----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 01:08:19]------------------------- 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: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.871533585000185 -6.936131059999999 0.000000000000000 b 4.871533585000185 6.936131059999999 0.000000000000000 c -4.871027543230674 0.000000000000000 14.499532915140266 Atomic positions (fractional): *1 Sr 0.20998132350380 0.45998183471198 0.91998637941642 87.620 2 Sr 0.45998183471198 0.20998132350380 0.41998637941642 87.620 *3 Sr 0.12499498002191 0.87500501997809 0.75000000000000 87.620 4 Sr 0.87500501997809 0.12499498002191 0.25000000000000 87.620 5 Sr 0.54001816528803 0.79001867649621 0.58001362058358 87.620 6 Sr 0.79001867649621 0.54001816528802 0.08001362058358 87.620 *7 La 0.04651709363018 0.29652348259560 0.59304203701258 138.905 8 La 0.29652348259560 0.04651709363018 0.09304203701258 138.905 9 La 0.70347651740440 0.95348290636982 0.90695796298742 138.905 10 La 0.95348290636982 0.70347651740440 0.40695796298742 138.905 *11 Cl 0.01990359698465 0.50818624987345 0.75005302870628 35.453 *12 Cl 0.23016177194669 0.24187385188374 0.75004871742984 35.453 *13 Cl 0.34025464405650 0.84922905782624 0.92163568210165 35.453 *14 Cl 0.68496414410716 0.16056171365755 0.57785353772381 35.453 *15 Cl 0.08137095713657 0.07241987191628 0.92163517387065 35.453 *16 Cl 0.39287153530615 0.41730392322231 0.57784530219341 35.453 17 Cl 0.50818624987345 0.01990359698465 0.25005302870628 35.453 18 Cl 0.58269607677769 0.60712846469385 0.92215469780659 35.453 19 Cl 0.92758012808372 0.91862904286343 0.57836482612935 35.453 20 Cl 0.83943828634245 0.31503585589284 0.92214646227619 35.453 21 Cl 0.15077094217376 0.65974535594350 0.57836431789835 35.453 22 Cl 0.24187385188374 0.23016177194669 0.25004871742984 35.453 23 Cl 0.75812614811626 0.76983822805332 0.74995128257016 35.453 24 Cl 0.84922905782624 0.34025464405650 0.42163568210165 35.453 25 Cl 0.16056171365755 0.68496414410716 0.07785353772381 35.453 26 Cl 0.07241987191628 0.08137095713657 0.42163517387065 35.453 27 Cl 0.41730392322231 0.39287153530615 0.07784530219341 35.453 28 Cl 0.49181375012655 0.98009640301535 0.74994697129372 35.453 29 Cl 0.60712846469385 0.58269607677769 0.42215469780659 35.453 30 Cl 0.91862904286343 0.92758012808372 0.07836482612935 35.453 31 Cl 0.31503585589284 0.83943828634245 0.42214646227619 35.453 32 Cl 0.65974535594351 0.15077094217376 0.07836431789835 35.453 33 Cl 0.76983822805332 0.75812614811626 0.24995128257016 35.453 34 Cl 0.98009640301535 0.49181375012655 0.24994697129372 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.743067170000369 0.000000000000000 0.000000000000000 b 0.000000000000000 13.872262119999998 0.000000000000000 c -4.871027543230674 0.000000000000000 14.499532915140266 Atomic positions (fractional): *1 Sr 0.33498157910789 0.12500025560409 0.91998637941642 87.620 > 1 2 Sr 0.33498157910789 0.87499974439591 0.41998637941642 87.620 > 2 *3 Sr 0.50000000000000 0.37500501997809 0.75000000000000 87.620 > 3 4 Sr 0.50000000000000 0.62499498002191 0.25000000000000 87.620 > 4 5 Sr 0.66501842089212 0.12500025560409 0.58001362058358 87.620 > 5 6 Sr 0.66501842089212 0.87499974439591 0.08001362058358 87.620 > 6 7 Sr 0.83498157910788 0.62500025560409 0.91998637941642 87.620 > 1 8 Sr 0.83498157910788 0.37499974439591 0.41998637941642 87.620 > 2 9 Sr 0.00000000000000 0.87500501997809 0.75000000000000 87.620 > 3 10 Sr 0.00000000000000 0.12499498002191 0.25000000000000 87.620 > 4 11 Sr 0.16501842089211 0.62500025560409 0.58001362058358 87.620 > 5 12 Sr 0.16501842089211 0.37499974439591 0.08001362058358 87.620 > 6 *13 La 0.17152028811289 0.12500319448271 0.59304203701258 138.905 > 7 14 La 0.17152028811289 0.87499680551729 0.09304203701258 138.905 > 8 15 La 0.82847971188711 0.12500319448271 0.90695796298742 138.905 > 9 16 La 0.82847971188711 0.87499680551729 0.40695796298742 138.905 > 10 17 La 0.67152028811289 0.62500319448271 0.59304203701258 138.905 > 7 18 La 0.67152028811289 0.37499680551729 0.09304203701258 138.905 > 8 19 La 0.32847971188711 0.62500319448271 0.90695796298742 138.905 > 9 20 La 0.32847971188711 0.37499680551729 0.40695796298742 138.905 > 10 *21 Cl 0.26404492342905 0.24414132644440 0.75005302870628 35.453 > 11 *22 Cl 0.23601781191521 0.00585603996853 0.75004871742984 35.453 > 12 *23 Cl 0.59474185094137 0.25448720688487 0.92163568210165 35.453 > 13 *24 Cl 0.42276292888236 0.73779878477519 0.57785353772381 35.453 > 14 *25 Cl 0.07689541452643 0.99552445738986 0.92163517387065 35.453 > 15 *26 Cl 0.40508772926423 0.01221619395808 0.57784530219341 35.453 > 16 27 Cl 0.26404492342905 0.75585867355560 0.25005302870628 35.453 > 17 28 Cl 0.59491227073577 0.01221619395808 0.92215469780659 35.453 > 18 29 Cl 0.92310458547357 0.99552445738986 0.57836482612935 35.453 > 19 30 Cl 0.57723707111764 0.73779878477519 0.92214646227619 35.453 > 20 31 Cl 0.40525814905863 0.25448720688487 0.57836431789835 35.453 > 21 32 Cl 0.23601781191521 0.99414396003147 0.25004871742984 35.453 > 22 33 Cl 0.76398218808479 0.00585603996853 0.74995128257016 35.453 > 23 34 Cl 0.59474185094137 0.74551279311513 0.42163568210165 35.453 > 24 35 Cl 0.42276292888236 0.26220121522481 0.07785353772381 35.453 > 25 36 Cl 0.07689541452643 0.00447554261014 0.42163517387065 35.453 > 26 37 Cl 0.40508772926423 0.98778380604192 0.07784530219341 35.453 > 27 38 Cl 0.73595507657095 0.24414132644440 0.74994697129372 35.453 > 28 39 Cl 0.59491227073577 0.98778380604192 0.42215469780659 35.453 > 29 40 Cl 0.92310458547357 0.00447554261014 0.07836482612935 35.453 > 30 41 Cl 0.57723707111764 0.26220121522481 0.42214646227619 35.453 > 31 42 Cl 0.40525814905863 0.74551279311513 0.07836431789835 35.453 > 32 43 Cl 0.76398218808479 0.99414396003147 0.24995128257016 35.453 > 33 44 Cl 0.73595507657095 0.75585867355560 0.24994697129372 35.453 > 34 45 Cl 0.76404492342905 0.74414132644440 0.75005302870628 35.453 > 11 46 Cl 0.73601781191521 0.50585603996853 0.75004871742984 35.453 > 12 47 Cl 0.09474185094137 0.75448720688487 0.92163568210165 35.453 > 13 48 Cl 0.92276292888236 0.23779878477519 0.57785353772381 35.453 > 14 49 Cl 0.57689541452643 0.49552445738986 0.92163517387065 35.453 > 15 50 Cl 0.90508772926423 0.51221619395808 0.57784530219341 35.453 > 16 51 Cl 0.76404492342905 0.25585867355560 0.25005302870628 35.453 > 17 52 Cl 0.09491227073577 0.51221619395808 0.92215469780659 35.453 > 18 53 Cl 0.42310458547357 0.49552445738986 0.57836482612935 35.453 > 19 54 Cl 0.07723707111764 0.23779878477519 0.92214646227619 35.453 > 20 55 Cl 0.90525814905863 0.75448720688487 0.57836431789835 35.453 > 21 56 Cl 0.73601781191521 0.49414396003147 0.25004871742984 35.453 > 22 57 Cl 0.26398218808479 0.50585603996853 0.74995128257016 35.453 > 23 58 Cl 0.09474185094137 0.24551279311513 0.42163568210165 35.453 > 24 59 Cl 0.92276292888236 0.76220121522481 0.07785353772381 35.453 > 25 60 Cl 0.57689541452643 0.50447554261014 0.42163517387065 35.453 > 26 61 Cl 0.90508772926423 0.48778380604192 0.07784530219341 35.453 > 27 62 Cl 0.23595507657095 0.74414132644440 0.74994697129372 35.453 > 28 63 Cl 0.09491227073577 0.48778380604192 0.42215469780659 35.453 > 29 64 Cl 0.42310458547357 0.50447554261014 0.07836482612935 35.453 > 30 65 Cl 0.07723707111764 0.76220121522481 0.42214646227619 35.453 > 31 66 Cl 0.90525814905863 0.24551279311513 0.07836431789835 35.453 > 32 67 Cl 0.26398218808479 0.49414396003147 0.24995128257016 35.453 > 33 68 Cl 0.23595507657095 0.25585867355560 0.24994697129372 35.453 > 34 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.486134340000739 0.000000000000000 0.000000000000000 b 0.000000000000000 13.872262119999998 0.000000000000000 c -4.871027543230674 0.000000000000000 14.499532915140266 Atomic positions (fractional): *1 Sr 0.16749078955394 0.12500025560409 0.91998637941642 87.620 > 1 2 Sr 0.66749078955394 0.12500025560409 0.91998637941642 87.620 > 1 3 Sr 0.16749078955394 0.87499974439591 0.41998637941642 87.620 > 2 4 Sr 0.66749078955394 0.87499974439591 0.41998637941642 87.620 > 2 *5 Sr 0.25000000000000 0.37500501997809 0.75000000000000 87.620 > 3 6 Sr 0.75000000000000 0.37500501997809 0.75000000000000 87.620 > 3 7 Sr 0.25000000000000 0.62499498002191 0.25000000000000 87.620 > 4 8 Sr 0.75000000000000 0.62499498002191 0.25000000000000 87.620 > 4 9 Sr 0.33250921044606 0.12500025560409 0.58001362058358 87.620 > 5 10 Sr 0.83250921044606 0.12500025560409 0.58001362058358 87.620 > 5 11 Sr 0.33250921044606 0.87499974439591 0.08001362058358 87.620 > 6 12 Sr 0.83250921044606 0.87499974439591 0.08001362058358 87.620 > 6 13 Sr 0.41749078955394 0.62500025560409 0.91998637941642 87.620 > 1 14 Sr 0.91749078955394 0.62500025560409 0.91998637941642 87.620 > 1 15 Sr 0.41749078955394 0.37499974439591 0.41998637941642 87.620 > 2 16 Sr 0.91749078955394 0.37499974439591 0.41998637941642 87.620 > 2 17 Sr 0.00000000000000 0.87500501997809 0.75000000000000 87.620 > 3 18 Sr 0.50000000000000 0.87500501997809 0.75000000000000 87.620 > 3 19 Sr 0.00000000000000 0.12499498002191 0.25000000000000 87.620 > 4 20 Sr 0.50000000000000 0.12499498002191 0.25000000000000 87.620 > 4 21 Sr 0.08250921044606 0.62500025560409 0.58001362058358 87.620 > 5 22 Sr 0.58250921044606 0.62500025560409 0.58001362058358 87.620 > 5 23 Sr 0.08250921044606 0.37499974439591 0.08001362058358 87.620 > 6 24 Sr 0.58250921044606 0.37499974439591 0.08001362058358 87.620 > 6 *25 La 0.08576014405645 0.12500319448271 0.59304203701258 138.905 > 7 26 La 0.58576014405645 0.12500319448271 0.59304203701258 138.905 > 7 27 La 0.08576014405645 0.87499680551729 0.09304203701258 138.905 > 8 28 La 0.58576014405645 0.87499680551729 0.09304203701258 138.905 > 8 29 La 0.41423985594355 0.12500319448271 0.90695796298742 138.905 > 9 30 La 0.91423985594355 0.12500319448271 0.90695796298742 138.905 > 9 31 La 0.41423985594355 0.87499680551729 0.40695796298742 138.905 > 10 32 La 0.91423985594355 0.87499680551729 0.40695796298742 138.905 > 10 33 La 0.33576014405645 0.62500319448271 0.59304203701258 138.905 > 7 34 La 0.83576014405645 0.62500319448271 0.59304203701258 138.905 > 7 35 La 0.33576014405645 0.37499680551729 0.09304203701258 138.905 > 8 36 La 0.83576014405645 0.37499680551729 0.09304203701258 138.905 > 8 37 La 0.16423985594355 0.62500319448271 0.90695796298742 138.905 > 9 38 La 0.66423985594355 0.62500319448271 0.90695796298742 138.905 > 9 39 La 0.16423985594355 0.37499680551729 0.40695796298742 138.905 > 10 40 La 0.66423985594355 0.37499680551729 0.40695796298742 138.905 > 10 *41 Cl 0.13202246171453 0.24414132644440 0.75005302870628 35.453 > 11 42 Cl 0.63202246171453 0.24414132644440 0.75005302870628 35.453 > 11 *43 Cl 0.11800890595761 0.00585603996853 0.75004871742984 35.453 > 12 44 Cl 0.61800890595761 0.00585603996853 0.75004871742984 35.453 > 12 *45 Cl 0.29737092547068 0.25448720688487 0.92163568210165 35.453 > 13 46 Cl 0.79737092547068 0.25448720688487 0.92163568210165 35.453 > 13 *47 Cl 0.21138146444118 0.73779878477519 0.57785353772381 35.453 > 14 48 Cl 0.71138146444118 0.73779878477519 0.57785353772381 35.453 > 14 *49 Cl 0.03844770726321 0.99552445738986 0.92163517387065 35.453 > 15 50 Cl 0.53844770726321 0.99552445738986 0.92163517387065 35.453 > 15 *51 Cl 0.20254386463212 0.01221619395808 0.57784530219341 35.453 > 16 52 Cl 0.70254386463212 0.01221619395808 0.57784530219341 35.453 > 16 53 Cl 0.13202246171453 0.75585867355560 0.25005302870628 35.453 > 17 54 Cl 0.63202246171453 0.75585867355560 0.25005302870628 35.453 > 17 55 Cl 0.29745613536788 0.01221619395808 0.92215469780659 35.453 > 18 56 Cl 0.79745613536788 0.01221619395808 0.92215469780659 35.453 > 18 57 Cl 0.46155229273679 0.99552445738986 0.57836482612935 35.453 > 19 58 Cl 0.96155229273679 0.99552445738986 0.57836482612935 35.453 > 19 59 Cl 0.28861853555882 0.73779878477519 0.92214646227619 35.453 > 20 60 Cl 0.78861853555882 0.73779878477519 0.92214646227619 35.453 > 20 61 Cl 0.20262907452932 0.25448720688487 0.57836431789835 35.453 > 21 62 Cl 0.70262907452932 0.25448720688487 0.57836431789835 35.453 > 21 63 Cl 0.11800890595761 0.99414396003147 0.25004871742984 35.453 > 22 64 Cl 0.61800890595761 0.99414396003147 0.25004871742984 35.453 > 22 65 Cl 0.38199109404239 0.00585603996853 0.74995128257016 35.453 > 23 66 Cl 0.88199109404239 0.00585603996853 0.74995128257016 35.453 > 23 67 Cl 0.29737092547068 0.74551279311513 0.42163568210165 35.453 > 24 68 Cl 0.79737092547068 0.74551279311513 0.42163568210165 35.453 > 24 69 Cl 0.21138146444118 0.26220121522481 0.07785353772381 35.453 > 25 70 Cl 0.71138146444118 0.26220121522481 0.07785353772381 35.453 > 25 71 Cl 0.03844770726321 0.00447554261014 0.42163517387065 35.453 > 26 72 Cl 0.53844770726321 0.00447554261014 0.42163517387065 35.453 > 26 73 Cl 0.20254386463212 0.98778380604192 0.07784530219341 35.453 > 27 74 Cl 0.70254386463212 0.98778380604192 0.07784530219341 35.453 > 27 75 Cl 0.36797753828547 0.24414132644440 0.74994697129372 35.453 > 28 76 Cl 0.86797753828547 0.24414132644440 0.74994697129372 35.453 > 28 77 Cl 0.29745613536788 0.98778380604192 0.42215469780659 35.453 > 29 78 Cl 0.79745613536788 0.98778380604192 0.42215469780659 35.453 > 29 79 Cl 0.46155229273679 0.00447554261014 0.07836482612935 35.453 > 30 80 Cl 0.96155229273679 0.00447554261014 0.07836482612935 35.453 > 30 81 Cl 0.28861853555882 0.26220121522481 0.42214646227619 35.453 > 31 82 Cl 0.78861853555882 0.26220121522481 0.42214646227619 35.453 > 31 83 Cl 0.20262907452932 0.74551279311513 0.07836431789835 35.453 > 32 84 Cl 0.70262907452932 0.74551279311513 0.07836431789835 35.453 > 32 85 Cl 0.38199109404239 0.99414396003147 0.24995128257016 35.453 > 33 86 Cl 0.88199109404239 0.99414396003147 0.24995128257016 35.453 > 33 87 Cl 0.36797753828547 0.75585867355560 0.24994697129372 35.453 > 34 88 Cl 0.86797753828547 0.75585867355560 0.24994697129372 35.453 > 34 89 Cl 0.38202246171453 0.74414132644440 0.75005302870628 35.453 > 11 90 Cl 0.88202246171453 0.74414132644440 0.75005302870628 35.453 > 11 91 Cl 0.36800890595761 0.50585603996853 0.75004871742984 35.453 > 12 92 Cl 0.86800890595761 0.50585603996853 0.75004871742984 35.453 > 12 93 Cl 0.04737092547068 0.75448720688487 0.92163568210165 35.453 > 13 94 Cl 0.54737092547068 0.75448720688487 0.92163568210165 35.453 > 13 95 Cl 0.46138146444118 0.23779878477519 0.57785353772381 35.453 > 14 96 Cl 0.96138146444118 0.23779878477519 0.57785353772381 35.453 > 14 97 Cl 0.28844770726321 0.49552445738986 0.92163517387065 35.453 > 15 98 Cl 0.78844770726321 0.49552445738986 0.92163517387065 35.453 > 15 99 Cl 0.45254386463212 0.51221619395808 0.57784530219341 35.453 > 16 100 Cl 0.95254386463212 0.51221619395808 0.57784530219341 35.453 > 16 101 Cl 0.38202246171453 0.25585867355560 0.25005302870628 35.453 > 17 102 Cl 0.88202246171453 0.25585867355560 0.25005302870628 35.453 > 17 103 Cl 0.04745613536788 0.51221619395808 0.92215469780659 35.453 > 18 104 Cl 0.54745613536788 0.51221619395808 0.92215469780659 35.453 > 18 105 Cl 0.21155229273679 0.49552445738986 0.57836482612935 35.453 > 19 106 Cl 0.71155229273679 0.49552445738986 0.57836482612935 35.453 > 19 107 Cl 0.03861853555882 0.23779878477519 0.92214646227619 35.453 > 20 108 Cl 0.53861853555882 0.23779878477519 0.92214646227619 35.453 > 20 109 Cl 0.45262907452932 0.75448720688487 0.57836431789835 35.453 > 21 110 Cl 0.95262907452932 0.75448720688487 0.57836431789835 35.453 > 21 111 Cl 0.36800890595761 0.49414396003147 0.25004871742984 35.453 > 22 112 Cl 0.86800890595761 0.49414396003147 0.25004871742984 35.453 > 22 113 Cl 0.13199109404239 0.50585603996853 0.74995128257016 35.453 > 23 114 Cl 0.63199109404239 0.50585603996853 0.74995128257016 35.453 > 23 115 Cl 0.04737092547068 0.24551279311513 0.42163568210165 35.453 > 24 116 Cl 0.54737092547068 0.24551279311513 0.42163568210165 35.453 > 24 117 Cl 0.46138146444118 0.76220121522481 0.07785353772381 35.453 > 25 118 Cl 0.96138146444118 0.76220121522481 0.07785353772381 35.453 > 25 119 Cl 0.28844770726321 0.50447554261014 0.42163517387065 35.453 > 26 120 Cl 0.78844770726321 0.50447554261014 0.42163517387065 35.453 > 26 121 Cl 0.45254386463212 0.48778380604192 0.07784530219341 35.453 > 27 122 Cl 0.95254386463212 0.48778380604192 0.07784530219341 35.453 > 27 123 Cl 0.11797753828547 0.74414132644440 0.74994697129372 35.453 > 28 124 Cl 0.61797753828547 0.74414132644440 0.74994697129372 35.453 > 28 125 Cl 0.04745613536788 0.48778380604192 0.42215469780659 35.453 > 29 126 Cl 0.54745613536788 0.48778380604192 0.42215469780659 35.453 > 29 127 Cl 0.21155229273679 0.50447554261014 0.07836482612935 35.453 > 30 128 Cl 0.71155229273679 0.50447554261014 0.07836482612935 35.453 > 30 129 Cl 0.03861853555882 0.76220121522481 0.42214646227619 35.453 > 31 130 Cl 0.53861853555882 0.76220121522481 0.42214646227619 35.453 > 31 131 Cl 0.45262907452932 0.24551279311513 0.07836431789835 35.453 > 32 132 Cl 0.95262907452932 0.24551279311513 0.07836431789835 35.453 > 32 133 Cl 0.13199109404239 0.49414396003147 0.24995128257016 35.453 > 33 134 Cl 0.63199109404239 0.49414396003147 0.24995128257016 35.453 > 33 135 Cl 0.11797753828547 0.25585867355560 0.24994697129372 35.453 > 34 136 Cl 0.61797753828547 0.25585867355560 0.24994697129372 35.453 > 34 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2167363 0.0000000 -0.0026001 0.0000000 3.1717850 0.0000000 -0.0025975 0.0000000 3.2207423 -------------------------- Born effective charges -------------------------- 1 Sr 2.7200492 0.1048731 -0.0013483 0.1403255 2.3909225 0.0000918 -0.0016781 -0.0001471 2.5720674 2 Sr 2.7200492 -0.1048731 -0.0013483 -0.1403255 2.3909225 -0.0000918 -0.0016781 0.0001471 2.5720674 3 Sr 2.2991681 0.0000000 -0.0012892 -0.0000000 2.8215029 0.0000000 -0.0020759 0.0000000 2.5522159 4 Sr 2.2991681 0.0000000 -0.0012892 -0.0000000 2.8215029 0.0000000 -0.0020759 0.0000000 2.5522159 5 Sr 2.7200492 -0.1048731 -0.0013483 -0.1403255 2.3909225 -0.0000918 -0.0016781 0.0001471 2.5720674 6 Sr 2.7200492 0.1048731 -0.0013483 0.1403255 2.3909225 0.0000918 -0.0016781 -0.0001471 2.5720674 7 La 3.9690667 0.1278569 -0.0008131 0.1244733 3.8731263 -0.0003423 -0.0030974 0.0011755 3.9876987 8 La 3.9690667 -0.1278569 -0.0008131 -0.1244733 3.8731263 0.0003423 -0.0030974 -0.0011755 3.9876987 9 La 3.9690667 -0.1278569 -0.0008131 -0.1244733 3.8731263 0.0003423 -0.0030974 -0.0011755 3.9876987 10 La 3.9690667 0.1278569 -0.0008131 0.1244733 3.8731263 -0.0003423 -0.0030974 0.0011755 3.9876987 11 Cl -0.8635717 -0.3999319 -0.0795983 -0.3967535 -1.2420026 -0.2759420 -0.0785048 -0.3231359 -1.7247440 12 Cl -0.8639439 -0.4003067 0.0811265 -0.3967290 -1.2420928 0.2760405 0.0813843 0.3238460 -1.7265314 13 Cl -1.2528969 0.2850230 0.0617311 0.2661596 -1.3492731 -0.2710467 0.0001128 -0.1943491 -1.3514620 14 Cl -1.8020736 0.2996388 -0.1213122 0.2915669 -1.2461437 0.3979495 -0.0560285 0.3466753 -0.8410747 15 Cl -1.2539503 0.2848194 -0.0597642 0.2658579 -1.3492092 0.2707925 0.0023060 0.1936465 -1.3518708 16 Cl -1.8022635 0.3003547 0.1206231 0.2918073 -1.2460788 -0.3979013 0.0565436 -0.3470029 -0.8401912 17 Cl -0.8635717 0.3999319 -0.0795983 0.3967535 -1.2420026 0.2759420 -0.0785048 0.3231359 -1.7247440 18 Cl -1.8022635 -0.3003547 0.1206231 -0.2918073 -1.2460788 0.3979013 0.0565436 0.3470029 -0.8401912 19 Cl -1.2539503 -0.2848194 -0.0597642 -0.2658579 -1.3492092 -0.2707925 0.0023060 -0.1936465 -1.3518708 20 Cl -1.8020736 -0.2996388 -0.1213122 -0.2915669 -1.2461437 -0.3979495 -0.0560285 -0.3466753 -0.8410747 21 Cl -1.2528969 -0.2850230 0.0617311 -0.2661596 -1.3492731 0.2710467 0.0001128 0.1943491 -1.3514620 22 Cl -0.8639439 0.4003067 0.0811265 0.3967290 -1.2420928 -0.2760405 0.0813843 -0.3238460 -1.7265314 23 Cl -0.8639439 0.4003067 0.0811265 0.3967290 -1.2420928 -0.2760405 0.0813843 -0.3238460 -1.7265314 24 Cl -1.2528969 -0.2850230 0.0617311 -0.2661596 -1.3492731 0.2710467 0.0001128 0.1943491 -1.3514620 25 Cl -1.8020736 -0.2996388 -0.1213122 -0.2915669 -1.2461437 -0.3979495 -0.0560285 -0.3466753 -0.8410747 26 Cl -1.2539503 -0.2848194 -0.0597642 -0.2658579 -1.3492092 -0.2707925 0.0023060 -0.1936465 -1.3518708 27 Cl -1.8022635 -0.3003547 0.1206231 -0.2918073 -1.2460788 0.3979013 0.0565436 0.3470029 -0.8401912 28 Cl -0.8635717 0.3999319 -0.0795983 0.3967535 -1.2420026 0.2759420 -0.0785048 0.3231359 -1.7247440 29 Cl -1.8022635 0.3003547 0.1206231 0.2918073 -1.2460788 -0.3979013 0.0565436 -0.3470029 -0.8401912 30 Cl -1.2539503 0.2848194 -0.0597642 0.2658579 -1.3492092 0.2707925 0.0023060 0.1936465 -1.3518708 31 Cl -1.8020736 0.2996388 -0.1213122 0.2915669 -1.2461437 0.3979495 -0.0560285 0.3466753 -0.8410747 32 Cl -1.2528969 0.2850230 0.0617311 0.2661596 -1.3492731 -0.2710467 0.0001128 -0.1943491 -1.3514620 33 Cl -0.8639439 -0.4003067 0.0811265 -0.3967290 -1.2420928 0.2760405 0.0813843 0.3238460 -1.7265314 34 Cl -0.8635717 -0.3999319 -0.0795983 -0.3967535 -1.2420026 -0.2759420 -0.0785048 -0.3231359 -1.7247440 ---------------------------------------------------------------------------- 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: 408/408 Permutation basis: 26562/26562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5356 Number of blocks in projector: 5356 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: 1158 Use submatrix version of eigh solver. (1) Block: 500 / 1158 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1158 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 1158 / 1158 (1) 150 eigenvectors found. (1) Complementary block size: 38 (1) Compute compressed projector. (1) Use standard solver. (1) 21 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1154 Use submatrix version of eigh solver. (1) Block: 500 / 1154 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1000 / 1154 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1154 / 1154 (1) 140 eigenvectors found. (1) Complementary block size: 46 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1154 Use submatrix version of eigh solver. (1) Block: 500 / 1154 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1000 / 1154 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1154 / 1154 (1) 140 eigenvectors found. (1) Complementary block size: 46 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 630 Use submatrix version of eigh solver. (1) Block: 500 / 630 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 243 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 630 / 630 (1) 121 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 630 Use submatrix version of eigh solver. (1) Block: 500 / 630 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 243 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 630 / 630 (1) 121 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 630 Use submatrix version of eigh solver. (1) Block: 500 / 630 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 243 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 630 / 630 (1) 121 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5356, 5280), data: False |-- (630, 621), data: False |-- (630, 9), data: (630, 18) @ (18, 9) |-- (130, 121), data: True |-- (500, 491), data: False |-- (500, 7), data: (500, 16) @ (16, 7) |-- (250, 243), data: True |-- (250, 241), data: True |-- (630, 621), data: False |-- (630, 9), data: (630, 18) @ (18, 9) |-- (130, 121), data: True |-- (500, 491), data: False |-- (500, 7), data: (500, 16) @ (16, 7) |-- (250, 243), data: True |-- (250, 241), data: True |-- (630, 621), data: False |-- (630, 9), data: (630, 18) @ (18, 9) |-- (130, 121), data: True |-- (500, 491), data: False |-- (500, 7), data: (500, 16) @ (16, 7) |-- (250, 243), data: True |-- (250, 241), data: True |-- (1154, 1138), data: False |-- (1154, 30), data: (1154, 46) @ (46, 30) |-- (154, 140), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 236), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1154, 1138), data: False |-- (1154, 30), data: (1154, 46) @ (46, 30) |-- (154, 140), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 236), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1158, 1141), data: False |-- (1158, 21), data: (1158, 38) @ (38, 21) |-- (158, 150), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 136 / 136 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 1040 - Time: 1.711 Solver_block: 200 / 1040 - Time: 1.521 Solver_block: 300 / 1040 - Time: 1.512 Solver_block: 400 / 1040 - Time: 1.515 Solver_block: 500 / 1040 - Time: 1.518 Solver_block: 600 / 1040 - Time: 1.515 Solver_block: 700 / 1040 - Time: 1.515 Solver_block: 800 / 1040 - Time: 1.514 Solver_block: 900 / 1040 - Time: 1.516 Solver_block: 1000 / 1040 - Time: 1.517 Solver_block: 1040 / 1040 - Time: 0.791 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 16.566 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 408/408 Permutation basis: 26562/26562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5356 Number of blocks in projector: 5356 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: 1158 Use submatrix version of eigh solver. (1) Block: 500 / 1158 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1158 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 1158 / 1158 (1) 150 eigenvectors found. (1) Complementary block size: 38 (1) Compute compressed projector. (1) Use standard solver. (1) 21 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1154 Use submatrix version of eigh solver. (1) Block: 500 / 1154 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1000 / 1154 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1154 / 1154 (1) 140 eigenvectors found. (1) Complementary block size: 46 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1154 Use submatrix version of eigh solver. (1) Block: 500 / 1154 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1000 / 1154 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1154 / 1154 (1) 140 eigenvectors found. (1) Complementary block size: 46 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 630 Use submatrix version of eigh solver. (1) Block: 500 / 630 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 243 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 630 / 630 (1) 121 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 630 Use submatrix version of eigh solver. (1) Block: 500 / 630 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 243 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 630 / 630 (1) 121 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 630 Use submatrix version of eigh solver. (1) Block: 500 / 630 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 243 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 630 / 630 (1) 121 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5356, 5280), data: False |-- (630, 621), data: False |-- (630, 9), data: (630, 18) @ (18, 9) |-- (130, 121), data: True |-- (500, 491), data: False |-- (500, 7), data: (500, 16) @ (16, 7) |-- (250, 243), data: True |-- (250, 241), data: True |-- (630, 621), data: False |-- (630, 9), data: (630, 18) @ (18, 9) |-- (130, 121), data: True |-- (500, 491), data: False |-- (500, 7), data: (500, 16) @ (16, 7) |-- (250, 243), data: True |-- (250, 241), data: True |-- (630, 621), data: False |-- (630, 9), data: (630, 18) @ (18, 9) |-- (130, 121), data: True |-- (500, 491), data: False |-- (500, 7), data: (500, 16) @ (16, 7) |-- (250, 243), data: True |-- (250, 241), data: True |-- (1154, 1138), data: False |-- (1154, 30), data: (1154, 46) @ (46, 30) |-- (154, 140), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 236), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1154, 1138), data: False |-- (1154, 30), data: (1154, 46) @ (46, 30) |-- (154, 140), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 236), data: True |-- (250, 236), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1158, 1141), data: False |-- (1158, 21), data: (1158, 38) @ (38, 21) |-- (158, 150), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 01:09:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:09:30]------------------------- 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: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.871533585000185 -6.936131059999999 0.000000000000000 b 4.871533585000185 6.936131059999999 0.000000000000000 c -4.871027543230674 