----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:46:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.411183309999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.052907409999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.229381349999997 Atomic positions (fractional): *1 Nd 0.98716422448720 0.71018708072244 0.54733716952276 144.242 *2 Nd 0.65909734812659 0.46631759730949 0.67736544841818 144.242 3 Nd 0.48716422448720 0.71018708072244 0.95266283047724 144.242 4 Nd 0.84090265187341 0.96631759730949 0.67736544841818 144.242 5 Nd 0.51283577551280 0.21018708072244 0.54733716952276 144.242 *6 Nd 0.64109787955873 0.02190188974760 0.93781739500631 144.242 7 Nd 0.51283577551280 0.28981291927756 0.04733716952276 144.242 8 Nd 0.34090265187341 0.96631759730949 0.82263455158182 144.242 9 Nd 0.85890212044127 0.52190188974760 0.93781739500631 144.242 10 Nd 0.35890212044127 0.97809811025240 0.06218260499369 144.242 11 Nd 0.34090265187341 0.53368240269051 0.32263455158182 144.242 12 Nd 0.64109787955873 0.47809811025240 0.43781739500631 144.242 13 Nd 0.01283577551280 0.21018708072244 0.95266283047724 144.242 14 Nd 0.85890212044127 0.97809811025240 0.43781739500631 144.242 15 Nd 0.14109787955873 0.47809811025240 0.06218260499369 144.242 16 Nd 0.01283577551280 0.28981291927756 0.45266283047724 144.242 17 Nd 0.48716422448720 0.78981291927756 0.45266283047724 144.242 18 Nd 0.65909734812659 0.03368240269051 0.17736544841818 144.242 19 Nd 0.15909734812659 0.03368240269051 0.32263455158182 144.242 20 Nd 0.98716422448720 0.78981291927756 0.04733716952276 144.242 21 Nd 0.84090265187341 0.53368240269051 0.17736544841818 144.242 22 Nd 0.35890212044127 0.52190188974760 0.56218260499369 144.242 23 Nd 0.15909734812659 0.46631759730949 0.82263455158182 144.242 24 Nd 0.14109787955873 0.02190188974760 0.56218260499369 144.242 *25 N 0.95020202022171 0.59161326298982 0.06095008983344 14.007 26 N 0.45020202022171 0.59161326298982 0.43904991016656 14.007 27 N 0.04979797977829 0.40838673701018 0.93904991016656 14.007 28 N 0.04979797977829 0.09161326298982 0.43904991016656 14.007 29 N 0.54979797977829 0.40838673701018 0.56095008983344 14.007 30 N 0.95020202022171 0.90838673701018 0.56095008983344 14.007 31 N 0.54979797977829 0.09161326298982 0.06095008983344 14.007 32 N 0.45020202022171 0.90838673701018 0.93904991016656 14.007 *33 Cl 0.47201798723255 0.31102847710520 0.37447107243012 35.453 *34 Cl 0.62917856710660 0.93384570554638 0.33928293571057 35.453 *35 Cl 0.25124330627184 0.78467155531136 0.54458354543944 35.453 *36 Cl 0.89676519750328 0.42263956934434 0.77173278366796 35.453 37 Cl 0.02798201276745 0.68897152289480 0.87447107243011 35.453 *38 Cl 0.83045180126614 0.78717681359134 0.18571918701309 35.453 39 Cl 0.47201798723255 0.18897152289480 0.87447107243011 35.453 40 Cl 0.33045180126614 0.71282318640866 0.81428081298691 35.453 41 Cl 0.52798201276745 0.68897152289480 0.62552892756989 35.453 42 Cl 0.52798201276745 0.81102847710520 0.12552892756989 35.453 43 Cl 0.97201798723255 0.18897152289480 0.62552892756989 35.453 *44 Cl 0.35790620759256 0.46927626768505 0.94619801693028 35.453 45 Cl 0.39676519750328 0.42263956934434 0.72826721633204 35.453 46 Cl 0.37082143289340 0.43384570554638 0.16071706428943 35.453 47 Cl 0.12917856710660 0.56615429445362 0.66071706428943 35.453 48 Cl 0.37082143289340 0.06615429445362 0.66071706428943 35.453 49 Cl 0.97201798723255 0.31102847710520 0.12552892756989 35.453 50 Cl 0.25124330627184 0.71532844468864 0.04458354543944 35.453 51 Cl 0.64209379240744 0.53072373231495 0.05380198306972 35.453 52 Cl 0.16954819873386 0.21282318640866 0.81428081298691 35.453 53 Cl 0.60323480249672 0.57736043065566 0.27173278366796 35.453 54 Cl 0.89676519750328 0.07736043065566 0.27173278366796 35.453 55 Cl 0.10323480249672 0.57736043065566 0.22826721633204 35.453 56 Cl 0.16954819873386 0.28717681359134 0.31428081298691 35.453 57 Cl 0.74875669372816 0.21532844468864 0.45541645456056 35.453 58 Cl 0.74875669372816 0.28467155531136 0.95541645456056 35.453 59 Cl 0.87082143289340 0.43384570554638 0.33928293571057 35.453 60 Cl 0.83045180126614 0.71282318640866 0.68571918701309 35.453 61 Cl 0.35790620759256 0.03072373231495 0.44619801693028 35.453 62 Cl 0.02798201276745 0.81102847710520 0.37447107243012 35.453 63 Cl 0.75124330627184 0.71532844468864 0.45541645456056 35.453 64 Cl 0.60323480249672 0.92263956934434 0.77173278366796 35.453 65 Cl 0.64209379240744 0.96927626768505 0.55380198306972 35.453 66 Cl 0.85790620759256 0.03072373231495 0.05380198306972 35.453 67 Cl 0.66954819873386 0.28717681359134 0.18571918701309 35.453 68 Cl 0.62917856710660 0.56615429445362 0.83928293571057 35.453 69 Cl 0.12917856710660 0.93384570554638 0.16071706428943 35.453 70 Cl 0.87082143289340 0.06615429445362 0.83928293571057 35.453 71 Cl 0.75124330627184 0.78467155531136 0.95541645456056 35.453 72 Cl 0.24875669372816 0.28467155531136 0.54458354543944 35.453 73 Cl 0.14209379240744 0.53072373231495 0.44619801693028 35.453 74 Cl 0.14209379240744 0.96927626768505 0.94619801693028 35.453 75 Cl 0.33045180126614 0.78717681359134 0.31428081298691 35.453 76 Cl 0.10323480249672 0.92263956934434 0.72826721633204 35.453 77 Cl 0.66954819873386 0.21282318640866 0.68571918701309 35.453 78 Cl 0.39676519750328 0.07736043065566 0.22826721633204 35.453 79 Cl 0.85790620759256 0.46927626768505 0.55380198306972 35.453 80 Cl 0.24875669372816 0.21532844468864 0.04458354543944 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.411183309999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.052907409999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.229381349999997 Atomic positions (fractional): *1 Nd 0.98716422448720 0.71018708072244 0.54733716952276 144.242 > 1 *2 Nd 0.65909734812659 0.46631759730949 0.67736544841818 144.242 > 2 3 Nd 0.48716422448720 0.71018708072244 0.95266283047724 144.242 > 3 4 Nd 0.84090265187341 0.96631759730949 0.67736544841818 144.242 > 4 5 Nd 0.51283577551280 0.21018708072244 0.54733716952276 144.242 > 5 *6 Nd 0.64109787955873 0.02190188974760 0.93781739500631 144.242 > 6 7 Nd 0.51283577551280 0.28981291927756 0.04733716952276 144.242 > 7 8 Nd 0.34090265187341 0.96631759730949 0.82263455158182 144.242 > 8 9 Nd 0.85890212044127 0.52190188974760 0.93781739500631 144.242 > 9 10 Nd 0.35890212044127 0.97809811025240 0.06218260499369 144.242 > 10 11 Nd 0.34090265187341 0.53368240269051 0.32263455158182 144.242 > 11 12 Nd 0.64109787955873 0.47809811025240 0.43781739500631 144.242 > 12 13 Nd 0.01283577551280 0.21018708072244 0.95266283047724 144.242 > 13 14 Nd 0.85890212044127 0.97809811025240 0.43781739500631 144.242 > 14 15 Nd 0.14109787955873 0.47809811025240 0.06218260499369 144.242 > 15 16 Nd 0.01283577551280 0.28981291927756 0.45266283047724 144.242 > 16 17 Nd 0.48716422448720 0.78981291927756 0.45266283047724 144.242 > 17 18 Nd 0.65909734812659 0.03368240269051 0.17736544841818 144.242 > 18 19 Nd 0.15909734812659 0.03368240269051 0.32263455158182 144.242 > 19 20 Nd 0.98716422448720 0.78981291927756 0.04733716952276 144.242 > 20 21 Nd 0.84090265187341 0.53368240269051 0.17736544841818 144.242 > 21 22 Nd 0.35890212044127 0.52190188974760 0.56218260499369 144.242 > 22 23 Nd 0.15909734812659 0.46631759730949 0.82263455158182 144.242 > 23 24 Nd 0.14109787955873 0.02190188974760 0.56218260499369 144.242 > 24 *25 N 0.95020202022171 0.59161326298982 0.06095008983344 14.007 > 25 26 N 0.45020202022171 0.59161326298982 0.43904991016656 14.007 > 26 27 N 0.04979797977829 0.40838673701018 0.93904991016656 14.007 > 27 28 N 0.04979797977829 0.09161326298982 0.43904991016656 14.007 > 28 29 N 0.54979797977829 0.40838673701018 0.56095008983344 14.007 > 29 30 N 0.95020202022171 0.90838673701018 0.56095008983344 14.007 > 30 31 N 0.54979797977829 0.09161326298982 0.06095008983344 14.007 > 31 32 N 0.45020202022171 0.90838673701018 0.93904991016656 14.007 > 32 *33 Cl 0.47201798723255 0.31102847710520 0.37447107243012 35.453 > 33 *34 Cl 0.62917856710660 0.93384570554638 0.33928293571057 35.453 > 34 *35 Cl 0.25124330627184 0.78467155531136 0.54458354543944 35.453 > 35 *36 Cl 0.89676519750328 0.42263956934434 0.77173278366796 35.453 > 36 37 Cl 0.02798201276745 0.68897152289480 0.87447107243011 35.453 > 37 *38 Cl 0.83045180126614 0.78717681359134 0.18571918701309 35.453 > 38 39 Cl 0.47201798723255 0.18897152289480 0.87447107243011 35.453 > 39 40 Cl 0.33045180126614 0.71282318640866 0.81428081298691 35.453 > 40 41 Cl 0.52798201276745 0.68897152289480 0.62552892756989 35.453 > 41 42 Cl 0.52798201276745 0.81102847710520 0.12552892756989 35.453 > 42 43 Cl 0.97201798723255 0.18897152289480 0.62552892756989 35.453 > 43 *44 Cl 0.35790620759256 0.46927626768505 0.94619801693028 35.453 > 44 45 Cl 0.39676519750328 0.42263956934434 0.72826721633204 35.453 > 45 46 Cl 0.37082143289340 0.43384570554638 0.16071706428943 35.453 > 46 47 Cl 0.12917856710660 0.56615429445362 0.66071706428943 35.453 > 47 48 Cl 0.37082143289340 0.06615429445362 0.66071706428943 35.453 > 48 49 Cl 0.97201798723255 0.31102847710520 0.12552892756989 35.453 > 49 50 Cl 0.25124330627184 0.71532844468864 0.04458354543944 35.453 > 50 51 Cl 0.64209379240744 0.53072373231495 0.05380198306972 35.453 > 51 52 Cl 0.16954819873386 0.21282318640866 0.81428081298691 35.453 > 52 53 Cl 0.60323480249672 0.57736043065566 0.27173278366796 35.453 > 53 54 Cl 0.89676519750328 0.07736043065566 0.27173278366796 35.453 > 54 55 Cl 0.10323480249672 0.57736043065566 0.22826721633204 35.453 > 55 56 Cl 0.16954819873386 0.28717681359134 0.31428081298691 35.453 > 56 57 Cl 0.74875669372816 0.21532844468864 0.45541645456056 35.453 > 57 58 Cl 0.74875669372816 0.28467155531136 0.95541645456056 35.453 > 58 59 Cl 0.87082143289340 0.43384570554638 0.33928293571057 35.453 > 59 60 Cl 0.83045180126614 0.71282318640866 0.68571918701309 35.453 > 60 61 Cl 0.35790620759256 0.03072373231495 0.44619801693028 35.453 > 61 62 Cl 0.02798201276745 0.81102847710520 0.37447107243012 35.453 > 62 63 Cl 0.75124330627184 0.71532844468864 0.45541645456056 35.453 > 63 64 Cl 0.60323480249672 0.92263956934434 0.77173278366796 35.453 > 64 65 Cl 0.64209379240744 0.96927626768505 0.55380198306972 35.453 > 65 66 Cl 0.85790620759256 0.03072373231495 0.05380198306972 35.453 > 66 67 Cl 0.66954819873386 0.28717681359134 0.18571918701309 35.453 > 67 68 Cl 0.62917856710660 0.56615429445362 0.83928293571057 35.453 > 68 69 Cl 0.12917856710660 0.93384570554638 0.16071706428943 35.453 > 69 70 Cl 0.87082143289340 0.06615429445362 0.83928293571057 35.453 > 70 71 Cl 0.75124330627184 0.78467155531136 0.95541645456056 35.453 > 71 72 Cl 0.24875669372816 0.28467155531136 0.54458354543944 35.453 > 72 73 Cl 0.14209379240744 0.53072373231495 0.44619801693028 35.453 > 73 74 Cl 0.14209379240744 0.96927626768505 0.94619801693028 35.453 > 74 75 Cl 0.33045180126614 0.78717681359134 0.31428081298691 35.453 > 75 76 Cl 0.10323480249672 0.92263956934434 0.72826721633204 35.453 > 76 77 Cl 0.66954819873386 0.21282318640866 0.68571918701309 35.453 > 77 78 Cl 0.39676519750328 0.07736043065566 0.22826721633204 35.453 > 78 79 Cl 0.85790620759256 0.46927626768505 0.55380198306972 35.453 > 79 80 Cl 0.24875669372816 0.21532844468864 0.04458354543944 35.453 > 80 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.411183309999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.052907409999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.229381349999997 Atomic positions (fractional): *1 Nd 0.98716422448720 0.71018708072244 0.54733716952276 144.242 > 1 *2 Nd 0.65909734812659 0.46631759730949 0.67736544841818 144.242 > 2 3 Nd 0.48716422448720 0.71018708072244 0.95266283047724 144.242 > 3 4 Nd 0.84090265187341 0.96631759730949 0.67736544841818 144.242 > 4 5 Nd 0.51283577551280 0.21018708072244 0.54733716952276 144.242 > 5 *6 Nd 0.64109787955873 0.02190188974760 0.93781739500631 144.242 > 6 7 Nd 0.51283577551280 0.28981291927756 0.04733716952276 144.242 > 7 8 Nd 0.34090265187341 0.96631759730949 0.82263455158182 144.242 > 8 9 Nd 0.85890212044127 0.52190188974760 0.93781739500631 144.242 > 9 10 Nd 0.35890212044127 0.97809811025240 0.06218260499369 144.242 > 10 11 Nd 0.34090265187341 0.53368240269051 0.32263455158182 144.242 > 11 12 Nd 0.64109787955873 0.47809811025240 0.43781739500631 144.242 > 12 13 Nd 0.01283577551280 0.21018708072244 0.95266283047724 144.242 > 13 14 Nd 0.85890212044127 0.97809811025240 0.43781739500631 144.242 > 14 15 Nd 0.14109787955873 0.47809811025240 0.06218260499369 144.242 > 15 16 Nd 0.01283577551280 0.28981291927756 0.45266283047724 144.242 > 16 17 Nd 0.48716422448720 0.78981291927756 0.45266283047724 144.242 > 17 18 Nd 0.65909734812659 0.03368240269051 0.17736544841818 144.242 > 18 19 Nd 0.15909734812659 0.03368240269051 0.32263455158182 144.242 > 19 20 Nd 0.98716422448720 0.78981291927756 0.04733716952276 144.242 > 20 21 Nd 0.84090265187341 0.53368240269051 0.17736544841818 144.242 > 21 22 Nd 0.35890212044127 0.52190188974760 0.56218260499369 144.242 > 22 23 Nd 0.15909734812659 0.46631759730949 0.82263455158182 144.242 > 23 24 Nd 0.14109787955873 0.02190188974760 0.56218260499369 144.242 > 24 *25 N 0.95020202022171 0.59161326298982 0.06095008983344 14.007 > 25 26 N 0.45020202022171 0.59161326298982 0.43904991016656 14.007 > 26 27 N 0.04979797977829 0.40838673701018 0.93904991016656 14.007 > 27 28 N 0.04979797977829 0.09161326298982 0.43904991016656 14.007 > 28 29 N 0.54979797977829 0.40838673701018 0.56095008983344 14.007 > 29 30 N 0.95020202022171 0.90838673701018 0.56095008983344 14.007 > 30 31 N 0.54979797977829 0.09161326298982 0.06095008983344 14.007 > 31 32 N 0.45020202022171 0.90838673701018 0.93904991016656 14.007 > 32 *33 Cl 0.47201798723255 0.31102847710520 0.37447107243012 35.453 > 33 *34 Cl 0.62917856710660 0.93384570554638 0.33928293571057 35.453 > 34 *35 Cl 0.25124330627184 0.78467155531136 0.54458354543944 35.453 > 35 *36 Cl 0.89676519750328 0.42263956934434 0.77173278366796 35.453 > 36 37 Cl 0.02798201276745 0.68897152289480 0.87447107243011 35.453 > 37 *38 Cl 0.83045180126614 0.78717681359134 0.18571918701309 35.453 > 38 39 Cl 0.47201798723255 0.18897152289480 0.87447107243011 35.453 > 39 40 Cl 0.33045180126614 0.71282318640866 0.81428081298691 35.453 > 40 41 Cl 0.52798201276745 0.68897152289480 0.62552892756989 35.453 > 41 42 Cl 0.52798201276745 0.81102847710520 0.12552892756989 35.453 > 42 43 Cl 0.97201798723255 0.18897152289480 0.62552892756989 35.453 > 43 *44 Cl 0.35790620759256 0.46927626768505 0.94619801693028 35.453 > 44 45 Cl 0.39676519750328 0.42263956934434 0.72826721633204 35.453 > 45 46 Cl 0.37082143289340 0.43384570554638 0.16071706428943 35.453 > 46 47 Cl 0.12917856710660 0.56615429445362 0.66071706428943 35.453 > 47 48 Cl 0.37082143289340 0.06615429445362 0.66071706428943 35.453 > 48 49 Cl 0.97201798723255 0.31102847710520 0.12552892756989 35.453 > 49 50 Cl 0.25124330627184 0.71532844468864 0.04458354543944 35.453 > 50 51 Cl 0.64209379240744 0.53072373231495 0.05380198306972 35.453 > 51 52 Cl 0.16954819873386 0.21282318640866 0.81428081298691 35.453 > 52 53 Cl 0.60323480249672 0.57736043065566 0.27173278366796 35.453 > 53 54 Cl 0.89676519750328 0.07736043065566 0.27173278366796 35.453 > 54 55 Cl 0.10323480249672 0.57736043065566 0.22826721633204 35.453 > 55 56 Cl 0.16954819873386 0.28717681359134 0.31428081298691 35.453 > 56 57 Cl 0.74875669372816 0.21532844468864 0.45541645456056 35.453 > 57 58 Cl 0.74875669372816 0.28467155531136 0.95541645456056 35.453 > 58 59 Cl 0.87082143289340 0.43384570554638 0.33928293571057 35.453 > 59 60 Cl 0.83045180126614 0.71282318640866 0.68571918701309 35.453 > 60 61 Cl 0.35790620759256 0.03072373231495 0.44619801693028 35.453 > 61 62 Cl 0.02798201276745 0.81102847710520 0.37447107243012 35.453 > 62 63 Cl 0.75124330627184 0.71532844468864 0.45541645456056 35.453 > 63 64 Cl 0.60323480249672 0.92263956934434 0.77173278366796 35.453 > 64 65 Cl 0.64209379240744 0.96927626768505 0.55380198306972 35.453 > 65 66 Cl 0.85790620759256 0.03072373231495 0.05380198306972 35.453 > 66 67 Cl 0.66954819873386 0.28717681359134 0.18571918701309 35.453 > 67 68 Cl 0.62917856710660 0.56615429445362 0.83928293571057 35.453 > 68 69 Cl 0.12917856710660 0.93384570554638 0.16071706428943 35.453 > 69 70 Cl 0.87082143289340 0.06615429445362 0.83928293571057 35.453 > 70 71 Cl 0.75124330627184 0.78467155531136 0.95541645456056 35.453 > 71 72 Cl 0.24875669372816 0.28467155531136 0.54458354543944 35.453 > 72 73 Cl 0.14209379240744 0.53072373231495 0.44619801693028 35.453 > 73 74 Cl 0.14209379240744 0.96927626768505 0.94619801693028 35.453 > 74 75 Cl 0.33045180126614 0.78717681359134 0.31428081298691 35.453 > 75 76 Cl 0.10323480249672 0.92263956934434 0.72826721633204 35.453 > 76 77 Cl 0.66954819873386 0.21282318640866 0.68571918701309 35.453 > 77 78 Cl 0.39676519750328 0.07736043065566 0.22826721633204 35.453 > 78 79 Cl 0.85790620759256 0.46927626768505 0.55380198306972 35.453 > 79 80 Cl 0.24875669372816 0.21532844468864 0.04458354543944 35.453 > 80 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4039923 0.0000000 0.0000000 0.0000000 4.4443193 0.0000000 0.0000000 0.0000000 4.2748245 -------------------------- Born effective charges -------------------------- 1 Nd 3.6950144 -0.2637896 -0.0305576 -0.4009176 4.8970240 -0.1704187 -0.0450403 -0.1497260 2.9390194 2 Nd 4.0490700 0.2815977 0.8151811 0.3668458 3.5918036 0.6664459 0.7261906 0.3629723 4.5865611 3 Nd 3.6950144 -0.2637896 0.0305576 -0.4009176 4.8970240 0.1704187 0.0450403 0.1497260 2.9390194 4 Nd 4.0490700 -0.2815977 -0.8151811 -0.3668458 3.5918036 0.6664459 -0.7261906 0.3629723 4.5865611 5 Nd 3.6950144 0.2637896 0.0305576 0.4009176 4.8970240 -0.1704187 0.0450403 -0.1497260 2.9390194 6 Nd 3.9939587 0.1940579 -0.3384845 0.3220284 3.4269359 0.3343286 -0.3329530 0.4336982 3.5377106 7 Nd 3.6950144 -0.2637896 0.0305576 -0.4009176 4.8970240 0.1704187 0.0450403 0.1497260 2.9390194 8 Nd 4.0490700 -0.2815977 0.8151811 -0.3668458 3.5918036 -0.6664459 0.7261906 -0.3629723 4.5865611 9 Nd 3.9939587 -0.1940579 0.3384845 -0.3220284 3.4269359 0.3343286 0.3329530 0.4336982 3.5377106 10 Nd 3.9939587 0.1940579 -0.3384845 0.3220284 3.4269359 0.3343286 -0.3329530 0.4336982 3.5377106 11 Nd 4.0490700 0.2815977 0.8151811 0.3668458 3.5918036 0.6664459 0.7261906 0.3629723 4.5865611 12 Nd 3.9939587 -0.1940579 -0.3384845 -0.3220284 3.4269359 -0.3343286 -0.3329530 -0.4336982 3.5377106 13 Nd 3.6950144 0.2637896 -0.0305576 0.4009176 4.8970240 0.1704187 -0.0450403 0.1497260 2.9390194 14 Nd 3.9939587 0.1940579 0.3384845 0.3220284 3.4269359 -0.3343286 0.3329530 -0.4336982 3.5377106 15 Nd 3.9939587 -0.1940579 0.3384845 -0.3220284 3.4269359 0.3343286 0.3329530 0.4336982 3.5377106 16 Nd 3.6950144 -0.2637896 -0.0305576 -0.4009176 4.8970240 -0.1704187 -0.0450403 -0.1497260 2.9390194 17 Nd 3.6950144 0.2637896 0.0305576 0.4009176 4.8970240 -0.1704187 0.0450403 -0.1497260 2.9390194 18 Nd 4.0490700 -0.2815977 0.8151811 -0.3668458 3.5918036 -0.6664459 0.7261906 -0.3629723 4.5865611 19 Nd 4.0490700 -0.2815977 -0.8151811 -0.3668458 3.5918036 0.6664459 -0.7261906 0.3629723 4.5865611 20 Nd 3.6950144 0.2637896 -0.0305576 0.4009176 4.8970240 0.1704187 -0.0450403 0.1497260 2.9390194 21 Nd 4.0490700 0.2815977 -0.8151811 0.3668458 3.5918036 -0.6664459 -0.7261906 -0.3629723 4.5865611 22 Nd 3.9939587 -0.1940579 -0.3384845 -0.3220284 3.4269359 -0.3343286 -0.3329530 -0.4336982 3.5377106 23 Nd 4.0490700 0.2815977 -0.8151811 0.3668458 3.5918036 -0.6664459 -0.7261906 -0.3629723 4.5865611 24 Nd 3.9939587 0.1940579 0.3384845 0.3220284 3.4269359 -0.3343286 0.3329530 -0.4336982 3.5377106 25 N -2.8752327 -0.0797975 0.2570935 -0.1440579 -3.7977497 0.1259194 0.2949305 0.0760173 -3.3860589 26 N -2.8752327 -0.0797975 -0.2570935 -0.1440579 -3.7977497 -0.1259194 -0.2949305 -0.0760173 -3.3860589 27 N -2.8752327 -0.0797975 0.2570935 -0.1440579 -3.7977497 0.1259194 0.2949305 0.0760173 -3.3860589 28 N -2.8752327 0.0797975 0.2570935 0.1440579 -3.7977497 -0.1259194 0.2949305 -0.0760173 -3.3860589 29 N -2.8752327 -0.0797975 -0.2570935 -0.1440579 -3.7977497 -0.1259194 -0.2949305 -0.0760173 -3.3860589 30 N -2.8752327 0.0797975 0.2570935 0.1440579 -3.7977497 -0.1259194 0.2949305 -0.0760173 -3.3860589 31 N -2.8752327 0.0797975 -0.2570935 0.1440579 -3.7977497 0.1259194 -0.2949305 0.0760173 -3.3860589 32 N -2.8752327 0.0797975 -0.2570935 0.1440579 -3.7977497 0.1259194 -0.2949305 0.0760173 -3.3860589 33 Cl -1.1063079 0.0059001 -0.3686697 0.0151597 -1.4731145 0.2363729 -0.2919647 0.2825864 -1.1724371 34 Cl -1.2945056 -0.3282365 -0.1084570 -0.4326067 -1.0667169 0.5895108 0.0085761 0.5351529 -1.9760070 35 Cl -1.9663284 0.3690179 0.3796327 0.3849952 -1.5432957 -0.0501637 0.3878355 0.0284443 -0.6201779 36 Cl -1.8958839 -0.0347512 -0.6049698 0.0366650 -0.7378840 -0.0946737 -0.8046092 -0.1283285 -1.7206758 37 Cl -1.1063079 0.0059001 0.3686697 0.0151597 -1.4731145 -0.2363729 0.2919647 -0.2825864 -1.1724371 38 Cl -1.0189539 0.3586667 0.3778045 0.3341639 -1.8383221 0.0228564 0.3235265 0.0447045 -1.0262527 39 Cl -1.1063079 -0.0059001 -0.3686697 -0.0151597 -1.4731145 -0.2363729 -0.2919647 -0.2825864 -1.1724371 40 Cl -1.0189539 -0.3586667 -0.3778045 -0.3341639 -1.8383221 0.0228564 -0.3235265 0.0447045 -1.0262527 41 Cl -1.1063079 0.0059001 -0.3686697 0.0151597 -1.4731145 0.2363729 -0.2919647 0.2825864 -1.1724371 42 Cl -1.1063079 -0.0059001 -0.3686697 -0.0151597 -1.4731145 -0.2363729 -0.2919647 -0.2825864 -1.1724371 43 Cl -1.1063079 -0.0059001 0.3686697 -0.0151597 -1.4731145 0.2363729 0.2919647 0.2825864 -1.1724371 44 Cl -1.5808307 0.0200001 -0.2706216 0.0378214 -1.4586808 0.2209244 -0.2372850 0.1646909 -1.1616817 45 Cl -1.8958839 -0.0347512 0.6049698 0.0366650 -0.7378840 0.0946737 0.8046092 0.1283285 -1.7206758 46 Cl -1.2945056 0.3282365 -0.1084570 0.4326067 -1.0667169 -0.5895108 0.0085761 -0.5351529 -1.9760070 47 Cl -1.2945056 0.3282365 0.1084570 0.4326067 -1.0667169 0.5895108 -0.0085761 0.5351529 -1.9760070 48 Cl -1.2945056 -0.3282365 -0.1084570 -0.4326067 -1.0667169 0.5895108 0.0085761 0.5351529 -1.9760070 49 Cl -1.1063079 0.0059001 0.3686697 0.0151597 -1.4731145 -0.2363729 0.2919647 -0.2825864 -1.1724371 50 Cl -1.9663284 -0.3690179 0.3796327 -0.3849952 -1.5432957 0.0501637 0.3878355 -0.0284443 -0.6201779 51 Cl -1.5808307 0.0200001 -0.2706216 0.0378214 -1.4586808 0.2209244 -0.2372850 0.1646909 -1.1616817 52 Cl -1.0189539 0.3586667 0.3778045 0.3341639 -1.8383221 0.0228564 0.3235265 0.0447045 -1.0262527 53 Cl -1.8958839 -0.0347512 0.6049698 0.0366650 -0.7378840 0.0946737 0.8046092 0.1283285 -1.7206758 54 Cl -1.8958839 0.0347512 -0.6049698 -0.0366650 -0.7378840 0.0946737 -0.8046092 0.1283285 -1.7206758 55 Cl -1.8958839 -0.0347512 -0.6049698 0.0366650 -0.7378840 -0.0946737 -0.8046092 -0.1283285 -1.7206758 56 Cl -1.0189539 -0.3586667 0.3778045 -0.3341639 -1.8383221 -0.0228564 0.3235265 -0.0447045 -1.0262527 57 Cl -1.9663284 0.3690179 0.3796327 0.3849952 -1.5432957 -0.0501637 0.3878355 0.0284443 -0.6201779 58 Cl -1.9663284 -0.3690179 0.3796327 -0.3849952 -1.5432957 0.0501637 0.3878355 -0.0284443 -0.6201779 59 Cl -1.2945056 0.3282365 0.1084570 0.4326067 -1.0667169 0.5895108 -0.0085761 0.5351529 -1.9760070 60 Cl -1.0189539 -0.3586667 0.3778045 -0.3341639 -1.8383221 -0.0228564 0.3235265 -0.0447045 -1.0262527 61 Cl -1.5808307 -0.0200001 -0.2706216 -0.0378214 -1.4586808 -0.2209244 -0.2372850 -0.1646909 -1.1616817 62 Cl -1.1063079 -0.0059001 0.3686697 -0.0151597 -1.4731145 0.2363729 0.2919647 0.2825864 -1.1724371 63 Cl -1.9663284 -0.3690179 -0.3796327 -0.3849952 -1.5432957 -0.0501637 -0.3878355 0.0284443 -0.6201779 64 Cl -1.8958839 0.0347512 0.6049698 -0.0366650 -0.7378840 -0.0946737 0.8046092 -0.1283285 -1.7206758 65 Cl -1.5808307 -0.0200001 -0.2706216 -0.0378214 -1.4586808 -0.2209244 -0.2372850 -0.1646909 -1.1616817 66 Cl -1.5808307 -0.0200001 0.2706216 -0.0378214 -1.4586808 0.2209244 0.2372850 0.1646909 -1.1616817 67 Cl -1.0189539 -0.3586667 -0.3778045 -0.3341639 -1.8383221 0.0228564 -0.3235265 0.0447045 -1.0262527 68 Cl -1.2945056 0.3282365 -0.1084570 0.4326067 -1.0667169 -0.5895108 0.0085761 -0.5351529 -1.9760070 69 Cl -1.2945056 -0.3282365 0.1084570 -0.4326067 -1.0667169 -0.5895108 -0.0085761 -0.5351529 -1.9760070 70 Cl -1.2945056 -0.3282365 0.1084570 -0.4326067 -1.0667169 -0.5895108 -0.0085761 -0.5351529 -1.9760070 71 Cl -1.9663284 0.3690179 -0.3796327 0.3849952 -1.5432957 0.0501637 -0.3878355 -0.0284443 -0.6201779 72 Cl -1.9663284 -0.3690179 -0.3796327 -0.3849952 -1.5432957 -0.0501637 -0.3878355 0.0284443 -0.6201779 73 Cl -1.5808307 0.0200001 0.2706216 0.0378214 -1.4586808 -0.2209244 0.2372850 -0.1646909 -1.1616817 74 Cl -1.5808307 -0.0200001 0.2706216 -0.0378214 -1.4586808 0.2209244 0.2372850 0.1646909 -1.1616817 75 Cl -1.0189539 0.3586667 -0.3778045 0.3341639 -1.8383221 -0.0228564 -0.3235265 -0.0447045 -1.0262527 76 Cl -1.8958839 0.0347512 -0.6049698 -0.0366650 -0.7378840 0.0946737 -0.8046092 0.1283285 -1.7206758 77 Cl -1.0189539 0.3586667 -0.3778045 0.3341639 -1.8383221 -0.0228564 -0.3235265 -0.0447045 -1.0262527 78 Cl -1.8958839 0.0347512 0.6049698 -0.0366650 -0.7378840 -0.0946737 0.8046092 -0.1283285 -1.7206758 79 Cl -1.5808307 0.0200001 0.2706216 0.0378214 -1.4586808 -0.2209244 0.2372850 -0.1646909 -1.1616817 80 Cl -1.9663284 0.3690179 -0.3796327 0.3849952 -1.5432957 0.0501637 -0.3878355 -0.0284443 -0.6201779 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 28680/28680 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3720 Number of blocks in projector: 3720 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: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 440 Use standard eigh solver. Tree of FC basis block matrices: - (3720, 3630), data: False |-- (440, 430), data: True |-- (440, 430), data: True |-- (440, 430), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 1200 - Time: 0.774 Solver_block: 200 / 1200 - Time: 0.664 Solver_block: 300 / 1200 - Time: 0.671 Solver_block: 400 / 1200 - Time: 0.663 Solver_block: 500 / 1200 - Time: 0.657 Solver_block: 600 / 1200 - Time: 0.678 Solver_block: 700 / 1200 - Time: 0.668 Solver_block: 800 / 1200 - Time: 0.681 Solver_block: 900 / 1200 - Time: 0.669 Solver_block: 1000 / 1200 - Time: 0.669 Solver_block: 1100 / 1200 - Time: 0.666 Solver_block: 1200 / 1200 - Time: 0.673 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 8.311 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 28680/28680 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3720 Number of blocks in projector: 3720 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: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 800 Use submatrix version of eigh solver. (1) Block: 500 / 800 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 800 / 800 (1) 280 eigenvectors found. (1) Complementary block size: 40 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 440 Use standard eigh solver. Tree of FC basis block matrices: - (3720, 3630), data: False |-- (440, 430), data: True |-- (440, 430), data: True |-- (440, 430), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True |-- (800, 780), data: False |-- (800, 20), data: (800, 40) @ (40, 20) |-- (300, 280), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 18:47:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:47:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.411183309999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.052907409999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.229381349999997 Atomic positions (fractional): 1 Nd 0.98716422448720 0.71018708072244 0.54733716952276 144.242 2 Nd 0.65909734812659 0.46631759730949 0.67736544841818 144.242 3 Nd 0.48716422448720 