -1.475 0.000 0.851) 1.703 8.638 ( -1.535 0.000 -0.998) 1.830 8.801 ( 0.044 0.000 0.605) 0.607 8.805 ( -0.084 0.000 0.251) 0.265 8.860 ( 0.098 0.000 -0.019) 0.100 8.866 ( -0.148 0.000 -0.612) 0.630 9.298 ( -0.247 0.000 1.197) 1.222 9.316 ( -0.971 0.000 -0.522) 1.102 9.386 ( 1.379 0.000 1.041) 1.728 9.408 ( 0.643 0.000 -1.149) 1.317 9.584 ( -0.854 0.000 0.789) 1.162 9.601 ( -1.101 0.000 -0.688) 1.299 9.663 ( 1.133 0.000 0.429) 1.212 9.680 ( 0.476 0.000 -1.103) 1.201 10.507 ( 0.094 0.000 0.139) 0.168 10.510 ( 0.000 0.000 -0.118) 0.118 10.533 ( 0.052 0.000 -0.492) 0.494 10.537 ( -0.140 0.000 -0.975) 0.985 10.553 ( 0.037 0.000 0.273) 0.276 10.558 ( -0.186 0.000 -0.320) 0.370 10.831 ( 0.092 0.000 0.719) 0.725 10.836 ( -0.103 0.000 0.222) 0.245 10.912 ( -0.005 0.000 -0.036) 0.037 10.913 ( -0.030 0.000 -0.129) 0.132 11.129 ( 0.137 0.000 0.068) 0.153 11.129 ( 0.112 0.000 0.006) 0.112 11.396 ( -0.004 0.000 -0.310) 0.310 11.397 ( 0.005 0.000 -0.370) 0.371 11.427 ( 0.094 0.000 0.231) 0.250 11.432 ( -0.132 0.000 -0.318) 0.344 11.450 ( 0.099 0.000 0.282) 0.299 11.454 ( -0.041 0.000 -0.062) 0.074 11.461 ( 0.014 0.000 0.483) 0.483 11.464 ( -0.080 0.000 0.185) 0.202 11.610 ( 0.051 0.000 0.207) 0.213 11.614 ( -0.127 0.000 -0.236) 0.268 11.648 ( 0.091 0.000 0.079) 0.121 11.650 ( -0.022 0.000 -0.199) 0.200 12.004 ( 0.072 0.000 -0.247) 0.257 12.006 ( 0.055 0.000 -0.374) 0.379 12.126 ( 0.077 0.000 0.640) 0.645 12.133 ( -0.162 0.000 0.003) 0.162 12.157 ( 0.476 0.000 0.326) 0.577 12.167 ( 0.191 0.000 -0.690) 0.715 12.207 ( -0.332 0.000 0.177) 0.376 12.210 ( -0.316 0.000 -0.133) 0.343 12.299 ( 0.073 0.000 0.211) 0.223 12.306 ( -0.223 0.000 -0.513) 0.559 12.365 ( 0.266 0.000 0.594) 0.651 12.376 ( -0.174 0.000 -0.513) 0.542 12.395 ( 0.057 0.000 0.172) 0.182 12.396 ( -0.002 0.000 0.001) 0.002 12.451 ( 0.086 0.000 0.293) 0.306 12.452 ( 0.036 0.000 -0.184) 0.188 12.453 ( -0.004 0.000 -0.351) 0.351 12.456 ( -0.093 0.000 -0.165) 0.190 12.507 ( 0.045 0.000 0.381) 0.383 12.509 ( -0.024 0.000 0.207) 0.208 12.622 ( 0.570 0.000 1.104) 1.242 12.644 ( -0.271 0.000 -1.120) 1.153 12.710 ( 0.476 0.000 0.982) 1.091 12.727 ( -0.180 0.000 -0.463) 0.496 12.745 ( 0.540 0.000 1.483) 1.578 12.747 ( 0.150 0.000 1.228) 1.237 12.757 ( -0.248 0.000 0.535) 0.590 12.774 ( -0.537 0.000 -1.194) 1.309 12.816 ( 0.028 0.000 0.446) 0.447 12.818 ( -0.061 0.000 0.208) 0.217 12.870 ( -0.045 0.000 1.215) 1.216 12.889 ( 0.166 0.000 -0.659) 0.680 12.899 ( -1.213 0.000 -1.393) 1.847 12.903 ( -0.370 0.000 -1.826) 1.863 13.004 ( 0.720 0.000 1.086) 1.303 13.014 ( 1.068 0.000 0.155) 1.079 13.027 ( -0.124 0.000 1.600) 1.604 13.053 ( 0.581 0.000 -0.547) 0.797 13.066 ( -0.790 0.000 0.138) 0.802 13.080 ( -0.373 0.000 -1.161) 1.220 13.159 ( 0.077 0.000 1.059) 1.062 13.164 ( -0.108 0.000 0.487) 0.499 13.214 ( 0.099 0.000 -0.944) 0.949 13.223 ( -0.250 0.000 -1.716) 1.734 13.628 ( 0.071 0.000 0.239) 0.250 13.629 ( 0.038 0.000 0.182) 0.186 13.800 ( -0.009 0.000 -0.089) 0.090 13.802 ( -0.071 0.000 -0.306) 0.314 13.914 ( 0.104 0.000 0.411) 0.424 13.920 ( -0.147 0.000 -0.151) 0.211 13.967 ( 0.010 0.000 0.002) 0.010 13.972 ( -0.147 0.000 -0.405) 0.431 ======================= Grid point 52 (21/27) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( -3.194 0.000 1.466) 3.514 0.607 ( 3.194 0.000 1.466) 3.514 0.802 ( -6.994 0.000 3.105) 7.652 0.802 ( 6.994 0.000 3.105) 7.652 0.951 ( -0.992 0.000 -4.318) 4.430 0.951 ( 0.992 0.000 -4.318) 4.430 1.010 ( -0.832 0.000 -0.803) 1.156 1.010 ( 0.832 0.000 -0.803) 1.156 1.190 ( -0.697 0.000 -0.327) 0.769 1.190 ( 0.697 0.000 -0.327) 0.769 1.273 ( -3.809 0.000 4.605) 5.977 1.273 ( 3.809 0.000 4.605) 5.977 1.405 ( -4.364 0.000 -2.501) 5.030 1.405 ( 4.364 0.000 -2.501) 5.030 1.515 ( -2.903 0.000 0.424) 2.934 1.515 ( 2.903 0.000 0.424) 2.934 1.522 ( -0.964 0.000 1.580) 1.851 1.522 ( 0.964 0.000 1.580) 1.851 1.610 ( -0.347 0.000 -0.063) 0.353 1.610 ( 0.347 0.000 -0.063) 0.353 1.827 ( -1.042 0.000 1.275) 1.647 1.827 ( 1.042 0.000 1.275) 1.647 1.853 ( -0.663 0.000 0.443) 0.798 1.853 ( 0.663 0.000 0.443) 0.798 2.021 ( -0.695 0.000 0.080) 0.700 2.021 ( 0.695 0.000 0.080) 0.700 2.273 ( -1.607 0.000 2.658) 3.106 2.273 ( 1.607 0.000 2.658) 3.106 2.416 ( -1.536 0.000 -2.838) 3.227 2.416 ( 1.536 0.000 -2.838) 3.227 2.581 ( -0.117 0.000 -3.278) 3.280 2.581 ( 0.117 0.000 -3.278) 3.280 2.598 ( -0.615 0.000 0.533) 0.814 2.598 ( 0.615 0.000 0.533) 0.814 2.789 ( -2.004 0.000 2.722) 3.380 2.789 ( 2.004 0.000 2.722) 3.380 2.813 ( -0.307 0.000 -0.240) 0.390 2.813 ( 0.307 0.000 -0.240) 0.390 2.890 ( -2.505 0.000 -0.673) 2.593 2.890 ( 2.505 0.000 -0.673) 2.593 2.923 ( -0.146 0.000 -0.634) 0.650 2.923 ( 0.146 0.000 -0.634) 0.650 3.093 ( -0.065 0.000 -3.475) 3.476 3.093 ( 0.065 0.000 -3.475) 3.476 3.577 ( -0.307 0.000 0.791) 0.849 3.577 ( 0.307 0.000 0.791) 0.849 3.622 ( -0.124 0.000 0.629) 0.641 3.622 ( 0.124 0.000 0.629) 0.641 3.628 ( -0.290 0.000 0.317) 0.430 3.628 ( 0.290 0.000 0.317) 0.430 3.822 ( -0.454 0.000 -0.517) 0.688 3.822 ( 0.454 0.000 -0.517) 0.688 3.907 ( -0.661 0.000 2.370) 2.460 3.907 ( 0.661 0.000 2.370) 2.460 4.021 ( -0.174 0.000 -2.777) 2.782 4.021 ( 0.174 0.000 -2.777) 2.782 4.293 ( -0.116 0.000 0.376) 0.394 4.293 ( 0.116 0.000 0.376) 0.394 4.574 ( -1.177 0.000 4.520) 4.671 4.574 ( 1.177 0.000 4.520) 4.671 4.635 ( -0.106 0.000 0.296) 0.315 4.635 ( 0.106 0.000 0.296) 0.315 4.674 ( -2.439 0.000 -5.413) 5.937 4.674 ( 2.439 0.000 -5.413) 5.937 5.433 ( -0.479 0.000 0.119) 0.494 5.433 ( 0.479 0.000 0.119) 0.494 5.753 ( -0.377 0.000 0.824) 0.906 5.753 ( 0.377 0.000 0.824) 0.906 5.919 ( -0.372 0.000 0.856) 0.934 5.919 ( 0.372 0.000 0.856) 0.934 6.015 ( -0.400 0.000 -1.350) 1.408 6.015 ( 0.400 0.000 -1.350) 1.408 6.140 ( -0.433 0.000 0.926) 1.023 6.140 ( 0.433 0.000 0.926) 1.023 6.699 ( -1.240 0.000 -0.570) 1.365 6.699 ( 1.240 0.000 -0.570) 1.365 7.040 ( -0.434 0.000 0.002) 0.434 7.040 ( 0.434 0.000 0.002) 0.434 7.190 ( -0.400 0.000 -0.107) 0.414 7.190 ( 0.400 0.000 -0.107) 0.414 7.524 ( -0.129 0.000 -1.245) 1.252 7.524 ( 0.129 0.000 -1.245) 1.252 7.547 ( -0.270 0.000 0.007) 0.270 7.547 ( 0.270 0.000 0.007) 0.270 7.689 ( -1.334 0.000 0.491) 1.421 7.689 ( 1.334 0.000 0.491) 1.421 7.705 ( -1.055 0.000 -0.091) 1.059 7.705 ( 1.055 0.000 -0.091) 1.059 7.724 ( -1.617 0.000 -0.827) 1.816 7.724 ( 1.617 0.000 -0.827) 1.816 7.770 ( -0.476 0.000 0.194) 0.514 7.770 ( 0.476 0.000 0.194) 0.514 7.788 ( -0.150 0.000 0.009) 0.150 7.788 ( 0.150 0.000 0.009) 0.150 7.933 ( -1.150 0.000 0.434) 1.229 7.933 ( 1.150 0.000 0.434) 1.229 7.944 ( -0.418 0.000 1.369) 1.432 7.944 ( 0.418 0.000 1.369) 1.432 8.026 ( -0.518 0.000 0.389) 0.648 8.026 ( 0.518 0.000 0.389) 0.648 8.560 ( -0.857 0.000 -0.053) 0.859 8.560 ( 0.857 0.000 -0.053) 0.859 8.606 ( -1.006 0.000 -0.378) 1.074 8.606 ( 1.006 0.000 -0.378) 1.074 8.803 ( -0.094 0.000 0.458) 0.468 8.803 ( 0.094 0.000 0.458) 0.468 8.862 ( -0.175 0.000 -0.343) 0.386 8.862 ( 0.175 0.000 -0.343) 0.386 9.300 ( -0.482 0.000 0.570) 0.747 9.300 ( 0.482 0.000 0.570) 0.747 9.409 ( -0.698 0.000 -0.453) 0.832 9.409 ( 0.698 0.000 -0.453) 0.832 9.581 ( -0.581 0.000 