----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:03:48]------------------------- 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: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.891063390072153 0.000000000000000 0.000000000000000 b 0.000000000000000 16.087519010000001 0.000000000000000 c -6.977257635367944 0.000000000000000 11.141274179681506 Atomic positions (fractional): *1 C 0.12694184303980 0.58921895070139 0.61819930278185 12.011 2 C 0.87305815696020 0.08921895070139 0.88180069721815 12.011 3 C 0.87305815696020 0.41078104929861 0.38180069721815 12.011 4 C 0.12694184303980 0.91078104929861 0.11819930278185 12.011 *5 C 0.92735958550257 0.02932607922174 0.83046054017335 12.011 6 C 0.07264041449743 0.52932607922174 0.66953945982665 12.011 7 C 0.07264041449743 0.97067392077826 0.16953945982665 12.011 8 C 0.92735958550257 0.47067392077826 0.33046054017335 12.011 *9 Br 0.30486449890314 0.68252768678691 0.94010344876166 79.904 10 Br 0.69513550109686 0.18252768678691 0.55989655123834 79.904 11 Br 0.69513550109686 0.31747231321309 0.05989655123834 79.904 12 Br 0.30486449890314 0.81747231321309 0.44010344876166 79.904 *13 Br 0.91060662754723 0.56675365455344 0.84720336841204 79.904 14 Br 0.08939337245277 0.06675365455344 0.65279663158796 79.904 15 Br 0.08939337245277 0.43324634544656 0.15279663158796 79.904 16 Br 0.91060662754723 0.93324634544656 0.34720336841204 79.904 *17 Br 0.46995879261429 0.43790920465903 0.73759791607366 79.904 18 Br 0.53004120738572 0.93790920465903 0.76240208392634 79.904 19 Br 0.53004120738572 0.56209079534097 0.26240208392634 79.904 20 Br 0.46995879261429 0.06209079534097 0.23759791607366 79.904 *21 Br 0.71437115188552 0.67210316445283 0.53029935560527 79.904 22 Br 0.28562884811448 0.17210316445283 0.96970064439473 79.904 23 Br 0.28562884811448 0.32789683554718 0.46970064439473 79.904 24 Br 0.71437115188552 0.82789683554717 0.03029935560527 79.904 *25 Br 0.09320343158549 0.69197113251750 0.13860092150475 79.904 26 Br 0.90679656841451 0.19197113251750 0.36139907849525 79.904 27 Br 0.90679656841451 0.30802886748250 0.86139907849525 79.904 28 Br 0.09320343158549 0.80802886748250 0.63860092150475 79.904 *29 Br 0.91505816078927 0.79842588665945 0.82636633607490 79.904 30 Br 0.08494183921073 0.29842588665945 0.67363366392510 79.904 31 Br 0.08494183921073 0.20157411334055 0.17363366392510 79.904 32 Br 0.91505816078927 0.70157411334055 0.32636633607490 79.904 *33 Br 0.50475936183666 0.81737123618950 0.25450610994069 79.904 34 Br 0.49524063816334 0.31737123618949 0.24549389005931 79.904 35 Br 0.49524063816334 0.18262876381050 0.74549389005931 79.904 36 Br 0.50475936183666 0.68262876381050 0.75450610994069 79.904 *37 Br 0.67843841325548 0.94121799350585 0.53957907020147 79.904 38 Br 0.32156158674452 0.44121799350585 0.96042092979853 79.904 39 Br 0.32156158674452 0.05878200649415 0.46042092979853 79.904 40 Br 0.67843841325548 0.55878200649415 0.03957907020147 79.904 *41 Br 0.30027924386529 0.92968155984682 0.94186085669629 79.904 42 Br 0.69972075613471 0.42968155984682 0.55813914330371 79.904 43 Br 0.69972075613471 0.07031844015318 0.05813914330372 79.904 44 Br 0.30027924386529 0.57031844015318 0.44186085669628 79.904 *45 Er 0.78817838478575 0.18785811123867 0.94645146464528 167.259 46 Er 0.21182161521425 0.68785811123867 0.55354853535472 167.259 47 Er 0.21182161521425 0.81214188876133 0.05354853535472 167.259 48 Er 0.78817838478575 0.31214188876133 0.44645146464528 167.259 *49 Er 0.00864640195651 0.05749616246329 0.26379118971067 167.259 50 Er 0.99135359804349 0.55749616246329 0.23620881028933 167.259 51 Er 0.99135359804349 0.94250383753671 0.73620881028933 167.259 52 Er 0.00864640195651 0.44250383753671 0.76379118971067 167.259 *53 Er 0.35799710435611 0.55882585593109 0.81242253547165 167.259 54 Er 0.64200289564389 0.05882585593109 0.68757746452835 167.259 55 Er 0.64200289564389 0.44117414406891 0.18757746452835 167.259 56 Er 0.35799710435611 0.94117414406891 0.31242253547165 167.259 *57 Er 0.83739678463905 0.53883558377632 0.46550941578318 167.259 58 Er 0.16260321536095 0.03883558377632 0.03449058421682 167.259 59 Er 0.16260321536095 0.46116441622368 0.53449058421682 167.259 60 Er 0.83739678463905 0.96116441622368 0.96550941578318 167.259 *61 Er 0.01173008988802 0.66156155017923 0.72095287895221 167.259 62 Er 0.98826991011198 0.16156155017923 0.77904712104779 167.259 63 Er 0.98826991011198 0.33843844982077 0.27904712104779 167.259 64 Er 0.01173008988802 0.83843844982077 0.22095287895221 167.259 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.891063390072153 0.000000000000000 0.000000000000000 b 0.000000000000000 16.087519010000001 0.000000000000000 c -6.977257635367944 0.000000000000000 11.141274179681506 Atomic positions (fractional): *1 C 0.12694184303980 0.58921895070139 0.61819930278185 12.011 > 1 2 C 0.87305815696020 0.08921895070139 0.88180069721815 12.011 > 2 3 C 0.87305815696020 0.41078104929861 0.38180069721815 12.011 > 3 4 C 0.12694184303980 0.91078104929861 0.11819930278185 12.011 > 4 *5 C 0.92735958550257 0.02932607922174 0.83046054017335 12.011 > 5 6 C 0.07264041449743 0.52932607922174 0.66953945982665 12.011 > 6 7 C 0.07264041449743 0.97067392077826 0.16953945982665 12.011 > 7 8 C 0.92735958550257 0.47067392077826 0.33046054017335 12.011 > 8 *9 Br 0.30486449890314 0.68252768678691 0.94010344876166 79.904 > 9 10 Br 0.69513550109686 0.18252768678691 0.55989655123834 79.904 > 10 11 Br 0.69513550109686 0.31747231321309 0.05989655123834 79.904 > 11 12 Br 0.30486449890314 0.81747231321309 0.44010344876166 79.904 > 12 *13 Br 0.91060662754723 0.56675365455344 0.84720336841204 79.904 > 13 14 Br 0.08939337245277 0.06675365455344 0.65279663158796 79.904 > 14 15 Br 0.08939337245277 0.43324634544656 0.15279663158796 79.904 > 15 16 Br 0.91060662754723 0.93324634544656 0.34720336841204 79.904 > 16 *17 Br 0.46995879261429 0.43790920465903 0.73759791607366 79.904 > 17 18 Br 0.53004120738572 0.93790920465903 0.76240208392634 79.904 > 18 19 Br 0.53004120738572 0.56209079534097 0.26240208392634 79.904 > 19 20 Br 0.46995879261429 0.06209079534097 0.23759791607366 79.904 > 20 *21 Br 0.71437115188552 0.67210316445283 0.53029935560527 79.904 > 21 22 Br 0.28562884811448 0.17210316445283 0.96970064439473 79.904 > 22 23 Br 0.28562884811448 0.32789683554718 0.46970064439473 79.904 > 23 24 Br 0.71437115188552 0.82789683554717 0.03029935560527 79.904 > 24 *25 Br 0.09320343158549 0.69197113251750 0.13860092150475 79.904 > 25 26 Br 0.90679656841451 0.19197113251750 0.36139907849525 79.904 > 26 27 Br 0.90679656841451 0.30802886748250 0.86139907849525 79.904 > 27 28 Br 0.09320343158549 0.80802886748250 0.63860092150475 79.904 > 28 *29 Br 0.91505816078927 0.79842588665945 0.82636633607490 79.904 > 29 30 Br 0.08494183921073 0.29842588665945 0.67363366392510 79.904 > 30 31 Br 0.08494183921073 0.20157411334055 0.17363366392510 79.904 > 31 32 Br 0.91505816078927 0.70157411334055 0.32636633607490 79.904 > 32 *33 Br 0.50475936183666 0.81737123618950 0.25450610994069 79.904 > 33 34 Br 0.49524063816334 0.31737123618949 0.24549389005931 79.904 > 34 35 Br 0.49524063816334 0.18262876381050 0.74549389005931 79.904 > 35 36 Br 0.50475936183666 0.68262876381050 0.75450610994069 79.904 > 36 *37 Br 0.67843841325548 0.94121799350585 0.53957907020147 79.904 > 37 38 Br 0.32156158674452 0.44121799350585 0.96042092979853 79.904 > 38 39 Br 0.32156158674452 0.05878200649415 0.46042092979853 79.904 > 39 40 Br 0.67843841325548 0.55878200649415 0.03957907020147 79.904 > 40 *41 Br 0.30027924386529 0.92968155984682 0.94186085669629 79.904 > 41 42 Br 0.69972075613471 0.42968155984682 0.55813914330371 79.904 > 42 43 Br 0.69972075613471 0.07031844015318 0.05813914330372 79.904 > 43 44 Br 0.30027924386529 0.57031844015318 0.44186085669628 79.904 > 44 *45 Er 0.78817838478575 0.18785811123867 0.94645146464528 167.259 > 45 46 Er 0.21182161521425 0.68785811123867 0.55354853535472 167.259 > 46 47 Er 0.21182161521425 0.81214188876133 0.05354853535472 167.259 > 47 48 Er 0.78817838478575 0.31214188876133 0.44645146464528 167.259 > 48 *49 Er 0.00864640195651 0.05749616246329 0.26379118971067 167.259 > 49 50 Er 0.99135359804349 0.55749616246329 0.23620881028933 167.259 > 50 51 Er 0.99135359804349 0.94250383753671 0.73620881028933 167.259 > 51 52 Er 0.00864640195651 0.44250383753671 0.76379118971067 167.259 > 52 *53 Er 0.35799710435611 0.55882585593109 0.81242253547165 167.259 > 53 54 Er 0.64200289564389 0.05882585593109 0.68757746452835 167.259 > 54 55 Er 0.64200289564389 0.44117414406891 0.18757746452835 167.259 > 55 56 Er 0.35799710435611 0.94117414406891 0.31242253547165 167.259 > 56 *57 Er 0.83739678463905 0.53883558377632 0.46550941578318 167.259 > 57 58 Er 0.16260321536095 0.03883558377632 0.03449058421682 167.259 > 58 59 Er 0.16260321536095 0.46116441622368 0.53449058421682 167.259 > 59 60 Er 0.83739678463905 0.96116441622368 0.96550941578318 167.259 > 60 *61 Er 0.01173008988802 0.66156155017923 0.72095287895221 167.259 > 61 62 Er 0.98826991011198 0.16156155017923 0.77904712104779 167.259 > 62 63 Er 0.98826991011198 0.33843844982077 0.27904712104779 167.259 > 63 64 Er 0.01173008988802 0.83843844982077 0.22095287895221 167.259 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.782126780144306 0.000000000000000 0.000000000000000 b 0.000000000000000 16.087519010000001 0.000000000000000 c -6.977257635367944 0.000000000000000 11.141274179681506 Atomic positions (fractional): *1 C 0.06347092151990 0.58921895070139 0.61819930278185 12.011 > 1 2 C 0.56347092151990 0.58921895070139 0.61819930278185 12.011 > 1 3 C 0.43652907848010 0.08921895070139 0.88180069721815 12.011 > 2 4 C 0.93652907848010 0.08921895070139 0.88180069721815 12.011 > 2 5 C 0.43652907848010 0.41078104929861 0.38180069721815 12.011 > 3 6 C 0.93652907848010 0.41078104929861 0.38180069721815 12.011 > 3 7 C 0.06347092151990 0.91078104929861 0.11819930278185 12.011 > 4 8 C 0.56347092151990 0.91078104929861 0.11819930278185 12.011 > 4 *9 C 0.46367979275129 0.02932607922174 0.83046054017335 12.011 > 5 10 C 0.96367979275129 0.02932607922174 0.83046054017335 12.011 > 5 11 C 0.03632020724871 0.52932607922174 0.66953945982665 12.011 > 6 12 C 0.53632020724871 0.52932607922174 0.66953945982665 12.011 > 6 13 C 0.03632020724871 0.97067392077826 0.16953945982665 12.011 > 7 14 C 0.53632020724871 0.97067392077826 0.16953945982665 12.011 > 7 15 C 0.46367979275129 0.47067392077826 0.33046054017335 12.011 > 8 16 C 0.96367979275129 0.47067392077826 0.33046054017335 12.011 > 8 *17 Br 0.15243224945157 0.68252768678691 0.94010344876166 79.904 > 9 18 Br 0.65243224945157 0.68252768678691 0.94010344876166 79.904 > 9 19 Br 0.34756775054843 0.18252768678691 0.55989655123834 79.904 > 10 20 Br 0.84756775054843 0.18252768678691 0.55989655123834 79.904 > 10 21 Br 0.34756775054843 0.31747231321309 0.05989655123834 79.904 > 11 22 Br 0.84756775054843 0.31747231321309 0.05989655123834 79.904 > 11 23 Br 0.15243224945157 0.81747231321309 0.44010344876166 79.904 > 12 24 Br 0.65243224945157 0.81747231321309 0.44010344876166 79.904 > 12 *25 Br 0.45530331377361 0.56675365455344 0.84720336841204 79.904 > 13 26 Br 0.95530331377361 0.56675365455344 0.84720336841204 79.904 > 13 27 Br 0.04469668622639 0.06675365455344 0.65279663158796 79.904 > 14 28 Br 0.54469668622639 0.06675365455344 0.65279663158796 79.904 > 14 29 Br 0.04469668622639 0.43324634544656 0.15279663158796 79.904 > 15 30 Br 0.54469668622639 0.43324634544656 0.15279663158796 79.904 > 15 31 Br 0.45530331377361 0.93324634544656 0.34720336841204 79.904 > 16 32 Br 0.95530331377361 0.93324634544656 0.34720336841204 79.904 > 16 *33 Br 0.23497939630714 0.43790920465903 0.73759791607366 79.904 > 17 34 Br 0.73497939630714 0.43790920465903 0.73759791607366 79.904 > 17 35 Br 0.26502060369286 0.93790920465903 0.76240208392634 79.904 > 18 36 Br 0.76502060369286 0.93790920465903 0.76240208392634 79.904 > 18 37 Br 0.26502060369286 0.56209079534097 0.26240208392634 79.904 > 19 38 Br 0.76502060369286 0.56209079534097 0.26240208392634 79.904 > 19 39 Br 0.23497939630714 0.06209079534097 0.23759791607366 79.904 > 20 40 Br 0.73497939630714 0.06209079534097 0.23759791607366 79.904 > 20 *41 Br 0.35718557594276 0.67210316445283 0.53029935560527 79.904 > 21 42 Br 0.85718557594276 0.67210316445283 0.53029935560527 79.904 > 21 43 Br 0.14281442405724 0.17210316445283 0.96970064439473 79.904 > 22 44 Br 0.64281442405724 0.17210316445283 0.96970064439473 79.904 > 22 45 Br 0.14281442405724 0.32789683554718 0.46970064439473 79.904 > 23 46 Br 0.64281442405724 0.32789683554718 0.46970064439473 79.904 > 23 47 Br 0.35718557594276 0.82789683554717 0.03029935560527 79.904 > 24 48 Br 0.85718557594276 0.82789683554717 0.03029935560527 79.904 > 24 *49 Br 0.04660171579275 0.69197113251750 0.13860092150475 79.904 > 25 50 Br 0.54660171579275 0.69197113251750 0.13860092150475 79.904 > 25 51 Br 0.45339828420725 0.19197113251750 0.36139907849525 79.904 > 26 52 Br 0.95339828420725 0.19197113251750 0.36139907849525 79.904 > 26 53 Br 0.45339828420725 0.30802886748250 0.86139907849525 79.904 > 27 54 Br 0.95339828420725 0.30802886748250 0.86139907849525 79.904 > 27 55 Br 0.04660171579275 0.80802886748250 0.63860092150475 79.904 > 28 56 Br 0.54660171579275 0.80802886748250 0.63860092150475 79.904 > 28 *57 Br 0.45752908039463 0.79842588665945 0.82636633607490 79.904 > 29 58 Br 0.95752908039463 0.79842588665945 0.82636633607490 79.904 > 29 59 Br 0.04247091960537 0.29842588665945 0.67363366392510 79.904 > 30 60 Br 0.54247091960537 0.29842588665945 0.67363366392510 79.904 > 30 61 Br 0.04247091960537 0.20157411334055 0.17363366392510 79.904 > 31 62 Br 0.54247091960537 0.20157411334055 0.17363366392510 79.904 > 31 63 Br 0.45752908039463 0.70157411334055 0.32636633607490 79.904 > 32 64 Br 0.95752908039463 0.70157411334055 0.32636633607490 79.904 > 32 *65 Br 0.25237968091833 0.81737123618950 0.25450610994069 79.904 > 33 66 Br 0.75237968091833 0.81737123618950 0.25450610994069 79.904 > 33 67 Br 0.24762031908167 0.31737123618949 0.24549389005931 79.904 > 34 68 Br 0.74762031908167 0.31737123618949 0.24549389005931 79.904 > 34 69 Br 0.24762031908167 0.18262876381050 0.74549389005931 79.904 > 35 70 Br 0.74762031908167 0.18262876381050 0.74549389005931 79.904 > 35 71 Br 0.25237968091833 0.68262876381050 0.75450610994069 79.904 > 36 72 Br 0.75237968091833 0.68262876381050 0.75450610994069 79.904 > 36 *73 Br 0.33921920662774 0.94121799350585 0.53957907020147 79.904 > 37 74 Br 0.83921920662774 0.94121799350585 0.53957907020147 79.904 > 37 75 Br 0.16078079337226 0.44121799350585 0.96042092979853 79.904 > 38 76 Br 0.66078079337226 0.44121799350585 0.96042092979853 79.904 > 38 77 Br 0.16078079337226 0.05878200649415 0.46042092979853 79.904 > 39 78 Br 0.66078079337226 0.05878200649415 0.46042092979853 79.904 > 39 79 Br 0.33921920662774 0.55878200649415 0.03957907020147 79.904 > 40 80 Br 0.83921920662774 0.55878200649415 0.03957907020147 79.904 > 40 *81 Br 0.15013962193264 0.92968155984682 0.94186085669629 79.904 > 41 82 Br 0.65013962193264 0.92968155984682 0.94186085669629 79.904 > 41 83 Br 0.34986037806736 0.42968155984682 0.55813914330371 79.904 > 42 84 Br 0.84986037806736 0.42968155984682 0.55813914330371 79.904 > 42 85 Br 0.34986037806736 0.07031844015318 0.05813914330372 79.904 > 43 86 Br 0.84986037806736 0.07031844015318 0.05813914330372 79.904 > 43 87 Br 0.15013962193264 0.57031844015318 0.44186085669628 79.904 > 44 88 Br 0.65013962193264 0.57031844015318 0.44186085669628 79.904 > 44 *89 Er 0.39408919239288 0.18785811123867 0.94645146464528 167.259 > 45 90 Er 0.89408919239288 0.18785811123867 0.94645146464528 167.259 > 45 91 Er 0.10591080760712 0.68785811123867 0.55354853535472 167.259 > 46 92 Er 0.60591080760712 0.68785811123867 0.55354853535472 167.259 > 46 93 Er 0.10591080760712 0.81214188876133 0.05354853535472 167.259 > 47 94 Er 0.60591080760712 0.81214188876133 0.05354853535472 167.259 > 47 95 Er 0.39408919239288 0.31214188876133 0.44645146464528 167.259 > 48 96 Er 0.89408919239288 0.31214188876133 0.44645146464528 167.259 > 48 *97 Er 0.00432320097826 0.05749616246329 0.26379118971067 167.259 > 49 98 Er 0.50432320097826 0.05749616246329 0.26379118971067 167.259 > 49 99 Er 0.49567679902174 0.55749616246329 0.23620881028933 167.259 > 50 100 Er 0.99567679902174 0.55749616246329 0.23620881028933 167.259 > 50 101 Er 0.49567679902174 0.94250383753671 0.73620881028933 167.259 > 51 102 Er 0.99567679902174 0.94250383753671 0.73620881028933 167.259 > 51 103 Er 0.00432320097826 0.44250383753671 0.76379118971067 167.259 > 52 104 Er 0.50432320097826 0.44250383753671 0.76379118971067 167.259 > 52 *105 Er 0.17899855217805 0.55882585593109 0.81242253547165 167.259 > 53 106 Er 0.67899855217805 0.55882585593109 0.81242253547165 167.259 > 53 107 Er 0.32100144782195 0.05882585593109 0.68757746452835 167.259 > 54 108 Er 0.82100144782195 0.05882585593109 0.68757746452835 167.259 > 54 109 Er 0.32100144782195 0.44117414406891 0.18757746452835 167.259 > 55 110 Er 0.82100144782195 0.44117414406891 0.18757746452835 167.259 > 55 111 Er 0.17899855217805 0.94117414406891 0.31242253547165 167.259 > 56 112 Er 0.67899855217805 0.94117414406891 0.31242253547165 167.259 > 56 *113 Er 0.41869839231952 0.53883558377632 0.46550941578318 167.259 > 57 114 Er 0.91869839231952 0.53883558377632 0.46550941578318 167.259 > 57 115 Er 0.08130160768048 0.03883558377632 0.03449058421682 167.259 > 58 116 Er 0.58130160768048 0.03883558377632 0.03449058421682 167.259 > 58 117 Er 0.08130160768048 0.46116441622368 0.53449058421682 167.259 > 59 118 Er 0.58130160768048 0.46116441622368 0.53449058421682 167.259 > 59 119 Er 0.41869839231952 0.96116441622368 0.96550941578318 167.259 > 60 120 Er 0.91869839231952 0.96116441622368 0.96550941578318 167.259 > 60 *121 Er 0.00586504494401 0.66156155017923 0.72095287895221 167.259 > 61 122 Er 0.50586504494401 0.66156155017923 0.72095287895221 167.259 > 61 123 Er 0.49413495505599 0.16156155017923 0.77904712104779 167.259 > 62 124 Er 0.99413495505599 0.16156155017923 0.77904712104779 167.259 > 62 125 Er 0.49413495505599 0.33843844982077 0.27904712104779 167.259 > 63 126 Er 0.99413495505599 0.33843844982077 0.27904712104779 167.259 > 63 127 Er 0.00586504494401 0.83843844982077 0.22095287895221 167.259 > 64 128 Er 0.50586504494401 0.83843844982077 0.22095287895221 167.259 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2556416 0.0000000 -0.1823451 0.0000000 4.8493981 0.0000000 -0.1823080 0.0000000 4.9880155 -------------------------- Born effective charges -------------------------- 1 C -1.6424945 -0.2321484 0.0501770 -0.1255068 -2.4432576 -0.0002187 0.3181758 -0.3018667 -1.8399550 2 C -1.6424945 0.2321484 0.0501770 0.1255068 -2.4432576 0.0002187 0.3181758 0.3018667 -1.8399550 3 C -1.6424945 -0.2321484 0.0501770 -0.1255068 -2.4432576 -0.0002187 0.3181758 -0.3018667 -1.8399550 4 C -1.6424945 0.2321484 0.0501770 0.1255068 -2.4432576 0.0002187 0.3181758 0.3018667 -1.8399550 5 C -1.6492667 0.1539667 0.3458703 0.3582475 -1.9309516 0.0055876 0.0086975 -0.4258971 -2.4780249 6 C -1.6492667 -0.1539667 0.3458703 -0.3582475 -1.9309516 -0.0055876 0.0086975 0.4258971 -2.4780249 7 C -1.6492667 0.1539667 0.3458703 0.3582475 -1.9309516 0.0055876 0.0086975 -0.4258971 -2.4780249 8 C -1.6492667 -0.1539667 0.3458703 -0.3582475 -1.9309516 -0.0055876 0.0086975 0.4258971 -2.4780249 9 Br -1.0146013 0.7607985 0.2684052 0.7897002 -1.5207601 -0.9225491 0.1838416 -0.8200438 -1.4884973 10 Br -1.0146013 -0.7607985 0.2684052 -0.7897002 -1.5207601 0.9225491 0.1838416 0.8200438 -1.4884973 11 Br -1.0146013 0.7607985 0.2684052 0.7897002 -1.5207601 -0.9225491 0.1838416 -0.8200438 -1.4884973 12 Br -1.0146013 -0.7607985 0.2684052 -0.7897002 -1.5207601 0.9225491 0.1838416 0.8200438 -1.4884973 13 Br -0.9695565 0.1690787 0.4471757 0.0832795 -1.1445772 -0.0688229 0.4449041 -0.0753678 -0.7597348 14 Br -0.9695565 -0.1690787 0.4471757 -0.0832795 -1.1445772 0.0688229 0.4449041 0.0753678 -0.7597348 15 Br -0.9695565 0.1690787 0.4471757 0.0832795 -1.1445772 -0.0688229 0.4449041 -0.0753678 -0.7597348 16 Br -0.9695565 -0.1690787 0.4471757 -0.0832795 -1.1445772 0.0688229 0.4449041 0.0753678 -0.7597348 17 Br -0.9726221 0.4912108 -0.2160224 0.4043140 -0.8701753 -0.2381054 -0.3220575 -0.1721233 -1.2112952 18 Br -0.9726221 -0.4912108 -0.2160224 -0.4043140 -0.8701753 0.2381054 -0.3220575 0.1721233 -1.2112952 19 Br -0.9726221 0.4912108 -0.2160224 0.4043140 -0.8701753 -0.2381054 -0.3220575 -0.1721233 -1.2112952 20 Br -0.9726221 -0.4912108 -0.2160224 -0.4043140 -0.8701753 0.2381054 -0.3220575 0.1721233 -1.2112952 21 Br -0.9728260 0.4447333 -0.2289089 0.4431691 -0.9534683 -0.2996190 -0.1760266 -0.3182496 -1.1119115 22 Br -0.9728260 -0.4447333 -0.2289089 -0.4431691 -0.9534683 0.2996190 -0.1760266 0.3182496 -1.1119115 23 Br -0.9728260 0.4447333 -0.2289089 0.4431691 -0.9534683 -0.2996190 -0.1760266 -0.3182496 -1.1119115 24 Br -0.9728260 -0.4447333 -0.2289089 -0.4431691 -0.9534683 0.2996190 -0.1760266 0.3182496 -1.1119115 25 Br -1.0435800 -0.5491960 0.4813891 -0.6992109 -1.9386792 0.4222325 0.5964460 0.5243087 -0.7351196 26 Br -1.0435800 0.5491960 0.4813891 0.6992109 -1.9386792 -0.4222325 0.5964460 -0.5243087 -0.7351196 27 Br -1.0435800 -0.5491960 0.4813891 -0.6992109 -1.9386792 0.4222325 0.5964460 0.5243087 -0.7351196 28 Br -1.0435800 0.5491960 0.4813891 0.6992109 -1.9386792 -0.4222325 0.5964460 -0.5243087 -0.7351196 29 Br -0.7727429 0.3625374 0.2128181 0.3822971 -1.6673743 -0.3915891 0.1934596 -0.3806875 -1.3101711 30 Br -0.7727429 -0.3625374 0.2128181 -0.3822971 -1.6673743 0.3915891 0.1934596 0.3806875 -1.3101711 31 Br -0.7727429 0.3625374 0.2128181 0.3822971 -1.6673743 -0.3915891 0.1934596 -0.3806875 -1.3101711 32 Br -0.7727429 -0.3625374 0.2128181 -0.3822971 -1.6673743 0.3915891 0.1934596 0.3806875 -1.3101711 33 Br -0.9758855 0.3121370 -0.3056624 0.3436394 -0.7901883 -0.0906519 -0.2436911 -0.1773077 -1.0946652 34 Br -0.9758855 -0.3121370 -0.3056624 -0.3436394 -0.7901883 0.0906519 -0.2436911 0.1773077 -1.0946652 35 Br -0.9758855 0.3121370 -0.3056624 0.3436394 -0.7901883 -0.0906519 -0.2436911 -0.1773077 -1.0946652 36 Br -0.9758855 -0.3121370 -0.3056624 -0.3436394 -0.7901883 0.0906519 -0.2436911 0.1773077 -1.0946652 37 Br -0.9844309 0.1088570 -0.6591344 0.0908921 -0.6606088 -0.2876905 -0.9373175 -0.2723277 -2.2008487 38 Br -0.9844309 -0.1088570 -0.6591344 -0.0908921 -0.6606088 0.2876905 -0.9373175 0.2723277 -2.2008487 39 Br -0.9844309 0.1088570 -0.6591344 0.0908921 -0.6606088 -0.2876905 -0.9373175 -0.2723277 -2.2008487 40 Br -0.9844309 -0.1088570 -0.6591344 -0.0908921 -0.6606088 0.2876905 -0.9373175 0.2723277 -2.2008487 41 Br -0.7512222 0.0490480 0.0563712 0.0297888 -0.8733866 0.1113336 0.0265760 0.1005257 -0.9754112 42 Br -0.7512222 -0.0490480 0.0563712 -0.0297888 -0.8733866 -0.1113336 0.0265760 -0.1005257 -0.9754112 43 Br -0.7512222 0.0490480 0.0563712 0.0297888 -0.8733866 0.1113336 0.0265760 0.1005257 -0.9754112 44 Br -0.7512222 -0.0490480 0.0563712 -0.0297888 -0.8733866 -0.1113336 0.0265760 -0.1005257 -0.9754112 45 Er 2.5516430 -0.6203797 -0.4588613 -0.6366481 3.5796892 0.5752253 -0.4525223 0.3841158 2.8070678 46 Er 2.5516430 0.6203797 -0.4588613 0.6366481 3.5796892 -0.5752253 -0.4525223 -0.3841158 2.8070678 47 Er 2.5516430 -0.6203797 -0.4588613 -0.6366481 3.5796892 0.5752253 -0.4525223 0.3841158 2.8070678 48 Er 2.5516430 0.6203797 -0.4588613 0.6366481 3.5796892 -0.5752253 -0.4525223 -0.3841158 2.8070678 49 Er 2.5834296 -0.7394432 -0.3822842 -0.7135823 3.5724571 0.5431310 -0.3925016 0.8387223 3.1650422 50 Er 2.5834296 0.7394432 -0.3822842 0.7135823 3.5724571 -0.5431310 -0.3925016 -0.8387223 3.1650422 51 Er 2.5834296 -0.7394432 -0.3822842 -0.7135823 3.5724571 0.5431310 -0.3925016 0.8387223 3.1650422 52 Er 2.5834296 0.7394432 -0.3822842 0.7135823 3.5724571 -0.5431310 -0.3925016 -0.8387223 3.1650422 53 Er 2.4494616 -0.5564282 0.4379139 -0.4318455 2.4093137 0.3370321 0.8539344 0.1365521 3.8433215 54 Er 2.4494616 0.5564282 0.4379139 0.4318455 2.4093137 -0.3370321 0.8539344 -0.1365521 3.8433215 55 Er 2.4494616 -0.5564282 0.4379139 -0.4318455 2.4093137 0.3370321 0.8539344 0.1365521 3.8433215 56 Er 2.4494616 0.5564282 0.4379139 0.4318455 2.4093137 -0.3370321 0.8539344 -0.1365521 3.8433215 57 Er 1.9155051 -0.3621871 0.1454661 -0.3395863 2.1182811 0.5364906 0.1896397 0.4663058 2.5918124 58 Er 1.9155051 0.3621871 0.1454661 0.3395863 2.1182811 -0.5364906 0.1896397 -0.4663058 2.5918124 59 Er 1.9155051 -0.3621871 0.1454661 -0.3395863 2.1182811 0.5364906 0.1896397 0.4663058 2.5918124 60 Er 1.9155051 0.3621871 0.1454661 0.3395863 2.1182811 -0.5364906 0.1896397 -0.4663058 2.5918124 61 Er 2.2491892 -0.7135295 -0.1947131 -0.7266185 3.1136862 0.9066624 -0.2915583 0.9347435 2.7983906 62 Er 2.2491892 0.7135295 -0.1947131 0.7266185 3.1136862 -0.9066624 -0.2915583 -0.9347435 2.7983906 63 Er 2.2491892 -0.7135295 -0.1947131 -0.7266185 3.1136862 0.9066624 -0.2915583 0.9347435 2.7983906 64 Er 2.2491892 0.7135295 -0.1947131 0.7266185 3.1136862 -0.9066624 -0.2915583 -0.9347435 2.7983906 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 9408 Number of blocks in projector: 9408 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: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 232 eigenvectors found. (2) Block: 548 / 548 (2) 266 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 516 eigenvectors found. (1) Complementary block size: 116 (1) Compute compressed projector. (1) Use standard solver. (1) 84 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 232 eigenvectors found. (2) Block: 548 / 548 (2) 266 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 516 eigenvectors found. (1) Complementary block size: 116 (1) Compute compressed projector. (1) Use standard solver. (1) 84 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 221 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 29 eigenvectors found. (1) 469 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 233 eigenvectors found. (2) Block: 548 / 548 (2) 285 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 531 eigenvectors found. (1) Complementary block size: 98 (1) Compute compressed projector. (1) Use standard solver. (1) 67 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 239 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 239 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 239 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. Tree of FC basis block matrices: - (9408, 9265), data: False |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 22), data: (588, 38) @ (38, 22) |-- (88, 73), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 22), data: (588, 38) @ (38, 22) |-- (88, 73), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 22), data: (588, 38) @ (38, 22) |-- (88, 73), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (2048, 2017), data: False |-- (2048, 67), data: (2048, 98) @ (98, 67) |-- (548, 531), data: False |-- (548, 13), data: (548, 30) @ (30, 13) |-- (298, 285), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 19), data: (500, 42) @ (42, 19) |-- (250, 231), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (500, 469), data: False |-- (500, 29), data: (500, 60) @ (60, 29) |-- (250, 221), data: True |-- (250, 219), data: True |-- (2048, 2016), data: False |-- (2048, 84), data: (2048, 116) @ (116, 84) |-- (548, 516), data: False |-- (548, 18), data: (548, 50) @ (50, 18) |-- (298, 266), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 20), data: (500, 44) @ (44, 20) |-- (250, 230), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 220), data: True |-- (250, 218), data: True |-- (2048, 2016), data: False |-- (2048, 84), data: (2048, 116) @ (116, 84) |-- (548, 516), data: False |-- (548, 18), data: (548, 50) @ (50, 18) |-- (298, 266), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 20), data: (500, 44) @ (44, 20) |-- (250, 230), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 220), data: True |-- (250, 218), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 1920 - Time: 3.827 Solver_block: 200 / 1920 - Time: 3.958 Solver_block: 300 / 1920 - Time: 4.128 Solver_block: 400 / 1920 - Time: 3.762 Solver_block: 500 / 1920 - Time: 3.862 Solver_block: 600 / 1920 - Time: 3.834 Solver_block: 700 / 1920 - Time: 3.510 Solver_block: 800 / 1920 - Time: 3.477 Solver_block: 900 / 1920 - Time: 3.811 Solver_block: 1000 / 1920 - Time: 3.761 Solver_block: 1100 / 1920 - Time: 4.064 Solver_block: 1200 / 1920 - Time: 4.838 Solver_block: 1300 / 1920 - Time: 3.479 Solver_block: 1400 / 1920 - Time: 2.703 Solver_block: 1500 / 1920 - Time: 2.656 Solver_block: 1600 / 1920 - Time: 3.395 Solver_block: 1700 / 1920 - Time: 4.254 Solver_block: 1800 / 1920 - Time: 4.025 Solver_block: 1900 / 1920 - Time: 3.353 Solver_block: 1920 / 1920 - Time: 0.830 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 74.053 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xy) 0.00000000 (xy) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 9408 Number of blocks in projector: 9408 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: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 232 eigenvectors found. (2) Block: 548 / 548 (2) 266 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 516 eigenvectors found. (1) Complementary block size: 116 (1) Compute compressed projector. (1) Use standard solver. (1) 84 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 232 eigenvectors found. (2) Block: 548 / 548 (2) 266 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 516 eigenvectors found. (1) Complementary block size: 116 (1) Compute compressed projector. (1) Use standard solver. (1) 84 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 221 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 29 eigenvectors found. (1) 469 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 233 eigenvectors found. (2) Block: 548 / 548 (2) 285 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 531 eigenvectors found. (1) Complementary block size: 98 (1) Compute compressed projector. (1) Use standard solver. (1) 67 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 239 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 239 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 239 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. Tree of FC basis block matrices: - (9408, 9265), data: False |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 22), data: (588, 38) @ (38, 22) |-- (88, 73), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 22), data: (588, 38) @ (38, 22) |-- (88, 73), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 22), data: (588, 38) @ (38, 22) |-- (88, 73), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (2048, 2017), data: False |-- (2048, 67), data: (2048, 98) @ (98, 67) |-- (548, 531), data: False |-- (548, 13), data: (548, 30) @ (30, 13) |-- (298, 285), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 19), data: (500, 42) @ (42, 19) |-- (250, 231), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (500, 469), data: False |-- (500, 29), data: (500, 60) @ (60, 29) |-- (250, 221), data: True |-- (250, 219), data: True |-- (2048, 2016), data: False |-- (2048, 84), data: (2048, 116) @ (116, 84) |-- (548, 516), data: False |-- (548, 18), data: (548, 50) @ (50, 18) |-- (298, 266), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 20), data: (500, 44) @ (44, 20) |-- (250, 230), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 220), data: True |-- (250, 218), data: True |-- (2048, 2016), data: False |-- (2048, 84), data: (2048, 116) @ (116, 84) |-- (548, 516), data: False |-- (548, 18), data: (548, 50) @ (50, 18) |-- (298, 266), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 20), data: (500, 44) @ (44, 20) |-- (250, 230), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 220), data: True |-- (250, 218), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xy) 0.00000000 (xy) 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 08:07:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:07:11]------------------------- 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): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.891063390072153 0.000000000000000 0.000000000000000 b 0.000000000000000 16.087519010000001 0.000000000000000 c -6.977257635367944 0.000000000000000 11.141274179681506 Atomic positions (fractional): 1 C 0.12694184303980 0.58921895070139 0.61819930278185 12.011 2 C 0.87305815696020 0.08921895070139 0.88180069721815 12.011 3 C 0.87305815696020 0.41078104929861 0.38180069721815 12.011 4 C 0.12694184303980 0.91078104929861 0.11819930278185 12.011 5 C 0.92735958550257 0.02932607922174 0.83046054017335 12.011 6 C 0.07264041449743 0.52932607922174 0.66953945982665 12.011 7 C 0.07264041449743 0.97067392077826 0.16953945982665 12.011 8 C 0.92735958550257 0.47067392077826 0.33046054017335 12.011 9 Br 0.30486449890314 0.68252768678691 0.94010344876166 79.904 10 Br 0.69513550109686 0.18252768678691 0.55989655123834 79.904 11 Br 0.69513550109686 0.31747231321309 0.05989655123834 79.904 12 Br 0.30486449890314 0.81747231321309 0.44010344876166 79.904 13 Br 0.91060662754723 0.56675365455344 0.84720336841204 79.904 14 Br 0.08939337245277 