0.71018708072244 0.95266283047724 144.242 4 Nd 0.84090265187341 0.96631759730949 0.67736544841818 144.242 5 Nd 0.51283577551280 0.21018708072244 0.54733716952276 144.242 6 Nd 0.64109787955873 0.02190188974760 0.93781739500631 144.242 7 Nd 0.51283577551280 0.28981291927756 0.04733716952276 144.242 8 Nd 0.34090265187341 0.96631759730949 0.82263455158182 144.242 9 Nd 0.85890212044127 0.52190188974760 0.93781739500631 144.242 10 Nd 0.35890212044127 0.97809811025240 0.06218260499369 144.242 11 Nd 0.34090265187341 0.53368240269051 0.32263455158182 144.242 12 Nd 0.64109787955873 0.47809811025240 0.43781739500631 144.242 13 Nd 0.01283577551280 0.21018708072244 0.95266283047724 144.242 14 Nd 0.85890212044127 0.97809811025240 0.43781739500631 144.242 15 Nd 0.14109787955873 0.47809811025240 0.06218260499369 144.242 16 Nd 0.01283577551280 0.28981291927756 0.45266283047724 144.242 17 Nd 0.48716422448720 0.78981291927756 0.45266283047724 144.242 18 Nd 0.65909734812659 0.03368240269051 0.17736544841818 144.242 19 Nd 0.15909734812659 0.03368240269051 0.32263455158182 144.242 20 Nd 0.98716422448720 0.78981291927756 0.04733716952276 144.242 21 Nd 0.84090265187341 0.53368240269051 0.17736544841818 144.242 22 Nd 0.35890212044127 0.52190188974760 0.56218260499369 144.242 23 Nd 0.15909734812659 0.46631759730949 0.82263455158182 144.242 24 Nd 0.14109787955873 0.02190188974760 0.56218260499369 144.242 25 N 0.95020202022171 0.59161326298982 0.06095008983344 14.007 26 N 0.45020202022171 0.59161326298982 0.43904991016656 14.007 27 N 0.04979797977829 0.40838673701018 0.93904991016656 14.007 28 N 0.04979797977829 0.09161326298982 0.43904991016656 14.007 29 N 0.54979797977829 0.40838673701018 0.56095008983344 14.007 30 N 0.95020202022171 0.90838673701018 0.56095008983344 14.007 31 N 0.54979797977829 0.09161326298982 0.06095008983344 14.007 32 N 0.45020202022171 0.90838673701018 0.93904991016656 14.007 33 Cl 0.47201798723255 0.31102847710520 0.37447107243012 35.453 34 Cl 0.62917856710660 0.93384570554638 0.33928293571057 35.453 35 Cl 0.25124330627184 0.78467155531136 0.54458354543944 35.453 36 Cl 0.89676519750328 0.42263956934434 0.77173278366796 35.453 37 Cl 0.02798201276745 0.68897152289480 0.87447107243011 35.453 38 Cl 0.83045180126614 0.78717681359134 0.18571918701309 35.453 39 Cl 0.47201798723255 0.18897152289480 0.87447107243011 35.453 40 Cl 0.33045180126614 0.71282318640866 0.81428081298691 35.453 41 Cl 0.52798201276745 0.68897152289480 0.62552892756989 35.453 42 Cl 0.52798201276745 0.81102847710520 0.12552892756989 35.453 43 Cl 0.97201798723255 0.18897152289480 0.62552892756989 35.453 44 Cl 0.35790620759256 0.46927626768505 0.94619801693028 35.453 45 Cl 0.39676519750328 0.42263956934434 0.72826721633204 35.453 46 Cl 0.37082143289340 0.43384570554638 0.16071706428943 35.453 47 Cl 0.12917856710660 0.56615429445362 0.66071706428943 35.453 48 Cl 0.37082143289340 0.06615429445362 0.66071706428943 35.453 49 Cl 0.97201798723255 0.31102847710520 0.12552892756989 35.453 50 Cl 0.25124330627184 0.71532844468864 0.04458354543944 35.453 51 Cl 0.64209379240744 0.53072373231495 0.05380198306972 35.453 52 Cl 0.16954819873386 0.21282318640866 0.81428081298691 35.453 53 Cl 0.60323480249672 0.57736043065566 0.27173278366796 35.453 54 Cl 0.89676519750328 0.07736043065566 0.27173278366796 35.453 55 Cl 0.10323480249672 0.57736043065566 0.22826721633204 35.453 56 Cl 0.16954819873386 0.28717681359134 0.31428081298691 35.453 57 Cl 0.74875669372816 0.21532844468864 0.45541645456056 35.453 58 Cl 0.74875669372816 0.28467155531136 0.95541645456056 35.453 59 Cl 0.87082143289340 0.43384570554638 0.33928293571057 35.453 60 Cl 0.83045180126614 0.71282318640866 0.68571918701309 35.453 61 Cl 0.35790620759256 0.03072373231495 0.44619801693028 35.453 62 Cl 0.02798201276745 0.81102847710520 0.37447107243012 35.453 63 Cl 0.75124330627184 0.71532844468864 0.45541645456056 35.453 64 Cl 0.60323480249672 0.92263956934434 0.77173278366796 35.453 65 Cl 0.64209379240744 0.96927626768505 0.55380198306972 35.453 66 Cl 0.85790620759256 0.03072373231495 0.05380198306972 35.453 67 Cl 0.66954819873386 0.28717681359134 0.18571918701309 35.453 68 Cl 0.62917856710660 0.56615429445362 0.83928293571057 35.453 69 Cl 0.12917856710660 0.93384570554638 0.16071706428943 35.453 70 Cl 0.87082143289340 0.06615429445362 0.83928293571057 35.453 71 Cl 0.75124330627184 0.78467155531136 0.95541645456056 35.453 72 Cl 0.24875669372816 0.28467155531136 0.54458354543944 35.453 73 Cl 0.14209379240744 0.53072373231495 0.44619801693028 35.453 74 Cl 0.14209379240744 0.96927626768505 0.94619801693028 35.453 75 Cl 0.33045180126614 0.78717681359134 0.31428081298691 35.453 76 Cl 0.10323480249672 0.92263956934434 0.72826721633204 35.453 77 Cl 0.66954819873386 0.21282318640866 0.68571918701309 35.453 78 Cl 0.39676519750328 0.07736043065566 0.22826721633204 35.453 79 Cl 0.85790620759256 0.46927626768505 0.55380198306972 35.453 80 Cl 0.24875669372816 0.21532844468864 0.04458354543944 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.411183309999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.052907409999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.229381349999997 Atomic positions (fractional): 1 Nd 0.98716422448720 0.71018708072244 0.54733716952276 144.242 > 1 2 Nd 0.65909734812659 0.46631759730949 0.67736544841818 144.242 > 2 3 Nd 0.48716422448720 0.71018708072244 0.95266283047724 144.242 > 3 4 Nd 0.84090265187341 0.96631759730949 0.67736544841818 144.242 > 4 5 Nd 0.51283577551280 0.21018708072244 0.54733716952276 144.242 > 5 6 Nd 0.64109787955873 0.02190188974760 0.93781739500631 144.242 > 6 7 Nd 0.51283577551280 0.28981291927756 0.04733716952276 144.242 > 7 8 Nd 0.34090265187341 0.96631759730949 0.82263455158182 144.242 > 8 9 Nd 0.85890212044127 0.52190188974760 0.93781739500631 144.242 > 9 10 Nd 0.35890212044127 0.97809811025240 0.06218260499369 144.242 > 10 11 Nd 0.34090265187341 0.53368240269051 0.32263455158182 144.242 > 11 12 Nd 0.64109787955873 0.47809811025240 0.43781739500631 144.242 > 12 13 Nd 0.01283577551280 0.21018708072244 0.95266283047724 144.242 > 13 14 Nd 0.85890212044127 0.97809811025240 0.43781739500631 144.242 > 14 15 Nd 0.14109787955873 0.47809811025240 0.06218260499369 144.242 > 15 16 Nd 0.01283577551280 0.28981291927756 0.45266283047724 144.242 > 16 17 Nd 0.48716422448720 0.78981291927756 0.45266283047724 144.242 > 17 18 Nd 0.65909734812659 0.03368240269051 0.17736544841818 144.242 > 18 19 Nd 0.15909734812659 0.03368240269051 0.32263455158182 144.242 > 19 20 Nd 0.98716422448720 0.78981291927756 0.04733716952276 144.242 > 20 21 Nd 0.84090265187341 0.53368240269051 0.17736544841818 144.242 > 21 22 Nd 0.35890212044127 0.52190188974760 0.56218260499369 144.242 > 22 23 Nd 0.15909734812659 0.46631759730949 0.82263455158182 144.242 > 23 24 Nd 0.14109787955873 0.02190188974760 0.56218260499369 144.242 > 24 25 N 0.95020202022171 0.59161326298982 0.06095008983344 14.007 > 25 26 N 0.45020202022171 0.59161326298982 0.43904991016656 14.007 > 26 27 N 0.04979797977829 0.40838673701018 0.93904991016656 14.007 > 27 28 N 0.04979797977829 0.09161326298982 0.43904991016656 14.007 > 28 29 N 0.54979797977829 0.40838673701018 0.56095008983344 14.007 > 29 30 N 0.95020202022171 0.90838673701018 0.56095008983344 14.007 > 30 31 N 0.54979797977829 0.09161326298982 0.06095008983344 14.007 > 31 32 N 0.45020202022171 0.90838673701018 0.93904991016656 14.007 > 32 33 Cl 0.47201798723255 0.31102847710520 0.37447107243012 35.453 > 33 34 Cl 0.62917856710660 0.93384570554638 0.33928293571057 35.453 > 34 35 Cl 0.25124330627184 0.78467155531136 0.54458354543944 35.453 > 35 36 Cl 0.89676519750328 0.42263956934434 0.77173278366796 35.453 > 36 37 Cl 0.02798201276745 0.68897152289480 0.87447107243011 35.453 > 37 38 Cl 0.83045180126614 0.78717681359134 0.18571918701309 35.453 > 38 39 Cl 0.47201798723255 0.18897152289480 0.87447107243011 35.453 > 39 40 Cl 0.33045180126614 0.71282318640866 0.81428081298691 35.453 > 40 41 Cl 0.52798201276745 0.68897152289480 0.62552892756989 35.453 > 41 42 Cl 0.52798201276745 0.81102847710520 0.12552892756989 35.453 > 42 43 Cl 0.97201798723255 0.18897152289480 0.62552892756989 35.453 > 43 44 Cl 0.35790620759256 0.46927626768505 0.94619801693028 35.453 > 44 45 Cl 0.39676519750328 0.42263956934434 0.72826721633204 35.453 > 45 46 Cl 0.37082143289340 0.43384570554638 0.16071706428943 35.453 > 46 47 Cl 0.12917856710660 0.56615429445362 0.66071706428943 35.453 > 47 48 Cl 0.37082143289340 0.06615429445362 0.66071706428943 35.453 > 48 49 Cl 0.97201798723255 0.31102847710520 0.12552892756989 35.453 > 49 50 Cl 0.25124330627184 0.71532844468864 0.04458354543944 35.453 > 50 51 Cl 0.64209379240744 0.53072373231495 0.05380198306972 35.453 > 51 52 Cl 0.16954819873386 0.21282318640866 0.81428081298691 35.453 > 52 53 Cl 0.60323480249672 0.57736043065566 0.27173278366796 35.453 > 53 54 Cl 0.89676519750328 0.07736043065566 0.27173278366796 35.453 > 54 55 Cl 0.10323480249672 0.57736043065566 0.22826721633204 35.453 > 55 56 Cl 0.16954819873386 0.28717681359134 0.31428081298691 35.453 > 56 57 Cl 0.74875669372816 0.21532844468864 0.45541645456056 35.453 > 57 58 Cl 0.74875669372816 0.28467155531136 0.95541645456056 35.453 > 58 59 Cl 0.87082143289340 0.43384570554638 0.33928293571057 35.453 > 59 60 Cl 0.83045180126614 0.71282318640866 0.68571918701309 35.453 > 60 61 Cl 0.35790620759256 0.03072373231495 0.44619801693028 35.453 > 61 62 Cl 0.02798201276745 0.81102847710520 0.37447107243012 35.453 > 62 63 Cl 0.75124330627184 0.71532844468864 0.45541645456056 35.453 > 63 64 Cl 0.60323480249672 0.92263956934434 0.77173278366796 35.453 > 64 65 Cl 0.64209379240744 0.96927626768505 0.55380198306972 35.453 > 65 66 Cl 0.85790620759256 0.03072373231495 0.05380198306972 35.453 > 66 67 Cl 0.66954819873386 0.28717681359134 0.18571918701309 35.453 > 67 68 Cl 0.62917856710660 0.56615429445362 0.83928293571057 35.453 > 68 69 Cl 0.12917856710660 0.93384570554638 0.16071706428943 35.453 > 69 70 Cl 0.87082143289340 0.06615429445362 0.83928293571057 35.453 > 70 71 Cl 0.75124330627184 0.78467155531136 0.95541645456056 35.453 > 71 72 Cl 0.24875669372816 0.28467155531136 0.54458354543944 35.453 > 72 73 Cl 0.14209379240744 0.53072373231495 0.44619801693028 35.453 > 73 74 Cl 0.14209379240744 0.96927626768505 0.94619801693028 35.453 > 74 75 Cl 0.33045180126614 0.78717681359134 0.31428081298691 35.453 > 75 76 Cl 0.10323480249672 0.92263956934434 0.72826721633204 35.453 > 76 77 Cl 0.66954819873386 0.21282318640866 0.68571918701309 35.453 > 77 78 Cl 0.39676519750328 0.07736043065566 0.22826721633204 35.453 > 78 79 Cl 0.85790620759256 0.46927626768505 0.55380198306972 35.453 > 79 80 Cl 0.24875669372816 0.21532844468864 0.04458354543944 35.453 > 80 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4039923 0.0000000 0.0000000 0.0000000 4.4443193 0.0000000 0.0000000 0.0000000 4.2748245 -------------------------- Born effective charges -------------------------- 1 Nd 3.6950144 -0.2637896 -0.0305576 -0.4009176 4.8970240 -0.1704187 -0.0450403 -0.1497260 2.9390194 2 Nd 4.0490700 0.2815977 0.8151811 0.3668458 3.5918036 0.6664459 0.7261906 0.3629723 4.5865611 3 Nd 3.6950144 -0.2637896 0.0305576 -0.4009176 4.8970240 0.1704187 0.0450403 0.1497260 2.9390194 4 Nd 4.0490700 -0.2815977 -0.8151811 -0.3668458 3.5918036 0.6664459 -0.7261906 0.3629723 4.5865611 5 Nd 3.6950144 0.2637896 0.0305576 0.4009176 4.8970240 -0.1704187 0.0450403 -0.1497260 2.9390194 6 Nd 3.9939587 0.1940579 -0.3384845 0.3220284 3.4269359 0.3343286 -0.3329530 0.4336982 3.5377106 7 Nd 3.6950144 -0.2637896 0.0305576 -0.4009176 4.8970240 0.1704187 0.0450403 0.1497260 2.9390194 8 Nd 4.0490700 -0.2815977 0.8151811 -0.3668458 3.5918036 -0.6664459 0.7261906 -0.3629723 4.5865611 9 Nd 3.9939587 -0.1940579 0.3384845 -0.3220284 3.4269359 0.3343286 0.3329530 0.4336982 3.5377106 10 Nd 3.9939587 0.1940579 -0.3384845 0.3220284 3.4269359 0.3343286 -0.3329530 0.4336982 3.5377106 11 Nd 4.0490700 0.2815977 0.8151811 0.3668458 3.5918036 0.6664459 0.7261906 0.3629723 4.5865611 12 Nd 3.9939587 -0.1940579 -0.3384845 -0.3220284 3.4269359 -0.3343286 -0.3329530 -0.4336982 3.5377106 13 Nd 3.6950144 0.2637896 -0.0305576 0.4009176 4.8970240 0.1704187 -0.0450403 0.1497260 2.9390194 14 Nd 3.9939587 0.1940579 0.3384845 0.3220284 3.4269359 -0.3343286 0.3329530 -0.4336982 3.5377106 15 Nd 3.9939587 -0.1940579 0.3384845 -0.3220284 3.4269359 0.3343286 0.3329530 0.4336982 3.5377106 16 Nd 3.6950144 -0.2637896 -0.0305576 -0.4009176 4.8970240 -0.1704187 -0.0450403 -0.1497260 2.9390194 17 Nd 3.6950144 0.2637896 0.0305576 0.4009176 4.8970240 -0.1704187 0.0450403 -0.1497260 2.9390194 18 Nd 4.0490700 -0.2815977 0.8151811 -0.3668458 3.5918036 -0.6664459 0.7261906 -0.3629723 4.5865611 19 Nd 4.0490700 -0.2815977 -0.8151811 -0.3668458 3.5918036 0.6664459 -0.7261906 0.3629723 4.5865611 20 Nd 3.6950144 0.2637896 -0.0305576 0.4009176 4.8970240 0.1704187 -0.0450403 0.1497260 2.9390194 21 Nd 4.0490700 0.2815977 -0.8151811 0.3668458 3.5918036 -0.6664459 -0.7261906 -0.3629723 4.5865611 22 Nd 3.9939587 -0.1940579 -0.3384845 -0.3220284 3.4269359 -0.3343286 -0.3329530 -0.4336982 3.5377106 23 Nd 4.0490700 0.2815977 -0.8151811 0.3668458 3.5918036 -0.6664459 -0.7261906 -0.3629723 4.5865611 24 Nd 3.9939587 0.1940579 0.3384845 0.3220284 3.4269359 -0.3343286 0.3329530 -0.4336982 3.5377106 25 N -2.8752327 -0.0797975 0.2570935 -0.1440579 -3.7977497 0.1259194 0.2949305 0.0760173 -3.3860589 26 N -2.8752327 -0.0797975 -0.2570935 -0.1440579 -3.7977497 -0.1259194 -0.2949305 -0.0760173 -3.3860589 27 N -2.8752327 -0.0797975 0.2570935 -0.1440579 -3.7977497 0.1259194 0.2949305 0.0760173 -3.3860589 28 N -2.8752327 0.0797975 0.2570935 0.1440579 -3.7977497 -0.1259194 0.2949305 -0.0760173 -3.3860589 29 N -2.8752327 -0.0797975 -0.2570935 -0.1440579 -3.7977497 -0.1259194 -0.2949305 -0.0760173 -3.3860589 30 N -2.8752327 0.0797975 0.2570935 0.1440579 -3.7977497 -0.1259194 0.2949305 -0.0760173 -3.3860589 31 N -2.8752327 0.0797975 -0.2570935 0.1440579 -3.7977497 0.1259194 -0.2949305 0.0760173 -3.3860589 32 N -2.8752327 0.0797975 -0.2570935 0.1440579 -3.7977497 0.1259194 -0.2949305 0.0760173 -3.3860589 33 Cl -1.1063079 0.0059001 -0.3686697 0.0151597 -1.4731145 0.2363729 -0.2919647 0.2825864 -1.1724371 34 Cl -1.2945056 -0.3282365 -0.1084570 -0.4326067 -1.0667169 0.5895108 0.0085761 0.5351529 -1.9760070 35 Cl -1.9663284 0.3690179 0.3796327 0.3849952 -1.5432957 -0.0501637 0.3878355 0.0284443 -0.6201779 36 Cl -1.8958839 -0.0347512 -0.6049698 0.0366650 -0.7378840 -0.0946737 -0.8046092 -0.1283285 -1.7206758 37 Cl -1.1063079 0.0059001 0.3686697 0.0151597 -1.4731145 -0.2363729 0.2919647 -0.2825864 -1.1724371 38 Cl -1.0189539 0.3586667 0.3778045 0.3341639 -1.8383221 0.0228564 0.3235265 0.0447045 -1.0262527 39 Cl -1.1063079 -0.0059001 -0.3686697 -0.0151597 -1.4731145 -0.2363729 -0.2919647 -0.2825864 -1.1724371 40 Cl -1.0189539 -0.3586667 -0.3778045 -0.3341639 -1.8383221 0.0228564 -0.3235265 0.0447045 -1.0262527 41 Cl -1.1063079 0.0059001 -0.3686697 0.0151597 -1.4731145 0.2363729 -0.2919647 0.2825864 -1.1724371 42 Cl -1.1063079 -0.0059001 -0.3686697 -0.0151597 -1.4731145 -0.2363729 -0.2919647 -0.2825864 -1.1724371 43 Cl -1.1063079 -0.0059001 0.3686697 -0.0151597 -1.4731145 0.2363729 0.2919647 0.2825864 -1.1724371 44 Cl -1.5808307 0.0200001 -0.2706216 0.0378214 -1.4586808 0.2209244 -0.2372850 0.1646909 -1.1616817 45 Cl -1.8958839 -0.0347512 0.6049698 0.0366650 -0.7378840 0.0946737 0.8046092 0.1283285 -1.7206758 46 Cl -1.2945056 0.3282365 -0.1084570 0.4326067 -1.0667169 -0.5895108 0.0085761 -0.5351529 -1.9760070 47 Cl -1.2945056 0.3282365 0.1084570 0.4326067 -1.0667169 0.5895108 -0.0085761 0.5351529 -1.9760070 48 Cl -1.2945056 -0.3282365 -0.1084570 -0.4326067 -1.0667169 0.5895108 0.0085761 0.5351529 -1.9760070 49 Cl -1.1063079 0.0059001 0.3686697 0.0151597 -1.4731145 -0.2363729 0.2919647 -0.2825864 -1.1724371 50 Cl -1.9663284 -0.3690179 0.3796327 -0.3849952 -1.5432957 0.0501637 0.3878355 -0.0284443 -0.6201779 51 Cl -1.5808307 0.0200001 -0.2706216 0.0378214 -1.4586808 0.2209244 -0.2372850 0.1646909 -1.1616817 52 Cl -1.0189539 0.3586667 0.3778045 0.3341639 -1.8383221 0.0228564 0.3235265 0.0447045 -1.0262527 53 Cl -1.8958839 -0.0347512 0.6049698 0.0366650 -0.7378840 0.0946737 0.8046092 0.1283285 -1.7206758 54 Cl -1.8958839 0.0347512 -0.6049698 -0.0366650 -0.7378840 0.0946737 -0.8046092 0.1283285 -1.7206758 55 Cl -1.8958839 -0.0347512 -0.6049698 0.0366650 -0.7378840 -0.0946737 -0.8046092 -0.1283285 -1.7206758 56 Cl -1.0189539 -0.3586667 0.3778045 -0.3341639 -1.8383221 -0.0228564 0.3235265 -0.0447045 -1.0262527 57 Cl -1.9663284 0.3690179 0.3796327 0.3849952 -1.5432957 -0.0501637 0.3878355 0.0284443 -0.6201779 58 Cl -1.9663284 -0.3690179 0.3796327 -0.3849952 -1.5432957 0.0501637 0.3878355 -0.0284443 -0.6201779 59 Cl -1.2945056 0.3282365 0.1084570 0.4326067 -1.0667169 0.5895108 -0.0085761 0.5351529 -1.9760070 60 Cl -1.0189539 -0.3586667 0.3778045 -0.3341639 -1.8383221 -0.0228564 0.3235265 -0.0447045 -1.0262527 61 Cl -1.5808307 -0.0200001 -0.2706216 -0.0378214 -1.4586808 -0.2209244 -0.2372850 -0.1646909 -1.1616817 62 Cl -1.1063079 -0.0059001 0.3686697 -0.0151597 -1.4731145 0.2363729 0.2919647 0.2825864 -1.1724371 63 Cl -1.9663284 -0.3690179 -0.3796327 -0.3849952 -1.5432957 -0.0501637 -0.3878355 0.0284443 -0.6201779 64 Cl -1.8958839 0.0347512 0.6049698 -0.0366650 -0.7378840 -0.0946737 0.8046092 -0.1283285 -1.7206758 65 Cl -1.5808307 -0.0200001 -0.2706216 -0.0378214 -1.4586808 -0.2209244 -0.2372850 -0.1646909 -1.1616817 66 Cl -1.5808307 -0.0200001 0.2706216 -0.0378214 -1.4586808 0.2209244 0.2372850 0.1646909 -1.1616817 67 Cl -1.0189539 -0.3586667 -0.3778045 -0.3341639 -1.8383221 0.0228564 -0.3235265 0.0447045 -1.0262527 68 Cl -1.2945056 0.3282365 -0.1084570 0.4326067 -1.0667169 -0.5895108 0.0085761 -0.5351529 -1.9760070 69 Cl -1.2945056 -0.3282365 0.1084570 -0.4326067 -1.0667169 -0.5895108 -0.0085761 -0.5351529 -1.9760070 70 Cl -1.2945056 -0.3282365 0.1084570 -0.4326067 -1.0667169 -0.5895108 -0.0085761 -0.5351529 -1.9760070 71 Cl -1.9663284 0.3690179 -0.3796327 0.3849952 -1.5432957 0.0501637 -0.3878355 -0.0284443 -0.6201779 72 Cl -1.9663284 -0.3690179 -0.3796327 -0.3849952 -1.5432957 -0.0501637 -0.3878355 0.0284443 -0.6201779 73 Cl -1.5808307 0.0200001 0.2706216 0.0378214 -1.4586808 -0.2209244 0.2372850 -0.1646909 -1.1616817 74 Cl -1.5808307 -0.0200001 0.2706216 -0.0378214 -1.4586808 0.2209244 0.2372850 0.1646909 -1.1616817 75 Cl -1.0189539 0.3586667 -0.3778045 0.3341639 -1.8383221 -0.0228564 -0.3235265 -0.0447045 -1.0262527 76 Cl -1.8958839 0.0347512 -0.6049698 -0.0366650 -0.7378840 0.0946737 -0.8046092 0.1283285 -1.7206758 77 Cl -1.0189539 0.3586667 -0.3778045 0.3341639 -1.8383221 -0.0228564 -0.3235265 -0.0447045 -1.0262527 78 Cl -1.8958839 0.0347512 0.6049698 -0.0366650 -0.7378840 -0.0946737 0.8046092 -0.1283285 -1.7206758 79 Cl -1.5808307 0.0200001 0.2706216 0.0378214 -1.4586808 -0.2209244 0.2372850 -0.1646909 -1.1616817 80 Cl -1.9663284 0.3690179 -0.3796327 0.3849952 -1.5432957 0.0501637 -0.3878355 -0.0284443 -0.6201779 ---------------------------------------------------------------------------- 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[ 2, 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[ 6, 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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[ 34, 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[ 35, 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[ 36, 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[ 38, 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[ 44, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:48:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:48:07]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.411183309999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.052907409999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.229381349999997 Atomic positions (fractional): 1 Nd 0.98716422448720 0.71018708072244 0.54733716952276 144.242 2 Nd 0.65909734812659 0.46631759730949 0.67736544841818 144.242 3 Nd 0.48716422448720 0.71018708072244 0.95266283047724 144.242 4 Nd 0.84090265187341 0.96631759730949 0.67736544841818 144.242 5 Nd 0.51283577551280 0.21018708072244 0.54733716952276 144.242 6 Nd 0.64109787955873 0.02190188974760 0.93781739500631 144.242 7 Nd 0.51283577551280 0.28981291927756 0.04733716952276 144.242 8 Nd 0.34090265187341 0.96631759730949 0.82263455158182 144.242 9 Nd 0.85890212044127 0.52190188974760 0.93781739500631 144.242 10 Nd 0.35890212044127 0.97809811025240 0.06218260499369 144.242 11 Nd 0.34090265187341 0.53368240269051 0.32263455158182 144.242 12 Nd 0.64109787955873 0.47809811025240 0.43781739500631 144.242 13 Nd 0.01283577551280 0.21018708072244 0.95266283047724 144.242 14 Nd 0.85890212044127 0.97809811025240 0.43781739500631 144.242 15 Nd 0.14109787955873 0.47809811025240 0.06218260499369 144.242 16 Nd 0.01283577551280 0.28981291927756 0.45266283047724 144.242 17 Nd 0.48716422448720 0.78981291927756 0.45266283047724 144.242 18 Nd 0.65909734812659 0.03368240269051 0.17736544841818 144.242 19 Nd 0.15909734812659 0.03368240269051 0.32263455158182 144.242 20 Nd 0.98716422448720 0.78981291927756 0.04733716952276 144.242 21 Nd 0.84090265187341 0.53368240269051 0.17736544841818 144.242 22 Nd 0.35890212044127 0.52190188974760 0.56218260499369 144.242 23 Nd 0.15909734812659 0.46631759730949 0.82263455158182 144.242 24 Nd 0.14109787955873 0.02190188974760 0.56218260499369 144.242 25 N 0.95020202022171 0.59161326298982 0.06095008983344 14.007 26 N 0.45020202022171 0.59161326298982 0.43904991016656 14.007 27 N 0.04979797977829 0.40838673701018 0.93904991016656 14.007 28 N 0.04979797977829 0.09161326298982 0.43904991016656 14.007 29 N 0.54979797977829 0.40838673701018 0.56095008983344 14.007 30 N 0.95020202022171 0.90838673701018 0.56095008983344 14.007 31 N 0.54979797977829 0.09161326298982 0.06095008983344 14.007 32 N 0.45020202022171 0.90838673701018 0.93904991016656 14.007 33 Cl 0.47201798723255 0.31102847710520 0.37447107243012 35.453 34 Cl 0.62917856710660 0.93384570554638 0.33928293571057 35.453 35 Cl 0.25124330627184 0.78467155531136 0.54458354543944 35.453 36 Cl 0.89676519750328 0.42263956934434 0.77173278366796 35.453 37 Cl 0.02798201276745 0.68897152289480 0.87447107243011 35.453 38 Cl 0.83045180126614 0.78717681359134 0.18571918701309 35.453 39 Cl 0.47201798723255 0.18897152289480 0.87447107243011 35.453 40 Cl 0.33045180126614 0.71282318640866 0.81428081298691 35.453 41 Cl 0.52798201276745 0.68897152289480 0.62552892756989 35.453 42 Cl 0.52798201276745 0.81102847710520 0.12552892756989 35.453 43 Cl 0.97201798723255 0.18897152289480 0.62552892756989 35.453 44 Cl 0.35790620759256 0.46927626768505 0.94619801693028 35.453 45 Cl 0.39676519750328 0.42263956934434 0.72826721633204 35.453 46 Cl 0.37082143289340 0.43384570554638 0.16071706428943 35.453 47 Cl 0.12917856710660 0.56615429445362 0.66071706428943 35.453 48 Cl 0.37082143289340 0.06615429445362 0.66071706428943 35.453 49 Cl 0.97201798723255 0.31102847710520 0.12552892756989 35.453 50 Cl 0.25124330627184 0.71532844468864 0.04458354543944 35.453 51 Cl 0.64209379240744 0.53072373231495 0.05380198306972 35.453 52 Cl 0.16954819873386 0.21282318640866 0.81428081298691 35.453 53 Cl 0.60323480249672 0.57736043065566 0.27173278366796 35.453 54 Cl 0.89676519750328 0.07736043065566 0.27173278366796 35.453 55 Cl 0.10323480249672 0.57736043065566 0.22826721633204 35.453 56 Cl 0.16954819873386 0.28717681359134 0.31428081298691 35.453 57 Cl 0.74875669372816 0.21532844468864 0.45541645456056 35.453 58 Cl 0.74875669372816 0.28467155531136 0.95541645456056 35.453 59 Cl 0.87082143289340 0.43384570554638 0.33928293571057 35.453 60 Cl 0.83045180126614 0.71282318640866 0.68571918701309 35.453 61 Cl 0.35790620759256 0.03072373231495 0.44619801693028 35.453 62 Cl 0.02798201276745 0.81102847710520 0.37447107243012 35.453 63 Cl 0.75124330627184 0.71532844468864 0.45541645456056 35.453 64 Cl 0.60323480249672 0.92263956934434 0.77173278366796 35.453 65 Cl 0.64209379240744 0.96927626768505 0.55380198306972 35.453 66 Cl 0.85790620759256 0.03072373231495 0.05380198306972 35.453 67 Cl 0.66954819873386 0.28717681359134 0.18571918701309 35.453 68 Cl 0.62917856710660 0.56615429445362 0.83928293571057 35.453 69 Cl 0.12917856710660 0.93384570554638 0.16071706428943 35.453 70 Cl 0.87082143289340 0.06615429445362 0.83928293571057 35.453 71 Cl 0.75124330627184 0.78467155531136 0.95541645456056 35.453 72 Cl 0.24875669372816 0.28467155531136 0.54458354543944 35.453 73 Cl 0.14209379240744 0.53072373231495 0.44619801693028 35.453 74 Cl 0.14209379240744 0.96927626768505 0.94619801693028 35.453 75 Cl 0.33045180126614 0.78717681359134 0.31428081298691 35.453 76 Cl 0.10323480249672 0.92263956934434 0.72826721633204 35.453 77 Cl 0.66954819873386 0.21282318640866 0.68571918701309 35.453 78 Cl 0.39676519750328 0.07736043065566 0.22826721633204 35.453 79 Cl 0.85790620759256 0.46927626768505 0.55380198306972 35.453 80 Cl 0.24875669372816 0.21532844468864 0.04458354543944 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.411183309999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.052907409999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.229381349999997 Atomic positions (fractional): 1 Nd 0.98716422448720 0.71018708072244 0.54733716952276 144.242 > 1 2 Nd 0.65909734812659 0.46631759730949 0.67736544841818 144.242 > 2 3 Nd 0.48716422448720 0.71018708072244 0.95266283047724 144.242 > 3 4 Nd 0.84090265187341 0.96631759730949 0.67736544841818 144.242 > 4 5 Nd 0.51283577551280 0.21018708072244 0.54733716952276 144.242 > 5 6 Nd 0.64109787955873 0.02190188974760 0.93781739500631 144.242 > 6 7 Nd 0.51283577551280 0.28981291927756 0.04733716952276 144.242 > 7 8 Nd 0.34090265187341 0.96631759730949 0.82263455158182 144.242 > 8 9 Nd 0.85890212044127 0.52190188974760 0.93781739500631 144.242 > 9 10 Nd 0.35890212044127 0.97809811025240 0.06218260499369 144.242 > 10 11 Nd 0.34090265187341 0.53368240269051 0.32263455158182 144.242 > 11 12 Nd 0.64109787955873 0.47809811025240 0.43781739500631 144.242 > 12 13 Nd 0.01283577551280 0.21018708072244 0.95266283047724 144.242 > 13 14 Nd 0.85890212044127 0.97809811025240 0.43781739500631 144.242 > 14 15 Nd 0.14109787955873 0.47809811025240 0.06218260499369 144.242 > 15 16 Nd 0.01283577551280 0.28981291927756 0.45266283047724 144.242 > 16 17 Nd 0.48716422448720 0.78981291927756 0.45266283047724 144.242 > 17 18 Nd 0.65909734812659 0.03368240269051 0.17736544841818 144.242 > 18 19 Nd 0.15909734812659 0.03368240269051 0.32263455158182 144.242 > 19 20 Nd 0.98716422448720 0.78981291927756 0.04733716952276 144.242 > 20 21 Nd 0.84090265187341 0.53368240269051 0.17736544841818 144.242 > 21 22 Nd 0.35890212044127 0.52190188974760 0.56218260499369 144.242 > 22 23 Nd 0.15909734812659 0.46631759730949 0.82263455158182 144.242 > 23 24 Nd 0.14109787955873 0.02190188974760 0.56218260499369 144.242 > 24 25 N 0.95020202022171 0.59161326298982 0.06095008983344 14.007 > 25 26 N 0.45020202022171 0.59161326298982 0.43904991016656 14.007 > 26 27 N 0.04979797977829 0.40838673701018 0.93904991016656 14.007 > 27 28 N 0.04979797977829 0.09161326298982 0.43904991016656 14.007 > 28 29 N 0.54979797977829 0.40838673701018 0.56095008983344 14.007 > 29 30 N 0.95020202022171 0.90838673701018 0.56095008983344 14.007 > 30 31 N 0.54979797977829 0.09161326298982 0.06095008983344 14.007 > 31 32 N 0.45020202022171 0.90838673701018 0.93904991016656 14.007 > 32 33 Cl 0.47201798723255 0.31102847710520 0.37447107243012 35.453 > 33 34 