0.532) 0.788 9.581 ( 0.581 0.000 0.532) 0.788 9.681 ( -0.482 0.000 -0.603) 0.772 9.681 ( 0.482 0.000 -0.603) 0.772 10.509 ( -0.076 0.000 0.026) 0.080 10.509 ( 0.076 0.000 0.026) 0.080 10.535 ( -0.136 0.000 -0.727) 0.739 10.535 ( 0.136 0.000 -0.727) 0.739 10.555 ( -0.169 0.000 -0.042) 0.175 10.555 ( 0.169 0.000 -0.042) 0.175 10.834 ( -0.137 0.000 0.462) 0.482 10.834 ( 0.137 0.000 0.462) 0.482 10.912 ( -0.026 0.000 -0.079) 0.083 10.912 ( 0.026 0.000 -0.079) 0.083 11.131 ( -0.017 0.000 0.029) 0.034 11.131 ( 0.017 0.000 0.029) 0.034 11.397 ( -0.022 0.000 -0.360) 0.361 11.397 ( 0.022 0.000 -0.360) 0.361 11.429 ( -0.154 0.000 -0.041) 0.160 11.429 ( 0.154 0.000 -0.041) 0.160 11.452 ( -0.095 0.000 0.112) 0.147 11.452 ( 0.095 0.000 0.112) 0.147 11.462 ( -0.090 0.000 0.325) 0.337 11.462 ( 0.090 0.000 0.325) 0.337 11.612 ( -0.120 0.000 -0.021) 0.121 11.612 ( 0.120 0.000 -0.021) 0.121 11.649 ( -0.077 0.000 -0.059) 0.097 11.649 ( 0.077 0.000 -0.059) 0.097 12.006 ( -0.045 0.000 -0.271) 0.275 12.006 ( 0.045 0.000 -0.271) 0.275 12.129 ( -0.189 0.000 0.293) 0.349 12.129 ( 0.189 0.000 0.293) 0.349 12.167 ( -0.326 0.000 -0.126) 0.350 12.167 ( 0.326 0.000 -0.126) 0.350 12.204 ( -0.141 0.000 -0.023) 0.143 12.204 ( 0.141 0.000 -0.023) 0.143 12.301 ( -0.205 0.000 -0.201) 0.287 12.301 ( 0.205 0.000 -0.201) 0.287 12.371 ( -0.317 0.000 0.050) 0.321 12.371 ( 0.317 0.000 0.050) 0.321 12.396 ( -0.053 0.000 0.097) 0.110 12.396 ( 0.053 0.000 0.097) 0.110 12.453 ( -0.055 0.000 -0.274) 0.280 12.453 ( 0.055 0.000 -0.274) 0.280 12.454 ( -0.132 0.000 0.053) 0.142 12.454 ( 0.132 0.000 0.053) 0.142 12.508 ( -0.050 0.000 0.303) 0.308 12.508 ( 0.050 0.000 0.303) 0.308 12.635 ( -0.635 0.000 0.139) 0.650 12.635 ( 0.635 0.000 0.139) 0.650 12.720 ( -0.473 0.000 0.475) 0.670 12.720 ( 0.473 0.000 0.475) 0.670 12.752 ( -0.283 0.000 0.677) 0.734 12.752 ( 0.283 0.000 0.677) 0.734 12.759 ( -0.848 0.000 0.254) 0.886 12.759 ( 0.848 0.000 0.254) 0.886 12.817 ( -0.071 0.000 0.502) 0.507 12.817 ( 0.071 0.000 0.502) 0.507 12.877 ( -0.820 0.000 -0.320) 0.880 12.877 ( 0.820 0.000 -0.320) 0.880 12.895 ( -0.413 0.000 -1.384) 1.444 12.895 ( 0.413 0.000 -1.384) 1.444 13.017 ( -0.489 0.000 1.387) 1.471 13.017 ( 0.489 0.000 1.387) 1.471 13.043 ( -1.299 0.000 0.012) 1.299 13.043 ( 1.299 0.000 0.012) 1.299 13.069 ( -0.760 0.000 -0.748) 1.066 13.069 ( 0.760 0.000 -0.748) 1.066 13.162 ( -0.142 0.000 0.731) 0.745 13.162 ( 0.142 0.000 0.731) 0.745 13.217 ( -0.258 0.000 -1.335) 1.360 13.217 ( 0.258 0.000 -1.335) 1.360 13.629 ( -0.017 0.000 0.222) 0.223 13.629 ( 0.017 0.000 0.222) 0.223 13.800 ( -0.069 0.000 -0.226) 0.236 13.800 ( 0.069 0.000 -0.226) 0.236 13.917 ( -0.169 0.000 0.203) 0.264 13.917 ( 0.169 0.000 0.203) 0.264 13.969 ( -0.132 0.000 -0.240) 0.274 13.969 ( 0.132 0.000 -0.240) 0.274 ======================= Grid point 55 (22/27) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 0.000 5.394 12.323) 13.452 0.836 ( 0.000 8.521 6.911) 10.971 0.943 ( 0.000 2.801 -2.413) 3.697 0.969 ( 0.000 8.034 -5.283) 9.615 1.001 ( 0.000 5.881 -1.414) 6.049 1.012 ( 0.000 2.863 -0.318) 2.880 1.080 ( 0.000 3.219 0.884) 3.339 1.092 ( 0.000 5.387 -1.790) 5.676 1.109 ( 0.000 6.208 -1.211) 6.325 1.134 ( 0.000 5.133 -4.973) 7.147 1.253 ( 0.000 -1.376 2.994) 3.295 1.287 ( 0.000 1.819 -1.940) 2.659 1.368 ( 0.000 2.291 2.719) 3.555 1.416 ( 0.000 -1.480 2.915) 3.269 1.466 ( 0.000 -3.392 -3.626) 4.965 1.471 ( 0.000 -3.247 -2.016) 3.822 1.541 ( 0.000 3.755 0.968) 3.878 1.566 ( 0.000 3.287 -2.488) 4.122 1.599 ( 0.000 -2.801 1.169) 3.035 1.614 ( 0.000 -2.682 -0.296) 2.698 1.877 ( 0.000 0.142 4.850) 4.852 1.913 ( 0.000 -1.836 2.461) 3.070 1.935 ( 0.000 2.033 -0.650) 2.134 1.984 ( 0.000 -2.213 -4.894) 5.371 2.187 ( 0.000 0.929 5.226) 5.308 2.244 ( 0.000 -2.955 1.897) 3.511 2.262 ( 0.000 2.672 -1.924) 3.292 2.328 ( 0.000 -1.052 -5.913) 6.006 2.425 ( 0.000 36.324 4.306) 36.579 2.480 ( 0.000 33.184 -0.547) 33.189 2.560 ( 0.000 -4.873 0.850) 4.947 2.582 ( 0.000 1.968 -1.747) 2.631 2.659 ( 0.000 -2.130 0.570) 2.205 2.676 ( 0.000 -1.740 -1.026) 2.020 2.700 ( 0.000 3.088 -0.165) 3.093 2.725 ( 0.000 2.264 -3.020) 3.775 2.800 ( 0.000 -3.204 1.708) 3.631 2.828 ( 0.000 -3.463 -0.794) 3.553 2.922 ( 0.000 -0.058 1.316) 1.317 2.935 ( 0.000 2.652 0.092) 2.654 2.987 ( 0.000 -8.421 -1.435) 8.542 3.005 ( 0.000 -5.585 -3.014) 6.347 3.214 ( 0.000 31.155 -0.246) 31.156 3.216 ( 0.000 30.842 -0.392) 30.845 3.408 ( 0.000 -6.696 0.531) 6.717 3.419 ( 0.000 -6.628 -0.579) 6.653 3.456 ( 0.000 -6.425 0.578) 6.450 3.468 ( 0.000 -6.709 -0.688) 6.745 3.806 ( 0.000 3.413 2.660) 4.327 3.828 ( 0.000 5.764 1.551) 5.969 3.903 ( 0.000 -0.608 -1.052) 1.215 3.917 ( 0.000 4.726 -0.971) 4.825 3.947 ( 0.000 5.369 0.478) 5.391 3.966 ( 0.000 5.321 -0.925) 5.401 4.005 ( 0.000 5.492 1.123) 5.606 4.034 ( 0.000 4.015 -1.721) 4.368 4.594 ( 0.000 27.182 0.482) 27.186 4.603 ( 0.000 27.280 -0.499) 27.284 4.711 ( 0.000 14.794 2.440) 14.994 4.723 ( 0.000 12.526 5.647) 13.740 4.770 ( 0.000 16.075 -3.329) 16.416 4.834 ( 0.000 14.230 -5.211) 15.154 4.938 ( 0.000 24.053 0.488) 24.058 4.947 ( 0.000 22.166 -0.698) 22.177 5.316 ( 0.000 -10.902 1.349) 10.985 5.339 ( 0.000 -11.116 -1.025) 11.163 5.580 ( 0.000 -17.670 2.399) 17.832 5.608 ( 0.000 -16.541 -0.511) 16.549 5.809 ( 0.000 -10.388 2.132) 10.604 5.825 ( 0.000 -10.616 0.462) 10.626 5.878 ( 0.000 -13.907 -0.825) 13.931 5.898 ( 0.000 -13.026 -2.814) 13.327 6.103 ( 0.000 -0.087 1.804) 1.806 6.130 ( 0.000 0.965 -0.941) 1.348 6.582 ( 0.000 -8.165 2.205) 8.457 6.635 ( 0.000 -9.049 -3.171) 9.588 6.895 ( 0.000 -14.490 0.764) 14.510 6.913 ( 0.000 -14.968 -1.005) 15.001 7.003 ( 0.000 -17.255 0.915) 17.279 7.019 ( 0.000 -17.782 -0.648) 17.794 7.435 ( 0.000 -4.769 0.567) 4.803 7.450 ( 0.000 -4.788 -0.956) 4.882 7.506 ( 0.000 -2.291 0.548) 2.356 7.522 ( 0.000 -0.980 -1.246) 1.585 7.597 ( 0.000 -2.551 1.261) 2.846 7.628 ( 0.000 -2.719 -1.799) 3.260 7.690 ( 0.000 -1.670 1.365) 2.157 7.694 ( 0.000 -2.689 0.923) 2.843 7.714 ( 0.000 -3.320 -0.477) 3.354 7.723 ( 0.000 -2.331 -1.438) 2.739 7.773 ( 0.000 0.993 0.226) 1.018 7.779 ( 0.000 0.388 -0.385) 0.547 7.828 ( 0.000 3.579 0.525) 3.617 7.834 ( 0.000 3.574 0.094) 3.576 7.868 ( 0.000 -1.756 0.562) 1.844 7.877 ( 0.000 -2.444 -0.291) 2.462 7.955 ( 0.000 -0.331 1.037) 1.089 7.959 ( 0.000 0.629 0.511) 0.811 8.061 ( 0.000 -0.269 0.644) 0.698 8.063 ( 0.000 -0.107 0.333) 0.350 8.518 ( 0.000 -0.455 -0.028) 0.456 8.525 ( 0.000 -0.591 -0.702) 0.917 8.619 ( 0.000 -1.547 0.479) 1.620 8.631 ( 0.000 -1.959 -0.747) 2.097 8.841 ( 0.000 3.281 0.160) 3.285 8.845 ( 0.000 3.723 -0.374) 3.742 8.883 ( 0.000 2.172 0.228) 2.184 8.888 ( 0.000 1.883 -0.262) 1.902 9.290 ( 0.000 -1.354 1.218) 1.821 9.313 ( 0.000 -1.670 -0.794) 1.849 9.334 ( 0.000 -3.024 1.365) 3.318 9.359 ( 0.000 -3.445 -0.918) 3.565 9.575 ( 0.000 -2.480 -0.467) 2.524 9.577 ( 0.000 -2.427 -0.518) 2.481 9.622 ( 0.000 -2.351 1.037) 2.569 9.642 ( 0.000 -2.557 -0.971) 2.735 10.537 ( 0.000 2.034 -0.191) 2.043 10.538 ( 0.000 2.554 -0.272) 2.568 10.542 ( 0.000 2.530 -0.152) 2.534 10.543 ( 0.000 2.712 -0.157) 2.716 10.599 ( 0.000 2.565 -0.277) 2.580 10.600 ( 0.000 2.788 -0.427) 2.821 10.841 ( 0.000 -0.722 0.391) 0.821 10.845 ( 0.000 -1.150 -0.066) 1.152 10.902 ( 0.000 0.430 0.271) 0.508 10.905 ( 0.000 0.950 0.025) 0.951 11.105 ( 0.000 -2.129 0.245) 2.143 11.108 ( 0.000 -1.983 -0.021) 1.983 11.353 ( 0.000 0.797 0.021) 0.798 11.355 ( 0.000 0.795 -0.205) 0.821 11.425 ( 0.000 1.000 0.114) 1.007 11.425 ( 0.000 0.789 0.107) 0.796 11.548 ( 0.000 6.631 0.532) 6.652 11.557 ( 0.000 6.554 -0.341) 6.563 11.567 ( 0.000 6.192 0.154) 6.194 11.569 ( 0.000 6.180 -0.121) 6.181 11.650 ( 0.000 3.542 0.328) 3.558 11.657 ( 0.000 3.707 -0.422) 3.731 11.685 ( 0.000 4.106 -0.058) 4.106 11.686 ( 0.000 3.862 -0.218) 3.868 11.987 ( 0.000 -1.600 -0.173) 1.610 11.989 ( 0.000 -1.552 -0.390) 1.600 12.097 ( 0.000 -2.721 0.696) 2.808 12.104 ( 0.000 -2.860 0.029) 2.860 12.145 ( 0.000 -0.872 0.352) 0.940 12.156 ( 0.000 -1.010 -0.736) 1.249 12.202 ( 0.000 -1.214 -0.044) 1.215 12.202 ( 0.000 -1.329 -0.103) 1.333 12.249 ( 0.000 -3.572 0.425) 3.597 12.260 ( 0.000 -3.527 -0.642) 3.585 12.313 ( 0.000 -6.317 0.268) 6.323 12.314 ( 0.000 -6.133 0.105) 6.134 12.382 ( 0.000 1.538 0.711) 1.694 12.389 ( 0.000 0.852 -0.054) 0.854 12.455 ( 0.000 -0.097 0.137) 0.168 12.463 ( 0.000 0.422 -0.545) 0.689 12.474 ( 0.000 0.905 0.293) 0.951 12.485 ( 0.000 1.140 -0.706) 1.341 12.523 ( 0.000 0.818 0.114) 0.826 12.524 ( 0.000 1.131 0.037) 1.132 12.630 ( 0.000 1.608 1.130) 1.965 12.653 ( 0.000 1.267 -1.191) 1.738 12.716 ( 0.000 1.753 1.051) 2.044 12.736 ( 0.000 2.517 -0.308) 2.535 12.743 ( 0.000 1.156 0.014) 1.156 12.746 ( 0.000 1.746 0.503) 1.817 12.776 ( 0.000 0.798 0.982) 1.265 12.788 ( 0.000 0.029 0.024) 0.038 12.834 ( 0.000 2.164 0.710) 2.278 12.834 ( 0.000 2.317 -0.164) 2.323 12.890 ( 0.000 1.220 1.573) 1.991 12.904 ( 0.000 2.081 -0.540) 2.150 12.927 ( 0.000 0.944 -1.097) 1.447 12.928 ( 0.000 2.252 -1.800) 2.883 12.980 ( 0.000 -1.555 0.660) 1.689 12.984 ( 0.000 -1.363 0.001) 1.363 13.027 ( 0.000 -0.211 1.399) 1.415 13.039 ( 0.000 -0.715 0.449) 0.844 13.060 ( 0.000 -0.869 -0.242) 0.901 13.073 ( 0.000 -0.778 -1.479) 1.671 13.146 ( 0.000 -1.023 1.456) 1.780 13.160 ( 0.000 -0.411 0.451) 0.610 13.194 ( 0.000 -1.646 -0.918) 1.885 13.210 ( 0.000 -1.339 -1.927) 2.346 13.496 ( 0.000 -11.908 0.220) 11.910 13.496 ( 0.000 -11.792 0.218) 11.794 13.636 ( 0.000 -15.188 -0.122) 15.189 13.637 ( 0.000 -15.313 -0.213) 15.314 13.758 ( 0.000 -14.355 0.421) 14.362 13.764 ( 0.000 -14.527 -0.142) 14.527 13.819 ( 0.000 -13.720 0.031) 13.720 13.824 ( 0.000 -13.776 -0.482) 13.784 ======================= Grid point 56 (23/27) ======================= q-point: ( 0.25 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 2.571 6.751 9.314) 11.787 0.874 ( 1.599 6.805 3.085) 7.641 0.923 ( -1.047 3.533 -4.130) 5.534 0.944 ( -1.241 4.100 -1.419) 4.513 0.997 ( -0.633 8.265 0.293) 8.294 1.032 ( 0.099 7.214 -2.891) 7.772 1.057 ( -1.469 4.147 0.773) 4.467 1.085 ( -0.922 5.537 -1.584) 5.833 1.152 ( 4.455 2.593 -0.113) 5.156 1.176 ( 2.258 2.789 -1.964) 4.091 1.256 ( 0.586 1.687 2.274) 2.892 1.304 ( 1.860 0.966 -1.550) 2.607 1.358 ( -1.059 2.817 1.872) 3.544 1.423 ( 0.463 -1.417 0.559) 1.592 1.458 ( -0.586 -1.511 -1.830) 2.444 1.481 ( 0.907 -3.324 -2.347) 4.169 1.534 ( -0.773 2.207 0.494) 2.390 1.543 ( -2.291 2.762 -1.087) 3.750 1.594 ( -0.404 -2.913 0.934) 3.085 1.606 ( -0.764 -2.750 -0.247) 2.864 1.846 ( -1.810 0.370 3.032) 3.550 1.868 ( -2.721 0.661 0.954) 2.958 1.964 ( 1.357 -0.939 0.762) 1.818 1.990 ( 0.089 -1.472 -2.063) 2.536 2.192 ( 0.840 -1.606 4.049) 4.436 2.244 ( -1.010 -2.896 1.074) 3.249 2.285 ( 2.578 4.643 -1.236) 5.452 2.332 ( 0.188 9.172 -3.448) 9.800 2.450 ( 2.188 26.889 2.050) 27.056 2.482 ( 0.366 30.434 0.019) 30.436 2.545 ( -1.287 -4.451 0.895) 4.719 2.568 ( -1.457 1.925 -1.517) 2.852 2.664 ( 0.594 -1.805 0.986) 2.141 2.686 ( 0.632 -4.050 -0.843) 4.185 2.698 ( -0.065 4.289 -0.371) 4.306 2.721 ( -0.421 1.425 -2.615) 3.008 2.797 ( -0.184 -1.733 1.393) 2.231 2.817 ( -0.913 -2.440 -0.457) 2.645 2.922 ( 0.104 0.542 0.826) 0.994 2.935 ( -0.142 2.391 -0.126) 2.398 2.989 ( 0.222 -8.202 -1.449) 8.332 3.002 ( -0.255 -6.276 -2.774) 6.866 3.212 ( -0.142 31.926 -0.235) 31.927 3.214 ( -0.174 31.281 -0.461) 31.285 3.415 ( 0.697 -6.870 0.623) 6.933 3.429 ( 0.813 -6.750 -0.598) 6.825 3.450 ( -0.453 -6.507 0.565) 6.547 3.466 ( -0.316 -6.724 -0.978) 6.802 3.809 ( 0.265 3.740 2.650) 4.591 3.824 ( -0.333 5.594 1.965) 5.938 3.900 ( -0.180 0.231 -1.141) 1.178 3.912 ( -0.479 3.842 -1.263) 4.073 3.958 ( 0.980 4.807 0.485) 4.930 3.976 ( 0.957 4.394 -0.994) 4.605 4.000 ( -0.584 5.871 0.973) 5.980 4.025 ( -0.882 4.163 -1.535) 4.524 4.597 ( 0.278 27.116 0.473) 27.122 4.604 ( 0.040 27.333 -0.310) 27.334 4.709 ( -0.104 14.762 3.532) 15.179 4.720 ( -0.383 13.149 4.615) 13.941 4.781 ( 1.083 15.565 -3.805) 16.059 4.827 ( -0.769 14.260 -5.217) 15.204 4.937 ( -0.095 24.005 0.355) 24.008 4.943 ( -0.320 22.700 -0.515) 22.708 5.319 ( 0.314 -10.986 1.059) 11.042 5.335 ( -0.340 -11.148 -0.592) 11.168 5.583 ( 0.350 -17.450 1.951) 17.562 5.603 ( -0.455 -16.644 -0.100) 16.651 5.810 ( 0.095 -10.608 1.968) 10.790 5.821 ( -0.329 -10.731 0.794) 10.766 5.879 ( 0.155 -13.683 -1.332) 13.748 5.893 ( -0.436 -13.137 -2.717) 13.422 6.112 ( 0.804 0.249 1.648) 1.850 6.133 ( 0.081 0.835 -0.463) 0.959 6.586 ( 0.457 -8.281 1.340) 8.401 6.624 ( -1.034 -8.888 -2.480) 9.286 6.900 ( 0.461 -14.184 0.612) 14.205 6.913 ( -0.000 -14.465 -0.704) 14.482 7.001 ( -0.143 -17.801 0.633) 17.813 7.012 ( -0.561 -18.112 -0.517) 18.128 7.449 ( 1.337 -4.631 0.474) 4.843 7.464 ( 1.330 -4.544 -0.993) 4.838 7.499 ( -0.667 -2.808 0.462) 2.922 7.515 ( -0.695 -1.748 -1.198) 2.231 7.614 ( 1.508 -2.602 1.104) 3.204 7.643 ( 1.315 -3.015 -1.827) 3.762 7.685 ( -0.952 -2.905 0.977) 3.209 7.697 ( 0.190 -1.703 1.142) 2.059 7.705 ( -0.529 -2.595 -0.662) 2.730 7.716 ( -0.383 -1.980 -1.094) 2.294 7.781 ( 0.695 1.307 0.197) 1.494 7.785 ( 0.476 0.627 -0.225) 0.819 7.826 ( -0.416 3.578 0.240) 3.610 7.827 ( -0.619 3.156 0.149) 3.220 7.875 ( 0.878 -2.020 0.839) 2.357 7.886 ( 0.758 -2.105 -0.192) 2.246 7.955 ( 0.132 0.082 1.387) 1.396 7.965 ( 0.544 0.646 0.218) 0.873 8.038 ( -1.927 -0.393 0.946) 2.182 8.047 ( -1.593 -0.344 0.018) 1.630 8.527 ( 0.938 -0.578 0.168) 1.115 8.538 ( 1.098 -0.801 -0.869) 1.613 8.602 ( -1.446 -1.491 0.550) 2.149 8.616 ( -1.436 -1.882 -0.818) 2.504 8.840 ( -0.078 3.272 0.155) 3.277 8.843 ( -0.199 3.574 -0.188) 3.584 8.884 ( 0.128 2.200 0.143) 2.208 8.888 ( -0.011 2.016 -0.220) 2.028 9.284 ( -0.224 -1.419 1.276) 1.921 9.302 ( -0.948 -1.335 -0.499) 1.712 9.348 ( 1.330 -3.429 1.005) 3.812 9.371 ( 0.592 -3.463 -1.162) 3.701 9.560 ( -0.692 -1.904 0.489) 2.084 9.572 ( -0.850 -2.346 -0.575) 2.561 9.634 ( 0.970 -2.585 0.412) 2.792 9.649 ( 0.366 -2.796 -0.977) 2.984 10.537 ( -0.016 1.977 -0.216) 1.989 10.538 ( -0.043 2.161 -0.337) 2.187 10.542 ( 0.002 2.898 -0.042) 2.898 10.543 ( -0.018 2.743 -0.197) 2.750 10.599 ( -0.010 2.665 -0.270) 2.678 10.600 ( -0.030 2.774 -0.379) 2.799 10.841 ( 0.003 -0.823 0.298) 0.875 10.844 ( -0.115 -1.114 -0.019) 1.120 10.903 ( 0.076 0.546 0.255) 0.607 10.905 ( -0.001 