0.06675365455344 0.65279663158796 79.904 15 Br 0.08939337245277 0.43324634544656 0.15279663158796 79.904 16 Br 0.91060662754723 0.93324634544656 0.34720336841204 79.904 17 Br 0.46995879261429 0.43790920465903 0.73759791607366 79.904 18 Br 0.53004120738572 0.93790920465903 0.76240208392634 79.904 19 Br 0.53004120738572 0.56209079534097 0.26240208392634 79.904 20 Br 0.46995879261429 0.06209079534097 0.23759791607366 79.904 21 Br 0.71437115188552 0.67210316445283 0.53029935560527 79.904 22 Br 0.28562884811448 0.17210316445283 0.96970064439473 79.904 23 Br 0.28562884811448 0.32789683554718 0.46970064439473 79.904 24 Br 0.71437115188552 0.82789683554717 0.03029935560527 79.904 25 Br 0.09320343158549 0.69197113251750 0.13860092150475 79.904 26 Br 0.90679656841451 0.19197113251750 0.36139907849525 79.904 27 Br 0.90679656841451 0.30802886748250 0.86139907849525 79.904 28 Br 0.09320343158549 0.80802886748250 0.63860092150475 79.904 29 Br 0.91505816078927 0.79842588665945 0.82636633607490 79.904 30 Br 0.08494183921073 0.29842588665945 0.67363366392510 79.904 31 Br 0.08494183921073 0.20157411334055 0.17363366392510 79.904 32 Br 0.91505816078927 0.70157411334055 0.32636633607490 79.904 33 Br 0.50475936183666 0.81737123618950 0.25450610994069 79.904 34 Br 0.49524063816334 0.31737123618949 0.24549389005931 79.904 35 Br 0.49524063816334 0.18262876381050 0.74549389005931 79.904 36 Br 0.50475936183666 0.68262876381050 0.75450610994069 79.904 37 Br 0.67843841325548 0.94121799350585 0.53957907020147 79.904 38 Br 0.32156158674452 0.44121799350585 0.96042092979853 79.904 39 Br 0.32156158674452 0.05878200649415 0.46042092979853 79.904 40 Br 0.67843841325548 0.55878200649415 0.03957907020147 79.904 41 Br 0.30027924386529 0.92968155984682 0.94186085669629 79.904 42 Br 0.69972075613471 0.42968155984682 0.55813914330371 79.904 43 Br 0.69972075613471 0.07031844015318 0.05813914330372 79.904 44 Br 0.30027924386529 0.57031844015318 0.44186085669628 79.904 45 Er 0.78817838478575 0.18785811123867 0.94645146464528 167.259 46 Er 0.21182161521425 0.68785811123867 0.55354853535472 167.259 47 Er 0.21182161521425 0.81214188876133 0.05354853535472 167.259 48 Er 0.78817838478575 0.31214188876133 0.44645146464528 167.259 49 Er 0.00864640195651 0.05749616246329 0.26379118971067 167.259 50 Er 0.99135359804349 0.55749616246329 0.23620881028933 167.259 51 Er 0.99135359804349 0.94250383753671 0.73620881028933 167.259 52 Er 0.00864640195651 0.44250383753671 0.76379118971067 167.259 53 Er 0.35799710435611 0.55882585593109 0.81242253547165 167.259 54 Er 0.64200289564389 0.05882585593109 0.68757746452835 167.259 55 Er 0.64200289564389 0.44117414406891 0.18757746452835 167.259 56 Er 0.35799710435611 0.94117414406891 0.31242253547165 167.259 57 Er 0.83739678463905 0.53883558377632 0.46550941578318 167.259 58 Er 0.16260321536095 0.03883558377632 0.03449058421682 167.259 59 Er 0.16260321536095 0.46116441622368 0.53449058421682 167.259 60 Er 0.83739678463905 0.96116441622368 0.96550941578318 167.259 61 Er 0.01173008988802 0.66156155017923 0.72095287895221 167.259 62 Er 0.98826991011198 0.16156155017923 0.77904712104779 167.259 63 Er 0.98826991011198 0.33843844982077 0.27904712104779 167.259 64 Er 0.01173008988802 0.83843844982077 0.22095287895221 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.782126780144306 0.000000000000000 0.000000000000000 b 0.000000000000000 16.087519010000001 0.000000000000000 c -6.977257635367944 0.000000000000000 11.141274179681506 Atomic positions (fractional): 1 C 0.06347092151990 0.58921895070139 0.61819930278185 12.011 > 1 2 C 0.56347092151990 0.58921895070139 0.61819930278185 12.011 > 1 3 C 0.43652907848010 0.08921895070139 0.88180069721815 12.011 > 3 4 C 0.93652907848010 0.08921895070139 0.88180069721815 12.011 > 3 5 C 0.43652907848010 0.41078104929861 0.38180069721815 12.011 > 5 6 C 0.93652907848010 0.41078104929861 0.38180069721815 12.011 > 5 7 C 0.06347092151990 0.91078104929861 0.11819930278185 12.011 > 7 8 C 0.56347092151990 0.91078104929861 0.11819930278185 12.011 > 7 9 C 0.46367979275129 0.02932607922174 0.83046054017335 12.011 > 9 10 C 0.96367979275129 0.02932607922174 0.83046054017335 12.011 > 9 11 C 0.03632020724871 0.52932607922174 0.66953945982665 12.011 > 11 12 C 0.53632020724871 0.52932607922174 0.66953945982665 12.011 > 11 13 C 0.03632020724871 0.97067392077826 0.16953945982665 12.011 > 13 14 C 0.53632020724871 0.97067392077826 0.16953945982665 12.011 > 13 15 C 0.46367979275129 0.47067392077826 0.33046054017335 12.011 > 15 16 C 0.96367979275129 0.47067392077826 0.33046054017335 12.011 > 15 17 Br 0.15243224945157 0.68252768678691 0.94010344876166 79.904 > 17 18 Br 0.65243224945157 0.68252768678691 0.94010344876166 79.904 > 17 19 Br 0.34756775054843 0.18252768678691 0.55989655123834 79.904 > 19 20 Br 0.84756775054843 0.18252768678691 0.55989655123834 79.904 > 19 21 Br 0.34756775054843 0.31747231321309 0.05989655123834 79.904 > 21 22 Br 0.84756775054843 0.31747231321309 0.05989655123834 79.904 > 21 23 Br 0.15243224945157 0.81747231321309 0.44010344876166 79.904 > 23 24 Br 0.65243224945157 0.81747231321309 0.44010344876166 79.904 > 23 25 Br 0.45530331377361 0.56675365455344 0.84720336841204 79.904 > 25 26 Br 0.95530331377361 0.56675365455344 0.84720336841204 79.904 > 25 27 Br 0.04469668622639 0.06675365455344 0.65279663158796 79.904 > 27 28 Br 0.54469668622639 0.06675365455344 0.65279663158796 79.904 > 27 29 Br 0.04469668622639 0.43324634544656 0.15279663158796 79.904 > 29 30 Br 0.54469668622639 0.43324634544656 0.15279663158796 79.904 > 29 31 Br 0.45530331377361 0.93324634544656 0.34720336841204 79.904 > 31 32 Br 0.95530331377361 0.93324634544656 0.34720336841204 79.904 > 31 33 Br 0.23497939630714 0.43790920465903 0.73759791607366 79.904 > 33 34 Br 0.73497939630714 0.43790920465903 0.73759791607366 79.904 > 33 35 Br 0.26502060369286 0.93790920465903 0.76240208392634 79.904 > 35 36 Br 0.76502060369286 0.93790920465903 0.76240208392634 79.904 > 35 37 Br 0.26502060369286 0.56209079534097 0.26240208392634 79.904 > 37 38 Br 0.76502060369286 0.56209079534097 0.26240208392634 79.904 > 37 39 Br 0.23497939630714 0.06209079534097 0.23759791607366 79.904 > 39 40 Br 0.73497939630714 0.06209079534097 0.23759791607366 79.904 > 39 41 Br 0.35718557594276 0.67210316445283 0.53029935560527 79.904 > 41 42 Br 0.85718557594276 0.67210316445283 0.53029935560527 79.904 > 41 43 Br 0.14281442405724 0.17210316445283 0.96970064439473 79.904 > 43 44 Br 0.64281442405724 0.17210316445283 0.96970064439473 79.904 > 43 45 Br 0.14281442405724 0.32789683554718 0.46970064439473 79.904 > 45 46 Br 0.64281442405724 0.32789683554718 0.46970064439473 79.904 > 45 47 Br 0.35718557594276 0.82789683554717 0.03029935560527 79.904 > 47 48 Br 0.85718557594276 0.82789683554717 0.03029935560527 79.904 > 47 49 Br 0.04660171579275 0.69197113251750 0.13860092150475 79.904 > 49 50 Br 0.54660171579275 0.69197113251750 0.13860092150475 79.904 > 49 51 Br 0.45339828420725 0.19197113251750 0.36139907849525 79.904 > 51 52 Br 0.95339828420725 0.19197113251750 0.36139907849525 79.904 > 51 53 Br 0.45339828420725 0.30802886748250 0.86139907849525 79.904 > 53 54 Br 0.95339828420725 0.30802886748250 0.86139907849525 79.904 > 53 55 Br 0.04660171579275 0.80802886748250 0.63860092150475 79.904 > 55 56 Br 0.54660171579275 0.80802886748250 0.63860092150475 79.904 > 55 57 Br 0.45752908039463 0.79842588665945 0.82636633607490 79.904 > 57 58 Br 0.95752908039463 0.79842588665945 0.82636633607490 79.904 > 57 59 Br 0.04247091960537 0.29842588665945 0.67363366392510 79.904 > 59 60 Br 0.54247091960537 0.29842588665945 0.67363366392510 79.904 > 59 61 Br 0.04247091960537 0.20157411334055 0.17363366392510 79.904 > 61 62 Br 0.54247091960537 0.20157411334055 0.17363366392510 79.904 > 61 63 Br 0.45752908039463 0.70157411334055 0.32636633607490 79.904 > 63 64 Br 0.95752908039463 0.70157411334055 0.32636633607490 79.904 > 63 65 Br 0.25237968091833 0.81737123618950 0.25450610994069 79.904 > 65 66 Br 0.75237968091833 0.81737123618950 0.25450610994069 79.904 > 65 67 Br 0.24762031908167 0.31737123618949 0.24549389005931 79.904 > 67 68 Br 0.74762031908167 0.31737123618949 0.24549389005931 79.904 > 67 69 Br 0.24762031908167 0.18262876381050 0.74549389005931 79.904 > 69 70 Br 0.74762031908167 0.18262876381050 0.74549389005931 79.904 > 69 71 Br 0.25237968091833 0.68262876381050 0.75450610994069 79.904 > 71 72 Br 0.75237968091833 0.68262876381050 0.75450610994069 79.904 > 71 73 Br 0.33921920662774 0.94121799350585 0.53957907020147 79.904 > 73 74 Br 0.83921920662774 0.94121799350585 0.53957907020147 79.904 > 73 75 Br 0.16078079337226 0.44121799350585 0.96042092979853 79.904 > 75 76 Br 0.66078079337226 0.44121799350585 0.96042092979853 79.904 > 75 77 Br 0.16078079337226 0.05878200649415 0.46042092979853 79.904 > 77 78 Br 0.66078079337226 0.05878200649415 0.46042092979853 79.904 > 77 79 Br 0.33921920662774 0.55878200649415 0.03957907020147 79.904 > 79 80 Br 0.83921920662774 0.55878200649415 0.03957907020147 79.904 > 79 81 Br 0.15013962193264 0.92968155984682 0.94186085669629 79.904 > 81 82 Br 0.65013962193264 0.92968155984682 0.94186085669629 79.904 > 81 83 Br 0.34986037806736 0.42968155984682 0.55813914330371 79.904 > 83 84 Br 0.84986037806736 0.42968155984682 0.55813914330371 79.904 > 83 85 Br 0.34986037806736 0.07031844015318 0.05813914330372 79.904 > 85 86 Br 0.84986037806736 0.07031844015318 0.05813914330372 79.904 > 85 87 Br 0.15013962193264 0.57031844015318 0.44186085669628 79.904 > 87 88 Br 0.65013962193264 0.57031844015318 0.44186085669628 79.904 > 87 89 Er 0.39408919239288 0.18785811123867 0.94645146464528 167.259 > 89 90 Er 0.89408919239288 0.18785811123867 0.94645146464528 167.259 > 89 91 Er 0.10591080760712 0.68785811123867 0.55354853535472 167.259 > 91 92 Er 0.60591080760712 0.68785811123867 0.55354853535472 167.259 > 91 93 Er 0.10591080760712 0.81214188876133 0.05354853535472 167.259 > 93 94 Er 0.60591080760712 0.81214188876133 0.05354853535472 167.259 > 93 95 Er 0.39408919239288 0.31214188876133 0.44645146464528 167.259 > 95 96 Er 0.89408919239288 0.31214188876133 0.44645146464528 167.259 > 95 97 Er 0.00432320097826 0.05749616246329 0.26379118971067 167.259 > 97 98 Er 0.50432320097826 0.05749616246329 0.26379118971067 167.259 > 97 99 Er 0.49567679902174 0.55749616246329 0.23620881028933 167.259 > 99 100 Er 0.99567679902174 0.55749616246329 0.23620881028933 167.259 > 99 101 Er 0.49567679902174 0.94250383753671 0.73620881028933 167.259 > 101 102 Er 0.99567679902174 0.94250383753671 0.73620881028933 167.259 > 101 103 Er 0.00432320097826 0.44250383753671 0.76379118971067 167.259 > 103 104 Er 0.50432320097826 0.44250383753671 0.76379118971067 167.259 > 103 105 Er 0.17899855217805 0.55882585593109 0.81242253547165 167.259 > 105 106 Er 0.67899855217805 0.55882585593109 0.81242253547165 167.259 > 105 107 Er 0.32100144782195 0.05882585593109 0.68757746452835 167.259 > 107 108 Er 0.82100144782195 0.05882585593109 0.68757746452835 167.259 > 107 109 Er 0.32100144782195 0.44117414406891 0.18757746452835 167.259 > 109 110 Er 0.82100144782195 0.44117414406891 0.18757746452835 167.259 > 109 111 Er 0.17899855217805 0.94117414406891 0.31242253547165 167.259 > 111 112 Er 0.67899855217805 0.94117414406891 0.31242253547165 167.259 > 111 113 Er 0.41869839231952 0.53883558377632 0.46550941578318 167.259 > 113 114 Er 0.91869839231952 0.53883558377632 0.46550941578318 167.259 > 113 115 Er 0.08130160768048 0.03883558377632 0.03449058421682 167.259 > 115 116 Er 0.58130160768048 0.03883558377632 0.03449058421682 167.259 > 115 117 Er 0.08130160768048 0.46116441622368 0.53449058421682 167.259 > 117 118 Er 0.58130160768048 0.46116441622368 0.53449058421682 167.259 > 117 119 Er 0.41869839231952 0.96116441622368 0.96550941578318 167.259 > 119 120 Er 0.91869839231952 0.96116441622368 0.96550941578318 167.259 > 119 121 Er 0.00586504494401 0.66156155017923 0.72095287895221 167.259 > 121 122 Er 0.50586504494401 0.66156155017923 0.72095287895221 167.259 > 121 123 Er 0.49413495505599 0.16156155017923 0.77904712104779 167.259 > 123 124 Er 0.99413495505599 0.16156155017923 0.77904712104779 167.259 > 123 125 Er 0.49413495505599 0.33843844982077 0.27904712104779 167.259 > 125 126 Er 0.99413495505599 0.33843844982077 0.27904712104779 167.259 > 125 127 Er 0.00586504494401 0.83843844982077 0.22095287895221 167.259 > 127 128 Er 0.50586504494401 0.83843844982077 0.22095287895221 167.259 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2556416 0.0000000 -0.1823451 0.0000000 4.8493981 0.0000000 -0.1823080 0.0000000 4.9880155 -------------------------- Born effective charges -------------------------- 1 C -1.6424945 -0.2321484 0.0501770 -0.1255068 -2.4432576 -0.0002187 0.3181758 -0.3018667 -1.8399550 2 C -1.6424945 0.2321484 0.0501770 0.1255068 -2.4432576 0.0002187 0.3181758 0.3018667 -1.8399550 3 C -1.6424945 -0.2321484 0.0501770 -0.1255068 -2.4432576 -0.0002187 0.3181758 -0.3018667 -1.8399550 4 C -1.6424945 0.2321484 0.0501770 0.1255068 -2.4432576 0.0002187 0.3181758 0.3018667 -1.8399550 5 C -1.6492667 0.1539667 0.3458703 0.3582475 -1.9309516 0.0055876 0.0086975 -0.4258971 -2.4780249 6 C -1.6492667 -0.1539667 0.3458703 -0.3582475 -1.9309516 -0.0055876 0.0086975 0.4258971 -2.4780249 7 C -1.6492667 0.1539667 0.3458703 0.3582475 -1.9309516 0.0055876 0.0086975 -0.4258971 -2.4780249 8 C -1.6492667 -0.1539667 0.3458703 -0.3582475 -1.9309516 -0.0055876 0.0086975 0.4258971 -2.4780249 9 Br -1.0146013 0.7607985 0.2684052 0.7897002 -1.5207601 -0.9225491 0.1838416 -0.8200438 -1.4884973 10 Br -1.0146013 -0.7607985 0.2684052 -0.7897002 -1.5207601 0.9225491 0.1838416 0.8200438 -1.4884973 11 Br -1.0146013 0.7607985 0.2684052 0.7897002 -1.5207601 -0.9225491 0.1838416 -0.8200438 -1.4884973 12 Br -1.0146013 -0.7607985 0.2684052 -0.7897002 -1.5207601 0.9225491 0.1838416 0.8200438 -1.4884973 13 Br -0.9695565 0.1690787 0.4471757 0.0832795 -1.1445772 -0.0688229 0.4449041 -0.0753678 -0.7597348 14 Br -0.9695565 -0.1690787 0.4471757 -0.0832795 -1.1445772 0.0688229 0.4449041 0.0753678 -0.7597348 15 Br -0.9695565 0.1690787 0.4471757 0.0832795 -1.1445772 -0.0688229 0.4449041 -0.0753678 -0.7597348 16 Br -0.9695565 -0.1690787 0.4471757 -0.0832795 -1.1445772 0.0688229 0.4449041 0.0753678 -0.7597348 17 Br -0.9726221 0.4912108 -0.2160224 0.4043140 -0.8701753 -0.2381054 -0.3220575 -0.1721233 -1.2112952 18 Br -0.9726221 -0.4912108 -0.2160224 -0.4043140 -0.8701753 0.2381054 -0.3220575 0.1721233 -1.2112952 19 Br -0.9726221 0.4912108 -0.2160224 0.4043140 -0.8701753 -0.2381054 -0.3220575 -0.1721233 -1.2112952 20 Br -0.9726221 -0.4912108 -0.2160224 -0.4043140 -0.8701753 0.2381054 -0.3220575 0.1721233 -1.2112952 21 Br -0.9728260 0.4447333 -0.2289089 0.4431691 -0.9534683 -0.2996190 -0.1760266 -0.3182496 -1.1119115 22 Br -0.9728260 -0.4447333 -0.2289089 -0.4431691 -0.9534683 0.2996190 -0.1760266 0.3182496 -1.1119115 23 Br -0.9728260 0.4447333 -0.2289089 0.4431691 -0.9534683 -0.2996190 -0.1760266 -0.3182496 -1.1119115 24 Br -0.9728260 -0.4447333 -0.2289089 -0.4431691 -0.9534683 0.2996190 -0.1760266 0.3182496 -1.1119115 25 Br -1.0435800 -0.5491960 0.4813891 -0.6992109 -1.9386792 0.4222325 0.5964460 0.5243087 -0.7351196 26 Br -1.0435800 0.5491960 0.4813891 0.6992109 -1.9386792 -0.4222325 0.5964460 -0.5243087 -0.7351196 27 Br -1.0435800 -0.5491960 0.4813891 -0.6992109 -1.9386792 0.4222325 0.5964460 0.5243087 -0.7351196 28 Br -1.0435800 0.5491960 0.4813891 0.6992109 -1.9386792 -0.4222325 0.5964460 -0.5243087 -0.7351196 29 Br -0.7727429 0.3625374 0.2128181 0.3822971 -1.6673743 -0.3915891 0.1934596 -0.3806875 -1.3101711 30 Br -0.7727429 -0.3625374 0.2128181 -0.3822971 -1.6673743 0.3915891 0.1934596 0.3806875 -1.3101711 31 Br -0.7727429 0.3625374 0.2128181 0.3822971 -1.6673743 -0.3915891 0.1934596 -0.3806875 -1.3101711 32 Br -0.7727429 -0.3625374 0.2128181 -0.3822971 -1.6673743 0.3915891 0.1934596 0.3806875 -1.3101711 33 Br -0.9758855 0.3121370 -0.3056624 0.3436394 -0.7901883 -0.0906519 -0.2436911 -0.1773077 -1.0946652 34 Br -0.9758855 -0.3121370 -0.3056624 -0.3436394 -0.7901883 0.0906519 -0.2436911 0.1773077 -1.0946652 35 Br -0.9758855 0.3121370 -0.3056624 0.3436394 -0.7901883 -0.0906519 -0.2436911 -0.1773077 -1.0946652 36 Br -0.9758855 -0.3121370 -0.3056624 -0.3436394 -0.7901883 0.0906519 -0.2436911 0.1773077 -1.0946652 37 Br -0.9844309 0.1088570 -0.6591344 0.0908921 -0.6606088 -0.2876905 -0.9373175 -0.2723277 -2.2008487 38 Br -0.9844309 -0.1088570 -0.6591344 -0.0908921 -0.6606088 0.2876905 -0.9373175 0.2723277 -2.2008487 39 Br -0.9844309 0.1088570 -0.6591344 0.0908921 -0.6606088 -0.2876905 -0.9373175 -0.2723277 -2.2008487 40 Br -0.9844309 -0.1088570 -0.6591344 -0.0908921 -0.6606088 0.2876905 -0.9373175 0.2723277 -2.2008487 41 Br -0.7512222 0.0490480 0.0563712 0.0297888 -0.8733866 0.1113336 0.0265760 0.1005257 -0.9754112 42 Br -0.7512222 -0.0490480 0.0563712 -0.0297888 -0.8733866 -0.1113336 0.0265760 -0.1005257 -0.9754112 43 Br -0.7512222 0.0490480 0.0563712 0.0297888 -0.8733866 0.1113336 0.0265760 0.1005257 -0.9754112 44 Br -0.7512222 -0.0490480 0.0563712 -0.0297888 -0.8733866 -0.1113336 0.0265760 -0.1005257 -0.9754112 45 Er 2.5516430 -0.6203797 -0.4588613 -0.6366481 3.5796892 0.5752253 -0.4525223 0.3841158 2.8070678 46 Er 2.5516430 0.6203797 -0.4588613 0.6366481 3.5796892 -0.5752253 -0.4525223 -0.3841158 2.8070678 47 Er 2.5516430 -0.6203797 -0.4588613 -0.6366481 3.5796892 0.5752253 -0.4525223 0.3841158 2.8070678 48 Er 2.5516430 0.6203797 -0.4588613 0.6366481 3.5796892 -0.5752253 -0.4525223 -0.3841158 2.8070678 49 Er 2.5834296 -0.7394432 -0.3822842 -0.7135823 3.5724571 0.5431310 -0.3925016 0.8387223 3.1650422 50 Er 2.5834296 0.7394432 -0.3822842 0.7135823 3.5724571 -0.5431310 -0.3925016 -0.8387223 3.1650422 51 Er 2.5834296 -0.7394432 -0.3822842 -0.7135823 3.5724571 0.5431310 -0.3925016 0.8387223 3.1650422 52 Er 2.5834296 0.7394432 -0.3822842 0.7135823 3.5724571 -0.5431310 -0.3925016 -0.8387223 3.1650422 53 Er 2.4494616 -0.5564282 0.4379139 -0.4318455 2.4093137 0.3370321 0.8539344 0.1365521 3.8433215 54 Er 2.4494616 0.5564282 0.4379139 0.4318455 2.4093137 -0.3370321 0.8539344 -0.1365521 3.8433215 55 Er 2.4494616 -0.5564282 0.4379139 -0.4318455 2.4093137 0.3370321 0.8539344 0.1365521 3.8433215 56 Er 2.4494616 0.5564282 0.4379139 0.4318455 2.4093137 -0.3370321 0.8539344 -0.1365521 3.8433215 57 Er 1.9155051 -0.3621871 0.1454661 -0.3395863 2.1182811 0.5364906 0.1896397 0.4663058 2.5918124 58 Er 1.9155051 0.3621871 0.1454661 0.3395863 2.1182811 -0.5364906 0.1896397 -0.4663058 2.5918124 59 Er 1.9155051 -0.3621871 0.1454661 -0.3395863 2.1182811 0.5364906 0.1896397 0.4663058 2.5918124 60 Er 1.9155051 0.3621871 0.1454661 0.3395863 2.1182811 -0.5364906 0.1896397 -0.4663058 2.5918124 61 Er 2.2491892 -0.7135295 -0.1947131 -0.7266185 3.1136862 0.9066624 -0.2915583 0.9347435 2.7983906 62 Er 2.2491892 0.7135295 -0.1947131 0.7266185 3.1136862 -0.9066624 -0.2915583 -0.9347435 2.7983906 63 Er 2.2491892 -0.7135295 -0.1947131 -0.7266185 3.1136862 0.9066624 -0.2915583 0.9347435 2.7983906 64 Er 2.2491892 0.7135295 -0.1947131 0.7266185 3.1136862 -0.9066624 -0.2915583 -0.9347435 2.7983906 ---------------------------------------------------------------------------- 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] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] 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] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] 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] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 89, 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] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 105, 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] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] 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 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:08:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:08:44]------------------------- 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): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.891063390072153 0.000000000000000 0.000000000000000 b 0.000000000000000 16.087519010000001 0.000000000000000 c -6.977257635367944 0.000000000000000 11.141274179681506 Atomic positions (fractional): 1 C 0.12694184303980 0.58921895070139 0.61819930278185 12.011 2 C 0.87305815696020 0.08921895070139 0.88180069721815 12.011 3 C 0.87305815696020 0.41078104929861 0.38180069721815 12.011 4 C 0.12694184303980 0.91078104929861 0.11819930278185 12.011 5 C 0.92735958550257 0.02932607922174 0.83046054017335 12.011 6 C 0.07264041449743 0.52932607922174 0.66953945982665 12.011 7 C 0.07264041449743 0.97067392077826 0.16953945982665 12.011 8 C 0.92735958550257 0.47067392077826 0.33046054017335 12.011 9 Br 0.30486449890314 0.68252768678691 0.94010344876166 79.904 10 Br 0.69513550109686 0.18252768678691 0.55989655123834 79.904 11 Br 0.69513550109686 0.31747231321309 0.05989655123834 79.904 12 Br 0.30486449890314 0.81747231321309 0.44010344876166 79.904 13 Br 0.91060662754723 0.56675365455344 0.84720336841204 79.904 14 Br 0.08939337245277 0.06675365455344 0.65279663158796 79.904 15 Br 0.08939337245277 0.43324634544656 0.15279663158796 79.904 16 Br 0.91060662754723 0.93324634544656 0.34720336841204 79.904 17 Br 0.46995879261429 0.43790920465903 0.73759791607366 79.904 18 Br 0.53004120738572 0.93790920465903 0.76240208392634 79.904 19 Br 0.53004120738572 0.56209079534097 0.26240208392634 79.904 20 Br 0.46995879261429 0.06209079534097 0.23759791607366 79.904 21 Br 0.71437115188552 0.67210316445283 0.53029935560527 79.904 22 Br 0.28562884811448 0.17210316445283 0.96970064439473 79.904 23 Br 0.28562884811448 0.32789683554718 0.46970064439473 79.904 24 Br 0.71437115188552 0.82789683554717 0.03029935560527 79.904 25 Br 0.09320343158549 0.69197113251750 0.13860092150475 79.904 26 Br 0.90679656841451 0.19197113251750 0.36139907849525 79.904 27 Br 0.90679656841451 0.30802886748250 0.86139907849525 79.904 28 Br 0.09320343158549 0.80802886748250 0.63860092150475 79.904 29 Br 0.91505816078927 0.79842588665945 0.82636633607490 79.904 30 Br 0.08494183921073 0.29842588665945 0.67363366392510 79.904 31 Br 0.08494183921073 0.20157411334055 0.17363366392510 79.904 32 Br 0.91505816078927 0.70157411334055 0.32636633607490 79.904 33 Br 0.50475936183666 0.81737123618950 0.25450610994069 79.904 34 Br 0.49524063816334 0.31737123618949 0.24549389005931 79.904 35 Br 0.49524063816334 0.18262876381050 0.74549389005931 79.904 36 Br 0.50475936183666 0.68262876381050 0.75450610994069 79.904 37 Br 0.67843841325548 0.94121799350585 0.53957907020147 79.904 38 Br 0.32156158674452 0.44121799350585 0.96042092979853 79.904 39 Br 0.32156158674452 0.05878200649415 0.46042092979853 79.904 40 Br 0.67843841325548 0.55878200649415 0.03957907020147 79.904 41 Br 0.30027924386529 0.92968155984682 0.94186085669629 79.904 42 Br 0.69972075613471 0.42968155984682 0.55813914330371 79.904 43 Br 0.69972075613471 0.07031844015318 0.05813914330372 79.904 44 Br 0.30027924386529 0.57031844015318 0.44186085669628 79.904 45 Er 0.78817838478575 0.18785811123867 0.94645146464528 167.259 46 Er 0.21182161521425 0.68785811123867 0.55354853535472 167.259 47 Er 0.21182161521425 0.81214188876133 0.05354853535472 167.259 48 Er 0.78817838478575 0.31214188876133 0.44645146464528 167.259 49 Er 0.00864640195651 0.05749616246329 0.26379118971067 167.259 50 Er 0.99135359804349 0.55749616246329 0.23620881028933 167.259 51 Er 0.99135359804349 0.94250383753671 0.73620881028933 167.259 52 Er 0.00864640195651 0.44250383753671 0.76379118971067 167.259 53 Er 0.35799710435611 0.55882585593109 0.81242253547165 167.259 54 Er 0.64200289564389 0.05882585593109 0.68757746452835 167.259 55 Er 0.64200289564389 0.44117414406891 0.18757746452835 167.259 56 Er 0.35799710435611 0.94117414406891 0.31242253547165 167.259 57 Er 0.83739678463905 0.53883558377632 0.46550941578318 167.259 58 Er 0.16260321536095 0.03883558377632 0.03449058421682 167.259 59 Er 0.16260321536095 0.46116441622368 0.53449058421682 167.259 60 Er 0.83739678463905 0.96116441622368 0.96550941578318 167.259 61 Er 0.01173008988802 0.66156155017923 0.72095287895221 167.259 62 Er 0.98826991011198 0.16156155017923 0.77904712104779 167.259 63 Er 0.98826991011198 0.33843844982077 0.27904712104779 167.259 64 Er 0.01173008988802 0.83843844982077 0.22095287895221 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.782126780144306 0.000000000000000 0.000000000000000 b 0.000000000000000 16.087519010000001 0.000000000000000 c -6.977257635367944 0.000000000000000 11.141274179681506 Atomic positions (fractional): 1 C 0.06347092151990 0.58921895070139 0.61819930278185 12.011 > 1 2 C 0.56347092151990 0.58921895070139 0.61819930278185 12.011 > 1 3 C 0.43652907848010 0.08921895070139 0.88180069721815 12.011 > 3 4 C 0.93652907848010 0.08921895070139 0.88180069721815 12.011 > 3 5 C 0.43652907848010 0.41078104929861 0.38180069721815 12.011 > 5 6 C 0.93652907848010 0.41078104929861 0.38180069721815 12.011 > 5 7 C 0.06347092151990 0.91078104929861 0.11819930278185 12.011 > 7 8 C 0.56347092151990 0.91078104929861 0.11819930278185 12.011 > 7 9 C 0.46367979275129 0.02932607922174 0.83046054017335 12.011 > 9 10 C 0.96367979275129 0.02932607922174 0.83046054017335 12.011 > 9 11 C 0.03632020724871 0.52932607922174 0.66953945982665 12.011 > 11 12 C 0.53632020724871 0.52932607922174 0.66953945982665 12.011 > 11 13 C 0.03632020724871 0.97067392077826 0.16953945982665 12.011 > 13 14 C 0.53632020724871 0.97067392077826 0.16953945982665 12.011 > 13 15 C 0.46367979275129 0.47067392077826 0.33046054017335 12.011 > 15 16 C 0.96367979275129 0.47067392077826 0.33046054017335 12.011 > 15 17 Br 0.15243224945157 0.68252768678691 0.94010344876166 79.904 > 17 18 Br 0.65243224945157 0.68252768678691 0.94010344876166 79.904 > 17 19 Br 0.34756775054843 0.18252768678691 0.55989655123834 79.904 > 19 20 Br 0.84756775054843 0.18252768678691 0.55989655123834 79.904 > 19 21 Br 0.34756775054843 0.31747231321309 0.05989655123834 79.904 > 21 22 Br 0.84756775054843 0.31747231321309 0.05989655123834 79.904 > 21 23 Br 0.15243224945157 0.81747231321309 0.44010344876166 79.904 > 23 24 Br 0.65243224945157 0.81747231321309 0.44010344876166 79.904 > 23 25 Br 0.45530331377361 0.56675365455344 0.84720336841204 79.904 > 25 26 Br 0.95530331377361 0.56675365455344 0.84720336841204 79.904 > 25 27 Br 0.04469668622639 0.06675365455344 0.65279663158796 79.904 > 27 28 Br 0.54469668622639 0.06675365455344 0.65279663158796 79.904 > 27 29 Br 0.04469668622639 0.43324634544656 0.15279663158796 79.904 > 29 30 Br 0.54469668622639 0.43324634544656 0.15279663158796 79.904 > 29 31 Br 0.45530331377361 0.93324634544656 0.34720336841204 79.904 > 31 32 Br 0.95530331377361 0.93324634544656 0.34720336841204 79.904 > 31 33 Br 0.23497939630714 0.43790920465903 0.73759791607366 79.904 > 33 34 Br 0.73497939630714 0.43790920465903 0.73759791607366 79.904 > 33 35 Br 0.26502060369286 0.93790920465903 0.76240208392634 79.904 > 35 36 Br 0.76502060369286 0.93790920465903 0.76240208392634 79.904 > 35 37 Br 0.26502060369286 0.56209079534097 0.26240208392634 79.904 > 37 38 Br 0.76502060369286 0.56209079534097 0.26240208392634 79.904 > 37 39 Br 0.23497939630714 0.06209079534097 0.23759791607366 79.904 > 39 40 Br 0.73497939630714 0.06209079534097 0.23759791607366 79.904 > 39 41 Br 0.35718557594276 0.67210316445283 0.53029935560527 79.904 > 41 42 Br 0.85718557594276 0.67210316445283 0.53029935560527 79.904 > 41 43 Br 0.14281442405724 0.17210316445283 0.96970064439473 79.904 > 43 44 Br 0.64281442405724 0.17210316445283 0.96970064439473 79.904 > 43 45 Br 0.14281442405724 0.32789683554718 0.46970064439473 79.904 > 45 46 Br 0.64281442405724 0.32789683554718 0.46970064439473 79.904 > 45 47 Br 0.35718557594276 0.82789683554717 0.03029935560527 79.904 > 47 48 Br 0.85718557594276 0.82789683554717 0.03029935560527 79.904 > 47 49 Br 0.04660171579275 0.69197113251750 0.13860092150475 79.904 > 49 50 Br 0.54660171579275 0.69197113251750 0.13860092150475 79.904 > 49 51 Br 0.45339828420725 0.19197113251750 0.36139907849525 79.904 > 51 52 Br 0.95339828420725 0.19197113251750 0.36139907849525 79.904 > 51 53 Br 0.45339828420725 0.30802886748250 0.86139907849525 79.904 > 53 54 Br 0.95339828420725 0.30802886748250 0.86139907849525 79.904 > 53 55 Br 0.04660171579275 0.80802886748250 0.63860092150475 79.904 > 55 56 Br 0.54660171579275 0.80802886748250 0.63860092150475 79.904 > 55 57 Br 0.45752908039463 0.79842588665945 0.82636633607490 79.904 > 57 58 Br 0.95752908039463 0.79842588665945 0.82636633607490 79.904 > 57 59 Br 0.04247091960537 0.29842588665945 0.67363366392510 79.904 > 59 60 Br 0.54247091960537 0.29842588665945 0.67363366392510 79.904 > 59 61 Br 0.04247091960537 0.20157411334055 0.17363366392510 79.904 > 61 62 Br 0.54247091960537 0.20157411334055 0.17363366392510 79.904 > 61 63 Br 0.45752908039463 0.70157411334055 0.32636633607490 79.904 > 63 64 Br 0.95752908039463 0.70157411334055 0.32636633607490 79.904 > 63 65 Br 0.25237968091833 0.81737123618950 0.25450610994069 79.904 > 65 66 Br 0.75237968091833 0.81737123618950 0.25450610994069 79.904 > 65 67 Br 0.24762031908167 0.31737123618949 0.24549389005931 79.904 > 67 68 Br 0.74762031908167 0.31737123618949 0.24549389005931 79.904 > 67 69 Br 0.24762031908167 0.18262876381050 0.74549389005931 79.904 > 69 70 Br 0.74762031908167 0.18262876381050 0.74549389005931 79.904 > 69 71 Br 0.25237968091833 0.68262876381050 0.75450610994069 79.904 > 71 72 Br 0.75237968091833 0.68262876381050 0.75450610994069 79.904 > 71 73 Br 0.33921920662774 0.94121799350585 0.53957907020147 79.904 > 73 74 Br 0.83921920662774 0.94121799350585 0.53957907020147 79.904 > 73 75 Br 0.16078079337226 0.44121799350585 0.96042092979853 79.904 > 75 76 Br 0.66078079337226 0.44121799350585 0.96042092979853 79.904 > 75 77 Br 0.16078079337226 0.05878200649415 0.46042092979853 79.904 > 77 78 Br 0.66078079337226 0.05878200649415 0.46042092979853 79.904 > 77 79 Br 0.33921920662774 0.55878200649415 0.03957907020147 79.904 > 79 80 Br 0.83921920662774 0.55878200649415 0.03957907020147 79.904 > 79 81 Br 0.15013962193264 0.92968155984682 0.94186085669629 79.904 > 81 82 Br 0.65013962193264 0.92968155984682 0.94186085669629 79.904 > 81 83 Br 0.34986037806736 0.42968155984682 0.55813914330371 79.904 > 83 84 Br 0.84986037806736 0.42968155984682 0.55813914330371 79.904 > 83 85 Br 0.34986037806736 0.07031844015318 0.05813914330372 79.904 > 85 86 Br 0.84986037806736 0.07031844015318 0.05813914330372 79.904 > 85 87 Br 0.15013962193264 0.57031844015318 0.44186085669628 79.904 > 87 88 Br 0.65013962193264 0.57031844015318 0.44186085669628 79.904 > 87 89 Er 0.39408919239288 0.18785811123867 0.94645146464528 167.259 > 89 90 Er 0.89408919239288 0.18785811123867 0.94645146464528 167.259 > 89 91 Er 0.10591080760712 0.68785811123867 0.55354853535472 167.259 > 91 92 Er 0.60591080760712 0.68785811123867 0.55354853535472 167.259 > 91 93 Er 0.10591080760712 0.81214188876133 0.05354853535472 167.259 > 93 94 Er 0.60591080760712 0.81214188876133 0.05354853535472 167.259 > 93 95 Er 0.39408919239288 0.31214188876133 0.44645146464528 167.259 > 95 96 Er 0.89408919239288 0.31214188876133 0.44645146464528 167.259 > 95 97 Er 0.00432320097826 0.05749616246329 0.26379118971067 167.259 > 97 98 Er 0.50432320097826 0.05749616246329 0.26379118971067 167.259 > 97 99 Er 0.49567679902174 0.55749616246329 0.23620881028933 167.259 > 99 100 Er 0.99567679902174 0.55749616246329 0.23620881028933 167.259 > 99 101 Er 0.49567679902174 0.94250383753671 0.73620881028933 167.259 > 101 102 Er 0.99567679902174 0.94250383753671 0.73620881028933 167.259 > 101 103 Er 0.00432320097826 0.44250383753671 0.76379118971067 167.259 > 103 104 Er 0.50432320097826 0.44250383753671 0.76379118971067 167.259 > 103 105 Er 0.17899855217805 0.55882585593109 0.81242253547165 167.259 > 105 106 Er 0.67899855217805 0.55882585593109 0.81242253547165 167.259 > 105 107 Er 0.32100144782195 0.05882585593109 0.68757746452835 167.259 > 107 108 Er 0.82100144782195 0.05882585593109 0.68757746452835 167.259 > 107 109 Er 0.32100144782195 0.44117414406891 0.18757746452835 167.259 > 109 110 Er 0.82100144782195 0.44117414406891 0.18757746452835 167.259 > 109 111 Er 0.17899855217805 0.94117414406891 0.31242253547165 167.259 > 111 112 Er 0.67899855217805 0.94117414406891 0.31242253547165 167.259 > 111 113 Er 0.41869839231952 0.53883558377632 0.46550941578318 167.259 > 113 114 Er 0.91869839231952 0.53883558377632 0.46550941578318 167.259 > 113 115 Er 0.08130160768048 0.03883558377632 0.03449058421682 167.259 > 115 116 Er 0.58130160768048 0.03883558377632 0.03449058421682 167.259 > 115 117 Er 0.08130160768048 0.46116441622368 0.53449058421682 167.259 > 117 118 Er 0.58130160768048 0.46116441622368 0.53449058421682 167.259 > 117 119 Er 0.41869839231952 0.96116441622368 0.96550941578318 167.259 > 119 120 Er 0.91869839231952 0.96116441622368 0.96550941578318 167.259 > 119 121 Er 0.00586504494401 0.66156155017923 0.72095287895221 167.259 > 121 122 Er 0.50586504494401 0.66156155017923 0.72095287895221 167.259 > 121 123 Er 0.49413495505599 0.16156155017923 0.77904712104779 167.259 > 123 124 Er 0.99413495505599 0.16156155017923 0.77904712104779 