Cl 0.62917856710660 0.93384570554638 0.33928293571057 35.453 > 34 35 Cl 0.25124330627184 0.78467155531136 0.54458354543944 35.453 > 35 36 Cl 0.89676519750328 0.42263956934434 0.77173278366796 35.453 > 36 37 Cl 0.02798201276745 0.68897152289480 0.87447107243011 35.453 > 37 38 Cl 0.83045180126614 0.78717681359134 0.18571918701309 35.453 > 38 39 Cl 0.47201798723255 0.18897152289480 0.87447107243011 35.453 > 39 40 Cl 0.33045180126614 0.71282318640866 0.81428081298691 35.453 > 40 41 Cl 0.52798201276745 0.68897152289480 0.62552892756989 35.453 > 41 42 Cl 0.52798201276745 0.81102847710520 0.12552892756989 35.453 > 42 43 Cl 0.97201798723255 0.18897152289480 0.62552892756989 35.453 > 43 44 Cl 0.35790620759256 0.46927626768505 0.94619801693028 35.453 > 44 45 Cl 0.39676519750328 0.42263956934434 0.72826721633204 35.453 > 45 46 Cl 0.37082143289340 0.43384570554638 0.16071706428943 35.453 > 46 47 Cl 0.12917856710660 0.56615429445362 0.66071706428943 35.453 > 47 48 Cl 0.37082143289340 0.06615429445362 0.66071706428943 35.453 > 48 49 Cl 0.97201798723255 0.31102847710520 0.12552892756989 35.453 > 49 50 Cl 0.25124330627184 0.71532844468864 0.04458354543944 35.453 > 50 51 Cl 0.64209379240744 0.53072373231495 0.05380198306972 35.453 > 51 52 Cl 0.16954819873386 0.21282318640866 0.81428081298691 35.453 > 52 53 Cl 0.60323480249672 0.57736043065566 0.27173278366796 35.453 > 53 54 Cl 0.89676519750328 0.07736043065566 0.27173278366796 35.453 > 54 55 Cl 0.10323480249672 0.57736043065566 0.22826721633204 35.453 > 55 56 Cl 0.16954819873386 0.28717681359134 0.31428081298691 35.453 > 56 57 Cl 0.74875669372816 0.21532844468864 0.45541645456056 35.453 > 57 58 Cl 0.74875669372816 0.28467155531136 0.95541645456056 35.453 > 58 59 Cl 0.87082143289340 0.43384570554638 0.33928293571057 35.453 > 59 60 Cl 0.83045180126614 0.71282318640866 0.68571918701309 35.453 > 60 61 Cl 0.35790620759256 0.03072373231495 0.44619801693028 35.453 > 61 62 Cl 0.02798201276745 0.81102847710520 0.37447107243012 35.453 > 62 63 Cl 0.75124330627184 0.71532844468864 0.45541645456056 35.453 > 63 64 Cl 0.60323480249672 0.92263956934434 0.77173278366796 35.453 > 64 65 Cl 0.64209379240744 0.96927626768505 0.55380198306972 35.453 > 65 66 Cl 0.85790620759256 0.03072373231495 0.05380198306972 35.453 > 66 67 Cl 0.66954819873386 0.28717681359134 0.18571918701309 35.453 > 67 68 Cl 0.62917856710660 0.56615429445362 0.83928293571057 35.453 > 68 69 Cl 0.12917856710660 0.93384570554638 0.16071706428943 35.453 > 69 70 Cl 0.87082143289340 0.06615429445362 0.83928293571057 35.453 > 70 71 Cl 0.75124330627184 0.78467155531136 0.95541645456056 35.453 > 71 72 Cl 0.24875669372816 0.28467155531136 0.54458354543944 35.453 > 72 73 Cl 0.14209379240744 0.53072373231495 0.44619801693028 35.453 > 73 74 Cl 0.14209379240744 0.96927626768505 0.94619801693028 35.453 > 74 75 Cl 0.33045180126614 0.78717681359134 0.31428081298691 35.453 > 75 76 Cl 0.10323480249672 0.92263956934434 0.72826721633204 35.453 > 76 77 Cl 0.66954819873386 0.21282318640866 0.68571918701309 35.453 > 77 78 Cl 0.39676519750328 0.07736043065566 0.22826721633204 35.453 > 78 79 Cl 0.85790620759256 0.46927626768505 0.55380198306972 35.453 > 79 80 Cl 0.24875669372816 0.21532844468864 0.04458354543944 35.453 > 80 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4039923 0.0000000 0.0000000 0.0000000 4.4443193 0.0000000 0.0000000 0.0000000 4.2748245 -------------------------- Born effective charges -------------------------- 1 Nd 3.6950144 -0.2637896 -0.0305576 -0.4009176 4.8970240 -0.1704187 -0.0450403 -0.1497260 2.9390194 2 Nd 4.0490700 0.2815977 0.8151811 0.3668458 3.5918036 0.6664459 0.7261906 0.3629723 4.5865611 3 Nd 3.6950144 -0.2637896 0.0305576 -0.4009176 4.8970240 0.1704187 0.0450403 0.1497260 2.9390194 4 Nd 4.0490700 -0.2815977 -0.8151811 -0.3668458 3.5918036 0.6664459 -0.7261906 0.3629723 4.5865611 5 Nd 3.6950144 0.2637896 0.0305576 0.4009176 4.8970240 -0.1704187 0.0450403 -0.1497260 2.9390194 6 Nd 3.9939587 0.1940579 -0.3384845 0.3220284 3.4269359 0.3343286 -0.3329530 0.4336982 3.5377106 7 Nd 3.6950144 -0.2637896 0.0305576 -0.4009176 4.8970240 0.1704187 0.0450403 0.1497260 2.9390194 8 Nd 4.0490700 -0.2815977 0.8151811 -0.3668458 3.5918036 -0.6664459 0.7261906 -0.3629723 4.5865611 9 Nd 3.9939587 -0.1940579 0.3384845 -0.3220284 3.4269359 0.3343286 0.3329530 0.4336982 3.5377106 10 Nd 3.9939587 0.1940579 -0.3384845 0.3220284 3.4269359 0.3343286 -0.3329530 0.4336982 3.5377106 11 Nd 4.0490700 0.2815977 0.8151811 0.3668458 3.5918036 0.6664459 0.7261906 0.3629723 4.5865611 12 Nd 3.9939587 -0.1940579 -0.3384845 -0.3220284 3.4269359 -0.3343286 -0.3329530 -0.4336982 3.5377106 13 Nd 3.6950144 0.2637896 -0.0305576 0.4009176 4.8970240 0.1704187 -0.0450403 0.1497260 2.9390194 14 Nd 3.9939587 0.1940579 0.3384845 0.3220284 3.4269359 -0.3343286 0.3329530 -0.4336982 3.5377106 15 Nd 3.9939587 -0.1940579 0.3384845 -0.3220284 3.4269359 0.3343286 0.3329530 0.4336982 3.5377106 16 Nd 3.6950144 -0.2637896 -0.0305576 -0.4009176 4.8970240 -0.1704187 -0.0450403 -0.1497260 2.9390194 17 Nd 3.6950144 0.2637896 0.0305576 0.4009176 4.8970240 -0.1704187 0.0450403 -0.1497260 2.9390194 18 Nd 4.0490700 -0.2815977 0.8151811 -0.3668458 3.5918036 -0.6664459 0.7261906 -0.3629723 4.5865611 19 Nd 4.0490700 -0.2815977 -0.8151811 -0.3668458 3.5918036 0.6664459 -0.7261906 0.3629723 4.5865611 20 Nd 3.6950144 0.2637896 -0.0305576 0.4009176 4.8970240 0.1704187 -0.0450403 0.1497260 2.9390194 21 Nd 4.0490700 0.2815977 -0.8151811 0.3668458 3.5918036 -0.6664459 -0.7261906 -0.3629723 4.5865611 22 Nd 3.9939587 -0.1940579 -0.3384845 -0.3220284 3.4269359 -0.3343286 -0.3329530 -0.4336982 3.5377106 23 Nd 4.0490700 0.2815977 -0.8151811 0.3668458 3.5918036 -0.6664459 -0.7261906 -0.3629723 4.5865611 24 Nd 3.9939587 0.1940579 0.3384845 0.3220284 3.4269359 -0.3343286 0.3329530 -0.4336982 3.5377106 25 N -2.8752327 -0.0797975 0.2570935 -0.1440579 -3.7977497 0.1259194 0.2949305 0.0760173 -3.3860589 26 N -2.8752327 -0.0797975 -0.2570935 -0.1440579 -3.7977497 -0.1259194 -0.2949305 -0.0760173 -3.3860589 27 N -2.8752327 -0.0797975 0.2570935 -0.1440579 -3.7977497 0.1259194 0.2949305 0.0760173 -3.3860589 28 N -2.8752327 0.0797975 0.2570935 0.1440579 -3.7977497 -0.1259194 0.2949305 -0.0760173 -3.3860589 29 N -2.8752327 -0.0797975 -0.2570935 -0.1440579 -3.7977497 -0.1259194 -0.2949305 -0.0760173 -3.3860589 30 N -2.8752327 0.0797975 0.2570935 0.1440579 -3.7977497 -0.1259194 0.2949305 -0.0760173 -3.3860589 31 N -2.8752327 0.0797975 -0.2570935 0.1440579 -3.7977497 0.1259194 -0.2949305 0.0760173 -3.3860589 32 N -2.8752327 0.0797975 -0.2570935 0.1440579 -3.7977497 0.1259194 -0.2949305 0.0760173 -3.3860589 33 Cl -1.1063079 0.0059001 -0.3686697 0.0151597 -1.4731145 0.2363729 -0.2919647 0.2825864 -1.1724371 34 Cl -1.2945056 -0.3282365 -0.1084570 -0.4326067 -1.0667169 0.5895108 0.0085761 0.5351529 -1.9760070 35 Cl -1.9663284 0.3690179 0.3796327 0.3849952 -1.5432957 -0.0501637 0.3878355 0.0284443 -0.6201779 36 Cl -1.8958839 -0.0347512 -0.6049698 0.0366650 -0.7378840 -0.0946737 -0.8046092 -0.1283285 -1.7206758 37 Cl -1.1063079 0.0059001 0.3686697 0.0151597 -1.4731145 -0.2363729 0.2919647 -0.2825864 -1.1724371 38 Cl -1.0189539 0.3586667 0.3778045 0.3341639 -1.8383221 0.0228564 0.3235265 0.0447045 -1.0262527 39 Cl -1.1063079 -0.0059001 -0.3686697 -0.0151597 -1.4731145 -0.2363729 -0.2919647 -0.2825864 -1.1724371 40 Cl -1.0189539 -0.3586667 -0.3778045 -0.3341639 -1.8383221 0.0228564 -0.3235265 0.0447045 -1.0262527 41 Cl -1.1063079 0.0059001 -0.3686697 0.0151597 -1.4731145 0.2363729 -0.2919647 0.2825864 -1.1724371 42 Cl -1.1063079 -0.0059001 -0.3686697 -0.0151597 -1.4731145 -0.2363729 -0.2919647 -0.2825864 -1.1724371 43 Cl -1.1063079 -0.0059001 0.3686697 -0.0151597 -1.4731145 0.2363729 0.2919647 0.2825864 -1.1724371 44 Cl -1.5808307 0.0200001 -0.2706216 0.0378214 -1.4586808 0.2209244 -0.2372850 0.1646909 -1.1616817 45 Cl -1.8958839 -0.0347512 0.6049698 0.0366650 -0.7378840 0.0946737 0.8046092 0.1283285 -1.7206758 46 Cl -1.2945056 0.3282365 -0.1084570 0.4326067 -1.0667169 -0.5895108 0.0085761 -0.5351529 -1.9760070 47 Cl -1.2945056 0.3282365 0.1084570 0.4326067 -1.0667169 0.5895108 -0.0085761 0.5351529 -1.9760070 48 Cl -1.2945056 -0.3282365 -0.1084570 -0.4326067 -1.0667169 0.5895108 0.0085761 0.5351529 -1.9760070 49 Cl -1.1063079 0.0059001 0.3686697 0.0151597 -1.4731145 -0.2363729 0.2919647 -0.2825864 -1.1724371 50 Cl -1.9663284 -0.3690179 0.3796327 -0.3849952 -1.5432957 0.0501637 0.3878355 -0.0284443 -0.6201779 51 Cl -1.5808307 0.0200001 -0.2706216 0.0378214 -1.4586808 0.2209244 -0.2372850 0.1646909 -1.1616817 52 Cl -1.0189539 0.3586667 0.3778045 0.3341639 -1.8383221 0.0228564 0.3235265 0.0447045 -1.0262527 53 Cl -1.8958839 -0.0347512 0.6049698 0.0366650 -0.7378840 0.0946737 0.8046092 0.1283285 -1.7206758 54 Cl -1.8958839 0.0347512 -0.6049698 -0.0366650 -0.7378840 0.0946737 -0.8046092 0.1283285 -1.7206758 55 Cl -1.8958839 -0.0347512 -0.6049698 0.0366650 -0.7378840 -0.0946737 -0.8046092 -0.1283285 -1.7206758 56 Cl -1.0189539 -0.3586667 0.3778045 -0.3341639 -1.8383221 -0.0228564 0.3235265 -0.0447045 -1.0262527 57 Cl -1.9663284 0.3690179 0.3796327 0.3849952 -1.5432957 -0.0501637 0.3878355 0.0284443 -0.6201779 58 Cl -1.9663284 -0.3690179 0.3796327 -0.3849952 -1.5432957 0.0501637 0.3878355 -0.0284443 -0.6201779 59 Cl -1.2945056 0.3282365 0.1084570 0.4326067 -1.0667169 0.5895108 -0.0085761 0.5351529 -1.9760070 60 Cl -1.0189539 -0.3586667 0.3778045 -0.3341639 -1.8383221 -0.0228564 0.3235265 -0.0447045 -1.0262527 61 Cl -1.5808307 -0.0200001 -0.2706216 -0.0378214 -1.4586808 -0.2209244 -0.2372850 -0.1646909 -1.1616817 62 Cl -1.1063079 -0.0059001 0.3686697 -0.0151597 -1.4731145 0.2363729 0.2919647 0.2825864 -1.1724371 63 Cl -1.9663284 -0.3690179 -0.3796327 -0.3849952 -1.5432957 -0.0501637 -0.3878355 0.0284443 -0.6201779 64 Cl -1.8958839 0.0347512 0.6049698 -0.0366650 -0.7378840 -0.0946737 0.8046092 -0.1283285 -1.7206758 65 Cl -1.5808307 -0.0200001 -0.2706216 -0.0378214 -1.4586808 -0.2209244 -0.2372850 -0.1646909 -1.1616817 66 Cl -1.5808307 -0.0200001 0.2706216 -0.0378214 -1.4586808 0.2209244 0.2372850 0.1646909 -1.1616817 67 Cl -1.0189539 -0.3586667 -0.3778045 -0.3341639 -1.8383221 0.0228564 -0.3235265 0.0447045 -1.0262527 68 Cl -1.2945056 0.3282365 -0.1084570 0.4326067 -1.0667169 -0.5895108 0.0085761 -0.5351529 -1.9760070 69 Cl -1.2945056 -0.3282365 0.1084570 -0.4326067 -1.0667169 -0.5895108 -0.0085761 -0.5351529 -1.9760070 70 Cl -1.2945056 -0.3282365 0.1084570 -0.4326067 -1.0667169 -0.5895108 -0.0085761 -0.5351529 -1.9760070 71 Cl -1.9663284 0.3690179 -0.3796327 0.3849952 -1.5432957 0.0501637 -0.3878355 -0.0284443 -0.6201779 72 Cl -1.9663284 -0.3690179 -0.3796327 -0.3849952 -1.5432957 -0.0501637 -0.3878355 0.0284443 -0.6201779 73 Cl -1.5808307 0.0200001 0.2706216 0.0378214 -1.4586808 -0.2209244 0.2372850 -0.1646909 -1.1616817 74 Cl -1.5808307 -0.0200001 0.2706216 -0.0378214 -1.4586808 0.2209244 0.2372850 0.1646909 -1.1616817 75 Cl -1.0189539 0.3586667 -0.3778045 0.3341639 -1.8383221 -0.0228564 -0.3235265 -0.0447045 -1.0262527 76 Cl -1.8958839 0.0347512 -0.6049698 -0.0366650 -0.7378840 0.0946737 -0.8046092 0.1283285 -1.7206758 77 Cl -1.0189539 0.3586667 -0.3778045 0.3341639 -1.8383221 -0.0228564 -0.3235265 -0.0447045 -1.0262527 78 Cl -1.8958839 0.0347512 0.6049698 -0.0366650 -0.7378840 -0.0946737 0.8046092 -0.1283285 -1.7206758 79 Cl -1.5808307 0.0200001 0.2706216 0.0378214 -1.4586808 -0.2209244 0.2372850 -0.1646909 -1.1616817 80 Cl -1.9663284 0.3690179 -0.3796327 0.3849952 -1.5432957 0.0501637 -0.3878355 -0.0284443 -0.6201779 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.34, Number of G-points: 303, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/18) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 18 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 0.920 ( 0.000 0.000 0.000) 0.000 0.967 ( 0.000 0.000 0.000) 0.000 0.977 ( 0.000 0.000 0.000) 0.000 1.282 ( 0.000 0.000 0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.580 ( 0.000 0.000 0.000) 0.000 1.598 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 0.000 0.000) 0.000 1.811 ( 0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 1.867 ( 0.000 0.000 0.000) 0.000 1.884 ( 0.000 0.000 0.000) 0.000 1.926 ( 0.000 0.000 0.000) 0.000 2.007 ( 0.000 0.000 0.000) 0.000 2.033 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.066 ( 0.000 0.000 0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.136 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.314 ( 0.000 0.000 0.000) 0.000 2.374 ( 0.000 0.000 0.000) 0.000 2.419 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.443 ( 0.000 0.000 0.000) 0.000 2.461 ( 0.000 0.000 0.000) 0.000 2.539 ( 0.000 0.000 0.000) 0.000 2.560 ( 0.000 0.000 0.000) 0.000 2.584 ( 0.000 0.000 0.000) 0.000 2.612 ( 0.000 0.000 0.000) 0.000 2.628 ( 0.000 0.000 0.000) 0.000 2.669 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.718 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 2.800 ( 0.000 0.000 0.000) 0.000 2.803 ( 0.000 0.000 0.000) 0.000 2.822 ( 0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 2.841 ( 0.000 0.000 0.000) 0.000 2.896 ( 0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 0.000) 0.000 2.917 ( 0.000 0.000 0.000) 0.000 2.921 ( 0.000 0.000 0.000) 0.000 2.991 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.087 ( 0.000 0.000 0.000) 0.000 3.106 ( 0.000 0.000 0.000) 0.000 3.121 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.163 ( 0.000 0.000 0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 3.208 ( 0.000 0.000 0.000) 0.000 3.228 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 3.300 ( 0.000 0.000 0.000) 0.000 3.300 ( 0.000 0.000 0.000) 0.000 3.304 ( 0.000 0.000 0.000) 0.000 3.335 ( 0.000 0.000 0.000) 0.000 3.342 ( 0.000 0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.425 ( 0.000 0.000 0.000) 0.000 3.431 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.507 ( 0.000 0.000 0.000) 0.000 3.535 ( 0.000 0.000 0.000) 0.000 3.549 ( 0.000 0.000 0.000) 0.000 3.683 ( 0.000 0.000 0.000) 0.000 3.706 ( 0.000 0.000 0.000) 0.000 3.710 ( 0.000 0.000 0.000) 0.000 3.764 ( 0.000 0.000 0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 3.822 ( 0.000 0.000 0.000) 0.000 3.835 ( 0.000 0.000 0.000) 0.000 3.850 ( 0.000 0.000 0.000) 0.000 3.912 ( 0.000 0.000 0.000) 0.000 3.949 ( 0.000 0.000 0.000) 0.000 3.953 ( 0.000 0.000 0.000) 0.000 3.957 ( 0.000 0.000 0.000) 0.000 4.055 ( 0.000 0.000 0.000) 0.000 4.119 ( 0.000 0.000 0.000) 0.000 4.125 ( 0.000 0.000 0.000) 0.000 4.148 ( 0.000 0.000 0.000) 0.000 4.179 ( 0.000 0.000 0.000) 0.000 4.184 ( 0.000 0.000 0.000) 0.000 4.217 ( 0.000 0.000 0.000) 0.000 4.306 ( 0.000 0.000 0.000) 0.000 4.340 ( 0.000 0.000 0.000) 0.000 4.349 ( 0.000 0.000 0.000) 0.000 4.358 ( 0.000 0.000 0.000) 0.000 4.389 ( 0.000 0.000 0.000) 0.000 4.419 ( 0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 4.501 ( 0.000 0.000 0.000) 0.000 4.507 ( 0.000 0.000 0.000) 0.000 4.507 ( 0.000 0.000 0.000) 0.000 4.533 ( 0.000 0.000 0.000) 0.000 4.554 ( 0.000 0.000 0.000) 0.000 4.590 ( 0.000 0.000 0.000) 0.000 4.610 ( 0.000 0.000 0.000) 0.000 4.643 ( 0.000 0.000 0.000) 0.000 4.659 ( 0.000 0.000 0.000) 0.000 4.715 ( 0.000 0.000 0.000) 0.000 4.746 ( 0.000 0.000 0.000) 0.000 4.748 ( 0.000 0.000 0.000) 0.000 4.765 ( 0.000 0.000 0.000) 0.000 4.768 ( 0.000 0.000 0.000) 0.000 4.780 ( 0.000 0.000 0.000) 0.000 4.781 ( 0.000 0.000 0.000) 0.000 4.817 ( 0.000 0.000 0.000) 0.000 4.874 ( 0.000 0.000 0.000) 0.000 4.933 ( 0.000 0.000 0.000) 0.000 4.949 ( 0.000 0.000 0.000) 0.000 4.969 ( 0.000 0.000 0.000) 0.000 4.971 ( 0.000 0.000 0.000) 0.000 5.017 ( 0.000 0.000 0.000) 0.000 5.060 ( 0.000 0.000 0.000) 0.000 5.076 ( 0.000 0.000 0.000) 0.000 5.127 ( 0.000 0.000 0.000) 0.000 5.165 ( 0.000 0.000 0.000) 0.000 5.236 ( 0.000 0.000 0.000) 0.000 5.293 ( 0.000 0.000 0.000) 0.000 5.297 ( 0.000 0.000 0.000) 0.000 5.298 ( 0.000 0.000 0.000) 0.000 5.316 ( 0.000 0.000 0.000) 0.000 5.319 ( 0.000 0.000 0.000) 0.000 5.320 ( 0.000 0.000 0.000) 0.000 5.350 ( 0.000 0.000 0.000) 0.000 5.381 ( 0.000 0.000 0.000) 0.000 5.391 ( 0.000 0.000 0.000) 0.000 5.418 ( 0.000 0.000 0.000) 0.000 5.443 ( 0.000 0.000 0.000) 0.000 5.488 ( 0.000 0.000 0.000) 0.000 5.509 ( 0.000 0.000 0.000) 0.000 5.566 ( 0.000 0.000 0.000) 0.000 5.576 ( 0.000 0.000 0.000) 0.000 5.582 ( 0.000 0.000 0.000) 0.000 5.598 ( 0.000 0.000 0.000) 0.000 5.652 ( 0.000 0.000 0.000) 0.000 5.681 ( 0.000 0.000 0.000) 0.000 5.691 ( 0.000 0.000 0.000) 0.000 5.710 ( 0.000 0.000 0.000) 0.000 5.712 ( 0.000 0.000 0.000) 0.000 5.729 ( 0.000 0.000 0.000) 0.000 5.731 ( 0.000 0.000 0.000) 0.000 5.761 ( 0.000 0.000 0.000) 0.000 5.768 ( 0.000 0.000 0.000) 0.000 5.816 ( 0.000 0.000 0.000) 0.000 5.864 ( 0.000 0.000 0.000) 0.000 5.896 ( 0.000 0.000 0.000) 0.000 5.927 ( 0.000 0.000 0.000) 0.000 5.995 ( 0.000 0.000 0.000) 0.000 6.003 ( 0.000 0.000 0.000) 0.000 6.012 ( 0.000 0.000 0.000) 0.000 6.014 ( 0.000 0.000 0.000) 0.000 6.023 ( 0.000 0.000 0.000) 0.000 6.086 ( 0.000 0.000 0.000) 0.000 6.087 ( 0.000 0.000 0.000) 0.000 6.120 ( 0.000 0.000 0.000) 0.000 6.134 ( 0.000 0.000 0.000) 0.000 6.146 ( 0.000 0.000 0.000) 0.000 6.167 ( 0.000 0.000 0.000) 0.000 6.184 ( 0.000 0.000 0.000) 0.000 6.200 ( 0.000 0.000 0.000) 0.000 6.220 ( 0.000 0.000 0.000) 0.000 6.274 ( 0.000 0.000 0.000) 0.000 6.289 ( 0.000 0.000 0.000) 0.000 6.315 ( 0.000 0.000 0.000) 0.000 6.317 ( 0.000 0.000 0.000) 0.000 6.325 ( 0.000 0.000 0.000) 0.000 6.327 ( 0.000 0.000 0.000) 0.000 6.410 ( 0.000 0.000 0.000) 0.000 6.421 ( 0.000 0.000 0.000) 0.000 6.436 ( 0.000 0.000 0.000) 0.000 6.485 ( 0.000 0.000 0.000) 0.000 6.505 ( 0.000 0.000 0.000) 0.000 6.568 ( 0.000 0.000 0.000) 0.000 6.586 ( 0.000 0.000 0.000) 0.000 6.608 ( 0.000 0.000 0.000) 0.000 6.640 ( 0.000 0.000 0.000) 0.000 6.667 ( 0.000 0.000 0.000) 0.000 6.737 ( 0.000 0.000 0.000) 0.000 6.966 ( 0.000 0.000 0.000) 0.000 6.997 ( 0.000 0.000 0.000) 0.000 7.054 ( 0.000 0.000 0.000) 0.000 7.098 ( 0.000 0.000 0.000) 0.000 7.117 ( 0.000 0.000 0.000) 0.000 7.302 ( 0.000 0.000 0.000) 0.000 7.362 ( 0.000 0.000 0.000) 0.000 7.367 ( 0.000 0.000 0.000) 0.000 7.418 ( 0.000 0.000 0.000) 0.000 7.420 ( 0.000 0.000 0.000) 0.000 7.458 ( 0.000 0.000 0.000) 0.000 7.461 ( 0.000 0.000 0.000) 0.000 7.476 ( 0.000 0.000 0.000) 0.000 7.561 ( 0.000 0.000 0.000) 0.000 7.584 ( 0.000 0.000 0.000) 0.000 7.659 ( 0.000 0.000 0.000) 0.000 7.907 ( 0.000 0.000 0.000) 0.000 12.187 ( 0.000 0.000 0.000) 0.000 12.195 ( 0.000 0.000 0.000) 0.000 12.295 ( 0.000 0.000 0.000) 0.000 12.298 ( 0.000 0.000 0.000) 0.000 13.879 ( 0.000 0.000 0.000) 0.000 13.976 ( 0.000 0.000 0.000) 0.000 14.192 ( 0.000 0.000 0.000) 0.000 14.207 ( 0.000 0.000 0.000) 0.000 14.478 ( 0.000 0.000 0.000) 0.000 14.635 ( 0.000 0.000 0.000) 0.000 14.725 ( 0.000 0.000 0.000) 0.000 15.150 ( 0.000 0.000 0.000) 0.000 15.567 ( 0.000 0.000 0.000) 0.000 15.748 ( 0.000 0.000 0.000) 0.000 15.797 ( 0.000 0.000 0.000) 0.000 15.980 ( 0.000 0.000 0.000) 0.000 16.408 ( 0.000 0.000 0.000) 0.000 16.566 ( 0.000 0.000 0.000) 0.000 16.822 ( 0.000 0.000 0.000) 0.000 16.909 ( 0.000 0.000 0.000) 0.000 16.943 ( 0.000 0.000 0.000) 0.000 16.959 ( 0.000 0.000 0.000) 0.000 17.240 ( 0.000 0.000 0.000) 0.000 17.399 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/18) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( 18.006 0.000 0.000) 18.006 0.468 ( 23.984 0.000 0.000) 23.984 0.831 ( 41.535 0.000 0.000) 41.535 0.962 ( 4.235 0.000 0.000) 4.235 1.000 ( 0.864 0.000 0.000) 0.864 1.035 ( -1.213 0.000 0.000) 1.213 1.306 ( 2.462 0.000 0.000) 2.462 1.388 ( 3.727 0.000 0.000) 3.727 1.391 ( -1.174 0.000 0.000) 1.174 1.427 ( 2.804 0.000 0.000) 2.804 1.514 ( -6.008 0.000 0.000) 6.008 1.554 ( -4.647 0.000 0.000) 4.647 1.602 ( -1.718 0.000 0.000) 1.718 1.605 ( -9.666 0.000 0.000) 9.666 1.683 ( -8.020 0.000 0.000) 8.020 1.753 ( 2.315 0.000 0.000) 2.315 1.823 ( -0.584 0.000 0.000) 0.584 1.832 ( -0.297 0.000 0.000) 0.297 1.856 ( -6.388 0.000 0.000) 6.388 1.905 ( -3.075 0.000 0.000) 3.075 1.985 ( -3.566 0.000 0.000) 3.566 2.039 ( -7.640 0.000 0.000) 7.640 2.063 ( 1.046 0.000 0.000) 1.046 2.084 ( -0.489 0.000 0.000) 0.489 2.104 ( 4.438 0.000 0.000) 4.438 2.107 ( -2.270 0.000 0.000) 2.270 2.118 ( -1.020 0.000 0.000) 1.020 2.146 ( 6.525 0.000 0.000) 6.525 2.157 ( -2.466 0.000 0.000) 2.466 2.177 ( 4.850 0.000 0.000) 4.850 2.205 ( 1.232 0.000 0.000) 1.232 2.266 ( -4.609 0.000 0.000) 4.609 2.294 ( -1.321 0.000 0.000) 1.321 2.328 ( -3.503 0.000 0.000) 3.503 2.389 ( -2.945 0.000 0.000) 2.945 2.429 ( -1.334 0.000 0.000) 1.334 2.438 ( 0.042 0.000 0.000) 0.042 2.490 ( 2.935 0.000 0.000) 2.935 2.544 ( -0.690 0.000 0.000) 0.690 2.580 ( 1.425 0.000 0.000) 1.425 2.586 ( -0.698 0.000 0.000) 0.698 2.591 ( -8.599 0.000 0.000) 8.599 2.599 ( -3.425 0.000 0.000) 3.425 2.663 ( -6.336 0.000 0.000) 6.336 2.675 ( -3.257 0.000 0.000) 3.257 2.678 ( -0.328 0.000 0.000) 0.328 2.687 ( 0.874 0.000 0.000) 0.874 2.709 ( -4.699 0.000 0.000) 4.699 2.734 ( 1.108 0.000 0.000) 1.108 2.783 ( 3.487 0.000 0.000) 3.487 2.845 ( 0.246 0.000 0.000) 0.246 2.862 ( 3.696 0.000 0.000) 3.696 2.868 ( -3.340 0.000 0.000) 3.340 2.898 ( -3.685 0.000 0.000) 3.685 2.914 ( -3.276 0.000 0.000) 3.276 2.932 ( 2.685 0.000 0.000) 2.685 2.941 ( 2.734 0.000 0.000) 2.734 2.998 ( 6.946 0.000 0.000) 6.946 3.039 ( 0.660 0.000 0.000) 0.660 3.050 ( -3.001 0.000 0.000) 3.001 3.094 ( -1.511 0.000 0.000) 1.511 3.095 ( 1.112 0.000 0.000) 1.112 3.109 ( -2.153 0.000 0.000) 2.153 3.119 ( -1.850 0.000 0.000) 1.850 3.175 ( -0.625 0.000 0.000) 0.625 3.204 ( -2.171 0.000 0.000) 2.171 3.233 ( -4.274 0.000 0.000) 4.274 3.255 ( 6.819 0.000 0.000) 6.819 3.296 ( 3.192 0.000 0.000) 3.192 3.307 ( 3.002 0.000 0.000) 3.002 3.326 ( 5.591 0.000 0.000) 5.591 3.363 ( 7.005 0.000 0.000) 7.005 3.396 ( -1.867 0.000 0.000) 1.867 3.424 ( 7.880 0.000 0.000) 7.880 3.427 ( -1.477 0.000 0.000) 1.477 3.442 ( 4.978 0.000 0.000) 4.978 3.469 ( -1.161 0.000 0.000) 1.161 3.494 ( 0.219 0.000 0.000) 0.219 3.504 ( -0.716 0.000 0.000) 0.716 3.509 ( 2.604 0.000 0.000) 2.604 3.516 ( -1.624 0.000 0.000) 1.624 3.572 ( 5.051 0.000 0.000) 5.051 3.598 ( 8.079 0.000 0.000) 8.079 3.685 ( -0.153 0.000 0.000) 0.153 3.693 ( -4.329 0.000 0.000) 4.329 3.740 ( 1.740 0.000 0.000) 1.740 3.773 ( 3.480 0.000 0.000) 3.480 3.807 ( -1.368 0.000 0.000) 1.368 3.808 ( -3.365 0.000 0.000) 3.365 3.843 ( -2.432 0.000 0.000) 2.432 3.851 ( 2.200 0.000 0.000) 2.200 3.887 ( -1.955 0.000 0.000) 1.955 3.915 ( -2.030 0.000 0.000) 2.030 3.946 ( 9.121 0.000 0.000) 9.121 3.988 ( -2.476 0.000 0.000) 2.476 4.035 ( -2.042 0.000 0.000) 2.042 4.079 ( -0.282 0.000 0.000) 0.282 4.117 ( 0.220 0.000 0.000) 0.220 4.129 ( 1.622 0.000 0.000) 1.622 4.176 ( -0.532 0.000 0.000) 0.532 4.228 ( -0.971 0.000 0.000) 0.971 4.267 ( 2.199 0.000 0.000) 2.199 4.282 ( -4.557 0.000 0.000) 4.557 4.309 ( -4.044 0.000 0.000) 4.044 4.344 ( 0.340 0.000 0.000) 0.340 4.381 ( -3.017 0.000 0.000) 3.017 4.392 ( 1.646 0.000 0.000) 1.646 4.433 ( 2.094 0.000 0.000) 2.094 4.459 ( -1.083 0.000 0.000) 1.083 4.490 ( -2.843 0.000 0.000) 2.843 4.497 ( 1.087 0.000 0.000) 1.087 4.516 ( 1.005 0.000 0.000) 1.005 4.517 ( 1.642 0.000 0.000) 1.642 4.536 ( -0.671 0.000 0.000) 0.671 4.565 ( 3.493 0.000 0.000) 3.493 4.602 ( 0.813 0.000 0.000) 0.813 4.604 ( -3.474 0.000 0.000) 3.474 4.620 ( 0.945 0.000 0.000) 0.945 4.679 ( -4.142 0.000 0.000) 4.142 4.708 ( -1.309 0.000 0.000) 1.309 4.725 ( -4.464 0.000 0.000) 4.464 4.751 ( -0.991 0.000 0.000) 0.991 4.774 ( -0.773 0.000 0.000) 0.773 4.783 ( 2.891 0.000 0.000) 2.891 4.799 ( -1.107 0.000 0.000) 1.107 4.812 ( 2.026 0.000 0.000) 2.026 4.849 ( 0.557 0.000 0.000) 0.557 4.858 ( -3.206 0.000 0.000) 3.206 4.930 ( 2.899 0.000 0.000) 2.899 4.957 ( -1.076 0.000 0.000) 1.076 4.967 ( 1.537 0.000 0.000) 1.537 4.970 ( -2.405 0.000 0.000) 2.405 5.028 ( -0.017 0.000 0.000) 0.017 5.039 ( -6.945 0.000 0.000) 6.945 5.080 ( 0.994 0.000 0.000) 0.994 5.095 ( 1.215 0.000 0.000) 1.215 5.180 ( 2.115 0.000 0.000) 2.115 5.194 ( -6.271 0.000 0.000) 6.271 5.227 ( -1.270 0.000 0.000) 1.270 5.278 ( 0.273 0.000 0.000) 0.273 5.314 ( -2.139 0.000 0.000) 2.139 5.332 ( 3.283 0.000 0.000) 3.283 5.339 ( 1.227 0.000 0.000) 1.227 5.357 ( 4.600 0.000 0.000) 4.600 5.395 ( -1.214 0.000 0.000) 1.214 5.404 ( 1.468 0.000 0.000) 1.468 5.423 ( -3.820 0.000 0.000) 3.820 5.445 ( -0.915 0.000 0.000) 0.915 5.476 ( 4.218 0.000 0.000) 4.218 5.542 ( 2.065 0.000 0.000) 2.065 5.558 ( 3.827 0.000 0.000) 3.827 5.564 ( -1.301 0.000 0.000) 1.301 5.588 ( 2.654 0.000 0.000) 2.654 5.607 ( 0.307 0.000 0.000) 0.307 5.635 ( 3.850 0.000 0.000) 3.850 5.680 ( -2.388 0.000 0.000) 2.388 5.695 ( -1.094 0.000 0.000) 1.094 5.702 ( 1.354 0.000 0.000) 1.354 5.719 ( 1.292 0.000 0.000) 1.292 5.724 ( 1.360 0.000 0.000) 1.360 5.746 ( -0.514 0.000 0.000) 0.514 5.793 ( 2.358 0.000 0.000) 2.358 5.807 ( 6.107 0.000 0.000) 6.107 5.814 ( -0.459 0.000 0.000) 0.459 5.833 ( -2.607 0.000 0.000) 2.607 5.884 ( -0.882 0.000 0.000) 0.882 5.932 ( 0.305 0.000 0.000) 0.305 5.950 ( -1.241 0.000 0.000) 1.241 5.974 ( -1.393 0.000 0.000) 1.393 6.026 ( 1.356 0.000 0.000) 1.356 6.029 ( 1.637 0.000 0.000) 1.637 6.065 ( -1.971 0.000 0.000) 1.971 6.078 ( 1.587 0.000 0.000) 1.587 6.086 ( 0.249 0.000 0.000) 0.249 6.119 ( 2.091 0.000 0.000) 2.091 6.133 ( -1.387 0.000 0.000) 1.387 6.135 ( -0.061 0.000 0.000) 0.061 6.136 ( 0.945 0.000 0.000) 0.945 6.173 ( 0.670 0.000 0.000) 0.670 6.200 ( 0.189 0.000 0.000) 0.189 6.219 ( -0.368 0.000 0.000) 0.368 6.246 ( -0.007 0.000 0.000) 0.007 6.270 ( -0.027 0.000 0.000) 0.027 6.281 ( -3.432 0.000 0.000) 3.432 6.307 ( 1.132 0.000 0.000) 1.132 6.316 ( -0.914 0.000 0.000) 0.914 6.346 ( 2.635 0.000 0.000) 2.635 6.350 ( 1.019 0.000 0.000) 1.019 6.394 ( -1.675 0.000 0.000) 1.675 6.431 ( -0.514 0.000 0.000) 0.514 6.442 ( 2.128 0.000 0.000) 2.128 6.490 ( -1.356 0.000 0.000) 1.356 6.521 ( 2.785 0.000 0.000) 2.785 6.575 ( 0.614 0.000 0.000) 0.614 6.596 ( -1.761 0.000 0.000) 1.761 6.622 ( -1.699 0.000 0.000) 1.699 6.654 ( -0.327 0.000 0.000) 0.327 6.737 ( -0.271 0.000 0.000) 0.271 6.957 ( -0.355 0.000 0.000) 0.355 6.996 ( 0.009 0.000 0.000) 0.009 7.039 ( -1.483 0.000 0.000) 1.483 7.078 ( -1.984 0.000 0.000) 1.984 7.159 ( 3.869 0.000 0.000) 3.869 7.316 ( 1.322 0.000 0.000) 1.322 7.355 ( -0.886 0.000 0.000) 0.886 7.368 ( 0.080 0.000 0.000) 0.080 7.408 ( -1.149 0.000 0.000) 1.149 7.412 ( -0.654 0.000 0.000) 0.654 7.450 ( -0.545 0.000 0.000) 0.545 7.451 ( -0.069 0.000 0.000) 0.069 7.472 ( 1.062 0.000 0.000) 1.062 7.561 ( 0.280 0.000 0.000) 0.280 7.571 ( -1.268 0.000 0.000) 1.268 7.662 ( 0.514 0.000 0.000) 0.514 7.717 ( -2.919 0.000 0.000) 2.919 7.858 ( -4.594 0.000 0.000) 4.594 12.202 ( 1.453 0.000 0.000) 1.453 12.205 ( 1.058 0.000 0.000) 1.058 12.289 ( -0.724 0.000 0.000) 0.724 12.292 ( -0.696 0.000 0.000) 0.696 14.038 ( 5.534 0.000 0.000) 5.534 14.215 ( 0.541 0.000 0.000) 0.541 14.221 ( 2.914 0.000 0.000) 2.914 14.490 ( -3.556 0.000 0.000) 3.556 14.532 ( 5.402 0.000 0.000) 5.402 14.743 ( 1.910 0.000 0.000) 1.910 14.942 ( -2.933 0.000 0.000) 2.933 15.061 ( -8.466 0.000 0.000) 8.466 15.584 ( 1.703 0.000 0.000) 1.703 15.731 ( -1.766 0.000 0.000) 1.766 15.844 ( 4.211 0.000 0.000) 4.211 15.983 ( 0.196 0.000 0.000) 0.196 16.451 ( 4.372 0.000 0.000) 4.372 16.535 ( -2.691 0.000 0.000) 2.691 16.721 ( -8.937 0.000 0.000) 8.937 16.875 ( -5.917 0.000 0.000) 5.917 16.985 ( 2.694 0.000 0.000) 2.694 17.005 ( 4.457 0.000 0.000) 4.457 17.212 ( -2.817 0.000 0.000) 2.817 17.359 ( -4.103 0.000 0.000) 4.103 ======================= Grid point 2 (3/18) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 16.336 0.000 0.000) 16.336 0.906 ( 20.403 0.000 0.000) 20.403 0.939 ( -8.751 0.000 0.000) 8.751 1.047 ( 1.612 0.000 0.000) 1.612 1.062 ( 5.454 