0.000000000000000 14.499532915140266 Atomic positions (fractional): 1 Sr 0.20998132350380 0.45998183471198 0.91998637941642 87.620 2 Sr 0.45998183471198 0.20998132350380 0.41998637941642 87.620 3 Sr 0.12499498002191 0.87500501997809 0.75000000000000 87.620 4 Sr 0.87500501997809 0.12499498002191 0.25000000000000 87.620 5 Sr 0.54001816528803 0.79001867649621 0.58001362058358 87.620 6 Sr 0.79001867649621 0.54001816528802 0.08001362058358 87.620 7 La 0.04651709363018 0.29652348259560 0.59304203701258 138.905 8 La 0.29652348259560 0.04651709363018 0.09304203701258 138.905 9 La 0.70347651740440 0.95348290636982 0.90695796298742 138.905 10 La 0.95348290636982 0.70347651740440 0.40695796298742 138.905 11 Cl 0.01990359698465 0.50818624987345 0.75005302870628 35.453 12 Cl 0.23016177194669 0.24187385188374 0.75004871742984 35.453 13 Cl 0.34025464405650 0.84922905782624 0.92163568210165 35.453 14 Cl 0.68496414410716 0.16056171365755 0.57785353772381 35.453 15 Cl 0.08137095713657 0.07241987191628 0.92163517387065 35.453 16 Cl 0.39287153530615 0.41730392322231 0.57784530219341 35.453 17 Cl 0.50818624987345 0.01990359698465 0.25005302870628 35.453 18 Cl 0.58269607677769 0.60712846469385 0.92215469780659 35.453 19 Cl 0.92758012808372 0.91862904286343 0.57836482612935 35.453 20 Cl 0.83943828634245 0.31503585589284 0.92214646227619 35.453 21 Cl 0.15077094217376 0.65974535594350 0.57836431789835 35.453 22 Cl 0.24187385188374 0.23016177194669 0.25004871742984 35.453 23 Cl 0.75812614811626 0.76983822805332 0.74995128257016 35.453 24 Cl 0.84922905782624 0.34025464405650 0.42163568210165 35.453 25 Cl 0.16056171365755 0.68496414410716 0.07785353772381 35.453 26 Cl 0.07241987191628 0.08137095713657 0.42163517387065 35.453 27 Cl 0.41730392322231 0.39287153530615 0.07784530219341 35.453 28 Cl 0.49181375012655 0.98009640301535 0.74994697129372 35.453 29 Cl 0.60712846469385 0.58269607677769 0.42215469780659 35.453 30 Cl 0.91862904286343 0.92758012808372 0.07836482612935 35.453 31 Cl 0.31503585589284 0.83943828634245 0.42214646227619 35.453 32 Cl 0.65974535594351 0.15077094217376 0.07836431789835 35.453 33 Cl 0.76983822805332 0.75812614811626 0.24995128257016 35.453 34 Cl 0.98009640301535 0.49181375012655 0.24994697129372 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.486134340000739 0.000000000000000 0.000000000000000 b 0.000000000000000 13.872262119999998 0.000000000000000 c -4.871027543230674 0.000000000000000 14.499532915140266 Atomic positions (fractional): 1 Sr 0.16749078955394 0.12500025560409 0.91998637941642 87.620 > 1 2 Sr 0.66749078955394 0.12500025560409 0.91998637941642 87.620 > 1 3 Sr 0.16749078955394 0.87499974439591 0.41998637941642 87.620 > 3 4 Sr 0.66749078955394 0.87499974439591 0.41998637941642 87.620 > 3 5 Sr 0.25000000000000 0.37500501997809 0.75000000000000 87.620 > 5 6 Sr 0.75000000000000 0.37500501997809 0.75000000000000 87.620 > 5 7 Sr 0.25000000000000 0.62499498002191 0.25000000000000 87.620 > 7 8 Sr 0.75000000000000 0.62499498002191 0.25000000000000 87.620 > 7 9 Sr 0.33250921044606 0.12500025560409 0.58001362058358 87.620 > 9 10 Sr 0.83250921044606 0.12500025560409 0.58001362058358 87.620 > 9 11 Sr 0.33250921044606 0.87499974439591 0.08001362058358 87.620 > 11 12 Sr 0.83250921044606 0.87499974439591 0.08001362058358 87.620 > 11 13 Sr 0.41749078955394 0.62500025560409 0.91998637941642 87.620 > 1 14 Sr 0.91749078955394 0.62500025560409 0.91998637941642 87.620 > 1 15 Sr 0.41749078955394 0.37499974439591 0.41998637941642 87.620 > 3 16 Sr 0.91749078955394 0.37499974439591 0.41998637941642 87.620 > 3 17 Sr 0.00000000000000 0.87500501997809 0.75000000000000 87.620 > 5 18 Sr 0.50000000000000 0.87500501997809 0.75000000000000 87.620 > 5 19 Sr 0.00000000000000 0.12499498002191 0.25000000000000 87.620 > 7 20 Sr 0.50000000000000 0.12499498002191 0.25000000000000 87.620 > 7 21 Sr 0.08250921044606 0.62500025560409 0.58001362058358 87.620 > 9 22 Sr 0.58250921044606 0.62500025560409 0.58001362058358 87.620 > 9 23 Sr 0.08250921044606 0.37499974439591 0.08001362058358 87.620 > 11 24 Sr 0.58250921044606 0.37499974439591 0.08001362058358 87.620 > 11 25 La 0.08576014405645 0.12500319448271 0.59304203701258 138.905 > 25 26 La 0.58576014405645 0.12500319448271 0.59304203701258 138.905 > 25 27 La 0.08576014405645 0.87499680551729 0.09304203701258 138.905 > 27 28 La 0.58576014405645 0.87499680551729 0.09304203701258 138.905 > 27 29 La 0.41423985594355 0.12500319448271 0.90695796298742 138.905 > 29 30 La 0.91423985594355 0.12500319448271 0.90695796298742 138.905 > 29 31 La 0.41423985594355 0.87499680551729 0.40695796298742 138.905 > 31 32 La 0.91423985594355 0.87499680551729 0.40695796298742 138.905 > 31 33 La 0.33576014405645 0.62500319448271 0.59304203701258 138.905 > 25 34 La 0.83576014405645 0.62500319448271 0.59304203701258 138.905 > 25 35 La 0.33576014405645 0.37499680551729 0.09304203701258 138.905 > 27 36 La 0.83576014405645 0.37499680551729 0.09304203701258 138.905 > 27 37 La 0.16423985594355 0.62500319448271 0.90695796298742 138.905 > 29 38 La 0.66423985594355 0.62500319448271 0.90695796298742 138.905 > 29 39 La 0.16423985594355 0.37499680551729 0.40695796298742 138.905 > 31 40 La 0.66423985594355 0.37499680551729 0.40695796298742 138.905 > 31 41 Cl 0.13202246171453 0.24414132644440 0.75005302870628 35.453 > 41 42 Cl 0.63202246171453 0.24414132644440 0.75005302870628 35.453 > 41 43 Cl 0.11800890595761 0.00585603996853 0.75004871742984 35.453 > 43 44 Cl 0.61800890595761 0.00585603996853 0.75004871742984 35.453 > 43 45 Cl 0.29737092547068 0.25448720688487 0.92163568210165 35.453 > 45 46 Cl 0.79737092547068 0.25448720688487 0.92163568210165 35.453 > 45 47 Cl 0.21138146444118 0.73779878477519 0.57785353772381 35.453 > 47 48 Cl 0.71138146444118 0.73779878477519 0.57785353772381 35.453 > 47 49 Cl 0.03844770726321 0.99552445738986 0.92163517387065 35.453 > 49 50 Cl 0.53844770726321 0.99552445738986 0.92163517387065 35.453 > 49 51 Cl 0.20254386463212 0.01221619395808 0.57784530219341 35.453 > 51 52 Cl 0.70254386463212 0.01221619395808 0.57784530219341 35.453 > 51 53 Cl 0.13202246171453 0.75585867355560 0.25005302870628 35.453 > 53 54 Cl 0.63202246171453 0.75585867355560 0.25005302870628 35.453 > 53 55 Cl 0.29745613536788 0.01221619395808 0.92215469780659 35.453 > 55 56 Cl 0.79745613536788 0.01221619395808 0.92215469780659 35.453 > 55 57 Cl 0.46155229273679 0.99552445738986 0.57836482612935 35.453 > 57 58 Cl 0.96155229273679 0.99552445738986 0.57836482612935 35.453 > 57 59 Cl 0.28861853555882 0.73779878477519 0.92214646227619 35.453 > 59 60 Cl 0.78861853555882 0.73779878477519 0.92214646227619 35.453 > 59 61 Cl 0.20262907452932 0.25448720688487 0.57836431789835 35.453 > 61 62 Cl 0.70262907452932 0.25448720688487 0.57836431789835 35.453 > 61 63 Cl 0.11800890595761 0.99414396003147 0.25004871742984 35.453 > 63 64 Cl 0.61800890595761 0.99414396003147 0.25004871742984 35.453 > 63 65 Cl 0.38199109404239 0.00585603996853 0.74995128257016 35.453 > 65 66 Cl 0.88199109404239 0.00585603996853 0.74995128257016 35.453 > 65 67 Cl 0.29737092547068 0.74551279311513 0.42163568210165 35.453 > 67 68 Cl 0.79737092547068 0.74551279311513 0.42163568210165 35.453 > 67 69 Cl 0.21138146444118 0.26220121522481 0.07785353772381 35.453 > 69 70 Cl 0.71138146444118 0.26220121522481 0.07785353772381 35.453 > 69 71 Cl 0.03844770726321 0.00447554261014 0.42163517387065 35.453 > 71 72 Cl 0.53844770726321 0.00447554261014 0.42163517387065 35.453 > 71 73 Cl 0.20254386463212 0.98778380604192 0.07784530219341 35.453 > 73 74 Cl 0.70254386463212 0.98778380604192 0.07784530219341 35.453 > 73 75 Cl 0.36797753828547 0.24414132644440 0.74994697129372 35.453 > 75 76 Cl 0.86797753828547 0.24414132644440 0.74994697129372 35.453 > 75 77 Cl 0.29745613536788 0.98778380604192 0.42215469780659 35.453 > 77 78 Cl 0.79745613536788 0.98778380604192 0.42215469780659 35.453 > 77 79 Cl 0.46155229273679 0.00447554261014 0.07836482612935 35.453 > 79 80 Cl 0.96155229273679 0.00447554261014 0.07836482612935 35.453 > 79 81 Cl 0.28861853555882 0.26220121522481 0.42214646227619 35.453 > 81 82 Cl 0.78861853555882 0.26220121522481 0.42214646227619 35.453 > 81 83 Cl 0.20262907452932 0.74551279311513 0.07836431789835 35.453 > 83 84 Cl 0.70262907452932 0.74551279311513 0.07836431789835 35.453 > 83 85 Cl 0.38199109404239 0.99414396003147 0.24995128257016 35.453 > 85 86 Cl 0.88199109404239 0.99414396003147 0.24995128257016 35.453 > 85 87 Cl 0.36797753828547 0.75585867355560 0.24994697129372 35.453 > 87 88 Cl 0.86797753828547 0.75585867355560 0.24994697129372 35.453 > 87 89 Cl 0.38202246171453 0.74414132644440 0.75005302870628 35.453 > 41 90 Cl 0.88202246171453 0.74414132644440 0.75005302870628 35.453 > 41 91 Cl 0.36800890595761 0.50585603996853 0.75004871742984 35.453 > 43 92 Cl 0.86800890595761 0.50585603996853 0.75004871742984 35.453 > 43 93 Cl 0.04737092547068 0.75448720688487 0.92163568210165 35.453 > 45 94 Cl 0.54737092547068 0.75448720688487 0.92163568210165 35.453 > 45 95 Cl 0.46138146444118 0.23779878477519 0.57785353772381 35.453 > 47 96 Cl 0.96138146444118 0.23779878477519 0.57785353772381 35.453 > 47 97 Cl 0.28844770726321 0.49552445738986 0.92163517387065 35.453 > 49 98 Cl 0.78844770726321 0.49552445738986 0.92163517387065 35.453 > 49 99 Cl 0.45254386463212 0.51221619395808 0.57784530219341 35.453 > 51 100 Cl 0.95254386463212 0.51221619395808 0.57784530219341 35.453 > 51 101 Cl 0.38202246171453 0.25585867355560 0.25005302870628 35.453 > 53 102 Cl 0.88202246171453 0.25585867355560 0.25005302870628 35.453 > 53 103 Cl 0.04745613536788 0.51221619395808 0.92215469780659 35.453 > 55 104 Cl 0.54745613536788 0.51221619395808 0.92215469780659 35.453 > 55 105 Cl 0.21155229273679 0.49552445738986 0.57836482612935 35.453 > 57 106 Cl 0.71155229273679 0.49552445738986 0.57836482612935 35.453 > 57 107 Cl 0.03861853555882 0.23779878477519 0.92214646227619 35.453 > 59 108 Cl 0.53861853555882 0.23779878477519 0.92214646227619 35.453 > 59 109 Cl 0.45262907452932 0.75448720688487 0.57836431789835 35.453 > 61 110 Cl 0.95262907452932 0.75448720688487 0.57836431789835 35.453 > 61 111 Cl 0.36800890595761 0.49414396003147 0.25004871742984 35.453 > 63 112 Cl 0.86800890595761 0.49414396003147 0.25004871742984 35.453 > 63 113 Cl 0.13199109404239 0.50585603996853 0.74995128257016 35.453 > 65 114 Cl 0.63199109404239 0.50585603996853 0.74995128257016 35.453 > 65 115 Cl 0.04737092547068 0.24551279311513 0.42163568210165 35.453 > 67 116 Cl 0.54737092547068 0.24551279311513 0.42163568210165 35.453 > 67 117 Cl 0.46138146444118 0.76220121522481 0.07785353772381 35.453 > 69 118 Cl 0.96138146444118 0.76220121522481 0.07785353772381 35.453 > 69 119 Cl 0.28844770726321 0.50447554261014 0.42163517387065 35.453 > 71 120 Cl 0.78844770726321 0.50447554261014 0.42163517387065 35.453 > 71 121 Cl 0.45254386463212 0.48778380604192 0.07784530219341 35.453 > 73 122 Cl 0.95254386463212 0.48778380604192 0.07784530219341 35.453 > 73 123 Cl 0.11797753828547 0.74414132644440 0.74994697129372 35.453 > 75 124 Cl 0.61797753828547 0.74414132644440 0.74994697129372 35.453 > 75 125 Cl 0.04745613536788 0.48778380604192 0.42215469780659 35.453 > 77 126 Cl 0.54745613536788 0.48778380604192 0.42215469780659 35.453 > 77 127 Cl 0.21155229273679 0.50447554261014 0.07836482612935 35.453 > 79 128 Cl 0.71155229273679 0.50447554261014 0.07836482612935 35.453 > 79 129 Cl 0.03861853555882 0.76220121522481 0.42214646227619 35.453 > 81 130 Cl 0.53861853555882 0.76220121522481 0.42214646227619 35.453 > 81 131 Cl 0.45262907452932 0.24551279311513 0.07836431789835 35.453 > 83 132 Cl 0.95262907452932 0.24551279311513 0.07836431789835 35.453 > 83 133 Cl 0.13199109404239 0.49414396003147 0.24995128257016 35.453 > 85 134 Cl 0.63199109404239 0.49414396003147 0.24995128257016 35.453 > 85 135 Cl 0.11797753828547 0.25585867355560 0.24994697129372 35.453 > 87 136 Cl 0.61797753828547 0.25585867355560 0.24994697129372 35.453 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2167363 0.0000000 -0.0026001 0.0000000 3.1717850 0.0000000 -0.0025975 0.0000000 3.2207423 -------------------------- Born effective charges -------------------------- 1 Sr 2.7200492 0.1048731 -0.0013483 0.1403255 2.3909225 0.0000918 -0.0016781 -0.0001471 2.5720674 2 Sr 2.7200492 -0.1048731 -0.0013483 -0.1403255 2.3909225 -0.0000918 -0.0016781 0.0001471 2.5720674 3 Sr 2.2991681 0.0000000 -0.0012892 -0.0000000 2.8215029 0.0000000 -0.0020759 0.0000000 2.5522159 4 Sr 2.2991681 0.0000000 -0.0012892 -0.0000000 2.8215029 0.0000000 -0.0020759 0.0000000 2.5522159 5 Sr 2.7200492 -0.1048731 -0.0013483 -0.1403255 2.3909225 -0.0000918 -0.0016781 0.0001471 2.5720674 6 Sr 2.7200492 0.1048731 -0.0013483 0.1403255 2.3909225 0.0000918 -0.0016781 -0.0001471 2.5720674 7 La 3.9690667 0.1278569 -0.0008131 0.1244733 3.8731263 -0.0003423 -0.0030974 0.0011755 3.9876987 8 La 3.9690667 -0.1278569 -0.0008131 -0.1244733 3.8731263 0.0003423 -0.0030974 -0.0011755 3.9876987 9 La 3.9690667 -0.1278569 -0.0008131 -0.1244733 3.8731263 0.0003423 -0.0030974 -0.0011755 3.9876987 10 La 3.9690667 0.1278569 -0.0008131 0.1244733 3.8731263 -0.0003423 -0.0030974 0.0011755 3.9876987 11 Cl -0.8635717 -0.3999319 -0.0795983 -0.3967535 -1.2420026 -0.2759420 -0.0785048 -0.3231359 -1.7247440 12 Cl -0.8639439 -0.4003067 0.0811265 -0.3967290 -1.2420928 0.2760405 0.0813843 0.3238460 -1.7265314 13 Cl -1.2528969 0.2850230 0.0617311 0.2661596 -1.3492731 -0.2710467 0.0001128 -0.1943491 -1.3514620 14 Cl -1.8020736 0.2996388 -0.1213122 0.2915669 -1.2461437 0.3979495 -0.0560285 0.3466753 -0.8410747 15 Cl -1.2539503 0.2848194 -0.0597642 0.2658579 -1.3492092 0.2707925 0.0023060 0.1936465 -1.3518708 16 Cl -1.8022635 0.3003547 0.1206231 0.2918073 -1.2460788 -0.3979013 0.0565436 -0.3470029 -0.8401912 17 Cl -0.8635717 0.3999319 -0.0795983 0.3967535 -1.2420026 0.2759420 -0.0785048 0.3231359 -1.7247440 18 Cl -1.8022635 -0.3003547 0.1206231 -0.2918073 -1.2460788 0.3979013 0.0565436 0.3470029 -0.8401912 19 Cl -1.2539503 -0.2848194 -0.0597642 -0.2658579 -1.3492092 -0.2707925 0.0023060 -0.1936465 -1.3518708 20 Cl -1.8020736 -0.2996388 -0.1213122 -0.2915669 -1.2461437 -0.3979495 -0.0560285 -0.3466753 -0.8410747 21 Cl -1.2528969 -0.2850230 0.0617311 -0.2661596 -1.3492731 0.2710467 0.0001128 0.1943491 -1.3514620 22 Cl -0.8639439 0.4003067 0.0811265 0.3967290 -1.2420928 -0.2760405 0.0813843 -0.3238460 -1.7265314 23 Cl -0.8639439 0.4003067 0.0811265 0.3967290 -1.2420928 -0.2760405 0.0813843 -0.3238460 -1.7265314 24 Cl -1.2528969 -0.2850230 0.0617311 -0.2661596 -1.3492731 0.2710467 0.0001128 0.1943491 -1.3514620 25 Cl -1.8020736 -0.2996388 -0.1213122 -0.2915669 -1.2461437 -0.3979495 -0.0560285 -0.3466753 -0.8410747 26 Cl -1.2539503 -0.2848194 -0.0597642 -0.2658579 -1.3492092 -0.2707925 0.0023060 -0.1936465 -1.3518708 27 Cl -1.8022635 -0.3003547 0.1206231 -0.2918073 -1.2460788 0.3979013 0.0565436 0.3470029 -0.8401912 28 Cl -0.8635717 0.3999319 -0.0795983 0.3967535 -1.2420026 0.2759420 -0.0785048 0.3231359 -1.7247440 29 Cl -1.8022635 0.3003547 0.1206231 0.2918073 -1.2460788 -0.3979013 0.0565436 -0.3470029 -0.8401912 30 Cl -1.2539503 0.2848194 -0.0597642 0.2658579 -1.3492092 0.2707925 0.0023060 0.1936465 -1.3518708 31 Cl -1.8020736 0.2996388 -0.1213122 0.2915669 -1.2461437 0.3979495 -0.0560285 0.3466753 -0.8410747 32 Cl -1.2528969 0.2850230 0.0617311 0.2661596 -1.3492731 -0.2710467 0.0001128 -0.1943491 -1.3514620 33 Cl -0.8639439 -0.4003067 0.0811265 -0.3967290 -1.2420928 0.2760405 0.0813843 0.3238460 -1.7265314 34 Cl -0.8635717 -0.3999319 -0.0795983 -0.3967535 -1.2420026 -0.2759420 -0.0785048 -0.3231359 -1.7247440 ---------------------------------------------------------------------------- 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 5, 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 43, 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 45, 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 47, 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] 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] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 51, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:10:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:10:26]------------------------- 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: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.871533585000185 -6.936131059999999 0.000000000000000 b 4.871533585000185 6.936131059999999 0.000000000000000 c -4.871027543230674 0.000000000000000 14.499532915140266 Atomic positions (fractional): 1 Sr 0.20998132350380 0.45998183471198 0.91998637941642 87.620 2 Sr 0.45998183471198 0.20998132350380 0.41998637941642 87.620 3 Sr 0.12499498002191 0.87500501997809 0.75000000000000 87.620 4 Sr 0.87500501997809 0.12499498002191 0.25000000000000 87.620 5 Sr 0.54001816528803 0.79001867649621 0.58001362058358 87.620 6 Sr 0.79001867649621 0.54001816528802 0.08001362058358 87.620 7 La 0.04651709363018 0.29652348259560 0.59304203701258 138.905 8 La 0.29652348259560 0.04651709363018 0.09304203701258 138.905 9 La 0.70347651740440 0.95348290636982 0.90695796298742 138.905 10 La 0.95348290636982 0.70347651740440 0.40695796298742 138.905 11 Cl 0.01990359698465 0.50818624987345 0.75005302870628 35.453 12 Cl 0.23016177194669 0.24187385188374 0.75004871742984 35.453 13 Cl 0.34025464405650 0.84922905782624 0.92163568210165 35.453 14 Cl 0.68496414410716 0.16056171365755 0.57785353772381 35.453 15 Cl 0.08137095713657 0.07241987191628 0.92163517387065 35.453 16 Cl 0.39287153530615 0.41730392322231 0.57784530219341 35.453 17 Cl 0.50818624987345 0.01990359698465 0.25005302870628 35.453 18 Cl 0.58269607677769 0.60712846469385 0.92215469780659 35.453 19 Cl 0.92758012808372 0.91862904286343 0.57836482612935 35.453 20 Cl 0.83943828634245 0.31503585589284 0.92214646227619 35.453 21 Cl 0.15077094217376 0.65974535594350 0.57836431789835 35.453 22 Cl 0.24187385188374 0.23016177194669 0.25004871742984 35.453 23 Cl 0.75812614811626 0.76983822805332 0.74995128257016 35.453 24 Cl 0.84922905782624 0.34025464405650 0.42163568210165 35.453 25 Cl 0.16056171365755 0.68496414410716 0.07785353772381 35.453 26 Cl 0.07241987191628 0.08137095713657 0.42163517387065 35.453 27 Cl 0.41730392322231 0.39287153530615 0.07784530219341 35.453 28 Cl 0.49181375012655 0.98009640301535 0.74994697129372 35.453 29 Cl 0.60712846469385 0.58269607677769 0.42215469780659 35.453 30 Cl 0.91862904286343 0.92758012808372 0.07836482612935 35.453 31 Cl 0.31503585589284 0.83943828634245 0.42214646227619 35.453 32 Cl 0.65974535594351 0.15077094217376 0.07836431789835 35.453 33 Cl 0.76983822805332 0.75812614811626 0.24995128257016 35.453 34 Cl 0.98009640301535 0.49181375012655 0.24994697129372 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.486134340000739 0.000000000000000 0.000000000000000 b 0.000000000000000 13.872262119999998 0.000000000000000 c -4.871027543230674 0.000000000000000 14.499532915140266 Atomic positions (fractional): 1 Sr 0.16749078955394 0.12500025560409 0.91998637941642 87.620 > 1 2 Sr 0.66749078955394 0.12500025560409 0.91998637941642 87.620 > 1 3 Sr 0.16749078955394 0.87499974439591 0.41998637941642 87.620 > 3 4 Sr 0.66749078955394 0.87499974439591 0.41998637941642 87.620 > 3 5 Sr 0.25000000000000 0.37500501997809 0.75000000000000 87.620 > 5 6 Sr 0.75000000000000 0.37500501997809 0.75000000000000 87.620 > 5 7 Sr 0.25000000000000 0.62499498002191 0.25000000000000 87.620 > 7 8 Sr 0.75000000000000 0.62499498002191 0.25000000000000 87.620 > 7 9 Sr 0.33250921044606 0.12500025560409 0.58001362058358 87.620 > 9 10 Sr 0.83250921044606 0.12500025560409 0.58001362058358 87.620 > 9 11 Sr 0.33250921044606 0.87499974439591 0.08001362058358 87.620 > 11 12 Sr 0.83250921044606 0.87499974439591 0.08001362058358 87.620 > 11 13 Sr 0.41749078955394 0.62500025560409 0.91998637941642 87.620 > 1 14 Sr 0.91749078955394 0.62500025560409 0.91998637941642 87.620 > 1 15 Sr 0.41749078955394 0.37499974439591 0.41998637941642 87.620 > 3 16 Sr 0.91749078955394 0.37499974439591 0.41998637941642 87.620 > 3 17 Sr 0.00000000000000 0.87500501997809 0.75000000000000 87.620 > 5 18 Sr 0.50000000000000 0.87500501997809 0.75000000000000 87.620 > 5 19 Sr 0.00000000000000 0.12499498002191 0.25000000000000 87.620 > 7 20 Sr 0.50000000000000 0.12499498002191 0.25000000000000 87.620 > 7 21 Sr 0.08250921044606 0.62500025560409 0.58001362058358 87.620 > 9 22 Sr 0.58250921044606 0.62500025560409 0.58001362058358 87.620 > 9 23 Sr 0.08250921044606 0.37499974439591 0.08001362058358 87.620 > 11 24 Sr 0.58250921044606 0.37499974439591 0.08001362058358 87.620 > 11 25 La 0.08576014405645 0.12500319448271 0.59304203701258 138.905 > 25 26 La 0.58576014405645 0.12500319448271 0.59304203701258 138.905 > 25 27 La 0.08576014405645 0.87499680551729 0.09304203701258 138.905 > 27 28 La 0.58576014405645 0.87499680551729 0.09304203701258 138.905 > 27 29 La 0.41423985594355 0.12500319448271 0.90695796298742 138.905 > 29 30 La 0.91423985594355 0.12500319448271 0.90695796298742 138.905 > 29 31 La 0.41423985594355 0.87499680551729 0.40695796298742 138.905 > 31 32 La 0.91423985594355 0.87499680551729 0.40695796298742 138.905 > 31 33 La 0.33576014405645 0.62500319448271 0.59304203701258 138.905 > 25 34 La 0.83576014405645 0.62500319448271 0.59304203701258 138.905 > 25 35 La 0.33576014405645 0.37499680551729 0.09304203701258 138.905 > 27 36 La 0.83576014405645 0.37499680551729 0.09304203701258 138.905 > 27 37 La 0.16423985594355 0.62500319448271 0.90695796298742 138.905 > 29 38 La 0.66423985594355 0.62500319448271 0.90695796298742 138.905 > 29 39 La 0.16423985594355 0.37499680551729 0.40695796298742 138.905 > 31 40 La 0.66423985594355 0.37499680551729 0.40695796298742 138.905 > 31 41 Cl 0.13202246171453 0.24414132644440 0.75005302870628 35.453 > 41 42 Cl 0.63202246171453 0.24414132644440 0.75005302870628 35.453 > 41 43 Cl 0.11800890595761 0.00585603996853 0.75004871742984 35.453 > 43 44 Cl 0.61800890595761 0.00585603996853 0.75004871742984 35.453 > 43 45 Cl 0.29737092547068 0.25448720688487 0.92163568210165 35.453 > 45 46 Cl 0.79737092547068 0.25448720688487 0.92163568210165 35.453 > 45 47 Cl 0.21138146444118 0.73779878477519 0.57785353772381 35.453 > 47 48 Cl 0.71138146444118 0.73779878477519 0.57785353772381 35.453 > 47 49 Cl 0.03844770726321 0.99552445738986 0.92163517387065 35.453 > 49 50 Cl 0.53844770726321 0.99552445738986 0.92163517387065 35.453 > 49 51 Cl 0.20254386463212 0.01221619395808 0.57784530219341 35.453 > 51 52 Cl 0.70254386463212 0.01221619395808 0.57784530219341 35.453 > 51 53 Cl 0.13202246171453 0.75585867355560 0.25005302870628 35.453 > 53 54 Cl 0.63202246171453 0.75585867355560 0.25005302870628 35.453 > 53 55 Cl 0.29745613536788 0.01221619395808 0.92215469780659 35.453 > 55 56 Cl 0.79745613536788 0.01221619395808 0.92215469780659 35.453 > 55 57 Cl 0.46155229273679 0.99552445738986 0.57836482612935 35.453 > 57 58 Cl 0.96155229273679 0.99552445738986 0.57836482612935 35.453 > 57 59 Cl 0.28861853555882 0.73779878477519 0.92214646227619 35.453 > 59 60 Cl 0.78861853555882 0.73779878477519 0.92214646227619 35.453 > 59 61 Cl 0.20262907452932 0.25448720688487 0.57836431789835 35.453 > 61 62 Cl 0.70262907452932 0.25448720688487 0.57836431789835 35.453 > 61 63 Cl 0.11800890595761 0.99414396003147 0.25004871742984 35.453 > 63 64 Cl 0.61800890595761 0.99414396003147 0.25004871742984 35.453 > 63 65 Cl 0.38199109404239 0.00585603996853 0.74995128257016 35.453 > 65 66 Cl 0.88199109404239 0.00585603996853 0.74995128257016 35.453 > 65 67 Cl 0.29737092547068 0.74551279311513 0.42163568210165 35.453 > 67 68 Cl 0.79737092547068 0.74551279311513 0.42163568210165 35.453 > 67 69 Cl 0.21138146444118 0.26220121522481 0.07785353772381 35.453 > 69 70 Cl 0.71138146444118 0.26220121522481 0.07785353772381 35.453 > 69 71 Cl 0.03844770726321 0.00447554261014 0.42163517387065 35.453 > 71 72 Cl 0.53844770726321 0.00447554261014 0.42163517387065 35.453 > 71 73 Cl 0.20254386463212 0.98778380604192 0.07784530219341 35.453 > 73 74 Cl 0.70254386463212 0.98778380604192 0.07784530219341 35.453 > 73 75 Cl 0.36797753828547 0.24414132644440 0.74994697129372 35.453 > 75 76 Cl 0.86797753828547 0.24414132644440 0.74994697129372 35.453 > 75 77 Cl 0.29745613536788 0.98778380604192 0.42215469780659 35.453 > 77 78 Cl 0.79745613536788 0.98778380604192 0.42215469780659 35.453 > 77 79 Cl 0.46155229273679 0.00447554261014 0.07836482612935 35.453 > 79 80 Cl 0.96155229273679 0.00447554261014 0.07836482612935 35.453 > 79 81 Cl 0.28861853555882 0.26220121522481 0.42214646227619 35.453 > 81 82 Cl 0.78861853555882 0.26220121522481 0.42214646227619 35.453 > 81 83 Cl 0.20262907452932 0.74551279311513 0.07836431789835 35.453 > 83 84 Cl 0.70262907452932 0.74551279311513 0.07836431789835 35.453 > 83 85 Cl 0.38199109404239 0.99414396003147 0.24995128257016 35.453 > 85 86 Cl 0.88199109404239 0.99414396003147 0.24995128257016 35.453 > 85 87 Cl 0.36797753828547 0.75585867355560 0.24994697129372 35.453 > 87 88 Cl 0.86797753828547 0.75585867355560 0.24994697129372 35.453 > 87 89 Cl 0.38202246171453 0.74414132644440 0.75005302870628 35.453 > 41 90 Cl 0.88202246171453 0.74414132644440 0.75005302870628 35.453 > 41 91 Cl 0.36800890595761 0.50585603996853 0.75004871742984 35.453 > 43 92 Cl 0.86800890595761 0.50585603996853 0.75004871742984 35.453 > 43 93 Cl 0.04737092547068 0.75448720688487 0.92163568210165 35.453 > 45 94 Cl 0.54737092547068 0.75448720688487 0.92163568210165 35.453 > 45 95 Cl 0.46138146444118 0.23779878477519 0.57785353772381 35.453 > 47 96 Cl 0.96138146444118 0.23779878477519 0.57785353772381 35.453 > 47 97 Cl 0.28844770726321 0.49552445738986 0.92163517387065 35.453 > 49 98 Cl 0.78844770726321 0.49552445738986 0.92163517387065 35.453 > 49 99 Cl 0.45254386463212 0.51221619395808 0.57784530219341 35.453 > 51 100 Cl 0.95254386463212 0.51221619395808 0.57784530219341 35.453 > 51 101 Cl 0.38202246171453 0.25585867355560 0.25005302870628 35.453 > 53 102 Cl 0.88202246171453 0.25585867355560 0.25005302870628 35.453 > 53 103 Cl 0.04745613536788 0.51221619395808 0.92215469780659 35.453 > 55 104 Cl 0.54745613536788 0.51221619395808 0.92215469780659 35.453 > 55 105 Cl 0.21155229273679 0.49552445738986 0.57836482612935 35.453 > 57 106 Cl 0.71155229273679 0.49552445738986 0.57836482612935 35.453 > 57 107 Cl 0.03861853555882 0.23779878477519 0.92214646227619 35.453 > 59 108 Cl 0.53861853555882 0.23779878477519 0.92214646227619 35.453 > 59 109 Cl 0.45262907452932 0.75448720688487 0.57836431789835 35.453 > 61 110 Cl 0.95262907452932 0.75448720688487 0.57836431789835 35.453 > 61 111 Cl 0.36800890595761 0.49414396003147 0.25004871742984 35.453 > 63 112 Cl 0.86800890595761 0.49414396003147 0.25004871742984 35.453 > 63 113 Cl 0.13199109404239 0.50585603996853 0.74995128257016 35.453 > 65 114 Cl 0.63199109404239 0.50585603996853 0.74995128257016 35.453 > 65 115 Cl 0.04737092547068 0.24551279311513 0.42163568210165 35.453 > 67 116 Cl 0.54737092547068 0.24551279311513 0.42163568210165 35.453 > 67 117 Cl 0.46138146444118 0.76220121522481 0.07785353772381 35.453 > 69 118 Cl 0.96138146444118 0.76220121522481 0.07785353772381 35.453 > 69 119 Cl 0.28844770726321 0.50447554261014 0.42163517387065 35.453 > 71 120 Cl 0.78844770726321 0.50447554261014 0.42163517387065 35.453 > 71 121 Cl 0.45254386463212 0.48778380604192 0.07784530219341 35.453 > 73 122 Cl 0.95254386463212 0.48778380604192 0.07784530219341 35.453 > 73 123 Cl 0.11797753828547 0.74414132644440 0.74994697129372 35.453 > 75 124 Cl 0.61797753828547 0.74414132644440 0.74994697129372 35.453 > 75 125 Cl 0.04745613536788 0.48778380604192 0.42215469780659 35.453 > 77 126 Cl 0.54745613536788 0.48778380604192 0.42215469780659 35.453 > 77 127 Cl 0.21155229273679 0.50447554261014 0.07836482612935 35.453 > 79 128 Cl 0.71155229273679 0.50447554261014 0.07836482612935 35.453 > 79 129 Cl 0.03861853555882 0.76220121522481 0.42214646227619 35.453 > 81 130 Cl 0.53861853555882 0.76220121522481 0.42214646227619 35.453 > 81 131 Cl 0.45262907452932 0.24551279311513 0.07836431789835 35.453 > 83 132 Cl 0.95262907452932 0.24551279311513 0.07836431789835 35.453 > 83 133 Cl 0.13199109404239 0.49414396003147 0.24995128257016 35.453 > 85 134 Cl 0.63199109404239 0.49414396003147 0.24995128257016 