0.911 0.075) 0.914 11.107 ( 0.132 -2.142 0.194) 2.155 11.109 ( 0.057 -2.039 0.007) 2.039 11.353 ( 0.013 0.810 -0.027) 0.811 11.354 ( -0.040 0.802 -0.201) 0.828 11.425 ( -0.008 0.971 0.123) 0.979 11.425 ( -0.010 0.818 0.107) 0.825 11.550 ( 0.154 6.617 0.429) 6.633 11.556 ( -0.104 6.558 -0.185) 6.561 11.567 ( 0.019 6.194 0.091) 6.195 11.569 ( -0.043 6.179 -0.111) 6.181 11.651 ( 0.142 3.674 0.246) 3.685 11.657 ( -0.057 3.829 -0.298) 3.841 11.684 ( -0.039 3.900 -0.105) 3.902 11.685 ( -0.068 3.814 -0.239) 3.822 11.988 ( 0.085 -1.594 -0.158) 1.604 11.990 ( 0.034 -1.569 -0.340) 1.606 12.097 ( 0.048 -2.750 0.585) 2.812 12.102 ( -0.133 -2.855 0.087) 2.859 12.150 ( 0.481 -0.817 0.270) 0.986 12.159 ( 0.251 -0.925 -0.618) 1.141 12.197 ( -0.407 -1.276 0.054) 1.340 12.199 ( -0.357 -1.419 -0.176) 1.474 12.251 ( 0.129 -3.534 0.217) 3.543 12.258 ( -0.183 -3.507 -0.517) 3.549 12.313 ( 0.016 -6.298 0.245) 6.303 12.314 ( -0.028 -6.169 0.128) 6.170 12.383 ( 0.115 1.426 0.566) 1.539 12.388 ( -0.103 0.949 0.023) 0.955 12.457 ( 0.196 -0.102 0.215) 0.308 12.464 ( 0.071 0.016 -0.216) 0.228 12.473 ( -0.009 1.256 -0.055) 1.257 12.482 ( -0.238 1.174 -0.713) 1.394 12.523 ( 0.043 0.884 0.142) 0.896 12.524 ( 0.023 1.048 0.058) 1.050 12.636 ( 0.564 1.656 0.878) 1.957 12.653 ( -0.047 1.435 -0.846) 1.667 12.720 ( 0.373 1.814 1.071) 2.140 12.738 ( -0.137 2.099 -0.239) 2.117 12.739 ( 0.057 1.768 0.395) 1.813 12.747 ( 0.053 1.330 -0.239) 1.353 12.774 ( -0.114 0.598 0.994) 1.166 12.784 ( -0.383 -0.026 0.283) 0.477 12.834 ( 0.032 2.236 0.503) 2.292 12.835 ( 0.024 2.242 0.330) 2.266 12.886 ( -0.195 1.232 1.084) 1.652 12.901 ( -0.441 1.418 -0.688) 1.636 12.917 ( -0.464 1.764 -0.901) 2.034 12.924 ( -0.327 2.325 -1.757) 2.933 12.988 ( 0.791 -1.633 1.046) 2.094 12.998 ( 0.764 -1.542 0.048) 1.721 13.026 ( 0.070 -0.085 1.306) 1.311 13.043 ( 0.235 -1.058 0.475) 1.184 13.055 ( -0.395 -0.451 -0.542) 0.808 13.070 ( -0.390 -0.768 -1.417) 1.658 13.148 ( 0.211 -0.905 1.319) 1.614 13.158 ( -0.173 -0.462 0.622) 0.794 13.195 ( 0.145 -1.600 -1.125) 1.961 13.207 ( -0.289 -1.369 -1.825) 2.300 13.497 ( 0.037 -11.873 0.246) 11.876 13.497 ( 0.036 -11.861 0.217) 11.863 13.635 ( -0.015 -15.202 -0.142) 15.203 13.636 ( -0.031 -15.274 -0.248) 15.276 13.759 ( 0.076 -14.376 0.371) 14.381 13.763 ( -0.105 -14.493 -0.013) 14.494 13.819 ( 0.030 -13.709 -0.067) 13.709 13.823 ( -0.124 -13.757 -0.433) 13.765 ======================= Grid point 57 (24/27) ======================= q-point: (-0.50 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( -4.595 4.906 3.016) 7.368 0.848 ( 4.595 4.906 3.016) 7.368 0.921 ( -0.951 3.623 -3.807) 5.341 0.921 ( 0.951 3.623 -3.807) 5.341 0.998 ( -1.158 10.441 2.892) 10.896 0.998 ( 1.158 10.441 2.892) 10.896 1.066 ( -1.041 4.718 -1.630) 5.099 1.066 ( 1.042 4.718 -1.630) 5.099 1.200 ( -0.101 1.121 -1.191) 1.639 1.200 ( 0.101 1.121 -1.191) 1.639 1.296 ( -3.004 2.757 3.388) 5.301 1.296 ( 3.004 2.757 3.388) 5.301 1.389 ( -3.864 1.493 -4.719) 6.280 1.389 ( 3.864 1.493 -4.719) 6.280 1.476 ( -2.214 0.458 1.028) 2.484 1.476 ( 2.214 0.458 1.028) 2.484 1.514 ( -0.838 -1.538 -0.354) 1.787 1.514 ( 0.838 -1.538 -0.354) 1.787 1.592 ( -0.399 -2.777 0.208) 2.813 1.592 ( 0.399 -2.777 0.208) 2.813 1.833 ( -0.613 0.848 1.460) 1.796 1.833 ( 0.613 0.848 1.460) 1.796 1.983 ( -0.671 -1.259 0.291) 1.456 1.983 ( 0.671 -1.259 0.291) 1.456 2.218 ( -1.515 -3.554 2.249) 4.471 2.218 ( 1.515 -3.554 2.249) 4.471 2.325 ( -1.147 12.535 -1.763) 12.711 2.325 ( 1.147 12.535 -1.763) 12.711 2.487 ( -0.841 24.089 0.780) 24.116 2.487 ( 0.841 24.089 0.780) 24.116 2.534 ( -1.146 -2.193 -0.451) 2.515 2.534 ( 1.146 -2.193 -0.451) 2.515 2.681 ( -0.887 -2.287 1.080) 2.680 2.681 ( 0.887 -2.287 1.080) 2.680 2.708 ( -0.784 1.508 -1.957) 2.592 2.708 ( 0.784 1.508 -1.957) 2.592 2.800 ( -0.614 -0.760 0.390) 1.052 2.800 ( 0.614 -0.760 0.390) 1.052 2.928 ( -0.450 1.544 -0.009) 1.608 2.928 ( 0.450 1.544 -0.009) 1.608 2.995 ( -0.386 -7.409 -1.975) 7.677 2.995 ( 0.386 -7.409 -1.975) 7.677 3.211 ( -0.098 32.168 -0.402) 32.170 3.211 ( 0.098 32.168 -0.402) 32.170 3.431 ( -0.726 -6.746 0.752) 6.826 3.431 ( 0.726 -6.746 0.752) 6.826 3.453 ( -0.853 -6.817 -1.051) 6.950 3.453 ( 0.853 -6.817 -1.051) 6.950 3.816 ( -0.457 4.679 2.519) 5.333 3.816 ( 0.457 4.679 2.519) 5.333 3.902 ( -0.393 2.081 -1.389) 2.533 3.902 ( 0.393 2.081 -1.389) 2.533 3.980 ( -1.109 3.400 0.488) 3.609 3.980 ( 1.109 3.400 0.488) 3.609 4.002 ( -1.320 5.727 -1.052) 5.970 4.002 ( 1.320 5.727 -1.052) 5.970 4.602 ( -0.219 27.200 0.187) 27.201 4.602 ( 0.219 27.200 0.187) 27.201 4.711 ( -0.363 14.266 4.105) 14.849 4.711 ( 0.363 14.266 4.105) 14.849 4.806 ( -1.269 14.691 -4.761) 15.495 4.806 ( 1.269 14.691 -4.761) 15.495 4.937 ( -0.176 23.582 -0.057) 23.583 4.937 ( 0.176 23.582 -0.057) 23.583 5.327 ( -0.449 -11.126 0.301) 11.139 5.327 ( 0.449 -11.126 0.301) 11.139 5.593 ( -0.569 -16.990 0.904) 17.023 5.593 ( 0.569 -16.990 0.904) 17.023 5.814 ( -0.334 -10.830 1.456) 10.932 5.814 ( 0.334 -10.830 1.456) 10.932 5.885 ( -0.380 -13.350 -2.207) 13.537 5.885 ( 0.380 -13.350 -2.207) 13.537 6.128 ( -0.631 0.638 0.752) 1.171 6.128 ( 0.631 0.638 0.752) 1.171 6.602 ( -1.081 -8.567 -0.666) 8.660 6.602 ( 1.081 -8.567 -0.666) 8.660 6.910 ( -0.390 -13.850 0.058) 13.856 6.910 ( 0.390 -13.850 0.058) 13.856 7.002 ( -0.348 -18.463 -0.046) 18.467 7.002 ( 0.348 -18.463 -0.046) 18.467 7.478 ( -1.289 -4.115 0.481) 4.339 7.478 ( 1.289 -4.115 0.481) 4.339 7.494 ( -1.331 -3.203 -1.224) 3.678 7.494 ( 1.331 -3.203 -1.224) 3.678 7.647 ( -1.593 -3.187 0.566) 3.608 7.647 ( 1.593 -3.187 0.566) 3.608 7.680 ( -1.203 -2.556 -0.907) 2.967 7.680 ( 1.203 -2.556 -0.907) 2.967 7.710 ( -0.368 -1.410 0.101) 1.461 7.710 ( 0.368 -1.410 0.101) 1.461 7.791 ( -0.096 1.184 0.014) 1.188 7.791 ( 0.096 1.184 0.014) 1.188 7.818 ( -0.016 2.998 0.159) 3.002 7.818 ( 0.016 2.998 0.159) 3.002 7.892 ( -0.397 -1.818 0.490) 1.924 7.892 ( 0.397 -1.818 0.490) 1.924 7.968 ( -0.874 0.966 1.099) 1.704 7.968 ( 0.874 0.966 1.099) 1.704 8.016 ( -0.757 -0.919 0.185) 1.205 8.016 ( 0.757 -0.919 0.185) 1.205 8.549 ( -0.744 -0.811 -0.108) 1.106 8.549 ( 0.744 -0.811 -0.108) 1.106 8.587 ( -0.831 -1.660 -0.364) 1.892 8.587 ( 0.831 -1.660 -0.364) 1.892 8.840 ( -0.072 3.353 0.062) 3.355 8.840 ( 0.072 3.353 0.062) 3.355 8.887 ( -0.107 2.178 -0.054) 2.181 8.887 ( 0.107 2.178 -0.054) 2.181 9.287 ( -0.513 -1.328 0.631) 1.557 9.287 ( 0.513 -1.328 0.631) 1.557 9.370 ( -0.685 -3.586 -0.450) 3.678 9.370 ( 0.685 -3.586 -0.450) 3.678 9.557 ( -0.420 -1.843 0.328) 1.919 9.557 ( 0.420 -1.843 0.328) 1.919 9.649 ( -0.429 -2.869 -0.519) 2.947 9.649 ( 0.429 -2.869 -0.519) 2.947 10.537 ( -0.026 1.912 -0.297) 1.935 10.537 ( 0.026 1.912 -0.297) 1.935 10.542 ( -0.034 2.952 -0.109) 2.954 10.542 ( 0.034 2.952 -0.109) 2.954 10.599 ( -0.027 2.761 -0.299) 2.778 10.599 ( 0.027 2.761 -0.299) 2.778 10.842 ( -0.081 -1.000 0.117) 1.010 10.842 ( 0.081 -1.000 0.117) 1.010 10.904 ( -0.061 0.765 0.182) 0.788 10.904 ( 0.061 0.765 0.182) 0.788 11.109 ( -0.052 -2.124 0.090) 2.126 11.109 ( 0.052 -2.124 0.090) 2.126 11.353 ( -0.046 0.818 -0.132) 0.830 11.353 ( 0.046 