167.259 > 123 125 Er 0.49413495505599 0.33843844982077 0.27904712104779 167.259 > 125 126 Er 0.99413495505599 0.33843844982077 0.27904712104779 167.259 > 125 127 Er 0.00586504494401 0.83843844982077 0.22095287895221 167.259 > 127 128 Er 0.50586504494401 0.83843844982077 0.22095287895221 167.259 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2556416 0.0000000 -0.1823451 0.0000000 4.8493981 0.0000000 -0.1823080 0.0000000 4.9880155 -------------------------- Born effective charges -------------------------- 1 C -1.6424945 -0.2321484 0.0501770 -0.1255068 -2.4432576 -0.0002187 0.3181758 -0.3018667 -1.8399550 2 C -1.6424945 0.2321484 0.0501770 0.1255068 -2.4432576 0.0002187 0.3181758 0.3018667 -1.8399550 3 C -1.6424945 -0.2321484 0.0501770 -0.1255068 -2.4432576 -0.0002187 0.3181758 -0.3018667 -1.8399550 4 C -1.6424945 0.2321484 0.0501770 0.1255068 -2.4432576 0.0002187 0.3181758 0.3018667 -1.8399550 5 C -1.6492667 0.1539667 0.3458703 0.3582475 -1.9309516 0.0055876 0.0086975 -0.4258971 -2.4780249 6 C -1.6492667 -0.1539667 0.3458703 -0.3582475 -1.9309516 -0.0055876 0.0086975 0.4258971 -2.4780249 7 C -1.6492667 0.1539667 0.3458703 0.3582475 -1.9309516 0.0055876 0.0086975 -0.4258971 -2.4780249 8 C -1.6492667 -0.1539667 0.3458703 -0.3582475 -1.9309516 -0.0055876 0.0086975 0.4258971 -2.4780249 9 Br -1.0146013 0.7607985 0.2684052 0.7897002 -1.5207601 -0.9225491 0.1838416 -0.8200438 -1.4884973 10 Br -1.0146013 -0.7607985 0.2684052 -0.7897002 -1.5207601 0.9225491 0.1838416 0.8200438 -1.4884973 11 Br -1.0146013 0.7607985 0.2684052 0.7897002 -1.5207601 -0.9225491 0.1838416 -0.8200438 -1.4884973 12 Br -1.0146013 -0.7607985 0.2684052 -0.7897002 -1.5207601 0.9225491 0.1838416 0.8200438 -1.4884973 13 Br -0.9695565 0.1690787 0.4471757 0.0832795 -1.1445772 -0.0688229 0.4449041 -0.0753678 -0.7597348 14 Br -0.9695565 -0.1690787 0.4471757 -0.0832795 -1.1445772 0.0688229 0.4449041 0.0753678 -0.7597348 15 Br -0.9695565 0.1690787 0.4471757 0.0832795 -1.1445772 -0.0688229 0.4449041 -0.0753678 -0.7597348 16 Br -0.9695565 -0.1690787 0.4471757 -0.0832795 -1.1445772 0.0688229 0.4449041 0.0753678 -0.7597348 17 Br -0.9726221 0.4912108 -0.2160224 0.4043140 -0.8701753 -0.2381054 -0.3220575 -0.1721233 -1.2112952 18 Br -0.9726221 -0.4912108 -0.2160224 -0.4043140 -0.8701753 0.2381054 -0.3220575 0.1721233 -1.2112952 19 Br -0.9726221 0.4912108 -0.2160224 0.4043140 -0.8701753 -0.2381054 -0.3220575 -0.1721233 -1.2112952 20 Br -0.9726221 -0.4912108 -0.2160224 -0.4043140 -0.8701753 0.2381054 -0.3220575 0.1721233 -1.2112952 21 Br -0.9728260 0.4447333 -0.2289089 0.4431691 -0.9534683 -0.2996190 -0.1760266 -0.3182496 -1.1119115 22 Br -0.9728260 -0.4447333 -0.2289089 -0.4431691 -0.9534683 0.2996190 -0.1760266 0.3182496 -1.1119115 23 Br -0.9728260 0.4447333 -0.2289089 0.4431691 -0.9534683 -0.2996190 -0.1760266 -0.3182496 -1.1119115 24 Br -0.9728260 -0.4447333 -0.2289089 -0.4431691 -0.9534683 0.2996190 -0.1760266 0.3182496 -1.1119115 25 Br -1.0435800 -0.5491960 0.4813891 -0.6992109 -1.9386792 0.4222325 0.5964460 0.5243087 -0.7351196 26 Br -1.0435800 0.5491960 0.4813891 0.6992109 -1.9386792 -0.4222325 0.5964460 -0.5243087 -0.7351196 27 Br -1.0435800 -0.5491960 0.4813891 -0.6992109 -1.9386792 0.4222325 0.5964460 0.5243087 -0.7351196 28 Br -1.0435800 0.5491960 0.4813891 0.6992109 -1.9386792 -0.4222325 0.5964460 -0.5243087 -0.7351196 29 Br -0.7727429 0.3625374 0.2128181 0.3822971 -1.6673743 -0.3915891 0.1934596 -0.3806875 -1.3101711 30 Br -0.7727429 -0.3625374 0.2128181 -0.3822971 -1.6673743 0.3915891 0.1934596 0.3806875 -1.3101711 31 Br -0.7727429 0.3625374 0.2128181 0.3822971 -1.6673743 -0.3915891 0.1934596 -0.3806875 -1.3101711 32 Br -0.7727429 -0.3625374 0.2128181 -0.3822971 -1.6673743 0.3915891 0.1934596 0.3806875 -1.3101711 33 Br -0.9758855 0.3121370 -0.3056624 0.3436394 -0.7901883 -0.0906519 -0.2436911 -0.1773077 -1.0946652 34 Br -0.9758855 -0.3121370 -0.3056624 -0.3436394 -0.7901883 0.0906519 -0.2436911 0.1773077 -1.0946652 35 Br -0.9758855 0.3121370 -0.3056624 0.3436394 -0.7901883 -0.0906519 -0.2436911 -0.1773077 -1.0946652 36 Br -0.9758855 -0.3121370 -0.3056624 -0.3436394 -0.7901883 0.0906519 -0.2436911 0.1773077 -1.0946652 37 Br -0.9844309 0.1088570 -0.6591344 0.0908921 -0.6606088 -0.2876905 -0.9373175 -0.2723277 -2.2008487 38 Br -0.9844309 -0.1088570 -0.6591344 -0.0908921 -0.6606088 0.2876905 -0.9373175 0.2723277 -2.2008487 39 Br -0.9844309 0.1088570 -0.6591344 0.0908921 -0.6606088 -0.2876905 -0.9373175 -0.2723277 -2.2008487 40 Br -0.9844309 -0.1088570 -0.6591344 -0.0908921 -0.6606088 0.2876905 -0.9373175 0.2723277 -2.2008487 41 Br -0.7512222 0.0490480 0.0563712 0.0297888 -0.8733866 0.1113336 0.0265760 0.1005257 -0.9754112 42 Br -0.7512222 -0.0490480 0.0563712 -0.0297888 -0.8733866 -0.1113336 0.0265760 -0.1005257 -0.9754112 43 Br -0.7512222 0.0490480 0.0563712 0.0297888 -0.8733866 0.1113336 0.0265760 0.1005257 -0.9754112 44 Br -0.7512222 -0.0490480 0.0563712 -0.0297888 -0.8733866 -0.1113336 0.0265760 -0.1005257 -0.9754112 45 Er 2.5516430 -0.6203797 -0.4588613 -0.6366481 3.5796892 0.5752253 -0.4525223 0.3841158 2.8070678 46 Er 2.5516430 0.6203797 -0.4588613 0.6366481 3.5796892 -0.5752253 -0.4525223 -0.3841158 2.8070678 47 Er 2.5516430 -0.6203797 -0.4588613 -0.6366481 3.5796892 0.5752253 -0.4525223 0.3841158 2.8070678 48 Er 2.5516430 0.6203797 -0.4588613 0.6366481 3.5796892 -0.5752253 -0.4525223 -0.3841158 2.8070678 49 Er 2.5834296 -0.7394432 -0.3822842 -0.7135823 3.5724571 0.5431310 -0.3925016 0.8387223 3.1650422 50 Er 2.5834296 0.7394432 -0.3822842 0.7135823 3.5724571 -0.5431310 -0.3925016 -0.8387223 3.1650422 51 Er 2.5834296 -0.7394432 -0.3822842 -0.7135823 3.5724571 0.5431310 -0.3925016 0.8387223 3.1650422 52 Er 2.5834296 0.7394432 -0.3822842 0.7135823 3.5724571 -0.5431310 -0.3925016 -0.8387223 3.1650422 53 Er 2.4494616 -0.5564282 0.4379139 -0.4318455 2.4093137 0.3370321 0.8539344 0.1365521 3.8433215 54 Er 2.4494616 0.5564282 0.4379139 0.4318455 2.4093137 -0.3370321 0.8539344 -0.1365521 3.8433215 55 Er 2.4494616 -0.5564282 0.4379139 -0.4318455 2.4093137 0.3370321 0.8539344 0.1365521 3.8433215 56 Er 2.4494616 0.5564282 0.4379139 0.4318455 2.4093137 -0.3370321 0.8539344 -0.1365521 3.8433215 57 Er 1.9155051 -0.3621871 0.1454661 -0.3395863 2.1182811 0.5364906 0.1896397 0.4663058 2.5918124 58 Er 1.9155051 0.3621871 0.1454661 0.3395863 2.1182811 -0.5364906 0.1896397 -0.4663058 2.5918124 59 Er 1.9155051 -0.3621871 0.1454661 -0.3395863 2.1182811 0.5364906 0.1896397 0.4663058 2.5918124 60 Er 1.9155051 0.3621871 0.1454661 0.3395863 2.1182811 -0.5364906 0.1896397 -0.4663058 2.5918124 61 Er 2.2491892 -0.7135295 -0.1947131 -0.7266185 3.1136862 0.9066624 -0.2915583 0.9347435 2.7983906 62 Er 2.2491892 0.7135295 -0.1947131 0.7266185 3.1136862 -0.9066624 -0.2915583 -0.9347435 2.7983906 63 Er 2.2491892 -0.7135295 -0.1947131 -0.7266185 3.1136862 0.9066624 -0.2915583 0.9347435 2.7983906 64 Er 2.2491892 0.7135295 -0.1947131 0.7266185 3.1136862 -0.9066624 -0.2915583 -0.9347435 2.7983906 ---------------------------------------------------------------------------- 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 (xy) 0.00000000 (xy) --------------------------- 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 ... [ 6 3 4 ] 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: 301, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/28) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 28 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 0.623 ( 0.000 0.000 0.000) 0.000 0.719 ( 0.000 0.000 0.000) 0.000 0.857 ( 0.000 0.000 0.000) 0.000 0.926 ( 0.000 0.000 0.000) 0.000 0.942 ( 0.000 0.000 0.000) 0.000 0.984 ( 0.000 0.000 0.000) 0.000 0.985 ( 0.000 0.000 0.000) 0.000 1.029 ( 0.000 0.000 0.000) 0.000 1.068 ( 0.000 0.000 0.000) 0.000 1.135 ( 0.000 0.000 0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.213 ( 0.000 0.000 0.000) 0.000 1.225 ( 0.000 0.000 0.000) 0.000 1.226 ( 0.000 0.000 0.000) 0.000 1.384 ( 0.000 0.000 0.000) 0.000 1.395 ( 0.000 0.000 0.000) 0.000 1.417 ( 0.000 0.000 0.000) 0.000 1.460 ( 0.000 0.000 0.000) 0.000 1.488 ( 0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.514 ( 0.000 0.000 0.000) 0.000 1.566 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.656 ( 0.000 0.000 0.000) 0.000 1.657 ( 0.000 0.000 0.000) 0.000 1.698 ( 0.000 0.000 0.000) 0.000 1.701 ( 0.000 0.000 0.000) 0.000 1.714 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.773 ( 0.000 0.000 0.000) 0.000 1.794 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.843 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 1.891 ( 0.000 0.000 0.000) 0.000 1.921 ( 0.000 0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 1.988 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.089 ( 0.000 0.000 0.000) 0.000 2.108 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.128 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.149 ( 0.000 0.000 0.000) 0.000 2.165 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.331 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.495 ( 0.000 0.000 0.000) 0.000 2.570 ( 0.000 0.000 0.000) 0.000 2.595 ( 0.000 0.000 0.000) 0.000 2.601 ( 0.000 0.000 0.000) 0.000 2.642 ( 0.000 0.000 0.000) 0.000 2.685 ( 0.000 0.000 0.000) 0.000 2.710 ( 0.000 0.000 0.000) 0.000 2.757 ( 0.000 0.000 0.000) 0.000 2.789 ( 0.000 0.000 0.000) 0.000 2.846 ( 0.000 0.000 0.000) 0.000 2.931 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.053 ( 0.000 0.000 0.000) 0.000 3.057 ( 0.000 0.000 0.000) 0.000 3.148 ( 0.000 0.000 0.000) 0.000 3.152 ( 0.000 0.000 0.000) 0.000 3.167 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.256 ( 0.000 0.000 0.000) 0.000 3.260 ( 0.000 0.000 0.000) 0.000 3.269 ( 0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 3.360 ( 0.000 0.000 0.000) 0.000 3.372 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.465 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.488 ( 0.000 0.000 0.000) 0.000 3.503 ( 0.000 0.000 0.000) 0.000 3.520 ( 0.000 0.000 0.000) 0.000 3.549 ( 0.000 0.000 0.000) 0.000 3.568 ( 0.000 0.000 0.000) 0.000 3.594 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 3.681 ( 0.000 0.000 0.000) 0.000 3.683 ( 0.000 0.000 0.000) 0.000 3.758 ( 0.000 0.000 0.000) 0.000 3.770 ( 0.000 0.000 0.000) 0.000 3.836 ( 0.000 0.000 0.000) 0.000 3.890 ( 0.000 0.000 0.000) 0.000 3.928 ( 0.000 0.000 0.000) 0.000 3.955 ( 0.000 0.000 0.000) 0.000 3.961 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 4.023 ( 0.000 0.000 0.000) 0.000 4.061 ( 0.000 0.000 0.000) 0.000 4.074 ( 0.000 0.000 0.000) 0.000 4.100 ( 0.000 0.000 0.000) 0.000 4.111 ( 0.000 0.000 0.000) 0.000 4.133 ( 0.000 0.000 0.000) 0.000 4.133 ( 0.000 0.000 0.000) 0.000 4.172 ( 0.000 0.000 0.000) 0.000 4.173 ( 0.000 0.000 0.000) 0.000 4.186 ( 0.000 0.000 0.000) 0.000 4.207 ( 0.000 0.000 0.000) 0.000 4.227 ( 0.000 0.000 0.000) 0.000 4.250 ( 0.000 0.000 0.000) 0.000 4.273 ( 0.000 0.000 0.000) 0.000 4.289 ( 0.000 0.000 0.000) 0.000 4.320 ( 0.000 0.000 0.000) 0.000 4.345 ( 0.000 0.000 0.000) 0.000 4.370 ( 0.000 0.000 0.000) 0.000 4.448 ( 0.000 0.000 0.000) 0.000 4.459 ( 0.000 0.000 0.000) 0.000 4.471 ( 0.000 0.000 0.000) 0.000 4.521 ( 0.000 0.000 0.000) 0.000 4.534 ( 0.000 0.000 0.000) 0.000 4.547 ( 0.000 0.000 0.000) 0.000 4.566 ( 0.000 0.000 0.000) 0.000 4.615 ( 0.000 0.000 0.000) 0.000 4.626 ( 0.000 0.000 0.000) 0.000 4.646 ( 0.000 0.000 0.000) 0.000 4.647 ( 0.000 0.000 0.000) 0.000 4.717 ( 0.000 0.000 0.000) 0.000 4.780 ( 0.000 0.000 0.000) 0.000 4.793 ( 0.000 0.000 0.000) 0.000 4.825 ( 0.000 0.000 0.000) 0.000 4.902 ( 0.000 0.000 0.000) 0.000 4.989 ( 0.000 0.000 0.000) 0.000 5.013 ( 0.000 0.000 0.000) 0.000 5.072 ( 0.000 0.000 0.000) 0.000 5.109 ( 0.000 0.000 0.000) 0.000 5.180 ( 0.000 0.000 0.000) 0.000 5.285 ( 0.000 0.000 0.000) 0.000 5.298 ( 0.000 0.000 0.000) 0.000 5.317 ( 0.000 0.000 0.000) 0.000 5.434 ( 0.000 0.000 0.000) 0.000 5.440 ( 0.000 0.000 0.000) 0.000 5.479 ( 0.000 0.000 0.000) 0.000 5.560 ( 0.000 0.000 0.000) 0.000 5.574 ( 0.000 0.000 0.000) 0.000 5.584 ( 0.000 0.000 0.000) 0.000 5.613 ( 0.000 0.000 0.000) 0.000 5.616 ( 0.000 0.000 0.000) 0.000 5.649 ( 0.000 0.000 0.000) 0.000 5.664 ( 0.000 0.000 0.000) 0.000 5.804 ( 0.000 0.000 0.000) 0.000 5.933 ( 0.000 0.000 0.000) 0.000 5.948 ( 0.000 0.000 0.000) 0.000 5.962 ( 0.000 0.000 0.000) 0.000 5.998 ( 0.000 0.000 0.000) 0.000 6.276 ( 0.000 0.000 0.000) 0.000 6.351 ( 0.000 0.000 0.000) 0.000 12.532 ( 0.000 0.000 0.000) 0.000 12.556 ( 0.000 0.000 0.000) 0.000 12.816 ( 0.000 0.000 0.000) 0.000 12.846 ( 0.000 0.000 0.000) 0.000 13.045 ( 0.000 0.000 0.000) 0.000 13.188 ( 0.000 0.000 0.000) 0.000 13.742 ( 0.000 0.000 0.000) 0.000 13.814 ( 0.000 0.000 0.000) 0.000 13.861 ( 0.000 0.000 0.000) 0.000 13.868 ( 0.000 0.000 0.000) 0.000 14.387 ( 0.000 0.000 0.000) 0.000 14.413 ( 0.000 0.000 0.000) 0.000 14.702 ( 0.000 0.000 0.000) 0.000 14.713 ( 0.000 0.000 0.000) 0.000 15.796 ( 0.000 0.000 0.000) 0.000 15.838 ( 0.000 0.000 0.000) 0.000 18.383 ( 0.000 0.000 0.000) 0.000 18.522 ( 0.000 0.000 0.000) 0.000 18.599 ( 0.000 0.000 0.000) 0.000 18.808 ( 0.000 0.000 0.000) 0.000 36.586 ( 0.000 0.000 0.000) 0.000 36.586 ( 0.000 0.000 0.000) 0.000 36.791 ( 0.000 0.000 0.000) 0.000 36.812 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/28) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.226 ( 7.745 0.000 7.972) 11.115 0.228 ( 8.760 0.000 6.395) 10.846 0.407 ( 8.136 0.000 23.239) 24.622 0.666 ( 0.392 0.000 5.029) 5.044 0.731 ( 0.830 0.000 0.654) 1.057 0.843 ( 1.115 0.000 -0.971) 1.479 0.885 ( -2.061 0.000 -4.794) 5.218 0.923 ( 0.616 0.000 -1.711) 1.818 0.955 ( -3.188 0.000 -5.481) 6.340 0.999 ( 0.495 0.000 5.102) 5.125 1.047 ( 0.949 0.000 2.392) 2.574 1.077 ( 0.115 0.000 -0.665) 0.675 1.109 ( -1.209 0.000 -2.228) 2.535 1.154 ( -0.993 0.000 -2.740) 2.914 1.197 ( -0.224 0.000 -2.672) 2.681 1.231 ( 0.036 0.000 0.913) 0.913 1.236 ( 0.903 0.000 2.738) 2.883 1.242 ( 0.984 0.000 0.919) 1.347 1.391 ( -0.060 0.000 1.609) 1.610 1.425 ( 1.082 0.000 0.920) 1.420 1.442 ( 0.918 0.000 2.171) 2.357 1.463 ( 0.506 0.000 -0.123) 0.521 1.489 ( -0.654 0.000 1.183) 1.352 1.502 ( 0.293 0.000 0.685) 0.745 1.556 ( -1.241 0.000 0.576) 1.368 1.557 ( 1.482 0.000 3.913) 4.185 1.601 ( -0.253 0.000 0.013) 0.254 1.628 ( -0.383 0.000 -0.197) 0.431 1.652 ( 0.239 0.000 -0.409) 0.474 1.677 ( 0.692 0.000 1.692) 1.828 1.680 ( -0.101 0.000 -0.504) 0.514 1.696 ( 0.028 0.000 -1.114) 1.114 1.734 ( 0.063 0.000 1.635) 1.636 1.740 ( -0.955 0.000 0.641) 1.150 1.741 ( 0.277 0.000 2.166) 2.183 1.783 ( -0.744 0.000 -0.488) 0.890 1.791 ( 0.196 0.000 -0.947) 0.967 1.792 ( -0.241 0.000 -0.387) 0.456 1.808 ( -0.509 0.000 1.037) 1.155 1.825 ( -1.251 0.000 -0.921) 1.553 1.850 ( -0.677 0.000 -0.446) 0.810 1.877 ( -1.187 0.000 1.221) 1.703 1.899 ( 1.122 0.000 -0.235) 1.147 1.907 ( -0.756 0.000 1.179) 1.400 1.951 ( -0.377 0.000 0.938) 1.011 1.988 ( 0.111 0.000 -0.658) 0.668 2.055 ( 0.095 0.000 -1.501) 1.504 2.082 ( 0.142 0.000 -1.540) 1.546 2.102 ( 1.259 0.000 -3.150) 3.392 2.110 ( -1.062 0.000 -1.633) 1.948 2.124 ( -0.718 0.000 0.845) 1.109 2.131 ( -0.829 0.000 1.075) 1.357 2.158 ( 0.845 0.000 -0.957) 1.277 2.173 ( 0.287 0.000 -1.385) 1.414 2.217 ( -0.836 0.000 -3.491) 3.590 2.243 ( -0.198 0.000 0.859) 0.882 2.248 ( 0.184 0.000 0.877) 0.896 2.314 ( -0.351 0.000 -0.140) 0.378 2.316 ( -0.437 0.000 -1.705) 1.760 2.357 ( -0.491 0.000 -0.830) 0.964 2.367 ( -0.258 0.000 0.363) 0.446 2.463 ( -1.569 0.000 -2.739) 3.157 2.573 ( -0.120 0.000 0.738) 0.748 2.580 ( -0.930 0.000 -0.638) 1.128 2.609 ( 1.809 0.000 -1.706) 2.487 2.638 ( -0.848 0.000 0.994) 1.307 2.677 ( 0.236 0.000 -2.089) 2.102 2.707 ( 0.466 0.000 -1.483) 1.554 2.753 ( -0.046 0.000 -0.902) 0.903 2.784 ( -0.321 0.000 -0.388) 0.504 2.862 ( 0.418 0.000 1.512) 1.568 2.930 ( 0.298 0.000 -0.679) 0.741 3.017 ( -0.120 0.000 -1.964) 1.967 3.038 ( -0.749 0.000 -1.242) 1.450 3.080 ( 0.130 0.000 2.982) 2.985 3.138 ( -0.061 0.000 0.267) 0.274 3.162 ( -0.503 0.000 -0.910) 1.039 3.182 ( 0.389 0.000 -0.238) 0.456 3.182 ( 0.682 0.000 2.011) 2.123 3.201 ( 0.286 0.000 -0.310) 0.422 3.244 ( -0.041 0.000 -0.362) 0.364 3.270 ( 0.021 0.000 0.108) 0.110 3.310 ( -0.548 0.000 4.420) 4.454 3.319 ( -0.030 0.000 -2.487) 2.487 3.366 ( -0.534 0.000 0.281) 0.604 3.379 ( -0.334 0.000 0.460) 0.569 3.383 ( 0.575 0.000 -0.061) 0.578 3.403 ( -0.441 0.000 1.593) 1.653 3.453 ( -1.068 0.000 0.815) 1.343 3.455 ( -1.334 0.000 0.342) 1.377 3.501 ( 1.239 0.000 -1.036) 1.616 3.518 ( -0.810 0.000 0.821) 1.153 3.528 ( 1.599 0.000 -0.035) 1.599 3.560 ( -0.011 0.000 1.036) 1.036 3.570 ( -0.774 0.000 2.100) 2.238 3.594 ( -0.308 0.000 -0.230) 0.384 3.599 ( 0.566 0.000 -0.190) 0.597 3.653 ( 0.981 0.000 -2.272) 2.475 3.664 ( -0.461 0.000 -0.385) 0.601 3.688 ( -0.176 0.000 1.257) 1.269 3.699 ( -0.052 0.000 1.886) 1.886 3.750 ( -0.319 0.000 -1.229) 1.270 3.767 ( 0.562 0.000 -1.255) 1.375 3.826 ( -0.654 0.000 -0.771) 1.011 3.883 ( -0.404 0.000 0.132) 0.425 3.949 ( 1.309 0.000 0.192) 1.323 3.954 ( 0.029 0.000 -0.388) 0.389 3.966 ( 0.141 0.000 0.097) 0.171 3.989 ( 0.549 0.000 -0.807) 0.976 4.032 ( -0.862 0.000 0.634) 1.070 4.071 ( 0.082 0.000 1.511) 1.514 4.080 ( -0.418 0.000 1.038) 1.119 4.109 ( 0.566 0.000 0.530) 0.776 4.117 ( 0.656 0.000 0.081) 0.661 4.125 ( -0.836 0.000 -0.062) 0.839 4.139 ( 0.057 0.000 0.461) 0.464 4.165 ( 0.168 0.000 -1.217) 1.229 4.168 ( -0.840 0.000 -0.658) 1.067 4.177 ( 0.063 0.000 0.081) 0.102 4.227 ( -0.862 0.000 1.570) 1.791 4.233 ( 1.315 0.000 1.689) 2.140 4.263 ( 0.919 0.000 0.566) 1.079 4.284 ( 0.326 0.000 -0.933) 0.988 4.298 ( 0.349 0.000 0.720) 0.800 4.312 ( -0.323 0.000 -0.732) 0.800 4.334 ( -0.439 0.000 -1.405) 1.472 4.371 ( 0.599 0.000 -0.827) 1.021 4.429 ( -0.696 0.000 -1.518) 1.670 4.462 ( 0.061 0.000 0.268) 0.275 4.499 ( -1.203 0.000 0.857) 1.477 4.505 ( -0.762 0.000 -1.448) 1.636 4.524 ( -0.284 0.000 0.596) 0.660 4.570 ( -0.869 0.000 1.737) 1.942 4.570 ( 1.205 0.000 0.555) 1.326 4.600 ( 0.040 0.000 -1.089) 1.090 4.621 ( 0.511 0.000 -1.507) 1.591 4.660 ( -0.540 0.000 1.744) 1.826 4.669 ( 1.169 0.000 1.067) 1.583 4.734 ( -3.355 0.000 3.344) 4.737 4.780 ( 0.393 0.000 -0.613) 0.729 4.824 ( 0.019 0.000 3.292) 3.292 4.851 ( 1.375 0.000 2.196) 2.591 4.899 ( 0.292 0.000 -0.704) 0.762 4.947 ( -1.470 0.000 -3.038) 3.375 5.095 ( -1.408 0.000 -0.141) 1.415 5.109 ( 1.521 0.000 2.042) 2.546 5.129 ( -0.242 0.000 0.301) 0.386 5.171 ( -0.590 0.000 -0.551) 0.807 5.259 ( -1.764 0.000 -1.111) 2.085 5.283 ( -1.273 0.000 -1.658) 2.090 5.320 ( -0.753 0.000 1.596) 1.764 5.443 ( 0.817 0.000 -1.399) 1.620 5.447 ( 1.652 0.000 -0.708) 1.798 5.500 ( 1.176 0.000 1.914) 2.247 5.546 ( -2.327 0.000 1.093) 2.571 5.557 ( -1.612 0.000 -0.786) 1.794 5.611 ( -0.005 0.000 -0.950) 0.950 5.631 ( 0.073 0.000 1.811) 1.813 5.635 ( 0.318 0.000 -1.708) 1.738 5.658 ( -0.164 0.000 -0.577) 0.599 5.716 ( -0.126 0.000 4.178) 4.180 5.797 ( -0.650 0.000 -0.068) 0.654 5.934 ( 0.435 0.000 -0.938) 1.034 5.948 ( 0.248 0.000 -2.917) 2.927 5.982 ( -0.972 0.000 -1.121) 1.484 6.079 ( -0.747 0.000 -0.487) 0.892 6.325 ( 3.125 0.000 2.339) 3.903 6.357 ( 0.014 0.000 1.141) 1.141 12.525 ( -0.976 0.000 -3.114) 3.263 12.529 ( 0.374 0.000 -0.981) 1.050 12.843 ( 0.470 0.000 3.261) 3.295 12.976 ( -8.733 0.000 11.486) 14.429 13.082 ( 1.949 0.000 3.064) 3.631 13.446 ( -2.618 0.000 2.045) 3.322 13.740 ( -0.288 0.000 0.012) 0.288 13.805 ( -0.911 0.000 -0.159) 0.925 13.864 ( 0.195 0.000 0.172) 0.260 13.870 ( 0.119 0.000 0.104) 0.158 14.405 ( -0.554 0.000 2.247) 2.315 14.419 ( 0.340 0.000 0.480) 0.588 14.698 ( -0.041 0.000 -0.577) 0.579 14.711 ( -0.028 0.000 -0.283) 0.284 15.801 ( 0.373 0.000 0.190) 0.419 15.843 ( -0.125 0.000 -0.214) 0.248 18.389 ( 0.652 0.000 0.038) 0.653 18.522 ( 0.268 0.000 -0.408) 0.488 18.611 ( 1.018 0.000 0.418) 1.101 18.819 ( 2.931 0.000 -7.922) 8.447 36.587 ( 0.009 0.000 0.084) 0.085 36.589 ( 0.189 0.000 0.245) 0.309 36.791 ( -0.094 0.000 -0.053) 0.108 36.810 ( -0.076 0.000 -0.203) 0.217 ======================= Grid point 2 (3/28) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 5.869 0.000 4.830) 7.601 0.418 ( 4.834 0.000 7.691) 9.083 0.711 ( 3.718 0.000 8.006) 8.828 0.716 ( 1.620 0.000 2.342) 2.848 0.747 ( 1.912 0.000 -1.535) 2.452 0.827 ( -0.856 0.000 1.264) 1.526 0.852 ( -1.777 0.000 -2.446) 3.023 0.884 ( 0.950 0.000 2.165) 2.364 0.904 ( 0.222 0.000 -2.503) 2.513 1.001 ( -2.334 0.000 -5.158) 5.661 1.045 ( -1.627 0.000 -1.885) 2.490 1.056 ( -1.086 0.000 -1.104) 1.549 1.109 ( 2.283 0.000 7.521) 7.859 1.173 ( 0.229 0.000 -1.319) 1.339 1.175 ( 1.079 0.000 3.053) 3.238 1.227 ( -0.249 0.000 -0.033) 0.251 1.258 ( -0.196 0.000 0.026) 0.198 1.281 ( 0.647 0.000 1.759) 1.874 1.420 ( 0.840 0.000 2.340) 2.486 1.454 ( 0.979 0.000 0.507) 1.103 1.464 ( 0.523 0.000 0.147) 0.544 1.481 ( 0.552 0.000 0.686) 0.880 1.504 ( 0.070 0.000 3.348) 3.349 1.517 ( 0.428 0.000 0.461) 0.629 1.540 ( -1.893 0.000 1.172) 2.227 1.603 ( 0.372 0.000 0.147) 0.400 1.603 ( -0.086 0.000 0.986) 0.989 1.630 ( -0.206 0.000 1.708) 1.721 1.657 ( 0.355 0.000 0.199) 0.406 1.682 ( -0.083 0.000 -0.450) 0.458 1.696 ( 1.068 0.000 1.049) 1.497 1.713 ( 0.944 0.000 2.014) 2.224 1.727 ( -0.632 0.000 0.370) 0.732 1.748 ( -0.951 0.000 1.758) 1.999 1.756 ( -0.023 0.000 0.990) 0.991 1.764 ( -0.930 0.000 -0.039) 0.931 1.774 ( -0.969 0.000 0.879) 1.308 1.784 ( -0.783 0.000 -0.179) 0.804 1.795 ( -0.261 0.000 -0.637) 0.689 1.823 ( 0.463 0.000 -0.973) 1.077 1.853 ( -0.857 0.000 -0.288) 0.904 1.854 ( 1.321 0.000 0.102) 1.325 1.908 ( -0.085 0.000 -1.276) 1.279 1.911 ( -0.932 0.000 -0.652) 1.137 1.940 ( -1.250 0.000 -0.635) 1.402 1.980 ( -0.069 0.000 -0.772) 0.775 2.041 ( 0.191 0.000 -1.201) 1.217 2.062 ( -1.424 0.000 -1.988) 2.445 2.065 ( 0.044 0.000 -1.498) 1.499 2.077 ( 0.215 0.000 -3.765) 3.771 2.108 ( -1.697 0.000 -0.373) 1.737 2.122 ( -0.905 0.000 0.160) 0.919 2.144 ( 0.004 0.000 -3.225) 3.225 2.145 ( 0.678 0.000 -2.161) 2.265 2.191 ( 0.333 0.000 -1.187) 1.233 2.238 ( -0.716 0.000 0.542) 0.898 2.266 ( 0.163 0.000 1.303) 1.313 2.290 ( -0.287 0.000 -0.981) 1.022 2.324 ( 0.165 0.000 1.107) 1.119 2.339 ( -0.336 0.000 -0.375) 0.504 2.356 ( -0.684 0.000 -0.738) 1.006 2.408 ( -0.903 0.000 -2.828) 2.969 2.569 ( -0.331 0.000 0.894) 0.954 2.581 ( -0.098 0.000 0.983) 0.988 2.622 ( 1.405 0.000 -1.248) 1.880 2.644 ( -0.244 0.000 2.481) 2.493 2.664 ( 0.276 0.000 -1.151) 1.184 2.692 ( -0.244 0.000 -1.705) 1.723 2.731 ( -0.394 0.000 -2.686) 2.714 2.774 ( -0.335 0.000 -0.143) 0.364 2.881 ( 0.351 0.000 0.705) 0.788 2.928 ( 0.300 0.000 -0.666) 0.730 2.997 ( -0.199 0.000 -1.077) 1.096 3.012 ( -0.720 0.000 -0.848) 1.113 3.112 ( 0.098 0.000 2.176) 2.179 3.145 ( -0.025 0.000 -1.152) 1.153 3.149 ( 0.336 0.000 1.008) 1.063 3.185 ( 0.194 0.000 -0.102) 0.219 3.198 ( -0.310 0.000 0.551) 0.632 3.212 ( 0.817 0.000 0.209) 0.843 3.252 ( 0.322 0.000 1.318) 1.357 3.269 ( 0.007 0.000 -0.391) 0.391 3.302 ( 0.332 0.000 -1.142) 1.189 3.321 ( -1.030 0.000 0.211) 1.051 3.362 ( -0.470 0.000 -0.797) 0.925 3.375 ( 0.627 0.000 1.085) 1.253 3.404 ( 0.465 0.000 1.347) 1.425 3.410 ( -0.214 0.000 0.360) 0.419 3.436 ( -1.094 0.000 0.556) 1.227 3.445 ( -0.633 0.000 -0.141) 0.649 3.499 ( 0.332 0.000 -1.800) 1.830 3.520 ( -0.169 0.000 1.167) 1.180 3.537 ( 0.405 0.000 -0.830) 0.923 3.574 ( 0.717 0.000 0.114) 0.726 3.582 ( -0.738 0.000 0.672) 0.998 3.598 ( 0.149 0.000 2.507) 2.511 3.609 ( 0.421 0.000 0.475) 0.635 3.653 ( -0.341 0.000 -0.364) 0.499 3.654 ( 0.984 0.000 -0.959) 1.374 3.698 ( -0.153 0.000 0.650) 0.667 3.713 ( -0.142 0.000 1.062) 1.072 3.728 ( -0.409 0.000 -0.884) 0.974 3.763 ( 0.696 0.000 -1.615) 1.758 3.803 ( -0.847 0.000 -0.705) 1.102 3.882 ( -0.063 0.000 0.224) 0.233 3.950 ( -0.136 0.000 -0.067) 0.151 3.961 ( 0.124 0.000 0.679) 0.690 3.984 ( 1.072 0.000 0.073) 1.075 3.991 ( 0.479 0.000 -0.590) 0.760 4.032 ( -0.212 0.000 1.353) 1.369 4.076 ( -0.562 0.000 -0.276) 0.626 4.088 ( 0.219 0.000 0.962) 0.987 4.109 ( -0.705 0.000 -0.034) 0.706 4.125 ( 0.492 0.000 0.700) 0.856 4.126 ( 0.381 0.000 -0.450) 0.589 4.143 ( -0.709 0.000 0.590) 0.923 4.153 ( -0.107 0.000 0.354) 0.370 4.154 ( 0.067 0.000 -1.224) 1.226 4.176 ( 0.088 0.000 -0.552) 0.559 4.235 ( -0.485 0.000 2.186) 2.239 4.270 ( 0.836 0.000 0.350) 0.906 4.280 ( 0.144 0.000 0.646) 0.662 4.285 ( 0.249 0.000 1.233) 1.258 4.293 ( -0.082 0.000 -1.808) 1.809 4.309 ( -0.401 0.000 -1.443) 1.498 4.316 ( 0.312 0.000 1.061) 1.106 4.372 ( 0.509 0.000 -0.761) 0.916 4.408 ( -0.269 0.000 -0.723) 0.772 4.464 ( -0.248 0.000 0.486) 0.546 4.477 ( -0.068 0.000 -1.941) 1.943 4.484 ( -0.637 0.000 -0.277) 0.695 4.538 ( 0.719 0.000 0.823) 1.093 4.574 ( -0.678 0.000 1.620) 1.756 4.594 ( 0.867 0.000 0.768) 1.158 4.599 ( -0.022 0.000 0.188) 0.190 4.615 ( 0.595 0.000 -1.276) 1.408 4.654 ( -1.950 0.000 0.959) 2.173 4.704 ( 1.508 0.000 1.155) 1.899 4.736 ( -0.064 0.000 2.286) 2.287 4.774 ( 0.062 0.000 -1.470) 1.471 4.834 ( -0.565 0.000 -0.867) 1.035 4.887 ( -0.590 0.000 -0.489) 0.767 4.909 ( 0.566 0.000 1.134) 1.267 4.916 ( 1.408 0.000 0.687) 1.567 5.067 ( -1.490 0.000 -0.029) 1.490 5.124 ( -0.388 0.000 -0.035) 0.390 5.139 ( 0.065 0.000 0.306) 0.313 5.155 ( -0.571 0.000 0.066) 0.574 5.224 ( -0.751 0.000 -0.873) 1.152 5.243 ( -0.698 0.000 -2.164) 2.274 5.324 ( -0.331 0.000 0.831) 0.894 5.440 ( 0.559 0.000 -1.089) 1.224 5.466 ( 1.641 0.000 -1.286) 2.084 5.510 ( -2.497 0.000 0.540) 2.554 5.525 ( -1.537 0.000 0.034) 1.537 5.544 ( 0.623 0.000 2.574) 2.648 5.597 ( 0.330 0.000 -1.950) 1.978 5.625 ( -0.049 0.000 -0.240) 0.245 5.650 ( -0.081 0.000 -0.565) 0.571 5.651 ( 0.511 0.000 0.572) 0.767 5.753 ( 0.377 0.000 2.094) 2.128 5.788 ( -0.434 0.000 0.438) 0.617 5.913 ( -0.738 0.000 -2.401) 2.512 5.918 ( -0.063 0.000 -2.391) 2.392 5.962 ( -0.419 0.000 0.006) 0.419 6.071 ( -0.386 0.000 0.612) 0.723 6.371 ( 0.089 0.000 1.074) 1.078 6.397 ( 2.216 0.000 1.806) 2.859 12.479 ( -0.705 0.000 -2.210) 2.320 12.525 ( 0.406 0.000 -1.024) 1.101 12.883 ( 0.491 0.000 2.260) 2.313 12.950 ( -3.377 0.000 3.374) 4.773 13.149 ( 1.449 0.000 3.097) 3.419 13.423 ( -1.903 0.000 1.233) 2.267 13.732 ( -0.398 0.000 -0.238) 0.464 13.784 ( -1.016 0.000 -0.275) 1.053 13.869 ( 0.169 0.000 0.112) 0.203 13.874 ( 0.114 0.000 0.110) 0.158 14.421 ( 0.184 0.000 1.187) 1.201 14.431 ( 0.336 0.000 0.520) 0.619 14.690 ( -0.081 0.000 -0.657) 0.662 14.707 ( -0.018 0.000 -0.318) 0.319 15.810 ( 0.360 0.000 0.180) 0.402 15.838 ( -0.115 0.000 -0.223) 0.250 18.401 ( 0.625 0.000 0.009) 0.625 18.523 ( 0.273 0.000 -0.348) 0.443 18.635 ( 1.057 0.000 0.442) 1.145 18.785 ( 0.305 0.000 -3.042) 3.057 36.588 ( 0.016 0.000 0.092) 0.093 36.595 ( 0.186 0.000 0.253) 0.314 36.789 ( -0.046 0.000 -0.141) 0.149 36.806 ( -0.077 0.000 -0.207) 0.220 ======================= Grid point 3 (4/28) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 0.000 0.000 0.000) 0.000 0.516 ( 0.000 0.000 0.000) 0.000 0.723 ( 0.000 0.000 0.000) 0.000 0.729 ( 0.000 0.000 0.000) 0.000 0.758 ( 0.000 0.000 -0.000) 0.000 0.847 ( 0.000 0.000 -0.000) 0.000 0.876 ( 0.000 0.000 0.000) 0.000 0.880 ( 0.000 0.000 0.000) 0.000 0.901 ( -0.000 0.000 0.000) 0.000 0.949 ( 0.000 0.000 0.000) 0.000 1.014 ( -0.000 0.000 0.000) 0.000 1.039 ( 0.000 0.000 0.000) 0.000 1.173 ( 0.000 0.000 0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.217 ( -0.000 0.000 0.000) 0.000 1.225 ( 0.000 0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.295 ( 0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.464 ( 0.000 0.000 0.000) 0.000 1.477 ( -0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.523 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.537 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.664 ( 0.000 0.000 0.000) 0.000 1.677 ( 0.000 0.000 0.000) 0.000 1.729 ( -0.000 0.000 0.000) 0.000 1.731 ( 0.000 0.000 -0.000) 0.000 1.732 ( 0.000 0.000 -0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 1.759 ( -0.000 0.000 -0.000) 0.000 1.762 ( 0.000 0.000 -0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.786 ( 0.000 0.000 0.000) 0.000 1.789 ( 0.000 0.000 -0.000) 0.000 1.796 ( 0.000 0.000 0.000) 0.000 1.864 ( -0.000 0.000 -0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.913 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.044 ( 0.000 0.000 0.000) 0.000 2.060 ( 0.000 0.000 0.000) 0.000 2.071 ( -0.000 0.000 -0.000) 0.000 2.089 ( 0.000 0.000 0.000) 0.000 2.092 ( 0.000 0.000 0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.137 ( 0.000 0.000 0.000) 0.000 2.187 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.319 ( 0.000 0.000 0.000) 0.000 2.341 ( 0.000 0.000 -0.000) 0.000 2.350 ( 0.000 0.000 0.000) 0.000 2.381 ( 0.000 0.000 0.000) 0.000 2.575 ( 0.000 0.000 0.000) 0.000 2.586 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.661 ( 0.000 0.000 -0.000) 0.000 2.675 ( 0.000 0.000 0.000) 0.000 2.679 ( 0.000 0.000 -0.000) 0.000 2.691 ( 0.000 0.000 0.000) 0.000 2.771 ( 0.000 0.000 0.000) 0.000 2.887 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 2.989 ( 0.000 0.000 0.000) 0.000 3.001 ( 0.000 0.000 0.000) 0.000 3.123 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.159 ( 0.000 0.000 0.000) 0.000 3.186 ( 0.000 0.000 0.000) 0.000 3.197 ( 0.000 0.000 0.000) 0.000 3.220 ( 0.000 0.000 -0.000) 0.000 3.266 ( 0.000 0.000 0.000) 0.000 3.270 ( 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 3.353 ( 0.000 0.000 0.000) 0.000 3.394 ( 0.000 0.000 0.000) 0.000 3.401 ( -0.000 0.000 -0.000) 0.000 3.425 ( 0.000 0.000 0.000) 0.000 3.428 ( -0.000 0.000 -0.000) 0.000 3.434 ( 0.000 0.000 0.000) 0.000 3.490 ( 0.000 0.000 0.000) 0.000 3.526 ( 0.000 0.000 0.000) 0.000 3.535 ( 0.000 0.000 0.000) 0.000 3.578 ( 0.000 0.000 -0.000) 0.000 3.581 ( 0.000 0.000 0.000) 0.000 3.616 ( 0.000 0.000 0.000) 0.000 3.617 ( 0.000 0.000 0.000) 0.000 3.648 ( 0.000 0.000 0.000) 0.000 3.659 ( 0.000 0.000 0.000) 0.000 3.694 ( 0.000 0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 3.725 ( 0.000 0.000 -0.000) 0.000 3.758 ( 0.000 0.000 0.000) 0.000 3.791 ( 0.000 0.000 0.000) 0.000 3.883 ( 0.000 0.000 0.000) 0.000 3.948 ( 0.000 0.000 0.000) 0.000 3.967 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 -0.000) 0.000 3.994 ( 0.000 0.000 0.000) 0.000 4.048 ( 0.000 0.000 0.000) 0.000 4.060 ( 0.000 0.000 0.000) 0.000 4.095 ( 0.000 0.000 0.000) 0.000 4.103 ( 0.000 0.000 0.000) 0.000 4.124 ( 0.000 0.000 -0.000) 0.000 4.139 ( 0.000 0.000 0.000) 0.000 4.140 ( 0.000 0.000 0.000) 0.000 4.142 ( -0.000 0.000 -0.000) 0.000 4.159 ( 0.000 0.000 0.000) 0.000 4.171 ( 0.000 0.000 -0.000) 0.000 4.250 ( 0.000 0.000 0.000) 0.000 4.274 ( 0.000 0.000 0.000) 0.000 4.275 ( 0.000 0.000 0.000) 0.000 4.284 ( 0.000 0.000 0.000) 0.000 4.296 ( 0.000 0.000 0.000) 0.000 4.304 ( 0.000 0.000 0.000) 0.000 4.327 ( 0.000 0.000 0.000) 0.000 4.371 ( 0.000 0.000 0.000) 0.000 4.402 ( 0.000 0.000 0.000) 0.000 4.465 ( -0.000 0.000 0.000) 0.000 4.466 ( 0.000 0.000 -0.000) 0.000 4.477 ( 0.000 0.000 0.000) 0.000 4.552 ( 0.000 0.000 0.000) 0.000 4.578 ( 0.000 0.000 0.000) 0.000 4.599 ( 0.000 0.000 0.000) 0.000 4.606 ( 0.000 0.000 0.000) 0.000 4.625 ( 0.000 0.000 -0.000) 0.000 4.627 ( -0.000 0.000 0.000) 0.000 4.733 ( 0.000 0.000 -0.000) 0.000 4.756 ( 0.000 0.000 0.000) 0.000 4.758 ( 0.000 0.000 0.000) 0.000 4.813 ( 0.000 0.000 -0.000) 0.000 4.872 ( 0.000 0.000 0.000) 0.000 4.923 ( 0.000 0.000 0.000) 0.000 4.942 ( 0.000 0.000 0.000) 0.000 5.054 ( 0.000 0.000 0.000) 0.000 5.120 ( 0.000 0.000 0.000) 0.000 5.134 ( 0.000 0.000 0.000) 0.000 5.152 ( 0.000 0.000 0.000) 0.000 5.215 ( 0.000 0.000 0.000) 0.000 5.224 ( 0.000 0.000 -0.000) 0.000 5.326 ( 0.000 0.000 0.000) 0.000 5.439 ( 0.000 0.000 0.000) 0.000 5.473 ( 0.000 0.000 0.000) 0.000 5.488 ( 0.000 0.000 0.000) 0.000 5.511 ( 0.000 0.000 0.000) 0.000 5.566 ( 0.000 0.000 0.000) 0.000 5.587 ( 0.000 0.000 0.000) 0.000 5.624 ( 0.000 0.000 -0.000) 0.000 5.645 ( 0.000 0.000 0.000) 0.000 5.658 ( -0.000 0.000 0.000) 0.000 5.768 ( 0.000 0.000 0.000) 0.000 5.790 ( 0.000 0.000 0.000) 0.000 5.887 ( 0.000 0.000 0.000) 0.000 5.904 ( 0.000 0.000 0.000) 0.000 5.960 ( 0.000 0.000 0.000) 0.000 6.072 ( 0.000 0.000 0.000) 0.000 6.378 ( 0.000 0.000 0.000) 0.000 6.426 ( 0.000 0.000 0.000) 0.000 12.461 ( 0.000 0.000 0.000) 0.000 12.523 ( 0.000 0.000 0.000) 0.000 12.900 ( 0.000 0.000 0.000) 0.000 12.939 ( 0.000 0.000 0.000) 0.000 13.180 ( 0.000 0.000 0.000) 0.000 13.413 ( 0.000 0.000 0.000) 0.000 13.727 ( 0.000 0.000 0.000) 0.000 13.773 ( 0.000 0.000 0.000) 0.000 13.871 ( 0.000 0.000 0.000) 0.000 13.875 ( 0.000 0.000 0.000) 0.000 14.430 ( 0.000 0.000 0.000) 0.000 14.438 ( 0.000 0.000 0.000) 0.000 14.685 ( 0.000 0.000 0.000) 0.000 14.705 ( 0.000 0.000 0.000) 0.000 15.814 ( 0.000 0.000 0.000) 0.000 15.836 ( 0.000 0.000 0.000) 0.000 18.407 ( 0.000 0.000 0.000) 0.000 18.523 ( 0.000 0.000 0.000) 0.000 18.648 ( 0.000 0.000 0.000) 0.000 18.771 ( 0.000 0.000 0.000) 0.000 36.589 ( 0.000 0.000 0.000) 0.000 36.599 ( 0.000 0.000 0.000) 0.000 36.787 ( 0.000 0.000 0.000) 0.000 36.804 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 7 (5/28) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.237 ( 0.000 11.060 0.000) 11.060 0.411 ( 0.000 18.224 0.000) 18.224 0.422 ( 0.000 -0.405 0.000) 0.405 0.571 ( 0.000 11.241 0.000) 11.241 0.739 ( 0.000 -7.234 0.000) 7.234 0.861 ( 0.000 5.274 0.000) 5.274 0.874 ( 0.000 -6.245 0.000) 6.245 0.918 ( 0.000 1.179 0.000) 1.179 0.967 ( 0.000 -3.507 0.000) 3.507 1.015 ( 0.000 1.098 0.000) 1.098 1.037 ( 0.000 1.741 0.000) 1.741 1.055 ( 0.000 -10.992 0.000) 10.992 