----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:56:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.739692212239007 0.000000000000000 0.000000000000000 b 0.000000000000000 9.400777260000000 0.000000000000000 c -3.817312638223639 0.000000000000000 11.020920930216908 Atomic positions (fractional): *1 Hg 0.57749332507314 0.32903113744622 0.49349331032491 200.590 2 Hg 0.42250667492686 0.82903113744622 0.00650668967509 200.590 3 Hg 0.42250667492686 0.67096886255378 0.50650668967509 200.590 4 Hg 0.57749332507314 0.17096886255378 0.99349331032491 200.590 *5 Hg 0.57274277774943 0.44891674840672 0.77750600308384 200.590 6 Hg 0.42725722225057 0.94891674840672 0.72249399691616 200.590 7 Hg 0.42725722225057 0.55108325159328 0.22249399691616 200.590 8 Hg 0.57274277774943 0.05108325159328 0.27750600308384 200.590 *9 Hg 0.69274448909014 0.51888372484191 0.07585585300554 200.590 10 Hg 0.30725551090986 0.01888372484191 0.42414414699446 200.590 11 Hg 0.30725551090986 0.48111627515809 0.92414414699446 200.590 12 Hg 0.69274448909014 0.98111627515809 0.57585585300554 200.590 *13 Hg 0.78186550006180 0.60178954339972 0.61785228510405 200.590 14 Hg 0.21813449993820 0.10178954339972 0.88214771489595 200.590 15 Hg 0.21813449993820 0.39821045660028 0.38214771489595 200.590 16 Hg 0.78186550006180 0.89821045660028 0.11785228510405 200.590 *17 Hg 0.89035457577391 0.61024894310807 0.37153988510527 200.590 18 Hg 0.10964542422609 0.11024894310807 0.12846011489473 200.590 19 Hg 0.10964542422609 0.38975105689193 0.62846011489473 200.590 20 Hg 0.89035457577391 0.88975105689193 0.87153988510527 200.590 *21 Hg 0.95372081238577 0.30969277291395 0.86875591685528 200.590 22 Hg 0.04627918761423 0.80969277291395 0.63124408314472 200.590 23 Hg 0.04627918761423 0.69030722708605 0.13124408314472 200.590 24 Hg 0.95372081238577 0.19030722708605 0.36875591685529 200.590 *25 Cl 0.86137215061862 0.53877975377158 0.87475617832919 35.453 26 Cl 0.13862784938139 0.03877975377158 0.62524382167081 35.453 27 Cl 0.13862784938139 0.46122024622842 0.12524382167081 35.453 28 Cl 0.86137215061862 0.96122024622842 0.37475617832919 35.453 *29 Cl 0.85191742111816 0.27098767795091 0.62378002467396 35.453 30 Cl 0.14808257888184 0.77098767795090 0.87621997532604 35.453 31 Cl 0.14808257888184 0.72901232204910 0.37621997532604 35.453 32 Cl 0.85191742111816 0.22901232204909 0.12378002467396 35.453 *33 Cl 0.68665930307078 0.37685528669763 0.31431560285345 35.453 34 Cl 0.31334069692922 0.87685528669763 0.18568439714655 35.453 35 Cl 0.31334069692922 0.62314471330237 0.68568439714656 35.453 36 Cl 0.68665930307078 0.12314471330237 0.81431560285344 35.453 *37 Cl 0.62247140423415 0.73887420547367 0.39530999916593 35.453 38 Cl 0.37752859576585 0.23887420547367 0.10469000083407 35.453 39 Cl 0.37752859576585 0.26112579452633 0.60469000083407 35.453 40 Cl 0.62247140423415 0.76112579452633 0.89530999916593 35.453 *41 O 0.95399187369608 0.61289211460708 0.56416405128731 15.999 42 O 0.04600812630392 0.11289211460708 0.93583594871269 15.999 43 O 0.04600812630392 0.38710788539292 0.43583594871269 15.999 44 O 0.95399187369608 0.88710788539292 0.06416405128731 15.999 *45 O 0.83697664291998 0.64945397492288 0.18610755760385 15.999 46 O 0.16302335708002 0.14945397492288 0.31389244239615 15.999 47 O 0.16302335708002 0.35054602507712 0.81389244239615 15.999 48 O 0.83697664291998 0.85054602507712 0.68610755760385 15.999 *49 O 0.59890032613900 0.51500857843981 0.61743966068103 15.999 50 O 0.40109967386100 0.01500857843981 0.88256033931897 15.999 51 O 0.40109967386100 0.48499142156019 0.38256033931896 15.999 52 O 0.59890032613900 0.98499142156019 0.11743966068103 15.999 *53 O 0.55597359573721 0.39525155228277 0.94372330696307 15.999 54 O 0.44402640426279 0.89525155228277 0.55627669303693 15.999 55 O 0.44402640426279 0.60474844771723 0.05627669303693 15.999 56 O 0.55597359573721 0.10474844771723 0.44372330696307 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.739692212239007 0.000000000000000 0.000000000000000 b 0.000000000000000 9.400777260000000 0.000000000000000 c -3.817312638223639 0.000000000000000 11.020920930216908 Atomic positions (fractional): *1 Hg 0.57749332507314 0.32903113744622 0.49349331032491 200.590 > 1 2 Hg 0.42250667492686 0.82903113744622 0.00650668967509 200.590 > 2 3 Hg 0.42250667492686 0.67096886255378 0.50650668967509 200.590 > 3 4 Hg 0.57749332507314 0.17096886255378 0.99349331032491 200.590 > 4 *5 Hg 0.57274277774943 0.44891674840672 0.77750600308384 200.590 > 5 6 Hg 0.42725722225057 0.94891674840672 0.72249399691616 200.590 > 6 7 Hg 0.42725722225057 0.55108325159328 0.22249399691616 200.590 > 7 8 Hg 0.57274277774943 0.05108325159328 0.27750600308384 200.590 > 8 *9 Hg 0.69274448909014 0.51888372484191 0.07585585300554 200.590 > 9 10 Hg 0.30725551090986 0.01888372484191 0.42414414699446 200.590 > 10 11 Hg 0.30725551090986 0.48111627515809 0.92414414699446 200.590 > 11 12 Hg 0.69274448909014 0.98111627515809 0.57585585300554 200.590 > 12 *13 Hg 0.78186550006180 0.60178954339972 0.61785228510405 200.590 > 13 14 Hg 0.21813449993820 0.10178954339972 0.88214771489595 200.590 > 14 15 Hg 0.21813449993820 0.39821045660028 0.38214771489595 200.590 > 15 16 Hg 0.78186550006180 0.89821045660028 0.11785228510405 200.590 > 16 *17 Hg 0.89035457577391 0.61024894310807 0.37153988510527 200.590 > 17 18 Hg 0.10964542422609 0.11024894310807 0.12846011489473 200.590 > 18 19 Hg 0.10964542422609 0.38975105689193 0.62846011489473 200.590 > 19 20 Hg 0.89035457577391 0.88975105689193 0.87153988510527 200.590 > 20 *21 Hg 0.95372081238577 0.30969277291395 0.86875591685528 200.590 > 21 22 Hg 0.04627918761423 0.80969277291395 0.63124408314472 200.590 > 22 23 Hg 0.04627918761423 0.69030722708605 0.13124408314472 200.590 > 23 24 Hg 0.95372081238577 0.19030722708605 0.36875591685529 200.590 > 24 *25 Cl 0.86137215061862 0.53877975377158 0.87475617832919 35.453 > 25 26 Cl 0.13862784938139 0.03877975377158 0.62524382167081 35.453 > 26 27 Cl 0.13862784938139 0.46122024622842 0.12524382167081 35.453 > 27 28 Cl 0.86137215061862 0.96122024622842 0.37475617832919 35.453 > 28 *29 Cl 0.85191742111816 0.27098767795091 0.62378002467396 35.453 > 29 30 Cl 0.14808257888184 0.77098767795090 0.87621997532604 35.453 > 30 31 Cl 0.14808257888184 0.72901232204910 0.37621997532604 35.453 > 31 32 Cl 0.85191742111816 0.22901232204909 0.12378002467396 35.453 > 32 *33 Cl 0.68665930307078 0.37685528669763 0.31431560285345 35.453 > 33 34 Cl 0.31334069692922 0.87685528669763 0.18568439714655 35.453 > 34 35 Cl 0.31334069692922 0.62314471330237 0.68568439714656 35.453 > 35 36 Cl 0.68665930307078 0.12314471330237 0.81431560285344 35.453 > 36 *37 Cl 0.62247140423415 0.73887420547367 0.39530999916593 35.453 > 37 38 Cl 0.37752859576585 0.23887420547367 0.10469000083407 35.453 > 38 39 Cl 0.37752859576585 0.26112579452633 0.60469000083407 35.453 > 39 40 Cl 0.62247140423415 0.76112579452633 0.89530999916593 35.453 > 40 *41 O 0.95399187369608 0.61289211460708 0.56416405128731 15.999 > 41 42 O 0.04600812630392 0.11289211460708 0.93583594871269 15.999 > 42 43 O 0.04600812630392 0.38710788539292 0.43583594871269 15.999 > 43 44 O 0.95399187369608 0.88710788539292 0.06416405128731 15.999 > 44 *45 O 0.83697664291998 0.64945397492288 0.18610755760385 15.999 > 45 46 O 0.16302335708002 0.14945397492288 0.31389244239615 15.999 > 46 47 O 0.16302335708002 0.35054602507712 0.81389244239615 15.999 > 47 48 O 0.83697664291998 0.85054602507712 0.68610755760385 15.999 > 48 *49 O 0.59890032613900 0.51500857843981 0.61743966068103 15.999 > 49 50 O 0.40109967386100 0.01500857843981 0.88256033931897 15.999 > 50 51 O 0.40109967386100 0.48499142156019 0.38256033931896 15.999 > 51 52 O 0.59890032613900 0.98499142156019 0.11743966068103 15.999 > 52 *53 O 0.55597359573721 0.39525155228277 0.94372330696307 15.999 > 53 54 O 0.44402640426279 0.89525155228277 0.55627669303693 15.999 > 54 55 O 0.44402640426279 0.60474844771723 0.05627669303693 15.999 > 55 56 O 0.55597359573721 0.10474844771723 0.44372330696307 15.999 > 56 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.739692212239007 0.000000000000000 0.000000000000000 b 0.000000000000000 18.801554520000000 0.000000000000000 c -3.817312638223639 0.000000000000000 11.020920930216908 Atomic positions (fractional): *1 Hg 0.57749332507314 0.16451556872311 0.49349331032491 200.590 > 1 2 Hg 0.57749332507314 0.66451556872311 0.49349331032491 200.590 > 1 3 Hg 0.42250667492686 0.41451556872311 0.00650668967509 200.590 > 2 4 Hg 0.42250667492686 0.91451556872311 0.00650668967509 200.590 > 2 5 Hg 0.42250667492686 0.33548443127689 0.50650668967509 200.590 > 3 6 Hg 0.42250667492686 0.83548443127689 0.50650668967509 200.590 > 3 7 Hg 0.57749332507314 0.08548443127689 0.99349331032491 200.590 > 4 8 Hg 0.57749332507314 0.58548443127689 0.99349331032491 200.590 > 4 *9 Hg 0.57274277774943 0.22445837420336 0.77750600308384 200.590 > 5 10 Hg 0.57274277774943 0.72445837420336 0.77750600308384 200.590 > 5 11 Hg 0.42725722225057 0.47445837420336 0.72249399691616 200.590 > 6 12 Hg 0.42725722225057 0.97445837420336 0.72249399691616 200.590 > 6 13 Hg 0.42725722225057 0.27554162579664 0.22249399691616 200.590 > 7 14 Hg 0.42725722225057 0.77554162579664 0.22249399691616 200.590 > 7 15 Hg 0.57274277774943 0.02554162579664 0.27750600308384 200.590 > 8 16 Hg 0.57274277774943 0.52554162579664 0.27750600308384 200.590 > 8 *17 Hg 0.69274448909014 0.25944186242096 0.07585585300554 200.590 > 9 18 Hg 0.69274448909014 0.75944186242096 0.07585585300554 200.590 > 9 19 Hg 0.30725551090986 0.00944186242096 0.42414414699446 200.590 > 10 20 Hg 0.30725551090986 0.50944186242096 0.42414414699446 200.590 > 10 21 Hg 0.30725551090986 0.24055813757905 0.92414414699446 200.590 > 11 22 Hg 0.30725551090986 0.74055813757904 0.92414414699446 200.590 > 11 23 Hg 0.69274448909014 0.49055813757904 0.57585585300554 200.590 > 12 24 Hg 0.69274448909014 0.99055813757904 0.57585585300554 200.590 > 12 *25 Hg 0.78186550006180 0.30089477169986 0.61785228510405 200.590 > 13 26 Hg 0.78186550006180 0.80089477169986 0.61785228510405 200.590 > 13 27 Hg 0.21813449993820 0.05089477169986 0.88214771489595 200.590 > 14 28 Hg 0.21813449993820 0.55089477169986 0.88214771489595 200.590 > 14 29 Hg 0.21813449993820 0.19910522830014 0.38214771489595 200.590 > 15 30 Hg 0.21813449993820 0.69910522830014 0.38214771489595 200.590 > 15 31 Hg 0.78186550006180 0.44910522830014 0.11785228510405 200.590 > 16 32 Hg 0.78186550006180 0.94910522830014 0.11785228510405 200.590 > 16 *33 Hg 0.89035457577391 0.30512447155404 0.37153988510527 200.590 > 17 34 Hg 0.89035457577391 0.80512447155404 0.37153988510527 200.590 > 17 35 Hg 0.10964542422609 0.05512447155404 0.12846011489473 200.590 > 18 36 Hg 0.10964542422609 0.55512447155404 0.12846011489473 200.590 > 18 37 Hg 0.10964542422609 0.19487552844596 0.62846011489473 200.590 > 19 38 Hg 0.10964542422609 0.69487552844596 0.62846011489473 200.590 > 19 39 Hg 0.89035457577391 0.44487552844596 0.87153988510527 200.590 > 20 40 Hg 0.89035457577391 0.94487552844596 0.87153988510527 200.590 > 20 *41 Hg 0.95372081238577 0.15484638645697 0.86875591685528 200.590 > 21 42 Hg 0.95372081238577 0.65484638645697 0.86875591685528 200.590 > 21 43 Hg 0.04627918761423 0.40484638645697 0.63124408314472 200.590 > 22 44 Hg 0.04627918761423 0.90484638645697 0.63124408314472 200.590 > 22 45 Hg 0.04627918761423 0.34515361354303 0.13124408314472 200.590 > 23 46 Hg 0.04627918761423 0.84515361354303 0.13124408314472 200.590 > 23 47 Hg 0.95372081238577 0.09515361354303 0.36875591685529 200.590 > 24 48 Hg 0.95372081238577 0.59515361354303 0.36875591685529 200.590 > 24 *49 Cl 0.86137215061862 0.26938987688579 0.87475617832919 35.453 > 25 50 Cl 0.86137215061862 0.76938987688579 0.87475617832919 35.453 > 25 51 Cl 0.13862784938139 0.01938987688579 0.62524382167081 35.453 > 26 52 Cl 0.13862784938139 0.51938987688579 0.62524382167081 35.453 > 26 53 Cl 0.13862784938139 0.23061012311421 0.12524382167081 35.453 > 27 54 Cl 0.13862784938139 0.73061012311421 0.12524382167081 35.453 > 27 55 Cl 0.86137215061862 0.48061012311421 0.37475617832919 35.453 > 28 56 Cl 0.86137215061862 0.98061012311421 0.37475617832919 35.453 > 28 *57 Cl 0.85191742111816 0.13549383897545 0.62378002467396 35.453 > 29 58 Cl 0.85191742111816 0.63549383897545 0.62378002467396 35.453 > 29 59 Cl 0.14808257888184 0.38549383897545 0.87621997532604 35.453 > 30 60 Cl 0.14808257888184 0.88549383897545 0.87621997532604 35.453 > 30 61 Cl 0.14808257888184 0.36450616102455 0.37621997532604 35.453 > 31 62 Cl 0.14808257888184 0.86450616102455 0.37621997532604 35.453 > 31 63 Cl 0.85191742111816 0.11450616102455 0.12378002467396 35.453 > 32 64 Cl 0.85191742111816 0.61450616102455 0.12378002467396 35.453 > 32 *65 Cl 0.68665930307078 0.18842764334882 0.31431560285345 35.453 > 33 66 Cl 0.68665930307078 0.68842764334882 0.31431560285345 35.453 > 33 67 Cl 0.31334069692922 0.43842764334882 0.18568439714655 35.453 > 34 68 Cl 0.31334069692922 0.93842764334882 0.18568439714655 35.453 > 34 69 Cl 0.31334069692922 0.31157235665118 0.68568439714656 35.453 > 35 70 Cl 0.31334069692922 0.81157235665118 0.68568439714656 35.453 > 35 71 Cl 0.68665930307078 0.06157235665118 0.81431560285344 35.453 > 36 72 Cl 0.68665930307078 0.56157235665118 0.81431560285344 35.453 > 36 *73 Cl 0.62247140423415 0.36943710273684 0.39530999916593 35.453 > 37 74 Cl 0.62247140423415 0.86943710273684 0.39530999916593 35.453 > 37 75 Cl 0.37752859576585 0.11943710273684 0.10469000083407 35.453 > 38 76 Cl 0.37752859576585 0.61943710273684 0.10469000083407 35.453 > 38 77 Cl 0.37752859576585 0.13056289726316 0.60469000083407 35.453 > 39 78 Cl 0.37752859576585 0.63056289726316 0.60469000083407 35.453 > 39 79 Cl 0.62247140423415 0.38056289726316 0.89530999916593 35.453 > 40 80 Cl 0.62247140423415 0.88056289726316 0.89530999916593 35.453 > 40 *81 O 0.95399187369608 0.30644605730354 0.56416405128731 15.999 > 41 82 O 0.95399187369608 0.80644605730354 0.56416405128731 15.999 > 41 83 O 0.04600812630392 0.05644605730354 0.93583594871269 15.999 > 42 84 O 0.04600812630392 0.55644605730354 0.93583594871269 15.999 > 42 85 O 0.04600812630392 0.19355394269646 0.43583594871269 15.999 > 43 86 O 0.04600812630392 0.69355394269646 0.43583594871269 15.999 > 43 87 O 0.95399187369608 0.44355394269646 0.06416405128731 15.999 > 44 88 O 0.95399187369608 0.94355394269646 0.06416405128731 15.999 > 44 *89 O 0.83697664291998 0.32472698746144 0.18610755760385 15.999 > 45 90 O 0.83697664291998 0.82472698746144 0.18610755760385 15.999 > 45 91 O 0.16302335708002 0.07472698746144 0.31389244239615 15.999 > 46 92 O 0.16302335708002 0.57472698746144 0.31389244239615 15.999 > 46 93 O 0.16302335708002 0.17527301253856 0.81389244239615 15.999 > 47 94 O 0.16302335708002 0.67527301253856 0.81389244239615 15.999 > 47 95 O 0.83697664291998 0.42527301253856 0.68610755760385 15.999 > 48 96 O 0.83697664291998 0.92527301253856 0.68610755760385 15.999 > 48 *97 O 0.59890032613900 0.25750428921991 0.61743966068103 15.999 > 49 98 O 0.59890032613900 0.75750428921991 0.61743966068103 15.999 > 49 99 O 0.40109967386100 0.00750428921991 0.88256033931897 15.999 > 50 100 O 0.40109967386100 0.50750428921991 0.88256033931897 15.999 > 50 101 O 0.40109967386100 0.24249571078009 0.38256033931896 15.999 > 51 102 O 0.40109967386100 0.74249571078009 0.38256033931896 15.999 > 51 103 O 0.59890032613900 0.49249571078009 0.11743966068103 15.999 > 52 104 O 0.59890032613900 0.99249571078009 0.11743966068103 15.999 > 52 *105 O 0.55597359573721 0.19762577614138 0.94372330696307 15.999 > 53 106 O 0.55597359573721 0.69762577614138 0.94372330696307 15.999 > 53 107 O 0.44402640426279 0.44762577614138 0.55627669303693 15.999 > 54 108 O 0.44402640426279 0.94762577614138 0.55627669303693 15.999 > 54 109 O 0.44402640426279 0.30237422385862 0.05627669303693 15.999 > 55 110 O 0.44402640426279 0.80237422385862 0.05627669303693 15.999 > 55 111 O 0.55597359573721 0.05237422385862 0.44372330696307 15.999 > 56 112 O 0.55597359573721 0.55237422385862 0.44372330696307 15.999 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.9548274 0.0000000 -0.0084126 0.0000000 6.3003115 0.0000000 -0.0084103 0.0000000 6.3473191 -------------------------- Born effective charges -------------------------- 1 Hg 2.5809393 -0.2216339 -0.1106239 -0.0316422 2.8206092 0.0978142 0.0009732 0.1160692 2.4611914 2 Hg 2.5809393 0.2216339 -0.1106239 0.0316422 2.8206092 -0.0978142 0.0009732 -0.1160692 2.4611914 3 Hg 2.5809393 -0.2216339 -0.1106239 -0.0316422 2.8206092 0.0978142 0.0009732 0.1160692 2.4611914 4 Hg 2.5809393 0.2216339 -0.1106239 0.0316422 2.8206092 -0.0978142 0.0009732 -0.1160692 2.4611914 5 Hg 1.9274617 0.1727081 -0.2247937 0.1426007 1.8475753 -0.2216208 -0.2836290 -0.1840966 2.9155140 6 Hg 1.9274617 -0.1727081 -0.2247937 -0.1426007 1.8475753 0.2216208 -0.2836290 0.1840966 2.9155140 7 Hg 1.9274617 0.1727081 -0.2247937 0.1426007 1.8475753 -0.2216208 -0.2836290 -0.1840966 2.9155140 8 Hg 1.9274617 -0.1727081 -0.2247937 -0.1426007 1.8475753 0.2216208 -0.2836290 0.1840966 2.9155140 9 Hg 1.8190292 0.2010166 0.3189760 0.3793624 2.1644052 0.3709547 0.5729276 0.3920213 2.4408905 10 Hg 1.8190292 -0.2010166 0.3189760 -0.3793624 2.1644052 -0.3709547 0.5729276 -0.3920213 2.4408905 11 Hg 1.8190292 0.2010166 0.3189760 0.3793624 2.1644052 0.3709547 0.5729276 0.3920213 2.4408905 12 Hg 1.8190292 -0.2010166 0.3189760 -0.3793624 2.1644052 -0.3709547 0.5729276 -0.3920213 2.4408905 13 Hg 2.6946315 0.1157388 -0.0075528 0.4035328 2.4545397 -0.1153737 -0.2107961 0.0572276 2.1641625 14 Hg 2.6946315 -0.1157388 -0.0075528 -0.4035328 2.4545397 0.1153737 -0.2107961 -0.0572276 2.1641625 15 Hg 2.6946315 0.1157388 -0.0075528 0.4035328 2.4545397 -0.1153737 -0.2107961 0.0572276 2.1641625 16 Hg 2.6946315 -0.1157388 -0.0075528 -0.4035328 2.4545397 0.1153737 -0.2107961 -0.0572276 2.1641625 17 Hg 2.0890615 0.0473769 -0.0068475 0.0670474 1.8181841 0.2213648 -0.1130033 -0.2473082 2.9358457 18 Hg 2.0890615 -0.0473769 -0.0068475 -0.0670474 1.8181841 -0.2213648 -0.1130033 0.2473082 2.9358457 19 Hg 2.0890615 0.0473769 -0.0068475 0.0670474 1.8181841 0.2213648 -0.1130033 -0.2473082 2.9358457 20 Hg 2.0890615 -0.0473769 -0.0068475 -0.0670474 1.8181841 -0.2213648 -0.1130033 0.2473082 2.9358457 21 Hg 2.3057456 -0.4281768 0.1320404 -0.1539606 2.4459873 -0.0775673 0.0864153 -0.3581891 2.5220443 22 Hg 2.3057456 0.4281768 0.1320404 0.1539606 2.4459873 0.0775673 0.0864153 0.3581891 2.5220443 23 Hg 2.3057456 -0.4281768 0.1320404 -0.1539606 2.4459873 -0.0775673 0.0864153 -0.3581891 2.5220443 24 Hg 2.3057456 0.4281768 0.1320404 0.1539606 2.4459873 0.0775673 0.0864153 0.3581891 2.5220443 25 Cl -1.0325002 0.2673869 -0.1802084 0.1666504 -1.3525779 -0.0178177 -0.0082697 -0.1396301 -1.4619116 26 Cl -1.0325002 -0.2673869 -0.1802084 -0.1666504 -1.3525779 0.0178177 -0.0082697 0.1396301 -1.4619116 27 Cl -1.0325002 0.2673869 -0.1802084 0.1666504 -1.3525779 -0.0178177 -0.0082697 -0.1396301 -1.4619116 28 Cl -1.0325002 -0.2673869 -0.1802084 -0.1666504 -1.3525779 0.0178177 -0.0082697 0.1396301 -1.4619116 29 Cl -1.7189928 -0.1713688 -0.2642696 -0.1172002 -1.2906848 -0.1390882 -0.3406283 -0.0466506 -1.8082043 30 Cl -1.7189928 0.1713688 -0.2642696 0.1172002 -1.2906848 0.1390882 -0.3406283 0.0466506 -1.8082043 31 Cl -1.7189928 -0.1713688 -0.2642696 -0.1172002 -1.2906848 -0.1390882 -0.3406283 -0.0466506 -1.8082043 32 Cl -1.7189928 0.1713688 -0.2642696 0.1172002 -1.2906848 0.1390882 -0.3406283 0.0466506 -1.8082043 33 Cl -1.8931368 -0.1187533 0.2188566 -0.3135779 -1.6748099 0.2661023 0.3298333 0.2539213 -1.6184793 34 Cl -1.8931368 0.1187533 0.2188566 0.3135779 -1.6748099 -0.2661023 0.3298333 -0.2539213 -1.6184793 35 Cl -1.8931368 -0.1187533 0.2188566 -0.3135779 -1.6748099 0.2661023 0.3298333 0.2539213 -1.6184793 36 Cl -1.8931368 0.1187533 0.2188566 0.3135779 -1.6748099 -0.2661023 0.3298333 -0.2539213 -1.6184793 37 Cl -1.6727331 -0.2170877 -0.1338779 -0.1683064 -1.7359326 0.0178031 -0.1101816 -0.0433398 -1.6136457 38 Cl -1.6727331 0.2170877 -0.1338779 0.1683064 -1.7359326 -0.0178031 -0.1101816 0.0433398 -1.6136457 39 Cl -1.6727331 -0.2170877 -0.1338779 -0.1683064 -1.7359326 0.0178031 -0.1101816 -0.0433398 -1.6136457 40 Cl -1.6727331 0.2170877 -0.1338779 0.1683064 -1.7359326 -0.0178031 -0.1101816 0.0433398 -1.6136457 41 O -1.9894594 -0.1191623 0.2609613 0.1136754 -1.7768475 -0.6209594 0.1740051 -0.4580317 -2.2833170 42 O -1.9894594 0.1191623 0.2609613 -0.1136754 -1.7768475 0.6209594 0.1740051 0.4580317 -2.2833170 43 O -1.9894594 -0.1191623 0.2609613 0.1136754 -1.7768475 -0.6209594 0.1740051 -0.4580317 -2.2833170 44 O -1.9894594 0.1191623 0.2609613 -0.1136754 -1.7768475 0.6209594 0.1740051 0.4580317 -2.2833170 45 O -1.6714420 -0.5721430 -0.2698647 -0.5075692 -1.8851214 0.2195527 -0.0496071 0.1998007 -2.2042510 46 O -1.6714420 0.5721430 -0.2698647 0.5075692 -1.8851214 -0.2195527 -0.0496071 -0.1998007 -2.2042510 47 O -1.6714420 -0.5721430 -0.2698647 -0.5075692 -1.8851214 0.2195527 -0.0496071 0.1998007 -2.2042510 48 O -1.6714420 0.5721430 -0.2698647 0.5075692 -1.8851214 -0.2195527 -0.0496071 -0.1998007 -2.2042510 49 O -2.0988868 -0.1493739 0.2546003 -0.3905027 -1.7693918 0.2044991 -0.0034108 -0.0578239 -2.0741057 50 O -2.0988868 0.1493739 0.2546003 0.3905027 -1.7693918 -0.2044991 -0.0034108 0.0578239 -2.0741057 51 O -2.0988868 -0.1493739 0.2546003 -0.3905027 -1.7693918 0.2044991 -0.0034108 -0.0578239 -2.0741057 52 O -2.0988868 0.1493739 0.2546003 0.3905027 -1.7693918 -0.2044991 -0.0034108 0.0578239 -2.0741057 53 O -1.3397176 0.0754683 0.0126039 -0.2205982 -2.0659350 -0.0457795 -0.0446286 -0.1172252 -2.3757339 54 O -1.3397176 -0.0754683 0.0126039 0.2205982 -2.0659350 0.0457795 -0.0446286 0.1172252 -2.3757339 55 O -1.3397176 0.0754683 0.0126039 -0.2205982 -2.0659350 -0.0457795 -0.0446286 -0.1172252 -2.3757339 56 O -1.3397176 -0.0754683 0.0126039 0.2205982 -2.0659350 0.0457795 -0.0446286 0.1172252 -2.3757339 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7182 Number of blocks in projector: 7182 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: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 233 eigenvectors found. (2) Block: 500 / 568 (2) 237 eigenvectors found. (2) Block: 568 / 568 (2) 63 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 551 eigenvectors found. (1) Complementary block size: 67 (1) Compute compressed projector. (1) Use standard solver. (1) 40 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. Tree of FC basis block matrices: - (7182, 7057), data: False |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1568, 1541), data: False |-- (1568, 40), data: (1568, 67) @ (67, 40) |-- (568, 551), data: False |-- (568, 18), data: (568, 35) @ (35, 18) |-- (68, 63), data: True |-- (250, 237), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 1680 - Time: 2.051 Solver_block: 200 / 1680 - Time: 2.865 Solver_block: 300 / 1680 - Time: 2.164 Solver_block: 400 / 1680 - Time: 1.925 Solver_block: 500 / 1680 - Time: 1.861 Solver_block: 600 / 1680 - Time: 2.717 Solver_block: 700 / 1680 - Time: 2.019 Solver_block: 800 / 1680 - Time: 2.282 Solver_block: 900 / 1680 - Time: 2.504 Solver_block: 1000 / 1680 - Time: 1.661 Solver_block: 1100 / 1680 - Time: 1.902 Solver_block: 1200 / 1680 - Time: 1.656 Solver_block: 1300 / 1680 - Time: 1.967 Solver_block: 1400 / 1680 - Time: 1.926 Solver_block: 1500 / 1680 - Time: 1.730 Solver_block: 1600 / 1680 - Time: 1.991 Solver_block: 1680 / 1680 - Time: 1.462 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 35.853 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7182 Number of blocks in projector: 7182 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: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 233 eigenvectors found. (2) Block: 500 / 568 (2) 237 eigenvectors found. (2) Block: 568 / 568 (2) 63 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 551 eigenvectors found. (1) Complementary block size: 67 (1) Compute compressed projector. (1) Use standard solver. (1) 40 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. Tree of FC basis block matrices: - (7182, 7057), data: False |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1568, 1541), data: False |-- (1568, 40), data: (1568, 67) @ (67, 40) |-- (568, 551), data: False |-- (568, 18), data: (568, 35) @ (35, 18) |-- (68, 63), data: True |-- (250, 237), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True 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 2026-01-08 09:58:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:58:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.739692212239007 0.000000000000000 0.000000000000000 b 0.000000000000000 9.400777260000000 0.000000000000000 c -3.817312638223639 0.000000000000000 11.020920930216908 Atomic positions (fractional): 1 Hg 0.57749332507314 0.32903113744622 0.49349331032491 200.590 2 Hg 0.42250667492686 0.82903113744622 0.00650668967509 200.590 3 Hg 0.42250667492686 0.67096886255378 0.50650668967509 200.590 4 Hg 0.57749332507314 0.17096886255378 0.99349331032491 200.590 5 Hg 0.57274277774943 0.44891674840672 0.77750600308384 200.590 6 Hg 0.42725722225057 0.94891674840672 0.72249399691616 200.590 7 Hg 0.42725722225057 0.55108325159328 0.22249399691616 200.590 8 Hg 0.57274277774943 0.05108325159328 0.27750600308384 200.590 9 Hg 0.69274448909014 0.51888372484191 0.07585585300554 200.590 10 Hg 0.30725551090986 0.01888372484191 0.42414414699446 200.590 11 Hg 0.30725551090986 0.48111627515809 0.92414414699446 200.590 12 Hg 0.69274448909014 0.98111627515809 0.57585585300554 200.590 13 Hg 0.78186550006180 0.60178954339972 0.61785228510405 200.590 14 Hg 0.21813449993820 0.10178954339972 0.88214771489595 200.590 15 Hg 0.21813449993820 0.39821045660028 0.38214771489595 200.590 16 Hg 0.78186550006180 0.89821045660028 0.11785228510405 200.590 17 Hg 0.89035457577391 0.61024894310807 0.37153988510527 200.590 18 Hg 0.10964542422609 0.11024894310807 0.12846011489473 200.590 19 Hg 0.10964542422609 0.38975105689193 0.62846011489473 200.590 20 Hg 0.89035457577391 0.88975105689193 0.87153988510527 200.590 21 Hg 0.95372081238577 0.30969277291395 0.86875591685528 200.590 22 Hg 0.04627918761423 0.80969277291395 0.63124408314472 200.590 23 Hg 0.04627918761423 0.69030722708605 0.13124408314472 200.590 24 Hg 0.95372081238577 0.19030722708605 0.36875591685529 200.590 25 Cl 0.86137215061862 0.53877975377158 0.87475617832919 35.453 26 Cl 0.13862784938139 0.03877975377158 0.62524382167081 35.453 27 Cl 0.13862784938139 0.46122024622842 0.12524382167081 35.453 28 Cl 0.86137215061862 0.96122024622842 0.37475617832919 35.453 29 Cl 0.85191742111816 0.27098767795091 0.62378002467396 35.453 30 Cl 0.14808257888184 0.77098767795090 0.87621997532604 35.453 31 Cl 0.14808257888184 0.72901232204910 0.37621997532604 35.453 32 Cl 0.85191742111816 0.22901232204909 0.12378002467396 35.453 33 Cl 0.68665930307078 0.37685528669763 0.31431560285345 35.453 34 Cl 0.31334069692922 0.87685528669763 0.18568439714655 35.453 35 Cl 0.31334069692922 0.62314471330237 0.68568439714656 35.453 36 Cl 0.68665930307078 0.12314471330237 0.81431560285344 35.453 37 Cl 0.62247140423415 0.73887420547367 0.39530999916593 35.453 38 Cl 0.37752859576585 0.23887420547367 0.10469000083407 35.453 39 Cl 0.37752859576585 0.26112579452633 0.60469000083407 35.453 40 Cl 0.62247140423415 0.76112579452633 0.89530999916593 35.453 41 O 0.95399187369608 0.61289211460708 0.56416405128731 15.999 42 O 0.04600812630392 0.11289211460708 0.93583594871269 15.999 43 O 0.04600812630392 0.38710788539292 0.43583594871269 15.999 44 O 0.95399187369608 0.88710788539292 0.06416405128731 15.999 45 O 0.83697664291998 0.64945397492288 0.18610755760385 15.999 46 O 0.16302335708002 0.14945397492288 0.31389244239615 15.999 47 O 0.16302335708002 0.35054602507712 0.81389244239615 15.999 48 O 0.83697664291998 0.85054602507712 0.68610755760385 15.999 49 O 0.59890032613900 0.51500857843981 0.61743966068103 15.999 50 O 0.40109967386100 0.01500857843981 0.88256033931897 15.999 51 O 0.40109967386100 0.48499142156019 0.38256033931896 15.999 52 O 0.59890032613900 0.98499142156019 0.11743966068103 15.999 53 O 0.55597359573721 0.39525155228277 0.94372330696307 15.999 54 O 0.44402640426279 0.89525155228277 0.55627669303693 15.999 55 O 0.44402640426279 0.60474844771723 0.05627669303693 15.999 56 O 0.55597359573721 0.10474844771723 0.44372330696307 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.739692212239007 0.000000000000000 0.000000000000000 b 0.000000000000000 18.801554520000000 0.000000000000000 c -3.817312638223639 0.000000000000000 11.020920930216908 Atomic positions (fractional): 1 Hg 0.57749332507314 0.16451556872311 0.49349331032491 200.590 > 1 2 Hg 0.57749332507314 0.66451556872311 0.49349331032491 200.590 > 1 3 Hg 0.42250667492686 0.41451556872311 0.00650668967509 200.590 > 3 4 Hg 0.42250667492686 0.91451556872311 0.00650668967509 200.590 > 3 5 Hg 0.42250667492686 0.33548443127689 0.50650668967509 200.590 > 5 6 Hg 0.42250667492686 0.83548443127689 0.50650668967509 200.590 > 5 7 Hg 0.57749332507314 0.08548443127689 0.99349331032491 200.590 > 7 8 Hg 0.57749332507314 0.58548443127689 0.99349331032491 200.590 > 7 9 Hg 0.57274277774943 0.22445837420336 0.77750600308384 200.590 > 9 10 Hg 0.57274277774943 0.72445837420336 0.77750600308384 200.590 > 9 11 Hg 0.42725722225057 0.47445837420336 0.72249399691616 200.590 > 11 12 Hg 0.42725722225057 0.97445837420336 0.72249399691616 200.590 > 11 13 Hg 0.42725722225057 0.27554162579664 0.22249399691616 200.590 > 13 14 Hg 0.42725722225057 0.77554162579664 0.22249399691616 200.590 > 13 15 Hg 0.57274277774943 0.02554162579664 0.27750600308384 200.590 > 15 16 Hg 0.57274277774943 0.52554162579664 0.27750600308384 200.590 > 15 17 Hg 0.69274448909014 0.25944186242096 0.07585585300554 200.590 > 17 18 Hg 0.69274448909014 0.75944186242096 0.07585585300554 200.590 > 17 19 Hg 0.30725551090986 0.00944186242096 0.42414414699446 200.590 > 19 20 Hg 0.30725551090986 0.50944186242096 0.42414414699446 200.590 > 19 21 Hg 0.30725551090986 0.24055813757905 0.92414414699446 200.590 > 21 22 Hg 0.30725551090986 0.74055813757904 0.92414414699446 200.590 > 21 23 Hg 0.69274448909014 0.49055813757904 0.57585585300554 200.590 > 23 24 Hg 0.69274448909014 0.99055813757904 0.57585585300554 200.590 > 23 25 Hg 0.78186550006180 0.30089477169986 0.61785228510405 200.590 > 25 26 Hg 0.78186550006180 0.80089477169986 0.61785228510405 200.590 > 25 27 Hg 0.21813449993820 0.05089477169986 0.88214771489595 200.590 > 27 28 Hg 0.21813449993820 0.55089477169986 0.88214771489595 200.590 > 27 29 Hg 0.21813449993820 0.19910522830014 0.38214771489595 200.590 > 29 30 Hg 0.21813449993820 0.69910522830014 0.38214771489595 200.590 > 29 31 Hg 0.78186550006180 0.44910522830014 0.11785228510405 200.590 > 31 32 Hg 0.78186550006180 0.94910522830014 0.11785228510405 200.590 > 31 33 Hg 0.89035457577391 0.30512447155404 0.37153988510527 200.590 > 33 34 Hg 0.89035457577391 0.80512447155404 0.37153988510527 200.590 > 33 35 Hg 0.10964542422609 0.05512447155404 0.12846011489473 200.590 > 35 36 Hg 0.10964542422609 0.55512447155404 0.12846011489473 200.590 > 35 37 Hg 0.10964542422609 0.19487552844596 0.62846011489473 200.590 > 37 38 Hg 0.10964542422609 0.69487552844596 0.62846011489473 200.590 > 37 39 Hg 0.89035457577391 0.44487552844596 0.87153988510527 200.590 > 39 40 Hg 0.89035457577391 0.94487552844596 0.87153988510527 200.590 > 39 41 Hg 0.95372081238577 0.15484638645697 0.86875591685528 200.590 > 41 42 Hg 0.95372081238577 0.65484638645697 0.86875591685528 200.590 > 41 43 Hg 0.04627918761423 0.40484638645697 0.63124408314472 200.590 > 43 44 Hg 0.04627918761423 0.90484638645697 0.63124408314472 200.590 > 43 45 Hg 0.04627918761423 0.34515361354303 0.13124408314472 200.590 > 45 46 Hg 0.04627918761423 0.84515361354303 0.13124408314472 200.590 > 45 47 Hg 0.95372081238577 0.09515361354303 0.36875591685529 200.590 > 47 48 Hg 0.95372081238577 0.59515361354303 0.36875591685529 200.590 > 47 49 Cl 0.86137215061862 0.26938987688579 0.87475617832919 35.453 > 49 50 Cl 0.86137215061862 0.76938987688579 0.87475617832919 35.453 > 49 51 Cl 0.13862784938139 0.01938987688579 0.62524382167081 35.453 > 51 52 Cl 0.13862784938139 0.51938987688579 0.62524382167081 35.453 > 51 53 Cl 0.13862784938139 0.23061012311421 0.12524382167081 35.453 > 53 54 Cl 0.13862784938139 0.73061012311421 0.12524382167081 35.453 > 53 55 Cl 0.86137215061862 0.48061012311421 0.37475617832919 35.453 > 55 56 Cl 0.86137215061862 0.98061012311421 0.37475617832919 35.453 > 55 57 Cl 0.85191742111816 0.13549383897545 0.62378002467396 35.453 > 57 58 Cl 0.85191742111816 0.63549383897545 0.62378002467396 35.453 > 57 59 Cl 0.14808257888184 0.38549383897545 0.87621997532604 35.453 > 59 60 Cl 0.14808257888184 0.88549383897545 0.87621997532604 35.453 > 59 61 Cl 0.14808257888184 0.36450616102455 0.37621997532604 35.453 > 61 62 Cl 0.14808257888184 0.86450616102455 0.37621997532604 35.453 > 61 63 Cl 0.85191742111816 0.11450616102455 0.12378002467396 35.453 > 63 64 Cl 0.85191742111816 0.61450616102455 0.12378002467396 35.453 > 63 65 Cl 0.68665930307078 0.18842764334882 0.31431560285345 35.453 > 65 66 Cl 0.68665930307078 0.68842764334882 0.31431560285345 35.453 > 65 67 Cl 0.31334069692922 0.43842764334882 0.18568439714655 35.453 > 67 68 Cl 0.31334069692922 0.93842764334882 0.18568439714655 35.453 > 67 69 Cl 0.31334069692922 0.31157235665118 0.68568439714656 35.453 > 69 70 Cl 0.31334069692922 0.81157235665118 0.68568439714656 35.453 > 69 71 Cl 0.68665930307078 0.06157235665118 0.81431560285344 35.453 > 71 72 Cl 0.68665930307078 0.56157235665118 0.81431560285344 35.453 > 71 73 Cl 0.62247140423415 0.36943710273684 0.39530999916593 35.453 > 73 74 Cl 0.62247140423415 0.86943710273684 0.39530999916593 35.453 > 73 75 Cl 0.37752859576585 0.11943710273684 0.10469000083407 35.453 > 75 76 Cl 0.37752859576585 0.61943710273684 0.10469000083407 35.453 > 75 77 Cl 0.37752859576585 0.13056289726316 0.60469000083407 35.453 > 77 78 Cl 0.37752859576585 0.63056289726316 0.60469000083407 35.453 > 77 79 Cl 0.62247140423415 0.38056289726316 0.89530999916593 35.453 > 79 80 Cl 0.62247140423415 0.88056289726316 0.89530999916593 35.453 > 79 81 O 0.95399187369608 0.30644605730354 0.56416405128731 15.999 > 81 82 O 0.95399187369608 0.80644605730354 0.56416405128731 15.999 > 81 83 O 0.04600812630392 0.05644605730354 0.93583594871269 15.999 > 83 84 O 0.04600812630392 0.55644605730354 0.93583594871269 15.999 > 83 85 O 0.04600812630392 0.19355394269646 0.43583594871269 15.999 > 85 86 O 0.04600812630392 0.69355394269646 0.43583594871269 15.999 > 85 87 O 0.95399187369608 0.44355394269646 0.06416405128731 15.999 > 87 88 O 0.95399187369608 0.94355394269646 0.06416405128731 15.999 > 87 89 O 0.83697664291998 0.32472698746144 0.18610755760385 15.999 > 89 90 O 0.83697664291998 0.82472698746144 0.18610755760385 15.999 > 89 91 O 0.16302335708002 0.07472698746144 0.31389244239615 15.999 > 91 92 O 0.16302335708002 0.57472698746144 0.31389244239615 15.999 > 91 93 O 0.16302335708002 0.17527301253856 0.81389244239615 15.999 > 93 94 O 0.16302335708002 0.67527301253856 0.81389244239615 15.999 > 93 95 O 0.83697664291998 0.42527301253856 0.68610755760385 15.999 > 95 96 O 0.83697664291998 0.92527301253856 0.68610755760385 15.999 > 95 97 O 0.59890032613900 0.25750428921991 0.61743966068103 15.999 > 97 98 O 0.59890032613900 0.75750428921991 0.61743966068103 15.999 > 97 99 O 0.40109967386100 0.00750428921991 0.88256033931897 15.999 > 99 100 O 0.40109967386100 0.50750428921991 0.88256033931897 15.999 > 99 101 O 0.40109967386100 0.24249571078009 0.38256033931896 15.999 > 101 102 O 0.40109967386100 0.74249571078009 0.38256033931896 15.999 > 101 103 O 0.59890032613900 0.49249571078009 0.11743966068103 15.999 > 103 104 O 0.59890032613900 0.99249571078009 0.11743966068103 15.999 > 103 105 O 0.55597359573721 0.19762577614138 0.94372330696307 15.999 > 105 106 O 