0.818 -0.132) 0.830 11.425 ( -0.011 0.894 0.118) 0.901 11.425 ( 0.011 0.894 0.118) 0.901 11.553 ( -0.190 6.584 0.149) 6.589 11.553 ( 0.190 6.584 0.149) 6.589 11.568 ( -0.044 6.187 -0.036) 6.188 11.568 ( 0.044 6.187 -0.036) 6.188 11.655 ( -0.161 3.881 0.001) 3.884 11.655 ( 0.161 3.881 0.001) 3.884 11.684 ( -0.047 3.727 -0.211) 3.733 11.684 ( 0.047 3.727 -0.211) 3.733 11.989 ( -0.059 -1.585 -0.211) 1.600 11.989 ( 0.059 -1.585 -0.211) 1.600 12.099 ( -0.149 -2.813 0.309) 2.834 12.099 ( 0.149 -2.813 0.309) 2.834 12.160 ( -0.299 -0.743 -0.124) 0.810 12.160 ( 0.299 -0.743 -0.124) 0.810 12.192 ( -0.118 -1.481 -0.086) 1.488 12.192 ( 0.118 -1.481 -0.086) 1.488 12.254 ( -0.207 -3.494 -0.189) 3.505 12.254 ( 0.207 -3.494 -0.189) 3.505 12.313 ( -0.033 -6.242 0.187) 6.245 12.313 ( 0.033 -6.242 0.187) 6.245 12.386 ( -0.157 1.181 0.261) 1.219 12.386 ( 0.157 1.181 0.261) 1.219 12.462 ( -0.249 -0.170 0.308) 0.430 12.462 ( 0.249 -0.170 0.308) 0.430 12.476 ( -0.318 1.332 -0.666) 1.523 12.476 ( 0.318 1.332 -0.666) 1.523 12.524 ( -0.036 0.958 0.125) 0.967 12.524 ( 0.036 0.958 0.125) 0.967 12.648 ( -0.512 1.673 0.092) 1.752 12.648 ( 0.512 1.673 0.092) 1.752 12.729 ( -0.509 1.830 0.900) 2.102 12.729 ( 0.509 1.830 0.900) 2.102 12.745 ( -0.280 1.606 -0.605) 1.738 12.745 ( 0.280 1.606 -0.605) 1.738 12.776 ( -0.304 0.122 0.803) 0.868 12.776 ( 0.304 0.122 0.803) 0.868 12.835 ( -0.055 2.237 0.574) 2.310 12.835 ( 0.055 2.237 0.574) 2.310 12.889 ( -0.486 1.103 0.074) 1.208 12.889 ( 0.486 1.103 0.074) 1.208 12.917 ( -0.314 2.412 -1.404) 2.809 12.917 ( 0.314 2.412 -1.404) 2.809 13.002 ( -0.373 -1.704 0.922) 1.973 13.002 ( 0.373 -1.704 0.922) 1.973 13.035 ( -0.755 -0.545 0.821) 1.241 13.035 ( 0.755 -0.545 0.821) 1.241 13.059 ( -0.628 -0.567 -1.236) 1.497 13.059 ( 0.628 -0.567 -1.236) 1.497 13.153 ( -0.289 -0.656 0.988) 1.221 13.153 ( 0.289 -0.656 0.988) 1.221 13.200 ( -0.329 -1.471 -1.529) 2.147 13.200 ( 0.329 -1.471 -1.529) 2.147 13.497 ( -0.013 -11.883 0.245) 11.885 13.497 ( 0.013 -11.883 0.245) 11.885 13.636 ( -0.040 -15.226 -0.221) 15.228 13.636 ( 0.040 -15.226 -0.221) 15.228 13.761 ( -0.124 -14.429 0.215) 14.431 13.761 ( 0.124 -14.429 0.215) 14.431 13.820 ( -0.116 -13.721 -0.276) 13.725 13.820 ( 0.116 -13.721 -0.276) 13.725 ======================= Grid point 60 (25/27) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 0.000 5.975 5.444) 8.084 0.918 ( 0.000 1.627 1.340) 2.108 0.962 ( 0.000 -1.155 -2.653) 2.893 0.967 ( 0.000 0.396 -2.158) 2.194 1.075 ( 0.000 1.550 1.718) 2.314 1.095 ( 0.000 0.625 -0.869) 1.070 1.154 ( 0.000 3.314 0.975) 3.455 1.182 ( 0.000 0.616 -1.863) 1.962 1.224 ( 0.000 5.059 0.252) 5.065 1.249 ( 0.000 5.205 -2.109) 5.616 1.296 ( 0.000 -2.888 -0.324) 2.906 1.313 ( 0.000 1.554 -1.920) 2.470 1.398 ( 0.000 1.068 0.809) 1.340 1.418 ( 0.000 -0.503 -0.819) 0.961 1.419 ( 0.000 2.055 0.064) 2.056 1.444 ( 0.000 1.964 -2.183) 2.937 1.536 ( 0.000 0.697 1.293) 1.469 1.556 ( 0.000 2.483 -0.726) 2.587 1.665 ( 0.000 6.276 1.075) 6.368 1.678 ( 0.000 4.396 -0.461) 4.420 1.764 ( 0.000 -9.404 1.742) 9.564 1.818 ( 0.000 -12.447 -3.591) 12.955 1.903 ( 0.000 -0.221 3.457) 3.465 1.953 ( 0.000 -3.185 -1.651) 3.588 2.207 ( 0.000 1.622 2.060) 2.622 2.224 ( 0.000 -0.018 0.683) 0.683 2.250 ( 0.000 4.146 2.530) 4.857 2.329 ( 0.000 2.228 -5.243) 5.697 2.451 ( 0.000 -9.984 0.974) 10.032 2.457 ( 0.000 -4.527 -0.098) 4.529 2.469 ( 0.000 -3.009 -0.039) 3.009 2.489 ( 0.000 -6.193 -1.644) 6.407 2.686 ( 0.000 -1.104 0.590) 1.252 2.700 ( 0.000 -0.200 -0.714) 0.741 2.774 ( 0.000 -6.076 -0.268) 6.081 2.782 ( 0.000 -4.666 -1.170) 4.810 2.818 ( 0.000 1.002 0.904) 1.350 2.841 ( 0.000 -0.131 -1.308) 1.315 2.923 ( 0.000 -0.785 -0.259) 0.827 2.925 ( 0.000 0.199 -0.532) 0.568 3.288 ( 0.000 -2.354 -0.536) 2.414 3.290 ( 0.000 -2.743 -0.708) 2.832 3.344 ( 0.000 1.072 0.103) 1.077 3.346 ( 0.000 1.214 -0.157) 1.224 3.587 ( 0.000 35.173 2.405) 35.255 3.628 ( 0.000 29.788 -1.736) 29.838 3.804 ( 0.000 0.894 1.210) 1.504 3.817 ( 0.000 -2.406 -0.285) 2.423 3.983 ( 0.000 19.896 2.065) 20.003 3.990 ( 0.000 24.218 0.281) 24.219 4.046 ( 0.000 30.389 0.242) 30.390 4.083 ( 0.000 21.968 -2.290) 22.087 4.111 ( 0.000 23.682 0.330) 23.684 4.117 ( 0.000 18.467 0.147) 18.467 4.132 ( 0.000 3.724 0.342) 3.739 4.138 ( 0.000 3.493 -0.195) 3.498 4.856 ( 0.000 -31.616 2.937) 31.752 4.876 ( 0.000 -27.872 0.992) 27.890 4.884 ( 0.000 -29.236 0.091) 29.236 4.895 ( 0.000 -26.638 -1.002) 26.657 5.062 ( 0.000 8.324 3.849) 9.171 5.081 ( 0.000 9.605 3.571) 10.247 5.148 ( 0.000 9.304 -3.687) 10.008 5.151 ( 0.000 8.184 -2.396) 8.528 5.341 ( 0.000 31.236 0.003) 31.236 5.347 ( 0.000 32.283 -0.578) 32.288 5.464 ( 0.000 1.446 1.092) 1.812 5.483 ( 0.000 -1.564 -0.628) 1.686 5.559 ( 0.000 -7.986 -0.241) 7.989 5.566 ( 0.000 -3.907 -1.076) 4.053 5.641 ( 0.000 9.844 -0.243) 9.847 5.662 ( 0.000 6.410 -2.272) 6.800 6.079 ( 0.000 -4.840 0.539) 4.870 6.091 ( 0.000 -8.085 -0.748) 8.119 6.365 ( 0.000 -22.780 0.239) 22.781 6.368 ( 0.000 -17.351 -0.103) 17.351 6.467 ( 0.000 -20.741 -0.366) 20.745 6.470 ( 0.000 -18.942 -0.693) 18.955 6.611 ( 0.000 -13.203 1.177) 13.255 6.623 ( 0.000 -13.151 -0.052) 13.152 7.360 ( 0.000 -2.006 0.387) 2.043 7.367 ( 0.000 -2.646 -0.298) 2.663 7.468 ( 0.000 -0.696 1.138) 1.334 7.487 ( 0.000 -2.109 -0.684) 2.217 7.561 ( 0.000 -0.724 0.002) 0.724 7.572 ( 0.000 -1.809 -1.072) 2.102 7.642 ( 0.000 -1.374 0.590) 1.496 7.656 ( 0.000 -2.307 -0.228) 2.319 7.682 ( 0.000 0.218 -0.284) 0.358 7.688 ( 0.000 0.089 -0.292) 0.305 7.778 ( 0.000 -0.619 0.512) 0.803 7.788 ( 0.000 -0.926 -0.594) 1.100 7.831 ( 0.000 -0.333 0.593) 0.680 7.835 ( 0.000 -0.448 0.145) 0.471 7.905 ( 0.000 3.347 0.576) 3.396 7.910 ( 0.000 2.735 0.084) 2.736 7.947 ( 0.000 -0.820 1.156) 1.417 7.955 ( 0.000 -1.255 0.334) 1.299 8.059 ( 0.000 0.107 0.459) 0.471 8.062 ( 0.000 -0.069 0.193) 0.205 8.511 ( 0.000 -0.147 -0.199) 0.247 8.514 ( 0.000 -0.393 -0.471) 0.613 8.590 ( 0.000 -0.953 -0.122) 0.961 8.593 ( 0.000 -1.326 -0.476) 1.409 8.914 ( 0.000 2.943 0.240) 2.953 8.921 ( 0.000 2.805 -0.437) 2.839 8.929 ( 0.000 1.687 0.264) 1.708 8.932 ( 0.000 1.797 0.031) 1.798 9.252 ( 0.000 -1.866 1.047) 2.140 9.254 ( 0.000 -2.533 1.183) 2.795 9.284 ( 0.000 -1.859 -0.931) 2.079 9.287 ( 0.000 -2.586 -0.835) 2.717 9.535 ( 0.000 -0.921 -0.440) 1.021 9.536 ( 0.000 -0.981 -0.524) 1.112 9.577 ( 0.000 -1.493 0.510) 1.578 9.587 ( 0.000 -2.319 -0.448) 2.362 10.602 ( 0.000 2.810 0.071) 2.811 10.602 ( 0.000 2.476 -0.073) 2.477 10.603 ( 0.000 2.182 -0.052) 2.183 10.605 ( 0.000 2.298 -0.158) 2.304 10.658 ( 0.000 4.153 -0.417) 4.174 10.660 ( 0.000 3.940 -0.595) 3.984 10.767 ( 0.000 -5.429 -0.246) 5.435 10.768 ( 0.000 -5.453 -0.298) 5.461 10.957 ( 0.000 3.980 0.722) 4.045 10.965 ( 0.000 3.982 -0.062) 3.982 11.043 ( 0.000 -3.902 0.529) 3.938 11.048 ( 0.000 -3.756 -0.067) 3.757 11.425 ( 0.000 4.526 0.165) 4.529 11.426 ( 0.000 4.477 0.002) 4.477 11.461 ( 0.000 1.205 0.102) 1.209 11.462 ( 0.000 1.177 -0.050) 1.178 11.641 ( 0.000 2.300 -0.010) 2.300 11.642 ( 0.000 1.973 -0.083) 1.974 11.655 ( 0.000 1.589 0.233) 1.606 11.659 ( 0.000 1.528 -0.116) 1.532 11.769 ( 0.000 8.461 