1.087 ( 0.000 1.721 0.000) 1.721 1.135 ( 0.000 -0.877 0.000) 0.877 1.185 ( 0.000 -0.767 0.000) 0.767 1.190 ( 0.000 -1.197 0.000) 1.197 1.233 ( 0.000 0.227 0.000) 0.227 1.235 ( 0.000 0.177 0.000) 0.177 1.391 ( 0.000 0.090 0.000) 0.090 1.392 ( 0.000 -0.043 0.000) 0.043 1.444 ( 0.000 1.636 0.000) 1.636 1.456 ( 0.000 0.115 0.000) 0.115 1.491 ( 0.000 -0.285 0.000) 0.285 1.495 ( 0.000 -0.036 0.000) 0.036 1.529 ( 0.000 1.196 0.000) 1.196 1.558 ( 0.000 -1.096 0.000) 1.096 1.606 ( 0.000 0.209 0.000) 0.209 1.627 ( 0.000 -1.736 0.000) 1.736 1.651 ( 0.000 1.105 0.000) 1.105 1.675 ( 0.000 1.900 0.000) 1.900 1.676 ( 0.000 -1.550 0.000) 1.550 1.711 ( 0.000 1.562 0.000) 1.562 1.726 ( 0.000 -0.978 0.000) 0.978 1.742 ( 0.000 -0.911 0.000) 0.911 1.765 ( 0.000 -0.951 0.000) 0.951 1.765 ( 0.000 1.379 0.000) 1.379 1.789 ( 0.000 -0.655 0.000) 0.655 1.797 ( 0.000 0.662 0.000) 0.662 1.819 ( 0.000 -0.435 0.000) 0.435 1.822 ( 0.000 -1.158 0.000) 1.158 1.867 ( 0.000 -0.046 0.000) 0.046 1.872 ( 0.000 -0.423 0.000) 0.423 1.903 ( 0.000 -0.617 0.000) 0.617 1.908 ( 0.000 -0.174 0.000) 0.174 1.927 ( 0.000 1.340 0.000) 1.340 1.975 ( 0.000 -2.415 0.000) 2.415 2.067 ( 0.000 0.552 0.000) 0.552 2.084 ( 0.000 -0.664 0.000) 0.664 2.107 ( 0.000 0.143 0.000) 0.143 2.121 ( 0.000 -0.980 0.000) 0.980 2.131 ( 0.000 0.671 0.000) 0.671 2.136 ( 0.000 0.827 0.000) 0.827 2.154 ( 0.000 -0.310 0.000) 0.310 2.167 ( 0.000 -0.361 0.000) 0.361 2.245 ( 0.000 0.728 0.000) 0.728 2.254 ( 0.000 0.090 0.000) 0.090 2.268 ( 0.000 2.160 0.000) 2.160 2.308 ( 0.000 -1.399 0.000) 1.399 2.337 ( 0.000 0.435 0.000) 0.435 2.346 ( 0.000 -0.589 0.000) 0.589 2.416 ( 0.000 3.170 0.000) 3.170 2.478 ( 0.000 -2.120 0.000) 2.120 2.568 ( 0.000 -0.275 0.000) 0.275 2.574 ( 0.000 -0.876 0.000) 0.876 2.638 ( 0.000 0.582 0.000) 0.582 2.649 ( 0.000 0.290 0.000) 0.290 2.699 ( 0.000 1.256 0.000) 1.256 2.727 ( 0.000 -0.511 0.000) 0.511 2.765 ( 0.000 3.096 0.000) 3.096 2.822 ( 0.000 2.013 0.000) 2.013 2.848 ( 0.000 -0.377 0.000) 0.377 2.868 ( 0.000 -5.030 0.000) 5.030 3.053 ( 0.000 0.943 0.000) 0.943 3.055 ( 0.000 0.493 0.000) 0.493 3.086 ( 0.000 1.861 0.000) 1.861 3.128 ( 0.000 -1.913 0.000) 1.913 3.153 ( 0.000 -0.183 0.000) 0.183 3.173 ( 0.000 -1.686 0.000) 1.686 3.178 ( 0.000 0.562 0.000) 0.562 3.187 ( 0.000 0.114 0.000) 0.114 3.254 ( 0.000 0.252 0.000) 0.252 3.259 ( 0.000 0.036 0.000) 0.036 3.312 ( 0.000 3.148 0.000) 3.148 3.348 ( 0.000 -0.263 0.000) 0.263 3.350 ( 0.000 -1.207 0.000) 1.207 3.368 ( 0.000 0.864 0.000) 0.864 3.382 ( 0.000 -0.379 0.000) 0.379 3.400 ( 0.000 -3.620 0.000) 3.620 3.422 ( 0.000 -0.384 0.000) 0.384 3.438 ( 0.000 -1.835 0.000) 1.835 3.516 ( 0.000 0.005 0.000) 0.005 3.523 ( 0.000 -0.408 0.000) 0.408 3.532 ( 0.000 2.846 0.000) 2.846 3.576 ( 0.000 0.197 0.000) 0.197 3.586 ( 0.000 -0.006 0.000) 0.006 3.606 ( 0.000 2.032 0.000) 2.032 3.611 ( 0.000 -1.306 0.000) 1.306 3.647 ( 0.000 -1.403 0.000) 1.403 3.675 ( 0.000 1.963 0.000) 1.963 3.706 ( 0.000 -0.327 0.000) 0.327 3.745 ( 0.000 4.181 0.000) 4.181 3.766 ( 0.000 0.011 0.000) 0.011 3.772 ( 0.000 -0.451 0.000) 0.451 3.816 ( 0.000 -2.308 0.000) 2.308 3.895 ( 0.000 0.292 0.000) 0.292 3.901 ( 0.000 -0.872 0.000) 0.872 3.960 ( 0.000 0.812 0.000) 0.812 3.975 ( 0.000 0.870 0.000) 0.870 3.976 ( 0.000 0.447 0.000) 0.447 4.020 ( 0.000 -3.154 0.000) 3.154 4.050 ( 0.000 1.296 0.000) 1.296 4.065 ( 0.000 -0.662 0.000) 0.662 4.085 ( 0.000 -0.381 0.000) 0.381 4.106 ( 0.000 -1.950 0.000) 1.950 4.122 ( 0.000 1.044 0.000) 1.044 4.152 ( 0.000 -1.750 0.000) 1.750 4.178 ( 0.000 3.274 0.000) 3.274 4.178 ( 0.000 0.108 0.000) 0.108 4.180 ( 0.000 0.030 0.000) 0.030 4.213 ( 0.000 1.012 0.000) 1.012 4.234 ( 0.000 -0.613 0.000) 0.613 4.242 ( 0.000 -1.009 0.000) 1.009 4.302 ( 0.000 1.864 0.000) 1.864 4.315 ( 0.000 -0.392 0.000) 0.392 4.340 ( 0.000 0.243 0.000) 0.243 4.382 ( 0.000 -2.605 0.000) 2.605 4.402 ( 0.000 2.159 0.000) 2.159 4.432 ( 0.000 -0.734 0.000) 0.734 4.462 ( 0.000 -0.604 0.000) 0.604 4.468 ( 0.000 -1.000 0.000) 1.000 4.488 ( 0.000 -0.401 0.000) 0.401 4.505 ( 0.000 -1.077 0.000) 1.077 4.572 ( 0.000 1.869 0.000) 1.869 4.591 ( 0.000 0.705 0.000) 0.705 4.611 ( 0.000 0.120 0.000) 0.120 4.627 ( 0.000 -1.019 0.000) 1.019 4.682 ( 0.000 3.019 0.000) 3.019 4.684 ( 0.000 2.769 0.000) 2.769 4.717 ( 0.000 -0.033 0.000) 0.033 4.776 ( 0.000 -4.198 0.000) 4.198 4.787 ( 0.000 -1.717 0.000) 1.717 4.800 ( 0.000 -1.815 0.000) 1.815 4.966 ( 0.000 2.539 0.000) 2.539 4.994 ( 0.000 -0.107 0.000) 0.107 5.034 ( 0.000 1.942 0.000) 1.942 5.083 ( 0.000 -2.295 0.000) 2.295 5.176 ( 0.000 -0.027 0.000) 0.027 5.194 ( 0.000 -1.905 0.000) 1.905 5.284 ( 0.000 0.155 0.000) 0.155 5.293 ( 0.000 -0.459 0.000) 0.459 5.415 ( 0.000 3.972 0.000) 3.972 5.439 ( 0.000 -0.140 0.000) 0.140 5.446 ( 0.000 1.465 0.000) 1.465 5.517 ( 0.000 -3.431 0.000) 3.431 5.527 ( 0.000 1.760 0.000) 1.760 5.564 ( 0.000 -1.369 0.000) 1.369 5.595 ( 0.000 0.748 0.000) 0.748 5.608 ( 0.000 -0.452 0.000) 0.452 5.651 ( 0.000 0.306 0.000) 0.306 5.659 ( 0.000 -0.388 0.000) 0.388 5.708 ( 0.000 3.327 0.000) 3.327 5.775 ( 0.000 -2.642 0.000) 2.642 5.956 ( 0.000 0.618 0.000) 0.618 5.970 ( 0.000 -0.602 0.000) 0.602 5.976 ( 0.000 1.349 0.000) 1.349 6.009 ( 0.000 -1.519 0.000) 1.519 6.294 ( 0.000 1.628 0.000) 1.628 6.332 ( 0.000 -1.648 0.000) 1.648 12.536 ( 0.000 0.427 0.000) 0.427 12.548 ( 0.000 -0.622 0.000) 0.622 12.868 ( 0.000 1.751 0.000) 1.751 12.902 ( 0.000 -1.272 0.000) 1.272 13.200 ( 0.000 1.136 0.000) 1.136 13.230 ( 0.000 -1.488 0.000) 1.488 13.761 ( 0.000 1.667 0.000) 1.667 13.797 ( 0.000 -1.481 0.000) 1.481 13.862 ( 0.000 0.105 0.000) 0.105 13.866 ( 0.000 -0.218 0.000) 0.218 14.397 ( 0.000 0.865 0.000) 0.865 14.418 ( 0.000 -1.005 0.000) 1.005 14.705 ( 0.000 0.298 0.000) 0.298 14.711 ( 0.000 -0.188 0.000) 0.188 15.812 ( 0.000 0.748 0.000) 0.748 15.830 ( 0.000 -0.755 0.000) 0.755 18.414 ( 0.000 2.786 0.000) 2.786 18.482 ( 0.000 -3.268 0.000) 3.268 18.835 ( 0.000 2.117 0.000) 2.117 18.877 ( 0.000 -1.607 0.000) 1.607 36.586 ( 0.000 0.009 0.000) 0.009 36.586 ( 0.000 -0.011 0.000) 0.011 36.797 ( 0.000 0.467 0.000) 0.467 36.807 ( 0.000 -0.457 0.000) 0.457 ======================= Grid point 8 (6/28) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( 4.405 7.060 8.176) 11.666 0.436 ( 5.023 5.707 -1.196) 7.696 0.551 ( 2.715 6.029 14.173) 15.640 0.646 ( 3.185 11.997 6.966) 14.234 0.772 ( 2.238 -8.125 1.213) 8.514 0.838 ( -1.822 4.922 -0.452) 5.268 0.866 ( 0.194 -1.846 0.039) 1.857 0.918 ( -1.402 -1.821 -2.634) 3.496 0.924 ( -0.857 -0.719 -0.404) 1.189 0.994 ( -1.482 0.310 1.294) 1.992 1.055 ( 0.000 -0.985 0.324) 1.037 1.076 ( 0.151 -3.657 2.172) 4.256 1.091 ( 0.545 -2.387 -2.921) 3.812 1.113 ( -0.080 -1.395 -2.232) 2.633 1.169 ( -0.057 0.333 -1.156) 1.205 1.199 ( 0.550 -1.963 -0.156) 2.045 1.232 ( 0.172 0.308 0.416) 0.546 1.239 ( 0.235 -0.288 0.110) 0.387 1.395 ( 0.447 0.432 0.928) 1.117 1.412 ( 1.198 -0.992 0.865) 1.779 1.456 ( 0.674 0.778 0.876) 1.351 1.460 ( 0.281 0.265 0.394) 0.552 1.500 ( -0.198 0.645 1.550) 1.690 1.503 ( 0.290 0.506 0.918) 1.088 1.557 ( -0.458 -0.146 0.777) 0.914 1.560 ( 1.214 -0.197 3.107) 3.341 1.600 ( -0.356 0.153 0.154) 0.417 1.622 ( 0.022 -1.770 -0.384) 1.811 1.659 ( 0.186 1.302 0.032) 1.316 1.671 ( 0.394 -0.046 0.972) 1.050 1.695 ( 0.057 1.534 -0.016) 1.535 1.708 ( 0.194 0.141 0.523) 0.575 1.722 ( -0.305 0.701 -0.610) 0.978 1.736 ( -0.189 -2.069 -0.148) 2.083 1.755 ( -0.811 1.041 0.246) 1.342 1.760 ( -0.685 -1.040 -0.184) 1.259 1.778 ( -1.168 -1.095 0.437) 1.660 1.798 ( -0.721 -1.378 -0.834) 1.765 1.811 ( -1.290 0.891 1.463) 2.144 1.822 ( -0.195 0.471 0.906) 1.039 1.859 ( -0.587 0.548 -0.519) 0.957 1.881 ( -0.992 0.659 0.733) 1.398 1.886 ( 0.421 -1.761 0.198) 1.822 1.899 ( -1.320 -1.208 0.822) 1.969 1.931 ( 0.168 1.256 0.257) 1.293 1.973 ( -0.023 -2.175 -0.772) 2.309 2.057 ( -0.166 0.613 -1.162) 1.324 2.077 ( 0.234 -0.758 -1.627) 1.810 2.102 ( -0.173 0.540 -1.096) 1.234 2.115 ( 0.278 -0.442 -1.602) 1.685 2.124 ( -0.283 0.143 -0.885) 0.940 2.140 ( 0.691 -1.006 -0.981) 1.566 2.155 ( -0.093 1.720 0.980) 1.982 2.181 ( 0.319 -0.418 -0.335) 0.624 2.229 ( -1.204 0.795 -2.437) 2.832 2.237 ( -0.267 0.203 -2.020) 2.048 2.268 ( 0.064 1.564 0.806) 1.761 2.302 ( -0.146 -1.260 0.177) 1.281 2.327 ( -0.384 0.411 -1.136) 1.267 2.333 ( -0.432 -0.706 -1.217) 1.471 2.413 ( -0.468 2.832 -0.126) 2.873 2.458 ( -0.986 -1.038 -1.963) 2.429 2.560 ( -0.274 -0.545 -1.344) 1.476 2.566 ( -0.144 -0.892 0.335) 0.964 2.633 ( -0.300 0.496 -0.128) 0.594 2.645 ( -0.018 0.266 -0.312) 0.411 2.691 ( -0.153 1.542 -0.857) 1.771 2.720 ( -0.264 -0.859 -0.724) 1.154 2.755 ( 0.642 3.803 -2.260) 4.470 2.823 ( -0.354 2.008 0.358) 2.070 2.849 ( 0.967 -1.824 -0.984) 2.287 2.873 ( -0.814 -3.876 1.748) 4.329 3.036 ( -0.407 0.974 -1.594) 1.912 3.042 ( -0.518 0.252 -1.572) 1.675 3.102 ( 0.431 1.653 1.832) 2.505 3.132 ( 0.131 -0.722 0.682) 1.002 3.153 ( -0.287 -0.409 0.479) 0.692 3.172 ( -0.022 -2.007 -0.020) 2.008 3.185 ( 0.715 0.513 -0.251) 0.915 3.192 ( 0.352 0.164 0.723) 0.821 3.245 ( -0.255 0.237 -0.654) 0.741 3.257 ( -0.070 -1.030 -0.605) 1.197 3.313 ( 0.058 2.650 0.036) 2.650 3.345 ( -0.505 -0.726 0.120) 0.892 3.350 ( 0.148 0.304 -0.103) 0.353 3.376 ( 0.016 0.077 0.998) 1.001 3.385 ( 0.044 -0.413 0.543) 0.684 3.399 ( -0.186 -2.390 0.703) 2.498 3.417 ( 0.244 0.488 0.002) 0.546 3.456 ( 0.457 -2.330 0.803) 2.507 3.520 ( -0.018 1.327 0.155) 1.337 3.526 ( -0.881 1.148 1.662) 2.204 3.538 ( 0.255 0.612 0.928) 1.140 3.563 ( -0.663 -0.445 -1.109) 1.367 3.582 ( -1.076 0.135 0.251) 1.113 3.587 ( -0.055 0.545 -0.946) 1.093 3.609 ( -0.273 0.754 0.422) 0.906 3.639 ( 0.032 -1.239 -1.128) 1.676 3.675 ( 0.057 1.553 -0.329) 1.589 3.703 ( -0.252 -0.880 -0.127) 0.925 3.749 ( -0.088 3.787 0.843) 3.881 3.758 ( 0.067 0.577 -1.368) 1.487 3.770 ( 0.012 1.009 0.043) 1.010 3.810 ( 0.369 -2.634 -0.661) 2.741 3.895 ( 0.125 0.165 -0.240) 0.317 3.903 ( -0.058 -0.584 0.399) 0.710 3.952 ( -0.286 0.686 -0.987) 1.236 3.979 ( 0.416 -0.632 0.098) 0.763 3.987 ( -0.356 0.357 1.445) 1.530 4.025 ( -0.230 -2.724 0.873) 2.870 4.056 ( -0.059 0.890 0.525) 1.035 4.073 ( 0.590 -0.093 0.789) 0.989 4.091 ( 0.510 -0.773 0.513) 1.059 4.097 ( -0.539 -1.629 -0.150) 1.722 4.131 ( 0.482 1.107 0.454) 1.290 4.156 ( -0.045 -0.814 -0.156) 0.830 4.165 ( 0.303 0.873 -0.985) 1.351 4.171 ( -0.090 0.263 -0.529) 0.598 4.196 ( 0.146 1.970 0.820) 2.138 4.219 ( 0.630 -0.053 0.489) 0.799 4.233 ( -0.848 -0.171 1.369) 1.619 4.251 ( 0.739 -1.452 0.203) 1.641 4.294 ( -0.755 0.706 0.174) 1.049 4.306 ( -0.368 -0.438 -0.752) 0.945 4.332 ( -0.671 0.724 -0.328) 1.040 4.350 ( -0.533 0.562 -1.980) 2.126 4.402 ( 0.209 1.984 -0.263) 2.012 4.422 ( -0.234 -0.226 -0.803) 0.866 4.457 ( 0.164 -0.363 -1.123) 1.191 4.474 ( 0.631 -2.025 -0.515) 2.182 4.493 ( -0.251 0.069 0.495) 0.559 4.510 ( -0.847 -1.162 1.531) 2.100 4.564 ( -0.559 1.220 0.373) 1.393 4.581 ( -0.730 -0.135 0.066) 0.745 4.619 ( 1.289 1.300 -0.827) 2.008 4.642 ( 1.013 -0.644 -0.430) 1.275 4.670 ( -1.069 2.324 0.700) 2.652 4.693 ( 0.298 1.293 0.339) 1.369 4.715 ( -0.482 -0.426 1.015) 1.201 4.751 ( -0.871 -2.669 -0.631) 2.878 4.817 ( 1.099 -0.867 2.589) 2.944 4.829 ( 1.422 -1.777 1.529) 2.742 4.927 ( -0.403 2.707 -2.759) 3.886 4.961 ( -1.303 -0.194 -2.692) 2.997 5.076 ( 1.060 0.121 2.080) 2.338 5.091 ( 0.103 -0.924 0.225) 0.957 5.169 ( -0.777 0.111 0.028) 0.786 5.174 ( -1.938 0.357 0.598) 2.059 5.259 ( -1.503 -0.000 -1.223) 1.938 5.270 ( -0.457 -0.902 -2.320) 2.531 5.391 ( -2.489 5.784 1.661) 6.512 5.447 ( 1.095 0.238 -0.989) 1.495 5.453 ( 1.553 0.262 -1.252) 2.011 5.498 ( -1.281 -2.833 0.144) 3.112 5.526 ( -0.839 0.674 2.076) 2.338 5.552 ( -1.005 -0.847 0.223) 1.333 5.607 ( 0.242 0.284 -0.206) 0.426 5.623 ( 0.977 -0.950 -1.003) 1.692 5.652 ( 0.410 0.695 -0.215) 0.835 5.658 ( 0.408 -0.058 -0.173) 0.447 5.719 ( -0.548 1.827 2.546) 3.181 5.772 ( -0.866 -2.329 0.586) 2.553 5.946 ( -0.231 0.592 -1.395) 1.533 5.953 ( -0.263 0.115 -2.566) 2.582 5.985 ( 0.247 0.987 -0.248) 1.047 6.029 ( 1.222 -2.888 -0.005) 3.136 6.330 ( 1.926 0.839 2.627) 3.364 6.351 ( 0.518 -0.910 2.002) 2.259 12.524 ( -0.580 -0.074 -2.719) 2.782 12.524 ( 0.061 -0.191 -1.722) 1.734 12.872 ( -0.301 2.168 2.535) 3.350 12.922 ( -2.293 -2.634 5.219) 6.280 13.183 ( -0.507 5.993 2.998) 6.721 13.316 ( 1.959 -7.361 2.833) 8.127 13.758 ( -0.606 1.602 0.314) 1.742 13.793 ( -0.934 -1.365 0.361) 1.692 13.865 ( 0.188 0.087 0.175) 0.271 13.868 ( 0.143 -0.172 0.137) 0.262 14.406 ( 0.353 0.558 0.950) 1.157 14.421 ( 0.053 -0.523 0.534) 0.749 14.701 ( -0.147 0.325 -0.411) 0.544 14.708 ( -0.096 -0.267 -0.315) 0.424 15.813 ( 0.144 0.871 0.024) 0.883 15.831 ( 0.087 -0.859 -0.056) 0.865 18.420 ( 0.596 2.782 0.119) 2.848 18.487 ( 0.234 -3.100 0.347) 3.128 18.750 ( -4.622 5.981 -2.970) 8.121 18.814 ( -0.195 -0.993 -5.742) 5.831 36.587 ( 0.077 0.049 0.101) 0.136 36.588 ( 0.161 -0.040 0.190) 0.252 36.796 ( -0.053 0.425 -0.133) 0.448 36.805 ( -0.076 -0.426 -0.193) 0.474 ======================= Grid point 9 (7/28) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 4.063 5.021 7.329) 9.769 0.525 ( 5.123 4.228 0.673) 6.676 0.717 ( 4.108 1.434 4.672) 6.384 0.732 ( 0.344 2.729 -0.413) 2.782 0.810 ( -1.042 -2.463 -3.802) 4.649 0.818 ( 0.646 0.240 -0.214) 0.722 0.848 ( -0.374 6.449 4.975) 8.154 0.912 ( -0.335 3.712 1.817) 4.147 0.927 ( -0.109 0.436 1.890) 1.943 1.012 ( -2.108 -0.731 -0.629) 2.318 1.033 ( -0.498 -1.978 2.877) 3.527 1.045 ( 0.117 1.778 -4.208) 4.570 1.084 ( 0.237 -3.365 4.638) 5.735 1.103 ( 0.860 -6.958 -2.355) 7.396 1.186 ( 0.899 0.973 2.097) 2.481 1.213 ( 0.471 -1.270 0.947) 1.653 1.236 ( -0.119 -0.776 -0.774) 1.102 1.246 ( 0.469 -1.504 0.115) 1.580 1.426 ( 0.962 0.609 2.194) 2.472 1.445 ( 1.190 -1.162 1.149) 2.022 1.472 ( 0.638 0.506 0.141) 0.827 1.474 ( 0.319 0.142 0.482) 0.595 1.513 ( -0.079 0.590 1.982) 2.069 1.520 ( 0.087 0.072 0.670) 0.679 1.555 ( -0.833 1.614 0.951) 2.050 1.605 ( 0.536 -2.056 0.439) 2.169 1.614 ( 0.604 0.766 2.329) 2.525 1.633 ( 0.402 0.081 1.838) 1.884 1.656 ( -0.419 1.494 -0.224) 1.568 1.681 ( -0.153 -0.856 0.772) 1.163 1.699 ( -0.251 1.038 0.062) 1.069 1.715 ( 0.637 -0.163 0.590) 0.884 1.722 ( 0.524 0.353 0.690) 0.936 1.737 ( 0.148 -1.093 0.432) 1.185 1.744 ( -0.707 -0.399 0.927) 1.232 1.749 ( -0.580 -0.867 0.277) 1.079 1.763 ( -0.418 -0.836 -0.082) 0.938 1.776 ( -0.581 -1.066 -0.547) 1.332 1.801 ( -1.415 0.976 0.898) 1.939 1.819 ( -1.250 -0.629 1.344) 1.940 1.847 ( -0.008 0.769 -1.172) 1.402 1.867 ( 0.355 -0.098 -0.895) 0.968 1.892 ( -1.227 -1.102 0.792) 1.829 1.902 ( -0.116 -1.015 -0.355) 1.081 1.922 ( -0.732 0.450 -1.631) 1.843 1.950 ( -0.807 -2.188 -2.474) 3.400 2.041 ( -0.149 0.433 -1.289) 1.368 2.058 ( -0.057 -0.890 -2.495) 2.649 2.075 ( -0.232 0.757 -1.590) 1.776 2.089 ( -0.578 -0.200 -1.304) 1.441 2.114 ( 0.283 0.558 -0.601) 0.868 2.131 ( -0.677 0.532 -1.532) 1.758 2.144 ( -0.630 0.754 -1.918) 2.155 2.159 ( -0.523 -0.270 -2.191) 2.269 2.197 ( 0.595 0.632 -1.147) 1.439 2.213 ( -0.200 -0.648 -0.904) 1.130 2.286 ( 0.446 1.474 1.345) 2.045 2.305 ( -0.701 0.448 -0.734) 1.109 2.312 ( -0.351 -0.435 -0.758) 0.942 2.320 ( 0.214 -1.281 1.926) 2.323 2.394 ( -0.781 2.110 -1.138) 2.521 2.416 ( -0.675 0.086 -2.658) 2.744 2.554 ( -0.010 0.107 0.815) 0.822 2.578 ( 0.197 -1.340 1.546) 2.055 2.628 ( -0.291 0.009 0.280) 0.404 2.643 ( 0.338 -0.453 -0.734) 0.926 2.681 ( 0.031 1.487 -0.734) 1.659 2.704 ( -0.407 -0.725 -1.209) 1.467 2.743 ( 0.472 4.890 -1.712) 5.202 2.818 ( -0.347 2.028 -0.090) 2.059 2.856 ( 1.248 -2.865 -1.333) 3.397 2.872 ( -1.250 -3.386 1.376) 3.863 3.015 ( -0.313 0.801 -0.845) 1.206 3.018 ( -0.476 0.398 -1.018) 1.192 3.127 ( 0.521 1.112 0.723) 1.425 3.146 ( -0.047 0.436 1.239) 1.315 3.153 ( 0.266 -0.117 0.381) 0.479 3.172 ( 0.095 -2.408 -0.155) 2.415 3.192 ( 0.463 0.780 -0.440) 1.008 3.208 ( 0.282 -0.323 0.860) 0.961 3.240 ( -0.116 -0.443 0.151) 0.482 3.249 ( -0.045 -1.136 -0.005) 1.137 3.313 ( 0.192 1.693 -0.466) 1.766 3.332 ( -0.574 -0.159 -0.859) 1.045 3.347 ( 0.065 0.878 -0.583) 1.056 3.389 ( -0.742 -1.286 2.457) 2.870 3.394 ( 0.273 -0.129 0.639) 0.707 3.407 ( 0.513 -1.885 -0.074) 1.955 3.430 ( 0.874 1.783 0.302) 2.008 3.465 ( -0.100 -0.925 0.262) 0.967 3.503 ( -1.098 1.615 -0.490) 2.014 3.528 ( -0.487 1.794 -0.532) 1.934 3.546 ( 0.021 -1.809 -0.132) 1.814 3.555 ( -0.029 0.038 1.271) 1.272 3.569 ( -0.507 -0.369 0.462) 0.779 3.583 ( -0.272 -1.255 0.082) 1.287 3.617 ( 0.360 0.600 0.746) 1.023 3.633 ( 0.309 -0.771 -0.279) 0.876 3.669 ( -0.079 0.991 -0.773) 1.259 3.694 ( -0.297 -1.832 -0.565) 1.940 3.742 ( 0.162 1.865 -1.415) 2.347 3.760 ( 0.123 3.485 0.774) 3.572 3.775 ( 0.170 1.888 0.226) 1.909 3.813 ( 0.371 -2.517 -0.207) 2.553 3.897 ( 0.158 0.069 0.089) 0.194 3.906 ( -0.204 0.755 0.482) 0.919 3.942 ( -0.096 -0.392 -0.144) 0.429 3.982 ( 0.082 -2.299 0.036) 2.301 3.999 ( 0.129 0.160 1.057) 1.077 4.024 ( -0.324 -1.890 -0.090) 1.920 4.053 ( -0.326 0.781 -0.231) 0.877 4.082 ( -0.221 -1.326 0.002) 1.345 4.102 ( 0.326 0.194 1.196) 1.254 4.110 ( 0.626 -0.686 0.846) 1.257 4.136 ( -0.056 0.642 -0.488) 0.809 4.150 ( -0.381 -0.620 -0.305) 0.789 4.163 ( 0.367 1.328 0.081) 1.380 4.172 ( 0.402 1.312 -0.106) 1.376 4.197 ( -0.343 1.671 -0.253) 1.724 4.225 ( -0.669 -0.997 1.050) 1.595 4.252 ( 0.647 -1.051 1.529) 1.965 4.265 ( 0.467 -1.574 0.129) 1.647 4.283 ( -0.036 0.058 -0.583) 0.587 4.292 ( -0.185 -0.431 -0.695) 0.838 4.319 ( -0.514 1.499 -0.230) 1.601 4.335 ( -0.010 0.536 -0.528) 0.752 4.404 ( 0.342 1.631 -0.383) 1.710 4.411 ( -0.037 0.320 -0.545) 0.633 4.458 ( 0.215 -0.047 0.315) 0.384 4.474 ( 0.167 -0.945 -0.632) 1.149 4.483 ( -0.333 0.715 -0.959) 1.242 4.514 ( 0.075 -2.188 0.683) 2.294 4.569 ( 0.238 0.429 0.865) 0.994 4.579 ( -0.282 -0.142 0.931) 0.983 4.625 ( 0.739 1.617 -1.231) 2.163 4.646 ( -0.101 0.745 0.091) 0.757 4.661 ( -1.143 1.061 0.721) 1.718 4.698 ( 0.644 -1.648 -0.544) 1.852 4.732 ( 0.265 0.149 1.559) 1.588 4.744 ( 0.222 -1.249 0.638) 1.420 4.848 ( -0.401 0.473 0.240) 0.665 4.866 ( 0.902 -1.583 1.669) 2.471 4.907 ( -0.127 0.601 -1.329) 1.465 4.919 ( 0.262 -0.078 -1.420) 1.446 5.079 ( -0.703 0.931 0.019) 1.167 5.101 ( 0.437 -1.268 -0.168) 1.352 5.154 ( -1.287 0.681 0.659) 1.599 5.158 ( -0.934 0.216 0.965) 1.360 5.225 ( -1.000 0.180 -0.771) 1.275 5.238 ( -0.231 -0.802 -2.531) 2.666 5.377 ( -0.993 4.548 0.942) 4.750 5.449 ( 0.702 0.821 -1.277) 1.672 5.461 ( 0.511 -1.326 -1.105) 1.800 5.472 ( -1.260 -2.670 0.253) 2.964 5.540 ( -1.064 0.803 1.067) 1.708 5.547 ( -0.048 0.118 1.999) 2.004 5.602 ( 0.643 0.658 -1.659) 1.897 5.624 ( 0.718 -1.188 -1.087) 1.763 5.654 ( 0.263 2.019 -0.176) 2.044 5.673 ( 0.648 0.738 0.633) 1.168 5.734 ( -0.247 -0.721 1.500) 1.683 5.761 ( -1.152 -2.280 0.815) 2.682 5.916 ( -0.708 0.115 -2.441) 2.545 5.917 ( -0.331 -0.063 -2.337) 2.361 5.987 ( 0.045 2.272 0.231) 2.284 6.041 ( 0.111 -2.493 0.513) 2.548 6.377 ( 0.534 0.533 1.484) 1.665 6.390 ( 1.521 -0.569 1.828) 2.445 12.488 ( -0.438 0.769 -1.959) 2.150 12.509 ( 0.114 -1.181 -1.345) 1.794 12.901 ( 0.366 1.436 2.103) 2.573 12.932 ( -1.275 -1.385 2.616) 3.223 13.216 ( 0.124 5.516 2.675) 6.131 13.345 ( -0.757 -6.180 1.880) 6.504 13.748 ( -0.628 1.364 -0.061) 1.503 13.776 ( -0.994 -0.986 -0.086) 1.403 13.870 ( 0.142 0.059 0.117) 0.193 13.872 ( 0.113 -0.132 0.126) 0.215 14.423 ( 0.369 0.281 0.869) 0.985 14.430 ( 0.254 -0.238 0.560) 0.659 14.694 ( -0.091 0.383 -0.499) 0.636 14.703 ( -0.061 -0.379 -0.359) 0.526 15.817 ( 0.218 0.621 0.065) 0.662 15.831 ( 0.005 -0.621 -0.117) 0.632 18.432 ( 0.511 2.674 0.064) 2.723 18.493 ( 0.136 -2.685 0.135) 2.692 18.691 ( -0.313 4.171 -1.432) 4.420 18.762 ( -0.454 -2.275 -2.552) 3.448 36.590 ( 0.068 0.170 0.119) 0.218 36.594 ( 0.155 -0.147 0.204) 0.295 36.793 ( -0.048 0.387 -0.161) 0.422 36.802 ( -0.068 -0.392 -0.193) 0.443 ======================= Grid point 10 (8/28) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 0.000 4.649 0.000) 4.649 0.605 ( 0.000 5.031 0.000) 5.031 0.731 ( -0.000 -3.007 0.000) 3.007 0.737 ( 0.000 -0.622 -0.000) 0.622 0.800 ( -0.000 0.130 0.000) 0.130 0.830 ( 0.000 0.609 -0.000) 0.609 0.848 ( 0.000 9.490 0.000) 9.490 0.906 ( -0.000 1.346 0.000) 1.346 0.939 ( 0.000 -0.532 0.000) 0.532 0.990 ( 0.000 2.763 0.000) 2.763 1.013 ( -0.000 -0.685 0.000) 0.685 1.050 ( 0.000 2.002 0.000) 2.002 1.102 ( 0.000 -7.380 0.000) 7.380 1.154 ( 0.000 -5.461 0.000) 5.461 1.210 ( 0.000 0.453 0.000) 0.453 1.218 ( -0.000 -0.038 0.000) 0.038 1.226 ( 0.000 0.233 0.000) 0.233 1.251 ( 0.000 -2.412 -0.000) 2.412 1.449 ( 0.000 0.399 0.000) 0.399 1.463 ( 0.000 -0.914 0.000) 0.914 1.477 ( 0.000 0.610 0.000) 0.610 1.484 ( 0.000 0.210 0.000) 0.210 1.520 ( 0.000 0.311 0.000) 0.311 1.529 ( 0.000 -0.579 0.000) 0.579 1.553 ( 0.000 2.240 0.000) 2.240 1.610 ( 0.000 -2.359 0.000) 2.359 1.634 ( 0.000 1.743 0.000) 1.743 1.637 ( -0.000 2.242 -0.000) 2.242 1.660 ( 0.000 0.090 0.000) 0.090 1.676 ( 0.000 -0.962 0.000) 0.962 1.714 ( 0.000 -0.807 0.000) 0.807 1.724 ( -0.000 -0.792 -0.000) 0.792 1.727 ( 0.000 0.005 0.000) 0.005 1.735 ( 0.000 -0.513 0.000) 0.513 1.748 ( 0.000 0.508 0.000) 0.508 1.762 ( 0.000 -0.160 0.000) 0.160 1.770 ( 0.000 -0.288 -0.000) 0.288 1.776 ( 0.000 -0.753 0.000) 0.753 1.795 ( 0.000 0.431 0.000) 0.431 1.817 ( 0.000 -2.154 0.000) 2.154 1.826 ( 0.000 0.827 -0.000) 0.827 1.858 ( 0.000 1.371 0.000) 1.371 1.859 ( 0.000 -2.452 -0.000) 2.452 1.886 ( 0.000 1.037 0.000) 1.037 1.896 ( 0.000 -1.062 0.000) 1.062 1.931 ( 0.000 -2.946 0.000) 2.946 2.034 ( 0.000 -0.296 0.000) 0.296 2.039 ( 0.000 -0.754 -0.000) 0.754 2.081 ( 0.000 0.902 0.000) 0.902 2.093 ( 0.000 1.219 -0.000) 1.219 2.102 ( 0.000 0.400 0.000) 0.400 2.109 ( 0.000 0.538 0.000) 0.538 2.119 ( 0.000 0.430 0.000) 0.430 2.140 ( 0.000 -0.320 0.000) 0.320 2.204 ( 0.000 -0.641 -0.000) 0.641 2.205 ( -0.000 0.562 0.000) 0.562 2.295 ( 0.000 0.053 0.000) 0.053 2.296 ( 0.000 -0.649 -0.000) 0.649 2.306 ( 0.000 1.860 0.000) 1.860 2.339 ( 0.000 -1.122 0.000) 1.122 2.377 ( 0.000 1.767 0.000) 1.767 2.392 ( 0.000 0.359 0.000) 0.359 2.563 ( 0.000 0.420 0.000) 0.420 2.590 ( 0.000 -0.584 -0.000) 0.584 2.632 ( 0.000 -1.666 -0.000) 1.666 2.639 ( -0.000 -0.725 0.000) 0.725 2.677 ( 0.000 1.163 0.000) 1.163 2.690 ( 0.000 -0.007 0.000) 0.007 2.737 ( 0.000 5.697 0.000) 5.697 2.814 ( 0.000 2.263 0.000) 2.263 2.863 ( 0.000 -4.832 -0.000) 4.832 2.864 ( -0.000 -1.906 0.000) 1.906 3.009 ( 0.202 0.586 -0.342) 0.708 3.009 ( -0.202 0.645 0.342) 0.757 3.132 ( 0.000 0.845 0.000) 0.845 3.153 ( 0.000 0.908 0.000) 0.908 3.162 ( 0.000 0.160 0.000) 0.160 3.172 ( 0.000 -2.638 0.000) 2.638 3.193 ( 0.000 0.759 0.000) 0.759 3.214 ( 0.000 -0.776 0.000) 0.776 3.240 ( 0.000 -0.363 0.000) 0.363 3.253 ( 0.000 -1.013 0.000) 1.013 3.314 ( 0.000 0.578 0.000) 0.578 3.316 ( 0.000 0.390 0.000) 0.390 3.345 ( 0.000 1.419 0.000) 1.419 3.395 ( 0.000 -1.611 0.000) 1.611 3.404 ( 0.000 -0.777 -0.000) 0.777 3.410 ( 0.000 -0.838 0.000) 0.838 3.443 ( 0.000 2.070 0.000) 2.070 3.461 ( -0.000 0.676 0.000) 0.676 3.489 ( 0.000 0.194 0.000) 0.194 3.517 ( 0.000 1.248 0.000) 1.248 3.544 ( 0.000 -1.516 0.000) 1.516 3.562 ( 0.000 0.683 0.000) 0.683 3.571 ( 0.000 -0.577 0.000) 0.577 3.580 ( 0.000 -2.727 -0.000) 2.727 3.626 ( 0.000 0.635 0.000) 0.635 3.637 ( 0.000 -0.328 0.000) 0.328 3.662 ( 0.000 0.399 0.000) 0.399 3.687 ( 0.000 -2.530 0.000) 2.530 3.736 ( 0.000 2.887 0.000) 2.887 3.767 ( 0.000 3.376 0.000) 3.376 3.778 ( 0.000 2.144 0.000) 2.144 3.816 ( 0.000 -2.186 0.000) 2.186 3.899 ( 0.000 -0.313 0.000) 0.313 3.906 ( 0.000 1.857 0.000) 1.857 3.942 ( 0.000 -1.125 0.000) 1.125 3.983 ( 0.000 -2.759 0.000) 2.759 4.011 ( 0.000 -0.483 0.000) 0.483 4.015 ( 0.000 -1.459 0.000) 1.459 4.048 ( 0.000 0.959 0.000) 0.959 4.080 ( 0.000 -1.493 0.000) 1.493 4.114 ( 0.000 0.492 0.000) 0.492 4.120 ( 0.000 -0.178 0.000) 0.178 4.133 ( 0.000 -0.124 0.000) 0.124 4.139 ( 0.000 -0.412 -0.000) 0.412 4.170 ( 0.000 1.632 0.000) 1.632 4.179 ( 0.000 2.620 0.000) 2.620 4.187 ( 0.000 0.616 0.000) 0.616 4.226 ( 0.000 -1.740 0.000) 1.740 4.265 ( -0.000 -1.287 0.000) 1.287 4.265 ( 0.000 -1.657 -0.000) 1.657 4.285 ( 0.000 0.367 0.000) 0.367 4.290 ( -0.000 -0.164 0.000) 0.164 4.311 ( 0.000 1.639 0.000) 1.639 4.332 ( 0.000 -0.007 0.000) 0.007 4.405 ( 0.000 1.554 0.000) 1.554 4.409 ( 0.000 0.558 0.000) 0.558 4.464 ( 0.000 0.046 0.000) 0.046 4.468 ( 0.000 0.021 -0.000) 0.021 4.476 ( 0.000 0.563 0.000) 0.563 4.520 ( 0.000 -2.961 0.000) 2.961 4.579 ( 0.000 0.090 0.000) 0.090 4.583 ( 0.000 0.037 0.000) 0.037 4.623 ( 0.000 1.724 -0.000) 1.724 4.646 ( 0.000 1.954 -0.000) 1.954 4.652 ( 0.000 0.153 0.000) 0.153 4.700 ( 0.000 -3.120 0.000) 3.120 4.741 ( 0.000 0.685 0.000) 0.685 4.761 ( 0.000 -1.130 -0.000) 1.130 4.832 ( 0.000 1.793 0.000) 1.793 4.883 ( 0.000 -2.850 0.000) 2.850 4.891 ( 0.000 1.779 0.000) 1.779 4.928 ( 0.000 -1.376 0.000) 1.376 5.073 ( 0.000 1.463 0.000) 1.463 5.103 ( 0.000 -1.325 0.000) 1.325 5.146 ( 0.000 0.906 0.000) 0.906 5.156 ( 0.000 0.060 0.000) 0.060 5.215 ( -0.000 -0.116 0.000) 0.116 5.218 ( 0.000 -0.444 -0.000) 0.444 5.374 ( 0.000 3.886 0.000) 3.886 5.448 ( 0.000 0.867 0.000) 0.867 5.451 ( 0.000 -2.872 0.000) 2.872 5.468 ( 0.000 -0.974 0.000) 0.974 5.536 ( 0.000 1.502 0.000) 1.502 5.558 ( 0.000 -0.735 0.000) 0.735 5.599 ( 0.000 1.088 0.000) 1.088 5.624 ( 0.000 -1.214 0.000) 1.214 5.657 ( 0.000 2.927 0.000) 2.927 5.683 ( 0.000 1.254 0.000) 1.254 5.743 ( 0.000 -1.738 0.000) 1.738 5.753 ( -0.000 -2.909 0.000) 2.909 5.893 ( 0.000 0.411 0.000) 0.411 5.900 ( 0.000 -0.305 -0.000) 0.305 5.989 ( 0.000 2.504 0.000) 2.504 6.045 ( 0.000 -2.391 0.000) 2.391 6.390 ( 0.000 1.033 0.000) 1.033 6.414 ( 0.000 -1.053 0.000) 1.053 12.473 ( 0.000 1.098 0.000) 1.098 12.503 ( 0.000 -1.559 0.000) 1.559 12.917 ( 0.000 1.155 0.000) 1.155 12.935 ( 0.000 -0.451 0.000) 0.451 13.232 ( 0.000 4.687 0.000) 4.687 13.347 ( 0.000 -5.450 0.000) 5.450 13.741 ( 0.000 1.235 0.000) 1.235 13.766 ( 0.000 -0.828 0.000) 0.828 13.872 ( 0.000 0.045 0.000) 0.045 13.874 ( 0.000 -0.129 0.000) 0.129 14.432 ( 0.000 0.181 0.000) 0.181 14.436 ( 0.000 -0.160 0.000) 0.160 14.690 ( 0.000 0.445 0.000) 0.445 14.700 ( 0.000 -0.431 0.000) 0.431 15.819 ( 0.000 0.472 0.000) 0.472 15.830 ( 0.000 -0.485 0.000) 0.485 18.437 ( 0.000 2.577 0.000) 2.577 18.495 ( 0.000 -2.522 0.000) 2.522 18.685 ( 0.000 3.037 0.000) 3.037 18.746 ( 0.000 -2.349 0.000) 2.349 36.591 ( 0.000 0.227 0.000) 0.227 36.596 ( 0.000 -0.201 0.000) 0.201 36.792 ( 0.000 0.373 0.000) 0.373 36.800 ( 0.000 -0.377 0.000) 0.377 ======================= Grid point 21 (9/28) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.328 ( -0.660 0.000 13.156) 13.173 0.406 ( -5.800 0.000 16.022) 17.040 0.629 ( -0.124 0.000 21.564) 21.564 0.708 ( -0.539 0.000 2.075) 2.144 0.753 ( -0.980 0.000 3.508) 3.643 0.793 ( 1.752 0.000 -1.987) 2.649 0.848 ( -1.268 0.000 -5.155) 5.308 0.856 ( 2.648 0.000 -3.979) 4.780 0.961 ( -3.334 0.000 -2.884) 4.408 1.045 ( 1.852 0.000 3.516) 3.974 1.047 ( 0.599 0.000 0.228) 0.641 1.069 ( 0.512 0.000 0.037) 0.513 1.103 ( -1.094 0.000 -0.804) 1.358 1.135 ( 2.351 0.000 -6.095) 6.532 1.155 ( -0.097 0.000 1.206) 1.210 1.215 ( 1.614 0.000 -0.944) 1.870 1.219 ( 1.764 0.000 -0.940) 1.999 1.234 ( 0.339 0.000 0.229) 0.409 1.406 ( -0.216 0.000 0.753) 0.783 1.418 ( 0.404 0.000 0.413) 0.577 1.457 ( 0.911 0.000 3.191) 3.318 1.476 ( -0.577 0.000 1.380) 1.496 1.499 ( 0.550 0.000 0.370) 0.663 1.505 ( 0.218 0.000 1.480) 1.496 1.559 ( 0.424 0.000 0.840) 0.941 1.572 ( 2.385 0.000 3.464) 4.206 1.642 ( -1.021 0.000 1.416) 1.746 1.647 ( -2.352 0.000 0.925) 2.528 1.671 ( -0.416 0.000 1.631) 1.684 1.678 ( 0.218 0.000 0.064) 0.227 1.694 ( 0.079 0.000 2.052) 2.054 1.696 ( -0.867 0.000 0.362) 0.939 1.730 ( 1.197 0.000 -2.705) 2.958 1.738 ( 1.344 0.000 1.270) 1.849 1.758 ( 0.419 0.000 0.945) 1.034 1.767 ( -0.470 0.000 -0.125) 0.486 1.787 ( 0.333 0.000 -0.154) 0.367 1.806 ( 0.659 0.000 -0.163) 0.679 1.825 ( 0.141 0.000 -1.140) 1.149 1.840 ( -0.763 0.000 1.262) 1.475 1.847 ( -0.607 0.000 -0.334) 0.693 1.887 ( -0.313 0.000 -1.104) 1.147 1.903 ( 0.367 0.000 1.431) 1.478 1.930 ( -0.246 0.000 0.585) 0.635 1.950 ( 0.037 0.000 -0.747) 0.748 1.980 ( -0.235 0.000 -1.454) 1.472 2.035 ( -0.211 0.000 -1.841) 1.853 2.048 ( 0.751 0.000 -2.645) 2.750 2.056 ( -0.152 0.000 -2.060) 2.066 2.098 ( -1.120 0.000 -2.607) 2.837 2.124 ( 0.051 0.000 -2.267) 2.267 2.152 ( -0.358 0.000 -1.927) 1.960 2.158 ( 0.008 0.000 1.181) 1.181 2.162 ( -0.594 0.000 1.836) 1.930 2.216 ( -2.587 0.000 -1.705) 3.099 2.248 ( -0.119 0.000 -1.032) 1.039 2.262 ( -0.156 0.000 1.646) 1.653 2.306 ( -0.334 0.000 -0.910) 0.970 2.319 ( 0.550 0.000 1.193) 1.314 2.354 ( -0.469 0.000 -1.214) 1.302 2.384 ( -0.699 0.000 0.816) 1.074 2.425 ( 0.293 0.000 -5.197) 5.206 2.541 ( 1.619 0.000 -0.798) 1.805 2.575 ( 0.101 0.000 -1.629) 1.633 2.603 ( -0.744 0.000 1.453) 1.633 2.653 ( -0.359 0.000 -1.767) 1.803 2.684 ( -1.423 0.000 0.309) 1.457 2.694 ( -0.275 0.000 -0.919) 0.959 2.754 ( -1.034 0.000 0.728) 1.265 2.804 ( -0.813 0.000 0.909) 1.219 2.859 ( 0.344 0.000 0.160) 0.379 2.898 ( 1.060 0.000 -2.178) 2.423 3.003 ( -0.259 0.000 -0.808) 0.849 3.046 ( -0.925 0.000 -0.723) 1.174 3.126 ( -0.584 0.000 2.979) 3.036 3.136 ( 0.401 0.000 -0.014) 0.401 3.150 ( -0.292 0.000 -1.245) 1.279 3.168 ( 1.324 0.000 -0.516) 1.421 3.172 ( 0.481 0.000 0.101) 0.491 3.203 ( 0.239 0.000 1.042) 1.069 3.250 ( -0.522 0.000 0.073) 0.527 3.276 ( -0.154 0.000 -0.509) 0.532 3.298 ( -0.283 0.000 -0.999) 1.039 3.338 ( 0.538 0.000 -2.338) 2.399 3.349 ( 1.014 0.000 1.241) 1.602 3.373 ( -0.566 0.000 0.438) 0.716 3.404 ( 0.060 0.000 1.798) 1.799 3.416 ( 0.978 0.000 0.226) 1.003 3.447 ( 1.448 0.000 -1.629) 2.179 3.466 ( -0.303 0.000 -0.790) 0.846 3.485 ( -0.952 0.000 -0.091) 0.956 3.500 ( 2.150 0.000 0.292) 2.169 3.520 ( -0.308 0.000 0.356) 0.471 3.581 ( 0.147 0.000 -0.043) 0.153 3.582 ( -0.221 0.000 1.066) 1.088 3.615 ( 0.244 0.000 0.094) 0.262 3.621 ( -0.874 0.000 2.433) 2.585 3.646 ( -1.924 0.000 -0.372) 1.960 3.647 ( 0.701 0.000 -2.236) 2.343 3.678 ( 0.843 0.000 -0.746) 1.125 3.740 ( -0.816 0.000 2.459) 2.591 3.749 ( -1.109 0.000 -1.899) 2.199 3.777 ( -1.015 0.000 1.540) 1.844 3.808 ( 0.261 0.000 -1.892) 1.910 3.882 ( 0.512 0.000 0.095) 0.521 3.911 ( 0.847 0.000 -1.233) 1.496 3.946 ( 0.304 0.000 1.636) 1.664 3.963 ( -0.060 0.000 -0.112) 0.127 3.993 ( 0.510 0.000 -0.452) 0.682 4.037 ( -0.175 0.000 -0.172) 0.246 4.075 ( 0.475 0.000 -1.127) 1.223 4.079 ( 0.469 0.000 0.163) 0.497 4.098 ( 0.515 0.000 0.772) 0.928 4.106 ( 0.262 0.000 0.718) 0.764 4.140 ( -0.444 0.000 0.474) 0.649 4.147 ( 0.181 0.000 -1.011) 1.027 4.156 ( -0.268 0.000 1.036) 1.070 4.167 ( 0.160 0.000 -0.543) 0.566 4.178 ( -0.279 0.000 0.164) 0.323 4.227 ( 1.240 0.000 1.407) 1.875 4.245 ( 0.470 0.000 1.243) 1.329 4.266 ( 0.161 0.000 0.774) 0.791 4.288 ( -0.468 0.000 0.731) 0.868 4.293 ( 0.807 0.000 -0.657) 1.041 4.312 ( -1.041 0.000 0.321) 1.090 4.381 ( -0.952 0.000 0.763) 1.220 4.384 ( -3.066 0.000 -0.570) 3.118 4.420 ( -0.122 0.000 -1.370) 1.376 4.467 ( 0.023 0.000 0.645) 0.645 4.491 ( 0.911 0.000 -1.997) 2.195 4.496 ( -0.738 0.000 -1.403) 1.585 4.533 ( 0.696 0.000 -0.555) 0.890 4.563 ( 0.164 0.000 0.883) 0.898 4.587 ( -0.226 0.000 -0.673) 0.710 4.604 ( -0.878 0.000 -0.565) 1.045 4.609 ( -0.161 0.000 1.714) 1.721 4.664 ( 0.860 0.000 1.040) 1.349 4.708 ( -1.268 0.000 2.818) 3.090 4.777 ( -0.595 0.000 -0.018) 0.595 4.780 ( -0.350 0.000 -0.676) 0.761 4.848 ( 1.609 0.000 1.672) 2.320 4.867 ( -0.650 0.000 -1.963) 2.068 4.934 ( -1.863 0.000 0.694) 1.988 4.941 ( -1.674 0.000 -2.714) 3.189 5.080 ( 2.936 0.000 0.674) 3.013 5.101 ( 1.419 0.000 1.186) 1.849 5.133 ( 0.168 0.000 2.222) 2.228 5.173 ( -0.226 0.000 -0.426) 0.482 5.237 ( 0.944 0.000 -3.597) 3.719 5.260 ( -0.493 0.000 -2.125) 2.182 5.399 ( -1.990 0.000 1.013) 2.233 5.425 ( -0.407 0.000 -0.864) 0.956 5.446 ( -1.663 0.000 1.579) 2.293 5.491 ( 2.245 0.000 0.443) 2.288 5.561 ( 0.782 0.000 -0.061) 0.784 5.575 ( 1.019 0.000 -0.063) 1.021 5.588 ( -0.336 0.000 -1.445) 1.484 5.600 ( -0.189 0.000 -1.046) 1.063 5.651 ( 0.238 0.000 0.238) 0.336 5.659 ( -0.442 0.000 -0.359) 0.569 5.772 ( 0.417 0.000 2.121) 2.162 5.802 ( -0.056 0.000 -0.050) 0.076 5.919 ( -0.438 0.000 -1.467) 1.531 5.921 ( -1.696 0.000 -2.304) 2.861 5.990 ( 4.688 0.000 -0.204) 4.692 5.992 ( -1.084 0.000 -0.038) 1.084 6.325 ( 1.019 0.000 3.175) 3.335 6.370 ( 0.022 0.000 1.181) 1.181 12.505 ( 0.347 0.000 -1.821) 1.853 12.509 ( -1.269 0.000 -2.595) 2.888 12.898 ( -0.320 0.000 5.472) 5.481 13.114 ( 0.065 0.000 5.464) 5.465 13.150 ( -3.623 0.000 -3.956) 5.364 13.312 ( 12.951 0.000 -3.148) 13.328 13.777 ( -1.125 0.000 2.073) 2.359 13.814 ( -0.125 0.000 -0.015) 0.126 13.862 ( 0.212 0.000 0.081) 0.227 13.868 ( 0.032 0.000 -0.041) 0.052 14.421 ( 0.178 0.000 0.604) 0.630 14.438 ( 0.315 0.000 0.021) 0.316 14.699 ( -0.367 0.000 -0.142) 0.394 14.708 ( -0.040 0.000 -0.398) 0.400 15.802 ( -0.057 0.000 0.502) 0.505 15.832 ( 0.299 0.000 -0.607) 0.677 18.390 ( -0.358 0.000 0.654) 0.746 18.465 ( 1.569 0.000 -2.923) 3.317 18.670 ( -1.879 0.000 4.196) 4.598 18.863 ( -8.449 0.000 -3.887) 9.300 36.589 ( -0.056 0.000 0.192) 0.200 36.589 ( 0.125 0.000 0.215) 0.249 36.794 ( -0.189 0.000 -0.002) 0.189 36.807 ( 0.033 0.000 -0.412) 0.413 ======================= Grid point 22 (10/28) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 2.510 0.000 11.210) 11.488 0.504 ( -0.989 0.000 11.411) 11.453 0.695 ( 0.384 0.000 -0.437) 0.581 0.706 ( -0.774 0.000 -2.095) 2.234 0.757 ( -2.616 0.000 0.739) 2.719 0.824 ( 0.579 0.000 1.045) 1.195 0.830 ( 2.854 0.000 -3.287) 4.353 0.872 ( 2.705 0.000 1.133) 2.933 0.946 ( -2.314 0.000 7.948) 8.278 0.984 ( -2.098 0.000 -4.385) 4.861 1.060 ( -0.546 0.000 -1.335) 1.442 1.066 ( -2.146 0.000 -0.466) 2.196 1.131 ( 2.500 0.000 -1.794) 3.077 1.140 ( 2.102 0.000 4.070) 4.581 1.190 ( 0.669 0.000 1.639) 1.771 1.210 ( 0.442 0.000 -1.973) 2.022 1.243 ( 1.312 0.000 -1.749) 2.186 1.251 ( 1.736 0.000 -1.775) 2.483 1.417 ( 0.796 0.000 0.408) 0.894 1.436 ( 1.274 0.000 -0.038) 1.274 1.478 ( -0.798 0.000 1.006) 1.284 1.499 ( 0.148 0.000 2.580) 2.584 1.511 ( 0.478 0.000 0.144) 0.499 1.531 ( 0.576 0.000 1.487) 1.594 1.579 ( -1.079 0.000 0.833) 1.363 1.617 ( -0.977 0.000 1.334) 1.654 1.626 ( 0.813 0.000 0.513) 0.961 1.636 ( -1.211 0.000 1.196) 1.702 1.677 ( -0.816 0.000 1.591) 1.788 1.686 ( -0.546 0.000 1.189) 1.308 1.698 ( 0.642 0.000 1.231) 1.388 1.718 ( 0.437 0.000 -1.694) 1.749 1.732 ( 0.828 0.000 2.344) 2.486 1.755 ( 0.174 0.000 -1.014) 1.029 1.760 ( -0.327 0.000 -0.400) 0.517 1.771 ( 0.139 0.000 0.531) 0.548 1.788 ( 0.327 0.000 -0.299) 0.443 1.801 ( -0.299 0.000 -1.730) 1.756 1.812 ( -0.741 0.000 0.879) 1.150 1.829 ( -1.104 0.000 -0.136) 1.112 1.844 ( -0.388 0.000 1.322) 1.378 1.859 ( -1.120 0.000 -0.826) 1.392 1.889 ( -1.448 0.000 -2.523) 2.909 1.902 ( -1.021 0.000 -1.993) 2.239 1.940 ( -0.135 0.000 -0.610) 0.625 1.968 ( 0.529 0.000 -1.137) 1.254 2.024 ( 0.159 0.000 -2.861) 2.866 2.032 ( 0.615 0.000 0.348) 0.707 2.049 ( 0.714 0.000 -0.482) 0.861 2.056 ( -0.338 0.000 -1.449) 1.488 2.116 ( 0.680 0.000 -0.443) 0.812 2.116 ( -0.851 0.000 -2.557) 2.695 2.158 ( -2.800 0.000 0.924) 2.949 2.167 ( -1.187 0.000 2.592) 2.851 2.173 ( 0.527 0.000 0.432) 0.681 2.228 ( 0.297 0.000 -2.486) 2.504 2.282 ( -0.094 0.000 1.505) 1.508 2.292 ( -0.569 0.000 0.346) 0.666 2.333 ( -0.574 0.000 -0.495) 0.758 2.347 ( 0.402 0.000 0.717) 0.822 2.368 ( -1.210 0.000 -0.453) 1.292 2.383 ( 0.202 0.000 -2.289) 2.298 2.563 ( 1.592 0.000 -0.997) 1.878 2.570 ( 0.425 0.000 -0.714) 0.831 2.610 ( -0.734 0.000 2.137) 2.260 2.643 ( 0.533 0.000 -0.329) 0.627 2.670 ( 0.425 0.000 -1.043) 1.126 2.680 ( -0.136 0.000 -1.109) 1.117 2.740 ( -1.966 0.000 2.062) 2.849 2.799 ( -1.192 0.000 1.363) 1.810 2.863 ( 0.894 0.000 -1.343) 1.614 2.899 ( 1.237 0.000 -1.504) 1.947 2.999 ( -0.209 0.000 0.674) 0.705 3.025 ( -0.876 0.000 -0.274) 0.918 3.123 ( -0.227 0.000 -0.978) 1.004 3.142 ( 0.712 0.000 -0.677) 0.982 3.151 ( -0.526 0.000 1.690) 1.770 3.181 ( 0.297 0.000 0.339) 0.451 3.182 ( 1.135 0.000 -0.577) 1.273 3.215 ( -0.042 0.000 0.512) 0.514 3.257 ( 0.533 0.000 0.799) 0.961 3.263 ( 0.139 0.000 -0.907) 0.918 3.301 ( -0.025 0.000 1.231) 1.231 3.329 ( 0.603 0.000 -1.446) 1.566 3.334 ( -1.283 0.000 -2.446) 2.762 3.381 ( 0.239 0.000 1.614) 1.631 3.418 ( -0.030 0.000 -0.787) 0.787 3.419 ( -0.077 0.000 1.183) 1.186 3.448 ( -0.353 0.000 -1.248) 1.297 3.453 ( -0.623 0.000 -0.611) 0.873 3.460 ( 0.639 0.000 -1.289) 1.438 3.530 ( -0.212 0.000 1.615) 1.629 3.533 ( 1.189 0.000 0.213) 1.208 3.579 ( -0.463 0.000 0.175) 0.495 3.590 ( -0.368 0.000 1.620) 1.661 3.615 ( -0.250 0.000 0.426) 0.494 3.624 ( -0.181 0.000 -0.992) 1.009 3.636 ( 0.475 0.000 -1.368) 1.448 3.643 ( 0.281 0.000 1.506) 1.532 3.682 ( 0.599 0.000 -0.688) 0.912 3.717 ( -0.477 0.000 -1.017) 1.123 3.743 ( -0.936 0.000 0.960) 1.341 3.782 ( -0.726 0.000 2.212) 2.328 3.794 ( 0.132 0.000 -1.382) 1.388 3.889 ( -0.027 0.000 0.538) 0.538 3.914 ( 1.050 0.000 -1.547) 1.869 3.961 ( 0.074 0.000 -0.408) 0.415 3.977 ( 0.694 0.000 1.944) 2.064 4.000 ( 0.646 0.000 -0.023) 0.646 4.033 ( 0.111 0.000 -0.073) 0.133 4.059 ( 0.112 0.000 -2.492) 2.495 4.083 ( 0.521 0.000 -0.832) 0.982 4.108 ( 0.266 0.000 0.182) 0.322 4.119 ( 0.051 0.000 0.600) 0.603 4.132 ( -0.112 0.000 0.284) 0.305 4.147 ( -0.290 0.000 -0.650) 0.712 4.147 ( -0.319 0.000 -0.046) 0.323 4.171 ( -0.074 0.000 -0.021) 0.077 4.186 ( -0.527 0.000 2.399) 2.456 4.254 ( -0.069 0.000 -0.671) 0.675 4.261 ( 1.056 0.000 0.849) 1.355 4.271 ( 0.237 0.000 -0.365) 0.435 4.286 ( -0.094 0.000 -0.949) 0.953 4.290 ( 0.018 0.000 0.080) 0.082 4.321 ( 0.042 0.000 1.970) 1.971 4.334 ( -2.150 0.000 0.285) 2.169 4.387 ( -0.156 0.000 2.164) 2.170 4.406 ( -0.338 0.000 -0.555) 0.650 4.458 ( -0.863 0.000 -1.997) 2.175 4.476 ( -0.144 0.000 1.085) 1.095 4.477 ( 0.160 0.000 -1.389) 1.398 4.539 ( 0.786 0.000 -0.388) 0.877 4.582 ( 0.595 0.000 0.522) 0.792 4.590 ( 0.032 0.000 0.454) 0.455 4.592 ( 0.245 0.000 -0.115) 0.271 4.611 ( -0.455 0.000 -0.082) 0.463 4.700 ( -1.956 0.000 0.229) 1.969 4.701 ( 1.219 0.000 2.397) 2.690 4.765 ( -0.469 0.000 -0.311) 0.563 4.772 ( -0.497 0.000 1.391) 1.477 4.838 ( -0.992 0.000 -0.687) 1.207 4.890 ( -0.007 0.000 -1.612) 1.612 4.900 ( 0.749 0.000 1.718) 1.874 4.928 ( -0.525 0.000 0.928) 1.067 5.095 ( -0.099 0.000 -0.061) 0.116 5.123 ( 0.836 0.000 -1.088) 1.372 5.144 ( -1.924 0.000 1.793) 2.630 5.168 ( -0.237 0.000 0.659) 0.700 5.214 ( 0.466 0.000 -2.167) 2.217 5.218 ( -1.083 0.000 -2.480) 2.706 5.375 ( -2.753 0.000 2.019) 3.414 5.421 ( 0.661 0.000 -0.280) 0.718 5.437 ( 0.392 0.000 0.079) 0.399 5.531 ( 0.865 0.000 -0.665) 1.091 5.549 ( -1.477 0.000 -0.383) 1.526 5.559 ( -0.430 0.000 0.933) 1.027 5.577 ( -0.500 0.000 -1.299) 1.392 5.604 ( 1.211 0.000 -0.597) 1.350 5.648 ( -0.276 0.000 -0.279) 0.392 5.659 ( 0.146 0.000 0.512) 0.532 5.780 ( -0.736 0.000 1.504) 1.674 5.800 ( -0.373 0.000 0.273) 0.462 5.897 ( 0.217 0.000 -0.875) 0.901 5.899 ( -0.185 0.000 -1.387) 1.399 5.972 ( -0.884 0.000 -0.168) 0.900 6.047 ( 2.545 0.000 -1.382) 2.896 6.377 ( -0.086 0.000 -0.001) 0.086 6.378 ( 1.827 0.000 1.782) 2.552 12.471 ( -0.728 0.000 -1.113) 1.330 12.501 ( 0.877 0.000 -0.971) 1.308 12.941 ( -1.406 0.000 5.435) 5.614 13.041 ( -4.239 0.000 -1.994) 4.685 13.166 ( 0.073 0.000 2.649) 2.650 13.380 ( 3.243 0.000 -6.332) 7.115 13.767 ( -2.121 0.000 1.885) 2.838 13.803 ( -1.104 0.000 -0.024) 1.104 13.867 ( 0.224 0.000 0.093) 0.242 13.870 ( 0.220 0.000 -0.185) 0.287 14.431 ( 0.251 0.000 0.389) 0.462 14.435 ( -0.344 0.000 0.205) 0.401 14.691 ( -0.421 0.000 0.117) 0.437 14.704 ( 0.022 0.000 -0.236) 0.237 15.809 ( 0.175 0.000 0.527) 0.555 15.830 ( 0.298 0.000 -0.745) 0.802 18.396 ( 0.214 0.000 0.663) 0.696 18.465 ( 1.996 0.000 -2.803) 3.441 18.696 ( -1.364 0.000 5.586) 5.750 18.767 ( -1.388 0.000 -0.921) 1.666 36.590 ( -0.053 0.000 0.099) 0.112 36.594 ( 0.211 0.000 0.126) 0.245 36.791 ( -0.209 0.000 0.164) 0.266 36.803 ( 0.051 0.000 -0.323) 0.327 ======================= Grid point 23 (11/28) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( -3.776 0.000 2.472) 4.513 0.580 ( -0.906 0.000 4.994) 5.075 0.706 ( 3.300 0.000 1.485) 3.619 0.709 ( 0.662 0.000 -1.740) 1.862 0.750 ( 0.221 0.000 2.455) 2.465 0.835 ( 2.239 0.000 -0.879) 2.405 0.838 ( -0.334 0.000 0.157) 0.369 0.909 ( -1.551 0.000 -1.664) 2.275 0.938 ( -4.479 0.000 0.319) 4.491 0.963 ( 2.293 0.000 4.625) 5.162 1.035 ( -1.193 0.000 0.552) 1.314 1.040 ( -0.394 0.000 -0.402) 0.563 1.154 ( 1.529 0.000 -1.075) 1.869 1.163 ( -0.544 0.000 -9.120) 9.137 1.185 ( 0.289 0.000 -2.653) 2.668 1.198 ( 0.977 0.000 -2.361) 2.555 1.229 ( 0.636 0.000 1.449) 1.583 1.252 ( 1.612 0.000 -3.320) 3.691 1.436 ( 0.766 0.000 -0.292) 0.820 1.451 ( 0.945 0.000 -0.673) 1.160 1.470 ( -0.548 0.000 0.158) 0.570 1.508 ( -0.125 0.000 -2.173) 2.177 1.516 ( -0.990 0.000 1.574) 1.860 1.531 ( -0.259 0.000 -1.900) 1.917 1.532 ( -1.802 0.000 -1.806) 2.551 1.615 ( 0.044 0.000 -2.944) 2.944 1.621 ( -1.506 0.000 1.299) 1.989 1.627 ( -0.932 0.000 1.787) 2.015 1.675 ( -0.420 0.000 0.893) 0.987 1.685 ( -0.674 0.000 0.379) 0.773 1.707 ( 0.254 0.000 -1.820) 1.838 1.710 ( 0.410 0.000 -0.534) 0.673 1.743 ( -0.713 0.000 -0.994) 1.223 1.743 ( -0.634 0.000 -1.101) 1.270 1.754 ( -0.288 0.000 -1.024) 1.064 1.761 ( -0.561 0.000 0.162) 0.584 1.770 ( -0.789 0.000 -0.355) 0.865 1.798 ( 0.194 0.000 -0.064) 0.204 1.815 ( 1.020 0.000 -2.541) 2.738 1.816 ( -2.328 0.000 0.487) 2.379 1.841 ( -0.098 0.000 0.809) 0.815 1.866 ( 1.525 0.000 1.337) 2.028 1.888 ( 0.817 0.000 4.050) 4.131 1.892 ( -0.305 0.000 2.641) 2.658 1.923 ( -1.101 0.000 -0.157) 1.112 1.974 ( 0.599 0.000 0.419) 0.731 2.018 ( 0.904 0.000 -1.060) 1.393 2.042 ( 0.408 0.000 0.431) 0.593 2.055 ( 0.828 0.000 -0.617) 1.033 2.061 ( 0.282 0.000 1.615) 1.639 2.091 ( 0.218 0.000 0.693) 0.727 2.116 ( -0.628 0.000 1.776) 1.884 2.166 ( -0.410 0.000 3.148) 3.175 2.177 ( -1.024 0.000 2.275) 2.495 2.184 ( 0.457 0.000 0.688) 0.826 2.213 ( 0.509 0.000 -0.992) 1.115 2.275 ( -0.902 0.000 0.451) 1.008 2.300 ( -0.449 0.000 0.608) 0.756 2.326 ( 0.327 0.000 -1.816) 1.845 2.333 ( -0.189 0.000 -0.651) 0.678 2.352 ( -0.347 0.000 0.924) 0.987 2.395 ( 0.327 0.000 1.973) 2.000 2.557 ( 0.159 0.000 -2.313) 2.319 2.564 ( 0.832 0.000 -2.472) 2.608 2.621 ( -0.726 0.000 1.938) 2.069 2.667 ( 0.020 0.000 -0.831) 0.831 2.669 ( 1.064 0.000 2.109) 2.362 2.672 ( 0.631 0.000 -0.740) 0.973 2.742 ( -1.375 0.000 3.800) 4.041 2.795 ( -1.215 0.000 1.852) 2.215 2.862 ( 1.125 0.000 -2.101) 2.383 2.908 ( 1.229 0.000 -0.772) 1.452 3.006 ( -0.467 0.000 1.699) 1.762 3.014 ( -0.429 0.000 0.492) 0.653 3.115 ( -0.047 0.000 -0.350) 0.353 3.144 ( 0.621 0.000 -1.279) 1.422 3.153 ( -0.413 0.000 0.148) 0.439 3.188 ( 0.354 0.000 -0.914) 0.980 3.189 ( -0.042 0.000 0.893) 0.894 3.215 ( 0.248 0.000 -0.562) 0.615 3.260 ( -0.308 0.000 -1.790) 1.816 3.268 ( 0.569 0.000 0.609) 0.833 3.306 ( 0.113 0.000 0.065) 0.131 3.311 ( -0.136 0.000 0.341) 0.367 3.330 ( 0.429 0.000 0.578) 0.720 3.392 ( 0.424 0.000 -1.046) 1.129 3.411 ( -0.375 0.000 0.743) 0.832 3.420 ( -0.415 0.000 -1.557) 1.612 3.422 ( -1.159 0.000 -1.477) 1.877 3.433 ( -0.022 0.000 -0.001) 0.022 3.470 ( 1.342 0.000 -1.180) 1.787 3.541 ( -0.885 0.000 2.255) 2.422 3.548 ( 0.900 0.000 -0.870) 1.252 3.569 ( -0.937 0.000 0.587) 1.106 3.601 ( -0.143 0.000 -2.234) 2.238 3.601 ( -0.422 0.000 1.613) 1.667 3.617 ( -0.105 0.000 -0.214) 0.239 3.632 ( 0.724 0.000 -1.192) 1.395 3.663 ( 0.158 0.000 1.096) 1.107 3.680 ( 0.576 0.000 -1.899) 1.984 3.720 ( 0.102 0.000 1.865) 1.867 3.738 ( -0.698 0.000 1.098) 1.301 3.785 ( -0.032 0.000 -0.331) 0.333 3.795 ( -0.680 0.000 2.180) 2.284 3.890 ( -0.383 0.000 0.199) 0.431 3.912 ( 1.131 0.000 -2.055) 2.345 3.956 ( 0.199 0.000 -0.801) 0.826 4.001 ( 0.006 0.000 1.404) 1.404 4.008 ( 0.443 0.000 -0.598) 0.744 4.030 ( 0.134 0.000 -2.885) 2.888 4.042 ( 0.528 0.000 0.460) 0.701 4.083 ( 0.536 0.000 -0.901) 1.049 4.114 ( -0.693 0.000 0.179) 0.716 4.115 ( 0.379 0.000 0.269) 0.465 4.137 ( -0.039 0.000 -0.332) 0.334 4.140 ( -0.508 0.000 -0.021) 0.509 4.149 ( 0.468 0.000 1.282) 1.365 4.158 ( -0.573 0.000 -1.038) 1.186 4.200 ( -0.866 0.000 2.203) 2.367 4.227 ( -0.238 0.000 -2.873) 2.883 4.265 ( 0.482 0.000 -1.982) 2.040 4.277 ( 0.123 0.000 0.509) 0.523 4.288 ( 0.263 0.000 -1.292) 1.319 4.295 ( 0.327 0.000 1.896) 1.925 4.320 ( -0.685 0.000 1.590) 1.732 4.332 ( -0.807 0.000 1.089) 1.355 4.400 ( 0.165 0.000 0.015) 0.166 4.405 ( -1.079 0.000 2.428) 2.657 4.443 ( 0.800 0.000 -0.527) 0.958 4.471 ( 0.133 0.000 -0.427) 0.447 4.486 ( -0.179 0.000 1.223) 1.236 4.554 ( 1.115 0.000 0.063) 1.117 4.580 ( -1.002 0.000 -0.761) 1.259 4.582 ( 0.355 0.000 -0.981) 1.043 4.601 ( -0.223 0.000 -0.333) 0.400 4.615 ( 0.784 0.000 1.192) 1.427 4.654 ( -2.200 0.000 -1.370) 2.592 4.742 ( -0.045 0.000 1.155) 1.156 4.760 ( 0.385 0.000 1.090) 1.156 4.773 ( -1.345 0.000 0.081) 1.347 4.830 ( -0.164 0.000 1.574) 1.583 4.875 ( -0.010 0.000 0.164) 0.165 4.925 ( -0.340 0.000 -0.084) 0.350 4.933 ( 0.884 0.000 -0.113) 0.891 5.085 ( -1.659 0.000 0.716) 1.807 5.121 ( -1.152 0.000 0.259) 1.180 5.122 ( 0.727 0.000 -0.988) 1.227 5.154 ( -1.006 0.000 -1.299) 1.644 5.198 ( 0.855 0.000 -0.736) 1.128 5.218 ( 0.783 0.000 0.582) 0.976 5.352 ( -1.962 0.000 1.408) 2.415 5.438 ( 0.839 0.000 0.874) 1.212 5.460 ( 1.702 0.000 0.671) 1.829 5.491 ( -1.661 0.000 -2.169) 2.732 5.526 ( -1.222 0.000 0.208) 1.240 5.547 ( -0.267 0.000 -2.083) 2.100 5.600 ( 0.950 0.000 2.216) 2.411 5.610 ( 0.588 0.000 -0.920) 1.092 5.645 ( 0.085 0.000 0.124) 0.150 5.664 ( -0.067 0.000 0.300) 0.307 5.777 ( -0.920 0.000 0.193) 0.940 5.790 ( -0.532 0.000 -0.865) 1.016 5.896 ( 0.182 0.000 1.565) 1.576 5.907 ( 0.680 0.000 1.340) 1.503 5.962 ( -0.245 0.000 -0.117) 0.271 6.057 ( 0.697 0.000 -1.516) 1.668 6.368 ( 0.066 0.000 -1.502) 1.504 6.410 ( 1.020 0.000 -0.748) 1.265 12.465 ( 0.165 0.000 0.998) 1.012 12.515 ( 1.024 0.000 0.450) 1.118 12.954 ( -3.398 0.000 3.901) 5.174 12.963 ( -2.960 0.000 -1.809) 3.469 13.165 ( -0.050 0.000 -2.125) 2.126 13.347 ( 2.157 0.000 -7.031) 7.354 13.754 ( -1.632 0.000 1.660) 2.328 13.783 ( -0.965 0.000 0.109) 0.971 13.870 ( 0.102 0.000 -0.012) 0.102 13.871 ( 0.233 0.000 -0.350) 0.421 14.430 ( -0.225 0.000 -0.382) 0.444 14.434 ( 0.074 0.000 -0.327) 0.335 14.691 ( -0.122 0.000 0.697) 0.707 14.705 ( 0.146 0.000 0.143) 0.204 15.816 ( 0.011 0.000 0.394) 0.394 15.829 ( 0.396 0.000 -0.534) 0.665 18.407 ( 0.210 0.000 0.615) 0.650 18.472 ( 2.104 0.000 -2.610) 3.353 18.728 ( -2.747 0.000 6.279) 6.854 18.763 ( 1.038 0.000 0.214) 1.060 36.589 ( -0.047 0.000 -0.021) 0.051 36.597 ( 0.091 0.000 -0.146) 0.172 36.791 ( -0.158 0.000 0.387) 0.418 36.803 ( 0.137 0.000 -0.099) 0.169 ======================= Grid point 24 (12/28) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( -6.818 0.000 2.304) 7.197 0.567 ( -6.864 0.000 5.278) 8.659 0.657 ( 0.074 0.000 -7.971) 7.972 0.669 ( -6.269 0.000 -12.427) 13.919 0.795 ( 2.655 0.000 0.816) 2.778 0.811 ( -2.405 0.000 2.491) 3.462 0.867 ( -0.206 0.000 -0.733) 0.761 0.888 ( 1.531 0.000 -1.910) 2.448 0.899 ( 0.102 0.000 4.849) 4.851 1.002 ( 0.205 0.000 -7.949) 7.952 1.046 ( 0.746 0.000 5.128) 5.182 1.051 ( 1.168 0.000 0.938) 1.498 1.072 ( 1.103 0.000 0.472) 1.200 1.157 ( -0.710 0.000 -2.181) 2.294 1.175 ( 1.589 0.000 0.296) 1.616 1.194 ( 1.461 0.000 -2.254) 2.686 1.235 ( 0.748 0.000 -3.764) 3.838 1.248 ( 0.447 0.000 -0.336) 0.559 1.414 ( -1.650 0.000 -1.304) 2.104 1.454 ( 0.105 0.000 -0.776) 0.783 1.467 ( -0.341 0.000 -2.677) 2.699 1.469 ( -0.461 0.000 -0.504) 0.683 1.500 ( 0.584 0.000 -0.227) 0.626 1.507 ( -1.383 0.000 -0.433) 1.450 1.511 ( -0.081 0.000 -1.771) 1.773 1.586 ( -0.294 0.000 -3.181) 3.194 1.617 ( -0.387 0.000 1.036) 1.106 1.626 ( -1.054 0.000 1.419) 1.768 1.676 ( 0.553 0.000 -0.816) 0.986 1.679 ( -0.718 0.000 1.463) 1.630 1.697 ( -0.032 0.000 -0.188) 0.190 1.710 ( 0.443 0.000 -0.279) 0.524 1.717 ( -1.209 0.000 -1.027) 1.587 1.726 ( -0.513 0.000 -0.216) 0.557 1.735 ( -0.407 0.000 -1.002) 1.081 1.746 ( 0.144 0.000 -1.245) 1.254 1.774 ( 0.841 0.000 -0.003) 0.842 1.778 ( -0.455 0.000 -0.024) 0.456 1.797 ( -0.149 0.000 -0.785) 0.799 1.812 ( 0.965 0.000 -1.140) 1.494 1.850 ( -0.266 0.000 0.289) 0.393 1.873 ( -1.216 0.000 -0.807) 1.460 1.884 ( 0.071 0.000 -2.307) 2.308 1.913 ( 0.991 0.000 -0.451) 1.089 1.942 ( -0.816 0.000 2.688) 2.809 1.991 ( 0.231 0.000 1.263) 1.284 2.039 ( 1.988 0.000 0.710) 2.111 2.062 ( 0.075 0.000 1.553) 1.555 2.073 ( 0.830 0.000 0.988) 1.290 2.090 ( 0.815 0.000 0.859) 1.184 2.127 ( 0.795 0.000 2.172) 2.313 2.143 ( -0.382 0.000 3.305) 3.327 2.174 ( -0.134 0.000 0.655) 0.668 2.178 ( -0.002 0.000 0.427) 0.427 2.217 ( 0.143 0.000 3.707) 3.710 2.229 ( 0.033 0.000 2.215) 2.215 2.260 ( -0.891 0.000 -0.415) 0.982 2.304 ( 0.296 0.000 -1.911) 1.934 2.305 ( 0.007 0.000 2.046) 2.046 2.339 ( 0.599 0.000 0.148) 0.617 2.366 ( -0.144 0.000 1.478) 1.485 2.421 ( 0.703 0.000 0.994) 1.217 2.545 ( 0.918 0.000 -1.043) 1.390 2.553 ( 0.613 0.000 -1.159) 1.311 2.625 ( -0.742 0.000 1.169) 1.385 2.664 ( 0.703 0.000 -0.532) 0.882 2.675 ( -0.561 0.000 1.455) 1.559 2.711 ( 0.493 0.000 2.446) 2.495 2.760 ( -0.583 0.000 1.861) 1.950 2.799 ( -1.059 0.000 2.496) 2.711 2.852 ( 0.811 0.000 -3.113) 3.217 2.920 ( 0.934 0.000 -0.696) 1.165 3.022 ( -0.321 0.000 2.687) 2.706 3.025 ( 0.297 0.000 1.759) 1.784 3.102 ( -0.946 0.000 -0.866) 1.282 3.135 ( 0.077 0.000 -1.316) 1.319 3.149 ( 0.258 0.000 -0.221) 0.339 3.181 ( 0.173 0.000 -1.226) 1.238 3.193 ( -0.388 0.000 0.210) 0.441 3.210 ( 0.217 0.000 -1.349) 1.367 3.241 ( 0.051 0.000 -0.075) 0.090 3.286 ( -0.563 0.000 1.568) 1.666 3.310 ( 0.968 0.000 -0.311) 1.016 3.312 ( 0.067 0.000 -0.113) 0.131 3.352 ( 0.329 0.000 1.719) 1.751 3.373 ( -1.143 0.000 -1.360) 1.777 3.391 ( -0.214 0.000 -2.222) 2.232 3.395 ( 0.626 0.000 -2.237) 2.323 3.419 ( 0.224 0.000 0.585) 0.626 3.430 ( 0.390 0.000 -1.701) 1.745 3.479 ( 1.036 0.000 -0.716) 1.259 3.538 ( 0.642 0.000 -2.895) 2.965 3.547 ( -1.298 0.000 2.169) 2.528 3.574 ( 0.070 0.000 1.016) 1.018 3.580 ( -0.763 0.000 0.224) 0.795 3.600 ( -0.632 0.000 -1.368) 1.507 3.609 ( -0.622 0.000 1.438) 1.567 3.637 ( 1.004 0.000 -0.652) 1.197 3.668 ( 0.511 0.000 -1.744) 1.817 3.670 ( -0.056 0.000 0.322) 0.327 3.734 ( -1.626 0.000 1.463) 2.187 3.746 ( 0.248 0.000 2.167) 2.181 3.795 ( 0.854 0.000 0.949) 1.277 3.802 ( -0.799 0.000 1.527) 1.723 3.880 ( -0.405 0.000 -0.647) 0.764 3.915 ( 1.543 0.000 -1.723) 2.313 3.953 ( 0.182 0.000 -0.304) 0.354 3.997 ( 0.708 0.000 -2.552) 2.649 4.006 ( -0.998 0.000 0.931) 1.364 4.014 ( 0.001 0.000 -0.615) 0.615 4.055 ( 0.470 0.000 0.172) 0.501 4.074 ( -0.132 0.000 -1.645) 1.650 4.108 ( -0.185 0.000 0.451) 0.488 4.123 ( 0.146 0.000 -0.446) 0.469 4.127 ( -0.561 0.000 -0.626) 0.840 4.137 ( 0.158 0.000 -0.227) 0.276 4.144 ( 0.366 0.000 0.118) 0.385 4.169 ( 0.137 0.000 1.304) 1.311 4.200 ( 0.385 0.000 -2.111) 2.145 4.201 ( -1.182 0.000 1.137) 1.640 4.254 ( 0.909 0.000 -2.041) 2.234 4.262 ( -0.385 0.000 -2.969) 2.994 4.283 ( 0.000 0.000 0.714) 0.714 4.310 ( -0.374 0.000 -0.296) 0.477 4.330 ( -0.970 0.000 2.500) 2.681 4.342 ( 0.023 0.000 2.915) 2.915 4.411 ( -1.040 0.000 2.213) 2.445 4.411 ( 0.532 0.000 0.776) 0.941 4.453 ( 0.522 0.000 -0.228) 0.570 4.471 ( 0.406 0.000 -0.400) 0.570 4.494 ( -0.151 0.000 0.630) 0.648 4.553 ( -1.403 0.000 -0.948) 1.693 4.556 ( -0.553 0.000 -0.656) 0.858 4.578 ( 0.574 0.000 -1.323) 1.442 4.600 ( 0.148 0.000 0.501) 0.522 4.623 ( 0.633 0.000 0.754) 0.984 4.640 ( -0.055 0.000 0.925) 0.927 4.722 ( -1.751 0.000 -0.574) 1.843 4.738 ( -1.723 0.000 -0.657) 1.844 4.788 ( 0.478 0.000 0.940) 1.055 4.841 ( -0.356 0.000 0.084) 0.366 4.878 ( -0.039 0.000 -1.439) 1.439 4.923 ( -0.746 0.000 1.594) 1.760 4.932 ( -0.258 0.000 1.023) 1.055 5.071 ( -0.599 0.000 1.232) 1.370 5.114 ( 0.067 0.000 -0.346) 0.353 5.120 ( 0.547 0.000 -1.916) 1.993 5.143 ( 0.848 0.000 -0.212) 0.874 5.211 ( 1.051 0.000 -0.001) 1.051 5.240 ( 0.918 0.000 0.387) 0.996 5.340 ( -1.224 0.000 1.471) 1.914 5.455 ( 0.586 0.000 -1.265) 1.394 5.467 ( 0.662 0.000 0.734) 0.988 5.499 ( 1.274 0.000 -0.268) 1.301 5.512 ( -0.915 0.000 2.245) 2.425 5.522 ( -0.262 0.000 -1.774) 1.794 5.607 ( 0.507 0.000 -1.359) 1.450 5.623 ( -0.461 0.000 1.012) 1.112 5.654 ( 0.417 0.000 0.682) 0.799 5.664 ( -0.315 0.000 0.484) 0.577 5.751 ( -1.647 0.000 -0.987) 1.920 5.773 ( 0.328 0.000 -1.225) 1.268 5.936 ( 0.736 0.000 3.490) 3.567 5.944 ( 0.882 0.000 2.967) 3.096 5.959 ( -0.024 0.000 0.222) 0.223 6.043 ( 0.231 0.000 -2.394) 2.405 6.351 ( 0.309 0.000 -1.938) 1.963 6.393 ( -0.754 0.000 -2.805) 2.905 12.496 ( 0.952 0.000 2.874) 3.028 12.538 ( 0.360 0.000 1.307) 1.356 12.897 ( -1.488 0.000 -3.550) 3.849 12.903 ( -3.741 0.000 -1.220) 3.935 13.139 ( -0.839 0.000 -1.252) 1.508 13.325 ( 3.609 0.000 -6.039) 7.035 13.748 ( -0.925 0.000 1.232) 1.540 13.778 ( 0.161 0.000 0.186) 0.247 13.870 ( -0.077 0.000 -0.201) 0.215 13.870 ( 0.150 0.000 -0.373) 0.402 14.418 ( -0.532 0.000 -0.593) 0.797 14.428 ( -0.109 0.000 -0.667) 0.676 14.699 ( 0.015 0.000 0.902) 0.902 14.710 ( 0.119 0.000 0.319) 0.340 15.816 ( -0.384 0.000 0.225) 0.445 15.832 ( 0.484 0.000 -0.311) 0.575 18.412 ( -0.396 0.000 0.517) 0.651 18.478 ( 1.827 0.000 -2.497) 3.094 18.728 ( -4.357 0.000 5.183) 6.771 18.805 ( 2.401 0.000 2.253) 3.293 36.588 ( -0.046 0.000 -0.048) 0.066 36.594 ( -0.080 0.000 -0.309) 0.320 36.793 ( -0.151 0.000 0.463) 0.487 36.805 ( 0.204 0.000 0.032) 0.207 ======================= Grid point 25 (13/28) ======================= q-point: (-0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( -10.398 0.000 -7.419) 12.773 0.450 ( -9.736 0.000 4.947) 10.921 0.477 ( -11.973 0.000 9.017) 14.989 0.587 ( 2.251 0.000 -6.068) 6.472 0.761 ( -2.427 0.000 0.206) 2.435 0.818 ( 1.235 0.000 -5.470) 5.608 0.886 ( 2.712 0.000 3.000) 4.044 0.910 ( 1.506 0.000 -0.634) 1.634 0.965 ( 0.557 0.000 -1.422) 1.527 0.976 ( 2.420 0.000 3.907) 4.595 1.048 ( -2.307 0.000 -2.589) 3.468 1.074 ( 0.840 0.000 -0.835) 1.184 1.113 ( 0.937 0.000 2.093) 2.293 1.168 ( 1.482 0.000 2.619) 3.010 1.178 ( 0.763 0.000 -5.020) 5.078 1.203 ( 0.929 0.000 -1.346) 1.636 1.217 ( 0.524 0.000 1.012) 1.140 1.233 ( -0.545 0.000 -2.325) 2.388 1.386 ( -0.746 0.000 0.668) 1.002 1.428 ( -0.926 0.000 -0.700) 1.161 1.441 ( -1.314 0.000 -1.073) 1.696 1.469 ( 0.998 0.000 0.270) 1.034 1.479 ( -0.749 0.000 -0.499) 0.900 1.491 ( 0.036 0.000 -1.496) 1.497 1.523 ( 1.181 0.000 0.546) 1.301 1.536 ( -1.145 0.000 -3.143) 3.345 1.625 ( 0.313 0.000 0.326) 0.452 1.633 ( -0.510 0.000 2.611) 2.660 1.682 ( -1.562 0.000 0.405) 1.613 1.684 ( -0.544 0.000 1.351) 1.456 1.687 ( 0.381 0.000 1.164) 1.225 1.697 ( 0.517 0.000 -0.448) 0.684 1.715 ( 0.035 0.000 -1.356) 1.356 1.725 ( 0.316 0.000 -0.299) 0.435 1.735 ( -0.740 0.000 0.059) 0.743 1.740 ( 2.084 0.000 -0.098) 2.087 1.777 ( 0.560 0.000 -1.150) 1.279 1.786 ( 0.757 0.000 -0.916) 1.189 1.812 ( 1.944 0.000 0.826) 2.112 1.822 ( 1.267 0.000 -1.259) 1.786 1.832 ( -0.060 0.000 -0.182) 0.192 1.839 ( -0.637 0.000 -1.541) 1.667 1.890 ( 1.089 0.000 0.699) 1.294 1.914 ( 0.423 0.000 -1.954) 1.999 1.950 ( -1.322 0.000 2.719) 3.023 2.003 ( -0.330 0.000 1.069) 1.119 2.072 ( -0.400 0.000 0.581) 0.706 2.075 ( 1.511 0.000 -0.300) 1.540 2.094 ( 0.869 0.000 0.742) 1.143 2.097 ( 0.963 0.000 -2.072) 2.285 2.141 ( -0.623 0.000 0.952) 1.138 2.152 ( -0.981 0.000 1.494) 1.787 2.169 ( -0.496 0.000 -0.870) 1.001 2.184 ( -0.051 0.000 -0.316) 0.320 2.240 ( -0.533 0.000 0.106) 0.543 2.247 ( -0.398 0.000 1.594) 1.643 2.264 ( -0.129 0.000 3.115) 3.117 2.305 ( 0.924 0.000 -0.422) 1.016 2.330 ( 0.118 0.000 1.286) 1.292 2.354 ( 0.727 0.000 0.387) 0.824 2.370 ( -0.432 0.000 0.490) 0.653 2.439 ( 1.827 0.000 -1.373) 2.286 2.557 ( 0.213 0.000 -0.401) 0.454 2.567 ( 1.393 0.000 0.789) 1.600 2.620 ( -0.836 0.000 0.338) 0.901 2.680 ( 1.326 0.000 0.154) 1.335 2.690 ( -1.150 0.000 4.006) 4.168 2.727 ( -0.512 0.000 0.360) 0.626 2.759 ( -0.305 0.000 -0.295) 0.424 2.811 ( -0.783 0.000 1.914) 2.068 2.831 ( 0.703 0.000 -1.828) 1.959 2.919 ( 0.608 0.000 -1.777) 1.878 3.042 ( -0.585 0.000 1.085) 1.233 3.055 ( 0.294 0.000 2.200) 2.220 3.079 ( -0.939 0.000 1.242) 1.557 3.128 ( 0.467 0.000 -0.431) 0.636 3.154 ( 0.549 0.000 -0.226) 0.594 3.161 ( -0.270 0.000 -2.363) 2.378 3.184 ( -0.251 0.000 -0.747) 0.788 3.199 ( 0.143 0.000 -0.913) 0.924 3.257 ( 0.037 0.000 2.135) 2.135 3.280 ( -0.797 0.000 0.555) 0.971 3.296 ( -1.320 0.000 -0.416) 1.384 3.340 ( 1.157 0.000 0.731) 1.369 3.350 ( 0.189 0.000 -0.743) 0.766 3.358 ( -0.352 0.000 -0.544) 0.648 3.383 ( 0.157 0.000 -1.571) 1.579 3.388 ( 1.003 0.000 1.066) 1.464 3.407 ( 0.561 0.000 -3.714) 3.756 3.428 ( 0.840 0.000 -0.557) 1.008 3.496 ( 1.003 0.000 0.680) 1.211 3.517 ( 0.302 0.000 -2.473) 2.491 3.536 ( -1.659 0.000 0.239) 1.676 3.573 ( 0.489 0.000 -0.678) 0.836 3.580 ( -0.825 0.000 0.412) 0.922 3.593 ( -0.727 0.000 2.864) 2.955 3.611 ( -0.395 0.000 0.600) 0.719 3.648 ( 0.974 0.000 -0.604) 1.146 3.664 ( 0.725 0.000 -0.998) 1.233 3.673 ( 0.175 0.000 0.033) 0.178 3.720 ( -1.766 0.000 1.816) 2.533 3.768 ( -0.041 0.000 1.519) 1.519 3.800 ( -1.080 0.000 1.079) 1.527 3.821 ( 0.715 0.000 0.899) 1.149 3.868 ( 0.186 0.000 -0.967) 0.985 3.920 ( 1.426 0.000 -2.237) 2.653 3.958 ( 0.431 0.000 0.147) 0.455 3.983 ( -2.119 0.000 -0.200) 2.129 3.986 ( 0.431 0.000 -1.869) 1.918 4.016 ( 0.573 0.000 0.392) 0.695 4.058 ( 0.012 0.000 -0.511) 0.511 4.062 ( 0.110 0.000 0.299) 0.319 4.108 ( -0.135 0.000 -1.621) 1.626 4.109 ( -0.557 0.000 -0.714) 0.905 4.117 ( 0.551 0.000 0.464) 0.720 4.145 ( 0.532 0.000 0.286) 0.604 4.163 ( 0.739 0.000 0.992) 1.237 4.177 ( -0.115 0.000 -0.148) 0.187 4.186 ( -1.220 0.000 -0.028) 1.220 4.197 ( 0.703 0.000 -0.227) 0.739 4.224 ( -0.523 0.000 -2.268) 2.328 4.256 ( 1.121 0.000 -0.998) 1.501 4.295 ( -0.511 0.000 -0.292) 0.589 4.295 ( 0.011 0.000 0.888) 0.888 4.334 ( -1.234 0.000 1.543) 1.976 4.379 ( 0.879 0.000 3.127) 3.248 4.411 ( -1.503 0.000 1.598) 2.194 4.433 ( 0.784 0.000 1.129) 1.375 4.459 ( 0.378 0.000 0.030) 0.379 4.469 ( 0.122 0.000 -1.589) 1.593 4.495 ( 0.351 0.000 -0.277) 0.447 4.518 ( -0.378 0.000 -1.290) 1.344 4.557 ( 0.419 0.000 0.957) 1.044 4.574 ( -0.032 0.000 -0.197) 0.199 4.617 ( 0.234 0.000 1.787) 1.803 4.633 ( -0.763 0.000 -0.716) 1.046 4.670 ( 1.308 0.000 4.548) 4.732 4.679 ( -1.836 0.000 -1.608) 2.441 4.715 ( -1.155 0.000 0.970) 1.508 4.787 ( -0.244 0.000 -1.214) 1.238 4.821 ( -1.309 0.000 -0.421) 1.375 4.845 ( -0.850 0.000 -1.569) 1.784 4.925 ( -1.107 0.000 1.378) 1.768 4.963 ( 0.880 0.000 2.656) 2.798 5.086 ( 0.554 0.000 0.589) 0.808 5.099 ( -0.411 0.000 -2.364) 2.399 5.108 ( -0.080 0.000 -0.906) 0.910 5.162 ( 1.163 0.000 -0.127) 1.170 5.235 ( 1.653 0.000 0.290) 1.678 5.251 ( 1.077 0.000 -1.431) 1.791 5.344 ( -0.675 0.000 2.466) 2.556 5.458 ( 1.587 0.000 -1.998) 2.552 5.480 ( -1.563 0.000 -0.472) 1.632 5.493 ( -0.524 0.000 0.460) 0.697 5.496 ( 0.445 0.000 -0.352) 0.568 5.548 ( 1.171 0.000 0.871) 1.459 5.604 ( 0.474 0.000 0.024) 0.474 5.615 ( -0.343 0.000 -0.516) 0.619 5.665 ( 0.016 0.000 0.527) 0.527 5.666 ( -0.352 0.000 0.683) 0.769 5.706 ( -2.195 0.000 -0.900) 2.372 5.781 ( 1.231 0.000 -0.267) 1.260 5.955 ( -0.737 0.000 0.973) 1.221 5.980 ( -0.532 0.000 1.172) 1.287 5.985 ( 0.804 0.000 1.700) 1.881 6.029 ( 1.792 0.000 -1.971) 2.664 6.333 ( -2.122 0.000 -3.266) 3.895 6.343 ( 0.434 0.000 -0.528) 0.683 12.546 ( 0.789 0.000 2.666) 2.781 12.546 ( -0.617 0.000 0.474) 0.778 12.836 ( -1.564 0.000 -1.526) 2.185 12.847 ( -0.241 0.000 -2.029) 2.044 13.106 ( -2.651 0.000 0.837) 2.780 13.332 ( 3.991 0.000 -5.963) 7.175 13.748 ( -0.444 0.000 1.000) 1.094 13.790 ( 0.982 0.000 0.095) 0.986 13.864 ( -0.170 0.000 -0.287) 0.334 13.869 ( 0.051 0.000 -0.209) 0.215 14.404 ( -0.672 0.000 0.186) 0.697 14.419 ( -0.209 0.000 -0.361) 0.417 14.706 ( -0.146 0.000 0.483) 0.504 14.713 ( -0.012 0.000 0.113) 0.113 15.809 ( -0.624 0.000 0.178) 0.649 15.837 ( 0.377 0.000 -0.336) 0.505 18.405 ( -0.976 0.000 0.447) 1.073 18.479 ( 1.418 0.000 -2.592) 2.954 18.700 ( -4.386 0.000 3.920) 5.883 18.897 ( 4.565 0.000 4.319) 6.284 36.587 ( -0.036 0.000 0.052) 0.063 36.589 ( -0.140 0.000 -0.196) 0.241 36.795 ( -0.180 0.000 0.355) 0.398 36.809 ( 0.185 0.000 -0.056) 0.193 ======================= Grid point 26 (14/28) ======================= q-point: (-0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.232 ( -3.897 0.000 14.023) 14.555 0.392 ( -11.521 0.000 14.034) 18.157 0.419 ( -7.890 0.000 21.406) 22.814 0.632 ( 2.668 0.000 5.194) 5.840 0.740 ( -1.089 0.000 1.662) 1.987 0.801 ( 2.695 0.000 -4.853) 5.551 0.894 ( -0.618 0.000 -5.001) 5.039 0.917 ( 0.132 0.000 -3.124) 3.127 0.986 ( 1.570 0.000 1.493) 2.167 1.005 ( -0.157 0.000 2.164) 2.170 1.034 ( 0.222 0.000 -0.812) 0.842 1.057 ( -0.038 0.000 -1.192) 1.192 1.129 ( 0.047 0.000 -0.759) 0.761 1.147 ( 2.393 0.000 -4.222) 4.853 1.187 ( -1.109 0.000 -3.233) 3.418 1.199 ( 0.942 0.000 -1.885) 2.107 1.206 ( 1.026 0.000 0.057) 1.028 1.234 ( -0.021 0.000 0.543) 0.543 1.402 ( -0.195 0.000 2.488) 2.496 1.415 ( -0.995 0.000 1.035) 1.436 1.419 ( -0.281 0.000 0.574) 0.639 1.472 ( -0.371 0.000 0.685) 0.779 1.488 ( 0.596 0.000 -0.489) 0.771 1.493 ( 0.280 0.000 0.998) 1.036 1.510 ( 0.958 0.000 0.859) 1.287 1.545 ( 0.815 0.000 0.358) 0.890 1.634 ( 0.329 0.000 0.682) 0.757 1.652 ( -0.956 0.000 2.770) 2.930 1.669 ( -1.113 0.000 0.844) 1.397 1.686 ( -0.821 0.000 1.308) 1.544 1.693 ( -0.763 0.000 -1.029) 1.281 1.705 ( 0.862 0.000 0.754) 1.145 1.715 ( -1.254 0.000 -0.289) 1.287 1.725 ( 1.459 0.000 1.583) 2.152 1.732 ( 1.573 0.000 -2.001) 2.545 1.769 ( 1.325 0.000 0.032) 1.325 1.781 ( 0.938 0.000 -0.742) 1.196 1.795 ( 0.669 0.000 -0.412) 0.786 1.826 ( 0.646 0.000 -1.086) 1.264 1.826 ( 1.408 0.000 -0.256) 1.431 1.855 ( 1.329 0.000 0.443) 1.401 1.862 ( 1.090 0.000 2.551) 2.774 1.891 ( -0.249 0.000 -1.391) 1.413 1.917 ( 0.893 0.000 0.618) 1.086 1.953 ( -0.791 0.000 1.235) 1.467 2.001 ( -0.609 0.000 -0.332) 0.694 2.058 ( -0.469 0.000 -1.427) 1.502 2.075 ( 0.014 0.000 -1.306) 1.306 2.078 ( 0.310 0.000 -3.478) 3.492 2.122 ( 0.744 0.000 -0.320) 0.810 2.141 ( -0.089 0.000 1.632) 1.634 2.145 ( -0.531 0.000 -0.712) 0.889 2.153 ( -0.813 0.000 0.960) 1.258 2.172 ( -0.500 0.000 -0.671) 0.837 2.239 ( -0.032 0.000 0.496) 0.497 2.252 ( -0.582 0.000 1.042) 1.194 2.272 ( -1.250 0.000 0.364) 1.302 2.312 ( 0.625 0.000 -0.829) 1.038 2.324 ( -0.289 0.000 -1.446) 1.475 2.365 ( 0.268 0.000 -0.303) 0.404 2.376 ( -0.183 0.000 1.585) 1.595 2.452 ( 2.067 0.000 -3.047) 3.682 2.543 ( 0.119 0.000 -2.194) 2.197 2.587 ( 0.520 0.000 -0.699) 0.871 2.607 ( -0.911 0.000 0.449) 1.016 2.689 ( 0.023 0.000 -2.605) 2.605 2.702 ( -2.245 0.000 2.876) 3.648 2.710 ( -0.202 0.000 -1.157) 1.174 2.756 ( 0.101 0.000 0.129) 0.164 2.808 ( -0.210 0.000 0.058) 0.218 2.846 ( 0.101 0.000 1.681) 1.684 2.908 ( 0.793 0.000 -2.430) 2.557 3.024 ( -0.613 0.000 -1.397) 1.526 3.065 ( -0.666 0.000 0.227) 0.704 3.098 ( -0.684 0.000 3.779) 3.841 3.136 ( -0.034 0.000 -1.159) 1.159 3.145 ( 1.331 0.000 0.375) 1.383 3.162 ( 0.547 0.000 -0.030) 0.548 3.168 ( -0.310 0.000 -1.138) 1.180 3.195 ( 0.198 0.000 -0.277) 0.341 3.265 ( -0.597 0.000 0.310) 0.673 3.277 ( -0.335 0.000 0.549) 0.643 3.311 ( 1.162 0.000 3.011) 3.228 3.326 ( -0.128 0.000 -2.716) 2.719 3.353 ( 0.724 0.000 0.710) 1.014 3.363 ( 0.020 0.000 -2.602) 2.602 3.381 ( 0.441 0.000 1.330) 1.402 3.381 ( -0.140 0.000 1.974) 1.979 3.438 ( 2.590 0.000 1.070) 2.802 3.438 ( 1.540 0.000 -1.300) 2.015 3.496 ( 0.011 0.000 -1.855) 1.855 3.504 ( -1.473 0.000 -0.635) 1.604 3.520 ( 0.393 0.000 0.848) 0.935 3.577 ( -0.695 0.000 1.155) 1.348 3.577 ( 0.506 0.000 -0.318) 0.597 3.609 ( -0.882 0.000 2.711) 2.850 3.611 ( 0.083 0.000 0.038) 0.092 3.654 ( 0.944 0.000 -1.573) 1.834 3.669 ( 0.764 0.000 -0.316) 0.827 3.676 ( 0.498 0.000 -1.157) 1.260 3.722 ( -0.960 0.000 3.032) 3.180 3.775 ( -0.552 0.000 0.572) 0.795 3.786 ( -1.422 0.000 0.310) 1.456 3.827 ( -0.054 0.000 -1.193) 1.195 3.870 ( 0.965 0.000 -0.573) 1.122 3.918 ( 0.871 0.000 -2.219) 2.384 3.946 ( -1.440 0.000 -0.068) 1.441 3.964 ( 0.143 0.000 -0.052) 0.152 3.982 ( 0.688 0.000 0.293) 0.748 4.032 ( 0.053 0.000 1.234) 1.235 4.065 ( 0.365 0.000 0.879) 0.952 4.066 ( 0.082 0.000 0.451) 0.458 4.092 ( 0.381 0.000 -1.493) 1.541 4.100 ( -0.130 0.000 0.164) 0.210 4.132 ( 0.465 0.000 0.494) 0.679 4.155 ( -0.522 0.000 1.047) 1.170 4.165 ( -0.156 0.000 -1.506) 1.514 4.167 ( -0.059 0.000 -0.673) 0.676 4.185 ( 0.445 0.000 0.337) 0.558 4.202 ( 0.068 0.000 -0.311) 0.319 4.216 ( 0.870 0.000 1.265) 1.536 4.263 ( 0.111 0.000 -0.032) 0.116 4.287 ( 0.206 0.000 -0.186) 0.278 4.297 ( -0.998 0.000 0.454) 1.096 4.326 ( -1.050 0.000 0.688) 1.255 4.396 ( -1.472 0.000 0.634) 1.603 4.430 ( 0.903 0.000 -0.810) 1.213 4.435 ( -0.438 0.000 -1.974) 2.022 4.463 ( -0.071 0.000 0.312) 0.320 4.465 ( 1.738 0.000 1.310) 2.176 4.503 ( 0.589 0.000 -0.228) 0.631 4.520 ( 1.414 0.000 -0.610) 1.540 4.568 ( -0.665 0.000 -0.225) 0.702 4.582 ( 0.455 0.000 2.204) 2.250 4.618 ( -1.397 0.000 -1.395) 1.975 4.619 ( -0.053 0.000 -0.282) 0.287 4.649 ( 0.154 0.000 0.316) 0.351 4.705 ( -2.290 0.000 3.018) 3.788 4.777 ( 0.442 0.000 -0.313) 0.542 4.779 ( 2.476 0.000 1.576) 2.935 4.822 ( 3.636 0.000 6.486) 7.435 4.827 ( -0.399 0.000 0.180) 0.438 4.921 ( -0.316 0.000 1.814) 1.841 4.987 ( -0.290 0.000 -0.997) 1.039 5.052 ( -2.629 0.000 -2.763) 3.813 5.073 ( 0.006 0.000 0.179) 0.179 5.114 ( 0.217 0.000 1.151) 1.172 5.174 ( 0.557 0.000 -0.315) 0.640 5.250 ( 1.494 0.000 -2.849) 3.217 5.265 ( 1.614 0.000 -0.644) 1.738 5.381 ( 0.736 0.000 5.148) 5.200 5.446 ( -1.482 0.000 -0.363) 1.526 5.454 ( -1.729 0.000 -0.708) 1.868 5.465 ( 1.524 0.000 -1.730) 2.305 5.533 ( 1.755 0.000 0.825) 1.939 5.554 ( 0.838 0.000 -1.574) 1.783 5.608 ( 0.316 0.000 -1.010) 1.058 5.624 ( -0.614 0.000 0.361) 0.713 5.648 ( -0.550 0.000 -0.555) 0.781 5.666 ( -0.214 0.000 0.008) 0.215 5.700 ( 0.494 0.000 4.301) 4.329 5.798 ( 0.748 0.000 -0.035) 0.749 5.943 ( -1.092 0.000 -0.259) 1.123 5.960 ( -0.593 0.000 -0.968) 1.135 6.001 ( -0.108 0.000 0.410) 0.424 6.017 ( -1.690 0.000 -4.846) 5.132 6.287 ( -0.516 0.000 1.179) 1.286 6.354 ( 0.303 0.000 1.115) 1.156 12.527 ( -0.620 0.000 -1.682) 1.793 12.554 ( -0.774 0.000 -1.453) 1.647 12.841 ( 0.375 0.000 4.003) 4.020 12.934 ( 8.370 0.000 13.289) 15.705 13.082 ( -2.104 0.000 3.215) 3.842 13.301 ( 1.040 0.000 -9.004) 9.064 13.759 ( 0.010 0.000 2.045) 2.045 13.807 ( 0.827 0.000 0.007) 0.827 13.860 ( -0.015 0.000 -0.111) 0.112 13.868 ( 0.032 0.000 0.007) 0.033 14.411 ( 0.712 0.000 1.588) 1.741 14.416 ( -0.091 0.000 0.212) 0.230 14.704 ( -0.282 0.000 0.027) 0.283 14.712 ( -0.054 0.000 -0.229) 0.236 15.802 ( -0.464 0.000 0.320) 0.564 15.836 ( 0.049 0.000 -0.514) 0.516 18.394 ( -0.879 0.000 0.586) 1.056 18.472 ( 1.264 0.000 -2.828) 3.098 18.673 ( -3.273 0.000 3.586) 4.855 19.011 ( 3.947 0.000 -3.802) 5.481 36.587 ( -0.048 0.000 0.060) 0.076 36.588 ( -0.041 0.000 0.171) 0.175 36.795 ( -0.106 0.000 0.216) 0.241 36.810 ( 0.099 0.000 -0.275) 0.292 ======================= Grid point 27 (15/28) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( 0.883 6.761 8.350) 10.780 0.463 ( -2.044 2.548 9.886) 10.412 0.610 ( 1.083 -2.207 5.348) 5.886 