0.55597359573721 0.69762577614138 0.94372330696307 15.999 > 105 107 O 0.44402640426279 0.44762577614138 0.55627669303693 15.999 > 107 108 O 0.44402640426279 0.94762577614138 0.55627669303693 15.999 > 107 109 O 0.44402640426279 0.30237422385862 0.05627669303693 15.999 > 109 110 O 0.44402640426279 0.80237422385862 0.05627669303693 15.999 > 109 111 O 0.55597359573721 0.05237422385862 0.44372330696307 15.999 > 111 112 O 0.55597359573721 0.55237422385862 0.44372330696307 15.999 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.9548274 0.0000000 -0.0084126 0.0000000 6.3003115 0.0000000 -0.0084103 0.0000000 6.3473191 -------------------------- Born effective charges -------------------------- 1 Hg 2.5809393 -0.2216339 -0.1106239 -0.0316422 2.8206092 0.0978142 0.0009732 0.1160692 2.4611914 2 Hg 2.5809393 0.2216339 -0.1106239 0.0316422 2.8206092 -0.0978142 0.0009732 -0.1160692 2.4611914 3 Hg 2.5809393 -0.2216339 -0.1106239 -0.0316422 2.8206092 0.0978142 0.0009732 0.1160692 2.4611914 4 Hg 2.5809393 0.2216339 -0.1106239 0.0316422 2.8206092 -0.0978142 0.0009732 -0.1160692 2.4611914 5 Hg 1.9274617 0.1727081 -0.2247937 0.1426007 1.8475753 -0.2216208 -0.2836290 -0.1840966 2.9155140 6 Hg 1.9274617 -0.1727081 -0.2247937 -0.1426007 1.8475753 0.2216208 -0.2836290 0.1840966 2.9155140 7 Hg 1.9274617 0.1727081 -0.2247937 0.1426007 1.8475753 -0.2216208 -0.2836290 -0.1840966 2.9155140 8 Hg 1.9274617 -0.1727081 -0.2247937 -0.1426007 1.8475753 0.2216208 -0.2836290 0.1840966 2.9155140 9 Hg 1.8190292 0.2010166 0.3189760 0.3793624 2.1644052 0.3709547 0.5729276 0.3920213 2.4408905 10 Hg 1.8190292 -0.2010166 0.3189760 -0.3793624 2.1644052 -0.3709547 0.5729276 -0.3920213 2.4408905 11 Hg 1.8190292 0.2010166 0.3189760 0.3793624 2.1644052 0.3709547 0.5729276 0.3920213 2.4408905 12 Hg 1.8190292 -0.2010166 0.3189760 -0.3793624 2.1644052 -0.3709547 0.5729276 -0.3920213 2.4408905 13 Hg 2.6946315 0.1157388 -0.0075528 0.4035328 2.4545397 -0.1153737 -0.2107961 0.0572276 2.1641625 14 Hg 2.6946315 -0.1157388 -0.0075528 -0.4035328 2.4545397 0.1153737 -0.2107961 -0.0572276 2.1641625 15 Hg 2.6946315 0.1157388 -0.0075528 0.4035328 2.4545397 -0.1153737 -0.2107961 0.0572276 2.1641625 16 Hg 2.6946315 -0.1157388 -0.0075528 -0.4035328 2.4545397 0.1153737 -0.2107961 -0.0572276 2.1641625 17 Hg 2.0890615 0.0473769 -0.0068475 0.0670474 1.8181841 0.2213648 -0.1130033 -0.2473082 2.9358457 18 Hg 2.0890615 -0.0473769 -0.0068475 -0.0670474 1.8181841 -0.2213648 -0.1130033 0.2473082 2.9358457 19 Hg 2.0890615 0.0473769 -0.0068475 0.0670474 1.8181841 0.2213648 -0.1130033 -0.2473082 2.9358457 20 Hg 2.0890615 -0.0473769 -0.0068475 -0.0670474 1.8181841 -0.2213648 -0.1130033 0.2473082 2.9358457 21 Hg 2.3057456 -0.4281768 0.1320404 -0.1539606 2.4459873 -0.0775673 0.0864153 -0.3581891 2.5220443 22 Hg 2.3057456 0.4281768 0.1320404 0.1539606 2.4459873 0.0775673 0.0864153 0.3581891 2.5220443 23 Hg 2.3057456 -0.4281768 0.1320404 -0.1539606 2.4459873 -0.0775673 0.0864153 -0.3581891 2.5220443 24 Hg 2.3057456 0.4281768 0.1320404 0.1539606 2.4459873 0.0775673 0.0864153 0.3581891 2.5220443 25 Cl -1.0325002 0.2673869 -0.1802084 0.1666504 -1.3525779 -0.0178177 -0.0082697 -0.1396301 -1.4619116 26 Cl -1.0325002 -0.2673869 -0.1802084 -0.1666504 -1.3525779 0.0178177 -0.0082697 0.1396301 -1.4619116 27 Cl -1.0325002 0.2673869 -0.1802084 0.1666504 -1.3525779 -0.0178177 -0.0082697 -0.1396301 -1.4619116 28 Cl -1.0325002 -0.2673869 -0.1802084 -0.1666504 -1.3525779 0.0178177 -0.0082697 0.1396301 -1.4619116 29 Cl -1.7189928 -0.1713688 -0.2642696 -0.1172002 -1.2906848 -0.1390882 -0.3406283 -0.0466506 -1.8082043 30 Cl -1.7189928 0.1713688 -0.2642696 0.1172002 -1.2906848 0.1390882 -0.3406283 0.0466506 -1.8082043 31 Cl -1.7189928 -0.1713688 -0.2642696 -0.1172002 -1.2906848 -0.1390882 -0.3406283 -0.0466506 -1.8082043 32 Cl -1.7189928 0.1713688 -0.2642696 0.1172002 -1.2906848 0.1390882 -0.3406283 0.0466506 -1.8082043 33 Cl -1.8931368 -0.1187533 0.2188566 -0.3135779 -1.6748099 0.2661023 0.3298333 0.2539213 -1.6184793 34 Cl -1.8931368 0.1187533 0.2188566 0.3135779 -1.6748099 -0.2661023 0.3298333 -0.2539213 -1.6184793 35 Cl -1.8931368 -0.1187533 0.2188566 -0.3135779 -1.6748099 0.2661023 0.3298333 0.2539213 -1.6184793 36 Cl -1.8931368 0.1187533 0.2188566 0.3135779 -1.6748099 -0.2661023 0.3298333 -0.2539213 -1.6184793 37 Cl -1.6727331 -0.2170877 -0.1338779 -0.1683064 -1.7359326 0.0178031 -0.1101816 -0.0433398 -1.6136457 38 Cl -1.6727331 0.2170877 -0.1338779 0.1683064 -1.7359326 -0.0178031 -0.1101816 0.0433398 -1.6136457 39 Cl -1.6727331 -0.2170877 -0.1338779 -0.1683064 -1.7359326 0.0178031 -0.1101816 -0.0433398 -1.6136457 40 Cl -1.6727331 0.2170877 -0.1338779 0.1683064 -1.7359326 -0.0178031 -0.1101816 0.0433398 -1.6136457 41 O -1.9894594 -0.1191623 0.2609613 0.1136754 -1.7768475 -0.6209594 0.1740051 -0.4580317 -2.2833170 42 O -1.9894594 0.1191623 0.2609613 -0.1136754 -1.7768475 0.6209594 0.1740051 0.4580317 -2.2833170 43 O -1.9894594 -0.1191623 0.2609613 0.1136754 -1.7768475 -0.6209594 0.1740051 -0.4580317 -2.2833170 44 O -1.9894594 0.1191623 0.2609613 -0.1136754 -1.7768475 0.6209594 0.1740051 0.4580317 -2.2833170 45 O -1.6714420 -0.5721430 -0.2698647 -0.5075692 -1.8851214 0.2195527 -0.0496071 0.1998007 -2.2042510 46 O -1.6714420 0.5721430 -0.2698647 0.5075692 -1.8851214 -0.2195527 -0.0496071 -0.1998007 -2.2042510 47 O -1.6714420 -0.5721430 -0.2698647 -0.5075692 -1.8851214 0.2195527 -0.0496071 0.1998007 -2.2042510 48 O -1.6714420 0.5721430 -0.2698647 0.5075692 -1.8851214 -0.2195527 -0.0496071 -0.1998007 -2.2042510 49 O -2.0988868 -0.1493739 0.2546003 -0.3905027 -1.7693918 0.2044991 -0.0034108 -0.0578239 -2.0741057 50 O -2.0988868 0.1493739 0.2546003 0.3905027 -1.7693918 -0.2044991 -0.0034108 0.0578239 -2.0741057 51 O -2.0988868 -0.1493739 0.2546003 -0.3905027 -1.7693918 0.2044991 -0.0034108 -0.0578239 -2.0741057 52 O -2.0988868 0.1493739 0.2546003 0.3905027 -1.7693918 -0.2044991 -0.0034108 0.0578239 -2.0741057 53 O -1.3397176 0.0754683 0.0126039 -0.2205982 -2.0659350 -0.0457795 -0.0446286 -0.1172252 -2.3757339 54 O -1.3397176 -0.0754683 0.0126039 0.2205982 -2.0659350 0.0457795 -0.0446286 0.1172252 -2.3757339 55 O -1.3397176 0.0754683 0.0126039 -0.2205982 -2.0659350 -0.0457795 -0.0446286 -0.1172252 -2.3757339 56 O -1.3397176 -0.0754683 0.0126039 0.2205982 -2.0659350 0.0457795 -0.0446286 0.1172252 -2.3757339 ---------------------------------------------------------------------------- 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] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] 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] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] 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] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] 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] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0033 0.0000 0.0094] [ 0.0033 0.0000 -0.0094] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:59:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:59:15]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.739692212239007 0.000000000000000 0.000000000000000 b 0.000000000000000 9.400777260000000 0.000000000000000 c -3.817312638223639 0.000000000000000 11.020920930216908 Atomic positions (fractional): 1 Hg 0.57749332507314 0.32903113744622 0.49349331032491 200.590 2 Hg 0.42250667492686 0.82903113744622 0.00650668967509 200.590 3 Hg 0.42250667492686 0.67096886255378 0.50650668967509 200.590 4 Hg 0.57749332507314 0.17096886255378 0.99349331032491 200.590 5 Hg 0.57274277774943 0.44891674840672 0.77750600308384 200.590 6 Hg 0.42725722225057 0.94891674840672 0.72249399691616 200.590 7 Hg 0.42725722225057 0.55108325159328 0.22249399691616 200.590 8 Hg 0.57274277774943 0.05108325159328 0.27750600308384 200.590 9 Hg 0.69274448909014 0.51888372484191 0.07585585300554 200.590 10 Hg 0.30725551090986 0.01888372484191 0.42414414699446 200.590 11 Hg 0.30725551090986 0.48111627515809 0.92414414699446 200.590 12 Hg 0.69274448909014 0.98111627515809 0.57585585300554 200.590 13 Hg 0.78186550006180 0.60178954339972 0.61785228510405 200.590 14 Hg 0.21813449993820 0.10178954339972 0.88214771489595 200.590 15 Hg 0.21813449993820 0.39821045660028 0.38214771489595 200.590 16 Hg 0.78186550006180 0.89821045660028 0.11785228510405 200.590 17 Hg 0.89035457577391 0.61024894310807 0.37153988510527 200.590 18 Hg 0.10964542422609 0.11024894310807 0.12846011489473 200.590 19 Hg 0.10964542422609 0.38975105689193 0.62846011489473 200.590 20 Hg 0.89035457577391 0.88975105689193 0.87153988510527 200.590 21 Hg 0.95372081238577 0.30969277291395 0.86875591685528 200.590 22 Hg 0.04627918761423 0.80969277291395 0.63124408314472 200.590 23 Hg 0.04627918761423 0.69030722708605 0.13124408314472 200.590 24 Hg 0.95372081238577 0.19030722708605 0.36875591685529 200.590 25 Cl 0.86137215061862 0.53877975377158 0.87475617832919 35.453 26 Cl 0.13862784938139 0.03877975377158 0.62524382167081 35.453 27 Cl 0.13862784938139 0.46122024622842 0.12524382167081 35.453 28 Cl 0.86137215061862 0.96122024622842 0.37475617832919 35.453 29 Cl 0.85191742111816 0.27098767795091 0.62378002467396 35.453 30 Cl 0.14808257888184 0.77098767795090 0.87621997532604 35.453 31 Cl 0.14808257888184 0.72901232204910 0.37621997532604 35.453 32 Cl 0.85191742111816 0.22901232204909 0.12378002467396 35.453 33 Cl 0.68665930307078 0.37685528669763 0.31431560285345 35.453 34 Cl 0.31334069692922 0.87685528669763 0.18568439714655 35.453 35 Cl 0.31334069692922 0.62314471330237 0.68568439714656 35.453 36 Cl 0.68665930307078 0.12314471330237 0.81431560285344 35.453 37 Cl 0.62247140423415 0.73887420547367 0.39530999916593 35.453 38 Cl 0.37752859576585 0.23887420547367 0.10469000083407 35.453 39 Cl 0.37752859576585 0.26112579452633 0.60469000083407 35.453 40 Cl 0.62247140423415 0.76112579452633 0.89530999916593 35.453 41 O 0.95399187369608 0.61289211460708 0.56416405128731 15.999 42 O 0.04600812630392 0.11289211460708 0.93583594871269 15.999 43 O 0.04600812630392 0.38710788539292 0.43583594871269 15.999 44 O 0.95399187369608 0.88710788539292 0.06416405128731 15.999 45 O 0.83697664291998 0.64945397492288 0.18610755760385 15.999 46 O 0.16302335708002 0.14945397492288 0.31389244239615 15.999 47 O 0.16302335708002 0.35054602507712 0.81389244239615 15.999 48 O 0.83697664291998 0.85054602507712 0.68610755760385 15.999 49 O 0.59890032613900 0.51500857843981 0.61743966068103 15.999 50 O 0.40109967386100 0.01500857843981 0.88256033931897 15.999 51 O 0.40109967386100 0.48499142156019 0.38256033931896 15.999 52 O 0.59890032613900 0.98499142156019 0.11743966068103 15.999 53 O 0.55597359573721 0.39525155228277 0.94372330696307 15.999 54 O 0.44402640426279 0.89525155228277 0.55627669303693 15.999 55 O 0.44402640426279 0.60474844771723 0.05627669303693 15.999 56 O 0.55597359573721 0.10474844771723 0.44372330696307 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.739692212239007 0.000000000000000 0.000000000000000 b 0.000000000000000 18.801554520000000 0.000000000000000 c -3.817312638223639 0.000000000000000 11.020920930216908 Atomic positions (fractional): 1 Hg 0.57749332507314 0.16451556872311 0.49349331032491 200.590 > 1 2 Hg 0.57749332507314 0.66451556872311 0.49349331032491 200.590 > 1 3 Hg 0.42250667492686 0.41451556872311 0.00650668967509 200.590 > 3 4 Hg 0.42250667492686 0.91451556872311 0.00650668967509 200.590 > 3 5 Hg 0.42250667492686 0.33548443127689 0.50650668967509 200.590 > 5 6 Hg 0.42250667492686 0.83548443127689 0.50650668967509 200.590 > 5 7 Hg 0.57749332507314 0.08548443127689 0.99349331032491 200.590 > 7 8 Hg 0.57749332507314 0.58548443127689 0.99349331032491 200.590 > 7 9 Hg 0.57274277774943 0.22445837420336 0.77750600308384 200.590 > 9 10 Hg 0.57274277774943 0.72445837420336 0.77750600308384 200.590 > 9 11 Hg 0.42725722225057 0.47445837420336 0.72249399691616 200.590 > 11 12 Hg 0.42725722225057 0.97445837420336 0.72249399691616 200.590 > 11 13 Hg 0.42725722225057 0.27554162579664 0.22249399691616 200.590 > 13 14 Hg 0.42725722225057 0.77554162579664 0.22249399691616 200.590 > 13 15 Hg 0.57274277774943 0.02554162579664 0.27750600308384 200.590 > 15 16 Hg 0.57274277774943 0.52554162579664 0.27750600308384 200.590 > 15 17 Hg 0.69274448909014 0.25944186242096 0.07585585300554 200.590 > 17 18 Hg 0.69274448909014 0.75944186242096 0.07585585300554 200.590 > 17 19 Hg 0.30725551090986 0.00944186242096 0.42414414699446 200.590 > 19 20 Hg 0.30725551090986 0.50944186242096 0.42414414699446 200.590 > 19 21 Hg 0.30725551090986 0.24055813757905 0.92414414699446 200.590 > 21 22 Hg 0.30725551090986 0.74055813757904 0.92414414699446 200.590 > 21 23 Hg 0.69274448909014 0.49055813757904 0.57585585300554 200.590 > 23 24 Hg 0.69274448909014 0.99055813757904 0.57585585300554 200.590 > 23 25 Hg 0.78186550006180 0.30089477169986 0.61785228510405 200.590 > 25 26 Hg 0.78186550006180 0.80089477169986 0.61785228510405 200.590 > 25 27 Hg 0.21813449993820 0.05089477169986 0.88214771489595 200.590 > 27 28 Hg 0.21813449993820 0.55089477169986 0.88214771489595 200.590 > 27 29 Hg 0.21813449993820 0.19910522830014 0.38214771489595 200.590 > 29 30 Hg 0.21813449993820 0.69910522830014 0.38214771489595 200.590 > 29 31 Hg 0.78186550006180 0.44910522830014 0.11785228510405 200.590 > 31 32 Hg 0.78186550006180 0.94910522830014 0.11785228510405 200.590 > 31 33 Hg 0.89035457577391 0.30512447155404 0.37153988510527 200.590 > 33 34 Hg 0.89035457577391 0.80512447155404 0.37153988510527 200.590 > 33 35 Hg 0.10964542422609 0.05512447155404 0.12846011489473 200.590 > 35 36 Hg 0.10964542422609 0.55512447155404 0.12846011489473 200.590 > 35 37 Hg 0.10964542422609 0.19487552844596 0.62846011489473 200.590 > 37 38 Hg 0.10964542422609 0.69487552844596 0.62846011489473 200.590 > 37 39 Hg 0.89035457577391 0.44487552844596 0.87153988510527 200.590 > 39 40 Hg 0.89035457577391 0.94487552844596 0.87153988510527 200.590 > 39 41 Hg 0.95372081238577 0.15484638645697 0.86875591685528 200.590 > 41 42 Hg 0.95372081238577 0.65484638645697 0.86875591685528 200.590 > 41 43 Hg 0.04627918761423 0.40484638645697 0.63124408314472 200.590 > 43 44 Hg 0.04627918761423 0.90484638645697 0.63124408314472 200.590 > 43 45 Hg 0.04627918761423 0.34515361354303 0.13124408314472 200.590 > 45 46 Hg 0.04627918761423 0.84515361354303 0.13124408314472 200.590 > 45 47 Hg 0.95372081238577 0.09515361354303 0.36875591685529 200.590 > 47 48 Hg 0.95372081238577 0.59515361354303 0.36875591685529 200.590 > 47 49 Cl 0.86137215061862 0.26938987688579 0.87475617832919 35.453 > 49 50 Cl 0.86137215061862 0.76938987688579 0.87475617832919 35.453 > 49 51 Cl 0.13862784938139 0.01938987688579 0.62524382167081 35.453 > 51 52 Cl 0.13862784938139 0.51938987688579 0.62524382167081 35.453 > 51 53 Cl 0.13862784938139 0.23061012311421 0.12524382167081 35.453 > 53 54 Cl 0.13862784938139 0.73061012311421 0.12524382167081 35.453 > 53 55 Cl 0.86137215061862 0.48061012311421 0.37475617832919 35.453 > 55 56 Cl 0.86137215061862 0.98061012311421 0.37475617832919 35.453 > 55 57 Cl 0.85191742111816 0.13549383897545 0.62378002467396 35.453 > 57 58 Cl 0.85191742111816 0.63549383897545 0.62378002467396 35.453 > 57 59 Cl 0.14808257888184 0.38549383897545 0.87621997532604 35.453 > 59 60 Cl 0.14808257888184 0.88549383897545 0.87621997532604 35.453 > 59 61 Cl 0.14808257888184 0.36450616102455 0.37621997532604 35.453 > 61 62 Cl 0.14808257888184 0.86450616102455 0.37621997532604 35.453 > 61 63 Cl 0.85191742111816 0.11450616102455 0.12378002467396 35.453 > 63 64 Cl 0.85191742111816 0.61450616102455 0.12378002467396 35.453 > 63 65 Cl 0.68665930307078 0.18842764334882 0.31431560285345 35.453 > 65 66 Cl 0.68665930307078 0.68842764334882 0.31431560285345 35.453 > 65 67 Cl 0.31334069692922 0.43842764334882 0.18568439714655 35.453 > 67 68 Cl 0.31334069692922 0.93842764334882 0.18568439714655 35.453 > 67 69 Cl 0.31334069692922 0.31157235665118 0.68568439714656 35.453 > 69 70 Cl 0.31334069692922 0.81157235665118 0.68568439714656 35.453 > 69 71 Cl 0.68665930307078 0.06157235665118 0.81431560285344 35.453 > 71 72 Cl 0.68665930307078 0.56157235665118 0.81431560285344 35.453 > 71 73 Cl 0.62247140423415 0.36943710273684 0.39530999916593 35.453 > 73 74 Cl 0.62247140423415 0.86943710273684 0.39530999916593 35.453 > 73 75 Cl 0.37752859576585 0.11943710273684 0.10469000083407 35.453 > 75 76 Cl 0.37752859576585 0.61943710273684 0.10469000083407 35.453 > 75 77 Cl 0.37752859576585 0.13056289726316 0.60469000083407 35.453 > 77 78 Cl 0.37752859576585 0.63056289726316 0.60469000083407 35.453 > 77 79 Cl 0.62247140423415 0.38056289726316 0.89530999916593 35.453 > 79 80 Cl 0.62247140423415 0.88056289726316 0.89530999916593 35.453 > 79 81 O 0.95399187369608 0.30644605730354 0.56416405128731 15.999 > 81 82 O 0.95399187369608 0.80644605730354 0.56416405128731 15.999 > 81 83 O 0.04600812630392 0.05644605730354 0.93583594871269 15.999 > 83 84 O 0.04600812630392 0.55644605730354 0.93583594871269 15.999 > 83 85 O 0.04600812630392 0.19355394269646 0.43583594871269 15.999 > 85 86 O 0.04600812630392 0.69355394269646 0.43583594871269 15.999 > 85 87 O 0.95399187369608 0.44355394269646 0.06416405128731 15.999 > 87 88 O 0.95399187369608 0.94355394269646 0.06416405128731 15.999 > 87 89 O 0.83697664291998 0.32472698746144 0.18610755760385 15.999 > 89 90 O 0.83697664291998 0.82472698746144 0.18610755760385 15.999 > 89 91 O 0.16302335708002 0.07472698746144 0.31389244239615 15.999 > 91 92 O 0.16302335708002 0.57472698746144 0.31389244239615 15.999 > 91 93 O 0.16302335708002 0.17527301253856 0.81389244239615 15.999 > 93 94 O 0.16302335708002 0.67527301253856 0.81389244239615 15.999 > 93 95 O 0.83697664291998 0.42527301253856 0.68610755760385 15.999 > 95 96 O 0.83697664291998 0.92527301253856 0.68610755760385 15.999 > 95 97 O 0.59890032613900 0.25750428921991 0.61743966068103 15.999 > 97 98 O 0.59890032613900 0.75750428921991 0.61743966068103 15.999 > 97 99 O 0.40109967386100 0.00750428921991 0.88256033931897 15.999 > 99 100 O 0.40109967386100 0.50750428921991 0.88256033931897 15.999 > 99 101 O 0.40109967386100 0.24249571078009 0.38256033931896 15.999 > 101 102 O 0.40109967386100 0.74249571078009 0.38256033931896 15.999 > 101 103 O 0.59890032613900 0.49249571078009 0.11743966068103 15.999 > 103 104 O 0.59890032613900 0.99249571078009 0.11743966068103 15.999 > 103 105 O 0.55597359573721 0.19762577614138 0.94372330696307 15.999 > 105 106 O 0.55597359573721 0.69762577614138 0.94372330696307 15.999 > 105 107 O 0.44402640426279 0.44762577614138 0.55627669303693 15.999 > 107 108 O 0.44402640426279 0.94762577614138 0.55627669303693 15.999 > 107 109 O 0.44402640426279 0.30237422385862 0.05627669303693 15.999 > 109 110 O 0.44402640426279 0.80237422385862 0.05627669303693 15.999 > 109 111 O 0.55597359573721 0.05237422385862 0.44372330696307 15.999 > 111 112 O 0.55597359573721 0.55237422385862 0.44372330696307 15.999 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.9548274 0.0000000 -0.0084126 0.0000000 6.3003115 0.0000000 -0.0084103 0.0000000 6.3473191 -------------------------- Born effective charges -------------------------- 1 Hg 2.5809393 -0.2216339 -0.1106239 -0.0316422 2.8206092 0.0978142 0.0009732 0.1160692 2.4611914 2 Hg 2.5809393 0.2216339 -0.1106239 0.0316422 2.8206092 -0.0978142 0.0009732 -0.1160692 2.4611914 3 Hg 2.5809393 -0.2216339 -0.1106239 -0.0316422 2.8206092 0.0978142 0.0009732 0.1160692 2.4611914 4 Hg 2.5809393 0.2216339 -0.1106239 0.0316422 2.8206092 -0.0978142 0.0009732 -0.1160692 2.4611914 5 Hg 1.9274617 0.1727081 -0.2247937 0.1426007 1.8475753 -0.2216208 -0.2836290 -0.1840966 2.9155140 6 Hg 1.9274617 -0.1727081 -0.2247937 -0.1426007 1.8475753 0.2216208 -0.2836290 0.1840966 2.9155140 7 Hg 1.9274617 0.1727081 -0.2247937 0.1426007 1.8475753 -0.2216208 -0.2836290 -0.1840966 2.9155140 8 Hg 1.9274617 -0.1727081 -0.2247937 -0.1426007 1.8475753 0.2216208 -0.2836290 0.1840966 2.9155140 9 Hg 1.8190292 0.2010166 0.3189760 0.3793624 2.1644052 0.3709547 0.5729276 0.3920213 2.4408905 10 Hg 1.8190292 -0.2010166 0.3189760 -0.3793624 2.1644052 -0.3709547 0.5729276 -0.3920213 2.4408905 11 Hg 1.8190292 0.2010166 0.3189760 0.3793624 2.1644052 0.3709547 0.5729276 0.3920213 2.4408905 12 Hg 1.8190292 -0.2010166 0.3189760 -0.3793624 2.1644052 -0.3709547 0.5729276 -0.3920213 2.4408905 13 Hg 2.6946315 0.1157388 -0.0075528 0.4035328 2.4545397 -0.1153737 -0.2107961 0.0572276 2.1641625 14 Hg 2.6946315 -0.1157388 -0.0075528 -0.4035328 2.4545397 0.1153737 -0.2107961 -0.0572276 2.1641625 15 Hg 2.6946315 0.1157388 -0.0075528 0.4035328 2.4545397 -0.1153737 -0.2107961 0.0572276 2.1641625 16 Hg 2.6946315 -0.1157388 -0.0075528 -0.4035328 2.4545397 0.1153737 -0.2107961 -0.0572276 2.1641625 17 Hg 2.0890615 0.0473769 -0.0068475 0.0670474 1.8181841 0.2213648 -0.1130033 -0.2473082 2.9358457 18 Hg 2.0890615 -0.0473769 -0.0068475 -0.0670474 1.8181841 -0.2213648 -0.1130033 0.2473082 2.9358457 19 Hg 2.0890615 0.0473769 -0.0068475 0.0670474 1.8181841 0.2213648 -0.1130033 -0.2473082 2.9358457 20 Hg 2.0890615 -0.0473769 -0.0068475 -0.0670474 1.8181841 -0.2213648 -0.1130033 0.2473082 2.9358457 21 Hg 2.3057456 -0.4281768 0.1320404 -0.1539606 2.4459873 -0.0775673 0.0864153 -0.3581891 2.5220443 22 Hg 2.3057456 0.4281768 0.1320404 0.1539606 2.4459873 0.0775673 0.0864153 0.3581891 2.5220443 23 Hg 2.3057456 -0.4281768 0.1320404 -0.1539606 2.4459873 -0.0775673 0.0864153 -0.3581891 2.5220443 24 Hg 2.3057456 0.4281768 0.1320404 0.1539606 2.4459873 0.0775673 0.0864153 0.3581891 2.5220443 25 Cl -1.0325002 0.2673869 -0.1802084 0.1666504 -1.3525779 -0.0178177 -0.0082697 -0.1396301 -1.4619116 26 Cl -1.0325002 -0.2673869 -0.1802084 -0.1666504 -1.3525779 0.0178177 -0.0082697 0.1396301 -1.4619116 27 Cl -1.0325002 0.2673869 -0.1802084 0.1666504 -1.3525779 -0.0178177 -0.0082697 -0.1396301 -1.4619116 28 Cl -1.0325002 -0.2673869 -0.1802084 -0.1666504 -1.3525779 0.0178177 -0.0082697 0.1396301 -1.4619116 29 Cl -1.7189928 -0.1713688 -0.2642696 -0.1172002 -1.2906848 -0.1390882 -0.3406283 -0.0466506 -1.8082043 30 Cl -1.7189928 0.1713688 -0.2642696 0.1172002 -1.2906848 0.1390882 -0.3406283 0.0466506 -1.8082043 31 Cl -1.7189928 -0.1713688 -0.2642696 -0.1172002 -1.2906848 -0.1390882 -0.3406283 -0.0466506 -1.8082043 32 Cl -1.7189928 0.1713688 -0.2642696 0.1172002 -1.2906848 0.1390882 -0.3406283 0.0466506 -1.8082043 33 Cl -1.8931368 -0.1187533 0.2188566 -0.3135779 -1.6748099 0.2661023 0.3298333 0.2539213 -1.6184793 34 Cl -1.8931368 0.1187533 0.2188566 0.3135779 -1.6748099 -0.2661023 0.3298333 -0.2539213 -1.6184793 35 Cl -1.8931368 -0.1187533 0.2188566 -0.3135779 -1.6748099 0.2661023 0.3298333 0.2539213 -1.6184793 36 Cl -1.8931368 0.1187533 0.2188566 0.3135779 -1.6748099 -0.2661023 0.3298333 -0.2539213 -1.6184793 37 Cl -1.6727331 -0.2170877 -0.1338779 -0.1683064 -1.7359326 0.0178031 -0.1101816 -0.0433398 -1.6136457 38 Cl -1.6727331 0.2170877 -0.1338779 0.1683064 -1.7359326 -0.0178031 -0.1101816 0.0433398 -1.6136457 39 Cl -1.6727331 -0.2170877 -0.1338779 -0.1683064 -1.7359326 0.0178031 -0.1101816 -0.0433398 -1.6136457 40 Cl -1.6727331 0.2170877 -0.1338779 0.1683064 -1.7359326 -0.0178031 -0.1101816 0.0433398 -1.6136457 41 O -1.9894594 -0.1191623 0.2609613 0.1136754 -1.7768475 -0.6209594 0.1740051 -0.4580317 -2.2833170 42 O -1.9894594 0.1191623 0.2609613 -0.1136754 -1.7768475 0.6209594 0.1740051 0.4580317 -2.2833170 43 O -1.9894594 -0.1191623 0.2609613 0.1136754 -1.7768475 -0.6209594 0.1740051 -0.4580317 -2.2833170 44 O -1.9894594 0.1191623 0.2609613 -0.1136754 -1.7768475 0.6209594 0.1740051 0.4580317 -2.2833170 45 O -1.6714420 -0.5721430 -0.2698647 -0.5075692 -1.8851214 0.2195527 -0.0496071 0.1998007 -2.2042510 46 O -1.6714420 0.5721430 -0.2698647 0.5075692 -1.8851214 -0.2195527 -0.0496071 -0.1998007 -2.2042510 47 O -1.6714420 -0.5721430 -0.2698647 -0.5075692 -1.8851214 0.2195527 -0.0496071 0.1998007 -2.2042510 48 O -1.6714420 0.5721430 -0.2698647 0.5075692 -1.8851214 -0.2195527 -0.0496071 -0.1998007 -2.2042510 49 O -2.0988868 -0.1493739 0.2546003 -0.3905027 -1.7693918 0.2044991 -0.0034108 -0.0578239 -2.0741057 50 O -2.0988868 0.1493739 0.2546003 0.3905027 -1.7693918 -0.2044991 -0.0034108 0.0578239 -2.0741057 51 O -2.0988868 -0.1493739 0.2546003 -0.3905027 -1.7693918 0.2044991 -0.0034108 -0.0578239 -2.0741057 52 O -2.0988868 0.1493739 0.2546003 0.3905027 -1.7693918 -0.2044991 -0.0034108 0.0578239 -2.0741057 53 O -1.3397176 0.0754683 0.0126039 -0.2205982 -2.0659350 -0.0457795 -0.0446286 -0.1172252 -2.3757339 54 O -1.3397176 -0.0754683 0.0126039 0.2205982 -2.0659350 0.0457795 -0.0446286 0.1172252 -2.3757339 55 O -1.3397176 0.0754683 0.0126039 -0.2205982 -2.0659350 -0.0457795 -0.0446286 -0.1172252 -2.3757339 56 O -1.3397176 -0.0754683 0.0126039 0.2205982 -2.0659350 0.0457795 -0.0446286 0.1172252 -2.3757339 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (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 ... [ 5 5 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.40, Number of G-points: 305, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/39) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 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 0.638 ( 0.000 0.000 0.000) 0.000 0.743 ( 0.000 0.000 0.000) 0.000 0.757 ( 0.000 0.000 0.000) 0.000 0.759 ( 0.000 0.000 0.000) 0.000 0.765 ( 0.000 0.000 0.000) 0.000 0.811 ( 0.000 0.000 0.000) 0.000 0.865 ( 0.000 0.000 0.000) 0.000 0.894 ( 0.000 0.000 0.000) 0.000 0.912 ( 0.000 0.000 0.000) 0.000 0.968 ( 0.000 0.000 0.000) 0.000 0.980 ( 0.000 0.000 0.000) 0.000 0.991 ( 0.000 0.000 0.000) 0.000 1.019 ( 0.000 0.000 0.000) 0.000 1.036 ( 0.000 0.000 0.000) 0.000 1.112 ( 0.000 0.000 0.000) 0.000 1.151 ( 0.000 0.000 0.000) 0.000 1.152 ( 0.000 0.000 0.000) 0.000 1.196 ( 0.000 0.000 0.000) 0.000 1.207 ( 0.000 0.000 0.000) 0.000 1.250 ( 0.000 0.000 0.000) 0.000 1.282 ( 0.000 0.000 0.000) 0.000 1.301 ( 0.000 0.000 0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.354 ( 0.000 0.000 0.000) 0.000 1.362 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.377 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.528 ( 0.000 0.000 0.000) 0.000 1.562 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.682 ( 0.000 0.000 0.000) 0.000 1.696 ( 0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.829 ( 0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 1.884 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 1.986 ( 0.000 0.000 0.000) 0.000 1.986 ( 0.000 0.000 0.000) 0.000 2.013 ( 0.000 0.000 0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.140 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.223 ( 0.000 0.000 0.000) 0.000 2.226 ( 0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.362 ( 0.000 0.000 0.000) 0.000 2.377 ( 0.000 0.000 0.000) 0.000 2.385 ( 0.000 0.000 0.000) 0.000 2.465 ( 0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.589 ( 0.000 0.000 0.000) 0.000 2.638 ( 0.000 0.000 0.000) 0.000 2.666 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.718 ( 0.000 0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.841 ( 0.000 0.000 0.000) 0.000 2.845 ( 0.000 0.000 0.000) 0.000 2.895 ( 0.000 0.000 0.000) 0.000 2.925 ( 0.000 0.000 0.000) 0.000 3.053 ( 0.000 0.000 0.000) 0.000 3.096 ( 0.000 0.000 0.000) 0.000 3.120 ( 0.000 0.000 0.000) 0.000 3.167 ( 0.000 0.000 0.000) 0.000 3.192 ( 0.000 0.000 0.000) 0.000 3.256 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.414 ( 0.000 0.000 0.000) 0.000 3.436 ( 0.000 0.000 0.000) 0.000 3.440 ( 0.000 0.000 0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.491 ( 0.000 0.000 0.000) 0.000 3.554 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.703 ( 0.000 0.000 0.000) 0.000 3.720 ( 0.000 0.000 0.000) 0.000 3.747 ( 0.000 0.000 0.000) 0.000 3.854 ( 0.000 0.000 0.000) 0.000 3.860 ( 0.000 0.000 0.000) 0.000 3.897 ( 0.000 0.000 0.000) 0.000 3.949 ( 0.000 0.000 0.000) 0.000 4.031 ( 0.000 0.000 0.000) 0.000 4.060 ( 0.000 0.000 0.000) 0.000 4.087 ( 0.000 0.000 0.000) 0.000 4.139 ( 0.000 0.000 0.000) 0.000 4.172 ( 0.000 0.000 0.000) 0.000 4.180 ( 0.000 0.000 0.000) 0.000 4.204 ( 0.000 0.000 0.000) 0.000 4.230 ( 0.000 0.000 0.000) 0.000 4.464 ( 0.000 0.000 0.000) 0.000 4.499 ( 0.000 0.000 0.000) 0.000 4.536 ( 0.000 0.000 0.000) 0.000 4.597 ( 0.000 0.000 0.000) 0.000 4.629 ( 0.000 0.000 0.000) 0.000 4.776 ( 0.000 0.000 0.000) 0.000 4.886 ( 0.000 0.000 0.000) 0.000 4.896 ( 0.000 0.000 0.000) 0.000 5.039 ( 0.000 0.000 0.000) 0.000 5.063 ( 0.000 0.000 0.000) 0.000 6.221 ( 0.000 0.000 0.000) 0.000 6.294 ( 0.000 0.000 0.000) 0.000 6.436 ( 0.000 0.000 0.000) 0.000 6.439 ( 0.000 0.000 0.000) 0.000 8.214 ( 0.000 0.000 0.000) 0.000 8.225 ( 0.000 0.000 0.000) 0.000 8.282 ( 0.000 0.000 0.000) 0.000 8.382 ( 0.000 0.000 0.000) 0.000 8.563 ( 0.000 0.000 0.000) 0.000 8.596 ( 0.000 0.000 0.000) 0.000 8.654 ( 0.000 0.000 0.000) 0.000 8.785 ( 0.000 0.000 0.000) 0.000 9.296 ( 0.000 0.000 0.000) 0.000 9.360 ( 0.000 0.000 0.000) 0.000 9.457 ( 0.000 0.000 0.000) 0.000 9.667 ( 0.000 0.000 0.000) 0.000 9.721 ( 0.000 0.000 0.000) 0.000 10.055 ( 0.000 0.000 0.000) 0.000 10.292 ( 0.000 0.000 0.000) 0.000 10.318 ( 0.000 0.000 0.000) 0.000 11.359 ( 0.000 0.000 0.000) 0.000 11.722 ( 0.000 0.000 0.000) 0.000 11.779 ( 0.000 0.000 0.000) 0.000 11.899 ( 0.000 0.000 0.000) 0.000 12.320 ( 0.000 0.000 0.000) 0.000 12.454 ( 0.000 0.000 0.000) 0.000 13.179 ( 0.000 0.000 0.000) 0.000 13.374 ( 0.000 0.000 0.000) 0.000 13.471 ( 0.000 0.000 0.000) 0.000 13.964 ( 0.000 0.000 0.000) 0.000 14.142 ( 0.000 0.000 0.000) 0.000 14.230 ( 0.000 0.000 0.000) 0.000 14.337 ( 0.000 0.000 0.000) 0.000 14.360 ( 0.000 0.000 0.000) 0.000 14.372 ( 0.000 0.000 0.000) 0.000 14.453 ( 0.000 0.000 0.000) 0.000 14.460 ( 0.000 0.000 0.000) 0.000 14.498 ( 0.000 0.000 0.000) 0.000 14.864 ( 0.000 0.000 0.000) 0.000 15.058 ( 0.000 0.000 0.000) 0.000 15.137 ( 0.000 0.000 0.000) 0.000 15.153 ( 0.000 0.000 0.000) 0.000 15.359 ( 0.000 0.000 0.000) 0.000 15.584 ( 0.000 0.000 0.000) 0.000 16.530 ( 0.000 0.000 0.000) 0.000 16.617 ( 0.000 0.000 0.000) 0.000 16.681 ( 0.000 0.000 0.000) 0.000 16.686 ( 0.000 0.000 0.000) 0.000 16.910 ( 0.000 0.000 0.000) 0.000 16.992 ( 0.000 0.000 0.000) 0.000 17.019 ( 0.000 0.000 0.000) 0.000 17.058 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/39) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.247 ( 11.863 0.000 3.097) 12.260 0.253 ( 12.001 0.000 4.027) 12.658 0.500 ( 20.573 0.000 10.765) 23.219 0.602 ( -1.697 0.000 -0.898) 1.920 0.748 ( -0.210 0.000 0.466) 0.511 0.755 ( -0.418 0.000 0.873) 0.968 0.762 ( -0.715 0.000 -2.143) 2.259 0.777 ( -0.295 0.000 1.805) 1.829 0.795 ( -1.274 0.000 -0.365) 1.325 0.865 ( -2.097 0.000 -2.182) 3.027 0.895 ( -2.611 0.000 -1.326) 2.928 0.903 ( -0.317 0.000 -1.918) 1.944 0.928 ( -1.949 0.000 2.651) 3.290 0.969 ( -3.642 0.000 -2.250) 4.281 0.996 ( 1.277 0.000 -2.069) 2.431 1.009 ( 0.773 0.000 -0.689) 1.036 1.012 ( -0.187 0.000 -1.953) 1.962 1.075 ( -2.881 0.000 -2.943) 4.119 1.138 ( 1.043 0.000 1.914) 2.180 1.181 ( -1.147 0.000 1.366) 1.784 1.205 ( 1.744 0.000 -0.470) 1.807 1.235 ( -0.220 0.000 4.042) 4.048 1.249 ( -0.510 0.000 0.967) 1.093 1.279 ( -2.078 0.000 -3.062) 3.701 1.289 ( -0.341 0.000 3.267) 3.285 1.304 ( 0.158 0.000 -0.756) 0.772 1.325 ( -0.119 0.000 -1.659) 1.663 1.355 ( -0.420 0.000 -0.414) 0.590 1.394 ( 1.213 0.000 -0.402) 1.278 1.410 ( 2.031 0.000 1.586) 2.577 1.453 ( -1.820 0.000 -0.111) 1.823 1.466 ( -1.338 0.000 2.397) 2.745 1.495 ( -0.301 0.000 -0.848) 0.900 1.555 ( -1.246 0.000 -4.592) 4.758 1.557 ( -0.056 0.000 1.351) 1.352 1.580 ( 2.390 0.000 -1.012) 2.595 1.606 ( -1.160 0.000 0.626) 1.318 1.651 ( 0.636 0.000 3.907) 3.958 1.667 ( 2.728 0.000 -0.021) 2.728 1.710 ( 1.614 0.000 1.121) 1.965 1.712 ( 2.011 0.000 -0.046) 2.012 1.750 ( 5.337 0.000 -0.305) 5.346 1.765 ( -0.293 0.000 -0.722) 0.779 1.796 ( -0.835 0.000 1.169) 1.437 1.853 ( 0.914 0.000 0.968) 1.331 1.877 ( -1.069 0.000 -1.560) 1.891 1.925 ( 1.611 0.000 2.471) 2.949 1.975 ( -1.062 0.000 -1.175) 1.584 1.991 ( -2.039 0.000 0.170) 2.046 2.002 ( 2.345 0.000 0.624) 2.426 2.037 ( -3.236 0.000 1.569) 3.596 2.098 ( -1.090 0.000 -2.615) 2.833 2.117 ( -0.868 0.000 -2.885) 3.013 2.156 ( 0.855 0.000 0.498) 0.989 2.188 ( -3.545 0.000 3.068) 4.688 2.254 ( 1.986 0.000 1.369) 2.412 2.258 ( 0.382 0.000 -1.680) 1.723 2.280 ( 1.517 0.000 -1.279) 1.985 2.304 ( 0.326 0.000 -0.027) 0.327 2.364 ( -0.361 0.000 -0.813) 0.889 2.392 ( 0.531 0.000 0.110) 0.542 2.420 ( 3.753 0.000 -1.693) 4.117 2.495 ( -0.375 0.000 0.800) 0.883 2.546 ( -0.293 0.000 0.892) 0.939 2.620 ( -1.209 0.000 -1.151) 1.670 2.631 ( -2.902 0.000 0.666) 2.978 2.649 ( -2.078 0.000 -1.498) 2.562 2.695 ( 0.088 0.000 1.610) 1.613 2.745 ( 1.245 0.000 -1.684) 2.094 2.768 ( 0.205 0.000 1.596) 1.609 2.782 ( 2.223 0.000 6.151) 6.540 2.857 ( 1.027 0.000 3.148) 3.311 2.900 ( 1.340 0.000 1.982) 2.393 2.925 ( 3.097 0.000 2.502) 3.982 3.050 ( -0.362 0.000 0.719) 0.805 3.092 ( 0.920 0.000 -2.527) 2.689 3.095 ( -2.694 0.000 -3.352) 4.300 3.140 ( 0.790 0.000 2.033) 2.181 3.147 ( 2.145 0.000 -2.325) 3.164 3.220 ( -0.075 0.000 -0.178) 0.193 3.265 ( 2.225 0.000 -5.307) 5.754 3.337 ( -5.005 0.000 -0.170) 5.008 3.341 ( -3.681 0.000 -1.120) 3.848 3.416 ( -5.075 0.000 4.140) 6.549 3.451 ( 3.079 0.000 -1.856) 3.595 3.491 ( -2.327 0.000 2.832) 3.666 3.526 ( 0.450 0.000 -0.590) 0.742 3.541 ( 0.277 0.000 0.265) 0.384 3.545 ( 1.501 0.000 0.052) 1.502 3.671 ( 0.076 0.000 2.023) 2.024 3.675 ( -0.767 0.000 -1.377) 1.576 3.692 ( 2.126 0.000 -3.316) 3.939 3.727 ( 0.426 0.000 0.947) 1.039 3.770 ( -0.784 0.000 4.404) 4.473 3.835 ( -3.272 0.000 -4.026) 5.188 3.867 ( 0.176 0.000 1.136) 1.150 3.948 ( -0.083 0.000 -1.407) 1.409 4.011 ( 2.442 0.000 -0.040) 2.442 4.055 ( -0.359 0.000 -2.450) 2.477 4.109 ( 1.262 0.000 1.267) 1.788 4.118 ( -0.448 0.000 1.341) 1.414 4.144 ( 2.399 0.000 -6.102) 6.556 4.187 ( 0.154 0.000 1.481) 1.489 4.198 ( -1.043 0.000 -1.803) 2.083 4.231 ( 3.219 0.000 1.515) 3.558 4.430 ( -5.478 0.000 7.354) 9.170 4.460 ( -0.296 0.000 0.288) 0.412 4.491 ( -1.170 0.000 -6.180) 6.290 4.584 ( 3.885 0.000 1.192) 4.063 4.621 ( 0.681 0.000 3.594) 3.658 4.635 ( 0.386 0.000 0.803) 0.891 4.814 ( 3.666 0.000 -0.127) 3.668 4.850 ( -3.347 0.000 -0.487) 3.383 4.995 ( -3.216 0.000 -3.711) 4.910 5.055 ( -1.880 0.000 2.598) 3.207 5.172 ( -0.440 0.000 -3.495) 3.523 6.240 ( 1.554 0.000 1.248) 1.993 6.306 ( 1.042 0.000 0.819) 1.325 6.424 ( -1.002 0.000 -0.934) 1.370 6.476 ( -1.434 0.000 -2.813) 3.158 8.207 ( -0.416 0.000 -0.526) 0.671 8.240 ( 1.412 0.000 0.033) 1.412 8.279 ( -0.229 0.000 -0.266) 0.351 8.427 ( 0.134 0.000 -1.790) 1.795 8.566 ( 0.750 0.000 -1.262) 1.468 8.596 ( -0.497 0.000 1.416) 1.501 8.730 ( 1.788 0.000 -3.822) 4.219 8.785 ( -0.112 0.000 0.228) 0.254 9.321 ( 1.386 0.000 3.294) 3.573 9.339 ( -2.333 0.000 3.473) 4.184 9.516 ( 5.435 0.000 -1.813) 5.730 9.636 ( -0.257 0.000 -8.775) 8.778 9.752 ( 0.405 0.000 4.977) 4.993 9.989 ( -4.181 0.000 -4.042) 5.816 10.336 ( 2.626 0.000 2.237) 3.450 10.438 ( 1.714 0.000 -5.574) 5.831 11.303 ( -6.903 0.000 3.706) 7.834 11.656 ( -4.140 0.000 -5.174) 6.626 11.821 ( -6.870 0.000 13.069) 14.765 12.059 ( 8.840 0.000 2.537) 9.197 12.340 ( 2.187 0.000 -2.292) 3.168 12.456 ( -0.478 0.000 1.425) 1.503 13.139 ( -1.798 0.000 -2.811) 3.337 13.462 ( -0.239 0.000 -1.857) 1.873 13.476 ( 8.514 0.000 1.498) 8.645 13.990 ( 1.228 0.000 3.414) 3.629 14.124 ( -0.713 0.000 -1.959) 2.084 14.151 ( -7.564 0.000 -1.211) 7.660 14.322 ( -0.954 0.000 0.397) 1.034 14.365 ( -1.066 0.000 3.164) 3.339 14.411 ( -1.458 0.000 -1.444) 2.053 14.458 ( 1.283 0.000 -4.195) 4.386 14.489 ( 0.254 0.000 1.245) 1.271 14.606 ( 5.091 0.000 -1.467) 5.299 14.877 ( 0.471 0.000 2.784) 2.824 15.060 ( 1.004 0.000 -2.741) 2.919 15.121 ( -1.135 0.000 -0.668) 1.317 15.242 ( 0.517 0.000 1.774) 1.848 15.320 ( -3.360 0.000 -0.097) 3.361 15.607 ( 1.400 0.000 1.500) 2.052 16.544 ( 2.482 0.000 -3.352) 4.171 16.633 ( 0.695 0.000 2.886) 2.968 16.665 ( -2.343 0.000 1.265) 2.663 16.837 ( 2.511 0.000 -17.116) 17.299 16.924 ( 0.223 0.000 2.990) 2.998 16.984 ( -0.535 0.000 -0.711) 