35.453 > 85 135 Cl 0.11797753828547 0.25585867355560 0.24994697129372 35.453 > 87 136 Cl 0.61797753828547 0.25585867355560 0.24994697129372 35.453 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2167363 0.0000000 -0.0026001 0.0000000 3.1717850 0.0000000 -0.0025975 0.0000000 3.2207423 -------------------------- Born effective charges -------------------------- 1 Sr 2.7200492 0.1048731 -0.0013483 0.1403255 2.3909225 0.0000918 -0.0016781 -0.0001471 2.5720674 2 Sr 2.7200492 -0.1048731 -0.0013483 -0.1403255 2.3909225 -0.0000918 -0.0016781 0.0001471 2.5720674 3 Sr 2.2991681 0.0000000 -0.0012892 -0.0000000 2.8215029 0.0000000 -0.0020759 0.0000000 2.5522159 4 Sr 2.2991681 0.0000000 -0.0012892 -0.0000000 2.8215029 0.0000000 -0.0020759 0.0000000 2.5522159 5 Sr 2.7200492 -0.1048731 -0.0013483 -0.1403255 2.3909225 -0.0000918 -0.0016781 0.0001471 2.5720674 6 Sr 2.7200492 0.1048731 -0.0013483 0.1403255 2.3909225 0.0000918 -0.0016781 -0.0001471 2.5720674 7 La 3.9690667 0.1278569 -0.0008131 0.1244733 3.8731263 -0.0003423 -0.0030974 0.0011755 3.9876987 8 La 3.9690667 -0.1278569 -0.0008131 -0.1244733 3.8731263 0.0003423 -0.0030974 -0.0011755 3.9876987 9 La 3.9690667 -0.1278569 -0.0008131 -0.1244733 3.8731263 0.0003423 -0.0030974 -0.0011755 3.9876987 10 La 3.9690667 0.1278569 -0.0008131 0.1244733 3.8731263 -0.0003423 -0.0030974 0.0011755 3.9876987 11 Cl -0.8635717 -0.3999319 -0.0795983 -0.3967535 -1.2420026 -0.2759420 -0.0785048 -0.3231359 -1.7247440 12 Cl -0.8639439 -0.4003067 0.0811265 -0.3967290 -1.2420928 0.2760405 0.0813843 0.3238460 -1.7265314 13 Cl -1.2528969 0.2850230 0.0617311 0.2661596 -1.3492731 -0.2710467 0.0001128 -0.1943491 -1.3514620 14 Cl -1.8020736 0.2996388 -0.1213122 0.2915669 -1.2461437 0.3979495 -0.0560285 0.3466753 -0.8410747 15 Cl -1.2539503 0.2848194 -0.0597642 0.2658579 -1.3492092 0.2707925 0.0023060 0.1936465 -1.3518708 16 Cl -1.8022635 0.3003547 0.1206231 0.2918073 -1.2460788 -0.3979013 0.0565436 -0.3470029 -0.8401912 17 Cl -0.8635717 0.3999319 -0.0795983 0.3967535 -1.2420026 0.2759420 -0.0785048 0.3231359 -1.7247440 18 Cl -1.8022635 -0.3003547 0.1206231 -0.2918073 -1.2460788 0.3979013 0.0565436 0.3470029 -0.8401912 19 Cl -1.2539503 -0.2848194 -0.0597642 -0.2658579 -1.3492092 -0.2707925 0.0023060 -0.1936465 -1.3518708 20 Cl -1.8020736 -0.2996388 -0.1213122 -0.2915669 -1.2461437 -0.3979495 -0.0560285 -0.3466753 -0.8410747 21 Cl -1.2528969 -0.2850230 0.0617311 -0.2661596 -1.3492731 0.2710467 0.0001128 0.1943491 -1.3514620 22 Cl -0.8639439 0.4003067 0.0811265 0.3967290 -1.2420928 -0.2760405 0.0813843 -0.3238460 -1.7265314 23 Cl -0.8639439 0.4003067 0.0811265 0.3967290 -1.2420928 -0.2760405 0.0813843 -0.3238460 -1.7265314 24 Cl -1.2528969 -0.2850230 0.0617311 -0.2661596 -1.3492731 0.2710467 0.0001128 0.1943491 -1.3514620 25 Cl -1.8020736 -0.2996388 -0.1213122 -0.2915669 -1.2461437 -0.3979495 -0.0560285 -0.3466753 -0.8410747 26 Cl -1.2539503 -0.2848194 -0.0597642 -0.2658579 -1.3492092 -0.2707925 0.0023060 -0.1936465 -1.3518708 27 Cl -1.8022635 -0.3003547 0.1206231 -0.2918073 -1.2460788 0.3979013 0.0565436 0.3470029 -0.8401912 28 Cl -0.8635717 0.3999319 -0.0795983 0.3967535 -1.2420026 0.2759420 -0.0785048 0.3231359 -1.7247440 29 Cl -1.8022635 0.3003547 0.1206231 0.2918073 -1.2460788 -0.3979013 0.0565436 -0.3470029 -0.8401912 30 Cl -1.2539503 0.2848194 -0.0597642 0.2658579 -1.3492092 0.2707925 0.0023060 0.1936465 -1.3518708 31 Cl -1.8020736 0.2996388 -0.1213122 0.2915669 -1.2461437 0.3979495 -0.0560285 0.3466753 -0.8410747 32 Cl -1.2528969 0.2850230 0.0617311 0.2661596 -1.3492731 -0.2710467 0.0001128 -0.1943491 -1.3514620 33 Cl -0.8639439 -0.4003067 0.0811265 -0.3967290 -1.2420928 0.2760405 0.0813843 0.3238460 -1.7265314 34 Cl -0.8635717 -0.3999319 -0.0795983 -0.3967535 -1.2420026 -0.2759420 -0.0785048 -0.3231359 -1.7247440 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.42, Number of G-points: 313, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 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 0.934 ( 0.000 0.000 0.000) 0.000 1.137 ( 0.000 0.000 0.000) 0.000 1.304 ( 0.000 0.000 0.000) 0.000 1.512 ( 0.000 0.000 0.000) 0.000 1.715 ( 0.000 0.000 0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 1.726 ( 0.000 0.000 0.000) 0.000 1.902 ( 0.000 0.000 0.000) 0.000 1.918 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 1.968 ( 0.000 0.000 0.000) 0.000 2.062 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.170 ( 0.000 0.000 0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 0.000) 0.000 2.291 ( 0.000 0.000 0.000) 0.000 2.330 ( 0.000 0.000 0.000) 0.000 2.384 ( 0.000 0.000 0.000) 0.000 2.422 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.509 ( 0.000 0.000 0.000) 0.000 2.543 ( 0.000 0.000 0.000) 0.000 2.632 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.825 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.131 ( 0.000 0.000 0.000) 0.000 3.138 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.386 ( 0.000 0.000 0.000) 0.000 3.413 ( 0.000 0.000 0.000) 0.000 3.448 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.525 ( 0.000 0.000 0.000) 0.000 3.542 ( 0.000 0.000 0.000) 0.000 3.692 ( 0.000 0.000 0.000) 0.000 3.798 ( 0.000 0.000 0.000) 0.000 3.815 ( 0.000 0.000 0.000) 0.000 3.886 ( 0.000 0.000 0.000) 0.000 3.957 ( 0.000 0.000 0.000) 0.000 3.963 ( 0.000 0.000 0.000) 0.000 3.975 ( 0.000 0.000 0.000) 0.000 4.056 ( 0.000 0.000 0.000) 0.000 4.076 ( 0.000 0.000 0.000) 0.000 4.195 ( 0.000 0.000 0.000) 0.000 4.242 ( 0.000 0.000 0.000) 0.000 4.263 ( 0.000 0.000 0.000) 0.000 4.289 ( 0.000 0.000 0.000) 0.000 4.352 ( 0.000 0.000 0.000) 0.000 4.365 ( 0.000 0.000 0.000) 0.000 4.390 ( 0.000 0.000 0.000) 0.000 4.451 ( 0.000 0.000 0.000) 0.000 4.577 ( 0.000 0.000 0.000) 0.000 4.656 ( 0.000 0.000 0.000) 0.000 4.691 ( 0.000 0.000 0.000) 0.000 4.787 ( 0.000 0.000 0.000) 0.000 4.848 ( 0.000 0.000 0.000) 0.000 4.873 ( 0.000 0.000 0.000) 0.000 4.898 ( 0.000 0.000 0.000) 0.000 4.930 ( 0.000 0.000 0.000) 0.000 4.969 ( 0.000 0.000 0.000) 0.000 5.023 ( 0.000 0.000 0.000) 0.000 5.036 ( 0.000 0.000 0.000) 0.000 5.128 ( 0.000 0.000 0.000) 0.000 5.142 ( 0.000 0.000 0.000) 0.000 5.232 ( 0.000 0.000 0.000) 0.000 5.302 ( 0.000 0.000 0.000) 0.000 5.336 ( 0.000 0.000 0.000) 0.000 5.383 ( 0.000 0.000 0.000) 0.000 5.591 ( 0.000 0.000 0.000) 0.000 5.594 ( 0.000 0.000 0.000) 0.000 5.615 ( 0.000 0.000 0.000) 0.000 5.626 ( 0.000 0.000 0.000) 0.000 5.713 ( 0.000 0.000 0.000) 0.000 5.769 ( 0.000 0.000 0.000) 0.000 5.854 ( 0.000 0.000 0.000) 0.000 5.877 ( 0.000 0.000 0.000) 0.000 5.878 ( 0.000 0.000 0.000) 0.000 5.943 ( 0.000 0.000 0.000) 0.000 5.979 ( 0.000 0.000 0.000) 0.000 6.008 ( 0.000 0.000 0.000) 0.000 6.065 ( 0.000 0.000 0.000) 0.000 6.068 ( 0.000 0.000 0.000) 0.000 6.114 ( 0.000 0.000 0.000) 0.000 6.155 ( 0.000 0.000 0.000) 0.000 6.165 ( 0.000 0.000 0.000) 0.000 6.232 ( 0.000 0.000 0.000) 0.000 6.282 ( 0.000 0.000 0.000) 0.000 6.291 ( 0.000 0.000 0.000) 0.000 6.522 ( 0.000 0.000 0.000) 0.000 6.791 ( 0.000 0.000 0.000) 0.000 6.998 ( 0.000 0.000 0.000) 0.000 7.119 ( 0.000 0.000 0.000) 0.000 7.255 ( 0.000 0.000 0.000) 0.000 7.261 ( 0.000 0.000 0.000) 0.000 7.304 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( 22.048 -7.316 -5.752) 23.931 0.414 ( 12.184 -19.659 4.838) 23.629 0.680 ( 28.538 -14.536 16.609) 36.077 0.988 ( 4.026 -7.826 -5.831) 10.557 1.252 ( 6.383 -8.441 4.342) 11.439 1.309 ( 1.393 -2.198 -7.238) 7.691 1.554 ( 1.079 -3.465 0.848) 3.727 1.695 ( -2.372 -1.004 -0.226) 2.586 1.703 ( -1.673 0.690 0.191) 1.820 1.768 ( 4.655 1.579 -0.105) 4.917 1.841 ( -4.326 3.319 1.429) 5.637 1.878 ( -5.374 2.795 -0.049) 6.057 1.892 ( -4.361 -1.109 0.881) 4.585 1.984 ( 2.052 1.324 -0.041) 2.443 2.044 ( 0.157 2.480 -1.504) 2.905 2.073 ( -2.581 -1.452 0.183) 2.967 2.125 ( 4.327 5.435 -6.537) 9.539 2.179 ( 0.473 -0.663 1.324) 1.555 2.222 ( -1.615 0.760 -3.974) 4.356 2.303 ( 4.679 0.372 -4.614) 6.582 2.306 ( -3.200 4.246 1.916) 5.652 2.351 ( 5.332 0.219 0.028) 5.336 2.408 ( 0.583 -0.096 -1.795) 1.890 2.454 ( 3.847 4.121 -1.219) 5.768 2.486 ( 0.319 -2.004 2.748) 3.416 2.537 ( -0.274 0.717 7.403) 7.442 2.598 ( -0.320 -1.294 -1.332) 1.885 2.633 ( -4.945 -2.407 2.018) 5.858 2.664 ( -3.751 -1.228 -0.885) 4.045 2.727 ( 6.603 -4.893 2.369) 8.553 2.863 ( 1.740 -2.727 0.775) 3.327 3.057 ( 3.514 2.465 2.960) 5.214 3.068 ( 1.355 10.822 -1.766) 11.049 3.186 ( -0.503 -1.228 -2.787) 3.087 3.206 ( 0.704 -1.499 0.780) 1.831 3.342 ( -0.846 2.387 -11.727) 11.998 3.360 ( -5.555 -2.764 -2.071) 6.541 3.441 ( -0.807 2.585 5.283) 5.937 3.510 ( 4.245 1.014 -3.144) 5.379 3.537 ( 0.998 -2.573 1.269) 3.038 3.598 ( -2.613 0.966 3.444) 4.430 3.678 ( -1.647 -1.759 -0.715) 2.513 3.770 ( -3.392 -4.967 0.638) 6.049 3.841 ( -1.481 2.794 -2.195) 3.849 3.871 ( 4.323 4.387 2.919) 6.816 3.916 ( -2.979 6.612 1.924) 7.503 3.956 ( 5.816 5.626 2.122) 8.366 4.041 ( -3.163 3.456 0.519) 4.714 4.072 ( -0.028 -1.055 2.232) 2.469 4.087 ( 3.339 -6.647 -1.394) 7.568 4.179 ( -7.643 -0.534 -0.697) 7.693 4.241 ( -0.283 -5.301 -0.296) 5.317 4.288 ( 0.290 -0.607 -5.755) 5.794 4.316 ( -2.333 -3.123 1.099) 4.051 4.365 ( -5.937 -2.069 -1.041) 6.373 4.393 ( 1.651 -2.180 -1.952) 3.359 4.432 ( 1.660 1.599 2.724) 3.569 4.501 ( -2.380 -2.520 3.059) 4.623 4.622 ( -2.752 1.773 -1.675) 3.678 4.648 ( -4.392 1.441 3.659) 5.896 4.713 ( -5.708 4.101 -1.225) 7.135 4.742 ( -5.480 -0.097 -0.546) 5.508 4.840 ( -2.076 4.456 -0.942) 5.006 4.874 ( 1.621 4.117 0.140) 4.426 4.891 ( 1.422 -1.024 0.233) 1.767 4.986 ( 1.321 0.924 1.248) 2.039 5.054 ( -1.901 -1.291 -0.190) 2.306 5.082 ( 2.677 0.879 5.589) 6.259 5.118 ( 2.022 -3.864 1.040) 4.483 5.180 ( 2.356 -5.088 -2.495) 6.138 5.211 ( -0.545 -3.147 0.812) 3.295 5.232 ( -2.068 -7.628 0.891) 7.953 5.263 ( 1.245 -3.989 0.590) 4.220 5.500 ( 3.757 6.253 -7.496) 10.460 5.513 ( 8.802 4.906 -1.869) 10.249 5.526 ( -1.429 5.673 -1.646) 6.077 5.619 ( 1.096 2.402 7.974) 8.400 5.669 ( 1.292 -4.195 -0.286) 4.399 5.681 ( -2.003 -1.132 -5.403) 5.873 5.719 ( -3.390 -1.882 -1.767) 4.261 5.839 ( -0.601 -0.685 -0.252) 0.945 5.864 ( -1.703 0.501 1.216) 2.152 5.898 ( 2.078 0.679 3.260) 3.925 5.962 ( -0.527 0.763 0.877) 1.277 5.993 ( 1.622 1.164 -3.271) 3.832 6.014 ( 0.486 -0.142 -1.186) 1.290 6.032 ( 0.838 2.038 1.488) 2.658 6.080 ( -0.427 0.331 -0.962) 1.103 6.112 ( -2.072 -0.696 0.831) 2.338 6.144 ( 0.061 -1.711 -0.933) 1.950 6.158 ( -0.147 -1.580 0.913) 1.830 6.222 ( -1.338 2.751 -1.278) 3.315 6.244 ( 0.049 -2.535 -0.796) 2.657 6.365 ( 1.062 -7.455 -0.459) 7.544 6.552 ( 2.603 -0.655 1.139) 2.915 6.793 ( 2.561 2.630 -2.356) 4.362 6.986 ( 0.484 4.263 2.841) 5.146 7.135 ( 3.157 -0.383 -2.584) 4.097 7.243 ( -0.643 1.486 0.797) 1.804 7.272 ( 1.020 -0.740 -0.239) 1.283 7.285 ( -0.838 1.904 2.783) 3.474 7.312 ( -0.692 0.277 2.111) 2.238 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 19.833 -7.697 -5.044) 21.864 0.797 ( 9.981 -17.808 4.334) 20.870 1.106 ( 7.314 -7.839 -4.363) 11.575 1.283 ( 10.814 -8.571 -2.854) 14.091 1.313 ( 11.633 -8.588 -1.706) 14.560 1.482 ( 6.722 -7.642 5.332) 11.490 1.555 ( -3.247 1.174 5.882) 6.821 1.606 ( -6.583 4.608 0.269) 8.040 1.720 ( -5.000 2.869 -0.432) 5.781 1.739 ( -2.248 -2.594 -0.079) 3.433 1.779 ( -2.144 1.516 3.149) 4.100 1.821 ( 2.526 -1.779 1.459) 3.416 1.915 ( 3.592 0.576 -3.934) 5.359 1.953 ( -0.780 1.424 -1.592) 2.274 2.019 ( -3.249 -0.577 0.370) 3.321 2.049 ( -2.582 -1.104 -0.205) 2.816 2.116 ( 4.351 2.944 -0.915) 5.333 2.145 ( 0.773 7.703 -3.271) 8.404 2.216 ( -3.302 0.257 1.786) 3.763 2.227 ( 1.978 -2.096 -2.427) 3.768 2.286 ( -1.035 1.746 -5.213) 5.594 2.391 ( 0.879 3.768 -2.268) 4.485 2.434 ( -0.898 0.836 1.381) 1.848 2.462 ( 6.013 2.087 1.684) 6.584 2.487 ( -0.450 0.890 1.299) 1.637 2.532 ( -3.352 -1.172 -4.295) 5.573 2.593 ( -3.911 0.005 1.078) 4.057 2.629 ( 4.838 -0.440 5.392) 7.258 2.681 ( 0.856 -2.878 0.645) 3.071 2.869 ( 4.114 3.467 0.492) 5.403 2.894 ( -1.981 -3.740 1.241) 4.410 3.015 ( 4.489 -0.343 1.030) 4.619 3.078 ( 2.139 6.103 3.095) 7.169 3.183 ( 0.742 -3.631 -2.811) 4.652 3.259 ( 1.815 1.865 -3.376) 4.262 3.312 ( 2.708 -5.310 -3.174) 6.753 3.344 ( 1.300 0.721 1.439) 2.069 3.399 ( -5.507 -1.704 0.313) 5.773 3.473 ( -0.505 2.539 -0.968) 2.763 3.515 ( -2.972 4.610 2.506) 6.031 3.642 ( -0.619 6.425 0.149) 6.456 3.671 ( 3.885 -3.146 1.941) 5.363 3.745 ( -1.217 2.783 -4.848) 5.721 3.802 ( 0.371 -2.463 -0.533) 2.547 3.857 ( 0.634 4.614 3.571) 5.869 3.889 ( 0.045 1.177 1.209) 1.688 3.938 ( -2.203 1.389 0.014) 2.605 4.002 ( -5.480 1.958 3.972) 7.046 4.025 ( 3.220 -0.651 2.468) 4.109 4.170 ( -3.907 -5.331 -2.155) 6.952 4.190 ( 3.501 -3.491 -3.013) 5.790 4.230 ( -4.520 4.163 -0.606) 6.175 4.233 ( -2.731 1.842 1.216) 3.512 4.274 ( -6.008 -4.031 -2.008) 7.509 4.310 ( -0.666 0.931 0.229) 1.167 4.380 ( -5.341 -7.923 0.965) 9.604 4.486 ( -0.166 1.825 0.391) 1.873 4.490 ( -5.373 4.522 -1.121) 7.112 4.524 ( 0.143 0.275 -0.385) 0.494 4.604 ( -2.399 -2.237 -2.207) 3.953 4.631 ( -2.838 -1.306 0.976) 3.273 4.670 ( 1.749 3.751 -6.637) 7.822 4.776 ( -1.016 3.851 2.250) 4.574 4.851 ( 0.642 3.959 2.159) 4.555 4.934 ( 1.539 1.238 -1.741) 2.633 5.002 ( -3.047 -5.337 -1.344) 6.291 5.030 ( 3.365 0.441 4.578) 5.698 5.110 ( -3.453 -1.001 3.734) 5.184 5.147 ( -2.280 -1.654 0.494) 2.860 5.202 ( 0.922 -3.332 0.836) 3.557 5.295 ( 1.494 -0.299 -0.159) 1.532 5.345 ( 5.412 -3.628 -1.175) 6.621 5.380 ( 6.572 -6.163 -0.027) 9.010 5.428 ( -0.719 1.111 -4.287) 4.486 5.472 ( 1.594 -0.824 -5.290) 5.586 5.572 ( 7.393 4.239 0.056) 8.523 5.624 ( -2.763 -1.440 2.297) 3.871 5.660 ( -0.776 0.225 3.201) 3.301 5.710 ( -0.089 -1.752 -0.553) 1.840 5.728 ( 1.929 -0.774 -1.836) 2.774 5.828 ( -2.735 0.528 2.388) 3.669 5.861 ( 0.786 -2.167 0.542) 2.368 5.909 ( -3.984 1.739 -1.839) 4.720 5.930 ( -0.569 1.280 1.215) 1.854 5.948 ( -1.915 4.003 -1.035) 4.557 5.979 ( -1.953 1.169 2.283) 3.223 6.019 ( -1.221 0.662 -2.094) 2.513 6.054 ( -3.027 0.853 1.717) 3.583 6.101 ( 1.112 -0.409 -0.704) 1.378 6.140 ( -0.684 -1.141 -2.775) 3.077 6.186 ( -0.252 1.145 0.801) 1.420 6.199 ( 1.259 -2.267 0.487) 2.639 6.317 ( 2.788 -5.248 0.352) 5.953 6.454 ( -1.352 -10.418 -0.184) 10.507 6.596 ( 2.852 2.024 0.983) 3.633 6.776 ( 1.865 4.434 -3.231) 5.794 6.950 ( -0.213 6.424 3.800) 7.467 7.175 ( 3.568 -0.040 -2.993) 4.657 7.235 ( 0.483 0.415 2.152) 2.245 7.267 ( -0.334 2.047 1.245) 2.419 7.298 ( 1.266 -0.900 -0.400) 1.604 7.306 ( -0.072 1.107 1.101) 1.562 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 12.495 -7.380 -2.667) 14.755 1.076 ( 5.301 -8.791 0.824) 10.298 1.243 ( 5.746 -3.830 -8.057) 10.611 1.293 ( 0.306 -2.157 -2.487) 3.306 1.424 ( -8.715 4.457 4.019) 10.582 1.498 ( -6.352 -3.318 -1.164) 7.261 1.512 ( -0.027 5.993 1.716) 6.234 1.662 ( 3.414 4.036 1.318) 5.449 1.713 ( 1.529 -4.384 0.770) 4.706 1.747 ( 3.588 -1.728 3.649) 5.401 1.802 ( 1.508 -4.011 6.450) 7.744 1.833 ( -3.205 0.903 -3.210) 4.626 1.903 ( 3.241 -0.003 0.979) 3.386 1.959 ( -1.345 1.208 -2.633) 3.194 1.986 ( -2.617 -0.911 -0.580) 2.831 2.029 ( 1.643 -0.643 1.913) 2.603 2.098 ( 0.792 1.697 -0.711) 2.003 2.204 ( 0.286 3.419 -1.107) 3.605 2.209 ( 4.309 -0.127 0.642) 4.358 2.215 ( 2.284 -1.124 -1.591) 3.002 2.262 ( 0.312 -2.956 -3.318) 4.455 2.367 ( 1.663 3.773 -0.682) 4.179 2.374 ( -5.427 -2.336 1.269) 6.043 2.422 ( -4.426 0.193 -2.998) 5.349 2.495 ( -0.664 5.062 2.663) 5.758 2.523 ( -2.601 -1.595 -0.241) 3.061 2.576 ( 3.861 -2.791 -1.099) 4.889 2.704 ( -2.409 -1.950 1.050) 3.272 2.720 ( 7.715 7.892 2.325) 11.279 2.830 ( -1.828 1.650 -1.137) 2.712 2.943 ( 3.245 -6.193 2.816) 7.538 3.044 ( -0.333 4.222 3.170) 5.290 3.121 ( -2.391 0.592 -2.052) 3.206 3.208 ( 0.400 -5.770 -3.676) 6.853 3.241 ( 1.023 -0.418 -1.956) 2.247 3.330 ( 3.478 -1.657 1.310) 4.070 3.347 ( -0.203 -0.530 -0.184) 0.597 3.391 ( -1.207 0.966 -2.902) 3.288 3.474 ( -0.450 4.178 0.767) 4.272 3.485 ( -3.026 8.059 2.034) 8.845 3.545 ( 4.103 -3.038 3.227) 6.040 3.665 ( -4.248 -0.135 -2.042) 4.715 3.762 ( 3.948 0.959 3.600) 5.428 3.799 ( -0.981 -0.020 -4.574) 4.679 3.871 ( -0.921 -1.882 1.138) 2.384 3.896 ( 5.372 1.920 2.086) 6.075 3.954 ( -0.123 0.149 1.840) 1.850 4.000 ( 0.242 -1.881 2.213) 2.914 4.039 ( -2.156 -1.129 1.058) 2.654 4.080 ( -8.258 -0.566 -2.205) 8.566 4.148 ( 3.248 1.373 -1.184) 3.720 4.202 ( -2.092 -0.275 -1.281) 2.469 4.223 ( -1.156 -0.200 0.953) 1.512 4.262 ( 0.312 1.449 -2.486) 2.894 4.310 ( 0.471 -0.466 0.460) 0.807 4.331 ( -3.843 2.127 1.291) 4.579 4.384 ( -3.824 -4.147 -0.919) 5.716 4.464 ( -3.196 -2.084 0.311) 3.828 4.496 ( 1.919 3.553 -1.853) 4.443 4.581 ( -3.073 1.773 0.691) 3.614 4.619 ( 1.059 0.952 -2.838) 3.175 4.685 ( 2.714 -3.011 -1.691) 4.392 4.746 ( 0.045 1.559 -1.486) 2.154 4.838 ( 0.042 2.278 4.863) 5.370 4.921 ( -0.548 1.190 -3.648) 3.876 5.002 ( -0.410 -4.877 -1.941) 5.265 5.062 ( -2.096 1.878 3.096) 4.184 5.111 ( 0.340 0.207 4.281) 4.300 5.144 ( 0.267 -0.601 -2.265) 2.359 5.268 ( 1.732 -1.022 5.344) 5.710 5.284 ( -1.137 -1.603 0.813) 2.127 5.380 ( 2.353 1.104 -3.889) 4.678 5.426 ( -1.062 -0.739 -5.177) 5.336 5.524 ( 7.469 -3.182 -1.516) 8.258 5.551 ( 5.372 -2.803 1.401) 6.219 5.615 ( 1.179 0.084 2.853) 3.088 5.646 ( -2.890 0.227 1.655) 3.338 5.656 ( -2.392 -1.591 -1.220) 3.121 5.702 ( -1.148 0.437 -1.939) 2.295 5.739 ( 3.607 -2.171 0.508) 4.241 5.797 ( -2.380 3.000 3.973) 5.518 5.828 ( -0.271 2.523 -2.346) 3.456 5.856 ( -1.720 1.985 1.100) 2.847 5.876 ( -4.650 2.477 -3.364) 6.251 5.911 ( 0.978 -1.416 1.123) 2.055 5.939 ( -3.179 -0.813 0.787) 3.374 5.999 ( 0.082 -0.108 0.815) 0.827 6.053 ( 1.100 -0.637 -0.280) 1.302 6.098 ( -0.550 1.287 -1.441) 2.009 6.144 ( 1.008 -0.331 0.651) 1.245 6.175 ( -0.842 -0.227 -0.525) 1.018 6.237 ( 0.710 -1.211 0.175) 1.414 6.394 ( 1.453 -2.116 0.338) 2.589 6.535 ( -3.383 -11.138 0.598) 11.656 6.594 ( 3.086 6.853 -0.129) 7.517 6.739 ( 0.436 2.669 -1.551) 3.117 6.899 ( -0.538 3.642 1.640) 4.030 7.210 ( 1.921 -1.124 -1.823) 2.877 7.244 ( -0.807 1.462 0.862) 1.879 7.257 ( 0.935 0.270 1.099) 1.468 7.301 ( 0.179 0.715 0.508) 0.895 7.318 ( 0.547 -0.407 -0.237) 0.722 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 15.716 -0.000 4.917) 16.467 0.664 ( 23.842 -0.000 -7.251) 24.920 0.995 ( 8.246 -0.000 -7.077) 10.867 1.176 ( 28.624 -0.000 17.181) 33.384 1.244 ( 0.407 -0.000 -17.020) 17.025 1.369 ( 10.641 -0.000 6.013) 12.222 1.564 ( -0.939 0.000 5.643) 5.721 1.669 ( 2.082 -0.000 0.648) 2.180 1.672 ( -5.052 0.000 0.160) 5.055 1.753 ( -7.075 0.000 -1.184) 7.173 1.805 ( -3.834 0.000 0.387) 3.854 1.854 ( 0.229 -0.000 -0.341) 0.411 1.893 ( 6.333 -0.000 1.279) 6.461 1.982 ( -6.353 0.000 -2.954) 7.006 2.007 ( -1.371 0.000 -0.563) 1.482 2.025 ( -4.447 0.000 2.219) 4.970 2.156 ( -2.857 0.000 -6.296) 6.914 2.163 ( -1.114 0.000 -2.371) 2.620 2.207 ( 5.130 -0.000 -2.337) 5.637 2.245 ( -2.125 0.000 -2.839) 3.546 2.366 ( 0.233 -0.000 -0.932) 0.961 2.373 ( -5.072 0.000 -1.286) 5.233 2.466 ( 10.897 -0.000 -4.534) 11.803 2.505 ( -2.579 0.000 -1.059) 2.788 2.534 ( -2.261 0.000 5.341) 5.800 2.551 ( 0.893 -0.000 2.495) 2.650 2.565 ( -2.979 0.000 1.435) 3.306 2.572 ( -4.915 0.000 3.429) 5.993 2.619 ( 6.061 -0.000 5.880) 8.444 2.843 ( 10.208 -0.000 1.290) 10.289 2.901 ( 3.332 -0.000 2.016) 3.894 3.106 ( -11.069 0.000 -2.750) 11.405 3.123 ( -0.781 0.000 1.518) 1.707 3.164 ( -0.865 0.000 -4.430) 4.513 3.215 ( 10.742 -0.000 2.223) 10.970 3.272 ( 3.430 -0.000 1.479) 3.736 3.291 ( -0.055 0.000 -7.480) 7.480 3.431 ( -6.441 0.000 -2.057) 6.762 3.518 ( -1.130 0.000 -2.950) 3.159 3.560 ( 2.144 -0.000 8.040) 8.321 3.638 ( -5.309 0.000 -1.682) 5.569 3.691 ( 0.485 -0.000 3.089) 3.127 3.696 ( 9.478 -0.000 -3.174) 9.995 3.811 ( -1.218 0.000 -4.797) 4.950 3.932 ( -0.682 0.000 4.112) 4.168 3.964 ( -3.820 0.000 1.946) 4.287 4.001 ( -4.376 0.000 1.157) 4.527 4.035 ( -7.513 0.000 0.149) 7.514 4.038 ( -2.591 0.000 -1.500) 2.994 4.106 ( 2.627 -0.000 2.056) 3.336 4.115 ( 3.567 -0.000 0.528) 3.606 4.132 ( 0.740 -0.000 -0.313) 0.803 4.250 ( -4.274 0.000 -0.769) 4.343 4.253 ( -2.224 0.000 3.019) 3.750 4.349 ( -0.443 0.000 1.774) 1.828 4.398 ( 1.580 -0.000 -8.510) 8.656 4.400 ( -5.348 0.000 -2.503) 5.905 4.514 ( -1.071 0.000 1.751) 2.053 4.540 ( -1.374 0.000 2.087) 2.499 4.614 ( -8.558 0.000 -0.483) 8.572 4.614 ( -8.219 0.000 -2.623) 8.627 4.684 ( 3.225 -0.000 0.290) 3.238 4.844 ( 1.053 -0.000 -2.686) 2.886 4.887 ( 0.736 -0.000 3.473) 3.551 4.922 ( -0.346 0.000 0.540) 0.641 5.015 ( 1.936 -0.000 -1.812) 2.651 5.062 ( -0.020 0.000 -1.124) 1.124 5.089 ( -1.540 0.000 2.642) 3.059 5.141 ( -2.610 0.000 5.000) 5.640 5.163 ( 5.691 -0.000 -0.548) 5.717 5.210 ( 5.486 -0.000 1.442) 5.673 5.235 ( 0.614 -0.000 -3.194) 3.252 5.348 ( 12.702 -0.000 1.373) 12.776 5.474 ( -6.142 0.000 -1.600) 6.347 5.483 ( -0.348 0.000 -9.443) 9.449 5.607 ( -2.488 0.000 -4.150) 4.839 5.633 ( -1.067 0.000 4.972) 5.085 5.641 ( -2.495 0.000 -1.114) 2.732 5.672 ( 7.195 -0.000 -0.926) 7.255 5.750 ( 5.782 -0.000 6.132) 8.428 5.821 ( -4.577 0.000 1.807) 4.921 5.838 ( 0.281 -0.000 0.347) 0.446 5.923 ( -2.010 0.000 -0.595) 2.096 5.942 ( 1.764 -0.000 0.570) 1.854 5.998 ( -4.660 0.000 -2.629) 5.351 6.013 ( -5.342 0.000 -0.076) 5.343 6.031 ( -0.261 0.000 -2.076) 2.092 6.048 ( -0.560 0.000 -1.492) 1.593 6.097 ( 2.069 -0.000 2.764) 3.452 6.127 ( -1.668 0.000 -2.860) 3.311 6.197 ( -1.514 0.000 1.319) 2.008 6.205 ( -1.801 0.000 -0.465) 1.860 6.222 ( 4.327 -0.000 1.456) 4.566 6.329 ( -0.085 0.000 0.506) 0.513 6.600 ( 3.208 -0.000 3.431) 4.697 6.856 ( 4.126 -0.000 -5.481) 6.860 7.034 ( -0.034 0.000 4.551) 4.551 7.172 ( 3.101 -0.000 -3.345) 4.561 7.236 ( -0.912 0.000 1.282) 1.573 7.281 ( -2.537 0.000 3.050) 3.967 7.287 ( 1.499 -0.000 -0.409) 1.554 7.333 ( 1.353 -0.000 1.736) 2.200 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 12.557 -8.826 5.036) 16.153 0.966 ( 19.031 -2.609 -6.426) 20.255 1.131 ( 10.715 -5.515 -6.781) 13.828 1.202 ( 4.215 -2.321 -14.824) 15.586 1.506 ( -0.621 2.177 5.153) 5.629 1.538 ( -6.521 2.801 4.865) 8.605 1.595 ( 1.357 2.325 4.594) 5.325 1.597 ( 9.876 -3.149 4.945) 11.485 1.681 ( 0.313 -2.344 1.999) 3.097 1.751 ( 2.314 -2.525 1.524) 3.749 1.784 ( 4.079 3.966 0.242) 5.694 1.820 ( -3.283 0.491 -0.199) 3.326 1.883 ( -3.008 -3.879 0.244) 4.915 1.944 ( -6.753 0.264 1.836) 7.003 1.968 ( 1.614 1.147 0.544) 2.053 2.023 ( 1.754 -2.107 3.282) 4.276 2.111 ( 1.570 -0.375 -6.524) 6.721 2.165 ( 1.144 -3.231 -2.463) 4.221 2.199 ( -2.556 0.238 1.089) 2.788 2.235 ( -2.245 -0.134 -2.336) 3.242 2.277 ( -1.278 1.921 -3.364) 4.079 2.350 ( 0.029 0.901 -2.074) 2.261 2.424 ( -4.748 4.358 0.232) 6.448 2.481 ( -1.030 2.361 -0.276) 2.591 2.521 ( -3.691 1.282 6.206) 7.334 2.531 ( -5.457 -1.703 4.442) 7.240 2.577 ( 5.077 1.324 -3.715) 6.429 2.613 ( -0.724 -4.379 -2.339) 5.017 2.748 ( 4.139 -4.667 5.691) 8.444 2.906 ( 0.502 4.346 2.268) 4.928 2.920 ( -2.504 4.077 -2.965) 5.628 3.009 ( -2.553 -5.230 -1.615) 6.040 3.090 ( -0.951 -0.073 -2.275) 2.466 3.154 ( -2.354 -3.313 -1.966) 4.515 3.281 ( 0.747 5.010 2.941) 5.857 3.310 ( 6.476 -0.116 0.696) 6.515 3.343 ( -1.585 -0.137 -0.299) 1.619 3.410 ( 4.352 -2.193 -0.135) 4.875 3.487 ( 1.064 0.514 -3.534) 3.727 3.524 ( 0.605 -0.640 -1.082) 1.395 3.643 ( -1.254 3.634 0.320) 3.857 3.723 ( 0.780 0.560 2.693) 2.859 3.750 ( 1.444 1.773 -5.248) 5.724 3.793 ( -0.140 -0.262 0.239) 0.381 3.866 ( -4.220 2.914 -0.146) 5.131 3.924 ( 2.935 -0.339 3.213) 4.365 3.963 ( -3.578 -1.764 3.663) 5.416 3.985 ( -3.861 -0.480 2.673) 4.721 3.995 ( 1.790 1.699 0.704) 2.567 4.091 ( -4.198 2.072 4.137) 6.248 4.149 ( -1.526 -2.678 -2.597) 4.031 4.182 ( -3.260 -4.018 -0.755) 5.229 4.222 ( -1.501 0.061 -0.257) 1.524 4.237 ( 5.711 0.437 -1.515) 5.925 4.296 ( 1.165 3.265 -0.300) 3.480 4.351 ( -3.909 0.229 0.571) 3.957 4.406 ( -3.603 -2.225 -3.326) 5.385 4.442 ( -6.566 -0.245 -2.489) 7.026 4.475 ( -2.941 -0.132 -1.637) 3.369 4.553 ( 4.461 0.092 -0.653) 4.509 4.612 ( 2.639 -4.248 -1.188) 5.141 4.737 ( 2.512 0.419 -1.412) 2.912 4.803 ( -1.275 6.008 -1.702) 6.373 4.886 ( -2.041 0.972 3.805) 4.426 4.925 ( -0.139 -1.025 -0.675) 1.235 4.994 ( 1.300 4.876 -4.505) 6.764 5.063 ( 0.616 -0.997 0.609) 1.321 5.123 ( 2.180 -0.342 1.157) 2.492 5.151 ( 3.283 2.672 4.880) 6.460 5.208 ( 2.139 -0.261 -2.785) 3.521 5.295 ( 3.303 -4.898 0.328) 5.917 5.343 ( 1.690 -6.744 -1.419) 7.095 5.394 ( 2.027 2.798 2.031) 4.007 5.454 ( 2.029 -0.796 -5.782) 6.179 5.528 ( 9.042 -0.263 -0.751) 9.077 5.546 ( -3.538 -2.613 -0.637) 4.444 5.630 ( -0.185 -0.568 0.379) 0.707 5.668 ( 0.726 -3.033 1.878) 3.641 5.712 ( -2.693 3.868 2.159) 5.184 5.773 ( 2.259 1.453 -0.041) 2.686 5.835 ( 0.059 1.871 5.318) 5.638 5.858 ( 0.832 -0.809 0.511) 1.267 5.883 ( -2.287 0.937 0.706) 2.570 5.905 ( -4.657 0.702 -1.478) 4.936 5.923 ( -4.539 2.077 0.759) 5.049 5.943 ( -0.447 1.032 -2.923) 3.132 5.994 ( -1.340 -0.639 -0.031) 1.485 6.032 ( -1.174 -1.777 -1.880) 2.841 6.080 ( -2.461 -1.491 -5.143) 5.893 6.143 ( 2.957 0.841 0.821) 3.182 6.187 ( 0.239 0.188 -0.877) 0.928 6.204 ( 0.059 -1.575 2.278) 2.770 6.307 ( 1.370 -4.040 3.332) 5.413 6.347 ( -1.525 -4.735 1.169) 5.110 6.660 ( 2.830 0.870 3.144) 4.318 6.850 ( 2.110 4.397 -4.768) 6.821 7.013 ( -1.993 5.258 3.448) 6.597 7.177 ( -0.756 -1.849 -2.625) 3.299 7.242 ( -0.825 -0.261 1.468) 1.704 7.270 ( 0.090 0.214 1.926) 1.940 7.305 ( 0.869 -0.302 -0.791) 1.213 7.348 ( 0.921 1.842 0.947) 2.267 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 8.069 -6.504 4.997) 11.506 1.153 ( 2.202 1.843 0.908) 3.012 1.253 ( 3.988 -0.750 -2.301) 4.665 1.324 ( 9.033 -3.455 -4.389) 10.621 1.392 ( -2.074 -0.117 -4.461) 4.921 1.438 ( -0.022 7.566 -0.395) 7.576 1.547 ( -1.900 1.039 -0.875) 2.336 1.707 ( -0.350 1.441 3.533) 3.831 1.732 ( -0.538 1.834 4.530) 4.917 1.759 ( 2.065 -3.545 1.249) 4.289 1.790 ( -3.087 -1.811 4.115) 5.454 1.829 ( -1.004 -1.730 0.083) 2.001 1.874 ( -1.231 -2.341 -1.485) 3.034 1.957 ( 0.574 -1.684 -3.564) 3.984 1.974 ( 0.739 3.529 0.814) 3.696 2.052 ( -2.767 0.621 1.113) 3.047 2.098 ( 0.972 0.816 -1.195) 1.743 2.169 ( -1.527 -0.920 3.699) 4.106 2.183 ( -3.547 -0.861 -1.513) 3.951 2.249 ( 2.167 -2.065 -2.162) 3.692 2.277 ( 0.267 -2.005 2.292) 3.057 2.306 ( -3.047 1.609 -0.744) 3.525 2.386 ( 5.077 -0.861 -0.252) 5.156 2.411 ( -4.812 0.156 -0.575) 4.849 2.466 ( -0.340 1.071 -0.151) 1.134 2.538 ( -4.491 -4.996 7.115) 9.785 2.548 ( -5.437 -0.515 -2.753) 6.116 2.599 ( -0.979 -0.095 -3.341) 3.483 2.776 ( -5.163 0.762 -0.338) 5.230 2.847 ( -1.056 2.480 -6.891) 7.399 2.926 ( -6.848 -3.828 3.959) 8.788 2.957 ( 3.916 -5.393 5.807) 8.840 3.078 ( -3.064 0.680 -3.517) 4.714 3.211 ( 4.352 -3.240 0.081) 5.426 3.262 ( 0.369 -2.415 2.299) 3.354 3.348 ( 1.058 0.817 1.742) 2.196 3.377 ( -2.905 1.712 -3.979) 5.216 3.418 ( -0.892 -0.311 -0.193) 0.964 3.469 ( 6.402 4.096 -1.258) 7.704 3.520 ( -4.040 11.534 1.408) 12.301 3.616 ( 1.368 3.459 -2.939) 4.741 3.658 ( 4.880 -0.837 -1.419) 5.151 3.735 ( -2.423 -1.075 -7.596) 8.046 3.789 ( -3.787 -1.172 3.317) 5.169 3.871 ( 3.868 -0.488 1.133) 4.060 3.921 ( -4.763 -0.302 4.426) 6.509 3.932 ( -6.337 1.336 -0.245) 6.481 3.993 ( 3.010 -1.586 0.520) 3.442 4.040 ( 3.435 -0.527 2.025) 4.022 4.082 ( 2.086 0.862 1.059) 2.493 4.138 ( -0.111 -3.550 0.157) 3.555 4.211 ( 0.086 -3.653 -0.556) 3.696 4.214 ( -0.478 -2.424 1.545) 2.915 4.250 ( -0.913 0.416 0.829) 1.302 4.276 ( 0.131 3.607 -3.243) 4.852 4.331 ( 4.176 2.152 -1.527) 4.940 4.361 ( 4.641 -1.418 -2.705) 5.556 4.434 ( -1.711 -4.114 -0.009) 4.456 4.478 ( -0.695 -0.916 4.589) 4.731 4.602 ( 3.413 1.646 -0.401) 3.811 4.691 ( 2.667 -1.866 -3.424) 4.724 4.717 ( 1.817 8.989 2.744) 9.572 4.734 ( 0.445 0.329 -3.485) 3.528 4.859 ( -3.286 -0.022 5.206) 6.156 4.914 ( 1.368 2.206 -4.585) 5.268 4.984 ( 2.103 -2.624 -2.946) 4.471 5.077 ( 1.928 2.266 1.293) 3.244 5.132 ( -1.201 1.697 -1.127) 2.365 5.182 ( 4.084 2.402 -1.403) 4.941 5.236 ( -2.087 -2.509 -1.985) 3.820 5.320 ( 0.140 0.187 4.950) 4.956 5.398 ( 0.391 1.057 -1.296) 1.717 5.419 ( 3.485 0.986 2.113) 4.193 5.527 ( 1.273 -3.767 -2.210) 4.549 5.576 ( 2.011 -3.482 -2.162) 4.565 5.598 ( -6.119 3.098 1.498) 7.020 5.640 ( 2.157 -1.290 -0.913) 2.674 5.649 ( 2.953 -2.563 1.411) 4.157 5.698 ( 1.372 -1.658 -1.499) 2.622 5.755 ( -2.557 2.589 0.232) 3.646 5.795 ( -5.579 2.822 -0.880) 6.314 5.828 ( -2.394 0.006 3.750) 4.449 5.834 ( -0.021 0.436 -0.043) 0.439 5.870 ( 2.929 1.440 0.100) 3.265 5.910 ( -0.690 -0.254 2.756) 2.852 5.963 ( 4.459 0.824 -1.218) 4.696 5.987 ( -0.967 -1.626 -3.316) 3.818 6.048 ( -0.769 -1.538 -1.645) 2.379 6.055 ( 1.039 -2.805 -0.466) 3.027 6.143 ( -0.466 1.185 -1.634) 2.072 6.193 ( 0.531 0.668 1.370) 1.614 6.241 ( 0.812 -0.845 2.130) 2.431 6.371 ( -0.968 -3.651 2.111) 4.327 6.398 ( -0.735 -7.970 1.680) 8.179 6.696 ( 2.522 2.035 3.055) 4.454 6.799 ( 1.330 6.812 -1.921) 7.201 6.919 ( -3.268 5.154 -0.365) 6.113 7.175 ( -2.510 -3.713 -0.745) 4.543 7.222 ( -2.814 0.144 2.155) 3.547 7.281 ( 1.138 1.281 -0.131) 1.719 7.304 ( -0.549 0.244 -1.339) 1.468 7.337 ( 0.073 1.464 -0.071) 1.467 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( -14.940 11.609 4.520) 19.452 1.126 ( -10.671 13.097 -8.095) 18.734 1.223 ( 0.674 2.799 4.619) 5.443 1.358 ( 4.357 -2.835 6.203) 8.093 1.450 ( 2.638 -3.784 -3.824) 5.992 1.538 ( 4.281 3.787 -0.213) 5.720 1.571 ( 1.504 0.752 0.015) 1.682 1.627 ( 4.410 4.325 -0.675) 6.213 1.728 ( -2.129 6.500 -2.771) 7.380 1.767 ( 0.774 2.453 -0.480) 2.617 1.780 ( -3.774 0.369 0.642) 3.846 1.855 ( 0.786 -0.079 -3.317) 3.410 1.879 ( -2.745 -7.914 1.532) 8.515 1.898 ( 0.564 0.712 2.199) 2.380 1.986 ( -5.933 -3.259 -0.956) 6.837 2.014 ( -1.794 -2.269 2.299) 3.695 2.074 ( -0.370 -3.228 -2.434) 4.060 2.091 ( -1.101 3.247 -3.113) 4.631 2.168 ( -0.990 1.048 0.522) 1.533 2.246 ( -4.854 -1.729 3.068) 5.997 2.283 ( -2.887 -2.252 1.637) 4.011 2.315 ( 1.502 1.358 2.891) 3.530 2.355 ( -5.280 -6.485 -1.655) 8.526 2.435 ( -4.779 -4.115 -2.782) 6.893 2.491 ( 4.964 0.994 -3.461) 6.133 2.544 ( 6.012 -1.857 4.946) 8.003 2.557 ( -3.469 -2.013 10.172) 10.934 2.620 ( 2.414 -3.034 -1.497) 4.156 2.709 ( -2.517 -0.029 -1.074) 2.736 2.770 ( -2.682 -0.742 -6.661) 7.219 2.925 ( -2.790 -4.111 4.806) 6.913 3.009 ( 2.083 2.520 -1.114) 3.454 3.110 ( -0.496 -6.030 -0.242) 6.055 3.182 ( -8.811 4.509 0.146) 9.899 3.261 ( -2.246 4.262 3.007) 5.679 3.301 ( -4.525 -5.325 -0.524) 7.007 3.332 ( -1.638 2.261 0.367) 2.816 3.427 ( 5.227 0.795 0.271) 5.294 3.453 ( 3.771 -2.547 -2.957) 5.427 3.517 ( 1.008 0.427 -3.203) 3.385 3.552 ( -0.018 8.055 -2.464) 8.424 3.681 ( -1.480 -0.513 -0.639) 1.692 3.696 ( 2.255 -1.778 -2.003) 3.501 3.822 ( -2.251 1.097 2.830) 3.779 3.836 ( 0.340 -0.284 0.607) 0.752 3.858 ( -1.920 -1.139 -1.194) 2.532 3.934 ( 0.979 -3.902 -1.922) 4.458 3.999 ( -3.308 4.619 -1.608) 5.904 4.097 ( 4.678 -5.569 0.439) 7.287 4.121 ( 1.212 2.818 2.495) 3.954 4.187 ( 2.713 -1.012 -2.312) 3.705 4.244 ( 3.520 -1.591 1.067) 4.008 4.254 ( 3.526 -3.381 1.079) 5.003 4.288 ( 1.341 4.998 0.657) 5.217 4.329 ( 1.854 -4.516 3.676) 6.111 4.354 ( 5.951 2.973 -2.127) 6.984 4.410 ( 2.726 -2.207 -1.305) 3.742 4.481 ( 1.894 -6.258 -2.689) 7.070 4.524 ( 1.678 -0.716 6.104) 6.370 4.622 ( 1.177 1.812 2.017) 2.956 4.655 ( 0.166 6.355 0.608) 6.387 4.714 ( 1.013 -0.917 -0.599) 1.492 4.747 ( 4.975 5.573 -1.934) 7.717 4.818 ( -2.838 1.756 2.484) 4.160 4.917 ( 0.212 -0.542 -1.335) 1.457 4.996 ( -2.264 -1.951 -6.121) 6.811 5.094 ( 1.493 -1.906 -0.585) 2.491 5.119 ( 3.585 1.801 -0.241) 4.019 5.148 ( -5.112 0.705 -1.331) 5.330 5.246 ( 4.001 -0.854 -3.109) 5.139 5.328 ( -2.237 3.958 0.282) 4.555 5.373 ( 1.560 1.360 6.442) 6.766 5.456 ( -3.257 3.052 0.559) 4.498 5.471 ( -3.628 4.444 1.245) 5.871 5.507 ( -1.300 -1.765 2.986) 3.705 5.570 ( -2.487 4.402 -1.990) 5.433 5.630 ( -0.802 0.218 -4.293) 4.372 5.679 ( -3.864 0.533 1.611) 4.220 5.717 ( -1.334 -1.852 -1.775) 2.891 5.729 ( 2.610 -1.426 -2.379) 3.809 5.796 ( -2.885 -2.089 3.387) 4.916 5.845 ( 4.770 -2.701 0.510) 5.505 5.850 ( 1.183 -3.502 -0.726) 3.767 5.904 ( -1.990 -1.619 -2.793) 3.792 5.917 ( 5.044 1.692 3.460) 6.346 5.982 ( 2.131 -0.007 -2.661) 3.409 6.029 ( 5.629 -0.072 -1.059) 5.728 6.036 ( -0.319 1.442 0.265) 1.500 6.104 ( 1.258 -0.515 2.079) 2.484 6.132 ( 0.486 -1.049 -0.762) 1.385 6.192 ( 0.394 1.005 -0.291) 1.118 6.248 ( -0.386 1.643 0.508) 1.763 6.376 ( -2.353 -0.332 2.195) 3.235 6.481 ( -0.388 -6.973 1.246) 7.094 6.698 ( -1.476 11.563 0.713) 11.678 6.736 ( 0.024 -0.954 5.097) 5.185 6.859 ( 0.538 -0.624 -5.075) 5.141 7.156 ( -4.890 -3.416 0.545) 5.990 7.194 ( -1.890 -0.535 0.714) 2.090 7.263 ( -0.599 1.124 -1.696) 2.121 7.297 ( 0.729 -0.026 -0.562) 0.921 7.322 ( -0.494 1.170 0.123) 1.276 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -13.525 14.168 3.536) 19.904 0.728 ( -16.361 13.186 -10.927) 23.684 1.161 ( -0.013 17.848 1.597) 17.919 1.268 ( -6.428 22.284 -1.067) 23.217 1.390 ( -2.676 5.973 6.813) 9.448 1.485 ( 0.197 4.815 -3.105) 5.733 1.555 ( -0.996 1.239 -1.391) 2.112 1.653 ( 2.751 -0.573 -0.159) 2.814 1.718 ( -3.774 -2.366 -0.220) 4.460 1.760 ( 3.531 -2.421 -3.242) 5.370 1.798 ( 3.844 -4.213 -1.210) 5.830 1.846 ( 0.822 6.171 1.944) 6.522 1.890 ( -0.567 -4.880 2.907) 5.708 1.923 ( -0.115 -1.227 -0.458) 1.315 1.956 ( -3.140 -7.336 -3.127) 8.571 2.006 ( -4.358 -0.604 0.696) 4.454 2.101 ( 3.032 -0.666 0.372) 3.127 2.108 ( -3.004 -6.488 0.446) 7.163 2.180 ( -1.058 -1.276 2.512) 3.010 2.215 ( -0.310 -3.598 -2.099) 4.177 2.284 ( -0.821 -2.734 -1.118) 3.066 2.306 ( -2.371 -6.245 0.416) 6.693 2.353 ( -0.850 0.236 1.744) 1.954 2.463 ( 1.179 -2.463 3.358) 4.328 2.495 ( -0.284 2.375 0.505) 2.445 2.607 ( 0.192 2.615 5.708) 6.282 2.634 ( -0.294 -1.554 2.803) 3.218 2.662 ( 1.862 3.582 -2.888) 4.963 2.681 ( 4.571 -1.325 -0.779) 4.823 2.743 ( -2.661 -6.735 -3.720) 8.141 2.924 ( -7.582 9.831 -2.713) 12.708 2.960 ( 0.674 0.049 3.877) 3.936 3.042 ( 3.612 -0.918 -3.379) 5.030 3.173 ( -4.084 -4.872 2.927) 6.998 3.220 ( -4.393 -2.361 1.681) 5.263 3.270 ( 1.028 -2.111 -2.415) 3.368 3.300 ( -2.391 0.999 -0.737) 2.694 3.437 ( -2.139 -1.544 1.313) 2.946 3.485 ( -0.202 -4.142 -1.755) 4.503 3.543 ( 5.577 2.120 -0.588) 5.995 3.604 ( 2.061 -7.108 -0.808) 7.445 3.644 ( 0.728 4.286 0.488) 4.375 3.749 ( 1.083 -3.965 1.523) 4.383 3.791 ( -2.536 -2.545 -0.529) 3.632 3.815 ( -0.037 0.591 0.871) 1.053 3.857 ( -4.081 0.305 -3.382) 5.309 3.959 ( 2.910 -2.622 0.731) 3.985 4.032 ( 4.856 -1.431 -0.449) 5.083 4.059 ( 2.255 8.470 -1.881) 8.964 4.192 ( -2.060 1.024 0.945) 2.487 4.202 ( 0.803 -0.819 -2.589) 2.832 4.240 ( 1.279 3.808 2.653) 4.814 4.316 ( 4.869 -2.451 2.011) 5.810 4.346 ( 1.405 0.019 -1.074) 1.769 4.374 ( 4.167 -0.670 -1.151) 4.374 4.421 ( -2.595 -2.027 0.182) 3.298 4.477 ( 1.196 -1.542 2.328) 3.038 4.549 ( 2.016 -4.290 -0.557) 4.773 4.584 ( 4.262 4.805 0.314) 6.431 4.628 ( 6.903 1.323 -0.147) 7.031 4.640 ( 0.657 -2.680 1.459) 3.122 4.714 ( 0.214 5.461 1.527) 5.674 4.746 ( 0.592 -2.781 -0.846) 2.967 4.805 ( 0.490 -1.236 -0.252) 1.353 4.895 ( -5.402 -3.062 -2.636) 6.746 4.938 ( -2.637 0.968 -4.089) 4.960 5.047 ( -5.388 -0.355 -0.330) 5.409 5.134 ( 0.768 0.236 -0.711) 1.073 5.178 ( 3.529 -3.678 -0.326) 5.108 5.242 ( -1.158 3.557 1.175) 3.921 5.296 ( 3.531 3.718 -0.099) 5.128 5.354 ( -4.777 4.349 0.114) 6.461 5.398 ( -0.054 5.544 1.311) 5.697 5.421 ( -1.948 0.950 2.209) 3.095 5.475 ( -0.532 3.603 1.035) 3.786 5.501 ( -0.020 3.135 1.283) 3.388 5.597 ( -0.412 -0.353 -4.201) 4.236 5.659 ( -1.959 -3.052 1.742) 4.023 5.699 ( -1.997 -1.437 0.100) 2.462 5.742 ( -0.144 0.595 3.091) 3.151 5.822 ( 0.907 -3.842 -0.912) 4.052 5.864 ( -2.569 -1.570 -4.228) 5.190 5.873 ( 0.501 0.248 0.396) 0.685 5.902 ( -1.967 -3.683 -1.301) 4.374 5.989 ( 0.857 -2.121 -0.717) 2.397 6.012 ( 2.628 2.810 1.923) 4.301 6.044 ( 5.840 2.614 -1.462) 6.563 6.103 ( 0.914 1.093 1.221) 1.876 6.110 ( 1.411 0.142 -0.482) 1.497 6.165 ( 1.214 -0.824 1.890) 2.393 6.185 ( 0.328 1.098 -0.945) 1.485 6.219 ( 1.785 3.247 -0.602) 3.754 6.345 ( -0.123 4.025 2.263) 4.619 6.524 ( -1.691 -1.654 0.539) 2.426 6.537 ( -5.393 6.872 0.312) 8.741 6.777 ( 0.024 -0.388 5.767) 5.780 6.865 ( 0.269 -4.610 -5.845) 7.449 7.140 ( -2.307 -0.525 4.034) 4.677 7.182 ( -0.080 -3.040 -3.520) 4.652 7.248 ( -0.900 -1.623 -0.784) 2.015 7.299 ( -0.645 1.613 0.223) 1.752 7.309 ( 1.127 0.245 -0.428) 1.230 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 0.000 16.605 0.000) 16.605 0.364 ( 0.000 17.353 0.000) 17.353 0.803 ( 0.000 37.423 0.000) 37.423 1.086 ( 0.000 12.548 0.000) 12.548 1.319 ( 0.000 13.312 0.000) 13.312 1.338 ( 0.000 4.620 0.000) 4.620 1.579 ( 0.000 0.341 0.000) 0.341 1.688 ( -0.000 -1.894 -0.000) 1.894 1.704 ( -0.000 -2.850 -0.000) 2.850 1.768 ( 0.000 7.724 0.000) 7.724 1.838 ( -0.000 -4.160 -0.000) 4.160 1.877 ( -0.000 -5.714 -0.000) 5.714 1.921 ( -0.000 -1.033 -0.000) 1.033 1.945 ( -0.000 -2.466 -0.000) 2.466 2.010 ( -0.000 -3.104 -0.000) 3.104 2.025 ( -0.000 -11.210 -0.000) 11.210 2.110 ( -0.000 -2.198 -0.000) 2.198 2.132 ( 0.000 1.681 0.000) 1.681 2.184 ( -0.000 -7.314 -0.000) 7.314 2.277 ( -0.000 -3.014 -0.000) 3.014 2.298 ( 0.000 0.622 0.000) 0.622 2.335 ( 0.000 1.585 0.000) 1.585 2.352 ( -0.000 -5.963 -0.000) 5.963 2.498 ( -0.000 -3.909 -0.000) 3.909 2.512 ( 0.000 2.684 0.000) 2.684 2.518 ( 0.000 12.007 0.000) 12.007 2.573 ( 0.000 1.782 0.000) 1.782 2.694 ( 0.000 2.379 0.000) 2.379 2.701 ( -0.000 -1.448 -0.000) 1.448 2.743 ( 0.000 9.136 0.000) 9.136 2.847 ( -0.000 -8.117 -0.000) 8.117 2.965 ( -0.000 -2.187 -0.000) 2.187 3.045 ( 0.000 3.875 0.000) 3.875 3.188 ( -0.000 -3.000 -0.000) 3.000 3.233 ( 0.000 5.565 0.000) 5.565 3.255 ( -0.000 -12.726 -0.000) 12.726 3.369 ( -0.000 -7.194 -0.000) 7.194 3.441 ( -0.000 -1.616 -0.000) 1.616 3.504 ( 0.000 1.767 0.000) 1.767 3.550 ( 0.000 2.574 0.000) 2.574 3.614 ( 0.000 0.112 0.000) 0.112 3.703 ( -0.000 -5.587 -0.000) 5.587 3.808 ( -0.000 -4.096 -0.000) 4.096 3.816 ( 0.000 0.813 0.000) 0.813 3.818 ( -0.000 -5.408 -0.000) 5.408 3.860 ( -0.000 -10.197 -0.000) 10.197 3.894 ( 0.000 13.512 0.000) 13.512 4.050 ( -0.000 -2.537 -0.000) 2.537 4.074 ( 0.000 1.331 0.000) 1.331 4.144 ( 0.000 7.174 0.000) 7.174 4.212 ( 0.000 1.409 0.000) 1.409 4.256 ( -0.000 -1.932 -0.000) 1.932 4.306 ( -0.000 -0.824 -0.000) 0.824 4.381 ( 0.000 2.297 0.000) 2.297 4.381 ( -0.000 -0.094 -0.000) 0.094 4.432 ( -0.000 -0.961 -0.000) 0.961 4.443 ( 0.000 7.905 0.000) 7.905 4.616 ( 0.000 5.409 0.000) 5.409 4.625 ( -0.000 -3.523 -0.000) 3.523 4.628 ( -0.000 -4.568 -0.000) 4.568 4.736 ( -0.000 -4.426 -0.000) 4.426 4.789 ( 0.000 0.509 0.000) 0.509 4.790 ( -0.000 -7.641 -0.000) 7.641 4.792 ( -0.000 -5.358 -0.000) 5.358 4.832 ( -0.000 -4.029 -0.000) 4.029 4.873 ( 0.000 0.325 0.000) 0.325 4.994 ( -0.000 -0.534 -0.000) 0.534 5.189 ( -0.000 -0.639 -0.000) 0.639 5.231 ( 0.000 2.406 0.000) 2.406 5.242 ( 0.000 0.149 0.000) 0.149 5.246 ( 0.000 5.861 0.000) 5.861 5.264 ( 0.000 5.760 0.000) 5.760 5.302 ( 0.000 7.100 0.000) 7.100 5.356 ( 0.000 2.478 0.000) 2.478 5.437 ( 0.000 4.754 0.000) 4.754 5.502 ( -0.000 -1.293 -0.000) 1.293 5.589 ( -0.000 -0.383 -0.000) 0.383 5.687 ( -0.000 -1.624 -0.000) 1.624 5.697 ( -0.000 -1.701 -0.000) 1.701 5.769 ( -0.000 -0.328 -0.000) 0.328 5.840 ( -0.000 -0.928 -0.000) 0.928 5.865 ( -0.000 -1.158 -0.000) 1.158 5.870 ( 0.000 0.939 0.000) 0.939 5.892 ( -0.000 -4.238 -0.000) 4.238 6.005 ( -0.000 -0.792 -0.000) 0.792 6.010 ( 0.000 2.414 0.000) 2.414 6.079 ( 0.000 1.259 0.000) 1.259 6.085 ( 0.000 1.099 0.000) 1.099 6.096 ( 0.000 2.488 0.000) 2.488 6.170 ( 0.000 1.436 0.000) 1.436 6.190 ( -0.000 -2.973 -0.000) 2.973 6.218 ( 0.000 3.533 0.000) 3.533 6.302 ( 0.000 6.692 0.000) 6.692 6.418 ( 0.000 5.478 0.000) 5.478 6.519 ( -0.000 -0.251 -0.000) 0.251 6.795 ( 0.000 0.121 0.000) 0.121 6.915 ( -0.000 -6.841 -0.000) 6.841 7.126 ( 0.000 0.704 0.000) 0.704 7.217 ( -0.000 -3.099 -0.000) 3.099 7.264 ( -0.000 -3.175 -0.000) 3.175 7.277 ( 0.000 1.454 0.000) 1.454 7.312 ( 0.000 0.701 0.000) 0.701 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 12.157 -0.000 5.348) 13.281 1.135 ( 8.942 -0.000 -3.098) 9.463 1.253 ( 10.181 -0.000 -5.177) 11.422 1.261 ( 14.255 -0.000 -7.034) 15.896 1.477 ( -6.544 0.000 1.481) 6.709 1.510 ( -3.765 0.000 2.034) 4.279 1.614 ( -0.003 0.000 2.490) 2.490 1.652 ( -1.701 0.000 -1.260) 2.117 1.667 ( -3.362 0.000 1.281) 3.598 1.734 ( -6.513 0.000 5.448) 8.491 1.796 ( 3.773 -0.000 -0.392) 3.793 1.809 ( 3.053 -0.000 4.253) 5.235 1.881 ( -2.707 0.000 -1.379) 3.037 1.916 ( 2.280 -0.000 -2.550) 3.420 2.023 ( -5.431 0.000 4.782) 7.236 2.050 ( 3.374 -0.000 1.191) 3.578 2.114 ( 0.264 -0.000 -3.303) 3.314 2.159 ( -1.504 0.000 -3.349) 3.672 2.173 ( 3.349 -0.000 0.594) 3.401 2.177 ( 0.748 -0.000 7.736) 7.773 2.265 ( 3.121 -0.000 -4.562) 5.528 2.360 ( -7.783 0.000 0.742) 7.818 2.380 ( -2.130 0.000 -2.917) 3.612 2.424 ( -6.602 0.000 3.847) 7.641 2.455 ( -5.949 0.000 3.274) 6.791 2.482 ( -0.752 0.000 -5.345) 5.397 2.578 ( -2.418 0.000 -2.277) 3.321 2.587 ( -2.125 0.000 -1.412) 2.551 2.744 ( -4.101 0.000 3.960) 5.701 2.842 ( -6.755 0.000 -3.465) 7.592 2.906 ( -0.172 0.000 4.295) 4.298 2.928 ( -2.612 0.000 2.393) 3.543 3.098 ( -1.907 0.000 -4.193) 4.606 3.143 ( 5.481 -0.000 -4.819) 7.298 3.254 ( -5.088 0.000 5.762) 7.687 3.375 ( 0.359 -0.000 4.069) 4.085 3.382 ( -1.045 0.000 -3.033) 3.208 3.410 ( 3.275 -0.000 0.595) 3.328 3.556 ( 9.846 -0.000 -4.543) 10.843 3.578 ( 6.417 -0.000 -3.141) 7.145 3.661 ( 0.567 -0.000 -4.463) 4.499 3.678 ( -0.079 0.000 -4.135) 4.136 3.758 ( -3.075 0.000 -0.305) 3.090 3.765 ( -7.517 0.000 2.359) 7.879 3.854 ( 2.372 -0.000 6.511) 6.930 3.952 ( -12.227 0.000 0.529) 12.238 3.952 ( -2.103 0.000 5.899) 6.263 3.985 ( 4.731 -0.000 0.091) 4.732 4.003 ( 5.783 -0.000 1.209) 5.908 4.065 ( -0.368 0.000 1.437) 1.483 4.131 ( -7.010 0.000 -1.499) 7.169 4.159 ( 1.594 -0.000 -2.156) 2.681 4.180 ( 3.359 -0.000 1.921) 3.870 4.218 ( -1.396 0.000 -1.619) 2.138 4.287 ( -1.637 0.000 -2.565) 3.043 4.343 ( -3.611 0.000 -4.313) 5.626 4.384 ( 9.346 -0.000 -0.141) 9.347 4.410 ( 4.155 -0.000 -2.576) 4.888 4.515 ( 2.582 -0.000 4.130) 4.870 4.610 ( -0.014 0.000 2.653) 2.653 4.624 ( 7.492 -0.000 -3.182) 8.139 4.749 ( 0.352 -0.000 -2.711) 2.734 4.832 ( 0.671 -0.000 3.209) 3.278 4.847 ( -4.670 0.000 3.045) 5.575 4.921 ( -0.236 0.000 -2.288) 2.300 4.982 ( -1.137 0.000 -4.608) 4.747 5.131 ( 2.982 -0.000 1.248) 3.232 5.149 ( 1.179 -0.000 -0.466) 1.268 5.207 ( 2.502 -0.000 -5.109) 5.689 5.221 ( 3.657 -0.000 -5.702) 6.774 5.343 ( 2.135 -0.000 3.766) 4.329 5.347 ( 3.706 -0.000 4.637) 5.936 5.458 ( -1.143 0.000 2.771) 2.998 5.480 ( 5.432 -0.000 -4.449) 7.021 5.510 ( 4.840 -0.000 0.751) 4.898 5.570 ( -0.786 0.000 1.208) 1.441 5.630 ( -2.879 0.000 1.225) 3.128 5.677 ( 2.573 -0.000 -1.622) 3.041 5.685 ( -3.850 0.000 1.668) 4.196 5.781 ( -3.434 0.000 0.865) 3.541 5.795 ( -5.854 0.000 0.750) 5.902 5.853 ( 0.458 -0.000 1.068) 1.162 5.866 ( -2.053 0.000 -3.492) 4.051 5.876 ( -2.205 0.000 2.056) 3.015 5.928 ( -0.090 0.000 0.519) 0.527 5.943 ( 3.469 -0.000 -0.647) 3.529 5.971 ( -0.160 0.000 -0.709) 0.727 5.992 ( -0.269 0.000 -5.950) 5.956 6.042 ( 2.214 -0.000 1.710) 2.797 6.167 ( 0.769 -0.000 -3.976) 4.050 6.203 ( 0.105 -0.000 2.209) 2.211 6.221 ( 2.498 -0.000 2.310) 3.402 6.314 ( -0.617 0.000 3.461) 3.516 6.318 ( 0.636 -0.000 1.951) 2.052 6.718 ( 1.756 -0.000 3.770) 4.159 6.868 ( 0.947 -0.000 -3.695) 3.815 7.017 ( -4.874 0.000 4.229) 6.453 7.113 ( -2.957 0.000 -3.570) 4.636 7.224 ( -2.194 0.000 2.590) 3.394 7.297 ( 1.414 -0.000 0.721) 1.587 7.302 ( -0.345 0.000 -1.598) 1.635 7.359 ( -0.787 0.000 -0.495) 0.929 ======================= Grid point 17 (12/44) ======================= q-point: (-0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -3.815 4.725 4.274) 7.426 1.196 ( 3.202 -1.791 1.640) 4.019 1.288 ( -2.985 4.762 -3.636) 6.694 1.389 ( 1.837 5.739 -0.957) 6.101 1.422 ( 5.601 -0.597 0.213) 5.637 1.507 ( 1.307 -5.672 -2.701) 6.416 1.534 ( 7.005 2.071 -3.769) 8.220 1.672 ( -4.404 -6.446 1.711) 7.992 1.713 ( 0.702 -2.619 3.634) 4.534 1.729 ( 0.283 -2.887 6.506) 7.123 1.814 ( 1.323 4.422 1.441) 4.835 1.845 ( 2.069 1.228 -4.289) 4.918 1.870 ( 0.301 -0.521 0.182) 0.629 1.900 ( -4.587 0.426 -1.055) 4.726 1.964 ( -2.245 -2.747 0.751) 3.626 1.998 ( -3.673 0.669 -3.755) 5.295 2.060 ( -5.911 1.551 -0.687) 6.150 2.134 ( -9.903 -3.214 -3.407) 10.955 2.171 ( 0.272 3.605 -0.685) 3.680 2.230 ( -2.281 0.666 1.286) 2.702 2.267 ( -0.261 1.404 1.179) 1.852 2.296 ( -2.759 -1.745 -2.100) 3.882 2.345 ( -0.881 -0.422 2.482) 2.667 2.372 ( 3.358 0.396 1.590) 3.736 2.425 ( -2.454 -3.983 4.223) 6.302 2.459 ( 1.577 -2.565 -0.918) 3.148 2.538 ( 0.252 -0.366 -2.943) 2.977 2.555 ( -3.655 -3.428 -0.435) 5.030 2.700 ( -4.232 0.715 3.085) 5.286 2.783 ( -1.473 -0.840 -1.505) 2.267 2.889 ( -4.434 0.704 6.781) 8.132 2.934 ( -3.392 -6.129 1.627) 7.191 3.059 ( 0.873 2.010 0.565) 2.264 3.169 ( -1.325 -5.180 -3.821) 6.572 3.283 ( 3.319 3.270 3.923) 6.091 3.344 ( -2.697 2.292 -0.567) 3.584 3.384 ( 0.511 1.145 -0.112) 1.259 3.418 ( 2.988 0.943 -4.621) 5.583 3.549 ( -3.107 1.832 -1.098) 3.770 3.581 ( -2.434 6.030 -1.121) 6.599 3.678 ( 1.829 1.636 -0.923) 2.622 3.679 ( -3.748 4.120 -3.751) 6.715 3.738 ( 5.263 5.435 -0.742) 7.602 3.750 ( 2.456 -4.996 0.848) 5.631 3.811 ( -2.567 -5.437 -2.013) 6.340 3.866 ( -3.049 -1.971 -2.054) 4.171 3.906 ( -3.825 5.251 4.739) 8.041 4.015 ( 0.476 -0.611 -0.699) 1.043 4.053 ( 1.908 -1.059 0.953) 2.382 4.102 ( -0.314 -2.002 -0.911) 2.222 4.123 ( 4.675 -5.106 0.116) 6.924 4.171 ( -0.016 -4.242 1.207) 4.411 4.223 ( 3.507 0.355 -0.987) 3.660 4.251 ( 0.567 0.513 0.274) 0.812 4.318 ( 3.215 -5.375 -2.329) 6.682 4.321 ( 0.545 -2.004 -0.438) 2.123 4.458 ( 6.280 4.928 2.285) 8.303 4.497 ( 7.605 5.180 -1.151) 9.273 4.558 ( 3.507 2.227 4.260) 5.951 4.623 ( -0.703 -1.059 2.951) 3.213 4.716 ( 4.840 0.312 -3.908) 6.228 4.729 ( 0.579 1.680 -3.687) 4.093 4.807 ( -1.303 -1.310 3.914) 4.328 4.863 ( 0.087 1.084 4.140) 4.280 4.911 ( 1.135 -0.314 -2.567) 2.824 4.949 ( -1.197 -1.058 -3.000) 3.399 5.109 ( -2.719 2.302 -1.387) 3.823 5.141 ( -3.763 -0.891 -2.709) 4.721 5.186 ( 2.242 4.674 -2.470) 5.742 5.253 ( 4.314 0.878 -4.429) 6.245 5.351 ( -1.872 2.359 7.006) 7.626 5.437 ( 3.594 0.221 2.454) 4.357 5.485 ( 2.071 -1.842 -0.012) 2.772 5.509 ( -1.682 1.160 0.643) 2.142 5.546 ( -3.198 2.483 2.799) 4.922 5.564 ( 2.249 -3.800 -2.044) 4.866 5.617 ( -2.261 -0.322 1.470) 2.716 5.665 ( 0.593 -0.068 -0.546) 0.809 5.689 ( -0.570 1.578 -0.436) 1.734 5.744 ( 0.630 -1.684 -1.321) 2.231 5.756 ( -0.834 -3.269 -1.784) 3.816 5.765 ( -3.949 1.566 -1.927) 4.665 5.837 ( -2.132 -0.289 0.287) 2.171 5.878 ( -2.246 -0.922 -4.918) 5.484 5.916 ( -0.293 -0.992 3.417) 3.570 5.979 ( 1.404 -1.925 -0.955) 2.566 6.012 ( 6.490 0.293 0.065) 6.497 6.041 ( 4.353 -1.200 0.773) 4.581 6.094 ( 2.672 0.276 1.946) 3.317 6.144 ( -0.294 1.356 -2.321) 2.704 6.216 ( 1.645 1.036 0.607) 2.036 6.255 ( 0.439 -0.569 0.344) 0.797 6.340 ( 0.145 -1.143 2.382) 2.646 6.367 ( 2.562 -3.438 1.662) 4.599 6.740 ( -1.778 0.899 5.540) 5.888 6.866 ( 2.158 1.377 -3.058) 3.988 6.906 ( -6.648 6.149 2.838) 9.490 7.074 ( -3.625 -3.754 -2.748) 5.899 7.203 ( -1.986 0.572 2.454) 3.208 7.274 ( -2.218 -0.115 -2.495) 3.340 7.311 ( 1.215 1.042 0.071) 1.602 7.340 ( -0.318 0.483 -0.618) 0.846 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -8.721 15.057 3.194) 17.691 0.991 ( -11.718 12.089 -9.093) 19.135 1.334 ( 2.603 -5.612 1.187) 6.299 1.378 ( 2.589 2.438 0.560) 3.600 1.490 ( 0.602 3.977 3.182) 5.129 1.571 ( 1.411 -3.904 1.172) 4.313 1.658 ( -1.032 -0.645 2.154) 2.474 1.691 ( -0.133 -0.145 -1.426) 1.440 1.702 ( 1.918 -3.351 -0.629) 3.912 1.756 ( -0.750 2.959 -2.442) 3.910 1.766 ( -4.006 0.904 -3.380) 5.319 1.800 ( 0.612 5.742 -0.030) 5.774 1.872 ( 2.200 1.479 -1.160) 2.894 1.895 ( -2.042 -4.020 -0.881) 4.594 1.917 ( -1.356 4.660 -0.895) 4.935 1.937 ( -1.566 -1.870 -0.014) 2.439 2.018 ( -0.578 -5.449 1.813) 5.772 2.057 ( -3.946 -6.164 -2.667) 7.789 2.148 ( -4.085 -1.627 0.969) 4.503 2.162 ( -1.506 0.773 1.088) 2.012 2.247 ( 0.340 1.398 -0.098) 1.442 2.258 ( 0.902 1.487 -0.595) 1.838 2.360 ( -1.073 -2.919 0.813) 3.214 2.407 ( -0.975 2.049 1.507) 2.724 2.498 ( -0.676 -6.539 3.710) 7.548 2.513 ( -1.504 -5.250 -1.408) 5.640 2.556 ( 2.015 -1.392 0.153) 2.453 2.609 ( 2.245 -7.540 0.677) 7.896 2.644 ( -1.872 0.990 0.789) 2.260 2.804 ( 2.957 0.673 1.056) 3.212 2.880 ( -3.190 -3.350 8.809) 9.950 2.943 ( -2.884 -6.754 -1.297) 7.458 3.086 ( 2.575 -0.336 -0.620) 2.670 3.198 ( -1.817 2.102 -2.715) 3.885 3.209 ( -0.740 6.159 -3.289) 7.021 3.277 ( -1.528 3.153 2.139) 4.105 3.315 ( -1.453 3.408 -1.477) 3.988 3.446 ( -2.600 1.654 -0.188) 3.087 3.469 ( -4.886 2.586 0.763) 5.580 3.522 ( -0.505 0.008 -3.635) 3.670 3.594 ( 4.689 -0.058 0.274) 4.698 3.644 ( -1.801 -0.303 -1.287) 2.234 3.737 ( -0.655 3.307 0.323) 3.387 3.807 ( 0.504 -4.628 0.300) 4.665 3.827 ( -1.121 1.722 2.615) 3.326 3.852 ( -0.514 0.826 -1.774) 2.023 3.958 ( 11.185 -3.131 -2.386) 11.858 3.959 ( -5.343 4.366 -1.450) 7.050 4.103 ( 1.973 -3.748 0.367) 4.252 4.148 ( 1.603 -3.031 0.381) 3.450 4.224 ( 0.577 -5.728 0.345) 5.768 4.240 ( 4.837 -2.357 -1.718) 5.648 4.290 ( 3.958 -0.402 1.262) 4.174 4.312 ( 0.717 -3.820 3.636) 5.322 4.355 ( 0.822 -3.176 2.811) 4.321 4.367 ( -1.746 -4.588 -3.201) 5.860 4.440 ( 1.038 7.449 -4.022) 8.529 4.526 ( 7.271 4.828 0.471) 8.741 4.630 ( 2.322 0.739 3.182) 4.008 4.635 ( 0.193 1.396 3.374) 3.657 4.672 ( -0.104 1.976 -2.585) 3.255 4.759 ( -3.078 3.405 2.264) 5.118 4.808 ( 3.650 1.411 -0.325) 3.927 4.845 ( -0.603 0.080 -3.238) 3.294 4.915 ( 0.559 3.877 -0.011) 3.917 4.949 ( 1.730 -0.865 -2.182) 2.916 5.025 ( -7.449 -0.693 -1.531) 7.637 5.106 ( 3.074 -0.743 0.513) 3.204 5.146 ( -3.016 1.122 -2.551) 4.106 5.248 ( -1.306 2.754 0.859) 3.167 5.375 ( 0.700 -3.048 4.467) 5.453 5.424 ( -0.921 5.274 0.646) 5.392 5.460 ( 1.713 4.110 0.322) 4.464 5.512 ( -1.345 0.936 -0.122) 1.643 5.534 ( 3.211 2.095 -0.486) 3.865 5.566 ( 0.080 2.576 -2.896) 3.877 5.618 ( -1.455 3.328 0.154) 3.635 5.635 ( -2.333 1.642 0.748) 2.949 5.653 ( -2.759 -3.337 5.416) 6.934 5.711 ( 0.541 -3.695 -5.684) 6.801 5.752 ( -2.801 -0.550 3.541) 4.548 5.809 ( -0.331 -4.751 -3.742) 6.057 5.835 ( -0.574 -1.836 -2.041) 2.804 5.844 ( 0.689 -2.362 -1.090) 2.691 5.941 ( -1.295 -2.439 -0.276) 2.775 6.057 ( 3.841 -3.900 0.378) 5.487 6.082 ( 2.340 2.930 0.899) 3.856 6.115 ( 5.773 0.004 0.975) 5.854 6.125 ( 0.336 0.471 0.435) 0.724 6.131 ( 0.587 -0.907 0.295) 1.120 6.227 ( 1.915 2.478 -0.774) 3.226 6.264 ( 2.564 1.254 -0.361) 2.876 6.363 ( 1.118 -0.491 1.324) 1.801 6.459 ( 3.665 -3.339 0.435) 4.976 6.655 ( -10.113 4.193 2.967) 11.342 6.790 ( -4.324 1.056 4.659) 6.444 6.859 ( 1.720 3.471 -4.258) 5.756 7.075 ( -0.038 -4.240 0.488) 4.268 7.178 ( -1.158 1.129 -0.000) 1.617 7.227 ( -2.482 -0.472 -1.878) 3.147 7.321 ( 1.439 0.857 0.018) 1.675 7.329 ( -0.125 1.144 0.011) 1.151 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 0.000 17.191 0.000) 17.191 0.709 ( 0.000 16.079 0.000) 16.079 1.343 ( 0.000 10.187 0.000) 10.187 1.400 ( 0.000 8.511 0.000) 8.511 1.453 ( -0.000 -9.856 -0.000) 9.856 1.523 ( 0.000 23.536 0.000) 23.536 1.613 ( 0.000 11.609 0.000) 11.609 1.645 ( -0.000 -1.171 -0.000) 1.171 1.662 ( -0.000 -1.843 -0.000) 1.843 1.759 ( -0.000 -5.169 -0.000) 5.169 1.763 ( -0.000 -4.467 -0.000) 4.467 1.801 ( -0.000 -4.575 -0.000) 4.575 1.863 ( -0.000 -4.542 -0.000) 4.542 1.911 ( 0.000 0.437 0.000) 0.437 1.953 ( -0.000 -1.741 -0.000) 1.741 1.957 ( -0.000 -1.324 -0.000) 1.324 2.027 ( -0.000 -2.541 -0.000) 2.541 2.098 ( 0.000 0.885 0.000) 0.885 2.140 ( -0.000 -1.923 -0.000) 1.923 2.163 ( -0.000 -10.202 -0.000) 10.202 2.246 ( 0.000 0.497 0.000) 0.497 2.328 ( -0.000 -1.131 -0.000) 1.131 2.328 ( 0.000 1.388 0.000) 1.388 2.392 ( -0.000 -4.886 -0.000) 4.886 2.549 ( -0.000 -4.027 -0.000) 4.027 2.568 ( 0.000 1.101 0.000) 1.101 2.577 ( -0.000 -9.476 -0.000) 9.476 2.655 ( -0.000 -2.946 -0.000) 2.946 2.692 ( -0.000 -3.014 -0.000) 3.014 2.790 ( 0.000 8.318 0.000) 8.318 2.938 ( -0.000 -7.613 -0.000) 7.613 2.996 ( 0.000 14.039 0.000) 14.039 3.022 ( -0.000 -7.866 -0.000) 7.866 3.141 ( 0.000 0.419 0.000) 0.419 3.156 ( 0.000 3.814 0.000) 3.814 3.238 ( -0.000 -1.940 -0.000) 1.940 3.321 ( 0.000 3.216 0.000) 3.216 3.400 ( -0.000 -0.255 -0.000) 0.255 3.412 ( -0.000 -5.130 -0.000) 5.130 3.563 ( -0.000 -4.777 -0.000) 4.777 3.638 ( 0.000 6.749 0.000) 6.749 3.661 ( -0.000 -6.056 -0.000) 6.056 3.707 ( -0.000 -5.082 -0.000) 5.082 3.785 ( 0.000 8.965 0.000) 8.965 3.806 ( 0.000 3.327 0.000) 3.327 3.831 ( -0.000 -0.420 -0.000) 0.420 3.931 ( -0.000 -7.095 -0.000) 7.095 4.090 ( -0.000 -0.709 -0.000) 0.709 4.154 ( -0.000 -3.070 -0.000) 3.070 4.186 ( -0.000 -3.178 -0.000) 3.178 4.211 ( 0.000 13.149 0.000) 13.149 4.280 ( -0.000 -4.451 -0.000) 4.451 4.314 ( 0.000 2.846 0.000) 2.846 4.343 ( -0.000 -4.816 -0.000) 4.816 4.356 ( -0.000 -0.473 -0.000) 0.473 4.407 ( -0.000 -2.636 -0.000) 2.636 4.480 ( -0.000 -5.838 -0.000) 5.838 4.561 ( 0.000 2.545 0.000) 2.545 4.606 ( 0.000 1.662 0.000) 1.662 4.614 ( -0.000 -1.002 -0.000) 1.002 4.669 ( -0.000 -0.789 -0.000) 0.789 4.746 ( -0.000 -4.373 -0.000) 4.373 4.804 ( 0.000 1.133 0.000) 1.133 4.836 ( 0.000 11.372 0.000) 11.372 4.854 ( 0.000 4.908 0.000) 4.908 4.908 ( 0.000 2.410 0.000) 2.410 4.986 ( -0.000 -0.561 -0.000) 0.561 5.102 ( -0.000 -3.879 -0.000) 3.879 5.197 ( -0.000 -3.616 -0.000) 3.616 5.202 ( -0.000 -0.713 -0.000) 0.713 5.355 ( 0.000 5.247 0.000) 5.247 5.407 ( 0.000 6.506 0.000) 6.506 5.439 ( 0.000 3.249 0.000) 3.249 5.494 ( 0.000 8.456 0.000) 8.456 5.503 ( -0.000 -3.528 -0.000) 3.528 5.541 ( 0.000 4.667 0.000) 4.667 5.582 ( -0.000 -0.276 -0.000) 0.276 5.605 ( -0.000 -0.861 -0.000) 0.861 5.655 ( -0.000 -1.492 -0.000) 1.492 5.750 ( -0.000 -2.299 -0.000) 2.299 5.781 ( -0.000 -5.720 -0.000) 5.720 5.818 ( -0.000 -1.732 -0.000) 1.732 5.836 ( -0.000 -1.415 -0.000) 1.415 5.877 ( -0.000 -1.572 -0.000) 1.572 5.958 ( -0.000 -3.518 -0.000) 3.518 6.072 ( 0.000 3.281 0.000) 3.281 6.108 ( 0.000 1.364 0.000) 1.364 6.115 ( 0.000 1.531 0.000) 1.531 6.130 ( -0.000 -0.692 -0.000) 0.692 6.166 ( -0.000 -0.280 -0.000) 0.280 6.213 ( 0.000 2.666 0.000) 2.666 6.283 ( 0.000 2.379 0.000) 2.379 6.439 ( -0.000 -3.647 -0.000) 3.647 6.464 ( 0.000 8.027 0.000) 8.027 6.511 ( -0.000 -0.741 -0.000) 0.741 6.779 ( -0.000 -1.965 -0.000) 1.965 6.828 ( 0.000 1.106 0.000) 1.106 7.139 ( -0.000 -4.418 -0.000) 4.418 7.149 ( 0.000 1.489 0.000) 1.489 7.210 ( -0.000 -1.526 -0.000) 1.526 7.313 ( 0.000 1.743 0.000) 1.743 7.326 ( 0.000 0.727 0.000) 0.727 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( -4.415 0.000 0.007) 4.415 1.156 ( -4.142 0.000 -3.410) 5.365 1.270 ( -4.839 0.000 1.096) 4.961 1.291 ( -5.895 0.000 -3.206) 6.711 1.549 ( 6.430 -0.000 3.458) 7.301 1.559 ( 4.105 -0.000 6.530) 7.713 1.612 ( 4.715 -0.000 -7.050) 8.481 1.622 ( 1.940 -0.000 -3.303) 3.831 1.686 ( -2.330 0.000 6.583) 6.984 1.749 ( -4.654 0.000 -3.251) 5.677 1.833 ( 1.665 -0.000 -2.235) 2.787 1.838 ( 1.080 -0.000 0.135) 1.088 1.862 ( -3.547 0.000 4.704) 5.891 1.898 ( 2.735 -0.000 -0.337) 2.756 1.912 ( -2.876 0.000 -5.601) 6.297 1.919 ( -1.475 0.000 -3.958) 4.224 1.965 ( -2.569 0.000 1.686) 3.073 1.981 ( -3.929 0.000 -1.613) 4.248 2.165 ( -5.378 0.000 3.155) 6.235 2.182 ( -3.397 0.000 -0.624) 3.454 2.301 ( 1.493 -0.000 -0.164) 1.502 2.303 ( 2.527 -0.000 0.115) 2.530 2.385 ( 3.186 -0.000 1.512) 3.527 2.400 ( 1.644 -0.000 -0.643) 1.765 2.411 ( -4.689 0.000 1.355) 4.881 2.427 ( -4.089 0.000 -1.927) 4.521 2.484 ( 3.163 -0.000 4.428) 5.442 2.530 ( 0.585 -0.000 -3.084) 3.139 2.702 ( -2.183 0.000 4.768) 5.244 2.724 ( -3.926 0.000 -0.085) 3.927 2.871 ( -0.559 0.000 4.658) 4.691 2.882 ( -0.601 0.000 3.889) 3.935 3.094 ( 2.131 -0.000 1.011) 2.359 3.123 ( 2.342 -0.000 -6.095) 6.529 3.319 ( -2.299 0.000 -0.217) 2.310 3.321 ( -2.880 0.000 -0.289) 2.894 3.442 ( 3.481 -0.000 2.461) 4.263 3.469 ( 4.257 -0.000 -3.849) 5.739 3.498 ( -4.192 0.000 3.744) 5.621 3.544 ( -6.751 0.000 -4.229) 7.966 3.606 ( -5.256 0.000 2.051) 5.642 3.631 ( -4.561 0.000 -2.171) 5.051 3.703 ( 0.234 -0.000 0.541) 0.590 3.733 ( -0.491 0.000 -4.416) 4.444 3.901 ( 7.740 -0.000 0.256) 7.744 3.917 ( 8.633 -0.000 -2.284) 8.930 3.941 ( -1.089 0.000 2.324) 2.566 3.965 ( -1.478 0.000 -1.669) 2.229 4.074 ( -1.133 0.000 3.101) 3.302 4.099 ( -2.827 0.000 -2.883) 4.038 4.138 ( 4.108 -0.000 2.776) 4.958 4.162 ( 3.710 -0.000 -0.437) 3.735 4.269 ( 1.892 -0.000 0.084) 1.893 4.291 ( 1.844 -0.000 2.651) 3.229 4.296 ( 0.740 -0.000 -4.802) 4.858 4.309 ( 1.580 -0.000 -1.378) 2.097 4.581 ( -0.009 0.000 3.769) 3.769 4.595 ( -2.452 0.000 1.900) 3.102 4.629 ( 4.819 -0.000 0.775) 4.881 4.634 ( 6.465 -0.000 -2.175) 6.821 4.759 ( -2.018 0.000 3.135) 3.729 4.764 ( 1.883 -0.000 0.208) 1.894 4.823 ( 0.719 -0.000 -1.348) 1.528 4.833 ( 6.074 -0.000 -3.139) 6.837 4.914 ( -1.668 0.000 1.493) 2.239 4.935 ( 0.351 -0.000 -2.446) 2.471 5.067 ( -3.232 0.000 -0.863) 3.345 5.077 ( -3.606 0.000 -2.686) 4.496 5.198 ( -1.962 0.000 3.701) 4.189 5.233 ( -2.908 0.000 -3.338) 4.427 5.430 ( 1.227 -0.000 3.329) 3.548 5.451 ( 1.322 -0.000 0.743) 1.516 5.505 ( -0.970 0.000 