0.000 0.000) 5.454 1.293 ( -13.166 0.000 0.000) 13.166 1.359 ( 1.702 0.000 0.000) 1.702 1.362 ( -0.845 0.000 0.000) 0.845 1.410 ( -3.278 0.000 0.000) 3.278 1.421 ( -1.979 0.000 0.000) 1.979 1.439 ( -5.745 0.000 0.000) 5.745 1.453 ( -3.717 0.000 0.000) 3.717 1.560 ( 30.597 0.000 0.000) 30.597 1.603 ( 3.091 0.000 0.000) 3.091 1.696 ( -6.778 0.000 0.000) 6.778 1.759 ( 13.244 0.000 0.000) 13.244 1.807 ( -1.145 0.000 0.000) 1.145 1.811 ( -1.726 0.000 0.000) 1.726 1.828 ( 2.300 0.000 0.000) 2.300 1.858 ( -1.399 0.000 0.000) 1.399 1.890 ( -4.897 0.000 0.000) 4.897 1.908 ( -2.363 0.000 0.000) 2.363 2.009 ( -9.555 0.000 0.000) 9.555 2.046 ( -11.859 0.000 0.000) 11.859 2.073 ( 0.035 0.000 0.000) 0.035 2.098 ( 0.567 0.000 0.000) 0.567 2.107 ( -0.617 0.000 0.000) 0.617 2.112 ( -2.700 0.000 0.000) 2.700 2.193 ( 1.107 0.000 0.000) 1.107 2.215 ( 0.203 0.000 0.000) 0.203 2.226 ( -3.372 0.000 0.000) 3.372 2.265 ( 4.571 0.000 0.000) 4.571 2.298 ( -2.725 0.000 0.000) 2.725 2.320 ( 8.052 0.000 0.000) 8.052 2.335 ( -3.036 0.000 0.000) 3.036 2.367 ( -4.476 0.000 0.000) 4.476 2.414 ( -2.569 0.000 0.000) 2.569 2.433 ( -0.997 0.000 0.000) 0.997 2.523 ( -1.775 0.000 0.000) 1.775 2.533 ( 0.147 0.000 0.000) 0.147 2.546 ( -0.235 0.000 0.000) 0.235 2.573 ( -0.370 0.000 0.000) 0.370 2.600 ( 0.704 0.000 0.000) 0.704 2.610 ( -1.435 0.000 0.000) 1.435 2.636 ( -0.456 0.000 0.000) 0.456 2.657 ( -1.865 0.000 0.000) 1.865 2.673 ( 0.951 0.000 0.000) 0.951 2.718 ( 1.598 0.000 0.000) 1.598 2.777 ( -5.407 0.000 0.000) 5.407 2.777 ( 1.561 0.000 0.000) 1.561 2.800 ( -3.611 0.000 0.000) 3.611 2.805 ( -0.910 0.000 0.000) 0.910 2.876 ( 2.354 0.000 0.000) 2.354 2.898 ( 0.842 0.000 0.000) 0.842 2.900 ( 0.596 0.000 0.000) 0.596 2.922 ( -2.979 0.000 0.000) 2.979 2.973 ( 0.598 0.000 0.000) 0.598 2.999 ( -2.632 0.000 0.000) 2.632 3.016 ( -3.975 0.000 0.000) 3.975 3.022 ( -2.970 0.000 0.000) 2.970 3.095 ( 5.984 0.000 0.000) 5.984 3.118 ( 3.801 0.000 0.000) 3.801 3.119 ( 1.656 0.000 0.000) 1.656 3.124 ( 1.227 0.000 0.000) 1.227 3.223 ( 0.900 0.000 0.000) 0.900 3.238 ( 4.141 0.000 0.000) 4.141 3.240 ( 2.958 0.000 0.000) 2.958 3.322 ( -0.743 0.000 0.000) 0.743 3.327 ( -4.430 0.000 0.000) 4.430 3.335 ( -8.089 0.000 0.000) 8.089 3.361 ( -0.076 0.000 0.000) 0.076 3.389 ( -3.554 0.000 0.000) 3.554 3.394 ( 6.896 0.000 0.000) 6.896 3.407 ( 3.255 0.000 0.000) 3.255 3.408 ( 2.774 0.000 0.000) 2.774 3.470 ( -2.062 0.000 0.000) 2.062 3.490 ( -2.545 0.000 0.000) 2.545 3.490 ( -0.675 0.000 0.000) 0.675 3.552 ( 5.714 0.000 0.000) 5.714 3.567 ( 5.250 0.000 0.000) 5.250 3.576 ( 3.306 0.000 0.000) 3.306 3.595 ( -1.280 0.000 0.000) 1.280 3.677 ( -0.099 0.000 0.000) 0.099 3.728 ( 6.841 0.000 0.000) 6.841 3.730 ( -5.389 0.000 0.000) 5.389 3.755 ( 5.997 0.000 0.000) 5.997 3.815 ( -0.587 0.000 0.000) 0.587 3.816 ( 1.154 0.000 0.000) 1.154 3.832 ( -0.366 0.000 0.000) 0.366 3.841 ( 7.554 0.000 0.000) 7.554 3.859 ( -3.929 0.000 0.000) 3.929 3.870 ( 2.912 0.000 0.000) 2.912 3.904 ( -5.247 0.000 0.000) 5.247 3.929 ( 4.831 0.000 0.000) 4.831 4.000 ( -2.190 0.000 0.000) 2.190 4.043 ( -6.371 0.000 0.000) 6.371 4.106 ( 6.761 0.000 0.000) 6.761 4.155 ( 2.982 0.000 0.000) 2.982 4.162 ( -3.126 0.000 0.000) 3.126 4.166 ( 1.370 0.000 0.000) 1.370 4.186 ( 2.954 0.000 0.000) 2.954 4.211 ( -1.761 0.000 0.000) 1.761 4.220 ( -4.397 0.000 0.000) 4.397 4.263 ( -2.100 0.000 0.000) 2.100 4.338 ( -0.860 0.000 0.000) 0.860 4.354 ( -0.991 0.000 0.000) 0.991 4.400 ( -3.803 0.000 0.000) 3.803 4.401 ( 0.143 0.000 0.000) 0.143 4.410 ( -4.152 0.000 0.000) 4.152 4.439 ( -3.132 0.000 0.000) 3.132 4.499 ( 2.878 0.000 0.000) 2.878 4.542 ( 2.165 0.000 0.000) 2.165 4.551 ( -1.571 0.000 0.000) 1.571 4.565 ( 1.686 0.000 0.000) 1.686 4.573 ( 1.789 0.000 0.000) 1.789 4.594 ( -1.798 0.000 0.000) 1.798 4.616 ( 0.966 0.000 0.000) 0.966 4.650 ( 1.307 0.000 0.000) 1.307 4.655 ( -2.815 0.000 0.000) 2.815 4.665 ( 2.226 0.000 0.000) 2.226 4.696 ( 1.012 0.000 0.000) 1.012 4.735 ( 1.400 0.000 0.000) 1.400 4.742 ( -2.656 0.000 0.000) 2.656 4.787 ( 2.263 0.000 0.000) 2.263 4.811 ( -3.582 0.000 0.000) 3.582 4.842 ( 0.998 0.000 0.000) 0.998 4.843 ( 2.139 0.000 0.000) 2.139 4.853 ( -0.174 0.000 0.000) 0.174 4.897 ( -5.924 0.000 0.000) 5.924 4.910 ( -2.957 0.000 0.000) 2.957 4.956 ( 1.250 0.000 0.000) 1.250 4.968 ( 1.101 0.000 0.000) 1.101 4.981 ( -0.292 0.000 0.000) 0.292 5.024 ( -5.579 0.000 0.000) 5.579 5.045 ( 1.726 0.000 0.000) 1.726 5.076 ( -1.204 0.000 0.000) 1.204 5.186 ( 2.738 0.000 0.000) 2.738 5.229 ( -0.904 0.000 0.000) 0.904 5.248 ( 4.312 0.000 0.000) 4.312 5.289 ( -0.035 0.000 0.000) 0.035 5.312 ( 4.455 0.000 0.000) 4.455 5.324 ( -1.914 0.000 0.000) 1.914 5.342 ( -4.153 0.000 0.000) 4.153 5.391 ( 2.809 0.000 0.000) 2.809 5.393 ( -1.991 0.000 0.000) 1.991 5.409 ( 1.752 0.000 0.000) 1.752 5.433 ( -0.751 0.000 0.000) 0.751 5.441 ( 1.009 0.000 0.000) 1.009 5.491 ( -3.213 0.000 0.000) 3.213 5.507 ( -0.651 0.000 0.000) 0.651 5.576 ( 1.022 0.000 0.000) 1.022 5.589 ( 1.568 0.000 0.000) 1.568 5.614 ( 0.829 0.000 0.000) 0.829 5.646 ( -0.239 0.000 0.000) 0.239 5.660 ( -0.626 0.000 0.000) 0.626 5.668 ( -0.380 0.000 0.000) 0.380 5.705 ( -0.075 0.000 0.000) 0.075 5.712 ( 0.863 0.000 0.000) 0.863 5.742 ( 1.282 0.000 0.000) 1.282 5.767 ( 1.144 0.000 0.000) 1.144 5.772 ( 2.648 0.000 0.000) 2.648 5.799 ( -0.100 0.000 0.000) 0.100 5.824 ( -0.518 0.000 0.000) 0.518 5.830 ( -1.897 0.000 0.000) 1.897 5.846 ( 7.556 0.000 0.000) 7.556 5.931 ( -0.468 0.000 0.000) 0.468 5.931 ( -1.846 0.000 0.000) 1.846 5.937 ( 2.831 0.000 0.000) 2.831 5.951 ( 0.348 0.000 0.000) 0.348 6.000 ( -5.751 0.000 0.000) 5.751 6.056 ( 1.951 0.000 0.000) 1.951 6.078 ( 3.485 0.000 0.000) 3.485 6.105 ( 0.949 0.000 0.000) 0.949 6.113 ( -2.699 0.000 0.000) 2.699 6.115 ( 3.162 0.000 0.000) 3.162 6.131 ( -0.263 0.000 0.000) 0.263 6.140 ( -0.404 0.000 0.000) 0.404 6.142 ( 2.632 0.000 0.000) 2.632 6.183 ( -0.590 0.000 0.000) 0.590 6.190 ( -2.216 0.000 0.000) 2.216 6.207 ( 0.402 0.000 0.000) 0.402 6.234 ( -3.477 0.000 0.000) 3.477 6.242 ( -0.425 0.000 0.000) 0.425 6.244 ( -0.253 0.000 0.000) 0.253 6.305 ( 0.296 0.000 0.000) 0.296 6.335 ( -2.443 0.000 0.000) 2.443 6.347 ( 2.868 0.000 0.000) 2.868 6.385 ( 0.094 0.000 0.000) 0.094 6.388 ( 1.384 0.000 0.000) 1.384 6.415 ( -1.191 0.000 0.000) 1.191 6.471 ( 0.350 0.000 0.000) 0.350 6.486 ( 1.108 0.000 0.000) 1.108 6.553 ( -1.002 0.000 0.000) 1.002 6.567 ( 1.736 0.000 0.000) 1.736 6.582 ( -2.403 0.000 0.000) 2.403 6.584 ( -0.002 0.000 0.000) 0.002 6.675 ( 2.145 0.000 0.000) 2.145 6.717 ( -1.791 0.000 0.000) 1.791 6.966 ( 1.349 0.000 0.000) 1.349 7.002 ( -2.149 0.000 0.000) 2.149 7.003 ( 0.844 0.000 0.000) 0.844 7.033 ( -2.257 0.000 0.000) 2.257 7.243 ( 4.485 0.000 0.000) 4.485 7.318 ( -3.051 0.000 0.000) 3.051 7.347 ( 1.712 0.000 0.000) 1.712 7.374 ( 0.662 0.000 0.000) 0.662 7.380 ( -1.682 0.000 0.000) 1.682 7.393 ( -1.165 0.000 0.000) 1.165 7.446 ( 0.061 0.000 0.000) 0.061 7.449 ( -0.164 0.000 0.000) 0.164 7.500 ( 1.858 0.000 0.000) 1.858 7.539 ( -1.966 0.000 0.000) 1.966 7.584 ( 2.324 0.000 0.000) 2.324 7.648 ( -3.929 0.000 0.000) 3.929 7.688 ( 2.485 0.000 0.000) 2.485 7.760 ( -4.839 0.000 0.000) 4.839 12.234 ( 1.768 0.000 0.000) 1.768 12.237 ( 1.952 0.000 0.000) 1.952 12.267 ( -1.525 0.000 0.000) 1.525 12.271 ( -1.482 0.000 0.000) 1.482 14.147 ( 4.981 0.000 0.000) 4.981 14.210 ( -1.530 0.000 0.000) 1.530 14.299 ( 4.941 0.000 0.000) 4.941 14.401 ( -5.353 0.000 0.000) 5.353 14.673 ( 8.944 0.000 0.000) 8.944 14.796 ( 3.484 0.000 0.000) 3.484 14.866 ( -10.786 0.000 0.000) 10.786 14.871 ( -4.096 0.000 0.000) 4.096 15.628 ( 2.816 0.000 0.000) 2.816 15.685 ( -2.860 0.000 0.000) 2.860 15.929 ( 3.917 0.000 0.000) 3.917 15.978 ( -1.113 0.000 0.000) 1.113 16.497 ( -0.255 0.000 0.000) 0.255 16.556 ( -6.622 0.000 0.000) 6.622 16.570 ( 7.671 0.000 0.000) 7.671 16.730 ( -8.543 0.000 0.000) 8.543 17.054 ( 4.248 0.000 0.000) 4.248 17.116 ( 6.779 0.000 0.000) 6.779 17.140 ( -4.402 0.000 0.000) 4.402 17.250 ( -6.752 0.000 0.000) 6.752 ======================= Grid point 5 (4/18) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.317 ( 0.000 17.150 0.000) 17.150 0.330 ( 0.000 17.925 0.000) 17.925 0.617 ( 0.000 30.232 0.000) 30.232 0.998 ( 0.000 2.353 0.000) 2.353 1.010 ( 0.000 0.919 0.000) 0.919 1.032 ( 0.000 9.804 0.000) 9.804 1.276 ( 0.000 -10.861 0.000) 10.861 1.298 ( 0.000 -1.478 0.000) 1.478 1.317 ( 0.000 4.464 0.000) 4.464 1.425 ( 0.000 0.934 0.000) 0.934 1.438 ( 0.000 -12.929 0.000) 12.929 1.509 ( 0.000 -3.479 0.000) 3.479 1.639 ( 0.000 -1.709 0.000) 1.709 1.701 ( 0.000 -3.193 0.000) 3.193 1.707 ( 0.000 0.276 0.000) 0.276 1.782 ( 0.000 -3.007 0.000) 3.007 1.840 ( 0.000 2.362 0.000) 2.362 1.883 ( 0.000 1.123 0.000) 1.123 1.899 ( 0.000 -3.165 0.000) 3.165 1.912 ( 0.000 -6.574 0.000) 6.574 1.992 ( 0.000 -1.374 0.000) 1.374 1.997 ( 0.000 -1.934 0.000) 1.934 2.065 ( 0.000 2.801 0.000) 2.801 2.067 ( 0.000 0.287 0.000) 0.287 2.083 ( 0.000 3.075 0.000) 3.075 2.159 ( 0.000 -2.027 0.000) 2.027 2.159 ( 0.000 2.211 0.000) 2.211 2.162 ( 0.000 1.633 0.000) 1.633 2.192 ( 0.000 -1.436 0.000) 1.436 2.199 ( 0.000 4.415 0.000) 4.415 2.260 ( 0.000 10.104 0.000) 10.104 2.288 ( 0.000 -0.335 0.000) 0.335 2.342 ( 0.000 2.416 0.000) 2.416 2.403 ( 0.000 2.667 0.000) 2.667 2.457 ( 0.000 1.057 0.000) 1.057 2.458 ( 0.000 0.490 0.000) 0.490 2.471 ( 0.000 1.530 0.000) 1.530 2.479 ( 0.000 0.965 0.000) 0.965 2.543 ( 0.000 -1.593 0.000) 1.593 2.593 ( 0.000 -0.517 0.000) 0.517 2.606 ( 0.000 -3.053 0.000) 3.053 2.615 ( 0.000 -1.153 0.000) 1.153 2.706 ( 0.000 0.925 0.000) 0.925 2.710 ( 0.000 -1.909 0.000) 1.909 2.716 ( 0.000 6.964 0.000) 6.964 2.743 ( 0.000 -0.796 0.000) 0.796 2.749 ( 0.000 1.275 0.000) 1.275 2.759 ( 0.000 2.513 0.000) 2.513 2.769 ( 0.000 -4.110 0.000) 4.110 2.779 ( 0.000 1.832 0.000) 1.832 2.799 ( 0.000 -0.315 0.000) 0.315 2.816 ( 0.000 -0.307 0.000) 0.307 2.848 ( 0.000 3.947 0.000) 3.947 2.890 ( 0.000 -1.942 0.000) 1.942 2.901 ( 0.000 -0.214 0.000) 0.214 2.967 ( 0.000 4.225 0.000) 4.225 2.983 ( 0.000 3.857 0.000) 3.857 3.018 ( 0.000 -0.446 0.000) 0.446 3.054 ( 0.000 -3.859 0.000) 3.859 3.061 ( 0.000 3.438 0.000) 3.438 3.108 ( 0.000 -1.053 0.000) 1.053 3.118 ( 0.000 -2.734 0.000) 2.734 3.131 ( 0.000 -0.899 0.000) 0.899 3.140 ( 0.000 4.073 0.000) 4.073 3.160 ( 0.000 -2.751 0.000) 2.751 3.175 ( 0.000 1.727 0.000) 1.727 3.211 ( 0.000 -1.485 0.000) 1.485 3.226 ( 0.000 2.496 0.000) 2.496 3.236 ( 0.000 -6.645 0.000) 6.645 3.271 ( 0.000 -0.413 0.000) 0.413 3.272 ( 0.000 -5.912 0.000) 5.912 3.285 ( 0.000 0.430 0.000) 0.430 3.307 ( 0.000 -4.403 0.000) 4.403 3.352 ( 0.000 1.349 0.000) 1.349 3.388 ( 0.000 -7.559 0.000) 7.559 3.394 ( 0.000 -0.487 0.000) 0.487 3.435 ( 0.000 -2.530 0.000) 2.530 3.470 ( 0.000 -0.445 0.000) 0.445 3.476 ( 0.000 -1.318 0.000) 1.318 3.505 ( 0.000 -0.659 0.000) 0.659 3.505 ( 0.000 5.753 0.000) 5.753 3.534 ( 0.000 -1.983 0.000) 1.983 3.537 ( 0.000 -0.828 0.000) 0.828 3.665 ( 0.000 0.458 0.000) 0.458 3.719 ( 0.000 -3.969 0.000) 3.969 3.723 ( 0.000 3.788 0.000) 3.788 3.736 ( 0.000 2.065 0.000) 2.065 3.752 ( 0.000 -3.389 0.000) 3.389 3.760 ( 0.000 -7.030 0.000) 7.030 3.815 ( 0.000 -2.197 0.000) 2.197 3.833 ( 0.000 0.512 0.000) 0.512 3.840 ( 0.000 -9.980 0.000) 9.980 3.943 ( 0.000 0.738 0.000) 0.738 4.017 ( 0.000 2.570 0.000) 2.570 4.019 ( 0.000 -5.403 0.000) 5.403 4.022 ( 0.000 2.908 0.000) 2.908 4.091 ( 0.000 1.948 0.000) 1.948 4.111 ( 0.000 -4.628 0.000) 4.628 4.120 ( 0.000 -1.814 0.000) 1.814 4.207 ( 0.000 3.470 0.000) 3.470 4.208 ( 0.000 5.202 0.000) 5.202 4.234 ( 0.000 0.959 0.000) 0.959 4.338 ( 0.000 1.411 0.000) 1.411 4.340 ( 0.000 -3.249 0.000) 3.249 4.374 ( 0.000 -0.158 0.000) 0.158 4.376 ( 0.000 3.393 0.000) 3.393 4.404 ( 0.000 -0.893 0.000) 0.893 4.446 ( 0.000 -0.600 0.000) 0.600 4.460 ( 0.000 2.757 0.000) 2.757 4.463 ( 0.000 -1.419 0.000) 1.419 4.489 ( 0.000 -2.306 0.000) 2.306 4.518 ( 0.000 -0.819 0.000) 0.819 4.551 ( 0.000 0.838 0.000) 0.838 4.561 ( 0.000 0.778 0.000) 0.778 4.594 ( 0.000 -0.801 0.000) 0.801 4.602 ( 0.000 0.833 0.000) 0.833 4.646 ( 0.000 1.737 0.000) 1.737 4.655 ( 0.000 -2.569 0.000) 2.569 4.713 ( 0.000 -2.772 0.000) 2.772 4.725 ( 0.000 -2.905 0.000) 2.905 4.739 ( 0.000 1.376 0.000) 1.376 4.740 ( 0.000 0.723 0.000) 0.723 4.768 ( 0.000 -0.824 0.000) 0.824 4.792 ( 0.000 2.954 0.000) 2.954 4.795 ( 0.000 1.703 0.000) 1.703 4.821 ( 0.000 0.742 0.000) 0.742 4.891 ( 0.000 1.304 0.000) 1.304 4.929 ( 0.000 0.592 0.000) 0.592 4.931 ( 0.000 -3.448 0.000) 3.448 4.953 ( 0.000 -2.626 0.000) 2.626 4.980 ( 0.000 4.351 0.000) 4.351 5.043 ( 0.000 1.209 0.000) 1.209 5.070 ( 0.000 1.542 0.000) 1.542 5.086 ( 0.000 2.236 0.000) 2.236 5.139 ( 0.000 1.088 0.000) 1.088 5.148 ( 0.000 -0.418 0.000) 0.418 5.168 ( 0.000 0.027 0.000) 0.027 5.239 ( 0.000 -4.885 0.000) 4.885 5.266 ( 0.000 1.703 0.000) 1.703 5.281 ( 0.000 -1.289 0.000) 1.289 5.297 ( 0.000 -1.331 0.000) 1.331 5.327 ( 0.000 -0.095 0.000) 0.095 5.328 ( 0.000 0.671 0.000) 0.671 5.331 ( 0.000 0.778 0.000) 0.778 5.356 ( 0.000 -0.543 0.000) 0.543 5.356 ( 0.000 -4.207 0.000) 4.207 5.402 ( 0.000 0.900 0.000) 0.900 5.438 ( 0.000 1.268 0.000) 1.268 5.456 ( 0.000 -0.246 0.000) 0.246 5.459 ( 0.000 -3.316 0.000) 3.316 5.537 ( 0.000 1.265 0.000) 1.265 5.551 ( 0.000 -0.513 0.000) 0.513 5.560 ( 0.000 -1.466 0.000) 1.466 5.569 ( 0.000 -0.488 0.000) 0.488 5.648 ( 0.000 3.950 0.000) 3.950 5.669 ( 0.000 -1.563 0.000) 1.563 5.676 ( 0.000 -1.454 0.000) 1.454 5.684 ( 0.000 2.502 0.000) 2.502 5.714 ( 0.000 0.529 0.000) 0.529 5.720 ( 0.000 0.537 0.000) 0.537 5.762 ( 0.000 1.678 0.000) 1.678 5.774 ( 0.000 1.138 0.000) 1.138 5.775 ( 0.000 1.094 0.000) 1.094 5.824 ( 0.000 5.191 0.000) 5.191 5.830 ( 0.000 -4.544 0.000) 4.544 5.845 ( 0.000 1.564 0.000) 1.564 5.874 ( 0.000 1.966 0.000) 1.966 5.921 ( 0.000 2.133 0.000) 2.133 6.005 ( 0.000 0.742 0.000) 0.742 6.014 ( 0.000 1.032 0.000) 1.032 6.027 ( 0.000 0.147 0.000) 0.147 6.044 ( 0.000 1.241 0.000) 1.241 6.058 ( 0.000 1.129 0.000) 1.129 6.091 ( 0.000 0.820 0.000) 0.820 6.107 ( 0.000 -1.171 0.000) 1.171 6.110 ( 0.000 -0.592 0.000) 0.592 6.153 ( 0.000 1.535 0.000) 1.535 6.158 ( 0.000 1.392 0.000) 1.392 6.182 ( 0.000 -0.423 0.000) 0.423 6.188 ( 0.000 1.931 0.000) 1.931 6.203 ( 0.000 0.437 0.000) 0.437 6.232 ( 0.000 0.910 0.000) 0.910 6.252 ( 0.000 -0.395 0.000) 0.395 6.268 ( 0.000 -1.494 0.000) 1.494 6.304 ( 0.000 -1.237 0.000) 1.237 6.337 ( 0.000 0.776 0.000) 0.776 6.342 ( 0.000 -3.599 0.000) 3.599 6.369 ( 0.000 2.489 0.000) 2.489 6.420 ( 0.000 -0.372 0.000) 0.372 6.425 ( 0.000 -1.034 0.000) 1.034 6.489 ( 0.000 4.494 0.000) 4.494 6.516 ( 0.000 1.382 0.000) 1.382 6.523 ( 0.000 3.481 0.000) 3.481 6.567 ( 0.000 -0.080 0.000) 0.080 6.579 ( 0.000 -0.690 0.000) 0.690 6.639 ( 0.000 4.164 0.000) 4.164 6.651 ( 0.000 -1.671 0.000) 1.671 6.724 ( 0.000 -1.291 0.000) 1.291 6.782 ( 0.000 -4.291 0.000) 4.291 6.980 ( 0.000 -2.052 0.000) 2.052 7.014 ( 0.000 4.159 0.000) 4.159 7.102 ( 0.000 4.910 0.000) 4.910 7.126 ( 0.000 0.796 0.000) 0.796 7.298 ( 0.000 -0.593 0.000) 0.593 7.358 ( 0.000 -0.217 0.000) 0.217 7.363 ( 0.000 -0.378 0.000) 0.378 7.406 ( 0.000 -1.022 0.000) 1.022 7.414 ( 0.000 -0.865 0.000) 0.865 7.445 ( 0.000 -2.266 0.000) 2.266 7.450 ( 0.000 -1.003 0.000) 1.003 7.476 ( 0.000 0.028 0.000) 0.028 7.478 ( 0.000 0.264 0.000) 0.264 7.551 ( 0.000 -0.203 0.000) 0.203 7.639 ( 0.000 -1.688 0.000) 1.688 7.683 ( 0.000 -1.471 0.000) 1.471 7.825 ( 0.000 -8.093 0.000) 8.093 12.197 ( 0.000 1.030 0.000) 1.030 12.202 ( 0.000 0.735 0.000) 0.735 12.284 ( 0.000 -1.197 0.000) 1.197 12.285 ( 0.000 -1.372 0.000) 1.372 13.911 ( 0.000 3.415 0.000) 3.415 14.003 ( 0.000 2.836 0.000) 2.836 14.185 ( 0.000 -1.098 0.000) 1.098 14.205 ( 0.000 -4.000 0.000) 4.000 14.497 ( 0.000 2.040 0.000) 2.040 14.694 ( 0.000 6.573 0.000) 6.573 14.696 ( 0.000 -3.041 0.000) 3.041 15.540 ( 0.000 -18.408 0.000) 18.408 15.589 ( 0.000 2.442 0.000) 2.442 15.766 ( 0.000 0.570 0.000) 0.570 15.796 ( 0.000 -0.218 0.000) 0.218 15.890 ( 0.000 -7.459 0.000) 7.459 16.526 ( 0.000 9.368 0.000) 9.368 16.599 ( 0.000 3.185 0.000) 3.185 16.952 ( 0.000 4.519 0.000) 4.519 16.993 ( 0.000 3.726 0.000) 3.726 17.014 ( 0.000 5.880 0.000) 5.880 17.226 ( 0.000 -1.580 0.000) 1.580 17.404 ( 0.000 0.627 0.000) 0.627 17.677 ( 0.000 -7.152 0.000) 7.152 ======================= Grid point 6 (5/18) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 18.840 9.465 0.000) 21.084 0.615 ( 12.458 18.156 0.000) 22.019 0.916 ( 30.746 8.972 0.000) 32.029 1.017 ( 2.012 0.625 0.000) 2.107 1.043 ( 2.257 2.790 0.000) 3.588 1.049 ( 2.319 7.197 0.000) 7.561 1.257 ( -1.182 -8.575 0.000) 8.656 1.291 ( -2.011 -3.106 0.000) 3.701 1.334 ( 0.359 -5.530 0.000) 5.542 1.441 ( 1.690 2.079 0.000) 2.679 1.482 ( -1.010 -3.488 0.000) 3.631 1.499 ( 4.849 -3.357 0.000) 5.897 1.589 ( -5.847 0.596 0.000) 5.877 1.592 ( -2.887 -1.128 0.000) 3.100 1.708 ( -5.944 2.533 0.000) 6.461 1.795 ( 1.809 1.720 0.000) 2.496 1.830 ( -2.652 -0.093 0.000) 2.654 1.850 ( -4.837 0.367 0.000) 4.851 1.858 ( -0.205 -1.092 0.000) 1.111 1.864 ( -2.945 -3.120 0.000) 4.290 1.997 ( -1.149 -1.386 0.000) 1.800 1.999 ( -7.514 -1.195 0.000) 7.608 2.055 ( -0.151 2.114 0.000) 2.119 2.074 ( 0.085 -1.610 0.000) 1.612 2.097 ( 4.709 -2.926 0.000) 5.544 2.112 ( -1.330 1.613 0.000) 2.091 2.117 ( -2.170 1.663 0.000) 2.734 2.136 ( -1.289 1.733 0.000) 2.160 2.162 ( -1.672 -3.222 0.000) 3.630 2.230 ( 1.317 3.694 0.000) 3.922 2.242 ( -3.089 3.083 0.000) 4.365 2.311 ( 0.486 2.574 0.000) 2.619 2.333 ( 0.387 4.742 0.000) 4.758 2.362 ( -3.119 2.065 0.000) 3.741 2.421 ( -2.450 1.318 0.000) 2.782 2.443 ( -1.154 1.713 0.000) 2.065 2.455 ( -3.298 2.243 0.000) 3.988 2.496 ( 0.640 0.937 0.000) 1.134 2.532 ( -1.538 -1.644 0.000) 2.251 2.556 ( 0.580 0.549 0.000) 0.798 2.578 ( -3.626 1.299 0.000) 3.851 2.595 ( -6.568 -1.029 0.000) 6.649 2.618 ( -1.014 -0.829 0.000) 1.310 2.669 ( -2.646 1.495 0.000) 3.039 2.690 ( 0.047 0.138 0.000) 0.146 2.723 ( -1.596 3.767 0.000) 4.091 2.726 ( -2.913 2.187 0.000) 3.643 2.734 ( 0.481 0.692 0.000) 0.842 2.744 ( -3.670 1.346 0.000) 3.909 2.806 ( 2.956 3.287 0.000) 4.421 2.817 ( 1.418 -4.010 0.000) 4.254 2.841 ( 1.397 1.425 0.000) 1.996 2.863 ( -0.809 0.245 0.000) 0.845 2.903 ( -3.032 -1.348 0.000) 3.319 2.907 ( -2.881 0.349 0.000) 2.902 2.931 ( 0.210 0.655 0.000) 0.688 2.939 ( 0.734 0.565 0.000) 0.926 3.039 ( 3.234 0.548 0.000) 3.280 3.044 ( 0.773 1.589 0.000) 1.767 3.076 ( 0.102 1.455 0.000) 1.458 3.098 ( -1.310 0.389 0.000) 1.366 3.098 ( 0.542 -0.095 0.000) 0.551 3.116 ( -1.605 -0.339 0.000) 1.641 3.129 ( -1.739 0.790 0.000) 1.910 3.157 ( 0.428 0.258 0.000) 0.500 3.184 ( 0.042 -2.962 0.000) 2.963 3.239 ( 3.708 -3.401 0.000) 5.032 3.252 ( -1.236 0.148 0.000) 1.245 3.272 ( 5.898 -4.648 0.000) 7.509 3.282 ( -0.463 0.059 0.000) 0.467 3.311 ( 1.736 0.836 0.000) 1.927 3.349 ( 4.251 -2.214 0.000) 4.793 3.354 ( 1.023 -3.960 0.000) 4.090 3.376 ( 4.334 -2.001 0.000) 4.773 3.405 ( 1.708 -5.234 0.000) 5.506 3.439 ( -1.588 -2.110 0.000) 2.640 3.440 ( 3.000 -1.800 0.000) 3.499 3.458 ( -1.203 -2.669 0.000) 2.928 3.473 ( 0.394 -0.934 0.000) 1.014 3.506 ( 3.496 -3.572 0.000) 4.998 3.545 ( 2.069 0.766 0.000) 2.206 3.573 ( 2.631 0.600 0.000) 2.698 3.590 ( 6.633 2.677 0.000) 7.152 3.692 ( 1.285 -3.156 0.000) 3.408 3.703 ( 2.671 -2.061 0.000) 3.374 3.711 ( -5.087 -1.173 0.000) 5.220 3.726 ( -2.522 -5.635 0.000) 6.174 3.730 ( -0.873 1.196 0.000) 1.481 3.762 ( 1.219 -1.837 0.000) 2.205 3.848 ( 2.282 -1.459 0.000) 2.708 3.857 ( 2.237 -0.936 0.000) 2.424 3.868 ( -2.054 -0.205 0.000) 2.064 3.910 ( 4.650 -0.934 0.000) 4.743 3.952 ( -0.887 0.154 0.000) 0.900 4.008 ( -2.284 3.307 0.000) 4.019 4.056 ( -0.865 0.605 0.000) 1.056 4.076 ( 1.428 0.033 0.000) 1.428 4.132 ( 0.636 0.888 0.000) 1.092 4.149 ( 3.278 -1.155 0.000) 3.476 4.196 ( -2.973 0.529 0.000) 3.020 4.218 ( 0.807 1.685 0.000) 1.869 4.230 ( 0.084 1.259 0.000) 1.262 4.312 ( -2.308 -1.450 0.000) 2.725 4.325 ( -4.172 3.946 0.000) 5.743 4.333 ( -0.770 -0.216 0.000) 0.800 4.386 ( 0.280 -0.304 0.000) 0.413 4.417 ( 0.738 -4.792 0.000) 4.848 4.423 ( -2.386 1.738 0.000) 2.952 4.436 ( -2.214 -0.887 0.000) 2.385 4.458 ( 1.843 0.410 0.000) 1.888 4.510 ( -3.568 -0.235 0.000) 3.576 4.516 ( 0.694 -1.913 0.000) 2.036 4.519 ( 0.090 -2.149 0.000) 2.151 4.550 ( -0.645 -1.039 0.000) 1.223 4.587 ( -4.445 6.239 0.000) 7.660 4.602 ( 1.124 -0.781 0.000) 1.368 4.639 ( -0.911 0.803 0.000) 1.215 4.639 ( 0.211 1.923 0.000) 1.934 4.685 ( -2.700 -1.310 0.000) 3.001 4.688 ( -2.354 0.630 0.000) 2.437 4.712 ( -1.121 -1.251 0.000) 1.680 4.745 ( -0.185 0.157 0.000) 0.242 4.747 ( -0.679 -0.112 0.000) 0.688 4.791 ( -2.269 -0.718 0.000) 2.380 4.802 ( 1.065 0.968 0.000) 1.440 4.813 ( -0.607 0.151 0.000) 0.626 4.831 ( 0.265 2.490 0.000) 2.504 4.907 ( 1.629 -1.198 0.000) 2.022 4.943 ( -1.395 1.293 0.000) 1.902 4.978 ( 1.389 0.985 0.000) 1.703 4.985 ( -1.015 2.296 0.000) 2.511 5.013 ( -2.446 2.905 0.000) 3.797 5.059 ( -2.703 -0.120 0.000) 2.705 5.065 ( 0.349 2.997 0.000) 3.017 5.094 ( -1.290 2.321 0.000) 2.655 5.107 ( -0.219 3.310 0.000) 3.317 5.163 ( 1.451 -0.517 0.000) 1.540 5.190 ( -5.320 -0.030 0.000) 5.320 5.242 ( 0.308 0.918 0.000) 0.969 5.249 ( -0.073 -2.883 0.000) 2.884 5.305 ( -0.787 -0.635 0.000) 1.011 5.308 ( 2.467 -1.219 0.000) 2.751 5.347 ( 1.359 -2.254 0.000) 2.632 5.357 ( 1.721 1.442 0.000) 2.245 5.379 ( 0.366 -1.142 0.000) 1.199 5.385 ( -1.819 -2.954 0.000) 3.469 5.394 ( 0.297 -1.452 0.000) 1.482 5.432 ( -0.861 -0.084 0.000) 0.865 5.476 ( 3.548 -0.587 0.000) 3.596 5.525 ( 3.969 -3.251 0.000) 5.130 5.527 ( 0.220 -0.582 0.000) 0.622 5.579 ( 0.699 0.494 0.000) 0.856 5.601 ( 3.101 0.917 0.000) 3.234 5.619 ( 2.966 1.326 0.000) 3.249 5.640 ( 0.529 1.204 0.000) 1.315 5.692 ( -3.443 1.551 0.000) 3.776 5.697 ( 2.440 -1.427 0.000) 2.827 5.724 ( -1.306 1.885 0.000) 2.293 5.730 ( 0.907 1.501 0.000) 1.754 5.750 ( 1.071 1.765 0.000) 2.064 5.763 ( 0.235 1.068 0.000) 1.094 5.786 ( 4.074 -0.125 0.000) 4.076 5.800 ( -2.531 -3.128 0.000) 4.024 5.839 ( 3.385 2.383 0.000) 4.140 5.857 ( 1.292 3.127 0.000) 3.384 5.881 ( 2.707 -3.785 0.000) 4.653 5.889 ( 1.550 0.333 0.000) 1.585 5.903 ( -0.754 -0.991 0.000) 1.245 6.003 ( 0.270 -0.070 0.000) 0.279 6.013 ( -1.214 2.773 0.000) 3.027 6.036 ( 1.008 0.173 0.000) 1.023 6.065 ( 0.740 -1.974 0.000) 2.108 6.069 ( 1.207 0.854 0.000) 1.479 6.098 ( -0.559 0.418 0.000) 0.698 6.127 ( -1.562 0.847 0.000) 1.777 6.129 ( 2.075 1.429 0.000) 2.519 6.131 ( 0.853 -0.425 0.000) 0.953 6.149 ( -0.164 1.284 0.000) 1.295 6.194 ( -0.124 -1.122 0.000) 1.129 6.205 ( 0.583 0.439 0.000) 0.730 6.228 ( -0.963 2.149 0.000) 2.355 6.230 ( 2.858 -0.780 0.000) 2.963 6.237 ( -0.615 -0.010 0.000) 0.615 6.293 ( 0.904 -0.252 0.000) 0.938 6.317 ( -0.006 1.361 0.000) 1.361 6.329 ( 1.674 -1.796 0.000) 2.455 6.341 ( 0.963 -1.803 0.000) 2.044 6.380 ( 0.086 3.793 0.000) 3.794 6.409 ( -0.621 -1.631 0.000) 1.745 6.443 ( 1.652 -0.575 0.000) 1.749 6.447 ( -2.282 5.133 0.000) 5.617 6.504 ( -1.188 1.482 0.000) 1.900 6.534 ( 0.952 1.673 0.000) 1.925 6.574 ( 0.767 0.003 0.000) 0.767 6.606 ( -0.805 -1.556 0.000) 1.752 6.610 ( -2.586 0.843 0.000) 2.720 6.657 ( 0.680 1.642 0.000) 1.778 6.721 ( -0.517 -1.510 0.000) 1.596 6.890 ( 5.323 -9.401 0.000) 10.803 6.979 ( -0.123 -2.104 0.000) 2.108 7.035 ( 1.978 2.281 0.000) 3.019 7.089 ( -1.175 5.161 0.000) 5.293 7.161 ( 3.187 0.079 0.000) 3.188 7.307 ( 0.661 -1.121 0.000) 1.301 7.355 ( -0.317 0.139 0.000) 0.346 7.367 ( 0.344 -0.269 0.000) 0.437 7.406 ( -0.222 -0.660 0.000) 0.697 7.407 ( -0.843 -0.109 0.000) 0.850 7.442 ( -0.795 -0.415 0.000) 0.897 7.444 ( -0.224 -0.772 0.000) 0.804 7.453 ( 0.818 -2.327 0.000) 2.466 7.528 ( 1.638 -2.606 0.000) 3.078 7.543 ( -0.641 -1.026 0.000) 1.210 7.630 ( -1.179 -2.756 0.000) 2.998 7.649 ( -2.450 -2.882 0.000) 3.783 7.782 ( -4.008 -7.535 0.000) 8.535 12.209 ( 1.281 0.869 0.000) 1.548 12.212 ( 1.031 0.712 0.000) 1.253 12.282 ( -0.382 -1.043 0.000) 1.111 12.283 ( -0.366 -0.778 0.000) 0.860 14.048 ( 4.146 1.369 0.000) 4.366 14.136 ( 9.048 -8.307 0.000) 12.283 14.209 ( 2.331 -1.618 0.000) 2.837 14.247 ( 5.521 -9.701 0.000) 11.162 14.549 ( 5.137 1.784 0.000) 5.438 14.695 ( 0.533 3.463 0.000) 3.503 14.714 ( 1.914 -2.917 0.000) 3.489 15.297 ( -18.338 -6.057 0.000) 19.312 15.604 ( 1.501 2.265 0.000) 2.717 15.738 ( -1.926 1.089 0.000) 2.213 15.857 ( 3.085 -2.131 0.000) 3.749 15.900 ( 0.919 -7.130 0.000) 7.189 16.556 ( 3.149 8.408 0.000) 8.979 16.584 ( -1.063 4.994 0.000) 5.105 16.879 ( -7.224 6.001 0.000) 9.391 17.026 ( 3.348 2.342 0.000) 4.086 17.028 ( 1.215 5.294 0.000) 5.432 17.167 ( -28.008 18.113 0.000) 33.354 17.201 ( -2.476 -1.251 0.000) 2.774 17.356 ( -4.692 -0.286 0.000) 4.701 ======================= Grid point 7 (6/18) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 12.029 14.429 0.000) 18.786 0.930 ( 16.614 2.895 0.000) 16.865 1.037 ( -5.207 8.527 0.000) 9.991 1.048 ( 1.708 -0.347 0.000) 1.742 1.103 ( 3.815 2.527 0.000) 4.576 1.207 ( -1.120 -8.531 0.000) 8.604 1.276 ( -1.882 -3.451 0.000) 3.931 1.295 ( -3.776 -6.560 0.000) 7.569 1.369 ( -2.915 1.277 0.000) 3.182 1.399 ( -7.124 3.169 0.000) 7.797 1.516 ( 2.176 -1.661 0.000) 2.738 1.529 ( 19.529 -0.349 0.000) 19.532 1.585 ( -1.096 6.906 0.000) 6.992 1.628 ( -1.792 2.972 0.000) 3.471 1.679 ( 9.600 -3.624 0.000) 10.261 1.720 ( -3.036 -2.980 0.000) 4.254 1.775 ( 1.272 0.330 0.000) 1.314 1.812 ( -3.310 -2.232 0.000) 3.992 1.830 ( 3.144 0.715 0.000) 3.224 1.831 ( -3.107 -2.139 0.000) 3.772 1.879 ( -6.864 -1.953 0.000) 7.136 1.953 ( 1.048 2.659 0.000) 2.858 2.032 ( -4.069 1.916 0.000) 4.498 2.035 ( -4.793 2.068 0.000) 5.220 2.068 ( -3.045 0.275 0.000) 3.057 2.096 ( -6.570 -0.095 0.000) 6.570 2.118 ( 2.252 1.188 0.000) 2.546 2.123 ( 1.110 2.138 0.000) 2.409 2.187 ( 2.354 0.533 0.000) 2.413 2.223 ( 1.504 -0.458 0.000) 1.572 2.240 ( -0.442 -1.000 0.000) 1.093 2.291 ( 0.122 3.020 0.000) 3.022 2.303 ( -4.848 0.964 0.000) 4.943 2.326 ( -1.176 2.091 0.000) 2.399 2.372 ( -4.139 0.920 0.000) 4.240 2.377 ( -1.842 -2.610 0.000) 3.195 2.425 ( 1.473 5.100 0.000) 5.309 2.477 ( -0.194 3.667 0.000) 3.672 2.510 ( 0.193 -0.777 0.000) 0.800 2.511 ( -2.353 -1.014 0.000) 2.562 2.573 ( 1.641 1.933 0.000) 2.535 2.583 ( 1.369 3.129 0.000) 3.415 2.615 ( 0.706 0.658 0.000) 0.965 2.645 ( -1.903 -1.305 0.000) 2.308 2.660 ( -0.871 2.766 0.000) 2.900 2.681 ( -2.282 3.051 0.000) 3.810 2.716 ( -0.143 4.065 0.000) 4.068 2.719 ( 2.234 0.351 0.000) 2.261 2.752 ( 0.649 -0.356 0.000) 0.740 2.776 ( -3.605 -1.085 0.000) 3.765 2.794 ( -4.086 -0.556 0.000) 4.124 2.800 ( -2.993 -0.315 0.000) 3.009 2.886 ( 1.769 -0.943 0.000) 2.005 2.894 ( 0.707 -0.200 0.000) 0.734 2.907 ( 4.019 2.909 0.000) 4.961 2.934 ( -0.350 -0.293 0.000) 0.456 2.967 ( -0.122 -0.161 0.000) 0.202 2.996 ( -2.430 -3.396 0.000) 4.175 3.013 ( -3.945 0.310 0.000) 3.957 3.021 ( -4.035 1.804 0.000) 4.420 3.117 ( 3.039 1.542 0.000) 3.408 3.119 ( 1.531 -0.172 0.000) 1.540 3.134 ( 2.729 1.255 0.000) 3.004 3.146 ( 2.098 2.122 0.000) 2.984 3.215 ( 0.895 -0.977 0.000) 1.325 3.236 ( 2.536 -1.310 0.000) 2.854 3.238 ( 2.435 0.510 0.000) 2.488 3.285 ( 0.420 -2.351 0.000) 2.388 3.290 ( -3.539 -2.433 0.000) 4.294 3.310 ( 0.053 -3.399 0.000) 3.400 3.320 ( -0.909 -5.367 0.000) 5.443 3.350 ( -5.937 -1.132 0.000) 6.044 3.372 ( 2.125 -2.514 0.000) 3.292 3.382 ( 3.326 -2.173 0.000) 3.973 3.434 ( 2.762 -0.568 0.000) 2.820 3.460 ( 0.806 -3.113 0.000) 3.216 3.460 ( 4.110 -4.782 0.000) 6.305 3.479 ( -0.566 -2.252 0.000) 2.322 3.501 ( -2.531 -1.457 0.000) 2.921 3.527 ( -2.734 0.670 0.000) 2.814 3.567 ( 3.474 -4.606 0.000) 5.769 3.621 ( 2.803 -3.942 0.000) 4.837 3.669 ( -1.113 -0.058 0.000) 1.114 3.680 ( 2.445 -4.464 0.000) 5.090 3.705 ( 3.878 -2.412 0.000) 4.567 3.729 ( 0.031 2.418 0.000) 2.418 3.751 ( -0.500 -2.783 0.000) 2.827 3.754 ( 0.600 -3.937 0.000) 3.983 3.804 ( 2.251 -0.315 0.000) 2.273 3.856 ( -2.609 -0.437 0.000) 