0.890 17.067 ( -0.136 0.000 2.643) 2.646 17.104 ( -5.585 0.000 18.477) 19.303 ======================= Grid point 2 (3/39) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 9.406 0.000 3.203) 9.936 0.492 ( 10.966 0.000 3.195) 11.422 0.587 ( -0.420 0.000 -1.173) 1.246 0.686 ( -7.183 0.000 -0.883) 7.237 0.714 ( -3.601 0.000 -0.261) 3.610 0.740 ( 0.914 0.000 0.558) 1.071 0.761 ( -1.139 0.000 0.254) 1.167 0.766 ( 0.120 0.000 1.254) 1.260 0.770 ( -1.379 0.000 -2.044) 2.465 0.841 ( 1.050 0.000 -1.675) 1.977 0.875 ( -0.444 0.000 -1.690) 1.747 0.885 ( -0.472 0.000 1.037) 1.140 0.899 ( -2.108 0.000 -0.200) 2.117 0.938 ( 0.144 0.000 1.291) 1.299 0.985 ( -0.501 0.000 -2.093) 2.152 1.034 ( 0.664 0.000 -1.465) 1.609 1.036 ( 1.632 0.000 0.023) 1.633 1.064 ( 9.768 0.000 6.796) 11.900 1.165 ( 0.886 0.000 0.993) 1.331 1.187 ( -0.659 0.000 -0.180) 0.683 1.200 ( -1.372 0.000 1.071) 1.741 1.209 ( -0.794 0.000 -0.749) 1.091 1.238 ( 0.343 0.000 -0.476) 0.586 1.241 ( -1.981 0.000 1.105) 2.269 1.300 ( -2.131 0.000 1.745) 2.754 1.306 ( -1.930 0.000 -1.801) 2.639 1.315 ( 0.469 0.000 -2.706) 2.747 1.332 ( -0.849 0.000 -0.265) 0.889 1.404 ( 0.502 0.000 -1.402) 1.489 1.422 ( -1.356 0.000 0.337) 1.397 1.450 ( 1.134 0.000 0.237) 1.159 1.470 ( -0.298 0.000 1.382) 1.414 1.495 ( 1.142 0.000 0.266) 1.172 1.514 ( 0.926 0.000 -2.743) 2.895 1.570 ( 1.304 0.000 -0.814) 1.537 1.582 ( -3.818 0.000 1.852) 4.243 1.606 ( -0.786 0.000 2.357) 2.484 1.674 ( 0.447 0.000 0.068) 0.452 1.688 ( 0.612 0.000 -1.237) 1.381 1.695 ( -0.249 0.000 -4.342) 4.349 1.765 ( 2.599 0.000 0.990) 2.781 1.767 ( 1.831 0.000 1.525) 2.383 1.828 ( 1.489 0.000 1.419) 2.057 1.834 ( 0.557 0.000 3.076) 3.126 1.847 ( -0.350 0.000 -2.843) 2.865 1.862 ( -0.353 0.000 -0.340) 0.490 1.938 ( -1.203 0.000 -0.683) 1.384 1.951 ( -0.108 0.000 1.472) 1.476 1.966 ( 0.239 0.000 -1.331) 1.352 1.988 ( -2.943 0.000 3.057) 4.244 2.056 ( 0.113 0.000 -1.921) 1.925 2.085 ( -0.601 0.000 -1.672) 1.777 2.088 ( 2.753 0.000 0.969) 2.919 2.172 ( 0.296 0.000 1.599) 1.627 2.174 ( 0.484 0.000 0.358) 0.602 2.244 ( -1.302 0.000 -0.471) 1.385 2.280 ( 0.385 0.000 0.213) 0.440 2.315 ( 1.000 0.000 0.197) 1.019 2.324 ( 2.542 0.000 0.338) 2.564 2.344 ( -1.232 0.000 -0.504) 1.331 2.386 ( -0.726 0.000 -0.354) 0.808 2.434 ( -0.844 0.000 -1.791) 1.980 2.519 ( 2.353 0.000 -0.905) 2.521 2.553 ( 0.217 0.000 1.597) 1.612 2.582 ( -1.183 0.000 -1.371) 1.811 2.586 ( -2.292 0.000 1.205) 2.590 2.633 ( 0.116 0.000 0.254) 0.279 2.706 ( 0.568 0.000 -0.678) 0.885 2.720 ( -0.967 0.000 -1.981) 2.204 2.799 ( 0.996 0.000 1.180) 1.544 2.827 ( 0.657 0.000 0.257) 0.706 2.909 ( 0.074 0.000 1.148) 1.151 2.920 ( 1.716 0.000 3.218) 3.647 3.033 ( 3.758 0.000 0.956) 3.878 3.048 ( -0.845 0.000 0.689) 1.090 3.052 ( -0.139 0.000 0.793) 0.805 3.100 ( 0.555 0.000 1.659) 1.749 3.166 ( 0.517 0.000 0.326) 0.611 3.167 ( 0.624 0.000 -1.767) 1.874 3.205 ( -0.726 0.000 0.077) 0.730 3.238 ( -2.039 0.000 -2.846) 3.501 3.278 ( 0.895 0.000 -4.424) 4.514 3.290 ( -0.293 0.000 -1.502) 1.530 3.364 ( -2.726 0.000 3.746) 4.633 3.430 ( -3.838 0.000 2.445) 4.551 3.468 ( -2.732 0.000 0.185) 2.739 3.499 ( 1.951 0.000 -1.080) 2.230 3.566 ( 0.984 0.000 1.971) 2.203 3.612 ( 2.767 0.000 -0.672) 2.847 3.645 ( -0.445 0.000 -1.444) 1.511 3.670 ( -1.115 0.000 2.064) 2.346 3.695 ( -1.813 0.000 -2.320) 2.945 3.749 ( 0.610 0.000 0.310) 0.684 3.768 ( 1.504 0.000 -2.255) 2.710 3.786 ( -1.333 0.000 2.034) 2.432 3.881 ( -0.877 0.000 6.543) 6.602 3.920 ( 0.115 0.000 -6.720) 6.721 4.029 ( -0.245 0.000 -1.984) 1.999 4.044 ( 0.654 0.000 0.409) 0.771 4.105 ( -1.646 0.000 1.414) 2.170 4.116 ( 0.593 0.000 -0.441) 0.739 4.179 ( 2.109 0.000 -0.996) 2.332 4.198 ( -0.737 0.000 2.261) 2.378 4.211 ( 2.027 0.000 -0.778) 2.171 4.290 ( 1.679 0.000 0.751) 1.839 4.380 ( -1.762 0.000 1.007) 2.029 4.432 ( -1.375 0.000 -3.287) 3.563 4.469 ( 0.816 0.000 0.830) 1.164 4.624 ( -0.093 0.000 -0.244) 0.261 4.650 ( 0.362 0.000 1.427) 1.472 4.682 ( 2.777 0.000 0.592) 2.840 4.792 ( -1.957 0.000 3.375) 3.901 4.887 ( 3.476 0.000 -0.330) 3.492 4.891 ( -3.724 0.000 -5.731) 6.834 5.023 ( -2.825 0.000 2.263) 3.619 5.145 ( -0.136 0.000 -2.185) 2.189 6.285 ( 1.699 0.000 1.417) 2.212 6.340 ( 1.561 0.000 1.243) 1.996 6.391 ( -1.518 0.000 -1.307) 2.003 6.424 ( -1.784 0.000 -1.922) 2.623 8.197 ( -0.231 0.000 -0.311) 0.387 8.265 ( 0.954 0.000 -0.202) 0.975 8.273 ( -0.211 0.000 0.048) 0.216 8.419 ( -0.136 0.000 -0.465) 0.485 8.572 ( 0.535 0.000 -1.013) 1.146 8.595 ( -0.433 0.000 1.105) 1.187 8.738 ( 0.631 0.000 -1.078) 1.249 8.784 ( -0.094 0.000 0.171) 0.196 9.330 ( -0.662 0.000 1.870) 1.984 9.375 ( 1.306 0.000 3.187) 3.444 9.575 ( -0.839 0.000 -4.908) 4.979 9.595 ( 3.062 0.000 -0.691) 3.139 9.783 ( 0.316 0.000 1.955) 1.980 9.897 ( -2.442 0.000 -2.208) 3.293 10.385 ( 1.155 0.000 0.950) 1.495 10.434 ( 0.355 0.000 -1.429) 1.472 11.200 ( -4.410 0.000 1.763) 4.749 11.594 ( -0.607 0.000 -2.050) 2.138 11.781 ( -2.421 0.000 3.025) 3.875 12.192 ( 3.556 0.000 0.984) 3.690 12.370 ( 1.587 0.000 -0.476) 1.657 12.449 ( -0.887 0.000 0.643) 1.096 13.103 ( -0.574 0.000 -1.138) 1.274 13.446 ( -0.182 0.000 -1.187) 1.201 13.661 ( 8.600 0.000 1.397) 8.713 13.977 ( -8.476 0.000 -1.124) 8.550 14.026 ( -0.061 0.000 2.771) 2.772 14.114 ( 0.953 0.000 -1.630) 1.888 14.313 ( -0.298 0.000 0.219) 0.370 14.351 ( -1.397 0.000 1.110) 1.785 14.386 ( -0.520 0.000 -0.421) 0.669 14.459 ( 0.876 0.000 -1.956) 2.143 14.498 ( 0.205 0.000 0.174) 0.268 14.670 ( 1.895 0.000 -0.056) 1.896 14.910 ( 0.746 0.000 2.440) 2.552 15.054 ( 0.378 0.000 -2.759) 2.785 15.100 ( -0.531 0.000 -0.360) 0.642 15.259 ( 0.398 0.000 0.354) 0.533 15.265 ( -1.982 0.000 0.365) 2.015 15.637 ( 0.649 0.000 0.828) 1.052 16.573 ( 3.020 0.000 -4.235) 5.201 16.628 ( -2.839 0.000 3.076) 4.186 16.676 ( 1.019 0.000 4.490) 4.604 16.767 ( -0.763 0.000 -7.788) 7.826 16.947 ( -0.086 0.000 3.110) 3.111 16.967 ( -0.216 0.000 -1.843) 1.856 17.080 ( -0.038 0.000 1.299) 1.299 17.117 ( -0.889 0.000 3.690) 3.796 ======================= Grid point 5 (4/39) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.260 ( 0.000 11.983 0.000) 11.983 0.291 ( 0.000 13.022 0.000) 13.022 0.559 ( 0.000 23.356 0.000) 23.356 0.651 ( 0.000 0.778 0.000) 0.778 0.721 ( 0.000 -0.227 0.000) 0.227 0.750 ( 0.000 0.558 0.000) 0.558 0.775 ( 0.000 0.300 0.000) 0.300 0.814 ( 0.000 -0.103 0.000) 0.103 0.823 ( 0.000 2.887 0.000) 2.887 0.855 ( 0.000 -0.505 0.000) 0.505 0.895 ( 0.000 -0.747 0.000) 0.747 0.904 ( 0.000 -4.286 0.000) 4.286 0.940 ( 0.000 1.021 0.000) 1.021 0.966 ( 0.000 -2.141 0.000) 2.141 0.988 ( 0.000 0.357 0.000) 0.357 1.025 ( 0.000 -0.458 0.000) 0.458 1.047 ( 0.000 -4.274 0.000) 4.274 1.049 ( 0.000 1.733 0.000) 1.733 1.148 ( 0.000 0.062 0.000) 0.062 1.154 ( 0.000 -2.945 0.000) 2.945 1.191 ( 0.000 1.311 0.000) 1.311 1.204 ( 0.000 0.090 0.000) 0.090 1.250 ( 0.000 -0.998 0.000) 0.998 1.267 ( 0.000 -0.978 0.000) 0.978 1.318 ( 0.000 0.154 0.000) 0.154 1.326 ( 0.000 1.731 0.000) 1.731 1.332 ( 0.000 0.239 0.000) 0.239 1.353 ( 0.000 -0.777 0.000) 0.777 1.404 ( 0.000 0.581 0.000) 0.581 1.405 ( 0.000 0.660 0.000) 0.660 1.460 ( 0.000 -1.582 0.000) 1.582 1.478 ( 0.000 0.735 0.000) 0.735 1.503 ( 0.000 -0.948 0.000) 0.948 1.509 ( 0.000 -1.196 0.000) 1.196 1.524 ( 0.000 -0.996 0.000) 0.996 1.588 ( 0.000 -1.427 0.000) 1.427 1.618 ( 0.000 0.637 0.000) 0.637 1.618 ( 0.000 -0.718 0.000) 0.718 1.641 ( 0.000 -2.805 0.000) 2.805 1.680 ( 0.000 3.776 0.000) 3.776 1.686 ( 0.000 1.770 0.000) 1.770 1.743 ( 0.000 2.357 0.000) 2.357 1.777 ( 0.000 1.127 0.000) 1.127 1.808 ( 0.000 0.658 0.000) 0.658 1.852 ( 0.000 1.153 0.000) 1.153 1.892 ( 0.000 -3.336 0.000) 3.336 1.904 ( 0.000 0.574 0.000) 0.574 1.961 ( 0.000 -1.728 0.000) 1.728 2.030 ( 0.000 2.062 0.000) 2.062 2.062 ( 0.000 -0.944 0.000) 0.944 2.067 ( 0.000 -0.279 0.000) 0.279 2.111 ( 0.000 1.444 0.000) 1.444 2.165 ( 0.000 1.298 0.000) 1.298 2.178 ( 0.000 1.716 0.000) 1.716 2.217 ( 0.000 -0.204 0.000) 0.204 2.246 ( 0.000 -1.514 0.000) 1.514 2.263 ( 0.000 -0.432 0.000) 0.432 2.269 ( 0.000 0.643 0.000) 0.643 2.278 ( 0.000 -1.499 0.000) 1.499 2.358 ( 0.000 -1.817 0.000) 1.817 2.397 ( 0.000 1.116 0.000) 1.116 2.478 ( 0.000 0.573 0.000) 0.573 2.547 ( 0.000 1.099 0.000) 1.099 2.554 ( 0.000 -1.774 0.000) 1.774 2.602 ( 0.000 2.465 0.000) 2.465 2.628 ( 0.000 -0.498 0.000) 0.498 2.700 ( 0.000 -1.618 0.000) 1.618 2.701 ( 0.000 1.205 0.000) 1.205 2.747 ( 0.000 1.464 0.000) 1.464 2.775 ( 0.000 5.602 0.000) 5.602 2.841 ( 0.000 1.207 0.000) 1.207 2.856 ( 0.000 1.855 0.000) 1.855 2.873 ( 0.000 -1.656 0.000) 1.656 2.941 ( 0.000 1.534 0.000) 1.534 3.000 ( 0.000 -3.232 0.000) 3.232 3.033 ( 0.000 -1.731 0.000) 1.731 3.073 ( 0.000 -0.336 0.000) 0.336 3.109 ( 0.000 -2.520 0.000) 2.520 3.142 ( 0.000 -1.643 0.000) 1.643 3.182 ( 0.000 -2.297 0.000) 2.297 3.291 ( 0.000 -4.002 0.000) 4.002 3.315 ( 0.000 -0.360 0.000) 0.360 3.373 ( 0.000 -2.346 0.000) 2.346 3.373 ( 0.000 -0.648 0.000) 0.648 3.466 ( 0.000 1.366 0.000) 1.366 3.486 ( 0.000 0.346 0.000) 0.346 3.507 ( 0.000 1.681 0.000) 1.681 3.552 ( 0.000 -0.768 0.000) 0.768 3.565 ( 0.000 4.029 0.000) 4.029 3.604 ( 0.000 0.302 0.000) 0.302 3.700 ( 0.000 -2.288 0.000) 2.288 3.703 ( 0.000 -1.685 0.000) 1.685 3.758 ( 0.000 1.732 0.000) 1.732 3.770 ( 0.000 -0.128 0.000) 0.128 3.803 ( 0.000 -2.734 0.000) 2.734 3.875 ( 0.000 -0.378 0.000) 0.378 3.877 ( 0.000 -1.798 0.000) 1.798 3.954 ( 0.000 -1.490 0.000) 1.490 3.986 ( 0.000 -1.982 0.000) 1.982 4.044 ( 0.000 -2.857 0.000) 2.857 4.080 ( 0.000 0.199 0.000) 0.199 4.157 ( 0.000 -1.653 0.000) 1.653 4.200 ( 0.000 3.427 0.000) 3.427 4.239 ( 0.000 3.555 0.000) 3.555 4.247 ( 0.000 3.523 0.000) 3.523 4.297 ( 0.000 4.493 0.000) 4.493 4.448 ( 0.000 -3.775 0.000) 3.775 4.500 ( 0.000 -2.061 0.000) 2.061 4.574 ( 0.000 -2.482 0.000) 2.482 4.605 ( 0.000 -2.753 0.000) 2.753 4.734 ( 0.000 0.448 0.000) 0.448 4.827 ( 0.000 3.350 0.000) 3.350 4.866 ( 0.000 -1.175 0.000) 1.175 4.927 ( 0.000 1.677 0.000) 1.677 5.024 ( 0.000 -1.161 0.000) 1.161 5.057 ( 0.000 -0.587 0.000) 0.587 6.229 ( 0.000 0.744 0.000) 0.744 6.289 ( 0.000 -0.423 0.000) 0.423 6.458 ( 0.000 1.637 0.000) 1.637 6.538 ( 0.000 -0.023 0.000) 0.023 8.152 ( 0.000 -2.175 0.000) 2.175 8.240 ( 0.000 -3.127 0.000) 3.127 8.298 ( 0.000 3.344 0.000) 3.344 8.391 ( 0.000 -0.795 0.000) 0.795 8.445 ( 0.000 -5.479 0.000) 5.479 8.459 ( 0.000 -6.872 0.000) 6.872 8.830 ( 0.000 8.618 0.000) 8.618 8.911 ( 0.000 7.187 0.000) 7.187 9.263 ( 0.000 -2.548 0.000) 2.548 9.302 ( 0.000 -4.182 0.000) 4.182 9.626 ( 0.000 1.026 0.000) 1.026 9.677 ( 0.000 0.308 0.000) 0.308 9.760 ( 0.000 3.897 0.000) 3.897 10.041 ( 0.000 -1.606 0.000) 1.606 10.368 ( 0.000 4.290 0.000) 4.290 10.569 ( 0.000 -0.318 0.000) 0.318 11.410 ( 0.000 1.855 0.000) 1.855 11.694 ( 0.000 -4.823 0.000) 4.823 11.724 ( 0.000 -1.554 0.000) 1.554 11.885 ( 0.000 -4.471 0.000) 4.471 12.354 ( 0.000 2.450 0.000) 2.450 12.453 ( 0.000 -0.193 0.000) 0.193 13.178 ( 0.000 -0.008 0.000) 0.008 13.303 ( 0.000 -4.089 0.000) 4.089 13.560 ( 0.000 5.615 0.000) 5.615 13.916 ( 0.000 -6.479 0.000) 6.479 14.132 ( 0.000 0.017 0.000) 0.017 14.291 ( 0.000 2.079 0.000) 2.079 14.347 ( 0.000 1.262 0.000) 1.262 14.394 ( 0.000 0.936 0.000) 0.936 14.401 ( 0.000 -1.801 0.000) 1.801 14.445 ( 0.000 -1.039 0.000) 1.039 14.535 ( 0.000 5.409 0.000) 5.409 14.562 ( 0.000 5.591 0.000) 5.591 14.988 ( 0.000 -4.508 0.000) 4.508 14.992 ( 0.000 -4.758 0.000) 4.758 15.179 ( 0.000 2.579 0.000) 2.579 15.209 ( 0.000 3.340 0.000) 3.340 15.362 ( 0.000 0.731 0.000) 0.731 15.609 ( 0.000 -2.860 0.000) 2.860 16.541 ( 0.000 -2.886 0.000) 2.886 16.601 ( 0.000 -3.838 0.000) 3.838 16.703 ( 0.000 3.726 0.000) 3.726 16.752 ( 0.000 2.528 0.000) 2.528 16.924 ( 0.000 0.086 0.000) 0.086 16.986 ( 0.000 -0.542 0.000) 0.542 17.010 ( 0.000 -0.624 0.000) 0.624 17.049 ( 0.000 -0.785 0.000) 0.785 ======================= Grid point 6 (5/39) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.311 ( 3.823 8.779 5.334) 10.961 0.371 ( 6.901 8.552 5.395) 12.242 0.618 ( -1.432 1.488 0.024) 2.065 0.709 ( 6.764 8.878 2.048) 11.348 0.720 ( 0.874 1.092 -1.180) 1.830 0.756 ( -0.922 -0.017 -0.398) 1.004 0.760 ( -0.440 0.012 1.471) 1.536 0.780 ( -0.750 1.425 -0.418) 1.664 0.828 ( -1.949 0.966 0.658) 2.272 0.857 ( -3.144 -1.805 -0.860) 3.726 0.882 ( 1.912 1.293 -0.855) 2.461 0.888 ( -0.379 -0.510 2.141) 2.233 0.907 ( -1.445 -0.228 -0.493) 1.544 0.974 ( -0.772 -0.058 -0.790) 1.106 0.985 ( 0.261 -1.392 -0.538) 1.515 0.997 ( -1.034 -0.713 -0.360) 1.306 1.023 ( -0.541 -0.211 -2.166) 2.243 1.073 ( 0.770 -2.588 1.282) 2.989 1.105 ( -1.074 0.951 -2.372) 2.772 1.146 ( 0.700 -4.157 -3.887) 5.734 1.203 ( -2.094 1.067 -1.228) 2.652 1.217 ( 0.053 -0.630 -0.976) 1.163 1.241 ( -0.313 -0.453 4.888) 4.918 1.276 ( -2.247 0.241 2.900) 3.677 1.284 ( 0.331 0.035 1.306) 1.348 1.308 ( -0.729 0.008 -0.154) 0.745 1.353 ( -0.811 1.837 -0.780) 2.154 1.365 ( 1.382 0.034 0.095) 1.386 1.382 ( 0.319 -0.742 -0.042) 0.808 1.423 ( 0.337 0.988 -0.206) 1.064 1.455 ( -1.017 -0.063 0.350) 1.078 1.476 ( -0.833 -0.403 0.732) 1.180 1.496 ( -0.456 0.417 0.571) 0.841 1.499 ( -0.907 -3.501 1.455) 3.898 1.545 ( 2.243 -1.401 -2.346) 3.535 1.581 ( -0.872 -0.130 2.486) 2.638 1.621 ( 2.382 0.137 -2.929) 3.778 1.641 ( -0.540 -0.280 3.005) 3.066 1.670 ( 2.138 -1.222 -1.154) 2.719 1.680 ( 0.329 1.935 -1.225) 2.314 1.707 ( 3.559 -0.195 -0.772) 3.647 1.767 ( -0.195 -0.484 0.561) 0.766 1.785 ( 0.904 1.246 -0.224) 1.556 1.826 ( 2.354 2.513 0.818) 3.539 1.859 ( 0.021 1.357 0.916) 1.637 1.883 ( -0.492 -2.024 -0.228) 2.095 1.918 ( -0.271 -0.311 2.510) 2.544 1.964 ( 1.063 -1.932 -0.586) 2.282 1.993 ( -2.641 1.907 -2.189) 3.925 2.027 ( 0.221 2.724 0.285) 2.748 2.091 ( 0.534 -0.144 0.226) 0.598 2.109 ( -1.447 3.063 0.246) 3.397 2.135 ( -2.402 1.506 -1.022) 3.013 2.177 ( 0.023 0.892 -1.068) 1.392 2.204 ( -0.792 -0.137 2.223) 2.364 2.246 ( 0.354 -1.437 -0.743) 1.656 2.259 ( -0.220 0.581 1.994) 2.089 2.279 ( 0.996 -0.429 -3.024) 3.212 2.296 ( 1.607 0.049 0.374) 1.650 2.377 ( 1.035 -2.407 0.658) 2.701 2.391 ( -0.563 0.304 0.017) 0.640 2.447 ( -0.431 3.037 -3.596) 4.726 2.505 ( -0.575 0.893 0.778) 1.317 2.570 ( -1.519 1.697 -0.421) 2.316 2.607 ( 0.732 -0.140 -0.230) 0.780 2.628 ( -0.613 -0.130 0.716) 0.951 2.668 ( -1.647 0.553 -0.139) 1.743 2.717 ( -2.135 1.966 0.820) 3.016 2.747 ( 2.134 1.036 -0.392) 2.404 2.776 ( -1.704 1.084 0.877) 2.202 2.805 ( 0.895 -0.705 2.403) 2.660 2.865 ( 0.908 1.932 0.935) 2.330 2.910 ( 3.627 1.344 2.057) 4.381 2.933 ( 0.233 1.146 0.769) 1.400 3.018 ( 0.502 -1.914 -0.549) 2.054 3.055 ( -1.056 -1.752 3.837) 4.349 3.076 ( 1.002 -0.843 -1.667) 2.120 3.149 ( 3.250 -2.804 -2.498) 4.966 3.151 ( 1.337 -0.248 -2.055) 2.464 3.202 ( -1.324 -1.736 4.606) 5.097 3.236 ( -3.165 -1.632 1.567) 3.890 3.300 ( 0.612 -0.886 -3.774) 3.925 3.361 ( -1.662 1.482 -2.079) 3.046 3.417 ( 2.088 -2.703 2.874) 4.464 3.472 ( -2.351 1.370 -1.691) 3.203 3.476 ( -4.470 -1.033 3.328) 5.668 3.486 ( 3.188 -0.273 -2.395) 3.996 3.549 ( -1.036 1.640 0.408) 1.982 3.589 ( 2.720 -2.842 -1.816) 4.333 3.624 ( -0.357 -0.258 1.512) 1.575 3.645 ( -1.356 -0.191 1.325) 1.905 3.704 ( -0.630 -1.488 -0.589) 1.720 3.730 ( 0.023 0.935 0.277) 0.975 3.773 ( 0.510 2.036 -0.143) 2.104 3.813 ( -0.567 -0.573 -2.072) 2.223 3.888 ( -0.470 -0.119 0.774) 0.913 3.918 ( 2.617 -5.944 -2.013) 6.799 3.946 ( -0.467 -0.224 0.487) 0.711 4.018 ( 0.612 -2.259 0.090) 2.343 4.067 ( 2.986 -3.022 -0.731) 4.310 4.119 ( 3.407 -1.184 -1.736) 4.003 4.186 ( -0.402 3.172 -0.416) 3.225 4.196 ( 1.187 -2.295 1.654) 3.068 4.236 ( 0.740 2.618 2.610) 3.770 4.275 ( -1.203 4.891 0.494) 5.061 4.312 ( 2.420 0.652 4.974) 5.569 4.432 ( -0.795 -3.386 -1.891) 3.959 4.525 ( 0.031 -1.288 -0.340) 1.332 4.578 ( 0.935 -0.673 -1.856) 2.184 4.588 ( -0.616 -2.461 1.148) 2.784 4.695 ( -1.608 1.879 1.567) 2.928 4.793 ( -1.382 -0.129 0.734) 1.570 4.838 ( -1.262 -0.821 -2.370) 2.808 4.958 ( -2.275 -3.515 -4.398) 6.073 5.031 ( 1.038 -0.639 2.577) 2.851 5.087 ( 2.850 -1.350 -0.654) 3.220 6.248 ( 1.471 0.733 1.343) 2.122 6.305 ( 1.353 -0.209 1.111) 1.763 6.439 ( -1.309 1.384 -1.293) 2.302 6.498 ( -2.631 0.855 -2.360) 3.636 8.153 ( 0.021 -2.374 0.116) 2.377 8.233 ( -0.472 -3.474 -0.578) 3.554 8.292 ( 0.148 2.135 -0.871) 2.310 8.418 ( 1.005 -0.613 -0.480) 1.271 8.453 ( 1.151 -5.925 -1.010) 6.119 8.466 ( 0.239 -6.404 2.171) 6.766 8.852 ( 1.736 7.523 -0.963) 7.781 8.910 ( -0.114 7.208 0.213) 7.212 9.285 ( 1.634 -2.073 2.686) 3.766 9.324 ( 1.075 -3.156 2.029) 3.903 9.600 ( -0.810 2.759 -2.530) 3.830 9.667 ( 0.566 1.680 -5.057) 5.359 9.725 ( -3.257 1.822 2.951) 4.758 10.002 ( -2.610 -0.366 -2.528) 3.652 10.383 ( 1.435 3.538 1.136) 3.984 10.510 ( -2.129 2.986 -3.647) 5.171 11.340 ( -6.517 2.903 2.669) 7.617 11.610 ( -3.750 -3.729 -3.621) 6.409 11.772 ( -0.518 -2.227 6.505) 6.895 11.975 ( 5.607 -6.809 1.790) 9.000 12.370 ( 1.731 1.996 -0.688) 2.730 12.452 ( -0.464 -0.378 0.773) 0.977 13.159 ( -0.050 1.768 -2.432) 3.007 13.375 ( 5.673 -4.413 -0.667) 7.218 13.581 ( 2.113 5.364 1.152) 5.879 13.903 ( -1.003 -6.195 0.214) 6.280 14.105 ( -2.686 -0.023 0.653) 2.764 14.208 ( -6.404 0.519 -1.026) 6.506 14.341 ( 0.002 1.637 -0.064) 1.638 14.380 ( -1.560 -0.654 0.934) 1.933 14.443 ( 2.528 0.031 -2.156) 3.323 14.455 ( -0.097 5.242 0.525) 5.269 14.562 ( 3.813 -0.218 -1.860) 4.248 14.572 ( 0.663 5.341 1.568) 5.606 14.920 ( -3.918 -0.490 2.010) 4.430 14.993 ( 1.031 -4.708 -3.247) 5.811 15.169 ( -0.513 2.854 -0.405) 2.928 15.247 ( 0.528 0.528 1.981) 2.117 15.340 ( -1.483 2.236 -0.505) 2.731 15.599 ( 0.463 -1.745 -0.561) 1.890 16.521 ( 0.396 -1.688 -0.895) 1.951 16.617 ( -0.800 -4.121 -0.463) 4.224 16.677 ( 0.287 3.077 0.839) 3.203 16.800 ( 2.152 -0.665 -6.117) 6.518 16.930 ( 0.103 0.126 1.631) 1.640 16.981 ( -0.299 -0.262 -0.772) 0.869 17.050 ( -1.011 -2.024 10.372) 10.616 17.061 ( 1.356 -1.007 -0.153) 1.695 ======================= Grid point 7 (6/39) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 8.216 1.714 3.726) 9.183 0.544 ( 6.933 3.766 3.399) 8.591 0.611 ( -0.746 1.951 -0.527) 2.155 0.692 ( -2.138 -0.182 -1.547) 2.645 0.708 ( -5.761 0.544 0.907) 5.857 0.736 ( -0.019 -0.907 -0.001) 0.907 0.741 ( -1.490 -0.999 -0.498) 1.862 0.752 ( -2.498 0.584 0.696) 2.658 0.769 ( -0.930 -0.295 -1.834) 2.077 0.818 ( -0.354 -0.238 -0.264) 0.501 0.876 ( -0.224 0.336 -0.206) 0.454 0.896 ( -0.127 -0.012 0.376) 0.397 0.916 ( -1.608 1.290 -0.404) 2.101 0.955 ( -0.119 -2.505 -0.778) 2.625 0.983 ( -0.859 -3.249 -1.045) 3.520 1.008 ( 0.403 -3.042 -0.354) 3.089 1.065 ( 0.853 6.046 -0.577) 6.134 1.100 ( 1.146 -2.913 1.111) 3.322 1.107 ( 4.559 -0.386 0.303) 4.585 1.138 ( -0.316 -2.008 -2.597) 3.298 1.175 ( 2.390 0.379 4.344) 4.973 1.210 ( 0.198 0.348 0.448) 0.601 1.235 ( -0.328 0.188 0.613) 0.720 1.279 ( -0.300 -0.838 0.893) 1.260 1.303 ( -0.701 1.870 2.567) 3.252 1.305 ( 0.585 0.498 0.540) 0.939 1.332 ( -0.938 0.994 -0.070) 1.369 1.356 ( -2.902 1.642 -2.755) 4.325 1.388 ( 0.487 -0.796 -0.967) 1.344 1.402 ( -1.033 -0.301 -0.850) 1.372 1.455 ( 0.544 -0.855 0.091) 1.017 1.469 ( -1.382 -2.291 1.479) 3.057 1.480 ( 1.942 0.372 -0.490) 2.037 1.506 ( -0.393 0.282 -0.245) 0.542 1.570 ( -3.364 -1.128 1.156) 3.731 1.581 ( 3.279 -0.385 -2.700) 4.265 1.624 ( -0.846 -0.467 -0.132) 0.975 1.642 ( 0.731 0.230 0.428) 0.878 1.697 ( 0.190 1.179 3.494) 3.692 1.712 ( 1.923 -2.334 0.816) 3.132 1.732 ( 0.621 1.474 -4.140) 4.438 1.749 ( -0.517 -2.239 -1.223) 2.603 1.821 ( 1.105 0.178 0.400) 1.189 1.850 ( -0.804 0.777 1.669) 2.009 1.869 ( 0.507 0.535 0.544) 0.916 1.872 ( 0.501 0.273 -0.678) 0.886 1.930 ( -0.253 0.278 3.458) 3.478 1.956 ( -0.037 2.162 -1.881) 2.866 1.987 ( 2.275 1.402 -2.138) 3.423 2.031 ( -2.630 1.597 1.976) 3.657 2.064 ( -1.467 0.603 -0.313) 1.616 2.092 ( -0.498 2.496 -1.640) 3.028 2.118 ( 1.563 1.585 0.440) 2.270 2.181 ( 0.422 0.749 0.564) 1.028 2.206 ( -0.216 1.231 0.899) 1.540 2.240 ( -0.250 -0.769 -0.812) 1.146 2.279 ( 0.242 0.665 1.194) 1.388 2.285 ( 1.246 -1.943 -1.075) 2.547 2.335 ( 1.986 -0.166 0.830) 2.159 2.366 ( -1.018 0.504 -0.066) 1.138 2.389 ( -0.777 -3.002 -0.731) 3.186 2.417 ( -0.714 2.958 -1.449) 3.370 2.528 ( 2.031 0.497 0.008) 2.091 2.542 ( -0.888 -0.532 -0.368) 1.098 2.578 ( -2.735 0.585 -0.241) 2.807 2.618 ( -0.229 1.896 0.478) 1.969 2.653 ( -0.160 1.483 -0.230) 1.509 2.707 ( 0.228 0.047 1.785) 1.800 2.734 ( -0.935 1.040 -2.213) 2.618 2.815 ( 2.707 0.659 1.116) 3.001 2.830 ( 0.632 -0.023 -0.218) 0.669 2.896 ( -0.388 -0.707 0.040) 0.807 2.911 ( -0.463 0.291 1.163) 1.285 3.009 ( 3.544 -1.314 1.427) 4.040 3.033 ( 0.188 -1.240 1.084) 1.658 3.056 ( -0.429 0.167 1.412) 1.485 3.090 ( 0.740 -0.462 -0.028) 0.873 3.163 ( -0.051 -2.194 1.632) 2.735 3.168 ( 1.607 -2.312 -3.977) 4.873 3.190 ( -0.323 2.308 0.581) 2.402 3.212 ( -2.068 0.290 1.951) 2.858 3.299 ( 1.153 0.540 -0.561) 1.391 3.331 ( 0.340 3.427 -4.300) 5.510 3.402 ( -2.331 0.989 1.082) 2.754 3.415 ( -3.410 -0.046 1.914) 3.911 3.468 ( 1.221 -1.374 0.116) 1.842 3.495 ( -1.783 -0.144 0.528) 1.866 3.547 ( 1.508 -1.292 0.472) 2.041 3.594 ( -0.223 -3.957 -0.586) 4.006 3.623 ( -1.267 -2.585 -1.052) 3.065 3.644 ( 0.930 1.015 -0.197) 1.391 3.688 ( -0.478 0.507 0.721) 1.003 3.754 ( 1.177 -0.174 -0.140) 1.198 3.785 ( 0.316 1.659 0.825) 1.880 3.802 ( -0.027 2.028 -0.135) 2.032 3.873 ( -1.319 -1.055 3.544) 3.926 3.906 ( -0.053 -3.121 -5.481) 6.308 3.966 ( 0.903 -1.892 0.377) 2.130 4.023 ( 0.308 -0.573 -0.169) 0.672 4.101 ( 1.337 -2.130 -0.967) 2.694 4.166 ( 0.872 -0.379 0.894) 1.305 4.168 ( -0.398 -0.417 -0.787) 0.975 4.209 ( -0.328 5.029 1.059) 5.149 4.269 ( 1.148 1.004 1.701) 2.285 4.289 ( 1.649 1.633 -0.386) 2.352 4.350 ( -1.449 -0.598 2.121) 2.638 4.410 ( 0.038 -1.900 -1.428) 2.377 4.496 ( 0.196 1.593 -0.625) 1.722 4.585 ( 0.489 -3.293 -0.326) 3.345 4.610 ( -0.343 -2.283 0.348) 2.334 4.704 ( 0.755 0.089 0.073) 0.763 4.765 ( -0.861 -1.420 4.133) 4.454 4.824 ( -0.339 -3.111 -1.977) 3.702 4.867 ( -2.440 -3.426 -4.705) 6.311 5.043 ( -0.471 1.463 1.333) 2.035 5.118 ( 0.894 -1.439 -0.821) 1.883 6.289 ( 1.436 0.712 1.368) 2.108 6.353 ( 2.599 0.328 2.107) 3.362 6.404 ( -1.177 0.757 -1.171) 1.825 6.425 ( -3.189 0.759 -2.814) 4.320 8.152 ( -0.089 -2.631 -0.035) 2.632 8.221 ( -0.334 -4.005 -0.287) 4.030 8.296 ( 0.455 1.333 -0.399) 1.464 8.418 ( -0.145 -1.568 -0.272) 1.598 8.464 ( 0.310 -4.652 0.002) 4.662 8.486 ( 0.492 -5.314 0.532) 5.363 8.867 ( 0.441 7.380 -0.532) 7.412 8.910 ( 0.009 7.247 0.051) 7.247 9.343 ( 1.621 -0.411 2.420) 2.941 9.357 ( 0.749 -1.133 2.299) 2.670 9.559 ( -0.836 -0.063 -4.197) 4.280 9.668 ( 1.547 3.422 -1.497) 4.043 9.686 ( -2.058 -2.743 1.142) 3.615 9.946 ( -1.509 1.365 -0.967) 2.253 10.424 ( 1.696 2.495 1.355) 3.307 10.463 ( -1.311 2.301 -1.860) 3.236 11.249 ( -3.601 4.171 1.456) 5.700 11.552 ( -0.919 -3.424 -1.380) 3.804 11.775 ( -1.149 -0.342 2.134) 2.448 12.064 ( 2.422 -9.195 0.731) 9.537 12.400 ( 1.562 1.307 -0.636) 2.134 12.443 ( -0.950 -0.490 0.788) 1.328 13.156 ( 0.529 4.198 -0.970) 4.341 13.439 ( 1.406 -1.459 -0.858) 2.201 13.675 ( 6.314 1.485 0.830) 6.540 13.862 ( -4.173 -6.577 0.219) 7.792 14.062 ( -1.717 0.955 0.703) 2.087 14.102 ( -2.956 -0.813 -0.716) 3.148 14.341 ( -0.300 0.198 1.481) 1.524 14.363 ( -0.158 0.324 -1.642) 1.681 14.442 ( -0.208 5.565 -0.712) 5.614 14.472 ( 0.794 1.749 -0.112) 1.924 14.575 ( 0.084 7.046 0.128) 7.048 14.632 ( 2.236 -2.875 0.074) 3.643 14.892 ( -1.158 -2.419 2.066) 3.385 14.989 ( 0.648 -3.792 -2.471) 4.572 15.165 ( 0.439 3.238 -0.443) 3.297 15.231 ( -2.105 -0.633 1.278) 2.543 15.330 ( 0.382 4.172 -0.463) 4.215 15.613 ( 0.584 -2.290 0.199) 2.371 16.540 ( 2.138 -2.706 -1.476) 3.751 16.582 ( -2.222 -2.467 0.491) 3.357 16.711 ( 1.166 1.098 3.840) 4.160 16.765 ( -0.836 0.552 -5.827) 5.912 16.944 ( -0.069 -0.127 1.969) 1.974 16.970 ( -0.048 0.178 -1.223) 1.237 17.071 ( -0.134 -0.766 1.727) 1.894 17.091 ( 0.202 -1.919 2.029) 2.801 ======================= Grid point 10 (7/39) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 0.000 10.568 0.000) 10.568 0.545 ( 0.000 10.664 0.000) 10.664 0.659 ( 0.000 -0.779 0.000) 0.779 0.711 ( 0.000 -5.343 0.000) 5.343 0.715 ( 0.000 -0.750 0.000) 0.750 0.755 ( 0.000 -6.767 0.000) 6.767 0.795 ( 0.000 3.009 0.000) 3.009 0.809 ( 0.000 0.691 0.000) 0.691 0.846 ( 0.000 0.008 0.000) 0.008 0.869 ( 0.000 1.801 0.000) 1.801 0.894 ( 0.000 -2.962 0.000) 2.962 0.909 ( 0.000 1.991 0.000) 1.991 0.920 ( 0.000 -1.719 0.000) 1.719 0.941 ( 0.000 -0.712 0.000) 0.712 0.996 ( 0.000 1.168 0.000) 1.168 0.997 ( 0.000 0.414 0.000) 0.414 1.063 ( 0.000 6.129 0.000) 6.129 1.077 ( 0.000 0.648 0.000) 0.648 1.103 ( 0.000 -0.912 0.000) 0.912 1.156 ( 0.000 -1.043 0.000) 1.043 1.208 ( 0.000 1.776 0.000) 1.776 1.220 ( 0.000 1.886 0.000) 1.886 1.248 ( 0.000 -0.262 0.000) 0.262 1.252 ( 0.000 -0.798 0.000) 0.798 1.308 ( 0.000 0.042 0.000) 0.042 1.324 ( 0.000 -1.102 0.000) 1.102 1.357 ( 0.000 1.504 0.000) 1.504 1.367 ( 0.000 1.579 0.000) 1.579 1.396 ( 0.000 -0.547 0.000) 0.547 1.417 ( 0.000 -0.332 0.000) 0.332 1.449 ( 0.000 0.591 0.000) 0.591 1.452 ( 0.000 -1.005 0.000) 1.005 1.496 ( 0.000 -0.125 0.000) 0.125 1.500 ( 0.000 0.315 0.000) 0.315 1.535 ( 0.000 0.496 0.000) 0.496 1.556 ( 0.000 -1.289 0.000) 1.289 1.584 ( 0.000 -1.006 0.000) 1.006 1.607 ( 0.000 -0.641 0.000) 0.641 1.657 ( 0.000 2.332 0.000) 2.332 1.703 ( 0.000 -1.369 0.000) 1.369 1.719 ( 0.000 -0.040 0.000) 0.040 1.754 ( 0.000 -5.145 0.000) 5.145 1.806 ( 0.000 0.781 0.000) 0.781 1.808 ( 0.000 2.232 0.000) 2.232 1.856 ( 0.000 0.781 0.000) 0.781 1.869 ( 0.000 3.226 0.000) 3.226 1.913 ( 0.000 -2.702 0.000) 2.702 1.922 ( 0.000 -0.190 0.000) 0.190 2.042 ( 0.000 -0.267 0.000) 0.267 2.051 ( 0.000 -0.834 0.000) 0.834 2.088 ( 0.000 2.654 0.000) 2.654 2.138 ( 0.000 -0.482 0.000) 0.482 2.187 ( 0.000 1.640 0.000) 1.640 2.189 ( 0.000 -0.965 0.000) 0.965 2.203 ( 0.000 -1.259 0.000) 1.259 2.221 ( 0.000 0.160 0.000) 0.160 2.243 ( 0.000 -1.339 0.000) 1.339 2.256 ( 0.000 -0.906 0.000) 0.906 2.284 ( 0.000 1.185 0.000) 1.185 2.315 ( 0.000 -1.842 0.000) 1.842 2.426 ( 0.000 1.680 0.000) 1.680 2.466 ( 0.000 -1.646 0.000) 1.646 2.549 ( 0.000 1.422 0.000) 1.422 2.587 ( 0.000 0.370 0.000) 0.370 2.629 ( 0.000 0.629 0.000) 0.629 2.631 ( 0.000 0.748 0.000) 0.748 2.653 ( 0.000 -0.947 0.000) 0.947 2.687 ( 0.000 -2.273 0.000) 2.273 2.790 ( 0.000 2.738 0.000) 2.738 2.837 ( 0.000 -1.656 0.000) 1.656 2.867 ( 0.000 1.362 0.000) 1.362 2.894 ( 0.000 2.005 0.000) 2.005 2.930 ( 0.000 3.686 0.000) 3.686 2.976 ( 0.000 0.320 0.000) 0.320 2.979 ( 0.000 0.562 0.000) 0.562 2.997 ( 0.000 -1.505 0.000) 1.505 3.025 ( 0.000 -0.617 0.000) 0.617 3.090 ( 0.000 -2.790 0.000) 2.790 3.120 ( 0.000 2.695 0.000) 2.695 3.147 ( 0.000 2.529 0.000) 2.529 3.239 ( 0.000 -4.228 0.000) 4.228 3.240 ( 0.000 -4.091 0.000) 4.091 3.300 ( 0.000 -0.247 0.000) 0.247 3.369 ( 0.000 -4.231 0.000) 4.231 3.484 ( 0.000 0.329 0.000) 0.329 3.494 ( 0.000 -0.335 0.000) 0.335 3.545 ( 0.000 1.788 0.000) 1.788 3.557 ( 0.000 2.001 0.000) 2.001 3.610 ( 0.000 0.002 0.000) 0.002 3.630 ( 0.000 1.870 0.000) 1.870 3.662 ( 0.000 0.469 0.000) 0.469 3.668 ( 0.000 -1.144 0.000) 1.144 3.741 ( 0.000 -2.808 0.000) 2.808 3.742 ( 0.000 -2.489 0.000) 2.489 3.810 ( 0.000 2.650 0.000) 2.650 3.841 ( 0.000 -1.105 0.000) 1.105 3.857 ( 0.000 -0.505 0.000) 0.505 3.899 ( 0.000 -3.384 0.000) 3.384 3.980 ( 0.000 0.956 0.000) 0.956 4.002 ( 0.000 -1.130 0.000) 1.130 4.103 ( 0.000 1.306 0.000) 1.306 4.128 ( 0.000 -1.104 0.000) 1.104 4.271 ( 0.000 3.213 0.000) 3.213 4.307 ( 0.000 1.086 0.000) 1.086 4.317 ( 0.000 3.839 0.000) 3.839 4.367 ( 0.000 0.740 0.000) 0.740 4.388 ( 0.000 -0.287 0.000) 0.287 4.448 ( 0.000 -3.682 0.000) 3.682 4.520 ( 0.000 -1.476 0.000) 1.476 4.529 ( 0.000 -2.951 0.000) 2.951 4.767 ( 0.000 2.604 0.000) 2.604 4.828 ( 0.000 -2.555 0.000) 2.555 4.894 ( 0.000 2.781 0.000) 2.781 4.938 ( 0.000 -1.065 0.000) 1.065 5.015 ( 0.000 0.741 0.000) 0.741 5.038 ( 0.000 -1.102 0.000) 1.102 6.251 ( 0.000 1.213 0.000) 1.213 6.275 ( 0.000 -0.949 0.000) 0.949 6.498 ( 0.000 1.894 0.000) 1.894 6.529 ( 0.000 -0.904 0.000) 0.904 8.137 ( 0.000 0.733 0.000) 0.733 8.175 ( 0.000 -2.630 0.000) 2.630 8.324 ( 0.000 -2.228 0.000) 2.228 8.328 ( 0.000 -1.801 0.000) 1.801 8.380 ( 0.000 1.044 0.000) 1.044 8.410 ( 0.000 -0.934 0.000) 0.934 8.973 ( 0.000 4.387 0.000) 4.387 9.009 ( 0.000 1.354 0.000) 1.354 9.219 ( 0.000 -0.956 0.000) 0.956 9.231 ( 0.000 -2.023 0.000) 2.023 9.646 ( 0.000 0.956 0.000) 0.956 9.668 ( 0.000 -0.988 0.000) 0.988 9.871 ( 0.000 5.749 0.000) 5.749 9.980 ( 0.000 -4.147 0.000) 4.147 10.471 ( 0.000 4.628 0.000) 4.628 10.545 ( 0.000 -2.178 0.000) 2.178 11.472 ( 0.000 3.921 0.000) 3.921 11.572 ( 0.000 -5.444 0.000) 5.444 11.720 ( 0.000 1.084 0.000) 1.084 11.781 ( 0.000 -4.485 0.000) 4.485 12.403 ( 0.000 2.056 0.000) 2.056 12.439 ( 0.000 -1.229 0.000) 1.229 13.187 ( 0.000 1.060 0.000) 1.060 13.228 ( 0.000 -2.799 0.000) 2.799 13.673 ( 0.000 4.980 0.000) 4.980 13.784 ( 0.000 -5.681 0.000) 5.681 14.169 ( 0.000 3.458 0.000) 3.458 14.257 ( 0.000 -3.990 0.000) 3.990 14.374 ( 0.000 1.126 0.000) 1.126 14.396 ( 0.000 -0.670 0.000) 0.670 14.403 ( 0.000 1.081 0.000) 1.081 14.423 ( 0.000 -0.922 0.000) 0.922 14.681 ( 0.000 7.295 0.000) 7.295 14.701 ( 0.000 6.288 0.000) 6.288 14.874 ( 0.000 -5.892 0.000) 5.892 14.877 ( 0.000 -5.480 0.000) 5.480 15.226 ( 0.000 1.715 0.000) 1.715 15.247 ( 0.000 0.019 0.000) 0.019 15.417 ( 0.000 4.479 0.000) 4.479 15.524 ( 0.000 -4.906 0.000) 4.906 16.506 ( 0.000 -0.251 0.000) 0.251 16.531 ( 0.000 -2.470 0.000) 2.470 16.766 ( 0.000 2.033 0.000) 2.033 16.784 ( 0.000 0.375 0.000) 0.375 16.934 ( 0.000 0.998 0.000) 0.998 16.964 ( 0.000 -1.506 0.000) 1.506 17.008 ( 0.000 0.529 0.000) 0.529 17.027 ( 0.000 -1.131 0.000) 1.131 ======================= Grid point 11 (8/39) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( -0.055 9.567 3.436) 10.165 0.565 ( 2.193 8.488 2.730) 9.182 0.654 ( -0.812 1.502 1.332) 2.166 0.699 ( -0.892 -2.115 1.046) 2.523 0.717 ( -0.631 -4.261 0.573) 4.345 0.747 ( -0.317 -4.416 1.063) 4.553 0.774 ( -2.677 1.490 0.005) 3.064 0.800 ( 0.323 1.312 -1.556) 2.061 0.820 ( -2.972 0.155 0.700) 3.057 0.854 ( -0.447 -0.361 0.616) 0.842 0.872 ( -3.046 1.337 -0.924) 3.453 0.908 ( 0.379 -2.370 0.242) 2.412 0.915 ( -1.529 -0.686 -0.101) 1.679 0.938 ( 0.448 -2.223 -1.348) 2.638 0.976 ( -2.711 0.742 -0.960) 2.970 1.001 ( -2.369 0.161 -2.429) 3.397 1.010 ( -0.631 -1.650 0.939) 2.001 1.030 ( -1.534 -2.601 -4.054) 5.055 1.132 ( 2.544 5.632 -0.328) 6.189 1.177 ( -0.932 2.522 1.791) 3.231 1.205 ( 0.876 -0.862 -0.974) 1.568 1.213 ( -0.752 -0.466 0.653) 1.099 1.233 ( 1.148 1.063 -0.705) 1.716 1.281 ( 1.327 -0.761 2.650) 3.059 1.298 ( -2.520 2.686 0.576) 3.728 1.340 ( 0.432 2.348 0.650) 2.475 1.346 ( 0.190 -1.144 1.727) 2.081 1.375 ( -0.712 0.652 0.241) 0.995 1.386 ( 0.630 -0.292 -1.850) 1.976 1.414 ( -0.086 -1.725 -0.473) 1.791 1.450 ( 0.756 -0.037 -1.096) 1.332 1.464 ( -0.725 -0.344 -2.995) 3.101 1.476 ( -1.218 1.881 3.523) 4.175 1.501 ( -0.289 0.759 1.536) 1.737 1.523 ( -0.461 -1.032 0.785) 1.376 1.550 ( -0.741 -2.578 3.637) 4.519 1.616 ( 1.102 -0.410 0.812) 1.429 1.634 ( 2.193 -0.805 -0.835) 2.481 1.656 ( 0.743 0.970 -1.543) 1.968 1.692 ( -0.451 -2.095 -1.510) 2.622 1.725 ( 1.536 1.617 -1.313) 2.588 1.767 ( -2.040 -1.061 -1.573) 2.785 1.792 ( 3.611 -0.883 -2.804) 4.656 1.807 ( 0.179 -1.365 1.268) 1.872 1.865 ( 0.591 0.501 0.097) 0.781 1.885 ( 0.455 0.784 -0.795) 1.206 1.945 ( 2.804 0.902 3.073) 4.257 1.950 ( 0.747 1.774 3.525) 4.016 2.032 ( 0.164 1.898 -1.223) 2.264 2.069 ( 0.331 -1.021 0.507) 1.187 2.101 ( 1.251 2.494 -0.286) 2.804 2.152 ( -0.044 1.245 0.181) 1.259 2.155 ( -2.196 -1.681 1.039) 2.954 2.176 ( -0.495 1.620 -2.835) 3.303 2.208 ( 0.054 -1.792 0.850) 1.984 2.209 ( 0.909 0.858 -1.549) 1.990 2.232 ( -0.781 -2.215 -0.094) 2.350 2.256 ( 0.877 -2.595 -1.039) 2.930 2.306 ( 0.089 0.194 1.039) 1.061 2.315 ( -0.138 -1.428 2.473) 2.859 2.427 ( -0.376 2.615 0.131) 2.645 2.470 ( 0.479 -0.901 -0.197) 1.040 2.534 ( -0.953 2.109 0.102) 2.316 2.583 ( -1.463 -1.167 -2.000) 2.739 2.631 ( -0.624 0.563 1.852) 2.034 2.637 ( 1.287 2.123 0.358) 2.508 2.658 ( 0.120 -0.614 1.043) 1.216 2.698 ( 1.350 -2.432 0.775) 2.888 2.774 ( -3.714 0.349 -1.589) 4.054 2.789 ( -1.542 -0.754 -0.894) 1.936 2.844 ( 0.990 5.110 -1.558) 5.433 2.918 ( 1.775 0.228 0.118) 1.794 2.935 ( -0.008 2.255 0.340) 2.281 2.974 ( -0.080 0.588 0.105) 0.603 2.998 ( 0.072 -0.971 0.564) 1.125 3.024 ( 2.306 -2.449 0.900) 3.482 3.054 ( 2.408 0.344 0.828) 2.569 3.094 ( 0.219 1.038 0.426) 1.143 3.132 ( 1.345 -0.747 0.425) 1.597 3.183 ( 1.626 0.832 2.806) 3.348 3.228 ( -0.141 -3.319 -2.817) 4.355 3.250 ( 0.186 -0.730 2.559) 2.668 3.336 ( 1.526 -1.377 3.073) 3.698 3.375 ( 1.086 -2.242 2.418) 3.472 3.467 ( -1.952 0.450 2.141) 2.932 3.490 ( -0.293 -0.392 -0.668) 0.828 3.507 ( -3.033 1.823 -2.539) 4.355 3.551 ( -1.150 -0.335 -2.713) 2.966 3.581 ( -1.714 -0.241 -0.480) 1.796 3.594 ( -0.923 -0.332 -1.615) 1.890 3.661 ( 0.037 -0.100 -1.191) 1.196 3.675 ( 0.504 -0.635 0.459) 0.932 3.741 ( 0.573 0.826 -0.163) 1.018 3.797 ( 2.691 -3.572 0.458) 4.495 3.817 ( -0.489 1.756 -0.252) 1.840 3.845 ( 2.119 2.171 -1.188) 3.258 3.866 ( 0.537 -1.380 0.395) 1.533 3.922 ( 0.819 -3.161 0.253) 3.275 3.992 ( 1.242 0.321 1.119) 1.702 4.012 ( 1.760 -1.397 -0.566) 2.317 4.110 ( 1.737 0.234 -1.306) 2.186 4.134 ( 0.156 -2.112 0.326) 2.142 4.266 ( -0.278 3.749 0.954) 3.878 4.308 ( -0.271 1.715 3.248) 3.683 4.349 ( 1.404 2.268 0.940) 2.829 4.362 ( -1.780 1.744 1.645) 2.986 4.383 ( 0.033 0.304 -0.622) 0.694 4.458 ( 1.020 -5.075 0.061) 5.177 4.529 ( 0.747 -1.136 0.750) 1.553 4.546 ( 1.912 -2.165 -1.056) 3.076 4.729 ( -3.592 2.745 1.150) 4.665 4.797 ( -2.851 -2.898 -0.374) 4.082 4.838 ( -2.631 2.646 -4.227) 5.638 4.893 ( -2.868 -2.579 -4.719) 6.095 5.043 ( 1.713 1.155 1.344) 2.464 5.067 ( 1.719 -0.981 0.683) 2.094 6.270 ( 1.441 1.216 1.452) 2.380 6.294 ( 1.465 -0.910 1.387) 2.213 6.475 ( -1.685 1.731 -1.701) 2.954 6.502 ( -2.101 -0.583 -1.901) 2.893 8.128 ( -0.791 0.180 0.051) 0.813 8.161 ( -1.149 -2.767 -0.319) 3.013 8.307 ( 0.097 0.022 -1.464) 1.467 8.341 ( 0.388 -3.484 -0.415) 3.530 8.402 ( 1.405 0.428 1.200) 1.897 8.421 ( 0.625 -0.758 0.870) 1.312 8.981 ( 0.773 3.976 -0.371) 4.068 9.010 ( 0.152 1.563 -0.144) 1.577 9.251 ( 2.435 -0.640 2.539) 3.576 9.264 ( 2.386 -1.845 2.649) 4.015 9.626 ( -1.337 0.880 -2.818) 3.241 9.650 ( -1.177 -1.366 -2.152) 2.808 9.848 ( -1.923 6.423 -0.168) 6.707 9.958 ( -1.478 -3.737 -1.058) 4.155 10.467 ( -0.204 3.807 0.172) 3.816 10.525 ( -1.448 -1.281 -0.895) 2.131 11.418 ( -4.764 4.362 1.457) 6.621 11.517 ( -3.657 -4.716 -0.841) 6.027 11.757 ( 1.736 1.167 2.176) 3.018 11.831 ( 3.125 -5.686 1.344) 6.626 12.407 ( 0.523 1.561 -0.248) 1.665 12.437 ( -0.282 -1.107 0.100) 1.147 13.209 ( 2.697 2.868 -1.044) 4.073 13.283 ( 4.997 -4.083 -0.414) 6.466 13.685 ( 1.127 4.410 0.212) 4.557 13.781 ( -0.174 -4.984 -0.674) 5.033 14.127 ( -3.923 2.232 0.823) 4.588 14.183 ( -6.087 -2.372 0.012) 6.533 14.351 ( -1.246 0.260 0.732) 1.468 14.365 ( -1.594 -0.860 0.845) 1.998 14.462 ( 4.143 1.496 -1.832) 4.770 14.495 ( 5.198 -1.316 -1.074) 5.468 14.650 ( -2.273 7.893 0.070) 8.214 14.721 ( 1.032 5.902 0.435) 6.007 14.841 ( -2.997 -5.178 1.457) 6.158 14.887 ( 1.433 -5.333 -2.575) 6.093 15.219 ( -1.009 1.810 1.092) 2.342 15.246 ( -1.328 -0.739 2.346) 2.795 15.422 ( 1.058 5.000 -1.471) 5.318 15.529 ( 1.051 -4.538 -1.432) 4.873 16.499 ( -0.152 0.142 -0.204) 0.291 16.533 ( -0.058 -3.001 -0.172) 3.006 16.743 ( -0.651 2.825 -1.136) 3.113 16.788 ( 0.024 -1.269 -2.017) 2.383 16.941 ( 0.276 1.090 1.049) 1.538 16.968 ( 0.053 -1.099 0.330) 1.149 17.026 ( 0.714 -0.054 2.975) 3.060 17.040 ( 0.759 -1.013 0.843) 1.521 ======================= Grid point 12 (9/39) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 1.994 5.664 2.963) 6.696 0.609 ( -0.283 1.441 -0.659) 1.610 0.655 ( 0.621 1.795 1.168) 2.230 0.691 ( -0.937 -1.396 1.224) 2.079 0.711 ( -0.589 1.540 0.943) 1.900 0.738 ( -1.283 0.470 -1.413) 1.966 0.757 ( -0.385 -0.173 0.999) 1.084 0.759 ( -0.969 0.968 0.193) 1.383 0.784 ( -1.020 1.866 1.041) 2.368 0.836 ( 0.040 0.937 -0.842) 1.261 0.852 ( -0.963 -3.032 0.064) 3.182 0.877 ( -0.803 -1.255 0.300) 1.519 0.910 ( -1.656 -1.206 -0.595) 2.133 0.920 ( -1.365 -0.909 0.323) 1.672 0.926 ( -0.021 0.026 -0.194) 0.197 