3.773) 3.896 5.519 ( 2.373 -0.000 3.705) 4.400 5.539 ( 1.428 -0.000 0.280) 1.455 5.551 ( -1.123 0.000 -5.295) 5.413 5.629 ( 0.836 -0.000 3.211) 3.318 5.674 ( -1.174 0.000 -5.031) 5.166 5.690 ( -1.053 0.000 -0.448) 1.144 5.692 ( -1.201 0.000 -1.146) 1.660 5.735 ( 0.853 -0.000 -0.209) 0.878 5.740 ( 1.987 -0.000 -1.943) 2.779 5.802 ( -2.569 0.000 0.097) 2.571 5.814 ( -2.729 0.000 -3.055) 4.096 5.913 ( -0.163 0.000 3.300) 3.304 5.946 ( -1.474 0.000 -1.807) 2.331 6.112 ( 4.089 -0.000 1.303) 4.291 6.115 ( 3.773 -0.000 0.334) 3.788 6.128 ( 0.867 -0.000 0.744) 1.142 6.136 ( -0.202 0.000 -1.001) 1.021 6.268 ( 3.560 -0.000 -0.255) 3.569 6.270 ( 2.139 -0.000 -0.382) 2.172 6.380 ( 3.862 -0.000 2.702) 4.714 6.402 ( 4.847 -0.000 -1.055) 4.961 6.716 ( -6.257 0.000 6.726) 9.186 6.777 ( -9.474 0.000 -2.088) 9.702 6.947 ( 1.856 -0.000 4.323) 4.704 6.997 ( -0.785 0.000 -4.923) 4.986 7.195 ( -1.089 0.000 1.623) 1.954 7.222 ( -2.467 0.000 -3.041) 3.915 7.334 ( 0.954 -0.000 0.334) 1.010 7.340 ( 0.351 -0.000 -0.393) 0.527 ======================= Grid point 26 (16/44) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 0.000 12.406 0.000) 12.406 1.046 ( 0.000 15.384 0.000) 15.384 1.241 ( -0.000 -9.480 -0.000) 9.480 1.365 ( -0.000 -10.763 -0.000) 10.763 1.537 ( 0.000 6.671 0.000) 6.671 1.607 ( 0.000 0.030 0.000) 0.030 1.622 ( 0.000 5.022 0.000) 5.022 1.640 ( -0.000 -2.997 -0.000) 2.997 1.672 ( -0.000 -5.490 -0.000) 5.490 1.776 ( 0.000 3.065 0.000) 3.065 1.783 ( -0.000 -7.018 -0.000) 7.018 1.829 ( 0.000 4.231 0.000) 4.231 1.856 ( 0.000 6.127 0.000) 6.127 1.913 ( 0.000 2.465 0.000) 2.465 1.934 ( -0.000 -0.183 -0.000) 0.183 1.937 ( -0.000 -8.872 -0.000) 8.872 1.963 ( -0.000 -8.547 -0.000) 8.547 1.968 ( 0.000 0.434 0.000) 0.434 2.105 ( 0.000 3.747 0.000) 3.747 2.134 ( 0.000 0.642 0.000) 0.642 2.282 ( 0.000 5.511 0.000) 5.511 2.331 ( 0.000 2.168 0.000) 2.168 2.344 ( 0.000 0.201 0.000) 0.201 2.355 ( 0.000 0.122 0.000) 0.122 2.440 ( -0.000 -5.307 -0.000) 5.307 2.500 ( 0.000 1.497 0.000) 1.497 2.520 ( -0.000 -11.267 -0.000) 11.267 2.556 ( -0.000 -3.258 -0.000) 3.258 2.647 ( 0.000 3.057 0.000) 3.057 2.756 ( -0.000 -7.718 -0.000) 7.718 2.887 ( 0.000 1.553 0.000) 1.553 2.902 ( -0.000 -1.826 -0.000) 1.826 3.123 ( -0.000 -0.474 -0.000) 0.474 3.156 ( -0.000 -2.941 -0.000) 2.941 3.236 ( 0.000 6.530 0.000) 6.530 3.343 ( -0.000 -3.487 -0.000) 3.487 3.398 ( 0.000 3.845 0.000) 3.845 3.399 ( 0.000 14.566 0.000) 14.566 3.430 ( 0.000 1.072 0.000) 1.072 3.504 ( 0.000 0.328 0.000) 0.328 3.605 ( -0.000 -4.473 -0.000) 4.473 3.659 ( 0.000 4.283 0.000) 4.283 3.716 ( -0.000 -11.896 -0.000) 11.896 3.749 ( -0.000 -2.146 -0.000) 2.146 3.862 ( 0.000 8.270 0.000) 8.270 3.902 ( 0.000 4.880 0.000) 4.880 3.967 ( 0.000 7.008 0.000) 7.008 4.030 ( -0.000 -3.839 -0.000) 3.839 4.067 ( -0.000 -5.681 -0.000) 5.681 4.117 ( -0.000 -8.307 -0.000) 8.307 4.164 ( 0.000 1.099 0.000) 1.099 4.256 ( -0.000 -7.525 -0.000) 7.525 4.283 ( -0.000 -0.526 -0.000) 0.526 4.291 ( -0.000 -1.371 -0.000) 1.371 4.332 ( -0.000 -2.284 -0.000) 2.284 4.339 ( -0.000 -3.068 -0.000) 3.068 4.502 ( 0.000 8.266 0.000) 8.266 4.633 ( -0.000 -5.119 -0.000) 5.119 4.675 ( 0.000 5.244 0.000) 5.244 4.683 ( 0.000 4.522 0.000) 4.522 4.689 ( 0.000 3.760 0.000) 3.760 4.709 ( 0.000 1.515 0.000) 1.515 4.842 ( 0.000 3.011 0.000) 3.011 4.909 ( 0.000 0.021 0.000) 0.021 4.921 ( -0.000 -2.844 -0.000) 2.844 4.926 ( -0.000 -1.261 -0.000) 1.261 4.996 ( 0.000 3.193 0.000) 3.193 5.096 ( -0.000 -5.697 -0.000) 5.697 5.111 ( 0.000 5.726 0.000) 5.726 5.283 ( -0.000 -6.553 -0.000) 6.553 5.351 ( 0.000 7.808 0.000) 7.808 5.468 ( 0.000 5.082 0.000) 5.082 5.507 ( 0.000 2.058 0.000) 2.058 5.527 ( 0.000 2.763 0.000) 2.763 5.550 ( -0.000 -3.352 -0.000) 3.352 5.598 ( -0.000 -8.080 -0.000) 8.080 5.621 ( 0.000 3.503 0.000) 3.503 5.646 ( 0.000 4.335 0.000) 4.335 5.651 ( 0.000 2.535 0.000) 2.535 5.669 ( 0.000 2.224 0.000) 2.224 5.743 ( 0.000 0.171 0.000) 0.171 5.754 ( -0.000 -2.705 -0.000) 2.705 5.805 ( -0.000 -2.216 -0.000) 2.216 5.808 ( -0.000 -4.518 -0.000) 4.518 5.905 ( -0.000 -0.409 -0.000) 0.409 6.003 ( -0.000 -10.067 -0.000) 10.067 6.123 ( 0.000 1.408 0.000) 1.408 6.130 ( 0.000 0.604 0.000) 0.604 6.139 ( 0.000 0.671 0.000) 0.671 6.147 ( -0.000 -0.363 -0.000) 0.363 6.270 ( 0.000 2.505 0.000) 2.505 6.303 ( -0.000 -0.490 -0.000) 0.490 6.421 ( 0.000 2.500 0.000) 2.500 6.480 ( -0.000 -2.388 -0.000) 2.388 6.611 ( 0.000 6.087 0.000) 6.087 6.715 ( -0.000 -4.096 -0.000) 4.096 6.919 ( 0.000 5.856 0.000) 5.856 7.037 ( -0.000 -5.411 -0.000) 5.411 7.180 ( 0.000 1.295 0.000) 1.295 7.196 ( -0.000 -0.330 -0.000) 0.330 7.339 ( 0.000 0.712 0.000) 0.712 7.341 ( 0.000 0.500 0.000) 0.500 ======================= Grid point 51 (17/44) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( -0.037 0.000 15.728) 15.728 0.561 ( -1.146 0.000 23.400) 23.428 0.712 ( -0.238 0.000 -13.629) 13.631 0.884 ( 0.699 -0.000 36.836) 36.843 1.051 ( 0.610 -0.000 -18.202) 18.212 1.288 ( 0.278 -0.000 8.251) 8.255 1.453 ( -0.078 0.000 -5.472) 5.473 1.666 ( -0.122 0.000 -29.101) 29.101 1.699 ( -0.312 0.000 -1.723) 1.751 1.701 ( -0.083 0.000 -0.795) 0.800 1.826 ( -0.241 0.000 6.941) 6.945 1.955 ( -0.839 0.000 1.844) 2.026 1.963 ( -0.987 0.000 -2.623) 2.802 1.985 ( 1.011 -0.000 5.396) 5.490 1.995 ( -0.860 0.000 5.062) 5.135 2.059 ( 3.674 -0.000 -0.642) 3.730 2.094 ( 0.555 -0.000 -2.561) 2.620 2.104 ( -4.027 0.000 -6.477) 7.626 2.110 ( 0.630 -0.000 0.436) 0.766 2.203 ( 0.583 -0.000 -9.376) 9.395 2.295 ( -0.932 0.000 1.448) 1.722 2.371 ( 0.394 -0.000 -3.582) 3.603 2.463 ( 0.876 -0.000 5.708) 5.775 2.496 ( 1.012 -0.000 8.306) 8.368 2.515 ( -0.470 0.000 1.142) 1.235 2.556 ( -0.039 0.000 -1.078) 1.078 2.669 ( 0.224 -0.000 2.886) 2.895 2.696 ( -0.256 0.000 9.859) 9.862 2.791 ( 0.119 -0.000 11.764) 11.765 2.810 ( -0.371 0.000 10.019) 10.026 2.843 ( 0.294 -0.000 -2.451) 2.468 2.993 ( 0.111 -0.000 -11.744) 11.744 3.050 ( 0.009 -0.000 -12.336) 12.336 3.079 ( 0.003 -0.000 -13.009) 13.009 3.162 ( -0.040 0.000 7.886) 7.886 3.194 ( -0.632 0.000 4.381) 4.427 3.345 ( 0.204 -0.000 -9.713) 9.715 3.347 ( -0.064 0.000 -9.297) 9.297 3.414 ( 0.279 -0.000 -1.675) 1.698 3.441 ( -0.188 0.000 -3.556) 3.561 3.650 ( -0.008 0.000 7.508) 7.508 3.775 ( -0.257 0.000 -5.250) 5.256 3.830 ( 0.285 -0.000 4.882) 4.890 3.914 ( -0.673 0.000 4.481) 4.531 3.953 ( -0.804 0.000 -0.420) 0.907 3.958 ( 0.481 -0.000 -3.746) 3.776 4.012 ( 0.327 -0.000 9.694) 9.699 4.024 ( 0.044 -0.000 4.135) 4.136 4.127 ( 0.422 -0.000 4.543) 4.563 4.157 ( 0.481 -0.000 -3.985) 4.014 4.189 ( -0.072 0.000 10.706) 10.707 4.203 ( -0.367 0.000 -4.376) 4.391 4.216 ( -0.333 0.000 -3.694) 3.709 4.246 ( 0.000 -0.000 -0.607) 0.607 4.291 ( 0.652 -0.000 -3.423) 3.484 4.411 ( -0.069 0.000 -3.828) 3.828 4.528 ( -0.041 0.000 8.135) 8.135 4.624 ( -0.413 0.000 2.585) 2.618 4.682 ( 0.245 -0.000 -0.844) 0.879 4.695 ( -0.330 0.000 0.254) 0.416 4.723 ( 0.031 -0.000 -5.990) 5.990 4.733 ( -0.126 0.000 -5.101) 5.103 4.926 ( 0.173 -0.000 4.568) 4.572 4.931 ( 0.302 -0.000 5.736) 5.744 4.989 ( 0.664 -0.000 5.733) 5.771 5.015 ( -0.511 0.000 0.414) 0.658 5.020 ( 0.284 -0.000 0.379) 0.473 5.100 ( -0.680 0.000 -1.886) 2.005 5.140 ( 4.991 -0.000 1.024) 5.095 5.158 ( -5.228 0.000 2.483) 5.787 5.166 ( -0.053 0.000 0.157) 0.166 5.237 ( -0.600 0.000 -5.239) 5.273 5.350 ( 0.192 -0.000 -8.984) 8.986 5.353 ( 1.399 -0.000 -9.670) 9.770 5.401 ( 3.104 -0.000 4.353) 5.347 5.426 ( -3.744 0.000 4.960) 6.214 5.526 ( 0.187 -0.000 -5.662) 5.665 5.592 ( -0.349 0.000 -8.061) 8.069 5.656 ( -0.595 0.000 4.849) 4.886 5.783 ( 0.725 -0.000 -5.700) 5.746 5.799 ( -0.158 0.000 5.913) 5.915 5.873 ( 0.059 -0.000 -0.955) 0.957 5.938 ( 0.368 -0.000 3.480) 3.500 5.979 ( 0.212 -0.000 5.473) 5.477 5.979 ( -0.576 0.000 -0.407) 0.705 6.037 ( -0.091 0.000 5.060) 5.061 6.076 ( -0.065 0.000 -3.004) 3.005 6.100 ( 1.418 -0.000 2.830) 3.165 6.114 ( -0.961 0.000 6.891) 6.958 6.125 ( 0.232 -0.000 -2.597) 2.607 6.160 ( -0.945 0.000 -1.428) 1.712 6.226 ( -0.385 0.000 0.409) 0.561 6.246 ( 0.536 -0.000 -3.447) 3.489 6.263 ( 0.207 -0.000 -2.052) 2.062 6.549 ( -0.001 0.000 2.753) 2.753 6.668 ( 0.271 -0.000 -7.201) 7.206 7.057 ( 0.633 -0.000 2.377) 2.460 7.081 ( -0.385 0.000 -0.190) 0.429 7.263 ( -0.123 0.000 0.338) 0.360 7.263 ( -0.184 0.000 0.405) 0.445 7.337 ( 0.495 -0.000 2.572) 2.619 7.406 ( -0.453 0.000 -2.806) 2.842 ======================= Grid point 52 (18/44) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 5.209 -8.217 14.607) 17.550 0.664 ( 0.956 -12.017 18.349) 21.954 0.750 ( 5.598 -10.905 -11.968) 17.131 0.934 ( -3.421 -3.558 -20.807) 21.384 1.283 ( 18.958 -4.239 28.112) 34.171 1.416 ( 5.351 -7.532 7.352) 11.807 1.502 ( 4.771 -7.274 -5.881) 10.500 1.615 ( 9.668 -0.034 -20.422) 22.595 1.666 ( -1.783 2.639 -1.332) 3.452 1.709 ( 1.157 -1.789 -3.010) 3.688 1.832 ( -3.042 1.592 5.357) 6.363 1.896 ( -3.920 2.259 -0.187) 4.528 1.941 ( -3.938 -1.579 0.136) 4.245 1.965 ( -5.595 1.377 -2.293) 6.201 1.997 ( 0.391 1.685 2.462) 3.009 2.052 ( 2.740 -0.832 1.661) 3.311 2.088 ( 1.751 1.516 -1.077) 2.554 2.108 ( -0.151 1.323 -1.692) 2.153 2.120 ( 1.048 -0.854 -2.511) 2.852 2.163 ( -0.502 -3.255 -4.429) 5.519 2.314 ( 3.781 4.359 1.428) 5.944 2.372 ( 1.890 1.779 -1.736) 3.122 2.427 ( -4.725 4.136 1.406) 6.435 2.498 ( -4.644 -0.731 -1.519) 4.940 2.530 ( -0.234 2.031 -0.353) 2.075 2.542 ( 2.761 1.524 3.453) 4.676 2.688 ( 1.303 3.710 6.712) 7.779 2.695 ( -2.106 3.706 4.608) 6.277 2.777 ( -2.935 2.137 0.554) 3.673 2.829 ( 1.705 0.995 -0.793) 2.128 2.891 ( 0.799 -4.087 5.210) 6.670 2.958 ( 4.704 2.003 -3.594) 6.249 3.053 ( 1.973 -1.839 -7.525) 7.994 3.060 ( 5.911 -0.082 -5.321) 7.953 3.184 ( -0.683 -0.567 1.734) 1.948 3.256 ( 2.224 -6.689 2.759) 7.570 3.324 ( -2.683 -2.128 1.026) 3.575 3.366 ( 3.404 -1.178 -3.958) 5.351 3.441 ( 2.858 0.627 -3.591) 4.632 3.495 ( 10.468 -3.652 -2.472) 11.360 3.682 ( -2.502 2.762 1.235) 3.926 3.725 ( -1.633 0.821 1.060) 2.113 3.753 ( -8.048 3.769 2.906) 9.350 3.844 ( -3.987 -2.086 -1.698) 4.809 3.936 ( -2.489 4.455 2.123) 5.527 3.973 ( 0.083 1.303 0.955) 1.618 4.012 ( -1.610 2.940 2.418) 4.133 4.046 ( -0.476 2.294 -1.132) 2.602 4.084 ( -0.847 4.619 -1.005) 4.803 4.127 ( -1.615 -5.251 1.080) 5.599 4.162 ( 0.068 -0.601 -3.288) 3.343 4.210 ( -5.149 -0.329 4.642) 6.940 4.265 ( -0.282 -3.197 4.535) 5.556 4.306 ( 1.890 -1.666 -2.829) 3.788 4.318 ( 3.161 -7.159 -0.312) 7.832 4.366 ( -4.001 -1.966 -5.283) 6.912 4.506 ( -4.894 2.551 6.816) 8.770 4.567 ( -6.170 3.133 0.530) 6.940 4.601 ( -3.210 2.854 -3.065) 5.277 4.640 ( -3.652 3.116 -3.935) 6.208 4.665 ( -3.342 1.302 -0.634) 3.642 4.696 ( -6.954 -0.375 0.194) 6.967 4.899 ( -1.071 6.363 1.715) 6.677 4.934 ( 1.412 6.546 4.021) 7.811 4.975 ( 2.181 -0.367 1.914) 2.925 4.994 ( -1.957 -3.308 6.790) 7.802 5.052 ( -8.984 -2.747 -1.221) 9.473 5.086 ( 0.128 -2.864 -4.535) 5.365 5.122 ( -1.940 -2.328 -6.743) 7.392 5.181 ( 5.634 -8.243 -1.007) 10.035 5.221 ( -0.309 -4.084 5.428) 6.800 5.257 ( 7.560 1.671 2.905) 8.269 5.310 ( 1.446 -1.761 -4.842) 5.351 5.353 ( -4.386 1.024 5.545) 7.144 5.434 ( -1.196 -2.554 -5.916) 6.554 5.444 ( 3.997 0.220 -6.720) 7.822 5.539 ( 6.588 2.682 1.830) 7.345 5.604 ( 5.541 1.542 -3.512) 6.739 5.732 ( 1.984 -3.047 3.996) 5.403 5.789 ( 0.240 0.410 0.638) 0.795 5.828 ( -1.101 -1.268 0.132) 1.684 5.883 ( 3.946 -2.616 -1.813) 5.069 5.965 ( 0.765 0.580 1.262) 1.586 5.967 ( -2.738 1.759 3.472) 4.759 5.988 ( -0.049 -0.515 -0.095) 0.526 6.011 ( -4.020 1.432 2.279) 4.838 6.036 ( -3.299 -0.468 -2.463) 4.144 6.068 ( -4.509 -1.146 -1.762) 4.975 6.107 ( -0.010 1.648 0.565) 1.743 6.158 ( -0.115 -2.189 1.434) 2.619 6.187 ( -1.728 3.641 -0.509) 4.062 6.197 ( 1.040 0.173 0.494) 1.165 6.246 ( 4.297 -1.304 1.195) 4.646 6.336 ( 3.063 -7.426 -1.497) 8.171 6.592 ( 3.710 1.962 2.421) 4.846 6.669 ( 4.129 0.470 -5.365) 6.786 7.064 ( 0.577 3.435 1.350) 3.735 7.089 ( 2.476 0.668 -0.697) 2.657 7.264 ( 0.153 -0.087 0.814) 0.833 7.271 ( 0.588 -0.476 0.133) 0.768 7.340 ( 0.113 3.234 1.929) 3.767 7.351 ( -1.783 2.468 -0.832) 3.156 ======================= Grid point 53 (19/44) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 9.542 -6.487 10.637) 15.693 0.869 ( 7.061 -6.153 -11.635) 14.936 0.955 ( 4.723 -15.616 2.514) 16.507 0.993 ( 7.437 -17.208 -2.367) 18.895 1.546 ( -1.375 3.194 1.581) 3.820 1.602 ( 3.080 -0.660 1.073) 3.328 1.623 ( 4.299 -3.000 -1.661) 5.499 1.652 ( 4.278 -3.743 6.712) 8.796 1.681 ( 3.603 -1.077 -1.473) 4.039 1.710 ( -3.034 0.926 -4.097) 5.182 1.791 ( -0.891 3.446 -0.067) 3.560 1.872 ( 7.243 -5.043 1.556) 8.962 1.900 ( -2.728 -3.566 2.241) 5.018 1.923 ( 0.958 -0.087 -0.617) 1.142 1.978 ( -2.838 2.709 -0.633) 3.975 2.028 ( -0.606 3.716 -1.057) 3.911 2.090 ( -0.002 -1.513 0.232) 1.530 2.144 ( 6.415 1.406 -0.529) 6.588 2.155 ( 2.729 -3.159 -0.197) 4.179 2.190 ( 0.429 -1.862 -0.086) 1.913 2.304 ( -5.969 3.298 0.336) 6.828 2.341 ( 2.280 2.109 0.423) 3.135 2.356 ( 3.403 4.299 -0.151) 5.485 2.392 ( -2.990 3.540 -2.877) 5.454 2.465 ( -4.195 2.383 -0.263) 4.832 2.608 ( -1.858 1.769 0.632) 2.642 2.632 ( 0.424 -1.169 0.993) 1.591 2.702 ( 4.802 5.437 -0.189) 7.257 2.768 ( 3.552 3.060 1.212) 4.842 2.833 ( 2.136 0.867 -1.780) 2.913 2.922 ( -5.248 -0.958 0.732) 5.384 3.029 ( 2.083 -8.795 -1.005) 9.094 3.073 ( 6.722 2.130 0.029) 7.051 3.104 ( 1.639 3.502 -0.286) 3.877 3.252 ( 6.078 -0.992 0.570) 6.185 3.302 ( -1.895 -0.599 0.797) 2.141 3.381 ( -9.048 -3.542 -0.691) 9.741 3.407 ( 1.833 5.162 1.173) 5.602 3.419 ( 5.652 -7.820 -0.841) 9.685 3.581 ( -4.486 5.520 0.662) 7.144 3.595 ( -0.815 0.453 -1.004) 1.371 3.679 ( 5.165 -2.855 -0.146) 5.904 3.754 ( 1.853 0.567 1.140) 2.249 3.790 ( -7.340 8.010 0.220) 10.867 3.871 ( 3.999 -0.144 -0.555) 4.040 3.896 ( -3.496 -1.898 -0.488) 4.008 3.951 ( -2.566 0.613 -0.329) 2.659 4.061 ( -0.108 1.188 -0.108) 1.198 4.078 ( 4.519 2.631 0.686) 5.274 4.128 ( -5.087 -2.613 0.056) 5.719 4.160 ( -2.911 -1.597 -1.257) 3.550 4.180 ( 1.120 -0.278 0.843) 1.430 4.276 ( -4.478 -2.229 0.343) 5.014 4.291 ( -3.766 -2.993 -0.812) 4.878 4.309 ( -4.225 0.907 1.909) 4.724 4.375 ( -2.871 1.357 -0.341) 3.194 4.419 ( -4.873 2.471 -1.765) 5.742 4.468 ( -3.602 0.211 -0.908) 3.720 4.542 ( -7.035 -3.264 -0.046) 7.755 4.546 ( 4.124 0.191 -0.474) 4.156 4.592 ( -1.602 4.187 0.592) 4.522 4.634 ( 0.308 -1.014 -0.349) 1.116 4.835 ( -5.278 7.387 1.166) 9.153 4.879 ( 0.215 1.644 -0.402) 1.706 4.955 ( -3.694 -2.416 -0.957) 4.516 4.961 ( -3.126 -0.702 0.799) 3.302 5.088 ( 0.441 -4.753 0.525) 4.802 5.149 ( 2.207 -3.225 -0.192) 3.912 5.157 ( 2.724 -4.479 -0.887) 5.317 5.253 ( 0.632 0.714 4.991) 5.081 5.267 ( -0.704 -0.717 -3.651) 3.787 5.328 ( -0.961 0.470 -0.731) 1.295 5.350 ( 1.512 -2.568 0.296) 2.994 5.392 ( 6.890 -2.723 0.580) 7.432 5.397 ( 5.019 -4.506 -1.020) 6.822 5.563 ( 4.728 -5.666 -0.846) 7.428 5.568 ( 4.351 4.251 -0.275) 6.089 5.674 ( 4.872 1.540 0.263) 5.117 5.749 ( -3.497 -2.122 0.544) 4.127 5.789 ( -1.292 -1.316 2.069) 2.771 5.831 ( -1.077 1.924 -1.298) 2.559 5.884 ( -5.257 3.421 -0.213) 6.276 5.919 ( 1.223 3.602 2.441) 4.519 5.937 ( -3.474 1.955 -0.042) 3.987 5.952 ( 0.812 2.057 -1.913) 2.924 5.969 ( -3.287 -1.224 0.102) 3.509 6.009 ( -3.179 -2.018 -0.105) 3.767 6.066 ( -0.013 -6.113 -0.100) 6.114 6.082 ( -4.062 1.327 0.748) 4.339 6.101 ( 0.056 0.421 -0.515) 0.668 6.202 ( 0.464 0.651 1.151) 1.401 6.210 ( 1.890 -0.813 -0.393) 2.095 6.334 ( 4.454 -1.271 -0.110) 4.633 6.457 ( 0.450 -10.563 0.069) 10.573 6.612 ( 4.239 6.665 0.295) 7.904 6.697 ( 2.545 1.894 -1.265) 3.415 7.005 ( -1.869 6.115 -0.396) 6.407 7.133 ( 3.820 -0.084 0.088) 3.822 7.282 ( 0.747 -0.464 1.473) 1.715 7.284 ( 0.205 0.312 -0.329) 0.497 7.294 ( -0.257 2.140 -0.524) 2.218 7.322 ( 0.045 2.560 0.200) 2.568 ======================= Grid point 54 (20/44) ======================= q-point: ( 0.43 0.00 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 13.153 -6.933 -3.749) 15.334 1.090 ( 11.635 -6.499 6.237) 14.714 1.129 ( 2.353 -4.048 1.065) 4.802 1.257 ( 4.177 -10.899 0.926) 11.709 1.439 ( -6.739 0.279 -1.441) 6.897 1.512 ( -11.699 2.540 1.031) 12.016 1.618 ( 0.653 2.235 -6.625) 7.022 1.658 ( 0.350 1.710 6.364) 6.599 1.703 ( 1.653 6.102 -1.320) 6.459 1.746 ( 0.931 -2.083 0.718) 2.392 1.797 ( 4.292 1.390 1.044) 4.631 1.891 ( -3.134 0.402 -0.920) 3.291 1.899 ( -2.878 1.683 2.883) 4.408 1.928 ( 0.382 -0.796 -1.724) 1.937 2.021 ( 0.238 -0.338 2.068) 2.109 2.035 ( 3.410 -0.585 -3.720) 5.080 2.115 ( -2.066 -2.737 1.725) 3.839 2.181 ( -0.618 -0.917 -1.952) 2.243 2.223 ( 3.645 0.444 -2.613) 4.507 2.248 ( 1.651 -1.303 2.924) 3.602 2.266 ( 5.972 -2.367 -5.062) 8.179 2.303 ( 0.072 0.145 4.274) 4.277 2.359 ( -0.038 0.449 -0.086) 0.458 2.389 ( 2.463 4.285 3.053) 5.810 2.448 ( 2.734 3.264 0.545) 4.293 2.496 ( -4.345 -0.353 1.950) 4.775 2.670 ( -3.029 -3.258 -0.007) 4.448 2.709 ( 2.892 1.782 -6.754) 7.560 2.726 ( -3.642 4.495 -0.915) 5.857 2.811 ( -0.487 0.061 1.117) 1.220 2.979 ( 7.247 -3.312 -0.392) 7.978 3.018 ( -4.865 1.815 1.695) 5.462 3.097 ( -3.349 6.461 0.458) 7.292 3.203 ( 5.092 -10.448 1.212) 11.686 3.228 ( 1.609 1.407 -0.815) 2.287 3.315 ( 2.069 -1.019 1.164) 2.583 3.357 ( 0.788 -1.507 0.040) 1.701 3.389 ( -0.490 -0.902 -0.126) 1.034 3.493 ( -4.876 7.178 -2.245) 8.963 3.521 ( -2.703 5.493 -0.634) 6.154 3.579 ( 2.969 -4.122 -0.665) 5.123 3.658 ( -3.435 -1.439 -2.828) 4.676 3.689 ( -2.280 -1.096 5.947) 6.463 3.789 ( 4.008 0.095 -0.043) 4.009 3.898 ( -2.726 -1.411 -1.601) 3.462 3.941 ( 6.741 2.385 -0.715) 7.186 3.967 ( 0.937 -0.690 0.031) 1.164 4.008 ( -2.933 0.283 0.032) 2.946 4.035 ( -5.747 2.821 -0.235) 6.406 4.072 ( -3.845 1.928 -1.786) 4.658 4.142 ( 4.284 0.471 0.873) 4.397 4.207 ( 1.540 1.197 -0.447) 2.001 4.236 ( -2.016 -0.545 -2.281) 3.093 4.254 ( -3.954 -2.852 -1.622) 5.138 4.271 ( -2.197 -0.810 4.092) 4.715 4.311 ( -1.802 0.220 2.213) 2.862 4.374 ( -0.219 -3.003 -1.147) 3.222 4.449 ( 2.013 4.288 1.550) 4.984 4.532 ( -0.745 -1.886 -3.517) 4.059 4.563 ( 1.189 -2.278 4.159) 4.888 4.586 ( -0.005 2.942 -0.640) 3.010 4.681 ( 1.787 -3.458 0.703) 3.955 4.734 ( -1.465 -1.389 -0.686) 2.132 4.842 ( -2.253 3.149 1.299) 4.084 4.944 ( 0.173 -1.153 -3.004) 3.222 4.968 ( 0.531 -3.802 1.419) 4.093 5.104 ( -3.523 2.718 -2.597) 5.152 5.125 ( -2.454 -1.201 1.145) 2.962 5.162 ( -2.087 -1.034 -0.056) 2.330 5.248 ( -0.372 1.279 -1.519) 2.021 5.284 ( 0.983 4.914 1.220) 5.158 5.370 ( 4.261 -5.341 1.042) 6.911 5.433 ( 3.289 -2.654 -4.820) 6.410 5.475 ( 3.840 -1.947 4.820) 6.463 5.563 ( 6.916 -5.092 0.119) 8.589 5.617 ( 6.366 1.297 0.157) 6.499 5.624 ( -5.205 -3.551 1.059) 6.390 5.686 ( -5.929 0.673 0.260) 5.973 5.726 ( -1.696 -0.806 -1.260) 2.261 5.767 ( 4.273 0.624 -2.516) 4.998 5.793 ( -2.139 1.284 2.912) 3.835 5.797 ( -1.763 2.537 0.507) 3.131 5.843 ( -1.654 4.200 0.125) 4.515 5.882 ( -1.628 2.601 -0.338) 3.087 5.932 ( -0.652 1.490 -0.044) 1.627 5.957 ( -2.425 -0.585 -1.601) 2.964 5.992 ( -1.538 -1.908 1.971) 3.145 6.061 ( 1.260 -2.514 -0.268) 2.825 6.087 ( -1.207 -0.746 0.390) 1.471 6.130 ( -0.752 -2.483 1.016) 2.786 6.196 ( 0.773 1.451 -0.581) 1.744 6.243 ( 1.575 0.451 0.567) 1.734 6.390 ( 2.243 0.137 -0.827) 2.395 6.549 ( -2.970 -10.490 -0.926) 10.942 6.588 ( 3.950 9.543 0.371) 10.335 6.704 ( 2.238 1.401 0.315) 2.659 6.908 ( -2.766 3.500 -1.073) 4.588 7.192 ( 2.898 -0.984 0.619) 3.122 7.260 ( 1.065 3.625 -0.019) 3.779 7.280 ( -1.658 -0.212 -0.926) 1.911 7.292 ( -0.971 -0.875 0.726) 1.495 7.319 ( 0.908 0.012 -0.185) 0.927 ======================= Grid point 55 (21/44) ======================= q-point: (-0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( -7.880 11.617 -0.823) 14.061 1.148 ( -14.234 6.524 -1.438) 15.724 1.263 ( 0.228 1.121 -2.164) 2.448 1.320 ( 2.950 -1.727 -0.419) 3.444 1.355 ( 7.677 -4.259 -1.404) 8.891 1.525 ( 0.952 -7.063 2.296) 7.488 1.548 ( 1.914 6.241 -2.542) 7.005 1.653 ( -4.032 -1.970 -0.138) 4.489 1.701 ( 0.874 0.527 6.496) 6.575 1.707 ( -7.020 5.564 1.039) 9.017 1.774 ( -3.130 5.143 6.452) 8.825 1.873 ( 2.441 -0.204 -4.831) 5.416 1.911 ( 0.236 -0.587 -0.051) 0.635 1.930 ( 4.618 0.408 2.706) 5.368 2.002 ( 0.023 2.292 -2.800) 3.618 2.015 ( -1.884 -1.805 0.948) 2.776 2.129 ( -0.788 -3.541 0.984) 3.759 2.197 ( -3.268 -4.824 -0.356) 5.837 2.220 ( -7.054 1.966 0.051) 7.323 2.236 ( 1.537 1.287 -6.099) 6.420 2.309 ( 2.499 4.394 -5.160) 7.223 2.320 ( 2.273 -2.298 2.222) 3.922 2.386 ( 2.081 -1.082 1.268) 2.666 2.439 ( -0.105 -2.842 6.640) 7.223 2.442 ( 6.966 0.788 -1.054) 7.089 2.531 ( 3.188 2.618 -0.850) 4.212 2.607 ( -6.283 -0.797 -1.055) 6.420 2.678 ( -4.219 -3.818 2.545) 6.233 2.693 ( -0.794 -0.358 -3.807) 3.905 2.827 ( 0.401 -4.622 -1.840) 4.991 2.929 ( -2.199 7.875 1.651) 8.342 3.020 ( 0.043 -4.907 4.227) 6.476 3.137 ( 3.033 0.398 0.675) 3.133 3.236 ( -0.889 4.748 -3.838) 6.169 3.256 ( -1.336 3.193 -2.464) 4.249 3.328 ( -1.895 1.089 0.428) 2.227 3.338 ( 1.167 0.071 1.872) 2.207 3.424 ( 1.007 -4.012 -3.533) 5.440 3.466 ( 4.023 -9.420 2.038) 10.444 3.472 ( -5.696 -1.690 -2.037) 6.281 3.523 ( -2.076 2.517 3.170) 4.549 3.673 ( 2.992 -0.594 -1.484) 3.392 3.737 ( -0.193 -1.692 4.776) 5.071 3.817 ( -1.728 -1.843 -2.742) 3.729 3.862 ( -0.768 0.045 0.645) 1.004 3.894 ( -3.887 2.443 0.692) 4.643 3.955 ( 0.221 0.712 0.718) 1.035 3.968 ( -2.041 2.817 2.073) 4.050 4.030 ( 2.335 1.792 -0.248) 2.954 4.078 ( 9.410 1.159 -2.327) 9.763 4.162 ( -2.427 -0.944 -0.465) 2.646 4.212 ( -0.567 -1.933 -3.418) 3.967 4.219 ( 2.573 0.387 0.807) 2.724 4.275 ( 0.056 -1.212 -1.214) 1.717 4.297 ( -0.069 -0.775 2.863) 2.966 4.321 ( 4.184 -2.872 2.023) 5.463 4.393 ( 4.472 5.397 -2.998) 7.624 4.455 ( 3.925 2.282 2.322) 5.099 4.520 ( -2.470 -1.956 -2.689) 4.142 4.579 ( 4.392 0.403 -0.100) 4.411 4.643 ( 0.323 -4.596 -0.549) 4.640 4.697 ( -4.889 1.130 -2.050) 5.421 4.754 ( 0.235 -2.548 -0.684) 2.648 4.801 ( 0.038 -1.219 3.494) 3.700 4.951 ( 0.218 -1.596 -4.934) 5.190 5.007 ( 0.560 4.180 -1.731) 4.559 5.036 ( 0.599 -0.868 3.569) 3.722 5.087 ( -1.374 0.714 2.911) 3.297 5.159 ( -0.493 0.367 -3.169) 3.228 5.229 ( -0.689 -1.140 4.475) 4.669 5.266 ( 1.360 3.483 2.027) 4.253 5.413 ( -1.008 -1.188 -5.500) 5.716 5.461 ( 1.586 0.582 -4.827) 5.114 5.532 ( -6.104 4.672 0.740) 7.722 5.536 ( -5.862 0.628 2.259) 6.314 5.597 ( 0.226 -0.815 5.178) 5.247 5.651 ( -3.328 -0.720 -0.934) 3.531 5.657 ( 2.191 3.278 -0.889) 4.042 5.719 ( -0.486 -0.377 -0.909) 1.097 5.739 ( 0.746 1.206 -0.904) 1.681 5.783 ( 2.748 -2.595 4.250) 5.687 5.840 ( 1.556 -1.134 -0.803) 2.086 5.860 ( 2.386 -2.178 1.317) 3.489 5.885 ( 2.866 -2.314 -3.651) 5.186 5.909 ( -0.019 1.824 0.456) 1.881 5.933 ( 1.974 0.454 0.238) 2.039 6.001 ( -0.851 -0.321 2.455) 2.618 6.060 ( -1.806 0.435 -0.468) 1.915 6.108 ( 0.566 -2.331 -1.384) 2.769 6.140 ( -0.569 -1.156 1.580) 2.039 6.185 ( 0.349 1.493 -0.683) 1.678 6.243 ( -0.351 1.921 0.522) 2.021 6.380 ( -0.669 3.269 -0.534) 3.379 6.530 ( 3.669 11.539 -0.041) 12.108 6.592 ( -2.641 -5.994 0.020) 6.550 6.742 ( 0.522 -3.609 -1.258) 3.857 6.877 ( -0.707 -3.561 0.561) 3.674 7.225 ( -1.439 1.563 -1.446) 2.570 7.239 ( 0.913 -1.058 0.821) 1.621 7.259 ( -1.898 -1.153 0.968) 2.423 7.290 ( -0.360 -0.592 0.486) 0.846 7.321 ( -0.276 0.405 -0.206) 0.532 ======================= Grid point 56 (22/44) ======================= q-point: (-0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -17.379 9.048 -1.533) 19.653 0.832 ( -11.748 17.388 3.450) 21.266 1.095 ( -6.292 7.467 -8.069) 12.667 1.257 ( -0.770 7.466 -14.386) 16.226 1.336 ( -21.207 8.382 14.573) 27.062 1.489 ( -6.720 8.189 6.000) 12.175 1.570 ( 1.730 -1.546 2.243) 3.227 1.592 ( 5.207 -4.094 1.186) 6.729 1.737 ( 6.051 -1.848 -0.443) 6.342 1.741 ( 0.556 2.059 -0.586) 2.212 1.800 ( 1.699 -1.691 4.162) 4.802 1.821 ( -2.281 0.253 1.615) 2.806 1.910 ( -1.624 -1.713 -2.289) 3.288 1.962 ( 0.847 0.782 -2.263) 2.540 2.014 ( 1.172 0.201 -0.097) 1.193 2.043 ( 4.894 -0.214 0.183) 4.902 2.127 ( -3.010 -1.735 -0.807) 3.567 2.151 ( -4.180 -4.099 -1.271) 5.991 2.212 ( 0.395 -2.496 -7.889) 8.284 2.223 ( 2.810 2.426 -0.792) 3.796 2.275 ( 0.941 -0.035 1.970) 2.184 2.386 ( -0.351 -5.411 -2.314) 5.895 2.428 ( -5.210 0.140 -4.413) 6.829 2.444 ( 0.031 -1.175 -0.180) 1.189 2.490 ( -0.836 -1.635 2.651) 3.225 2.508 ( 0.339 -1.191 -0.552) 1.355 2.611 ( 3.754 -1.634 0.398) 4.113 2.647 ( -0.862 3.720 2.951) 4.826 2.665 ( -1.867 -0.023 2.960) 3.500 2.864 ( -3.275 -3.030 0.725) 4.520 2.903 ( 1.893 3.486 1.847) 4.375 3.011 ( -4.799 1.410 0.334) 5.013 3.093 ( -2.864 -6.211 2.785) 7.385 3.170 ( -0.399 2.110 -4.750) 5.212 3.254 ( -2.523 -0.287 -2.081) 3.283 3.307 ( -0.478 5.592 -2.687) 6.223 3.352 ( -3.765 -0.918 3.338) 5.115 3.402 ( 5.901 1.578 -0.278) 6.115 3.470 ( 0.729 -2.211 -1.840) 2.967 3.518 ( 3.564 -4.546 2.063) 6.134 3.638 ( -0.900 -5.117 0.378) 5.209 3.678 ( -3.038 3.181 2.326) 4.975 3.739 ( 0.876 -2.549 -4.631) 5.358 3.808 ( 0.589 0.916 -0.175) 1.103 3.868 ( -0.368 -4.550 3.373) 5.676 3.882 ( 0.917 -1.040 1.187) 1.825 3.926 ( 1.813 -1.420 -1.599) 2.804 4.021 ( 4.680 -1.564 5.150) 7.133 4.029 ( -2.506 0.169 3.033) 3.937 4.165 ( 3.541 5.080 -2.124) 6.547 4.170 ( -3.011 3.408 -3.236) 5.581 4.219 ( 4.673 -3.270 -1.070) 5.803 4.240 ( 4.720 -3.084 0.531) 5.663 4.276 ( 4.734 6.058 -0.947) 7.746 4.311 ( -0.412 -0.993 -0.080) 1.078 4.387 ( 4.697 7.175 0.475) 8.589 4.468 ( -1.439 0.772 -2.733) 3.184 4.489 ( 7.288 -5.615 1.307) 9.292 4.523 ( 0.804 -1.543 -0.919) 1.967 4.591 ( 1.857 3.107 -2.150) 4.210 4.630 ( 4.174 1.975 -0.778) 4.683 4.660 ( -2.889 -5.308 -4.836) 7.740 4.786 ( 2.015 -2.859 1.533) 3.819 4.857 ( -0.988 -3.973 3.519) 5.398 4.923 ( -1.474 -2.196 -1.940) 3.280 4.998 ( 3.829 6.015 -0.317) 7.138 5.039 ( -3.206 -0.036 3.033) 4.413 5.123 ( 3.537 0.071 3.537) 5.003 5.150 ( 1.689 1.127 1.263) 2.391 5.204 ( -0.804 4.497 1.282) 4.745 5.299 ( -2.231 1.049 -0.568) 2.530 5.344 ( -4.046 1.591 -1.672) 4.658 5.376 ( -5.104 6.982 -0.985) 8.705 5.408 ( -1.593 -1.975 -2.845) 3.813 5.456 ( -1.663 2.746 -4.602) 5.611 5.573 ( -6.971 -3.645 -0.440) 7.879 5.626 ( 2.471 1.903 -2.200) 3.817 5.676 ( 0.191 -0.748 5.967) 6.017 5.722 ( -1.804 1.513 -3.056) 3.858 5.732 ( 1.287 0.558 2.667) 3.013 5.839 ( 0.505 -0.101 0.336) 0.615 5.871 ( -0.902 1.683 2.901) 3.473 5.896 ( 3.316 -1.416 -1.279) 3.826 5.927 ( 1.170 -0.574 0.768) 1.513 5.945 ( 3.451 -4.397 -0.384) 5.603 5.990 ( 1.364 -0.909 0.601) 1.746 6.010 ( 2.624 -0.980 -1.467) 3.162 6.067 ( 2.019 -0.832 1.595) 2.704 6.104 ( -1.750 -0.024 -0.495) 1.818 6.133 ( 0.869 1.568 -2.687) 3.231 6.189 ( 0.412 -0.393 0.285) 0.637 6.206 ( -1.612 1.984 1.190) 2.820 6.310 ( -2.798 4.461 0.360) 5.278 6.453 ( 1.047 10.245 -0.127) 10.299 6.601 ( -3.049 -3.089 1.060) 4.468 6.759 ( -2.114 -4.324 -4.266) 6.431 6.947 ( 0.785 -6.013 3.366) 6.936 7.168 ( -3.545 -0.149 -2.368) 4.266 7.252 ( -0.310 -0.120 2.153) 2.178 7.271 ( -0.848 -3.378 1.006) 3.625 7.296 ( -0.649 0.144 0.560) 0.869 7.310 ( 0.413 -0.181 0.618) 0.765 ======================= Grid point 57 (23/44) ======================= q-point: (-0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( -6.687 6.822 14.907) 17.705 0.510 ( -8.277 19.053 10.038) 23.071 0.872 ( -5.392 8.712 -10.571) 14.721 1.002 ( -24.006 7.065 26.658) 36.564 1.123 ( 2.095 3.363 -18.042) 18.472 1.333 ( -5.378 8.016 7.829) 12.429 1.546 ( -3.675 5.780 -2.617) 7.333 1.670 ( 2.118 -2.500 -1.800) 3.739 1.693 ( 1.028 -0.476 -1.442) 1.834 1.793 ( -2.566 -1.957 1.992) 3.793 1.828 ( -0.255 -2.332 -6.670) 7.070 1.899 ( 4.927 -2.066 1.502) 5.550 1.944 ( 4.449 1.787 4.123) 6.323 1.978 ( -0.547 -2.861 -1.576) 3.312 2.009 ( 0.344 1.049 -4.114) 4.260 2.035 ( -5.185 0.926 -4.608) 6.998 2.090 ( 1.682 1.205 0.717) 2.189 2.129 ( -1.867 -1.684 -4.029) 4.749 2.170 ( -1.158 1.686 -5.390) 5.764 2.218 ( 2.005 0.064 -6.449) 6.754 2.316 ( -3.698 -3.865 0.312) 5.358 2.373 ( 2.982 -1.368 2.717) 4.260 2.415 ( -2.264 -4.741 -1.158) 5.380 2.461 ( -5.559 -5.704 6.515) 10.290 2.505 ( 2.256 3.090 0.454) 3.853 2.534 ( 1.781 -1.212 -0.367) 2.185 2.639 ( 1.260 -1.534 -0.102) 1.988 2.668 ( 0.751 0.295 3.508) 3.600 2.704 ( 3.686 2.456 9.910) 10.855 2.796 ( -2.341 4.197 7.574) 8.970 2.871 ( -2.790 0.492 0.053) 2.833 3.007 ( -3.384 -8.838 -6.770) 11.636 3.107 ( -1.113 -1.339 -0.349) 1.775 3.142 ( -1.285 -0.402 -4.801) 4.986 3.181 ( -1.639 3.297 -7.314) 8.188 3.235 ( -2.280 4.752 2.828) 5.981 3.333 ( 4.872 1.918 -2.265) 5.705 3.413 ( -2.541 -2.256 -5.602) 6.552 3.474 ( -2.624 0.631 -2.332) 3.567 3.533 ( -7.161 2.731 -5.252) 9.291 3.647 ( -0.824 4.101 5.886) 7.221 3.695 ( 7.669 -6.928 2.694) 10.680 3.768 ( 4.844 -2.437 -2.514) 5.977 3.845 ( 2.042 2.846 2.355) 4.221 3.923 ( 2.368 -3.819 2.327) 5.061 3.943 ( 0.067 -2.995 4.061) 5.046 3.985 ( -1.833 -4.240 1.188) 4.769 4.052 ( 0.911 -2.588 -0.162) 2.749 4.068 ( -2.797 -0.995 1.455) 3.306 4.135 ( 1.609 3.655 0.772) 4.068 4.154 ( 6.919 1.690 2.896) 7.689 4.203 ( -0.410 3.008 -4.373) 5.323 4.250 ( -0.050 1.809 0.496) 1.877 4.320 ( -2.355 5.374 -0.753) 5.915 4.325 ( 0.686 3.361 -2.683) 4.355 4.392 ( 6.369 0.597 -0.914) 6.462 4.450 ( 2.438 -1.407 3.623) 4.588 4.559 ( 4.429 0.034 3.544) 5.672 4.607 ( 2.466 -3.711 -0.543) 4.489 4.677 ( 4.739 0.469 -0.108) 4.764 4.690 ( 5.197 -1.145 -3.000) 6.109 4.705 ( 5.444 -6.616 -4.357) 9.612 4.858 ( 4.068 0.571 5.142) 6.581 4.885 ( -2.496 -6.385 2.514) 7.302 4.932 ( -1.368 3.751 5.404) 6.719 4.975 ( -2.082 -6.379 -1.555) 6.888 5.058 ( 8.093 2.980 -0.407) 8.634 5.135 ( -1.016 3.882 -4.265) 5.856 5.149 ( -4.258 5.930 3.690) 8.180 5.156 ( -1.176 0.554 3.210) 3.463 5.214 ( -1.419 3.855 -1.027) 4.234 5.245 ( -3.285 2.307 0.791) 4.091 5.286 ( 4.467 3.611 3.814) 6.895 5.382 ( -3.277 -2.146 -7.344) 8.324 5.479 ( 2.916 -5.343 -3.903) 7.231 5.509 ( -4.249 -0.974 -5.189) 6.778 5.563 ( -7.052 2.075 -6.220) 9.630 5.651 ( -2.284 -0.571 -4.688) 5.246 5.699 ( -0.714 4.209 3.346) 5.424 5.752 ( -1.523 -2.054 6.302) 6.801 5.834 ( 2.646 0.631 -0.123) 2.723 5.907 ( -0.327 2.055 0.679) 2.189 5.925 ( -0.927 0.717 -1.029) 1.560 5.934 ( -0.337 -0.301 2.690) 2.728 5.981 ( 2.183 -1.156 2.272) 3.356 6.010 ( -1.621 0.528 -0.743) 1.859 6.058 ( 2.465 -1.006 -1.037) 2.857 6.074 ( 0.966 -1.957 1.056) 2.425 6.111 ( 1.889 1.736 -1.266) 2.861 6.140 ( -0.710 -0.333 1.591) 1.774 6.179 ( -1.379 1.841 1.748) 2.889 6.203 ( 1.935 -1.526 -0.998) 2.659 6.240 ( -1.621 0.724 -0.041) 1.775 6.349 ( -2.145 7.088 -1.513) 7.559 6.574 ( -4.251 -1.162 1.658) 4.708 6.724 ( -2.975 -1.480 -6.470) 7.273 7.023 ( 0.068 -3.462 3.405) 4.856 7.110 ( -3.225 -0.467 -1.418) 3.554 7.260 ( -0.009 -0.220 0.894) 0.920 7.273 ( -0.982 0.419 0.109) 1.073 7.308 ( 0.229 -2.222 1.553) 2.721 7.360 ( 2.184 -3.687 2.038) 4.745 ======================= Grid point 59 (24/44) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 11.709 -0.000 11.481) 16.398 0.753 ( 8.541 -0.000 10.006) 13.156 0.763 ( 11.008 -0.000 -5.811) 12.447 0.814 ( 5.842 -0.000 -17.015) 17.990 1.519 ( 8.187 -0.000 5.841) 10.057 1.534 ( 8.102 -0.000 -5.808) 9.968 1.642 ( 4.491 -0.000 10.491) 11.412 1.662 ( -2.002 0.000 -0.721) 2.128 1.673 ( 7.647 -0.000 7.720) 10.866 1.711 ( 11.243 -0.000 -14.990) 18.737 1.806 ( -4.745 0.000 4.705) 6.682 1.851 ( -6.050 0.000 -0.008) 6.050 1.874 ( -1.622 0.000 -2.173) 2.712 1.885 ( -1.078 0.000 -0.481) 1.180 2.020 ( 0.382 -0.000 2.935) 2.960 2.040 ( -0.664 0.000 -4.810) 4.856 2.088 ( -1.462 0.000 -2.734) 3.101 2.102 ( -2.577 0.000 3.470) 4.323 2.172 ( 6.212 -0.000 -1.490) 6.388 2.194 ( 6.858 -0.000 0.838) 6.909 2.345 ( -6.372 0.000 -0.477) 6.390 2.347 ( -5.051 0.000 -0.297) 5.060 2.413 ( 1.972 -0.000 2.027) 2.827 2.433 ( -0.694 0.000 -2.821) 2.905 2.533 ( -1.696 0.000 -0.699) 1.835 2.533 ( -1.496 0.000 -0.639) 1.627 2.720 ( -3.623 0.000 2.832) 4.599 2.741 ( -2.746 0.000 0.677) 2.828 2.804 ( 1.600 -0.000 10.193) 10.318 2.841 ( 1.277 -0.000 -8.515) 8.610 2.886 ( 2.096 -0.000 4.596) 5.051 2.914 ( -0.189 0.000 -8.089) 8.091 3.164 ( 7.565 -0.000 -4.651) 8.881 3.165 ( 6.976 -0.000 4.604) 8.359 3.228 ( 2.628 -0.000 3.808) 4.627 3.239 ( 3.995 -0.000 -3.279) 5.168 3.293 ( -2.975 0.000 5.908) 6.614 3.312 ( -2.906 0.000 -5.970) 6.640 3.555 ( 3.156 -0.000 4.861) 5.795 3.576 ( 3.444 -0.000 -5.456) 6.452 3.634 ( -4.369 0.000 3.279) 5.463 3.644 ( -4.004 0.000 -4.386) 5.939 3.769 ( 4.026 -0.000 7.274) 8.314 3.784 ( 2.212 -0.000 -4.210) 4.756 3.891 ( -4.474 0.000 1.132) 4.615 3.914 ( -6.481 0.000 -4.254) 7.753 4.047 ( -2.551 0.000 1.511) 2.965 4.054 ( -4.253 0.000 -0.352) 4.267 4.072 ( 1.871 -0.000 2.932) 3.478 4.090 ( 3.638 -0.000 -3.378) 4.965 4.160 ( -5.144 0.000 0.443) 5.163 4.163 ( -3.476 0.000 2.145) 4.084 4.256 ( 0.821 -0.000 2.404) 2.540 4.264 ( -1.144 0.000 -5.218) 5.342 4.324 ( 1.833 -0.000 -3.216) 3.701 4.328 ( 0.825 -0.000 2.625) 2.751 4.447 ( -7.726 0.000 7.322) 10.644 4.467 ( -7.250 0.000 -6.202) 9.541 4.533 ( -6.506 0.000 0.259) 6.511 4.546 ( -7.843 0.000 -2.364) 8.192 4.633 ( -1.263 0.000 4.401) 4.579 4.645 ( -0.152 0.000 -3.940) 3.943 4.897 ( -2.651 0.000 5.679) 6.267 4.910 ( -2.133 0.000 -5.311) 5.724 4.989 ( 0.170 -0.000 2.761) 2.766 4.999 ( 0.391 -0.000 -0.535) 0.662 5.056 ( 0.743 -0.000 1.965) 2.101 5.067 ( 0.703 -0.000 -3.811) 3.875 5.110 ( 1.781 -0.000 1.829) 2.553 5.128 ( 1.188 -0.000 -2.558) 2.821 5.266 ( 3.635 -0.000 5.804) 6.848 5.281 ( 2.772 -0.000 -6.679) 7.232 5.343 ( 0.544 -0.000 5.674) 5.700 5.362 ( 0.260 -0.000 -6.071) 6.077 5.431 ( 6.273 -0.000 6.261) 8.863 5.472 ( 4.665 -0.000 -6.821) 8.264 5.656 ( 3.529 -0.000 0.210) 3.535 5.665 ( 1.570 -0.000 1.145) 1.943 5.757 ( 0.812 -0.000 4.415) 4.489 5.772 ( 1.621 -0.000 -3.645) 3.989 5.884 ( 2.860 -0.000 2.826) 4.021 5.896 ( 0.106 -0.000 -0.527) 0.537 5.931 ( -3.924 0.000 -2.235) 4.516 5.943 ( -3.034 0.000 2.210) 3.753 5.962 ( -1.575 0.000 1.477) 2.160 5.966 ( -2.982 0.000 -2.828) 4.110 5.997 ( -2.244 0.000 -2.160) 3.115 6.007 ( -1.580 0.000 1.241) 2.009 6.098 ( -3.728 0.000 1.062) 3.876 6.113 ( -3.466 0.000 -1.267) 3.690 6.198 ( 0.815 -0.000 1.866) 2.037 6.205 ( 0.523 -0.000 -0.878) 1.022 6.317 ( 2.859 -0.000 3.057) 4.185 6.318 ( 2.372 -0.000 -2.685) 3.583 6.688 ( 4.219 -0.000 4.559) 6.212 6.716 ( 4.731 -0.000 -5.233) 7.054 7.100 ( 0.745 -0.000 -2.977) 3.069 7.118 ( 1.017 -0.000 2.553) 2.748 7.274 ( 0.573 -0.000 1.476) 1.583 7.277 ( 0.644 -0.000 -0.644) 0.910 7.327 ( -2.039 0.000 0.103) 2.041 7.369 ( -0.244 0.000 0.565) 0.615 ======================= Grid point 60 (25/44) ======================= q-point: ( 0.29 0.14 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 11.567 -5.947 -7.781) 15.156 0.958 ( 15.457 -4.451 -1.560) 16.160 0.991 ( 12.927 -3.009 7.289) 15.143 1.009 ( 11.151 -8.805 8.184) 16.397 1.555 ( -5.037 7.132 -2.458) 9.071 1.609 ( -5.678 3.241 -1.582) 6.727 1.640 ( -0.105 0.243 0.417) 0.494 1.654 ( 5.023 -0.306 -2.307) 5.536 1.680 ( 1.828 -1.710 3.252) 4.104 1.786 ( -2.855 -6.450 0.322) 7.061 1.802 ( 3.410 2.485 -0.495) 4.248 1.845 ( 0.982 1.897 -1.860) 2.833 1.874 ( -2.240 -3.954 1.958) 4.948 1.906 ( 0.065 -1.722 1.865) 2.539 2.029 ( 3.996 2.071 -1.662) 4.798 2.035 ( -0.531 1.661 -1.893) 2.574 2.092 ( 3.582 -2.017 -0.287) 4.121 2.125 ( 2.191 -5.616 1.799) 6.291 2.212 ( -5.761 1.657 -1.056) 6.087 2.230 ( 1.165 0.662 0.440) 1.410 2.270 ( 0.288 0.523 -4.138) 4.181 2.307 ( 1.316 1.231 4.906) 5.227 2.419 ( -3.424 2.540 0.280) 4.273 2.435 ( 0.951 -0.104 -0.744) 1.212 2.486 ( 3.707 2.397 3.897) 5.889 2.562 ( -1.095 -3.114 -0.532) 3.344 2.589 ( -7.112 5.420 -0.560) 8.959 2.690 ( -6.549 -3.456 -6.709) 9.992 2.792 ( -0.630 2.410 4.212) 4.893 2.850 ( -3.907 -1.669 0.648) 4.297 2.919 ( 4.565 0.100 -0.708) 4.621 2.980 ( 1.816 -5.680 0.824) 6.020 3.091 ( -3.950 2.149 -2.712) 5.251 3.153 ( -10.099 -2.447 -0.865) 10.427 3.259 ( 6.587 5.060 3.067) 8.854 3.312 ( 3.032 -0.008 0.943) 3.176 3.347 ( 8.272 0.462 -0.654) 8.310 3.442 ( -2.317 2.473 0.386) 3.411 3.447 ( 5.921 -5.029 -0.030) 7.768 3.538 ( -5.264 -2.316 -3.129) 6.547 3.634 ( -2.677 -0.010 -0.010) 2.677 3.650 ( 0.667 -0.541 4.386) 4.469 3.771 ( -4.651 9.278 -0.546) 10.393 3.839 ( 3.082 3.461 -1.094) 4.762 3.859 ( 3.914 -1.572 -2.879) 5.107 3.940 ( 2.730 1.084 0.080) 2.939 3.966 ( 4.072 -2.415 2.199) 5.220 3.969 ( -5.546 -0.183 0.191) 5.553 4.070 ( -4.725 1.150 -2.105) 5.299 4.120 ( -2.696 -1.721 0.947) 3.336 4.148 ( -1.227 -0.715 -1.171) 1.841 4.167 ( 2.686 -4.264 0.978) 5.133 4.230 ( -5.729 1.394 -3.874) 7.055 4.241 ( 2.632 2.254 -1.777) 3.894 4.300 ( -1.719 2.250 3.556) 4.545 4.316 ( -2.388 -0.820 1.824) 3.114 4.345 ( -5.242 -5.346 -1.351) 7.609 4.374 ( -6.858 0.112 4.214) 8.050 4.452 ( 3.637 1.583 -0.588) 4.010 4.575 ( 2.428 -5.229 -1.022) 5.855 4.633 ( 2.133 1.107 -4.270) 4.900 4.678 ( 2.381 -0.053 5.179) 5.701 4.830 ( -0.103 7.869 -2.274) 8.191 4.898 ( -0.204 1.493 2.663) 3.059 4.936 ( -1.766 1.228 -1.720) 2.754 4.945 ( -3.705 3.550 0.570) 5.162 5.062 ( 2.007 -0.927 -0.218) 2.222 5.134 ( 1.039 -1.812 -0.603) 2.174 5.145 ( 0.633 -2.700 1.755) 3.281 5.208 ( -0.070 -6.694 -1.961) 6.976 5.290 ( 3.777 -0.010 0.811) 3.863 5.340 ( 3.300 -2.175 -0.675) 4.010 5.384 ( 4.091 3.206 1.405) 5.384 5.435 ( 6.188 -4.367 -1.275) 7.681 5.487 ( 3.454 1.675 1.870) 4.270 5.557 ( 2.831 -4.235 -0.023) 5.094 5.648 ( 1.063 1.121 -1.704) 2.300 5.677 ( -2.222 -1.156 0.381) 2.533 5.757 ( -3.465 4.579 0.123) 5.744 5.792 ( 1.890 2.025 -0.834) 2.893 5.837 ( 1.157 3.140 1.351) 3.609 5.869 ( -3.116 1.533 -0.116) 3.475 5.890 ( -4.216 -1.081 -0.670) 4.404 5.905 ( -2.265 -0.883 -0.336) 2.455 5.912 ( -2.947 -0.805 0.044) 3.056 5.973 ( 0.294 1.694 -0.100) 1.722 5.982 ( -2.015 0.141 -0.104) 2.022 6.001 ( -0.726 -4.580 0.662) 4.684 6.048 ( -1.511 1.056 1.001) 2.098 6.098 ( 0.974 -2.085 1.782) 2.911 6.213 ( 0.641 0.205 -0.387) 0.776 6.231 ( 1.774 -1.071 0.261) 2.089 6.344 ( 0.632 -3.355 -2.390) 4.167 6.365 ( -0.474 -4.028 0.418) 4.077 6.732 ( 3.586 3.413 -3.175) 5.881 6.755 ( 2.615 1.900 3.659) 4.882 7.034 ( -2.471 6.464 -1.978) 7.197 7.154 ( 0.042 -2.699 1.386) 3.035 7.278 ( -0.152 0.071 -1.351) 1.361 7.288 ( -0.502 0.092 1.819) 1.890 7.308 ( 0.149 0.670 0.857) 1.098 7.342 ( -1.056 1.767 -1.869) 2.781 ======================= Grid point 61 (26/44) ======================= q-point: ( 0.43 0.14 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 9.448 -5.796 -5.602) 12.420 1.203 ( 3.688 -1.865 -1.894) 4.547 1.220 ( 8.006 -3.005 4.569) 9.696 1.291 ( 6.571 -0.558 7.032) 9.641 1.351 ( -0.651 -0.950 0.498) 1.255 1.431 ( -5.860 9.197 0.528) 10.918 1.578 ( -3.169 0.179 -4.155) 5.228 1.722 ( 3.181 -0.327 -0.394) 3.222 1.757 ( 1.949 -1.375 2.672) 3.581 1.777 ( -1.661 7.693 -0.615) 7.895 1.825 ( -0.638 -3.299 -0.403) 3.385 1.833 ( -3.625 -3.986 -4.825) 7.233 1.855 ( -0.102 -3.751 0.565) 3.795 1.921 ( -0.287 -0.812 2.878) 3.004 1.981 ( -4.827 3.437 2.326) 6.366 2.048 ( 0.588 1.547 -1.340) 2.129 2.115 ( -1.501 -1.445 -3.103) 3.738 2.153 ( 0.051 3.337 1.876) 3.829 2.226 ( -4.061 -2.337 -2.115) 5.141 2.266 ( 3.156 -4.108 -0.741) 5.234 2.270 ( 2.561 -2.717 -1.127) 3.900 2.325 ( -1.384 1.353 0.071) 1.937 2.364 ( 4.003 0.560 3.854) 5.585 2.394 ( -6.167 2.793 1.633) 6.964 2.444 ( -4.628 -4.178 -0.752) 6.280 2.515 ( -3.081 -1.033 -0.539) 3.294 2.583 ( -1.311 -0.794 -3.895) 4.186 2.607 ( -2.245 -2.025 -1.483) 3.367 2.782 ( -3.704 2.396 0.403) 4.430 2.786 ( -2.142 0.940 8.121) 8.451 2.942 ( -3.967 -1.617 -3.708) 5.666 2.986 ( 3.172 -2.985 -4.362) 6.165 3.063 ( -3.577 -1.829 2.002) 4.488 3.203 ( 6.408 -8.109 2.289) 10.586 3.278 ( 0.602 1.047 -2.740) 2.994 3.345 ( 1.114 1.284 0.778) 1.869 3.357 ( -3.666 2.460 2.225) 4.944 3.428 ( -5.607 -1.765 -2.545) 6.405 3.467 ( 7.733 5.653 0.505) 9.592 3.537 ( -3.262 9.657 -2.413) 10.474 3.587 ( -0.492 4.312 3.461) 5.551 3.656 ( 4.636 -2.597 1.234) 5.456 3.686 ( -1.079 -0.703 6.794) 6.915 3.807 ( -4.042 -0.600 -3.083) 5.118 3.876 ( 3.576 1.400 -0.974) 3.962 3.925 ( -6.220 0.164 -0.201) 6.226 3.957 ( -3.835 0.007 -2.874) 4.792 3.989 ( 1.776 -0.980 -0.103) 2.031 4.048 ( -2.973 2.098 -0.537) 3.678 4.066 ( 5.445 -1.643 -1.457) 5.871 4.153 ( 0.162 -3.871 -1.576) 4.183 4.205 ( 3.540 -0.313 -0.852) 3.655 4.221 ( -1.041 -4.249 -1.464) 4.613 4.249 ( -1.027 2.881 3.842) 4.910 4.279 ( 0.011 -1.439 -1.048) 1.780 4.317 ( 6.085 2.462 2.392) 6.986 4.347 ( 2.341 -1.693 1.953) 3.487 4.426 ( -0.181 -4.172 1.239) 4.356 4.499 ( 1.497 -1.652 -2.428) 3.296 4.604 ( 2.848 1.190 -1.102) 3.278 4.666 ( 2.123 -1.004 0.992) 2.549 4.720 ( -0.169 0.181 3.269) 3.278 4.743 ( 3.502 9.764 -2.053) 10.574 4.872 ( -1.290 4.177 0.225) 4.377 4.902 ( -0.385 -2.933 -1.836) 3.481 4.966 ( 1.885 -3.201 2.011) 4.224 5.076 ( 1.012 1.723 -0.747) 2.133 5.122 ( -1.896 2.407 1.677) 3.494 5.167 ( 2.980 0.934 1.563) 3.492 5.213 ( -3.210 -1.662 0.399) 3.637 5.350 ( 2.162 -0.757 -3.812) 4.447 5.385 ( 0.560 3.549 0.569) 3.637 5.444 ( 4.964 -1.989 -2.704) 5.992 5.509 ( 0.345 -2.599 0.950) 2.789 5.564 ( 1.879 -1.415 3.690) 4.376 5.613 ( -6.048 1.952 -0.273) 6.361 5.634 ( 3.068 -1.134 0.703) 3.345 5.667 ( 0.199 -2.703 -2.076) 3.414 5.691 ( 1.612 -1.583 1.027) 2.482 5.760 ( -2.670 1.189 -0.754) 3.018 5.779 ( -2.988 3.341 1.708) 4.796 5.830 ( -3.436 -1.251 0.642) 3.713 5.857 ( 1.932 0.356 -2.603) 3.261 5.879 ( 0.576 2.626 -1.241) 2.961 5.934 ( -1.975 0.865 0.278) 2.174 5.951 ( 4.532 0.346 1.163) 4.692 5.970 ( -1.721 -2.123 3.110) 4.140 6.045 ( -0.157 -3.170 0.736) 3.258 6.059 ( 2.046 -1.499 -1.749) 3.081 6.126 ( -0.224 0.637 2.430) 2.522 6.210 ( -0.066 0.822 -0.500) 0.964 6.259 ( 0.758 -0.432 -0.572) 1.043 6.374 ( -0.542 -3.225 -2.278) 3.985 6.410 ( -0.677 -7.625 -1.241) 7.755 6.721 ( 3.406 4.323 -3.507) 6.526 6.781 ( 2.985 4.322 2.828) 5.965 6.899 ( -4.775 6.476 -0.693) 8.076 7.176 ( -2.665 -3.763 0.779) 4.677 7.246 ( -2.573 0.756 -1.785) 3.222 7.284 ( -0.105 2.128 0.298) 2.152 7.290 ( -0.656 0.196 1.420) 1.576 7.328 ( 0.409 0.121 -0.345) 0.549 ======================= Grid point 62 (27/44) ======================= q-point: (-0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -14.246 11.430 -3.141) 18.533 1.144 ( -9.452 12.331 6.947) 17.019 1.215 ( -1.360 3.515 -6.404) 7.431 1.331 ( 4.308 -2.863 -4.362) 6.766 1.480 ( 1.866 -4.643 3.627) 6.180 1.498 ( 4.733 3.122 2.549) 6.216 1.583 ( 0.175 2.922 -0.520) 2.974 1.660 ( 2.604 3.983 -1.308) 4.936 1.741 ( -1.191 7.324 2.301) 7.769 1.760 ( 1.218 -0.213 -2.919) 3.170 1.784 ( -1.399 -0.169 2.461) 2.836 1.851 ( -2.568 -1.890 5.441) 6.306 1.879 ( 1.446 -0.690 -1.803) 2.412 1.919 ( -1.134 -2.841 -0.808) 3.164 1.960 ( -1.822 -3.599 0.180) 4.038 2.031 ( -3.948 -1.474 -0.133) 4.216 2.078 ( -0.445 -2.424 1.558) 2.916 2.112 ( -1.546 0.076 0.539) 1.639 2.157 ( -2.013 1.924 2.082) 3.476 2.257 ( -5.004 -3.157 -3.704) 6.980 2.294 ( -1.249 1.205 -1.040) 2.023 2.314 ( -1.025 1.400 -1.772) 2.480 2.347 ( -5.988 -7.191 2.878) 9.790 2.407 ( -2.632 -3.165 -0.244) 4.123 2.472 ( 2.155 -1.264 -3.780) 4.531 2.512 ( 3.552 -0.321 -5.852) 6.853 2.548 ( 0.703 -2.795 -2.321) 3.700 2.637 ( 1.000 -1.919 1.636) 2.712 2.724 ( -2.459 -0.295 1.435) 2.863 2.782 ( -1.383 0.716 3.243) 3.598 2.921 ( -3.066 -6.666 -2.924) 7.898 2.998 ( 1.966 3.195 0.754) 3.826 3.113 ( -0.599 -8.125 0.016) 8.147 3.181 ( -8.309 4.326 -1.315) 9.460 3.241 ( -3.052 5.119 -3.310) 6.818 3.306 ( -3.953 -3.929 0.919) 5.648 3.336 ( -1.704 1.919 0.803) 2.689 3.411 ( 4.868 0.212 0.299) 4.882 3.468 ( 5.299 -1.873 2.182) 6.028 3.534 ( 2.229 0.923 4.160) 4.809 3.567 ( -1.860 8.053 2.982) 8.787 3.687 ( -1.818 -1.077 1.394) 2.531 3.701 ( 1.952 -0.868 0.887) 2.313 3.807 ( -0.443 -0.239 -3.172) 3.211 3.837 ( -0.471 0.943 0.572) 1.200 3.861 ( -1.933 -1.549 -0.190) 2.484 3.948 ( 0.180 -2.614 3.446) 4.329 3.987 ( -2.103 3.160 0.626) 3.847 4.093 ( 7.023 -6.110 -0.657) 9.332 4.106 ( -0.945 2.444 -0.692) 2.710 4.189 ( 3.115 -0.280 -0.295) 3.142 4.242 ( 5.799 -0.779 -4.226) 7.217 4.268 ( 1.646 -2.327 0.654) 2.924 4.289 ( 2.883 2.933 1.521) 4.385 4.317 ( 0.936 -5.201 -3.759) 6.485 4.362 ( 4.998 4.198 3.210) 7.274 4.416 ( 2.904 -1.292 1.496) 3.513 4.477 ( 3.033 -4.679 -0.581) 5.606 4.506 ( 0.781 -1.954 -5.051) 5.472 4.622 ( -0.102 1.100 -1.345) 1.741 4.655 ( 1.790 7.639 -0.508) 7.862 4.722 ( 1.203 -0.913 0.207) 1.524 4.751 ( 1.137 5.423 -0.474) 5.561 4.798 ( -1.005 -0.465 -0.100) 1.111 4.920 ( 0.703 0.524 1.921) 2.112 5.017 ( -2.034 -2.297 6.338) 7.041 5.092 ( 2.123 -1.075 0.151) 2.384 5.111 ( 3.014 1.628 0.155) 3.429 5.149 ( -4.471 0.558 1.309) 4.692 5.253 ( 4.496 -0.975 3.034) 5.510 5.324 ( -3.550 0.189 -2.948) 4.618 5.353 ( 2.314 4.477 -3.732) 6.271 5.457 ( -2.660 3.244 -2.508) 4.888 5.471 ( -2.745 4.796 0.706) 5.571 5.499 ( -3.254 -2.736 -2.522) 4.943 5.573 ( -3.137 5.810 0.459) 6.618 5.646 ( -1.026 -1.361 4.152) 4.489 5.675 ( -3.437 1.619 -0.661) 3.857 5.732 ( -0.432 -1.779 2.885) 3.416 5.746 ( 2.233 -1.945 2.320) 3.762 5.796 ( -2.330 -2.950 -2.564) 4.551 5.845 ( 4.579 -3.401 -0.469) 5.723 5.854 ( -0.355 -3.094 0.644) 3.181 5.904 ( 5.351 2.214 -0.532) 5.815 5.913 ( 0.599 -0.103 -0.717) 0.940 5.990 ( 1.340 -0.246 2.139) 2.536 6.032 ( 1.865 2.151 0.179) 2.853 6.036 ( 1.746 -0.811 1.778) 2.620 6.099 ( 1.464 -0.894 -1.594) 2.341 6.135 ( 0.295 -1.081 0.256) 1.149 6.200 ( 0.574 1.239 0.573) 1.481 6.252 ( -0.356 1.575 -0.164) 1.624 6.358 ( -2.453 -0.430 -3.327) 4.156 6.475 ( -0.336 -6.987 -1.557) 7.166 6.693 ( -1.674 11.302 -0.988) 11.468 6.720 ( -0.476 -0.172 -5.368) 5.391 6.859 ( 1.400 -1.204 4.533) 4.895 7.154 ( -5.177 -2.260 -0.781) 5.703 7.197 ( -1.514 -1.350 -0.316) 2.053 7.268 ( -0.828 0.892 2.011) 2.351 7.295 ( 0.572 0.136 0.501) 0.773 7.321 ( -0.388 0.790 -0.291) 0.927 ======================= Grid point 63 (28/44) ======================= q-point: (-0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( -3.999 12.829 9.133) 16.248 0.873 ( -13.499 13.328 12.136) 22.520 1.096 ( 1.104 9.810 -11.359) 15.050 1.265 ( -3.676 10.444 -9.961) 14.893 1.335 ( -6.416 21.501 10.759) 24.884 1.535 ( 1.364 -3.095 3.393) 4.791 1.571 ( -2.354 7.132 3.021) 8.095 1.633 ( 3.002 -0.670 -1.332) 3.352 1.746 ( -1.098 -1.306 3.009) 3.459 1.771 ( -0.767 -0.190 -1.308) 1.528 1.800 ( -0.833 6.227 -3.855) 7.371 1.834 ( 2.730 -3.796 2.406) 5.258 1.881 ( -0.405 -3.551 0.322) 3.588 1.957 ( 1.034 -3.101 0.734) 3.350 2.000 ( -1.429 -3.228 1.121) 3.704 2.024 ( -2.135 -1.096 2.058) 3.161 2.083 ( 0.609 0.302 -3.256) 3.326 2.102 ( -2.303 -2.481 -1.353) 3.646 2.165 ( 2.318 -2.404 0.397) 3.363 2.214 ( -0.749 -3.335 -1.558) 3.757 2.278 ( -4.153 -4.636 -1.839) 6.490 2.321 ( -2.471 -2.601 1.630) 3.941 2.341 ( 0.794 -3.830 4.231) 5.762 2.350 ( -1.054 5.003 -8.480) 9.903 2.470 ( -0.790 -4.034 -5.046) 6.509 2.530 ( 3.302 -1.419 -3.582) 5.074 2.571 ( -3.567 -2.892 -1.359) 4.789 2.691 ( 0.428 0.060 -1.171) 1.248 2.706 ( 3.386 -4.379 0.308) 5.544 2.805 ( -0.906 -2.122 2.516) 3.414 2.902 ( -5.897 -2.735 -2.775) 7.068 2.980 ( -4.390 10.290 6.165) 12.773 3.068 ( 4.393 -2.624 0.613) 5.154 3.105 ( -3.676 -2.943 -6.685) 8.177 3.243 ( 0.934 1.004 5.081) 5.263 3.280 ( -1.540 -0.435 -2.888) 3.302 3.320 ( 0.785 -0.510 3.732) 3.847 3.428 ( -4.727 1.673 -0.764) 5.072 3.503 ( -1.578 -1.110 0.294) 1.952 3.541 ( 3.616 -1.991 0.128) 4.130 3.607 ( 0.501 1.631 0.102) 1.709 3.666 ( -0.721 -0.106 3.394) 3.471 3.713 ( 0.513 -1.749 -4.776) 5.112 3.775 ( -0.514 -5.933 -0.667) 5.992 3.847 ( -0.838 0.136 3.537) 3.637 3.919 ( 2.166 -3.354 0.802) 4.072 3.943 ( 1.129 -1.464 3.236) 3.727 4.043 ( 2.769 4.927 1.961) 5.983 4.075 ( 2.299 -0.897 -3.007) 3.890 4.190 ( 0.676 5.176 2.807) 5.927 4.214 ( 1.988 1.413 -0.167) 2.444 4.250 ( 4.246 -1.570 0.773) 4.593 4.297 ( 1.051 -0.160 -0.158) 1.075 4.357 ( 3.821 2.956 -0.118) 4.833 4.386 ( 0.971 1.940 1.168) 2.464 4.405 ( 1.884 -4.077 -0.902) 4.581 4.451 ( -2.052 -2.172 -0.643) 3.057 4.529 ( 7.321 0.942 -4.800) 8.805 4.565 ( -1.113 -1.113 -1.900) 2.468 4.579 ( 4.092 -4.371 -3.647) 7.011 4.666 ( 3.927 1.567 2.221) 4.775 4.691 ( 3.435 2.625 -0.664) 4.374 4.766 ( -0.222 -4.751 -0.346) 4.769 4.815 ( -1.418 -0.679 2.398) 2.867 4.934 ( -1.251 0.554 5.349) 5.521 5.010 ( -4.872 2.793 5.706) 8.006 5.083 ( -3.750 -3.854 3.622) 6.483 5.136 ( 4.854 1.134 -0.823) 5.052 5.179 ( -0.820 0.096 1.475) 1.690 5.215 ( -2.131 -0.700 -1.705) 2.818 5.303 ( 2.414 5.866 -2.543) 6.834 5.343 ( 0.793 -1.287 -2.166) 2.641 5.363 ( -3.690 5.008 -0.418) 6.235 5.408 ( 0.578 6.705 -0.413) 6.743 5.462 ( -1.080 0.227 -0.312) 1.147 5.468 ( -0.478 4.657 -3.176) 5.657 5.595 ( -2.509 -0.249 -6.235) 6.726 5.659 ( -3.480 0.995 -1.819) 4.050 5.707 ( -3.622 -1.887 2.795) 4.949 5.747 ( -2.996 -1.793 4.692) 5.848 5.850 ( 1.241 -0.138 0.660) 1.413 5.875 ( 1.983 -2.910 1.506) 3.830 5.915 ( 1.526 -1.582 1.917) 2.917 5.935 ( 0.144 -0.962 4.277) 4.386 5.979 ( 3.929 2.547 -1.873) 5.043 6.011 ( 0.825 -2.029 1.968) 2.945 6.058 ( 5.750 1.945 0.756) 6.117 6.082 ( -1.395 2.028 -1.905) 3.113 6.109 ( 2.603 -1.305 -0.035) 2.912 6.146 ( 0.761 -0.063 -1.098) 1.337 6.197 ( -0.306 1.428 0.095) 1.463 6.235 ( 1.499 3.230 0.048) 3.561 6.290 ( -1.526 2.272 -3.680) 4.586 6.505 ( -5.480 5.203 -1.908) 7.794 6.526 ( -1.958 -1.694 -0.587) 2.655 6.693 ( -1.646 -1.064 -5.619) 5.951 6.932 ( 1.211 -3.534 4.635) 5.953 7.092 ( -3.409 -1.162 -3.091) 4.746 7.229 ( 0.814 -3.162 2.622) 4.188 7.258 ( -1.129 -0.325 1.511) 1.913 7.297 ( -0.278 1.249 -0.192) 1.293 7.311 ( 0.365 -0.687 -0.132) 0.790 ======================= Grid point 64 (29/44) ======================= q-point: (-0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( -7.844 13.238 15.136) 21.584 0.671 ( 7.602 11.050 17.673) 22.187 0.915 ( 0.005 15.513 -10.629) 18.805 1.077 ( -0.494 12.165 5.978) 13.564 1.117 ( 0.418 13.396 1.626) 13.501 1.450 ( 0.249 12.868 7.413) 14.852 1.584 ( 0.241 7.645 -2.488) 8.043 1.650 ( 0.531 -0.404 -9.438) 9.462 1.668 ( 0.322 -0.915 -2.936) 3.093 1.713 ( -0.860 -0.337 -11.736) 11.773 1.817 ( 0.230 -0.180 5.887) 5.894 1.894 ( -1.168 -3.587 0.780) 3.853 1.939 ( 0.858 -3.792 6.158) 7.282 1.984 ( -1.654 -1.935 -0.659) 2.630 2.008 ( 0.633 -3.654 1.961) 4.195 2.018 ( -1.441 0.936 5.124) 5.405 2.075 ( 0.045 -1.520 -7.647) 7.797 2.118 ( 0.650 0.726 -0.416) 1.059 2.155 ( 1.444 5.070 -11.033) 12.228 2.217 ( 0.722 0.472 -5.077) 5.150 2.237 ( -1.998 -3.790 1.145) 4.435 2.320 ( 0.338 -3.598 -2.799) 4.571 2.382 ( 0.216 -8.974 11.418) 14.525 2.428 ( -0.102 -1.951 4.927) 5.300 2.519 ( 0.892 -3.063 0.050) 3.191 2.537 ( -1.065 -1.956 -1.759) 2.838 2.588 ( 1.686 -6.568 -0.730) 6.820 2.718 ( 0.290 2.456 1.449) 2.867 2.789 ( -2.198 -11.416 -8.158) 14.203 2.815 ( -0.925 -1.188 -8.214) 8.350 2.829 ( 2.004 1.006 9.099) 9.371 2.893 ( 0.531 7.938 11.209) 13.746 3.051 ( -0.424 -2.821 -9.158) 9.592 3.131 ( 0.160 2.366 -7.531) 7.895 3.211 ( -0.546 4.664 9.159) 10.293 3.304 ( -1.359 5.860 3.878) 7.157 3.341 ( 2.620 1.104 -4.487) 5.312 3.354 ( -0.609 -4.599 1.520) 4.881 3.467 ( -0.313 1.279 -6.361) 6.496 3.475 ( 0.037 8.653 -7.730) 11.603 3.640 ( 0.141 -6.033 2.645) 6.589 3.729 ( -0.534 -4.116 -4.119) 5.848 3.736 ( 0.192 -3.959 7.165) 8.189 3.847 ( -0.289 -6.677 -0.955) 6.751 3.916 ( -0.548 -6.798 5.255) 8.609 3.937 ( 0.710 1.418 1.727) 2.345 4.006 ( 0.240 -5.247 2.044) 5.636 4.028 ( -0.238 2.861 -7.100) 7.658 4.056 ( 0.129 3.031 7.663) 8.242 4.197 ( -0.522 2.974 -1.596) 3.416 4.206 ( 0.001 3.639 3.323) 4.928 4.265 ( 1.621 3.283 1.840) 4.098 4.279 ( -1.115 3.381 -2.960) 4.630 4.322 ( -0.352 4.772 2.029) 5.198 4.376 ( -0.056 5.315 -2.954) 6.081 4.430 ( 0.692 0.163 -3.131) 3.211 4.448 ( -0.498 -6.378 5.367) 8.350 4.590 ( -0.320 -4.333 -5.387) 6.921 4.629 ( 0.278 -2.129 1.146) 2.434 4.667 ( -0.215 -3.645 -2.340) 4.337 4.711 ( 0.522 -2.790 2.395) 3.714 4.731 ( -0.138 1.304 -0.557) 1.425 4.790 ( -0.209 -4.459 2.105) 4.935 4.845 ( 0.349 -7.941 -2.179) 8.242 4.935 ( -0.175 -0.395 4.931) 4.949 4.959 ( 0.624 -0.453 8.001) 8.038 5.120 ( -1.680 -1.369 -0.618) 2.254 5.127 ( 1.789 -0.562 2.807) 3.376 5.215 ( 2.051 1.785 1.020) 2.904 5.234 ( -1.455 7.035 -0.168) 7.185 5.247 ( -1.351 0.802 -5.354) 5.580 5.257 ( 0.505 7.490 -0.908) 7.561 5.273 ( -0.147 4.074 0.715) 4.139 5.370 ( -0.162 0.087 2.758) 2.764 5.451 ( 0.444 -1.595 -2.589) 3.073 5.460 ( -0.531 2.459 3.149) 4.031 5.494 ( -0.358 3.769 -12.575) 13.133 5.597 ( 0.202 -0.748 -7.280) 7.321 5.730 ( -0.038 1.546 3.712) 4.021 5.736 ( -0.389 -2.136 5.273) 5.702 5.872 ( 0.189 0.125 0.702) 0.738 5.904 ( 0.326 2.552 -3.352) 4.226 5.929 ( 0.088 1.120 1.906) 2.213 5.961 ( 0.339 0.187 1.261) 1.319 5.988 ( -0.769 0.114 2.022) 2.166 6.029 ( -0.246 -0.688 1.518) 1.685 6.066 ( -0.395 -1.766 5.376) 5.672 6.112 ( -0.616 2.352 -0.624) 2.510 6.119 ( 2.208 1.457 0.612) 2.715 6.144 ( -0.118 1.227 -0.884) 1.517 6.174 ( -0.550 -1.496 -2.021) 2.573 6.192 ( -0.171 1.561 -3.156) 3.525 6.268 ( -0.591 4.338 2.620) 5.102 6.364 ( 0.481 4.282 -4.195) 6.014 6.543 ( -0.017 -0.582 2.484) 2.551 6.656 ( 0.237 -1.384 -7.185) 7.321 7.004 ( 0.436 -4.196 3.674) 5.594 7.064 ( -0.242 -1.492 -2.215) 2.682 7.258 ( -0.229 -0.524 1.275) 1.397 7.271 ( 0.047 0.277 0.219) 0.356 7.295 ( 0.184 -2.393 1.669) 2.923 7.335 ( 0.003 -3.368 -0.668) 3.434 ======================= Grid point 67 (30/44) ======================= q-point: ( 0.29 0.29 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 11.140 -0.000 -6.047) 12.675 1.141 ( 8.199 -0.000 5.160) 9.688 1.203 ( 13.464 -0.000 3.386) 13.883 1.217 ( 16.845 -0.000 4.586) 17.458 1.502 ( -6.061 0.000 -2.258) 6.468 1.512 ( -8.268 0.000 -1.731) 8.447 1.645 ( -4.620 0.000 1.601) 4.889 1.645 ( -3.967 0.000 1.474) 4.232 1.682 ( 1.197 -0.000 -5.892) 6.013 1.775 ( 2.557 -0.000 2.432) 3.529 1.784 ( -1.432 0.000 -2.553) 2.927 1.808 ( 2.043 -0.000 -2.312) 3.086 1.880 ( -2.562 0.000 -0.346) 2.585 1.908 ( 1.025 -0.000 3.994) 4.123 2.036 ( -4.971 0.000 -1.782) 5.281 2.059 ( -0.447 0.000 0.796) 0.913 2.114 ( 0.127 -0.000 -3.735) 3.738 2.153 ( 3.483 -0.000 1.876) 3.956 2.186 ( 0.687 -0.000 -1.051) 1.256 2.193 ( 2.686 -0.000 4.341) 5.104 2.277 ( 2.937 -0.000 -8.410) 8.908 2.352 ( -6.324 0.000 1.710) 6.551 2.355 ( -6.618 0.000 0.434) 6.633 2.418 ( 1.562 -0.000 5.830) 6.036 2.468 ( -6.144 0.000 -1.877) 6.425 2.483 ( -7.437 0.000 -2.830) 7.957 2.562 ( -4.580 0.000 1.412) 4.792 2.584 ( -1.109 0.000 2.796) 3.008 2.768 ( -3.914 0.000 -2.553) 4.673 2.808 ( -2.458 0.000 4.147) 4.821 2.931 ( 0.213 -0.000 -4.659) 4.664 2.943 ( -2.946 0.000 -2.951) 4.170 3.079 ( -0.359 0.000 1.738) 1.774 3.104 ( 4.718 -0.000 4.343) 6.413 3.296 ( -4.183 0.000 -5.374) 6.810 3.357 ( -0.200 0.000 3.649) 3.654 3.386 ( -0.998 0.000 -1.983) 2.220 3.419 ( -1.366 0.000 0.658) 1.516 3.542 ( 11.404 -0.000 0.227) 11.407 3.558 ( 7.534 -0.000 1.209) 7.630 3.638 ( 1.505 -0.000 5.709) 5.904 3.642 ( -0.887 0.000 4.336) 4.426 3.769 ( -4.705 0.000 -1.961) 5.097 3.778 ( -6.972 0.000 -0.990) 7.042 3.892 ( 1.494 -0.000 -7.216) 7.369 3.955 ( -10.438 0.000 -0.669) 10.460 3.974 ( -1.044 0.000 -2.548) 2.754 3.985 ( 3.968 -0.000 -0.882) 4.064 4.002 ( 3.726 -0.000 -1.515) 4.022 4.070 ( 0.040 -0.000 3.327) 3.327 4.121 ( -8.861 0.000 -0.910) 8.908 4.159 ( -0.149 0.000 -1.062) 1.072 4.182 ( 3.940 -0.000 -1.006) 4.066 4.196 ( -1.175 0.000 3.972) 4.143 4.289 ( 0.324 -0.000 1.057) 1.105 4.315 ( -0.762 0.000 4.567) 4.630 4.384 ( 9.183 -0.000 0.072) 9.184 4.396 ( 4.619 -0.000 1.862) 4.980 4.545 ( 3.474 -0.000 -4.140) 5.405 4.581 ( 6.160 -0.000 2.666) 6.712 4.635 ( 0.286 -0.000 -4.666) 4.675 4.730 ( 0.766 -0.000 4.881) 4.941 4.863 ( 1.384 -0.000 -4.629) 4.832 4.863 ( -4.316 0.000 -3.092) 5.309 4.908 ( -1.446 0.000 1.631) 2.180 4.949 ( -0.921 0.000 4.340) 4.437 5.133 ( 0.679 -0.000 -1.048) 1.249 5.137 ( 1.029 -0.000 0.680) 1.234 5.176 ( 2.996 -0.000 3.117) 4.323 5.176 ( 3.728 -0.000 3.488) 5.105 5.362 ( 5.905 -0.000 -3.624) 6.928 5.371 ( 2.314 -0.000 -3.141) 3.901 5.459 ( 4.396 -0.000 2.790) 5.207 5.463 ( -1.925 0.000 2.279) 2.983 5.531 ( 5.380 -0.000 -5.066) 7.390 5.576 ( 0.672 -0.000 0.099) 0.679 5.640 ( -1.165 0.000 -1.301) 1.747 5.671 ( 2.079 -0.000 2.083) 2.943 5.692 ( -5.696 0.000 -2.703) 6.305 5.778 ( -5.010 0.000 3.562) 6.147 5.791 ( -5.880 0.000 -1.878) 6.172 5.847 ( -5.275 0.000 3.227) 6.183 5.876 ( 2.848 -0.000 -2.183) 3.589 5.888 ( -1.961 0.000 0.183) 1.970 5.940 ( 0.798 -0.000 0.935) 1.229 5.941 ( 4.649 -0.000 0.699) 4.702 5.964 ( -0.374 0.000 0.858) 0.936 5.967 ( -1.636 0.000 1.945) 2.541 6.063 ( 2.550 -0.000 -3.607) 4.417 6.132 ( 1.467 -0.000 4.751) 4.972 6.233 ( 0.173 -0.000 -1.406) 1.416 6.234 ( 1.395 -0.000 -0.017) 1.396 6.323 ( 0.969 -0.000 -2.287) 2.484 6.336 ( -0.226 0.000 -1.650) 1.666 6.764 ( 2.078 -0.000 -4.908) 5.330 6.824 ( 1.839 -0.000 4.844) 5.181 7.016 ( -4.188 0.000 -4.253) 5.969 7.112 ( -3.686 0.000 3.485) 5.072 7.259 ( -1.980 0.000 -2.364) 3.084 7.287 ( -1.325 0.000 2.430) 2.768 7.320 ( -0.495 0.000 -2.123) 2.180 7.321 ( 0.465 -0.000 1.169) 1.258 ======================= Grid point 68 (31/44) ======================= q-point: (-0.57 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( -4.040 4.384 -3.782) 7.060 1.191 ( 3.257 -2.510 -1.927) 4.541 1.298 ( -0.898 2.813 -1.061) 3.138 1.375 ( -3.656 6.952 4.361) 8.984 1.434 ( 6.279 0.363 1.877) 6.564 1.528 ( 4.186 1.126 1.275) 4.518 1.550 ( 5.778 -2.950 4.579) 7.940 1.644 ( -2.838 -4.770 -2.616) 6.136 1.716 ( 0.540 -3.629 -6.534) 7.493 1.735 ( -0.768 -4.716 -2.271) 5.291 1.821 ( -0.227 2.601 0.259) 2.624 1.847 ( 2.810 1.519 -0.885) 3.314 1.855 ( 0.957 -0.615 1.531) 1.907 1.899 ( -5.036 -0.013 1.284) 5.198 1.954 ( -0.559 -1.976 0.598) 2.139 2.023 ( -4.497 0.660 4.056) 6.092 2.060 ( -4.655 1.316 0.710) 4.889 2.142 ( -8.899 -1.095 3.417) 9.595 2.184 ( -0.944 2.401 -0.119) 2.583 2.228 ( -4.109 1.041 0.102) 4.240 2.266 ( -0.377 0.138 -1.852) 1.895 2.295 ( -2.448 -2.186 2.686) 4.241 2.337 ( -1.302 -0.070 -3.376) 3.619 2.373 ( 4.189 0.545 -0.298) 4.234 2.421 ( -2.363 -3.261 -4.231) 5.841 2.451 ( 1.404 -0.274 -0.118) 1.436 2.540 ( 0.730 0.122 3.343) 3.424 2.564 ( -4.008 -3.804 0.192) 5.529 2.694 ( -4.630 -0.572 -3.055) 5.577 2.791 ( -2.617 -2.781 -0.747) 3.892 2.874 ( -3.879 2.258 -4.677) 6.482 2.923 ( -2.658 -6.306 -2.576) 7.312 3.055 ( -0.107 2.234 0.071) 2.237 3.177 ( -1.376 -4.298 2.521) 5.169 3.267 ( 3.899 1.847 -2.555) 5.014 3.340 ( -2.721 2.024 -0.402) 3.415 3.381 ( 1.331 0.725 -0.887) 1.756 3.426 ( 1.946 2.452 4.696) 5.644 3.559 ( -3.131 1.152 2.261) 4.030 3.590 ( -2.374 6.604 1.605) 7.199 3.681 ( -2.986 4.852 2.076) 6.064 3.693 ( 2.065 0.031 2.395) 3.162 3.742 ( 0.180 -0.355 -1.724) 1.769 3.761 ( 4.944 2.165 3.985) 6.709 3.814 ( -1.045 -4.672 2.080) 5.220 3.880 ( -0.585 -2.873 1.489) 3.289 3.889 ( -3.086 3.828 -4.435) 6.622 4.007 ( -0.354 -0.307 0.083) 0.476 4.037 ( 1.852 -0.762 -1.091) 2.280 4.103 ( -0.259 -3.354 -0.725) 3.441 4.120 ( 4.358 -4.291 -0.089) 6.117 4.164 ( 0.059 -3.162 -1.213) 3.387 4.217 ( 2.998 1.101 1.147) 3.394 4.265 ( 0.480 -0.572 0.572) 0.941 4.322 ( 4.616 -4.002 0.521) 6.131 4.338 ( 0.341 -2.566 1.983) 3.261 4.444 ( 4.573 4.408 -1.716) 6.579 4.508 ( 8.320 5.210 0.359) 9.823 4.547 ( 3.341 2.602 -4.051) 5.860 4.611 ( -0.710 -2.124 -2.335) 3.235 4.722 ( 5.855 0.065 4.852) 7.605 4.741 ( -0.767 2.385 1.976) 3.191 4.790 ( -1.556 -1.442 -3.939) 4.474 4.852 ( 1.887 2.777 -4.782) 5.843 4.921 ( 0.252 -1.327 3.460) 3.715 4.953 ( -1.515 -1.319 3.393) 3.942 5.107 ( -3.567 1.630 0.737) 3.991 5.137 ( -2.632 -0.963 2.017) 3.453 5.190 ( 2.115 4.250 2.918) 5.572 5.260 ( 4.422 0.658 4.675) 6.469 5.327 ( -1.501 3.611 -7.843) 8.764 5.423 ( 3.308 -0.699 -2.902) 4.456 5.487 ( -0.622 1.972 -2.207) 3.024 5.508 ( 0.941 -1.857 1.975) 2.870 5.533 ( -4.497 2.257 -3.100) 5.909 5.576 ( 2.312 -5.011 1.216) 5.651 5.618 ( -1.547 -1.868 0.283) 2.441 5.671 ( 2.257 -0.225 0.725) 2.381 5.692 ( -1.294 3.351 0.499) 3.627 5.750 ( 0.489 -1.290 1.154) 1.799 5.760 ( -0.647 -3.850 1.752) 4.280 5.774 ( -4.290 2.490 2.045) 5.365 5.832 ( -1.942 -0.303 -0.681) 2.080 5.907 ( -0.095 -2.939 -3.483) 4.558 5.913 ( -2.525 1.078 6.129) 6.716 5.981 ( 1.187 -2.270 1.383) 2.911 6.017 ( 6.072 0.627 0.283) 6.111 6.047 ( 4.327 -0.937 -0.639) 4.473 6.085 ( 2.783 0.307 -1.758) 3.307 6.144 ( -0.631 1.448 1.699) 2.320 6.225 ( 1.515 0.674 -0.275) 1.680 6.257 ( 0.410 -0.520 0.045) 0.664 6.330 ( 0.430 -0.584 -3.158) 3.240 6.361 ( 2.487 -3.568 -2.164) 4.858 6.738 ( -2.041 1.114 -5.758) 6.210 6.865 ( 1.758 0.738 3.663) 4.129 6.880 ( -5.917 5.610 -4.072) 9.114 7.091 ( -3.706 -2.591 3.023) 5.439 7.203 ( -2.322 0.667 -2.472) 3.456 7.277 ( -2.024 -0.087 2.718) 3.389 7.311 ( 0.838 1.061 -0.158) 1.361 7.332 ( 0.169 0.089 0.162) 0.250 ======================= Grid point 69 (32/44) ======================= q-point: (-0.43 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -2.370 12.695 4.670) 13.733 1.118 ( -12.414 10.886 11.398) 20.063 1.263 ( 3.288 6.296 -9.084) 11.531 1.344 ( 4.513 -6.916 0.078) 8.259 1.452 ( -4.451 3.236 -5.002) 7.436 1.560 ( 1.392 -1.011 -1.251) 2.127 1.647 ( 1.392 -1.688 0.917) 2.372 1.687 ( 2.819 1.148 -0.426) 3.073 1.743 ( 3.114 -4.590 3.091) 6.350 1.777 ( -1.100 1.214 -0.436) 1.695 1.810 ( -0.565 0.919 0.134) 1.087 1.846 ( 1.507 4.349 4.212) 6.239 1.877 ( 2.531 -5.443 3.612) 7.006 1.935 ( 0.706 3.641 1.394) 3.962 1.944 ( -5.636 4.332 5.410) 8.933 1.965 ( -0.632 -3.955 2.463) 4.702 2.017 ( -5.514 -1.016 2.309) 6.064 2.072 ( -1.066 -8.020 0.624) 8.114 2.100 ( -5.834 -0.401 -3.327) 6.728 2.150 ( -1.520 -0.546 -1.454) 2.173 2.255 ( -1.337 1.184 1.235) 2.172 2.269 ( 0.691 1.240 1.468) 2.042 2.349 ( -1.591 -1.260 -1.586) 2.576 2.370 ( 0.111 2.195 -2.663) 3.453 2.413 ( 3.950 -2.836 -9.707) 10.856 2.491 ( -1.033 -2.470 -2.601) 3.733 2.559 ( -3.329 0.822 -0.140) 3.432 2.604 ( -1.646 -4.102 -1.156) 4.569 2.637 ( -1.043 -6.763 -0.655) 6.874 2.736 ( -1.426 -3.495 -11.917) 12.501 2.815 ( -2.709 -2.703 1.529) 4.121 2.924 ( -6.296 -8.539 -2.883) 10.994 3.086 ( 6.171 -0.236 -0.207) 6.179 3.222 ( 3.919 6.955 0.644) 8.010 3.253 ( -0.851 2.325 4.278) 4.943 3.286 ( -1.240 1.304 2.036) 2.718 3.338 ( -2.814 4.971 3.831) 6.878 3.444 ( 0.364 -0.842 -0.090) 0.922 3.476 ( -7.660 -0.586 0.102) 7.683 3.553 ( 1.347 2.045 -0.884) 2.604 3.611 ( -2.271 1.284 4.186) 4.933 3.681 ( 0.973 1.378 3.382) 3.780 3.717 ( -2.583 3.840 -3.656) 5.897 3.788 ( 0.557 -0.010 -1.733) 1.820 3.817 ( 1.753 -3.969 1.159) 4.491 3.899 ( -0.348 3.325 4.126) 5.310 3.970 ( -4.519 3.713 1.677) 6.084 4.007 ( 8.426 -2.470 1.463) 8.902 4.085 ( 3.557 -3.782 0.703) 5.239 4.153 ( 4.314 -3.676 2.304) 6.118 4.201 ( 1.347 -4.587 -3.575) 5.969 4.243 ( 1.805 -5.461 -2.015) 6.094 4.270 ( 1.717 -2.688 -0.628) 3.250 4.309 ( 4.382 -1.265 2.550) 5.226 4.364 ( 1.918 1.702 2.062) 3.291 4.386 ( -1.611 -2.283 -0.195) 2.801 4.482 ( 3.658 -0.781 -0.148) 3.743 4.528 ( 4.122 8.221 1.693) 9.351 4.564 ( 4.381 0.512 -4.502) 6.303 4.591 ( -2.796 1.097 -4.069) 5.057 4.687 ( -2.548 0.409 -0.583) 2.646 4.723 ( -1.739 2.429 -2.557) 3.933 4.801 ( 3.482 3.623 -0.203) 5.029 4.853 ( 3.318 3.582 -1.276) 5.047 4.950 ( -0.095 0.867 5.567) 5.635 4.996 ( -0.405 -4.589 3.845) 6.000 5.059 ( -2.420 -1.436 3.989) 4.882 5.122 ( 0.016 1.540 4.275) 4.544 5.175 ( -2.416 2.239 1.320) 3.548 5.220 ( -3.970 1.447 -2.657) 4.992 5.309 ( -2.543 -2.933 -3.940) 5.531 5.402 ( 2.051 3.304 -2.980) 4.900 5.443 ( 3.089 2.461 -1.534) 4.237 5.495 ( 2.015 3.209 -4.328) 5.752 5.535 ( 2.568 4.385 0.649) 5.123 5.587 ( -4.088 -0.662 -2.343) 4.758 5.607 ( -1.358 6.958 -1.089) 7.172 5.641 ( -2.162 -2.512 4.109) 5.279 5.665 ( -3.585 -3.428 3.461) 6.048 5.700 ( -5.982 0.674 -3.556) 6.991 5.784 ( 2.088 -3.337 4.348) 5.865 5.838 ( 2.774 -4.131 1.225) 5.124 5.860 ( 0.840 -1.559 2.471) 3.040 5.914 ( -0.060 -0.855 5.577) 5.643 5.954 ( 0.608 -3.442 2.111) 4.084 6.042 ( 1.001 -3.467 -1.157) 3.790 6.076 ( 4.328 2.164 -0.057) 4.839 6.091 ( 3.944 -0.365 -2.394) 4.629 6.108 ( 1.353 0.685 -1.700) 2.278 6.136 ( 0.234 0.694 0.646) 0.977 6.245 ( 0.914 2.792 0.616) 3.002 6.275 ( 4.026 0.237 0.841) 4.120 6.314 ( 0.538 1.179 -4.892) 5.060 6.442 ( 4.644 -3.683 -1.778) 6.188 6.604 ( -9.927 2.555 -4.690) 11.273 6.716 ( -6.480 2.612 -4.973) 8.576 6.909 ( 2.516 0.707 2.925) 3.923 7.065 ( -3.537 -1.356 -1.275) 3.997 7.193 ( 1.801 -0.340 1.815) 2.580 7.257 ( -2.279 0.151 2.912) 3.701 7.314 ( 0.731 0.665 -0.635) 1.175 7.324 ( -0.135 1.063 -0.505) 1.184 ======================= Grid point 70 (33/44) ======================= q-point: (-0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( -4.397 11.944 13.435) 18.507 0.926 ( 5.128 12.485 14.644) 19.915 1.201 ( 6.623 9.531 -11.683) 16.468 1.229 ( -7.528 9.000 -11.388) 16.351 1.494 ( 0.717 -8.179 3.837) 9.063 1.597 ( -2.268 -2.603 -3.173) 4.689 1.603 ( 1.816 20.000 6.212) 21.021 1.657 ( -0.015 3.712 1.372) 3.958 1.756 ( 0.233 1.038 3.658) 3.810 1.798 ( 2.148 7.465 -0.909) 7.821 1.810 ( -0.737 -3.031 2.240) 3.841 1.842 ( -1.476 -1.093 -1.229) 2.210 1.866 ( 2.975 1.411 5.694) 6.577 1.918 ( -3.728 -1.715 2.938) 5.047 1.954 ( 0.674 -2.495 1.684) 3.085 2.009 ( -1.246 -1.561 0.053) 1.998 2.024 ( -0.710 -6.316 0.953) 6.427 2.091 ( 0.420 -0.447 -2.472) 2.547 2.119 ( 1.055 -9.654 -1.574) 9.838 2.186 ( 0.114 -3.278 -0.679) 3.350 2.223 ( 0.457 3.378 1.137) 3.593 2.264 ( -0.318 0.262 -0.984) 1.067 2.345 ( -0.595 -0.090 -3.763) 3.810 2.385 ( 1.326 -3.350 2.427) 4.344 2.431 ( -1.191 0.883 -4.307) 4.555 2.469 ( 1.028 -2.465 -1.667) 3.149 2.508 ( 1.618 -2.224 -6.204) 6.786 2.550 ( -1.932 -8.552 -10.996) 14.063 2.730 ( -0.092 -4.091 1.883) 4.505 2.779 ( -0.006 -5.130 -4.287) 6.686 2.810 ( -0.498 -2.558 3.563) 4.414 2.928 ( -0.038 -7.897 -5.665) 9.719 3.116 ( 0.379 12.533 5.604) 13.734 3.171 ( -0.274 2.128 -0.815) 2.295 3.237 ( 0.791 -1.501 3.717) 4.085 3.316 ( -0.234 3.194 5.861) 6.679 3.384 ( 1.292 -1.046 -1.957) 2.568 3.391 ( 2.257 -0.523 5.770) 6.218 3.398 ( -3.804 -2.034 -2.708) 5.093 3.528 ( 0.117 0.310 -4.445) 4.458 3.637 ( 0.698 -0.578 0.030) 0.907 3.661 ( -0.454 -2.004 -1.866) 2.776 3.719 ( 0.213 -2.208 2.226) 3.143 3.738 ( -0.806 7.644 -0.264) 7.691 3.865 ( 0.293 2.362 4.099) 4.740 3.899 ( -0.017 -4.924 1.256) 5.082 3.936 ( 0.134 -0.958 2.186) 2.390 4.045 ( 0.015 -1.832 -7.762) 7.975 4.195 ( 0.621 5.467 7.702) 9.466 4.228 ( -0.152 -1.911 -0.593) 2.007 4.254 ( -0.178 0.519 -1.475) 1.574 4.270 ( -1.061 -4.913 6.674) 8.356 4.321 ( -1.210 0.886 3.087) 3.432 4.340 ( 2.196 0.864 -1.612) 2.858 4.350 ( -0.958 -5.797 0.578) 5.904 4.449 ( -1.622 -0.539 -1.760) 2.453 4.469 ( 1.840 5.975 -2.523) 6.741 4.497 ( 0.312 -1.288 -7.691) 7.804 4.542 ( 0.065 -3.508 5.809) 6.787 4.635 ( -5.616 -0.593 -1.092) 5.752 4.640 ( 5.655 -1.419 -0.590) 5.860 4.697 ( -0.543 -2.871 -4.481) 5.349 4.805 ( -0.844 2.830 -0.019) 2.953 4.820 ( 1.432 4.429 -1.788) 4.986 4.971 ( 1.984 1.976 6.686) 7.249 4.973 ( -1.752 3.532 3.100) 5.015 5.103 ( -1.129 -0.833 0.019) 1.404 5.136 ( 1.794 0.900 11.365) 11.540 5.174 ( 1.040 -2.871 1.513) 3.408 5.191 ( -0.984 -4.268 -0.626) 4.424 5.275 ( -0.141 -1.069 -7.248) 7.328 5.368 ( -0.539 3.312 -4.359) 5.501 5.417 ( -0.448 7.563 0.821) 7.620 5.477 ( -0.093 2.659 0.269) 2.674 5.503 ( -0.016 8.877 -1.711) 9.041 5.530 ( 0.637 -0.648 -5.041) 5.123 5.542 ( -0.057 4.524 -1.035) 4.641 5.579 ( -0.246 0.806 -7.325) 7.373 5.673 ( 0.300 -3.222 4.892) 5.865 5.691 ( -0.751 -4.163 4.245) 5.993 5.864 ( -0.087 -3.407 3.922) 5.196 5.880 ( 0.457 0.141 1.450) 1.526 5.935 ( -1.356 -3.143 2.713) 4.368 5.937 ( 1.135 -2.621 3.836) 4.782 6.002 ( -0.259 -1.182 3.470) 3.675 6.040 ( 0.541 3.121 -1.894) 3.691 6.082 ( -0.782 2.071 -0.244) 2.227 6.119 ( 1.025 -0.317 -1.644) 1.964 6.131 ( -0.726 -2.212 0.223) 2.339 6.135 ( 0.108 -0.978 0.472) 1.091 6.215 ( -0.354 3.842 -0.749) 3.931 6.263 ( 0.082 4.083 -4.292) 5.924 6.372 ( 0.774 4.992 -2.386) 5.587 6.401 ( -0.529 -0.400 -2.609) 2.692 6.524 ( 0.053 -1.095 1.312) 1.710 6.615 ( 0.042 -1.907 -7.010) 7.265 6.946 ( 0.075 -0.608 4.305) 4.348 7.032 ( -0.061 -1.386 -3.920) 4.158 7.239 ( -1.296 -0.869 2.438) 2.895 7.248 ( 1.395 -0.548 2.830) 3.202 7.304 ( -0.098 1.196 -0.916) 1.509 7.311 ( 0.181 0.486 -1.288) 1.389 ======================= Grid point 71 (34/44) ======================= q-point: (-0.14 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 0.169 10.904 14.220) 17.920 0.986 ( -2.701 9.166 -13.620) 16.638 1.014 ( 8.477 15.126 10.944) 20.504 1.119 ( 4.637 13.459 -11.040) 18.015 1.467 ( 5.888 11.018 12.618) 17.756 1.555 ( -2.665 -4.819 0.781) 5.562 1.620 ( 1.838 5.539 4.034) 7.094 1.628 ( 1.415 2.349 -3.160) 4.184 1.719 ( 2.808 7.685 -6.860) 10.677 1.762 ( 6.806 5.872 -3.351) 9.593 1.800 ( -5.125 -0.513 4.531) 6.860 1.837 ( -2.767 -3.195 -1.076) 4.361 1.883 ( 0.090 -3.856 0.633) 3.908 1.957 ( -4.098 -0.619 0.825) 4.226 1.973 ( 0.850 -0.718 3.998) 4.150 2.022 ( -0.685 -2.963 -1.579) 3.426 2.075 ( -0.418 0.086 0.034) 0.428 2.087 ( 2.462 -1.755 -1.394) 3.329 2.171 ( 3.308 1.982 -7.023) 8.012 2.195 ( 0.074 -3.550 3.128) 4.732 2.254 ( 3.384 -3.019 -0.815) 4.608 2.283 ( 0.547 1.797 -5.266) 5.591 2.339 ( -4.871 -5.664 5.241) 9.126 2.412 ( -1.142 -6.564 -1.685) 6.873 2.451 ( 4.570 -3.649 6.451) 8.707 2.500 ( -0.516 -1.986 -2.096) 2.933 2.592 ( 7.066 -4.048 -7.314) 10.946 2.643 ( 4.283 -8.716 -2.291) 9.978 2.681 ( -5.792 0.018 -0.249) 5.798 2.807 ( 0.194 -2.449 -0.211) 2.465 2.923 ( 6.652 -1.599 6.160) 9.206 3.014 ( 4.522 -2.766 -4.342) 6.852 3.050 ( -1.309 3.625 -0.541) 3.891 3.088 ( -1.121 5.115 2.326) 5.730 3.227 ( -0.413 2.958 -2.935) 4.187 3.313 ( -1.965 -3.604 4.273) 5.925 3.349 ( -2.852 -0.424 0.491) 2.925 3.416 ( 5.784 3.911 0.258) 6.987 3.490 ( 2.273 4.606 -1.869) 5.465 3.550 ( 2.414 -3.232 0.496) 4.064 3.623 ( 1.014 2.357 1.614) 3.031 3.657 ( -1.901 -0.672 -3.988) 4.469 3.703 ( 0.190 -2.809 3.530) 4.515 3.762 ( -1.042 -7.103 -1.160) 7.272 3.876 ( -2.108 0.247 1.626) 2.673 3.926 ( -0.652 -2.654 0.572) 2.792 3.976 ( 1.869 -2.423 1.410) 3.369 4.035 ( 1.589 -0.503 -3.463) 3.843 4.063 ( -8.326 5.399 1.934) 10.110 4.197 ( -2.767 2.846 1.213) 4.150 4.227 ( -1.922 1.891 1.220) 2.959 4.252 ( -4.869 -0.562 -0.825) 4.971 4.310 ( -2.699 -1.703 1.963) 3.747 4.353 ( -2.017 2.696 2.667) 4.296 4.395 ( -1.377 -0.662 -1.163) 1.921 4.407 ( -1.568 2.007 -0.047) 2.547 4.445 ( 2.334 -0.471 0.021) 2.381 4.492 ( -4.448 -2.755 -3.986) 6.577 4.503 ( -4.324 -2.526 -4.482) 6.721 4.589 ( -2.357 -1.708 0.797) 3.018 4.679 ( -5.209 2.509 0.939) 5.858 4.695 ( -4.054 -0.014 0.615) 4.100 4.746 ( 1.371 -7.457 -1.846) 7.804 4.842 ( 2.822 -0.014 1.530) 3.210 5.008 ( 1.827 0.910 5.851) 6.197 5.046 ( 2.278 0.704 1.689) 2.922 5.105 ( 4.391 0.995 -0.747) 4.564 5.133 ( -4.608 2.057 1.180) 5.182 5.177 ( 0.869 1.400 -5.103) 5.362 5.223 ( -3.602 -2.213 3.809) 5.690 5.281 ( 2.688 2.452 2.609) 4.478 5.326 ( 0.653 0.068 -1.881) 1.992 5.353 ( 1.502 3.901 -0.740) 4.246 5.404 ( -2.323 7.078 -0.668) 7.480 5.427 ( 1.585 6.484 -4.074) 7.820 5.465 ( 1.185 -2.780 1.244) 3.268 5.545 ( 4.616 2.376 -3.676) 6.361 5.620 ( 5.627 2.416 -2.916) 6.782 5.760 ( 2.744 -2.502 4.743) 6.024 5.771 ( 3.032 -2.425 3.537) 5.252 5.858 ( -3.091 1.886 -0.424) 3.646 5.878 ( -1.915 -1.566 -1.226) 2.761 5.929 ( -2.751 -2.212 0.760) 3.611 5.966 ( -3.594 0.563 0.179) 3.643 5.974 ( -2.524 -0.551 2.425) 3.543 6.026 ( -2.095 0.523 1.231) 2.485 6.057 ( -4.420 1.686 -1.859) 5.083 6.062 ( 0.974 0.302 0.722) 1.250 6.120 ( -2.265 -2.066 0.367) 3.088 6.142 ( -1.355 1.653 -0.533) 2.203 6.186 ( 0.607 0.950 -0.236) 1.152 6.218 ( 0.642 2.650 -1.561) 3.142 6.277 ( 1.696 0.871 -0.293) 1.929 6.492 ( 7.689 6.034 -1.155) 9.842 6.523 ( -0.199 -4.001 -0.517) 4.039 6.654 ( 3.323 -0.626 -2.859) 4.428 6.973 ( -1.497 -3.983 2.024) 4.712 7.064 ( 4.214 -1.160 -1.619) 4.660 7.248 ( -0.905 -3.141 1.702) 3.685 7.277 ( 0.601 0.161 1.088) 1.253 7.289 ( 0.306 1.075 -0.493) 1.221 7.310 ( 0.108 -0.815 -0.631) 1.036 ======================= Grid point 75 (35/44) ======================= q-point: ( 0.43 -0.57 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( -0.186 0.000 3.729) 3.734 1.168 ( 0.645 -0.000 2.098) 2.195 1.278 ( -1.996 0.000 0.382) 2.032 1.339 ( -6.539 0.000 2.748) 7.093 1.500 ( -0.535 0.000 -6.377) 6.400 1.522 ( 0.928 -0.000 -1.363) 1.649 1.618 ( -1.712 0.000 -2.543) 3.066 1.668 ( 3.428 -0.000 3.608) 4.976 1.701 ( 9.102 -0.000 5.202) 10.483 1.752 ( 4.199 -0.000 0.433) 4.221 1.796 ( -3.337 0.000 -3.234) 4.647 1.830 ( 1.047 -0.000 -0.700) 1.260 1.900 ( 1.428 -0.000 2.305) 2.711 1.910 ( 2.289 -0.000 2.142) 3.135 1.931 ( -8.585 0.000 4.233) 9.572 1.959 ( 0.290 -0.000 0.785) 0.836 2.009 ( -3.149 0.000 2.075) 3.771 2.052 ( -6.415 0.000 11.260) 12.959 2.099 ( -7.548 0.000 -4.904) 9.001 2.162 ( -1.548 0.000 -3.686) 3.998 2.301 ( 2.969 -0.000 -0.679) 3.046 2.311 ( 2.094 -0.000 -0.697) 2.207 2.368 ( 0.064 -0.000 -3.783) 3.784 2.373 ( 3.651 -0.000 -0.336) 3.666 2.408 ( -2.746 0.000 0.124) 2.748 2.450 ( 1.886 -0.000 1.370) 2.331 2.459 ( -3.926 0.000 -1.542) 4.219 2.548 ( -2.713 0.000 -0.421) 2.745 2.626 ( -1.729 0.000 -6.014) 6.257 2.669 ( -5.736 0.000 -8.907) 10.594 2.811 ( -3.531 0.000 -3.058) 4.671 2.816 ( -3.182 0.000 -4.299) 5.348 3.083 ( 4.365 -0.000 -1.029) 4.484 3.215 ( 2.857 -0.000 7.339) 7.876 3.311 ( -0.687 0.000 -1.265) 1.439 3.319 ( 1.457 -0.000 0.671) 1.604 3.408 ( -1.317 0.000 -1.602) 2.074 3.469 ( -1.133 0.000 -3.048) 3.251 3.511 ( 2.098 -0.000 3.236) 3.857 3.606 ( -5.838 0.000 4.199) 7.191 3.609 ( -8.109 0.000 1.858) 8.319 3.652 ( -5.392 0.000 2.779) 6.066 3.735 ( 2.951 -0.000 3.631) 4.679 3.787 ( 0.576 -0.000 3.540) 3.586 3.868 ( 1.872 -0.000 -7.236) 7.475 3.929 ( 1.941 -0.000 -2.378) 3.069 3.956 ( 1.125 -0.000 0.691) 1.320 3.996 ( 5.044 -0.000 7.373) 8.933 4.036 ( 5.088 -0.000 0.338) 5.100 4.104 ( -2.183 0.000 -1.624) 2.721 4.127 ( 1.614 -0.000 0.023) 1.614 4.169 ( 3.207 -0.000 4.197) 5.282 4.269 ( 0.770 -0.000 -2.645) 2.755 4.270 ( 1.630 -0.000 1.283) 2.074 4.355 ( 2.429 -0.000 4.256) 4.901 4.362 ( 2.036 -0.000 3.334) 3.906 4.523 ( 1.217 -0.000 -4.464) 4.627 4.553 ( -1.788 0.000 -3.985) 4.368 4.574 ( 5.266 -0.000 -5.926) 7.928 4.644 ( 4.001 -0.000 -4.090) 5.721 4.721 ( -1.346 0.000 0.015) 1.346 4.764 ( -1.348 0.000 -0.792) 1.564 4.863 ( 0.898 -0.000 3.905) 4.007 4.878 ( 8.401 -0.000 3.693) 9.177 4.918 ( -3.956 0.000 2.837) 4.868 4.950 ( 3.879 -0.000 -0.706) 3.942 5.075 ( -0.793 0.000 1.364) 1.578 5.111 ( -4.594 0.000 3.749) 5.930 5.167 ( -3.179 0.000 0.226) 3.187 5.261 ( -8.430 0.000 1.132) 8.505 5.376 ( 1.524 -0.000 -7.081) 7.244 5.402 ( 0.273 -0.000 -1.777) 1.798 5.455 ( 2.539 -0.000 -2.334) 3.449 5.516 ( 0.549 -0.000 -2.099) 2.169 5.522 ( 3.640 -0.000 1.399) 3.899 5.593 ( 0.778 -0.000 -3.915) 3.992 5.611 ( -1.097 0.000 3.917) 4.068 5.680 ( -4.147 0.000 -1.404) 4.378 5.704 ( -0.289 0.000 0.738) 0.792 5.724 ( -0.259 0.000 1.578) 1.599 5.742 ( -1.697 0.000 -0.537) 1.780 5.786 ( -1.000 0.000 3.756) 3.887 5.823 ( 3.762 -0.000 4.570) 5.919 5.860 ( 0.910 -0.000 -2.467) 2.629 5.934 ( -2.059 0.000 10.706) 10.902 5.952 ( -1.308 0.000 -0.264) 1.334 6.095 ( 3.553 -0.000 -2.365) 4.268 6.109 ( 2.263 -0.000 -1.358) 2.639 6.115 ( 2.123 -0.000 -0.584) 2.202 6.142 ( -1.211 0.000 0.975) 1.555 6.279 ( 6.939 -0.000 -0.176) 6.942 6.284 ( 1.906 -0.000 0.750) 2.049 6.334 ( 1.700 -0.000 -4.174) 4.507 6.391 ( 6.370 -0.000 -1.562) 6.559 6.634 ( -8.084 0.000 -6.699) 10.499 6.745 ( -11.102 0.000 -4.238) 11.883 6.925 ( 3.727 -0.000 0.187) 3.731 7.047 ( -3.822 0.000 1.734) 4.197 7.194 ( 1.663 -0.000 1.157) 2.026 7.260 ( -2.349 0.000 3.283) 4.037 7.323 ( 0.600 -0.000 -0.860) 1.049 7.336 ( 0.136 -0.000 -0.359) 0.384 ======================= Grid point 77 (36/44) ======================= q-point: (-0.43 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 0.247 10.286 9.272) 13.850 1.178 ( 0.949 11.044 8.915) 14.225 1.296 ( 1.138 -6.293 2.096) 6.730 1.332 ( 1.711 -1.139 -3.203) 3.806 1.389 ( -3.129 4.938 -7.413) 9.440 1.499 ( -0.626 -4.850 -7.679) 9.104 1.678 ( -0.448 1.284 2.091) 2.495 1.719 ( 4.451 -2.636 3.598) 6.301 1.741 ( -5.541 -1.684 3.112) 6.575 1.787 ( 1.821 -2.754 -2.276) 4.011 1.834 ( 0.301 2.403 2.268) 3.318 1.859 ( -2.174 -0.909 3.910) 4.565 1.881 ( 1.618 -2.822 4.038) 5.185 1.917 ( 0.367 0.159 2.779) 2.808 1.932 ( -0.452 -5.570 -1.221) 5.720 1.953 ( 1.288 -1.673 -0.792) 2.254 2.000 ( -1.188 4.939 6.822) 8.506 2.021 ( 0.774 -0.051 1.945) 2.094 2.092 ( -0.567 -3.365 -3.043) 4.572 2.126 ( 0.606 2.567 4.262) 5.012 2.264 ( 0.531 3.556 -3.629) 5.109 2.325 ( -0.441 2.730 -4.801) 5.541 2.336 ( 2.096 2.279 1.534) 3.456 2.346 ( -2.469 0.940 0.082) 2.643 2.438 ( -4.348 0.801 -5.323) 6.920 2.439 ( 4.835 -1.730 -7.339) 8.957 2.461 ( -1.000 -3.051 -0.141) 3.214 2.519 ( -0.114 -2.491 -4.084) 4.785 2.574 ( -0.137 -4.418 -0.421) 4.440 2.633 ( -0.133 -6.265 -6.148) 8.779 2.772 ( -0.107 -0.914 -2.067) 2.263 2.795 ( 0.078 -3.892 -3.336) 5.127 3.178 ( -0.888 -0.237 2.097) 2.290 3.208 ( 1.300 -2.117 1.116) 2.723 3.297 ( -0.132 2.052 0.745) 2.187 3.355 ( 0.198 -3.141 -1.590) 3.526 3.410 ( 7.187 4.354 1.094) 8.475 3.413 ( -7.220 4.801 0.472) 8.684 3.449 ( 0.198 10.510 6.193) 12.201 3.534 ( 0.032 -1.438 0.812) 1.652 3.597 ( -0.539 -2.907 0.678) 3.033 3.689 ( 0.266 -1.707 -3.598) 3.991 3.763 ( -0.119 3.297 4.067) 5.237 3.773 ( 0.066 1.188 3.012) 3.239 3.832 ( -0.019 -0.518 -0.552) 0.757 3.946 ( -0.006 -7.054 -9.339) 11.704 3.967 ( -1.506 5.920 4.310) 7.476 3.998 ( 1.743 5.948 1.966) 6.503 4.130 ( -0.699 -6.795 3.644) 7.742 4.137 ( 0.630 -5.981 2.638) 6.567 4.180 ( -1.466 -2.290 -0.623) 2.790 4.220 ( 1.574 -4.924 1.332) 5.338 4.277 ( -0.232 1.887 4.951) 5.304 4.316 ( 0.614 -1.587 1.097) 2.024 4.384 ( -0.143 1.205 2.028) 2.364 4.405 ( -0.634 -1.616 2.918) 3.396 4.483 ( 0.127 0.501 -2.995) 3.039 4.517 ( -0.322 -1.125 -7.426) 7.517 4.605 ( 1.343 1.921 -5.263) 5.761 4.613 ( -1.173 0.422 -5.776) 5.909 4.690 ( -0.111 6.155 2.296) 6.570 4.721 ( -0.244 2.125 -0.120) 2.142 4.858 ( 0.348 3.119 2.030) 3.738 4.907 ( -0.098 2.329 -0.770) 2.455 5.006 ( 1.251 0.426 4.959) 5.132 5.018 ( -1.243 -1.115 3.653) 4.017 5.062 ( -0.377 -2.596 2.057) 3.334 5.088 ( 1.370 -1.692 -1.407) 2.592 5.126 ( 0.379 0.413 3.023) 3.075 5.192 ( -0.029 -3.284 -1.855) 3.772 5.294 ( -0.091 7.796 0.793) 7.836 5.421 ( -0.353 -0.364 -7.710) 7.727 5.492 ( -0.038 1.664 -1.718) 2.392 5.502 ( 0.050 -0.295 0.385) 0.488 5.573 ( -0.314 3.474 -2.429) 4.251 5.580 ( 0.043 -2.511 -3.049) 3.950 5.597 ( 0.772 -2.452 1.167) 2.823 5.607 ( -1.005 -0.073 -1.873) 2.127 5.662 ( 0.127 5.113 2.621) 5.747 5.675 ( -0.083 5.887 0.303) 5.896 5.791 ( -0.127 -3.234 3.652) 4.880 5.824 ( 0.527 -5.185 1.954) 5.566 5.859 ( -0.056 -1.497 3.214) 3.546 5.919 ( -0.277 -1.036 -2.635) 2.844 5.970 ( 1.210 -5.873 6.732) 9.016 5.973 ( -1.194 -1.817 7.004) 7.334 6.108 ( -0.638 0.542 -2.245) 2.396 6.110 ( 0.397 0.489 -2.097) 2.190 6.124 ( 0.036 0.607 -0.196) 0.639 6.131 ( 0.080 -0.002 -0.200) 0.216 6.290 ( -0.308 2.715 0.318) 2.751 6.313 ( -0.234 0.579 -0.683) 0.926 6.407 ( 1.391 1.558 -0.717) 2.208 6.436 ( -1.154 0.047 -3.914) 4.081 6.525 ( 0.430 2.117 -2.863) 3.587 6.578 ( -0.393 -2.174 -7.060) 7.398 6.966 ( -0.106 1.887 1.911) 2.688 7.004 ( 0.027 -1.548 -1.740) 2.329 7.237 ( -2.136 0.244 2.857) 3.576 7.244 ( 2.185 -0.014 3.078) 3.775 7.323 ( 0.442 0.632 -1.302) 1.514 7.328 ( -0.192 0.541 -1.144) 1.279 ======================= Grid point 78 (37/44) ======================= q-point: (-0.29 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( -0.753 11.720 8.523) 14.511 1.160 ( -3.459 8.000 -9.593) 12.962 1.259 ( 10.773 9.260 9.426) 17.048 1.332 ( -2.000 3.738 -3.946) 5.791 1.389 ( 3.544 -4.844 -3.342) 6.870 1.543 ( 0.853 -3.643 -1.251) 3.945 1.662 ( -4.418 -4.152 2.084) 6.411 1.687 ( -2.450 3.401 2.015) 4.651 1.739 ( -2.836 -2.420 -3.798) 5.322 1.784 ( -3.742 -0.288 2.219) 4.360 1.811 ( -1.197 -0.264 -0.314) 1.266 1.880 ( -4.626 -0.964 2.085) 5.165 1.915 ( -1.648 -2.675 3.209) 4.491 1.935 ( 1.320 1.872 -1.041) 2.516 1.973 ( 2.186 -1.647 3.545) 4.479 2.018 ( 10.597 6.031 2.890) 12.531 2.028 ( 1.102 1.638 1.494) 2.476 2.075 ( -1.812 -5.673 -0.220) 5.959 2.090 ( 3.930 0.732 0.702) 4.059 2.147 ( 3.788 -0.986 1.402) 4.158 2.244 ( -0.202 -1.128 -8.446) 8.523 2.302 ( -1.497 1.771 -1.455) 2.737 2.319 ( 2.501 0.433 4.038) 4.769 2.332 ( 0.222 2.381 -1.861) 3.030 2.373 ( 1.970 -5.338 2.762) 6.325 2.478 ( -0.459 -0.396 -2.660) 2.728 2.519 ( 8.322 -1.076 -11.237) 14.024 2.561 ( 7.419 -1.248 0.364) 7.532 2.639 ( -2.707 -6.656 1.324) 7.306 2.660 ( -3.173 -6.618 -2.605) 7.787 2.832 ( 4.861 -5.066 2.965) 7.622 2.892 ( 7.202 -7.286 -3.285) 10.759 3.085 ( -6.808 -1.051 -0.539) 6.910 3.240 ( -6.458 4.769 1.289) 8.131 3.264 ( 0.616 5.124 -0.854) 5.231 3.323 ( 2.174 1.646 2.684) 3.826 3.390 ( 0.228 0.932 2.948) 3.100 3.455 ( 7.453 -2.844 0.111) 7.978 3.461 ( 2.393 4.014 2.262) 5.192 3.519 ( -1.297 1.756 -3.669) 4.270 3.651 ( 6.699 -0.972 1.516) 6.937 3.673 ( 2.819 3.128 -3.491) 5.470 3.722 ( -3.761 3.341 4.495) 6.746 3.767 ( -3.253 4.060 -2.258) 5.671 3.845 ( -1.388 -4.952 4.566) 6.877 3.923 ( 0.672 1.592 1.003) 1.998 3.978 ( -0.650 -3.675 -3.509) 5.123 4.000 ( 4.719 4.798 0.699) 6.766 4.121 ( -11.063 -2.465 3.083) 11.746 4.175 ( -2.270 -5.333 -0.492) 5.817 4.181 ( -5.284 -2.697 1.192) 6.051 4.214 ( -0.693 -5.064 -0.826) 5.177 4.277 ( -4.388 0.436 1.263) 4.587 4.345 ( -8.267 -0.722 0.840) 8.341 4.354 ( 1.090 -2.654 -0.100) 2.871 4.375 ( 1.488 1.151 -0.259) 1.899 4.472 ( -4.978 -0.612 -1.229) 5.164 4.513 ( -3.349 0.495 -4.542) 5.665 4.552 ( 4.803 1.887 -0.396) 5.175 4.586 ( -0.232 2.041 5.053) 5.454 4.665 ( -1.237 0.645 -3.942) 4.182 4.696 ( 2.024 3.377 -1.711) 4.293 4.794 ( -4.872 5.903 -1.364) 7.774 4.856 ( 0.548 1.806 0.307) 1.912 4.997 ( 1.976 -2.137 2.587) 3.894 5.031 ( -0.128 -3.150 2.645) 4.115 5.100 ( -1.562 -2.448 2.808) 4.039 5.165 ( -2.311 2.294 -1.060) 3.425 5.189 ( 5.907 1.694 0.761) 6.192 5.212 ( 0.736 2.111 2.451) 3.317 5.292 ( 7.747 -0.424 1.342) 7.874 5.350 ( -0.395 0.991 -6.299) 6.389 5.427 ( -2.498 1.538 -0.908) 3.071 5.457 ( -5.045 3.366 -2.419) 6.529 5.539 ( 0.229 3.617 1.381) 3.878 5.568 ( 2.816 1.100 -0.952) 3.169 5.586 ( 1.779 6.581 -2.650) 7.314 5.662 ( 4.364 0.880 -0.667) 4.501 5.678 ( 1.720 -3.299 2.470) 4.466 5.700 ( 5.630 -2.383 1.834) 6.383 5.823 ( -2.704 -4.049 4.046) 6.331 5.849 ( -3.676 -3.353 1.097) 5.096 5.885 ( -1.675 -0.137 -1.098) 2.008 5.929 ( -1.765 -4.481 -0.170) 4.819 5.985 ( -1.727 -1.666 4.313) 4.936 6.044 ( -0.009 1.625 1.511) 2.219 6.054 ( -6.213 -0.460 -3.204) 7.005 6.079 ( -1.888 -0.035 -0.182) 1.897 6.109 ( -1.944 0.420 2.534) 3.221 6.143 ( -0.458 0.816 -0.551) 1.086 6.235 ( 0.382 1.860 -1.316) 2.310 6.266 ( -0.809 1.036 -4.030) 4.239 6.286 ( -4.154 1.173 0.753) 4.382 6.427 ( -5.256 -3.881 -1.420) 6.686 6.566 ( 9.913 1.208 -1.798) 10.147 6.681 ( 8.277 2.550 -2.571) 9.034 6.930 ( -2.543 -0.459 1.085) 2.803 7.052 ( 4.660 -0.106 -0.675) 4.710 7.208 ( -2.808 -0.666 1.453) 3.231 7.287 ( 1.679 0.489 1.916) 2.594 7.310 ( -0.049 0.839 -0.683) 1.083 7.318 ( 0.587 1.026 -1.035) 1.571 ======================= Grid point 79 (38/44) ======================= q-point: (-0.14 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 6.744 8.204 3.563) 11.202 1.033 ( 5.212 9.436 -4.541) 11.697 1.205 ( -5.099 4.438 -0.272) 6.766 1.314 ( 5.572 11.766 0.785) 13.043 1.509 ( 6.430 -0.155 0.142) 6.433 1.563 ( -2.312 -0.478 1.655) 2.883 1.589 ( -2.053 -2.139 -0.161) 2.969 1.673 ( -7.452 -0.993 0.237) 7.521 1.700 ( -4.286 -3.642 -1.237) 5.759 1.719 ( -0.803 -3.297 -0.768) 3.479 1.782 ( -0.912 4.413 0.422) 4.525 1.864 ( -3.688 -7.356 1.915) 8.449 1.939 ( 2.730 1.186 -2.482) 3.876 1.955 ( 0.598 1.973 1.367) 2.474 1.972 ( 4.015 1.908 -0.706) 4.501 2.010 ( -1.800 2.776 3.151) 4.569 2.122 ( 4.268 -3.407 -0.734) 5.510 2.128 ( 8.480 2.774 0.774) 8.956 2.189 ( 3.264 -4.434 1.151) 5.625 2.198 ( 0.997 1.029 1.381) 1.990 2.258 ( -0.402 1.133 0.721) 1.402 2.264 ( 1.973 0.372 -4.482) 4.911 2.307 ( 0.524 -0.268 2.309) 2.383 2.358 ( 3.759 -1.502 -3.785) 5.542 2.436 ( -3.972 -0.342 -1.255) 4.180 2.580 ( -4.658 -0.600 0.125) 4.698 2.603 ( 7.693 -8.238 7.490) 13.534 2.611 ( 5.500 -2.306 -4.483) 7.461 2.681 ( 6.860 -0.467 -3.086) 7.536 2.741 ( 3.014 -6.824 0.370) 7.470 2.976 ( -0.555 -1.946 4.729) 5.144 3.004 ( -0.633 -2.217 -3.662) 4.328 3.086 ( 10.338 -3.013 -0.883) 10.804 3.116 ( -7.242 -4.891 -0.636) 8.762 3.236 ( 3.459 7.221 0.688) 8.036 3.335 ( 2.864 3.885 -2.114) 5.269 3.347 ( -0.549 6.047 2.100) 6.425 3.453 ( -0.062 -5.569 -0.028) 5.569 3.492 ( -7.241 -2.400 0.195) 7.631 3.584 ( 5.432 6.267 1.209) 8.381 3.601 ( -6.839 3.430 0.806) 7.693 3.685 ( 0.368 0.937 -0.504) 1.126 3.696 ( 1.843 -0.107 -0.293) 1.869 3.749 ( 2.831 -0.243 -0.383) 2.867 3.857 ( 0.330 -0.841 0.412) 0.993 3.933 ( 1.069 1.206 0.186) 1.623 3.978 ( -2.567 -0.517 1.039) 2.817 4.011 ( -1.120 -2.879 -1.257) 3.336 4.063 ( 4.951 1.817 0.238) 5.279 4.111 ( -8.421 -3.526 -0.232) 9.132 4.154 ( -6.960 -0.466 -0.350) 6.984 4.214 ( -0.992 2.651 -0.494) 2.873 4.251 ( -1.534 -2.009 0.496) 2.576 4.265 ( -3.274 -8.661 -0.467) 9.271 4.363 ( -2.201 1.355 4.058) 4.811 4.380 ( -2.307 1.120 -3.730) 4.527 4.385 ( -5.544 -1.627 -0.039) 5.778 4.415 ( -4.598 2.251 -1.128) 5.242 4.528 ( -0.162 0.034 0.881) 0.897 4.596 ( 1.237 4.404 -0.049) 4.575 4.639 ( -4.567 3.706 0.193) 5.885 4.688 ( 1.323 1.151 -0.520) 1.830 4.708 ( 3.545 -1.654 -0.599) 3.958 4.870 ( -1.007 -0.041 0.677) 1.214 5.002 ( -4.407 2.111 0.463) 4.908 5.036 ( -3.228 4.424 -0.710) 5.522 5.108 ( -2.258 -4.475 2.292) 5.511 5.146 ( 2.349 -2.131 -1.081) 3.351 5.192 ( -0.576 0.546 -1.409) 1.618 5.221 ( 2.622 -0.000 -0.035) 2.622 5.307 ( -5.393 3.051 -0.255) 6.201 5.353 ( 2.057 3.865 0.573) 4.415 5.413 ( 6.808 3.005 0.257) 7.446 5.428 ( 1.008 -2.467 -0.656) 2.744 5.526 ( 4.231 5.309 3.119) 7.470 5.540 ( 5.013 5.551 -2.963) 8.045 5.637 ( 6.537 0.352 -0.331) 6.555 5.709 ( 3.070 0.923 0.049) 3.207 5.765 ( -3.880 -2.161 1.497) 4.687 5.776 ( 0.882 -6.503 1.053) 6.646 5.805 ( -3.804 -0.396 0.416) 3.847 5.834 ( -7.763 2.419 1.423) 