2.645 3.874 ( 4.933 1.949 0.000) 5.305 3.902 ( 2.243 -0.587 0.000) 2.318 3.927 ( 2.478 4.890 0.000) 5.482 3.976 ( -0.637 4.094 0.000) 4.143 4.023 ( -0.411 2.385 0.000) 2.420 4.063 ( 5.533 -2.738 0.000) 6.173 4.075 ( -4.895 1.393 0.000) 5.090 4.139 ( -1.739 -1.974 0.000) 2.631 4.161 ( 3.676 0.246 0.000) 3.684 4.200 ( -2.285 1.303 0.000) 2.630 4.203 ( -3.930 2.534 0.000) 4.677 4.221 ( 1.079 1.017 0.000) 1.483 4.263 ( 1.302 4.951 0.000) 5.119 4.266 ( -0.421 -0.985 0.000) 1.072 4.325 ( 0.206 -2.445 0.000) 2.454 4.369 ( -1.321 0.648 0.000) 1.472 4.370 ( -3.134 -1.695 0.000) 3.563 4.400 ( -0.106 1.140 0.000) 1.145 4.416 ( -3.187 -0.334 0.000) 3.205 4.441 ( -3.439 1.213 0.000) 3.646 4.480 ( -0.768 -2.691 0.000) 2.798 4.497 ( 0.735 -0.747 0.000) 1.048 4.516 ( -2.391 -4.077 0.000) 4.726 4.525 ( -0.901 -4.961 0.000) 5.042 4.553 ( 2.885 -0.729 0.000) 2.976 4.602 ( -1.196 2.380 0.000) 2.664 4.636 ( -1.066 -1.869 0.000) 2.152 4.646 ( -0.378 -0.447 0.000) 0.585 4.664 ( -0.221 2.406 0.000) 2.416 4.669 ( 1.629 0.595 0.000) 1.734 4.696 ( 1.864 -0.499 0.000) 1.929 4.735 ( -0.274 1.153 0.000) 1.185 4.742 ( -0.332 -0.429 0.000) 0.543 4.776 ( -2.262 -2.004 0.000) 3.022 4.804 ( 1.085 -0.690 0.000) 1.286 4.828 ( -0.099 -1.664 0.000) 1.667 4.846 ( 2.678 1.185 0.000) 2.928 4.903 ( -2.888 0.242 0.000) 2.899 4.930 ( -0.122 2.062 0.000) 2.066 4.947 ( -2.350 4.389 0.000) 4.978 4.966 ( -0.476 0.276 0.000) 0.550 4.997 ( -0.210 2.636 0.000) 2.645 5.014 ( -3.784 0.158 0.000) 3.788 5.014 ( -0.999 5.288 0.000) 5.382 5.087 ( 0.238 2.870 0.000) 2.880 5.094 ( -0.126 0.845 0.000) 0.854 5.190 ( 2.125 1.440 0.000) 2.566 5.207 ( 1.487 -1.367 0.000) 2.020 5.249 ( 1.748 0.166 0.000) 1.756 5.295 ( -0.058 0.245 0.000) 0.251 5.317 ( 5.870 0.288 0.000) 5.877 5.322 ( -2.696 -1.526 0.000) 3.098 5.329 ( -0.628 0.244 0.000) 0.673 5.375 ( 0.654 -2.732 0.000) 2.810 5.378 ( 1.136 -0.631 0.000) 1.299 5.389 ( 0.045 -1.960 0.000) 1.960 5.396 ( -0.699 -1.693 0.000) 1.832 5.424 ( -2.099 -1.943 0.000) 2.861 5.513 ( 0.338 -0.101 0.000) 0.353 5.516 ( -1.008 2.238 0.000) 2.454 5.564 ( 1.584 -0.224 0.000) 1.600 5.592 ( -0.108 0.167 0.000) 0.199 5.623 ( -0.801 0.414 0.000) 0.902 5.634 ( -0.039 -0.864 0.000) 0.865 5.673 ( 1.426 1.093 0.000) 1.797 5.692 ( -0.696 1.502 0.000) 1.655 5.702 ( 2.500 0.141 0.000) 2.504 5.725 ( -1.023 1.311 0.000) 1.663 5.745 ( -0.782 -1.762 0.000) 1.928 5.758 ( -0.762 0.937 0.000) 1.208 5.764 ( 3.640 -0.205 0.000) 3.646 5.814 ( -0.857 -0.917 0.000) 1.255 5.823 ( 3.149 0.488 0.000) 3.187 5.847 ( -1.399 1.871 0.000) 2.337 5.883 ( 3.209 4.284 0.000) 5.352 5.922 ( 1.612 -0.366 0.000) 1.653 5.928 ( 1.640 -0.092 0.000) 1.642 5.940 ( 2.706 -0.989 0.000) 2.881 5.982 ( -1.956 2.350 0.000) 3.058 5.994 ( -4.160 0.711 0.000) 4.220 6.043 ( 1.741 -1.350 0.000) 2.204 6.064 ( 0.818 -0.054 0.000) 0.819 6.071 ( -0.324 -3.336 0.000) 3.352 6.101 ( -1.684 -0.236 0.000) 1.700 6.127 ( 2.225 1.357 0.000) 2.606 6.139 ( 0.420 -0.025 0.000) 0.421 6.140 ( -0.782 0.403 0.000) 0.880 6.168 ( -1.569 0.607 0.000) 1.683 6.174 ( 2.493 1.855 0.000) 3.107 6.216 ( -0.379 1.225 0.000) 1.283 6.217 ( 0.383 0.906 0.000) 0.984 6.223 ( -1.184 0.804 0.000) 1.431 6.267 ( 1.560 1.318 0.000) 2.043 6.291 ( -0.498 1.279 0.000) 1.372 6.327 ( -0.841 -0.617 0.000) 1.043 6.332 ( -1.182 2.026 0.000) 2.346 6.371 ( 1.611 2.498 0.000) 2.973 6.380 ( 1.424 -0.780 0.000) 1.623 6.400 ( -0.583 -0.595 0.000) 0.833 6.414 ( -1.593 3.101 0.000) 3.486 6.489 ( 0.561 1.963 0.000) 2.042 6.494 ( 2.696 0.219 0.000) 2.705 6.538 ( -1.039 -0.774 0.000) 1.295 6.568 ( -2.522 -1.271 0.000) 2.824 6.575 ( 0.102 0.525 0.000) 0.535 6.584 ( -0.141 -0.050 0.000) 0.149 6.676 ( 1.222 0.659 0.000) 1.389 6.702 ( -1.372 -1.177 0.000) 1.807 6.946 ( 1.821 -3.843 0.000) 4.253 6.972 ( -0.759 -2.629 0.000) 2.736 7.058 ( 0.316 3.667 0.000) 3.681 7.066 ( -0.892 5.534 0.000) 5.605 7.233 ( 3.953 -1.101 0.000) 4.103 7.297 ( -2.237 -1.940 0.000) 2.961 7.356 ( 0.811 0.642 0.000) 1.034 7.375 ( 0.023 -0.109 0.000) 0.111 7.384 ( -0.812 0.565 0.000) 0.989 7.394 ( -0.844 0.109 0.000) 0.851 7.440 ( 0.263 -0.884 0.000) 0.922 7.444 ( -0.008 -0.338 0.000) 0.338 7.484 ( 2.339 -2.108 0.000) 3.149 7.528 ( -1.503 -1.242 0.000) 1.950 7.539 ( 0.669 -3.256 0.000) 3.324 7.575 ( -3.041 -5.123 0.000) 5.958 7.644 ( 1.392 -4.669 0.000) 4.872 7.698 ( -4.027 -6.332 0.000) 7.504 12.238 ( 1.566 0.465 0.000) 1.634 12.240 ( 1.647 0.380 0.000) 1.691 12.268 ( -1.211 -0.034 0.000) 1.211 12.268 ( -1.077 -0.298 0.000) 1.118 14.133 ( 4.063 -0.924 0.000) 4.167 14.184 ( -0.810 -2.431 0.000) 2.563 14.266 ( 3.290 -3.560 0.000) 4.847 14.313 ( -0.571 -8.588 0.000) 8.607 14.666 ( 5.446 -0.040 0.000) 5.446 14.711 ( 0.195 -1.996 0.000) 2.005 14.778 ( 5.807 -1.981 0.000) 6.136 14.975 ( -14.138 -0.919 0.000) 14.168 15.643 ( 2.478 1.797 0.000) 3.061 15.693 ( -2.600 1.292 0.000) 2.903 15.902 ( 1.636 -3.718 0.000) 4.062 15.915 ( 0.288 -5.964 0.000) 5.971 16.584 ( 2.154 8.393 0.000) 8.665 16.652 ( 6.774 7.234 0.000) 9.910 16.696 ( -9.536 11.128 0.000) 14.655 16.819 ( -10.993 8.969 0.000) 14.187 17.073 ( 3.003 1.791 0.000) 3.496 17.115 ( 5.317 -0.060 0.000) 5.317 17.141 ( -3.019 -0.048 0.000) 3.019 17.242 ( -6.685 -1.040 0.000) 6.765 ======================= Grid point 10 (7/18) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 0.000 15.731 0.000) 15.731 0.643 ( 0.000 16.389 0.000) 16.389 0.860 ( 0.000 -8.003 0.000) 8.003 0.908 ( 0.000 -11.873 0.000) 11.873 1.047 ( 0.000 4.107 0.000) 4.107 1.166 ( 0.000 -6.598 0.000) 6.598 1.179 ( 0.000 5.868 0.000) 5.868 1.260 ( 0.000 -3.019 0.000) 3.019 1.306 ( 0.000 8.467 0.000) 8.467 1.412 ( 0.000 2.474 0.000) 2.474 1.485 ( 0.000 4.158 0.000) 4.158 1.509 ( 0.000 1.262 0.000) 1.262 1.631 ( 0.000 2.361 0.000) 2.361 1.653 ( 0.000 -0.563 0.000) 0.563 1.707 ( 0.000 -2.854 0.000) 2.854 1.715 ( 0.000 -5.436 0.000) 5.436 1.815 ( 0.000 -0.372 0.000) 0.372 1.835 ( 0.000 0.194 0.000) 0.194 1.863 ( 0.000 -1.165 0.000) 1.165 1.877 ( 0.000 -2.216 0.000) 2.216 1.977 ( 0.000 0.320 0.000) 0.320 1.992 ( 0.000 -0.557 0.000) 0.557 2.077 ( 0.000 0.725 0.000) 0.725 2.102 ( 0.000 -1.798 0.000) 1.798 2.119 ( 0.000 -0.459 0.000) 0.459 2.119 ( 0.000 2.768 0.000) 2.768 2.136 ( 0.000 -2.729 0.000) 2.729 2.160 ( 0.000 -1.546 0.000) 1.546 2.242 ( 0.000 5.558 0.000) 5.558 2.305 ( 0.000 6.887 0.000) 6.887 2.334 ( 0.000 -2.652 0.000) 2.652 2.335 ( 0.000 4.727 0.000) 4.727 2.384 ( 0.000 2.482 0.000) 2.482 2.419 ( 0.000 -2.492 0.000) 2.492 2.425 ( 0.000 -4.791 0.000) 4.791 2.433 ( 0.000 -2.561 0.000) 2.561 2.526 ( 0.000 3.975 0.000) 3.975 2.529 ( 0.000 0.906 0.000) 0.906 2.552 ( 0.000 4.617 0.000) 4.617 2.553 ( 0.000 -1.849 0.000) 1.849 2.578 ( 0.000 -0.980 0.000) 0.980 2.602 ( 0.000 -0.098 0.000) 0.098 2.684 ( 0.000 0.304 0.000) 0.304 2.699 ( 0.000 -3.532 0.000) 3.532 2.722 ( 0.000 -0.338 0.000) 0.338 2.726 ( 0.000 0.613 0.000) 0.613 2.786 ( 0.000 1.042 0.000) 1.042 2.793 ( 0.000 1.664 0.000) 1.664 2.797 ( 0.000 0.405 0.000) 0.405 2.812 ( 0.000 4.034 0.000) 4.034 2.845 ( 0.000 -2.481 0.000) 2.481 2.848 ( 0.000 3.880 0.000) 3.880 2.850 ( 0.000 3.293 0.000) 3.293 2.901 ( 0.000 0.110 0.000) 0.110 2.920 ( 0.000 -0.626 0.000) 0.626 2.941 ( 0.000 -6.658 0.000) 6.658 3.018 ( 0.000 -5.667 0.000) 5.667 3.020 ( 0.000 2.226 0.000) 2.226 3.023 ( 0.000 0.225 0.000) 0.225 3.026 ( 0.000 0.469 0.000) 0.469 3.075 ( 0.000 -1.105 0.000) 1.105 3.105 ( 0.000 1.303 0.000) 1.303 3.117 ( 0.000 -3.071 0.000) 3.071 3.124 ( 0.000 0.962 0.000) 0.962 3.149 ( 0.000 -0.636 0.000) 0.636 3.166 ( 0.000 -1.780 0.000) 1.780 3.166 ( 0.000 -0.238 0.000) 0.238 3.190 ( 0.000 -5.062 0.000) 5.062 3.206 ( 0.000 -2.597 0.000) 2.597 3.209 ( 0.000 -4.669 0.000) 4.669 3.239 ( 0.000 1.382 0.000) 1.382 3.259 ( 0.000 0.695 0.000) 0.695 3.328 ( 0.000 4.912 0.000) 4.912 3.346 ( 0.000 3.693 0.000) 3.693 3.358 ( 0.000 -0.314 0.000) 0.314 3.379 ( 0.000 -0.195 0.000) 0.195 3.410 ( 0.000 -1.687 0.000) 1.687 3.436 ( 0.000 -3.371 0.000) 3.371 3.458 ( 0.000 -1.220 0.000) 1.220 3.471 ( 0.000 -3.608 0.000) 3.608 3.490 ( 0.000 3.606 0.000) 3.606 3.551 ( 0.000 2.818 0.000) 2.818 3.613 ( 0.000 -1.071 0.000) 1.071 3.630 ( 0.000 -10.746 0.000) 10.746 3.667 ( 0.000 -0.130 0.000) 0.130 3.695 ( 0.000 -2.528 0.000) 2.528 3.708 ( 0.000 4.830 0.000) 4.830 3.710 ( 0.000 2.734 0.000) 2.734 3.748 ( 0.000 -1.305 0.000) 1.305 3.786 ( 0.000 2.395 0.000) 2.395 3.804 ( 0.000 0.006 0.000) 0.006 3.820 ( 0.000 -3.663 0.000) 3.663 3.919 ( 0.000 -2.382 0.000) 2.382 3.932 ( 0.000 -1.709 0.000) 1.709 4.051 ( 0.000 1.313 0.000) 1.313 4.055 ( 0.000 2.422 0.000) 2.422 4.072 ( 0.000 -1.177 0.000) 1.177 4.095 ( 0.000 -1.555 0.000) 1.555 4.166 ( 0.000 3.965 0.000) 3.965 4.222 ( 0.000 -2.114 0.000) 2.114 4.263 ( 0.000 3.009 0.000) 3.009 4.300 ( 0.000 2.265 0.000) 2.265 4.324 ( 0.000 -3.778 0.000) 3.778 4.326 ( 0.000 4.196 0.000) 4.196 4.348 ( 0.000 -3.247 0.000) 3.247 4.369 ( 0.000 1.104 0.000) 1.104 4.420 ( 0.000 -2.620 0.000) 2.620 4.428 ( 0.000 -4.129 0.000) 4.129 4.446 ( 0.000 4.088 0.000) 4.088 4.483 ( 0.000 3.815 0.000) 3.815 4.502 ( 0.000 -0.177 0.000) 0.177 4.521 ( 0.000 0.980 0.000) 0.980 4.534 ( 0.000 -1.238 0.000) 1.238 4.559 ( 0.000 -3.823 0.000) 3.823 4.575 ( 0.000 0.936 0.000) 0.936 4.597 ( 0.000 -1.281 0.000) 1.281 4.614 ( 0.000 -0.388 0.000) 0.388 4.643 ( 0.000 -3.403 0.000) 3.403 4.687 ( 0.000 1.551 0.000) 1.551 4.700 ( 0.000 -0.321 0.000) 0.321 4.769 ( 0.000 1.487 0.000) 1.487 4.776 ( 0.000 1.261 0.000) 1.261 4.782 ( 0.000 2.667 0.000) 2.667 4.826 ( 0.000 1.537 0.000) 1.537 4.835 ( 0.000 0.872 0.000) 0.872 4.838 ( 0.000 0.584 0.000) 0.584 4.862 ( 0.000 -2.242 0.000) 2.242 4.899 ( 0.000 -0.486 0.000) 0.486 4.902 ( 0.000 -1.841 0.000) 1.841 4.903 ( 0.000 -2.765 0.000) 2.765 5.061 ( 0.000 3.318 0.000) 3.318 5.068 ( 0.000 1.793 0.000) 1.793 5.109 ( 0.000 2.431 0.000) 2.431 5.131 ( 0.000 1.548 0.000) 1.548 5.153 ( 0.000 0.571 0.000) 0.571 5.154 ( 0.000 -0.353 0.000) 0.353 5.157 ( 0.000 -1.513 0.000) 1.513 5.161 ( 0.000 -2.611 0.000) 2.611 5.261 ( 0.000 -0.617 0.000) 0.617 5.274 ( 0.000 -2.575 0.000) 2.575 5.276 ( 0.000 0.423 0.000) 0.423 5.298 ( 0.000 -1.871 0.000) 1.871 5.305 ( 0.000 1.827 0.000) 1.827 5.348 ( 0.000 1.417 0.000) 1.417 5.354 ( 0.000 -2.601 0.000) 2.601 5.359 ( 0.000 0.542 0.000) 0.542 5.414 ( 0.000 0.477 0.000) 0.477 5.414 ( 0.000 0.790 0.000) 0.790 5.435 ( 0.000 -1.837 0.000) 1.837 5.442 ( 0.000 -1.000 0.000) 1.000 5.541 ( 0.000 -0.378 0.000) 0.378 5.544 ( 0.000 -0.373 0.000) 0.373 5.573 ( 0.000 2.906 0.000) 2.906 5.576 ( 0.000 1.291 0.000) 1.291 5.618 ( 0.000 -3.282 0.000) 3.282 5.632 ( 0.000 -3.177 0.000) 3.177 5.710 ( 0.000 2.720 0.000) 2.720 5.725 ( 0.000 1.606 0.000) 1.606 5.732 ( 0.000 0.685 0.000) 0.685 5.732 ( 0.000 0.707 0.000) 0.707 5.762 ( 0.000 -0.942 0.000) 0.942 5.764 ( 0.000 -1.998 0.000) 1.998 5.793 ( 0.000 0.872 0.000) 0.872 5.796 ( 0.000 0.735 0.000) 0.735 5.904 ( 0.000 3.359 0.000) 3.359 5.913 ( 0.000 3.703 0.000) 3.703 5.930 ( 0.000 2.020 0.000) 2.020 5.946 ( 0.000 0.039 0.000) 0.039 6.015 ( 0.000 0.521 0.000) 0.521 6.017 ( 0.000 -0.167 0.000) 0.167 6.026 ( 0.000 -0.225 0.000) 0.225 6.046 ( 0.000 -1.901 0.000) 1.901 6.062 ( 0.000 1.015 0.000) 1.015 6.085 ( 0.000 -1.280 0.000) 1.280 6.119 ( 0.000 1.975 0.000) 1.975 6.123 ( 0.000 2.581 0.000) 2.581 6.161 ( 0.000 -1.979 0.000) 1.979 6.176 ( 0.000 -2.838 0.000) 2.838 6.193 ( 0.000 3.005 0.000) 3.005 6.195 ( 0.000 2.252 0.000) 2.252 6.214 ( 0.000 0.404 0.000) 0.404 6.244 ( 0.000 -1.788 0.000) 1.788 6.260 ( 0.000 1.276 0.000) 1.276 6.262 ( 0.000 0.839 0.000) 0.839 6.276 ( 0.000 -1.405 0.000) 1.405 6.285 ( 0.000 -2.404 0.000) 2.404 6.359 ( 0.000 1.906 0.000) 1.906 6.395 ( 0.000 -0.243 0.000) 0.243 6.401 ( 0.000 -0.960 0.000) 0.960 6.408 ( 0.000 -0.673 0.000) 0.673 6.551 ( 0.000 1.874 0.000) 1.874 6.557 ( 0.000 1.807 0.000) 1.807 6.567 ( 0.000 0.515 0.000) 0.515 6.570 ( 0.000 -0.035 0.000) 0.035 6.575 ( 0.000 2.242 0.000) 2.242 6.614 ( 0.000 -2.189 0.000) 2.189 6.697 ( 0.000 -1.357 0.000) 1.357 6.708 ( 0.000 -3.110 0.000) 3.110 6.769 ( 0.000 8.940 0.000) 8.940 6.911 ( 0.000 -5.927 0.000) 5.927 7.090 ( 0.000 3.718 0.000) 3.718 7.131 ( 0.000 -0.658 0.000) 0.658 7.208 ( 0.000 5.818 0.000) 5.818 7.277 ( 0.000 -1.914 0.000) 1.914 7.361 ( 0.000 0.428 0.000) 0.428 7.362 ( 0.000 0.755 0.000) 0.755 7.385 ( 0.000 -1.988 0.000) 1.988 7.389 ( 0.000 -1.777 0.000) 1.777 7.393 ( 0.000 -1.081 0.000) 1.081 7.418 ( 0.000 -2.456 0.000) 2.456 7.478 ( 0.000 0.190 0.000) 0.190 7.481 ( 0.000 -0.071 0.000) 0.071 7.574 ( 0.000 2.934 0.000) 2.934 7.623 ( 0.000 0.399 0.000) 0.399 7.649 ( 0.000 -2.026 0.000) 2.026 7.668 ( 0.000 -7.673 0.000) 7.673 12.222 ( 0.000 1.514 0.000) 1.514 12.222 ( 0.000 1.724 0.000) 1.724 12.254 ( 0.000 -1.885 0.000) 1.885 12.256 ( 0.000 -1.825 0.000) 1.825 13.997 ( 0.000 5.821 0.000) 5.821 14.070 ( 0.000 4.285 0.000) 4.285 14.109 ( 0.000 -6.200 0.000) 6.200 14.144 ( 0.000 -3.470 0.000) 3.470 14.550 ( 0.000 3.738 0.000) 3.738 14.626 ( 0.000 -4.346 0.000) 4.346 14.875 ( 0.000 13.479 0.000) 13.479 15.177 ( 0.000 -19.550 0.000) 19.550 15.655 ( 0.000 4.769 0.000) 4.769 15.759 ( 0.000 -6.666 0.000) 6.666 15.778 ( 0.000 0.680 0.000) 0.680 15.789 ( 0.000 -0.514 0.000) 0.514 16.651 ( 0.000 3.440 0.000) 3.440 16.656 ( 0.000 2.248 0.000) 2.248 17.049 ( 0.000 5.098 0.000) 5.098 17.085 ( 0.000 5.829 0.000) 5.829 17.090 ( 0.000 1.318 0.000) 1.318 17.177 ( 0.000 -3.942 0.000) 3.942 17.431 ( 0.000 2.903 0.000) 2.903 17.529 ( 0.000 -7.844 0.000) 7.844 ======================= Grid point 11 (8/18) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 11.492 12.178 0.000) 16.744 0.851 ( 16.187 9.285 0.000) 18.661 0.973 ( 5.750 -9.308 0.000) 10.940 0.984 ( 11.155 -4.884 0.000) 12.177 1.032 ( -0.711 2.345 0.000) 2.450 1.132 ( -1.788 -7.076 0.000) 7.298 1.180 ( 0.882 5.103 0.000) 5.178 1.251 ( -0.886 -3.355 0.000) 3.470 1.343 ( 6.172 10.020 0.000) 11.768 1.455 ( -2.743 1.683 0.000) 3.218 1.458 ( 4.769 -2.082 0.000) 5.204 1.487 ( -2.924 0.133 0.000) 2.927 1.617 ( -0.052 4.143 0.000) 4.143 1.630 ( -2.595 4.004 0.000) 4.772 1.726 ( -0.408 -7.287 0.000) 7.299 1.733 ( -1.500 -6.689 0.000) 6.855 1.781 ( -4.348 4.528 0.000) 6.278 1.844 ( 3.275 5.103 0.000) 6.064 1.848 ( -1.857 -2.376 0.000) 3.016 1.932 ( 3.140 3.500 0.000) 4.702 1.973 ( -5.935 -2.389 0.000) 6.398 1.992 ( 1.248 1.582 0.000) 2.014 2.036 ( -6.586 -2.494 0.000) 7.043 2.042 ( 3.434 -3.053 0.000) 4.595 2.104 ( -0.841 -2.006 0.000) 2.176 2.115 ( -1.293 -2.219 0.000) 2.568 2.117 ( 0.168 2.628 0.000) 2.633 2.136 ( -0.294 0.463 0.000) 0.548 2.191 ( -3.898 5.107 0.000) 6.425 2.265 ( -5.418 -1.347 0.000) 5.583 2.299 ( -0.696 3.904 0.000) 3.966 2.358 ( -4.586 -1.820 0.000) 4.934 2.369 ( -0.809 0.512 0.000) 0.958 2.389 ( 1.908 5.116 0.000) 5.460 2.406 ( -2.782 -2.961 0.000) 4.063 2.482 ( 1.674 -3.189 0.000) 3.602 2.493 ( -2.249 4.947 0.000) 5.434 2.499 ( -1.892 2.365 0.000) 3.028 2.551 ( -2.114 -0.719 0.000) 2.233 2.555 ( 0.454 -2.885 0.000) 2.920 2.602 ( 2.341 4.510 0.000) 5.082 2.623 ( 2.361 0.963 0.000) 2.550 2.629 ( -4.793 3.848 0.000) 6.147 2.679 ( 0.393 -0.119 0.000) 0.411 2.685 ( -4.404 -0.669 0.000) 4.454 2.717 ( 1.033 -3.571 0.000) 3.717 2.750 ( -3.371 3.654 0.000) 4.971 2.763 ( -1.792 0.089 0.000) 1.794 2.769 ( -1.107 -0.098 0.000) 1.112 2.777 ( -1.350 1.636 0.000) 2.121 2.810 ( -1.165 -2.298 0.000) 2.576 2.867 ( -3.911 -1.800 0.000) 4.306 2.903 ( 0.938 1.742 0.000) 1.979 2.912 ( 4.100 1.712 0.000) 4.444 2.920 ( -2.015 1.920 0.000) 2.783 2.947 ( -5.210 0.574 0.000) 5.242 2.948 ( 0.047 0.055 0.000) 0.073 2.987 ( -4.858 -4.382 0.000) 6.542 3.018 ( 3.866 -1.525 0.000) 4.156 3.066 ( 0.225 -4.348 0.000) 4.354 3.077 ( -0.074 -1.054 0.000) 1.057 3.103 ( 1.786 -3.449 0.000) 3.884 3.130 ( 0.056 2.102 0.000) 2.102 3.136 ( 2.664 0.667 0.000) 2.746 3.138 ( 1.076 1.431 0.000) 1.790 3.157 ( 1.976 -0.388 0.000) 2.014 3.187 ( -0.282 -1.880 0.000) 1.901 3.216 ( 4.244 1.011 0.000) 4.363 3.247 ( 0.690 0.675 0.000) 0.965 3.248 ( 0.997 -5.684 0.000) 5.771 3.276 ( 1.101 -2.730 0.000) 2.944 3.289 ( 4.366 -4.645 0.000) 6.374 3.316 ( -1.949 0.978 0.000) 2.181 3.345 ( -0.258 2.037 0.000) 2.054 3.365 ( -1.605 -3.744 0.000) 4.074 3.386 ( 2.610 1.881 0.000) 3.217 3.414 ( 0.543 -3.443 0.000) 3.485 3.416 ( -0.700 -1.150 0.000) 1.346 3.466 ( -1.748 1.425 0.000) 2.255 3.479 ( 3.757 0.347 0.000) 3.773 3.561 ( 5.298 -1.920 0.000) 5.635 3.566 ( 0.926 2.375 0.000) 2.549 3.592 ( -3.725 -6.201 0.000) 7.234 3.615 ( 1.520 -1.868 0.000) 2.408 3.694 ( 1.599 3.341 0.000) 3.704 3.700 ( -0.178 2.617 0.000) 2.623 3.735 ( 2.512 3.513 0.000) 4.319 3.750 ( 0.347 -2.175 0.000) 2.203 3.784 ( 1.291 2.730 0.000) 3.020 3.802 ( 4.796 -3.095 0.000) 5.708 3.817 ( 2.603 -1.180 0.000) 2.858 3.863 ( 3.350 -4.892 0.000) 5.929 3.884 ( 0.398 2.183 0.000) 2.219 3.930 ( 2.054 -2.213 0.000) 3.019 4.079 ( 1.710 2.393 0.000) 2.942 4.081 ( -3.368 3.488 0.000) 4.849 4.095 ( 1.404 1.738 0.000) 2.234 4.120 ( 3.319 -1.829 0.000) 3.790 4.137 ( 1.003 -0.065 0.000) 1.005 4.166 ( -4.951 -2.817 0.000) 5.697 4.276 ( 0.919 2.829 0.000) 2.974 4.281 ( -1.863 1.961 0.000) 2.705 4.302 ( -1.857 0.307 0.000) 1.882 4.330 ( -1.713 0.341 0.000) 1.746 4.334 ( 1.059 -3.637 0.000) 3.788 4.358 ( -0.940 0.211 0.000) 0.964 4.411 ( -2.899 4.604 0.000) 5.441 4.421 ( 0.396 -2.527 0.000) 2.558 4.446 ( -2.937 3.205 0.000) 4.347 4.449 ( 1.300 -4.361 0.000) 4.550 4.473 ( -3.353 -2.529 0.000) 4.199 4.490 ( -2.359 2.208 0.000) 3.231 4.530 ( -1.766 -1.117 0.000) 2.090 4.545 ( -0.278 -4.797 0.000) 4.805 4.549 ( -1.069 3.329 0.000) 3.496 4.610 ( -0.368 -2.848 0.000) 2.872 4.636 ( 1.449 0.817 0.000) 1.664 4.664 ( 1.050 -2.019 0.000) 2.276 4.677 ( -2.039 2.515 0.000) 3.237 4.703 ( 0.904 0.020 0.000) 0.904 4.707 ( -4.578 1.311 0.000) 4.762 4.740 ( -1.798 -1.778 0.000) 2.529 4.766 ( -1.213 0.664 0.000) 1.382 4.778 ( -4.473 -0.558 0.000) 4.508 4.830 ( -0.198 2.296 0.000) 2.304 4.838 ( -1.715 3.020 0.000) 3.473 4.865 ( -1.642 -0.753 0.000) 1.807 4.906 ( 4.480 2.603 0.000) 5.181 4.907 ( -0.866 -3.657 0.000) 3.758 4.969 ( 5.494 -2.918 0.000) 6.221 5.054 ( -0.831 3.278 0.000) 3.382 5.063 ( -3.778 2.552 0.000) 4.559 5.072 ( -2.380 3.892 0.000) 4.562 5.087 ( -1.450 0.014 0.000) 1.450 5.112 ( -2.723 -1.492 0.000) 3.105 5.132 ( -2.689 -1.958 0.000) 3.327 5.181 ( 2.423 1.580 0.000) 2.892 5.201 ( 2.377 -1.440 0.000) 2.779 5.239 ( -0.871 4.361 0.000) 4.447 5.266 ( 0.851 1.243 0.000) 1.507 5.288 ( 1.296 -0.979 0.000) 1.625 5.290 ( 0.536 -1.380 0.000) 1.480 5.300 ( -0.142 -1.385 0.000) 1.392 5.327 ( -1.623 -2.898 0.000) 3.322 5.365 ( 1.368 0.293 0.000) 1.399 5.379 ( 1.510 -0.271 0.000) 1.534 5.386 ( -1.118 0.609 0.000) 1.273 5.414 ( -1.874 -1.915 0.000) 2.680 5.458 ( 2.969 -0.669 0.000) 3.043 5.470 ( 3.597 -2.066 0.000) 4.148 5.542 ( 1.065 1.894 0.000) 2.173 5.573 ( 0.526 -1.092 0.000) 1.212 5.617 ( 3.413 1.046 0.000) 3.570 5.645 ( 2.031 -1.838 0.000) 2.739 5.658 ( 4.783 2.749 0.000) 5.516 5.690 ( -0.467 1.974 0.000) 2.029 5.707 ( 0.632 -1.495 0.000) 1.623 5.731 ( -1.397 -2.164 0.000) 2.576 5.739 ( 0.450 0.261 0.000) 0.520 5.752 ( 0.442 -0.832 0.000) 0.943 5.764 ( 1.978 0.990 0.000) 2.212 5.774 ( 0.310 -0.054 0.000) 0.315 5.799 ( 2.557 0.749 0.000) 2.665 5.811 ( 2.904 -0.925 0.000) 3.047 5.904 ( 0.686 2.791 0.000) 2.874 5.905 ( -0.051 2.475 0.000) 2.476 5.922 ( -1.579 0.562 0.000) 1.676 5.934 ( 0.403 1.368 0.000) 1.426 6.010 ( -0.002 0.784 0.000) 0.784 6.023 ( -0.549 -0.914 0.000) 1.066 6.029 ( 0.083 -1.016 0.000) 1.020 6.037 ( -0.064 -0.408 0.000) 0.413 6.086 ( 0.871 0.949 0.000) 1.288 6.104 ( 1.352 -0.694 0.000) 1.519 6.133 ( 1.158 1.965 0.000) 2.280 6.144 ( 0.343 1.071 0.000) 1.124 6.161 ( -1.272 -0.105 0.000) 1.277 6.167 ( 0.630 -0.384 0.000) 0.738 6.187 ( 0.134 1.911 0.000) 1.916 6.211 ( 1.419 0.632 0.000) 1.553 6.226 ( 1.563 -0.208 0.000) 1.576 6.229 ( -0.575 -1.503 0.000) 1.610 6.266 ( 0.039 1.780 0.000) 1.780 6.288 ( 1.224 -0.498 0.000) 1.321 6.293 ( 1.590 -1.020 0.000) 1.889 6.308 ( 2.609 -1.814 0.000) 3.178 6.349 ( -0.064 2.091 0.000) 2.092 6.382 ( -0.701 -1.307 0.000) 1.483 6.413 ( 1.339 0.316 0.000) 1.375 6.423 ( 0.876 -1.193 0.000) 1.480 6.528 ( -2.054 3.251 0.000) 3.846 6.544 ( -0.990 2.667 0.000) 2.845 6.569 ( -0.601 1.769 0.000) 1.868 6.573 ( -0.675 -1.956 0.000) 2.069 6.575 ( 0.445 -0.324 0.000) 0.551 6.598 ( -1.416 -1.499 0.000) 2.063 6.698 ( 0.336 -0.108 0.000) 0.353 6.748 ( 4.005 -5.499 0.000) 6.803 6.761 ( -0.770 8.571 0.000) 8.605 6.906 ( -0.577 -6.299 0.000) 6.325 7.104 ( 1.466 3.936 0.000) 4.200 7.153 ( 2.082 -1.347 0.000) 2.480 7.202 ( -0.666 6.165 0.000) 6.201 7.276 ( -0.275 -2.337 0.000) 2.353 7.361 ( -0.027 0.582 0.000) 0.583 7.367 ( 0.588 0.591 0.000) 0.834 7.389 ( -0.176 -1.546 0.000) 1.556 7.390 ( 0.470 -1.608 0.000) 1.675 7.405 ( 1.284 -1.213 0.000) 1.767 7.421 ( 0.573 -1.799 0.000) 1.888 7.455 ( -1.540 1.616 0.000) 2.232 7.490 ( 0.233 -2.059 0.000) 2.072 7.552 ( -2.067 2.204 0.000) 3.021 7.595 ( -2.799 -0.526 0.000) 2.848 7.609 ( -3.441 -1.719 0.000) 3.846 7.635 ( -3.148 -7.167 0.000) 7.828 12.231 ( 0.815 1.333 0.000) 1.563 12.232 ( 0.906 1.559 0.000) 1.803 12.257 ( 0.281 -1.530 0.000) 1.555 12.261 ( 0.373 -1.534 0.000) 1.579 14.073 ( 6.065 1.181 0.000) 6.179 14.092 ( 2.051 3.383 0.000) 3.956 14.136 ( 2.313 -4.936 0.000) 5.451 14.159 ( 1.468 -3.636 0.000) 3.921 14.592 ( 4.132 2.921 0.000) 5.060 14.652 ( 2.667 -3.588 0.000) 4.471 14.836 ( -3.546 11.134 0.000) 11.685 15.077 ( -9.094 -14.630 0.000) 17.226 15.667 ( 1.229 4.694 0.000) 4.852 15.765 ( -1.107 1.870 0.000) 2.173 15.771 ( 1.171 -6.686 0.000) 6.788 15.806 ( 1.050 -2.678 0.000) 2.876 16.664 ( 1.732 3.763 0.000) 4.143 16.678 ( 2.384 2.822 0.000) 3.694 16.997 ( -5.173 6.474 0.000) 8.287 17.074 ( -2.053 -0.945 0.000) 2.260 17.089 ( 0.548 4.303 0.000) 4.338 17.161 ( -1.511 -3.250 0.000) 3.584 17.324 ( -16.563 2.565 0.000) 16.761 17.347 ( -7.404 -0.712 0.000) 7.438 ======================= Grid point 12 (9/18) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 8.024 3.399 0.000) 8.714 1.029 ( 1.293 -0.746 0.000) 1.492 1.035 ( 2.972 0.690 0.000) 3.051 1.059 ( 1.597 -4.090 0.000) 4.390 1.134 ( 6.206 4.680 0.000) 7.773 1.202 ( 0.457 6.386 0.000) 6.402 1.222 ( 6.432 -3.309 0.000) 7.234 1.256 ( 1.458 0.483 0.000) 1.536 1.401 ( -3.899 1.190 0.000) 4.076 1.440 ( 3.568 -4.480 0.000) 5.727 1.475 ( -8.161 4.952 0.000) 9.546 1.540 ( 6.311 0.091 0.000) 6.311 1.622 ( 2.238 -3.565 0.000) 4.209 1.643 ( 0.392 -2.201 0.000) 2.236 1.648 ( 2.898 1.979 0.000) 3.509 1.705 ( -1.568 0.749 0.000) 1.738 1.728 ( 1.515 -2.122 0.000) 2.607 1.787 ( -6.604 2.589 0.000) 7.093 1.788 ( -5.516 -3.476 0.000) 6.520 1.837 ( -7.516 -2.037 0.000) 7.787 1.938 ( 4.615 8.483 0.000) 9.657 2.020 ( 1.768 4.958 0.000) 5.264 2.055 ( 0.254 -1.144 0.000) 1.172 2.076 ( 0.114 -0.246 0.000) 0.271 2.082 ( -1.200 0.906 0.000) 1.503 2.119 ( 2.781 -3.626 0.000) 4.570 2.122 ( -5.006 2.811 0.000) 5.742 2.152 ( 0.109 0.056 0.000) 0.122 2.199 ( 5.319 4.220 0.000) 6.790 2.240 ( -1.323 1.552 0.000) 2.039 2.241 ( 3.932 0.985 0.000) 4.053 2.282 ( -1.271 -2.287 0.000) 2.617 2.328 ( -3.827 -1.616 0.000) 4.155 2.336 ( -2.835 -2.197 0.000) 3.586 2.350 ( -5.768 2.770 0.000) 6.398 2.387 ( -6.492 -0.519 0.000) 6.513 2.478 ( 0.537 3.195 0.000) 3.239 2.520 ( -3.372 3.041 0.000) 4.541 2.531 ( 1.175 -1.116 0.000) 1.621 2.556 ( 2.994 4.395 0.000) 5.318 2.596 ( -1.898 -3.158 0.000) 3.684 2.616 ( 0.746 -0.838 0.000) 1.122 2.620 ( -1.282 3.433 0.000) 3.665 2.654 ( -0.115 0.955 0.000) 0.962 2.698 ( -0.769 4.046 0.000) 4.118 2.700 ( 0.883 0.924 0.000) 1.278 2.729 ( 0.387 -1.200 0.000) 1.261 2.743 ( 1.586 1.073 0.000) 1.914 2.767 ( 0.046 0.897 0.000) 0.898 2.780 ( 0.909 -0.111 0.000) 0.915 2.790 ( -2.890 -0.694 0.000) 2.973 2.808 ( -3.035 0.003 0.000) 3.035 2.867 ( 0.441 -1.344 0.000) 1.415 2.879 ( -2.083 -1.507 0.000) 2.571 2.880 ( -2.914 -5.813 0.000) 6.502 2.901 ( -2.536 -2.268 0.000) 3.402 2.970 ( 3.741 3.187 0.000) 4.915 2.982 ( 2.896 1.667 0.000) 3.342 3.032 ( -2.408 1.314 0.000) 2.743 3.063 ( -4.658 2.326 0.000) 5.207 3.108 ( 1.668 -1.175 0.000) 2.040 3.111 ( 1.974 -1.371 0.000) 2.403 3.135 ( 0.516 -3.305 0.000) 3.345 3.142 ( 0.924 -7.293 0.000) 7.351 3.183 ( 3.361 3.328 0.000) 4.730 3.200 ( 1.575 0.689 0.000) 1.719 3.225 ( 1.694 -0.059 0.000) 1.695 3.248 ( -0.786 -3.427 0.000) 3.516 3.271 ( 0.693 1.360 0.000) 1.527 3.288 ( 2.781 1.199 0.000) 3.029 3.314 ( 0.288 1.560 0.000) 1.586 3.315 ( 2.726 -2.107 0.000) 3.446 3.322 ( -0.567 -1.894 0.000) 1.977 3.353 ( -5.349 1.635 0.000) 5.594 3.362 ( 3.104 -5.347 0.000) 6.182 3.378 ( 1.369 -3.218 0.000) 3.497 3.392 ( -0.895 -2.207 0.000) 2.382 3.413 ( -0.344 -4.489 0.000) 4.502 3.416 ( -2.202 -3.434 0.000) 4.079 3.459 ( -3.802 -6.069 0.000) 7.161 3.592 ( 1.295 2.502 0.000) 2.817 3.594 ( 1.504 3.491 0.000) 3.801 3.642 ( 2.658 -1.214 0.000) 2.922 3.650 ( 1.736 -3.148 0.000) 3.595 3.711 ( 0.654 3.413 0.000) 3.475 3.715 ( 0.591 1.884 0.000) 1.975 3.760 ( 0.804 0.539 0.000) 0.967 3.776 ( 1.379 -3.034 0.000) 3.333 3.814 ( 0.021 4.186 0.000) 4.186 3.828 ( -0.625 -0.644 0.000) 0.897 3.874 ( 0.540 -2.931 0.000) 2.980 3.876 ( 1.621 -2.324 0.000) 2.834 3.998 ( 6.045 3.157 0.000) 6.819 4.029 ( 5.332 -0.633 0.000) 5.369 4.031 ( 1.665 1.941 0.000) 2.557 4.068 ( -2.599 -2.189 0.000) 3.397 4.108 ( 1.460 5.116 0.000) 5.321 4.136 ( -0.956 1.953 0.000) 2.175 4.161 ( 2.039 -0.478 0.000) 2.095 4.176 ( 1.641 -3.002 0.000) 3.421 4.240 ( -2.398 0.843 0.000) 2.542 4.265 ( -3.620 3.982 0.000) 5.381 4.267 ( -0.037 1.589 0.000) 1.590 4.317 ( 0.783 -1.002 0.000) 1.271 4.320 ( -2.708 -1.895 0.000) 3.306 4.344 ( 0.692 -3.808 0.000) 3.871 4.355 ( -3.033 2.245 0.000) 3.773 4.387 ( -2.548 1.361 0.000) 2.888 4.418 ( -1.020 0.292 0.000) 1.061 4.423 ( -1.889 -3.114 0.000) 3.642 4.453 ( -2.029 -2.068 0.000) 2.897 4.453 ( -0.908 -2.297 0.000) 2.470 4.475 ( 1.421 4.471 0.000) 4.691 4.552 ( -0.864 2.258 0.000) 2.418 4.587 ( -2.115 4.725 0.000) 5.177 4.593 ( 4.868 -5.828 0.000) 7.593 4.605 ( -0.842 -2.336 0.000) 2.483 4.627 ( -2.452 0.060 0.000) 2.453 4.629 ( -2.538 -1.482 0.000) 2.939 4.694 ( -4.480 -5.284 0.000) 6.928 4.698 ( 1.548 2.100 0.000) 2.609 4.718 ( -0.188 2.963 0.000) 2.969 4.738 ( 1.832 -1.634 0.000) 2.454 4.772 ( 0.056 -2.713 0.000) 2.714 4.797 ( -1.002 4.100 0.000) 4.221 4.817 ( -1.235 1.072 0.000) 1.635 4.845 ( -0.035 -1.365 0.000) 1.366 4.868 ( -2.339 -3.320 0.000) 4.061 4.969 ( 1.773 2.491 0.000) 3.058 4.994 ( -1.890 1.029 0.000) 2.152 4.999 ( -2.355 1.474 0.000) 2.778 5.009 ( -3.427 0.182 0.000) 3.432 5.077 ( 3.797 0.637 0.000) 3.850 5.085 ( 1.028 3.942 0.000) 4.074 5.089 ( 0.276 0.295 0.000) 0.404 5.114 ( -0.551 0.470 0.000) 0.725 5.220 ( 1.601 1.490 0.000) 2.187 5.235 ( 1.694 -1.020 0.000) 1.977 5.242 ( -0.449 2.744 0.000) 2.780 5.276 ( -2.034 -1.718 0.000) 2.663 5.311 ( 2.123 -0.080 0.000) 2.125 5.318 ( 1.659 -0.872 0.000) 1.874 5.321 ( 3.302 -0.392 0.000) 3.325 5.329 ( 0.360 -1.610 0.000) 1.650 5.368 ( -0.771 0.276 0.000) 0.819 5.372 ( -0.263 -0.512 0.000) 0.576 5.375 ( -0.959 -0.066 0.000) 0.961 5.388 ( -1.347 -1.805 0.000) 2.252 5.513 ( 2.925 0.905 0.000) 3.062 5.546 ( 3.470 -2.076 0.000) 4.044 5.559 ( -0.549 2.382 0.000) 2.445 5.590 ( -0.144 -0.807 0.000) 0.819 5.641 ( -2.150 1.978 0.000) 2.921 5.652 ( -0.647 2.367 0.000) 2.454 5.681 ( -0.653 -1.518 0.000) 1.653 5.689 ( 0.021 -1.463 0.000) 1.463 5.698 ( 3.213 -0.305 0.000) 3.228 5.709 ( 0.127 -1.237 0.000) 1.243 5.738 ( -1.126 0.931 0.000) 1.461 5.757 ( -1.819 -0.810 0.000) 1.991 5.793 ( 1.834 2.132 0.000) 2.812 5.817 ( -0.442 1.310 0.000) 1.383 5.822 ( 2.929 -0.871 0.000) 3.056 5.852 ( -0.175 -2.040 0.000) 2.048 5.923 ( 1.973 1.555 0.000) 2.512 5.936 ( 1.743 1.161 0.000) 2.094 5.939 ( 2.630 0.074 0.000) 2.631 5.949 ( 1.257 1.597 0.000) 2.032 6.000 ( -1.385 0.306 0.000) 1.419 6.010 ( -1.033 0.779 0.000) 1.294 6.027 ( -0.298 -0.843 0.000) 0.894 6.028 ( -0.767 -1.394 0.000) 1.591 6.083 ( 0.234 