0.945 ( -1.392 -0.200 -1.879) 2.347 0.994 ( 0.735 -5.366 -3.839) 6.638 1.002 ( -1.559 -5.111 1.777) 5.631 1.149 ( 0.068 2.488 -0.093) 2.491 1.182 ( -0.146 0.243 1.192) 1.226 1.192 ( -0.388 -0.653 -1.539) 1.716 1.219 ( 0.874 -0.820 -0.953) 1.532 1.270 ( -0.045 3.541 -0.247) 3.549 1.282 ( 1.562 2.200 1.440) 3.058 1.317 ( 0.535 0.532 1.982) 2.120 1.341 ( -1.163 0.168 0.910) 1.487 1.351 ( 0.880 0.740 -1.319) 1.750 1.370 ( -0.444 0.064 1.962) 2.013 1.383 ( -0.461 0.198 0.240) 0.556 1.412 ( -0.065 -1.887 0.155) 1.895 1.432 ( -0.332 2.478 -1.984) 3.192 1.450 ( -0.215 -0.146 1.240) 1.267 1.481 ( 0.361 -0.148 -0.767) 0.860 1.499 ( -0.505 -0.296 0.535) 0.793 1.542 ( 0.927 -0.943 0.403) 1.383 1.560 ( -0.123 -1.848 2.631) 3.217 1.616 ( -0.700 0.534 -4.334) 4.422 1.639 ( 0.752 -0.976 -0.268) 1.261 1.677 ( 0.822 -0.274 1.532) 1.760 1.699 ( 0.371 -1.705 -0.123) 1.750 1.724 ( -1.268 0.641 0.548) 1.523 1.742 ( 0.806 -0.720 -0.935) 1.429 1.833 ( 2.723 -0.651 -2.936) 4.057 1.837 ( 1.039 -0.809 1.990) 2.386 1.869 ( -0.246 0.766 0.019) 0.805 1.880 ( -0.822 0.718 -0.259) 1.122 1.980 ( 0.530 2.800 2.123) 3.554 2.004 ( 1.162 0.628 1.043) 1.683 2.038 ( 1.053 3.217 -0.333) 3.402 2.074 ( -0.650 -0.292 0.911) 1.156 2.078 ( -1.707 3.910 -0.501) 4.296 2.132 ( -1.044 0.660 -0.253) 1.261 2.151 ( 1.247 0.762 -1.331) 1.976 2.185 ( 1.367 -0.520 -0.441) 1.528 2.203 ( -0.758 -1.338 -0.125) 1.543 2.217 ( 0.267 0.353 -0.321) 0.546 2.232 ( 0.849 -2.294 -0.229) 2.457 2.274 ( 0.702 -4.282 0.427) 4.360 2.306 ( -0.380 0.023 0.843) 0.925 2.326 ( -0.163 -1.824 0.767) 1.986 2.413 ( -0.695 4.396 -0.059) 4.451 2.483 ( 1.150 0.545 -0.084) 1.276 2.517 ( -1.773 -0.219 0.111) 1.790 2.542 ( -0.286 -0.601 -1.685) 1.811 2.612 ( -1.575 2.612 -0.035) 3.050 2.649 ( -0.291 0.318 0.718) 0.838 2.676 ( 0.487 1.032 0.600) 1.289 2.718 ( -0.130 0.659 1.059) 1.254 2.737 ( -0.107 -2.531 0.439) 2.571 2.747 ( -0.788 -2.477 -1.374) 2.940 2.887 ( 3.359 4.487 -1.604) 5.831 2.931 ( -0.827 1.576 0.004) 1.780 2.938 ( 0.119 2.365 0.444) 2.410 2.987 ( 1.011 -1.261 0.483) 1.687 3.000 ( -0.375 -1.255 0.492) 1.399 3.047 ( 0.177 -3.022 0.273) 3.040 3.094 ( -0.047 0.701 2.024) 2.142 3.106 ( 1.591 1.706 -1.608) 2.833 3.151 ( 0.145 -1.363 0.667) 1.524 3.215 ( 1.665 -3.439 -3.395) 5.111 3.249 ( 2.085 0.385 3.232) 3.866 3.256 ( -1.328 2.374 3.012) 4.059 3.366 ( 0.328 -2.257 0.139) 2.285 3.397 ( -2.116 -3.452 2.341) 4.677 3.437 ( -1.565 4.251 -1.732) 4.850 3.459 ( 0.387 2.473 -0.082) 2.504 3.489 ( -0.191 1.070 0.734) 1.312 3.519 ( 0.129 -1.479 -0.626) 1.611 3.556 ( -0.283 -1.065 -0.850) 1.392 3.572 ( -0.369 -2.811 -0.576) 2.893 3.645 ( -0.284 0.198 -1.994) 2.024 3.676 ( -0.662 -1.738 -0.351) 1.892 3.759 ( 0.590 0.992 0.809) 1.410 3.799 ( -0.424 -2.794 1.429) 3.167 3.846 ( 1.017 2.399 1.103) 2.830 3.863 ( 0.525 2.820 -1.156) 3.093 3.873 ( 0.552 -0.232 -1.963) 2.052 3.926 ( 0.150 -2.611 0.240) 2.627 4.025 ( 1.235 0.548 0.354) 1.397 4.053 ( 1.618 -2.085 -0.097) 2.641 4.139 ( 0.471 -1.095 -0.364) 1.246 4.143 ( 1.562 -1.280 -0.303) 2.043 4.281 ( 0.920 2.089 0.990) 2.489 4.306 ( -1.626 0.957 0.727) 2.022 4.341 ( -0.233 2.315 0.717) 2.435 4.364 ( -1.626 0.140 2.120) 2.675 4.385 ( 0.690 1.616 -0.471) 1.819 4.474 ( 0.598 -4.677 -0.042) 4.715 4.548 ( 1.107 1.325 -0.314) 1.755 4.577 ( 0.870 -1.193 0.236) 1.495 4.689 ( -1.122 0.563 1.082) 1.657 4.749 ( -1.724 -3.556 2.173) 4.510 4.772 ( -1.293 0.657 -2.941) 3.279 4.802 ( -2.676 -2.015 -5.141) 6.136 5.072 ( 0.588 1.212 0.571) 1.463 5.094 ( 0.741 -0.947 0.143) 1.211 6.313 ( 1.588 1.336 1.604) 2.623 6.340 ( 1.965 -1.143 1.856) 2.934 6.428 ( -1.551 1.203 -1.749) 2.629 6.440 ( -2.458 0.157 -2.142) 3.264 8.115 ( -0.465 -0.534 -0.050) 0.710 8.140 ( -0.675 -2.883 -0.193) 2.967 8.307 ( 0.427 0.409 -0.579) 0.828 8.341 ( -0.022 -3.029 -0.180) 3.034 8.429 ( 0.631 -0.417 0.497) 0.905 8.435 ( 0.325 -0.538 0.409) 0.750 8.989 ( 0.289 3.660 -0.253) 3.680 9.012 ( 0.127 1.781 -0.100) 1.788 9.324 ( 2.478 -0.355 2.728) 3.703 9.333 ( 2.292 -1.033 2.405) 3.479 9.567 ( -1.882 0.790 -3.217) 3.810 9.599 ( -2.022 -2.438 -2.167) 3.838 9.822 ( -0.531 6.792 0.053) 6.813 9.929 ( -0.846 -2.989 -0.335) 3.124 10.472 ( 0.532 1.879 0.415) 1.997 10.494 ( -1.153 0.141 -0.650) 1.331 11.354 ( -2.278 5.344 0.830) 5.868 11.464 ( -1.470 -4.756 -0.188) 4.982 11.786 ( 0.284 1.983 0.995) 2.237 11.880 ( 1.194 -7.008 0.635) 7.138 12.417 ( 0.651 0.581 -0.396) 0.958 12.430 ( -0.506 -0.656 0.293) 0.879 13.255 ( 2.029 5.012 -0.446) 5.426 13.365 ( 2.970 -4.974 -0.312) 5.802 13.717 ( 2.154 2.085 -0.133) 3.000 13.763 ( -1.450 -2.774 -0.449) 3.162 14.069 ( -2.146 0.263 0.688) 2.269 14.083 ( -3.603 -0.902 0.178) 3.718 14.338 ( -0.549 -0.013 0.481) 0.730 14.349 ( -0.375 -0.958 -0.379) 1.096 14.512 ( 1.966 2.313 -0.991) 3.194 14.566 ( 2.399 -2.440 -0.347) 3.439 14.614 ( -1.326 8.337 0.176) 8.444 14.737 ( 0.335 4.807 0.383) 4.834 14.802 ( -1.449 -3.638 0.580) 3.959 14.897 ( 0.780 -5.214 -1.063) 5.378 15.212 ( -0.015 1.241 0.322) 1.282 15.226 ( -1.711 -0.219 1.351) 2.191 15.434 ( 0.763 5.273 -0.777) 5.384 15.540 ( 0.668 -4.405 -0.563) 4.491 16.501 ( 0.359 -0.419 -0.199) 0.587 16.525 ( -0.495 -2.377 -0.097) 2.430 16.737 ( 0.148 1.609 0.252) 1.635 16.767 ( -0.512 -0.819 -1.686) 1.943 16.952 ( 0.120 0.855 0.780) 1.164 16.969 ( 0.060 -0.431 -0.268) 0.511 17.053 ( 0.026 -0.593 2.096) 2.179 17.057 ( 0.661 -0.976 -0.010) 1.178 ======================= Grid point 25 (10/39) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.220 ( -0.656 0.000 12.005) 12.023 0.236 ( -0.206 0.000 12.888) 12.890 0.542 ( 0.195 0.000 26.612) 26.613 0.625 ( -1.901 0.000 -1.008) 2.151 0.716 ( -0.338 0.000 -2.932) 2.952 0.737 ( 2.426 0.000 -0.456) 2.469 0.759 ( 0.649 0.000 -0.184) 0.674 0.779 ( -2.057 0.000 -5.638) 6.002 0.789 ( 0.582 0.000 2.691) 2.753 0.839 ( 3.233 0.000 0.508) 3.272 0.904 ( -1.083 0.000 -0.380) 1.148 0.916 ( -1.088 0.000 0.332) 1.137 0.956 ( -0.914 0.000 -5.605) 5.680 0.960 ( 0.296 0.000 -1.637) 1.664 0.992 ( -1.510 0.000 0.755) 1.689 1.022 ( -1.199 0.000 1.569) 1.975 1.056 ( -1.675 0.000 1.627) 2.335 1.080 ( -0.601 0.000 -1.979) 2.069 1.095 ( 3.204 0.000 -5.201) 6.108 1.136 ( 1.814 0.000 -3.879) 4.282 1.141 ( 1.126 0.000 1.710) 2.047 1.214 ( -0.107 0.000 -0.980) 0.986 1.263 ( 1.491 0.000 1.894) 2.410 1.271 ( 1.359 0.000 -2.026) 2.440 1.320 ( -1.076 0.000 -3.044) 3.228 1.332 ( -1.039 0.000 2.818) 3.003 1.355 ( -0.947 0.000 1.994) 2.207 1.368 ( 0.237 0.000 0.224) 0.326 1.400 ( -1.411 0.000 2.046) 2.485 1.405 ( -1.019 0.000 1.066) 1.474 1.470 ( -0.120 0.000 -0.578) 0.590 1.480 ( 3.958 0.000 0.845) 4.047 1.487 ( 1.077 0.000 0.299) 1.117 1.502 ( 1.441 0.000 -2.784) 3.135 1.538 ( 0.270 0.000 0.481) 0.552 1.560 ( 1.679 0.000 0.575) 1.775 1.602 ( 1.375 0.000 -2.059) 2.476 1.647 ( -0.899 0.000 -1.741) 1.959 1.687 ( -3.083 0.000 -2.696) 4.095 1.697 ( -0.624 0.000 3.662) 3.715 1.698 ( 1.333 0.000 3.526) 3.770 1.741 ( -2.882 0.000 3.704) 4.693 1.808 ( -0.314 0.000 0.157) 0.351 1.824 ( -2.142 0.000 0.986) 2.358 1.864 ( -0.099 0.000 -4.476) 4.477 1.903 ( 0.239 0.000 10.882) 10.884 1.931 ( 0.146 0.000 2.412) 2.417 1.956 ( 0.094 0.000 -1.578) 1.581 1.988 ( 1.353 0.000 -1.799) 2.250 1.992 ( -0.316 0.000 -0.686) 0.755 2.077 ( 0.903 0.000 -1.876) 2.082 2.122 ( -1.178 0.000 5.055) 5.190 2.145 ( -2.414 0.000 0.581) 2.483 2.205 ( 1.294 0.000 2.268) 2.611 2.235 ( -3.013 0.000 2.072) 3.657 2.246 ( 1.323 0.000 3.549) 3.787 2.282 ( -1.093 0.000 1.375) 1.757 2.311 ( -2.348 0.000 2.093) 3.145 2.327 ( -3.043 0.000 3.381) 4.549 2.353 ( -0.584 0.000 -1.311) 1.435 2.385 ( -0.765 0.000 0.759) 1.078 2.408 ( -0.223 0.000 2.353) 2.363 2.491 ( 1.232 0.000 0.076) 1.234 2.545 ( 1.690 0.000 0.052) 1.691 2.612 ( -1.209 0.000 -4.562) 4.719 2.661 ( 0.590 0.000 -3.298) 3.350 2.662 ( 1.247 0.000 -0.856) 1.512 2.685 ( 1.704 0.000 -3.817) 4.180 2.699 ( -1.694 0.000 -0.464) 1.756 2.730 ( 1.698 0.000 -1.002) 1.971 2.759 ( 13.511 0.000 -1.593) 13.605 2.798 ( 3.106 0.000 -5.219) 6.073 2.854 ( 1.300 0.000 1.152) 1.737 2.884 ( 2.993 0.000 -2.348) 3.804 3.000 ( -7.912 0.000 0.635) 7.938 3.037 ( 1.393 0.000 -1.240) 1.865 3.044 ( -1.317 0.000 -1.792) 2.224 3.138 ( -0.303 0.000 -6.540) 6.547 3.159 ( -0.187 0.000 1.492) 1.504 3.237 ( 1.513 0.000 2.224) 2.690 3.270 ( -1.358 0.000 0.559) 1.468 3.308 ( -2.787 0.000 -6.917) 7.457 3.411 ( 0.969 0.000 -0.119) 0.977 3.417 ( 3.303 0.000 -0.535) 3.346 3.455 ( -5.309 0.000 0.141) 5.311 3.513 ( 1.346 0.000 1.207) 1.809 3.522 ( 1.911 0.000 4.013) 4.445 3.587 ( 1.137 0.000 3.173) 3.370 3.621 ( -2.117 0.000 7.370) 7.668 3.629 ( -0.454 0.000 3.425) 3.455 3.683 ( 1.306 0.000 1.345) 1.874 3.684 ( -0.317 0.000 -1.563) 1.595 3.717 ( 0.095 0.000 -0.421) 0.432 3.803 ( 0.257 0.000 0.211) 0.333 3.822 ( 0.671 0.000 -1.747) 1.871 3.941 ( -6.608 0.000 0.301) 6.615 3.957 ( 0.292 0.000 0.098) 0.308 3.964 ( 2.394 0.000 2.868) 3.736 4.036 ( 2.624 0.000 -2.315) 3.499 4.085 ( 1.313 0.000 -0.687) 1.482 4.096 ( 1.226 0.000 1.741) 2.129 4.121 ( -3.720 0.000 1.161) 3.897 4.184 ( 0.526 0.000 -0.892) 1.036 4.209 ( 0.151 0.000 2.788) 2.792 4.256 ( -2.247 0.000 2.696) 3.509 4.407 ( 1.303 0.000 -3.566) 3.797 4.457 ( 0.669 0.000 -0.685) 0.957 4.526 ( 2.814 0.000 -0.424) 2.845 4.542 ( -1.660 0.000 -4.965) 5.235 4.631 ( 0.071 0.000 0.496) 0.501 4.732 ( -3.651 0.000 -4.383) 5.704 4.774 ( -7.323 0.000 -2.330) 7.685 4.917 ( -2.098 0.000 2.452) 3.227 4.923 ( 13.671 0.000 -1.158) 13.720 5.009 ( -2.207 0.000 -2.455) 3.302 5.068 ( 3.052 0.000 0.321) 3.069 6.243 ( 0.372 0.000 2.357) 2.386 6.308 ( 0.210 0.000 1.465) 1.480 6.420 ( -0.242 0.000 -1.779) 1.795 6.427 ( -0.297 0.000 -1.279) 1.313 8.213 ( -0.581 0.000 -0.068) 0.585 8.216 ( 0.517 0.000 -0.645) 0.826 8.286 ( -0.427 0.000 0.333) 0.542 8.369 ( -0.715 0.000 -1.588) 1.741 8.495 ( 0.571 0.000 -2.610) 2.672 8.585 ( 2.389 0.000 -5.051) 5.588 8.720 ( -2.565 0.000 8.457) 8.838 8.857 ( -2.601 0.000 5.213) 5.826 9.298 ( 2.780 0.000 -0.016) 2.780 9.326 ( 4.626 0.000 -2.605) 5.309 9.486 ( -2.985 0.000 1.700) 3.435 9.566 ( -2.082 0.000 -6.451) 6.779 9.829 ( -1.066 0.000 6.264) 6.354 10.017 ( -2.929 0.000 -3.081) 4.251 10.312 ( 1.965 0.000 1.340) 2.378 10.319 ( 0.230 0.000 0.053) 0.236 11.407 ( 2.779 0.000 5.359) 6.037 11.800 ( -13.016 0.000 2.524) 13.258 11.896 ( 6.628 0.000 -4.482) 8.002 11.961 ( 6.463 0.000 6.342) 9.055 12.224 ( 7.926 0.000 -12.665) 14.941 12.437 ( -2.353 0.000 -4.970) 5.499 13.181 ( -1.240 0.000 0.781) 1.465 13.419 ( -0.039 0.000 -5.114) 5.114 13.624 ( -8.695 0.000 8.854) 12.410 13.954 ( 3.026 0.000 -1.276) 3.284 14.159 ( -2.039 0.000 1.633) 2.612 14.262 ( -0.870 0.000 1.320) 1.581 14.291 ( -0.181 0.000 -1.811) 1.820 14.363 ( 3.400 0.000 0.463) 3.431 14.403 ( 2.127 0.000 1.436) 2.566 14.455 ( -3.881 0.000 -0.948) 3.995 14.516 ( 0.246 0.000 7.167) 7.171 14.572 ( -3.095 0.000 6.203) 6.933 14.849 ( 3.105 0.000 -1.627) 3.506 15.036 ( -1.736 0.000 -2.847) 3.335 15.156 ( 4.771 0.000 -0.857) 4.847 15.181 ( -2.924 0.000 3.098) 4.260 15.288 ( 2.224 0.000 -6.716) 7.074 15.519 ( 3.574 0.000 -6.654) 7.553 16.529 ( -1.620 0.000 1.064) 1.938 16.629 ( 1.730 0.000 0.761) 1.890 16.677 ( -1.683 0.000 -0.085) 1.686 16.722 ( -1.274 0.000 1.693) 2.119 16.951 ( 0.726 0.000 1.842) 1.980 17.031 ( -1.104 0.000 7.037) 7.123 17.037 ( 0.665 0.000 -2.071) 2.175 17.607 ( -4.769 0.000 -6.115) 7.755 ======================= Grid point 26 (11/39) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( 7.336 0.000 9.188) 11.758 0.374 ( 6.675 0.000 9.246) 11.404 0.584 ( -0.949 0.000 -0.710) 1.185 0.707 ( 1.277 0.000 -2.580) 2.879 0.713 ( -0.452 0.000 -3.412) 3.442 0.764 ( 3.781 0.000 4.227) 5.671 0.767 ( 0.253 0.000 -0.645) 0.692 0.773 ( 0.602 0.000 0.432) 0.741 0.791 ( -2.245 0.000 1.908) 2.946 0.829 ( -2.992 0.000 -2.821) 4.112 0.886 ( -1.015 0.000 0.205) 1.036 0.906 ( -0.729 0.000 -4.783) 4.838 0.918 ( -1.430 0.000 0.657) 1.573 0.963 ( 2.176 0.000 5.253) 5.686 0.968 ( -0.339 0.000 0.425) 0.544 0.982 ( -2.334 0.000 1.267) 2.656 1.046 ( -0.929 0.000 0.992) 1.359 1.091 ( 0.670 0.000 5.815) 5.853 1.123 ( 3.774 0.000 -4.191) 5.640 1.132 ( 1.847 0.000 -3.953) 4.363 1.172 ( 0.492 0.000 1.818) 1.884 1.213 ( -1.494 0.000 -5.016) 5.233 1.220 ( -0.651 0.000 2.010) 2.113 1.297 ( 1.650 0.000 0.176) 1.660 1.300 ( -3.086 0.000 0.269) 3.098 1.323 ( 0.052 0.000 0.171) 0.179 1.351 ( -0.770 0.000 1.001) 1.262 1.385 ( 0.135 0.000 -1.410) 1.416 1.385 ( 0.036 0.000 2.536) 2.536 1.424 ( 1.719 0.000 0.907) 1.943 1.453 ( -1.280 0.000 -0.732) 1.474 1.468 ( -0.526 0.000 1.296) 1.399 1.518 ( 0.572 0.000 -1.218) 1.346 1.532 ( -0.828 0.000 1.674) 1.868 1.555 ( -1.536 0.000 2.407) 2.855 1.595 ( 4.173 0.000 -1.097) 4.314 1.616 ( -0.793 0.000 -1.913) 2.071 1.621 ( -0.208 0.000 -0.819) 0.845 1.653 ( 2.453 0.000 -0.344) 2.477 1.720 ( 0.682 0.000 0.512) 0.853 1.739 ( -4.078 0.000 1.107) 4.225 1.760 ( 3.149 0.000 -2.554) 4.054 1.768 ( 0.024 0.000 3.063) 3.063 1.815 ( 0.318 0.000 -4.073) 4.085 1.823 ( 1.120 0.000 -0.026) 1.120 1.916 ( -0.751 0.000 -3.952) 4.023 1.956 ( -1.616 0.000 3.814) 4.142 1.967 ( -0.527 0.000 0.793) 0.952 1.983 ( -1.206 0.000 3.877) 4.060 2.027 ( 3.807 0.000 3.023) 4.861 2.085 ( 0.300 0.000 1.891) 1.915 2.094 ( -3.979 0.000 2.187) 4.541 2.124 ( -1.539 0.000 4.046) 4.329 2.205 ( -0.763 0.000 3.369) 3.454 2.227 ( -3.336 0.000 2.143) 3.965 2.251 ( 1.466 0.000 -0.965) 1.755 2.294 ( -1.781 0.000 3.366) 3.808 2.299 ( 1.512 0.000 3.403) 3.724 2.314 ( -0.359 0.000 0.823) 0.898 2.344 ( 0.297 0.000 -0.963) 1.008 2.402 ( 0.762 0.000 -0.024) 0.762 2.410 ( -1.097 0.000 1.115) 1.564 2.498 ( 0.282 0.000 -0.502) 0.576 2.563 ( -0.518 0.000 -4.431) 4.461 2.571 ( 0.285 0.000 1.155) 1.189 2.633 ( -0.510 0.000 -0.391) 0.642 2.654 ( -2.360 0.000 1.590) 2.845 2.681 ( 0.352 0.000 -4.515) 4.529 2.682 ( 1.460 0.000 -0.577) 1.570 2.760 ( 2.634 0.000 -3.052) 4.031 2.838 ( -0.917 0.000 -1.053) 1.397 2.887 ( 6.305 0.000 -3.925) 7.427 2.897 ( 1.819 0.000 -3.656) 4.083 2.909 ( 4.623 0.000 -4.697) 6.590 2.958 ( 1.058 0.000 1.312) 1.686 3.036 ( 1.168 0.000 -1.925) 2.252 3.050 ( 1.136 0.000 -0.248) 1.162 3.092 ( -0.391 0.000 -5.137) 5.152 3.152 ( -0.588 0.000 0.226) 0.630 3.220 ( -0.342 0.000 -7.160) 7.169 3.265 ( -0.669 0.000 1.909) 2.023 3.316 ( 0.290 0.000 3.840) 3.851 3.344 ( -6.315 0.000 2.094) 6.653 3.416 ( 1.249 0.000 -0.337) 1.294 3.462 ( 0.869 0.000 0.587) 1.048 3.531 ( 1.628 0.000 -1.550) 2.248 3.558 ( 0.451 0.000 1.247) 1.326 3.573 ( -3.330 0.000 3.850) 5.091 3.600 ( -4.864 0.000 7.114) 8.618 3.659 ( -0.757 0.000 -0.900) 1.176 3.678 ( 1.147 0.000 0.853) 1.429 3.702 ( 0.022 0.000 -0.007) 0.023 3.733 ( 1.268 0.000 0.434) 1.340 3.806 ( -1.561 0.000 2.122) 2.634 3.826 ( 0.597 0.000 -2.211) 2.290 3.844 ( -4.033 0.000 2.543) 4.768 3.969 ( 0.637 0.000 0.828) 1.045 4.021 ( 1.619 0.000 -0.072) 1.621 4.045 ( 1.659 0.000 -3.848) 4.190 4.055 ( -3.941 0.000 2.696) 4.775 4.130 ( 2.814 0.000 -0.034) 2.815 4.143 ( 0.443 0.000 -0.378) 0.582 4.165 ( 0.338 0.000 -0.228) 0.407 4.234 ( -0.187 0.000 1.797) 1.807 4.252 ( 1.505 0.000 0.868) 1.737 4.389 ( 0.435 0.000 -3.058) 3.089 4.458 ( -3.800 0.000 -1.185) 3.981 4.468 ( 0.580 0.000 0.476) 0.750 4.598 ( 3.321 0.000 1.218) 3.537 4.636 ( -0.654 0.000 -3.678) 3.736 4.655 ( 1.783 0.000 1.626) 2.413 4.788 ( 4.325 0.000 -2.390) 4.941 4.881 ( -2.221 0.000 1.813) 2.867 4.912 ( -5.913 0.000 -3.460) 6.851 5.040 ( 4.655 0.000 -6.508) 8.001 5.100 ( -1.273 0.000 0.691) 1.448 6.280 ( 1.454 0.000 2.978) 3.314 6.329 ( 0.974 0.000 1.342) 1.658 6.398 ( -0.798 0.000 -1.587) 1.776 6.414 ( -0.410 0.000 -3.054) 3.082 8.200 ( -0.479 0.000 -0.227) 0.530 8.234 ( 1.427 0.000 -0.342) 1.468 8.284 ( -0.002 0.000 0.840) 0.840 8.381 ( 1.821 0.000 -2.679) 3.240 8.488 ( 0.732 0.000 -3.188) 3.271 8.615 ( 3.570 0.000 -5.604) 6.644 8.729 ( -2.566 0.000 8.638) 9.011 8.860 ( -0.979 0.000 4.928) 5.024 9.349 ( 2.117 0.000 -1.776) 2.763 9.356 ( -0.631 0.000 -2.061) 2.155 9.498 ( 4.096 0.000 -0.085) 4.097 9.515 ( 0.671 0.000 -3.179) 3.249 9.843 ( -1.552 0.000 5.082) 5.314 9.935 ( -3.319 0.000 -1.166) 3.518 10.361 ( 2.138 0.000 0.247) 2.152 10.364 ( 3.365 0.000 -2.104) 3.968 11.414 ( -8.885 0.000 7.954) 11.925 11.615 ( -4.213 0.000 1.179) 4.375 11.831 ( -4.360 0.000 -8.330) 9.402 12.130 ( 6.188 0.000 5.056) 7.991 12.289 ( 5.246 0.000 -5.570) 7.651 12.374 ( 0.204 0.000 -7.855) 7.858 13.176 ( -1.302 0.000 4.024) 4.230 13.394 ( 1.184 0.000 -4.916) 5.056 13.614 ( 1.179 0.000 10.677) 10.742 14.023 ( 4.696 0.000 -0.907) 4.783 14.111 ( -3.800 0.000 1.256) 4.002 14.163 ( -9.302 0.000 1.998) 9.514 14.277 ( 0.319 0.000 -2.941) 2.958 14.376 ( -2.570 0.000 -3.391) 4.255 14.437 ( 2.569 0.000 3.291) 4.174 14.456 ( 1.472 0.000 1.913) 2.413 14.517 ( -3.073 0.000 5.085) 5.941 14.636 ( 2.987 0.000 5.382) 6.156 14.896 ( 2.411 0.000 -1.078) 2.641 14.987 ( -0.123 0.000 -5.350) 5.351 15.142 ( -2.079 0.000 1.884) 2.806 15.241 ( 2.979 0.000 -0.028) 2.979 15.270 ( 0.063 0.000 -4.640) 4.640 15.544 ( 3.736 0.000 -7.660) 8.523 16.527 ( 0.322 0.000 2.096) 2.121 16.640 ( 0.703 0.000 -4.726) 4.778 16.703 ( 2.631 0.000 2.643) 3.729 16.710 ( -1.148 0.000 2.014) 2.318 16.959 ( -0.270 0.000 -0.647) 0.701 17.041 ( 0.940 0.000 -2.384) 2.563 17.045 ( -3.249 0.000 8.887) 9.462 17.357 ( -12.901 0.000 3.769) 13.441 ======================= Grid point 27 (12/39) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 3.438 0.000 4.120) 5.366 0.556 ( 7.361 0.000 3.689) 8.234 0.575 ( 0.884 0.000 1.600) 1.828 0.627 ( -6.812 0.000 -4.980) 8.438 0.701 ( -3.936 0.000 -2.048) 4.437 0.739 ( 1.150 0.000 -0.991) 1.518 0.750 ( -0.779 0.000 -1.226) 1.452 0.759 ( 0.844 0.000 1.460) 1.686 0.785 ( -1.692 0.000 1.346) 2.162 0.793 ( 1.658 0.000 -4.074) 4.398 0.870 ( -0.038 0.000 -1.911) 1.911 0.888 ( 0.809 0.000 1.586) 1.781 0.889 ( -0.596 0.000 -1.511) 1.624 0.955 ( -0.685 0.000 1.755) 1.884 0.991 ( 1.540 0.000 2.404) 2.854 1.009 ( -0.072 0.000 0.821) 0.824 1.042 ( 0.744 0.000 -0.703) 1.024 1.104 ( 2.225 0.000 -7.720) 8.034 1.146 ( 0.965 0.000 -1.626) 1.891 1.175 ( -1.026 0.000 -1.495) 1.813 1.182 ( -0.655 0.000 0.734) 0.984 1.206 ( -2.371 0.000 2.484) 3.434 1.238 ( -2.241 0.000 -0.299) 2.261 1.261 ( 0.726 0.000 1.546) 1.708 1.278 ( -5.558 0.000 0.017) 5.558 1.342 ( 2.480 0.000 1.008) 2.677 1.355 ( 2.612 0.000 10.169) 10.499 1.387 ( -1.126 0.000 1.727) 2.061 1.392 ( -0.270 0.000 0.031) 0.272 1.445 ( -0.143 0.000 -0.436) 0.459 1.459 ( 0.723 0.000 0.768) 1.055 1.459 ( 1.929 0.000 -2.112) 2.860 1.520 ( -0.888 0.000 1.181) 1.477 1.521 ( -1.370 0.000 2.283) 2.663 1.534 ( -0.414 0.000 -1.436) 1.494 1.584 ( -1.514 0.000 -0.288) 1.541 1.591 ( -1.273 0.000 -2.975) 3.236 1.651 ( -0.088 0.000 2.752) 2.753 1.695 ( 1.543 0.000 1.314) 2.027 1.696 ( 2.471 0.000 0.178) 2.477 1.737 ( 2.105 0.000 -6.048) 6.404 1.773 ( 3.644 0.000 -2.905) 4.660 1.794 ( -0.752 0.000 1.501) 1.679 1.825 ( -1.100 0.000 -0.256) 1.129 1.852 ( 0.956 0.000 0.353) 1.019 1.883 ( 0.806 0.000 -4.311) 4.386 1.935 ( -0.109 0.000 -0.093) 0.144 1.955 ( -0.592 0.000 1.510) 1.622 1.970 ( -3.557 0.000 4.942) 6.089 2.033 ( -4.472 0.000 3.325) 5.572 2.094 ( 0.609 0.000 3.529) 3.581 2.126 ( 0.567 0.000 2.821) 2.877 2.132 ( -0.550 0.000 4.305) 4.340 2.202 ( -1.873 0.000 1.578) 2.449 2.216 ( -1.183 0.000 4.288) 4.448 2.256 ( -1.802 0.000 1.408) 2.287 2.265 ( 0.929 0.000 -0.813) 1.234 2.326 ( 1.092 0.000 0.073) 1.094 2.343 ( -0.816 0.000 1.312) 1.546 2.350 ( 0.573 0.000 1.897) 1.981 2.387 ( -0.879 0.000 -0.034) 0.879 2.410 ( 1.490 0.000 -0.293) 1.518 2.507 ( 1.164 0.000 -0.729) 1.373 2.546 ( 1.476 0.000 -2.587) 2.978 2.568 ( -0.497 0.000 -0.712) 0.869 2.615 ( -3.441 0.000 2.142) 4.053 2.630 ( -0.317 0.000 -0.145) 0.349 2.683 ( 2.751 0.000 -1.611) 3.188 2.720 ( 1.170 0.000 2.215) 2.505 2.773 ( 1.396 0.000 -5.105) 5.292 2.829 ( 0.359 0.000 -1.786) 1.822 2.872 ( -0.783 0.000 -3.436) 3.524 2.919 ( -0.640 0.000 -4.113) 4.163 2.958 ( 1.023 0.000 -4.910) 5.015 2.973 ( 4.341 0.000 -5.707) 7.171 3.030 ( 0.467 0.000 -4.928) 4.950 3.075 ( 0.631 0.000 -0.130) 0.644 3.089 ( 2.063 0.000 -1.997) 2.871 3.146 ( 0.381 0.000 -1.237) 1.294 3.207 ( 3.609 0.000 -6.162) 7.141 3.238 ( -2.169 0.000 -0.405) 2.207 3.292 ( -2.955 0.000 2.767) 4.049 3.305 ( -0.580 0.000 6.948) 6.972 3.440 ( 0.752 0.000 -2.481) 2.593 3.466 ( -1.415 0.000 5.341) 5.526 3.502 ( -4.012 0.000 2.590) 4.775 3.542 ( -5.226 0.000 7.048) 8.774 3.551 ( -0.654 0.000 -2.479) 2.563 3.594 ( 2.369 0.000 -0.061) 2.369 3.675 ( -2.268 0.000 -2.115) 3.101 3.676 ( 2.139 0.000 3.420) 4.034 3.706 ( 1.912 0.000 0.667) 2.025 3.742 ( -0.632 0.000 -3.322) 3.382 3.766 ( -2.033 0.000 2.744) 3.415 3.799 ( -0.193 0.000 -2.016) 2.025 3.840 ( -1.218 0.000 3.197) 3.421 3.986 ( 0.553 0.000 0.384) 0.673 4.016 ( 0.898 0.000 -2.347) 2.513 4.039 ( 0.011 0.000 1.564) 1.564 4.057 ( 1.039 0.000 -5.756) 5.849 4.111 ( -1.534 0.000 3.747) 4.049 4.174 ( 1.674 0.000 0.164) 1.682 4.215 ( 2.301 0.000 0.040) 2.301 4.221 ( -0.887 0.000 1.095) 1.409 4.287 ( 0.805 0.000 -0.026) 0.806 4.385 ( -2.526 0.000 -0.250) 2.538 4.424 ( 2.162 0.000 1.168) 2.457 4.475 ( -0.359 0.000 -0.934) 1.000 4.613 ( 0.674 0.000 -4.886) 4.933 4.632 ( -0.320 0.000 1.335) 1.373 4.715 ( 2.380 0.000 3.899) 4.568 4.765 ( -5.311 0.000 -5.410) 7.581 4.857 ( 3.951 0.000 -2.521) 4.686 4.902 ( 1.800 0.000 5.277) 5.575 5.023 ( -2.819 0.000 -2.721) 3.918 5.101 ( 2.546 0.000 -1.805) 3.121 6.306 ( -1.022 0.000 0.711) 1.245 6.344 ( -0.186 0.000 -1.312) 1.325 6.386 ( 0.375 0.000 1.321) 1.373 6.401 ( 1.509 0.000 -0.247) 1.529 8.198 ( 0.168 0.000 0.339) 0.379 8.252 ( 0.718 0.000 -0.627) 0.953 8.295 ( -0.091 0.000 1.844) 1.847 8.393 ( 1.334 0.000 -2.129) 2.512 8.484 ( 1.303 0.000 -3.527) 3.760 8.638 ( 2.872 0.000 -5.714) 6.395 8.732 ( -3.127 0.000 8.695) 9.240 8.874 ( -1.164 0.000 5.365) 5.490 9.308 ( -1.731 0.000 -3.943) 4.306 9.331 ( -0.468 0.000 -6.486) 6.503 9.562 ( 3.867 0.000 1.928) 4.321 9.583 ( 3.817 0.000 -0.565) 3.859 9.830 ( -2.926 0.000 3.478) 4.545 9.903 ( -0.080 0.000 2.296) 2.298 10.382 ( 0.235 0.000 -1.168) 1.192 10.405 ( 2.498 0.000 -1.750) 3.050 11.259 ( -8.563 0.000 4.692) 9.764 11.626 ( 0.627 0.000 5.514) 5.550 11.707 ( -2.071 0.000 -9.492) 9.715 12.225 ( 0.932 0.000 2.628) 2.788 12.314 ( 1.436 0.000 -11.562) 11.651 12.360 ( 3.513 0.000 -2.319) 4.209 13.189 ( -1.283 0.000 7.356) 7.467 13.406 ( 2.643 0.000 -2.902) 3.926 13.742 ( 3.985 0.000 7.020) 8.072 13.993 ( -8.395 0.000 2.583) 8.784 14.040 ( -3.331 0.000 -1.308) 3.579 14.100 ( 2.965 0.000 0.010) 2.965 14.267 ( 0.592 0.000 -2.321) 2.395 14.319 ( -0.929 0.000 -3.063) 3.200 14.485 ( -1.204 0.000 5.632) 5.760 14.495 ( -1.570 0.000 2.109) 2.629 14.499 ( 1.307 0.000 4.438) 4.627 14.698 ( 0.284 0.000 3.553) 3.565 14.882 ( -1.226 0.000 -5.509) 5.643 15.008 ( 4.729 0.000 -2.707) 5.449 15.132 ( -0.864 0.000 3.720) 3.819 15.241 ( -0.576 0.000 -2.317) 2.387 15.270 ( 0.174 0.000 0.317) 0.361 15.550 ( 2.633 0.000 -8.967) 9.346 16.563 ( 1.883 0.000 1.708) 2.543 16.614 ( 0.320 0.000 -5.265) 5.275 16.705 ( -1.917 0.000 4.922) 5.283 16.781 ( 3.300 0.000 3.091) 4.521 16.937 ( -1.192 0.000 -1.081) 1.609 17.026 ( -3.437 0.000 5.555) 6.532 17.038 ( 0.392 0.000 -1.827) 1.868 17.202 ( -6.383 0.000 1.401) 6.535 ======================= Grid point 28 (13/39) ======================= q-point: (-0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( -10.928 0.000 -3.515) 11.479 0.449 ( -9.301 0.000 0.797) 9.335 0.601 ( -1.426 0.000 -0.046) 1.426 0.677 ( 4.507 0.000 -1.053) 4.629 0.709 ( 2.980 0.000 -0.588) 3.037 0.735 ( 0.100 0.000 -0.577) 0.585 0.740 ( -0.114 0.000 -1.545) 1.550 0.764 ( -0.803 0.000 1.188) 1.434 0.818 ( 2.271 0.000 -2.992) 3.756 0.836 ( 2.718 0.000 3.901) 4.755 0.895 ( 0.579 0.000 0.991) 1.148 0.913 ( 3.112 0.000 1.610) 3.504 0.923 ( -8.155 0.000 3.452) 8.855 0.925 ( 2.997 0.000 2.059) 3.636 1.018 ( 1.834 0.000 -0.463) 1.892 1.018 ( 1.693 0.000 -0.412) 1.743 1.044 ( -4.387 0.000 -0.713) 4.444 1.052 ( -1.763 0.000 1.704) 2.452 1.126 ( -0.684 0.000 -2.963) 3.041 1.135 ( 0.912 0.000 -5.679) 5.751 1.170 ( -1.139 0.000 -0.235) 1.163 1.182 ( -0.159 0.000 -2.079) 2.085 1.209 ( 2.796 0.000 0.377) 2.821 1.230 ( 0.829 0.000 1.575) 1.780 1.249 ( -0.101 0.000 -2.580) 2.582 1.353 ( -0.959 0.000 1.436) 1.727 1.372 ( -1.141 0.000 0.289) 1.177 1.384 ( -1.407 0.000 0.570) 1.519 1.433 ( 0.185 0.000 2.598) 2.604 1.435 ( -0.481 0.000 0.878) 1.001 1.457 ( -2.116 0.000 0.423) 2.158 1.465 ( -2.083 0.000 0.226) 2.096 1.482 ( 0.461 0.000 -3.130) 3.164 1.527 ( 0.903 0.000 0.096) 0.908 1.546 ( -0.614 0.000 -2.281) 2.362 1.571 ( 1.799 0.000 -0.101) 1.802 1.621 ( 1.587 0.000 4.533) 4.803 1.693 ( -3.682 0.000 0.009) 3.682 1.698 ( -1.429 0.000 -1.066) 1.783 1.702 ( 3.216 0.000 2.870) 4.310 1.741 ( 0.109 0.000 -0.781) 0.788 1.772 ( -0.526 0.000 -1.354) 1.453 1.809 ( 1.251 0.000 -1.298) 1.803 1.810 ( -1.289 0.000 3.419) 3.654 1.875 ( 2.370 0.000 -1.251) 2.680 1.886 ( 0.871 0.000 -1.448) 1.690 1.913 ( -2.310 0.000 1.552) 2.783 1.965 ( 0.067 0.000 2.079) 2.080 1.971 ( -2.530 0.000 0.168) 2.535 1.999 ( 2.166 0.000 6.295) 6.657 2.073 ( -5.325 0.000 -0.065) 5.325 2.105 ( -0.690 0.000 -0.890) 1.126 2.148 ( -0.205 0.000 2.182) 2.191 2.168 ( -1.781 0.000 3.479) 3.909 2.217 ( -1.809 0.000 5.815) 6.090 2.269 ( -0.435 0.000 -0.342) 0.553 2.282 ( 1.360 0.000 2.502) 2.848 2.326 ( -0.914 0.000 1.679) 1.912 2.332 ( -2.316 0.000 0.979) 2.514 2.359 ( 1.219 0.000 1.379) 1.840 2.401 ( 1.220 0.000 1.134) 1.666 2.461 ( 2.205 0.000 0.974) 2.410 2.529 ( 0.570 0.000 -1.033) 1.179 2.547 ( -4.122 0.000 2.441) 4.791 2.565 ( 1.622 0.000 -1.738) 2.377 2.588 ( 3.515 0.000 -1.388) 3.779 2.615 ( 0.120 0.000 -1.727) 1.731 2.705 ( -3.449 0.000 -2.771) 4.424 2.726 ( 0.695 0.000 -3.126) 3.202 2.760 ( 1.434 0.000 -2.123) 2.562 2.808 ( -1.744 0.000 -1.407) 2.241 2.826 ( -0.353 0.000 -5.329) 5.340 2.858 ( -2.401 0.000 -1.556) 2.861 2.964 ( -3.770 0.000 -4.641) 5.979 2.978 ( 4.075 0.000 -4.140) 5.809 2.993 ( 2.014 0.000 -4.809) 5.214 3.090 ( 1.464 0.000 0.311) 1.496 3.125 ( 3.350 0.000 -1.418) 3.637 3.139 ( -1.128 0.000 -2.363) 2.619 3.229 ( 2.919 0.000 -1.901) 3.484 3.256 ( 2.255 0.000 -2.379) 3.278 3.270 ( 1.604 0.000 -1.069) 1.927 3.362 ( 1.456 0.000 5.850) 6.028 3.416 ( -1.539 0.000 0.823) 1.745 3.471 ( -0.880 0.000 -1.184) 1.475 3.476 ( -7.063 0.000 7.915) 10.608 3.513 ( 1.977 0.000 5.781) 6.110 3.533 ( 1.510 0.000 -2.478) 2.902 3.603 ( -2.385 0.000 -0.944) 2.565 3.643 ( 1.174 0.000 -0.961) 1.517 3.698 ( -0.093 0.000 0.783) 0.788 3.698 ( 0.359 0.000 -3.545) 3.563 3.747 ( -2.124 0.000 2.988) 3.666 3.784 ( 0.856 0.000 0.980) 1.301 3.806 ( 1.397 0.000 -1.973) 2.418 3.831 ( 0.516 0.000 3.892) 3.926 3.987 ( -0.654 0.000 -0.142) 0.669 4.025 ( -0.195 0.000 -2.562) 2.570 4.043 ( 3.109 0.000 -4.568) 5.526 4.057 ( 2.176 0.000 -1.839) 2.849 4.137 ( -0.974 0.000 8.559) 8.614 4.183 ( -0.669 0.000 -0.859) 1.089 4.226 ( -0.283 0.000 2.779) 2.794 4.235 ( -0.074 0.000 -0.427) 0.434 4.265 ( -2.902 0.000 0.614) 2.967 4.343 ( -1.146 0.000 -0.544) 1.269 4.444 ( -0.626 0.000 -2.196) 2.283 4.483 ( 3.337 0.000 0.538) 3.380 4.596 ( 0.359 0.000 -3.105) 3.125 4.610 ( -1.850 0.000 -5.146) 5.468 4.659 ( -2.807 0.000 2.184) 3.557 4.816 ( 3.900 0.000 5.201) 6.501 4.861 ( -2.020 0.000 -2.900) 3.534 4.980 ( 2.683 0.000 3.382) 4.317 4.985 ( 1.117 0.000 -1.438) 1.821 5.130 ( 1.931 0.000 -4.171) 4.596 6.269 ( -2.232 0.000 -0.073) 2.233 6.321 ( -1.027 0.000 -0.697) 1.241 6.412 ( 1.007 0.000 0.819) 1.298 6.449 ( 2.379 0.000 0.383) 2.409 8.208 ( 0.410 0.000 0.828) 0.924 8.251 ( -0.385 0.000 -1.021) 1.091 8.295 ( -0.884 0.000 1.563) 1.795 8.407 ( 1.413 0.000 -1.621) 2.150 8.492 ( 1.570 0.000 -2.867) 3.268 8.647 ( 2.136 0.000 -6.461) 6.805 8.726 ( -3.447 0.000 8.540) 9.210 8.884 ( -1.689 0.000 5.788) 6.029 9.262 ( 0.240 0.000 -4.568) 4.575 9.280 ( -0.161 0.000 -5.618) 5.621 9.604 ( -1.488 0.000 0.166) 1.497 9.644 ( 3.438 0.000 -0.268) 3.448 9.787 ( -3.551 0.000 4.127) 5.444 9.959 ( 3.523 0.000 3.185) 4.750 10.354 ( -1.925 0.000 -1.912) 2.714 10.433 ( 1.580 0.000 -2.215) 2.721 11.209 ( 0.534 0.000 3.206) 3.250 11.642 ( 1.604 0.000 -8.940) 9.083 11.687 ( 1.479 0.000 7.733) 7.873 12.193 ( -5.585 0.000 1.213) 5.715 12.257 ( 1.654 0.000 -13.751) 13.850 12.411 ( 2.682 0.000 -0.619) 2.752 13.219 ( -0.917 0.000 7.581) 7.636 13.440 ( 2.136 0.000 -1.879) 2.845 13.708 ( -9.845 0.000 7.074) 12.123 13.973 ( -2.225 0.000 -2.431) 3.295 14.029 ( 7.785 0.000 3.790) 8.659 14.135 ( 1.145 0.000 0.236) 1.169 14.270 ( 1.244 0.000 -2.194) 2.522 14.306 ( 1.097 0.000 -2.707) 2.921 14.474 ( -2.762 0.000 5.508) 6.161 14.495 ( -0.607 0.000 1.255) 1.394 14.538 ( -0.663 0.000 4.940) 4.984 14.691 ( -3.051 0.000 2.722) 4.089 14.824 ( -0.144 0.000 -6.450) 6.451 15.077 ( 2.968 0.000 -1.333) 3.254 15.152 ( -0.368 0.000 4.934) 4.947 15.228 ( 1.474 0.000 -2.732) 3.105 15.254 ( -1.736 0.000 -0.733) 1.884 15.531 ( 1.830 0.000 -9.119) 9.301 16.594 ( 0.605 0.000 -3.204) 3.261 16.594 ( 0.431 0.000 -1.072) 1.156 16.707 ( -2.157 0.000 8.688) 8.952 16.837 ( 1.222 0.000 -2.956) 3.198 16.912 ( -0.709 0.000 -0.078) 0.713 17.004 ( -1.325 0.000 2.172) 2.544 17.065 ( 2.277 0.000 6.334) 6.731 17.117 ( -2.598 0.000 -0.828) 2.727 ======================= Grid point 29 (14/39) ======================= q-point: (-0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.226 ( -8.363 0.000 6.065) 10.331 0.279 ( -10.152 0.000 5.885) 11.735 0.594 ( -17.512 0.000 15.932) 23.675 0.615 ( 2.261 0.000 0.972) 2.461 0.726 ( 0.019 0.000 -2.779) 2.779 0.739 ( 1.836 0.000 -3.478) 3.933 0.743 ( 1.148 0.000 -0.252) 1.175 0.766 ( 0.374 0.000 1.258) 1.312 0.781 ( 0.828 0.000 -0.413) 0.926 0.849 ( -0.256 0.000 -4.507) 4.514 0.913 ( 2.750 0.000 0.015) 2.750 0.927 ( -0.765 0.000 0.293) 0.819 0.929 ( 0.861 0.000 2.828) 2.956 1.001 ( -0.723 0.000 -0.702) 1.007 1.007 ( -0.544 0.000 0.238) 0.594 1.016 ( 1.325 0.000 -3.297) 3.553 1.056 ( 1.548 0.000 5.155) 5.383 1.073 ( 3.104 0.000 -5.796) 6.575 1.100 ( 0.138 0.000 -2.159) 2.164 1.130 ( 0.163 0.000 -5.765) 5.767 1.144 ( -1.038 0.000 0.208) 1.059 1.190 ( 2.287 0.000 2.759) 3.583 1.227 ( -0.033 0.000 0.233) 0.235 1.247 ( 1.518 0.000 -1.909) 2.440 1.316 ( 4.178 0.000 -1.750) 4.530 1.345 ( 0.267 0.000 -0.979) 1.015 1.359 ( 0.413 0.000 0.914) 1.003 1.363 ( -1.707 0.000 3.201) 3.628 1.407 ( -1.669 0.000 2.213) 2.772 1.410 ( -1.752 0.000 1.488) 2.298 1.443 ( -1.321 0.000 -0.912) 1.605 1.451 ( 0.446 0.000 -0.540) 0.700 1.475 ( 0.650 0.000 -2.375) 2.463 1.532 ( 0.647 0.000 -0.600) 0.882 1.537 ( 0.466 0.000 -1.182) 1.270 1.584 ( -5.269 0.000 -1.850) 5.584 1.599 ( 0.845 0.000 -0.907) 1.239 1.656 ( 0.086 0.000 3.036) 3.037 1.662 ( -0.980 0.000 -0.437) 1.073 1.720 ( -2.120 0.000 1.265) 2.469 1.746 ( -1.732 0.000 -0.549) 1.817 1.788 ( 1.512 0.000 6.187) 6.370 1.793 ( -4.232 0.000 3.296) 5.364 1.816 ( 0.616 0.000 0.698) 0.931 1.880 ( 0.223 0.000 -3.097) 3.105 1.880 ( -3.429 0.000 5.928) 6.848 1.905 ( 1.275 0.000 1.590) 2.038 1.962 ( 1.962 0.000 -1.871) 2.711 1.971 ( -0.433 0.000 -0.456) 0.629 2.011 ( -1.732 0.000 1.141) 2.074 2.079 ( 0.811 0.000 -4.799) 4.867 2.086 ( 1.730 0.000 5.791) 6.043 2.156 ( 0.131 0.000 1.603) 1.609 2.189 ( 1.057 0.000 4.433) 4.557 2.220 ( -2.610 0.000 1.771) 3.154 2.244 ( -0.956 0.000 2.218) 2.415 2.300 ( -1.639 0.000 1.283) 2.082 2.309 ( 0.305 0.000 0.932) 0.980 2.337 ( -0.393 0.000 4.242) 4.261 2.378 ( -0.359 0.000 1.224) 1.275 2.412 ( -1.657 0.000 2.183) 2.741 2.467 ( -1.565 0.000 1.336) 2.058 2.476 ( -4.440 0.000 -0.821) 4.515 2.528 ( 0.186 0.000 -1.617) 1.628 2.600 ( 0.085 0.000 0.253) 0.267 2.611 ( 2.736 0.000 -2.154) 3.482 2.632 ( 1.676 0.000 0.289) 1.701 2.651 ( 2.336 0.000 -3.535) 4.237 2.685 ( 0.261 0.000 -5.807) 5.813 2.755 ( -3.098 0.000 0.402) 3.124 2.762 ( -1.952 0.000 -0.240) 1.967 2.816 ( 2.190 0.000 -5.490) 5.911 2.833 ( 0.400 0.000 -0.896) 0.981 2.860 ( -2.287 0.000 -3.355) 4.060 3.012 ( 2.443 0.000 -2.686) 3.630 3.033 ( 4.156 0.000 -4.691) 6.268 3.090 ( -1.821 0.000 -2.491) 3.085 3.130 ( 1.817 0.000 1.576) 2.405 3.179 ( 1.104 0.000 0.424) 1.183 3.247 ( -0.391 0.000 -1.378) 1.432 3.289 ( 2.785 0.000 -2.546) 3.773 3.332 ( 4.831 0.000 -4.423) 6.550 3.389 ( -4.140 0.000 4.025) 5.774 3.402 ( 0.033 0.000 -1.336) 1.336 3.431 ( 3.105 0.000 3.176) 4.442 3.456 ( 0.173 0.000 1.582) 1.592 3.553 ( -3.528 0.000 1.182) 3.721 3.555 ( 1.305 0.000 -1.567) 2.040 3.593 ( 0.265 0.000 6.446) 6.452 3.642 ( 1.529 0.000 -0.043) 1.530 3.681 ( -2.649 0.000 -0.371) 2.675 3.708 ( -2.225 0.000 0.487) 2.278 3.716 ( 0.860 0.000 0.080) 0.863 3.783 ( 0.292 0.000 1.913) 1.936 3.817 ( 1.425 0.000 -2.665) 3.022 3.899 ( 2.018 0.000 3.893) 4.385 3.965 ( -1.099 0.000 -0.443) 1.185 4.008 ( 1.286 0.000 -3.737) 3.952 4.064 ( 0.710 0.000 -2.639) 2.733 4.079 ( 0.759 0.000 -0.473) 0.894 4.125 ( -3.828 0.000 -7.536) 8.452 4.163 ( -1.576 0.000 5.726) 5.939 4.192 ( -2.455 0.000 -1.609) 2.935 4.212 ( -1.689 0.000 0.406) 1.737 4.252 ( -0.160 0.000 3.676) 3.680 4.368 ( 1.503 0.000 5.997) 6.182 4.444 ( 1.518 0.000 -1.768) 2.330 4.535 ( -1.922 0.000 -3.771) 4.233 4.563 ( 2.784 0.000 -1.551) 3.187 4.611 ( 5.659 0.000 4.836) 7.444 4.639 ( -1.337 0.000 1.379) 1.921 4.791 ( -2.692 0.000 -2.358) 3.579 4.903 ( 1.354 0.000 4.655) 4.848 5.007 ( 1.294 0.000 -3.826) 4.039 5.027 ( 1.044 0.000 -0.220) 1.067 5.079 ( -4.012 0.000 -8.892) 9.755 6.239 ( -1.153 0.000 1.130) 1.615 6.305 ( -0.591 0.000 0.637) 0.869 6.426 ( 0.451 0.000 -0.710) 0.842 6.466 ( -0.450 0.000 -2.327) 2.370 8.218 ( -0.009 0.000 0.542) 0.542 8.228 ( -0.960 0.000 -1.136) 1.487 8.291 ( -0.479 0.000 0.824) 0.953 8.415 ( 0.178 0.000 -2.426) 2.432 8.499 ( 0.890 0.000 -2.434) 2.592 8.624 ( 0.315 0.000 -8.962) 8.968 8.718 ( -3.101 0.000 8.414) 8.967 8.882 ( -2.614 0.000 5.111) 5.741 9.265 ( 1.497 0.000 -2.552) 2.958 9.267 ( 3.212 0.000 -3.619) 4.839 9.549 ( -4.237 0.000 1.384) 4.457 9.644 ( -0.908 0.000 -6.403) 6.467 9.793 ( -0.090 0.000 7.355) 7.355 10.037 ( 2.314 0.000 0.253) 2.328 10.304 ( -1.702 0.000 -0.635) 1.817 10.406 ( -2.827 0.000 -6.184) 6.799 11.295 ( 5.387 0.000 3.081) 6.206 11.681 ( 7.487 0.000 1.516) 7.639 11.788 ( 3.643 0.000 8.996) 9.706 12.044 ( -10.767 0.000 0.914) 10.805 12.209 ( 3.426 0.000 -14.731) 15.124 12.452 ( 2.226 0.000 -1.168) 2.513 13.225 ( -2.686 0.000 2.131) 3.429 13.447 ( 0.375 0.000 -3.376) 3.397 13.632 ( -3.567 0.000 13.896) 14.347 13.936 ( 0.153 0.000 -2.316) 2.321 14.160 ( 0.595 0.000 1.716) 1.816 14.197 ( 6.474 0.000 2.403) 6.905 14.282 ( 1.650 0.000 -2.714) 3.177 14.317 ( 1.917 0.000 -1.917) 2.710 14.446 ( -3.661 0.000 0.879) 3.765 14.487 ( -1.208 0.000 3.648) 3.842 14.524 ( -3.404 0.000 2.206) 4.056 14.629 ( -5.272 0.000 3.470) 6.312 14.811 ( 2.454 0.000 -3.947) 4.647 15.080 ( -1.367 0.000 -1.020) 1.705 15.153 ( -2.358 0.000 0.198) 2.366 15.211 ( -2.322 0.000 2.010) 3.071 15.264 ( 4.388 0.000 -5.556) 7.080 15.511 ( 2.141 0.000 -7.770) 8.059 16.566 ( -2.230 0.000 -0.323) 2.253 16.598 ( 1.268 0.000 -0.681) 1.439 16.726 ( -1.239 0.000 5.035) 5.185 16.769 ( -4.499 0.000 -5.490) 7.098 16.919 ( 0.538 0.000 2.588) 2.643 17.008 ( -0.029 0.000 2.750) 2.751 17.055 ( -1.167 0.000 -2.240) 2.526 17.316 ( 16.379 0.000 16.847) 23.497 ======================= Grid point 30 (15/39) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( 3.549 10.373 6.383) 12.686 0.396 ( -0.373 9.111 9.588) 13.232 0.640 ( -0.857 1.327 -0.854) 1.795 0.705 ( -1.898 8.025 8.054) 11.527 0.716 ( 0.949 1.096 1.246) 1.911 0.744 ( -0.030 1.720 -0.380) 1.762 0.768 ( -0.180 1.920 0.057) 1.929 0.795 ( -0.596 1.528 -0.866) 1.855 0.839 ( 0.297 1.830 -0.389) 1.894 0.851 ( 2.009 2.192 2.898) 4.152 0.886 ( -0.479 -0.892 0.045) 1.014 0.907 ( -0.492 -0.265 -3.607) 3.650 0.958 ( 0.023 -2.499 3.022) 3.921 0.973 ( -0.252 0.614 -0.432) 0.792 0.996 ( -1.432 -0.177 0.375) 1.491 1.008 ( -0.492 0.580 -1.507) 1.688 1.030 ( -0.365 -0.786 0.760) 1.152 1.058 ( -0.890 -1.603 -2.576) 3.162 1.072 ( 1.061 -3.602 0.746) 3.828 1.105 ( -1.564 0.128 -2.373) 2.844 1.160 ( 2.261 2.377 -4.661) 5.700 1.202 ( 0.335 -0.866 -2.993) 3.134 1.265 ( 0.017 -1.550 0.239) 1.568 1.276 ( 1.247 -2.788 -0.162) 3.059 1.291 ( 2.531 0.793 -1.842) 3.229 1.319 ( -1.037 1.741 -0.567) 2.105 1.346 ( 1.022 -0.851 2.184) 2.557 1.374 ( -1.377 -0.483 2.947) 3.289 1.406 ( -1.924 0.290 -0.948) 2.165 1.434 ( 0.397 0.039 1.612) 1.661 1.457 ( 0.345 -1.093 0.201) 1.163 1.473 ( 1.469 0.062 -0.430) 1.531 1.487 ( -1.093 -0.813 -0.877) 1.620 1.506 ( 4.220 1.471 0.051) 4.469 1.524 ( 2.049 0.531 0.202) 2.126 1.542 ( 0.869 -2.513 1.409) 3.010 1.605 ( 0.058 -2.281 -1.233) 2.594 1.640 ( -0.278 1.548 -1.158) 1.953 1.672 ( -0.939 -0.654 1.428) 1.830 1.690 ( -3.777 -0.083 0.459) 3.806 1.712 ( -2.668 1.841 3.127) 4.504 1.758 ( 1.370 2.056 -0.809) 2.600 1.788 ( 0.503 -1.409 0.826) 1.709 1.841 ( -1.880 0.067 0.609) 1.978 1.887 ( -0.455 0.675 -0.739) 1.099 1.911 ( 0.910 -0.881 4.422) 4.599 1.924 ( -0.406 -0.399 5.643) 5.672 1.969 ( -1.410 1.971 -2.690) 3.621 2.012 ( -0.213 0.639 1.201) 1.377 2.031 ( 0.525 2.045 0.185) 2.120 2.074 ( -0.126 0.982 -3.375) 3.517 2.130 ( -1.010 0.030 3.726) 3.860 2.183 ( 0.448 -0.035 -0.698) 0.830 2.190 ( -0.305 -0.022 3.268) 3.282 2.227 ( -0.701 -0.407 1.268) 1.505 2.253 ( 0.848 0.278 1.586) 1.820 2.260 ( -1.606 -1.304 1.912) 2.817 2.315 ( -1.101 -0.346 3.120) 3.327 2.327 ( -3.337 0.055 2.959) 4.460 2.368 ( 0.854 0.093 2.006) 2.182 2.415 ( -1.372 1.328 0.183) 1.918 2.432 ( -2.004 3.212 -1.909) 4.241 2.503 ( 0.610 0.910 -0.801) 1.357 2.565 ( 1.107 -1.486 -1.695) 2.512 2.588 ( 1.527 1.130 0.029) 1.900 2.628 ( 1.089 -0.666 -0.511) 1.375 2.679 ( 0.768 0.075 -1.660) 1.831 2.700 ( 1.276 0.683 -2.978) 3.311 2.717 ( -1.621 0.582 -0.703) 1.860 2.768 ( 1.956 4.299 -1.934) 5.104 2.822 ( 0.906 1.665 -3.003) 3.551 2.833 ( 5.552 2.079 -5.159) 7.859 2.852 ( 4.221 1.281 -3.267) 5.490 2.890 ( 2.834 1.466 -1.035) 3.354 2.957 ( -4.363 -1.542 -0.315) 4.638 3.014 ( 1.638 -1.949 -2.580) 3.625 3.059 ( -2.366 -1.781 -1.451) 3.298 3.091 ( 1.917 -2.020 -3.402) 4.396 3.136 ( 0.487 -1.644 2.523) 3.050 3.222 ( 1.099 -2.341 -0.796) 2.705 3.266 ( 1.407 -1.083 -0.571) 1.865 3.282 ( 0.219 -0.776 -0.799) 1.135 3.385 ( 0.371 -1.187 0.888) 1.528 3.392 ( -1.807 -2.923 2.104) 4.029 3.457 ( -1.157 1.202 -0.295) 1.694 3.505 ( -0.025 -0.206 -0.398) 0.449 3.530 ( 0.353 1.064 2.682) 2.907 3.599 ( -0.870 0.570 2.628) 2.827 3.603 ( -1.515 -1.596 1.175) 2.495 3.626 ( 0.095 1.322 4.176) 4.381 3.676 ( 0.361 -0.781 0.505) 0.997 3.715 ( 0.060 -0.445 0.335) 0.561 3.732 ( -1.175 1.710 -0.931) 2.274 3.789 ( 1.015 -0.805 0.978) 1.623 3.802 ( -0.782 -1.540 -0.910) 1.952 3.874 ( -1.466 -3.463 1.612) 4.092 3.902 ( 0.736 -3.791 0.180) 3.866 3.954 ( 0.318 -2.139 0.937) 2.357 4.004 ( -0.126 -1.221 -0.095) 1.231 4.056 ( 0.592 0.415 -0.673) 0.988 4.110 ( -3.408 -1.567 5.293) 6.487 4.174 ( 1.007 2.388 0.317) 2.610 4.204 ( 0.292 1.206 -0.677) 1.413 4.256 ( -0.411 3.786 1.638) 4.146 4.300 ( 0.549 3.206 0.996) 3.402 4.321 ( 1.128 -2.177 3.960) 4.658 4.436 ( -0.850 -2.351 -0.217) 2.509 4.483 ( 1.314 -2.609 -2.463) 3.821 4.546 ( 0.588 -1.027 -2.119) 2.427 4.599 ( -0.802 -2.812 -0.644) 2.994 4.703 ( 3.207 0.040 -2.751) 4.226 4.779 ( -2.493 0.848 -3.478) 4.363 4.870 ( -0.759 -0.604 -1.285) 1.610 4.944 ( 0.201 0.572 2.673) 2.741 5.004 ( -1.283 -0.898 -2.979) 3.365 5.056 ( 1.705 -0.778 0.255) 1.891 6.253 ( 0.474 0.874 2.546) 2.733 6.306 ( 0.414 -0.217 1.725) 1.788 6.444 ( -0.890 1.415 -1.521) 2.260 6.483 ( -0.428 2.217 -4.393) 4.940 8.155 ( 0.208 -2.089 0.390) 2.135 8.224 ( -0.289 -2.398 -1.480) 2.832 8.298 ( -1.041 1.709 -0.012) 2.001 8.376 ( 0.555 -0.581 -1.678) 1.861 8.428 ( 0.325 -4.138 -0.688) 4.208 8.463 ( 1.225 -5.623 -0.364) 5.766 8.867 ( -1.741 8.052 4.089) 9.197 8.948 ( -1.296 6.245 3.528) 7.289 9.251 ( 2.641 -2.778 -1.190) 4.013 9.294 ( 2.167 -3.228 -1.277) 4.092 9.597 ( -0.995 3.391 -4.763) 5.931 9.608 ( -0.479 4.697 -1.587) 4.980 9.811 ( -1.547 -0.899 3.222) 3.686 10.005 ( -1.272 -1.543 -3.162) 3.741 10.366 ( 0.751 4.051 -0.232) 4.127 10.445 ( 0.487 6.069 -6.103) 8.621 11.436 ( 2.047 2.430 4.353) 5.389 11.728 ( -7.410 -5.451 2.704) 9.588 11.799 ( 2.548 -4.517 3.742) 6.395 11.913 ( 3.357 -4.367 2.844) 6.199 12.247 ( 6.252 1.944 -10.896) 12.712 12.396 ( -0.142 -2.592 -5.881) 6.428 13.181 ( -1.770 0.237 0.872) 1.988 13.338 ( -0.932 -4.955 -0.395) 5.057 13.650 ( -2.818 3.469 9.032) 10.077 13.918 ( 0.233 -3.731 0.154) 3.742 14.158 ( -0.668 0.689 2.723) 2.887 14.293 ( -1.338 0.882 -0.588) 1.707 14.319 ( 0.565 2.648 -2.427) 3.637 14.398 ( 1.205 -0.348 0.544) 1.367 14.409 ( 0.667 1.364 2.186) 2.662 14.449 ( -2.526 -0.808 0.218) 2.662 14.562 ( -0.994 4.323 3.187) 5.462 14.615 ( -1.657 4.069 4.946) 6.615 14.881 ( 3.120 -0.431 -4.780) 5.724 14.991 ( -2.202 -3.864 -2.956) 5.340 15.174 ( 2.964 1.565 0.240) 3.360 15.218 ( -1.082 2.571 0.246) 2.801 15.320 ( 1.657 2.035 -4.979) 5.629 15.513 ( 2.169 -1.167 -7.801) 8.181 16.525 ( -0.987 -0.409 0.850) 1.365 16.610 ( -0.314 -2.170 0.696) 2.301 16.692 ( -0.993 2.351 0.802) 2.675 16.757 ( -0.811 2.086 -0.137) 2.242 16.950 ( 0.806 -0.097 2.270) 2.411 17.006 ( -0.996 -1.558 3.035) 3.554 17.035 ( 0.648 -0.507 -0.385) 0.908 17.265 ( -1.441 -15.349 10.724) 18.780 ======================= Grid point 31 (16/39) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 1.725 6.725 8.307) 10.827 0.492 ( 5.036 7.638 6.889) 11.452 0.616 ( -0.517 2.852 -0.235) 2.907 0.696 ( -0.991 0.285 -2.551) 2.752 0.717 ( -0.219 0.269 -2.155) 2.183 0.757 ( -1.026 0.006 -0.562) 1.170 0.770 ( 0.520 0.204 1.023) 1.166 0.792 ( -1.193 0.556 1.202) 1.782 0.826 ( -2.606 1.110 -0.506) 2.877 0.840 ( -1.961 1.469 -0.645) 2.534 0.875 ( -0.934 -0.472 -1.130) 1.540 0.901 ( -0.570 0.584 -2.778) 2.896 0.942 ( -1.298 0.160 -3.459) 3.698 0.950 ( -1.335 -0.856 4.503) 4.774 0.984 ( -0.200 0.114 0.334) 0.405 1.003 ( 0.435 0.322 0.210) 0.580 1.044 ( -0.112 -2.210 2.066) 3.027 1.049 ( -0.882 -0.795 -2.981) 3.209 1.083 ( 3.944 -0.427 4.207) 5.782 1.117 ( 0.382 -4.183 2.001) 4.653 1.171 ( 2.013 2.980 -2.244) 4.239 1.189 ( 1.154 1.084 1.806) 2.402 1.250 ( -0.050 -0.948 -3.096) 3.238 1.286 ( 0.005 0.011 -1.520) 1.520 1.315 ( 0.888 -0.236 -0.478) 1.036 1.320 ( -0.043 0.110 1.535) 1.539 1.349 ( -2.341 0.936 1.099) 2.750 1.374 ( -0.167 -0.888 0.294) 0.950 1.387 ( 0.768 0.367 0.933) 1.263 1.434 ( -1.293 -1.151 -0.042) 1.732 1.451 ( -0.041 0.231 1.068) 1.093 1.486 ( 1.239 -0.366 -1.320) 1.846 1.491 ( 0.222 0.563 1.129) 1.281 1.518 ( -2.473 -1.288 -0.658) 2.865 1.535 ( -1.247 -0.990 2.586) 3.037 1.594 ( 1.333 -2.788 -1.327) 3.364 1.607 ( 1.686 -0.005 -2.954) 3.401 1.642 ( 0.879 1.003 2.000) 2.404 1.657 ( 0.097 2.630 0.322) 2.651 1.674 ( 0.228 -1.927 1.391) 2.387 1.718 ( 1.814 -1.260 -0.756) 2.335 1.774 ( -1.440 0.347 1.673) 2.234 1.812 ( 1.210 -0.997 0.290) 1.594 1.828 ( 1.847 2.966 -0.868) 3.600 1.852 ( -0.347 1.694 -4.077) 4.428 1.926 ( 0.164 2.054 -2.948) 3.596 1.946 ( -1.033 -1.604 2.574) 3.204 1.960 ( -1.883 -0.148 6.936) 7.188 1.988 ( -1.402 1.981 0.400) 2.459 2.050 ( 1.290 -0.065 2.857) 3.135 2.077 ( 0.873 1.857 0.765) 2.190 2.122 ( -1.373 -0.120 1.347) 1.927 2.174 ( -2.826 2.969 3.356) 5.298 2.194 ( -1.167 -0.045 2.351) 2.625 2.226 ( 1.652 -1.807 -0.384) 2.478 2.252 ( -1.479 0.814 2.228) 2.795 2.286 ( -1.154 -0.778 3.153) 3.446 2.302 ( -1.222 0.474 1.550) 2.030 2.313 ( 1.739 -0.469 2.332) 2.946 2.371 ( -0.109 1.890 -2.657) 3.262 2.392 ( -0.642 -1.073 1.270) 1.782 2.420 ( -0.834 1.376 0.868) 1.828 2.498 ( -0.083 0.625 -1.943) 2.043 2.562 ( -0.713 0.253 -0.280) 0.807 2.609 ( -0.470 1.436 0.334) 1.547 2.635 ( 0.585 0.294 -0.115) 0.665 2.658 ( -2.047 0.877 -0.483) 2.279 2.692 ( 1.451 0.973 -2.485) 3.038 2.710 ( 1.299 1.243 -2.204) 2.844 2.779 ( 0.810 2.019 -2.083) 3.012 2.812 ( 0.386 -1.876 -2.503) 3.152 2.881 ( 0.797 0.448 0.734) 1.173 2.895 ( 2.955 -0.292 -3.861) 4.871 2.915 ( 3.864 0.361 -4.669) 6.071 2.970 ( 3.220 1.285 -1.369) 3.728 2.999 ( 1.429 -2.035 -5.579) 6.109 3.048 ( -0.036 -0.774 -0.794) 1.109 3.109 ( 1.466 0.044 -1.309) 1.966 3.150 ( 0.183 -0.432 0.548) 0.721 3.192 ( -0.638 -2.876 -6.646) 7.270 3.281 ( -2.000 0.956 3.181) 3.877 3.303 ( 0.274 0.235 2.757) 2.781 3.363 ( -2.243 1.821 0.787) 2.994 3.411 ( 2.192 -0.823 2.156) 3.183 3.461 ( 1.471 0.134 -0.604) 1.596 3.489 ( -1.735 -1.362 1.140) 2.483 3.541 ( -0.095 -2.593 -0.812) 2.719 3.568 ( -3.690 -0.633 2.470) 4.485 3.595 ( -0.431 -1.533 3.217) 3.590 3.641 ( -3.446 -1.435 0.471) 3.762 3.663 ( 0.976 -0.440 1.567) 1.898 3.717 ( 0.350 0.351 -1.376) 1.463 3.730 ( -0.023 -0.074 2.816) 2.817 3.787 ( 0.285 -0.611 -1.654) 1.786 3.822 ( 0.642 -0.555 3.238) 3.347 3.843 ( -2.096 -0.012 -0.401) 2.134 3.937 ( 1.634 -2.092 1.317) 2.963 3.974 ( 1.310 -2.831 1.682) 3.544 4.011 ( -0.124 -1.341 -1.306) 1.876 4.066 ( -1.498 -0.877 1.506) 2.298 4.115 ( 3.530 -1.180 0.300) 3.734 4.176 ( -0.752 2.579 0.165) 2.692 4.209 ( 0.934 1.339 -1.218) 2.036 4.260 ( 0.147 2.134 0.238) 2.153 4.296 ( -1.557 4.302 0.582) 4.612 4.369 ( 1.739 -1.497 -0.197) 2.303 4.423 ( -1.183 -1.091 3.124) 3.514 4.469 ( -0.111 -1.694 -3.676) 4.049 4.557 ( 1.384 -1.485 -1.333) 2.428 4.601 ( 1.137 -2.055 -0.205) 2.357 4.691 ( -0.224 0.612 -1.322) 1.474 4.774 ( 3.159 -1.258 -2.572) 4.263 4.835 ( -1.984 -2.637 -0.588) 3.352 4.884 ( -5.414 -2.055 -0.847) 5.853 5.032 ( 3.270 -0.038 -2.806) 4.309 5.083 ( 0.443 -0.718 0.866) 1.210 6.291 ( 1.264 0.977 3.210) 3.586 6.337 ( 1.616 0.373 2.122) 2.693 6.408 ( -1.278 0.764 -2.070) 2.550 6.436 ( -1.711 1.491 -3.640) 4.289 8.159 ( -0.240 -2.232 0.521) 2.305 8.212 ( 0.150 -2.822 -1.406) 3.156 8.287 ( 0.170 0.352 0.403) 0.561 8.392 ( 1.514 -0.290 -2.141) 2.638 8.430 ( 0.536 -3.027 -1.064) 3.253 8.485 ( 1.199 -5.970 -0.344) 6.099 8.874 ( -0.591 7.834 3.776) 8.716 8.951 ( -0.871 6.026 3.482) 7.013 9.309 ( 3.023 -2.338 -1.215) 4.010 9.323 ( 2.379 -2.548 -2.332) 4.195 9.534 ( -1.989 2.305 -2.747) 4.101 9.616 ( 2.021 6.256 -1.309) 6.703 9.773 ( -3.758 -3.263 2.949) 5.785 9.963 ( -1.270 0.255 -1.249) 1.800 10.390 ( 2.105 2.742 -0.588) 3.507 10.434 ( 0.842 4.312 -3.010) 5.325 11.433 ( -7.912 1.721 7.019) 10.716 11.592 ( -4.187 -1.887 1.978) 5.001 11.798 ( -2.094 -2.178 -4.425) 5.358 12.018 ( 4.280 -7.686 3.088) 9.324 12.310 ( 5.003 0.445 -5.383) 7.363 12.362 ( 2.099 -0.968 -8.999) 9.291 13.178 ( 0.013 0.778 3.082) 3.178 13.357 ( 3.267 -3.094 -2.438) 5.118 13.671 ( -0.162 4.034 8.227) 9.164 13.934 ( 0.143 -5.727 2.192) 6.134 14.130 ( -3.653 1.377 2.417) 4.592 14.201 ( -7.029 0.809 0.352) 7.084 14.311 ( 0.714 3.654 -2.959) 4.755 14.361 ( -2.311 -0.533 -2.674) 3.574 14.439 ( 1.687 -0.796 1.914) 2.673 14.488 ( 2.118 3.157 2.119) 4.352 14.585 ( -0.503 2.925 5.221) 6.006 14.629 ( 0.352 2.343 4.195) 4.817 14.908 ( 0.996 -0.206 -2.624) 2.815 14.926 ( -0.215 -4.629 -4.180) 6.241 15.187 ( -1.855 2.815 1.518) 3.698 15.250 ( 3.310 1.077 -0.683) 3.547 15.296 ( -0.438 2.071 -4.046) 4.566 15.521 ( 3.532 -2.195 -7.252) 8.360 16.519 ( -0.283 -0.543 1.981) 2.073 16.604 ( -0.271 -2.490 -1.025) 2.706 16.711 ( 1.167 1.025 1.458) 2.130 16.748 ( 0.123 2.114 0.541) 2.185 16.962 ( -0.316 0.263 -0.679) 0.793 17.009 ( -1.679 -2.299 5.532) 6.221 17.042 ( 0.223 -0.327 -0.734) 0.834 17.232 ( -5.756 -8.248 5.174) 11.311 ======================= Grid point 32 (17/39) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 1.668 1.079 2.675) 3.332 0.575 ( 0.171 1.785 2.525) 3.097 0.637 ( 2.126 3.516 1.931) 4.540 0.652 ( -2.057 2.184 -2.058) 3.638 0.695 ( -2.171 -0.581 -3.158) 3.876 0.723 ( 0.235 -0.995 -1.014) 1.440 0.731 ( -4.322 0.439 -0.032) 4.344 0.754 ( -1.924 -0.806 0.323) 2.111 0.778 ( 0.570 0.953 2.084) 2.362 0.820 ( 0.059 1.081 0.705) 1.292 0.864 ( -0.361 -0.313 -0.511) 0.700 0.886 ( 0.960 0.105 -2.510) 2.689 0.890 ( -0.720 0.305 -2.228) 2.361 0.974 ( -0.588 -1.972 1.061) 2.315 0.977 ( 0.383 -2.463 1.953) 3.167 1.008 ( 1.223 -2.607 -0.928) 3.025 1.048 ( 2.532 4.040 -1.952) 5.152 1.055 ( 0.450 -2.786 0.779) 2.927 1.115 ( 0.436 -2.164 -0.130) 2.211 1.146 ( 0.752 -1.979 -0.021) 2.117 1.174 ( 0.649 0.619 -1.901) 2.102 1.218 ( -1.232 -0.264 -1.039) 1.633 1.252 ( -2.855 0.407 -1.101) 3.087 1.277 ( 1.136 -0.148 -1.409) 1.816 1.295 ( -4.084 1.249 -0.721) 4.331 1.341 ( -0.530 -0.624 1.849) 2.022 1.349 ( 1.261 -0.609 1.994) 2.437 1.385 ( 0.387 1.187 7.476) 7.579 1.390 ( -0.380 -0.187 -0.242) 0.487 1.428 ( 0.435 -1.248 -0.732) 1.511 1.454 ( -0.361 -0.973 0.503) 1.154 1.462 ( -0.341 0.180 -0.816) 0.903 1.482 ( -0.445 -0.589 0.798) 1.087 1.525 ( -0.977 0.101 1.892) 2.132 1.533 ( 2.538 -0.132 -2.580) 3.622 1.552 ( -2.335 -0.629 -0.027) 2.419 1.628 ( 0.883 -2.384 -0.846) 2.679 1.645 ( -0.503 1.244 -0.628) 1.481 1.673 ( 0.779 -0.590 2.496) 2.681 1.708 ( 0.876 -0.237 -1.709) 1.935 1.752 ( 0.400 0.293 0.371) 0.619 1.756 ( 2.780 2.457 -0.624) 3.762 1.823 ( 0.097 -2.096 -1.448) 2.550 1.841 ( 0.816 2.334 -0.487) 2.520 1.868 ( 0.446 0.719 0.926) 1.254 1.900 ( -1.551 3.010 -2.727) 4.348 1.942 ( -0.703 -0.620 2.449) 2.622 1.953 ( 0.297 1.870 1.738) 2.570 1.978 ( -0.841 0.968 1.841) 2.244 2.066 ( -3.832 1.544 1.524) 4.403 2.092 ( -0.696 -1.821 4.932) 5.303 2.126 ( 0.512 1.792 2.227) 2.904 2.149 ( -0.619 1.544 2.431) 2.945 2.205 ( -0.665 0.437 2.726) 2.840 2.231 ( -1.441 0.291 0.695) 1.626 2.248 ( 0.046 -0.205 1.504) 1.519 2.277 ( -0.029 0.204 1.432) 1.447 2.310 ( 0.119 -1.158 1.255) 1.712 2.354 ( -0.337 0.946 -0.235) 1.031 2.365 ( -0.495 0.376 0.648) 0.898 2.384 ( 1.404 -2.176 1.547) 3.017 2.404 ( -0.529 2.212 0.132) 2.278 2.503 ( 2.324 0.380 -1.431) 2.755 2.539 ( -0.508 -0.898 -1.355) 1.703 2.587 ( -1.634 0.162 0.641) 1.762 2.626 ( -1.051 1.582 -0.141) 1.905 2.650 ( 0.182 2.010 0.604) 2.106 2.697 ( 0.046 0.889 -1.875) 2.076 2.744 ( 2.026 1.518 1.399) 2.892 2.784 ( 1.648 1.142 -3.997) 4.472 2.812 ( 1.360 -1.705 -2.033) 2.981 2.860 ( -1.770 -0.644 -3.277) 3.780 2.914 ( 0.377 0.019 -0.730) 0.822 2.938 ( 2.427 0.089 -8.946) 9.270 3.000 ( 2.249 0.143 -6.277) 6.669 3.018 ( 0.866 -1.144 -0.650) 1.575 3.044 ( 1.974 -0.871 -1.923) 2.891 3.116 ( -0.209 -1.289 -1.899) 2.305 3.150 ( 0.744 -0.671 -3.792) 3.922 3.159 ( 1.111 0.991 -1.439) 2.070 3.251 ( -2.909 -0.763 2.990) 4.241 3.320 ( 0.115 3.719 -1.816) 4.140 3.341 ( 0.165 1.483 3.196) 3.527 3.436 ( 0.196 -0.873 1.017) 1.355 3.448 ( -0.944 -0.434 1.505) 1.829 3.477 ( -5.244 -1.088 3.731) 6.527 3.524 ( -0.190 -2.271 -0.601) 2.357 3.570 ( 3.157 -0.942 -0.139) 3.297 3.573 ( -3.579 0.604 3.917) 5.341 3.620 ( 0.223 -4.412 1.499) 4.665 3.682 ( -0.269 -0.256 0.680) 0.774 3.711 ( -0.359 0.345 0.386) 0.630 3.744 ( -0.204 0.184 0.377) 0.466 3.766 ( -0.521 0.296 -2.678) 2.744 3.811 ( -0.212 0.890 1.175) 1.489 3.855 ( -0.256 1.000 2.629) 2.824 3.948 ( -0.093 -1.566 -2.321) 2.802 3.993 ( 0.149 -0.536 0.001) 0.556 4.022 ( 0.683 -2.491 5.097) 5.714 4.073 ( 1.572 0.172 -1.545) 2.210 4.166 ( 1.207 -1.581 -0.015) 1.989 4.171 ( -0.256 1.075 1.655) 1.990 4.196 ( -0.688 4.886 -2.241) 5.419 4.269 ( -0.339 0.531 -0.971) 1.158 4.277 ( 1.542 -0.344 -0.904) 1.820 4.368 ( -2.979 -0.513 0.254) 3.033 4.414 ( 0.857 -0.867 0.999) 1.576 4.484 ( 0.933 0.596 -1.203) 1.635 4.559 ( 1.198 -3.831 -3.448) 5.291 4.607 ( -0.213 -1.920 0.020) 1.931 4.704 ( 1.064 -1.456 0.917) 2.023 4.748 ( -3.880 -1.646 -5.161) 6.664 4.824 ( 2.259 -1.899 0.500) 2.993 4.867 ( 1.799 -1.941 5.546) 6.145 5.042 ( -0.740 1.149 -1.429) 1.977 5.095 ( 1.497 -0.506 -1.542) 2.207 6.311 ( -1.201 0.783 0.634) 1.568 6.370 ( -1.635 0.701 -2.795) 3.313 6.395 ( 2.843 0.356 2.069) 3.534 6.400 ( 0.234 1.106 0.986) 1.500 8.157 ( -0.184 -2.616 0.563) 2.682 8.210 ( 0.394 -3.642 -0.804) 3.751 8.305 ( 0.658 0.469 1.428) 1.641 8.400 ( 0.856 -0.981 -1.513) 1.997 8.431 ( 0.562 -2.281 -2.069) 3.131 8.497 ( 0.331 -6.254 -0.728) 6.304 8.886 ( -0.660 7.783 3.409) 8.523 8.959 ( -0.948 5.707 3.959) 7.010 9.310 ( 0.508 -0.529 -5.274) 5.324 9.325 ( -1.054 -0.462 -5.135) 5.262 9.541 ( 3.371 0.017 1.679) 3.766 9.651 ( 1.808 4.365 -0.925) 4.814 9.741 ( -2.240 -4.235 5.175) 7.053 9.943 ( -0.316 0.737 0.259) 0.842 10.421 ( 0.320 2.228 -2.323) 3.234 10.431 ( 1.740 2.522 -0.713) 3.146 11.302 ( -7.260 3.721 4.304) 9.224 11.581 ( -0.670 -3.339 3.611) 4.963 11.726 ( -1.021 1.260 -5.858) 6.078 12.075 ( 0.617 -9.774 -0.204) 9.796 12.341 ( 2.457 -0.184 -8.072) 8.440 12.365 ( 2.957 0.188 -4.205) 5.144 13.209 ( 0.137 1.929 4.847) 5.218 13.401 ( 3.088 -1.098 -2.969) 4.422 13.758 ( 2.944 1.435 7.545) 8.225 13.912 ( -5.604 -4.860 4.481) 8.666 14.067 ( -3.157 1.388 0.271) 3.460 14.100 ( -2.336 -0.129 0.212) 2.349 14.318 ( 1.994 3.223 -2.958) 4.808 14.319 ( -0.533 0.327 -2.045) 2.139 14.474 ( 0.279 -0.345 2.809) 2.844 14.529 ( 0.253 2.643 3.853) 4.679 14.586 ( -1.855 6.890 3.135) 7.793 14.670 ( 0.309 -1.806 3.586) 4.027 14.849 ( -1.423 -3.191 -5.282) 6.334 14.972 ( 3.888 -2.467 -1.135) 4.742 15.173 ( -0.571 2.377 1.465) 2.850 15.239 ( -2.274 -0.138 -0.420) 2.317 15.307 ( 2.109 3.261 -1.962) 4.351 15.534 ( 2.946 -1.617 -7.884) 8.570 16.539 ( 0.742 -1.624 1.662) 2.439 16.591 ( -0.112 -1.851 -0.869) 2.048 16.719 ( -0.970 1.114 2.148) 2.607 16.789 ( 2.242 0.565 3.105) 3.871 16.939 ( -1.138 0.122 -1.036) 1.543 17.006 ( -1.916 -1.403 3.960) 4.617 17.033 ( -0.049 -0.349 -1.987) 2.018 17.156 ( -4.240 -3.629 1.064) 5.681 ======================= Grid point 33 (18/39) ======================= q-point: (-0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( -9.159 1.499 -1.903) 9.474 0.511 ( -8.715 4.968 1.006) 10.082 0.611 ( -1.793 0.989 -1.302) 2.427 0.686 ( 2.828 -0.419 -1.646) 3.299 0.707 ( 2.206 -0.164 -0.129) 2.216 0.721 ( 1.840 -0.602 -1.050) 2.202 0.739 ( 1.917 0.660 -0.181) 2.035 0.751 ( 1.175 0.589 1.445) 1.954 0.804 ( 1.978 -1.747 1.195) 2.897 0.852 ( 0.698 0.333 -0.239) 0.810 0.877 ( 1.098 0.011 3.624) 3.787 0.891 ( 0.800 -0.574 -0.505) 1.107 0.922 ( 4.143 -0.346 0.469) 4.183 0.971 ( 0.410 -3.001 -0.431) 3.059 0.989 ( -0.143 -1.787 0.209) 1.805 1.020 ( -1.247 -1.226 0.718) 1.891 1.062 ( -0.132 -0.143 0.694) 0.720 1.102 ( -2.783 0.887 -0.558) 2.974 1.108 ( 0.726 4.313 -0.645) 4.421 1.121 ( -3.201 1.772 0.897) 3.767 1.170 ( 1.731 0.574 -4.489) 4.845 1.190 ( -0.216 -1.119 0.274) 1.173 1.195 ( 1.105 -0.369 -1.984) 2.300 1.221 ( -0.912 0.422 0.196) 1.024 1.287 ( -0.321 2.538 -0.915) 2.717 1.329 ( -1.127 -2.128 2.017) 3.141 1.338 ( -0.455 -2.047 -0.492) 2.154 1.380 ( -1.281 -1.289 0.755) 1.967 1.391 ( 0.019 -1.922 -0.830) 2.093 1.435 ( 0.002 -1.413 -1.671) 2.189 1.445 ( 0.086 -0.297 -0.426) 0.526 1.466 ( -0.119 -0.698 0.947) 1.183 1.479 ( -1.784 0.785 1.238) 2.309 1.510 ( 0.066 -1.254 -2.300) 2.621 1.527 ( -0.036 -0.686 -1.005) 1.217 1.592 ( 1.171 0.341 0.885) 1.507 1.612 ( -1.819 -3.363 -0.026) 3.823 1.645 ( 0.953 1.836 -0.414) 2.110 1.714 ( 1.007 0.201 2.610) 2.805 1.721 ( -0.329 1.216 1.797) 2.195 1.753 ( 1.034 -1.838 0.759) 2.241 1.779 ( -1.456 2.212 -0.251) 2.660 1.809 ( -1.177 0.409 0.677) 1.418 1.847 ( 1.563 -0.633 -3.484) 3.871 1.862 ( -1.040 2.418 0.730) 2.732 1.888 ( 0.277 1.072 3.019) 3.216 1.938 ( -2.403 -0.664 4.224) 4.905 1.959 ( -0.098 1.410 -0.348) 1.455 2.009 ( -0.789 2.609 0.079) 2.727 2.020 ( 2.640 1.300 1.698) 3.398 2.083 ( -3.245 0.176 1.499) 3.579 2.124 ( -1.097 0.646 -0.785) 1.495 2.152 ( -0.198 1.553 2.868) 3.267 2.186 ( -2.015 0.601 3.755) 4.304 2.229 ( -1.075 1.263 2.708) 3.175 2.256 ( -0.085 -0.439 -0.447) 0.632 2.291 ( -0.333 0.130 3.752) 3.769 2.311 ( 0.022 -1.700 0.860) 1.905 2.329 ( -1.939 -0.600 0.303) 2.052 2.373 ( 0.833 0.970 0.807) 1.512 2.402 ( -0.014 -1.049 1.327) 1.692 2.448 ( 2.665 0.367 1.671) 3.167 2.515 ( -1.823 -1.613 0.226) 2.445 2.559 ( 1.809 1.489 0.004) 2.343 2.573 ( 1.893 0.754 -1.486) 2.522 2.624 ( 0.639 2.390 0.865) 2.621 2.648 ( 0.497 2.545 -0.730) 2.694 2.669 ( -1.952 -1.213 -2.876) 3.681 2.756 ( -0.551 -1.070 -1.448) 1.883 2.780 ( -0.849 2.266 -0.679) 2.513 2.816 ( -0.254 0.799 -2.677) 2.806 2.821 ( 1.262 2.064 -6.483) 6.920 2.884 ( -1.602 1.227 -2.000) 2.841 2.930 ( 2.706 -2.678 -6.206) 7.281 2.975 ( -2.453 0.659 -3.484) 4.311 2.994 ( 0.981 0.120 -3.583) 3.717 3.078 ( 0.880 -1.149 0.303) 1.479 3.120 ( 2.065 -2.940 -2.004) 4.114 3.137 ( -0.145 0.043 -2.068) 2.074 3.176 ( 2.053 -0.085 -2.343) 3.116 3.231 ( -0.291 -1.047 0.163) 1.099 3.312 ( 0.562 0.270 -1.292) 1.435 3.380 ( -0.292 -0.789 1.398) 1.632 3.409 ( -1.089 -0.042 2.203) 2.458 3.445 ( 0.037 -0.857 0.163) 0.873 3.477 ( 2.526 -1.408 -0.425) 2.923 3.514 ( -3.891 2.338 7.371) 8.657 3.555 ( 1.429 0.797 0.943) 1.888 3.600 ( -0.730 -0.871 0.296) 1.174 3.615 ( -0.376 -3.304 -1.027) 3.480 3.670 ( -1.168 -0.949 1.050) 1.835 3.705 ( -0.098 -0.160 -1.893) 1.902 3.730 ( 0.157 1.718 1.412) 2.229 3.790 ( 0.975 0.271 3.106) 3.267 3.833 ( 1.488 -0.469 -0.355) 1.600 3.843 ( -1.502 1.954 1.042) 2.676 3.922 ( -0.466 -3.105 -3.786) 4.918 4.007 ( 0.415 -0.594 1.119) 1.333 4.042 ( -0.199 -0.750 -0.325) 0.841 4.101 ( -0.156 -1.134 4.588) 4.728 4.167 ( 0.019 4.810 -2.135) 5.263 4.176 ( -0.482 -1.587 1.956) 2.564 4.191 ( 0.650 -1.047 0.458) 1.315 4.248 ( -1.570 -1.172 -1.595) 2.527 4.281 ( -0.606 0.977 -0.118) 1.156 4.314 ( -3.037 0.842 0.648) 3.218 4.429 ( 0.707 -2.937 -0.227) 3.029 4.477 ( 1.403 1.258 -2.941) 3.493 4.555 ( 0.564 -3.860 -3.970) 5.566 4.628 ( 0.723 -1.329 1.612) 2.211 4.655 ( -1.714 0.734 -3.802) 4.234 4.745 ( 1.605 -3.335 0.833) 3.793 4.865 ( 0.987 -0.189 3.309) 3.458 4.949 ( 2.823 -1.918 3.589) 4.952 5.014 ( -0.758 1.557 -1.582) 2.345 5.103 ( 0.340 -1.642 -2.597) 3.092 6.274 ( -2.125 0.598 -0.083) 2.209 6.324 ( -1.575 -0.012 -1.022) 1.877 6.428 ( 1.224 1.367 1.175) 2.179 6.462 ( 2.801 0.982 0.988) 3.128 8.158 ( -0.248 -2.840 0.568) 2.907 8.218 ( 0.891 -3.594 -0.617) 3.754 8.317 ( -0.546 1.460 1.678) 2.290 8.410 ( 0.956 -0.807 -0.980) 1.590 8.427 ( 0.560 -3.526 -2.034) 4.109 8.485 ( -0.982 -6.919 -1.350) 7.117 8.892 ( -1.006 7.914 3.123) 8.567 8.964 ( -1.553 5.513 4.341) 7.186 9.259 ( -1.146 -0.895 -5.331) 5.526 9.282 ( 0.392 -0.377 -4.992) 5.021 9.621 ( 2.222 0.138 1.515) 2.693 9.653 ( 0.066 3.267 -2.092) 3.880 9.747 ( -1.210 -2.068 6.176) 6.625 9.969 ( 2.644 -0.399 0.716) 2.768 10.392 ( -1.386 2.867 -1.736) 3.627 10.466 ( 2.333 2.018 -1.912) 3.629 11.260 ( 0.390 4.378 3.015) 5.330 11.601 ( 1.756 -3.538 0.136) 3.952 11.701 ( 0.636 1.208 -0.543) 1.470 12.047 ( -2.619 -9.307 -1.939) 9.860 12.307 ( 0.307 1.625 -9.466) 9.609 12.397 ( 2.507 -1.330 -2.518) 3.794 13.232 ( -1.243 1.287 4.904) 5.221 13.424 ( 0.752 -2.016 -2.473) 3.278 13.738 ( -9.158 2.635 7.582) 12.178 13.905 ( 1.116 -3.746 3.888) 5.514 14.050 ( 1.791 0.959 -0.192) 2.041 14.121 ( 3.958 -1.049 1.189) 4.264 14.314 ( 1.063 0.898 -1.064) 1.752 14.337 ( 1.593 2.776 -2.603) 4.126 14.479 ( -1.608 -0.040 2.142) 2.679 14.537 ( -2.534 3.572 4.442) 6.238 14.576 ( -0.513 5.396 1.700) 5.681 14.669 ( -2.884 -1.617 3.656) 4.930 14.809 ( 1.374 -1.828 -5.519) 5.974 15.032 ( 2.156 -3.538 0.430) 4.165 15.178 ( -0.039 1.332 0.886) 1.600 15.202 ( -0.630 -0.781 -1.179) 1.548 15.318 ( 0.538 4.258 -1.768) 4.641 15.531 ( 2.346 -0.507 -7.805) 8.166 16.547 ( -0.627 -2.099 0.563) 2.262 16.598 ( 0.901 -1.324 -0.379) 1.646 16.719 ( -1.565 1.250 5.519) 5.871 16.835 ( 0.673 -0.263 -0.554) 0.910 16.918 ( -0.472 0.397 -0.470) 0.775 16.997 ( -0.712 -0.472 1.550) 1.770 17.036 ( 1.027 -2.082 3.469) 4.174 17.090 ( -2.647 -2.039 -1.570) 3.692 ======================= Grid point 34 (19/39) ======================= q-point: (-0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.284 ( -2.892 8.677 4.028) 9.994 0.388 ( -5.901 8.096 6.742) 12.076 0.621 ( 2.475 0.601 0.496) 2.594 0.695 ( 1.078 -1.326 -2.628) 3.135 0.732 ( 0.143 1.389 -0.232) 1.416 0.751 ( 1.165 2.329 0.873) 2.747 0.755 ( -0.276 1.643 0.587) 1.766 0.797 ( 1.463 1.898 0.621) 2.476 0.835 ( -4.208 6.270 1.772) 7.756 0.851 ( -2.287 2.052 1.581) 3.456 0.874 ( 1.431 -2.170 0.256) 2.612 0.908 ( 1.686 -0.357 0.574) 1.817 0.950 ( -1.451 -1.205 3.811) 4.252 0.967 ( 0.078 -0.704 -1.105) 1.312 0.999 ( 1.755 -2.503 -3.206) 4.430 1.018 ( 1.717 -2.562 3.023) 4.319 1.038 ( -0.836 1.270 -1.071) 1.860 1.052 ( -2.102 0.647 0.640) 2.291 1.097 ( 1.039 -1.054 -1.086) 1.836 1.133 ( 0.101 0.392 -4.831) 4.848 1.156 ( 0.491 2.134 -3.429) 4.069 1.211 ( 0.963 -0.094 -0.398) 1.046 1.225 ( 2.793 0.904 -0.783) 3.038 1.261 ( 2.643 -3.569 0.397) 4.458 1.266 ( -0.417 0.745 -0.595) 1.040 1.324 ( -0.034 -2.364 -0.557) 2.429 1.340 ( 0.311 0.292 -0.673) 0.797 1.373 ( -1.069 -0.873 3.139) 3.430 1.391 ( 1.651 0.878 1.448) 2.365 1.427 ( 0.782 0.088 -2.044) 2.190 1.441 ( -0.484 -0.615 0.295) 0.836 1.464 ( -0.658 -0.552 0.219) 0.886 1.469 ( 1.101 -0.427 -2.081) 2.393 1.492 ( 0.101 -0.835 -0.670) 1.075 1.523 ( 0.106 -1.076 -1.861) 2.152 1.556 ( -3.006 -1.772 0.413) 3.513 1.603 ( -0.419 -1.338 0.947) 1.691 1.659 ( -0.041 0.145 0.833) 0.846 1.691 ( -1.935 3.474 -0.406) 3.997 1.710 ( -0.598 0.452 -0.110) 0.757 1.759 ( -1.575 -1.006 2.853) 3.411 1.781 ( -1.801 1.662 -0.266) 2.465 1.810 ( -3.887 0.644 -0.640) 3.992 1.833 ( 2.664 -0.195 5.008) 5.676 1.860 ( 0.319 0.037 0.995) 1.045 1.897 ( -2.360 0.447 4.516) 5.115 1.925 ( -1.116 -0.776 2.032) 2.444 1.973 ( 2.722 0.822 -1.384) 3.162 2.008 ( -1.084 0.611 0.524) 1.350 2.021 ( -0.354 3.330 -0.072) 3.350 2.096 ( 1.310 0.616 -0.561) 1.552 2.107 ( 0.733 1.489 0.211) 1.673 2.165 ( -0.472 -0.780 2.749) 2.896 2.198 ( 0.630 0.916 3.783) 3.943 2.215 ( -2.065 0.619 1.557) 2.659 2.241 ( -0.506 0.007 0.341) 0.610 2.290 ( -1.638 -0.782 -0.157) 1.822 2.308 ( -0.826 -0.264 4.011) 4.104 2.333 ( 0.679 -1.405 1.692) 2.302 2.375 ( -2.037 -1.142 1.912) 3.018 2.408 ( -0.044 0.427 1.890) 1.938 2.478 ( 0.065 0.677 -0.843) 1.083 2.514 ( 0.585 1.287 1.328) 1.940 2.552 ( -0.887 0.093 -3.041) 3.169 2.577 ( -0.274 0.853 -1.861) 2.065 2.612 ( 0.043 0.646 -0.409) 0.766 2.664 ( 2.417 0.580 -0.578) 2.552 2.691 ( 1.751 2.921 -1.493) 3.719 2.726 ( 1.108 2.974 -2.204) 3.864 2.754 ( -1.244 0.819 -1.572) 2.166 2.783 ( -0.468 2.519 -0.782) 2.678 2.814 ( 2.870 0.890 -6.250) 6.935 2.854 ( -0.486 1.712 -2.157) 2.797 2.900 ( -2.766 3.307 -1.901) 4.712 2.958 ( 3.716 -3.485 -4.612) 6.872 3.006 ( 1.761 -1.767 -2.466) 3.508 3.085 ( -0.011 -1.663 -0.596) 1.766 3.112 ( 0.462 -0.977 -0.915) 1.416 3.150 ( -2.299 -2.539 -1.009) 3.571 3.204 ( 2.632 -6.001 -0.578) 6.578 3.228 ( 0.415 -0.318 0.536) 0.749 3.302 ( 0.063 -1.710 -3.872) 4.233 3.375 ( 0.161 -2.820 0.534) 2.874 3.411 ( -1.505 -0.874 2.743) 3.248 3.466 ( -1.101 3.312 0.480) 3.523 3.478 ( 2.435 0.558 1.104) 2.732 3.536 ( 0.608 0.154 -0.629) 0.888 3.574 ( -0.801 2.023 2.829) 3.569 3.606 ( 0.506 -2.906 -0.232) 2.958 3.623 ( 1.799 0.914 3.451) 3.998 3.647 ( -1.855 -1.060 1.676) 2.715 3.705 ( 0.871 -0.116 -0.138) 0.889 3.755 ( 0.371 1.426 2.968) 3.314 3.780 ( -1.977 1.424 -1.040) 2.649 3.826 ( -0.017 0.592 -3.393) 3.444 3.871 ( 1.397 -2.567 2.735) 4.002 3.889 ( -0.648 -4.748 -1.541) 5.034 4.000 ( -1.764 -3.110 -2.333) 4.269 4.021 ( -1.967 -0.021 1.492) 2.469 4.101 ( -3.504 -1.726 2.726) 4.763 4.137 ( -3.247 -1.508 -0.525) 3.619 4.161 ( -0.188 -0.054 0.030) 0.198 4.192 ( 0.760 2.084 0.539) 2.283 4.245 ( 0.960 1.463 1.704) 2.443 4.275 ( -0.699 1.789 2.307) 3.002 4.293 ( -0.157 1.653 3.744) 4.096 4.440 ( 0.672 -3.283 -1.075) 3.519 4.490 ( 0.522 -1.469 -2.911) 3.302 4.540 ( 1.439 -2.463 -3.237) 4.315 4.626 ( -1.392 -1.175 1.875) 2.614 4.644 ( 2.608 -0.210 -3.053) 4.021 4.777 ( 2.272 1.074 -1.308) 2.834 4.900 ( -0.321 0.171 3.521) 3.540 4.967 ( -2.051 -0.420 -3.019) 3.674 5.018 ( 1.670 -1.177 0.996) 2.273 5.065 ( -2.203 -1.175 -2.784) 3.739 6.246 ( -1.062 0.698 1.150) 1.713 6.301 ( -0.723 -0.352 0.608) 1.008 6.450 ( 0.688 1.726 -0.207) 1.869 6.499 ( 1.250 1.507 -2.005) 2.802 8.154 ( -0.314 -2.541 0.188) 2.567 8.229 ( 0.642 -2.841 -0.865) 3.038 8.312 ( -0.834 2.367 1.007) 2.705 8.407 ( -1.016 -0.460 -1.640) 1.983 8.428 ( 0.368 -5.147 -1.237) 5.307 8.453 ( -0.346 -6.873 -1.159) 6.978 8.884 ( -2.062 7.860 3.114) 8.702 8.956 ( -2.077 5.709 4.157) 7.361 9.231 ( 1.078 -1.973 -3.164) 3.881 9.272 ( 1.359 -2.333 -2.972) 4.015 9.614 ( -0.508 5.168 -1.150) 5.319 9.649 ( -0.398 0.818 -3.218) 3.344 9.783 ( 0.701 -0.459 5.633) 5.695 10.019 ( 1.813 -1.988 -1.188) 2.942 10.363 ( -0.429 4.159 -0.748) 4.248 10.480 ( 1.235 3.406 -5.668) 6.726 11.339 ( 5.066 3.497 2.682) 6.715 11.662 ( 5.146 -1.969 0.395) 5.524 11.745 ( 1.820 -2.924 6.642) 7.482 11.956 ( -6.097 -6.406 -0.210) 8.846 12.250 ( 1.745 2.621 -12.022) 12.427 12.417 ( 1.290 -2.575 -3.179) 4.289 13.220 ( -2.598 -0.026 2.099) 3.340 13.388 ( -2.839 -4.602 -1.363) 5.576 13.654 ( -5.044 3.635 9.650) 11.480 13.919 ( -0.307 -2.627 0.723) 2.742 14.114 ( 3.146 -0.311 2.164) 3.831 14.231 ( 5.613 0.055 0.958) 5.694 14.333 ( 0.563 1.065 -3.179) 3.400 14.351 ( 2.477 1.895 0.928) 3.254 14.438 ( -3.684 0.100 0.920) 3.798 14.506 ( -3.115 2.843 2.473) 4.889 14.573 ( -1.013 4.538 0.963) 4.749 14.629 ( -3.609 0.824 5.192) 6.377 14.836 ( 4.703 -0.504 -5.145) 6.989 15.035 ( -1.760 -3.752 0.247) 4.151 15.169 ( -0.755 0.893 -1.871) 2.207 15.212 ( 1.592 0.071 -0.082) 1.596 15.314 ( 0.961 3.858 -2.927) 4.937 15.525 ( 2.372 0.021 -7.870) 8.220 16.536 ( -1.075 -1.348 1.383) 2.211 16.607 ( 0.382 -1.021 -0.217) 1.112 16.724 ( -1.693 1.166 2.973) 3.614 16.794 ( -2.726 1.289 -2.558) 3.955 16.921 ( 0.502 0.261 1.687) 1.779 17.000 ( -0.157 -0.557 1.707) 1.803 17.043 ( -0.878 -1.108 -2.095) 2.527 17.142 ( 4.055 -9.118 12.283) 15.825 ======================= Grid point 35 (20/39) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 1.757 8.821 3.831) 9.776 0.591 ( 0.354 8.738 5.674) 10.425 0.676 ( 1.090 1.178 0.958) 1.869 0.696 ( 1.170 -1.078 -0.852) 1.805 0.729 ( 0.275 -4.618 1.468) 4.853 0.775 ( 1.011 -3.369 2.207) 4.152 0.783 ( -0.420 2.594 0.054) 2.628 0.817 ( -1.417 0.083 -0.370) 1.467 0.852 ( -0.872 1.047 0.113) 1.367 0.883 ( 0.502 -0.451 0.306) 0.741 0.891 ( -0.424 0.676 -0.735) 1.085 0.906 ( -0.936 -1.190 0.072) 1.516 0.920 ( 0.669 -1.752 0.567) 1.959 0.944 ( -1.255 -2.901 -0.026) 3.161 0.985 ( 0.213 0.719 -0.920) 1.187 1.000 ( 1.944 -1.277 0.191) 2.334 1.028 ( -2.814 1.270 -1.343) 3.367 1.046 ( -3.601 0.003 -2.762) 4.538 1.126 ( -1.261 5.170 1.762) 5.606 1.135 ( -0.970 2.254 -4.248) 4.906 1.183 ( 1.556 -0.671 -2.050) 2.660 1.202 ( 1.019 -3.390 -0.448) 3.568 1.236 ( 1.793 2.027 0.687) 2.792 1.252 ( 1.953 1.288 -2.875) 3.707 1.311 ( 3.460 1.908 -1.281) 4.154 1.334 ( 2.540 0.648 0.504) 2.669 1.350 ( -0.287 -0.222 1.863) 1.898 1.373 ( 0.172 0.209 -1.026) 1.061 1.393 ( -3.447 0.076 -0.147) 3.451 1.412 ( -0.919 -1.264 1.157) 1.945 1.436 ( 0.230 -0.574 -1.137) 1.294 1.455 ( -0.536 -1.497 0.578) 1.692 1.497 ( -0.085 1.457 2.305) 2.728 1.509 ( 1.320 0.358 1.301) 1.888 1.533 ( 4.011 -0.423 -0.442) 4.058 1.539 ( 2.350 -0.302 -0.906) 2.536 1.586 ( 0.050 1.206 0.548) 1.325 1.612 ( -1.592 -1.836 2.179) 3.264 1.692 ( -1.934 0.570 -0.151) 2.022 1.693 ( -2.339 0.134 -0.376) 2.372 1.728 ( -2.667 -0.737 -0.720) 2.859 1.749 ( -1.326 -2.277 1.335) 2.954 1.826 ( -0.131 2.570 -0.161) 2.578 1.838 ( 0.219 0.255 -1.447) 1.486 1.866 ( 0.707 -0.655 2.161) 2.366 1.884 ( -1.680 -0.909 2.606) 3.231 1.944 ( 0.495 1.144 5.051) 5.202 1.978 ( 0.062 -1.798 4.321) 4.680 2.024 ( -0.251 2.195 0.097) 2.211 2.068 ( -0.358 -0.498 -0.103) 0.621 2.104 ( 1.042 1.526 0.198) 1.858 2.127 ( -0.686 -0.341 0.354) 0.844 2.161 ( 1.098 0.072 -0.071) 1.102 2.182 ( -1.354 -1.162 0.958) 2.025 2.229 ( -0.233 0.013 0.897) 0.927 2.237 ( -1.721 -0.437 0.771) 1.936 2.246 ( -0.645 0.418 0.642) 1.002 2.293 ( -1.855 -2.526 1.631) 3.533 2.327 ( 0.129 0.634 4.438) 4.485 2.349 ( 0.348 -1.431 4.199) 4.450 2.450 ( -0.708 1.886 1.878) 2.754 2.480 ( -1.352 -0.199 0.661) 1.518 2.526 ( 1.590 1.608 -1.316) 2.616 2.557 ( 1.774 0.069 -0.959) 2.018 2.609 ( 1.164 0.624 -1.251) 1.820 2.635 ( 1.413 -1.464 -1.107) 2.317 2.651 ( 0.182 2.365 0.510) 2.426 2.707 ( -1.532 -1.193 -0.039) 1.942 2.747 ( -0.284 2.527 -3.532) 4.352 2.803 ( -1.525 -1.911 -3.872) 4.579 2.841 ( 0.694 -0.371 -5.190) 5.249 2.845 ( 0.538 0.079 -3.060) 3.108 2.907 ( 3.687 3.070 -2.265) 5.306 2.959 ( 0.929 -0.873 -0.430) 1.346 2.964 ( 1.267 1.962 -2.299) 3.277 2.992 ( 2.162 -0.500 -1.806) 2.861 2.995 ( 0.318 3.249 -1.408) 3.555 3.083 ( 1.203 0.701 -3.759) 4.008 3.092 ( 0.980 -3.300 1.556) 3.778 3.144 ( 0.601 -3.380 -3.737) 5.074 3.246 ( 0.266 0.257 4.858) 4.872 3.301 ( 2.063 -1.242 0.881) 2.564 3.307 ( -0.848 -0.703 4.652) 4.781 3.363 ( 1.316 -2.245 1.110) 2.829 3.477 ( -0.500 0.726 -0.580) 1.055 3.497 ( 0.245 -0.859 0.258) 0.930 3.561 ( -1.046 0.852 1.173) 1.787 3.587 ( -0.356 -0.639 -1.381) 1.563 3.617 ( -2.055 2.138 2.615) 3.954 3.645 ( -3.850 -0.020 0.950) 3.966 3.666 ( -0.311 1.084 1.531) 1.901 3.704 ( 0.180 -0.622 1.860) 1.969 3.726 ( -1.790 -1.476 -1.754) 2.909 3.744 ( 0.187 -2.293 -0.609) 2.380 3.801 ( 1.038 -0.034 -0.635) 1.218 3.829 ( 1.074 -2.260 1.618) 2.980 3.849 ( 0.778 1.381 0.354) 1.624 3.902 ( 0.732 -2.527 -0.214) 2.639 4.001 ( -1.052 0.827 0.795) 1.556 4.038 ( -2.193 -2.465 2.594) 4.197 4.113 ( -1.279 2.323 2.387) 3.567 4.162 ( -0.253 -1.853 2.651) 3.244 4.261 ( 1.144 2.842 -1.001) 3.223 4.298 ( 2.398 -0.109 0.062) 2.401 4.333 ( -0.870 3.331 -1.810) 3.889 4.379 ( 1.650 0.975 1.566) 2.475 4.399 ( 0.027 -0.128 2.246) 2.250 4.417 ( 1.213 -3.162 -2.157) 4.015 4.510 ( 0.333 -1.138 -0.747) 1.401 4.534 ( 0.615 -2.689 0.283) 2.773 4.740 ( 1.214 2.794 -3.006) 4.280 4.787 ( -1.069 -0.901 -4.477) 4.690 4.878 ( -3.096 1.278 -1.537) 3.685 4.920 ( -3.661 -2.346 -0.877) 4.436 5.008 ( 1.844 1.237 -0.899) 2.396 5.036 ( 1.724 -1.157 -0.299) 2.098 6.276 ( 0.552 1.157 2.654) 2.947 6.297 ( 0.577 -0.710 2.275) 2.452 6.478 ( -0.985 1.566 -2.138) 2.827 6.500 ( -0.820 -0.303 -2.986) 3.111 8.138 ( 0.162 0.540 0.201) 0.598 8.170 ( -0.211 -2.221 -0.540) 2.296 8.300 ( -1.400 -0.832 -1.467) 2.192 8.320 ( 0.393 -2.870 -1.262) 3.160 8.393 ( 0.878 0.912 1.027) 1.631 8.415 ( 0.707 -0.825 0.377) 1.150 9.001 ( -1.336 4.122 3.100) 5.328 9.036 ( -1.188 1.105 2.900) 3.323 9.213 ( 2.485 -0.254 -0.739) 2.605 9.234 ( 2.267 -1.990 -0.387) 3.041 9.638 ( -2.102 1.659 -0.728) 2.775 9.667 ( -1.501 -0.392 0.403) 1.603 9.844 ( 0.383 4.287 -2.789) 5.129 9.943 ( 0.201 -4.184 -3.677) 5.574 10.458 ( 0.439 3.790 -1.180) 3.994 10.503 ( 0.569 -0.100 -3.441) 3.489 11.506 ( 0.433 4.168 3.943) 5.754 11.610 ( -2.645 -5.374 3.504) 6.939 11.756 ( 0.582 0.461 3.497) 3.575 11.811 ( 0.904 -4.345 3.167) 5.453 12.291 ( 4.300 2.118 -10.890) 11.899 12.340 ( 2.292 -2.531 -9.314) 9.920 13.198 ( -1.129 1.480 0.886) 2.061 13.248 ( -0.664 -3.322 0.713) 3.462 13.735 ( -1.919 4.095 6.111) 7.602 13.826 ( -1.728 -4.486 3.694) 6.063 14.210 ( -1.213 3.872 3.989) 5.690 14.288 ( -1.600 -2.291 1.930) 3.396 14.348 ( 1.885 0.632 -2.674) 3.332 14.366 ( 1.773 -1.483 0.310) 2.332 14.430 ( 0.505 0.661 2.354) 2.497 14.441 ( -3.589 -0.277 0.912) 3.714 14.694 ( -1.899 6.996 0.783) 7.291 14.725 ( 0.534 5.696 1.963) 6.049 14.825 ( 1.909 -3.931 -1.855) 4.747 14.877 ( -1.785 -6.531 -2.541) 7.231 15.214 ( 2.592 1.925 -0.749) 3.315 15.243 ( 2.015 -0.433 -0.986) 2.285 15.380 ( -0.217 3.777 -3.598) 5.221 15.462 ( 0.405 -3.421 -5.834) 6.775 16.525 ( -1.218 0.713 2.350) 2.741 16.559 ( -1.307 -2.288 2.545) 3.663 16.749 ( -0.843 2.488 -0.839) 2.758 16.782 ( -0.673 -0.215 -0.660) 0.967 16.953 ( 0.503 0.874 2.009) 2.248 16.982 ( -0.719 -1.048 0.913) 1.565 17.025 ( 1.064 0.018 0.238) 1.090 17.067 ( 0.747 -4.773 4.359) 6.507 ======================= Grid point 36 (21/39) ======================= q-point: ( 0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -0.922 5.640 2.719) 6.329 0.626 ( -0.432 3.072 2.051) 3.719 0.688 ( -0.557 3.174 2.438) 4.041 0.715 ( 0.581 1.511 1.854) 2.461 0.746 ( -2.176 0.908 -0.177) 2.364 0.752 ( 0.377 0.507 1.006) 1.188 0.767 ( -2.833 0.106 0.411) 2.864 0.806 ( -0.115 1.132 2.359) 2.619 0.833 ( -1.065 -0.933 0.046) 1.416 0.859 ( -3.058 0.746 -1.252) 3.388 0.870 ( 0.049 -0.281 -3.063) 3.076 0.885 ( -1.361 -3.083 1.156) 3.563 0.907 ( -2.168 -1.759 -0.673) 2.872 0.936 ( -2.177 -3.642 0.440) 4.266 0.956 ( -0.258 0.550 -1.794) 1.894 0.970 ( -2.119 -1.481 1.301) 2.894 0.991 ( -1.344 0.181 -0.768) 1.558 1.027 ( -0.058 -2.396 0.949) 2.578 1.098 ( 1.838 1.610 -4.062) 4.740 1.110 ( 0.772 1.022 -2.025) 2.396 1.206 ( -0.016 -1.099 -1.034) 1.509 1.225 ( 2.220 0.112 0.043) 2.223 1.251 ( -0.137 1.611 -3.597) 3.944 1.290 ( 0.766 1.235 -1.939) 2.423 1.314 ( -0.947 0.937 2.352) 2.703 1.327 ( -2.655 -1.857 -2.023) 3.820 1.345 ( 0.576 2.018 -0.749) 2.228 1.386 ( 2.186 1.566 1.771) 3.220 1.396 ( 1.377 -0.800 -0.125) 1.598 1.413 ( -0.302 -0.984 3.798) 3.935 1.435 ( -0.568 0.668 1.809) 2.011 1.469 ( -0.706 -1.753 2.508) 3.141 1.503 ( 0.953 0.665 -1.408) 1.826 1.513 ( -0.346 -0.326 0.841) 0.966 1.549 ( -1.561 2.401 1.305) 3.147 1.561 ( 0.139 0.073 -2.785) 2.789 1.590 ( 0.095 -0.982 -0.412) 1.069 1.605 ( -0.425 -1.820 0.985) 2.112 1.684 ( -0.143 0.109 1.848) 1.856 1.692 ( 1.524 0.053 -0.770) 1.709 1.706 ( 2.080 0.620 -0.050) 2.171 1.752 ( 0.056 -4.492 0.678) 4.543 1.802 ( -1.007 2.966 2.521) 4.021 1.867 ( 1.063 -0.328 -1.807) 2.122 1.872 ( 0.764 0.728 0.724) 1.280 1.885 ( -0.058 -2.506 2.095) 3.267 1.975 ( 0.594 2.425 2.094) 3.259 2.013 ( -0.932 1.552 0.147) 1.816 2.037 ( 2.192 1.835 4.656) 5.464 2.055 ( -0.349 1.865 -2.177) 2.888 2.105 ( -2.117 0.151 1.800) 2.783 2.130 ( 1.077 0.933 -0.918) 1.695 2.179 ( 0.266 -1.108 1.378) 1.788 2.187 ( 0.382 -1.863 3.076) 3.616 2.199 ( -1.351 0.893 1.835) 2.447 2.241 ( -0.561 -1.768 1.736) 2.541 2.256 ( -2.370 -1.315 2.289) 3.548 2.271 ( 2.096 -2.018 1.123) 3.119 2.338 ( -1.333 1.272 2.477) 3.087 2.364 ( -1.199 -1.368 2.617) 3.187 2.438 ( -1.773 3.854 -0.847) 4.326 2.456 ( 0.113 1.416 -0.085) 1.423 2.526 ( -1.551 1.056 -1.016) 2.134 2.554 ( -1.776 -1.028 0.319) 2.076 2.624 ( 0.266 1.374 -0.007) 1.400 2.658 ( 1.450 0.662 -0.887) 1.824 2.683 ( 0.361 0.991 1.693) 1.995 2.694 ( 1.649 -0.982 -1.964) 2.746 2.725 ( 0.063 -1.117 -4.367) 4.508 2.768 ( 2.133 1.850 -2.094) 3.515 2.809 ( -1.920 -1.887 -0.808) 2.810 2.852 ( 3.542 -2.764 -6.080) 7.560 2.933 ( 1.831 2.804 -2.482) 4.169 2.946 ( -1.057 3.421 -0.717) 3.651 2.986 ( 2.234 -0.833 -2.474) 3.436 3.006 ( 1.795 1.770 -4.601) 5.246 3.018 ( 0.463 -0.940 -1.323) 1.688 3.081 ( 1.299 -2.404 -4.793) 5.517 3.131 ( 1.998 -1.462 -1.072) 2.697 3.140 ( 1.469 -0.774 0.529) 1.743 3.285 ( -0.128 -0.089 3.817) 3.820 3.314 ( -0.102 -0.948 3.631) 3.754 3.371 ( 1.936 0.487 1.059) 2.260 3.412 ( 2.640 0.081 1.288) 2.939 3.462 ( -1.040 1.791 -0.281) 2.090 3.492 ( 0.010 0.015 0.239) 0.240 3.518 ( -2.503 0.243 1.579) 2.970 3.545 ( -3.824 -1.619 0.635) 4.201 3.574 ( -2.196 -0.028 0.525) 2.258 3.594 ( -2.960 -2.470 2.070) 4.376 3.654 ( -0.474 0.848 1.135) 1.494 3.705 ( -0.684 -2.300 1.255) 2.708 3.729 ( 1.056 0.821 -1.083) 1.721 3.759 ( 1.016 -1.841 -3.350) 3.955 3.838 ( 2.147 1.669 2.636) 3.788 3.860 ( 0.298 2.046 0.189) 2.077 3.887 ( 3.027 -2.623 3.365) 5.231 3.914 ( 0.716 -2.714 -1.096) 3.013 4.006 ( 0.776 0.539 0.912) 1.313 4.031 ( -0.099 -1.834 2.407) 3.028 4.116 ( 0.245 1.614 1.814) 2.441 4.167 ( -1.220 -2.537 2.478) 3.750 4.263 ( 0.517 3.498 -1.163) 3.722 4.317 ( 0.216 2.316 -4.285) 4.876 4.325 ( 0.361 -1.139 -1.334) 1.791 4.382 ( -0.499 0.695 0.887) 1.233 4.413 ( -0.604 -1.555 -2.722) 3.193 4.437 ( 1.341 0.387 3.431) 3.704 4.524 ( 1.231 -0.061 0.253) 1.259 4.568 ( 1.295 -1.867 1.500) 2.722 4.696 ( -1.939 0.799 -4.369) 4.846 4.730 ( -0.810 -2.174 -5.159) 5.656 4.821 ( -2.207 0.576 0.098) 2.283 4.843 ( -3.698 -1.525 1.052) 4.136 5.045 ( 2.205 0.986 -1.156) 2.678 5.067 ( 1.552 -0.953 -0.536) 1.899 6.316 ( 1.289 1.161 3.333) 3.758 6.335 ( 1.541 -0.582 2.898) 3.334 6.433 ( -1.724 1.362 -2.713) 3.491 6.452 ( -1.857 -0.145 -3.193) 3.696 8.130 ( -0.987 -0.232 0.144) 1.025 8.153 ( -0.998 -2.228 -0.539) 2.500 8.286 ( 0.696 0.416 -0.597) 1.007 8.329 ( 0.998 -3.505 -0.808) 3.733 8.415 ( 0.850 0.505 0.154) 1.001 8.429 ( 0.539 -0.737 -0.054) 0.915 9.003 ( -0.587 3.960 2.821) 4.898 9.036 ( -0.825 1.122 2.808) 3.134 9.274 ( 3.903 -0.378 -0.832) 4.009 9.285 ( 3.203 -1.140 -1.350) 3.658 9.582 ( -2.721 2.329 -0.856) 3.683 9.637 ( -2.194 -2.728 1.347) 3.751 9.819 ( -0.485 5.745 -2.695) 6.364 9.924 ( 0.087 -3.699 -2.451) 4.438 10.456 ( 0.450 2.853 -1.157) 3.111 10.487 ( -0.114 0.380 -2.445) 2.477 11.484 ( -5.977 2.861 5.254) 8.457 11.544 ( -4.673 -2.594 3.572) 6.429 11.780 ( 0.231 1.258 -0.205) 1.295 11.862 ( 1.598 -6.177 1.983) 6.681 12.315 ( 4.392 0.466 -8.469) 9.552 12.335 ( 3.900 -1.353 -9.582) 10.433 13.215 ( 2.088 2.577 1.187) 3.523 13.282 ( 3.644 -3.584 -0.374) 5.124 13.750 ( -0.711 3.352 6.217) 7.099 13.826 ( -1.155 -4.183 4.642) 6.354 14.167 ( -5.013 2.025 2.999) 6.183 14.201 ( -6.918 -0.783 1.444) 7.110 14.343 ( -0.297 0.598 -1.870) 1.986 14.366 ( -1.474 -0.927 0.586) 1.837 14.454 ( 3.148 2.566 0.729) 4.127 14.506 ( 3.780 -1.797 2.643) 4.950 14.655 ( -2.015 6.195 0.647) 6.546 14.752 ( 0.434 5.698 2.226) 6.132 14.804 ( -1.693 -5.939 -3.607) 7.152 14.867 ( 1.819 -3.779 -0.951) 4.301 15.235 ( -0.983 1.819 0.541) 2.137 15.262 ( 0.167 -0.446 -0.528) 0.711 15.364 ( 1.917 4.239 -4.333) 6.358 15.455 ( 2.995 -3.885 -5.863) 7.644 16.517 ( -1.048 0.672 2.431) 2.731 16.550 ( -1.035 -2.289 1.812) 3.097 16.743 ( 0.110 1.783 0.638) 1.897 16.771 ( -0.091 -0.297 0.057) 0.315 16.967 ( -0.706 0.187 -0.261) 0.775 16.973 ( -0.423 -0.663 2.623) 2.738 17.041 ( 0.581 0.647 -0.515) 1.011 17.092 ( -0.559 -4.466 2.442) 5.121 ======================= Grid point 37 (22/39) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( -1.976 1.749 -0.931) 2.798 0.611 ( 0.424 -0.033 0.958) 1.048 0.676 ( -1.241 0.962 -1.252) 2.008 0.693 ( -2.673 0.452 0.404) 2.741 0.719 ( -1.174 2.537 0.553) 2.849 0.737 ( -0.354 3.333 1.208) 3.563 0.754 ( -4.446 1.150 -0.501) 4.620 0.785 ( -0.138 2.269 0.603) 2.352 0.801 ( -1.665 0.609 1.175) 2.127 0.838 ( 0.043 -1.322 0.407) 1.384 0.852 ( -0.167 0.092 0.877) 0.898 0.865 ( 0.624 -1.029 -2.202) 2.510 0.889 ( 0.444 -3.947 -0.478) 4.000 0.895 ( -0.962 -1.475 -0.092) 1.763 0.932 ( -2.682 -0.109 0.605) 2.751 0.958 ( -0.018 -0.332 -0.347) 0.480 0.995 ( 1.192 -2.298 4.424) 5.126 1.046 ( 1.249 -3.825 2.481) 4.727 1.115 ( 0.847 0.538 -2.314) 2.523 1.128 ( 1.602 -0.087 -1.874) 2.467 1.194 ( 0.495 1.208 -1.119) 1.720 1.221 ( 0.739 1.215 -4.285) 4.515 1.253 ( -0.384 0.066 -1.780) 1.822 1.264 ( -0.047 -1.469 -0.683) 1.620 1.275 ( 0.653 -1.427 -3.230) 3.591 1.297 ( -0.892 -1.274 -2.910) 3.299 1.376 ( 0.467 0.877 0.435) 1.085 1.395 ( -1.152 -0.166 -0.856) 1.445 1.412 ( -1.109 1.187 0.805) 1.813 1.422 ( -1.461 0.428 4.997) 5.224 1.436 ( 0.043 -0.004 -1.147) 1.148 1.446 ( -1.213 -0.829 -0.809) 1.677 1.511 ( -0.186 0.794 1.428) 1.644 1.523 ( -0.377 1.115 1.437) 1.858 1.537 ( -1.082 0.199 0.415) 1.176 1.562 ( 1.431 -0.937 -0.862) 1.915 1.578 ( -0.058 0.865 1.485) 1.719 1.626 ( 1.437 -2.810 1.505) 3.496 1.686 ( 0.254 1.515 0.312) 1.567 1.710 ( -0.612 1.194 0.035) 1.342 1.746 ( 0.937 -2.272 2.150) 3.265 1.755 ( 0.001 -2.445 0.887) 2.601 1.827 ( 2.368 3.322 -0.313) 4.092 1.877 ( 0.271 0.445 -0.502) 0.724 1.883 ( -0.286 0.714 1.582) 1.759 1.893 ( -0.290 -1.781 1.809) 2.555 1.996 ( 0.592 2.350 -0.190) 2.431 2.001 ( -0.227 1.948 1.094) 2.246 2.028 ( -0.884 2.731 -2.871) 4.059 2.061 ( -2.788 -0.887 1.169) 3.151 2.084 ( -0.332 1.809 2.158) 2.835 2.144 ( 0.363 -0.207 1.364) 1.427 2.186 ( -0.456 0.922 1.155) 1.547 2.208 ( -0.508 -0.874 0.964) 1.397 2.214 ( 0.259 -1.800 3.392) 3.848 2.235 ( 1.208 -0.770 3.242) 3.545 2.258 ( -1.264 0.672 3.435) 3.721 2.307 ( -0.795 -1.176 0.457) 1.492 2.326 ( -1.385 -1.588 3.765) 4.314 2.346 ( -1.417 -1.710 1.399) 2.624 2.417 ( 0.455 4.752 -0.660) 4.819 2.461 ( 0.044 2.585 -1.079) 2.801 2.496 ( 1.991 -1.840 -2.997) 4.041 2.515 ( -1.838 -1.921 0.107) 2.660 2.613 ( -0.849 2.959 0.135) 3.081 2.659 ( -0.413 0.916 -0.428) 1.092 2.674 ( -0.297 -0.064 -0.794) 0.851 2.719 ( 0.418 -3.212 -0.630) 3.300 2.730 ( 0.361 1.020 0.067) 1.085 2.771 ( -1.548 -0.530 1.415) 2.163 2.820 ( 5.176 2.784 -4.882) 7.640 2.888 ( 2.853 -1.199 -5.104) 5.969 2.926 ( 0.634 1.970 -3.272) 3.872 2.945 ( 0.753 1.865 -3.654) 4.171 2.979 ( -0.043 -0.887 -3.621) 3.728 3.001 ( 0.238 -1.574 -1.523) 2.203 3.028 ( 2.578 -0.416 -3.866) 4.665 3.069 ( 1.172 -2.342 -5.734) 6.303 3.153 ( 0.240 1.128 0.461) 1.242 3.176 ( 1.793 0.139 -0.758) 1.952 3.275 ( -2.552 2.028 1.163) 3.461 3.322 ( -2.540 -2.894 0.574) 3.894 3.358 ( 0.717 0.509 -0.249) 0.914 3.403 ( -3.234 -2.863 -1.308) 4.513 3.469 ( 0.096 2.979 2.440) 3.852 3.499 ( -1.954 2.478 1.913) 3.691 3.500 ( 0.180 0.595 2.062) 2.154 3.544 ( 0.068 -0.900 1.705) 1.929 3.548 ( -1.053 -1.421 2.702) 3.229 3.574 ( 0.697 -1.512 2.669) 3.146 3.664 ( 0.701 -0.357 1.149) 1.393 3.702 ( -0.447 -2.244 2.018) 3.051 3.735 ( 0.553 -0.685 -0.830) 1.210 3.741 ( 0.446 -0.968 -3.692) 3.843 3.855 ( -0.522 2.503 -0.619) 2.631 3.893 ( 0.879 1.076 0.770) 1.589 3.913 ( -0.060 -0.452 0.543) 0.709 3.961 ( 1.075 -2.719 5.252) 6.011 4.014 ( -0.380 2.015 0.660) 2.155 4.057 ( 1.036 -1.697 1.402) 2.432 4.146 ( 1.362 -0.137 0.872) 1.623 4.163 ( -0.375 -1.440 2.120) 2.590 4.266 ( 0.037 1.611 -3.324) 3.694 4.274 ( 0.056 0.670 -1.653) 1.784 4.312 ( -0.443 2.347 -3.307) 4.079 4.359 ( -2.412 -1.733 -2.535) 3.905 4.394 ( 0.135 1.125 0.808) 1.391 4.463 ( 0.270 -3.452 -0.620) 3.518 4.534 ( 0.311 2.034 -3.283) 3.875 4.572 ( 0.539 -1.248 -1.726) 2.197 4.669 ( -0.283 -0.846 -0.826) 1.216 4.694 ( 0.059 -2.750 -2.121) 3.473 4.814 ( 0.181 0.570 4.372) 4.413 4.834 ( 0.775 -1.216 5.321) 5.513 5.064 ( 0.482 0.906 -1.384) 1.723 5.081 ( 0.753 -0.759 -1.540) 1.875 6.335 ( -1.419 1.224 0.183) 1.883 6.358 ( -1.307 -0.960 -0.859) 1.835 6.418 ( 1.884 0.862 1.330) 2.462 6.422 ( 0.659 0.574 0.761) 1.159 8.116 ( -0.426 -0.784 0.226) 0.921 8.136 ( -0.318 -2.597 -0.239) 2.627 8.307 ( 1.122 0.346 0.522) 1.285 8.340 ( 0.426 -2.803 0.051) 2.836 8.421 ( 0.123 0.148 -1.088) 1.105 8.432 ( -0.001 -0.853 -0.928) 1.260 9.011 ( -0.472 3.779 2.690) 4.662 9.041 ( -0.687 1.216 2.954) 3.268 9.299 ( 0.342 -0.010 -4.967) 4.979 9.309 ( 0.434 -0.803 -4.645) 4.734 9.566 ( 1.177 2.183 2.970) 3.869 9.628 ( -0.185 -3.551 4.789) 5.965 9.804 ( 0.281 6.367 -1.778) 6.616 9.914 ( 0.212 -3.462 -1.481) 3.771 10.461 ( 0.605 1.485 -1.509) 2.202 10.472 ( 0.193 0.686 -1.372) 1.546 11.399 ( -4.901 4.953 3.812) 7.942 11.499 ( -2.641 -4.303 3.527) 6.159 11.767 ( -0.264 3.153 -2.611) 4.102 11.880 ( 0.028 -7.635 -0.814) 7.678 12.336 ( 3.351 0.126 -7.595) 8.303 12.350 ( 3.063 -1.078 -6.940) 7.662 13.267 ( 1.844 3.388 1.034) 3.994 13.346 ( 3.081 -3.701 -1.757) 5.127 13.794 ( 0.586 1.793 7.437) 7.673 13.836 ( -2.332 -2.411 7.239) 7.979 14.086 ( -4.420 0.541 1.147) 4.598 14.094 ( -4.086 -0.333 0.890) 4.195 14.329 ( -0.279 0.990 -0.423) 1.112 14.353 ( -0.320 -0.629 0.251) 0.750 14.508 ( 2.101 3.298 -0.216) 3.917 14.572 ( 1.650 -1.524 0.908) 2.423 14.637 ( -1.048 3.675 2.957) 4.832 14.750 ( -1.131 -4.246 -1.466) 4.632 14.771 ( -0.075 6.256 -0.166) 6.258 14.901 ( 1.903 -4.616 -0.058) 4.993 15.211 ( -1.282 1.300 -0.159) 1.833 15.232 ( -2.213 -0.643 -0.427) 2.344 15.393 ( 3.045 4.417 -3.609) 6.466 15.480 ( 3.238 -3.449 -5.660) 7.377 16.520 ( -0.514 0.182 2.588) 2.645 16.547 ( -0.685 -2.038 2.252) 3.113 16.750 ( -0.132 1.731 1.350) 2.199 16.785 ( 0.696 -1.197 2.148) 2.556 16.949 ( -0.666 1.025 -0.712) 1.415 16.977 ( -0.479 -1.361 1.094) 1.811 17.036 ( -0.353 0.950 -1.534) 1.838 17.080 ( -1.435 -3.074 -0.146) 3.396 ======================= Grid point 38 (23/39) ======================= q-point: (-0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( -2.671 7.066 -1.117) 7.636 0.610 ( -2.633 1.328 -0.182) 2.955 0.646 ( -1.232 2.450 -0.970) 2.909 0.663 ( 0.289 -1.018 -1.191) 1.593 0.697 ( 0.392 0.381 0.101) 0.556 0.734 ( 2.703 -0.512 -0.958) 2.913 0.741 ( -0.082 -0.440 -1.295) 1.370 0.764 ( -1.409 -1.083 -0.168) 1.785 0.788 ( 1.687 1.597 3.138) 3.904 0.863 ( 1.028 -1.447 0.430) 1.826 0.871 ( 0.655 1.735 0.112) 1.858 0.877 ( 0.162 -2.068 2.078) 2.937 0.905 ( 1.320 -1.657 0.729) 2.240 0.916 ( 2.569 0.555 -0.501) 2.676 0.921 ( 2.104 -1.240 -0.069) 2.443 0.968 ( 1.323 -2.674 -0.114) 2.986 1.036 ( -0.175 -1.309 4.391) 4.585 1.071 ( -0.848 -4.239 2.678) 5.085 1.122 ( 1.714 -0.112 -1.086) 2.032 1.142 ( 1.066 -1.499 -1.605) 2.442 1.187 ( -0.704 2.423 -2.532) 3.574 1.210 ( 1.465 1.332 -5.677) 6.012 1.240 ( 1.213 2.569 -2.855) 4.028 1.263 ( -0.473 -0.077 -1.159) 1.254 1.289 ( 0.465 -0.896 1.391) 1.719 1.301 ( 2.900 -0.992 0.322) 3.082 1.346 ( -2.073 2.269 -3.025) 4.313 1.374 ( -0.063 0.102 -1.348) 1.353 1.378 ( -1.478 2.039 0.651) 2.601 1.404 ( -0.168 -1.863 -2.930) 3.476 1.440 ( -0.035 0.347 2.014) 2.044 1.449 ( 0.143 -0.528 2.048) 2.120 1.487 ( -1.717 0.887 -2.077) 2.837 1.503 ( -1.429 0.567 0.814) 1.740 1.529 ( -1.021 0.049 -0.044) 1.023 1.546 ( -1.826 -2.166 0.960) 2.991 1.607 ( -0.355 0.904 1.488) 1.777 1.658 ( 0.158 -3.163 0.697) 3.243 1.696 ( 0.824 0.999 -0.648) 1.448 1.709 ( 1.047 -0.385 2.315) 2.570 1.756 ( -0.764 0.317 2.002) 2.166 1.777 ( 1.160 -2.058 1.727) 2.926 1.840 ( -1.599 2.839 1.267) 3.495 1.874 ( 0.256 1.226 -1.124) 1.683 1.884 ( -0.905 -0.093 2.582) 2.738 1.904 ( -0.695 -0.357 0.421) 0.887 1.956 ( -3.796 2.611 2.189) 5.101 1.983 ( -1.759 0.275 0.041) 1.781 2.042 ( 2.106 0.633 -0.176) 2.206 2.052 ( 1.127 -0.138 -0.904) 1.452 2.076 ( -0.402 1.901 1.364) 2.374 2.134 ( -2.320 -1.136 0.584) 2.649 2.171 ( -0.502 1.420 -1.481) 2.112 2.210 ( -0.118 -0.534 -0.192) 0.580 2.239 ( -1.067 0.564 4.158) 4.330 2.256 ( -1.082 -0.002 3.177) 3.356 2.273 ( -0.297 -0.591 4.359) 4.409 2.286 ( -0.363 -0.376 0.528) 0.743 2.301 ( -2.099 -1.502 1.525) 2.998 2.333 ( -2.133 -3.331 3.185) 5.078 2.431 ( 0.514 3.718 1.566) 4.067 2.474 ( 1.691 0.595 -1.095) 2.100 2.496 ( 0.234 0.183 -0.941) 0.987 2.544 ( 2.787 -2.880 -1.424) 4.253 2.603 ( -0.323 1.983 -0.889) 2.197 2.642 ( -0.784 -1.286 -1.077) 1.851 2.672 ( -0.166 1.934 0.724) 2.072 2.709 ( -0.211 0.522 0.321) 0.648 2.728 ( 0.918 0.309 -1.315) 1.633 2.773 ( 0.647 -1.944 1.061) 2.308 2.866 ( 0.779 3.160 -3.349) 4.670 2.891 ( 2.780 3.260 -4.571) 6.265 2.909 ( 0.109 0.421 -5.509) 5.526 2.920 ( 0.555 1.243 -5.417) 5.586 2.972 ( 0.590 0.012 -2.529) 2.597 3.000 ( 0.681 0.081 -0.932) 1.157 3.036 ( 0.584 -2.542 -3.097) 4.049 3.063 ( 1.689 -2.772 -3.750) 4.960 3.138 ( -1.277 1.328 -1.129) 2.160 3.173 ( -1.331 -0.881 -3.331) 3.694 3.244 ( -1.073 1.492 0.920) 2.055 3.272 ( -1.614 -2.609 1.870) 3.593 3.333 ( -2.998 -0.547 -1.945) 3.616 3.381 ( 0.338 -3.255 -0.519) 3.314 3.466 ( -0.682 1.763 1.315) 2.303 3.480 ( -0.669 0.830 0.200) 1.085 3.540 ( -0.337 -0.265 5.234) 5.251 3.546 ( 1.981 -0.832 2.532) 3.320 3.577 ( 1.198 1.044 2.296) 2.793 3.599 ( 0.199 0.115 1.490) 1.508 3.681 ( 0.264 0.301 0.333) 0.521 3.699 ( -1.058 0.616 -0.127) 1.231 3.747 ( 1.762 -2.305 -1.453) 3.245 3.756 ( 0.618 -1.273 3.116) 3.422 3.832 ( -0.879 1.726 -0.998) 2.179 3.876 ( -0.933 -1.689 -2.890) 3.475 3.911 ( -1.922 3.205 1.546) 4.044 3.981 ( -2.370 -3.450 2.676) 4.968 4.012 ( -0.827 1.277 2.889) 3.265 4.064 ( -1.295 -3.384 2.160) 4.218 4.150 ( -0.921 1.301 0.544) 1.684 4.176 ( -0.784 -0.663 2.142) 2.375 4.249 ( -0.358 2.271 -1.704) 2.862 4.266 ( -0.339 1.268 -2.780) 3.074 4.299 ( 1.816 0.528 -2.331) 3.002 4.320 ( 1.108 -0.876 -1.970) 2.424 4.390 ( -0.635 0.335 -0.282) 0.772 4.449 ( -0.248 -4.467 -2.431) 5.092 4.517 ( 0.736 2.113 -3.805) 4.414 4.576 ( 0.244 -3.283 -2.364) 4.053 4.665 ( 0.728 2.036 0.386) 2.197 4.716 ( 3.141 -1.669 -0.010) 3.557 4.870 ( 1.429 1.049 5.688) 5.958 4.906 ( 2.200 -2.037 5.356) 6.138 5.045 ( -1.048 1.331 -2.350) 2.897 5.073 ( -0.500 -1.327 -2.236) 2.647 6.294 ( -2.066 1.094 -0.345) 2.363 6.315 ( -1.878 -0.796 -0.780) 2.184 6.460 ( 1.734 1.354 1.463) 2.642 6.475 ( 2.439 0.009 1.332) 2.779 8.118 ( 0.322 -0.602 0.251) 0.728 8.142 ( 0.954 -2.787 -0.057) 2.946 8.325 ( 0.166 -0.178 1.298) 1.321 8.346 ( 0.073 -2.369 0.286) 2.387 8.407 ( -0.712 -0.060 -1.596) 1.748 8.417 ( -0.506 -0.719 -1.505) 1.743 9.017 ( -0.887 3.686 2.804) 4.716 9.045 ( -1.092 1.287 3.160) 3.583 9.244 ( -1.688 -0.047 -4.982) 5.260 9.258 ( -1.499 -1.226 -4.708) 5.091 9.633 ( 2.235 1.446 3.246) 4.198 9.675 ( 0.637 -2.049 4.782) 5.242 9.803 ( 1.141 6.490 -1.807) 6.833 9.922 ( 1.772 -4.081 -1.491) 4.692 10.453 ( 0.057 2.432 -1.433) 2.824 10.485 ( 1.671 -0.405 -1.580) 2.336 11.375 ( 0.101 5.977 3.018) 6.696 11.501 ( 0.723 -5.608 3.162) 6.478 11.747 ( -0.135 3.435 -2.179) 4.070 11.861 ( -1.156 -7.387 -1.557) 7.638 12.331 ( 1.669 1.049 -8.198) 8.432 12.361 ( 2.426 -1.752 -5.921) 6.634 13.276 ( -1.568 2.913 1.031) 3.465 13.353 ( -1.220 -4.046 -1.702) 4.556 13.802 ( -5.908 2.806 8.039) 10.363 13.849 ( -1.425 -1.899 7.494) 7.861 14.066 ( 1.837 0.879 0.475) 2.091 14.093 ( 3.932 -1.503 1.341) 4.418 14.327 ( 0.297 0.829 -0.341) 0.945 14.351 ( -0.163 -1.033 0.116) 1.052 14.520 ( -0.528 3.123 -1.411) 3.467 14.574 ( -1.764 -0.957 0.476) 2.063 14.651 ( -0.299 2.656 4.422) 5.167 14.738 ( 0.717 -3.145 -0.687) 3.298 14.765 ( -0.094 7.735 -0.741) 7.771 14.929 ( 0.547 -6.358 0.706) 6.421 15.193 ( -0.111 0.314 -1.476) 1.513 15.198 ( -0.582 -0.067 -0.984) 1.145 15.414 ( 1.401 4.426 -3.079) 5.571 15.495 ( 2.167 -2.909 -5.305) 6.426 16.525 ( -0.801 0.257 2.734) 2.861 16.555 ( -0.365 -2.187 2.895) 3.647 16.760 ( -0.099 2.428 2.391) 3.409 16.811 ( 0.344 -2.073 1.627) 2.658 16.936 ( -0.219 1.461 -0.649) 1.613 16.974 ( -0.164 -1.865 0.351) 1.905 17.016 ( -0.589 0.627 -0.960) 1.289 17.046 ( -1.314 -1.912 -1.471) 2.747 ======================= Grid point 39 (24/39) ======================= q-point: (-0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 1.187 9.960 1.836) 10.197 0.572 ( -1.888 7.496 3.569) 8.514 0.640 ( 1.505 1.340 -0.010) 2.015 0.675 ( 1.922 -0.502 -1.701) 2.615 0.718 ( 0.313 -5.017 0.617) 5.064 0.747 ( 0.666 -3.274 0.576) 3.390 0.762 ( 2.226 1.513 0.075) 2.693 0.799 ( 3.169 -1.612 -0.677) 3.619 0.847 ( 1.871 0.178 2.395) 3.045 0.869 ( -0.877 1.391 0.950) 1.899 0.887 ( 1.366 -1.091 -2.266) 2.862 0.898 ( 0.885 1.478 1.345) 2.186 0.922 ( -0.352 -2.189 1.146) 2.496 0.945 ( 1.613 -1.983 -0.440) 2.593 0.972 ( 1.661 -0.278 -0.552) 1.772 0.994 ( 0.270 -1.448 -0.343) 1.512 1.069 ( -0.054 0.170 1.079) 1.094 1.083 ( 2.127 -0.385 1.804) 2.815 1.119 ( -2.518 2.873 -0.244) 3.829 1.140 ( 0.566 0.702 -0.537) 1.049 1.165 ( 1.632 -0.265 -3.339) 3.726 1.196 ( 0.806 -1.890 -2.260) 3.054 1.240 ( -0.427 2.645 -0.604) 2.747 1.262 ( -1.161 1.925 -3.009) 3.756 1.284 ( 1.253 -0.283 -0.203) 1.301 1.310 ( -0.626 1.558 -1.685) 2.379 1.334 ( 0.643 -0.628 1.175) 1.479 1.367 ( -0.015 1.128 -1.061) 1.549 1.404 ( 3.478 0.268 -0.787) 3.576 1.419 ( 4.078 -0.763 -2.386) 4.786 1.441 ( -1.039 0.709 0.927) 1.562 1.442 ( -1.309 0.415 -1.682) 2.171 1.470 ( 0.871 0.449 1.346) 1.665 1.490 ( -0.835 0.552 0.806) 1.285 1.509 ( -1.188 -1.427 -0.411) 1.902 1.521 ( -0.619 -1.629 2.412) 2.975 1.590 ( -1.552 0.713 1.091) 2.027 1.637 ( -1.752 -2.634 0.141) 3.166 1.715 ( -0.054 0.499 1.100) 1.209 1.731 ( -0.844 -1.324 0.695) 1.717 1.756 ( -0.707 1.282 2.153) 2.604 1.798 ( -1.298 -1.240 -0.522) 1.869 1.827 ( -1.412 2.228 3.068) 4.046 1.844 ( -0.330 1.305 -3.192) 3.464 1.867 ( -1.300 -0.110 -1.477) 1.971 1.884 ( -0.620 -2.029 3.655) 4.226 1.924 ( -2.822 2.211 5.619) 6.666 1.965 ( -1.170 -0.965 3.353) 3.680 2.039 ( -1.337 1.556 0.418) 2.094 2.075 ( 0.941 -0.899 0.127) 1.308 2.090 ( -1.220 0.857 -0.458) 1.559 2.117 ( 2.931 -1.211 -1.430) 3.479 2.156 ( -0.843 2.029 0.428) 2.239 2.202 ( -0.691 -1.408 -0.130) 1.574 2.234 ( -1.565 1.189 3.225) 3.777 2.247 ( -1.323 0.060 1.649) 2.115 2.273 ( -0.874 -0.273 -0.789) 1.209 2.291 ( 0.680 -1.539 1.666) 2.368 2.302 ( -0.779 -0.505 4.285) 4.385 2.320 ( -1.441 -2.643 4.754) 5.627 2.449 ( -0.248 2.397 2.146) 3.226 2.484 ( -0.582 -1.021 1.833) 2.177 2.507 ( 1.940 1.032 -2.643) 3.437 2.548 ( 0.536 -1.758 -4.579) 4.934 2.598 ( 0.780 1.206 -1.059) 1.784 2.630 ( 0.408 -1.805 -1.258) 2.238 2.659 ( -1.221 3.100 0.994) 3.477 2.717 ( -0.226 -1.643 1.944) 2.555 2.779 ( 2.744 1.974 -1.364) 3.645 2.806 ( 2.092 -0.567 -0.373) 2.200 2.828 ( -0.961 4.808 -2.011) 5.300 2.869 ( 0.195 2.045 -5.352) 5.733 2.895 ( 0.582 1.750 -5.737) 6.026 2.922 ( 2.861 0.385 -3.438) 4.489 2.964 ( 0.951 0.145 -3.483) 3.613 2.994 ( -0.612 -1.002 -2.259) 2.546 3.026 ( -0.876 -0.867 -1.365) 1.839 3.065 ( 0.379 -1.779 0.489) 1.884 3.103 ( -0.556 -0.616 -3.776) 3.866 3.141 ( 0.973 -0.927 -1.573) 2.069 3.238 ( -0.946 0.266 2.208) 2.417 3.274 ( -0.439 0.526 -0.707) 0.985 3.294 ( 0.348 -3.011 2.193) 3.741 3.361 ( -1.725 -4.028 1.192) 4.541 3.478 ( 0.774 -0.254 0.784) 1.130 3.482 ( 0.380 -0.564 0.579) 0.894 3.557 ( -0.114 0.882 1.433) 1.686 3.586 ( 0.586 -0.858 -0.011) 1.039 3.617 ( 2.226 2.685 2.748) 4.440 3.648 ( -0.780 2.671 3.870) 4.767 3.656 ( 0.301 0.938 0.526) 1.116 3.690 ( 0.124 -1.170 0.244) 1.201 3.758 ( -0.385 -2.435 -2.449) 3.475 3.776 ( -0.714 -2.772 2.876) 4.058 3.816 ( -0.267 0.724 -3.017) 3.114 3.832 ( -1.216 0.323 -0.504) 1.355 3.865 ( -3.680 1.325 0.160) 3.914 3.916 ( -3.113 -3.670 -0.001) 4.813 4.016 ( -1.423 0.581 3.311) 3.651 4.055 ( -1.900 -2.946 4.154) 5.435 4.131 ( -1.547 1.681 0.985) 2.488 4.161 ( -1.366 -0.773 1.667) 2.289 4.241 ( 1.017 2.182 -1.276) 2.725 4.259 ( 1.469 0.904 -0.694) 1.859 4.339 ( 1.816 1.894 -0.437) 2.660 4.346 ( 1.980 1.220 -0.066) 2.327 4.381 ( 0.147 -0.766 -0.451) 0.901 4.423 ( -0.310 -4.053 -3.226) 5.190 4.508 ( 0.274 0.340 -1.260) 1.333 4.551 ( -1.123 -3.428 -1.540) 3.923 4.706 ( 3.063 4.141 -0.705) 5.199 4.781 ( 3.409 -2.004 -1.793) 4.342 4.916 ( -0.214 1.596 3.293) 3.665 4.957 ( -0.091 -1.661 1.746) 2.411 5.006 ( -0.572 0.923 -2.101) 2.365 5.036 ( -1.266 -1.496 -2.613) 3.266 6.267 ( -0.923 1.126 1.103) 1.827 6.289 ( -0.827 -0.834 0.812) 1.428 6.489 ( 0.726 1.661 -0.322) 1.841 6.511 ( 1.048 -0.322 -0.887) 1.410 8.128 ( 0.640 0.240 0.024) 0.684 8.163 ( 1.116 -2.769 -0.209) 2.992 8.328 ( -0.520 -1.237 0.394) 1.398 8.338 ( -1.143 -2.288 -0.772) 2.671 8.382 ( -0.439 0.854 -0.480) 1.074 8.406 ( 0.160 -0.766 -0.505) 0.931 9.011 ( -1.701 3.822 2.967) 5.129 9.041 ( -1.380 1.292 3.114) 3.643 9.200 ( -0.003 -0.290 -2.721) 2.737 9.219 ( 0.010 -1.859 -2.138) 2.833 9.661 ( -0.531 1.369 1.119) 1.846 9.689 ( -1.138 -0.469 1.423) 1.881 9.830 ( 2.400 5.476 -1.710) 6.218 9.948 ( 1.746 -4.712 -2.521) 5.622 10.452 ( 0.778 3.707 -1.180) 3.968 10.504 ( 1.616 -0.888 -2.787) 3.342 11.435 ( 3.580 5.491 3.188) 7.290 11.565 ( 3.194 -6.271 3.642) 7.924 11.738 ( -0.246 2.170 0.992) 2.399 11.822 ( -2.370 -5.547 0.469) 6.050 12.303 ( 1.976 2.456 -10.063) 10.545 12.358 ( 1.777 -2.780 -7.178) 7.900 13.235 ( -3.032 1.649 1.047) 3.607 13.294 ( -3.711 -3.807 -0.141) 5.318 13.749 ( -4.146 4.593 6.553) 9.012 13.842 ( -2.753 -4.149 4.624) 6.795 14.148 ( 4.302 2.956 3.240) 6.143 14.210 ( 5.975 -2.183 2.415) 6.804 14.331 ( 0.829 0.215 -1.686) 1.891 14.351 ( -0.088 -1.381 1.071) 1.750 14.472 ( -3.286 2.553 -1.079) 4.299 14.519 ( -4.267 -1.477 0.570) 4.551 14.681 ( 0.480 4.352 3.863) 5.839 14.735 ( -1.395 6.622 0.997) 6.840 14.787 ( 3.378 -1.755 -2.681) 4.656 14.921 ( -1.547 -6.942 -0.217) 7.116 15.188 ( 1.035 0.938 -2.064) 2.493 15.206 ( 2.156 -0.628 -1.244) 2.567 15.406 ( -0.021 4.447 -3.043) 5.389 15.490 ( 0.893 -3.119 -5.343) 6.250 16.527 ( -0.922 0.705 2.898) 3.121 16.563 ( -0.905 -2.369 2.896) 3.849 16.769 ( -0.378 2.370 0.563) 2.465 16.804 ( -1.294 -0.605 -0.456) 1.499 16.936 ( 0.269 1.318 0.614) 1.479 16.980 ( 0.118 -2.272 1.170) 2.558 17.012 ( 0.157 -0.592 0.224) 0.652 17.029 ( 0.309 -1.924 1.402) 2.401 ======================= Grid point 50 (25/39) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 0.036 0.000 11.259) 11.260 0.461 ( -0.334 0.000 11.561) 11.566 0.605 ( -2.033 0.000 -2.278) 3.054 0.621 ( -0.398 0.000 -8.810) 8.819 0.675 ( 0.851 0.000 -2.233) 2.390 0.699 ( 0.624 0.000 -5.244) 5.281 0.760 ( 2.695 0.000 2.260) 3.517 0.791 ( -0.732 0.000 0.489) 0.880 0.842 ( -0.305 0.000 -0.147) 0.338 0.846 ( -2.139 0.000 -1.040) 2.378 0.884 ( 1.151 0.000 2.417) 2.677 0.912 ( -0.806 0.000 0.886) 1.197 0.924 ( -1.243 0.000 -2.215) 2.539 0.968 ( 0.660 0.000 -2.658) 2.738 0.975 ( 1.183 0.000 0.624) 1.338 1.008 ( 0.741 0.000 -3.046) 3.135 1.075 ( 1.488 0.000 1.149) 1.880 1.086 ( -4.565 0.000 1.048) 4.684 1.086 ( 3.149 0.000 1.874) 3.664 1.130 ( 2.221 0.000 4.862) 5.345 1.189 ( -3.761 0.000 3.168) 4.918 1.213 ( -0.950 0.000 3.594) 3.718 1.259 ( 1.158 0.000 5.271) 5.396 1.282 ( 2.137 0.000 -0.234) 2.150 1.305 ( 1.338 0.000 1.934) 2.352 1.349 ( -1.661 0.000 -3.108) 3.524 1.364 ( -0.387 0.000 -0.022) 0.388 1.381 ( 1.319 0.000 0.813) 1.550 1.413 ( -4.019 0.000 -2.851) 4.928 1.416 ( 2.373 0.000 2.737) 3.623 1.462 ( -0.224 0.000 -0.534) 0.579 1.474 ( -1.466 0.000 -3.851) 4.121 1.487 ( -0.755 0.000 2.690) 2.794 1.511 ( 4.017 0.000 1.981) 4.479 1.548 ( 1.265 0.000 -2.785) 3.059 1.564 ( -0.015 0.000 2.223) 2.223 1.570 ( 3.858 0.000 -1.367) 4.093 1.623 ( -0.542 0.000 -0.813) 0.977 1.640 ( -3.187 0.000 -1.978) 3.751 1.655 ( -1.524 0.000 -10.411) 10.522 1.774 ( 1.226 0.000 3.900) 4.089 1.776 ( 0.034 0.000 1.064) 1.065 1.804 ( 0.166 0.000 -0.047) 0.172 1.813 ( -3.432 0.000 2.241) 4.099 1.845 ( -1.184 0.000 1.196) 1.683 1.885 ( -0.059 0.000 -4.145) 4.145 1.956 ( 0.683 0.000 -0.783) 1.038 1.967 ( 0.717 0.000 -1.389) 1.563 2.016 ( 1.190 0.000 4.630) 4.780 2.068 ( -2.039 0.000 1.546) 2.558 2.099 ( 1.174 0.000 3.093) 3.308 2.159 ( -0.452 0.000 -2.564) 2.604 2.182 ( -0.172 0.000 6.743) 6.745 2.248 ( -1.011 0.000 4.817) 4.922 2.295 ( 0.256 0.000 -4.079) 4.087 2.313 ( -3.409 0.000 3.911) 5.189 2.317 ( -0.030 0.000 2.436) 2.436 2.326 ( 0.037 0.000 3.549) 3.549 2.343 ( -2.624 0.000 -2.982) 3.972 2.362 ( -1.081 0.000 1.854) 2.146 2.422 ( 1.625 0.000 2.594) 3.061 2.446 ( -1.610 0.000 1.126) 1.965 2.475 ( 0.299 0.000 -1.637) 1.664 2.488 ( 1.837 0.000 -5.946) 6.224 2.564 ( 1.394 0.000 2.264) 2.659 2.623 ( 0.557 0.000 -2.227) 2.296 2.628 ( -1.338 0.000 -1.414) 1.947 2.636 ( 1.682 0.000 -1.257) 2.100 2.680 ( -1.013 0.000 -1.962) 2.208 2.686 ( 5.718 0.000 -3.976) 6.965 2.717 ( -0.958 0.000 -0.694) 1.183 2.732 ( 1.032 0.000 -1.197) 1.580 2.872 ( 2.464 0.000 0.602) 2.536 2.873 ( 0.682 0.000 0.337) 0.761 3.006 ( 1.248 0.000 -1.299) 1.802 3.010 ( 1.223 0.000 -1.458) 1.903 3.035 ( 0.096 0.000 0.824) 0.829 3.061 ( -4.992 0.000 -0.704) 5.041 3.162 ( -1.443 0.000 -3.852) 4.113 3.162 ( 1.026 0.000 -1.121) 1.520 3.276 ( -0.527 0.000 0.796) 0.954 3.296 ( 3.009 0.000 -0.141) 3.012 3.418 ( -0.422 0.000 0.938) 1.029 3.425 ( 0.192 0.000 0.777) 0.800 3.460 ( -1.897 0.000 0.937) 2.116 3.496 ( 1.127 0.000 -2.338) 2.595 3.596 ( 0.647 0.000 4.075) 4.126 3.635 ( 1.420 0.000 -0.324) 1.457 3.645 ( -0.826 0.000 2.652) 2.778 3.670 ( -0.563 0.000 -1.156) 1.286 3.674 ( 0.266 0.000 -1.248) 1.276 3.685 ( -0.195 0.000 -1.954) 1.964 3.778 ( -2.000 0.000 6.327) 6.636 3.839 ( 1.348 0.000 0.271) 1.375 3.844 ( 0.235 0.000 3.628) 3.636 3.915 ( -1.240 0.000 -3.045) 3.288 3.966 ( 0.380 0.000 1.431) 1.481 3.983 ( 0.822 0.000 0.157) 0.836 4.031 ( -0.648 0.000 1.784) 1.898 4.078 ( 0.954 0.000 -2.222) 2.418 4.082 ( 2.358 0.000 0.971) 2.550 4.129 ( -0.464 0.000 -3.326) 3.358 4.208 ( -3.006 0.000 3.701) 4.768 4.242 ( 0.192 0.000 -0.287) 0.345 4.296 ( -3.048 0.000 2.274) 3.802 4.347 ( 0.883 0.000 -2.486) 2.638 4.447 ( 1.744 0.000 -0.192) 1.755 4.461 ( -0.291 0.000 -2.716) 2.731 4.544 ( 4.771 0.000 2.853) 5.559 4.630 ( -4.863 0.000 -6.039) 7.754 4.659 ( -0.403 0.000 2.533) 2.565 4.716 ( -0.973 0.000 -3.569) 3.699 4.900 ( 4.911 0.000 -0.899) 4.993 4.911 ( -2.910 0.000 -2.183) 3.638 5.018 ( -3.736 0.000 2.886) 4.721 5.061 ( 4.141 0.000 -1.414) 4.375 6.298 ( 0.813 0.000 3.400) 3.496 6.337 ( -0.425 0.000 0.794) 0.901 6.380 ( 0.559 0.000 -1.729) 1.817 6.396 ( -1.118 0.000 -1.994) 2.286 8.210 ( 0.905 0.000 -0.038) 0.906 8.211 ( -0.935 0.000 -0.148) 0.947 8.297 ( -0.431 0.000 1.145) 1.224 8.330 ( 0.039 0.000 -2.324) 2.324 8.478 ( -1.088 0.000 0.516) 1.204 8.510 ( 2.305 0.000 -2.981) 3.768 8.865 ( -1.818 0.000 6.579) 6.826 8.922 ( -0.986 0.000 0.844) 1.298 9.285 ( 1.612 0.000 -1.124) 1.965 9.286 ( 3.278 0.000 -1.441) 3.581 9.489 ( -0.556 0.000 -1.517) 1.616 9.492 ( -2.057 0.000 -0.778) 2.199 9.923 ( -0.294 0.000 3.889) 3.900 9.972 ( -1.787 0.000 -1.960) 2.653 10.320 ( -0.216 0.000 0.105) 0.240 10.323 ( 1.389 0.000 -0.033) 1.389 11.553 ( 3.004 0.000 10.443) 10.867 11.757 ( -0.811 0.000 -10.639) 10.670 11.875 ( -14.999 0.000 5.718) 16.052 12.011 ( 13.061 0.000 -9.638) 16.232 12.110 ( 4.407 0.000 9.595) 10.558 12.292 ( -1.664 0.000 -9.845) 9.984 13.221 ( -0.696 0.000 3.720) 3.784 13.312 ( 0.180 0.000 -5.979) 5.982 13.793 ( -5.119 0.000 8.434) 9.866 13.907 ( 3.934 0.000 -4.191) 5.748 14.194 ( -1.938 0.000 2.082) 2.844 14.232 ( 1.297 0.000 -2.089) 2.459 14.317 ( -0.958 0.000 2.255) 2.450 14.360 ( 2.205 0.000 -1.665) 2.763 14.425 ( -1.166 0.000 0.820) 1.425 14.433 ( -1.216 0.000 -0.675) 1.391 14.685 ( -4.829 0.000 7.674) 9.067 14.717 ( 0.462 0.000 11.802) 11.811 14.796 ( 4.271 0.000 -4.582) 6.264 14.929 ( -1.005 0.000 -9.531) 9.584 15.139 ( 0.992 0.000 -0.049) 0.993 15.174 ( 1.642 0.000 -4.400) 4.696 15.265 ( -2.190 0.000 5.535) 5.953 15.382 ( 3.213 0.000 -7.385) 8.054 16.571 ( -0.312 0.000 2.942) 2.959 16.618 ( -0.508 0.000 -1.926) 1.992 16.697 ( 0.304 0.000 1.848) 1.873 16.725 ( -1.025 0.000 -0.982) 1.420 16.964 ( -0.455 0.000 0.835) 0.951 16.994 ( 1.007 0.000 -2.329) 2.537 17.230 ( -0.935 0.000 12.685) 12.719 17.450 ( -0.536 0.000 -10.859) 10.872 ======================= Grid point 51 (26/39) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 1.395 0.000 3.883) 4.125 0.549 ( 4.199 0.000 9.635) 10.510 0.571 ( 0.549 0.000 -2.176) 2.244 0.593 ( 2.523 0.000 -3.292) 4.148 0.673 ( 0.179 0.000 -5.877) 5.880 0.697 ( 2.026 0.000 0.625) 2.120 0.743 ( -2.643 0.000 -4.827) 5.503 0.784 ( -2.158 0.000 -0.876) 2.329 0.804 ( -2.343 0.000 1.187) 2.627 0.843 ( -0.335 0.000 4.276) 4.289 0.872 ( -2.910 0.000 0.941) 3.058 0.880 ( -1.434 0.000 -2.256) 2.673 0.907 ( -0.490 0.000 1.135) 1.236 0.961 ( 1.154 0.000 -2.748) 2.980 0.978 ( -0.066 0.000 -1.679) 1.680 1.012 ( 1.198 0.000 -1.687) 2.069 1.031 ( -1.912 0.000 3.694) 4.160 1.089 ( -2.333 0.000 -1.701) 2.887 1.121 ( 1.975 0.000 0.846) 2.148 1.173 ( 2.143 0.000 1.275) 2.493 1.218 ( -0.802 0.000 3.151) 3.251 1.229 ( 2.643 0.000 1.101) 2.863 1.274 ( -3.436 0.000 -1.968) 3.960 1.284 ( -1.970 0.000 -2.800) 3.424 1.312 ( -1.297 0.000 5.233) 5.391 1.322 ( -0.643 0.000 -2.734) 2.808 1.363 ( 1.062 0.000 0.396) 1.134 1.410 ( -0.267 0.000 -0.645) 0.697 1.424 ( 3.320 0.000 -6.974) 7.724 1.426 ( 3.753 0.000 11.552) 12.146 1.462 ( -0.095 0.000 0.656) 0.662 1.468 ( 1.175 0.000 0.328) 1.220 1.475 ( -2.664 0.000 1.144) 2.899 1.521 ( -0.888 0.000 -9.740) 9.781 1.526 ( -1.150 0.000 -1.810) 2.145 1.570 ( 1.685 0.000 -2.635) 3.128 1.581 ( 0.903 0.000 4.160) 4.257 1.616 ( 2.733 0.000 -3.942) 4.797 1.648 ( 2.623 0.000 1.064) 2.830 1.673 ( 3.023 0.000 2.288) 3.791 1.757 ( -3.599 0.000 2.326) 4.285 1.787 ( -5.499 0.000 3.035) 6.281 1.810 ( 1.167 0.000 -1.337) 1.774 1.816 ( 2.899 0.000 0.206) 2.907 1.837 ( 0.722 0.000 5.409) 5.457 1.842 ( -1.352 0.000 -3.512) 3.763 1.944 ( -0.833 0.000 -1.167) 1.434 1.964 ( 0.180 0.000 -0.976) 0.992 2.045 ( -1.615 0.000 -0.243) 1.633 2.105 ( 3.953 0.000 4.628) 6.086 2.130 ( 0.597 0.000 -3.774) 3.821 2.133 ( 0.626 0.000 2.531) 2.607 2.210 ( -4.230 0.000 8.378) 9.385 2.239 ( 0.050 0.000 3.043) 3.043 2.251 ( -2.059 0.000 -2.004) 2.873 2.277 ( 0.086 0.000 -2.818) 2.819 2.322 ( -0.374 0.000 6.103) 6.114 2.330 ( -1.314 0.000 -0.152) 1.323 2.368 ( 1.318 0.000 3.569) 3.805 2.373 ( -0.860 0.000 1.506) 1.735 2.407 ( -1.291 0.000 -0.172) 1.303 2.429 ( -2.782 0.000 2.429) 3.693 2.475 ( 1.311 0.000 -1.499) 1.991 2.489 ( 1.251 0.000 -3.231) 3.465 2.564 ( -1.198 0.000 -1.783) 2.148 2.589 ( 1.831 0.000 -4.515) 4.873 2.639 ( 1.552 0.000 -0.418) 1.608 2.675 ( 0.798 0.000 0.263) 0.840 2.690 ( 2.789 0.000 -1.560) 3.196 2.694 ( -1.645 0.000 -1.644) 2.326 2.732 ( 1.997 0.000 -2.244) 3.004 2.785 ( 6.271 0.000 -4.898) 7.957 2.859 ( -0.510 0.000 -2.246) 2.303 2.890 ( 0.087 0.000 -1.402) 1.404 2.971 ( -2.854 0.000 -1.560) 3.252 3.002 ( -0.640 0.000 -1.956) 2.058 3.043 ( 1.939 0.000 1.141) 2.250 3.065 ( 0.709 0.000 2.521) 2.618 3.113 ( -1.359 0.000 -2.640) 2.969 3.159 ( -0.895 0.000 0.699) 1.136 3.278 ( -0.560 0.000 -0.203) 0.596 3.333 ( 0.176 0.000 -2.324) 2.330 3.394 ( -2.749 0.000 2.480) 3.703 3.430 ( -0.391 0.000 1.747) 1.790 3.478 ( 1.227 0.000 -3.625) 3.826 3.479 ( 3.216 0.000 1.013) 3.372 3.590 ( -2.525 0.000 0.942) 2.695 3.605 ( -1.753 0.000 -0.248) 1.770 3.664 ( -0.025 0.000 -0.519) 0.520 3.669 ( 0.666 0.000 1.080) 1.269 3.681 ( 0.775 0.000 0.381) 0.864 3.694 ( 0.138 0.000 -0.340) 0.367 3.749 ( -3.995 0.000 3.563) 5.353 3.840 ( -3.205 0.000 -1.753) 3.653 3.847 ( -2.939 0.000 2.984) 4.188 3.858 ( 0.682 0.000 -0.977) 1.192 3.976 ( 0.087 0.000 0.321) 0.332 3.984 ( -0.745 0.000 -3.539) 3.617 4.026 ( -0.527 0.000 2.638) 2.691 4.049 ( -2.101 0.000 -3.078) 3.726 4.114 ( 2.928 0.000 -2.125) 3.618 4.132 ( 2.436 0.000 0.567) 2.501 4.228 ( -0.001 0.000 4.358) 4.358 4.251 ( 0.058 0.000 1.852) 1.853 4.283 ( 0.386 0.000 3.908) 3.927 4.376 ( 2.472 0.000 -0.769) 2.589 4.433 ( -1.516 0.000 -1.502) 2.133 4.460 ( 0.231 0.000 -1.117) 1.141 4.524 ( -1.090 0.000 -6.750) 6.837 4.645 ( 2.570 0.000 3.743) 4.540 4.713 ( 3.214 0.000 5.055) 5.991 4.741 ( 4.483 0.000 -2.745) 5.257 4.822 ( -5.639 0.000 -3.449) 6.610 4.959 ( -2.571 0.000 3.545) 4.379 4.960 ( 3.118 0.000 -1.603) 3.505 5.085 ( -0.368 0.000 -2.556) 2.582 6.324 ( -0.096 0.000 -2.231) 2.233 6.339 ( 0.010 0.000 3.058) 3.058 6.367 ( 0.479 0.000 -1.945) 2.003 6.395 ( 0.749 0.000 1.571) 1.740 8.200 ( -0.116 0.000 0.173) 0.208 8.230 ( 1.042 0.000 -0.170) 1.056 8.313 ( 0.796 0.000 2.411) 2.539 8.335 ( 1.556 0.000 -2.187) 2.684 8.460 ( -0.811 0.000 0.148) 0.824 8.534 ( 2.305 0.000 -3.425) 4.128 8.877 ( -1.748 0.000 6.888) 7.106 8.922 ( 0.352 0.000 0.792) 0.867 9.266 ( -0.926 0.000 -4.937) 5.023 9.287 ( -1.225 0.000 -4.464) 4.629 9.505 ( 3.286 0.000 0.969) 3.426 9.520 ( 2.872 0.000 2.090) 3.552 9.931 ( -1.939 0.000 4.461) 4.864 9.934 ( -1.185 0.000 -0.077) 1.188 10.336 ( 2.016 0.000 -1.358) 2.431 10.350 ( 1.579 0.000 -0.930) 1.833 11.563 ( -12.967 0.000 7.680) 15.070 11.627 ( -3.460 0.000 -12.653) 13.117 11.712 ( -1.985 0.000 9.470) 9.676 12.146 ( 3.744 0.000 -8.953) 9.705 12.220 ( 4.321 0.000 -8.625) 9.646 12.237 ( 2.917 0.000 6.621) 7.235 13.258 ( 0.964 0.000 5.090) 5.181 13.306 ( 2.842 0.000 -4.344) 5.191 13.793 ( -0.263 0.000 7.909) 7.913 13.967 ( 4.986 0.000 -4.937) 7.017 14.150 ( -4.157 0.000 2.453) 4.827 14.196 ( -6.653 0.000 0.495) 6.672 14.258 ( -2.090 0.000 1.336) 2.480 14.311 ( -2.288 0.000 -3.392) 4.092 14.468 ( 2.930 0.000 1.420) 3.255 14.492 ( 3.766 0.000 1.879) 4.208 14.645 ( -4.246 0.000 6.437) 7.711 14.789 ( -1.020 0.000 11.031) 11.078 14.820 ( -0.082 0.000 -7.873) 7.873 14.867 ( 3.477 0.000 -7.421) 8.195 15.168 ( 1.697 0.000 0.780) 1.868 15.186 ( 2.383 0.000 -3.711) 4.410 15.272 ( -0.744 0.000 3.556) 3.633 15.390 ( 2.792 0.000 -7.870) 8.351 16.581 ( -1.153 0.000 -1.792) 2.131 16.583 ( -0.601 0.000 2.696) 2.762 16.728 ( 1.650 0.000 0.384) 1.694 16.749 ( 2.962 0.000 1.828) 3.481 16.956 ( -0.925 0.000 0.925) 1.308 16.998 ( 1.134 0.000 -2.073) 2.363 17.235 ( -6.930 0.000 10.799) 12.831 17.307 ( -6.314 0.000 -7.472) 9.783 ======================= Grid point 52 (27/39) ======================= q-point: ( 0.40 0.00 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( -2.423 0.000 -3.266) 4.067 0.563 ( -1.127 0.000 -2.740) 2.963 0.608 ( -0.404 0.000 0.430) 0.590 0.619 ( -1.671 0.000 -3.505) 3.883 0.668 ( 0.848 0.000 4.035) 4.124 0.705 ( 3.079 0.000 -3.079) 4.354 0.722 ( 0.110 0.000 -0.902) 0.908 0.743 ( 0.114 0.000 0.903) 0.911 0.817 ( 2.074 0.000 3.243) 3.849 0.822 ( -2.575 0.000 1.847) 3.169 0.858 ( 0.537 0.000 2.652) 2.706 0.863 ( 2.239 0.000 -1.278) 2.578 0.909 ( 0.168 0.000 -0.033) 0.172 0.967 ( -0.786 0.000 0.057) 0.788 0.982 ( 3.023 0.000 -3.263) 4.448 1.020 ( 0.080 0.000 0.203) 0.219 1.053 ( -1.880 0.000 1.810) 2.609 1.071 ( 2.540 0.000 4.727) 5.366 1.140 ( -0.561 0.000 -2.118) 2.191 1.168 ( -2.031 0.000 -0.610) 2.120 1.169 ( -4.653 0.000 -0.512) 4.681 1.227 ( -0.891 0.000 -2.178) 2.354 1.231 ( -0.501 0.000 2.168) 2.225 1.261 ( -1.898 0.000 -2.319) 2.997 1.288 ( -2.698 0.000 2.254) 3.515 1.306 ( 2.575 0.000 -3.314) 4.197 1.382 ( -2.680 0.000 -0.107) 2.682 1.409 ( -0.227 0.000 -3.232) 3.240 1.419 ( 0.747 0.000 -0.190) 0.771 1.420 ( 1.732 0.000 -3.310) 3.735 1.487 ( 1.921 0.000 -1.648) 2.531 1.490 ( -0.483 0.000 3.544) 3.577 1.498 ( 1.957 0.000 -0.941) 2.172 1.504 ( 0.189 0.000 -1.927) 1.936 1.529 ( -0.656 0.000 3.308) 3.372 1.555 ( -0.215 0.000 -2.106) 2.117 1.642 ( -0.432 0.000 3.629) 3.655 1.663 ( 2.704 0.000 -2.592) 3.746 1.692 ( 2.403 0.000 1.558) 2.864 1.717 ( -1.534 0.000 1.714) 2.301 1.731 ( -1.249 0.000 5.447) 5.588 1.748 ( 3.497 0.000 0.494) 3.531 1.794 ( -1.844 0.000 -1.413) 2.322 1.799 ( 0.280 0.000 -3.936) 3.946 1.864 ( 1.825 0.000 0.161) 1.832 1.872 ( -0.838 0.000 4.187) 4.270 1.945 ( 0.872 0.000 