8.255 5.840 ( -4.917 -0.130 -2.390) 5.469 5.869 ( -0.193 -3.152 0.601) 3.214 5.915 ( -2.051 -2.013 -0.845) 2.996 6.019 ( -2.129 1.544 0.029) 2.631 6.032 ( -1.480 -0.275 0.344) 1.544 6.067 ( 0.159 -0.542 0.797) 0.976 6.083 ( -0.193 0.082 -0.265) 0.338 6.162 ( 1.387 -0.158 0.500) 1.483 6.189 ( -1.930 2.546 0.169) 3.199 6.218 ( -1.345 -0.232 -0.095) 1.369 6.327 ( 4.455 -2.048 -0.923) 4.989 6.451 ( 0.569 -7.932 -0.305) 7.959 6.658 ( 4.458 0.352 -0.625) 4.515 6.684 ( 0.829 8.670 -0.315) 8.715 6.916 ( -1.634 -1.738 -0.163) 2.391 7.133 ( 5.569 -0.177 -0.098) 5.572 7.204 ( -0.207 -3.258 0.219) 3.272 7.299 ( -0.451 0.644 0.859) 1.165 7.306 ( 1.022 0.451 0.120) 1.124 7.310 ( 0.416 1.328 -0.851) 1.631 ======================= Grid point 84 (39/44) ======================= q-point: (-0.43 0.57 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -3.433 0.000 3.874) 5.176 1.212 ( -3.962 0.000 1.111) 4.115 1.274 ( -1.692 0.000 -1.214) 2.083 1.359 ( 4.451 -0.000 -2.816) 5.267 1.412 ( 5.277 -0.000 0.040) 5.277 1.508 ( 8.424 -0.000 -0.247) 8.428 1.595 ( -6.387 0.000 0.181) 6.389 1.695 ( -3.293 0.000 -1.863) 3.784 1.725 ( -2.888 0.000 3.421) 4.477 1.789 ( -2.076 0.000 3.633) 4.184 1.791 ( 0.313 -0.000 0.055) 0.318 1.819 ( -5.334 0.000 -2.609) 5.938 1.897 ( -7.652 0.000 -0.316) 7.658 1.928 ( 1.449 -0.000 -0.325) 1.485 1.958 ( 0.288 -0.000 2.949) 2.963 1.997 ( 7.215 -0.000 3.694) 8.106 2.019 ( 1.103 -0.000 3.051) 3.245 2.068 ( 9.926 -0.000 -3.959) 10.687 2.118 ( -0.254 0.000 -5.468) 5.474 2.178 ( 6.944 -0.000 12.651) 14.432 2.273 ( -2.017 0.000 -3.463) 4.008 2.282 ( 1.122 -0.000 -3.139) 3.333 2.367 ( 1.030 -0.000 0.953) 1.403 2.375 ( -4.743 0.000 1.136) 4.877 2.407 ( 2.008 -0.000 0.638) 2.107 2.426 ( 2.538 -0.000 -2.218) 3.371 2.464 ( -1.212 0.000 0.836) 1.473 2.501 ( 7.212 -0.000 -7.544) 10.437 2.581 ( 3.644 -0.000 -1.691) 4.017 2.594 ( 2.599 -0.000 -3.782) 4.589 2.789 ( 3.793 -0.000 -0.636) 3.846 2.795 ( 4.631 -0.000 -1.201) 4.785 3.072 ( -5.129 0.000 -0.335) 5.140 3.284 ( -3.962 0.000 4.130) 5.723 3.300 ( 0.211 -0.000 -1.150) 1.169 3.336 ( -2.730 0.000 0.552) 2.785 3.389 ( 8.291 -0.000 -2.753) 8.736 3.434 ( -3.976 0.000 -1.231) 4.163 3.542 ( -0.965 0.000 1.082) 1.450 3.625 ( 9.440 -0.000 1.673) 9.587 3.642 ( 4.174 -0.000 4.503) 6.140 3.695 ( 5.617 -0.000 5.477) 7.845 3.762 ( -3.363 0.000 1.689) 3.764 3.790 ( -1.054 0.000 -6.246) 6.334 3.820 ( -1.583 0.000 0.880) 1.811 3.870 ( 3.536 -0.000 -7.245) 8.062 3.964 ( -5.871 0.000 3.353) 6.761 4.057 ( -10.883 0.000 2.785) 11.233 4.077 ( -2.548 0.000 5.123) 5.722 4.095 ( 0.153 -0.000 -1.349) 1.357 4.119 ( 1.599 -0.000 0.141) 1.606 4.225 ( -1.290 0.000 -2.898) 3.172 4.230 ( -1.117 0.000 2.632) 2.859 4.319 ( -2.363 0.000 5.032) 5.559 4.351 ( -4.648 0.000 -1.442) 4.866 4.395 ( -4.690 0.000 2.340) 5.242 4.490 ( -0.857 0.000 -1.499) 1.727 4.506 ( 3.807 -0.000 -3.511) 5.179 4.524 ( -3.134 0.000 -5.245) 6.110 4.604 ( -0.224 0.000 -2.435) 2.445 4.716 ( -2.243 0.000 0.162) 2.249 4.754 ( 1.955 -0.000 -0.346) 1.985 4.891 ( -6.852 0.000 1.581) 7.032 4.916 ( -5.941 0.000 1.959) 6.256 4.938 ( -0.673 0.000 -0.717) 0.984 4.950 ( 5.358 -0.000 2.206) 5.794 5.097 ( -2.097 0.000 0.163) 2.104 5.145 ( 8.273 -0.000 0.593) 8.294 5.196 ( 1.423 -0.000 2.521) 2.895 5.270 ( 12.559 -0.000 0.444) 12.567 5.316 ( -3.648 0.000 -3.739) 5.224 5.379 ( -0.190 0.000 -0.909) 0.929 5.464 ( -3.917 0.000 1.438) 4.172 5.498 ( -0.512 0.000 -1.166) 1.274 5.524 ( -1.489 0.000 -4.727) 4.956 5.537 ( -2.096 0.000 0.916) 2.288 5.643 ( 1.822 -0.000 1.904) 2.635 5.663 ( 7.085 -0.000 -0.897) 7.142 5.709 ( 0.140 -0.000 0.089) 0.166 5.723 ( 1.080 -0.000 -1.534) 1.876 5.744 ( -1.805 0.000 1.472) 2.329 5.833 ( 2.002 -0.000 3.177) 3.755 5.840 ( -1.680 0.000 -1.446) 2.216 5.848 ( -3.999 0.000 0.446) 4.024 5.973 ( -1.361 0.000 5.273) 5.446 6.037 ( 1.894 -0.000 9.104) 9.299 6.049 ( -4.425 0.000 -5.123) 6.769 6.094 ( -1.649 0.000 -1.392) 2.158 6.114 ( -1.631 0.000 1.040) 1.934 6.155 ( 2.035 -0.000 0.294) 2.056 6.250 ( -8.416 0.000 -5.688) 10.157 6.282 ( -2.303 0.000 0.314) 2.325 6.306 ( -2.653 0.000 0.263) 2.666 6.382 ( -6.802 0.000 -1.815) 7.040 6.579 ( 9.077 -0.000 -2.389) 9.386 6.710 ( 11.866 -0.000 -2.904) 12.216 6.930 ( -2.754 0.000 0.333) 2.774 7.053 ( 4.305 -0.000 0.374) 4.321 7.205 ( -3.113 0.000 1.315) 3.379 7.293 ( 1.894 -0.000 2.148) 2.863 7.320 ( -0.323 0.000 -0.735) 0.803 7.331 ( 0.904 -0.000 -1.155) 1.466 ======================= Grid point 86 (40/44) ======================= q-point: (-0.29 -0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( -3.856 2.603 -0.735) 4.710 1.189 ( -4.111 -1.401 0.202) 4.348 1.221 ( 2.331 7.066 -1.034) 7.513 1.438 ( 2.974 -0.434 0.572) 3.060 1.495 ( 4.347 -1.198 0.557) 4.543 1.546 ( -0.895 3.545 0.379) 3.675 1.578 ( 0.522 -2.620 -0.284) 2.687 1.652 ( -2.442 -3.759 -1.192) 4.639 1.677 ( -7.477 -0.867 0.770) 7.566 1.702 ( -5.060 4.885 2.143) 7.352 1.733 ( -3.408 -0.930 -0.394) 3.555 1.804 ( -1.203 -3.239 -1.263) 3.679 1.885 ( 1.596 -4.902 -0.900) 5.233 1.947 ( 1.977 -0.041 -0.200) 1.988 2.000 ( 0.996 -1.168 7.088) 7.252 2.018 ( 0.304 -0.827 -7.067) 7.122 2.110 ( 3.969 2.350 4.962) 6.775 2.151 ( -2.418 0.156 1.681) 2.949 2.154 ( 4.719 0.732 -4.447) 6.525 2.218 ( 7.504 -3.191 1.183) 8.240 2.257 ( 0.217 2.998 -1.404) 3.318 2.273 ( -0.468 -2.073 -0.183) 2.133 2.371 ( 0.904 3.708 0.835) 3.906 2.376 ( 1.390 3.272 -0.385) 3.576 2.428 ( -4.168 -0.821 -0.784) 4.320 2.474 ( 7.312 -0.065 0.445) 7.326 2.562 ( 6.472 -2.977 6.357) 9.548 2.576 ( 7.284 -3.118 -2.739) 8.383 2.617 ( 3.516 -0.516 -4.366) 5.629 2.665 ( 5.782 -3.940 -0.310) 7.004 2.862 ( -0.006 -4.142 0.032) 4.142 2.883 ( 6.227 -2.678 0.198) 6.781 3.078 ( 6.211 0.920 0.453) 6.295 3.191 ( -5.254 3.018 -0.657) 6.095 3.301 ( -1.147 0.868 1.951) 2.424 3.312 ( -2.684 -1.318 -2.343) 3.798 3.355 ( 0.368 -3.482 -0.517) 3.539 3.492 ( -3.589 2.434 0.314) 4.348 3.557 ( 7.105 4.759 0.201) 8.554 3.655 ( 6.669 4.302 2.275) 8.255 3.682 ( -5.905 3.162 -0.270) 6.704 3.737 ( -0.015 2.355 0.610) 2.433 3.747 ( -4.166 3.225 -0.780) 5.326 3.762 ( 5.137 3.185 -0.998) 6.126 3.845 ( 5.335 -0.829 1.483) 5.599 3.895 ( -8.411 -4.343 4.349) 10.418 3.923 ( -3.626 -4.149 1.838) 5.808 3.928 ( 1.624 -2.650 -5.826) 6.603 4.053 ( -6.355 -1.704 -1.973) 6.869 4.074 ( -1.437 -6.767 -0.169) 6.920 4.155 ( -1.715 0.026 0.682) 1.846 4.177 ( 2.284 5.289 0.408) 5.776 4.231 ( -6.454 0.406 -0.694) 6.504 4.256 ( 0.851 1.230 0.474) 1.569 4.294 ( -6.817 -5.515 -0.219) 8.771 4.352 ( 1.479 -1.552 0.659) 2.243 4.426 ( -1.182 5.087 -0.449) 5.242 4.478 ( -3.436 2.376 -0.518) 4.209 4.543 ( -6.599 -2.965 0.171) 7.236 4.622 ( 2.239 -1.482 3.874) 4.713 4.649 ( 0.400 1.030 -4.180) 4.324 4.761 ( 1.781 4.413 -0.191) 4.763 4.778 ( -3.694 3.335 -0.151) 4.979 4.858 ( -2.449 -0.666 0.500) 2.587 4.969 ( -0.403 -2.953 0.415) 3.009 5.057 ( 0.165 -1.089 3.838) 3.993 5.085 ( 6.107 -1.327 -3.883) 7.357 5.154 ( -3.877 5.383 -0.602) 6.661 5.207 ( -0.898 1.659 -0.880) 2.082 5.303 ( -1.033 3.136 5.927) 6.784 5.313 ( 0.767 -1.579 -6.094) 6.342 5.378 ( -5.837 0.996 0.243) 5.926 5.451 ( 2.084 5.093 -0.459) 5.522 5.463 ( 9.369 2.080 -0.140) 9.599 5.537 ( -0.766 -6.707 -0.234) 6.754 5.597 ( 2.304 -6.381 1.533) 6.955 5.620 ( -1.466 -0.157 -0.325) 1.510 5.681 ( -2.128 0.712 -0.094) 2.246 5.687 ( -0.839 2.691 0.654) 2.894 5.758 ( -0.344 -1.385 -0.096) 1.431 5.788 ( -2.019 -0.079 0.112) 2.023 5.801 ( 4.738 -1.691 0.355) 5.043 5.824 ( 0.884 0.417 -0.301) 1.023 5.883 ( -0.746 -2.001 -0.078) 2.136 5.938 ( -5.711 3.824 0.411) 6.885 5.990 ( 0.228 -1.983 0.043) 1.997 6.019 ( -5.416 -0.739 0.429) 5.483 6.052 ( -1.686 -0.414 0.237) 1.752 6.131 ( 1.628 1.423 5.158) 5.593 6.147 ( 1.312 1.740 -3.962) 4.522 6.220 ( -5.154 0.025 0.633) 5.193 6.237 ( -2.494 0.731 0.302) 2.616 6.251 ( 1.942 -4.244 -1.602) 4.935 6.331 ( -2.385 -2.847 -0.478) 3.745 6.666 ( 3.386 0.705 -0.130) 3.461 6.827 ( 6.914 3.728 -0.816) 7.897 6.913 ( 0.398 0.490 -0.219) 0.668 7.117 ( 3.978 -0.828 0.501) 4.094 7.177 ( -0.471 -0.071 0.100) 0.487 7.310 ( -0.740 0.360 -0.061) 0.826 7.317 ( 0.803 0.328 0.466) 0.985 7.337 ( 0.966 0.887 -0.745) 1.509 ======================= Grid point 87 (41/44) ======================= q-point: (-0.14 -0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( -8.018 -7.399 0.980) 10.954 1.189 ( 7.837 4.516 -0.804) 9.081 1.233 ( 7.211 5.604 3.081) 9.638 1.341 ( -12.818 -0.702 -0.232) 12.840 1.461 ( -8.568 0.014 -3.338) 9.195 1.531 ( -0.933 -1.693 -8.924) 9.131 1.576 ( -3.412 -0.755 4.135) 5.414 1.625 ( 5.275 1.248 0.272) 5.427 1.666 ( -0.960 3.136 4.685) 5.719 1.731 ( -1.351 -3.706 3.730) 5.429 1.746 ( 8.648 -3.250 1.047) 9.298 1.829 ( 2.331 -1.978 0.555) 3.106 1.879 ( -7.490 0.254 0.174) 7.496 1.953 ( -3.587 0.642 -0.760) 3.722 1.995 ( -0.178 -2.126 -1.593) 2.662 2.032 ( -2.475 -0.944 2.847) 3.889 2.118 ( 4.293 -2.807 0.423) 5.147 2.205 ( 4.082 -2.918 -4.694) 6.871 2.220 ( 3.455 -0.661 -4.036) 5.354 2.265 ( 3.788 2.217 2.286) 4.948 2.292 ( -1.510 -0.446 4.609) 4.871 2.306 ( -2.328 4.815 -0.414) 5.364 2.352 ( 5.234 -1.206 -0.989) 5.462 2.372 ( -2.725 0.200 1.455) 3.095 2.399 ( 4.546 -0.880 0.911) 4.719 2.528 ( -1.017 1.355 -2.649) 3.145 2.566 ( 3.341 -0.205 0.650) 3.409 2.676 ( 2.072 -3.526 -2.198) 4.643 2.784 ( 3.487 0.094 -0.347) 3.505 2.810 ( 7.967 -2.607 2.815) 8.843 2.886 ( -2.474 -6.601 1.107) 7.135 2.983 ( 4.226 0.645 -5.131) 6.679 3.074 ( 0.741 4.293 4.732) 6.432 3.193 ( 4.648 -1.043 -1.078) 4.884 3.277 ( -6.768 -7.014 -1.996) 9.949 3.301 ( 1.278 0.479 2.044) 2.458 3.408 ( -3.780 1.526 -0.351) 4.091 3.443 ( 3.766 -3.306 -0.995) 5.108 3.509 ( 3.633 12.381 0.388) 12.909 3.519 ( -5.093 6.756 -1.049) 8.525 3.640 ( -6.882 2.106 -0.835) 7.245 3.683 ( -2.381 1.584 -0.943) 3.011 3.723 ( 1.338 2.050 2.387) 3.419 3.828 ( 6.468 2.167 0.365) 6.831 3.871 ( -1.811 -5.133 -3.396) 6.415 3.916 ( -3.132 -4.404 0.508) 5.428 3.924 ( 0.675 0.312 -0.608) 0.961 3.945 ( 1.590 0.729 2.418) 2.985 3.987 ( -2.249 -2.781 0.019) 3.576 4.042 ( -6.286 -1.640 0.378) 6.508 4.174 ( 3.986 -3.458 -1.267) 5.427 4.185 ( 1.640 -1.426 1.328) 2.546 4.233 ( 1.698 -2.567 -2.065) 3.706 4.269 ( 3.360 2.999 0.979) 4.609 4.291 ( -1.329 1.045 0.344) 1.725 4.338 ( -4.636 3.751 -0.769) 6.013 4.364 ( -5.019 2.511 1.736) 5.875 4.418 ( 1.779 0.530 0.364) 1.891 4.452 ( -0.065 -5.797 -0.610) 5.829 4.620 ( -3.375 2.917 -0.124) 4.462 4.695 ( 3.890 3.112 0.858) 5.055 4.720 ( -0.482 0.781 -1.280) 1.575 4.775 ( 3.140 -0.230 2.153) 3.815 4.818 ( -3.078 1.643 -2.340) 4.201 4.968 ( -1.582 -0.115 -2.066) 2.604 5.040 ( -2.932 4.139 1.277) 5.231 5.045 ( -1.753 0.224 -2.687) 3.216 5.125 ( -3.430 0.694 0.812) 3.593 5.191 ( -2.674 -1.391 -1.682) 3.452 5.212 ( 0.965 -0.416 2.786) 2.977 5.276 ( -2.870 4.757 -0.087) 5.556 5.406 ( 1.392 -4.743 -1.117) 5.068 5.434 ( 3.654 2.529 -0.764) 4.509 5.536 ( 1.278 1.796 1.253) 2.536 5.567 ( -3.809 -7.965 0.359) 8.837 5.618 ( 0.010 1.528 -2.627) 3.039 5.655 ( -1.809 -0.883 0.703) 2.132 5.657 ( -3.141 -1.864 -0.053) 3.653 5.707 ( 3.069 -2.233 0.432) 3.820 5.748 ( -1.083 0.002 2.257) 2.503 5.780 ( 3.554 1.529 0.115) 3.871 5.815 ( -0.208 4.260 -1.912) 4.674 5.849 ( 0.543 1.750 1.363) 2.284 5.855 ( 1.102 0.598 0.813) 1.494 5.880 ( -0.219 -1.891 0.768) 2.052 5.975 ( -3.245 0.553 -0.949) 3.426 6.008 ( -1.422 -0.717 0.927) 1.842 6.057 ( 0.267 -2.238 -0.183) 2.261 6.125 ( 1.839 2.645 -2.962) 4.376 6.161 ( 1.298 -1.225 -0.861) 1.982 6.176 ( -2.622 0.959 0.303) 2.808 6.202 ( 0.008 -2.358 4.137) 4.762 6.335 ( 0.629 -3.654 -0.204) 3.713 6.377 ( 1.855 -8.967 0.364) 9.164 6.661 ( -2.006 1.576 0.680) 2.640 6.817 ( 1.521 8.960 -0.235) 9.091 6.909 ( 0.812 2.165 -1.040) 2.535 7.188 ( 1.895 -2.477 0.119) 3.121 7.204 ( 3.859 -0.162 0.771) 3.938 7.287 ( -1.813 0.432 0.194) 1.874 7.321 ( 0.206 0.292 -0.493) 0.609 7.325 ( -0.467 1.587 -0.353) 1.691 ======================= Grid point 93 (42/44) ======================= q-point: (-0.29 -0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( -12.825 0.000 1.017) 12.865 1.212 ( 0.729 -0.000 1.050) 1.279 1.295 ( 3.934 -0.000 -2.068) 4.444 1.326 ( -16.161 0.000 -2.047) 16.290 1.479 ( -2.019 0.000 -2.088) 2.904 1.515 ( -6.633 0.000 -1.394) 6.778 1.576 ( 0.930 -0.000 2.328) 2.506 1.631 ( 1.818 -0.000 3.853) 4.261 1.665 ( -1.719 0.000 -0.107) 1.722 1.695 ( 9.819 -0.000 -1.438) 9.923 1.746 ( 0.741 -0.000 0.868) 1.142 1.771 ( 0.314 -0.000 3.516) 3.530 1.912 ( 3.445 -0.000 -1.288) 3.678 1.968 ( -0.296 0.000 -1.574) 1.601 1.970 ( -3.614 0.000 -0.451) 3.643 1.994 ( -13.337 0.000 4.458) 14.062 2.070 ( 6.223 -0.000 3.635) 7.207 2.174 ( -2.575 0.000 -1.101) 2.800 2.212 ( 3.133 -0.000 -5.025) 5.922 2.263 ( 5.662 -0.000 -4.949) 7.520 2.297 ( 4.492 -0.000 2.990) 5.396 2.325 ( 6.690 -0.000 4.804) 8.236 2.350 ( -2.700 0.000 -1.935) 3.322 2.400 ( -1.164 0.000 -0.268) 1.194 2.432 ( 3.001 -0.000 0.673) 3.076 2.561 ( -1.697 0.000 -1.848) 2.509 2.580 ( 5.155 -0.000 0.990) 5.249 2.618 ( -0.402 0.000 -2.236) 2.272 2.683 ( 2.118 -0.000 1.827) 2.797 2.793 ( 14.020 -0.000 2.488) 14.239 2.861 ( 2.767 -0.000 0.493) 2.810 3.007 ( 9.937 -0.000 -3.868) 10.663 3.149 ( -1.105 0.000 3.685) 3.847 3.166 ( 2.383 -0.000 -1.900) 3.048 3.190 ( -8.374 0.000 -1.563) 8.519 3.318 ( 0.745 -0.000 1.216) 1.426 3.396 ( 5.860 -0.000 0.103) 5.861 3.420 ( -7.310 0.000 -0.083) 7.310 3.618 ( -10.069 0.000 -1.396) 10.166 3.631 ( -5.356 0.000 -1.418) 5.540 3.685 ( 3.436 -0.000 1.027) 3.586 3.713 ( -2.244 0.000 -2.848) 3.626 3.746 ( 1.003 -0.000 2.211) 2.428 3.796 ( 2.129 -0.000 0.356) 2.158 3.841 ( -2.115 0.000 -2.863) 3.559 3.866 ( 3.280 -0.000 1.756) 3.721 3.940 ( -2.235 0.000 0.699) 2.342 3.968 ( -6.871 0.000 0.685) 6.905 3.969 ( 5.369 -0.000 -1.315) 5.528 3.991 ( 5.067 -0.000 2.385) 5.600 4.118 ( -2.847 0.000 0.230) 2.856 4.198 ( 0.037 -0.000 -0.218) 0.221 4.200 ( 4.094 -0.000 -1.134) 4.248 4.220 ( 1.080 -0.000 0.949) 1.437 4.332 ( 2.882 -0.000 -0.378) 2.906 4.385 ( -2.266 0.000 -1.235) 2.581 4.393 ( -2.989 0.000 0.173) 2.994 4.441 ( -2.218 0.000 0.577) 2.292 4.450 ( -2.390 0.000 0.124) 2.393 4.613 ( -1.048 0.000 -1.616) 1.926 4.639 ( -2.256 0.000 0.804) 2.395 4.755 ( -1.113 0.000 0.738) 1.335 4.822 ( 0.643 -0.000 -1.275) 1.429 4.828 ( 3.062 -0.000 -0.172) 3.066 4.951 ( -1.088 0.000 -0.711) 1.299 5.035 ( -0.434 0.000 -1.534) 1.595 5.104 ( -5.578 0.000 0.156) 5.580 5.147 ( 0.069 -0.000 -0.233) 0.243 5.250 ( 1.939 -0.000 0.277) 1.959 5.273 ( -2.475 0.000 -3.284) 4.113 5.301 ( -3.604 0.000 2.719) 4.514 5.314 ( -1.645 0.000 -1.645) 2.327 5.387 ( -7.858 0.000 2.032) 8.116 5.529 ( -0.945 0.000 -0.825) 1.254 5.538 ( 0.426 -0.000 -0.982) 1.070 5.571 ( -1.209 0.000 -0.877) 1.493 5.626 ( 4.817 -0.000 0.694) 4.866 5.662 ( 1.770 -0.000 0.423) 1.820 5.706 ( 0.144 -0.000 0.265) 0.302 5.724 ( -4.938 0.000 2.276) 5.437 5.789 ( 3.539 -0.000 -1.294) 3.768 5.850 ( 3.124 -0.000 0.019) 3.125 5.865 ( 0.727 -0.000 1.756) 1.900 5.888 ( 3.316 -0.000 -0.143) 3.320 5.937 ( -3.416 0.000 0.705) 3.488 5.944 ( -0.157 0.000 0.061) 0.168 5.978 ( 0.001 -0.000 -0.129) 0.129 6.033 ( -0.366 0.000 -0.253) 0.445 6.121 ( -0.930 0.000 -6.941) 7.003 6.172 ( -1.391 0.000 5.033) 5.222 6.195 ( -3.830 0.000 1.615) 4.156 6.207 ( 0.820 -0.000 -1.096) 1.369 6.246 ( 3.813 -0.000 2.675) 4.658 6.289 ( -1.762 0.000 -0.192) 1.772 6.682 ( -1.755 0.000 1.230) 2.143 6.920 ( 2.562 -0.000 -2.519) 3.593 6.941 ( 2.844 -0.000 1.291) 3.124 7.156 ( 2.816 -0.000 -0.112) 2.819 7.203 ( 2.793 -0.000 1.324) 3.091 7.293 ( -1.937 0.000 0.384) 1.975 7.323 ( -0.168 0.000 -0.238) 0.292 7.345 ( -0.075 0.000 -1.128) 1.131 ======================= Grid point 94 (43/44) ======================= q-point: (-0.14 -0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( -13.096 -8.499 2.776) 15.857 1.034 ( -21.116 -3.119 -6.181) 22.222 1.174 ( -7.964 -4.759 -2.912) 9.724 1.290 ( -0.140 -1.946 -13.982) 14.118 1.461 ( -0.849 3.055 2.654) 4.135 1.501 ( 3.164 0.332 7.104) 7.784 1.534 ( -8.013 -2.651 5.159) 9.892 1.608 ( -9.304 -1.615 4.393) 10.415 1.683 ( 2.297 0.787 2.779) 3.690 1.738 ( -1.289 0.872 2.058) 2.580 1.796 ( -2.652 3.366 1.369) 4.499 1.838 ( 2.668 -0.772 -3.990) 4.861 1.875 ( 7.240 -2.835 0.698) 7.807 1.922 ( 3.437 0.978 4.396) 5.665 1.963 ( 0.315 -1.234 -0.857) 1.535 2.013 ( -0.114 -2.312 1.799) 2.932 2.160 ( -1.834 -1.532 -5.946) 6.409 2.174 ( -1.533 -3.619 -1.759) 4.306 2.192 ( 5.486 -1.219 1.438) 5.801 2.265 ( 0.300 3.032 -6.015) 6.743 2.301 ( -0.619 3.313 -3.315) 4.727 2.370 ( 1.522 -1.335 -2.578) 3.278 2.400 ( 5.489 4.089 4.833) 8.379 2.445 ( 3.830 2.710 4.222) 6.312 2.480 ( 3.228 0.111 4.736) 5.732 2.532 ( 1.545 0.540 -1.289) 2.083 2.592 ( -2.251 -0.158 -2.293) 3.217 2.626 ( -1.890 -4.163 -1.348) 4.766 2.722 ( -4.409 -4.845 4.450) 7.919 2.873 ( 0.950 5.892 2.539) 6.486 2.940 ( 2.898 3.478 -2.582) 5.212 3.018 ( -2.673 -4.108 -2.163) 5.357 3.111 ( 4.052 0.329 -3.894) 5.629 3.162 ( -0.976 -3.611 -1.221) 3.935 3.244 ( 3.184 2.466 6.646) 7.771 3.322 ( -4.539 0.410 -2.204) 5.062 3.343 ( 3.128 0.089 0.241) 3.139 3.420 ( -8.875 -3.090 -0.260) 9.401 3.511 ( 2.516 0.865 -1.846) 3.238 3.521 ( -3.839 2.264 -2.297) 5.014 3.641 ( -1.312 2.113 1.180) 2.753 3.713 ( -0.018 1.732 1.616) 2.369 3.782 ( 1.045 3.257 -2.840) 4.446 3.806 ( -0.597 -1.803 -3.063) 3.604 3.865 ( 4.680 3.183 -0.830) 5.721 3.884 ( -3.903 -0.165 3.967) 5.567 3.934 ( 4.725 -1.831 3.265) 6.028 3.955 ( 0.663 -1.359 3.978) 4.255 4.004 ( 2.265 1.650 -2.274) 3.609 4.064 ( 4.535 1.985 3.946) 6.331 4.159 ( 2.853 -6.717 -0.263) 7.302 4.203 ( 2.382 -1.135 -1.946) 3.278 4.220 ( 0.527 1.126 -1.450) 1.911 4.240 ( -6.149 0.518 -2.544) 6.674 4.301 ( -2.674 2.002 1.993) 3.890 4.338 ( 1.841 0.888 1.451) 2.506 4.421 ( 5.174 -2.494 -2.385) 6.220 4.448 ( 7.160 1.612 0.160) 7.341 4.484 ( 4.880 0.039 -1.948) 5.254 4.566 ( -5.446 -0.379 -4.008) 6.772 4.609 ( -2.789 -4.214 -0.210) 5.057 4.752 ( -2.536 -1.860 -0.855) 3.259 4.820 ( 2.144 7.207 -2.093) 7.805 4.860 ( 2.354 1.069 2.947) 3.920 4.925 ( -1.415 -1.552 -1.137) 2.388 5.023 ( -1.403 4.087 -3.308) 5.442 5.050 ( 0.546 -1.065 0.591) 1.335 5.111 ( -2.420 -0.706 2.910) 3.851 5.123 ( -5.515 4.625 1.785) 7.416 5.212 ( -1.957 1.686 -0.543) 2.639 5.303 ( -1.391 -2.673 -1.312) 3.287 5.344 ( -3.755 -9.404 -0.260) 10.129 5.382 ( 0.552 -0.462 0.987) 1.221 5.482 ( -1.010 0.305 -4.675) 4.792 5.530 ( -6.559 -0.313 1.034) 6.648 5.558 ( 0.089 -0.671 -2.928) 3.005 5.628 ( 0.755 -1.277 1.878) 2.393 5.655 ( -1.828 -1.478 1.660) 2.878 5.706 ( 3.320 1.661 0.265) 3.722 5.774 ( -0.570 -1.846 2.137) 2.881 5.817 ( -2.259 3.678 3.238) 5.396 5.866 ( -1.047 -0.041 1.112) 1.528 5.880 ( 2.798 -0.011 0.018) 2.798 5.906 ( 3.877 2.122 -1.121) 4.560 5.931 ( 5.013 1.750 0.549) 5.338 5.945 ( 0.439 0.648 -3.312) 3.404 5.995 ( 1.328 -0.541 0.796) 1.640 6.045 ( 1.407 -1.143 -1.269) 2.212 6.118 ( 1.733 -1.447 -4.656) 5.174 6.146 ( -3.376 0.665 2.029) 3.995 6.194 ( 0.506 1.507 -0.444) 1.651 6.198 ( -0.251 -1.661 2.691) 3.173 6.277 ( -2.004 -4.257 1.532) 4.948 6.340 ( 2.371 -5.529 0.904) 6.083 6.647 ( -2.885 0.994 2.664) 4.051 6.878 ( -1.764 5.167 -4.655) 7.175 6.970 ( 1.842 3.829 2.506) 4.933 7.197 ( 1.301 -0.986 -1.342) 2.113 7.244 ( 0.211 0.086 0.811) 0.842 7.273 ( 0.121 0.105 3.252) 3.256 7.314 ( -0.943 -0.227 -0.188) 0.988 7.323 ( -1.217 1.327 -0.889) 2.008 ======================= Grid point 101 (44/44) ======================= q-point: (-0.14 -0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( -15.202 0.000 6.369) 16.482 0.644 ( -23.472 0.000 -4.718) 23.941 0.987 ( -8.774 0.000 -8.325) 12.095 1.180 ( -0.191 0.000 -18.558) 18.558 1.251 ( -27.440 0.000 19.976) 33.941 1.375 ( -10.240 0.000 6.516) 12.137 1.573 ( -0.748 0.000 3.052) 3.143 1.663 ( 5.077 -0.000 -0.302) 5.086 1.668 ( -2.004 0.000 -0.286) 2.024 1.788 ( 7.157 -0.000 1.579) 7.329 1.834 ( 3.982 -0.000 2.496) 4.700 1.855 ( -0.075 0.000 0.925) 0.928 1.891 ( -7.007 0.000 0.288) 7.012 1.958 ( 6.347 -0.000 -5.457) 8.370 2.006 ( 0.759 -0.000 -0.525) 0.923 2.027 ( 4.544 -0.000 2.006) 4.967 2.132 ( 2.220 -0.000 -7.809) 8.119 2.166 ( 1.804 -0.000 -1.533) 2.367 2.214 ( -5.333 0.000 -1.837) 5.641 2.235 ( 0.468 -0.000 -4.048) 4.075 2.351 ( 0.932 -0.000 -0.915) 1.307 2.362 ( 5.782 -0.000 -1.458) 5.963 2.454 ( -9.902 0.000 -4.462) 10.861 2.501 ( 2.380 -0.000 -0.495) 2.431 2.526 ( 2.080 -0.000 2.368) 3.152 2.536 ( -2.531 0.000 -3.647) 4.439 2.577 ( 4.649 -0.000 6.226) 7.770 2.600 ( 3.741 -0.000 7.281) 8.186 2.650 ( -6.134 0.000 7.324) 9.553 2.843 ( -9.440 0.000 1.335) 9.534 2.903 ( -3.061 0.000 1.768) 3.535 3.083 ( 8.649 -0.000 -5.815) 10.422 3.134 ( 2.171 -0.000 2.922) 3.640 3.149 ( 1.297 -0.000 -4.975) 5.142 3.225 ( -9.526 0.000 2.463) 9.839 3.277 ( -1.385 0.000 -5.802) 5.965 3.278 ( -4.684 0.000 1.261) 4.851 3.425 ( 6.125 -0.000 -2.885) 6.771 3.507 ( 1.127 -0.000 -2.384) 2.637 3.587 ( 1.206 -0.000 6.939) 7.043 3.631 ( 3.620 -0.000 -0.409) 3.643 3.682 ( -9.658 0.000 -4.103) 10.493 3.699 ( 0.007 -0.000 2.204) 2.204 3.805 ( 1.693 -0.000 -2.986) 3.432 3.943 ( -0.398 0.000 2.205) 2.241 3.960 ( 5.149 -0.000 0.566) 5.180 4.013 ( 4.210 -0.000 2.126) 4.717 4.029 ( 4.630 -0.000 -0.019) 4.630 4.034 ( 3.975 -0.000 -0.467) 4.002 4.092 ( -5.716 0.000 -0.653) 5.753 4.131 ( -1.007 0.000 3.195) 3.350 4.134 ( 1.689 -0.000 0.070) 1.690 4.247 ( 3.618 -0.000 -0.626) 3.671 4.269 ( 1.625 -0.000 4.113) 4.422 4.344 ( -1.197 0.000 -9.141) 9.219 4.345 ( -0.883 0.000 1.356) 1.618 4.388 ( 5.753 -0.000 -2.882) 6.434 4.518 ( 3.045 -0.000 0.834) 3.157 4.550 ( 0.402 -0.000 2.603) 2.634 4.603 ( 8.520 -0.000 -3.299) 9.137 4.607 ( 9.661 -0.000 -1.593) 9.792 4.686 ( -3.072 0.000 0.096) 3.074 4.841 ( -1.450 0.000 -2.141) 2.585 4.901 ( -0.779 0.000 4.500) 4.567 4.926 ( 0.405 -0.000 1.289) 1.351 5.012 ( -1.093 0.000 -2.466) 2.697 5.055 ( -0.786 0.000 -0.501) 0.932 5.088 ( 1.733 -0.000 1.828) 2.519 5.151 ( 2.836 -0.000 3.008) 4.134 5.167 ( -5.424 0.000 -0.263) 5.430 5.217 ( -0.272 0.000 -3.576) 3.587 5.226 ( -5.728 0.000 3.279) 6.600 5.354 ( -11.816 0.000 2.368) 12.051 5.447 ( -0.130 0.000 -9.259) 9.260 5.455 ( 5.270 -0.000 -3.179) 6.154 5.589 ( 1.262 -0.000 -5.672) 5.811 5.648 ( 2.490 -0.000 -0.348) 2.514 5.649 ( 0.651 -0.000 3.179) 3.245 5.691 ( -6.923 0.000 1.728) 7.135 5.780 ( -5.363 0.000 7.134) 8.925 5.821 ( 2.330 -0.000 0.232) 2.342 5.845 ( 0.849 -0.000 1.632) 1.840 5.912 ( 0.719 -0.000 -0.699) 1.003 5.926 ( 0.977 -0.000 0.548) 1.120 5.989 ( 4.831 -0.000 -1.828) 5.166 6.019 ( 5.666 -0.000 -1.375) 5.830 6.028 ( -0.678 0.000 -2.630) 2.716 6.054 ( 0.947 -0.000 -1.245) 1.564 6.112 ( -2.438 0.000 2.057) 3.190 6.121 ( 1.784 -0.000 -1.941) 2.637 6.198 ( 2.246 -0.000 -2.136) 3.100 6.207 ( 0.650 -0.000 1.161) 1.331 6.217 ( -4.294 0.000 3.847) 5.765 6.333 ( -0.337 0.000 0.727) 0.801 6.623 ( -3.339 0.000 3.926) 5.154 6.831 ( -4.220 0.000 -6.817) 8.017 7.026 ( 0.412 -0.000 3.459) 3.484 7.169 ( -2.837 0.000 -2.305) 3.655 7.251 ( 0.463 -0.000 1.542) 1.610 7.291 ( -1.596 0.000 -0.160) 1.604 7.316 ( -0.409 0.000 0.269) 0.490 7.321 ( 2.405 -0.000 4.822) 5.388 =================== 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 3/14994 10.0 126.378 122.627 104.453 0.000 1.014 -0.000 3/14994 20.0 23.991 23.893 22.553 0.000 -0.580 -0.000 3/14994 30.0 9.800 9.774 9.467 0.000 -0.293 -0.000 3/14994 40.0 5.585 5.558 5.418 0.000 -0.170 -0.000 3/14994 50.0 3.783 3.755 3.663 0.000 -0.113 -0.000 3/14994 60.0 2.835 2.807 2.735 0.000 -0.082 -0.000 3/14994 70.0 2.263 2.236 2.177 0.000 -0.064 -0.000 3/14994 80.0 1.886 1.861 1.808 0.000 -0.052 -0.000 3/14994 90.0 1.619 1.595 1.548 0.000 -0.044 -0.000 3/14994 100.0 1.420 1.398 1.356 0.000 -0.038 -0.000 3/14994 110.0 1.267 1.246 1.207 0.000 -0.033 -0.000 3/14994 120.0 1.144 1.125 1.089 0.000 -0.030 -0.000 3/14994 130.0 1.044 1.026 0.992 0.000 -0.027 -0.000 3/14994 140.0 0.961 0.944 0.912 0.000 -0.025 -0.000 3/14994 150.0 0.890 0.874 0.845 0.000 -0.023 -0.000 3/14994 160.0 0.829 0.815 0.787 0.000 -0.021 -0.000 3/14994 170.0 0.777 0.763 0.736 0.000 -0.020 -0.000 3/14994 180.0 0.731 0.717 0.692 0.000 -0.018 -0.000 3/14994 190.0 0.690 0.677 0.653 0.000 -0.017 -0.000 3/14994 200.0 0.653 0.641 0.618 0.000 -0.016 -0.000 3/14994 210.0 0.621 0.609 0.587 0.000 -0.016 -0.000 3/14994 220.0 0.591 0.580 0.559 0.000 -0.015 -0.000 3/14994 230.0 0.564 0.554 0.534 0.000 -0.014 -0.000 3/14994 240.0 0.540 0.530 0.510 0.000 -0.013 -0.000 3/14994 250.0 0.518 0.508 0.489 0.000 -0.013 -0.000 3/14994 260.0 0.497 0.488 0.470 0.000 -0.012 -0.000 3/14994 270.0 0.478 0.469 0.452 0.000 -0.012 -0.000 3/14994 280.0 0.460 0.452 0.435 0.000 -0.011 -0.000 3/14994 290.0 0.444 0.436 0.420 0.000 -0.011 -0.000 3/14994 300.0 0.429 0.421 0.405 0.000 -0.011 -0.000 3/14994 310.0 0.415 0.407 0.392 0.000 -0.010 -0.000 3/14994 320.0 0.402 0.394 0.379 0.000 -0.010 -0.000 3/14994 330.0 0.389 0.382 0.368 0.000 -0.010 -0.000 3/14994 340.0 0.378 0.370 0.357 0.000 -0.009 -0.000 3/14994 350.0 0.367 0.360 0.346 0.000 -0.009 -0.000 3/14994 360.0 0.356 0.349 0.336 0.000 -0.009 -0.000 3/14994 370.0 0.346 0.340 0.327 0.000 -0.009 -0.000 3/14994 380.0 0.337 0.331 0.318 0.000 -0.008 -0.000 3/14994 390.0 0.328 0.322 0.310 0.000 -0.008 -0.000 3/14994 400.0 0.320 0.314 0.302 0.000 -0.008 -0.000 3/14994 410.0 0.312 0.306 0.295 0.000 -0.008 -0.000 3/14994 420.0 0.305 0.299 0.288 0.000 -0.007 -0.000 3/14994 430.0 0.298 0.292 0.281 0.000 -0.007 -0.000 3/14994 440.0 0.291 0.285 0.274 0.000 -0.007 -0.000 3/14994 450.0 0.284 0.279 0.268 0.000 -0.007 -0.000 3/14994 460.0 0.278 0.273 0.262 0.000 -0.007 -0.000 3/14994 470.0 0.272 0.267 0.257 0.000 -0.007 -0.000 3/14994 480.0 0.266 0.261 0.251 0.000 -0.007 -0.000 3/14994 490.0 0.261 0.256 0.246 0.000 -0.006 -0.000 3/14994 500.0 0.256 0.251 0.241 0.000 -0.006 -0.000 3/14994 510.0 0.250 0.246 0.236 0.000 -0.006 -0.000 3/14994 520.0 0.246 0.241 0.232 0.000 -0.006 -0.000 3/14994 530.0 0.241 0.236 0.227 0.000 -0.006 -0.000 3/14994 540.0 0.236 0.232 0.223 0.000 -0.006 -0.000 3/14994 550.0 0.232 0.228 0.219 0.000 -0.006 -0.000 3/14994 560.0 0.228 0.224 0.215 0.000 -0.006 -0.000 3/14994 570.0 0.224 0.220 0.211 0.000 -0.005 -0.000 3/14994 580.0 0.220 0.216 0.208 0.000 -0.005 -0.000 3/14994 590.0 0.216 0.212 0.204 0.000 -0.005 -0.000 3/14994 600.0 0.213 0.209 0.201 0.000 -0.005 -0.000 3/14994 610.0 0.209 0.205 0.197 0.000 -0.005 -0.000 3/14994 620.0 0.206 0.202 0.194 0.000 -0.005 -0.000 3/14994 630.0 0.203 0.199 0.191 0.000 -0.005 -0.000 3/14994 640.0 0.199 0.195 0.188 0.000 -0.005 -0.000 3/14994 650.0 0.196 0.192 0.185 0.000 -0.005 -0.000 3/14994 660.0 0.193 0.189 0.182 0.000 -0.005 -0.000 3/14994 670.0 0.190 0.187 0.180 0.000 -0.005 -0.000 3/14994 680.0 0.188 0.184 0.177 0.000 -0.005 -0.000 3/14994 690.0 0.185 0.181 0.174 0.000 -0.005 -0.000 3/14994 700.0 0.182 0.179 0.172 0.000 -0.004 -0.000 3/14994 710.0 0.180 0.176 0.169 0.000 -0.004 -0.000 3/14994 720.0 0.177 0.174 0.167 0.000 -0.004 -0.000 3/14994 730.0 0.175 0.171 0.165 0.000 -0.004 -0.000 3/14994 740.0 0.172 0.169 0.163 0.000 -0.004 -0.000 3/14994 750.0 0.170 0.167 0.160 0.000 -0.004 -0.000 3/14994 760.0 0.168 0.164 0.158 0.000 -0.004 -0.000 3/14994 770.0 0.166 0.162 0.156 0.000 -0.004 -0.000 3/14994 780.0 0.163 0.160 0.154 0.000 -0.004 -0.000 3/14994 790.0 0.161 0.158 0.152 0.000 -0.004 -0.000 3/14994 800.0 0.159 0.156 0.150 0.000 -0.004 -0.000 3/14994 810.0 0.157 0.154 0.148 0.000 -0.004 -0.000 3/14994 820.0 0.155 0.152 0.147 0.000 -0.004 -0.000 3/14994 830.0 0.154 0.151 0.145 0.000 -0.004 -0.000 3/14994 840.0 0.152 0.149 0.143 0.000 -0.004 -0.000 3/14994 850.0 0.150 0.147 0.141 0.000 -0.004 -0.000 3/14994 860.0 0.148 0.145 0.140 0.000 -0.004 -0.000 3/14994 870.0 0.146 0.144 0.138 0.000 -0.004 -0.000 3/14994 880.0 0.145 0.142 0.137 0.000 -0.004 -0.000 3/14994 890.0 0.143 0.140 0.135 0.000 -0.003 -0.000 3/14994 900.0 0.142 0.139 0.134 0.000 -0.003 -0.000 3/14994 910.0 0.140 0.137 0.132 0.000 -0.003 -0.000 3/14994 920.0 0.139 0.136 0.131 0.000 -0.003 -0.000 3/14994 930.0 0.137 0.134 0.129 0.000 -0.003 -0.000 3/14994 940.0 0.136 0.133 0.128 0.000 -0.003 -0.000 3/14994 950.0 0.134 0.132 0.127 0.000 -0.003 -0.000 3/14994 960.0 0.133 0.130 0.125 0.000 -0.003 -0.000 3/14994 970.0 0.131 0.129 0.124 0.000 -0.003 -0.000 3/14994 980.0 0.130 0.127 0.123 0.000 -0.003 -0.000 3/14994 990.0 0.129 0.126 0.121 0.000 -0.003 -0.000 3/14994 1000.0 0.127 0.125 0.120 0.000 -0.003 -0.000 3/14994 Thermal conductivity related properties were written into "kappa-m773.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:19:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|