2.031 0.000) 2.045 6.114 ( -2.205 1.506 0.000) 2.670 6.122 ( 0.400 -1.767 0.000) 1.812 6.138 ( -1.396 -0.757 0.000) 1.588 6.165 ( 2.142 2.573 0.000) 3.348 6.193 ( -0.384 1.784 0.000) 1.825 6.195 ( 1.985 -0.017 0.000) 1.985 6.221 ( -0.551 -0.814 0.000) 0.983 6.234 ( 0.952 1.033 0.000) 1.405 6.253 ( -1.123 2.124 0.000) 2.403 6.260 ( 1.669 -1.746 0.000) 2.415 6.288 ( -1.043 -1.436 0.000) 1.774 6.332 ( 2.228 1.324 0.000) 2.592 6.360 ( 1.978 -1.438 0.000) 2.446 6.364 ( -0.165 1.361 0.000) 1.371 6.373 ( 0.111 -0.272 0.000) 0.294 6.430 ( 1.305 1.741 0.000) 2.176 6.469 ( 3.502 -2.427 0.000) 4.261 6.478 ( -2.986 3.450 0.000) 4.563 6.527 ( -1.279 -0.169 0.000) 1.290 6.542 ( -1.490 0.277 0.000) 1.516 6.551 ( -1.177 1.606 0.000) 1.991 6.575 ( -0.324 -1.357 0.000) 1.395 6.575 ( -0.612 -0.791 0.000) 1.000 6.714 ( 1.289 3.768 0.000) 3.983 6.741 ( -1.307 6.959 0.000) 7.080 6.830 ( 3.781 -7.789 0.000) 8.658 6.884 ( -1.873 -7.239 0.000) 7.478 7.143 ( 2.321 4.613 0.000) 5.164 7.181 ( -1.514 6.061 0.000) 6.247 7.204 ( 2.998 -2.205 0.000) 3.722 7.256 ( -2.022 -2.629 0.000) 3.317 7.365 ( 0.590 0.679 0.000) 0.899 7.378 ( 0.108 0.938 0.000) 0.944 7.389 ( 0.276 -1.068 0.000) 1.103 7.393 ( -0.404 -0.027 0.000) 0.405 7.433 ( 0.796 -0.338 0.000) 0.864 7.433 ( -0.129 0.949 0.000) 0.958 7.444 ( 2.170 -1.319 0.000) 2.539 7.486 ( -1.028 -3.714 0.000) 3.854 7.514 ( -1.164 0.390 0.000) 1.227 7.527 ( -2.936 -0.181 0.000) 2.942 7.556 ( -1.554 -3.582 0.000) 3.905 7.570 ( -2.811 -6.188 0.000) 6.796 12.249 ( 0.932 0.668 0.000) 1.147 12.250 ( 0.807 0.745 0.000) 1.099 12.260 ( -0.085 -0.547 0.000) 0.553 12.263 ( -0.298 -0.516 0.000) 0.596 14.135 ( 1.988 1.463 0.000) 2.468 14.150 ( 1.025 -0.568 0.000) 1.172 14.183 ( 2.008 -4.575 0.000) 4.997 14.189 ( 1.127 -4.214 0.000) 4.362 14.685 ( 4.508 2.033 0.000) 4.946 14.731 ( 6.131 -2.858 0.000) 6.764 14.761 ( -3.870 5.884 0.000) 7.043 14.887 ( -9.600 -7.132 0.000) 11.959 15.698 ( 1.939 4.343 0.000) 4.756 15.736 ( -1.853 3.417 0.000) 3.887 15.797 ( 1.356 -6.390 0.000) 6.532 15.815 ( -0.274 -5.080 0.000) 5.088 16.730 ( 5.402 5.929 0.000) 8.021 16.759 ( 6.418 2.960 0.000) 7.067 16.865 ( -7.873 7.346 0.000) 10.769 16.938 ( -11.711 0.821 0.000) 11.740 17.117 ( 2.392 0.406 0.000) 2.427 17.127 ( -2.134 4.697 0.000) 5.159 17.132 ( -0.894 -0.947 0.000) 1.302 17.206 ( -6.269 -3.193 0.000) 7.035 ======================= Grid point 25 (10/18) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 0.000 0.000 18.835) 18.835 0.523 ( 0.000 0.000 24.564) 24.564 0.750 ( 0.000 0.000 -13.247) 13.247 0.803 ( 0.000 0.000 35.217) 35.217 0.927 ( 0.000 0.000 -8.400) 8.400 0.979 ( 0.000 0.000 1.157) 1.157 1.072 ( 0.000 0.000 -13.368) 13.368 1.367 ( 0.000 0.000 -12.594) 12.594 1.378 ( 0.000 0.000 7.596) 7.596 1.440 ( 0.000 0.000 2.542) 2.542 1.499 ( 0.000 0.000 -5.935) 5.935 1.530 ( 0.000 0.000 -6.093) 6.093 1.729 ( 0.000 0.000 8.608) 8.608 1.754 ( 0.000 0.000 3.572) 3.572 1.818 ( 0.000 0.000 -0.208) 0.208 1.819 ( 0.000 0.000 4.119) 4.119 1.829 ( 0.000 0.000 -4.547) 4.547 1.847 ( 0.000 0.000 1.510) 1.510 1.894 ( 0.000 0.000 -3.588) 3.588 1.925 ( 0.000 0.000 3.379) 3.379 1.961 ( 0.000 0.000 -4.240) 4.240 1.972 ( 0.000 0.000 3.019) 3.019 2.003 ( 0.000 0.000 -8.004) 8.004 2.043 ( 0.000 0.000 1.165) 1.165 2.055 ( 0.000 0.000 -4.560) 4.560 2.074 ( 0.000 0.000 -2.495) 2.495 2.077 ( 0.000 0.000 -2.955) 2.955 2.081 ( 0.000 0.000 -3.545) 3.545 2.191 ( 0.000 0.000 5.289) 5.289 2.198 ( 0.000 0.000 1.574) 1.574 2.206 ( 0.000 0.000 2.948) 2.948 2.239 ( 0.000 0.000 -2.733) 2.733 2.303 ( 0.000 0.000 -0.204) 0.204 2.418 ( 0.000 0.000 -7.461) 7.461 2.442 ( 0.000 0.000 0.310) 0.310 2.454 ( 0.000 0.000 0.029) 0.029 2.485 ( 0.000 0.000 2.443) 2.443 2.500 ( 0.000 0.000 1.947) 1.947 2.503 ( 0.000 0.000 4.372) 4.372 2.553 ( 0.000 0.000 0.518) 0.518 2.602 ( 0.000 0.000 1.788) 1.788 2.614 ( 0.000 0.000 -0.094) 0.094 2.645 ( 0.000 0.000 1.429) 1.429 2.672 ( 0.000 0.000 0.317) 0.317 2.683 ( 0.000 0.000 -2.884) 2.884 2.709 ( 0.000 0.000 -0.729) 0.729 2.735 ( 0.000 0.000 -2.745) 2.745 2.751 ( 0.000 0.000 -0.035) 0.035 2.752 ( 0.000 0.000 0.127) 0.127 2.768 ( 0.000 0.000 -2.511) 2.511 2.795 ( 0.000 0.000 -2.929) 2.929 2.804 ( 0.000 0.000 -2.494) 2.494 2.850 ( 0.000 0.000 1.542) 1.542 2.887 ( 0.000 0.000 5.485) 5.485 2.908 ( 0.000 0.000 0.734) 0.734 2.929 ( 0.000 0.000 -2.198) 2.198 2.941 ( 0.000 0.000 -6.382) 6.382 2.992 ( 0.000 0.000 -3.801) 3.801 3.038 ( 0.000 0.000 0.521) 0.521 3.057 ( 0.000 0.000 -1.696) 1.696 3.091 ( 0.000 0.000 0.114) 0.114 3.120 ( 0.000 0.000 1.341) 1.341 3.132 ( 0.000 0.000 -2.295) 2.295 3.166 ( 0.000 0.000 -2.959) 2.959 3.193 ( 0.000 0.000 9.466) 9.466 3.237 ( 0.000 0.000 3.855) 3.855 3.257 ( 0.000 0.000 1.715) 1.715 3.292 ( 0.000 0.000 0.531) 0.531 3.308 ( 0.000 0.000 -0.269) 0.269 3.314 ( 0.000 0.000 0.072) 0.072 3.323 ( 0.000 0.000 4.556) 4.556 3.338 ( 0.000 0.000 2.650) 2.650 3.355 ( 0.000 0.000 0.995) 0.995 3.358 ( 0.000 0.000 3.822) 3.822 3.382 ( 0.000 0.000 0.871) 0.871 3.430 ( 0.000 0.000 -5.883) 5.883 3.438 ( 0.000 0.000 1.199) 1.199 3.456 ( 0.000 0.000 2.854) 2.854 3.508 ( 0.000 0.000 -0.996) 0.996 3.519 ( 0.000 0.000 -0.105) 0.105 3.535 ( 0.000 0.000 2.269) 2.269 3.539 ( 0.000 0.000 0.399) 0.399 3.550 ( 0.000 0.000 3.612) 3.612 3.665 ( 0.000 0.000 -4.919) 4.919 3.691 ( 0.000 0.000 -0.608) 0.608 3.731 ( 0.000 0.000 2.743) 2.743 3.776 ( 0.000 0.000 -5.718) 5.718 3.795 ( 0.000 0.000 0.462) 0.462 3.797 ( 0.000 0.000 -1.257) 1.257 3.812 ( 0.000 0.000 -1.044) 1.044 3.864 ( 0.000 0.000 4.714) 4.714 3.916 ( 0.000 0.000 1.241) 1.241 3.952 ( 0.000 0.000 -0.970) 0.970 3.956 ( 0.000 0.000 -1.305) 1.305 4.025 ( 0.000 0.000 1.594) 1.594 4.076 ( 0.000 0.000 -2.924) 2.924 4.083 ( 0.000 0.000 2.784) 2.784 4.160 ( 0.000 0.000 -1.872) 1.872 4.160 ( 0.000 0.000 -0.616) 0.616 4.169 ( 0.000 0.000 2.381) 2.381 4.195 ( 0.000 0.000 -7.183) 7.183 4.201 ( 0.000 0.000 -0.638) 0.638 4.281 ( 0.000 0.000 3.076) 3.076 4.332 ( 0.000 0.000 -2.210) 2.210 4.382 ( 0.000 0.000 2.851) 2.851 4.395 ( 0.000 0.000 -0.139) 0.139 4.411 ( 0.000 0.000 1.900) 1.900 4.427 ( 0.000 0.000 -1.780) 1.780 4.429 ( 0.000 0.000 0.391) 0.391 4.456 ( 0.000 0.000 -1.558) 1.558 4.509 ( 0.000 0.000 2.496) 2.496 4.511 ( 0.000 0.000 1.066) 1.066 4.546 ( 0.000 0.000 1.040) 1.040 4.549 ( 0.000 0.000 2.200) 2.200 4.555 ( 0.000 0.000 -1.874) 1.874 4.581 ( 0.000 0.000 -1.554) 1.554 4.625 ( 0.000 0.000 1.433) 1.433 4.653 ( 0.000 0.000 -4.316) 4.316 4.654 ( 0.000 0.000 -0.519) 0.519 4.675 ( 0.000 0.000 -4.344) 4.344 4.741 ( 0.000 0.000 2.731) 2.731 4.746 ( 0.000 0.000 1.060) 1.060 4.765 ( 0.000 0.000 0.114) 0.114 4.789 ( 0.000 0.000 2.072) 2.072 4.797 ( 0.000 0.000 -0.581) 0.581 4.822 ( 0.000 0.000 1.093) 1.093 4.834 ( 0.000 0.000 -0.260) 0.260 4.869 ( 0.000 0.000 -4.216) 4.216 4.928 ( 0.000 0.000 -0.436) 0.436 4.929 ( 0.000 0.000 -1.126) 1.126 5.002 ( 0.000 0.000 -0.506) 0.506 5.010 ( 0.000 0.000 -1.000) 1.000 5.073 ( 0.000 0.000 1.117) 1.117 5.080 ( 0.000 0.000 0.664) 0.664 5.109 ( 0.000 0.000 -0.848) 0.848 5.112 ( 0.000 0.000 -0.830) 0.830 5.179 ( 0.000 0.000 2.233) 2.233 5.242 ( 0.000 0.000 -2.729) 2.729 5.305 ( 0.000 0.000 3.326) 3.326 5.306 ( 0.000 0.000 1.363) 1.363 5.333 ( 0.000 0.000 1.242) 1.242 5.333 ( 0.000 0.000 -1.009) 1.009 5.347 ( 0.000 0.000 1.725) 1.725 5.349 ( 0.000 0.000 4.070) 4.070 5.353 ( 0.000 0.000 0.849) 0.849 5.384 ( 0.000 0.000 -3.024) 3.024 5.404 ( 0.000 0.000 -4.935) 4.935 5.432 ( 0.000 0.000 2.117) 2.117 5.446 ( 0.000 0.000 -4.208) 4.208 5.451 ( 0.000 0.000 6.268) 6.268 5.455 ( 0.000 0.000 -0.905) 0.905 5.597 ( 0.000 0.000 2.328) 2.328 5.604 ( 0.000 0.000 -6.971) 6.971 5.609 ( 0.000 0.000 3.028) 3.028 5.616 ( 0.000 0.000 1.045) 1.045 5.663 ( 0.000 0.000 0.714) 0.714 5.669 ( 0.000 0.000 -2.465) 2.465 5.696 ( 0.000 0.000 1.009) 1.009 5.700 ( 0.000 0.000 -2.147) 2.147 5.729 ( 0.000 0.000 1.398) 1.398 5.732 ( 0.000 0.000 -2.129) 2.129 5.739 ( 0.000 0.000 0.161) 0.161 5.765 ( 0.000 0.000 4.090) 4.090 5.837 ( 0.000 0.000 5.761) 5.761 5.837 ( 0.000 0.000 -1.051) 1.051 5.895 ( 0.000 0.000 -0.165) 0.165 5.908 ( 0.000 0.000 -1.295) 1.295 5.941 ( 0.000 0.000 1.258) 1.258 5.955 ( 0.000 0.000 -5.104) 5.104 5.985 ( 0.000 0.000 -2.465) 2.465 5.988 ( 0.000 0.000 -0.443) 0.443 5.995 ( 0.000 0.000 -0.223) 0.223 6.041 ( 0.000 0.000 2.637) 2.637 6.081 ( 0.000 0.000 -0.936) 0.936 6.112 ( 0.000 0.000 1.441) 1.441 6.123 ( 0.000 0.000 0.642) 0.642 6.137 ( 0.000 0.000 -0.891) 0.891 6.156 ( 0.000 0.000 -2.181) 2.181 6.165 ( 0.000 0.000 1.312) 1.312 6.201 ( 0.000 0.000 -1.664) 1.664 6.201 ( 0.000 0.000 0.732) 0.732 6.229 ( 0.000 0.000 -2.142) 2.142 6.255 ( 0.000 0.000 2.397) 2.397 6.291 ( 0.000 0.000 -1.412) 1.412 6.316 ( 0.000 0.000 2.360) 2.360 6.345 ( 0.000 0.000 0.100) 0.100 6.355 ( 0.000 0.000 1.864) 1.864 6.390 ( 0.000 0.000 -1.600) 1.600 6.427 ( 0.000 0.000 0.587) 0.587 6.439 ( 0.000 0.000 -0.457) 0.457 6.449 ( 0.000 0.000 1.260) 1.260 6.482 ( 0.000 0.000 -1.750) 1.750 6.580 ( 0.000 0.000 0.951) 0.951 6.599 ( 0.000 0.000 1.217) 1.217 6.599 ( 0.000 0.000 -0.782) 0.782 6.633 ( 0.000 0.000 -1.925) 1.925 6.681 ( 0.000 0.000 3.778) 3.778 6.779 ( 0.000 0.000 -5.203) 5.203 6.840 ( 0.000 0.000 8.002) 8.002 7.011 ( 0.000 0.000 1.301) 1.301 7.017 ( 0.000 0.000 -7.458) 7.458 7.023 ( 0.000 0.000 3.438) 3.438 7.043 ( 0.000 0.000 -2.015) 2.015 7.079 ( 0.000 0.000 -1.888) 1.888 7.311 ( 0.000 0.000 0.860) 0.860 7.339 ( 0.000 0.000 -1.790) 1.790 7.414 ( 0.000 0.000 -0.328) 0.328 7.414 ( 0.000 0.000 -0.313) 0.313 7.458 ( 0.000 0.000 -0.323) 0.323 7.460 ( 0.000 0.000 -0.174) 0.174 7.499 ( 0.000 0.000 3.162) 3.162 7.559 ( 0.000 0.000 -2.301) 2.301 7.611 ( 0.000 0.000 2.908) 2.908 7.651 ( 0.000 0.000 -0.956) 0.956 7.911 ( 0.000 0.000 0.314) 0.314 7.917 ( 0.000 0.000 -0.205) 0.205 12.189 ( 0.000 0.000 0.152) 0.152 12.193 ( 0.000 0.000 -0.198) 0.198 12.296 ( 0.000 0.000 0.025) 0.025 12.297 ( 0.000 0.000 -0.099) 0.099 13.907 ( 0.000 0.000 2.346) 2.346 13.956 ( 0.000 0.000 -1.931) 1.931 14.269 ( 0.000 0.000 5.510) 5.510 14.398 ( 0.000 0.000 -5.963) 5.963 14.510 ( 0.000 0.000 3.013) 3.013 14.588 ( 0.000 0.000 -3.886) 3.886 15.160 ( 0.000 0.000 0.944) 0.944 15.183 ( 0.000 0.000 -1.124) 1.124 15.624 ( 0.000 0.000 4.966) 4.966 15.737 ( 0.000 0.000 -5.141) 5.141 15.810 ( 0.000 0.000 5.245) 5.245 15.924 ( 0.000 0.000 -4.933) 4.933 16.652 ( 0.000 0.000 7.338) 7.338 16.817 ( 0.000 0.000 -7.570) 7.570 16.863 ( 0.000 0.000 3.513) 3.513 16.939 ( 0.000 0.000 -3.154) 3.154 16.947 ( 0.000 0.000 0.348) 0.348 16.955 ( 0.000 0.000 -0.352) 0.352 17.292 ( 0.000 0.000 3.933) 3.933 17.367 ( 0.000 0.000 -2.920) 2.920 ======================= Grid point 26 (11/18) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 11.237 0.000 13.776) 17.778 0.638 ( 12.084 0.000 17.677) 21.412 0.812 ( 6.042 0.000 -12.483) 13.868 0.993 ( 2.338 0.000 -0.553) 2.403 0.995 ( 3.464 0.000 -0.568) 3.511 1.064 ( 2.646 0.000 -20.876) 21.043 1.155 ( 26.126 0.000 21.320) 33.721 1.362 ( -0.978 0.000 3.462) 3.598 1.415 ( -3.115 0.000 1.404) 3.417 1.428 ( 1.879 0.000 0.213) 1.891 1.502 ( -2.730 0.000 -4.316) 5.107 1.545 ( 6.242 0.000 -6.922) 9.321 1.641 ( -10.458 0.000 2.320) 10.712 1.642 ( -9.132 0.000 1.849) 9.317 1.728 ( -3.490 0.000 6.699) 7.554 1.809 ( -0.967 0.000 -1.840) 2.078 1.830 ( -1.522 0.000 1.701) 2.283 1.835 ( -1.718 0.000 0.620) 1.827 1.859 ( -3.154 0.000 -0.625) 3.215 1.906 ( 0.679 0.000 2.834) 2.914 1.954 ( -4.852 0.000 -7.072) 8.577 1.980 ( -0.396 0.000 -3.021) 3.047 1.998 ( 0.116 0.000 -1.786) 1.790 2.002 ( -1.683 0.000 -3.201) 3.617 2.063 ( 0.225 0.000 -1.058) 1.082 2.083 ( 3.020 0.000 -2.117) 3.688 2.127 ( 3.350 0.000 0.955) 3.484 2.151 ( 5.267 0.000 -1.736) 5.546 2.173 ( -0.250 0.000 0.713) 0.756 2.195 ( -1.003 0.000 -0.417) 1.086 2.236 ( 0.777 0.000 2.390) 2.513 2.246 ( 0.595 0.000 0.359) 0.695 2.284 ( -4.410 0.000 1.653) 4.710 2.349 ( -5.515 0.000 -0.730) 5.563 2.379 ( -4.028 0.000 -0.254) 4.036 2.397 ( -3.233 0.000 -2.030) 3.817 2.448 ( -1.417 0.000 -0.635) 1.553 2.462 ( -0.809 0.000 -4.386) 4.460 2.520 ( -0.232 0.000 3.981) 3.988 2.561 ( -6.723 0.000 0.671) 6.756 2.580 ( -1.789 0.000 -0.665) 1.909 2.611 ( 1.638 0.000 -0.812) 1.828 2.615 ( 0.253 0.000 0.985) 1.016 2.630 ( -2.218 0.000 -1.930) 2.940 2.656 ( -1.392 0.000 -1.395) 1.971 2.683 ( 0.527 0.000 -1.592) 1.677 2.709 ( -1.223 0.000 2.715) 2.977 2.730 ( -1.000 0.000 2.131) 2.354 2.770 ( -2.831 0.000 1.208) 3.078 2.807 ( -0.803 0.000 -3.393) 3.487 2.813 ( 2.763 0.000 1.564) 3.175 2.829 ( 1.570 0.000 -1.331) 2.059 2.875 ( 1.543 0.000 2.133) 2.632 2.900 ( 2.397 0.000 -0.821) 2.534 2.903 ( 2.365 0.000 -1.474) 2.787 2.942 ( -0.232 0.000 1.387) 1.407 2.964 ( -5.490 0.000 2.408) 5.995 2.998 ( -4.609 0.000 -3.191) 5.606 3.030 ( 3.819 0.000 0.055) 3.820 3.060 ( -0.104 0.000 1.329) 1.333 3.070 ( -4.430 0.000 -0.258) 4.438 3.081 ( 2.731 0.000 -3.744) 4.634 3.145 ( 0.459 0.000 2.684) 2.723 3.177 ( 0.787 0.000 -1.961) 2.113 3.191 ( 3.248 0.000 3.632) 4.873 3.218 ( -0.140 0.000 0.167) 0.218 3.227 ( -1.729 0.000 0.611) 1.833 3.228 ( 3.145 0.000 2.498) 4.017 3.314 ( 3.171 0.000 -1.383) 3.459 3.343 ( -0.070 0.000 -0.258) 0.267 3.347 ( 0.629 0.000 2.869) 2.937 3.358 ( 0.460 0.000 -1.416) 1.488 3.360 ( -0.917 0.000 5.598) 5.673 3.427 ( -1.083 0.000 -0.330) 1.132 3.432 ( -0.280 0.000 -0.971) 1.010 3.449 ( 5.839 0.000 -0.740) 5.886 3.482 ( 1.681 0.000 -3.716) 4.079 3.485 ( 1.586 0.000 -1.842) 2.430 3.497 ( 3.908 0.000 1.835) 4.317 3.514 ( -2.568 0.000 2.758) 3.768 3.534 ( -0.049 0.000 1.795) 1.796 3.587 ( 7.685 0.000 2.253) 8.009 3.611 ( 3.819 0.000 0.150) 3.822 3.639 ( -1.692 0.000 -4.513) 4.820 3.742 ( 4.379 0.000 3.232) 5.443 3.762 ( 2.083 0.000 -0.482) 2.138 3.763 ( -2.758 0.000 1.061) 2.955 3.806 ( 1.126 0.000 -2.986) 3.192 3.828 ( -1.450 0.000 0.276) 1.476 3.833 ( -6.274 0.000 2.287) 6.677 3.855 ( -2.013 0.000 -2.299) 3.056 3.879 ( 4.669 0.000 4.614) 6.564 3.913 ( -2.826 0.000 -1.633) 3.264 3.938 ( 5.508 0.000 0.197) 5.511 3.993 ( -2.039 0.000 -1.319) 2.429 4.000 ( -3.230 0.000 -3.098) 4.476 4.104 ( 0.347 0.000 0.101) 0.361 4.105 ( 0.337 0.000 0.882) 0.945 4.139 ( 1.397 0.000 1.978) 2.422 4.203 ( -1.054 0.000 -3.413) 3.572 4.228 ( 0.098 0.000 2.635) 2.637 4.258 ( -0.187 0.000 -1.495) 1.506 4.302 ( 0.821 0.000 2.961) 3.073 4.313 ( -5.380 0.000 1.768) 5.663 4.339 ( -2.234 0.000 -0.701) 2.342 4.364 ( 2.092 0.000 -2.395) 3.180 4.411 ( 0.153 0.000 2.159) 2.164 4.447 ( 1.615 0.000 0.872) 1.835 4.454 ( 0.162 0.000 0.013) 0.163 4.462 ( 0.858 0.000 -3.100) 3.216 4.504 ( -1.373 0.000 0.447) 1.444 4.514 ( -2.521 0.000 -0.152) 2.526 4.523 ( -1.229 0.000 0.749) 1.439 4.538 ( 1.430 0.000 1.135) 1.826 4.568 ( 1.076 0.000 -1.612) 1.938 4.580 ( 3.188 0.000 1.686) 3.606 4.622 ( -0.468 0.000 -0.188) 0.504 4.653 ( 0.259 0.000 -1.187) 1.215 4.664 ( -2.448 0.000 -2.215) 3.301 4.676 ( 0.082 0.000 1.221) 1.223 4.717 ( 0.129 0.000 -0.057) 0.141 4.758 ( -1.335 0.000 0.774) 1.543 4.778 ( 0.714 0.000 0.706) 1.004 4.779 ( 0.509 0.000 -0.140) 0.528 4.795 ( -0.059 0.000 0.237) 0.244 4.800 ( -1.310 0.000 -1.818) 2.241 4.872 ( -0.079 0.000 0.816) 0.820 4.891 ( -1.038 0.000 0.881) 1.362 4.914 ( -0.427 0.000 -0.486) 0.647 4.921 ( -2.736 0.000 -0.531) 2.787 4.948 ( 2.159 0.000 -0.501) 2.216 4.993 ( -5.347 0.000 -3.267) 6.267 5.030 ( -2.725 0.000 2.749) 3.870 5.040 ( -0.636 0.000 1.035) 1.215 5.064 ( 0.863 0.000 -1.662) 1.873 5.074 ( -0.442 0.000 -1.208) 1.286 5.192 ( -4.130 0.000 0.667) 4.183 5.194 ( 0.744 0.000 1.007) 1.252 5.279 ( -1.343 0.000 2.972) 3.262 5.308 ( -1.412 0.000 -0.508) 1.500 5.308 ( -1.009 0.000 2.158) 2.382 5.349 ( -1.417 0.000 -2.540) 2.908 5.361 ( 1.931 0.000 2.125) 2.871 5.367 ( 2.702 0.000 -0.891) 2.845 5.378 ( -1.762 0.000 0.312) 1.790 5.412 ( 2.824 0.000 2.475) 3.755 5.414 ( -0.668 0.000 -1.628) 1.759 5.434 ( -0.397 0.000 -0.323) 0.512 5.482 ( 3.984 0.000 0.433) 4.007 5.490 ( 4.308 0.000 -2.106) 4.795 5.525 ( 2.133 0.000 0.572) 2.208 5.549 ( -2.336 0.000 -1.324) 2.685 5.593 ( 2.342 0.000 0.056) 2.343 5.632 ( -3.114 0.000 -3.295) 4.534 5.641 ( 2.592 0.000 0.827) 2.721 5.674 ( 2.550 0.000 -2.601) 3.642 5.686 ( -0.811 0.000 2.792) 2.907 5.702 ( 1.204 0.000 -0.159) 1.214 5.713 ( 1.976 0.000 2.059) 2.854 5.753 ( 1.733 0.000 2.798) 3.291 5.763 ( 0.999 0.000 0.392) 1.073 5.784 ( 4.731 0.000 -1.014) 4.838 5.811 ( -1.180 0.000 -1.229) 1.704 5.834 ( 1.888 0.000 -2.729) 3.318 5.849 ( -0.276 0.000 2.251) 2.268 5.877 ( 1.252 0.000 1.775) 2.172 5.902 ( 0.588 0.000 -2.363) 2.435 5.917 ( -2.117 0.000 0.214) 2.128 5.979 ( 1.778 0.000 1.153) 2.119 5.995 ( 0.360 0.000 -0.940) 1.007 6.006 ( 1.333 0.000 -2.572) 2.897 6.023 ( 2.814 0.000 -2.485) 3.755 6.074 ( 1.519 0.000 1.541) 2.164 6.099 ( 0.348 0.000 -0.450) 0.569 6.107 ( 0.855 0.000 -0.159) 0.869 6.117 ( -1.166 0.000 -0.689) 1.355 6.141 ( 1.287 0.000 0.742) 1.485 6.162 ( 0.151 0.000 -0.450) 0.475 6.177 ( 1.037 0.000 1.023) 1.457 6.204 ( 0.541 0.000 -1.424) 1.523 6.209 ( 0.431 0.000 -0.244) 0.495 6.227 ( -0.362 0.000 -0.706) 0.793 6.249 ( -0.454 0.000 0.655) 0.797 6.274 ( -2.062 0.000 -0.857) 2.232 6.323 ( 0.734 0.000 1.250) 1.449 6.338 ( 0.128 0.000 0.097) 0.161 6.367 ( 0.829 0.000 1.100) 1.377 6.379 ( -1.332 0.000 -0.198) 1.346 6.430 ( -2.207 0.000 2.440) 3.290 6.447 ( -0.560 0.000 1.550) 1.648 6.447 ( 1.299 0.000 0.245) 1.322 6.472 ( -0.634 0.000 -1.337) 1.479 6.520 ( -0.083 0.000 0.917) 0.921 6.563 ( -2.779 0.000 -2.355) 3.643 6.599 ( -0.372 0.000 1.651) 1.693 6.626 ( -1.530 0.000 -0.889) 1.769 6.706 ( 2.777 0.000 6.304) 6.888 6.833 ( -0.587 0.000 7.827) 7.849 6.886 ( 3.867 0.000 -9.347) 10.116 7.002 ( -0.004 0.000 -6.719) 6.719 7.010 ( -0.065 0.000 1.169) 1.171 7.042 ( 1.720 0.000 -3.607) 3.996 7.074 ( -0.772 0.000 -0.178) 0.792 7.109 ( 4.269 0.000 -5.537) 6.991 7.322 ( 1.150 0.000 0.627) 1.310 7.344 ( 0.607 0.000 -1.436) 1.559 7.405 ( -0.889 0.000 -0.128) 0.898 7.407 ( -0.733 0.000 -0.224) 0.766 7.455 ( -0.170 0.000 0.124) 0.210 7.465 ( 0.622 0.000 -0.577) 0.849 7.490 ( -0.814 0.000 2.922) 3.033 7.546 ( -1.173 0.000 -2.207) 2.500 7.614 ( 0.509 0.000 2.997) 3.040 7.654 ( 0.538 0.000 -0.949) 1.090 7.833 ( -6.317 0.000 3.061) 7.019 7.858 ( -4.860 0.000 -0.180) 4.863 12.198 ( 1.222 0.000 -0.011) 1.222 12.202 ( 1.037 0.000 -0.264) 1.070 12.290 ( -0.690 0.000 0.089) 0.696 12.292 ( -0.690 0.000 -0.075) 0.694 14.033 ( 6.664 0.000 -0.144) 6.666 14.067 ( 10.277 0.000 -5.160) 11.500 14.264 ( -0.625 0.000 4.525) 4.568 14.383 ( -1.893 0.000 -6.465) 6.736 14.568 ( 5.711 0.000 3.286) 6.589 14.648 ( 5.554 0.000 -4.015) 6.853 15.074 ( -8.080 0.000 1.037) 8.146 15.077 ( -8.685 0.000 2.037) 8.921 15.655 ( 2.420 0.000 5.580) 6.082 15.778 ( 3.589 0.000 -5.575) 6.630 15.795 ( -1.505 0.000 5.579) 5.778 15.920 ( -0.494 0.000 -5.525) 5.547 16.607 ( -3.742 0.000 5.873) 6.964 16.659 ( -9.891 0.000 5.678) 11.405 16.754 ( -9.066 0.000 2.366) 9.370 16.811 ( -6.433 0.000 -4.405) 7.797 16.990 ( 3.574 0.000 0.430) 3.600 17.000 ( 4.289 0.000 -0.458) 4.314 17.257 ( -3.409 0.000 3.613) 4.967 17.328 ( -3.918 0.000 -2.782) 4.805 ======================= Grid point 27 (12/18) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 12.811 0.000 7.648) 14.921 0.911 ( 12.995 0.000 2.911) 13.317 0.951 ( 6.984 0.000 -8.329) 10.870 0.957 ( -5.355 0.000 1.000) 5.448 1.052 ( 4.210 0.000 0.401) 4.229 1.177 ( 6.535 0.000 -12.488) 14.095 1.267 ( -12.687 0.000 -1.135) 12.737 1.297 ( -5.431 0.000 -3.798) 6.627 1.414 ( -1.235 0.000 1.434) 1.892 1.433 ( -3.719 0.000 -0.080) 3.720 1.442 ( -6.179 0.000 0.843) 6.236 1.455 ( -6.890 0.000 -0.754) 6.931 1.683 ( 22.382 0.000 8.040) 23.782 1.706 ( 1.223 0.000 5.758) 5.886 1.741 ( -0.839 0.000 2.914) 3.032 1.776 ( 10.041 0.000 0.890) 10.081 1.784 ( -0.538 0.000 -1.413) 1.512 1.807 ( -0.455 0.000 -1.125) 1.214 1.869 ( 1.493 0.000 1.366) 2.023 1.892 ( -1.144 0.000 3.320) 3.511 1.893 ( 0.136 0.000 -1.026) 1.035 1.911 ( -4.140 0.000 1.046) 4.270 2.009 ( -4.403 0.000 -1.328) 4.599 2.014 ( -9.058 0.000 0.172) 9.060 2.068 ( 3.939 0.000 -1.174) 4.110 2.078 ( 2.835 0.000 -1.446) 3.182 2.140 ( -2.691 0.000 1.822) 3.250 2.148 ( -1.478 0.000 -1.209) 1.909 2.151 ( 0.446 0.000 -2.377) 2.419 2.201 ( -2.625 0.000 -2.772) 3.818 2.212 ( -2.952 0.000 -0.904) 3.087 2.223 ( -6.077 0.000 0.900) 6.143 2.277 ( 3.305 0.000 1.610) 3.677 2.280 ( 6.100 0.000 -0.753) 6.146 2.359 ( -1.068 0.000 -1.091) 1.527 2.377 ( -2.526 0.000 -3.460) 4.284 2.436 ( -0.570 0.000 4.039) 4.079 2.455 ( -0.866 0.000 1.864) 2.056 2.462 ( 1.581 0.000 -1.806) 2.400 2.499 ( -1.658 0.000 1.476) 2.220 2.561 ( 0.531 0.000 -3.269) 3.312 2.585 ( -2.058 0.000 -1.839) 2.760 2.609 ( -3.160 0.000 -1.526) 3.509 2.627 ( -5.466 0.000 -0.608) 5.499 2.642 ( 1.583 0.000 2.777) 3.197 2.657 ( 3.758 0.000 1.716) 4.131 2.692 ( -2.898 0.000 3.015) 4.182 2.713 ( 0.332 0.000 -1.490) 1.526 2.754 ( 2.214 0.000 -1.793) 2.850 2.782 ( -1.066 0.000 -2.212) 2.455 2.799 ( -4.214 0.000 1.701) 4.544 2.809 ( -2.861 0.000 0.416) 2.891 2.883 ( 1.806 0.000 1.212) 2.175 2.900 ( 1.924 0.000 0.230) 1.937 2.918 ( 0.150 0.000 1.250) 1.259 2.943 ( -2.382 0.000 0.637) 2.466 2.969 ( 2.389 0.000 0.754) 2.505 2.986 ( 0.063 0.000 -1.317) 1.319 3.003 ( -2.562 0.000 0.821) 2.690 3.036 ( -4.308 0.000 -0.922) 4.406 3.065 ( 6.007 0.000 0.343) 6.017 3.103 ( 1.891 0.000 -1.955) 2.720 3.154 ( -2.777 0.000 2.506) 3.740 3.184 ( -0.558 0.000 3.605) 3.648 3.212 ( -1.608 0.000 -1.603) 2.271 3.235 ( 3.032 0.000 -0.600) 3.091 3.257 ( 2.012 0.000 1.286) 2.388 3.297 ( -1.735 0.000 -2.416) 2.974 3.318 ( -1.042 0.000 2.523) 2.730 3.357 ( 0.255 0.000 2.348) 2.362 3.374 ( 5.057 0.000 -1.064) 5.167 3.381 ( 1.271 0.000 0.933) 1.577 3.394 ( -1.385 0.000 0.570) 1.498 3.401 ( 2.393 0.000 -0.413) 2.428 3.432 ( 1.656 0.000 -5.018) 5.284 3.451 ( -1.524 0.000 -3.285) 3.622 3.470 ( 0.456 0.000 4.300) 4.324 3.512 ( -0.254 0.000 2.073) 2.089 3.539 ( 0.381 0.000 -2.701) 2.728 3.569 ( -1.398 0.000 -2.546) 2.905 3.577 ( 3.080 0.000 1.241) 3.320 3.603 ( 3.873 0.000 -2.097) 4.404 3.622 ( -3.962 0.000 2.968) 4.951 3.673 ( 0.114 0.000 -3.498) 3.500 3.702 ( 3.873 0.000 -0.887) 3.974 3.732 ( -0.428 0.000 -1.287) 1.357 3.786 ( -2.508 0.000 -2.024) 3.223 3.797 ( -3.279 0.000 -2.552) 4.156 3.850 ( 3.821 0.000 0.685) 3.882 3.851 ( -0.310 0.000 0.362) 0.477 3.859 ( -1.279 0.000 0.733) 1.474 3.865 ( 1.069 0.000 -0.168) 1.082 3.955 ( 3.928 0.000 3.423) 5.210 3.985 ( 4.173 0.000 4.103) 5.853 4.009 ( 3.724 0.000 -0.741) 3.797 4.063 ( 4.682 0.000 -2.865) 5.489 4.113 ( 0.051 0.000 -0.176) 0.184 4.113 ( -3.694 0.000 4.302) 5.670 4.151 ( -2.953 0.000 -1.685) 3.400 4.180 ( -1.337 0.000 1.247) 1.828 4.188 ( 0.561 0.000 -1.692) 1.783 4.198 ( -2.654 0.000 -0.590) 2.718 4.218 ( -3.202 0.000 0.394) 3.226 4.245 ( -3.030 0.000 -1.603) 3.428 4.350 ( 1.036 0.000 1.390) 1.734 4.382 ( 0.979 0.000 -1.565) 1.846 4.401 ( -3.690 0.000 1.623) 4.031 4.430 ( -2.898 0.000 -0.946) 3.048 4.440 ( 1.690 0.000 4.315) 4.634 4.472 ( -1.709 0.000 4.218) 4.551 4.512 ( 2.012 0.000 -0.658) 2.117 4.521 ( 2.999 0.000 -1.306) 3.272 4.544 ( 2.433 0.000 -0.163) 2.439 4.546 ( 0.918 0.000 -2.056) 2.251 4.585 ( -1.639 0.000 0.570) 1.735 4.593 ( -3.142 0.000 1.490) 3.478 4.637 ( 3.160 0.000 1.817) 3.646 4.665 ( 1.226 0.000 -0.374) 1.282 4.674 ( -0.491 0.000 2.004) 2.063 4.675 ( 2.929 0.000 1.322) 3.214 4.713 ( -0.280 0.000 -0.552) 0.619 4.730 ( -0.046 0.000 -0.769) 0.770 4.742 ( -2.957 0.000 0.746) 3.050 4.768 ( -0.520 0.000 -2.021) 2.087 4.806 ( -0.065 0.000 0.540) 0.543 4.818 ( 1.406 0.000 -1.057) 1.759 4.832 ( -2.489 0.000 -1.209) 2.767 4.842 ( -1.415 0.000 -1.133) 1.813 4.908 ( -0.663 0.000 0.133) 0.676 4.920 ( -2.536 0.000 2.461) 3.534 4.930 ( 1.900 0.000 -2.259) 2.952 4.976 ( -1.709 0.000 -1.834) 2.507 4.991 ( 0.509 0.000 2.851) 2.897 5.033 ( 0.821 0.000 -1.079) 1.356 5.041 ( -3.645 0.000 0.813) 3.734 5.057 ( -1.412 0.000 -1.261) 1.893 5.175 ( 2.404 0.000 0.686) 2.500 5.228 ( 2.963 0.000 -3.019) 4.230 5.232 ( -2.959 0.000 1.525) 3.329 5.293 ( -3.021 0.000 -2.969) 4.236 5.308 ( 0.951 0.000 1.607) 1.867 5.336 ( 3.729 0.000 0.823) 3.819 5.345 ( -2.174 0.000 2.758) 3.512 5.394 ( 1.592 0.000 -0.049) 1.593 5.408 ( -0.983 0.000 -0.328) 1.037 5.416 ( 0.641 0.000 -0.222) 0.678 5.419 ( -1.091 0.000 -1.193) 1.617 5.427 ( -0.446 0.000 -0.811) 0.925 5.511 ( -0.392 0.000 1.712) 1.757 5.535 ( -0.412 0.000 2.352) 2.387 5.538 ( 1.927 0.000 -1.583) 2.494 5.578 ( 3.423 0.000 -1.211) 3.631 5.602 ( -1.581 0.000 -1.401) 2.113 5.612 ( 2.672 0.000 -2.279) 3.512 5.663 ( -2.380 0.000 2.101) 3.174 5.666 ( -1.264 0.000 0.003) 1.264 5.712 ( 3.924 0.000 -0.766) 3.998 5.737 ( -0.736 0.000 -1.450) 1.626 5.753 ( -2.072 0.000 -0.474) 2.126 5.759 ( 2.131 0.000 1.913) 2.864 5.779 ( -0.996 0.000 0.691) 1.212 5.799 ( 3.516 0.000 0.238) 3.524 5.803 ( -2.233 0.000 2.058) 3.037 5.861 ( -2.203 0.000 0.525) 2.265 5.866 ( 4.435 0.000 1.059) 4.559 5.904 ( 3.097 0.000 -2.895) 4.239 5.922 ( 0.575 0.000 -1.461) 1.571 5.937 ( 1.444 0.000 -0.467) 1.517 5.982 ( -1.143 0.000 1.727) 2.071 6.001 ( -0.536 0.000 3.609) 3.649 6.048 ( 2.815 0.000 -3.010) 4.122 6.068 ( 1.176 0.000 -2.587) 2.841 6.077 ( 1.006 0.000 1.767) 2.033 6.105 ( 0.772 0.000 -0.553) 0.950 6.118 ( -1.258 0.000 -0.222) 1.277 6.121 ( -0.142 0.000 -0.905) 0.916 6.160 ( 1.231 0.000 1.548) 1.977 6.166 ( 1.843 0.000 1.377) 2.300 6.197 ( 0.862 0.000 0.481) 0.987 6.198 ( -1.424 0.000 0.516) 1.514 6.212 ( -0.883 0.000 0.334) 0.944 6.222 ( 0.802 0.000 -1.404) 1.617 6.223 ( -2.918 0.000 -0.246) 2.928 6.239 ( -1.127 0.000 -0.624) 1.289 6.330 ( -0.679 0.000 0.666) 0.951 6.342 ( 1.676 0.000 -0.584) 1.775 6.344 ( -1.898 0.000 1.840) 2.643 6.377 ( -0.773 0.000 -0.894) 1.182 6.407 ( 0.649 0.000 1.694) 1.814 6.429 ( -1.219 0.000 1.335) 1.808 6.442 ( 0.212 0.000 -1.683) 1.697 6.470 ( -1.460 0.000 -2.094) 2.553 6.540 ( 1.382 0.000 -0.028) 1.382 6.554 ( 2.128 0.000 -1.006) 2.354 6.583 ( -2.560 0.000 0.109) 2.562 6.585 ( -1.123 0.000 -0.005) 1.123 6.769 ( 3.250 0.000 8.255) 8.871 6.816 ( -1.473 0.000 8.181) 8.313 6.931 ( 2.062 0.000 -4.571) 5.014 6.974 ( -2.222 0.000 -4.038) 4.609 7.017 ( 0.982 0.000 1.425) 1.731 7.047 ( -1.833 0.000 1.623) 2.448 7.104 ( 3.352 0.000 -9.319) 9.904 7.146 ( -0.502 0.000 -9.298) 9.312 7.350 ( 1.608 0.000 0.362) 1.649 7.362 ( 1.226 0.000 -0.792) 1.459 7.381 ( -1.534 0.000 0.157) 1.542 7.387 ( -1.242 0.000 -0.368) 1.295 7.458 ( 0.477 0.000 1.114) 1.211 7.472 ( -0.963 0.000 2.212) 2.412 7.486 ( 1.460 0.000 -1.295) 1.951 7.518 ( -1.714 0.000 -1.877) 2.542 7.643 ( 2.743 0.000 3.188) 4.206 7.682 ( 2.629 0.000 -0.817) 2.753 7.720 ( -5.152 0.000 3.416) 6.182 7.757 ( -4.971 0.000 -0.573) 5.004 12.232 ( 1.890 0.000 -0.135) 1.895 12.232 ( 2.053 0.000 -0.231) 2.065 12.267 ( -1.622 0.000 0.040) 1.622 12.269 ( -1.639 0.000 -0.132) 1.644 14.158 ( 5.558 0.000 1.430) 5.739 14.222 ( 6.291 0.000 -4.839) 7.937 14.236 ( -2.556 0.000 2.682) 3.705 14.323 ( -4.272 0.000 -5.372) 6.864 14.710 ( 8.647 0.000 3.093) 9.184 14.770 ( 6.819 0.000 -2.152) 7.151 14.891 ( -10.025 0.000 1.951) 10.213 14.911 ( -8.047 0.000 0.884) 8.096 15.704 ( 2.649 0.000 6.450) 6.973 15.755 ( -2.541 0.000 6.206) 6.706 15.849 ( 3.384 0.000 -6.649) 7.460 15.899 ( -1.804 0.000 -6.673) 6.912 16.554 ( -0.658 0.000 4.206) 4.257 16.596 ( 2.093 0.000 0.751) 2.224 16.603 ( -5.638 0.000 3.660) 6.722 16.687 ( -6.313 0.000 -3.868) 7.404 17.073 ( 4.936 0.000 1.564) 5.178 17.104 ( 6.224 0.000 -1.197) 6.338 17.172 ( -5.141 0.000 2.691) 5.803 17.227 ( -6.257 0.000 -2.188) 6.628 ======================= Grid point 30 (13/18) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 0.000 11.995 14.275) 18.645 0.602 ( 0.000 7.941 20.361) 21.855 0.863 ( 0.000 8.712 -12.724) 15.421 0.945 ( 0.000 14.767 25.745) 29.680 0.957 ( 0.000 2.228 -7.833) 8.143 1.022 ( 0.000 2.944 1.101) 3.143 1.103 ( 0.000 2.513 -11.229) 11.507 1.331 ( 0.000 -4.131 -2.372) 4.763 1.376 ( 0.000 -5.043 -1.519) 5.267 1.389 ( 0.000 1.996 5.505) 5.856 1.438 ( 0.000 -5.077 -1.927) 5.430 1.477 ( 0.000 -3.388 -2.479) 4.198 1.671 ( 0.000 -5.416 3.985) 6.725 1.698 ( 0.000 -4.126 -0.599) 4.169 1.758 ( 0.000 -2.085 -5.993) 6.345 1.763 ( 0.000 -3.848 -3.271) 5.051 1.831 ( 0.000 -0.577 -1.029) 1.180 1.842 ( 0.000 2.653 6.515) 7.035 1.871 ( 0.000 -3.847 -3.161) 4.979 1.935 ( 0.000 1.002 0.245) 1.031 1.972 ( 0.000 -0.052 -1.096) 1.097 1.993 ( 0.000 1.526 0.977) 1.812 2.024 ( 0.000 -1.571 -1.542) 2.202 2.053 ( 0.000 0.602 0.468) 0.763 2.075 ( 0.000 5.024 -4.331) 6.633 2.113 ( 0.000 3.899 -0.860) 3.993 2.165 ( 0.000 2.242 0.449) 2.287 2.196 ( 0.000 2.171 0.151) 2.177 2.204 ( 0.000 1.496 4.778) 5.007 2.205 ( 0.000 6.320 -1.428) 6.479 2.230 ( 0.000 2.674 2.444) 3.623 2.256 ( 0.000 3.907 -3.114) 4.996 2.317 ( 0.000 1.522 -1.617) 2.221 2.397 ( 0.000 -1.818 -5.936) 6.208 2.400 ( 0.000 -2.560 -0.788) 2.678 2.443 ( 0.000 -1.919 -3.774) 4.234 2.464 ( 0.000 -1.646 0.138) 1.652 2.515 ( 0.000 1.545 3.560) 3.881 2.516 ( 0.000 0.583 -0.151) 0.602 2.556 ( 0.000 -1.179 -0.159) 1.190 2.624 ( 0.000 0.294 1.519) 1.547 2.632 ( 0.000 -1.108 1.385) 1.774 2.674 ( 0.000 0.476 -2.788) 2.828 2.681 ( 0.000 -0.846 -3.176) 3.287 2.691 ( 0.000 2.285 -0.321) 2.308 2.697 ( 0.000 -1.779 0.341) 1.811 2.720 ( 0.000 2.137 -2.603) 3.368 2.757 ( 0.000 4.330 1.558) 4.602 2.777 ( 0.000 1.675 1.003) 1.952 2.796 ( 0.000 2.341 -0.385) 2.373 2.801 ( 0.000 -0.343 -1.619) 1.655 2.816 ( 0.000 1.932 -5.404) 5.739 2.834 ( 0.000 1.391 2.902) 3.218 2.876 ( 0.000 -0.826 -0.961) 1.267 2.892 ( 0.000 0.566 4.426) 4.462 2.955 ( 0.000 2.765 0.264) 2.778 2.995 ( 0.000 -0.148 -4.794) 4.796 3.018 ( 0.000 2.626 -4.681) 5.367 3.030 ( 0.000 -1.291 0.364) 1.341 3.032 ( 0.000 -1.914 -0.604) 2.007 3.105 ( 0.000 0.427 1.323) 1.391 3.135 ( 0.000 0.644 0.652) 0.916 3.153 ( 0.000 0.909 -1.985) 2.183 3.163 ( 0.000 -3.209 -2.037) 3.801 3.174 ( 0.000 -0.371 8.230) 8.238 3.184 ( 0.000 -3.506 3.005) 4.617 3.231 ( 0.000 -3.256 -1.921) 3.781 3.254 ( 0.000 -3.532 1.782) 3.956 3.267 ( 0.000 -2.135 1.066) 2.387 3.300 ( 0.000 -1.793 0.063) 1.794 3.311 ( 0.000 -4.604 3.042) 5.518 3.323 ( 0.000 -1.737 1.168) 2.093 3.343 ( 0.000 -0.898 3.923) 4.025 3.364 ( 0.000 0.795 0.642) 1.022 3.365 ( 0.000 1.679 4.783) 5.069 3.418 ( 0.000 0.127 -3.840) 3.842 3.439 ( 0.000 -0.986 -0.368) 1.053 3.476 ( 0.000 0.792 1.225) 1.459 3.494 ( 0.000 -1.500 0.318) 1.533 3.501 ( 0.000 -2.068 2.108) 2.953 3.505 ( 0.000 -1.864 -1.325) 2.287 3.547 ( 0.000 -0.897 4.199) 4.293 3.566 ( 0.000 1.295 -2.290) 2.631 3.659 ( 0.000 -1.662 3.198) 3.604 3.675 ( 0.000 -1.478 0.946) 1.755 3.676 ( 0.000 0.870 -5.653) 5.719 3.750 ( 0.000 -2.166 -0.246) 2.180 3.771 ( 0.000 -2.324 0.435) 2.364 3.786 ( 0.000 -2.750 -1.295) 3.040 3.821 ( 0.000 2.610 -2.084) 3.339 3.852 ( 0.000 -1.068 3.901) 4.044 3.874 ( 0.000 -2.221 1.663) 2.775 3.886 ( 0.000 -5.946 2.000) 6.273 3.976 ( 0.000 0.548 -4.056) 4.093 4.021 ( 0.000 -7.741 0.471) 7.756 4.050 ( 0.000 1.787 2.236) 2.862 4.086 ( 0.000 -4.496 -3.012) 5.412 4.112 ( 0.000 -0.881 0.273) 0.923 4.113 ( 0.000 1.515 -2.786) 3.171 4.177 ( 0.000 -0.175 -6.336) 6.339 4.201 ( 0.000 3.565 1.887) 4.034 4.227 ( 0.000 3.687 0.043) 3.687 4.334 ( 0.000 0.882 2.716) 2.856 4.347 ( 0.000 -1.161 0.955) 1.503 4.355 ( 0.000 -0.887 -0.166) 0.902 4.376 ( 0.000 0.159 -1.091) 1.103 4.423 ( 0.000 0.625 1.965) 2.062 4.449 ( 0.000 1.612 -0.529) 1.697 4.482 ( 0.000 0.186 2.455) 2.462 4.484 ( 0.000 1.669 1.010) 1.951 4.517 ( 0.000 -0.663 3.536) 3.597 4.524 ( 0.000 2.837 -0.771) 2.940 4.537 ( 0.000 -1.395 -2.026) 2.460 4.560 ( 0.000 -0.106 -1.275) 1.279 4.580 ( 0.000 3.548 -0.357) 3.566 4.598 ( 0.000 1.385 -2.204) 2.603 4.640 ( 0.000 -0.365 -0.718) 0.806 4.644 ( 0.000 -2.159 -1.523) 2.642 4.654 ( 0.000 2.814 -1.588) 3.231 4.671 ( 0.000 0.214 -3.171) 3.178 4.735 ( 0.000 -1.603 1.341) 2.089 4.744 ( 0.000 0.095 2.277) 2.279 4.755 ( 0.000 0.341 -0.537) 0.636 4.794 ( 0.000 0.943 1.757) 1.994 4.805 ( 0.000 0.353 -1.274) 1.322 4.816 ( 0.000 0.689 1.120) 1.315 4.844 ( 0.000 1.003 -1.981) 2.220 4.857 ( 0.000 -1.979 -3.772) 4.260 4.947 ( 0.000 1.414 -0.544) 1.514 4.969 ( 0.000 3.094 -1.829) 3.594 4.987 ( 0.000 -1.246 1.210) 1.737 5.016 ( 0.000 0.441 -1.740) 1.795 5.083 ( 0.000 0.638 0.526) 0.827 5.086 ( 0.000 0.631 0.197) 0.661 5.125 ( 0.000 1.012 0.471) 1.117 5.144 ( 0.000 1.743 -1.604) 2.369 5.185 ( 0.000 1.231 2.825) 3.081 5.245 ( 0.000 -0.371 -2.751) 2.776 5.270 ( 0.000 -1.120 2.246) 2.510 5.282 ( 0.000 -2.673 3.714) 4.576 5.316 ( 0.000 -0.071 -0.170) 0.185 5.320 ( 0.000 -1.455 -1.250) 1.918 5.321 ( 0.000 -1.389 -0.023) 1.389 5.347 ( 0.000 0.010 1.224) 1.224 5.377 ( 0.000 -2.202 -2.129) 3.062 5.379 ( 0.000 1.415 2.455) 2.833 5.414 ( 0.000 -2.265 -2.110) 3.095 5.416 ( 0.000 1.541 -1.610) 2.229 5.452 ( 0.000 0.036 5.996) 5.996 5.455 ( 0.000 0.845 -1.409) 1.643 5.464 ( 0.000 0.704 -1.636) 1.781 5.571 ( 0.000 -1.879 4.196) 4.598 5.583 ( 0.000 -1.473 -2.493) 2.896 5.617 ( 0.000 -0.661 0.001) 0.661 5.650 ( 0.000 2.484 3.865) 4.595 5.665 ( 0.000 0.538 -2.676) 2.730 5.675 ( 0.000 0.565 -2.445) 2.509 5.703 ( 0.000 0.253 1.759) 1.777 5.710 ( 0.000 1.613 0.104) 1.616 5.727 ( 0.000 -1.144 0.537) 1.264 5.751 ( 0.000 1.173 -0.394) 1.238 5.751 ( 0.000 1.320 -1.187) 1.776 5.755 ( 0.000 1.692 -0.367) 1.732 5.783 ( 0.000 -4.041 -3.504) 5.348 5.866 ( 0.000 3.243 3.807) 5.000 5.909 ( 0.000 2.592 4.377) 5.087 5.915 ( 0.000 0.067 1.263) 1.264 5.954 ( 0.000 1.732 1.813) 2.508 5.978 ( 0.000 1.206 -3.106) 3.332 5.986 ( 0.000 -0.029 -2.504) 2.504 5.992 ( 0.000 -0.030 -1.157) 1.157 6.021 ( 0.000 1.920 -3.114) 3.658 6.059 ( 0.000 1.414 1.943) 2.403 6.092 ( 0.000 0.706 -1.001) 1.224 6.119 ( 0.000 1.237 1.712) 2.112 6.122 ( 0.000 -0.103 1.247) 1.251 6.146 ( 0.000 1.226 -0.858) 1.496 6.159 ( 0.000 0.120 -2.060) 2.064 6.170 ( 0.000 0.598 0.791) 0.992 6.191 ( 0.000 -0.202 1.988) 1.998 6.200 ( 0.000 -0.168 -1.379) 1.389 6.235 ( 0.000 0.030 -2.175) 2.175 6.254 ( 0.000 -0.210 1.178) 1.197 6.274 ( 0.000 -1.811 -0.522) 1.885 6.313 ( 0.000 0.062 2.061) 2.062 6.344 ( 0.000 0.039 -0.306) 0.309 6.387 ( 0.000 0.599 1.155) 1.301 6.404 ( 0.000 0.649 -0.363) 0.743 6.424 ( 0.000 -0.108 2.426) 2.429 6.443 ( 0.000 -0.600 1.688) 1.792 6.479 ( 0.000 3.434 -2.803) 4.433 6.486 ( 0.000 0.447 -2.280) 2.323 6.587 ( 0.000 -1.440 6.559) 6.715 6.588 ( 0.000 -0.425 1.719) 1.770 6.592 ( 0.000 -0.632 1.271) 1.420 6.619 ( 0.000 1.360 -0.681) 1.521 6.625 ( 0.000 -0.707 -1.700) 1.842 6.731 ( 0.000 -3.458 -5.306) 6.333 6.811 ( 0.000 -2.836 6.790) 7.358 6.946 ( 0.000 -4.006 -4.601) 6.100 7.073 ( 0.000 4.656 4.865) 6.735 7.086 ( 0.000 4.592 -0.981) 4.696 7.095 ( 0.000 4.661 -1.169) 4.805 7.187 ( 0.000 6.189 -6.477) 8.958 7.320 ( 0.000 1.162 0.797) 1.409 7.345 ( 0.000 0.751 -1.507) 1.684 7.400 ( 0.000 -1.296 -0.412) 1.360 7.401 ( 0.000 -1.232 -0.614) 1.376 7.454 ( 0.000 -0.803 0.748) 1.098 7.469 ( 0.000 0.422 -0.636) 0.763 7.484 ( 0.000 -1.746 2.598) 3.130 7.528 ( 0.000 -3.363 -0.887) 3.478 7.592 ( 0.000 -1.459 2.604) 2.984 7.630 ( 0.000 -1.762 -1.036) 2.044 7.774 ( 0.000 -9.332 4.236) 10.248 7.819 ( 0.000 -8.609 -0.798) 8.646 12.197 ( 0.000 0.935 0.086) 0.939 12.200 ( 0.000 0.801 -0.156) 0.816 12.284 ( 0.000 -1.239 -0.014) 1.239 12.284 ( 0.000 -1.325 -0.054) 1.326 13.939 ( 0.000 3.455 2.348) 4.177 13.986 ( 0.000 3.239 -1.730) 3.672 14.234 ( 0.000 -3.733 4.675) 5.982 14.312 ( 0.000 -7.170 -0.153) 7.172 14.534 ( 0.000 2.690 3.672) 4.552 14.633 ( 0.000 4.961 -5.014) 7.054 14.858 ( 0.000 -11.279 15.476) 19.150 15.227 ( 0.000 -10.122 -19.760) 22.202 15.643 ( 0.000 2.113 4.622) 5.082 15.744 ( 0.000 0.776 -4.432) 4.499 15.797 ( 0.000 -0.975 3.699) 3.825 15.875 ( 0.000 -4.521 -2.934) 5.389 16.685 ( 0.000 3.327 7.427) 8.138 16.780 ( 0.000 1.015 15.583) 15.616 16.854 ( 0.000 3.857 -7.890) 8.782 16.967 ( 0.000 1.886 -2.924) 3.480 17.042 ( 0.000 8.455 3.410) 9.117 17.284 ( 0.000 12.561 -21.304) 24.731 17.285 ( 0.000 -0.845 4.318) 4.400 17.368 ( 0.000 0.064 -3.274) 3.274 ======================= Grid point 31 (14/18) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 9.608 8.133 10.526) 16.409 0.752 ( 10.511 12.070 12.312) 20.193 0.900 ( 3.784 6.642 -11.514) 13.821 1.004 ( 3.560 0.706 -1.174) 3.814 1.035 ( 2.616 3.188 -0.914) 4.224 1.081 ( 0.528 2.094 -13.273) 13.447 1.204 ( 19.640 3.865 17.984) 26.909 1.322 ( 0.382 -3.048 4.050) 5.084 1.392 ( 0.573 -4.909 1.529) 5.174 1.404 ( 0.372 -0.679 -3.032) 3.130 1.452 ( -2.835 0.169 -0.916) 2.984 1.515 ( 4.476 -3.886 -2.218) 6.329 1.581 ( -3.567 -2.744 3.020) 5.420 1.642 ( -7.879 -0.517 -0.070) 7.896 1.758 ( -0.308 1.932 1.937) 2.753 1.772 ( -4.395 -2.654 -0.780) 5.193 1.785 ( 1.563 -5.257 -3.905) 6.733 1.823 ( -3.343 -1.737 -0.409) 3.789 1.847 ( -2.238 0.810 -0.861) 2.531 1.898 ( -0.189 0.442 1.447) 1.525 1.950 ( -4.599 0.142 -1.865) 4.964 1.981 ( -3.047 -0.131 -3.458) 4.611 2.029 ( 1.643 2.804 -1.748) 3.690 2.041 ( 0.851 2.286 -1.056) 2.658 2.078 ( -0.442 2.631 0.881) 2.810 2.108 ( 1.454 2.121 -1.146) 2.815 2.159 ( -0.794 0.841 2.108) 2.405 2.183 ( -0.322 0.575 2.404) 2.493 2.190 ( -1.088 2.191 2.118) 3.235 2.221 ( -1.007 2.648 -0.567) 2.889 2.257 ( 1.519 0.228 1.981) 2.507 2.273 ( 0.808 4.681 -1.222) 4.905 2.299 ( -1.748 0.664 -1.990) 2.731 2.351 ( -2.052 1.309 -1.955) 3.122 2.384 ( -2.588 -0.483 -2.461) 3.604 2.402 ( -3.613 0.193 -4.737) 5.960 2.458 ( -1.503 0.377 0.789) 1.739 2.460 ( -0.707 0.865 -1.188) 1.631 2.510 ( -1.625 0.756 0.868) 1.992 2.547 ( 1.050 -2.928 -1.505) 3.455 2.579 ( -1.661 0.372 -0.115) 1.706 2.591 ( -4.368 0.491 -0.259) 4.403 2.641 ( -3.146 1.067 1.273) 3.558 2.662 ( -1.114 0.949 -0.493) 1.544 2.681 ( -1.754 3.010 -1.179) 3.678 2.698 ( -0.464 0.619 1.458) 1.651 2.716 ( 0.682 0.315 -1.534) 1.708 2.770 ( -0.688 3.383 1.139) 3.636 2.782 ( -1.959 1.758 -0.481) 2.676 2.789 ( -0.248 -0.298 0.126) 0.408 2.822 ( 0.062 -0.715 -0.107) 0.726 2.831 ( 1.821 0.926 -1.274) 2.407 2.846 ( 2.464 -0.518 2.237) 3.368 2.875 ( 3.173 0.428 -0.888) 3.323 2.946 ( 0.703 0.540 0.300) 0.936 2.952 ( -5.024 0.066 1.999) 5.408 2.972 ( 0.353 1.484 0.581) 1.633 2.983 ( -2.842 -1.319 -1.849) 3.638 3.049 ( -0.377 -1.557 0.991) 1.883 3.056 ( -1.564 -0.105 -0.827) 1.772 3.083 ( -1.843 1.039 -0.602) 2.200 3.096 ( 1.820 1.627 -3.143) 3.979 3.123 ( 2.697 -2.007 0.036) 3.362 3.145 ( 3.229 -3.056 -1.012) 4.559 3.179 ( -0.889 -0.271 3.880) 3.990 3.223 ( 2.524 -1.464 -0.096) 2.920 3.237 ( -0.829 1.621 2.443) 3.047 3.254 ( 0.553 1.183 0.422) 1.372 3.270 ( 1.050 -2.746 1.456) 3.281 3.305 ( 2.469 -1.829 -0.195) 3.079 3.323 ( -0.444 -4.181 2.136) 4.716 3.347 ( -0.174 -1.536 0.403) 1.598 3.377 ( 0.109 -1.355 0.385) 1.413 3.383 ( 1.182 -2.717 -0.493) 3.004 3.404 ( -0.579 -3.263 -1.137) 3.503 3.418 ( 1.062 -5.087 -0.348) 5.208 3.430 ( 3.293 -2.529 2.076) 4.642 3.454 ( -4.006 -0.332 -0.564) 4.059 3.490 ( 2.967 -0.849 -0.522) 3.130 3.526 ( 2.879 1.431 -1.783) 3.676 3.542 ( 1.660 -0.439 4.405) 4.728 3.587 ( 2.149 -0.701 0.921) 2.441 3.608 ( 4.059 0.135 -0.537) 4.097 3.650 ( -2.514 -0.755 -4.624) 5.317 3.706 ( 2.713 -3.184 0.388) 4.201 3.707 ( 2.532 -2.477 0.443) 3.569 3.742 ( 1.485 -0.934 1.985) 2.649 3.768 ( -3.330 -3.205 2.129) 5.089 3.815 ( 0.330 -1.929 1.324) 2.363 3.842 ( -0.395 -1.456 2.365) 2.805 3.853 ( 1.580 1.187 -0.450) 2.027 3.873 ( 1.084 -0.359 0.602) 1.290 3.900 ( -0.820 0.118 0.079) 0.832 3.938 ( 3.787 0.438 0.272) 3.822 3.995 ( -2.290 0.647 -2.144) 3.203 4.005 ( 1.010 1.726 -4.801) 5.200 4.116 ( -0.635 -0.461 0.804) 1.124 4.121 ( 0.989 0.091 0.934) 1.363 4.144 ( 3.268 -0.309 0.292) 3.295 4.176 ( -1.850 -2.365 -2.837) 4.131 4.234 ( 1.963 0.240 0.284) 1.998 4.239 ( 0.536 2.033 0.015) 2.102 4.294 ( -3.114 -0.330 1.326) 3.401 4.323 ( -2.769 0.303 0.324) 2.804 4.354 ( 0.217 -1.100 0.789) 1.371 4.378 ( 0.983 -1.242 -0.884) 1.814 4.423 ( -2.107 1.602 0.415) 2.679 4.431 ( -2.389 1.155 0.117) 2.656 4.446 ( 0.173 -0.101 0.442) 0.486 4.469 ( -2.703 -0.757 -0.066) 2.807 4.499 ( -2.954 -0.046 -0.020) 2.955 4.507 ( -0.352 0.905 1.070) 1.445 4.541 ( -1.543 0.015 1.867) 2.422 4.546 ( 0.744 0.218 -0.364) 0.856 4.578 ( 0.431 1.142 -0.943) 1.542 4.595 ( -0.361 1.583 -0.100) 1.627 4.608 ( -0.114 -0.617 -1.194) 1.349 4.650 ( -0.166 -0.733 -3.168) 3.256 4.659 ( -0.325 -0.396 -0.200) 0.549 4.689 ( -0.577 0.554 0.775) 1.114 4.715 ( -0.319 -0.004 0.656) 0.730 4.749 ( 0.076 -1.245 -0.134) 1.254 4.760 ( 0.113 -0.999 0.077) 1.008 4.766 ( -1.022 -0.471 -0.248) 1.152 4.799 ( 0.464 1.407 0.996) 1.785 4.826 ( 0.465 0.992 -0.583) 1.241 4.874 ( 1.445 -0.045 0.632) 1.578 4.896 ( 1.822 -1.237 -0.508) 2.260 4.939 ( -3.080 1.272 1.453) 3.635 4.957 ( -1.038 2.974 0.048) 3.151 4.970 ( -0.707 3.605 -2.801) 4.620 5.013 ( -5.058 1.843 -3.079) 6.201 5.031 ( 0.400 0.401 1.396) 1.507 5.066 ( 0.104 0.746 -0.364) 0.837 5.080 ( -0.351 2.376 -0.392) 2.434 5.096 ( -1.456 2.240 -0.372) 2.697 5.191 ( -0.996 0.663 1.349) 1.803 5.195 ( -2.285 0.215 0.683) 2.395 5.273 ( 0.926 -1.544 2.742) 3.280 5.278 ( -2.469 -1.363 2.399) 3.703 5.313 ( -0.267 -0.032 0.460) 0.533 5.338 ( 1.773 -1.311 -0.362) 2.234 5.344 ( -2.646 -1.776 -2.402) 3.990 5.348 ( 0.916 -1.397 -0.670) 1.800 5.364 ( 0.933 -1.641 0.692) 2.011 5.389 ( -0.042 -2.303 0.099) 2.305 5.407 ( 1.315 0.224 1.083) 1.719 5.419 ( -0.327 -0.369 -0.905) 1.030 5.484 ( 2.907 -0.281 0.619) 2.986 5.500 ( 1.259 -1.201 0.170) 1.749 5.529 ( 4.446 0.447 -2.086) 4.931 5.538 ( -0.466 1.356 1.203) 1.871 5.606 ( 1.260 -0.434 -2.639) 2.957 5.633 ( 0.498 0.706 -1.568) 1.790 5.642 ( 0.730 0.210 2.666) 2.772 5.686 ( 1.666 1.681 0.079) 2.368 5.702 ( 0.720 0.251 0.837) 1.132 5.721 ( -0.558 2.243 -0.382) 2.343 5.739 ( 2.715 -1.288 0.680) 3.081 5.742 ( 1.054 1.333 1.009) 1.976 5.764 ( 0.740 0.174 -1.208) 1.428 5.782 ( 0.879 -1.568 -0.443) 1.851 5.788 ( 4.325 0.248 -1.141) 4.480 5.812 ( 3.692 -1.344 -3.285) 5.122 5.864 ( -0.726 2.165 3.425) 4.116 5.903 ( 0.252 2.870 3.086) 4.222 5.915 ( -0.483 0.645 -0.089) 0.811 5.931 ( -0.844 1.325 2.012) 2.553 5.989 ( 0.564 0.314 -0.580) 0.868 5.998 ( -0.806 0.712 -2.305) 2.544 5.999 ( 1.090 0.163 -2.046) 2.324 6.017 ( 1.782 -0.826 -2.533) 3.205 6.088 ( 0.739 0.942 1.023) 1.575 6.101 ( -0.032 0.383 0.124) 0.404 6.126 ( -0.105 0.915 0.514) 1.055 6.130 ( 1.498 1.565 -0.042) 2.167 6.144 ( 0.917 1.534 0.337) 1.819 6.169 ( 0.399 -0.046 1.131) 1.200 6.173 ( 0.915 -0.055 -1.484) 1.744 6.198 ( 0.352 -0.536 -0.709) 0.957 6.214 ( 1.327 0.784 0.384) 1.589 6.235 ( -0.507 0.026 -0.812) 0.958 6.249 ( -0.808 0.024 1.138) 1.396 6.277 ( 0.604 -0.636 -1.612) 1.835 6.328 ( 1.222 0.509 1.395) 1.923 6.346 ( 1.175 0.500 0.142) 1.284 6.381 ( -1.474 0.717 1.212) 2.039 6.397 ( -0.691 1.411 0.564) 1.669 6.416 ( -0.612 -0.871 1.602) 1.924 6.443 ( -0.589 -0.447 1.735) 1.886 6.464 ( -1.360 1.138 -1.553) 2.357 6.490 ( 0.278 1.969 -1.902) 2.752 6.519 ( -0.615 0.742 2.279) 2.475 6.575 ( -2.077 1.292 -2.179) 3.275 6.594 ( -0.328 -0.339 1.477) 1.550 6.619 ( -1.477 -0.712 -0.309) 1.668 6.683 ( 3.472 -0.970 3.387) 4.947 6.796 ( 2.961 -5.476 -1.889) 6.506 6.808 ( 1.994 -3.745 1.711) 4.574 6.940 ( -0.357 -3.680 -4.672) 5.957 7.075 ( 0.425 4.133 2.535) 4.867 7.084 ( -0.735 5.208 -0.335) 5.270 7.110 ( 1.426 3.155 -1.510) 3.777 7.188 ( -0.146 4.965 -6.622) 8.278 7.331 ( 1.086 0.975 0.650) 1.598 7.351 ( 0.651 0.796 -1.244) 1.614 7.399 ( -0.191 -0.797 -0.312) 0.877 7.400 ( -0.219 -0.774 -0.333) 0.871 7.454 ( -0.002 -0.500 0.500) 0.707 7.464 ( -0.151 -0.142 -0.247) 0.322 7.478 ( -0.532 -1.413 2.494) 2.915 7.524 ( -0.447 -2.526 -1.547) 2.995 7.586 ( -0.367 -2.378 2.697) 3.615 7.625 ( -0.315 -2.714 -1.009) 2.912 7.728 ( -4.049 -8.068 4.143) 9.932 7.775 ( -4.039 -7.878 -0.894) 8.898 12.207 ( 1.132 0.952 -0.011) 1.479 12.210 ( 1.040 0.831 -0.184) 1.344 12.282 ( -0.340 -0.936 0.024) 0.997 12.283 ( -0.335 -0.919 -0.054) 0.979 14.041 ( 5.106 1.076 -0.553) 5.248 14.050 ( 8.103 -0.655 -2.331) 8.457 14.230 ( -0.524 -3.528 3.716) 5.151 14.310 ( -0.728 -6.667 -2.133) 7.038 14.590 ( 5.375 2.229 3.342) 6.710 14.665 ( 3.401 2.929 -3.119) 5.466 14.848 ( -1.148 -9.123 12.318) 15.371 15.123 ( -9.344 -6.604 -13.131) 17.417 15.660 ( 1.605 1.242 4.829) 5.238 15.773 ( 2.227 -0.667 -5.109) 5.613 15.784 ( -1.137 -0.962 3.569) 3.867 15.872 ( -0.334 -4.355 -3.606) 5.664 16.653 ( -2.137 4.825 6.468) 8.348 16.735 ( -3.818 6.042 9.963) 12.261 16.811 ( -4.599 4.547 -3.718) 7.460 16.976 ( -3.998 4.848 -7.097) 9.479 17.036 ( 0.727 5.638 0.819) 5.744 17.075 ( -9.592 11.255 -4.353) 15.415 17.250 ( -3.373 -0.895 3.779) 5.144 17.324 ( -4.276 -0.530 -2.930) 5.210 ======================= Grid point 32 (15/18) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 11.827 7.595 3.094) 14.392 0.969 ( 9.165 5.373 2.272) 10.864 0.998 ( 5.675 4.693 -4.649) 8.709 1.033 ( -2.705 4.957 -0.663) 5.686 1.072 ( 4.397 2.307 1.421) 5.165 1.157 ( 4.290 -0.383 -4.473) 6.209 1.263 ( -6.412 -1.760 -0.816) 6.699 1.293 ( -8.667 -0.536 -3.785) 9.473 1.367 ( -0.061 -1.607 1.680) 2.326 1.391 ( -0.631 -1.528 -0.211) 1.667 1.466 ( -4.204 -0.184 -1.665) 4.526 1.482 ( -7.003 3.111 -2.947) 8.210 1.639 ( 11.357 -2.891 4.838) 12.678 1.669 ( 5.172 -5.101 1.372) 7.393 1.723 ( 3.323 -1.253 3.286) 4.838 1.737 ( -0.917 -2.997 0.172) 3.139 1.766 ( 1.971 -1.651 -0.103) 2.573 1.791 ( -3.611 -1.350 -2.996) 4.882 1.840 ( -2.356 -3.574 1.067) 4.412 1.859 ( -3.470 -3.265 -0.757) 4.824 1.904 ( 2.941 2.623 4.480) 5.967 1.946 ( 2.490 2.065 -0.334) 3.252 2.015 ( -2.567 3.550 1.039) 4.502 2.056 ( -3.088 1.834 -1.445) 3.871 2.093 ( 0.014 3.593 1.813) 4.025 2.118 ( 0.187 3.449 0.110) 3.456 2.125 ( -2.397 1.443 2.240) 3.584 2.165 ( -0.931 0.878 -1.647) 2.085 2.177 ( 2.340 2.950 -0.427) 3.789 2.198 ( 0.477 1.537 -1.162) 1.985 2.242 ( -4.417 0.311 2.429) 5.051 2.282 ( -3.147 2.257 -0.794) 3.954 2.291 ( 2.456 2.866 1.199) 3.960 2.314 ( 3.390 -0.211 0.429) 3.424 2.372 ( -2.192 0.532 -0.620) 2.340 2.389 ( -2.126 0.298 -1.940) 2.894 2.428 ( 2.053 2.403 0.072) 3.162 2.460 ( 0.161 1.292 -2.406) 2.736 2.479 ( -1.921 1.886 1.296) 2.988 2.503 ( -2.170 0.263 -0.685) 2.291 2.576 ( -0.057 -0.017 -0.240) 0.247 2.586 ( 1.554 1.686 -2.067) 3.087 2.603 ( -0.239 -0.707 -0.216) 0.777 2.639 ( -3.346 0.438 -1.379) 3.645 2.656 ( 1.190 1.386 1.638) 2.453 2.678 ( 0.875 1.305 1.402) 2.106 2.715 ( -2.715 2.508 0.763) 3.774 2.727 ( -0.560 1.670 -1.637) 2.404 2.745 ( -1.078 -0.661 -0.945) 1.579 2.767 ( -0.062 -1.333 -2.871) 3.166 2.777 ( -4.994 -0.669 1.924) 5.393 2.825 ( -3.977 0.115 -0.206) 3.984 2.895 ( 2.641 -1.217 2.406) 3.775 2.903 ( 3.251 2.043 1.259) 4.041 2.927 ( 1.263 1.241 1.154) 2.113 2.947 ( 0.798 0.948 0.460) 1.322 2.970 ( -0.449 -1.266 -0.153) 1.352 2.987 ( -0.062 0.039 -0.377) 0.384 3.015 ( -2.443 0.525 0.503) 2.549 3.037 ( -4.501 0.005 -0.768) 4.566 3.077 ( 4.979 0.464 0.207) 5.005 3.114 ( 1.728 0.663 -1.841) 2.611 3.147 ( -1.298 -0.244 2.262) 2.620 3.182 ( -0.740 0.258 2.707) 2.818 3.213 ( -0.443 -0.108 -1.921) 1.974 3.239 ( 1.268 0.101 -0.379) 1.327 3.255 ( 1.595 0.160 1.322) 2.079 3.271 ( -1.602 -5.427 0.796) 5.714 3.278 ( -0.260 -2.004 -0.693) 2.136 3.313 ( 2.696 -3.342 0.539) 4.327 3.327 ( 1.453 -5.012 -0.807) 5.281 3.362 ( -2.733 -2.444 0.397) 3.688 3.370 ( 1.023 -1.535 0.287) 1.867 3.387 ( 0.200 -2.281 0.080) 2.291 3.403 ( 0.487 -2.672 -3.387) 4.341 3.412 ( 0.051 -3.653 -3.749) 5.234 3.461 ( 2.527 -3.376 1.358) 4.431 3.473 ( 2.070 -3.577 -0.317) 4.145 3.503 ( -1.324 -2.128 0.869) 2.653 3.536 ( -4.009 -3.193 -0.691) 5.172 3.587 ( 2.333 -0.049 1.691) 2.881 3.612 ( 3.529 1.584 0.491) 3.899 3.632 ( 0.859 -0.200 0.092) 0.887 3.672 ( 2.036 -0.108 -3.002) 3.629 3.699 ( -1.339 1.449 -0.413) 2.016 3.714 ( -0.826 -2.199 -0.342) 2.374 3.721 ( -2.129 -5.185 -1.260) 5.745 3.754 ( -2.069 -2.246 -2.251) 3.794 3.846 ( 1.573 1.187 1.437) 2.439 3.854 ( 2.153 -0.235 3.442) 4.067 3.894 ( 2.750 2.266 -1.094) 3.728 3.914 ( 2.495 3.192 -1.047) 4.184 3.928 ( 3.301 1.255 3.160) 4.739 3.980 ( 0.520 -0.707 1.680) 1.895 4.029 ( 2.097 -2.029 -2.633) 3.930 4.059 ( 1.015 0.416 -3.852) 4.005 4.081 ( -1.087 0.009 3.009) 3.199 4.131 ( -2.187 1.330 3.261) 4.145 4.139 ( 1.863 0.509 -1.858) 2.680 4.194 ( -2.640 0.819 1.051) 2.957 4.214 ( 1.887 1.412 -2.298) 3.292 4.233 ( -0.394 2.273 -0.515) 2.364 4.243 ( -2.192 1.260 1.855) 3.135 4.276 ( -2.186 2.798 -1.102) 3.718 4.376 ( 0.198 -2.401 1.823) 3.021 4.380 ( 1.197 0.750 2.084) 2.518 4.390 ( -0.082 1.226 -0.164) 1.240 4.400 ( -0.850 -3.619 1.542) 4.025 4.421 ( -2.694 -0.912 0.196) 2.851 4.426 ( -3.497 1.230 -1.103) 3.868 4.451 ( 0.766 -5.016 -1.022) 5.176 4.480 ( -2.519 -2.683 -1.409) 3.941 4.536 ( 1.113 -0.808 2.292) 2.673 4.551 ( -0.627 -2.737 1.624) 3.243 4.580 ( -0.519 -1.177 -0.792) 1.511 4.586 ( 0.385 0.080 -1.262) 1.322 4.622 ( 0.970 -1.014 1.215) 1.856 4.647 ( -0.144 0.256 2.274) 2.293 4.680 ( 1.778 1.281 -2.237) 3.132 4.700 ( 0.691 0.307 -1.546) 1.721 4.714 ( 2.112 0.299 2.407) 3.216 4.734 ( -0.510 0.073 0.986) 1.113 4.754 ( -0.626 0.944 3.340) 3.527 4.773 ( -0.384 -2.297 1.046) 2.553 4.806 ( 0.563 -0.597 0.236) 0.854 4.829 ( -0.578 0.547 -0.930) 1.224 4.849 ( -2.463 0.208 -4.004) 4.705 4.888 ( -3.686 -0.504 -1.195) 3.907 4.905 ( 1.056 4.606 1.161) 4.866 4.936 ( 0.330 1.957 0.032) 1.985 4.954 ( -1.001 1.485 -0.125) 1.795 4.976 ( -0.433 2.754 -2.008) 3.436 5.027 ( -0.150 1.680 1.464) 2.233 5.054 ( -1.522 2.804 1.371) 3.473 5.066 ( -0.580 1.692 -1.699) 2.467 5.073 ( -1.245 2.056 -1.074) 2.633 5.186 ( 1.917 1.349 0.410) 2.380 5.214 ( 1.550 -0.638 -0.336) 1.710 5.235 ( -1.044 0.277 -0.205) 1.100 5.281 ( -3.193 -1.156 -2.813) 4.409 5.319 ( 2.004 0.489 2.312) 3.098 5.326 ( 2.952 -0.592 1.452) 3.343 5.348 ( -0.187 -0.681 1.244) 1.430 5.369 ( 0.710 -2.430 -0.235) 2.543 5.382 ( 0.879 -2.712 -1.032) 3.032 5.384 ( -0.110 -2.066 -0.954) 2.278 5.399 ( -1.841 -1.604 -0.263) 2.456 5.418 ( -1.595 -0.597 -1.218) 2.094 5.510 ( 1.222 0.142 1.033) 1.607 5.526 ( 0.881 -0.081 1.230) 1.515 5.547 ( 1.357 0.744 -0.325) 1.581 5.578 ( -0.615 -0.445 -1.925) 2.069 5.618 ( 1.354 2.120 -0.028) 2.516 5.647 ( -0.825 0.117 2.560) 2.692 5.652 ( 1.087 2.351 -2.613) 3.679 5.690 ( -1.458 1.590 -0.876) 2.329 5.723 ( 2.010 0.530 0.973) 2.295 5.737 ( 1.189 -1.345 0.371) 1.833 5.753 ( -0.194 0.798 0.324) 0.883 5.763 ( -0.850 -0.053 0.319) 0.909 5.794 ( 2.186 0.421 2.065) 3.037 5.812 ( 2.487 1.135 0.613) 2.802 5.829 ( -1.391 1.923 1.595) 2.860 5.857 ( 1.912 0.331 -1.090) 2.225 5.872 ( -0.615 -0.258 0.601) 0.898 5.885 ( 2.324 0.144 -2.042) 3.097 5.911 ( -0.003 0.108 -1.332) 1.336 5.947 ( -1.359 0.706 -2.050) 2.559 5.984 ( 0.849 -0.075 1.765) 1.960 6.004 ( 0.206 0.274 1.531) 1.569 6.028 ( 1.514 -1.405 -1.824) 2.756 6.040 ( 0.482 -2.274 -1.757) 2.914 6.086 ( 0.608 0.979 1.469) 1.867 6.108 ( 0.437 0.568 -0.146) 0.731 6.121 ( -0.748 0.870 0.309) 1.188 6.139 ( -2.128 0.571 -0.800) 2.344 6.171 ( 2.158 1.138 1.622) 2.930 6.180 ( 2.431 1.181 1.309) 3.003 6.192 ( 0.822 0.206 1.267) 1.524 6.211 ( 0.133 0.742 -0.400) 0.854 6.219 ( -1.091 0.698 0.018) 1.296 6.222 ( -0.338 0.805 0.327) 0.933 6.244 ( 0.537 1.097 -0.885) 1.508 6.276 ( -1.637 1.125 -2.023) 2.835 6.343 ( -0.418 1.331 0.864) 1.641 6.352 ( -0.961 1.029 1.963) 2.416 6.362 ( 0.960 2.271 -0.686) 2.559 6.393 ( -0.667 1.429 -1.333) 2.065 6.404 ( 0.525 -0.122 1.660) 1.745 6.419 ( -0.835 -0.471 1.437) 1.727 6.449 ( 0.039 0.408 -1.741) 1.789 6.479 ( -1.893 0.640 -2.861) 3.490 6.538 ( 1.828 0.240 1.046) 2.120 6.563 ( 1.168 1.094 -1.125) 1.956 6.579 ( -2.190 -0.273 0.621) 2.292 6.586 ( -0.901 0.179 -0.006) 0.919 6.742 ( 2.757 -2.078 6.163) 7.064 6.783 ( -1.481 -2.904 6.908) 7.639 6.887 ( 3.104 -4.903 -5.998) 8.346 6.928 ( -1.254 -4.078 -5.129) 6.671 7.075 ( 0.006 5.258 1.088) 5.369 7.081 ( -0.175 4.158 2.223) 4.718 7.138 ( 1.786 2.677 -5.304) 6.204 7.173 ( -1.479 2.718 -6.834) 7.502 7.357 ( 1.525 0.674 0.435) 1.724 7.369 ( 1.103 0.666 -0.694) 1.463 7.385 ( -1.231 0.272 0.111) 1.266 7.389 ( -0.884 0.147 -0.282) 0.939 7.455 ( 0.383 -0.178 1.061) 1.142 7.466 ( -0.610 -0.612 1.879) 2.068 7.478 ( 1.363 -0.800 -0.860) 1.799 7.507 ( -1.342 -1.205 -1.701) 2.480 7.592 ( 1.432 -4.728 3.102) 5.833 7.631 ( 0.944 -5.119 -0.142) 5.207 7.648 ( -3.258 -6.426 2.805) 7.732 7.690 ( -4.090 -6.552 -0.931) 7.779 12.237 ( 1.712 0.541 -0.060) 1.796 12.238 ( 1.696 0.561 -0.136) 1.792 12.267 ( -1.266 -0.081 -0.025) 1.269 12.267 ( -1.212 -0.204 -0.050) 1.230 14.138 ( 4.545 -1.562 0.819) 4.875 14.183 ( 4.857 -3.404 -3.046) 6.667 14.207 ( -1.524 -2.952 0.959) 3.458 14.271 ( -3.317 -5.021 -3.895) 7.168 14.713 ( 6.308 0.733 3.059) 7.049 14.756 ( 5.654 -0.968 0.300) 5.744 14.810 ( -2.443 -3.851 5.153) 6.881 14.927 ( -10.027 -2.337 -4.544) 11.254 15.699 ( 2.351 0.131 5.078) 5.597 15.746 ( -2.306 -0.544 4.742) 5.302 15.823 ( 2.386 -2.672 -6.088) 7.064 15.859 ( -1.204 -3.839 -5.185) 6.563 16.642 ( 1.252 7.830 4.081) 8.918 16.689 ( 0.490 8.120 1.927) 8.360 16.703 ( -5.264 8.457 0.971) 10.008 16.778 ( -8.463 9.027 -3.589) 12.884 17.085 ( 3.756 1.209 1.019) 4.076 17.106 ( 5.223 0.333 -0.884) 5.308 17.169 ( -4.641 -0.453 2.414) 5.251 17.220 ( -6.103 -0.905 -2.059) 6.504 ======================= Grid point 35 (16/18) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 0.000 7.445 9.020) 11.695 0.763 ( 0.000 7.507 11.964) 14.124 0.951 ( 0.000 1.077 -7.408) 7.486 0.979 ( 0.000 -0.303 -6.847) 6.853 1.002 ( 0.000 -2.964 7.165) 7.754 1.074 ( 0.000 -5.755 11.112) 12.514 1.171 ( 0.000 5.242 -8.659) 10.122 1.271 ( 0.000 -5.352 -2.041) 5.728 1.344 ( 0.000 7.806 3.902) 8.727 1.429 ( 0.000 -0.384 1.301) 1.357 1.433 ( 0.000 2.562 -4.725) 5.375 1.463 ( 0.000 0.271 -1.903) 1.922 1.601 ( 0.000 -0.069 3.904) 3.904 1.641 ( 0.000 -1.741 2.340) 2.917 1.715 ( 0.000 -0.977 -3.750) 3.875 1.731 ( 0.000 -2.434 -2.400) 3.419 1.826 ( 0.000 2.271 0.809) 2.410 1.894 ( 0.000 6.014 -1.186) 6.130 1.902 ( 0.000 2.370 6.708) 7.114 1.920 ( 0.000 -2.873 2.784) 4.000 1.984 ( 0.000 1.858 -1.795) 2.583 1.993 ( 0.000 -1.568 -1.404) 2.105 2.006 ( 0.000 -0.198 -0.969) 0.989 2.034 ( 0.000 -3.468 -4.164) 5.419 2.134 ( 0.000 1.269 4.815) 4.980 2.151 ( 0.000 -1.214 4.252) 4.422 2.187 ( 0.000 3.180 1.767) 3.638 2.215 ( 0.000 -0.190 1.289) 1.303 2.248 ( 0.000 3.398 1.111) 3.575 2.277 ( 0.000 2.746 -2.971) 4.045 2.300 ( 0.000 4.195 0.258) 4.203 2.328 ( 0.000 -1.861 0.573) 1.947 2.334 ( 0.000 -0.552 -5.173) 5.203 2.358 ( 0.000 -0.765 -4.701) 4.763 2.380 ( 0.000 0.369 -6.483) 6.493 2.396 ( 0.000 -1.873 -8.365) 8.572 2.448 ( 0.000 0.986 0.268) 1.022 2.492 ( 0.000 -3.660 2.761) 4.584 2.513 ( 0.000 -0.074 -3.837) 3.838 2.540 ( 0.000 -1.370 -1.711) 2.192 2.603 ( 0.000 -0.534 2.051) 2.120 2.615 ( 0.000 -0.782 1.037) 1.298 2.661 ( 0.000 -0.425 -2.627) 2.661 2.665 ( 0.000 0.314 -3.162) 3.177 2.695 ( 0.000 1.527 2.773) 3.166 2.727 ( 0.000 0.018 1.960) 1.960 2.782 ( 0.000 -0.310 -2.097) 2.120 2.786 ( 0.000 1.463 -2.498) 2.895 2.820 ( 0.000 2.532 1.348) 2.868 2.833 ( 0.000 2.166 1.019) 2.394 2.851 ( 0.000 0.656 -1.752) 1.871 2.858 ( 0.000 1.727 -1.888) 2.559 2.863 ( 0.000 2.016 1.970) 2.819 2.898 ( 0.000 3.958 4.014) 5.637 2.908 ( 0.000 0.358 1.255) 1.305 2.968 ( 0.000 -0.439 -2.604) 2.641 2.973 ( 0.000 -3.643 2.339) 4.329 2.980 ( 0.000 -1.494 -5.427) 5.629 3.008 ( 0.000 -1.554 -0.580) 1.659 3.015 ( 0.000 -3.347 -1.769) 3.786 3.063 ( 0.000 -2.492 -0.613) 2.566 3.076 ( 0.000 -2.872 2.644) 3.904 3.098 ( 0.000 -0.414 -2.440) 2.475 3.132 ( 0.000 -1.899 0.512) 1.967 3.163 ( 0.000 -0.550 0.748) 0.928 3.170 ( 0.000 -1.931 0.237) 1.945 3.182 ( 0.000 -1.847 0.175) 1.855 3.184 ( 0.000 -4.422 -0.699) 4.477 3.262 ( 0.000 2.332 4.821) 5.356 3.280 ( 0.000 0.884 3.313) 3.428 3.297 ( 0.000 -0.060 2.535) 2.536 3.315 ( 0.000 4.370 -0.810) 4.444 3.334 ( 0.000 -1.433 2.052) 2.503 3.366 ( 0.000 -0.845 0.758) 1.135 3.374 ( 0.000 -0.407 -0.142) 0.431 3.405 ( 0.000 -2.345 -2.702) 3.578 3.418 ( 0.000 0.854 5.089) 5.161 3.443 ( 0.000 -3.142 1.060) 3.316 3.471 ( 0.000 -1.100 1.813) 2.121 3.473 ( 0.000 -1.306 1.349) 1.878 3.511 ( 0.000 3.523 0.822) 3.618 3.534 ( 0.000 0.140 1.558) 1.565 