0.514) 8.477 11.779 ( 0.000 8.123 -0.324) 8.130 11.817 ( 0.000 8.683 -0.325) 8.689 11.819 ( 0.000 8.633 -0.402) 8.642 11.927 ( 0.000 -5.340 -0.009) 5.340 11.928 ( 0.000 -4.992 -0.067) 4.992 12.001 ( 0.000 -7.536 0.105) 7.537 12.003 ( 0.000 -7.774 -0.097) 7.775 12.116 ( 0.000 -1.539 -0.044) 1.540 12.118 ( 0.000 -1.996 -0.303) 2.019 12.159 ( 0.000 -1.765 0.070) 1.766 12.165 ( 0.000 -1.639 -0.499) 1.713 12.195 ( 0.000 -2.577 0.308) 2.595 12.195 ( 0.000 -1.469 0.215) 1.485 12.211 ( 0.000 -1.873 0.054) 1.874 12.211 ( 0.000 -2.514 0.080) 2.515 12.409 ( 0.000 1.091 0.547) 1.221 12.414 ( 0.000 1.374 0.095) 1.377 12.438 ( 0.000 -1.323 0.655) 1.476 12.445 ( 0.000 -1.467 0.061) 1.468 12.498 ( 0.000 1.297 -0.503) 1.391 12.499 ( 0.000 0.925 -0.471) 1.037 12.528 ( 0.000 -0.302 -0.013) 0.303 12.531 ( 0.000 -0.484 -0.225) 0.534 12.661 ( 0.000 1.160 0.350) 1.212 12.670 ( 0.000 0.282 -0.623) 0.684 12.748 ( 0.000 -1.512 0.790) 1.706 12.755 ( 0.000 -2.189 0.155) 2.195 12.842 ( 0.000 8.267 1.249) 8.361 12.858 ( 0.000 7.454 -0.255) 7.458 12.867 ( 0.000 9.536 0.236) 9.539 12.877 ( 0.000 10.117 -0.868) 10.154 12.915 ( 0.000 2.191 0.739) 2.312 12.928 ( 0.000 1.489 0.228) 1.507 12.940 ( 0.000 5.190 0.236) 5.195 12.943 ( 0.000 4.411 0.458) 4.435 12.943 ( 0.000 2.233 0.314) 2.255 12.954 ( 0.000 4.369 -0.392) 4.387 13.005 ( 0.000 0.491 0.577) 0.758 13.008 ( 0.000 3.117 0.116) 3.120 13.016 ( 0.000 -0.749 -0.108) 0.756 13.022 ( 0.000 0.968 -1.056) 1.432 13.056 ( 0.000 0.478 0.255) 0.542 13.064 ( 0.000 0.916 -0.495) 1.041 13.131 ( 0.000 0.192 1.548) 1.560 13.153 ( 0.000 -0.858 1.223) 1.494 13.166 ( 0.000 -0.079 -1.753) 1.754 13.181 ( 0.000 -2.303 -1.422) 2.706 13.236 ( 0.000 -10.817 0.678) 10.838 13.241 ( 0.000 -9.962 0.171) 9.963 13.263 ( 0.000 -17.765 -0.519) 17.773 13.265 ( 0.000 -17.743 -0.728) 17.758 13.420 ( 0.000 -14.248 0.224) 14.249 13.424 ( 0.000 -14.419 -0.121) 14.420 13.487 ( 0.000 -15.968 -0.196) 15.970 13.490 ( 0.000 -16.203 -0.451) 16.209 ======================= Grid point 61 (26/27) ======================= q-point: ( 0.25 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 1.133 5.175 3.285) 6.234 0.930 ( 0.656 1.014 1.076) 1.618 0.952 ( -0.540 0.751 -2.124) 2.317 0.963 ( -0.546 -0.463 -1.529) 1.688 1.082 ( 0.835 2.172 1.583) 2.814 1.108 ( 1.224 0.582 -1.298) 1.877 1.144 ( -1.135 3.429 0.950) 3.735 1.170 ( -1.282 1.101 -1.695) 2.393 1.235 ( 0.947 4.500 0.046) 4.599 1.253 ( 0.241 4.714 -1.727) 5.026 1.304 ( 0.897 -1.150 0.454) 1.527 1.329 ( 0.852 -1.702 -1.622) 2.501 1.389 ( -0.347 1.432 0.372) 1.520 1.409 ( 0.053 -1.470 -1.081) 1.825 1.432 ( 0.459 -1.226 0.402) 1.369 1.451 ( 0.411 -1.520 -1.363) 2.083 1.551 ( 1.532 4.580 0.836) 4.901 1.568 ( 1.277 6.667 -0.863) 6.842 1.656 ( -1.059 6.525 0.622) 6.639 1.671 ( -1.146 6.421 -0.913) 6.587 1.776 ( 1.326 -8.197 2.327) 8.623 1.832 ( 0.911 -8.850 -3.130) 9.431 1.883 ( -1.536 -3.568 3.015) 4.917 1.930 ( -2.057 -4.560 -1.822) 5.324 2.189 ( -0.541 3.422 3.403) 4.856 2.226 ( -1.656 3.103 1.234) 3.727 2.265 ( 2.604 -1.411 1.348) 3.254 2.337 ( 0.354 -0.658 -4.719) 4.778 2.437 ( -1.229 -8.268 1.482) 8.489 2.450 ( -0.707 -4.162 0.123) 4.224 2.459 ( -0.494 -3.791 -0.854) 3.917 2.474 ( -1.287 -6.560 -2.002) 6.979 2.693 ( 0.850 -0.154 1.154) 1.441 2.714 ( 0.801 0.002 -0.560) 0.977 2.774 ( 0.125 -6.403 -0.227) 6.408 2.789 ( 0.340 -5.008 -1.383) 5.206 2.829 ( 1.141 1.312 0.124) 1.743 2.843 ( 0.346 1.049 -1.197) 1.629 2.911 ( -1.050 -1.055 -0.278) 1.514 2.913 ( -1.074 -0.153 -0.532) 1.208 3.301 ( 1.111 -1.839 -0.436) 2.192 3.304 ( 1.265 -2.416 -0.740) 2.826 3.338 ( -0.480 0.626 0.067) 0.792 3.344 ( -0.312 0.020 -0.446) 0.545 3.591 ( 0.397 34.668 1.969) 34.727 3.621 ( -0.678 30.791 -1.140) 30.820 3.803 ( -0.072 -0.325 1.084) 1.134 3.813 ( -0.403 -2.553 -0.063) 2.585 3.982 ( -0.015 21.639 2.085) 21.739 3.989 ( -0.159 24.341 1.011) 24.363 4.049 ( 0.439 30.124 -0.494) 30.131 4.077 ( -0.597 24.369 -2.220) 24.477 4.112 ( 0.099 20.742 0.401) 20.746 4.118 ( 0.009 18.201 0.103) 18.202 4.130 ( -0.186 3.728 0.247) 3.741 4.135 ( -0.277 3.933 -0.198) 3.948 4.859 ( 0.266 -31.026 2.674) 31.142 4.873 ( -0.318 -28.771 1.359) 28.805 4.887 ( 0.175 -28.368 -0.055) 28.368 4.894 ( -0.129 -27.114 -0.850) 27.128 5.066 ( 0.438 8.350 3.884) 9.219 5.081 ( -0.068 9.177 3.477) 9.814 5.150 ( 0.219 9.311 -3.181) 9.842 5.154 ( 0.179 8.626 -2.832) 9.080 5.340 ( -0.067 31.379 -0.082) 31.379 5.345 ( -0.211 32.010 -0.540) 32.015 5.466 ( 0.174 1.047 0.808) 1.334 5.479 ( -0.329 -0.881 -0.451) 1.043 5.555 ( -0.280 -7.577 -0.364) 7.591 5.560 ( -0.434 -4.924 -1.013) 5.046 5.643 ( 0.186 9.472 -0.582) 9.491 5.658 ( -0.397 7.177 -2.017) 7.466 6.086 ( 0.562 -5.599 0.404) 5.642 6.095 ( 0.210 -7.952 -0.510) 7.971 6.363 ( -0.131 -22.043 0.038) 22.044 6.367 ( -0.201 -18.886 -0.337) 18.890 6.486 ( 1.879 -18.480 0.016) 18.575 6.491 ( 1.990 -17.967 -0.504) 18.083 6.590 ( -1.992 -14.181 0.981) 14.354 6.600 ( -2.178 -14.030 -0.043) 14.198 7.378 ( 1.674 -1.868 0.400) 2.540 7.385 ( 1.750 -2.546 -0.341) 3.108 7.454 ( -1.385 -1.005 0.895) 1.931 7.469 ( -1.640 -2.214 -0.614) 2.823 7.575 ( 1.258 -0.786 0.029) 1.484 7.586 ( 1.237 -1.743 -1.019) 2.368 7.633 ( -0.901 -1.424 0.363) 1.724 7.645 ( -1.043 -2.370 -0.690) 2.680 7.692 ( 1.101 0.875 0.436) 1.472 7.701 ( 1.075 0.441 -0.377) 1.222 7.773 ( -0.573 -1.426 0.653) 1.670 7.783 ( -0.662 -1.809 -0.462) 1.981 7.847 ( 1.548 0.654 0.735) 1.834 7.855 ( 1.684 0.039 -0.019) 1.685 7.903 ( -0.367 3.323 0.590) 3.395 7.909 ( -0.336 2.576 -0.089) 2.599 7.950 ( 0.595 -0.772 1.201) 1.547 7.958 ( 0.673 -1.367 0.324) 1.558 8.035 ( -2.254 0.138 0.631) 2.345 8.040 ( -2.045 -0.298 0.106) 2.069 8.519 ( 0.767 -0.155 -0.120) 0.791 8.523 ( 0.859 -0.534 -0.540) 1.147 8.574 ( -1.369 -0.862 -0.049) 1.619 8.579 ( -1.299 -1.312 -0.519) 1.918 8.914 ( 0.001 3.080 0.157) 3.084 8.919 ( -0.184 3.014 -0.295) 3.034 8.930 ( 0.120 1.603 0.220) 1.622 8.933 ( 0.051 1.657 0.023) 1.658 9.249 ( 0.094 -1.303 1.180) 1.761 9.266 ( 0.193 -2.246 -0.335) 2.279 9.274 ( -0.084 -2.273 0.649) 2.365 9.292 ( 0.012 -3.353 -0.969) 3.490 9.536 ( 0.117 0.010 -0.221) 0.250 9.538 ( 0.110 -0.392 -0.394) 0.566 9.578 ( 0.130 -2.276 0.206) 2.289 9.586 ( -0.119 -2.819 -0.521) 2.870 10.600 ( -0.050 2.771 0.055) 2.772 10.602 ( -0.065 2.632 -0.007) 2.633 10.604 ( 0.028 2.180 -0.123) 2.184 10.605 ( -0.029 2.233 -0.152) 2.238 10.658 ( 0.042 4.069 -0.399) 4.089 10.660 ( 0.005 3.976 -0.550) 4.014 10.767 ( -0.035 -5.424 -0.243) 5.429 10.768 ( -0.044 -5.415 -0.307) 5.424 10.959 ( 0.156 3.998 0.607) 4.046 10.964 ( -0.061 4.002 0.049) 4.003 11.044 ( 0.120 -3.924 0.426) 3.949 11.048 ( -0.046 -3.816 0.005) 3.816 11.425 ( 0.026 4.527 0.135) 4.529 11.426 ( -0.014 4.490 0.017) 4.490 11.461 ( 0.022 1.206 0.081) 1.209 11.462 ( -0.019 1.190 -0.024) 1.190 11.642 ( 0.042 2.305 -0.021) 2.306 11.642 ( 0.021 2.080 -0.070) 2.081 11.655 ( 0.025 1.515 0.175) 1.525 11.658 ( -0.068 1.486 -0.076) 1.489 11.772 ( 0.206 8.369 0.441) 8.383 11.778 ( -0.045 8.106 -0.161) 8.108 11.816 ( -0.101 8.729 -0.384) 8.738 11.818 ( -0.136 8.658 -0.456) 8.671 11.928 ( 0.049 -5.274 -0.004) 5.274 11.928 ( 0.035 -5.083 -0.049) 5.083 12.001 ( -0.039 -7.578 0.076) 7.578 12.002 ( -0.089 -7.756 -0.082) 7.757 12.124 ( 0.695 -1.540 -0.065) 1.691 12.125 ( 0.633 -1.837 -0.188) 1.952 12.153 ( -0.569 -1.657 0.105) 1.755 12.159 ( -0.640 -1.599 -0.399) 1.768 12.196 ( 0.145 -1.970 0.336) 2.004 12.198 ( 0.227 -2.398 0.054) 2.410 12.207 ( -0.282 -2.010 0.115) 2.033 12.210 ( -0.206 -2.294 -0.061) 2.304 12.410 ( 0.081 1.164 0.499) 1.269 12.414 ( -0.055 1.381 0.175) 1.393 12.439 ( 0.072 -1.432 0.569) 1.543 12.444 ( -0.119 -1.515 0.146) 1.527 12.500 ( 0.116 1.364 -0.441) 1.438 12.501 ( 0.111 1.204 -0.525) 1.318 12.528 ( -0.034 -0.460 -0.032) 0.462 12.530 ( -0.096 -0.581 -0.199) 0.622 12.668 ( 0.676 1.332 0.312) 1.526 12.676 ( 0.481 0.703 -0.476) 0.975 12.740 ( -0.622 -2.088 0.604) 2.261 12.746 ( -0.776 -2.582 0.092) 2.698 12.844 ( 0.250 8.378 1.042) 8.446 12.856 ( -0.230 8.103 0.067) 8.107 12.871 ( 0.373 9.552 -0.042) 9.559 12.878 ( 0.099 10.431 -0.731) 10.457 12.916 ( 0.135 2.390 0.568) 2.460 12.924 ( -0.306 1.692 0.096) 1.722 12.937 ( -0.213 4.054 0.826) 4.143 12.938 ( -0.177 6.130 0.984) 6.211 12.949 ( 0.279 1.636 -0.196) 1.671 12.955 ( 0.039 3.270 -0.416) 3.296 13.006 ( 0.221 1.432 0.381) 1.498 13.011 ( 0.257 0.305 0.253) 0.472 13.017 ( 0.063 1.127 -0.255) 1.157 13.020 ( -0.191 0.930 -0.752) 1.211 13.054 ( -0.088 0.527 0.081) 0.541 13.061 ( -0.267 0.832 -0.514) 1.014 13.135 ( 0.345 0.122 1.485) 1.529 13.150 ( -0.270 -0.572 1.285) 1.433 13.168 ( 0.236 -0.362 -1.743) 1.795 13.179 ( -0.196 -1.885 -1.489) 2.410 13.237 ( 0.090 -10.788 0.645) 10.808 13.241 ( -0.056 -10.157 0.286) 10.161 13.263 ( -0.020 -17.773 -0.584) 17.783 13.264 ( -0.051 -17.744 -0.723) 17.758 13.420 ( 0.038 -14.302 0.185) 14.303 13.423 ( -0.072 -14.420 -0.059) 14.420 13.487 ( -0.016 -16.032 -0.245) 16.034 13.489 ( -0.096 -16.197 -0.427) 16.203 ======================= Grid point 62 (27/27) ======================= q-point: (-0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( -1.225 2.394 0.714) 2.782 0.925 ( 1.225 2.394 0.714) 2.782 0.951 ( -0.421 0.345 -1.095) 1.223 0.951 ( 0.421 0.345 -1.095) 1.223 1.110 ( -1.913 3.389 1.256) 4.090 1.110 ( 1.913 3.389 1.256) 4.090 1.138 ( -1.727 1.076 -1.548) 2.557 1.138 ( 1.727 1.076 -1.548) 2.557 1.251 ( -0.518 4.212 -0.798) 4.318 1.251 ( 0.518 4.212 -0.798) 4.318 1.324 ( -0.939 -1.393 0.116) 1.684 1.324 ( 0.939 -1.393 0.116) 1.684 1.403 ( -0.969 -1.142 -0.636) 1.628 1.403 ( 0.969 -1.142 -0.636) 1.628 1.446 ( -0.870 -4.935 -0.035) 5.012 1.446 ( 0.870 -4.935 -0.035) 5.012 1.588 ( -1.013 9.810 -0.185) 9.864 1.588 ( 1.013 9.810 -0.185) 9.864 1.638 ( -0.898 7.543 -0.697) 7.628 1.638 ( 0.898 7.543 -0.697) 7.628 1.815 ( -2.275 -3.821 1.943) 4.853 1.815 ( 2.275 -3.821 1.943) 4.853 1.888 ( -1.867 -8.642 -1.638) 8.992 1.888 ( 1.867 -8.642 -1.638) 8.992 2.195 ( -1.126 3.833 3.117) 5.067 2.195 ( 1.126 3.833 3.117) 5.067 2.319 ( -2.355 -4.281 -1.169) 5.024 2.319 ( 2.355 -4.281 -1.169) 5.024 2.431 ( -0.866 -3.566 -0.165) 3.673 2.431 ( 0.866 -3.566 -0.165) 3.673 2.456 ( -0.277 -6.408 -1.400) 6.565 2.456 ( 0.277 -6.408 -1.400) 6.565 2.713 ( -0.876 0.493 1.110) 1.498 2.713 ( 0.876 0.493 1.110) 1.498 2.784 ( -0.720 -6.206 -1.573) 6.443 2.784 ( 0.720 -6.206 -1.573) 6.443 2.851 ( -0.312 2.763 -0.693) 2.865 2.851 ( 0.312 2.763 -0.693) 2.865 2.895 ( -0.105 -1.659 -0.367) 1.703 2.895 ( 0.105 -1.659 -0.367) 1.703 3.323 ( -0.813 -0.056 -0.323) 0.877 3.323 ( 0.813 -0.056 -0.323) 0.877 3.331 ( -0.919 -2.100 -0.571) 2.362 3.331 ( 0.919 -2.100 -0.571) 2.362 3.604 ( -0.904 32.930 0.500) 32.946 3.604 ( 0.904 32.930 0.500) 32.946 3.805 ( -0.298 -2.133 0.545) 2.221 3.805 ( 0.298 -2.133 0.545) 2.221 3.984 ( -0.214 23.992 1.903) 24.069 3.984 ( 0.214 23.992 1.903) 24.069 4.062 ( -0.799 28.198 -1.656) 28.258 4.062 ( 0.799 28.198 -1.656) 28.258 4.115 ( -0.225 17.603 0.321) 17.607 4.115 ( 0.225 17.603 0.321) 17.607 4.129 ( -0.187 4.384 -0.096) 4.389 4.129 ( 0.187 4.384 -0.096) 4.389 4.865 ( -0.387 -29.856 2.049) 29.929 4.865 ( 0.387 -29.856 2.049) 29.929 4.891 ( -0.202 -27.733 -0.424) 27.737 4.891 ( 0.202 -27.733 -0.424) 27.737 5.076 ( -0.460 8.542 3.655) 9.302 5.076 ( 0.460 8.542 3.655) 9.302 5.155 ( -0.138 9.205 -2.975) 9.675 5.155 ( 0.138 9.205 -2.975) 9.675 5.340 ( -0.154 31.612 -0.340) 31.614 5.340 ( 0.154 31.612 -0.340) 31.614 5.471 ( -0.402 0.233 0.134) 0.484 5.471 ( 0.402 0.233 0.134) 0.484 5.553 ( -0.165 -6.544 -0.729) 6.587 5.553 ( 0.165 -6.544 -0.729) 6.587 5.649 ( -0.410 8.518 -1.339) 8.632 5.649 ( 0.410 8.518 -1.339) 8.632 6.095 ( -0.250 -7.082 -0.002) 7.087 6.095 ( 0.250 -7.082 -0.002) 7.087 6.363 ( -0.137 -20.800 -0.328) 20.803 6.363 ( 0.137 -20.800 -0.328) 20.803 6.529 ( -0.792 -14.247 0.254) 14.271 6.529 ( 0.792 -14.247 0.254) 14.271 6.554 ( -0.933 -17.461 0.122) 17.486 6.554 ( 0.933 -17.461 0.122) 17.486 7.416 ( -1.624 -1.390 0.411) 2.177 7.416 ( 1.624 -1.390 0.411) 2.177 7.430 ( -1.838 -2.512 -0.328) 3.130 7.430 ( 1.838 -2.512 -0.328) 3.130 7.601 ( -0.844 -0.710 -0.155) 1.114 7.601 ( 0.844 -0.710 -0.155) 1.114 7.622 ( -0.890 -2.465 -0.611) 2.691 7.622 ( 0.890 -2.465 -0.611) 2.691 7.713 ( -0.419 1.759 0.159) 1.815 7.713 ( 0.419 1.759 0.159) 1.815 7.767 ( -0.474 -2.928 0.224) 2.975 7.767 ( 0.474 -2.928 0.224) 2.975 7.879 ( -0.905 2.355 0.422) 2.558 7.879 ( 0.905 2.355 0.422) 2.558 7.893 ( -0.832 0.834 0.206) 1.196 7.893 ( 0.832 0.834 0.206) 1.196 7.980 ( -1.727 0.352 0.834) 1.950 7.980 ( 1.727 0.352 0.834) 1.950 7.994 ( -1.614 -1.056 0.232) 1.942 7.994 ( 1.614 -1.056 0.232) 1.942 8.538 ( -0.601 -0.053 -0.251) 0.653 8.538 ( 0.601 -0.053 -0.251) 0.653 8.552 ( -0.613 -1.402 -0.345) 1.569 8.552 ( 0.613 -1.402 -0.345) 1.569 8.915 ( -0.123 3.194 -0.053) 3.197 8.915 ( 0.123 3.194 -0.053) 3.197 8.932 ( -0.062 1.544 0.108) 1.549 8.932 ( 0.062 1.544 0.108) 1.549 9.256 ( -0.573 -0.941 0.511) 1.214 9.256 ( 0.573 -0.941 0.511) 1.214 9.286 ( -0.615 -3.810 -0.217) 3.865 9.286 ( 0.615 -3.810 -0.217) 3.865 9.539 ( -0.079 0.621 -0.108) 0.635 9.539 ( 0.079 0.621 -0.108) 0.635 9.582 ( -0.247 -3.243 -0.370) 3.273 9.582 ( 0.247 -3.243 -0.370) 3.273 10.600 ( -0.052 2.768 0.024) 2.769 10.600 ( 0.052 2.768 0.024) 2.769 10.604 ( -0.031 2.164 -0.143) 2.169 10.604 ( 0.031 2.164 -0.143) 2.169 10.660 ( -0.052 4.001 -0.445) 4.026 10.660 ( 0.052 4.001 -0.445) 4.026 10.767 ( -0.026 -5.398 -0.279) 5.405 10.767 ( 0.026 -5.398 -0.279) 5.405 10.962 ( -0.157 4.019 0.327) 4.035 10.962 ( 0.157 4.019 0.327) 4.035 11.046 ( -0.118 -3.910 0.200) 3.917 11.046 ( 0.118 -3.910 0.200) 3.917 11.425 ( -0.031 4.516 0.069) 4.517 11.425 ( 0.031 4.516 0.069) 4.517 11.462 ( -0.026 1.205 0.030) 1.206 11.462 ( 0.026 1.205 0.030) 1.206 11.642 ( -0.014 2.253 -0.044) 2.253 11.642 ( 0.014 2.253 -0.044) 2.253 11.656 ( -0.070 1.438 0.039) 1.440 11.656 ( 0.070 1.438 0.039) 1.440 11.776 ( -0.202 8.181 0.195) 8.186 11.776 ( 0.202 8.181 0.195) 8.186 11.815 ( -0.054 8.732 -0.486) 8.745 11.815 ( 0.054 8.732 -0.486) 8.745 11.929 ( -0.015 -5.190 -0.015) 5.190 11.929 ( 0.015 -5.190 -0.015) 5.190 12.001 ( -0.049 -7.679 -0.009) 7.679 12.001 ( 0.049 -7.679 -0.009) 7.679 12.139 ( -0.730 -1.439 0.078) 1.615 12.139 ( 0.730 -1.439 0.078) 1.615 12.142 ( -0.896 -1.749 -0.238) 1.980 12.142 ( 0.896 -1.749 -0.238) 1.980 12.200 ( -0.279 -2.305 0.240) 2.334 12.200 ( 0.279 -2.305 0.240) 2.334 12.204 ( -0.266 -2.126 -0.123) 2.146 12.204 ( 0.266 -2.126 -0.123) 2.146 12.412 ( -0.105 1.309 0.356) 1.361 12.412 ( 0.105 1.309 0.356) 1.361 12.441 ( -0.145 -1.546 0.356) 1.593 12.441 ( 0.145 -1.546 0.356) 1.593 12.502 ( -0.056 1.481 -0.477) 1.557 12.502 ( 0.056 1.481 -0.477) 1.557 12.528 ( -0.064 -0.676 -0.112) 0.688 12.528 ( 0.064 -0.676 -0.112) 0.688 12.680 ( -0.274 1.633 0.031) 1.656 12.680 ( 0.274 1.633 0.031) 1.656 12.733 ( -0.207 -3.111 0.165) 3.122 12.733 ( 0.207 -3.111 0.165) 3.122 12.850 ( -0.318 8.409 0.563) 8.434 12.850 ( 0.318 8.409 0.563) 8.434 12.878 ( -0.201 10.390 -0.399) 10.399 12.878 ( 0.201 10.390 -0.399) 10.399 12.919 ( -0.156 2.229 0.209) 2.244 12.919 ( 0.156 2.229 0.209) 2.244 12.935 ( -0.094 4.975 1.233) 5.127 12.935 ( 0.094 4.975 1.233) 5.127 12.954 ( -0.196 1.991 -0.385) 2.038 12.954 ( 0.196 1.991 -0.385) 2.038 13.012 ( -0.310 0.190 -0.193) 0.411 13.012 ( 0.310 0.190 -0.193) 0.411 13.017 ( -0.209 1.659 0.123) 1.676 13.017 ( 0.209 1.659 0.123) 1.676 13.056 ( -0.239 0.679 -0.382) 0.815 13.056 ( 0.239 0.679 -0.382) 0.815 13.143 ( -0.438 -0.136 1.376) 1.450 13.143 ( 0.438 -0.136 1.376) 1.450 13.174 ( -0.318 -1.036 -1.634) 1.961 13.174 ( 0.318 -1.036 -1.634) 1.961 13.239 ( -0.116 -10.572 0.508) 10.585 13.239 ( 0.116 -10.572 0.508) 10.585 13.263 ( -0.035 -17.748 -0.684) 17.762 13.263 ( 0.035 -17.748 -0.684) 17.762 13.421 ( -0.079 -14.388 0.075) 14.389 13.421 ( 0.079 -14.388 0.075) 14.389 13.487 ( -0.058 -16.144 -0.349) 16.148 13.487 ( 0.058 -16.144 -0.349) 16.148 =================== 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 3/19200 10.0 4.249 5.692 4.034 0.000 0.000 -0.000 3/19200 20.0 1.238 2.958 1.353 0.000 0.000 -0.000 3/19200 30.0 0.692 2.808 0.785 0.000 0.000 -0.000 3/19200 40.0 0.483 3.464 0.562 0.000 0.000 -0.000 3/19200 50.0 0.375 4.172 0.445 0.000 0.000 -0.000 3/19200 60.0 0.309 4.662 0.373 0.000 0.000 -0.000 3/19200 70.0 0.265 4.914 0.323 0.000 0.000 -0.000 3/19200 80.0 0.233 4.988 0.286 0.000 0.000 -0.000 3/19200 90.0 0.209 4.949 0.257 0.000 0.000 -0.000 3/19200 100.0 0.190 4.846 0.234 0.000 0.000 -0.000 3/19200 110.0 0.174 4.708 0.215 0.000 0.000 -0.000 3/19200 120.0 0.161 4.554 0.199 0.000 0.000 -0.000 3/19200 130.0 0.150 4.396 0.185 0.000 0.000 -0.000 3/19200 140.0 0.140 4.239 0.173 0.000 0.000 -0.000 3/19200 150.0 0.132 4.087 0.163 0.000 0.000 -0.000 3/19200 160.0 0.124 3.940 0.153 0.000 0.000 -0.000 3/19200 170.0 0.118 3.801 0.145 0.000 0.000 -0.000 3/19200 180.0 0.112 3.668 0.138 0.000 0.000 -0.000 3/19200 190.0 0.106 3.542 0.131 0.000 0.000 -0.000 3/19200 200.0 0.101 3.422 0.125 0.000 0.000 -0.000 3/19200 210.0 0.097 3.309 0.120 0.000 0.000 -0.000 3/19200 220.0 0.093 3.202 0.115 0.000 0.000 -0.000 3/19200 230.0 0.089 3.100 0.110 0.000 0.000 -0.000 3/19200 240.0 0.085 3.004 0.106 0.000 0.000 -0.000 3/19200 250.0 0.082 2.913 0.102 0.000 0.000 -0.000 3/19200 260.0 0.079 2.826 0.098 0.000 0.000 -0.000 3/19200 270.0 0.076 2.744 0.095 0.000 0.000 -0.000 3/19200 280.0 0.074 2.666 0.092 0.000 0.000 -0.000 3/19200 290.0 0.071 2.592 0.089 0.000 0.000 -0.000 3/19200 300.0 0.069 2.521 0.086 0.000 0.000 -0.000 3/19200 310.0 0.067 2.454 0.083 0.000 0.000 -0.000 3/19200 320.0 0.065 2.390 0.081 0.000 0.000 -0.000 3/19200 330.0 0.063 2.329 0.078 0.000 0.000 -0.000 3/19200 340.0 0.061 2.271 0.076 0.000 0.000 -0.000 3/19200 350.0 0.060 2.215 0.074 0.000 0.000 -0.000 3/19200 360.0 0.058 2.162 0.072 0.000 0.000 -0.000 3/19200 370.0 0.056 2.111 0.070 0.000 0.000 -0.000 3/19200 380.0 0.055 2.063 0.068 0.000 0.000 -0.000 3/19200 390.0 0.054 2.016 0.067 0.000 0.000 -0.000 3/19200 400.0 0.052 1.971 0.065 0.000 0.000 -0.000 3/19200 410.0 0.051 1.929 0.064 0.000 0.000 -0.000 3/19200 420.0 0.050 1.887 0.062 0.000 0.000 -0.000 3/19200 430.0 0.049 1.848 0.061 0.000 0.000 -0.000 3/19200 440.0 0.048 1.810 0.059 0.000 0.000 -0.000 3/19200 450.0 0.047 1.773 0.058 0.000 0.000 -0.000 3/19200 460.0 0.046 1.738 0.057 0.000 0.000 -0.000 3/19200 470.0 0.045 1.705 0.056 0.000 0.000 -0.000 3/19200 480.0 0.044 1.672 0.055 0.000 0.000 -0.000 3/19200 490.0 0.043 1.641 0.053 0.000 0.000 -0.000 3/19200 500.0 0.042 1.610 0.052 0.000 0.000 -0.000 3/19200 510.0 0.041 1.581 0.051 0.000 0.000 -0.000 3/19200 520.0 0.040 1.553 0.050 0.000 0.000 -0.000 3/19200 530.0 0.040 1.525 0.049 0.000 0.000 -0.000 3/19200 540.0 0.039 1.499 0.049 0.000 0.000 -0.000 3/19200 550.0 0.038 1.474 0.048 0.000 0.000 -0.000 3/19200 560.0 0.038 1.449 0.047 0.000 0.000 -0.000 3/19200 570.0 0.037 1.425 0.046 0.000 0.000 -0.000 3/19200 580.0 0.036 1.402 0.045 0.000 0.000 -0.000 3/19200 590.0 0.036 1.379 0.045 0.000 0.000 -0.000 3/19200 600.0 0.035 1.358 0.044 0.000 0.000 -0.000 3/19200 610.0 0.035 1.337 0.043 0.000 0.000 -0.000 3/19200 620.0 0.034 1.316 0.042 0.000 0.000 -0.000 3/19200 630.0 0.033 1.296 0.042 0.000 0.000 -0.000 3/19200 640.0 0.033 1.277 0.041 0.000 0.000 -0.000 3/19200 650.0 0.032 1.258 0.040 0.000 0.000 -0.000 3/19200 660.0 0.032 1.240 0.040 0.000 0.000 -0.000 3/19200 670.0 0.031 1.222 0.039 0.000 0.000 -0.000 3/19200 680.0 0.031 1.205 0.039 0.000 0.000 -0.000 3/19200 690.0 0.031 1.189 0.038 0.000 0.000 -0.000 3/19200 700.0 0.030 1.172 0.038 0.000 0.000 -0.000 3/19200 710.0 0.030 1.156 0.037 0.000 0.000 -0.000 3/19200 720.0 0.029 1.141 0.037 0.000 0.000 -0.000 3/19200 730.0 0.029 1.126 0.036 0.000 0.000 -0.000 3/19200 740.0 0.029 1.111 0.036 0.000 0.000 -0.000 3/19200 750.0 0.028 1.097 0.035 0.000 0.000 -0.000 3/19200 760.0 0.028 1.083 0.035 0.000 0.000 -0.000 3/19200 770.0 0.027 1.069 0.034 0.000 0.000 -0.000 3/19200 780.0 0.027 1.056 0.034 0.000 0.000 -0.000 3/19200 790.0 0.027 1.043 0.033 0.000 0.000 -0.000 3/19200 800.0 0.026 1.031 0.033 0.000 0.000 -0.000 3/19200 810.0 0.026 1.018 0.033 0.000 0.000 -0.000 3/19200 820.0 0.026 1.006 0.032 0.000 0.000 -0.000 3/19200 830.0 0.025 0.994 0.032 0.000 0.000 -0.000 3/19200 840.0 0.025 0.983 0.031 0.000 0.000 -0.000 3/19200 850.0 0.025 0.972 0.031 0.000 0.000 -0.000 3/19200 860.0 0.025 0.961 0.031 0.000 0.000 -0.000 3/19200 870.0 0.024 0.950 0.030 0.000 0.000 -0.000 3/19200 880.0 0.024 0.939 0.030 0.000 0.000 -0.000 3/19200 890.0 0.024 0.929 0.030 0.000 0.000 -0.000 3/19200 900.0 0.024 0.919 0.029 0.000 0.000 -0.000 3/19200 910.0 0.023 0.909 0.029 0.000 0.000 -0.000 3/19200 920.0 0.023 0.900 0.029 0.000 0.000 -0.000 3/19200 930.0 0.023 0.890 0.028 0.000 0.000 -0.000 3/19200 940.0 0.023 0.881 0.028 0.000 0.000 -0.000 3/19200 950.0 0.022 0.872 0.028 0.000 0.000 -0.000 3/19200 960.0 0.022 0.863 0.028 0.000 0.000 -0.000 3/19200 970.0 0.022 0.854 0.027 0.000 0.000 -0.000 3/19200 980.0 0.022 0.846 0.027 0.000 0.000 -0.000 3/19200 990.0 0.021 0.837 0.027 0.000 0.000 -0.000 3/19200 1000.0 0.021 0.829 0.026 0.000 0.000 -0.000 3/19200 Thermal conductivity related properties were written into "kappa-m455.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:21:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|