0.723 ( 2.575 -8.282 -0.187) 8.675 0.779 ( -2.350 8.585 3.404) 9.529 0.837 ( 2.645 4.628 3.927) 6.621 0.887 ( 0.451 0.872 1.332) 1.655 0.907 ( -2.429 5.004 1.114) 5.672 0.954 ( -1.424 -0.361 1.109) 1.840 0.987 ( 2.243 -1.119 -4.793) 5.409 1.026 ( 0.180 -2.472 -2.176) 3.298 1.058 ( 0.522 0.382 -0.334) 0.728 1.085 ( -0.254 -1.742 -1.735) 2.472 1.114 ( 0.815 -4.764 4.226) 6.421 1.163 ( -0.062 0.651 0.170) 0.676 1.181 ( 0.653 -1.242 -0.331) 1.441 1.225 ( 0.419 -0.007 -1.030) 1.112 1.233 ( 0.063 -0.335 -0.168) 0.380 1.411 ( -0.173 0.258 1.893) 1.918 1.417 ( 0.224 -0.294 1.386) 1.435 1.461 ( 0.309 0.605 1.822) 1.945 1.470 ( -0.320 -0.359 1.179) 1.273 1.503 ( 0.747 0.910 0.868) 1.462 1.520 ( 0.008 0.667 0.754) 1.007 1.561 ( 1.241 0.021 1.826) 2.208 1.572 ( 0.774 -0.297 1.510) 1.723 1.624 ( -1.192 -0.962 0.819) 1.737 1.636 ( -0.561 -1.598 1.639) 2.357 1.659 ( -0.198 0.533 0.693) 0.897 1.674 ( 0.891 -0.991 1.064) 1.705 1.687 ( 0.127 1.297 -0.447) 1.378 1.719 ( 0.033 0.190 -0.955) 0.974 1.721 ( 0.264 -0.267 -0.866) 0.944 1.727 ( -0.387 -1.142 0.584) 1.340 1.761 ( -0.079 -0.121 0.100) 0.176 1.778 ( -0.551 -0.086 0.736) 0.923 1.785 ( 0.757 0.626 -0.840) 1.293 1.799 ( -0.339 0.094 0.160) 0.386 1.823 ( 0.646 0.929 1.016) 1.520 1.843 ( 0.207 -0.387 0.057) 0.442 1.864 ( -0.747 0.832 0.466) 1.212 1.886 ( -0.286 -0.839 0.069) 0.889 1.895 ( 0.729 -0.045 0.615) 0.955 1.920 ( 0.213 -1.423 0.186) 1.451 1.937 ( -0.575 0.667 0.271) 0.921 1.965 ( -0.260 -1.450 -1.199) 1.899 2.043 ( -0.436 0.984 -2.081) 2.343 2.057 ( -0.408 -0.005 -1.684) 1.732 2.075 ( 0.103 1.613 -1.346) 2.104 2.106 ( 0.077 0.609 -1.118) 1.276 2.112 ( -0.805 -0.789 -1.979) 2.278 2.139 ( -0.431 -1.311 0.728) 1.560 2.158 ( 0.367 -0.248 -0.671) 0.804 2.167 ( -0.213 -0.729 -1.466) 1.652 2.206 ( -1.400 1.113 -2.202) 2.837 2.238 ( -1.236 -0.706 -0.976) 1.726 2.281 ( -0.165 1.235 0.832) 1.498 2.307 ( 0.666 -0.360 0.726) 1.049 2.319 ( 0.083 0.141 -0.263) 0.309 2.329 ( -0.547 -1.375 -0.940) 1.753 2.407 ( -0.105 1.399 -1.868) 2.336 2.426 ( 0.038 -0.205 -4.137) 4.142 2.551 ( -0.005 1.421 0.459) 1.493 2.586 ( -0.152 -0.616 1.127) 1.293 2.632 ( 0.224 1.395 -0.602) 1.536 2.650 ( -0.575 -1.438 0.081) 1.551 2.683 ( -0.921 1.692 -1.496) 2.439 2.700 ( 0.919 2.133 -2.246) 3.231 2.724 ( -0.659 -1.521 -0.695) 1.797 2.794 ( 1.466 -3.857 -2.470) 4.809 2.862 ( -1.137 2.340 1.429) 2.968 2.901 ( -0.203 -0.688 0.431) 0.837 3.022 ( -0.272 1.285 -1.134) 1.735 3.039 ( -0.522 -0.485 -1.131) 1.336 3.113 ( 0.255 0.087 1.119) 1.151 3.138 ( 0.463 -1.318 0.864) 1.643 3.157 ( -0.159 0.459 -1.292) 1.380 3.163 ( 0.063 0.045 -0.320) 0.330 3.171 ( 0.542 0.071 0.258) 0.605 3.189 ( 0.563 -1.122 1.372) 1.860 3.253 ( -0.586 0.243 0.150) 0.652 3.260 ( -0.586 -0.665 -0.355) 0.955 3.308 ( 0.137 1.230 -0.556) 1.356 3.337 ( 0.157 -1.605 -1.237) 2.032 3.345 ( -0.105 0.967 -0.619) 1.153 3.372 ( 0.599 -0.197 0.903) 1.102 3.400 ( -0.148 0.436 2.166) 2.214 3.418 ( 0.178 -0.492 1.125) 1.241 3.435 ( -0.464 -0.452 0.754) 0.994 3.455 ( 0.874 -1.626 -0.247) 1.862 3.495 ( 1.770 1.523 -1.868) 2.990 3.517 ( 0.435 0.301 -1.267) 1.373 3.537 ( 0.368 2.018 0.579) 2.131 3.571 ( 0.099 -0.314 -0.460) 0.566 3.579 ( -0.312 -0.971 1.180) 1.560 3.592 ( 0.082 -1.646 -0.038) 1.649 3.614 ( -0.180 0.336 0.420) 0.567 3.624 ( 0.219 -0.562 -0.516) 0.794 3.679 ( -0.528 2.608 0.563) 2.720 3.723 ( -1.182 -1.385 0.651) 1.934 3.743 ( 0.125 1.962 -1.262) 2.336 3.750 ( -0.516 1.724 -1.368) 2.260 3.783 ( 0.266 -0.711 0.250) 0.799 3.797 ( -0.200 -1.729 -0.925) 1.971 3.888 ( 0.381 1.042 0.613) 1.267 3.915 ( -0.172 0.131 0.183) 0.284 3.949 ( -0.278 0.567 0.104) 0.640 3.971 ( 0.296 0.270 0.304) 0.503 3.999 ( 0.080 0.808 -0.232) 0.845 4.036 ( -0.143 -2.155 -0.008) 2.160 4.059 ( 0.168 0.240 0.112) 0.313 4.067 ( 0.853 -0.340 0.226) 0.945 4.098 ( -0.163 -0.117 1.295) 1.311 4.108 ( -0.304 -0.815 0.377) 0.948 4.124 ( 0.394 0.532 0.178) 0.685 4.142 ( 0.264 -0.760 -1.010) 1.291 4.167 ( 0.001 0.298 0.291) 0.417 4.169 ( -0.144 0.056 0.441) 0.468 4.202 ( 0.268 1.787 0.270) 1.827 4.212 ( 0.587 -0.107 0.326) 0.680 4.248 ( 0.114 -0.525 1.220) 1.332 4.253 ( -0.137 -0.720 0.160) 0.750 4.302 ( -0.056 0.519 -0.311) 0.608 4.309 ( -0.460 0.176 -0.013) 0.493 4.331 ( -0.833 2.176 0.459) 2.375 4.374 ( -1.394 -1.201 -0.278) 1.861 4.398 ( -0.118 1.568 -0.591) 1.679 4.421 ( -0.705 0.704 -0.466) 1.100 4.447 ( 0.183 -1.857 -0.355) 1.900 4.463 ( 0.327 -2.220 0.160) 2.249 4.504 ( -0.556 1.119 -0.516) 1.352 4.528 ( -0.138 -1.008 -0.867) 1.337 4.580 ( 0.050 1.993 0.940) 2.204 4.600 ( -0.445 0.714 0.312) 0.897 4.606 ( -0.504 0.258 0.559) 0.796 4.616 ( 1.046 -0.540 1.107) 1.616 4.669 ( 0.089 1.274 -0.863) 1.542 4.706 ( -0.496 -1.141 -0.249) 1.269 4.748 ( -0.838 -0.652 1.616) 1.934 4.767 ( -1.010 -1.631 -0.416) 1.963 4.826 ( 1.346 -0.783 3.127) 3.493 4.849 ( -0.357 -2.711 2.838) 3.941 4.897 ( -0.600 2.142 -3.212) 3.907 4.942 ( -0.912 -1.824 -3.562) 4.104 5.081 ( 0.902 0.567 1.554) 1.885 5.095 ( 0.503 -0.645 1.033) 1.318 5.172 ( 0.541 0.654 -0.053) 0.850 5.182 ( 0.715 0.369 -0.315) 0.864 5.252 ( -0.574 1.525 -2.067) 2.632 5.267 ( -1.080 0.177 -1.632) 1.964 5.418 ( -0.479 1.279 -0.854) 1.611 5.427 ( -0.255 0.132 -0.866) 0.912 5.453 ( -0.350 1.065 2.019) 2.310 5.486 ( 2.547 -1.017 0.129) 2.746 5.558 ( -0.450 -0.080 -0.764) 0.891 5.563 ( -1.109 -0.754 -0.431) 1.409 5.596 ( 1.462 0.916 -0.121) 1.730 5.610 ( -0.286 0.147 0.407) 0.519 5.648 ( 0.069 -0.096 -0.485) 0.499 5.653 ( -0.941 -0.397 -0.229) 1.046 5.757 ( 0.267 0.350 2.632) 2.669 5.787 ( 0.418 -1.654 0.797) 1.883 5.923 ( -0.615 0.579 -2.673) 2.803 5.931 ( -0.899 0.076 -2.922) 3.058 5.982 ( 1.620 -0.255 0.152) 1.647 5.986 ( 0.500 -0.473 0.464) 0.830 6.339 ( 0.910 1.245 2.779) 3.179 6.364 ( 0.483 -0.886 1.689) 1.968 12.504 ( -0.289 0.057 -1.894) 1.917 12.508 ( -0.875 -0.234 -2.227) 2.404 12.919 ( -0.584 2.468 3.450) 4.282 13.007 ( -1.578 -5.885 2.505) 6.588 13.201 ( 1.798 2.774 1.488) 3.625 13.261 ( 6.176 -3.041 1.674) 7.085 13.784 ( -0.636 0.993 1.303) 1.757 13.808 ( -0.108 -0.962 0.222) 0.993 13.862 ( 0.205 0.093 0.079) 0.239 13.866 ( 0.154 -0.186 0.037) 0.244 14.416 ( 0.111 0.025 0.995) 1.001 14.426 ( 0.235 -0.741 0.485) 0.916 14.702 ( -0.284 0.239 -0.222) 0.433 14.707 ( -0.133 -0.143 -0.347) 0.398 15.812 ( -0.006 0.702 0.096) 0.709 15.826 ( 0.156 -0.571 -0.342) 0.684 18.414 ( 0.056 2.143 0.178) 2.151 18.459 ( 1.224 -1.623 -1.697) 2.648 18.757 ( -1.231 5.286 -1.772) 5.710 18.837 ( -4.813 -2.497 -3.356) 6.377 36.589 ( -0.031 0.005 0.204) 0.206 36.589 ( 0.065 0.007 0.217) 0.226 36.797 ( -0.144 0.263 -0.044) 0.303 36.803 ( -0.028 -0.303 -0.298) 0.426 ======================= Grid point 28 (16/28) ======================= q-point: ( 0.17 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 2.586 2.478 7.950) 8.720 0.543 ( 0.711 -0.489 7.621) 7.670 0.658 ( 3.369 3.027 -2.173) 5.023 0.734 ( -2.373 3.561 -2.028) 4.735 0.778 ( 3.057 -3.854 2.365) 5.459 0.810 ( -2.220 -0.796 -2.873) 3.717 0.903 ( 0.594 3.544 -0.775) 3.676 0.915 ( 1.422 3.771 -1.956) 4.479 0.979 ( -0.859 -0.645 -1.346) 1.723 1.008 ( 0.574 0.413 0.144) 0.722 1.016 ( 0.270 0.093 1.708) 1.732 1.038 ( -1.263 -1.426 -0.039) 1.905 1.068 ( -0.890 -0.174 2.634) 2.785 1.154 ( 0.292 -1.666 3.212) 3.630 1.189 ( 0.901 0.244 0.643) 1.134 1.208 ( 0.774 -1.450 0.381) 1.687 1.212 ( 0.419 0.520 -1.216) 1.387 1.248 ( 0.653 -2.537 0.797) 2.738 1.434 ( 0.627 1.245 1.103) 1.777 1.445 ( 1.031 0.392 0.940) 1.449 1.476 ( -0.394 0.145 1.309) 1.375 1.487 ( -0.162 -0.795 2.163) 2.310 1.518 ( 0.449 0.665 -0.031) 0.803 1.527 ( 0.193 -0.131 0.438) 0.496 1.578 ( -0.983 -0.185 0.132) 1.009 1.600 ( 0.639 -2.275 0.366) 2.391 1.632 ( 0.467 1.352 2.311) 2.718 1.654 ( -0.600 1.457 0.323) 1.608 1.661 ( 0.252 -0.742 1.992) 2.140 1.689 ( 0.047 -1.466 -0.383) 1.516 1.697 ( 0.751 -0.503 -0.821) 1.221 1.711 ( 0.413 -0.649 0.740) 1.068 1.723 ( 0.338 0.013 0.757) 0.829 1.732 ( 0.034 -0.361 0.151) 0.393 1.749 ( -0.076 -0.001 -1.132) 1.135 1.767 ( -1.217 -0.200 -0.231) 1.255 1.778 ( -0.570 -0.059 -1.124) 1.261 1.792 ( -1.302 -1.125 1.785) 2.479 1.828 ( -0.406 0.989 -0.403) 1.143 1.837 ( -0.562 0.867 0.120) 1.040 1.856 ( -0.833 0.553 0.477) 1.108 1.874 ( -1.367 0.081 0.964) 1.675 1.887 ( -1.018 0.018 -2.310) 2.524 1.904 ( -1.256 -0.031 -1.855) 2.240 1.926 ( -0.094 -0.834 -0.421) 0.939 1.934 ( -0.576 -1.438 -2.263) 2.743 2.028 ( 0.406 0.007 -0.317) 0.515 2.032 ( 0.142 -0.152 -1.433) 1.448 2.069 ( -0.049 1.354 -0.079) 1.357 2.091 ( 0.307 2.046 0.871) 2.245 2.102 ( 0.221 -0.489 -0.730) 0.906 2.131 ( -0.407 -1.107 0.019) 1.180 2.133 ( -0.982 -0.106 -2.848) 3.015 2.154 ( -0.458 -1.341 0.067) 1.418 2.181 ( -0.198 1.601 0.693) 1.756 2.219 ( -0.482 -0.981 0.219) 1.115 2.291 ( 0.028 0.351 0.425) 0.552 2.308 ( -0.361 -0.881 -0.363) 1.019 2.312 ( -0.228 1.224 0.107) 1.249 2.338 ( 0.301 -0.798 1.123) 1.410 2.379 ( -0.149 0.526 -2.433) 2.493 2.387 ( 0.080 0.006 -2.574) 2.575 2.565 ( -0.061 1.714 1.277) 2.138 2.596 ( -0.191 -0.089 0.738) 0.767 2.628 ( 0.008 0.626 -0.579) 0.853 2.651 ( -0.008 -2.071 1.733) 2.701 2.662 ( 0.306 1.487 -1.281) 1.987 2.688 ( 0.518 0.815 -2.271) 2.468 2.709 ( 0.035 0.865 -0.687) 1.105 2.798 ( 1.730 -3.964 -1.981) 4.757 2.854 ( -1.261 2.333 1.109) 2.875 2.898 ( -0.409 -1.069 0.136) 1.152 3.011 ( -0.291 0.791 -0.151) 0.856 3.022 ( -0.448 -0.169 -0.309) 0.570 3.123 ( 0.256 0.544 0.172) 0.626 3.146 ( 0.364 0.704 -0.824) 1.143 3.155 ( 0.507 -1.349 0.346) 1.482 3.160 ( 0.309 -0.974 -0.611) 1.191 3.187 ( 0.241 0.808 1.063) 1.357 3.210 ( 0.356 -0.971 0.752) 1.279 3.248 ( -0.428 -0.121 0.163) 0.473 3.255 ( 0.067 -0.321 0.400) 0.517 3.305 ( 0.150 0.344 -0.489) 0.616 3.320 ( -0.086 -1.061 -1.675) 1.985 3.341 ( -0.045 1.544 0.012) 1.545 3.385 ( 0.055 -1.908 0.143) 1.914 3.410 ( -0.025 0.494 0.532) 0.726 3.423 ( -0.969 -0.176 0.262) 1.019 3.434 ( 0.028 1.458 0.827) 1.676 3.466 ( 0.882 -0.581 -0.680) 1.256 3.495 ( -0.158 1.525 -0.597) 1.646 3.512 ( 0.979 -0.573 -1.686) 2.032 3.548 ( -0.158 1.461 1.039) 1.800 3.567 ( 0.130 -0.649 -0.515) 0.838 3.578 ( -0.610 -1.009 0.065) 1.181 3.589 ( -0.220 -2.307 -0.418) 2.355 3.621 ( 0.141 0.790 0.923) 1.223 3.632 ( 0.156 -0.149 0.636) 0.672 3.676 ( -0.618 1.786 0.838) 2.067 3.708 ( -0.955 -1.810 0.424) 2.090 3.728 ( 0.080 1.548 -0.347) 1.589 3.744 ( 0.619 3.492 -0.937) 3.668 3.782 ( -0.276 0.383 -0.047) 0.475 3.799 ( 0.908 -2.852 -0.603) 3.053 3.901 ( 0.049 0.936 0.748) 1.199 3.910 ( -0.216 1.457 -0.273) 1.498 3.947 ( -0.324 -0.178 0.648) 0.746 3.978 ( 0.129 -1.300 0.272) 1.334 4.000 ( 0.465 -0.083 -0.108) 0.485 4.024 ( -0.327 -1.789 -1.127) 2.139 4.056 ( -0.264 1.239 -0.105) 1.271 4.077 ( 0.335 -0.494 -0.509) 0.785 4.110 ( 0.160 0.185 0.581) 0.630 4.114 ( 0.123 -0.385 0.936) 1.019 4.129 ( 0.376 0.164 -0.252) 0.481 4.136 ( 0.247 -0.328 -0.797) 0.897 4.171 ( -0.241 0.722 0.608) 0.975 4.183 ( -0.317 0.319 1.798) 1.853 4.198 ( -0.192 1.250 -0.851) 1.524 4.227 ( 0.181 -1.446 -0.828) 1.676 4.250 ( 0.419 -0.866 0.030) 0.963 4.260 ( 0.495 -0.841 0.280) 1.015 4.288 ( -0.682 0.465 0.421) 0.927 4.299 ( -0.540 -0.122 0.110) 0.564 4.333 ( -0.690 1.677 1.162) 2.154 4.357 ( -1.099 0.248 0.952) 1.474 4.395 ( 0.342 0.937 0.182) 1.014 4.406 ( -0.194 0.003 -0.654) 0.682 4.459 ( 0.547 -0.547 0.821) 1.128 4.469 ( -0.017 -0.860 0.404) 0.951 4.480 ( -0.593 1.503 -1.391) 2.132 4.518 ( 0.261 -1.792 -0.774) 1.969 4.585 ( -0.791 1.113 1.102) 1.754 4.598 ( -0.546 0.448 0.588) 0.919 4.607 ( 0.248 1.141 0.318) 1.210 4.638 ( 0.368 0.951 0.018) 1.020 4.667 ( 0.211 -1.428 -0.073) 1.445 4.694 ( -0.387 -1.623 -0.707) 1.812 4.751 ( -0.545 -0.332 0.804) 1.026 4.762 ( 0.090 -1.011 1.911) 2.163 4.848 ( -0.568 0.920 -0.988) 1.464 4.874 ( 0.591 -1.531 1.858) 2.479 4.891 ( 1.116 -0.072 -1.079) 1.553 4.903 ( -0.219 -1.352 -0.526) 1.468 5.093 ( -0.069 0.014 0.206) 0.217 5.100 ( -0.592 -0.649 0.397) 0.964 5.176 ( -0.575 0.717 -0.435) 1.017 5.179 ( -0.744 0.695 -0.006) 1.018 5.220 ( -0.778 0.931 -1.310) 1.786 5.236 ( -0.722 0.194 -0.306) 0.807 5.408 ( -0.843 2.560 0.240) 2.706 5.426 ( 0.852 0.248 -0.341) 0.951 5.443 ( -0.878 1.095 0.328) 1.442 5.503 ( -1.390 -2.973 -0.628) 3.341 5.550 ( 0.592 0.419 -0.440) 0.849 5.561 ( 0.650 -0.489 0.297) 0.866 5.587 ( -1.099 1.407 -0.546) 1.867 5.612 ( -0.009 -0.345 0.169) 0.384 5.642 ( 0.473 0.757 -0.229) 0.922 5.664 ( 1.255 -0.379 0.409) 1.373 5.765 ( -1.345 -0.008 1.129) 1.756 5.789 ( -0.933 -1.438 0.492) 1.784 5.897 ( 0.051 0.117 -1.213) 1.220 5.900 ( -0.142 -0.062 -1.540) 1.547 5.986 ( 0.116 1.354 -0.098) 1.362 6.022 ( 1.828 -1.898 -0.590) 2.700 6.380 ( 0.861 0.279 1.101) 1.425 6.383 ( 0.676 0.166 0.566) 0.897 12.477 ( -0.407 0.564 -0.928) 1.160 12.492 ( 0.368 -0.720 -0.813) 1.147 12.941 ( -0.847 0.611 3.323) 3.484 12.983 ( -1.818 -3.321 0.215) 3.792 13.235 ( -0.086 4.630 0.876) 4.713 13.329 ( 1.864 -4.130 -2.467) 5.159 13.776 ( -1.517 0.900 1.088) 2.073 13.797 ( -1.154 -0.757 -0.014) 1.380 13.867 ( 0.210 0.052 0.013) 0.216 13.869 ( 0.209 -0.083 -0.103) 0.247 14.428 ( 0.212 -0.021 0.538) 0.579 14.432 ( 0.106 -0.328 0.203) 0.400 14.695 ( -0.318 0.318 0.017) 0.450 14.701 ( -0.102 -0.234 -0.162) 0.303 15.815 ( 0.162 0.478 0.191) 0.540 15.825 ( 0.234 -0.426 -0.409) 0.635 18.421 ( 0.529 2.148 0.116) 2.215 18.462 ( 1.379 -1.162 -1.917) 2.632 18.725 ( -1.960 2.329 2.097) 3.696 18.762 ( -1.552 -0.881 -0.563) 1.871 36.591 ( 0.015 0.105 0.116) 0.157 36.593 ( 0.146 -0.093 0.132) 0.218 36.794 ( -0.134 0.251 0.055) 0.290 36.800 ( -0.010 -0.271 -0.199) 0.337 ======================= Grid point 29 (17/28) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( -1.586 2.969 1.168) 3.563 0.631 ( 1.966 -0.856 0.423) 2.186 0.686 ( 0.330 1.480 0.641) 1.646 0.698 ( 3.474 0.463 -0.630) 3.561 0.789 ( 0.162 1.981 0.153) 1.993 0.853 ( 1.281 0.744 2.749) 3.122 0.884 ( -1.119 2.992 0.572) 3.245 0.923 ( -1.260 -0.267 -3.340) 3.580 0.930 ( 2.301 -1.515 -2.478) 3.705 0.975 ( -3.460 1.052 0.368) 3.635 1.010 ( 0.731 -2.499 -2.769) 3.801 1.055 ( 0.299 -2.444 1.063) 2.682 1.067 ( -1.539 3.178 -0.281) 3.543 1.161 ( -0.960 -2.368 -2.000) 3.245 1.192 ( 0.296 0.710 -1.155) 1.387 1.205 ( 0.722 -0.005 -1.545) 1.705 1.227 ( 0.321 0.076 0.698) 0.772 1.246 ( 0.343 -1.456 -1.635) 2.216 1.449 ( 0.529 1.008 -0.204) 1.156 1.455 ( 0.219 0.103 -0.548) 0.599 1.478 ( -0.287 0.686 0.024) 0.744 1.496 ( -0.728 -0.982 0.558) 1.344 1.511 ( -0.167 0.244 -1.798) 1.823 1.522 ( -0.360 -0.753 -1.127) 1.403 1.553 ( -0.695 1.737 -0.974) 2.109 1.606 ( 0.194 -2.593 -0.883) 2.746 1.634 ( -0.685 1.688 -0.101) 1.824 1.644 ( -0.506 1.167 0.047) 1.273 1.661 ( -0.965 0.228 -0.986) 1.398 1.679 ( -0.497 -1.109 -0.407) 1.282 1.701 ( 0.444 -0.531 -1.221) 1.404 1.714 ( 0.018 -1.155 -0.752) 1.378 1.725 ( 0.662 -0.673 0.006) 0.944 1.735 ( -0.145 0.625 -0.343) 0.728 1.739 ( -0.582 -0.723 -1.250) 1.557 1.758 ( -0.017 -0.781 -0.125) 0.791 1.766 ( 0.460 0.323 0.559) 0.792 1.787 ( -1.589 0.328 -0.794) 1.806 1.808 ( -1.063 -0.638 0.500) 1.337 1.811 ( -2.450 -0.335 -1.555) 2.921 1.847 ( -0.035 0.368 0.853) 0.930 1.859 ( 0.191 -1.025 0.633) 1.219 1.897 ( 0.696 0.502 3.710) 3.807 1.902 ( -0.144 0.607 2.970) 3.035 1.910 ( -0.897 -0.280 -0.064) 0.942 1.931 ( 0.393 -2.560 1.043) 2.792 2.039 ( 0.394 0.293 1.328) 1.416 2.042 ( 0.773 0.564 1.144) 1.491 2.067 ( 0.104 0.992 -0.816) 1.289 2.093 ( -0.768 -0.594 -0.054) 0.972 2.098 ( 0.733 1.777 0.122) 1.926 2.121 ( 0.219 1.770 2.059) 2.724 2.138 ( 0.631 -1.938 0.548) 2.110 2.161 ( -0.870 -1.422 3.351) 3.743 2.196 ( 0.625 1.105 1.032) 1.636 2.216 ( -0.245 -0.000 0.404) 0.472 2.291 ( -0.118 0.367 -0.147) 0.413 2.303 ( -0.331 -0.312 0.187) 0.492 2.311 ( -0.258 -0.036 0.235) 0.351 2.327 ( -0.366 -0.370 -2.084) 2.149 2.366 ( 0.664 1.247 -0.097) 1.416 2.392 ( 0.891 -0.745 0.911) 1.476 2.561 ( -0.667 1.532 -0.472) 1.736 2.586 ( -0.284 -0.097 -1.548) 1.577 2.628 ( -0.270 0.711 0.803) 1.106 2.666 ( 0.782 0.996 -0.087) 1.269 2.672 ( -0.509 -1.635 -0.009) 1.712 2.682 ( 0.624 -1.851 1.667) 2.568 2.716 ( 1.407 3.601 0.021) 3.867 2.808 ( 1.668 -3.466 -1.642) 4.182 2.848 ( -1.020 1.933 1.345) 2.566 2.893 ( -0.563 -1.653 0.480) 1.811 3.008 ( -0.164 0.548 0.428) 0.714 3.019 ( -0.154 -0.079 0.616) 0.639 3.130 ( 0.287 1.132 0.290) 1.204 3.141 ( 0.132 0.596 -1.203) 1.349 3.157 ( 0.179 -0.295 -0.909) 0.972 3.164 ( 0.453 -1.990 -0.241) 2.055 3.199 ( -0.011 0.710 0.668) 0.974 3.211 ( -0.115 -0.334 -1.006) 1.067 3.247 ( -0.326 -0.472 0.455) 0.732 3.253 ( -0.197 -0.910 -0.273) 0.971 3.307 ( 0.619 0.394 -0.279) 0.785 3.318 ( 0.393 -0.032 0.686) 0.792 3.344 ( 0.050 1.118 0.804) 1.378 3.375 ( -0.318 -2.006 -1.362) 2.445 3.409 ( -0.514 0.453 -0.399) 0.793 3.417 ( 0.148 0.129 -0.130) 0.236 3.434 ( 0.197 2.044 -0.657) 2.156 3.469 ( 0.498 -0.656 -0.924) 1.238 3.479 ( -0.702 2.254 -0.602) 2.436 3.520 ( 0.816 -1.634 0.112) 1.830 3.551 ( -0.726 0.362 0.728) 1.090 3.563 ( -0.248 -0.769 0.079) 0.812 3.567 ( -0.308 -0.922 -0.712) 1.205 3.580 ( -0.110 -1.778 -0.353) 1.816 3.630 ( -0.237 0.768 0.221) 0.833 3.632 ( 0.154 0.310 -0.529) 0.632 3.683 ( -0.464 0.867 1.730) 1.990 3.703 ( -0.730 -1.295 1.498) 2.111 3.741 ( 0.226 1.830 1.180) 2.189 3.743 ( 0.959 3.394 -1.106) 3.696 3.777 ( 0.031 0.237 -0.720) 0.759 3.807 ( 0.751 -2.425 -0.492) 2.585 3.899 ( -0.157 0.800 -0.232) 0.847 3.908 ( -0.234 1.285 -0.145) 1.314 3.948 ( -0.443 -0.222 0.566) 0.753 3.980 ( 0.075 -2.398 -0.441) 2.440 4.006 ( -0.311 -0.682 -1.067) 1.304 4.010 ( 0.536 -1.172 0.073) 1.291 4.051 ( -0.201 1.612 0.010) 1.624 4.074 ( 0.138 -0.701 -0.484) 0.863 4.114 ( -0.206 0.312 -0.346) 0.510 4.125 ( 0.222 0.061 0.763) 0.798 4.127 ( -0.061 -0.189 -0.576) 0.609 4.139 ( 0.314 -0.707 0.196) 0.798 4.169 ( -0.069 1.572 -0.807) 1.768 4.175 ( -0.338 1.409 0.201) 1.462 4.201 ( 0.023 -0.754 -0.341) 0.828 4.206 ( -0.154 -1.405 -0.755) 1.603 4.253 ( 0.144 0.014 -0.636) 0.652 4.274 ( 0.280 -1.089 0.372) 1.185 4.293 ( -0.241 0.426 0.814) 0.949 4.300 ( -0.275 0.005 1.027) 1.063 4.325 ( -0.874 1.438 0.960) 1.938 4.350 ( -0.734 0.125 0.837) 1.120 4.405 ( 0.420 0.510 0.081) 0.665 4.409 ( 0.015 0.267 1.083) 1.115 4.460 ( -0.031 1.496 -0.575) 1.603 4.472 ( 0.174 0.317 0.139) 0.388 4.482 ( 0.057 -0.179 1.511) 1.523 4.522 ( 0.565 -2.576 -0.111) 2.640 4.582 ( -0.340 0.271 0.182) 0.472 4.587 ( -0.858 -0.037 -0.064) 0.861 4.620 ( 0.217 1.561 -0.348) 1.614 4.632 ( 0.497 1.854 -0.492) 1.982 4.651 ( -0.996 -0.406 -1.263) 1.658 4.701 ( 0.747 -3.699 1.186) 3.956 4.752 ( -0.686 0.668 0.354) 1.021 4.772 ( -0.760 -0.874 0.100) 1.162 4.835 ( -0.169 0.972 0.334) 1.042 4.880 ( -0.241 -2.947 -0.530) 3.004 4.894 ( 0.586 1.322 0.918) 1.713 4.922 ( 0.965 -1.014 0.202) 1.414 5.086 ( -0.994 0.173 0.152) 1.020 5.095 ( 0.210 -0.790 -0.518) 0.968 5.149 ( -0.821 0.884 -0.833) 1.466 5.157 ( -0.963 0.019 -1.171) 1.516 5.212 ( -0.077 1.719 0.933) 1.958 5.240 ( -0.093 -0.053 1.992) 1.995 5.383 ( -1.513 3.188 -0.303) 3.541 5.445 ( 0.889 0.213 0.642) 1.118 5.455 ( 0.004 -1.490 -0.020) 1.490 5.461 ( -0.038 -1.471 -0.731) 1.643 5.540 ( -0.719 0.828 -0.528) 1.217 5.550 ( -0.734 0.021 -1.410) 1.590 5.603 ( 1.162 0.696 1.568) 2.072 5.620 ( 0.768 -0.496 0.512) 1.048 5.650 ( 0.288 2.153 -0.184) 2.180 5.683 ( 0.387 0.639 0.131) 0.758 5.747 ( -1.043 -1.508 -0.247) 1.850 5.767 ( -1.506 -2.243 -0.742) 2.802 5.899 ( 0.349 0.222 1.482) 1.539 5.904 ( 0.582 -0.236 1.309) 1.451 5.984 ( 0.140 2.034 -0.579) 2.119 6.032 ( 0.620 -2.134 -1.207) 2.529 6.380 ( 0.152 1.019 -1.286) 1.648 6.401 ( 0.647 -0.804 -0.894) 1.365 12.476 ( 0.286 0.993 1.012) 1.446 12.501 ( 0.680 -1.153 0.772) 1.545 12.950 ( -2.070 -0.203 1.863) 2.793 12.954 ( -1.877 -0.559 -0.273) 1.978 13.214 ( -0.336 4.009 -3.087) 5.071 13.302 ( 0.910 -3.845 -5.356) 6.656 13.763 ( -1.366 0.768 1.133) 1.934 13.778 ( -1.018 -0.561 0.278) 1.195 13.869 ( 0.143 -0.037 -0.137) 0.202 13.870 ( 0.180 -0.069 -0.292) 0.350 14.431 ( -0.042 0.064 -0.317) 0.327 14.433 ( 0.075 -0.131 -0.367) 0.397 14.694 ( -0.087 0.323 0.547) 0.641 14.701 ( 0.053 -0.286 0.270) 0.397 15.820 ( 0.091 0.281 0.168) 0.340 15.826 ( 0.279 -0.269 -0.287) 0.483 18.431 ( 0.453 1.931 0.011) 1.983 18.466 ( 1.339 -0.980 -1.769) 2.426 18.732 ( -1.527 0.810 4.122) 4.469 18.756 ( -0.166 -0.944 1.556) 1.827 36.591 ( -0.008 0.186 -0.037) 0.190 36.595 ( 0.060 -0.150 -0.097) 0.188 36.794 ( -0.081 0.242 0.266) 0.368 36.800 ( 0.065 -0.252 0.021) 0.261 ======================= Grid point 30 (18/28) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( -4.427 4.665 -2.619) 6.944 0.595 ( -2.563 -1.701 -3.593) 4.730 0.678 ( -4.567 3.159 -10.620) 11.984 0.729 ( -0.227 3.072 0.214) 3.087 0.780 ( 3.327 -0.914 0.059) 3.451 0.840 ( -1.738 -5.830 -8.859) 10.746 0.873 ( 1.385 1.982 -3.648) 4.377 0.885 ( -2.044 1.154 3.012) 3.819 0.909 ( -0.657 1.696 2.330) 2.956 0.938 ( -0.295 1.970 -0.543) 2.065 1.013 ( 1.636 -2.753 1.660) 3.607 1.057 ( 1.210 -2.685 1.473) 3.293 1.090 ( 0.270 2.567 2.893) 3.877 1.143 ( -0.415 -2.292 -0.241) 2.342 1.176 ( -0.263 1.091 -0.879) 1.425 1.194 ( 0.543 -0.245 -1.322) 1.450 1.235 ( 0.186 -0.018 -0.484) 0.519 1.241 ( 0.285 -0.734 -0.852) 1.160 1.431 ( -1.505 1.364 -0.667) 2.138 1.455 ( -0.236 -0.271 -0.498) 0.614 1.474 ( -0.154 0.127 -0.495) 0.534 1.480 ( -0.617 -0.861 -0.400) 1.132 1.486 ( -0.150 1.123 -2.157) 2.437 1.506 ( -0.001 -0.515 -1.065) 1.183 1.536 ( 0.020 2.396 -1.056) 2.618 1.583 ( -0.471 -0.886 -3.091) 3.250 1.626 ( -0.981 -0.192 0.885) 1.335 1.635 ( -0.910 -0.692 -0.149) 1.152 1.645 ( 0.513 0.818 -0.225) 0.991 1.671 ( 0.203 -1.237 -0.373) 1.308 1.698 ( -0.062 0.377 0.074) 0.389 1.711 ( 0.419 -0.218 -0.174) 0.504 1.719 ( 0.104 0.572 -1.240) 1.369 1.725 ( -0.190 -0.464 0.018) 0.501 1.738 ( -0.117 0.083 -0.200) 0.246 1.747 ( -0.981 0.352 -0.123) 1.049 1.758 ( -0.198 -0.928 -0.557) 1.100 1.773 ( 0.437 -0.334 -0.005) 0.550 1.780 ( 0.409 -0.027 -0.369) 0.552 1.797 ( -0.403 -2.083 -0.196) 2.131 1.852 ( 0.042 0.105 -1.395) 1.399 1.859 ( 0.487 -0.990 -0.667) 1.289 1.884 ( -1.075 0.723 -0.847) 1.547 1.904 ( -0.495 -1.110 -0.102) 1.219 1.941 ( -0.261 0.586 1.913) 2.018 1.965 ( 0.568 -1.775 1.870) 2.640 2.051 ( 0.198 1.418 1.088) 1.798 2.077 ( 0.635 0.346 1.120) 1.333 2.078 ( 0.727 0.452 1.452) 1.686 2.115 ( 0.272 -1.995 2.018) 2.851 2.127 ( 1.282 2.194 0.957) 2.715 2.141 ( -0.247 0.884 2.202) 2.385 2.155 ( 0.319 -0.718 1.224) 1.454 2.184 ( -0.179 -0.873 1.726) 1.943 2.212 ( 0.160 1.064 1.200) 1.612 2.232 ( 0.175 -0.468 2.395) 2.447 2.274 ( -0.297 0.878 -0.999) 1.363 2.292 ( -0.058 -1.001 -1.828) 2.085 2.314 ( 0.204 0.476 1.805) 1.878 2.327 ( 0.208 -0.734 1.148) 1.378 2.388 ( 0.832 1.869 0.931) 2.248 2.419 ( 1.200 -0.691 0.610) 1.514 2.550 ( -0.257 1.261 0.449) 1.363 2.570 ( -0.005 0.012 -0.423) 0.423 2.631 ( -0.246 0.631 0.769) 1.024 2.665 ( -0.198 -1.443 0.268) 1.481 2.675 ( 0.177 1.315 0.055) 1.328 2.708 ( 0.478 -1.721 1.232) 2.170 2.747 ( 1.128 2.671 0.750) 2.995 2.816 ( 1.288 -2.289 -1.787) 3.176 2.846 ( -0.797 1.455 1.039) 1.958 2.889 ( -0.646 -2.264 0.734) 2.466 3.019 ( 0.365 0.489 1.502) 1.621 3.031 ( 0.320 -0.193 1.586) 1.629 3.120 ( -0.577 1.268 -1.700) 2.198 3.136 ( -0.112 0.870 -0.333) 0.938 3.143 ( 0.155 -0.892 -1.533) 1.780 3.171 ( 0.294 -1.592 0.280) 1.643 3.191 ( -0.033 -0.218 -2.067) 2.079 3.197 ( -0.086 -0.160 -0.696) 0.720 3.245 ( -0.171 0.512 1.298) 1.405 3.264 ( -0.033 -1.317 1.778) 2.213 3.309 ( 0.264 0.852 -0.658) 1.109 3.332 ( 0.206 -0.163 0.276) 0.382 3.353 ( -0.324 0.018 -1.115) 1.161 3.362 ( 0.404 0.285 1.602) 1.677 3.396 ( -0.198 0.152 -0.909) 0.943 3.404 ( -0.608 -0.257 -0.939) 1.147 3.430 ( 0.187 1.612 -1.699) 2.349 3.459 ( 0.944 0.390 -2.805) 2.985 3.476 ( -0.077 1.285 1.050) 1.661 3.535 ( 0.381 -2.536 -1.372) 2.909 3.539 ( -0.214 -0.412 0.697) 0.837 3.548 ( -0.516 -0.451 -0.845) 1.088 3.567 ( -0.245 -0.137 0.973) 1.013 3.581 ( -0.037 -0.841 0.590) 1.028 3.621 ( -0.646 0.895 -0.009) 1.104 3.631 ( 0.297 -0.133 -0.322) 0.457 3.689 ( -0.410 1.441 0.922) 1.759 3.713 ( -0.482 -0.482 1.868) 1.988 3.736 ( 0.417 2.158 -1.170) 2.490 3.763 ( 0.062 1.236 -0.234) 1.260 3.774 ( 0.284 -0.052 1.324) 1.356 3.814 ( 0.368 -1.271 0.048) 1.324 3.897 ( -0.382 1.238 -0.700) 1.473 3.902 ( 0.383 -0.240 0.477) 0.657 3.945 ( -0.216 -0.214 0.205) 0.367 3.972 ( 0.203 -1.905 -1.184) 2.252 3.993 ( -0.474 -0.103 -0.325) 0.584 4.015 ( 0.284 -1.612 -0.327) 1.669 4.048 ( 0.093 1.349 -0.602) 1.480 4.074 ( 0.338 -0.855 -0.517) 1.054 4.099 ( -0.534 0.228 -0.549) 0.799 4.114 ( -0.567 -0.868 -0.413) 1.116 4.139 ( -0.077 0.495 0.069) 0.506 4.142 ( 0.441 0.026 0.431) 0.618 4.164 ( 0.377 1.287 -0.757) 1.540 4.178 ( -0.190 0.622 0.462) 0.798 4.191 ( 0.948 -0.234 -1.161) 1.518 4.211 ( -0.442 -0.575 1.103) 1.320 4.242 ( -0.362 0.584 -1.119) 1.313 4.269 ( -0.471 -0.863 -0.910) 1.340 4.286 ( -0.317 0.724 -0.182) 0.811 4.300 ( -0.303 -0.613 -0.129) 0.696 4.336 ( -0.475 0.967 2.320) 2.558 4.357 ( -0.123 0.053 1.847) 1.852 4.415 ( 0.126 0.385 0.692) 0.802 4.416 ( -0.203 0.360 0.726) 0.835 4.460 ( 0.148 1.159 0.329) 1.214 4.476 ( 0.267 0.097 -0.037) 0.286 4.492 ( -0.235 -0.012 0.583) 0.629 4.521 ( -0.598 -2.538 -0.430) 2.643 4.568 ( -0.687 0.740 -0.807) 1.293 4.573 ( -0.748 0.084 -0.167) 0.771 4.623 ( 1.358 1.072 -0.491) 1.798 4.629 ( 0.926 0.415 -0.341) 1.071 4.654 ( -0.252 1.858 1.642) 2.493 4.722 ( -0.309 -3.392 1.041) 3.562 4.730 ( -1.157 0.855 -0.985) 1.743 4.749 ( -0.926 -1.025 -0.298) 1.413 4.833 ( -0.092 -0.066 -1.199) 1.205 4.859 ( -0.533 -2.124 -1.979) 2.952 4.925 ( 0.329 0.697 2.064) 2.204 4.935 ( 0.271 0.015 1.361) 1.388 5.079 ( 0.041 0.721 0.361) 0.808 5.098 ( 1.017 -1.010 -0.801) 1.642 5.127 ( -0.512 0.485 -1.289) 1.469 5.139 ( 0.055 -0.500 -0.553) 0.748 5.229 ( 0.222 2.188 1.848) 2.872 5.266 ( 0.156 -0.268 2.439) 2.459 5.360 ( -0.401 2.800 -0.918) 2.974 5.428 ( 0.659 -2.783 -2.073) 3.533 5.474 ( 0.479 0.890 1.845) 2.103 5.495 ( 1.181 -0.859 1.497) 2.092 5.521 ( -1.117 0.776 -0.303) 1.394 5.525 ( -0.320 0.203 -1.186) 1.245 5.629 ( -0.068 0.794 1.133) 1.385 5.643 ( 0.813 1.472 0.578) 1.778 5.648 ( -0.070 1.073 -0.040) 1.076 5.678 ( -0.606 0.932 -0.303) 1.152 5.727 ( -1.235 -1.787 -1.093) 2.432 5.736 ( 0.325 -3.021 -1.238) 3.281 5.935 ( 0.687 0.017 2.930) 3.010 5.939 ( 0.672 -0.329 2.563) 2.670 5.982 ( 0.338 1.902 -0.117) 1.935 6.023 ( 0.318 -1.737 -1.611) 2.391 6.361 ( -0.133 0.882 -2.146) 2.324 6.382 ( -0.681 -0.928 -2.564) 2.810 12.506 ( 0.758 0.859 2.737) 2.967 12.526 ( 0.427 -0.934 1.993) 2.242 12.902 ( -1.762 0.341 -3.069) 3.556 12.906 ( -2.712 0.062 -2.065) 3.409 13.182 ( 0.131 3.808 -2.388) 4.497 13.273 ( 2.269 -4.281 -4.738) 6.777 13.756 ( -0.670 0.720 0.841) 1.294 13.772 ( -0.104 -0.617 0.259) 0.678 13.869 ( 0.006 -0.040 -0.249) 0.253 13.869 ( 0.099 -0.075 -0.307) 0.331 14.421 ( -0.374 0.268 -0.591) 0.749 14.427 ( -0.135 -0.177 -0.637) 0.675 14.701 ( -0.001 0.216 0.742) 0.773 14.707 ( 0.069 -0.256 0.453) 0.525 15.820 ( -0.163 0.346 0.105) 0.396 15.828 ( 0.261 -0.338 -0.164) 0.457 18.434 ( -0.048 1.808 -0.053) 1.810 18.469 ( 1.036 -1.125 -1.603) 2.215 18.747 ( -2.036 1.664 4.229) 4.980 18.785 ( 1.086 -1.676 2.722) 3.376 36.590 ( -0.053 0.169 -0.092) 0.200 36.593 ( -0.075 -0.108 -0.223) 0.259 36.796 ( -0.060 0.256 0.352) 0.439 36.802 ( 0.118 -0.265 0.137) 0.321 ======================= Grid point 31 (19/28) ======================= q-point: (-0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( -7.688 3.422 -2.514) 8.783 0.441 ( -4.239 10.975 -7.383) 13.890 0.509 ( -2.663 -5.418 -2.484) 6.528 0.694 ( -1.048 -6.527 -6.893) 9.551 0.742 ( -0.030 5.262 0.918) 5.341 0.839 ( -1.188 6.467 1.869) 6.836 0.871 ( -0.173 -3.123 1.464) 3.453 0.906 ( 1.063 0.927 1.534) 2.084 0.940 ( 1.122 -0.330 1.673) 2.042 0.950 ( 1.736 1.015 0.878) 2.195 1.050 ( 1.561 -3.349 -0.469) 3.725 1.067 ( -2.037 -4.327 -2.050) 5.203 1.104 ( 0.077 0.605 0.232) 0.652 1.127 ( 0.189 0.050 -0.272) 0.335 1.187 ( -0.188 0.572 1.368) 1.495 1.203 ( 0.197 -0.822 0.714) 1.106 1.223 ( 0.068 0.705 -1.387) 1.558 1.232 ( 0.074 -0.319 -0.771) 0.838 1.409 ( -1.020 1.683 0.836) 2.138 1.433 ( -1.600 -0.059 -0.105) 1.605 1.457 ( -0.614 0.930 -0.998) 1.496 1.463 ( -0.406 -0.435 -0.148) 0.613 1.480 ( 0.522 0.581 -0.426) 0.889 1.497 ( 0.106 -0.491 -0.911) 1.040 1.534 ( -0.337 1.087 -1.670) 2.021 1.543 ( 0.506 0.805 -0.707) 1.185 1.618 ( -0.939 -1.152 1.379) 2.027 1.633 ( -0.231 -2.182 1.027) 2.422 1.649 ( 0.329 0.918 -0.732) 1.220 1.673 ( 0.302 -0.957 0.287) 1.044 1.694 ( -0.431 0.761 -0.430) 0.975 1.708 ( 0.052 0.131 -1.081) 1.090 1.727 ( 0.455 -0.148 0.965) 1.077 1.730 ( 0.437 1.650 0.579) 1.803 1.735 ( 0.550 0.817 -0.105) 0.990 1.750 ( 0.636 0.206 0.686) 0.958 1.771 ( -0.156 -1.511 -0.573) 1.623 1.775 ( 1.725 -1.195 0.289) 2.118 1.796 ( 1.175 -0.443 0.402) 1.318 1.799 ( 0.619 -0.961 -0.016) 1.143 1.825 ( 0.667 0.585 -2.975) 3.104 1.848 ( 0.735 -0.861 -2.279) 2.544 1.886 ( 0.371 0.139 1.319) 1.377 1.903 ( 0.015 -1.031 0.608) 1.197 1.945 ( -1.036 0.951 1.320) 1.929 1.983 ( 0.011 -2.198 0.729) 2.315 2.068 ( 0.151 1.188 1.023) 1.575 2.093 ( -0.048 0.460 0.270) 0.535 2.099 ( 0.566 -0.118 1.044) 1.193 2.123 ( -0.056 -0.479 -0.829) 0.959 2.126 ( 0.331 1.456 -1.591) 2.183 2.155 ( -0.787 -0.033 1.212) 1.445 2.161 ( -0.408 -0.605 -0.365) 0.816 2.180 ( -0.293 -1.223 -0.816) 1.499 2.235 ( 0.156 0.864 1.684) 1.899 2.247 ( -0.205 0.254 0.560) 0.648 2.280 ( 0.214 0.563 1.492) 1.609 2.294 ( 0.838 -0.820 0.008) 1.172 2.333 ( 0.073 0.190 0.710) 0.739 2.341 ( 0.212 -0.611 0.769) 1.005 2.404 ( 0.467 2.482 0.209) 2.534 2.441 ( 1.495 -0.585 -0.692) 1.748 2.560 ( 0.243 0.731 0.772) 1.091 2.576 ( 0.196 0.022 0.534) 0.569 2.637 ( -0.153 0.965 0.728) 1.219 2.666 ( -1.218 -1.836 1.882) 2.898 2.685 ( 1.232 1.287 -0.167) 1.789 2.723 ( 0.231 -1.590 0.674) 1.743 2.757 ( 0.125 2.015 -1.279) 2.390 2.811 ( 1.234 -1.736 -2.862) 3.567 2.846 ( -0.805 1.721 1.989) 2.751 2.887 ( -0.406 -2.194 0.810) 2.374 3.044 ( 0.308 0.426 1.365) 1.463 3.057 ( 0.332 -0.230 1.414) 1.471 3.092 ( -0.604 1.484 -0.889) 1.833 3.124 ( 0.185 -0.728 -0.921) 1.188 3.138 ( 0.264 -0.275 -0.527) 0.651 3.164 ( 0.081 -1.581 -1.733) 2.347 3.182 ( 0.210 0.039 -0.091) 0.232 3.189 ( -0.158 -0.021 -0.656) 0.675 3.264 ( -0.213 0.635 2.284) 2.380 3.274 ( -0.669 -0.319 0.732) 1.042 3.311 ( 0.213 0.683 0.245) 0.756 3.325 ( 0.301 -1.048 -1.168) 1.598 3.352 ( 0.093 1.872 1.082) 2.164 3.377 ( -0.020 0.159 -0.641) 0.661 3.383 ( -0.704 -0.612 -0.821) 1.243 3.392 ( 0.304 -0.668 0.507) 0.892 3.408 ( 0.149 1.623 -1.957) 2.547 3.450 ( 1.087 -0.565 -2.015) 2.359 3.485 ( 0.025 0.777 0.120) 0.787 3.515 ( -0.012 -0.061 -0.923) 0.925 3.534 ( -0.215 -0.432 -0.497) 0.693 3.556 ( 1.018 -0.995 -0.217) 1.440 3.574 ( -0.198 -0.549 0.915) 1.085 3.586 ( -0.101 -0.560 0.585) 0.817 3.614 ( -0.591 1.300 0.703) 1.592 3.633 ( 0.469 -0.670 -0.626) 1.030 3.689 ( -0.301 1.838 0.118) 1.866 3.721 ( -0.583 0.818 1.492) 1.799 3.735 ( 0.530 1.262 -0.454) 1.443 3.759 ( 0.366 -0.230 -0.543) 0.694 3.791 ( -0.590 0.015 1.610) 1.715 3.821 ( -0.002 -0.965 0.491) 1.083 3.885 ( -0.122 1.523 -0.573) 1.632 3.915 ( 0.227 -1.211 0.614) 1.377 3.947 ( 0.589 0.106 -0.643) 0.878 3.966 ( 0.495 -1.087 -1.081) 1.611 3.981 ( -0.804 0.896 0.449) 1.285 4.018 ( 0.156 -2.069 0.340) 2.103 4.042 ( 0.358 1.011 -1.004) 1.470 4.068 ( 0.227 -1.040 -1.163) 1.577 4.096 ( -0.029 -0.140 0.582) 0.600 4.103 ( -0.510 -0.441 0.366) 0.767 4.128 ( -0.505 1.530 -0.770) 1.786 4.156 ( 0.347 -0.762 0.300) 0.889 4.167 ( 0.582 0.547 -0.131) 0.809 4.174 ( 0.080 -0.274 -0.625) 0.687 4.200 ( -0.290 1.052 0.244) 1.118 4.212 ( -0.147 0.696 0.738) 1.025 4.220 ( -0.582 0.891 -1.028) 1.480 4.256 ( -0.081 -1.276 -0.358) 1.328 4.283 ( 0.238 0.522 -0.100) 0.583 4.299 ( 0.531 -0.614 -0.022) 0.812 4.346 ( -0.839 1.330 1.560) 2.215 4.378 ( 0.231 -0.924 1.764) 2.005 4.412 ( -0.727 0.550 0.341) 0.973 4.428 ( 0.295 -0.474 0.812) 0.985 4.470 ( 0.087 0.748 0.296) 0.809 4.475 ( -0.021 0.222 -1.025) 1.049 4.493 ( 0.336 -0.162 0.378) 0.531 4.504 ( -0.660 -1.165 0.310) 1.374 4.561 ( 0.029 0.238 0.105) 0.261 4.564 ( 0.518 -0.158 -0.364) 0.652 4.642 ( 0.075 0.975 0.477) 1.088 4.645 ( -0.888 1.398 -0.343) 1.691 4.666 ( 0.384 0.509 2.450) 2.532 4.697 ( -0.323 0.754 -0.378) 0.903 4.724 ( -0.264 -0.094 1.081) 1.117 4.745 ( 0.108 -2.376 -0.558) 2.443 4.809 ( -0.839 -0.237 -1.215) 1.495 4.832 ( -0.323 -1.727 -1.038) 2.040 4.943 ( 0.359 1.679 1.401) 2.216 4.967 ( 1.054 -0.292 1.609) 1.946 5.073 ( -1.062 0.171 -1.497) 1.843 5.092 ( -0.646 -1.269 -1.158) 1.835 5.126 ( 1.801 1.274 -0.475) 2.257 5.151 ( 1.373 -0.961 0.099) 1.679 5.255 ( 0.627 2.081 1.594) 2.696 5.288 ( 0.140 0.355 0.974) 1.046 5.353 ( 0.503 2.616 -0.126) 2.666 5.429 ( 2.039 -3.118 -2.478) 4.475 5.485 ( -1.176 0.370 -0.337) 1.278 5.493 ( -1.235 -0.271 -0.806) 1.500 5.511 ( 0.119 1.804 1.726) 2.500 5.542 ( 1.182 -0.808 1.711) 2.231 5.618 ( -1.205 1.242 -0.570) 1.821 5.650 ( 0.524 1.373 -0.027) 1.470 5.657 ( -0.888 -0.369 0.917) 1.329 5.667 ( -0.466 0.035 -0.096) 0.477 5.694 ( -0.465 0.368 -1.071) 1.224 5.748 ( 1.465 -2.926 -0.290) 3.285 5.956 ( -0.251 0.233 0.444) 0.561 5.969 ( 0.426 -0.951 1.166) 1.564 5.995 ( -0.230 1.091 0.502) 1.223 6.018 ( 0.823 -0.911 -0.793) 1.461 6.332 ( -1.642 0.120 -2.280) 2.812 6.339 ( -0.256 -0.391 -1.057) 1.155 12.547 ( -0.242 0.103 1.455) 1.479 12.548 ( 0.224 0.020 2.169) 2.180 12.851 ( -0.140 0.754 -1.336) 1.541 12.854 ( 0.095 0.387 -1.983) 2.023 13.158 ( -0.975 4.515 -1.169) 4.765 13.266 ( 1.815 -5.199 -4.195) 6.923 13.758 ( -0.060 0.911 0.721) 1.163 13.779 ( 0.662 -0.963 0.222) 1.190 13.865 ( -0.122 0.049 -0.250) 0.282 13.867 ( -0.019 -0.132 -0.229) 0.265 14.409 ( -0.527 0.449 -0.058) 0.695 14.418 ( -0.185 -0.265 -0.307) 0.446 14.707 ( -0.124 0.141 0.432) 0.471 14.711 ( -0.028 -0.197 0.236) 0.309 15.817 ( -0.324 0.606 0.066) 0.690 15.830 ( 0.126 -0.566 -0.183) 0.608 18.428 ( -0.578 1.891 -0.086) 1.980 18.466 ( 0.644 -1.393 -1.577) 2.200 18.759 ( -0.825 4.570 2.930) 5.491 18.851 ( 2.786 -3.860 3.354) 5.823 36.588 ( -0.066 0.080 0.008) 0.103 36.589 ( -0.127 -0.007 -0.117) 0.173 36.798 ( -0.080 0.301 0.249) 0.399 36.805 ( 0.105 -0.302 0.044) 0.323 ======================= Grid point 32 (20/28) ======================= q-point: (-0.17 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( -3.193 8.097 8.197) 11.956 0.395 ( -2.557 9.932 7.802) 12.886 0.518 ( 0.030 -7.079 7.477) 10.297 0.663 ( 1.642 -7.857 0.821) 8.068 0.750 ( -2.915 10.286 5.888) 12.205 0.819 ( 0.221 5.321 -1.543) 5.544 0.889 ( -0.640 1.047 -2.326) 2.629 0.906 ( 1.301 -1.092 0.247) 1.716 0.970 ( 0.016 -3.752 0.398) 3.773 1.005 ( 3.203 2.976 -0.036) 4.372 1.042 ( -0.062 -3.653 1.614) 3.994 1.050 ( -2.303 -1.085 -0.746) 2.653 1.080 ( 0.507 -2.901 -1.999) 3.559 1.105 ( 0.375 -1.873 -3.736) 4.196 1.186 ( -0.541 0.029 -0.401) 0.674 1.188 ( -0.741 -0.106 -1.240) 1.448 1.226 ( 0.462 0.751 -0.432) 0.982 1.234 ( 0.057 -0.117 0.251) 0.283 1.405 ( -0.869 0.445 1.114) 1.481 1.413 ( -1.229 -0.049 1.196) 1.716 1.445 ( -0.076 1.414 0.285) 1.445 1.465 ( -0.254 -0.662 0.947) 1.183 1.483 ( 0.480 0.358 0.190) 0.628 1.502 ( 0.663 -0.243 0.965) 1.196 1.527 ( 0.575 2.007 0.664) 2.191 1.558 ( 0.473 0.149 0.404) 0.640 1.623 ( -0.579 -1.336 1.807) 2.321 1.637 ( -0.689 -1.657 0.439) 1.848 1.650 ( 0.525 0.165 0.693) 0.884 1.672 ( -0.791 -0.786 -1.050) 1.531 1.694 ( 0.817 -0.051 0.344) 0.888 1.699 ( -0.076 0.399 0.415) 0.581 1.729 ( -0.194 -0.026 -0.359) 0.409 1.740 ( 0.194 0.276 -0.590) 0.679 1.754 ( 0.442 0.864 -0.128) 0.979 1.763 ( 1.560 1.233 0.583) 2.072 1.774 ( 0.057 -0.639 0.722) 0.966 1.800 ( 0.514 0.908 -0.709) 1.262 1.809 ( 0.597 -0.819 -0.055) 1.015 1.821 ( 1.848 -0.753 0.994) 2.230 1.847 ( 1.900 -0.343 0.802) 2.091 1.855 ( 1.667 -1.294 0.147) 2.115 1.895 ( 0.081 0.520 -0.626) 0.818 1.913 ( 0.263 -1.025 0.539) 1.188 1.941 ( -0.876 1.002 1.222) 1.807 1.981 ( -0.534 -2.151 -0.297) 2.236 2.068 ( -0.580 0.926 -0.593) 1.243 2.081 ( -0.628 0.235 -1.129) 1.313 2.097 ( 0.177 1.904 -2.986) 3.546 2.112 ( -0.066 -0.400 0.243) 0.472 2.130 ( -0.123 -1.326 0.884) 1.599 2.140 ( -0.161 -1.158 -1.482) 1.888 2.153 ( -0.357 0.695 0.810) 1.125 2.175 ( -0.254 -0.973 0.409) 1.086 2.241 ( -0.350 0.931 -0.718) 1.227 2.250 ( -0.059 0.632 0.479) 0.795 2.289 ( -0.482 0.538 0.420) 0.836 2.299 ( 0.322 -0.823 -1.092) 1.405 2.327 ( -0.086 0.350 -1.073) 1.132 2.344 ( -0.148 -1.197 -0.508) 1.308 2.414 ( 0.396 2.497 0.013) 2.529 2.452 ( 1.195 -0.731 -2.169) 2.581 2.559 ( -0.169 0.982 -0.971) 1.391 2.581 ( 0.002 -0.445 0.231) 0.502 2.636 ( -0.073 1.509 -0.373) 1.556 2.661 ( -1.122 -1.909 0.787) 2.350 2.700 ( 0.688 0.724 -0.649) 1.191 2.721 ( -0.729 1.747 -1.614) 2.488 2.737 ( -0.025 -0.839 -0.916) 1.242 2.801 ( 1.148 -2.891 -2.887) 4.243 2.859 ( -0.765 2.008 2.330) 3.169 2.895 ( -0.032 -1.064 1.016) 1.471 3.042 ( -0.302 1.163 -1.404) 1.848 3.058 ( -0.426 -0.275 -0.573) 0.765 3.095 ( 0.226 0.263 1.145) 1.196 3.124 ( 0.395 -1.549 0.121) 1.603 3.148 ( 0.594 0.426 0.975) 1.219 3.163 ( 1.002 -0.501 -0.483) 1.220 3.176 ( -0.406 0.345 -0.758) 0.926 3.180 ( -0.194 -0.667 -0.316) 0.763 3.265 ( -0.712 0.197 0.106) 0.747 3.272 ( -0.630 -0.460 0.419) 0.885 3.313 ( -0.085 1.465 -0.161) 1.477 3.333 ( 0.606 -0.882 0.750) 1.307 3.357 ( -0.186 -0.038 -1.305) 1.319 3.366 ( 0.135 -0.170 -1.563) 1.578 3.375 ( 0.048 1.125 2.137) 2.416 3.396 ( 1.081 0.104 0.175) 1.100 3.422 ( 0.643 -0.085 1.379) 1.524 3.449 ( 0.055 -2.393 -0.215) 2.403 3.483 ( 1.241 1.976 -1.513) 2.781 3.520 ( 0.721 -0.156 -0.412) 0.845 3.527 ( -0.320 1.154 0.399) 1.262 3.569 ( 0.880 -0.806 -0.439) 1.272 3.575 ( -0.477 -0.327 0.527) 0.782 3.590 ( 0.190 -0.920 -0.053) 0.940 3.614 ( -0.336 0.698 0.628) 0.997 3.630 ( 0.379 -0.766 -1.233) 1.501 3.684 ( -0.397 2.240 0.130) 2.278 3.727 ( -0.828 0.130 1.653) 1.853 3.743 ( 0.766 1.734 -0.438) 1.946 3.763 ( 0.425 -0.185 -0.220) 0.513 3.786 ( -0.839 -0.300 -0.097) 0.897 3.817 ( -0.425 -1.557 -0.829) 1.815 3.881 ( 0.165 1.483 -0.223) 1.509 3.917 ( -0.240 -1.190 -0.008) 1.214 3.949 ( 0.536 0.634 -0.664) 1.063 3.967 ( 0.256 -0.142 -0.200) 0.354 3.987 ( 0.285 1.535 1.591) 2.229 4.028 ( 0.106 -2.310 0.998) 2.518 4.046 ( 0.479 0.482 0.378) 0.777 4.061 ( 0.317 -1.060 -0.864) 1.404 4.097 ( -0.678 0.254 0.766) 1.054 4.107 ( 0.118 -0.342 0.259) 0.445 4.116 ( 0.061 1.003 -0.102) 1.010 4.152 ( -0.295 -1.676 -0.782) 1.873 4.171 ( 0.197 0.157 -0.670) 0.716 4.174 ( 0.075 -0.009 -0.625) 0.630 4.192 ( -0.386 2.028 1.015) 2.301 4.208 ( 0.192 0.693 -0.566) 0.915 4.229 ( 0.252 0.588 1.548) 1.675 4.253 ( -0.209 -1.113 0.151) 1.142 4.294 ( 0.727 0.873 0.206) 1.155 4.310 ( 0.352 -0.244 0.061) 0.433 4.344 ( -0.888 1.963 0.756) 2.283 4.393 ( -0.343 -1.891 0.160) 1.929 4.403 ( -0.045 0.674 -0.309) 0.743 4.443 ( 0.521 -2.200 0.737) 2.378 4.446 ( -0.904 0.781 -1.662) 2.047 4.465 ( -0.424 -0.730 -0.563) 1.015 4.504 ( -0.199 0.696 1.167) 1.373 4.523 ( 0.921 -0.582 1.030) 1.499 4.567 ( 0.267 0.604 0.738) 0.990 4.583 ( 1.448 -0.343 0.281) 1.514 4.617 ( -0.843 0.432 -0.494) 1.068 4.621 ( -1.282 0.167 -1.425) 1.924 4.675 ( -0.107 2.123 0.065) 2.127 4.722 ( -0.946 -0.818 0.436) 1.325 4.738 ( 0.164 0.016 2.524) 2.529 4.757 ( 1.634 -1.582 1.713) 2.847 4.789 ( -0.791 0.284 0.633) 1.052 4.831 ( -0.141 -2.357 1.287) 2.689 4.954 ( -0.573 1.653 -2.261) 2.859 4.987 ( 0.152 -1.066 -1.458) 1.812 5.041 ( -0.049 1.195 1.056) 1.595 5.073 ( 0.507 -1.617 -0.312) 1.723 5.156 ( 1.754 1.369 -0.355) 2.253 5.171 ( 0.935 -0.227 -0.148) 0.973 5.273 ( 0.297 1.958 -0.683) 2.095 5.288 ( 0.026 1.080 -0.854) 1.377 5.392 ( 2.489 1.681 2.647) 4.003 5.441 ( 1.239 -1.745 -0.834) 2.297 5.450 ( -1.574 0.453 -0.957) 1.897 5.463 ( 0.137 -0.691 -2.159) 2.271 5.545 ( 1.033 1.933 2.513) 3.334 5.574 ( 1.256 0.833 -0.601) 1.622 5.591 ( -0.841 -0.500 -0.394) 1.055 5.622 ( -2.162 -1.773 -0.580) 2.855 5.656 ( 0.070 0.581 -0.271) 0.645 5.665 ( -0.581 -0.398 0.713) 1.002 5.708 ( 1.308 2.315 2.052) 3.359 5.769 ( 0.947 -2.608 0.235) 2.785 5.953 ( -0.134 0.819 -0.284) 0.877 5.973 ( -1.080 0.913 -1.359) 1.962 5.978 ( -0.158 -1.285 -0.262) 1.321 6.000 ( -1.169 -1.177 -2.751) 3.212 6.306 ( -0.315 1.557 1.382) 2.105 6.339 ( 0.140 -1.377 1.382) 1.956 12.533 ( -0.787 0.605 -1.610) 1.892 12.548 ( -0.890 -0.659 -1.468) 1.839 12.875 ( 1.186 2.409 3.241) 4.209 12.920 ( 3.890 -1.605 7.431) 8.540 13.140 ( 0.877 4.283 0.170) 4.376 13.233 ( 0.111 -4.636 -4.300) 6.324 13.771 ( 0.216 1.114 1.354) 1.766 13.796 ( 0.777 -1.079 0.536) 1.434 13.861 ( -0.036 0.101 -0.102) 0.148 13.865 ( -0.014 -0.223 -0.079) 0.237 14.406 ( -0.234 0.291 0.792) 0.875 14.417 ( 0.143 -0.447 0.245) 0.530 14.707 ( -0.151 0.214 0.026) 0.264 14.711 ( -0.062 -0.138 -0.127) 0.198 15.813 ( -0.186 0.759 0.054) 0.783 15.828 ( -0.018 -0.636 -0.270) 0.691 18.417 ( -0.545 2.017 0.044) 2.090 18.460 ( 0.714 -1.632 -1.554) 2.364 18.775 ( 0.430 6.893 -0.164) 6.908 18.915 ( 1.128 -6.610 -1.200) 6.812 36.587 ( -0.070 0.049 0.094) 0.127 36.588 ( -0.072 -0.007 0.143) 0.160 36.799 ( -0.100 0.311 0.080) 0.336 36.806 ( 0.039 -0.320 -0.167) 0.363 ======================= Grid point 39 (21/28) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( -1.544 0.000 -5.597) 5.806 0.555 ( 1.544 0.000 5.597) 5.806 0.736 ( -2.768 0.000 -0.577) 2.828 0.736 ( 2.768 0.000 0.577) 2.828 0.760 ( -0.044 0.000 -2.936) 2.936 0.760 ( 0.044 0.000 2.936) 2.936 0.849 ( -2.284 0.000 -1.433) 2.697 0.849 ( 2.284 0.000 1.433) 2.697 0.991 ( 2.338 0.000 -1.211) 2.633 0.991 ( -2.338 0.000 1.211) 2.633 1.077 ( 0.918 0.000 -1.824) 2.041 1.077 ( -0.918 0.000 1.824) 2.041 1.118 ( 0.407 0.000 -4.913) 4.929 1.118 ( -0.407 0.000 4.913) 4.929 1.181 ( 0.149 0.000 -0.609) 0.627 1.181 ( -0.149 0.000 0.609) 0.627 1.216 ( -0.384 0.000 -1.782) 1.823 1.216 ( 0.384 0.000 1.782) 1.823 1.418 ( 0.493 0.000 -0.188) 0.528 1.418 ( -0.493 0.000 0.188) 0.528 1.500 ( 0.606 0.000 -0.520) 0.799 1.500 ( -0.606 0.000 0.520) 0.799 1.525 ( 0.247 0.000 -1.260) 1.284 1.525 ( -0.247 0.000 1.260) 1.284 1.603 ( 1.058 0.000 -0.578) 1.206 1.603 ( -1.058 0.000 0.578) 1.206 1.665 ( 1.202 0.000 -2.380) 2.666 1.665 ( -1.202 0.000 2.380) 2.666 1.687 ( -1.324 0.000 0.026) 1.324 1.687 ( 1.324 0.000 -0.026) 1.324 1.707 ( 0.610 0.000 -0.309) 0.684 1.707 ( -0.610 0.000 0.309) 0.684 1.736 ( -0.492 0.000 -0.768) 0.912 1.736 ( 0.492 0.000 0.768) 0.912 1.763 ( -0.079 0.000 -1.049) 1.052 1.763 ( 0.079 0.000 1.049) 1.052 1.784 ( -0.182 0.000 -1.420) 1.431 1.784 ( 0.182 0.000 1.420) 1.431 1.825 ( -0.876 0.000 -1.496) 1.734 1.825 ( 0.876 0.000 1.496) 1.734 1.871 ( -0.794 0.000 -0.485) 0.930 1.871 ( 0.794 0.000 0.485) 0.930 1.900 ( 0.525 0.000 -0.298) 0.604 1.900 ( -0.525 0.000 0.298) 0.604 1.942 ( -0.778 0.000 0.004) 0.778 1.942 ( 0.778 0.000 -0.004) 0.778 2.013 ( -0.875 0.000 0.005) 0.875 2.013 ( 0.875 0.000 -0.005) 0.875 2.046 ( -0.649 0.000 -1.407) 1.550 2.046 ( 0.649 0.000 1.407) 1.550 2.109 ( -0.804 0.000 -1.160) 1.411 2.109 ( 0.804 0.000 1.160) 1.411 2.183 ( 0.273 0.000 -1.967) 1.986 2.183 ( -0.273 0.000 1.967) 1.986 2.203 ( -0.833 0.000 -0.301) 0.886 2.203 ( 0.833 0.000 0.301) 0.886 2.312 ( 0.529 0.000 -2.968) 3.015 2.312 ( -0.529 0.000 2.968) 3.015 2.319 ( 0.818 0.000 -1.632) 1.826 2.319 ( -0.818 0.000 1.632) 1.826 2.376 ( -0.864 0.000 -1.364) 1.615 2.376 ( 0.864 0.000 1.364) 1.615 2.551 ( 0.068 0.000 -0.900) 0.903 2.551 ( -0.068 0.000 0.900) 0.903 2.644 ( -0.232 0.000 -1.076) 1.101 2.644 ( 0.232 0.000 1.076) 1.101 2.657 ( 0.488 0.000 -2.050) 2.108 2.657 ( -0.488 0.000 2.050) 2.108 2.801 ( 1.463 0.000 -2.027) 2.500 2.801 ( -1.463 0.000 2.027) 2.500 2.858 ( 1.446 0.000 -0.972) 1.742 2.858 ( -1.446 0.000 0.972) 1.742 3.018 ( 0.142 0.000 -1.656) 1.662 3.018 ( -0.142 0.000 1.656) 1.662 3.123 ( 0.444 0.000 -0.270) 0.520 3.123 ( -0.444 0.000 0.270) 0.520 3.165 ( -0.442 0.000 0.003) 0.442 3.165 ( 0.442 0.000 -0.003) 0.442 3.203 ( 0.641 0.000 -1.883) 1.989 3.203 ( -0.641 0.000 1.883) 1.989 3.253 ( -0.295 0.000 -0.153) 0.332 3.253 ( 0.295 0.000 0.153) 0.332 3.315 ( -0.300 0.000 -2.166) 2.186 3.315 ( 0.300 0.000 2.166) 2.186 3.354 ( 1.314 0.000 -2.969) 3.247 3.354 ( -1.314 0.000 2.969) 3.247 3.424 ( 0.217 0.000 -1.717) 1.731 3.424 ( -0.217 0.000 1.717) 1.731 3.435 ( -0.334 0.000 0.096) 0.348 3.435 ( 0.334 0.000 -0.096) 0.348 3.492 ( -2.257 0.000 0.702) 2.364 3.492 ( 2.257 0.000 -0.702) 2.364 3.574 ( 0.657 0.000 -3.709) 3.766 3.574 ( -0.657 0.000 3.709) 3.766 3.608 ( 0.091 0.000 -1.031) 1.035 3.608 ( -0.091 0.000 1.031) 1.035 3.618 ( -0.026 0.000 -1.505) 1.506 3.618 ( 0.026 0.000 1.505) 1.506 3.663 ( 0.124 0.000 -1.566) 1.570 3.663 ( -0.124 0.000 1.566) 1.570 3.736 ( 0.672 0.000 -1.576) 1.713 3.736 ( -0.672 0.000 1.576) 1.713 3.796 ( -0.588 0.000 0.107) 0.598 3.796 ( 0.588 0.000 -0.107) 0.598 3.894 ( -0.011 0.000 -0.692) 0.692 3.894 ( 0.011 0.000 0.692) 0.692 3.968 ( 1.117 0.000 -0.779) 1.362 3.968 ( -1.117 0.000 0.779) 1.362 4.007 ( 0.278 0.000 -3.235) 3.247 4.007 ( -0.278 0.000 3.235) 3.247 4.060 ( 0.660 0.000 -1.056) 1.245 4.060 ( -0.660 0.000 1.056) 1.245 4.117 ( 0.353 0.000 -0.370) 0.511 4.117 ( -0.353 0.000 0.370) 0.511 4.138 ( -0.085 0.000 -0.878) 0.882 4.138 ( 0.085 0.000 0.878) 0.882 4.163 ( 0.414 0.000 -0.653) 0.773 4.163 ( -0.414 0.000 0.653) 0.773 4.228 ( 0.368 0.000 -2.788) 2.812 4.228 ( -0.368 0.000 2.788) 2.812 4.259 ( -0.493 0.000 -1.302) 1.392 4.259 ( 0.493 0.000 1.302) 1.392 4.287 ( -0.095 0.000 -0.648) 0.655 4.287 ( 0.095 0.000 0.648) 0.655 4.348 ( -0.502 0.000 -2.039) 2.100 4.348 ( 0.502 0.000 2.039) 2.100 4.405 ( -0.511 0.000 -1.172) 1.279 4.405 ( 0.511 0.000 1.172) 1.279 4.459 ( -0.922 0.000 -0.426) 1.016 4.459 ( 0.922 0.000 0.426) 1.016 4.502 ( 1.021 0.000 -1.729) 2.008 4.502 ( -1.021 0.000 1.729) 2.008 4.592 ( -0.553 0.000 -0.591) 0.810 4.592 ( 0.553 0.000 0.591) 0.810 4.599 ( 0.030 0.000 -1.736) 1.737 4.599 ( -0.030 0.000 1.736) 1.737 4.713 ( -1.130 0.000 -2.239) 2.508 4.713 ( 1.130 0.000 2.239) 2.508 4.777 ( -0.741 0.000 -0.101) 0.748 4.777 ( 0.741 0.000 0.101) 0.748 4.858 ( 1.141 0.000 -1.054) 1.554 4.858 ( -1.141 0.000 1.054) 1.554 4.924 ( 0.550 0.000 -1.320) 1.430 4.924 ( -0.550 0.000 1.320) 1.430 5.098 ( 0.281 0.000 -1.019) 1.057 5.098 ( -0.281 0.000 1.019) 1.057 5.179 ( -0.139 0.000 -0.774) 0.787 5.179 ( 0.139 0.000 0.774) 0.787 5.201 ( -0.573 0.000 -2.551) 2.614 5.201 ( 0.573 0.000 2.551) 2.614 5.410 ( 0.257 0.000 -0.482) 0.547 5.410 ( -0.257 0.000 0.482) 0.547 5.481 ( 3.270 0.000 -1.172) 3.473 5.481 ( -3.270 0.000 1.172) 3.473 5.565 ( -1.085 0.000 -0.639) 1.259 5.565 ( 1.085 0.000 0.639) 1.259 5.581 ( -1.400 0.000 -0.633) 1.536 5.581 ( 1.400 0.000 0.633) 1.536 5.654 ( -0.624 0.000 -0.068) 0.628 5.654 ( 0.624 0.000 0.068) 0.628 5.801 ( 0.291 0.000 -0.338) 0.446 5.801 ( -0.291 0.000 0.338) 0.446 5.890 ( -0.091 0.000 -0.268) 0.283 5.890 ( 0.091 0.000 0.268) 0.283 5.993 ( -2.190 0.000 -0.118) 2.193 5.993 ( 2.190 0.000 0.118) 2.193 6.376 ( -0.643 0.000 -1.014) 1.201 6.376 ( 0.643 0.000 1.014) 1.201 12.479 ( -0.878 0.000 0.078) 0.881 12.479 ( 0.878 0.000 -0.078) 0.881 13.027 ( -0.382 0.000 -6.015) 6.027 13.027 ( 0.382 0.000 6.015) 6.027 13.236 ( 3.991 0.000 -4.442) 5.972 13.236 ( -3.991 0.000 4.442) 5.972 13.808 ( 0.392 0.000 -0.661) 0.768 13.808 ( -0.392 0.000 0.661) 0.768 13.866 ( -0.089 0.000 -0.197) 0.216 13.866 ( 0.089 0.000 0.197) 0.216 14.434 ( 0.017 0.000 -0.410) 0.410 14.434 ( -0.017 0.000 0.410) 0.410 14.699 ( 0.208 0.000 -0.222) 0.305 14.699 ( -0.208 0.000 0.222) 0.305 15.816 ( 0.145 0.000 -0.733) 0.747 15.816 ( -0.145 0.000 0.733) 0.747 18.414 ( 0.859 0.000 -1.607) 1.822 18.414 ( -0.859 0.000 1.607) 1.822 18.766 ( -0.958 0.000 -4.377) 4.480 18.766 ( 0.958 0.000 4.377) 4.480 36.592 ( -0.133 0.000 0.009) 0.133 36.592 ( 0.133 0.000 -0.009) 0.133 36.798 ( 0.152 0.000 -0.316) 0.351 36.798 ( -0.152 0.000 0.316) 0.351 ======================= Grid point 41 (22/28) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 3.405 0.000 -8.494) 9.151 0.633 ( 5.045 0.000 -2.714) 5.728 0.685 ( -4.202 0.000 2.346) 4.813 0.755 ( -0.463 0.000 -1.641) 1.705 0.756 ( 0.677 0.000 1.362) 1.521 0.810 ( 1.672 0.000 4.312) 4.625 0.821 ( 0.632 0.000 -2.701) 2.774 0.920 ( 4.818 0.000 -6.362) 7.980 0.979 ( -4.775 0.000 4.446) 6.525 1.006 ( -2.555 0.000 0.247) 2.567 1.012 ( 0.712 0.000 -6.708) 6.746 1.051 ( -1.731 0.000 -0.541) 1.813 1.063 ( -0.802 0.000 -0.076) 0.806 1.120 ( 0.233 0.000 -1.206) 1.228 1.168 ( -0.408 0.000 -1.053) 1.129 1.181 ( -1.014 0.000 0.280) 1.052 1.197 ( 0.867 0.000 -1.353) 1.607 1.232 ( 0.381 0.000 0.687) 0.785 1.421 ( 0.718 0.000 0.221) 0.751 1.425 ( 0.901 0.000 -0.814) 1.214 1.483 ( -0.581 0.000 -3.000) 3.056 1.488 ( -1.040 0.000 -0.000) 1.040 1.504 ( 0.277 0.000 -2.166) 2.184 1.521 ( 0.013 0.000 -1.147) 1.147 1.556 ( -2.661 0.000 -1.419) 3.015 1.577 ( 0.082 0.000 -2.637) 2.638 1.665 ( -1.368 0.000 0.596) 1.492 1.672 ( -1.307 0.000 1.943) 2.342 1.681 ( -0.052 0.000 -2.289) 2.290 1.682 ( 1.234 0.000 0.461) 1.317 1.702 ( -0.506 0.000 -1.179) 1.283 1.709 ( -0.043 0.000 0.467) 0.469 1.718 ( 0.949 0.000 -1.375) 1.671 1.734 ( -0.126 0.000 -0.681) 0.692 1.754 ( -0.847 0.000 -2.054) 2.222 1.758 ( -0.768 0.000 0.215) 0.797 1.780 ( -0.102 0.000 -0.006) 0.102 1.791 ( -0.127 0.000 0.006) 0.127 1.806 ( -1.113 0.000 0.581) 1.255 1.849 ( -1.828 0.000 -1.559) 2.403 1.857 ( -0.235 0.000 0.300) 0.381 1.871 ( 0.351 0.000 1.968) 1.999 1.898 ( -0.626 0.000 -1.297) 1.440 1.924 ( -0.042 0.000 1.877) 1.877 1.951 ( 0.102 0.000 3.526) 3.527 1.961 ( 1.305 0.000 0.123) 1.311 2.010 ( -0.087 0.000 1.002) 1.006 2.037 ( 0.610 0.000 0.021) 0.611 2.044 ( 0.964 0.000 1.812) 2.052 2.081 ( 0.663 0.000 2.772) 2.850 2.101 ( 0.256 0.000 1.792) 1.811 2.138 ( 0.619 0.000 1.954) 2.050 2.171 ( 0.310 0.000 -1.130) 1.171 2.181 ( -0.371 0.000 -0.900) 0.974 2.219 ( -0.048 0.000 3.789) 3.789 2.233 ( 0.785 0.000 2.127) 2.267 2.287 ( 0.295 0.000 -2.473) 2.491 2.311 ( -1.694 0.000 0.390) 1.738 2.318 ( 0.731 0.000 -1.154) 1.366 2.326 ( -0.880 0.000 2.326) 2.487 2.370 ( 0.071 0.000 2.114) 2.115 2.401 ( 0.732 0.000 0.341) 0.808 2.531 ( -0.318 0.000 -1.604) 1.635 2.550 ( -0.423 0.000 0.776) 0.884 2.640 ( 0.669 0.000 -2.162) 2.263 2.646 ( 0.434 0.000 0.612) 0.750 2.674 ( -0.310 0.000 2.228) 2.249 2.684 ( 1.134 0.000 2.786) 3.008 2.798 ( -1.151 0.000 1.553) 1.933 2.803 ( 1.495 0.000 -2.531) 2.939 2.850 ( -1.393 0.000 2.053) 2.481 2.875 ( 1.421 0.000 -0.659) 1.566 3.010 ( 0.555 0.000 -0.618) 0.831 3.036 ( -0.123 0.000 2.042) 2.046 3.123 ( -0.347 0.000 0.967) 1.028 3.130 ( 0.082 0.000 0.493) 0.500 3.153 ( -0.554 0.000 -0.873) 1.034 3.168 ( 0.525 0.000 -1.004) 1.133 3.190 ( 0.613 0.000 -2.287) 2.367 3.206 ( -0.416 0.000 0.215) 0.468 3.253 ( -0.608 0.000 0.353) 0.703 3.257 ( 0.736 0.000 0.407) 0.840 3.301 ( 0.367 0.000 0.061) 0.372 3.328 ( -0.854 0.000 1.082) 1.378 3.349 ( 1.290 0.000 -2.047) 2.420 3.366 ( -1.188 0.000 2.992) 3.219 3.398 ( -0.143 0.000 -2.636) 2.640 3.420 ( -0.172 0.000 -0.803) 0.821 3.434 ( -0.476 0.000 -0.400) 0.622 3.450 ( -1.589 0.000 0.119) 1.594 3.458 ( -0.821 0.000 1.431) 1.650 3.508 ( 1.017 0.000 -1.505) 1.817 3.549 ( 0.853 0.000 -2.449) 2.594 3.593 ( -0.956 0.000 1.386) 1.684 3.598 ( -0.071 0.000 0.219) 0.231 3.603 ( 0.238 0.000 -1.390) 1.410 3.617 ( -0.125 0.000 0.773) 0.784 3.634 ( -0.167 0.000 1.330) 1.340 3.653 ( 0.225 0.000 -0.699) 0.734 3.670 ( -0.019 0.000 -0.185) 0.186 3.747 ( -0.299 0.000 1.673) 1.700 3.747 ( 0.880 0.000 1.271) 1.546 3.793 ( -0.199 0.000 0.335) 0.389 3.807 ( 0.676 0.000 -0.123) 0.687 3.882 ( -0.083 0.000 -1.273) 1.275 3.896 ( -0.294 0.000 0.116) 0.316 3.961 ( -0.866 0.000 1.089) 1.391 3.974 ( 0.499 0.000 -2.478) 2.527 3.981 ( 1.060 0.000 -1.858) 2.139 4.029 ( -0.430 0.000 2.066) 2.111 4.063 ( 0.462 0.000 -0.441) 0.638 4.063 ( -0.471 0.000 1.092) 1.190 4.114 ( 0.032 0.000 -0.371) 0.372 4.115 ( 0.163 0.000 -1.083) 1.095 4.136 ( 0.054 0.000 0.424) 0.428 4.152 ( -0.349 0.000 -1.217) 1.266 4.155 ( -0.664 0.000 0.293) 0.726 4.156 ( 0.343 0.000 1.260) 1.305 4.199 ( -0.181 0.000 -2.464) 2.470 4.234 ( -0.152 0.000 -2.114) 2.119 4.239 ( -0.808 0.000 1.373) 1.594 4.269 ( -0.232 0.000 -1.413) 1.432 4.281 ( 0.003 0.000 0.264) 0.264 4.300 ( 0.652 0.000 0.503) 0.824 4.333 ( 0.531 0.000 -0.049) 0.533 4.374 ( -0.807 0.000 2.758) 2.874 4.398 ( 0.343 0.000 -0.017) 0.343 4.425 ( 0.871 0.000 -0.316) 0.927 4.450 ( -0.949 0.000 2.175) 2.373 4.469 ( -0.140 0.000 0.052) 0.149 4.505 ( -0.643 0.000 1.065) 1.244 4.513 ( 1.751 0.000 -0.892) 1.965 4.579 ( -0.168 0.000 -1.531) 1.541 4.585 ( 0.083 0.000 0.451) 0.459 4.606 ( -0.110 0.000 0.695) 0.704 4.616 ( 0.384 0.000 0.675) 0.776 4.665 ( -1.548 0.000 -2.109) 2.616 4.748 ( 1.096 0.000 0.398) 1.166 4.770 ( -0.340 0.000 0.643) 0.728 4.787 ( -0.172 0.000 -0.314) 0.358 4.842 ( -0.665 0.000 -0.527) 0.848 4.864 ( 0.671 0.000 -0.545) 0.865 4.929 ( -0.287 0.000 0.872) 0.918 4.934 ( 0.565 0.000 1.686) 1.778 5.088 ( 0.571 0.000 -2.281) 2.352 5.094 ( -0.565 0.000 -0.512) 0.763 5.150 ( -1.102 0.000 -2.398) 2.639 5.164 ( -1.274 0.000 0.321) 1.313 5.195 ( -0.231 0.000 1.463) 1.481 5.229 ( -0.369 0.000 2.319) 2.348 5.417 ( -2.117 0.000 1.937) 2.869 5.427 ( 1.547 0.000 0.503) 1.627 5.443 ( 0.020 0.000 0.394) 0.394 5.484 ( -0.948 0.000 -3.033) 3.178 5.543 ( -1.452 0.000 -0.625) 1.580 5.548 ( -0.875 0.000 0.147) 0.887 5.594 ( 0.165 0.000 -0.272) 0.319 5.601 ( 1.588 0.000 1.509) 2.191 5.646 ( -0.119 0.000 0.069) 0.137 5.663 ( 0.351 0.000 0.104) 0.366 5.783 ( -0.914 0.000 -2.313) 2.487 5.796 ( -0.717 0.000 0.195) 0.743 5.912 ( 0.925 0.000 1.827) 2.048 5.915 ( 1.027 0.000 3.143) 3.307 5.962 ( -0.389 0.000 -0.564) 0.685 6.020 ( 1.400 0.000 -1.146) 1.810 6.346 ( -0.526 0.000 -2.618) 2.670 6.386 ( 0.434 0.000 -0.987) 1.079 12.480 ( -0.021 0.000 1.732) 1.732 12.506 ( 1.317 0.000 1.601) 2.073 12.960 ( -1.145 0.000 -4.980) 5.109 13.092 ( -4.143 0.000 7.346) 8.434 13.151 ( -3.536 0.000 -3.782) 5.177 13.213 ( 2.222 0.000 -7.693) 8.007 13.796 ( -0.726 0.000 -0.841) 1.111 13.799 ( -1.422 0.000 0.845) 1.654 13.863 ( 0.101 0.000 -0.319) 0.335 13.869 ( 0.091 0.000 0.020) 0.093 14.427 ( -0.110 0.000 -0.644) 0.653 14.431 ( -0.339 0.000 -0.406) 0.529 14.701 ( -0.093 0.000 0.627) 0.634 14.703 ( 0.248 0.000 0.113) 0.273 15.814 ( 0.428 0.000 -0.663) 0.789 15.823 ( -0.032 0.000 0.632) 0.633 18.417 ( 1.359 0.000 -1.521) 2.039 18.421 ( -0.424 0.000 1.666) 1.719 18.736 ( 1.279 0.000 -1.979) 2.356 18.846 ( -0.277 0.000 7.689) 7.694 36.589 ( -0.067 0.000 -0.110) 0.129 36.593 ( 0.105 0.000 -0.212) 0.237 36.798 ( 0.189 0.000 -0.121) 0.224 36.800 ( -0.141 0.000 0.509) 0.528 ======================= Grid point 42 (23/28) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 4.146 0.000 -12.059) 12.752 0.634 ( -4.333 0.000 -9.156) 10.130 0.660 ( -5.037 0.000 6.423) 8.162 0.699 ( 5.236 0.000 -6.994) 8.737 0.713 ( 0.612 0.000 -6.848) 6.876 0.791 ( 0.404 0.000 -8.600) 8.609 0.857 ( 1.144 0.000 3.603) 3.780 0.885 ( 0.410 0.000 2.293) 2.330 0.950 ( -2.321 0.000 1.194) 2.610 0.953 ( -3.165 0.000 3.029) 4.381 1.033 ( 0.679 0.000 -1.154) 1.339 1.055 ( 0.853 0.000 0.746) 1.133 1.087 ( 1.391 0.000 4.202) 4.426 1.130 ( 1.109 0.000 -0.363) 1.167 1.162 ( -1.083 0.000 0.673) 1.275 1.178 ( 0.974 0.000 1.514) 1.800 1.198 ( 0.309 0.000 -0.729) 0.792 1.240 ( 0.067 0.000 -0.413) 0.418 1.430 ( -0.483 0.000 -0.126) 0.499 1.433 ( 0.973 0.000 -0.802) 1.261 1.445 ( -0.078 0.000 -2.669) 2.670 1.474 ( -0.357 0.000 0.460) 0.582 1.486 ( 0.024 0.000 -1.596) 1.597 1.495 ( -1.222 0.000 -1.411) 1.867 1.514 ( -0.280 0.000 -1.383) 1.411 1.554 ( -0.091 0.000 -2.191) 2.193 1.639 ( -0.601 0.000 -1.503) 1.618 1.652 ( -1.425 0.000 1.055) 1.773 1.680 ( -0.813 0.000 1.697) 1.882 1.695 ( -0.261 0.000 0.081) 0.273 1.702 ( 0.632 0.000 -0.152) 0.650 1.708 ( -0.362 0.000 -0.005) 0.362 1.718 ( 0.695 0.000 -0.987) 1.207 1.719 ( -0.162 0.000 -0.956) 0.970 1.741 ( 1.384 0.000 -0.845) 1.621 1.744 ( -1.115 0.000 0.297) 1.154 1.754 ( -1.726 0.000 -0.140) 1.732 1.783 ( -0.357 0.000 -0.446) 0.572 1.798 ( -1.915 0.000 -0.954) 2.139 1.807 ( -0.118 0.000 0.949) 0.956 1.852 ( -1.172 0.000 -3.124) 3.336 1.869 ( -0.035 0.000 1.591) 1.591 1.870 ( -0.732 0.000 -1.584) 1.745 1.908 ( -0.882 0.000 -0.691) 1.121 1.987 ( 1.465 0.000 0.036) 1.465 1.992 ( -0.266 0.000 2.960) 2.972 2.028 ( 0.495 0.000 1.901) 1.965 2.066 ( 1.227 0.000 1.119) 1.661 2.067 ( 0.433 0.000 0.672) 0.800 2.101 ( -0.954 0.000 0.433) 1.047 2.140 ( 0.738 0.000 1.962) 2.096 2.163 ( 0.444 0.000 0.341) 0.560 2.166 ( 0.131 0.000 -0.302) 0.329 2.171 ( 0.497 0.000 -0.114) 0.510 2.256 ( 0.349 0.000 0.043) 0.352 2.259 ( 0.355 0.000 2.207) 2.235 2.278 ( 0.275 0.000 0.076) 0.285 2.285 ( -1.454 0.000 0.461) 1.526 2.325 ( 0.943 0.000 0.120) 0.951 2.340 ( -0.726 0.000 2.407) 2.514 2.393 ( -0.724 0.000 2.162) 2.280 2.403 ( 0.456 0.000 -1.730) 1.789 2.528 ( 0.675 0.000 0.908) 1.131 2.561 ( -0.388 0.000 1.873) 1.913 2.636 ( 1.074 0.000 -1.234) 1.636 2.658 ( -0.751 0.000 1.596) 1.764 2.694 ( 0.295 0.000 1.955) 1.977 2.729 ( 0.841 0.000 2.193) 2.349 2.790 ( 0.953 0.000 -4.035) 4.146 2.792 ( -1.162 0.000 0.713) 1.364 2.856 ( -1.208 0.000 3.146) 3.370 2.885 ( 1.189 0.000 -2.027) 2.350 3.027 ( 1.147 0.000 0.936) 1.481 3.058 ( -0.042 0.000 2.302) 2.303 3.120 ( -1.377 0.000 0.306) 1.411 3.129 ( -0.394 0.000 -0.316) 0.505 3.137 ( 0.341 0.000 -0.602) 0.692 3.161 ( 0.206 0.000 -1.526) 1.540 3.181 ( 0.732 0.000 -1.338) 1.526 3.194 ( -0.309 0.000 -0.747) 0.808 3.264 ( -0.282 0.000 2.910) 2.923 3.282 ( 1.487 0.000 0.329) 1.523 3.308 ( 0.208 0.000 -0.039) 0.211 3.316 ( -0.965 0.000 -0.235) 0.993 3.356 ( 0.907 0.000 -0.449) 1.012 3.361 ( -0.210 0.000 -1.810) 1.823 3.388 ( -0.184 0.000 1.888) 1.897 3.397 ( -2.136 0.000 -1.185) 2.443 3.401 ( -1.045 0.000 -2.362) 2.582 3.414 ( -0.162 0.000 -0.837) 0.853 3.475 ( 0.143 0.000 1.382) 1.389 3.509 ( 0.186 0.000 -0.488) 0.522 3.544 ( 0.931 0.000 -1.585) 1.838 3.576 ( -0.419 0.000 -1.354) 1.417 3.601 ( 0.873 0.000 -0.730) 1.138 3.607 ( -1.225 0.000 2.595) 2.870 3.622 ( 0.231 0.000 0.009) 0.231 3.636 ( -0.449 0.000 0.127) 0.467 3.654 ( -0.235 0.000 0.668) 0.708 3.666 ( 0.157 0.000 -0.798) 0.813 3.758 ( 0.527 0.000 -0.042) 0.529 3.772 ( -0.515 0.000 1.294) 1.392 3.799 ( 0.545 0.000 1.117) 1.242 3.816 ( 0.110 0.000 0.691) 0.700 3.872 ( 0.746 0.000 -1.511) 1.685 3.887 ( -0.929 0.000 0.156) 0.942 3.959 ( -0.684 0.000 0.853) 1.093 3.963 ( 0.689 0.000 -0.837) 1.084 3.983 ( 1.137 0.000 -1.328) 1.749 4.036 ( -0.783 0.000 0.648) 1.016 4.061 ( -0.129 0.000 -0.273) 0.302 4.064 ( -0.270 0.000 0.266) 0.379 4.100 ( 0.390 0.000 -1.658) 1.703 4.111 ( 0.349 0.000 -0.773) 0.848 4.131 ( -0.440 0.000 -0.862) 0.968 4.142 ( -1.189 0.000 0.425) 1.263 4.149 ( 0.197 0.000 1.283) 1.298 4.177 ( 0.349 0.000 0.266) 0.439 4.183 ( 0.157 0.000 0.134) 0.207 4.214 ( 0.606 0.000 -1.998) 2.088 4.229 ( -0.513 0.000 -1.571) 1.653 4.240 ( -1.311 0.000 -0.101) 1.315 4.287 ( 0.305 0.000 0.349) 0.463 4.311 ( 0.122 0.000 -0.235) 0.265 4.352 ( 1.097 0.000 0.304) 1.138 4.380 ( -1.417 0.000 2.418) 2.802 4.411 ( 0.639 0.000 0.840) 1.055 4.437 ( 0.516 0.000 0.653) 0.832 4.451 ( -0.844 0.000 0.276) 0.888 4.465 ( -0.054 0.000 -0.202) 0.209 4.501 ( -0.331 0.000 0.136) 0.358 4.521 ( 0.968 0.000 -2.293) 2.489 4.568 ( -0.522 0.000 0.238) 0.573 4.586 ( -1.390 0.000 -0.903) 1.657 4.608 ( -0.121 0.000 0.994) 1.001 4.625 ( 1.438 0.000 1.874) 2.362 4.648 ( -0.030 0.000 0.213) 0.216 4.743 ( -1.405 0.000 -0.939) 1.690 4.759 ( -1.502 0.000 -0.420) 1.560 4.775 ( 0.605 0.000 -1.214) 1.356 4.839 ( 0.408 0.000 -0.271) 0.490 4.852 ( 0.087 0.000 -2.808) 2.810 4.939 ( 0.753 0.000 0.618) 0.975 4.964 ( -0.433 0.000 2.707) 2.742 5.077 ( -0.110 0.000 -0.764) 0.772 5.078 ( 1.285 0.000 -1.635) 2.080 5.127 ( 0.177 0.000 -0.967) 0.983 5.144 ( -1.969 0.000 1.286) 2.352 5.209 ( -0.043 0.000 1.604) 1.605 5.237 ( -0.413 0.000 0.376) 0.559 5.395 ( -2.379 0.000 2.594) 3.520 5.420 ( -0.598 0.000 -3.712) 3.760 5.466 ( 1.491 0.000 0.887) 1.735 5.475 ( 1.688 0.000 0.517) 1.766 5.524 ( -0.868 0.000 0.618) 1.065 5.536 ( -0.314 0.000 -0.540) 0.625 5.593 ( 0.002 0.000 0.311) 0.311 5.633 ( 0.118 0.000 0.087) 0.147 5.652 ( 0.727 0.000 0.674) 0.992 5.668 ( 0.117 0.000 0.144) 0.186 5.743 ( 0.289 0.000 -2.884) 2.899 5.777 ( -1.655 0.000 0.015) 1.655 5.953 ( 1.421 0.000 1.845) 2.329 5.956 ( 0.680 0.000 1.527) 1.671 5.980 ( -0.056 0.000 3.226) 3.226 6.015 ( 0.003 0.000 -1.831) 1.831 6.318 ( 0.680 0.000 -2.032) 2.143 6.369 ( -0.359 0.000 -2.322) 2.349 12.514 ( 1.008 0.000 2.756) 2.935 12.547 ( 0.846 0.000 1.946) 2.122 12.880 ( -1.657 0.000 -4.761) 5.041 12.942 ( -5.498 0.000 -6.721) 8.683 13.179 ( -1.282 0.000 6.035) 6.170 13.187 ( 3.589 0.000 -5.901) 6.907 13.776 ( -0.254 0.000 -1.013) 1.045 13.783 ( -1.455 0.000 0.812) 1.666 13.863 ( 0.214 0.000 -0.216) 0.305 13.868 ( -0.045 0.000 -0.141) 0.148 14.419 ( -0.151 0.000 -0.337) 0.369 14.420 ( -0.013 0.000 -0.846) 0.846 14.708 ( 0.041 0.000 0.601) 0.602 14.709 ( 0.289 0.000 0.132) 0.318 15.817 ( 0.655 0.000 -0.470) 0.807 15.827 ( -0.266 0.000 0.495) 0.562 18.426 ( 1.507 0.000 -1.453) 2.093 18.431 ( -0.542 0.000 1.580) 1.671 18.760 ( 3.362 0.000 -1.152) 3.553 18.874 ( -4.992 0.000 5.518) 7.441 36.588 ( -0.004 0.000 -0.045) 0.045 36.591 ( 0.019 0.000 -0.279) 0.279 36.801 ( 0.245 0.000 -0.125) 0.275 36.802 ( -0.184 0.000 0.483) 0.516 ======================= Grid point 43 (24/28) ======================= q-point: (-0.50 0.00 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( -7.344 0.000 2.120) 7.644 0.451 ( 7.344 0.000 -2.120) 7.644 0.665 ( 3.471 0.000 -7.775) 8.515 0.665 ( -3.471 0.000 7.775) 8.515 0.745 ( 4.445 0.000 -3.092) 5.415 0.745 ( -4.445 0.000 3.092) 5.415 0.893 ( -0.063 0.000 -1.531) 1.533 0.893 ( 0.063 0.000 1.531) 1.533 0.937 ( 0.386 0.000 -0.798) 0.886 0.937 ( -0.386 0.000 0.798) 0.886 1.054 ( -1.058 0.000 -0.792) 1.322 1.054 ( 1.058 0.000 0.792) 1.322 1.131 ( 0.050 0.000 -1.978) 1.979 1.131 ( -0.050 0.000 1.978) 1.979 1.175 ( -0.367 0.000 -1.968) 2.002 1.175 ( 0.367 0.000 1.968) 2.002 1.221 ( -0.916 0.000 -1.673) 1.907 1.221 ( 0.916 0.000 1.673) 1.907 1.421 ( 0.769 0.000 -1.649) 1.819 1.421 ( -0.769 0.000 1.649) 1.819 1.455 ( -1.287 0.000 -0.652) 1.443 1.455 ( 1.287 0.000 0.652) 1.443 1.478 ( 0.107 0.000 -0.057) 0.121 1.478 ( -0.107 0.000 0.057) 0.121 1.526 ( -0.813 0.000 -1.630) 1.821 1.526 ( 0.813 0.000 1.630) 1.821 1.636 ( 1.108 0.000 -0.415) 1.183 1.636 ( -1.108 0.000 0.415) 1.183 1.686 ( 0.003 0.000 -0.798) 0.798 1.686 ( -0.003 0.000 0.798) 0.798 1.707 ( 0.040 0.000 -0.142) 0.148 1.707 ( -0.040 0.000 0.142) 0.148 1.717 ( 0.594 0.000 -0.241) 0.641 1.717 ( -0.594 0.000 0.241) 0.641 1.732 ( 0.462 0.000 -0.390) 0.604 1.732 ( -0.462 0.000 0.390) 0.604 1.766 ( -0.813 0.000 -0.853) 1.178 1.766 ( 0.813 0.000 0.853) 1.178 1.796 ( -0.919 0.000 -1.526) 1.782 1.796 ( 0.919 0.000 1.526) 1.782 1.833 ( -0.851 0.000 -1.390) 1.630 1.833 ( 0.851 0.000 1.390) 1.630 1.889 ( -0.314 0.000 -1.444) 1.477 1.889 ( 0.314 0.000 1.444) 1.477 2.004 ( 1.045 0.000 -1.245) 1.626 2.004 ( -1.045 0.000 1.245) 1.626 2.061 ( -0.693 0.000 -1.993) 2.110 2.061 ( 0.693 0.000 1.993) 2.110 2.085 ( 0.526 0.000 -0.213) 0.567 2.085 ( -0.526 0.000 0.213) 0.567 2.158 ( 0.087 0.000 -1.074) 1.078 2.158 ( -0.087 0.000 1.074) 1.078 2.175 ( 0.271 0.000 -0.768) 0.814 2.175 ( -0.271 0.000 0.768) 0.814 2.262 ( 0.820 0.000 -0.440) 0.931 2.262 ( -0.820 0.000 0.440) 0.931 2.283 ( 0.074 0.000 -0.300) 0.309 2.283 ( -0.074 0.000 0.300) 0.309 2.343 ( -0.709 0.000 0.142) 0.723 2.343 ( 0.709 0.000 -0.142) 0.723 2.393 ( 0.944 0.000 -1.642) 1.894 2.393 ( -0.944 0.000 1.642) 1.894 2.557 ( -0.909 0.000 -0.823) 1.226 2.557 ( 0.909 0.000 0.823) 1.226 2.649 ( 1.536 0.000 -0.814) 1.738 2.649 ( -1.536 0.000 0.814) 1.738 2.733 ( -1.080 0.000 -2.239) 2.486 2.733 ( 1.080 0.000 2.239) 2.486 2.775 ( 1.696 0.000 -1.277) 2.123 2.775 ( -1.696 0.000 1.277) 2.123 2.873 ( 1.014 0.000 -3.391) 3.540 2.873 ( -1.014 0.000 3.391) 3.540 3.060 ( -1.195 0.000 -0.678) 1.374 3.060 ( 1.195 0.000 0.678) 1.374 3.114 ( 0.187 0.000 -1.767) 1.777 3.114 ( -0.187 0.000 1.767) 1.777 3.145 ( -0.448 0.000 -0.677) 0.812 3.145 ( 0.448 0.000 0.677) 0.812 3.185 ( -0.463 0.000 0.134) 0.482 3.185 ( 0.463 0.000 -0.134) 0.482 3.293 ( -0.153 0.000 -2.260) 2.265 3.293 ( 0.153 0.000 2.260) 2.265 3.307 ( 0.808 0.000 -0.275) 0.854 3.307 ( -0.808 0.000 0.275) 0.854 3.354 ( -1.105 0.000 -0.132) 1.113 3.354 ( 1.105 0.000 0.132) 1.113 3.369 ( -0.540 0.000 -0.919) 1.066 3.369 ( 0.540 0.000 0.919) 1.066 3.405 ( 0.286 0.000 -1.669) 1.694 3.405 ( -0.286 0.000 1.669) 1.694 3.494 ( -0.481 0.000 -1.340) 1.424 3.494 ( 0.481 0.000 1.340) 1.424 3.555 ( -0.929 0.000 -0.316) 0.981 3.555 ( 0.929 0.000 0.316) 0.981 3.609 ( 1.316 0.000 -1.736) 2.178 3.609 ( -1.316 0.000 1.736) 2.178 3.627 ( -0.360 0.000 -0.218) 0.421 3.627 ( 0.360 0.000 0.218) 0.421 3.659 ( 0.274 0.000 -1.104) 1.137 3.659 ( -0.274 0.000 1.104) 1.137 3.766 ( 1.134 0.000 -0.976) 1.496 3.766 ( -1.134 0.000 0.976) 1.496 3.820 ( -0.520 0.000 -0.013) 0.521 3.820 ( 0.520 0.000 0.013) 0.521 3.873 ( 1.095 0.000 -0.996) 1.480 3.873 ( -1.095 0.000 0.996) 1.480 3.961 ( 0.228 0.000 -1.052) 1.076 3.961 ( -0.228 0.000 1.052) 1.076 4.008 ( -1.600 0.000 -1.175) 1.985 4.008 ( 1.600 0.000 1.175) 1.985 4.061 ( 0.186 0.000 -0.575) 0.605 4.061 ( -0.186 0.000 0.575) 0.605 4.103 ( -0.653 0.000 -0.106) 0.662 4.103 ( 0.653 0.000 0.106) 0.662 4.127 ( 0.901 0.000 -0.536) 1.049 4.127 ( -0.901 0.000 0.536) 1.049 4.167 ( -0.298 0.000 -1.105) 1.145 4.167 ( 0.298 0.000 1.105) 1.145 4.203 ( -0.417 0.000 -1.555) 1.610 4.203 ( 0.417 0.000 1.555) 1.610 4.219 ( 1.510 0.000 -0.660) 1.648 4.219 ( -1.510 0.000 0.660) 1.648 4.300 ( -0.551 0.000 -0.625) 0.833 4.300 ( 0.551 0.000 0.625) 0.833 4.372 ( 1.380 0.000 -0.576) 1.496 4.372 ( -1.380 0.000 0.576) 1.496 4.432 ( -0.714 0.000 -0.891) 1.142 4.432 ( 0.714 0.000 0.891) 1.142 4.457 ( -0.429 0.000 -1.010) 1.098 4.457 ( 0.429 0.000 1.010) 1.098 4.505 ( 0.087 0.000 -1.512) 1.514 4.505 ( -0.087 0.000 1.512) 1.514 4.564 ( 0.153 0.000 -0.733) 0.749 4.564 ( -0.153 0.000 0.733) 0.749 4.631 ( -0.719 0.000 -1.748) 1.890 4.631 ( 0.719 0.000 1.748) 1.890 4.687 ( -2.170 0.000 -3.048) 3.741 4.687 ( 2.170 0.000 3.048) 3.741 4.757 ( 0.548 0.000 -2.894) 2.946 4.757 ( -0.548 0.000 2.894) 2.946 4.840 ( 0.351 0.000 -0.481) 0.596 4.840 ( -0.351 0.000 0.481) 0.596 4.962 ( -1.410 0.000 0.307) 1.443 4.962 ( 1.410 0.000 -0.307) 1.443 5.080 ( -0.100 0.000 -0.518) 0.527 5.080 ( 0.100 0.000 0.518) 0.527 5.129 ( 1.339 0.000 -1.206) 1.802 5.129 ( -1.339 0.000 1.206) 1.802 5.226 ( -0.230 0.000 -1.160) 1.182 5.226 ( 0.230 0.000 1.160) 1.182 5.393 ( 1.352 0.000 -2.983) 3.275 5.393 ( -1.352 0.000 2.983) 3.275 5.489 ( -0.353 0.000 -0.123) 0.374 5.489 ( 0.353 0.000 0.123) 0.374 5.526 ( 0.656 0.000 -1.825) 1.939 5.526 ( -0.656 0.000 1.825) 1.939 5.611 ( -0.701 0.000 -1.837) 1.966 5.611 ( 0.701 0.000 1.837) 1.966 5.669 ( -0.143 0.000 -0.341) 0.370 5.669 ( 0.143 0.000 0.341) 0.370 5.747 ( 2.025 0.000 -0.758) 2.162 5.747 ( -2.025 0.000 0.758) 2.162 5.984 ( 0.645 0.000 -1.880) 1.987 5.984 ( -0.645 0.000 1.880) 1.987 5.991 ( -0.057 0.000 -0.417) 0.421 5.991 ( 0.057 0.000 0.417) 0.421 6.333 ( -1.244 0.000 -1.269) 1.776 6.333 ( 1.244 0.000 1.269) 1.776 12.556 ( -0.767 0.000 -1.051) 1.301 12.556 ( 0.767 0.000 1.051) 1.301 12.844 ( -0.896 0.000 -1.025) 1.362 12.844 ( 0.896 0.000 