3.560 ( 0.000 -1.299 -5.122) 5.284 3.622 ( 0.000 -6.640 -2.467) 7.084 3.696 ( 0.000 3.892 1.552) 4.190 3.715 ( 0.000 3.161 -0.096) 3.163 3.741 ( 0.000 -0.841 0.022) 0.841 3.751 ( 0.000 -1.321 -0.618) 1.458 3.758 ( 0.000 3.974 5.290) 6.616 3.809 ( 0.000 -1.436 4.275) 4.510 3.824 ( 0.000 -1.589 5.392) 5.621 3.842 ( 0.000 -1.322 3.230) 3.490 3.872 ( 0.000 0.805 -4.859) 4.926 3.896 ( 0.000 -4.853 -0.760) 4.912 3.985 ( 0.000 1.130 -6.712) 6.807 4.024 ( 0.000 -2.741 -6.085) 6.673 4.071 ( 0.000 1.171 1.560) 1.950 4.096 ( 0.000 -1.291 1.042) 1.659 4.132 ( 0.000 0.915 -4.202) 4.300 4.159 ( 0.000 -1.805 -5.608) 5.892 4.262 ( 0.000 3.075 1.414) 3.384 4.298 ( 0.000 2.498 -2.285) 3.386 4.315 ( 0.000 -2.480 1.177) 2.745 4.335 ( 0.000 -2.525 -0.963) 2.702 4.357 ( 0.000 3.005 3.406) 4.542 4.385 ( 0.000 3.399 0.558) 3.444 4.413 ( 0.000 -2.139 3.135) 3.795 4.449 ( 0.000 -2.362 0.399) 2.396 4.487 ( 0.000 0.635 0.451) 0.779 4.502 ( 0.000 -0.544 1.630) 1.719 4.507 ( 0.000 -0.189 -0.182) 0.262 4.531 ( 0.000 -1.843 -0.750) 1.989 4.542 ( 0.000 1.608 3.281) 3.654 4.545 ( 0.000 1.033 1.546) 1.860 4.613 ( 0.000 -1.138 2.600) 2.838 4.621 ( 0.000 -0.756 2.717) 2.820 4.633 ( 0.000 1.630 -2.577) 3.049 4.640 ( 0.000 0.231 -2.739) 2.749 4.679 ( 0.000 1.572 -1.066) 1.899 4.683 ( 0.000 1.323 -4.800) 4.980 4.717 ( 0.000 -0.305 2.041) 2.063 4.743 ( 0.000 -0.675 -1.533) 1.675 4.763 ( 0.000 0.336 -1.657) 1.691 4.779 ( 0.000 -3.049 -3.703) 4.796 4.830 ( 0.000 1.983 0.142) 1.988 4.834 ( 0.000 1.226 0.371) 1.281 4.842 ( 0.000 0.557 -0.257) 0.613 4.852 ( 0.000 -0.329 -1.847) 1.876 4.957 ( 0.000 -0.307 2.721) 2.738 4.961 ( 0.000 -1.159 3.476) 3.664 5.017 ( 0.000 1.894 -2.772) 3.357 5.028 ( 0.000 0.570 -2.778) 2.836 5.097 ( 0.000 1.238 -0.414) 1.305 5.106 ( 0.000 1.669 -0.802) 1.852 5.125 ( 0.000 -0.691 -0.704) 0.987 5.138 ( 0.000 -2.157 -1.241) 2.488 5.223 ( 0.000 2.437 1.829) 3.047 5.232 ( 0.000 -0.199 0.344) 0.398 5.245 ( 0.000 -1.389 4.272) 4.492 5.271 ( 0.000 -3.073 0.113) 3.075 5.278 ( 0.000 1.398 0.843) 1.633 5.319 ( 0.000 -2.741 0.884) 2.880 5.320 ( 0.000 1.242 -2.082) 2.424 5.336 ( 0.000 0.689 -0.358) 0.776 5.371 ( 0.000 -0.928 -1.000) 1.364 5.382 ( 0.000 -0.910 2.259) 2.436 5.383 ( 0.000 1.968 -2.426) 3.124 5.420 ( 0.000 -1.233 -1.678) 2.082 5.455 ( 0.000 0.314 4.499) 4.510 5.460 ( 0.000 -0.204 1.425) 1.440 5.496 ( 0.000 2.689 -2.731) 3.832 5.547 ( 0.000 -2.630 -3.062) 4.037 5.557 ( 0.000 0.401 4.448) 4.466 5.582 ( 0.000 -2.254 2.972) 3.730 5.659 ( 0.000 0.134 -0.878) 0.889 5.670 ( 0.000 -1.070 -3.079) 3.260 5.700 ( 0.000 1.539 1.260) 1.989 5.710 ( 0.000 0.323 1.911) 1.938 5.724 ( 0.000 0.688 -0.107) 0.696 5.731 ( 0.000 0.302 0.548) 0.625 5.751 ( 0.000 0.456 -0.532) 0.701 5.759 ( 0.000 -0.076 -0.224) 0.236 5.784 ( 0.000 1.122 -1.874) 2.185 5.785 ( 0.000 1.024 -1.706) 1.990 5.931 ( 0.000 3.124 1.911) 3.662 5.939 ( 0.000 1.119 2.889) 3.098 5.951 ( 0.000 1.510 2.027) 2.527 5.970 ( 0.000 -0.657 2.130) 2.229 5.985 ( 0.000 1.420 -2.749) 3.094 5.994 ( 0.000 0.599 -1.679) 1.783 5.997 ( 0.000 0.553 -2.100) 2.172 6.027 ( 0.000 -1.349 -2.178) 2.562 6.085 ( 0.000 1.387 1.624) 2.136 6.110 ( 0.000 -1.274 1.778) 2.187 6.110 ( 0.000 1.524 -0.794) 1.718 6.143 ( 0.000 -1.751 -1.419) 2.254 6.152 ( 0.000 2.140 1.842) 2.824 6.182 ( 0.000 2.394 -0.954) 2.578 6.184 ( 0.000 -0.571 0.530) 0.779 6.197 ( 0.000 0.574 -0.764) 0.955 6.203 ( 0.000 1.488 0.853) 1.715 6.226 ( 0.000 -0.796 -1.346) 1.563 6.234 ( 0.000 -2.267 -0.340) 2.293 6.239 ( 0.000 -1.665 -0.534) 1.748 6.328 ( 0.000 1.579 2.274) 2.768 6.355 ( 0.000 1.396 -0.500) 1.483 6.363 ( 0.000 -2.165 2.661) 3.431 6.388 ( 0.000 -1.795 -0.769) 1.953 6.426 ( 0.000 0.179 3.554) 3.558 6.431 ( 0.000 -0.508 2.414) 2.467 6.499 ( 0.000 0.846 -3.651) 3.747 6.509 ( 0.000 0.093 -3.555) 3.556 6.575 ( 0.000 0.201 1.799) 1.810 6.581 ( 0.000 -0.516 1.313) 1.411 6.614 ( 0.000 -0.191 -1.454) 1.467 6.624 ( 0.000 -0.713 -0.976) 1.209 6.660 ( 0.000 4.609 1.500) 4.847 6.744 ( 0.000 5.797 -3.606) 6.827 6.746 ( 0.000 -4.273 5.032) 6.602 6.860 ( 0.000 -5.791 -4.870) 7.566 7.151 ( 0.000 3.095 4.984) 5.867 7.156 ( 0.000 2.554 2.290) 3.430 7.198 ( 0.000 5.514 -1.242) 5.652 7.246 ( 0.000 0.508 -3.403) 3.441 7.349 ( 0.000 1.438 0.207) 1.453 7.365 ( 0.000 1.346 -0.628) 1.485 7.372 ( 0.000 -1.582 -0.438) 1.641 7.380 ( 0.000 -0.580 -0.996) 1.153 7.420 ( 0.000 -2.309 2.173) 3.171 7.433 ( 0.000 -3.500 1.373) 3.760 7.462 ( 0.000 -1.131 -1.682) 2.027 7.463 ( 0.000 -2.337 -1.257) 2.654 7.592 ( 0.000 1.974 1.403) 2.422 7.616 ( 0.000 0.852 -0.746) 1.133 7.659 ( 0.000 -4.155 0.745) 4.222 7.669 ( 0.000 -6.374 -0.143) 6.376 12.221 ( 0.000 1.641 -0.020) 1.641 12.222 ( 0.000 1.613 -0.064) 1.614 12.254 ( 0.000 -1.876 0.002) 1.876 12.255 ( 0.000 -1.844 -0.072) 1.845 14.026 ( 0.000 5.963 2.437) 6.442 14.068 ( 0.000 5.617 -0.934) 5.694 14.141 ( 0.000 -6.218 3.026) 6.915 14.182 ( 0.000 -6.928 0.540) 6.949 14.605 ( 0.000 4.965 5.689) 7.551 14.710 ( 0.000 -6.589 9.430) 11.504 14.767 ( 0.000 9.884 -8.636) 13.125 14.985 ( 0.000 -13.855 -14.877) 20.329 15.698 ( 0.000 3.848 3.383) 5.123 15.762 ( 0.000 1.166 -2.453) 2.716 15.771 ( 0.000 -2.872 1.381) 3.187 15.792 ( 0.000 -3.239 -0.077) 3.240 16.753 ( 0.000 3.546 8.309) 9.034 16.793 ( 0.000 -0.621 11.060) 11.078 16.937 ( 0.000 4.524 -8.437) 9.573 16.988 ( 0.000 -0.536 -6.658) 6.679 17.182 ( 0.000 6.018 6.147) 8.602 17.256 ( 0.000 -2.536 5.404) 5.969 17.370 ( 0.000 0.238 -5.127) 5.133 17.373 ( 0.000 0.493 -11.675) 11.685 ======================= Grid point 36 (17/18) ======================= q-point: ( 0.20 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 7.384 8.436 5.551) 12.510 0.902 ( 7.945 0.689 3.075) 8.547 0.966 ( 3.100 1.044 -6.273) 7.074 0.987 ( 1.382 -2.877 -2.146) 3.847 1.055 ( 4.534 2.781 4.390) 6.896 1.159 ( 6.516 -5.234 6.911) 10.846 1.172 ( 1.856 5.493 -2.991) 6.524 1.273 ( -0.579 -5.185 -0.395) 5.232 1.399 ( 5.735 5.093 2.533) 8.078 1.437 ( 1.485 2.371 -2.026) 3.454 1.453 ( -0.074 -1.692 -0.519) 1.771 1.472 ( -1.169 0.097 -0.689) 1.360 1.577 ( 0.257 2.360 2.917) 3.761 1.653 ( -2.929 0.921 -1.295) 3.333 1.655 ( -1.376 -5.042 -1.405) 5.412 1.708 ( -2.818 -4.044 -4.048) 6.379 1.827 ( -0.216 2.661 1.270) 2.956 1.840 ( -4.976 2.451 4.847) 7.366 1.880 ( -2.826 3.917 -1.586) 5.084 1.941 ( -3.656 -0.685 -3.325) 4.989 1.956 ( 1.442 4.380 2.151) 5.088 1.984 ( -1.890 1.395 -0.716) 2.455 2.045 ( 2.914 -1.630 1.096) 3.514 2.051 ( 3.789 -2.490 0.321) 4.545 2.115 ( -1.095 1.215 3.239) 3.628 2.135 ( 0.076 -1.257 3.372) 3.599 2.172 ( -3.022 2.164 0.740) 3.790 2.187 ( -0.489 0.845 2.362) 2.556 2.241 ( -0.835 1.437 4.541) 4.836 2.264 ( -1.825 2.603 -0.324) 3.196 2.279 ( -2.026 -1.636 -1.671) 3.094 2.284 ( -0.329 1.811 -2.685) 3.255 2.317 ( -2.151 0.790 -2.280) 3.233 2.357 ( -2.380 -2.240 -4.235) 5.350 2.384 ( 0.602 0.943 -7.552) 7.634 2.400 ( -0.804 -0.469 -6.864) 6.927 2.450 ( 1.786 0.911 2.817) 3.457 2.487 ( 0.338 -0.857 0.909) 1.294 2.518 ( -0.469 2.027 -1.198) 2.401 2.544 ( 1.942 -0.069 -4.181) 4.610 2.596 ( -0.471 2.153 0.402) 2.241 2.610 ( -2.913 1.215 -1.164) 3.364 2.629 ( -1.939 -1.480 0.906) 2.602 2.650 ( -1.251 -2.483 -1.051) 2.972 2.696 ( -0.829 1.768 2.432) 3.119 2.726 ( 0.307 0.163 1.096) 1.150 2.745 ( -0.970 2.209 -0.250) 2.426 2.783 ( -1.903 -0.578 -1.183) 2.314 2.805 ( -1.508 1.565 1.522) 2.653 2.820 ( -2.171 0.895 -0.114) 2.351 2.831 ( -0.890 0.258 0.554) 1.079 2.847 ( -0.881 -0.103 0.768) 1.173 2.870 ( 2.508 1.485 -1.168) 3.140 2.888 ( 0.408 0.077 0.358) 0.548 2.927 ( -4.016 -0.882 0.230) 4.118 2.949 ( -4.993 -2.868 -2.380) 6.230 2.966 ( 0.067 1.566 0.247) 1.587 2.989 ( 0.834 0.534 3.259) 3.406 3.001 ( -0.717 0.410 0.285) 0.874 3.036 ( -0.064 -1.525 -2.965) 3.335 3.050 ( 1.893 -2.236 -2.216) 3.674 3.074 ( 1.263 -4.424 0.225) 4.607 3.084 ( 1.975 -3.021 -2.475) 4.376 3.092 ( 2.226 -4.644 -2.183) 5.594 3.182 ( -0.476 0.577 4.320) 4.384 3.199 ( -0.233 0.004 2.344) 2.355 3.221 ( 2.509 0.008 0.740) 2.616 3.246 ( 2.772 -0.380 0.704) 2.885 3.259 ( 1.959 -2.357 0.412) 3.092 3.265 ( 1.949 -1.676 0.170) 2.576 3.277 ( -2.464 -0.303 -1.949) 3.156 3.290 ( -1.967 -1.100 -1.654) 2.795 3.347 ( -0.558 -0.657 2.392) 2.543 3.359 ( 0.506 0.698 2.141) 2.308 3.361 ( -1.044 -0.405 1.224) 1.659 3.394 ( -1.003 -1.121 -0.138) 1.511 3.413 ( 0.669 0.825 2.161) 2.408 3.440 ( -2.053 -1.601 1.604) 3.058 3.475 ( -1.316 0.212 -0.593) 1.458 3.500 ( 1.175 -1.821 0.151) 2.172 3.563 ( 2.132 -0.157 -0.260) 2.153 3.570 ( 3.236 0.447 -0.117) 3.269 3.588 ( 1.075 -3.232 0.130) 3.408 3.601 ( 1.384 -2.255 -1.312) 2.953 3.702 ( 0.589 3.449 0.255) 3.508 3.709 ( 0.594 2.687 -0.271) 2.766 3.758 ( 0.989 -0.477 -0.013) 1.098 3.759 ( 0.519 -0.177 -0.339) 0.645 3.790 ( 1.669 1.685 4.683) 5.249 3.822 ( 1.200 -1.096 1.856) 2.467 3.836 ( 1.952 -1.971 1.990) 3.414 3.866 ( 2.215 -2.566 0.313) 3.404 3.895 ( 3.657 1.613 1.887) 4.420 3.936 ( 4.414 -1.534 2.106) 5.126 4.019 ( 0.691 2.857 -6.464) 7.101 4.051 ( 2.699 1.213 -5.171) 5.957 4.103 ( 1.948 -0.160 0.631) 2.054 4.112 ( -0.552 -0.241 -0.744) 0.957 4.125 ( 3.037 -1.829 -0.675) 3.609 4.132 ( -2.139 -2.067 -2.310) 3.766 4.251 ( -1.011 1.659 -0.008) 1.943 4.269 ( -2.442 0.769 -1.957) 3.222 4.300 ( -1.264 -1.273 -0.639) 1.905 4.308 ( -1.165 -3.491 -0.731) 3.752 4.342 ( -1.548 2.848 2.714) 4.228 4.363 ( -0.745 2.201 1.754) 2.911 4.424 ( -2.345 -0.610 -0.205) 2.432 4.441 ( 0.599 -1.648 -1.000) 2.018 4.466 ( -2.640 1.417 1.827) 3.509 4.474 ( -1.401 0.274 1.188) 1.858 4.494 ( -2.816 -0.100 2.045) 3.482 4.511 ( -2.303 0.451 1.160) 2.618 4.533 ( 0.033 -1.033 1.521) 1.839 4.538 ( 0.628 -1.308 2.184) 2.622 4.584 ( -1.184 0.509 -1.602) 2.056 4.608 ( -1.254 -1.408 -0.998) 2.133 4.633 ( 0.039 2.038 1.910) 2.793 4.650 ( -2.181 3.804 -1.563) 4.655 4.674 ( -0.890 -1.292 -3.269) 3.626 4.689 ( 0.353 1.526 -0.082) 1.568 4.706 ( -1.169 -0.497 1.019) 1.628 4.730 ( -1.945 -3.064 -1.863) 4.079 4.738 ( -0.750 -0.375 -0.178) 0.857 4.743 ( -1.113 -1.465 -1.656) 2.475 4.824 ( -0.009 1.360 1.055) 1.721 4.841 ( 0.389 -0.095 0.494) 0.636 4.864 ( 1.602 0.575 -1.955) 2.592 4.882 ( 0.922 -0.686 -1.349) 1.772 4.948 ( -0.807 0.482 3.604) 3.725 4.975 ( 1.695 -1.993 1.129) 2.850 5.019 ( -0.075 1.724 -2.918) 3.391 5.033 ( -0.949 -0.081 -3.559) 3.684 5.070 ( -1.275 3.741 1.192) 4.128 5.098 ( -2.476 2.750 -0.098) 3.701 5.110 ( 0.317 0.538 0.151) 0.643 5.126 ( -0.904 0.331 -0.091) 0.967 5.202 ( -1.293 0.707 1.368) 2.010 5.228 ( -0.436 1.940 -0.528) 2.057 5.231 ( -0.257 -1.459 1.458) 2.078 5.278 ( 0.362 -1.875 -0.839) 2.086 5.280 ( -0.490 -0.620 0.771) 1.104 5.311 ( 0.785 -0.870 0.660) 1.345 5.314 ( -0.651 -1.454 1.071) 1.920 5.327 ( 0.534 -2.148 0.716) 2.327 5.354 ( -0.898 1.562 -0.416) 1.849 5.367 ( -1.150 0.254 0.184) 1.192 5.397 ( 0.654 -0.933 -0.838) 1.414 5.408 ( -0.273 -1.362 -1.380) 1.958 5.482 ( 2.461 0.094 2.259) 3.342 5.485 ( 1.313 -0.182 2.445) 2.781 5.538 ( 2.593 1.163 -1.834) 3.382 5.560 ( -0.140 -0.684 -2.988) 3.069 5.600 ( 3.964 1.043 1.014) 4.222 5.624 ( 3.018 -1.028 1.988) 3.757 5.666 ( 1.556 0.869 -3.232) 3.691 5.682 ( 0.566 -1.461 -1.745) 2.345 5.711 ( 2.667 1.238 2.949) 4.164 5.730 ( 1.993 -0.097 1.823) 2.703 5.742 ( -0.417 0.234 0.333) 0.583 5.755 ( -0.079 0.440 -0.649) 0.788 5.768 ( 1.166 0.107 0.164) 1.182 5.777 ( 0.617 0.317 0.006) 0.694 5.794 ( 2.209 0.113 -1.272) 2.551 5.800 ( 2.512 -0.060 -1.284) 2.821 5.920 ( -1.213 3.250 2.131) 4.071 5.934 ( 0.187 1.098 1.861) 2.169 5.946 ( -1.124 0.278 2.024) 2.332 5.957 ( -0.049 0.812 1.540) 1.742 5.990 ( 0.133 0.446 -1.457) 1.530 5.992 ( 0.178 0.208 -2.240) 2.257 6.001 ( -0.005 -0.480 -2.066) 2.122 6.014 ( -0.764 -0.306 -2.067) 2.225 6.107 ( 1.183 1.139 1.419) 2.170 6.122 ( 0.961 0.736 1.058) 1.608 6.131 ( 1.234 0.591 0.044) 1.369 6.153 ( 0.599 -0.030 -0.303) 0.672 6.168 ( 0.929 0.225 0.519) 1.087 6.174 ( -0.814 -0.214 0.886) 1.222 6.179 ( 0.693 1.572 -0.671) 1.844 6.196 ( 0.715 0.859 -1.062) 1.542 6.227 ( 0.855 -0.633 0.249) 1.093 6.230 ( 0.778 0.220 0.108) 0.816 6.237 ( 0.452 -0.773 -0.673) 1.120 6.257 ( 1.446 -1.237 -1.370) 2.345 6.345 ( 1.673 1.159 1.935) 2.808 6.355 ( 0.695 0.743 1.404) 1.734 6.373 ( 0.076 -0.867 2.016) 2.196 6.392 ( 0.443 -1.510 0.167) 1.582 6.418 ( -0.361 0.487 1.745) 1.847 6.429 ( -0.204 -0.817 1.587) 1.796 6.483 ( -1.519 1.033 -3.404) 3.868 6.499 ( -0.971 -0.560 -3.827) 3.988 6.566 ( -0.664 2.043 1.604) 2.680 6.584 ( 0.238 -0.534 1.295) 1.421 6.601 ( -0.898 1.024 -1.167) 1.794 6.612 ( -1.205 0.016 0.208) 1.223 6.701 ( 3.317 0.814 -0.295) 3.428 6.741 ( -0.212 -0.303 2.167) 2.198 6.752 ( 0.595 0.644 -0.257) 0.913 6.855 ( -0.532 -5.838 -4.826) 7.593 7.153 ( 0.369 3.511 3.773) 5.168 7.164 ( 0.712 2.191 1.648) 2.833 7.193 ( -0.462 5.562 -0.935) 5.659 7.243 ( -0.568 0.631 -3.446) 3.549 7.353 ( 0.411 1.057 0.483) 1.233 7.369 ( 0.478 0.818 -0.508) 1.075 7.377 ( 0.383 -1.349 -0.479) 1.481 7.383 ( 0.230 -0.727 -0.795) 1.102 7.427 ( 0.846 -1.797 1.695) 2.611 7.436 ( 0.386 -2.683 1.237) 2.979 7.455 ( -0.222 -0.939 -0.430) 1.056 7.469 ( 0.295 -2.515 -1.696) 3.048 7.568 ( -2.238 1.132 1.300) 2.825 7.590 ( -2.427 -0.185 -0.631) 2.514 7.621 ( -3.531 -3.700 0.956) 5.203 7.635 ( -3.225 -6.032 -0.235) 6.844 12.230 ( 0.854 1.470 0.002) 1.700 12.231 ( 0.892 1.509 -0.082) 1.755 12.258 ( 0.334 -1.540 0.068) 1.577 12.260 ( 0.378 -1.533 -0.101) 1.583 14.068 ( 3.561 3.096 0.655) 4.764 14.090 ( 2.026 4.000 -0.673) 4.534 14.149 ( 0.547 -4.938 1.985) 5.350 14.187 ( 0.243 -6.338 -0.391) 6.354 14.644 ( 3.880 3.784 4.820) 7.253 14.727 ( 1.578 -5.317 8.022) 9.752 14.766 ( -0.007 8.010 -5.912) 9.956 14.943 ( -4.027 -11.034 -10.927) 16.043 15.703 ( 0.575 3.358 3.027) 4.558 15.760 ( 0.061 -1.199 -1.132) 1.650 15.770 ( -0.565 -0.386 -0.010) 0.685 15.790 ( -0.082 -3.755 -1.072) 3.906 16.747 ( 0.037 4.748 7.102) 8.543 16.797 ( 0.236 -0.045 9.558) 9.561 16.907 ( -2.877 5.647 -7.081) 9.503 16.984 ( -1.023 -2.225 -6.918) 7.338 17.145 ( -2.875 5.463 3.477) 7.085 17.219 ( -3.450 -2.701 4.175) 6.052 17.244 ( -10.298 5.590 -5.938) 13.136 17.305 ( -5.884 -1.833 -3.683) 7.180 ======================= Grid point 37 (18/18) ======================= q-point: ( 0.40 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 8.908 4.479 0.066) 9.971 1.008 ( 4.709 0.713 -2.159) 5.229 1.036 ( 2.559 -1.338 0.539) 2.937 1.053 ( 2.251 -3.030 -1.100) 3.931 1.167 ( 5.832 5.960 3.060) 8.882 1.204 ( -0.147 3.842 -0.327) 3.859 1.231 ( -0.398 -1.840 0.912) 2.092 1.254 ( -1.777 -1.682 -0.377) 2.476 1.384 ( -1.066 2.219 0.013) 2.462 1.424 ( 0.936 0.770 -0.923) 1.523 1.457 ( -2.295 1.469 -1.468) 3.095 1.507 ( -4.845 -1.217 -5.522) 7.446 1.612 ( 5.664 0.320 1.763) 5.940 1.634 ( 2.310 0.777 -0.936) 2.611 1.658 ( 4.535 -2.396 1.450) 5.330 1.678 ( 1.118 -4.913 -1.554) 5.273 1.729 ( -3.895 -0.016 1.282) 4.100 1.773 ( -5.754 -3.042 -0.022) 6.509 1.785 ( -9.072 -0.540 -3.656) 9.796 1.798 ( -7.117 -1.771 -1.372) 7.461 2.012 ( 6.962 7.940 5.359) 11.842 2.032 ( 3.846 6.826 1.698) 8.017 2.080 ( 0.116 2.916 2.346) 3.744 2.118 ( 1.912 0.189 3.183) 3.718 2.132 ( -1.744 2.954 1.198) 3.634 2.148 ( 2.544 -0.552 0.573) 2.665 2.161 ( 1.445 -1.810 1.493) 2.756 2.187 ( -2.669 0.956 2.163) 3.566 2.210 ( 2.990 1.845 0.506) 3.549 2.231 ( -1.523 -0.564 1.505) 2.214 2.252 ( -0.366 2.910 -0.199) 2.940 2.284 ( -2.212 1.302 -1.680) 3.068 2.299 ( 1.225 -1.641 1.594) 2.595 2.312 ( -0.129 -0.142 -0.525) 0.559 2.352 ( -3.085 -1.576 -1.340) 3.714 2.372 ( -3.034 -2.797 -2.036) 4.602 2.484 ( -0.130 2.724 0.181) 2.733 2.503 ( 1.652 1.827 -0.999) 2.658 2.522 ( -0.805 3.609 -1.761) 4.096 2.561 ( 0.086 -0.531 -0.310) 0.621 2.571 ( -0.492 3.311 0.680) 3.416 2.586 ( -0.694 0.343 -1.357) 1.563 2.609 ( 1.254 -0.537 -2.316) 2.688 2.622 ( -1.082 -1.495 -1.639) 2.469 2.694 ( 1.328 0.970 0.874) 1.862 2.698 ( -0.458 2.179 1.299) 2.578 2.736 ( -0.509 -0.957 0.013) 1.084 2.741 ( -2.121 0.172 -1.590) 2.656 2.766 ( -2.524 2.459 -0.400) 3.547 2.769 ( -3.824 2.345 -2.109) 4.956 2.785 ( -2.849 0.318 -0.178) 2.872 2.813 ( -2.905 -1.527 -1.065) 3.450 2.864 ( 2.278 -1.194 2.766) 3.777 2.894 ( 0.075 -3.918 1.803) 4.314 2.917 ( 0.870 -4.021 -0.116) 4.115 2.941 ( -2.541 -3.811 0.382) 4.597 2.951 ( 3.098 1.807 0.843) 3.684 2.978 ( 0.596 0.344 2.126) 2.235 3.020 ( -2.075 -0.164 -0.774) 2.221 3.023 ( -0.801 0.163 -0.760) 1.116 3.082 ( 2.707 0.398 -0.803) 2.851 3.113 ( 2.948 -0.773 -2.487) 3.934 3.128 ( 2.136 -3.667 -1.649) 4.553 3.152 ( -0.259 -4.035 -2.100) 4.556 3.183 ( 1.476 0.178 2.881) 3.242 3.204 ( 2.734 -0.706 1.119) 3.037 3.236 ( -1.645 0.373 -1.973) 2.596 3.242 ( -0.488 -0.758 -1.269) 1.557 3.259 ( 0.486 0.915 1.717) 2.005 3.276 ( 0.263 1.589 -0.553) 1.703 3.306 ( -0.187 -2.826 -0.139) 2.836 3.320 ( -2.158 0.143 0.973) 2.372 3.332 ( 1.328 -1.485 -0.363) 2.025 3.341 ( 0.398 -0.629 -1.063) 1.298 3.361 ( -2.120 -0.019 0.063) 2.121 3.366 ( -0.559 -1.645 -0.421) 1.787 3.399 ( 1.308 -2.622 1.445) 3.267 3.415 ( -0.094 -1.934 0.397) 1.977 3.439 ( -2.155 -4.339 0.550) 4.876 3.452 ( -2.847 -4.493 -0.646) 5.358 3.607 ( 2.311 1.775 1.263) 3.177 3.619 ( 1.686 0.394 1.248) 2.134 3.634 ( 2.040 -0.842 -0.167) 2.213 3.649 ( 1.779 -2.164 -0.689) 2.884 3.702 ( -0.533 2.608 -0.039) 2.662 3.704 ( -0.796 2.256 0.082) 2.393 3.743 ( -1.942 0.802 -2.566) 3.316 3.748 ( -2.013 -0.230 -2.111) 2.926 3.848 ( 3.967 0.837 3.883) 5.614 3.867 ( 2.624 0.207 3.614) 4.471 3.896 ( 3.117 -1.353 1.357) 3.659 3.912 ( 1.844 -2.359 0.383) 3.019 3.969 ( 1.809 2.025 -0.625) 2.786 3.997 ( 0.310 -1.247 -1.831) 2.237 4.005 ( -0.422 1.676 -2.868) 3.349 4.025 ( -3.233 -0.967 -3.840) 5.112 4.139 ( 3.701 2.953 2.204) 5.222 4.155 ( 1.601 1.817 2.110) 3.212 4.170 ( 5.008 1.501 0.960) 5.316 4.205 ( 3.859 -2.439 0.257) 4.572 4.218 ( -1.002 2.404 -0.149) 2.609 4.240 ( -1.211 0.732 -1.241) 1.882 4.272 ( -1.647 -0.139 0.266) 1.674 4.302 ( -1.393 -3.536 -2.420) 4.505 4.328 ( 0.893 -0.162 0.985) 1.339 4.354 ( -0.600 1.560 0.231) 1.688 4.369 ( -1.269 -2.223 1.794) 3.126 4.391 ( -3.595 -1.766 0.309) 4.017 4.419 ( -1.761 2.849 1.171) 3.548 4.437 ( -1.001 1.443 -0.622) 1.863 4.452 ( -3.500 -0.967 0.245) 3.639 4.458 ( -2.592 -0.204 -0.492) 2.646 4.522 ( -0.306 0.783 3.050) 3.164 4.553 ( -2.984 2.845 -0.583) 4.164 4.571 ( -0.360 -0.171 -0.734) 0.835 4.574 ( 0.684 -0.080 -1.951) 2.069 4.611 ( 1.586 -1.172 1.483) 2.467 4.635 ( -0.067 -1.615 2.850) 3.276 4.648 ( -0.792 -2.550 0.543) 2.724 4.675 ( -2.290 -3.971 -0.791) 4.652 4.714 ( 1.645 0.382 -0.292) 1.714 4.731 ( 1.585 -0.124 0.092) 1.592 4.740 ( 1.461 -1.251 0.008) 1.923 4.752 ( 1.702 -1.319 -1.788) 2.799 4.804 ( -2.175 2.238 2.055) 3.736 4.828 ( -3.018 1.135 1.287) 3.472 4.850 ( -1.796 -1.191 -1.584) 2.674 4.859 ( -2.033 -2.059 0.013) 2.894 4.970 ( 2.486 2.680 0.668) 3.716 4.984 ( 0.233 2.209 -0.607) 2.303 5.007 ( -1.556 1.361 -0.374) 2.101 5.013 ( -1.639 0.735 -0.626) 1.903 5.068 ( 1.990 1.475 -0.024) 2.477 5.075 ( 0.226 2.649 -0.366) 2.683 5.095 ( -1.689 -0.253 0.427) 1.761 5.104 ( -0.990 0.796 -0.440) 1.344 5.218 ( 1.993 1.521 -0.112) 2.510 5.231 ( 1.005 2.486 -1.170) 2.926 5.241 ( 0.275 -0.316 0.730) 0.842 5.265 ( -1.833 -0.729 -1.028) 2.225 5.292 ( 1.243 -1.031 -0.612) 1.727 5.304 ( 0.124 -2.539 -0.436) 2.579 5.309 ( -0.907 -2.195 -1.013) 2.582 5.325 ( -0.881 -2.519 -1.222) 2.935 5.361 ( 1.708 1.504 1.394) 2.669 5.375 ( 1.409 0.014 0.687) 1.567 5.389 ( -0.877 0.125 0.331) 0.946 5.402 ( -0.772 -1.089 -0.372) 1.386 5.519 ( 2.273 0.960 1.123) 2.710 5.532 ( 1.883 0.080 0.490) 1.947 5.555 ( 0.213 0.394 -1.446) 1.514 5.568 ( -0.820 -0.745 -2.002) 2.288 5.651 ( 1.817 1.904 1.866) 3.226 5.680 ( -0.256 2.290 1.522) 2.761 5.680 ( 1.964 -0.051 1.561) 2.510 5.702 ( 1.574 -0.442 -0.686) 1.773 5.721 ( 0.001 0.360 -0.385) 0.527 5.733 ( -1.335 0.665 -0.207) 1.506 5.738 ( -1.141 -1.097 1.181) 1.975 5.761 ( -1.736 -0.819 -0.551) 1.997 5.794 ( 2.699 -0.097 2.252) 3.516 5.806 ( 3.798 -1.333 0.571) 4.065 5.829 ( 0.304 0.094 -0.235) 0.396 5.846 ( 0.549 -1.553 -1.472) 2.209 5.909 ( 0.694 3.104 -0.207) 3.188 5.920 ( -0.098 1.924 0.199) 1.937 5.937 ( -0.935 1.718 -0.746) 2.094 5.961 ( -1.487 -0.415 -1.161) 1.932 5.987 ( 0.893 0.568 0.118) 1.065 5.996 ( 0.413 -0.402 -0.554) 0.799 6.008 ( 0.381 -0.701 -1.091) 1.352 6.011 ( 0.302 -1.005 -0.993) 1.445 6.111 ( 0.016 1.496 1.611) 2.199 6.125 ( -0.684 1.124 0.769) 1.524 6.134 ( -0.586 -0.316 0.205) 0.696 6.140 ( -1.533 -0.021 -0.024) 1.533 6.188 ( 2.351 0.749 1.737) 3.017 6.198 ( 1.868 0.022 0.745) 2.011 6.203 ( 1.424 1.425 0.533) 2.084 6.227 ( 0.757 0.947 -0.635) 1.368 6.230 ( 0.224 -0.506 -0.495) 0.743 6.235 ( -0.342 0.129 0.593) 0.697 6.247 ( 0.247 0.468 -1.170) 1.284 6.269 ( -0.677 -1.234 -1.554) 2.097 6.366 ( 0.568 1.197 2.482) 2.814 6.378 ( 0.478 1.147 1.420) 1.887 6.387 ( 1.436 0.140 1.416) 2.021 6.393 ( 0.184 -0.305 1.939) 1.971 6.422 ( -0.047 0.683 -0.387) 0.786 6.427 ( 0.451 0.754 -2.229) 2.397 6.451 ( -0.988 0.325 -2.550) 2.754 6.473 ( -1.780 -1.319 -3.568) 4.200 6.564 ( 0.579 2.072 1.782) 2.793 6.580 ( -0.666 0.421 1.481) 1.678 6.588 ( -0.552 0.621 0.397) 0.921 6.592 ( -0.416 0.439 0.076) 0.609 6.739 ( 0.186 1.691 1.560) 2.308 6.741 ( 0.276 0.409 2.216) 2.271 6.787 ( 2.968 -4.978 -3.254) 6.647 6.835 ( -1.746 -6.000 -4.461) 7.678 7.165 ( 0.836 4.183 1.932) 4.683 7.181 ( -0.667 5.206 0.019) 5.248 7.185 ( 1.504 1.926 -0.768) 2.561 7.220 ( -1.744 1.321 -2.734) 3.502 7.366 ( 0.918 0.197 0.597) 1.113 7.380 ( 0.417 0.085 -0.591) 0.729 7.382 ( -0.416 -0.445 -0.188) 0.638 7.383 ( 0.207 -0.884 -0.461) 1.019 7.450 ( 1.061 -0.474 1.128) 1.620 7.455 ( 1.886 -1.141 0.949) 2.400 7.459 ( 0.471 -0.308 0.906) 1.066 7.475 ( 0.245 -1.932 -1.031) 2.203 7.525 ( -1.538 -1.325 0.977) 2.253 7.541 ( -2.497 -3.056 0.628) 3.996 7.549 ( -2.537 -3.382 -0.114) 4.229 7.566 ( -3.205 -5.528 -0.563) 6.414 12.249 ( 0.959 0.753 0.038) 1.220 12.250 ( 0.895 0.752 -0.043) 1.170 12.261 ( -0.157 -0.512 0.053) 0.538 12.262 ( -0.266 -0.486 -0.051) 0.557 14.127 ( 1.993 0.570 -0.299) 2.095 14.137 ( 2.567 -0.860 -1.442) 3.068 14.152 ( -0.321 -2.445 0.017) 2.466 14.179 ( -1.335 -4.335 -1.896) 4.916 14.735 ( 4.675 1.046 2.940) 5.621 14.759 ( 1.449 -1.293 3.623) 4.111 14.769 ( 0.528 2.432 -0.221) 2.498 14.849 ( -5.359 -5.194 -3.600) 8.286 15.721 ( 1.202 2.236 2.118) 3.306 15.747 ( -1.380 0.827 1.155) 1.980 15.771 ( 0.761 -2.760 -2.237) 3.633 15.785 ( -0.522 -3.635 -2.323) 4.345 16.778 ( 3.464 5.666 3.560) 7.535 16.807 ( 1.284 3.039 4.204) 5.344 16.843 ( -3.264 6.417 -2.156) 7.515 16.899 ( -7.325 1.647 -3.630) 8.339 17.118 ( 0.956 1.619 0.188) 1.890 17.124 ( -0.961 3.119 -0.252) 3.273 17.150 ( -3.086 -1.645 1.646) 3.865 17.188 ( -5.386 -2.804 -1.634) 6.288 =================== 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 3/18000 10.0 82.961 42.485 92.227 0.000 0.000 0.000 3/18000 20.0 22.668 9.533 21.069 0.000 0.000 0.000 3/18000 30.0 10.022 4.451 8.787 0.000 0.000 0.000 3/18000 40.0 5.758 2.717 4.947 0.000 0.000 0.000 3/18000 50.0 3.838 1.901 3.277 0.000 0.000 0.000 3/18000 60.0 2.815 1.446 2.398 0.000 0.000 0.000 3/18000 70.0 2.204 1.163 1.876 0.000 0.000 0.000 3/18000 80.0 1.806 0.973 1.537 0.000 0.000 0.000 3/18000 90.0 1.530 0.837 1.301 0.000 0.000 0.000 3/18000 100.0 1.329 0.737 1.130 0.000 0.000 0.000 3/18000 110.0 1.176 0.659 1.000 0.000 0.000 0.000 3/18000 120.0 1.057 0.598 0.899 0.000 0.000 0.000 3/18000 130.0 0.960 0.548 0.817 0.000 0.000 0.000 3/18000 140.0 0.881 0.507 0.750 0.000 0.000 0.000 3/18000 150.0 0.815 0.472 0.694 0.000 0.000 0.000 3/18000 160.0 0.759 0.442 0.646 0.000 0.000 0.000 3/18000 170.0 0.711 0.416 0.605 0.000 0.000 0.000 3/18000 180.0 0.669 0.393 0.569 0.000 0.000 0.000 3/18000 190.0 0.632 0.373 0.538 0.000 0.000 0.000 3/18000 200.0 0.599 0.355 0.510 0.000 0.000 0.000 3/18000 210.0 0.569 0.339 0.485 0.000 0.000 0.000 3/18000 220.0 0.543 0.324 0.462 0.000 0.000 0.000 3/18000 230.0 0.519 0.311 0.442 0.000 0.000 0.000 3/18000 240.0 0.497 0.299 0.423 0.000 0.000 0.000 3/18000 250.0 0.477 0.287 0.406 0.000 0.000 0.000 3/18000 260.0 0.459 0.277 0.391 0.000 0.000 0.000 3/18000 270.0 0.442 0.267 0.376 0.000 0.000 0.000 3/18000 280.0 0.426 0.258 0.363 0.000 0.000 0.000 3/18000 290.0 0.411 0.250 0.351 0.000 0.000 0.000 3/18000 300.0 0.398 0.242 0.339 0.000 0.000 0.000 3/18000 310.0 0.385 0.235 0.328 0.000 0.000 0.000 3/18000 320.0 0.373 0.228 0.318 0.000 0.000 0.000 3/18000 330.0 0.362 0.221 0.309 0.000 0.000 0.000 3/18000 340.0 0.351 0.215 0.300 0.000 0.000 0.000 3/18000 350.0 0.341 0.209 0.291 0.000 0.000 0.000 3/18000 360.0 0.332 0.204 0.283 0.000 0.000 0.000 3/18000 370.0 0.323 0.199 0.276 0.000 0.000 0.000 3/18000 380.0 0.315 0.194 0.269 0.000 0.000 0.000 3/18000 390.0 0.307 0.189 0.262 0.000 0.000 0.000 3/18000 400.0 0.299 0.184 0.255 0.000 0.000 0.000 3/18000 410.0 0.292 0.180 0.249 0.000 0.000 0.000 3/18000 420.0 0.285 0.176 0.243 0.000 0.000 0.000 3/18000 430.0 0.279 0.172 0.238 0.000 0.000 0.000 3/18000 440.0 0.272 0.168 0.232 0.000 0.000 0.000 3/18000 450.0 0.267 0.165 0.227 0.000 0.000 0.000 3/18000 460.0 0.261 0.161 0.222 0.000 0.000 0.000 3/18000 470.0 0.255 0.158 0.218 0.000 0.000 0.000 3/18000 480.0 0.250 0.155 0.213 0.000 0.000 0.000 3/18000 490.0 0.245 0.152 0.209 0.000 0.000 0.000 3/18000 500.0 0.240 0.149 0.205 0.000 0.000 0.000 3/18000 510.0 0.236 0.146 0.201 0.000 0.000 0.000 3/18000 520.0 0.231 0.143 0.197 0.000 0.000 0.000 3/18000 530.0 0.227 0.141 0.193 0.000 0.000 0.000 3/18000 540.0 0.223 0.138 0.190 0.000 0.000 0.000 3/18000 550.0 0.219 0.136 0.187 0.000 0.000 0.000 3/18000 560.0 0.215 0.134 0.183 0.000 0.000 0.000 3/18000 570.0 0.211 0.131 0.180 0.000 0.000 0.000 3/18000 580.0 0.207 0.129 0.177 0.000 0.000 0.000 3/18000 590.0 0.204 0.127 0.174 0.000 0.000 0.000 3/18000 600.0 0.201 0.125 0.171 0.000 0.000 0.000 3/18000 610.0 0.197 0.123 0.168 0.000 0.000 0.000 3/18000 620.0 0.194 0.121 0.166 0.000 0.000 0.000 3/18000 630.0 0.191 0.119 0.163 0.000 0.000 0.000 3/18000 640.0 0.188 0.117 0.161 0.000 0.000 0.000 3/18000 650.0 0.185 0.116 0.158 0.000 0.000 0.000 3/18000 660.0 0.183 0.114 0.156 0.000 0.000 0.000 3/18000 670.0 0.180 0.112 0.153 0.000 0.000 0.000 3/18000 680.0 0.177 0.111 0.151 0.000 0.000 0.000 3/18000 690.0 0.175 0.109 0.149 0.000 0.000 0.000 3/18000 700.0 0.172 0.107 0.147 0.000 0.000 0.000 3/18000 710.0 0.170 0.106 0.145 0.000 0.000 0.000 3/18000 720.0 0.167 0.105 0.143 0.000 0.000 0.000 3/18000 730.0 0.165 0.103 0.141 0.000 0.000 0.000 3/18000 740.0 0.163 0.102 0.139 0.000 0.000 0.000 3/18000 750.0 0.161 0.100 0.137 0.000 0.000 0.000 3/18000 760.0 0.159 0.099 0.135 0.000 0.000 0.000 3/18000 770.0 0.157 0.098 0.134 0.000 0.000 0.000 3/18000 780.0 0.155 0.097 0.132 0.000 0.000 0.000 3/18000 790.0 0.153 0.095 0.130 0.000 0.000 0.000 3/18000 800.0 0.151 0.094 0.129 0.000 0.000 0.000 3/18000 810.0 0.149 0.093 0.127 0.000 0.000 0.000 3/18000 820.0 0.147 0.092 0.126 0.000 0.000 0.000 3/18000 830.0 0.145 0.091 0.124 0.000 0.000 0.000 3/18000 840.0 0.144 0.090 0.123 0.000 0.000 0.000 3/18000 850.0 0.142 0.089 0.121 0.000 0.000 0.000 3/18000 860.0 0.140 0.088 0.120 0.000 0.000 0.000 3/18000 870.0 0.139 0.087 0.118 0.000 0.000 0.000 3/18000 880.0 0.137 0.086 0.117 0.000 0.000 0.000 3/18000 890.0 0.136 0.085 0.116 0.000 0.000 0.000 3/18000 900.0 0.134 0.084 0.115 0.000 0.000 0.000 3/18000 910.0 0.133 0.083 0.113 0.000 0.000 0.000 3/18000 920.0 0.131 0.082 0.112 0.000 0.000 0.000 3/18000 930.0 0.130 0.081 0.111 0.000 0.000 0.000 3/18000 940.0 0.129 0.080 0.110 0.000 0.000 0.000 3/18000 950.0 0.127 0.080 0.109 0.000 0.000 0.000 3/18000 960.0 0.126 0.079 0.107 0.000 0.000 0.000 3/18000 970.0 0.125 0.078 0.106 0.000 0.000 0.000 3/18000 980.0 0.123 0.077 0.105 0.000 0.000 0.000 3/18000 990.0 0.122 0.076 0.104 0.000 0.000 0.000 3/18000 1000.0 0.121 0.076 0.103 0.000 0.000 0.000 3/18000 Thermal conductivity related properties were written into "kappa-m553.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:58:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|