1.025) 1.362 13.195 ( 3.574 0.000 -5.136) 6.257 13.195 ( -3.574 0.000 5.136) 6.257 13.771 ( 0.823 0.000 -0.796) 1.145 13.771 ( -0.823 0.000 0.796) 1.145 13.865 ( -0.177 0.000 -0.040) 0.181 13.865 ( 0.177 0.000 0.040) 0.181 14.416 ( 0.226 0.000 -0.329) 0.399 14.416 ( -0.226 0.000 0.329) 0.399 14.712 ( 0.081 0.000 -0.198) 0.214 14.712 ( -0.081 0.000 0.198) 0.214 15.824 ( 0.594 0.000 -0.392) 0.712 15.824 ( -0.594 0.000 0.392) 0.712 18.434 ( 1.118 0.000 -1.446) 1.828 18.434 ( -1.118 0.000 1.446) 1.828 18.819 ( 5.201 0.000 -1.889) 5.534 18.819 ( -5.201 0.000 1.889) 5.534 36.589 ( -0.023 0.000 -0.144) 0.145 36.589 ( 0.023 0.000 0.144) 0.145 36.803 ( 0.245 0.000 -0.289) 0.379 36.803 ( -0.245 0.000 0.289) 0.379 ======================= Grid point 47 (25/28) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( -0.331 2.691 -5.955) 6.543 0.574 ( 0.331 2.691 5.955) 6.543 0.681 ( 1.665 -5.463 -8.161) 9.961 0.681 ( -1.665 -5.463 8.161) 9.961 0.803 ( -0.389 2.192 -3.941) 4.526 0.803 ( 0.389 2.192 3.941) 4.526 0.860 ( -0.250 2.490 -0.606) 2.575 0.860 ( 0.250 2.490 0.606) 2.575 0.971 ( -1.070 -1.225 -2.097) 2.654 0.971 ( 1.070 -1.225 2.097) 2.654 1.053 ( -0.699 -1.950 -1.227) 2.408 1.053 ( 0.699 -1.950 1.227) 2.408 1.157 ( 1.197 2.034 -2.677) 3.569 1.157 ( -1.197 2.034 2.677) 3.569 1.185 ( 0.052 -0.090 -1.499) 1.502 1.185 ( -0.052 -0.090 1.499) 1.502 1.222 ( 0.550 0.600 -1.829) 2.002 1.222 ( -0.550 0.600 1.829) 2.002 1.437 ( -0.377 1.266 -0.087) 1.324 1.437 ( 0.377 1.266 0.087) 1.324 1.502 ( 0.565 0.442 -1.079) 1.296 1.502 ( -0.565 0.442 1.079) 1.296 1.516 ( 0.081 -0.594 -1.615) 1.723 1.516 ( -0.081 -0.594 1.615) 1.723 1.591 ( -0.928 -1.534 -0.557) 1.877 1.591 ( 0.928 -1.534 0.557) 1.877 1.656 ( -0.026 0.326 -1.988) 2.014 1.656 ( 0.026 0.326 1.988) 2.014 1.678 ( -0.166 -0.745 -1.561) 1.737 1.678 ( 0.166 -0.745 1.561) 1.737 1.691 ( 0.869 -1.327 -1.777) 2.381 1.691 ( -0.869 -1.327 1.777) 2.381 1.733 ( -0.207 -0.127 -1.725) 1.742 1.733 ( 0.207 -0.127 1.725) 1.742 1.752 ( -0.036 0.262 -1.081) 1.113 1.752 ( 0.036 0.262 1.081) 1.113 1.800 ( 1.039 0.519 -0.694) 1.353 1.800 ( -1.039 0.519 0.694) 1.353 1.836 ( -0.375 -0.044 -0.042) 0.380 1.836 ( 0.375 -0.044 0.042) 0.380 1.880 ( -0.568 1.062 -0.342) 1.252 1.880 ( 0.568 1.062 0.342) 1.252 1.901 ( 0.544 0.129 -1.271) 1.389 1.901 ( -0.544 0.129 1.271) 1.389 1.918 ( -0.425 -1.281 -1.465) 1.992 1.918 ( 0.425 -1.281 1.465) 1.992 2.021 ( -0.372 0.334 -0.330) 0.599 2.021 ( 0.372 0.334 0.330) 0.599 2.078 ( 0.111 2.162 -0.580) 2.241 2.078 ( -0.111 2.162 0.580) 2.241 2.111 ( -0.534 0.336 -2.232) 2.320 2.111 ( 0.534 0.336 2.232) 2.320 2.148 ( -0.988 -2.521 -0.873) 2.845 2.148 ( 0.988 -2.521 0.873) 2.845 2.214 ( 0.471 0.633 -1.651) 1.830 2.214 ( -0.471 0.633 1.651) 1.830 2.301 ( 0.332 -1.147 -0.889) 1.489 2.301 ( -0.332 -1.147 0.889) 1.489 2.327 ( 0.082 1.106 -1.843) 2.151 2.327 ( -0.082 1.106 1.843) 2.151 2.365 ( -0.587 -0.791 -0.999) 1.403 2.365 ( 0.587 -0.791 0.999) 1.403 2.586 ( 0.388 2.221 -1.430) 2.670 2.586 ( -0.388 2.221 1.430) 2.670 2.645 ( 0.663 0.303 -2.165) 2.285 2.645 ( -0.663 0.303 2.165) 2.285 2.654 ( -0.737 0.562 -0.763) 1.200 2.654 ( 0.737 0.562 0.763) 1.200 2.741 ( 1.817 -4.329 -2.057) 5.126 2.741 ( -1.817 -4.329 2.057) 5.126 2.888 ( 0.681 1.479 -1.069) 1.947 2.888 ( -0.681 1.479 1.069) 1.947 3.019 ( 0.045 -0.117 -0.582) 0.595 3.019 ( -0.045 -0.117 0.582) 0.595 3.128 ( 0.235 0.734 -0.671) 1.022 3.128 ( -0.235 0.734 0.671) 1.022 3.151 ( -0.127 -1.152 -0.407) 1.229 3.151 ( 0.127 -1.152 0.407) 1.229 3.205 ( 0.291 0.129 -1.012) 1.060 3.205 ( -0.291 0.129 1.012) 1.060 3.254 ( -0.195 0.147 -0.038) 0.248 3.254 ( 0.195 0.147 0.038) 0.248 3.302 ( -0.316 -0.744 -1.059) 1.332 3.302 ( 0.316 -0.744 1.059) 1.332 3.371 ( 1.193 1.436 -2.734) 3.310 3.371 ( -1.193 1.436 2.734) 3.310 3.417 ( 0.578 -1.125 -2.238) 2.571 3.417 ( -0.578 -1.125 2.238) 2.571 3.443 ( -0.292 0.162 -0.475) 0.581 3.443 ( 0.292 0.162 0.475) 0.581 3.493 ( -0.369 1.100 -0.676) 1.343 3.493 ( 0.369 1.100 0.676) 1.343 3.568 ( 0.131 -1.070 -1.414) 1.778 3.568 ( -0.131 -1.070 1.414) 1.778 3.575 ( 0.242 -1.267 -1.230) 1.782 3.575 ( -0.242 -1.267 1.230) 1.782 3.632 ( -0.114 0.631 -0.805) 1.029 3.632 ( 0.114 0.631 0.805) 1.029 3.704 ( 0.476 1.676 -1.569) 2.345 3.704 ( -0.476 1.676 1.569) 2.345 3.734 ( 0.131 1.076 -1.089) 1.537 3.734 ( -0.131 1.076 1.089) 1.537 3.781 ( -0.427 -1.831 -0.563) 1.963 3.781 ( 0.427 -1.831 0.563) 1.963 3.908 ( -0.253 1.158 -0.719) 1.387 3.908 ( 0.253 1.158 0.719) 1.387 3.969 ( 0.672 0.277 -1.233) 1.432 3.969 ( -0.672 0.277 1.233) 1.432 4.004 ( 0.060 -1.265 -1.890) 2.275 4.004 ( -0.060 -1.265 1.890) 2.275 4.064 ( 0.449 0.961 -0.364) 1.122 4.064 ( -0.449 0.961 0.364) 1.122 4.115 ( -0.055 0.029 -0.121) 0.136 4.115 ( 0.055 0.029 0.121) 0.136 4.127 ( 0.151 -0.522 -0.296) 0.619 4.127 ( -0.151 -0.522 0.296) 0.619 4.183 ( -0.111 1.109 -1.276) 1.694 4.183 ( 0.111 1.109 1.276) 1.694 4.210 ( 0.019 -1.044 -1.788) 2.071 4.210 ( -0.019 -1.044 1.788) 2.071 4.252 ( -0.419 -0.647 -0.711) 1.049 4.252 ( 0.419 -0.647 0.711) 1.049 4.301 ( -0.021 0.624 -0.492) 0.795 4.301 ( 0.021 0.624 0.492) 0.795 4.361 ( 0.037 1.244 -1.390) 1.866 4.361 ( -0.037 1.244 1.390) 1.866 4.400 ( -0.438 -0.633 -1.279) 1.493 4.400 ( 0.438 -0.633 1.279) 1.493 4.465 ( -0.443 0.816 -1.901) 2.116 4.465 ( 0.443 0.816 1.901) 2.116 4.489 ( 0.491 -1.100 -1.966) 2.306 4.489 ( -0.491 -1.100 1.966) 2.306 4.608 ( -0.572 1.117 -0.472) 1.341 4.608 ( 0.572 1.117 0.472) 1.341 4.620 ( 0.311 1.886 -1.722) 2.573 4.620 ( -0.311 1.886 1.722) 2.573 4.681 ( -0.206 -2.857 -1.906) 3.441 4.681 ( 0.206 -2.857 1.906) 3.441 4.766 ( -0.526 -0.582 -0.195) 0.808 4.766 ( 0.526 -0.582 0.195) 0.808 4.859 ( 0.980 0.138 -0.465) 1.094 4.859 ( -0.980 0.138 0.465) 1.094 4.893 ( -0.033 -1.710 -1.279) 2.136 4.893 ( 0.033 -1.710 1.279) 2.136 5.102 ( 0.103 0.276 -0.600) 0.669 5.102 ( -0.103 0.276 0.600) 0.669 5.177 ( 0.049 -0.150 -0.370) 0.402 5.177 ( -0.049 -0.150 0.370) 0.402 5.233 ( -0.497 1.699 -0.780) 1.935 5.233 ( 0.497 1.699 0.780) 1.935 5.413 ( 0.173 0.187 -0.300) 0.393 5.413 ( -0.173 0.187 0.300) 0.393 5.486 ( -0.673 0.400 -0.237) 0.818 5.486 ( 0.673 0.400 0.237) 0.818 5.546 ( -0.968 -0.982 -0.377) 1.429 5.546 ( 0.968 -0.982 0.377) 1.429 5.607 ( -1.143 1.529 -0.553) 1.987 5.607 ( 1.143 1.529 0.553) 1.987 5.645 ( -1.115 -0.781 -0.310) 1.396 5.645 ( 1.115 -0.781 0.310) 1.396 5.794 ( 0.458 -0.442 -0.558) 0.846 5.794 ( -0.458 -0.442 0.558) 0.846 5.889 ( -0.024 -0.064 -0.134) 0.151 5.889 ( 0.024 -0.064 0.134) 0.151 5.990 ( -1.031 -0.155 -0.102) 1.047 5.990 ( 1.031 -0.155 0.102) 1.047 6.380 ( -0.302 0.213 -0.563) 0.673 6.380 ( 0.302 0.213 0.563) 0.673 12.479 ( -0.330 0.045 -0.033) 0.334 12.479 ( 0.330 0.045 0.033) 0.334 12.986 ( -0.328 -2.144 -2.623) 3.404 12.986 ( 0.328 -2.144 2.623) 3.404 13.262 ( 1.160 1.261 -1.999) 2.633 13.262 ( -1.160 1.261 1.999) 2.633 13.803 ( 0.195 -0.289 -0.537) 0.640 13.803 ( -0.195 -0.289 0.537) 0.640 13.865 ( -0.028 0.002 -0.107) 0.111 13.865 ( 0.028 0.002 0.107) 0.111 14.430 ( 0.034 -0.214 -0.217) 0.307 14.430 ( -0.034 -0.214 0.217) 0.307 14.700 ( 0.101 0.034 -0.120) 0.160 14.700 ( -0.101 0.034 0.120) 0.160 15.817 ( 0.075 0.046 -0.356) 0.367 15.817 ( -0.075 0.046 0.356) 0.367 18.427 ( 0.519 0.684 -1.026) 1.338 18.427 ( -0.519 0.684 1.026) 1.338 18.769 ( -0.500 0.174 -2.176) 2.240 18.769 ( 0.500 0.174 2.176) 2.240 36.592 ( -0.067 0.012 0.004) 0.068 36.592 ( 0.067 0.012 -0.004) 0.068 36.797 ( 0.077 -0.008 -0.163) 0.180 36.797 ( -0.077 -0.008 0.163) 0.180 ======================= Grid point 49 (26/28) ======================= q-point: ( 0.17 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 2.762 3.058 -7.817) 8.837 0.612 ( 0.096 -3.717 -4.733) 6.018 0.655 ( 2.864 -0.365 0.838) 3.007 0.712 ( 1.367 -3.739 -1.577) 4.282 0.792 ( -0.817 1.209 -1.690) 2.233 0.836 ( -3.279 -1.437 1.806) 4.010 0.851 ( 0.474 4.624 -0.004) 4.648 0.888 ( 1.509 2.972 2.092) 3.935 0.952 ( 0.073 -0.508 2.529) 2.580 0.982 ( -0.176 -3.562 -1.474) 3.859 1.031 ( -1.707 -0.093 0.460) 1.770 1.068 ( -0.966 -1.971 0.487) 2.248 1.100 ( 1.207 3.123 -6.702) 7.491 1.121 ( -2.677 1.410 -2.946) 4.223 1.172 ( 0.136 0.434 -1.017) 1.114 1.182 ( -0.002 -0.104 -0.869) 0.875 1.214 ( 0.627 0.988 -0.155) 1.181 1.229 ( 0.349 -0.434 0.713) 0.905 1.431 ( 0.502 0.845 -0.734) 1.226 1.438 ( 0.628 0.456 -1.215) 1.442 1.486 ( -0.194 0.508 -2.377) 2.438 1.488 ( -0.547 0.054 -0.973) 1.117 1.500 ( -0.259 0.119 -0.914) 0.958 1.521 ( -0.298 -0.255 -0.125) 0.412 1.555 ( -1.425 0.370 -1.554) 2.141 1.587 ( -0.123 -0.786 -1.834) 1.999 1.640 ( -0.066 -0.798 -0.318) 0.862 1.660 ( -0.067 -1.360 -1.200) 1.815 1.672 ( -0.683 0.286 1.319) 1.512 1.678 ( -0.434 -0.623 -0.891) 1.170 1.682 ( -0.395 -0.368 -0.472) 0.717 1.695 ( 1.016 -1.102 -1.024) 1.816 1.726 ( 0.583 -0.171 0.039) 0.609 1.728 ( -0.431 -0.815 0.217) 0.947 1.749 ( -1.333 0.532 1.159) 1.845 1.759 ( -0.149 -0.098 -0.202) 0.269 1.785 ( -1.160 0.970 0.728) 1.679 1.801 ( -0.089 0.357 -0.848) 0.925 1.824 ( -1.439 0.472 -0.396) 1.565 1.827 ( -1.337 -0.915 -1.714) 2.358 1.868 ( -0.923 0.410 0.694) 1.226 1.873 ( -0.902 -0.093 0.691) 1.140 1.897 ( -0.137 0.309 -1.718) 1.751 1.915 ( 0.251 -1.003 0.281) 1.071 1.940 ( 0.366 -0.149 3.949) 3.968 1.947 ( 0.594 -0.656 1.180) 1.475 2.036 ( 1.328 1.593 1.536) 2.581 2.051 ( 1.017 0.265 1.913) 2.183 2.062 ( -0.543 2.065 -0.278) 2.153 2.094 ( 0.718 1.286 1.370) 2.012 2.107 ( 0.622 -0.822 1.375) 1.718 2.133 ( -0.173 -1.707 1.039) 2.006 2.148 ( 0.393 0.220 1.868) 1.921 2.169 ( 0.794 -1.449 -0.565) 1.747 2.219 ( 0.853 0.528 0.579) 1.159 2.231 ( -0.261 -0.102 2.597) 2.612 2.295 ( -0.624 -0.057 -1.381) 1.516 2.300 ( -0.123 -0.999 -0.884) 1.340 2.316 ( -0.054 0.288 0.569) 0.640 2.320 ( -0.379 -0.053 0.414) 0.564 2.375 ( 0.082 0.511 2.800) 2.847 2.391 ( 0.480 -0.827 1.625) 1.885 2.568 ( -0.028 2.272 -1.787) 2.891 2.579 ( -1.097 1.948 0.534) 2.299 2.634 ( 0.485 0.528 -1.439) 1.608 2.649 ( -0.164 0.127 0.945) 0.968 2.668 ( 0.346 -0.274 1.623) 1.682 2.692 ( 1.898 1.258 1.426) 2.686 2.735 ( -1.456 -4.429 2.145) 5.132 2.755 ( 1.777 -3.695 -1.177) 4.266 2.883 ( -0.654 1.824 0.653) 2.045 2.894 ( 0.202 0.875 0.085) 0.902 3.018 ( 0.084 0.363 0.469) 0.599 3.028 ( -0.018 -0.682 1.109) 1.302 3.125 ( 0.156 0.254 -0.965) 1.010 3.135 ( -0.229 0.339 0.346) 0.536 3.144 ( 0.002 -0.392 -0.275) 0.479 3.158 ( 0.320 -0.846 0.485) 1.027 3.190 ( 0.098 0.183 -2.183) 2.193 3.200 ( -0.224 -0.579 -1.107) 1.269 3.256 ( -0.251 0.268 0.685) 0.778 3.258 ( 0.319 0.095 0.700) 0.775 3.299 ( 0.197 0.465 0.547) 0.745 3.321 ( 0.303 -1.136 1.285) 1.741 3.362 ( 0.489 1.140 -1.210) 1.733 3.378 ( -0.926 0.649 1.194) 1.644 3.390 ( -0.816 -0.163 -1.533) 1.745 3.421 ( -0.758 -1.158 0.564) 1.495 3.426 ( -0.304 0.916 -1.819) 2.059 3.451 ( 0.191 -0.970 -0.295) 1.032 3.480 ( -0.082 2.043 -0.667) 2.150 3.504 ( 0.443 -0.063 0.273) 0.525 3.553 ( 0.095 0.875 -1.475) 1.718 3.566 ( -0.242 -1.510 -0.690) 1.678 3.577 ( -0.281 -2.147 1.081) 2.420 3.587 ( -0.169 -1.290 1.322) 1.855 3.620 ( 0.098 0.997 -0.677) 1.209 3.631 ( 0.075 0.015 -0.864) 0.867 3.706 ( 0.483 2.903 -0.017) 2.942 3.712 ( -0.304 2.151 -0.243) 2.186 3.737 ( -0.090 -0.697 1.947) 2.070 3.747 ( 0.670 1.351 0.635) 1.636 3.771 ( -0.172 -2.034 -0.033) 2.041 3.794 ( 0.436 -1.681 0.613) 1.842 3.894 ( -0.136 1.467 -0.884) 1.718 3.912 ( -0.280 0.789 0.111) 0.844 3.964 ( 0.024 -0.723 -1.326) 1.510 3.969 ( -0.490 0.082 0.456) 0.675 3.992 ( 0.278 0.758 -0.455) 0.927 4.020 ( -0.387 -1.853 1.505) 2.418 4.057 ( -0.581 0.668 -0.180) 0.903 4.065 ( 0.203 0.454 -0.570) 0.756 4.112 ( -0.107 0.614 -0.334) 0.707 4.119 ( 0.442 -0.155 -0.545) 0.718 4.126 ( -0.024 -0.455 -0.251) 0.520 4.134 ( 0.527 -0.866 0.315) 1.061 4.164 ( -0.503 0.701 -0.561) 1.029 4.181 ( -0.495 -0.803 -1.757) 1.994 4.189 ( -0.466 1.161 0.740) 1.454 4.214 ( -0.012 -1.057 -0.154) 1.068 4.250 ( -0.072 0.359 0.199) 0.416 4.266 ( 0.515 -0.585 -0.586) 0.975 4.301 ( -0.124 1.081 -0.086) 1.091 4.311 ( 0.018 0.374 0.403) 0.550 4.349 ( 0.123 1.336 0.151) 1.350 4.368 ( -0.549 -0.292 1.200) 1.352 4.398 ( 0.500 0.571 0.143) 0.772 4.428 ( 0.297 -1.442 1.732) 2.274 4.443 ( 0.314 1.311 -1.194) 1.800 4.472 ( 0.027 -0.416 -0.617) 0.744 4.502 ( 0.758 -0.382 1.253) 1.513 4.504 ( -0.001 -0.163 1.376) 1.386 4.592 ( -0.451 1.071 -0.355) 1.215 4.601 ( -0.403 1.156 -1.498) 1.935 4.609 ( -0.633 0.019 0.092) 0.640 4.626 ( -0.293 0.424 -1.026) 1.148 4.658 ( -0.399 0.008 0.366) 0.541 4.704 ( 0.598 -3.354 1.231) 3.622 4.763 ( -0.087 0.091 0.086) 0.153 4.777 ( 0.164 -1.059 -0.323) 1.119 4.845 ( -0.729 0.652 -0.731) 1.221 4.870 ( -0.238 -0.652 -2.229) 2.334 4.891 ( 1.643 -0.617 1.845) 2.546 4.916 ( 0.822 -1.876 2.407) 3.161 5.086 ( -0.708 0.350 -1.555) 1.744 5.096 ( -0.742 -0.284 -1.026) 1.297 5.159 ( -1.085 0.344 -0.698) 1.336 5.164 ( -0.980 -0.090 0.153) 0.996 5.234 ( -0.129 2.858 1.784) 3.372 5.259 ( 0.504 1.038 1.801) 2.140 5.422 ( -1.883 0.654 0.861) 2.171 5.431 ( 1.404 0.140 0.390) 1.464 5.442 ( -0.093 0.123 -0.246) 0.290 5.464 ( -1.906 -1.715 -2.451) 3.547 5.545 ( -0.227 0.753 0.592) 0.984 5.563 ( -0.725 -0.502 0.668) 1.106 5.590 ( 0.792 1.436 -0.291) 1.665 5.616 ( 0.320 -0.261 0.228) 0.472 5.646 ( 0.463 1.008 0.465) 1.202 5.671 ( 1.148 -0.229 0.107) 1.175 5.765 ( -1.875 -0.713 -1.704) 2.632 5.779 ( -1.098 -1.377 -0.680) 1.888 5.911 ( 0.950 0.002 2.050) 2.259 5.913 ( 1.013 -0.185 2.753) 2.940 5.974 ( -0.091 1.134 -0.775) 1.376 6.003 ( 0.876 -1.404 -1.031) 1.950 6.359 ( -0.263 1.076 -2.248) 2.506 6.379 ( 0.153 -0.694 -1.384) 1.556 12.487 ( 0.329 0.610 1.678) 1.815 12.501 ( 0.988 -0.532 1.659) 2.003 12.957 ( -0.544 0.820 -2.405) 2.599 13.016 ( -1.283 -4.600 2.033) 5.190 13.191 ( -2.778 2.774 -4.199) 5.748 13.228 ( -0.868 -0.268 -4.684) 4.771 13.794 ( -0.710 0.016 -0.338) 0.787 13.798 ( -1.081 -0.253 0.480) 1.210 13.863 ( 0.073 0.062 -0.282) 0.298 13.866 ( 0.057 -0.182 -0.123) 0.227 14.425 ( 0.007 -0.057 -0.702) 0.704 14.427 ( -0.118 -0.245 -0.462) 0.536 14.702 ( -0.025 0.068 0.518) 0.523 14.703 ( 0.150 0.008 0.252) 0.294 15.817 ( 0.275 0.235 -0.295) 0.466 15.821 ( 0.058 -0.153 0.324) 0.363 18.428 ( 0.926 0.710 -0.983) 1.526 18.431 ( -0.128 0.473 0.849) 0.981 18.762 ( 0.399 2.357 0.674) 2.483 18.818 ( -0.239 -2.460 5.214) 5.770 36.591 ( -0.013 0.097 -0.128) 0.161 36.592 ( 0.074 -0.054 -0.173) 0.196 36.798 ( 0.113 0.026 0.033) 0.120 36.799 ( -0.057 -0.038 0.355) 0.361 ======================= Grid point 50 (27/28) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 3.436 2.775 -8.727) 9.781 0.575 ( -2.215 -5.582 0.357) 6.016 0.600 ( 0.920 -0.920 -14.566) 14.624 0.643 ( -2.847 -3.019 -13.048) 13.692 0.760 ( 0.461 1.054 2.219) 2.499 0.817 ( -3.482 -3.278 4.646) 6.667 0.849 ( 1.260 5.790 0.185) 5.928 0.914 ( 0.643 3.858 0.962) 4.028 0.953 ( -0.579 -1.216 1.466) 1.990 1.005 ( -0.811 -2.433 0.658) 2.648 1.029 ( -2.171 2.823 3.172) 4.769 1.060 ( 1.752 0.276 2.656) 3.194 1.075 ( 1.434 -1.665 -5.555) 5.974 1.090 ( 1.430 -0.178 -0.500) 1.525 1.184 ( 0.155 0.627 1.045) 1.228 1.186 ( 0.853 0.298 1.573) 1.814 1.220 ( 0.182 1.221 -0.428) 1.307 1.236 ( -0.139 -0.408 -0.286) 0.517 1.436 ( 1.003 0.469 -0.961) 1.466 1.441 ( 0.293 0.623 -0.397) 0.795 1.461 ( 0.041 1.214 -1.980) 2.323 1.471 ( -0.182 -0.578 -0.265) 0.661 1.484 ( -0.419 0.027 -0.587) 0.722 1.499 ( -0.866 -0.615 -1.529) 1.861 1.526 ( -0.399 2.311 -0.907) 2.515 1.562 ( -0.522 -0.007 -1.797) 1.872 1.640 ( -0.051 -1.324 0.141) 1.333 1.643 ( -0.540 0.152 -0.522) 0.766 1.654 ( -0.585 -1.083 -0.274) 1.261 1.670 ( -0.301 -2.163 0.192) 2.193 1.688 ( 0.593 0.080 -0.004) 0.599 1.702 ( 0.420 -0.917 -0.452) 1.105 1.722 ( -0.557 0.674 0.459) 0.987 1.729 ( -0.691 1.723 0.127) 1.861 1.741 ( -0.373 -0.725 0.486) 0.949 1.753 ( 0.150 0.277 -0.108) 0.333 1.773 ( -1.569 1.178 -0.094) 1.964 1.781 ( -0.814 -0.336 -0.035) 0.881 1.787 ( -1.621 -0.585 0.095) 1.725 1.803 ( -0.338 -1.135 -0.326) 1.228 1.839 ( -1.567 -0.257 -2.570) 3.021 1.845 ( -0.948 -0.973 -1.956) 2.382 1.889 ( 0.111 1.039 0.409) 1.123 1.910 ( -0.540 -0.472 -0.220) 0.750 1.966 ( 0.735 -0.619 0.502) 1.084 1.974 ( 0.034 -1.201 1.647) 2.039 2.064 ( -0.065 2.506 1.601) 2.975 2.074 ( 1.082 1.384 0.913) 1.980 2.081 ( 0.810 0.293 1.119) 1.412 2.114 ( 0.127 1.114 -0.214) 1.142 2.124 ( 0.016 -2.056 0.842) 2.222 2.151 ( 0.575 -1.464 -0.664) 1.707 2.169 ( 0.600 0.084 0.382) 0.716 2.173 ( 0.283 0.054 0.648) 0.709 2.245 ( 0.646 -0.028 1.181) 1.346 2.250 ( -0.214 -0.058 1.332) 1.351 2.280 ( -0.515 -0.232 0.682) 0.886 2.282 ( -0.505 -0.654 -0.119) 0.835 2.325 ( 0.711 0.430 0.558) 1.001 2.336 ( -0.014 -0.371 1.384) 1.433 2.403 ( -0.084 0.570 1.874) 1.961 2.409 ( -0.086 0.231 0.964) 0.995 2.559 ( 0.231 2.177 0.077) 2.190 2.574 ( -0.409 0.835 0.666) 1.143 2.637 ( 0.809 1.049 0.044) 1.325 2.659 ( -0.606 0.603 1.927) 2.108 2.687 ( 0.722 -1.226 0.504) 1.509 2.732 ( -0.498 -3.131 0.752) 3.259 2.735 ( 0.927 -0.108 1.023) 1.385 2.768 ( 0.817 -2.228 -0.882) 2.532 2.879 ( -0.669 1.601 0.771) 1.898 2.893 ( -0.091 0.378 -0.613) 0.726 3.035 ( 0.559 0.325 1.517) 1.649 3.045 ( 0.122 -0.938 1.870) 2.096 3.110 ( -0.143 -0.271 -1.416) 1.449 3.122 ( -0.309 -0.912 -1.292) 1.612 3.142 ( -0.673 1.140 0.231) 1.344 3.166 ( -0.129 -0.318 -2.279) 2.305 3.172 ( 0.347 -0.215 0.793) 0.892 3.185 ( 0.115 -0.910 -0.816) 1.227 3.268 ( 0.134 0.444 1.611) 1.677 3.276 ( 0.552 -0.322 0.909) 1.111 3.307 ( -0.079 1.000 0.732) 1.242 3.337 ( 0.095 -0.959 0.939) 1.345 3.354 ( -0.549 0.601 -1.667) 1.855 3.366 ( 0.732 0.471 -0.787) 1.173 3.376 ( -0.230 0.546 0.025) 0.593 3.398 ( -0.525 -0.194 -1.665) 1.757 3.414 ( -0.324 1.108 -0.160) 1.165 3.434 ( -0.963 0.635 -0.985) 1.517 3.484 ( 0.654 0.045 0.226) 0.693 3.511 ( 0.208 -1.527 -0.309) 1.572 3.541 ( 0.052 1.846 -1.110) 2.154 3.549 ( -0.889 -0.657 -0.299) 1.146 3.586 ( -0.033 -1.890 1.092) 2.183 3.595 ( 0.056 -1.837 0.347) 1.870 3.620 ( 0.230 0.848 -0.192) 0.899 3.626 ( 0.189 0.444 -0.343) 0.592 3.701 ( 0.544 2.024 -1.617) 2.648 3.708 ( -1.030 2.029 0.876) 2.438 3.747 ( -0.430 -0.409 1.126) 1.273 3.754 ( 0.094 -0.683 -0.588) 0.906 3.792 ( 0.862 -0.166 1.989) 2.174 3.810 ( 0.436 -1.013 0.847) 1.391 3.890 ( 0.591 1.475 -0.688) 1.732 3.905 ( -0.749 1.062 0.383) 1.355 3.947 ( -0.222 -0.922 -0.876) 1.291 3.960 ( -0.486 -0.936 -0.619) 1.223 3.997 ( 0.336 1.224 0.195) 1.284 4.022 ( -0.714 -1.289 0.704) 1.633 4.044 ( -0.528 -0.354 -0.204) 0.668 4.057 ( 0.118 -0.757 -1.569) 1.746 4.103 ( -0.299 0.983 -0.064) 1.030 4.112 ( -0.154 -0.035 -0.751) 0.767 4.130 ( 0.984 0.370 -0.582) 1.202 4.145 ( -0.022 -0.615 0.590) 0.852 4.159 ( -0.240 0.412 0.416) 0.633 4.168 ( -0.017 -0.549 -0.278) 0.616 4.193 ( 0.056 1.215 1.059) 1.613 4.214 ( 0.452 -0.229 -0.616) 0.797 4.246 ( -0.424 0.564 -0.091) 0.711 4.256 ( -0.006 0.023 -1.635) 1.635 4.289 ( -0.466 0.902 -0.515) 1.139 4.304 ( -0.711 -0.581 -0.376) 0.992 4.364 ( 0.679 0.985 0.473) 1.286 4.375 ( -0.545 -0.054 1.646) 1.735 4.411 ( 0.763 0.355 0.400) 0.932 4.435 ( -0.415 -1.242 0.673) 1.472 4.454 ( 0.782 1.059 0.126) 1.323 4.470 ( 0.276 0.003 -0.139) 0.309 4.503 ( -0.847 0.283 0.138) 0.903 4.513 ( -0.196 -0.357 -0.825) 0.920 4.574 ( -0.578 0.240 -1.015) 1.192 4.581 ( -0.777 -0.487 -1.485) 1.746 4.611 ( 0.487 0.501 1.471) 1.628 4.623 ( 1.163 -0.329 1.876) 2.231 4.673 ( 0.074 2.143 1.070) 2.396 4.723 ( 0.347 -2.178 0.544) 2.271 4.748 ( -1.456 -0.520 -1.134) 1.917 4.757 ( -0.958 -1.142 -1.299) 1.977 4.825 ( 0.100 -0.392 -1.731) 1.777 4.836 ( -0.581 -1.083 -2.035) 2.377 4.940 ( 0.848 0.336 2.023) 2.219 4.955 ( -0.256 -0.874 2.506) 2.666 5.063 ( 0.864 -0.118 -1.459) 1.700 5.073 ( 0.103 -0.656 -0.711) 0.973 5.138 ( -0.860 0.707 -0.607) 1.268 5.147 ( -1.458 -0.085 0.385) 1.510 5.256 ( -0.008 3.398 2.329) 4.120 5.280 ( 0.240 2.087 0.552) 2.172 5.381 ( -2.239 -0.759 0.941) 2.545 5.400 ( -0.925 -1.753 -3.023) 3.614 5.469 ( 1.562 0.309 0.675) 1.729 5.475 ( 1.754 -0.199 0.623) 1.872 5.537 ( -0.997 1.036 0.584) 1.552 5.550 ( -1.096 0.371 0.609) 1.308 5.608 ( 1.489 1.977 -0.449) 2.516 5.643 ( 1.371 -0.382 1.195) 1.859 5.652 ( -0.229 0.901 0.122) 0.938 5.680 ( 0.132 0.164 -0.443) 0.490 5.715 ( -0.811 -1.182 -2.310) 2.719 5.749 ( -1.722 -2.340 -0.408) 2.934 5.950 ( 0.710 0.118 1.520) 1.682 5.963 ( 0.433 -0.823 2.834) 2.983 5.976 ( 0.690 1.039 0.647) 1.405 6.002 ( 0.469 -1.129 -0.675) 1.397 6.333 ( 0.311 1.259 -2.137) 2.500 6.359 ( -0.194 -0.965 -2.279) 2.482 12.524 ( 1.047 0.840 2.630) 2.953 12.541 ( 0.936 -0.643 2.294) 2.559 12.895 ( -2.241 1.422 -4.344) 5.090 12.929 ( -4.485 -1.420 -5.383) 7.149 13.169 ( 1.443 0.437 0.240) 1.527 13.189 ( 0.572 -0.808 -1.395) 1.711 13.777 ( -0.544 0.143 -0.558) 0.792 13.781 ( -1.163 -0.207 0.229) 1.204 13.863 ( 0.174 0.058 -0.165) 0.247 13.866 ( 0.062 -0.182 -0.127) 0.231 14.418 ( 0.092 0.035 -0.620) 0.628 14.420 ( -0.060 -0.067 -0.491) 0.499 14.709 ( 0.074 0.036 0.447) 0.455 14.709 ( 0.175 -0.015 0.262) 0.315 15.820 ( 0.388 0.230 -0.207) 0.496 15.825 ( -0.054 -0.182 0.260) 0.322 18.436 ( 1.009 0.599 -0.844) 1.446 18.439 ( -0.115 0.348 0.772) 0.855 18.784 ( 1.151 2.251 0.725) 2.630 18.841 ( -2.859 -2.736 3.828) 5.506 36.589 ( 0.012 0.111 -0.094) 0.146 36.591 ( 0.017 -0.033 -0.204) 0.207 36.801 ( 0.135 0.032 0.028) 0.141 36.802 ( -0.081 -0.042 0.333) 0.345 ======================= Grid point 51 (28/28) ======================= q-point: (-0.50 0.33 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 7.23e-05 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( -2.077 0.493 -0.079) 2.136 0.463 ( 2.077 0.493 0.079) 2.136 0.564 ( 3.823 -4.497 -6.578) 8.838 0.564 ( -3.823 -4.497 6.578) 8.838 0.785 ( 1.472 0.429 -2.113) 2.611 0.785 ( -1.472 0.429 2.113) 2.611 0.907 ( -1.370 3.308 -2.437) 4.331 0.907 ( 1.370 3.308 2.437) 4.331 0.987 ( -1.085 0.245 -2.855) 3.064 0.987 ( 1.085 0.245 2.855) 3.064 1.022 ( 1.119 -1.131 -6.225) 6.425 1.022 ( -1.119 -1.131 6.225) 6.425 1.112 ( -0.079 -0.394 -1.265) 1.327 1.112 ( 0.079 -0.394 1.265) 1.327 1.203 ( -0.324 1.027 -1.228) 1.633 1.203 ( 0.324 1.027 1.228) 1.633 1.219 ( -0.510 -0.244 -1.243) 1.365 1.219 ( 0.510 -0.244 1.243) 1.365 1.437 ( 0.560 1.432 -1.122) 1.904 1.437 ( -0.560 1.432 1.122) 1.904 1.462 ( -0.782 0.003 -0.261) 0.825 1.462 ( 0.782 0.003 0.261) 0.825 1.480 ( 0.324 -0.087 -0.866) 0.929 1.480 ( -0.324 -0.087 0.866) 0.929 1.532 ( -1.017 0.902 -0.994) 1.684 1.532 ( 1.017 0.902 0.994) 1.684 1.637 ( 0.181 0.040 -0.399) 0.440 1.637 ( -0.181 0.040 0.399) 0.440 1.660 ( 0.123 -2.258 -1.400) 2.660 1.660 ( -0.123 -2.258 1.400) 2.660 1.700 ( -0.263 0.192 -0.468) 0.570 1.700 ( 0.263 0.192 0.468) 0.570 1.719 ( 0.212 0.131 -0.356) 0.434 1.719 ( -0.212 0.131 0.356) 0.434 1.748 ( -0.429 0.965 -0.494) 1.166 1.748 ( 0.429 0.965 0.494) 1.166 1.763 ( -0.456 -0.570 -1.149) 1.362 1.763 ( 0.456 -0.570 1.149) 1.362 1.790 ( -0.556 -0.032 -2.013) 2.088 1.790 ( 0.556 -0.032 2.013) 2.088 1.813 ( -0.096 -1.312 -1.876) 2.291 1.813 ( 0.096 -1.312 1.876) 2.291 1.898 ( -0.117 0.520 -0.763) 0.931 1.898 ( 0.117 0.520 0.763) 0.931 1.979 ( 0.606 -1.283 -0.785) 1.622 1.979 ( -0.606 -1.283 0.785) 1.622 2.083 ( 0.263 2.031 -1.780) 2.713 2.083 ( -0.263 2.031 1.780) 2.713 2.101 ( -0.505 0.748 -0.599) 1.083 2.101 ( 0.505 0.748 0.599) 1.083 2.138 ( 0.120 -1.954 -1.793) 2.655 2.138 ( -0.120 -1.954 1.793) 2.655 2.178 ( 0.239 -0.143 -0.338) 0.438 2.178 ( -0.239 -0.143 0.338) 0.438 2.255 ( 0.143 0.198 -0.523) 0.577 2.255 ( -0.143 0.198 0.523) 0.577 2.281 ( 0.216 -0.328 -0.210) 0.446 2.281 ( -0.216 -0.328 0.210) 0.446 2.341 ( -0.300 -0.093 -0.100) 0.330 2.341 ( 0.300 -0.093 0.100) 0.330 2.411 ( 0.593 0.830 -0.862) 1.336 2.411 ( -0.593 0.830 0.862) 1.336 2.570 ( -0.047 0.989 -0.720) 1.224 2.570 ( 0.047 0.989 0.720) 1.224 2.656 ( 0.192 1.346 -0.677) 1.519 2.656 ( -0.192 1.346 0.677) 1.519 2.713 ( -0.168 -2.785 -1.982) 3.422 2.713 ( 0.168 -2.785 1.982) 3.422 2.760 ( 0.367 -0.474 -1.730) 1.831 2.760 ( -0.367 -0.474 1.730) 1.831 2.882 ( 0.416 0.691 -1.456) 1.665 2.882 ( -0.416 0.691 1.456) 1.665 3.057 ( -0.084 -0.507 -0.346) 0.620 3.057 ( 0.084 -0.507 0.346) 0.620 3.103 ( 0.310 -0.163 -0.992) 1.052 3.103 ( -0.310 -0.163 0.992) 1.052 3.142 ( -0.034 -0.239 -1.378) 1.399 3.142 ( 0.034 -0.239 1.378) 1.399 3.182 ( -0.007 -0.372 -0.441) 0.577 3.182 ( 0.007 -0.372 0.441) 0.577 3.284 ( -0.126 0.028 -0.376) 0.397 3.284 ( 0.126 0.028 0.376) 0.397 3.321 ( -0.264 0.267 -1.912) 1.949 3.321 ( 0.264 0.267 1.912) 1.949 3.359 ( -0.248 0.885 -1.883) 2.095 3.359 ( 0.248 0.885 1.883) 2.095 3.378 ( -0.619 0.130 0.061) 0.636 3.378 ( 0.619 0.130 -0.061) 0.636 3.414 ( 0.307 1.083 -1.029) 1.525 3.414 ( -0.307 1.083 1.029) 1.525 3.501 ( -0.233 -1.740 -1.100) 2.072 3.501 ( 0.233 -1.740 1.100) 2.072 3.537 ( 0.539 1.208 -0.384) 1.377 3.537 ( -0.539 1.208 0.384) 1.377 3.595 ( 0.103 -1.976 -0.634) 2.078 3.595 ( -0.103 -1.976 0.634) 2.078 3.624 ( -0.047 0.915 -0.343) 0.978 3.624 ( 0.047 0.915 0.343) 0.978 3.699 ( 0.988 1.452 -1.201) 2.127 3.699 ( -0.988 1.452 1.201) 2.127 3.750 ( 0.276 -0.288 -0.654) 0.766 3.750 ( -0.276 -0.288 0.654) 0.766 3.817 ( 0.202 -0.367 -0.839) 0.938 3.817 ( -0.202 -0.367 0.839) 0.938 3.896 ( 0.890 1.589 -0.791) 1.986 3.896 ( -0.890 1.589 0.791) 1.986 3.946 ( 0.018 -1.414 -0.756) 1.604 3.946 ( -0.018 -1.414 0.756) 1.604 4.009 ( 0.080 0.401 -1.127) 1.199 4.009 ( -0.080 0.401 1.127) 1.199 4.043 ( 0.408 -1.313 -1.511) 2.044 4.043 ( -0.408 -1.313 1.511) 2.044 4.104 ( 0.010 0.671 -0.553) 0.869 4.104 ( -0.010 0.671 0.553) 0.869 4.141 ( 0.930 0.222 -0.537) 1.097 4.141 ( -0.930 0.222 0.537) 1.097 4.164 ( -0.068 -0.117 -0.519) 0.537 4.164 ( 0.068 -0.117 0.519) 0.537 4.210 ( -0.146 0.786 -1.170) 1.417 4.210 ( 0.146 0.786 1.170) 1.417 4.241 ( 0.628 0.541 -1.066) 1.350 4.241 ( -0.628 0.541 1.066) 1.350 4.288 ( -0.227 -0.481 -0.490) 0.723 4.288 ( 0.227 -0.481 0.490) 0.723 4.376 ( 0.690 0.570 -0.638) 1.099 4.376 ( -0.690 0.570 0.638) 1.099 4.428 ( -0.645 -0.518 -0.260) 0.868 4.428 ( 0.645 -0.518 0.260) 0.868 4.469 ( -0.523 0.862 -0.334) 1.062 4.469 ( 0.523 0.862 0.334) 1.062 4.496 ( 0.121 -0.509 -0.581) 0.782 4.496 ( -0.121 -0.509 0.581) 0.782 4.564 ( 0.177 -0.193 -0.412) 0.488 4.564 ( -0.177 -0.193 0.412) 0.488 4.648 ( -0.958 1.355 -1.809) 2.455 4.648 ( 0.958 1.355 1.809) 2.455 4.690 ( -1.616 0.126 -3.274) 3.653 4.690 ( 1.616 0.126 3.274) 3.653 4.736 ( -0.284 -1.612 -1.178) 2.017 4.736 ( 0.284 -1.612 1.178) 2.017 4.818 ( 0.473 -1.150 -0.471) 1.330 4.818 ( -0.473 -1.150 0.471) 1.330 4.958 ( 0.729 -0.258 -0.408) 0.874 4.958 ( -0.729 -0.258 0.408) 0.874 5.077 ( -0.531 0.021 0.088) 0.539 5.077 ( 0.531 0.021 -0.088) 0.539 5.127 ( 0.498 -0.181 -0.597) 0.798 5.127 ( -0.498 -0.181 0.597) 0.798 5.277 ( 0.301 3.287 -1.753) 3.737 5.277 ( -0.301 3.287 1.753) 3.737 5.373 ( 0.943 -1.704 -2.335) 3.040 5.373 ( -0.943 -1.704 2.335) 3.040 5.491 ( -0.320 0.225 -0.230) 0.454 5.491 ( 0.320 0.225 0.230) 0.454 5.538 ( -0.034 0.402 -0.669) 0.781 5.538 ( 0.034 0.402 0.669) 0.781 5.633 ( -1.362 2.250 -0.544) 2.686 5.633 ( 1.362 2.250 0.544) 2.686 5.669 ( -0.484 0.039 -0.707) 0.857 5.669 ( 0.484 0.039 0.707) 0.857 5.715 ( -1.819 -2.584 0.186) 3.166 5.715 ( 1.819 -2.584 -0.186) 3.166 5.966 ( -0.288 -0.746 -0.464) 0.924 5.966 ( 0.288 -0.746 0.464) 0.924 6.003 ( -0.460 0.411 -0.488) 0.786 6.003 ( 0.460 0.411 0.488) 0.786 6.333 ( -0.620 0.028 -0.634) 0.888 6.333 ( 0.620 0.028 0.634) 0.888 12.560 ( -0.435 0.225 -0.511) 0.708 12.560 ( 0.435 0.225 0.511) 0.708 12.846 ( -0.458 0.113 -0.510) 0.695 12.846 ( 0.458 0.113 0.510) 0.695 13.190 ( 1.698 -0.300 -2.510) 3.045 13.190 ( -1.698 -0.300 2.510) 3.045 13.770 ( 0.397 -0.079 -0.395) 0.565 13.770 ( -0.397 -0.079 0.395) 0.565 13.865 ( -0.068 -0.028 -0.027) 0.079 13.865 ( 0.068 -0.028 0.027) 0.079 14.416 ( 0.124 0.040 -0.170) 0.214 14.416 ( -0.124 0.040 0.170) 0.214 14.712 ( 0.051 -0.017 -0.107) 0.119 14.712 ( -0.051 -0.017 0.107) 0.119 15.824 ( 0.287 0.015 -0.193) 0.346 15.824 ( -0.287 0.015 0.193) 0.346 18.441 ( 0.583 0.436 -0.756) 1.049 18.441 ( -0.583 0.436 0.756) 1.049 18.815 ( 0.460 -0.198 -0.378) 0.627 18.815 ( -0.460 -0.198 0.378) 0.627 36.589 ( -0.016 0.047 -0.071) 0.086 36.589 ( 0.016 0.047 0.071) 0.086 36.803 ( 0.123 -0.007 -0.145) 0.190 36.803 ( -0.123 -0.007 0.145) 0.190 =================== 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 3/13824 10.0 9.596 15.999 34.104 0.000 -1.638 0.000 3/13824 20.0 2.564 4.506 9.394 0.000 -0.320 0.000 3/13824 30.0 1.369 2.408 5.002 0.000 -0.133 0.000 3/13824 40.0 0.920 1.618 3.350 0.000 -0.075 0.000 3/13824 50.0 0.691 1.215 2.503 0.000 -0.050 0.000 3/13824 60.0 0.553 0.973 1.996 0.000 -0.036 0.000 3/13824 70.0 0.462 0.812 1.660 0.000 -0.028 0.000 3/13824 80.0 0.397 0.699 1.423 0.000 -0.023 0.000 3/13824 90.0 0.348 0.614 1.246 0.000 -0.019 0.000 3/13824 100.0 0.311 0.548 1.110 0.000 -0.016 0.000 3/13824 110.0 0.281 0.495 1.001 0.000 -0.014 0.000 3/13824 120.0 0.257 0.452 0.912 0.000 -0.013 0.000 3/13824 130.0 0.236 0.416 0.838 0.000 -0.011 0.000 3/13824 140.0 0.219 0.386 0.776 0.000 -0.010 0.000 3/13824 150.0 0.204 0.360 0.723 0.000 -0.010 0.000 3/13824 160.0 0.191 0.337 0.676 0.000 -0.009 0.000 3/13824 170.0 0.180 0.317 0.636 0.000 -0.008 0.000 3/13824 180.0 0.170 0.299 0.600 0.000 -0.008 0.000 3/13824 190.0 0.161 0.284 0.568 0.000 -0.007 0.000 3/13824 200.0 0.153 0.270 0.539 0.000 -0.007 0.000 3/13824 210.0 0.146 0.257 0.513 0.000 -0.007 0.000 3/13824 220.0 0.139 0.245 0.490 0.000 -0.006 0.000 3/13824 230.0 0.134 0.235 0.469 0.000 -0.006 0.000 3/13824 240.0 0.128 0.225 0.449 0.000 -0.006 0.000 3/13824 250.0 0.123 0.216 0.431 0.000 -0.006 0.000 3/13824 260.0 0.118 0.208 0.415 0.000 -0.005 0.000 3/13824 270.0 0.114 0.201 0.399 0.000 -0.005 0.000 3/13824 280.0 0.110 0.194 0.385 0.000 -0.005 0.000 3/13824 290.0 0.106 0.187 0.372 0.000 -0.005 0.000 3/13824 300.0 0.103 0.181 0.360 0.000 -0.005 0.000 3/13824 310.0 0.100 0.175 0.348 0.000 -0.005 0.000 3/13824 320.0 0.097 0.170 0.337 0.000 -0.004 0.000 3/13824 330.0 0.094 0.165 0.327 0.000 -0.004 0.000 3/13824 340.0 0.091 0.160 0.318 0.000 -0.004 0.000 3/13824 350.0 0.089 0.156 0.309 0.000 -0.004 0.000 3/13824 360.0 0.086 0.151 0.300 0.000 -0.004 0.000 3/13824 370.0 0.084 0.147 0.292 0.000 -0.004 0.000 3/13824 380.0 0.082 0.144 0.285 0.000 -0.004 0.000 3/13824 390.0 0.080 0.140 0.277 0.000 -0.004 0.000 3/13824 400.0 0.078 0.137 0.270 0.000 -0.004 0.000 3/13824 410.0 0.076 0.133 0.264 0.000 -0.004 0.000 3/13824 420.0 0.074 0.130 0.258 0.000 -0.003 0.000 3/13824 430.0 0.072 0.127 0.252 0.000 -0.003 0.000 3/13824 440.0 0.071 0.124 0.246 0.000 -0.003 0.000 3/13824 450.0 0.069 0.122 0.241 0.000 -0.003 0.000 3/13824 460.0 0.068 0.119 0.236 0.000 -0.003 0.000 3/13824 470.0 0.066 0.117 0.231 0.000 -0.003 0.000 3/13824 480.0 0.065 0.114 0.226 0.000 -0.003 0.000 3/13824 490.0 0.064 0.112 0.221 0.000 -0.003 0.000 3/13824 500.0 0.063 0.110 0.217 0.000 -0.003 0.000 3/13824 510.0 0.061 0.108 0.213 0.000 -0.003 0.000 3/13824 520.0 0.060 0.106 0.209 0.000 -0.003 0.000 3/13824 530.0 0.059 0.104 0.205 0.000 -0.003 0.000 3/13824 540.0 0.058 0.102 0.201 0.000 -0.003 0.000 3/13824 550.0 0.057 0.100 0.197 0.000 -0.003 0.000 3/13824 560.0 0.056 0.098 0.194 0.000 -0.003 0.000 3/13824 570.0 0.055 0.097 0.191 0.000 -0.003 0.000 3/13824 580.0 0.054 0.095 0.187 0.000 -0.003 0.000 3/13824 590.0 0.053 0.093 0.184 0.000 -0.002 0.000 3/13824 600.0 0.052 0.092 0.181 0.000 -0.002 0.000 3/13824 610.0 0.051 0.090 0.178 0.000 -0.002 0.000 3/13824 620.0 0.051 0.089 0.175 0.000 -0.002 0.000 3/13824 630.0 0.050 0.087 0.173 0.000 -0.002 0.000 3/13824 640.0 0.049 0.086 0.170 0.000 -0.002 0.000 3/13824 650.0 0.048 0.085 0.167 0.000 -0.002 0.000 3/13824 660.0 0.048 0.084 0.165 0.000 -0.002 0.000 3/13824 670.0 0.047 0.082 0.162 0.000 -0.002 0.000 3/13824 680.0 0.046 0.081 0.160 0.000 -0.002 0.000 3/13824 690.0 0.046 0.080 0.158 0.000 -0.002 0.000 3/13824 700.0 0.045 0.079 0.155 0.000 -0.002 0.000 3/13824 710.0 0.044 0.078 0.153 0.000 -0.002 0.000 3/13824 720.0 0.044 0.077 0.151 0.000 -0.002 0.000 3/13824 730.0 0.043 0.076 0.149 0.000 -0.002 0.000 3/13824 740.0 0.043 0.075 0.147 0.000 -0.002 0.000 3/13824 750.0 0.042 0.074 0.145 0.000 -0.002 0.000 3/13824 760.0 0.041 0.073 0.143 0.000 -0.002 0.000 3/13824 770.0 0.041 0.072 0.141 0.000 -0.002 0.000 3/13824 780.0 0.040 0.071 0.140 0.000 -0.002 0.000 3/13824 790.0 0.040 0.070 0.138 0.000 -0.002 0.000 3/13824 800.0 0.039 0.069 0.136 0.000 -0.002 0.000 3/13824 810.0 0.039 0.068 0.135 0.000 -0.002 0.000 3/13824 820.0 0.038 0.067 0.133 0.000 -0.002 0.000 3/13824 830.0 0.038 0.067 0.131 0.000 -0.002 0.000 3/13824 840.0 0.038 0.066 0.130 0.000 -0.002 0.000 3/13824 850.0 0.037 0.065 0.128 0.000 -0.002 0.000 3/13824 860.0 0.037 0.064 0.127 0.000 -0.002 0.000 3/13824 870.0 0.036 0.064 0.125 0.000 -0.002 0.000 3/13824 880.0 0.036 0.063 0.124 0.000 -0.002 0.000 3/13824 890.0 0.035 0.062 0.123 0.000 -0.002 0.000 3/13824 900.0 0.035 0.062 0.121 0.000 -0.002 0.000 3/13824 910.0 0.035 0.061 0.120 0.000 -0.002 0.000 3/13824 920.0 0.034 0.060 0.119 0.000 -0.002 0.000 3/13824 930.0 0.034 0.060 0.117 0.000 -0.002 0.000 3/13824 940.0 0.034 0.059 0.116 0.000 -0.002 0.000 3/13824 950.0 0.033 0.058 0.115 0.000 -0.002 0.000 3/13824 960.0 0.033 0.058 0.114 0.000 -0.002 0.000 3/13824 970.0 0.033 0.057 0.113 0.000 -0.002 0.000 3/13824 980.0 0.032 0.057 0.111 0.000 -0.002 0.000 3/13824 990.0 0.032 0.056 0.110 0.000 -0.002 0.000 3/13824 1000.0 0.032 0.055 0.109 0.000 -0.002 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m634.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:20:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|