1.647) 1.863 1.974 ( 1.126 0.000 -0.285) 1.161 2.006 ( -1.708 0.000 1.203) 2.089 2.117 ( -2.316 0.000 -1.388) 2.700 2.135 ( -0.203 0.000 1.278) 1.294 2.176 ( -3.072 0.000 4.866) 5.755 2.177 ( -2.034 0.000 2.378) 3.129 2.249 ( 1.796 0.000 2.491) 3.071 2.255 ( 0.083 0.000 1.400) 1.402 2.272 ( -0.967 0.000 -3.344) 3.481 2.291 ( 2.377 0.000 -1.340) 2.729 2.339 ( -2.393 0.000 5.584) 6.075 2.359 ( -0.069 0.000 1.076) 1.079 2.387 ( -1.497 0.000 2.336) 2.774 2.417 ( -0.061 0.000 3.282) 3.282 2.435 ( 2.468 0.000 2.714) 3.668 2.483 ( 0.650 0.000 -1.779) 1.894 2.495 ( 1.978 0.000 -2.742) 3.381 2.526 ( -0.929 0.000 -3.547) 3.666 2.622 ( -1.297 0.000 -7.272) 7.387 2.635 ( 1.021 0.000 0.061) 1.023 2.652 ( -2.492 0.000 0.191) 2.499 2.682 ( 4.255 0.000 -0.325) 4.268 2.695 ( 0.528 0.000 -2.524) 2.579 2.796 ( -0.628 0.000 -5.149) 5.187 2.799 ( 1.557 0.000 1.494) 2.158 2.885 ( 3.883 0.000 -2.839) 4.810 2.891 ( 0.178 0.000 -3.199) 3.204 2.909 ( -1.314 0.000 1.163) 1.755 2.966 ( -1.616 0.000 -2.331) 2.836 3.071 ( -0.781 0.000 0.602) 0.986 3.072 ( -0.326 0.000 -0.080) 0.336 3.109 ( 4.196 0.000 -3.230) 5.295 3.141 ( -1.483 0.000 0.427) 1.544 3.244 ( -2.390 0.000 1.148) 2.651 3.297 ( -1.503 0.000 -2.088) 2.573 3.401 ( 0.750 0.000 3.240) 3.326 3.416 ( 0.309 0.000 0.487) 0.577 3.487 ( -0.464 0.000 -1.579) 1.646 3.549 ( 0.838 0.000 -0.647) 1.058 3.557 ( -3.287 0.000 1.251) 3.517 3.560 ( 1.433 0.000 -2.115) 2.555 3.647 ( -1.754 0.000 -0.483) 1.819 3.668 ( -1.749 0.000 4.143) 4.497 3.686 ( 0.074 0.000 -0.365) 0.373 3.708 ( -3.219 0.000 5.472) 6.349 3.728 ( 4.502 0.000 -0.868) 4.585 3.800 ( -2.362 0.000 0.709) 2.466 3.802 ( -0.691 0.000 -0.951) 1.176 3.841 ( -0.181 0.000 -3.410) 3.415 3.937 ( -0.942 0.000 -2.879) 3.030 3.974 ( -0.027 0.000 -1.555) 1.555 4.023 ( 0.435 0.000 -0.139) 0.457 4.041 ( -0.023 0.000 2.283) 2.284 4.160 ( 3.074 0.000 -2.399) 3.900 4.171 ( 0.867 0.000 -0.595) 1.052 4.260 ( -0.643 0.000 2.769) 2.843 4.260 ( 0.374 0.000 3.614) 3.634 4.319 ( -0.672 0.000 4.648) 4.696 4.394 ( -0.981 0.000 1.823) 2.070 4.411 ( 2.080 0.000 -2.090) 2.949 4.451 ( -0.844 0.000 0.087) 0.848 4.508 ( 2.789 0.000 -6.043) 6.656 4.613 ( -6.212 0.000 -5.191) 8.095 4.731 ( -0.819 0.000 2.608) 2.734 4.801 ( 3.347 0.000 -3.873) 5.119 4.824 ( 3.228 0.000 7.691) 8.341 4.980 ( 1.212 0.000 2.962) 3.200 4.988 ( -0.443 0.000 -0.007) 0.443 5.046 ( 0.122 0.000 -4.735) 4.736 6.312 ( 0.365 0.000 -1.839) 1.875 6.313 ( -2.072 0.000 0.134) 2.076 6.408 ( 2.362 0.000 0.665) 2.454 6.416 ( 0.159 0.000 1.615) 1.622 8.209 ( 0.605 0.000 0.934) 1.112 8.241 ( 0.306 0.000 -0.710) 0.773 8.335 ( -0.695 0.000 2.222) 2.328 8.352 ( 1.748 0.000 -2.071) 2.710 8.462 ( 0.609 0.000 1.293) 1.429 8.546 ( 1.585 0.000 -4.405) 4.681 8.883 ( -2.596 0.000 7.123) 7.582 8.938 ( 0.712 0.000 0.655) 0.968 9.217 ( -0.506 0.000 -4.681) 4.708 9.225 ( -1.562 0.000 -4.076) 4.365 9.580 ( 3.102 0.000 0.437) 3.133 9.588 ( 2.606 0.000 0.933) 2.768 9.908 ( -3.391 0.000 4.666) 5.767 9.934 ( 1.269 0.000 -0.136) 1.276 10.360 ( -0.175 0.000 -0.541) 0.569 10.367 ( 2.269 0.000 -2.264) 3.205 11.369 ( -9.951 0.000 7.223) 12.296 11.506 ( -0.226 0.000 -11.403) 11.406 11.776 ( 0.324 0.000 10.495) 10.500 12.076 ( -0.112 0.000 -13.094) 13.095 12.287 ( -1.439 0.000 4.151) 4.393 12.307 ( 5.875 0.000 -3.778) 6.985 13.303 ( -0.103 0.000 5.108) 5.109 13.351 ( 3.848 0.000 -2.834) 4.778 13.872 ( 2.646 0.000 5.821) 6.394 13.997 ( 0.198 0.000 -3.872) 3.877 14.058 ( -7.265 0.000 4.075) 8.330 14.094 ( -1.164 0.000 -0.538) 1.283 14.248 ( -0.220 0.000 0.022) 0.221 14.268 ( -0.253 0.000 -2.353) 2.367 14.524 ( 1.074 0.000 4.245) 4.378 14.566 ( 2.655 0.000 1.993) 3.320 14.608 ( -3.708 0.000 4.592) 5.902 14.740 ( -0.939 0.000 -9.450) 9.497 14.814 ( -3.306 0.000 9.050) 9.635 14.925 ( 6.070 0.000 -6.632) 8.990 15.206 ( 1.098 0.000 -0.926) 1.436 15.213 ( 1.795 0.000 3.031) 3.522 15.265 ( -1.837 0.000 1.027) 2.105 15.381 ( 1.964 0.000 -8.212) 8.444 16.562 ( -0.040 0.000 -0.626) 0.627 16.582 ( -0.262 0.000 -0.098) 0.279 16.776 ( 1.841 0.000 2.015) 2.729 16.802 ( 1.345 0.000 0.077) 1.347 16.955 ( -0.359 0.000 3.746) 3.763 17.032 ( 4.102 0.000 0.094) 4.104 17.132 ( -8.421 0.000 5.182) 9.888 17.156 ( -4.999 0.000 -5.856) 7.700 ======================= Grid point 53 (28/39) ======================= q-point: (-0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( -6.224 0.000 5.867) 8.553 0.490 ( -5.717 0.000 3.002) 6.457 0.590 ( 1.097 0.000 -0.106) 1.102 0.647 ( 3.631 0.000 -2.668) 4.506 0.703 ( 0.864 0.000 -1.711) 1.917 0.706 ( 1.880 0.000 -0.469) 1.937 0.717 ( -1.818 0.000 -0.925) 2.040 0.772 ( 2.759 0.000 -1.610) 3.195 0.795 ( -1.461 0.000 2.597) 2.980 0.854 ( 2.121 0.000 -1.205) 2.440 0.900 ( 0.055 0.000 -3.018) 3.018 0.925 ( 0.523 0.000 -1.759) 1.835 0.938 ( 1.617 0.000 -3.876) 4.200 0.953 ( 4.675 0.000 1.374) 4.873 0.991 ( -2.658 0.000 -2.195) 3.447 1.022 ( -2.103 0.000 1.511) 2.589 1.043 ( 2.755 0.000 2.567) 3.765 1.075 ( -1.422 0.000 -0.911) 1.689 1.122 ( -0.763 0.000 3.421) 3.505 1.147 ( -7.699 0.000 5.102) 9.236 1.170 ( 0.378 0.000 1.460) 1.508 1.182 ( 3.585 0.000 2.168) 4.190 1.201 ( -0.492 0.000 -0.874) 1.003 1.233 ( -0.173 0.000 1.210) 1.223 1.257 ( -1.976 0.000 1.650) 2.574 1.310 ( -0.091 0.000 -3.598) 3.599 1.342 ( 1.124 0.000 -3.369) 3.552 1.398 ( -0.944 0.000 1.367) 1.662 1.432 ( 1.229 0.000 -2.110) 2.442 1.451 ( 0.773 0.000 0.255) 0.814 1.454 ( -2.343 0.000 0.529) 2.402 1.476 ( -3.382 0.000 1.097) 3.555 1.499 ( -0.831 0.000 3.196) 3.302 1.516 ( 0.834 0.000 -0.907) 1.232 1.529 ( 0.365 0.000 -0.285) 0.463 1.571 ( 1.231 0.000 -1.454) 1.905 1.627 ( -2.631 0.000 -0.374) 2.657 1.665 ( -0.223 0.000 -1.387) 1.405 1.720 ( 0.340 0.000 2.834) 2.855 1.740 ( 3.634 0.000 -0.835) 3.729 1.752 ( -0.458 0.000 -1.138) 1.227 1.768 ( 0.230 0.000 0.920) 0.948 1.771 ( 0.129 0.000 -1.287) 1.294 1.824 ( 2.688 0.000 -3.281) 4.241 1.858 ( -2.067 0.000 1.325) 2.455 1.897 ( 1.410 0.000 0.572) 1.522 1.951 ( -1.098 0.000 1.505) 1.863 1.983 ( -0.577 0.000 -1.046) 1.195 2.041 ( 0.641 0.000 7.608) 7.635 2.046 ( -2.041 0.000 -2.669) 3.360 2.109 ( -5.389 0.000 2.046) 5.764 2.132 ( -1.653 0.000 7.034) 7.225 2.180 ( 0.446 0.000 2.308) 2.351 2.243 ( 0.030 0.000 1.463) 1.463 2.257 ( -0.915 0.000 -0.647) 1.121 2.287 ( 1.315 0.000 -1.659) 2.117 2.318 ( -2.535 0.000 2.568) 3.608 2.358 ( -2.244 0.000 1.250) 2.569 2.369 ( 2.367 0.000 1.781) 2.962 2.382 ( 2.121 0.000 1.445) 2.566 2.439 ( 0.368 0.000 3.209) 3.230 2.461 ( -0.257 0.000 -1.171) 1.199 2.485 ( -0.854 0.000 -3.193) 3.306 2.521 ( 2.674 0.000 -5.301) 5.937 2.535 ( 4.628 0.000 1.099) 4.757 2.540 ( -0.846 0.000 -6.701) 6.754 2.630 ( -3.032 0.000 5.795) 6.540 2.638 ( -0.278 0.000 -1.462) 1.488 2.653 ( -2.669 0.000 -1.627) 3.125 2.750 ( -0.153 0.000 -4.480) 4.482 2.773 ( 2.478 0.000 2.497) 3.518 2.775 ( -0.737 0.000 -3.205) 3.289 2.851 ( -3.127 0.000 1.273) 3.376 2.890 ( -2.719 0.000 -2.530) 3.714 2.934 ( 1.227 0.000 -1.885) 2.249 2.945 ( 2.451 0.000 0.078) 2.452 3.076 ( 1.540 0.000 -1.104) 1.895 3.102 ( 3.917 0.000 -1.733) 4.284 3.104 ( -1.487 0.000 -1.315) 1.985 3.170 ( 4.138 0.000 -3.667) 5.529 3.242 ( 1.095 0.000 2.865) 3.067 3.268 ( -0.539 0.000 -0.760) 0.932 3.432 ( 0.563 0.000 1.250) 1.371 3.445 ( -0.854 0.000 -2.130) 2.295 3.467 ( 1.916 0.000 4.613) 4.995 3.491 ( -3.476 0.000 -2.922) 4.541 3.516 ( -2.320 0.000 1.553) 2.792 3.576 ( 1.329 0.000 -0.490) 1.417 3.658 ( -2.069 0.000 5.350) 5.736 3.678 ( -0.443 0.000 -1.969) 2.018 3.687 ( 1.151 0.000 0.783) 1.392 3.701 ( -0.276 0.000 7.105) 7.110 3.740 ( -0.685 0.000 -2.458) 2.551 3.786 ( 0.235 0.000 1.405) 1.424 3.794 ( 0.883 0.000 -2.123) 2.299 3.863 ( 4.232 0.000 -5.142) 6.660 3.928 ( 0.455 0.000 1.808) 1.864 3.957 ( -0.058 0.000 -2.604) 2.604 4.042 ( -0.333 0.000 -0.869) 0.931 4.050 ( 1.502 0.000 0.674) 1.646 4.137 ( -3.070 0.000 -1.551) 3.439 4.183 ( 0.500 0.000 -2.131) 2.189 4.251 ( -1.245 0.000 1.753) 2.150 4.285 ( -0.188 0.000 1.957) 1.966 4.317 ( -2.485 0.000 5.850) 6.356 4.410 ( -0.511 0.000 0.028) 0.511 4.419 ( -2.459 0.000 1.023) 2.663 4.475 ( 4.539 0.000 1.218) 4.700 4.499 ( -0.998 0.000 -6.208) 6.288 4.531 ( 4.753 0.000 -2.127) 5.208 4.723 ( -2.901 0.000 4.247) 5.143 4.797 ( -0.993 0.000 -3.940) 4.064 4.932 ( 2.973 0.000 6.768) 7.392 4.954 ( -0.984 0.000 -4.228) 4.341 5.006 ( 0.359 0.000 -0.302) 0.470 5.028 ( 0.042 0.000 -4.507) 4.507 6.282 ( -1.578 0.000 1.355) 2.080 6.314 ( 0.494 0.000 -0.109) 0.506 6.417 ( -0.547 0.000 -0.182) 0.577 6.441 ( 0.973 0.000 -1.018) 1.408 8.225 ( 0.206 0.000 0.966) 0.988 8.230 ( -0.725 0.000 -1.256) 1.450 8.322 ( -1.445 0.000 1.392) 2.006 8.372 ( 1.524 0.000 -1.984) 2.502 8.485 ( 0.288 0.000 1.914) 1.935 8.530 ( 0.223 0.000 -5.766) 5.770 8.874 ( -3.071 0.000 7.020) 7.662 8.950 ( 0.019 0.000 0.521) 0.522 9.195 ( 0.768 0.000 -2.058) 2.196 9.201 ( 1.388 0.000 -2.177) 2.582 9.601 ( -0.930 0.000 -0.484) 1.048 9.605 ( -0.651 0.000 -2.329) 2.418 9.885 ( -1.937 0.000 4.894) 5.263 9.974 ( 3.216 0.000 -1.830) 3.700 10.338 ( -1.910 0.000 0.477) 1.969 10.378 ( 0.320 0.000 -2.563) 2.583 11.319 ( -1.063 0.000 8.669) 8.734 11.503 ( 7.014 0.000 -7.113) 9.990 11.858 ( 1.276 0.000 10.823) 10.898 11.996 ( 0.850 0.000 -13.676) 13.702 12.237 ( -6.494 0.000 3.468) 7.361 12.367 ( 3.123 0.000 -4.059) 5.121 13.305 ( -2.680 0.000 2.665) 3.780 13.384 ( 1.543 0.000 -3.956) 4.247 13.877 ( -5.766 0.000 9.256) 10.905 13.938 ( -3.002 0.000 -2.051) 3.635 14.080 ( 6.065 0.000 1.479) 6.243 14.118 ( 4.010 0.000 -2.147) 4.549 14.246 ( 0.229 0.000 -0.206) 0.308 14.265 ( 1.068 0.000 -1.732) 2.035 14.559 ( -3.997 0.000 2.588) 4.762 14.570 ( -0.235 0.000 7.969) 7.973 14.591 ( -1.760 0.000 -0.351) 1.795 14.696 ( 2.935 0.000 -6.721) 7.334 14.787 ( -5.100 0.000 7.457) 9.034 14.984 ( 5.015 0.000 -8.367) 9.755 15.206 ( -1.104 0.000 0.552) 1.235 15.215 ( -3.152 0.000 -1.011) 3.310 15.263 ( 0.214 0.000 4.942) 4.947 15.367 ( 2.392 0.000 -8.007) 8.356 16.571 ( 1.022 0.000 0.382) 1.091 16.573 ( -0.174 0.000 -1.250) 1.262 16.792 ( -1.829 0.000 -0.979) 2.075 16.798 ( -0.752 0.000 1.076) 1.313 16.985 ( -2.316 0.000 6.582) 6.978 17.048 ( -2.560 0.000 -5.189) 5.786 17.049 ( -0.542 0.000 3.394) 3.437 17.172 ( 10.112 0.000 1.774) 10.267 ======================= Grid point 54 (29/39) ======================= q-point: (-0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( -2.979 0.000 11.738) 12.110 0.418 ( -5.181 0.000 8.487) 9.943 0.644 ( 0.834 0.000 1.212) 1.471 0.663 ( 0.673 0.000 -3.595) 3.657 0.682 ( 1.284 0.000 -1.261) 1.800 0.717 ( -0.922 0.000 -5.699) 5.773 0.729 ( 0.639 0.000 -1.606) 1.728 0.771 ( 1.866 0.000 -0.412) 1.911 0.813 ( 1.064 0.000 4.128) 4.263 0.874 ( -0.462 0.000 0.878) 0.992 0.874 ( 0.981 0.000 -6.672) 6.744 0.927 ( -1.802 0.000 -0.387) 1.843 0.932 ( 2.013 0.000 -2.328) 3.078 0.946 ( 1.503 0.000 -3.706) 3.999 0.978 ( -3.422 0.000 4.736) 5.843 1.008 ( 1.664 0.000 -2.307) 2.844 1.059 ( -0.342 0.000 0.236) 0.416 1.066 ( 0.018 0.000 2.578) 2.578 1.081 ( -3.611 0.000 6.422) 7.367 1.150 ( -1.820 0.000 3.900) 4.304 1.197 ( -1.027 0.000 4.533) 4.648 1.212 ( 1.213 0.000 -0.054) 1.214 1.231 ( -0.975 0.000 1.106) 1.474 1.245 ( 3.729 0.000 2.128) 4.293 1.280 ( -0.080 0.000 -3.973) 3.973 1.311 ( 5.907 0.000 -0.779) 5.958 1.358 ( 1.985 0.000 -1.334) 2.391 1.371 ( -1.526 0.000 0.091) 1.529 1.425 ( -2.539 0.000 2.167) 3.338 1.431 ( -0.386 0.000 1.438) 1.489 1.461 ( 2.231 0.000 1.534) 2.708 1.466 ( 0.101 0.000 -0.444) 0.455 1.488 ( -0.860 0.000 -0.075) 0.864 1.529 ( 0.156 0.000 -0.432) 0.459 1.539 ( -0.747 0.000 0.172) 0.767 1.541 ( -4.177 0.000 1.894) 4.586 1.559 ( 0.208 0.000 -3.340) 3.346 1.654 ( -1.210 0.000 -0.297) 1.246 1.718 ( -2.653 0.000 -2.279) 3.498 1.737 ( -0.449 0.000 4.680) 4.702 1.741 ( -1.857 0.000 -4.375) 4.753 1.786 ( 0.852 0.000 -2.830) 2.955 1.808 ( 3.023 0.000 -0.923) 3.161 1.827 ( 0.744 0.000 -0.803) 1.095 1.829 ( -1.109 0.000 0.367) 1.168 1.915 ( -0.926 0.000 -0.216) 0.951 1.944 ( 0.112 0.000 0.402) 0.417 1.948 ( 1.378 0.000 -3.662) 3.912 2.022 ( -2.944 0.000 1.863) 3.484 2.059 ( 0.338 0.000 2.700) 2.721 2.082 ( -2.934 0.000 11.218) 11.595 2.159 ( 0.950 0.000 0.531) 1.088 2.191 ( -2.482 0.000 -1.678) 2.996 2.213 ( -0.169 0.000 4.417) 4.420 2.274 ( 1.689 0.000 1.935) 2.568 2.298 ( 1.147 0.000 -1.765) 2.105 2.311 ( -0.274 0.000 2.388) 2.403 2.350 ( -0.594 0.000 4.202) 4.244 2.379 ( -1.280 0.000 1.068) 1.667 2.411 ( -0.731 0.000 -0.323) 0.799 2.421 ( -3.171 0.000 -2.649) 4.132 2.455 ( -0.743 0.000 0.337) 0.816 2.471 ( 0.538 0.000 -0.400) 0.671 2.503 ( 0.665 0.000 -5.820) 5.858 2.541 ( -1.766 0.000 0.978) 2.018 2.557 ( 5.580 0.000 -3.548) 6.612 2.623 ( 1.323 0.000 0.459) 1.401 2.628 ( 0.125 0.000 0.592) 0.605 2.674 ( 1.074 0.000 3.649) 3.804 2.716 ( -1.755 0.000 -4.128) 4.485 2.746 ( -1.547 0.000 -1.293) 2.016 2.770 ( -3.070 0.000 -2.061) 3.698 2.823 ( 0.770 0.000 0.922) 1.201 2.839 ( 0.410 0.000 2.160) 2.198 2.976 ( 3.203 0.000 -1.282) 3.450 2.985 ( 1.770 0.000 -0.493) 1.838 3.054 ( -1.415 0.000 -1.158) 1.828 3.129 ( 3.170 0.000 -1.783) 3.637 3.135 ( 0.271 0.000 -4.088) 4.097 3.197 ( 1.251 0.000 -4.611) 4.778 3.268 ( 0.276 0.000 0.811) 0.856 3.285 ( 0.139 0.000 1.905) 1.910 3.421 ( -0.347 0.000 0.091) 0.359 3.425 ( -1.729 0.000 1.756) 2.465 3.454 ( 1.347 0.000 -0.499) 1.436 3.484 ( -0.638 0.000 -0.232) 0.679 3.560 ( 3.836 0.000 3.775) 5.382 3.578 ( -1.250 0.000 1.945) 2.312 3.654 ( -0.227 0.000 -1.603) 1.619 3.668 ( 0.467 0.000 1.209) 1.297 3.698 ( 0.232 0.000 -0.010) 0.232 3.714 ( -1.952 0.000 -0.343) 1.982 3.749 ( -0.252 0.000 6.640) 6.645 3.809 ( 1.881 0.000 -1.114) 2.186 3.815 ( 0.958 0.000 2.465) 2.645 3.902 ( 3.892 0.000 -4.282) 5.786 3.950 ( 0.515 0.000 -0.226) 0.563 3.963 ( 1.044 0.000 2.165) 2.404 4.021 ( -0.747 0.000 -0.627) 0.976 4.071 ( 1.105 0.000 -1.055) 1.527 4.080 ( -1.950 0.000 0.401) 1.991 4.152 ( -1.636 0.000 -1.614) 2.298 4.243 ( -0.827 0.000 1.782) 1.965 4.268 ( -3.539 0.000 2.884) 4.565 4.322 ( -1.143 0.000 3.943) 4.106 4.380 ( -1.152 0.000 -3.800) 3.971 4.413 ( 1.506 0.000 -0.539) 1.600 4.475 ( 1.463 0.000 -1.697) 2.241 4.484 ( 0.447 0.000 -4.584) 4.606 4.683 ( -3.523 0.000 3.263) 4.802 4.696 ( 4.316 0.000 0.493) 4.344 4.757 ( 2.642 0.000 0.652) 2.721 4.859 ( -4.754 0.000 -8.905) 10.094 4.970 ( -2.045 0.000 -0.250) 2.061 5.009 ( 1.386 0.000 -2.018) 2.448 5.022 ( 1.050 0.000 2.747) 2.941 6.275 ( -0.474 0.000 2.621) 2.664 6.327 ( 0.233 0.000 1.716) 1.732 6.397 ( -0.515 0.000 -2.423) 2.477 6.430 ( -0.913 0.000 -1.896) 2.105 8.208 ( -0.499 0.000 -0.816) 0.957 8.226 ( -0.555 0.000 0.355) 0.659 8.306 ( -1.075 0.000 1.034) 1.492 8.365 ( -0.885 0.000 -2.992) 3.120 8.490 ( -0.749 0.000 1.226) 1.437 8.499 ( 0.867 0.000 -4.381) 4.466 8.864 ( -2.651 0.000 6.701) 7.206 8.942 ( -1.227 0.000 0.450) 1.307 9.225 ( 3.111 0.000 -0.558) 3.161 9.238 ( 2.865 0.000 0.208) 2.872 9.546 ( -2.683 0.000 -3.864) 4.704 9.553 ( -3.100 0.000 -1.028) 3.266 9.899 ( -0.049 0.000 4.071) 4.071 10.002 ( 1.021 0.000 -3.311) 3.465 10.312 ( -0.919 0.000 1.132) 1.458 10.347 ( -1.956 0.000 -0.952) 2.175 11.415 ( 3.913 0.000 9.773) 10.527 11.674 ( 13.186 0.000 -3.731) 13.703 11.935 ( 2.823 0.000 -14.349) 14.624 11.968 ( 3.154 0.000 10.420) 10.887 12.095 ( -11.434 0.000 4.801) 12.401 12.364 ( 0.265 0.000 -6.994) 6.999 13.249 ( -3.849 0.000 1.791) 4.245 13.359 ( -0.512 0.000 -5.696) 5.719 13.841 ( -5.165 0.000 9.119) 10.480 13.891 ( 0.248 0.000 -3.329) 3.338 14.185 ( 2.231 0.000 1.127) 2.500 14.194 ( 4.908 0.000 -2.139) 5.354 14.267 ( 2.260 0.000 1.192) 2.555 14.291 ( 3.441 0.000 -1.407) 3.718 14.487 ( -4.981 0.000 2.282) 5.479 14.515 ( -4.159 0.000 -2.771) 4.997 14.632 ( 0.250 0.000 11.041) 11.044 14.733 ( -5.362 0.000 7.051) 8.858 14.741 ( 4.585 0.000 -4.216) 6.229 14.989 ( 1.516 0.000 -9.367) 9.489 15.151 ( -2.699 0.000 0.333) 2.719 15.183 ( -0.389 0.000 -1.996) 2.034 15.277 ( -2.017 0.000 4.782) 5.190 15.369 ( 2.973 0.000 -7.021) 7.624 16.565 ( -0.244 0.000 0.300) 0.387 16.601 ( 1.769 0.000 0.306) 1.795 16.734 ( -3.421 0.000 -0.420) 3.446 16.766 ( -2.586 0.000 0.066) 2.587 16.966 ( -0.974 0.000 1.740) 1.994 16.998 ( 0.062 0.000 -3.372) 3.372 17.134 ( 2.423 0.000 10.190) 10.474 17.391 ( 11.905 0.000 -4.861) 12.860 ======================= Grid point 55 (30/39) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( 2.733 6.281 9.397) 11.628 0.553 ( -0.847 6.071 7.108) 9.386 0.625 ( -0.828 1.776 -1.222) 2.309 0.665 ( -2.128 3.944 -7.332) 8.593 0.706 ( -0.133 2.143 0.217) 2.159 0.753 ( 2.231 3.854 -3.477) 5.650 0.773 ( 1.223 1.383 1.040) 2.119 0.787 ( -1.268 -0.235 -0.460) 1.369 0.836 ( 0.322 0.359 0.864) 0.990 0.860 ( 0.546 -0.960 1.423) 1.801 0.879 ( -0.392 1.011 -2.721) 2.929 0.906 ( -1.359 -1.075 0.897) 1.951 0.920 ( -1.211 0.234 -2.914) 3.164 0.959 ( 0.977 -1.035 -1.883) 2.360 0.992 ( 0.081 0.643 0.378) 0.750 1.019 ( 1.430 1.224 -2.761) 3.342 1.035 ( 0.049 -2.658 0.840) 2.788 1.057 ( -2.281 -1.752 -0.771) 2.977 1.111 ( 2.121 0.482 1.870) 2.868 1.147 ( -1.075 -1.601 1.738) 2.596 1.172 ( -0.668 0.030 -0.972) 1.180 1.178 ( -1.883 -1.286 5.523) 5.976 1.213 ( 1.466 -1.600 2.661) 3.434 1.266 ( 1.370 -0.887 3.327) 3.706 1.301 ( 0.857 -1.650 -1.445) 2.355 1.327 ( 0.419 -1.148 1.314) 1.794 1.364 ( 0.788 1.125 -0.272) 1.401 1.401 ( -1.974 -0.294 0.542) 2.068 1.407 ( 0.945 0.276 2.429) 2.621 1.434 ( 0.850 -0.610 -2.191) 2.428 1.458 ( -1.640 2.083 0.489) 2.696 1.481 ( 0.401 0.094 2.840) 2.870 1.498 ( 0.043 -0.317 0.868) 0.925 1.519 ( 2.543 -0.227 -0.182) 2.559 1.541 ( 1.227 -1.064 -2.197) 2.732 1.562 ( 0.012 2.398 2.020) 3.135 1.591 ( -0.635 -1.460 -1.130) 1.952 1.608 ( 0.621 1.753 -1.057) 2.139 1.638 ( -1.515 0.759 -2.649) 3.144 1.683 ( -1.339 1.182 -6.114) 6.369 1.747 ( -0.304 -1.915 1.621) 2.527 1.775 ( 0.367 -0.863 1.586) 1.843 1.783 ( 0.374 -0.937 -1.286) 1.635 1.813 ( -1.125 0.149 -0.060) 1.136 1.862 ( -0.448 1.093 1.745) 2.107 1.932 ( -1.521 4.057 -0.342) 4.346 1.963 ( -0.475 0.260 -0.616) 0.820 1.988 ( 0.266 1.078 -1.583) 1.933 2.035 ( 1.844 2.093 1.688) 3.260 2.060 ( -1.404 -0.292 1.866) 2.353 2.099 ( 0.079 -0.187 3.441) 3.447 2.147 ( 0.426 -0.841 -2.735) 2.893 2.183 ( -0.856 0.025 5.223) 5.293 2.263 ( -0.936 -2.243 0.235) 2.442 2.269 ( -0.875 0.190 4.479) 4.568 2.301 ( 0.655 -1.842 2.207) 2.948 2.308 ( 0.376 -1.034 2.730) 2.944 2.338 ( -0.194 0.620 -0.329) 0.729 2.353 ( -1.267 -0.312 -0.871) 1.569 2.382 ( -3.144 2.496 -2.151) 4.554 2.429 ( -0.913 1.171 2.074) 2.550 2.458 ( -2.322 1.898 4.732) 5.602 2.499 ( 0.114 2.321 0.257) 2.338 2.530 ( 1.632 2.529 -3.200) 4.392 2.564 ( 3.204 0.367 -0.230) 3.233 2.627 ( 0.344 -0.523 0.414) 0.750 2.647 ( 2.904 0.876 -6.965) 7.597 2.650 ( 0.660 -0.425 -2.187) 2.323 2.674 ( 0.445 2.507 0.854) 2.685 2.713 ( -1.807 0.945 0.501) 2.100 2.739 ( 0.034 0.789 -4.340) 4.411 2.755 ( 2.837 2.647 -3.719) 5.375 2.850 ( 2.229 -0.342 1.487) 2.701 2.879 ( 0.189 0.766 -0.628) 1.009 2.949 ( 1.602 -2.630 -0.659) 3.149 2.964 ( -1.730 -2.324 -2.222) 3.651 3.050 ( -0.390 -1.981 0.291) 2.040 3.067 ( 0.405 -0.750 -0.417) 0.949 3.148 ( -0.999 -1.203 -1.657) 2.278 3.158 ( 0.536 -0.751 -0.589) 1.095 3.278 ( 1.028 0.660 0.464) 1.307 3.295 ( 1.921 0.147 -0.300) 1.950 3.412 ( -0.493 0.385 2.394) 2.474 3.430 ( -1.641 -0.022 1.238) 2.056 3.458 ( 0.005 -0.488 0.518) 0.712 3.479 ( 0.389 -0.654 -2.100) 2.233 3.584 ( 2.183 -1.501 3.080) 4.062 3.614 ( -1.828 -1.377 1.477) 2.724 3.641 ( -1.227 -0.331 1.594) 2.038 3.661 ( -0.378 0.063 -0.829) 0.913 3.679 ( 0.616 -0.063 -0.858) 1.058 3.685 ( -0.338 -0.225 -2.560) 2.592 3.762 ( -0.308 -1.543 2.743) 3.163 3.790 ( -0.741 -2.202 -0.344) 2.348 3.837 ( 1.465 -1.441 2.441) 3.191 3.872 ( -1.002 -3.040 -1.383) 3.487 3.931 ( 1.474 -2.212 2.855) 3.901 3.963 ( 0.556 -2.850 -0.545) 2.955 4.020 ( -2.005 -0.124 2.331) 3.077 4.053 ( 0.653 0.615 -0.338) 0.959 4.151 ( -0.442 3.248 -0.188) 3.284 4.172 ( 0.153 1.764 -2.014) 2.682 4.221 ( -1.772 0.417 4.012) 4.406 4.259 ( -0.010 0.995 -1.048) 1.445 4.310 ( -0.663 1.390 -0.060) 1.541 4.342 ( 1.382 -0.326 -1.747) 2.251 4.438 ( -0.124 -1.585 0.946) 1.850 4.463 ( 1.329 1.040 0.985) 1.954 4.527 ( 0.385 -1.467 0.223) 1.534 4.567 ( 0.015 -2.865 -3.035) 4.174 4.668 ( 1.519 -0.413 0.054) 1.575 4.713 ( -2.362 -0.313 -3.894) 4.565 4.859 ( 0.077 -1.226 1.661) 2.066 4.927 ( -0.047 -0.216 -4.804) 4.809 5.005 ( -2.656 -0.781 3.248) 4.268 5.049 ( 2.741 -1.046 -1.368) 3.237 6.313 ( 0.924 1.192 3.757) 4.048 6.343 ( 0.265 0.429 1.783) 1.853 6.405 ( -0.261 1.286 -2.890) 3.174 6.409 ( -1.226 1.486 -2.823) 3.418 8.168 ( 0.414 -2.005 1.114) 2.331 8.194 ( -0.477 -2.000 -1.657) 2.641 8.305 ( -1.210 0.074 1.018) 1.583 8.336 ( 0.979 -0.549 -2.287) 2.548 8.430 ( -0.519 -2.772 0.708) 2.907 8.448 ( 1.336 -3.339 -1.095) 3.759 8.961 ( -1.746 6.648 5.152) 8.590 9.003 ( -0.782 5.959 1.208) 6.130 9.229 ( 2.695 -3.156 -0.670) 4.204 9.251 ( 1.146 -3.004 -2.784) 4.253 9.550 ( -0.380 4.761 -0.282) 4.784 9.573 ( -0.590 5.304 -2.158) 5.756 9.874 ( -2.191 -3.751 3.943) 5.867 9.945 ( 0.522 -2.768 -3.576) 4.552 10.366 ( -0.006 3.828 0.457) 3.855 10.385 ( 0.780 4.283 -1.689) 4.670 11.564 ( 2.191 1.078 9.060) 9.384 11.719 ( -1.008 -2.981 -5.912) 6.698 11.856 ( -10.330 -1.525 4.985) 11.570 11.959 ( 6.531 -3.291 -2.995) 7.903 12.103 ( 6.771 -1.069 1.577) 7.034 12.244 ( -1.179 -3.996 -9.775) 10.626 13.215 ( -1.023 -0.383 2.979) 3.173 13.284 ( 0.421 -2.224 -4.202) 4.773 13.814 ( -3.474 1.542 7.535) 8.440 13.904 ( 2.084 -0.657 -2.435) 3.272 14.213 ( -0.982 1.751 2.840) 3.478 14.265 ( 0.662 1.968 -2.960) 3.615 14.312 ( 0.102 0.509 2.947) 2.992 14.378 ( -0.520 1.286 -3.179) 3.468 14.433 ( -2.991 0.890 1.440) 3.437 14.459 ( 1.679 2.199 -0.623) 2.836 14.694 ( 0.147 -1.680 10.340) 10.477 14.718 ( -3.076 2.566 6.135) 7.327 14.812 ( 3.330 0.772 -4.052) 5.302 14.889 ( -1.383 -3.503 -8.474) 9.273 15.166 ( 1.773 2.088 -0.062) 2.740 15.200 ( 1.033 1.771 -3.701) 4.231 15.280 ( -1.687 1.446 3.359) 4.027 15.375 ( 2.525 -0.602 -6.749) 7.231 16.573 ( -0.726 0.263 3.352) 3.439 16.614 ( -0.840 -0.337 -0.781) 1.196 16.708 ( 0.393 1.007 1.056) 1.511 16.736 ( -0.605 0.880 -1.847) 2.134 16.968 ( -0.349 0.399 0.883) 1.030 16.994 ( 0.971 0.132 -1.841) 2.086 17.159 ( -1.002 -5.648 9.557) 11.146 17.301 ( 0.115 -10.750 -4.670) 11.721 ======================= Grid point 56 (31/39) ======================= q-point: ( 0.20 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( -0.141 3.048 3.594) 4.714 0.587 ( 0.094 2.295 -7.083) 7.446 0.610 ( 0.618 3.707 3.199) 4.935 0.635 ( 3.038 4.524 4.908) 7.334 0.696 ( -0.687 1.384 -0.422) 1.602 0.741 ( -2.373 0.926 -1.398) 2.906 0.746 ( -0.992 2.733 -4.476) 5.337 0.790 ( 0.096 0.544 1.224) 1.343 0.826 ( -2.812 2.118 -1.739) 3.926 0.844 ( -1.325 -0.729 0.294) 1.541 0.868 ( -1.198 -1.348 -1.743) 2.508 0.876 ( -1.312 -0.014 1.249) 1.811 0.887 ( -1.452 0.741 2.678) 3.136 0.953 ( 0.125 -1.454 -1.596) 2.162 0.981 ( -0.270 -0.039 -0.227) 0.355 1.013 ( 0.708 -1.467 0.628) 1.746 1.030 ( 1.060 0.846 -0.761) 1.555 1.076 ( -1.429 -1.143 0.759) 1.981 1.113 ( 0.279 -1.238 1.015) 1.625 1.138 ( -0.989 -3.144 2.614) 4.206 1.185 ( 2.116 -0.933 -3.032) 3.814 1.198 ( -0.357 -2.199 1.615) 2.752 1.238 ( -0.165 -1.500 -1.327) 2.010 1.286 ( 0.141 -2.634 -2.297) 3.498 1.302 ( 0.236 1.201 1.800) 2.177 1.344 ( -2.225 -0.663 2.657) 3.528 1.348 ( 0.566 -1.645 -1.512) 2.305 1.392 ( 1.378 0.151 -0.092) 1.389 1.430 ( -0.766 0.531 -4.581) 4.675 1.451 ( -1.213 -1.181 -1.297) 2.132 1.462 ( 1.233 1.023 1.178) 1.989 1.479 ( -0.366 1.644 4.161) 4.489 1.487 ( 0.683 1.341 4.358) 4.611 1.504 ( -1.288 0.322 -1.616) 2.091 1.532 ( -0.209 -1.183 -3.492) 3.693 1.563 ( 0.664 0.024 -3.623) 3.684 1.596 ( 0.929 0.672 1.973) 2.281 1.640 ( 3.026 1.092 -1.357) 3.491 1.645 ( 0.939 1.114 -0.455) 1.526 1.680 ( 2.858 1.402 1.038) 3.349 1.736 ( -2.273 -1.047 2.597) 3.607 1.771 ( 0.030 -1.191 1.140) 1.649 1.789 ( -0.697 -1.360 -1.074) 1.867 1.829 ( 2.028 -0.332 -1.273) 2.417 1.867 ( -0.176 1.978 4.447) 4.870 1.890 ( -1.318 4.187 -1.494) 4.637 1.951 ( -0.895 1.056 -0.389) 1.438 1.989 ( 0.291 1.884 0.679) 2.024 2.042 ( -1.897 -0.763 0.381) 2.080 2.093 ( 2.604 -0.909 1.472) 3.127 2.120 ( 1.261 0.376 0.705) 1.493 2.158 ( 2.065 0.908 -0.687) 2.359 2.199 ( -1.564 -1.672 5.534) 5.989 2.257 ( -2.638 1.432 3.950) 4.961 2.273 ( -0.284 1.110 -3.275) 3.469 2.279 ( -2.664 -0.153 1.364) 2.997 2.306 ( -0.209 -0.446 3.618) 3.651 2.327 ( -1.158 -0.375 -0.734) 1.422 2.347 ( 0.317 -1.515 1.135) 1.920 2.377 ( 0.888 -0.706 3.153) 3.350 2.404 ( -0.109 0.392 0.625) 0.746 2.451 ( -2.673 2.267 2.743) 4.451 2.466 ( -0.819 1.557 -0.493) 1.827 2.527 ( -0.569 1.850 -2.898) 3.485 2.608 ( 0.196 2.381 -4.536) 5.127 2.623 ( -0.399 -0.677 -1.324) 1.539 2.645 ( 0.651 -0.707 1.861) 2.095 2.665 ( 0.433 2.233 -0.333) 2.299 2.694 ( -0.012 0.718 1.532) 1.692 2.700 ( 4.719 0.346 -6.382) 7.945 2.725 ( 2.663 1.902 -4.144) 5.280 2.806 ( 2.840 0.582 -2.804) 4.034 2.860 ( 0.195 0.416 -2.420) 2.463 2.900 ( -1.352 -3.075 0.592) 3.411 2.909 ( 1.021 0.611 -3.080) 3.301 2.981 ( 1.712 -1.917 0.275) 2.585 3.034 ( -1.507 -0.443 0.129) 1.576 3.071 ( 0.355 -2.938 -2.827) 4.093 3.123 ( -0.428 1.399 0.352) 1.505 3.161 ( -0.207 -0.044 0.333) 0.394 3.290 ( 0.855 0.999 -1.455) 1.961 3.318 ( -0.257 -0.116 -1.569) 1.594 3.382 ( -2.625 -0.563 2.102) 3.410 3.449 ( -1.275 0.421 0.195) 1.356 3.460 ( 0.675 -0.664 -1.504) 1.778 3.476 ( 3.294 -0.116 0.944) 3.429 3.556 ( -1.953 -1.447 -0.242) 2.443 3.603 ( -3.151 -0.868 2.788) 4.295 3.633 ( -0.669 -1.421 0.468) 1.639 3.664 ( 0.098 -1.061 -0.195) 1.083 3.680 ( -0.810 -0.933 0.568) 1.360 3.704 ( 2.779 0.031 2.158) 3.519 3.732 ( -2.636 -0.344 -1.545) 3.075 3.795 ( 0.332 -2.574 1.878) 3.203 3.845 ( -1.365 -0.129 -0.687) 1.534 3.870 ( 0.385 -0.544 0.709) 0.973 3.944 ( -0.083 -2.495 -0.769) 2.613 3.958 ( -0.806 -1.458 -3.090) 3.510 4.023 ( 0.710 1.044 3.131) 3.376 4.093 ( 2.034 0.932 0.195) 2.246 4.130 ( 0.196 0.126 1.009) 1.036 4.168 ( 0.496 3.584 -1.561) 3.940 4.222 ( -0.884 0.741 3.645) 3.823 4.270 ( 0.420 -0.092 0.681) 0.805 4.278 ( -1.788 0.326 0.896) 2.026 4.365 ( 1.769 -0.984 -1.738) 2.668 4.427 ( -0.682 -1.077 -0.426) 1.344 4.471 ( -0.429 1.031 -1.258) 1.682 4.497 ( -1.541 -1.464 -2.996) 3.673 4.588 ( 2.139 -3.657 -0.191) 4.241 4.684 ( 1.488 -2.114 -0.898) 2.737 4.733 ( 1.997 -1.215 0.572) 2.406 4.828 ( -2.471 0.756 0.363) 2.609 4.912 ( 0.140 -1.681 2.462) 2.984 5.000 ( 1.143 1.205 0.120) 1.665 5.074 ( 0.383 -1.146 -2.082) 2.407 6.334 ( -0.590 1.033 -1.161) 1.662 6.363 ( -1.207 0.061 -2.475) 2.754 6.369 ( 1.690 1.841 2.768) 3.729 6.410 ( 0.748 0.985 1.496) 1.941 8.168 ( -0.353 -2.303 0.053) 2.331 8.194 ( 0.461 -2.469 -0.127) 2.515 8.309 ( 0.769 -0.842 2.095) 2.385 8.353 ( 1.773 0.340 -1.901) 2.622 8.420 ( -0.719 -1.943 -0.064) 2.073 8.462 ( 1.125 -4.268 -1.790) 4.763 8.966 ( -1.364 6.128 5.210) 8.158 9.006 ( 0.022 5.963 1.423) 6.131 9.234 ( 0.257 -1.705 -4.877) 5.173 9.262 ( 1.206 -2.645 -3.921) 4.881 9.528 ( -0.094 3.344 1.403) 3.627 9.601 ( 2.457 5.139 -0.045) 5.696 9.851 ( -2.606 -4.544 5.069) 7.289 9.942 ( 0.346 -1.676 -1.553) 2.311 10.374 ( 1.131 3.111 -0.663) 3.376 10.398 ( 1.135 3.454 -1.285) 3.856 11.563 ( -10.741 0.209 6.484) 12.548 11.618 ( -3.180 -0.706 -7.273) 7.968 11.723 ( -2.667 1.150 5.581) 6.291 12.047 ( 1.165 -7.229 -2.550) 7.753 12.190 ( 4.761 -2.204 -8.506) 9.994 12.234 ( 4.753 -1.519 -0.168) 4.993 13.242 ( 1.162 -0.862 3.833) 4.097 13.297 ( 3.298 -1.094 -3.246) 4.755 13.820 ( -0.334 2.029 6.678) 6.988 13.941 ( 3.015 -2.044 -2.078) 4.194 14.179 ( -4.314 1.669 1.868) 4.989 14.235 ( -7.691 1.667 1.645) 8.039 14.265 ( -0.157 1.846 0.265) 1.871 14.315 ( -1.801 1.933 -2.195) 3.435 14.459 ( 2.993 -0.837 1.394) 3.406 14.526 ( 3.391 2.675 1.080) 4.452 14.696 ( -2.983 3.849 4.398) 6.561 14.747 ( -1.634 -3.224 6.849) 7.744 14.809 ( -0.887 -1.862 -4.675) 5.109 14.856 ( 3.904 -0.529 -4.596) 6.053 15.196 ( 0.772 1.707 -1.097) 2.171 15.212 ( 3.163 2.467 -2.844) 4.917 15.274 ( -1.252 0.211 2.872) 3.140 15.381 ( 2.645 -0.819 -6.780) 7.324 16.576 ( -1.247 -0.102 2.289) 2.609 16.590 ( -0.756 0.372 0.405) 0.935 16.730 ( 1.446 0.298 0.412) 1.533 16.760 ( 2.906 0.753 0.738) 3.092 16.957 ( -1.104 0.096 0.522) 1.225 17.000 ( 0.810 0.289 -1.814) 2.008 17.159 ( -5.178 -6.048 7.782) 11.133 17.223 ( -3.942 -6.521 -5.089) 9.164 ======================= Grid point 57 (32/39) ======================= q-point: ( 0.40 0.20 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( -4.098 1.052 -1.300) 4.426 0.570 ( 0.690 0.549 -5.756) 5.823 0.624 ( -1.130 1.148 0.640) 1.733 0.664 ( -1.508 2.337 -1.623) 3.221 0.688 ( 1.515 0.591 -1.203) 2.023 0.700 ( -1.090 1.726 2.523) 3.246 0.725 ( 0.798 1.026 0.096) 1.303 0.757 ( -2.698 1.558 0.478) 3.152 0.823 ( -0.906 0.801 2.491) 2.769 0.828 ( -0.451 -0.500 -1.553) 1.693 0.845 ( 1.957 -1.086 1.713) 2.818 0.869 ( 1.118 -0.052 0.020) 1.120 0.883 ( 0.659 -0.335 1.479) 1.653 0.966 ( 0.990 -1.138 0.966) 1.791 0.993 ( 1.260 0.145 -1.335) 1.841 1.022 ( -1.502 -0.362 -0.685) 1.690 1.052 ( 0.747 -0.389 0.247) 0.878 1.070 ( 1.071 -1.308 3.744) 4.108 1.114 ( -0.879 -2.075 1.420) 2.664 1.142 ( -0.441 0.007 0.864) 0.970 1.155 ( -1.800 -1.106 -1.765) 2.753 1.173 ( 0.175 -2.211 -4.220) 4.767 1.260 ( -0.758 -0.594 -3.097) 3.243 1.267 ( 1.150 -0.210 0.678) 1.351 1.283 ( -3.617 -0.737 1.844) 4.126 1.322 ( 0.451 1.260 -1.823) 2.262 1.353 ( -1.438 -2.594 0.299) 2.981 1.384 ( 0.620 -1.829 -1.235) 2.292 1.387 ( -1.871 -1.109 0.504) 2.232 1.434 ( 0.886 -1.766 -3.668) 4.167 1.465 ( 1.017 0.466 -2.778) 2.995 1.476 ( -0.596 -0.816 -0.368) 1.076 1.494 ( -1.884 -0.266 2.037) 2.787 1.519 ( 2.447 1.845 -0.502) 3.105 1.545 ( -1.450 -0.107 0.609) 1.576 1.555 ( 1.024 1.403 0.951) 1.980 1.637 ( 0.884 -1.008 2.835) 3.136 1.643 ( -0.888 -0.253 0.285) 0.966 1.689 ( 2.606 0.358 -2.723) 3.786 1.729 ( 0.135 0.602 3.874) 3.922 1.734 ( -1.366 0.859 -0.435) 1.672 1.763 ( 3.066 0.752 2.116) 3.800 1.795 ( 0.365 -0.186 -1.690) 1.739 1.815 ( -0.733 1.352 -1.716) 2.305 1.891 ( -0.429 1.940 1.599) 2.550 1.899 ( 1.526 1.231 1.020) 2.210 1.950 ( 0.663 0.813 1.940) 2.206 2.000 ( -1.228 -0.375 0.700) 1.463 2.010 ( 0.454 2.933 1.240) 3.216 2.121 ( -1.327 0.371 -2.053) 2.473 2.136 ( -3.970 -2.779 5.241) 7.138 2.158 ( 1.003 1.075 -1.170) 1.879 2.187 ( -1.848 0.038 3.579) 4.028 2.238 ( -0.570 -0.992 0.462) 1.234 2.261 ( 0.336 0.251 -3.603) 3.628 2.284 ( -0.912 0.586 4.051) 4.194 2.301 ( 1.127 1.807 0.189) 2.138 2.315 ( 0.116 -0.699 2.425) 2.526 2.365 ( 0.328 -0.564 1.263) 1.421 2.389 ( -1.875 0.033 2.138) 2.844 2.432 ( 0.806 1.285 3.156) 3.502 2.446 ( 1.058 1.038 4.231) 4.484 2.489 ( 1.722 1.463 -0.000) 2.260 2.504 ( 0.682 -0.320 -2.019) 2.155 2.555 ( -1.345 1.353 -4.025) 4.454 2.615 ( 1.375 -0.416 -3.807) 4.069 2.648 ( -1.653 0.023 -0.240) 1.671 2.665 ( -0.242 2.524 -0.522) 2.589 2.692 ( 1.053 1.327 -2.910) 3.367 2.729 ( 1.781 2.232 -2.011) 3.492 2.782 ( 1.531 -1.814 -4.224) 4.845 2.802 ( 0.081 0.387 -0.088) 0.405 2.855 ( -0.144 -1.250 -0.616) 1.401 2.863 ( 0.588 -0.881 -3.516) 3.672 2.928 ( 0.585 0.030 -1.172) 1.310 2.976 ( -1.383 0.190 -3.863) 4.108 3.035 ( 2.409 -1.133 1.872) 3.255 3.076 ( 2.042 -2.404 -0.869) 3.272 3.119 ( -0.864 1.933 -0.153) 2.123 3.149 ( -1.377 0.376 -0.632) 1.561 3.275 ( -2.677 -0.042 0.049) 2.678 3.286 ( 0.084 1.854 -1.834) 2.609 3.372 ( 0.882 -1.629 1.435) 2.343 3.429 ( -0.844 -0.674 -0.272) 1.114 3.452 ( -0.167 -1.520 -1.214) 1.952 3.514 ( -1.906 -1.684 -0.419) 2.578 3.553 ( 1.268 -0.303 2.313) 2.655 3.581 ( -0.444 0.768 0.138) 0.898 3.632 ( 1.152 -1.961 0.692) 2.377 3.650 ( -2.697 -0.185 -0.724) 2.798 3.667 ( -1.713 -0.806 1.081) 2.180 3.687 ( 1.216 -0.887 0.669) 1.647 3.755 ( 0.264 -0.126 3.001) 3.015 3.807 ( 0.197 0.714 1.752) 1.902 3.821 ( -0.838 -0.009 -1.085) 1.371 3.861 ( -0.457 2.592 -1.421) 2.992 3.907 ( -2.304 -0.175 -0.866) 2.468 3.944 ( 1.654 -1.885 -3.959) 4.687 4.055 ( 0.105 1.978 2.988) 3.585 4.114 ( 1.108 3.734 -1.484) 4.168 4.163 ( 1.853 -0.836 -0.081) 2.035 4.190 ( 1.932 1.412 1.198) 2.676 4.228 ( -1.251 0.098 3.456) 3.677 4.245 ( -1.741 -1.993 -0.313) 2.665 4.294 ( -0.215 -2.202 3.712) 4.321 4.377 ( 0.095 -2.397 -0.155) 2.404 4.415 ( 0.339 0.634 -0.679) 0.989 4.447 ( -0.542 -0.964 -1.771) 2.088 4.473 ( 0.737 -2.121 -3.758) 4.377 4.575 ( -2.000 -3.490 -5.255) 6.618 4.692 ( -0.141 -2.460 1.373) 2.821 4.736 ( 0.500 -2.064 0.163) 2.129 4.868 ( 3.008 1.723 4.298) 5.522 4.960 ( 1.577 -0.968 4.494) 4.860 5.017 ( -0.561 1.087 -1.069) 1.625 5.046 ( 0.206 -0.129 -3.817) 3.825 6.312 ( -1.210 0.464 -0.391) 1.354 6.324 ( -0.771 0.369 -1.956) 2.134 6.424 ( 2.010 1.401 1.524) 2.885 6.434 ( 0.510 1.278 1.751) 2.227 8.171 ( 0.250 -2.788 0.814) 2.916 8.195 ( 0.105 -3.272 -0.640) 3.336 8.343 ( 0.484 -0.020 2.474) 2.521 8.372 ( 1.443 0.818 -1.338) 2.131 8.408 ( -0.131 -2.901 -0.094) 2.906 8.462 ( 0.306 -5.139 -2.593) 5.764 8.974 ( -1.517 6.091 5.263) 8.191 9.018 ( 0.181 5.641 1.382) 5.811 9.206 ( 0.231 -0.757 -4.645) 4.712 9.226 ( -1.064 -0.559 -4.756) 4.906 9.577 ( 3.079 1.314 2.003) 3.902 9.634 ( 0.847 3.458 -0.731) 3.634 9.851 ( -1.568 -3.805 5.982) 7.261 9.933 ( 0.321 -1.364 -1.860) 2.329 10.392 ( 0.526 2.435 -0.606) 2.564 10.405 ( 0.999 2.711 -1.652) 3.328 11.401 ( -8.511 2.866 6.371) 11.011 11.520 ( -0.338 1.153 -9.180) 9.259 11.757 ( -0.308 -1.478 8.681) 8.811 11.997 ( -0.522 -6.711 -8.863) 11.130 12.251 ( 2.138 -2.182 -0.441) 3.086 12.289 ( 3.070 -2.127 -3.339) 5.010 13.289 ( 0.534 -0.829 3.907) 4.029 13.344 ( 3.267 -0.998 -2.997) 4.544 13.889 ( 2.956 1.230 5.216) 6.120 13.972 ( -0.353 -0.925 0.452) 1.089 14.089 ( -4.665 1.160 0.408) 4.824 14.104 ( -5.330 0.922 1.738) 5.682 14.279 ( 1.244 2.637 -0.589) 2.974 14.295 ( 0.203 2.434 -0.872) 2.593 14.514 ( 1.090 -1.000 3.243) 3.564 14.584 ( 1.755 1.495 1.569) 2.789 14.658 ( -3.481 4.272 2.612) 6.098 14.708 ( -0.569 -2.396 -5.832) 6.331 14.803 ( -2.446 -1.041 7.165) 7.642 14.910 ( 5.127 -1.275 -5.620) 7.714 15.203 ( 0.153 0.295 0.702) 0.776 15.255 ( 0.327 2.129 2.864) 3.584 15.259 ( 0.038 0.074 -2.019) 2.020 15.381 ( 2.354 -0.194 -7.652) 8.008 16.568 ( -0.507 0.418 1.100) 1.281 16.586 ( -0.170 0.540 0.263) 0.624 16.774 ( 1.733 -0.192 2.259) 2.853 16.810 ( 1.514 0.494 -0.190) 1.604 16.948 ( -0.622 -0.591 2.687) 2.820 17.014 ( 2.357 -1.219 -0.628) 2.727 17.084 ( -5.841 -3.811 3.580) 7.839 17.117 ( -3.679 -3.163 -4.763) 6.799 ======================= Grid point 58 (33/39) ======================= q-point: (-0.40 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( -5.842 1.999 5.297) 8.136 0.553 ( -1.218 3.765 0.647) 4.010 0.588 ( -1.010 0.892 1.916) 2.343 0.651 ( 0.703 -0.311 -1.924) 2.072 0.702 ( 1.076 0.186 -0.326) 1.139 0.712 ( 0.994 1.017 -0.250) 1.444 0.733 ( 0.771 1.529 -0.650) 1.832 0.774 ( 3.372 0.095 0.029) 3.373 0.806 ( -0.627 0.919 0.173) 1.126 0.846 ( 2.182 -1.077 0.035) 2.434 0.869 ( -0.187 -1.158 -1.042) 1.569 0.903 ( 0.640 -1.154 -3.230) 3.489 0.936 ( 3.525 -1.335 1.934) 4.236 0.970 ( 0.317 -0.317 -5.084) 5.104 0.987 ( -0.444 -0.746 1.501) 1.734 1.017 ( 0.956 -0.016 -0.674) 1.171 1.051 ( -1.292 -0.830 0.454) 1.602 1.090 ( -0.373 0.534 2.714) 2.791 1.107 ( -0.840 -1.386 1.040) 1.926 1.138 ( -1.124 1.292 -1.475) 2.260 1.152 ( 3.261 -1.716 -1.677) 4.048 1.185 ( 2.060 -0.731 -2.258) 3.142 1.211 ( -2.612 0.663 5.920) 6.504 1.222 ( -2.454 0.134 0.712) 2.559 1.295 ( -3.048 2.773 3.356) 5.314 1.307 ( 1.174 -0.145 -0.633) 1.341 1.325 ( 0.916 -1.494 -3.067) 3.533 1.369 ( -1.661 -2.483 1.583) 3.381 1.405 ( 0.353 -1.450 -1.060) 1.830 1.424 ( -0.176 -3.198 -1.009) 3.358 1.435 ( 0.052 -1.440 -1.256) 1.912 1.474 ( 0.056 -0.681 -0.798) 1.051 1.496 ( -1.289 -0.108 3.555) 3.783 1.505 ( -2.539 1.648 1.919) 3.584 1.530 ( -0.394 0.293 0.615) 0.787 1.591 ( 1.436 0.726 -2.031) 2.591 1.620 ( -1.607 -0.091 1.330) 2.088 1.662 ( 0.934 0.082 -0.364) 1.006 1.695 ( 0.081 -1.143 0.644) 1.314 1.733 ( 0.296 -0.629 -3.855) 3.917 1.744 ( 0.244 -0.031 0.866) 0.900 1.778 ( 0.808 2.415 0.500) 2.595 1.806 ( 0.386 0.485 -1.079) 1.244 1.825 ( 1.580 0.094 -1.720) 2.337 1.880 ( -2.150 1.686 1.469) 3.102 1.926 ( 1.813 1.272 -0.943) 2.407 1.972 ( 0.061 0.969 2.325) 2.520 1.995 ( -0.432 0.137 -0.905) 1.012 2.039 ( -0.341 1.806 5.175) 5.492 2.067 ( -1.596 0.813 -1.957) 2.653 2.104 ( -1.592 -0.725 4.128) 4.483 2.130 ( -4.252 0.885 4.979) 6.607 2.201 ( 1.549 0.396 0.097) 1.602 2.238 ( 0.833 -1.661 -0.227) 1.872 2.256 ( -0.374 -0.014 0.628) 0.731 2.277 ( -0.318 -0.199 0.438) 0.577 2.312 ( -1.229 -0.085 2.323) 2.629 2.339 ( -1.326 -0.374 0.866) 1.627 2.368 ( -0.983 -0.008 1.484) 1.780 2.392 ( 1.551 0.780 1.818) 2.514 2.448 ( -1.043 0.367 3.036) 3.231 2.466 ( -0.179 0.294 0.910) 0.973 2.507 ( 0.251 0.721 -3.880) 3.954 2.519 ( 0.938 0.998 -3.595) 3.847 2.560 ( 3.473 0.736 1.912) 4.033 2.582 ( 0.695 2.774 -5.622) 6.308 2.644 ( -1.736 0.680 0.177) 1.873 2.658 ( -0.821 2.649 1.303) 3.064 2.676 ( 0.342 1.520 -1.950) 2.496 2.723 ( 0.470 -1.040 -3.153) 3.354 2.779 ( 0.419 1.007 0.916) 1.424 2.782 ( -1.894 0.245 -2.986) 3.545 2.843 ( -0.573 0.218 -0.922) 1.107 2.863 ( 1.060 -3.200 -1.383) 3.644 2.932 ( -0.652 0.376 -0.911) 1.181 2.946 ( 1.307 0.092 -1.360) 1.888 3.070 ( 0.009 -0.548 -1.113) 1.240 3.095 ( -2.001 -0.459 -1.766) 2.708 3.125 ( 3.119 -0.619 -1.509) 3.520 3.134 ( 2.777 -1.419 0.478) 3.155 3.241 ( -1.362 0.703 1.994) 2.515 3.288 ( 0.471 0.944 -0.891) 1.381 3.398 ( -0.861 -3.437 -0.251) 3.552 3.424 ( 3.004 -1.779 -0.593) 3.541 3.462 ( -2.159 -0.410 -1.358) 2.583 3.471 ( 1.190 -0.053 3.341) 3.547 3.553 ( -2.799 2.077 0.076) 3.486 3.585 ( 0.906 1.136 0.234) 1.472 3.603 ( -1.009 -2.961 0.998) 3.284 3.665 ( 0.393 -0.788 0.011) 0.881 3.669 ( 0.644 -1.004 2.293) 2.585 3.707 ( 0.399 -0.634 0.861) 1.142 3.762 ( -0.629 -0.038 2.842) 2.911 3.799 ( -0.134 0.925 -1.538) 1.799 3.823 ( -1.336 3.340 -0.718) 3.668 3.861 ( 2.599 -0.496 -1.709) 3.150 3.885 ( -0.283 -2.546 2.708) 3.728 3.946 ( 1.379 0.688 -4.314) 4.581 4.062 ( -1.244 2.127 2.712) 3.664 4.113 ( -0.065 2.631 -3.459) 4.346 4.174 ( -1.411 1.584 -0.660) 2.221 4.199 ( -1.437 -1.065 -0.823) 1.969 4.223 ( 0.919 -0.192 1.663) 1.910 4.242 ( -0.217 -2.053 4.253) 4.728 4.309 ( -0.713 -0.802 3.589) 3.746 4.375 ( -0.733 -3.002 -0.341) 3.108 4.414 ( -1.996 -0.940 1.040) 2.439 4.440 ( 1.486 -2.614 -1.034) 3.180 4.460 ( 1.701 -1.794 -2.728) 3.681 4.547 ( 3.373 -0.945 -5.199) 6.269 4.695 ( -1.757 -1.419 3.004) 3.758 4.739 ( 0.365 -2.634 -1.573) 3.090 4.944 ( 0.088 0.859 3.223) 3.337 4.960 ( -1.083 0.715 -2.106) 2.474 5.004 ( 0.755 -0.324 1.379) 1.605 5.039 ( 0.391 -0.106 -3.835) 3.857 6.287 ( -1.412 0.500 1.398) 2.049 6.315 ( 0.162 0.003 -0.115) 0.198 6.439 ( -0.205 1.684 -0.024) 1.696 6.460 ( 1.121 1.413 -1.005) 2.065 8.171 ( -0.901 -3.066 0.722) 3.276 8.201 ( 1.047 -3.042 -1.060) 3.388 8.346 ( -1.234 1.546 1.363) 2.403 8.385 ( 0.881 0.711 -1.643) 1.996 8.421 ( 0.450 -4.392 1.392) 4.629 8.438 ( -0.716 -5.586 -2.995) 6.378 8.974 ( -2.034 6.610 4.977) 8.521 9.026 ( -0.355 5.404 1.147) 5.536 9.181 ( -0.085 -1.072 -2.189) 2.439 9.205 ( 1.542 -0.578 -2.769) 3.221 9.613 ( -1.570 2.842 -2.045) 3.837 9.629 ( 0.957 1.692 -0.101) 1.947 9.857 ( -1.484 -2.396 5.187) 5.904 9.948 ( 2.736 -2.485 -3.159) 4.862 10.378 ( -1.332 2.965 0.353) 3.270 10.416 ( 0.966 2.566 -2.505) 3.714 11.359 ( -0.904 3.544 7.675) 8.502 11.518 ( 5.838 1.263 -6.112) 8.546 11.816 ( 0.438 -3.497 9.277) 9.924 11.939 ( 0.983 -5.020 -9.594) 10.872 12.218 ( -4.896 -1.169 0.597) 5.069 12.327 ( 2.797 -3.333 -4.637) 6.359 13.294 ( -2.306 -0.719 2.451) 3.442 13.362 ( 0.741 -1.985 -3.925) 4.461 13.890 ( -6.664 1.552 6.616) 9.518 13.951 ( -1.876 0.732 0.757) 2.151 14.065 ( 3.243 0.322 1.719) 3.684 14.134 ( 5.801 -0.094 -0.215) 5.806 14.288 ( 0.456 1.685 -1.041) 2.032 14.304 ( 1.417 4.233 -1.858) 4.835 14.538 ( -1.909 -2.226 5.053) 5.842 14.587 ( -1.741 -0.435 -1.248) 2.186 14.611 ( -2.612 4.357 2.521) 5.671 14.701 ( 2.806 0.513 -2.654) 3.896 14.789 ( -3.542 0.062 6.302) 7.230 14.959 ( 4.242 -2.326 -7.674) 9.071 15.203 ( -1.854 -0.015 1.422) 2.337 15.216 ( -2.214 -0.419 1.589) 2.757 15.287 ( 0.648 2.229 0.406) 2.357 15.376 ( 2.767 0.570 -7.995) 8.479 16.569 ( -0.411 0.278 1.363) 1.451 16.590 ( 0.779 1.087 -0.500) 1.428 16.793 ( -1.845 -0.144 0.606) 1.947 16.806 ( -0.658 0.638 -0.541) 1.065 16.962 ( -1.440 -1.628 4.860) 5.323 17.028 ( -1.053 -1.880 -3.613) 4.206 17.034 ( -0.905 -1.199 1.766) 2.318 17.107 ( 6.353 -4.756 1.819) 8.142 ======================= Grid point 59 (34/39) ======================= q-point: (-0.20 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( -1.474 4.919 9.348) 10.666 0.534 ( -2.498 6.353 7.403) 10.070 0.642 ( 0.472 0.029 0.464) 0.663 0.655 ( 3.535 -0.741 0.469) 3.642 0.713 ( 0.983 2.168 -2.459) 3.422 0.739 ( 1.226 2.330 -1.340) 2.954 0.759 ( 1.561 1.407 -0.884) 2.280 0.792 ( 0.055 2.641 -1.213) 2.907 0.827 ( 1.406 0.273 1.039) 1.769 0.855 ( -0.125 -1.067 -4.267) 4.400 0.873 ( 0.807 -1.045 -0.482) 1.405 0.899 ( 2.355 -0.472 -1.295) 2.728 0.943 ( 0.912 -0.566 -4.547) 4.672 0.977 ( -1.208 0.591 -1.701) 2.169 0.983 ( -1.159 -0.377 1.714) 2.103 1.002 ( 1.399 0.482 -1.488) 2.099 1.055 ( 0.785 -0.235 -2.268) 2.411 1.076 ( -1.860 1.660 1.866) 3.114 1.100 ( -1.994 -1.501 1.798) 3.077 1.139 ( 0.896 -2.487 4.621) 5.324 1.166 ( -1.461 3.870 4.567) 6.161 1.180 ( -0.557 -2.723 -0.026) 2.780 1.213 ( -1.060 0.044 4.301) 4.429 1.248 ( -1.556 -1.258 -1.934) 2.783 1.283 ( 4.086 -1.731 -0.222) 4.444 1.316 ( 0.647 0.509 -0.055) 0.825 1.322 ( -0.654 -1.336 1.137) 1.872 1.397 ( 4.722 0.701 1.843) 5.117 1.403 ( -1.125 -0.862 -1.466) 2.039 1.420 ( 0.369 -2.333 -0.774) 2.486 1.439 ( 1.654 -0.382 -0.655) 1.819 1.469 ( -0.678 -1.090 2.775) 3.057 1.482 ( -0.020 1.217 -0.167) 1.229 1.508 ( -0.615 -1.551 1.497) 2.242 1.521 ( -0.846 0.641 0.702) 1.272 1.569 ( -2.352 1.756 2.932) 4.149 1.604 ( -0.255 0.098 -1.505) 1.529 1.652 ( -1.842 2.118 -2.132) 3.525 1.695 ( -1.390 -0.988 -1.328) 2.161 1.716 ( 1.064 -0.814 1.258) 1.838 1.756 ( -0.236 -0.744 -4.578) 4.644 1.771 ( -2.488 0.239 1.154) 2.753 1.794 ( 0.243 -0.998 -0.361) 1.089 1.841 ( 1.121 1.222 -0.129) 1.663 1.845 ( -0.764 0.496 -2.003) 2.201 1.951 ( -0.202 2.192 0.246) 2.215 1.970 ( 1.520 1.194 -3.655) 4.134 1.994 ( -0.715 2.149 2.086) 3.079 2.026 ( -0.527 0.937 -1.430) 1.789 2.049 ( -1.624 0.513 3.858) 4.217 2.095 ( -2.479 0.759 9.291) 9.646 2.146 ( 0.846 -0.816 0.322) 1.219 2.193 ( -1.915 -0.133 -1.056) 2.191 2.249 ( -0.208 1.029 3.091) 3.264 2.267 ( 0.716 -1.002 2.879) 3.132 2.287 ( -0.225 -0.903 2.746) 2.900 2.294 ( -1.359 -1.071 0.142) 1.736 2.338 ( 1.364 -0.423 0.791) 1.633 2.360 ( -0.292 -0.892 -0.206) 0.961 2.411 ( -0.689 1.110 0.765) 1.514 2.441 ( -0.655 -0.399 -0.501) 0.916 2.474 ( -0.893 1.687 -1.635) 2.513 2.481 ( 0.972 0.466 0.868) 1.384 2.518 ( 2.263 1.030 -3.356) 4.177 2.556 ( -1.705 3.505 -1.302) 4.110 2.614 ( -0.212 0.724 1.250) 1.460 2.637 ( 2.702 0.392 -1.900) 3.326 2.652 ( -0.334 -0.619 -0.023) 0.703 2.662 ( -0.238 3.690 -0.307) 3.710 2.715 ( 0.947 0.861 -3.083) 3.338 2.743 ( -0.031 0.821 -2.690) 2.813 2.793 ( -0.661 0.709 -0.169) 0.984 2.825 ( -0.762 1.401 0.810) 1.789 2.866 ( 0.039 1.234 0.029) 1.235 2.922 ( 1.669 -2.316 -0.962) 3.012 2.980 ( 1.160 -0.960 -0.175) 1.516 3.056 ( -0.450 -0.773 -1.188) 1.487 3.072 ( 1.099 -4.402 -3.422) 5.683 3.146 ( 0.535 -0.769 -0.957) 1.339 3.172 ( 0.568 -1.671 -1.642) 2.410 3.247 ( 0.225 -0.225 2.557) 2.577 3.287 ( -0.437 0.188 1.440) 1.517 3.397 ( 0.176 -1.887 1.150) 2.217 3.443 ( 1.104 0.757 -0.847) 1.584 3.454 ( 0.041 -0.769 0.271) 0.816 3.493 ( -2.065 1.423 -0.885) 2.660 3.528 ( 2.153 -1.149 2.004) 3.158 3.610 ( 0.741 -1.589 0.949) 1.994 3.615 ( 1.313 1.618 2.100) 2.959 3.664 ( 0.286 0.144 0.361) 0.483 3.680 ( -0.453 -1.152 -0.313) 1.277 3.730 ( 1.150 -1.812 1.390) 2.557 3.752 ( -2.451 -0.403 -1.478) 2.891 3.797 ( 0.192 0.935 1.606) 1.868 3.807 ( -0.086 0.180 1.213) 1.230 3.880 ( 0.704 -3.270 0.816) 3.443 3.905 ( 0.111 -2.610 -0.179) 2.619 3.952 ( 1.078 -0.468 -0.997) 1.541 4.042 ( -2.389 0.177 1.986) 3.111 4.075 ( -1.549 2.493 -0.516) 2.980 4.145 ( 0.010 1.588 -1.385) 2.107 4.180 ( 0.129 2.494 -1.479) 2.902 4.240 ( -2.564 -2.194 4.320) 5.482 4.261 ( 1.142 2.024 0.619) 2.405 4.313 ( -0.942 -0.494 1.693) 1.999 4.349 ( -0.762 -2.219 -1.208) 2.639 4.417 ( 1.562 -0.553 -0.352) 1.694 4.432 ( 1.124 -1.894 -1.557) 2.697 4.502 ( 2.070 0.041 -1.324) 2.457 4.595 ( 1.198 -6.519 -0.782) 6.674 4.663 ( -1.841 -0.479 1.085) 2.190 4.754 ( 1.944 -0.288 -0.564) 2.045 4.867 ( -2.871 1.538 -4.666) 5.691 4.969 ( -1.404 0.010 -1.342) 1.943 5.014 ( 0.283 0.120 -0.842) 0.896 5.028 ( 0.172 -0.990 1.098) 1.488 6.285 ( -0.279 0.838 2.879) 3.011 6.324 ( 0.236 -0.191 1.829) 1.854 6.427 ( -0.148 1.954 -2.497) 3.174 6.451 ( -0.758 1.588 -2.696) 3.219 8.160 ( -0.346 -2.522 0.493) 2.593 8.208 ( 0.319 -2.314 -1.238) 2.643 8.326 ( -1.501 1.262 0.845) 2.136 8.361 ( -1.416 -1.267 -3.093) 3.630 8.426 ( 0.729 -3.740 -0.159) 3.814 8.434 ( 0.199 -3.549 0.439) 3.581 8.966 ( -2.129 6.891 4.774) 8.650 9.017 ( -1.254 5.543 1.156) 5.800 9.188 ( 1.711 -2.062 -0.484) 2.723 9.231 ( 2.118 -2.166 -1.069) 3.213 9.565 ( -1.102 4.599 -2.706) 5.449 9.617 ( -1.502 2.867 -1.412) 3.531 9.870 ( -0.400 -2.556 3.631) 4.458 9.964 ( 1.052 -3.285 -4.220) 5.450 10.363 ( -0.398 3.801 0.630) 3.874 10.402 ( -0.637 3.770 -2.174) 4.398 11.445 ( 3.494 2.727 8.684) 9.750 11.650 ( 9.815 -1.524 -2.592) 10.265 11.867 ( 1.105 -4.642 -1.303) 4.947 11.941 ( 2.765 -3.612 2.378) 5.132 12.097 ( -7.284 0.761 -0.506) 7.341 12.316 ( -0.108 -4.061 -6.778) 7.902 13.246 ( -3.491 -0.243 1.624) 3.858 13.325 ( -1.208 -2.633 -4.446) 5.306 13.836 ( -4.282 0.536 7.836) 8.946 13.909 ( -1.161 0.540 -1.639) 2.079 14.169 ( 4.137 1.350 2.878) 5.217 14.234 ( 3.999 -0.039 -0.384) 4.018 14.289 ( 0.328 1.059 -0.967) 1.472 14.332 ( 4.102 4.689 -2.771) 6.818 14.497 ( -3.605 -1.804 -0.134) 4.034 14.518 ( -4.753 2.180 0.948) 5.315 14.628 ( 0.298 0.433 7.337) 7.356 14.732 ( -1.463 0.717 4.347) 4.642 14.777 ( 1.440 1.724 -0.772) 2.375 14.955 ( 0.824 -3.239 -8.667) 9.289 15.161 ( -1.776 0.923 1.005) 2.240 15.207 ( -0.104 1.102 -0.702) 1.311 15.289 ( -0.911 1.556 1.657) 2.449 15.376 ( 2.286 0.403 -7.122) 7.491 16.569 ( -0.545 0.456 1.623) 1.772 16.609 ( 1.211 0.542 -0.049) 1.328 16.737 ( -3.117 0.274 -0.375) 3.151 16.776 ( -2.126 0.752 -0.857) 2.412 16.961 ( -0.147 -0.456 1.437) 1.515 16.995 ( 0.160 -0.103 -2.258) 2.266 17.091 ( 1.563 -3.411 7.872) 8.721 17.249 ( 6.914 -10.096 -0.729) 12.258 ======================= Grid point 60 (35/39) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 0.283 4.455 3.407) 5.615 0.658 ( -0.229 1.992 0.373) 2.039 0.684 ( 1.403 4.497 1.227) 4.868 0.727 ( 2.583 0.345 2.424) 3.559 0.755 ( -0.784 2.462 -0.760) 2.693 0.765 ( 0.797 -1.543 1.842) 2.531 0.808 ( -0.738 1.667 0.259) 1.842 0.835 ( -0.719 1.457 -1.097) 1.960 0.853 ( -0.941 1.197 0.873) 1.755 0.856 ( -0.826 1.679 -2.343) 2.999 0.881 ( 0.102 -1.725 1.440) 2.250 0.892 ( 0.798 0.402 -1.599) 1.831 0.899 ( -0.149 -0.793 -1.034) 1.311 0.936 ( -0.127 -1.550 -1.907) 2.461 0.984 ( -0.766 -0.992 1.681) 2.096 1.005 ( 0.736 -1.621 -0.038) 1.781 1.016 ( -0.828 -0.121 -0.200) 0.860 1.039 ( -0.616 -0.804 -0.734) 1.251 1.097 ( -2.529 0.234 0.499) 2.589 1.107 ( -3.565 -1.313 -0.877) 3.900 1.145 ( 2.191 -0.037 -1.887) 2.892 1.173 ( 2.732 -2.609 -1.910) 4.233 1.194 ( 0.966 1.169 -1.866) 2.405 1.235 ( 1.198 -2.668 -1.820) 3.444 1.305 ( 3.155 1.324 0.863) 3.529 1.329 ( -2.302 1.871 -1.939) 3.544 1.362 ( 2.554 -2.047 0.851) 3.382 1.382 ( -2.169 -2.223 -1.414) 3.413 1.422 ( 1.075 2.750 6.043) 6.726 1.448 ( -1.624 1.631 1.819) 2.934 1.468 ( 0.394 -0.494 3.089) 3.153 1.489 ( 0.252 -0.617 1.546) 1.684 1.504 ( 3.065 0.374 -0.425) 3.117 1.518 ( 2.135 -0.745 -1.009) 2.476 1.530 ( -1.801 1.996 2.008) 3.355 1.566 ( -0.848 -1.103 0.987) 1.706 1.618 ( -1.278 2.235 2.081) 3.310 1.642 ( -1.384 0.613 -2.405) 2.842 1.659 ( -0.913 1.458 0.346) 1.754 1.686 ( -1.406 -0.894 1.314) 2.122 1.723 ( 0.367 -0.024 -0.883) 0.957 1.749 ( -0.040 -1.696 -2.488) 3.011 1.773 ( 1.896 0.787 -1.797) 2.728 1.804 ( 0.790 -1.279 -3.686) 3.980 1.910 ( -2.648 2.583 4.833) 6.086 1.953 ( -2.179 -1.285 2.983) 3.911 1.997 ( 1.217 1.881 1.031) 2.466 2.021 ( 0.348 1.224 -2.887) 3.155 2.046 ( -0.011 -0.323 1.379) 1.417 2.066 ( 0.057 -0.301 -0.157) 0.344 2.111 ( -0.353 1.511 2.027) 2.553 2.135 ( 0.486 -0.661 -0.341) 0.888 2.185 ( -0.998 0.662 2.500) 2.772 2.215 ( 1.231 -1.865 0.790) 2.370 2.249 ( -0.956 -0.765 2.774) 3.033 2.267 ( -0.689 -0.952 2.002) 2.322 2.289 ( -0.624 -0.516 2.964) 3.072 2.310 ( -1.323 -2.187 1.384) 2.906 2.356 ( -0.141 0.643 -2.171) 2.268 2.382 ( -0.352 -1.296 -3.572) 3.816 2.486 ( 0.168 2.048 3.841) 4.356 2.510 ( 0.399 0.600 4.906) 4.959 2.553 ( -0.355 2.918 1.429) 3.269 2.582 ( -1.503 2.783 -0.410) 3.189 2.586 ( 2.696 -0.040 2.203) 3.482 2.623 ( -0.179 0.837 0.356) 0.927 2.627 ( 0.197 0.129 -2.467) 2.479 2.667 ( 0.503 0.731 -3.323) 3.440 2.692 ( 0.753 -1.024 -5.450) 5.596 2.700 ( -0.580 -1.544 -3.789) 4.133 2.757 ( 1.639 0.906 -1.593) 2.458 2.782 ( -0.387 -1.477 -3.282) 3.620 2.884 ( 1.147 2.802 -0.427) 3.057 2.907 ( 0.832 0.740 -2.949) 3.152 2.940 ( 1.394 1.085 -0.208) 1.779 2.958 ( 0.365 0.734 -1.862) 2.035 2.985 ( 1.107 -1.362 0.484) 1.820 3.016 ( 0.217 -2.274 -3.073) 3.829 3.116 ( -0.878 -1.698 0.792) 2.069 3.123 ( 0.937 -2.168 0.543) 2.423 3.307 ( -0.357 1.485 1.655) 2.252 3.319 ( 2.359 1.356 0.521) 2.771 3.393 ( -0.370 -1.197 4.150) 4.335 3.416 ( 0.526 -1.365 2.813) 3.171 3.467 ( -0.469 1.743 -0.043) 1.805 3.489 ( -0.270 0.443 -1.152) 1.263 3.551 ( 0.156 -0.761 -1.037) 1.296 3.575 ( -1.521 -2.502 -1.288) 3.198 3.648 ( -0.816 0.771 1.384) 1.782 3.661 ( -1.545 -0.044 -0.588) 1.653 3.683 ( 0.115 1.890 0.726) 2.028 3.699 ( -1.399 0.056 -0.781) 1.603 3.720 ( 0.306 -1.734 1.288) 2.182 3.732 ( 0.091 -2.088 0.591) 2.171 3.826 ( 1.365 -0.526 1.057) 1.805 3.844 ( -0.342 1.099 -0.575) 1.287 3.866 ( 2.536 -3.400 1.192) 4.406 3.889 ( -0.775 -3.114 -1.501) 3.543 4.042 ( -1.605 1.877 3.713) 4.460 4.072 ( -1.339 0.026 1.158) 1.771 4.169 ( -1.541 -0.162 2.087) 2.599 4.187 ( 1.106 -0.465 0.003) 1.200 4.249 ( 0.638 1.870 0.042) 1.976 4.276 ( -0.276 0.264 -2.662) 2.689 4.304 ( -0.015 -0.699 -0.003) 0.699 4.328 ( 1.447 -1.563 -3.490) 4.089 4.441 ( -0.893 1.367 2.286) 2.809 4.473 ( 0.279 -1.964 1.761) 2.652 4.498 ( 2.192 2.321 1.886) 3.708 4.548 ( 2.412 -1.217 0.819) 2.823 4.664 ( -0.147 0.947 -3.576) 3.702 4.696 ( -2.420 -1.355 -4.970) 5.692 4.862 ( -1.525 1.194 0.812) 2.100 4.899 ( -1.637 -1.998 -2.227) 3.411 5.002 ( 0.232 0.591 0.747) 0.980 5.023 ( 1.584 -1.232 -1.138) 2.307 6.338 ( 0.974 0.947 3.766) 4.004 6.349 ( 0.850 -0.042 3.004) 3.122 6.427 ( -1.260 0.857 -3.050) 3.410 6.434 ( -0.977 0.405 -3.738) 3.885 8.145 ( 0.292 -0.122 0.547) 0.632 8.157 ( -0.323 -1.190 -0.774) 1.456 8.284 ( -1.129 -1.099 -0.157) 1.583 8.295 ( 0.693 -2.119 -1.223) 2.543 8.409 ( 0.315 0.368 0.731) 0.877 8.418 ( 0.455 -0.321 -0.165) 0.581 9.077 ( -2.079 3.471 4.672) 6.180 9.101 ( -1.565 1.793 3.342) 4.103 9.182 ( 2.783 -0.467 -2.353) 3.674 9.200 ( 2.377 -1.546 -3.128) 4.222 9.641 ( -2.782 3.637 1.475) 4.811 9.673 ( 0.615 2.406 -0.809) 2.612 9.805 ( -1.415 -1.045 0.336) 1.791 9.863 ( 1.644 -4.457 -4.671) 6.662 10.442 ( 0.040 2.518 -0.273) 2.533 10.454 ( 0.531 1.524 -1.691) 2.338 11.600 ( 0.424 2.206 5.283) 5.740 11.654 ( -0.833 -2.858 0.020) 2.977 11.841 ( -3.093 0.772 5.867) 6.678 11.889 ( 0.573 -3.248 3.913) 5.118 12.093 ( 4.866 0.941 -7.640) 9.107 12.150 ( 1.010 -4.141 -10.172) 11.029 13.214 ( -0.639 0.435 1.037) 1.293 13.238 ( 0.193 -1.801 -1.399) 2.289 13.845 ( -1.635 1.380 4.613) 5.085 13.877 ( -0.388 -1.598 1.061) 1.957 14.257 ( -1.372 1.875 0.590) 2.397 14.281 ( 1.235 -0.340 -2.170) 2.520 14.350 ( -0.590 2.467 3.555) 4.367 14.387 ( -0.599 -0.721 -0.062) 0.939 14.466 ( -1.973 2.081 2.938) 4.105 14.499 ( 1.384 0.128 2.618) 2.964 14.688 ( -0.549 2.508 1.093) 2.790 14.771 ( -0.444 1.072 0.567) 1.291 14.791 ( -0.871 -3.868 -4.471) 5.975 14.813 ( 1.146 -1.188 -0.746) 1.812 15.206 ( 2.097 1.379 0.093) 2.511 15.221 ( 1.156 0.041 -1.153) 1.633 15.322 ( -0.735 2.111 -1.399) 2.637 15.357 ( 0.778 -1.131 -4.688) 4.885 16.584 ( -1.320 0.795 3.335) 3.674 16.602 ( -1.324 -0.761 1.573) 2.192 16.735 ( 0.435 1.354 -0.611) 1.548 16.751 ( -0.007 0.153 -2.281) 2.287 16.985 ( -0.253 1.351 1.566) 2.083 17.009 ( 0.648 1.495 -0.422) 1.683 17.045 ( -0.742 -3.908 3.819) 5.514 17.102 ( 0.994 -6.940 -1.091) 7.095 ======================= Grid point 61 (36/39) ======================= q-point: ( 0.20 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( -2.318 1.274 1.097) 2.863 0.634 ( -2.075 -0.299 -0.581) 2.175 0.689 ( -2.263 4.456 -3.773) 6.261 0.721 ( 0.531 3.813 0.053) 3.850 0.761 ( -2.414 -0.338 -1.661) 2.950 0.772 ( -0.560 0.859 -0.522) 1.150 0.793 ( -1.966 3.645 1.465) 4.392 0.812 ( -1.354 1.518 1.034) 2.282 0.823 ( 1.387 1.589 1.067) 2.364 0.834 ( -1.691 -1.069 0.387) 2.038 0.871 ( -0.837 0.009 -0.957) 1.272 0.890 ( -0.794 -0.456 1.460) 1.723 0.913 ( -1.340 -0.703 -1.990) 2.500 0.931 ( -3.225 0.861 1.671) 3.732 0.939 ( 2.185 -2.126 1.810) 3.546 0.970 ( -2.117 -1.274 0.010) 2.471 1.030 ( -1.338 -2.403 2.300) 3.585 1.048 ( -0.399 -1.705 0.066) 1.753 1.074 ( 2.083 -0.348 0.113) 2.115 1.090 ( 0.892 -0.684 1.385) 1.783 1.175 ( 1.439 0.869 -2.105) 2.694 1.195 ( -1.015 0.396 0.079) 1.093 1.207 ( 1.957 -2.021 -2.655) 3.868 1.233 ( 0.853 -2.151 -4.373) 4.947 1.265 ( -1.978 -0.698 -0.208) 2.107 1.306 ( -3.218 -2.585 -1.761) 4.488 1.363 ( 1.167 1.991 0.990) 2.511 1.399 ( 0.812 -0.811 0.648) 1.318 1.431 ( -1.374 0.116 -1.744) 2.223 1.436 ( -3.451 -0.484 -1.308) 3.722 1.473 ( -0.094 0.802 -0.046) 0.809 1.496 ( -0.763 -0.454 1.066) 1.387 1.507 ( 1.243 0.525 -0.882) 1.612 1.518 ( 1.058 0.503 -0.660) 1.345 1.541 ( 0.273 1.697 2.194) 2.788 1.563 ( -0.492 -0.156 0.675) 0.850 1.613 ( -0.524 0.923 3.263) 3.431 1.635 ( -0.303 -1.004 2.188) 2.426 1.690 ( 2.352 1.732 1.152) 3.140 1.707 ( 1.381 0.407 -0.588) 1.555 1.729 ( 1.249 1.176 1.037) 2.005 1.752 ( 2.280 -0.316 -0.856) 2.455 1.784 ( -0.029 0.200 -0.544) 0.581 1.811 ( 2.015 -1.641 -4.296) 5.021 1.899 ( -0.985 1.679 4.141) 4.576 1.936 ( -2.135 -0.772 2.866) 3.656 1.998 ( 0.196 3.071 -2.667) 4.073 2.027 ( -1.697 0.039 -0.019) 1.698 2.029 ( 0.627 1.025 2.041) 2.368 2.069 ( 0.270 -1.731 -0.251) 1.769 2.132 ( 0.824 0.896 0.540) 1.332 2.158 ( 1.865 -1.140 -0.754) 2.312 2.191 ( -0.942 1.812 3.559) 4.104 2.248 ( -1.851 -2.015 0.953) 2.897 2.271 ( 2.479 0.058 1.733) 3.025 2.280 ( 2.189 -0.057 -0.090) 2.192 2.289 ( -0.963 -0.905 5.427) 5.586 2.309 ( -0.475 -1.665 3.448) 3.859 2.330 ( -0.541 0.475 -2.957) 3.043 2.356 ( 0.120 -1.296 -1.992) 2.379 2.471 ( -4.476 4.270 5.430) 8.231 2.488 ( -2.199 1.464 2.527) 3.656 2.518 ( -3.215 1.768 -1.179) 3.854 2.557 ( -2.080 1.027 -0.526) 2.379 2.600 ( 1.083 -0.866 -5.977) 6.136 2.620 ( -0.919 0.284 -1.545) 1.819 2.639 ( 2.528 -0.050 -0.563) 2.591 2.678 ( 1.406 -1.083 0.228) 1.789 2.696 ( 2.035 -1.102 -0.499) 2.367 2.721 ( 4.148 -2.083 -4.422) 6.411 2.766 ( -0.480 3.021 1.471) 3.394 2.793 ( 2.236 -0.359 -3.024) 3.778 2.886 ( 0.915 1.846 -2.531) 3.264 2.906 ( -2.425 2.086 -2.406) 4.003 2.933 ( 1.408 2.105 -1.904) 3.168 2.952 ( 0.751 -2.259 -1.253) 2.690 2.993 ( -0.214 -1.506 -1.947) 2.471 3.007 ( 0.670 -2.360 -0.662) 2.541 3.127 ( 1.476 -0.288 -0.421) 1.561 3.147 ( 1.294 -1.307 -0.267) 1.859 3.309 ( 0.180 1.674 -0.619) 1.794 3.350 ( 0.329 -1.240 -1.391) 1.892 3.367 ( -2.813 1.949 0.371) 3.442 3.421 ( -1.554 -2.430 -1.317) 3.171 3.470 ( -0.148 1.522 0.064) 1.530 3.487 ( 1.296 0.763 1.034) 1.825 3.549 ( 0.404 0.454 0.377) 0.716 3.577 ( 0.545 -2.608 2.693) 3.788 3.621 ( -3.014 1.175 3.715) 4.926 3.641 ( -0.865 -0.960 2.049) 2.422 3.667 ( -1.769 0.810 0.490) 2.006 3.699 ( 1.658 0.586 -0.274) 1.780 3.717 ( -2.043 -1.820 -0.814) 2.855 3.740 ( 0.906 -2.902 1.285) 3.301 3.839 ( 0.429 0.177 -1.690) 1.753 3.865 ( 1.190 -1.067 -0.729) 1.757 3.885 ( 2.518 -0.541 -1.828) 3.159 3.920 ( 2.723 -2.202 -0.031) 3.502 4.060 ( 0.951 1.920 3.795) 4.358 4.094 ( 1.099 -1.046 3.743) 4.039 4.149 ( -1.290 2.286 1.076) 2.837 4.204 ( 0.292 -1.169 0.495) 1.303 4.238 ( -1.059 1.418 -0.470) 1.831 4.264 ( -0.224 -0.227 -0.511) 0.602 4.290 ( -0.877 0.250 -1.488) 1.745 4.323 ( 0.540 -3.130 -3.507) 4.731 4.421 ( -1.693 2.387 1.188) 3.158 4.480 ( -0.703 -1.887 0.129) 2.018 4.503 ( -2.089 1.705 -3.554) 4.461 4.534 ( -1.023 -1.208 -4.498) 4.768 4.655 ( 0.782 0.131 -0.175) 0.812 4.690 ( 1.344 -2.454 2.524) 3.768 4.854 ( -0.218 1.458 2.988) 3.332 4.883 ( 0.152 -1.248 3.161) 3.402 5.019 ( 1.542 0.893 -1.125) 2.107 5.044 ( 1.276 -1.409 -2.066) 2.808 6.355 ( -0.828 0.721 -1.310) 1.709 6.363 ( -0.931 -0.059 -1.747) 1.980 6.408 ( 1.016 1.389 2.241) 2.825 6.423 ( 0.848 0.017 1.733) 1.929 8.132 ( -1.014 -0.571 -0.046) 1.164 8.147 ( -0.840 -1.745 0.082) 1.938 8.289 ( 1.287 -0.135 0.860) 1.554 8.317 ( 1.766 -2.524 -0.296) 3.095 8.412 ( -0.203 0.357 -0.397) 0.571 8.418 ( 0.015 -0.404 -1.080) 1.153 9.072 ( -1.472 3.208 4.183) 5.473 9.097 ( -1.104 1.384 3.361) 3.798 9.209 ( 2.100 -0.217 -5.290) 5.696 9.220 ( 2.337 -0.855 -4.924) 5.517 9.612 ( -1.577 4.211 3.592) 5.756 9.684 ( 0.310 -0.348 1.817) 1.875 9.786 ( -0.668 1.248 0.817) 1.634 9.872 ( 1.541 -4.442 -3.016) 5.586 10.438 ( 0.047 2.281 -0.535) 2.343 10.453 ( 0.209 1.072 -1.160) 1.593 11.577 ( -6.478 1.043 4.049) 7.710 11.600 ( -3.725 -0.971 -0.059) 3.850 11.773 ( -3.526 3.801 1.353) 5.358 11.889 ( -2.334 -6.916 -0.196) 7.302 12.157 ( 6.136 -0.325 -7.215) 9.476 12.183 ( 5.862 -2.459 -4.433) 7.750 13.238 ( 2.027 0.562 1.374) 2.513 13.264 ( 3.072 -1.703 -1.231) 3.722 13.860 ( 0.320 1.656 4.425) 4.735 13.897 ( 1.440 -1.920 1.911) 3.068 14.202 ( -4.847 1.012 1.075) 5.066 14.228 ( -5.715 -1.253 0.640) 5.885 14.336 ( -0.280 3.711 1.043) 3.865 14.389 ( -3.134 0.420 1.660) 3.572 14.460 ( 2.561 3.795 -0.053) 4.579 14.558 ( 1.912 -1.951 0.838) 2.857 14.689 ( -1.138 -0.004 2.378) 2.636 14.739 ( -0.005 -2.641 -1.354) 2.968 14.788 ( -0.176 2.678 1.661) 3.156 14.838 ( 2.359 -1.532 -2.376) 3.682 15.227 ( 0.381 1.266 -1.828) 2.256 15.246 ( 1.944 -0.204 -1.557) 2.499 15.301 ( -0.307 2.675 -0.527) 2.743 15.353 ( 1.783 -1.890 -3.969) 4.743 16.581 ( -1.366 0.558 3.528) 3.824 16.593 ( -0.915 -0.275 2.395) 2.579 16.746 ( 1.181 1.159 -0.424) 1.708 16.767 ( 2.133 -0.416 -0.349) 2.201 16.968 ( -1.592 1.430 0.341) 2.167 17.019 ( 0.454 1.729 -1.266) 2.190 17.034 ( -2.574 -4.716 2.908) 6.109 17.090 ( -0.827 -5.065 -2.489) 5.704 ======================= Grid point 62 (37/39) ======================= q-point: ( 0.40 0.40 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( -2.803 1.653 -0.248) 3.263 0.608 ( -0.472 -0.556 -2.004) 2.133 0.632 ( -0.427 2.950 -1.820) 3.492 0.686 ( -3.214 -0.338 -1.226) 3.456 0.715 ( -0.435 1.477 -1.015) 1.844 0.728 ( -2.774 0.128 -0.575) 2.836 0.782 ( -1.181 2.793 1.871) 3.563 0.792 ( -2.129 -0.916 0.749) 2.436 0.808 ( 0.927 0.422 -2.296) 2.512 0.837 ( -0.976 -0.256 -0.043) 1.010 0.861 ( 0.051 2.279 1.720) 2.855 0.862 ( -0.877 2.459 1.144) 2.850 0.899 ( -0.977 -0.278 0.621) 1.190 0.913 ( 0.521 -1.487 1.828) 2.413 0.950 ( -0.278 -2.937 0.947) 3.098 0.980 ( -0.060 -4.422 2.938) 5.310 1.041 ( 1.320 0.451 -0.507) 1.484 1.066 ( 1.851 -0.834 -0.102) 2.033 1.076 ( -0.195 -0.472 -2.351) 2.406 1.108 ( 0.033 -2.369 -2.352) 3.338 1.150 ( -0.635 1.539 -0.486) 1.734 1.168 ( -0.828 0.983 -1.266) 1.804 1.228 ( 0.831 -1.799 -0.161) 1.988 1.237 ( 1.383 -1.963 0.128) 2.404 1.254 ( -0.270 -1.161 0.036) 1.193 1.278 ( 1.075 -3.141 1.216) 3.536 1.360 ( -1.492 2.114 -2.780) 3.798 1.366 ( -0.933 0.374 -1.496) 1.802 1.380 ( -1.935 -0.408 -1.350) 2.394 1.403 ( -1.315 -1.309 -1.956) 2.696 1.468 ( 0.357 -0.120 0.010) 0.377 1.470 ( -0.814 0.027 -0.456) 0.933 1.522 ( -0.320 2.305 1.405) 2.718 1.545 ( -0.664 0.580 0.286) 0.926 1.555 ( 1.248 0.618 0.712) 1.564 1.572 ( 0.379 -0.565 0.705) 0.979 1.622 ( -0.799 0.809 3.673) 3.845 1.653 ( 0.282 -0.990 1.968) 2.221 1.707 ( 0.522 2.163 -0.995) 2.438 1.732 ( 0.607 0.404 0.957) 1.203 1.755 ( -0.338 -0.086 -1.436) 1.478 1.761 ( -1.107 -1.160 -0.830) 1.806 1.805 ( 2.526 1.143 1.117) 2.989 1.827 ( 2.522 -0.472 -2.207) 3.384 1.918 ( 0.332 1.404 1.877) 2.367 1.932 ( 0.450 0.743 1.828) 2.024 1.987 ( -0.636 2.087 -1.450) 2.619 2.002 ( -0.244 0.944 0.073) 0.978 2.053 ( 0.292 0.190 1.401) 1.443 2.070 ( -1.110 -2.655 3.750) 4.727 2.125 ( -1.588 1.004 -0.701) 2.006 2.166 ( 0.095 -0.833 -0.771) 1.139 2.187 ( -1.519 0.111 1.134) 1.899 2.208 ( -1.463 -1.312 -0.235) 1.979 2.278 ( -0.582 0.826 -1.292) 1.640 2.297 ( -1.013 -0.409 -0.889) 1.408 2.301 ( -0.678 0.773 3.769) 3.907 2.329 ( 0.881 -0.635 3.534) 3.697 2.372 ( 1.779 1.182 1.932) 2.880 2.380 ( 2.304 0.339 -1.199) 2.619 2.452 ( -0.909 0.048 6.638) 6.700 2.462 ( -3.130 -1.957 3.698) 5.225 2.483 ( 0.369 2.137 1.658) 2.730 2.521 ( -0.403 -0.348 0.154) 0.554 2.586 ( 0.568 2.297 -4.167) 4.792 2.624 ( 2.603 0.199 -4.437) 5.148 2.654 ( 0.166 0.872 0.411) 0.978 2.693 ( 0.160 -1.853 -1.182) 2.204 2.719 ( -0.530 1.774 -2.388) 3.022 2.743 ( 2.614 0.409 -3.563) 4.438 2.770 ( 0.185 0.098 -1.964) 1.976 2.787 ( -0.134 -1.669 -1.788) 2.449 2.858 ( -0.364 1.822 -2.713) 3.289 2.877 ( -0.407 0.571 -2.957) 3.039 2.926 ( 0.590 0.846 -1.560) 1.871 2.956 ( 0.672 -1.752 -3.400) 3.883 3.022 ( 2.405 -1.327 2.197) 3.518 3.023 ( 1.006 -1.212 1.963) 2.517 3.137 ( 0.064 0.649 -2.326) 2.415 3.155 ( -0.204 -0.269 -1.885) 1.915 3.289 ( -1.719 1.722 0.382) 2.463 3.318 ( -1.727 -0.093 -0.462) 1.790 3.345 ( 0.731 -0.550 -1.038) 1.384 3.369 ( -2.471 -3.103 -1.975) 4.432 3.468 ( 0.144 2.174 -0.155) 2.184 3.502 ( -0.743 -0.323 -0.647) 1.036 3.562 ( 0.186 1.268 2.326) 2.656 3.584 ( -0.089 -0.237 0.925) 0.959 3.627 ( -1.237 0.561 0.797) 1.575 3.635 ( -1.235 0.441 5.224) 5.386 3.661 ( -0.861 -1.184 -2.549) 2.940 3.665 ( 1.583 -0.938 0.530) 1.915 3.748 ( 1.251 -0.090 2.522) 2.817 3.773 ( 1.336 -2.761 2.330) 3.852 3.822 ( -0.167 0.667 -2.457) 2.552 3.857 ( -0.644 -2.442 -2.275) 3.399 3.940 ( 1.951 2.398 0.760) 3.183 3.960 ( 1.781 1.155 -1.389) 2.537 4.100 ( -0.020 1.709 3.716) 4.090 4.114 ( -0.574 -1.072 4.010) 4.190 4.162 ( 0.990 0.609 -0.149) 1.172 4.188 ( -1.711 -1.657 -0.746) 2.496 4.231 ( 1.246 1.181 -0.610) 1.822 4.259 ( -0.837 0.710 0.786) 1.350 4.262 ( -1.192 0.301 0.062) 1.231 4.304 ( -0.012 -4.433 -2.779) 5.232 4.402 ( -0.523 0.934 0.077) 1.073 4.444 ( -0.780 0.522 -3.111) 3.249 4.458 ( -1.904 -0.975 -0.886) 2.315 4.487 ( 0.947 -3.506 -6.246) 7.225 4.678 ( 0.566 0.966 1.814) 2.132 4.706 ( -0.232 -1.319 0.921) 1.626 4.902 ( 1.931 1.586 4.929) 5.526 4.935 ( 1.588 -1.422 5.295) 5.708 5.029 ( -0.098 0.338 -2.385) 2.411 5.038 ( 0.434 -0.490 -2.990) 3.061 6.324 ( -1.375 0.453 -0.899) 1.705 6.328 ( -0.859 0.042 -1.740) 1.941 6.452 ( 1.533 0.880 1.921) 2.610 6.456 ( 0.922 0.531 2.004) 2.269 8.122 ( -0.129 -1.210 0.357) 1.268 8.132 ( -0.469 -2.084 -0.055) 2.137 8.325 ( 1.426 -0.478 1.422) 2.070 8.344 ( 0.887 -2.104 0.413) 2.321 8.399 ( -0.493 0.402 -1.153) 1.317 8.406 ( -0.363 -0.496 -1.663) 1.773 9.076 ( -0.923 3.092 4.066) 5.191 9.103 ( -0.680 1.161 3.386) 3.643 9.193 ( 0.283 0.272 -5.671) 5.684 9.209 ( 0.324 -0.734 -5.467) 5.525 9.639 ( 1.315 4.137 4.437) 6.207 9.711 ( 0.900 0.444 1.650) 1.931 9.785 ( -0.396 0.582 1.762) 1.897 9.871 ( 0.542 -4.275 -3.173) 5.351 10.439 ( 0.245 1.523 -0.599) 1.655 10.447 ( 0.149 0.847 -1.124) 1.415 11.478 ( -5.514 3.823 4.323) 7.982 11.534 ( -1.907 -0.757 -1.710) 2.671 11.744 ( -1.053 1.421 1.907) 2.601 11.839 ( -0.887 -6.924 -3.975) 8.033 12.219 ( 3.329 -0.468 -3.523) 4.869 12.237 ( 2.941 -2.068 -4.131) 5.476 13.284 ( 1.382 0.526 1.075) 1.829 13.311 ( 2.341 -1.764 -1.794) 3.437 13.920 ( 2.672 1.680 4.847) 5.784 13.953 ( 2.031 -1.231 3.669) 4.370 14.104 ( -5.195 0.513 0.263) 5.227 14.113 ( -6.149 -0.172 1.276) 6.283 14.341 ( -0.557 2.633 1.525) 3.093 14.356 ( -0.413 2.015 0.028) 2.057 14.500 ( 1.160 0.799 0.293) 1.439 14.567 ( 0.159 -3.900 -2.788) 4.797 14.695 ( 0.529 2.545 2.373) 3.520 14.748 ( -0.371 -0.303 2.473) 2.519 14.788 ( -1.058 2.848 1.863) 3.564 14.867 ( 2.782 -2.946 -3.741) 5.515 15.215 ( -1.031 0.859 0.700) 1.514 15.238 ( -1.994 -1.170 1.071) 2.548 15.318 ( 2.667 2.784 -3.091) 4.941 15.365 ( 2.648 -1.452 -5.712) 6.461 16.582 ( -0.934 0.976 3.371) 3.632 16.597 ( -0.350 -0.016 2.245) 2.272 16.775 ( 1.397 0.697 1.223) 1.982 16.804 ( 1.487 -1.367 -0.085) 2.022 16.944 ( -0.936 0.954 0.377) 1.389 16.990 ( -1.894 -2.370 -0.738) 3.122 17.018 ( -0.453 -0.371 0.145) 0.603 17.050 ( -1.393 -2.631 -2.457) 3.860 ======================= Grid point 63 (38/39) ======================= q-point: (-0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -0.957 5.668 3.089) 6.526 0.588 ( 1.228 0.931 -1.546) 2.183 0.639 ( -0.576 -0.450 -1.269) 1.465 0.654 ( 0.792 1.630 1.680) 2.471 0.701 ( 0.887 0.334 0.183) 0.966 0.725 ( 0.903 -0.911 0.034) 1.283 0.751 ( -0.676 0.319 2.529) 2.637 0.795 ( 0.029 -1.097 2.767) 2.976 0.823 ( 0.897 1.496 -2.144) 2.764 0.830 ( 2.276 1.491 -1.363) 3.044 0.871 ( 0.309 -0.298 0.787) 0.896 0.881 ( -0.099 1.037 -1.093) 1.509 0.904 ( 2.108 -1.353 0.707) 2.603 0.937 ( 1.820 -1.361 -1.218) 2.578 0.960 ( -0.477 -0.824 3.072) 3.216 0.989 ( -0.955 -3.235 3.237) 4.675 1.043 ( 2.414 0.450 -4.574) 5.191 1.062 ( 1.163 -2.564 -1.528) 3.203 1.087 ( 0.447 -0.875 -1.591) 1.870 1.103 ( 0.667 -2.333 -3.550) 4.300 1.154 ( -0.188 0.625 -0.509) 0.828 1.162 ( 0.783 -0.270 1.018) 1.312 1.215 ( -1.507 1.117 -0.618) 1.975 1.265 ( 1.412 -2.915 -1.059) 3.407 1.276 ( 1.099 2.179 1.493) 2.861 1.302 ( -0.623 0.586 -2.651) 2.785 1.328 ( 0.883 -0.608 2.382) 2.612 1.344 ( -1.300 -1.072 -0.293) 1.711 1.359 ( 0.506 -0.934 -2.309) 2.542 1.383 ( 1.788 -1.262 0.811) 2.334 1.454 ( -1.443 1.990 0.399) 2.491 1.470 ( -0.323 -0.223 -0.420) 0.575 1.506 ( -2.848 1.859 3.027) 4.553 1.532 ( -1.518 0.639 1.623) 2.312 1.550 ( -1.052 1.153 1.360) 2.070 1.581 ( -0.258 -1.504 0.699) 1.678 1.636 ( -1.133 1.399 2.723) 3.264 1.668 ( -0.015 -0.831 2.624) 2.752 1.691 ( 0.350 2.102 -1.758) 2.762 1.733 ( 0.402 0.649 -2.664) 2.771 1.747 ( 0.231 -0.233 -1.028) 1.079 1.765 ( 1.490 -3.465 -0.374) 3.790 1.828 ( 0.136 1.737 -1.080) 2.050 1.842 ( -0.907 0.436 -2.123) 2.349 1.923 ( -1.585 1.984 1.847) 3.140 1.944 ( 0.040 0.432 1.347) 1.415 1.979 ( 0.528 0.574 0.115) 0.788 1.998 ( 0.391 -0.334 -0.798) 0.949 2.065 ( -1.023 0.263 1.835) 2.117 2.082 ( -0.734 0.951 4.840) 4.987 2.103 ( -0.189 0.299 0.214) 0.413 2.152 ( -1.328 -1.496 0.243) 2.015 2.161 ( -0.929 -0.016 1.036) 1.391 2.196 ( -0.101 -2.022 0.644) 2.124 2.269 ( 0.109 0.668 0.352) 0.763 2.278 ( -0.196 -0.448 -1.182) 1.279 2.310 ( -1.577 0.619 3.643) 4.018 2.344 ( -1.344 -2.065 2.592) 3.576 2.363 ( -1.259 2.523 1.117) 3.032 2.418 ( 0.999 -1.092 -2.720) 3.097 2.442 ( -2.213 1.290 6.535) 7.019 2.472 ( -0.473 -0.275 1.713) 1.798 2.513 ( 0.840 0.963 1.821) 2.225 2.544 ( -0.952 -1.444 2.980) 3.446 2.565 ( 1.162 1.888 -4.202) 4.751 2.599 ( -0.160 -0.883 -3.974) 4.075 2.674 ( -0.220 1.236 -0.444) 1.331 2.694 ( 1.119 0.419 -1.956) 2.292 2.716 ( 2.515 1.795 -0.557) 3.139 2.737 ( 1.827 2.290 -6.738) 7.347 2.778 ( 1.151 -1.271 -1.315) 2.161 2.787 ( 1.984 -1.854 -3.382) 4.337 2.841 ( -1.128 2.600 -0.961) 2.993 2.860 ( 0.924 0.954 -1.195) 1.787 2.924 ( -0.042 -0.184 -0.851) 0.872 2.945 ( 0.624 -1.228 -3.272) 3.550 3.045 ( -1.247 -0.661 1.140) 1.814 3.069 ( 0.824 -2.334 1.497) 2.893 3.103 ( -2.438 0.969 -2.294) 3.486 3.125 ( 0.484 -0.864 -0.345) 1.049 3.278 ( -1.310 1.985 2.447) 3.412 3.295 ( -0.540 0.083 0.661) 0.858 3.325 ( -0.929 -1.833 0.991) 2.282 3.365 ( 1.725 -3.341 -1.042) 3.902 3.478 ( -0.490 1.072 -0.705) 1.373 3.480 ( 0.817 0.818 0.999) 1.528 3.578 ( -0.563 0.578 1.024) 1.303 3.587 ( -0.551 0.609 -0.021) 0.822 3.608 ( 0.655 0.863 1.315) 1.703 3.646 ( 1.421 -1.792 0.910) 2.462 3.668 ( 0.639 1.279 -0.078) 1.432 3.689 ( 0.514 -0.564 -0.381) 0.854 3.765 ( -0.990 0.865 2.190) 2.554 3.794 ( 0.121 -1.044 -1.443) 1.785 3.817 ( -0.915 -1.385 -0.722) 1.810 3.825 ( -0.009 -2.673 -0.085) 2.674 3.925 ( -2.931 3.608 0.843) 4.724 3.971 ( -0.894 -0.029 -1.091) 1.411 4.100 ( -2.440 0.939 3.776) 4.593 4.141 ( -0.601 -2.173 3.557) 4.211 4.156 ( 0.115 0.733 1.115) 1.339 4.160 ( -0.156 1.426 -2.912) 3.246 4.232 ( -0.973 0.522 -0.406) 1.177 4.262 ( -0.132 -1.420 1.949) 2.415 4.271 ( 3.298 -0.661 -1.233) 3.583 4.303 ( 1.030 -3.099 -0.887) 3.384 4.389 ( -0.874 0.022 0.822) 1.200 4.409 ( -1.956 -1.250 -0.251) 2.335 4.447 ( 2.688 1.420 -2.981) 4.258 4.497 ( 2.770 -2.779 -4.354) 5.861 4.693 ( -0.212 0.977 1.168) 1.537 4.714 ( 1.434 -0.699 -0.621) 1.712 4.961 ( 0.373 0.909 3.977) 4.097 4.980 ( -0.720 0.171 0.601) 0.953 4.992 ( -0.158 0.082 -0.914) 0.931 5.018 ( -0.658 -1.454 -3.596) 3.934 6.301 ( -0.986 0.687 1.070) 1.609 6.312 ( -0.424 -0.297 0.374) 0.639 6.473 ( 0.305 1.159 -0.198) 1.215 6.482 ( 0.901 0.347 -0.647) 1.162 8.123 ( -0.044 -1.020 0.255) 1.052 8.137 ( 0.991 -2.269 -0.403) 2.509 8.345 ( -0.776 -1.431 0.017) 1.628 8.349 ( -0.294 -1.799 0.130) 1.828 8.384 ( -0.349 0.535 -0.300) 0.705 8.393 ( 0.370 -0.090 -0.607) 0.716 9.085 ( -1.214 3.251 4.419) 5.619 9.111 ( -0.971 1.350 3.548) 3.919 9.162 ( -0.045 0.130 -3.586) 3.589 9.181 ( 0.276 -1.128 -3.620) 3.802 9.684 ( 0.130 3.414 2.350) 4.146 9.711 ( -0.465 4.106 -2.152) 4.659 9.799 ( -0.025 -1.674 2.772) 3.238 9.869 ( 2.043 -4.831 -4.101) 6.658 10.434 ( -0.083 1.947 -0.299) 1.972 10.451 ( 0.978 0.449 -1.526) 1.867 11.455 ( -0.218 4.929 5.334) 7.266 11.532 ( 2.789 -1.187 -0.848) 3.148 11.754 ( 0.213 -0.678 3.382) 3.456 11.816 ( 1.142 -5.524 -3.579) 6.681 12.211 ( -1.502 0.745 -3.363) 3.758 12.252 ( 1.362 -3.081 -4.815) 5.876 13.288 ( -1.564 0.369 0.630) 1.726 13.314 ( -0.603 -2.021 -2.153) 3.014 13.931 ( -6.053 1.804 4.226) 7.600 13.956 ( -3.634 -0.468 2.816) 4.621 14.089 ( 4.453 1.534 1.785) 5.037 14.119 ( 5.671 -1.130 0.864) 5.846 14.332 ( -1.037 2.480 1.149) 2.924 14.367 ( 1.038 0.532 0.605) 1.314 14.501 ( -1.492 0.060 0.913) 1.751 14.547 ( -0.250 -2.925 -2.870) 4.105 14.729 ( 0.953 2.234 3.211) 4.026 14.740 ( -0.867 5.416 -1.693) 5.741 14.782 ( -1.572 0.098 4.395) 4.669 14.882 ( 1.748 -4.989 -5.582) 7.688 15.203 ( -1.786 -0.019 2.094) 2.752 15.205 ( -1.899 -0.363 2.619) 3.255 15.340 ( 1.829 2.331 -3.773) 4.797 15.375 ( 2.720 -0.871 -6.657) 7.244 16.587 ( -0.880 1.263 3.007) 3.378 16.606 ( -0.067 -0.035 1.525) 1.526 16.791 ( -1.110 0.319 0.335) 1.203 16.809 ( -0.271 -0.698 -1.165) 1.385 16.943 ( -0.169 0.227 1.418) 1.446 16.974 ( 1.213 -2.579 -0.483) 2.891 17.013 ( -0.523 -0.365 0.262) 0.689 17.030 ( 0.879 -2.068 0.173) 2.254 ======================= Grid point 64 (39/39) ======================= q-point: (-0.20 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 1.592 7.333 5.088) 9.066 0.638 ( 3.541 -0.568 -0.218) 3.593 0.648 ( 1.675 1.118 0.036) 2.014 0.672 ( -0.671 5.629 4.793) 7.423 0.733 ( 0.878 -2.789 1.540) 3.304 0.742 ( 2.406 -1.391 -0.210) 2.788 0.797 ( 1.610 0.748 1.640) 2.416 0.830 ( 1.148 1.617 1.509) 2.492 0.833 ( 1.553 -1.543 0.649) 2.283 0.858 ( 1.110 0.678 -1.981) 2.370 0.875 ( 1.251 1.451 -0.848) 2.096 0.884 ( 0.618 2.356 -1.933) 3.109 0.923 ( -0.057 -1.042 -1.296) 1.663 0.950 ( -0.881 -1.608 -0.286) 1.856 0.972 ( 2.081 -2.206 0.239) 3.042 0.988 ( -0.382 -1.861 -0.890) 2.098 1.048 ( -0.916 0.803 -1.832) 2.200 1.069 ( -0.495 -0.291 -2.571) 2.634 1.102 ( 1.603 -1.076 -0.861) 2.114 1.116 ( 3.022 -1.206 -1.019) 3.409 1.144 ( -0.141 0.370 0.371) 0.542 1.177 ( 0.582 -1.565 -2.213) 2.772 1.209 ( -0.257 0.583 -0.257) 0.687 1.229 ( -1.551 -1.147 -1.802) 2.640 1.252 ( -0.156 -0.206 0.079) 0.270 1.317 ( 1.350 -3.528 -1.383) 4.023 1.358 ( 1.481 3.190 4.662) 5.840 1.369 ( -0.277 2.161 0.677) 2.282 1.403 ( 1.739 -0.463 0.142) 1.805 1.409 ( 2.484 -0.580 1.334) 2.879 1.445 ( 1.341 0.692 0.982) 1.800 1.460 ( -0.353 0.610 2.106) 2.220 1.483 ( -1.290 0.123 2.134) 2.497 1.502 ( -2.131 0.217 0.080) 2.144 1.546 ( -0.629 1.365 1.114) 1.871 1.577 ( -0.655 -1.443 1.111) 1.935 1.620 ( -1.868 2.411 3.779) 4.857 1.671 ( -1.012 -1.773 2.160) 2.972 1.697 ( -0.129 1.773 -2.857) 3.365 1.724 ( -0.929 0.444 -0.698) 1.244 1.740 ( 0.796 0.215 -3.280) 3.382 1.772 ( -1.337 -0.920 -2.394) 2.892 1.774 ( -2.807 0.164 -1.098) 3.019 1.811 ( 0.593 -2.434 -2.143) 3.297 1.914 ( -0.918 3.767 3.775) 5.412 1.974 ( -0.278 -1.557 2.355) 2.836 1.986 ( 1.507 0.812 -2.171) 2.765 1.994 ( -0.556 0.495 1.595) 1.760 2.055 ( -0.338 0.454 -1.404) 1.514 2.068 ( -1.056 -0.242 0.860) 1.383 2.116 ( -1.090 1.113 4.195) 4.475 2.132 ( -0.630 -0.615 1.065) 1.382 2.183 ( 0.179 -0.098 2.467) 2.475 2.204 ( -0.387 -2.064 2.930) 3.605 2.262 ( -1.393 0.284 0.403) 1.478 2.278 ( -0.075 -0.659 0.672) 0.944 2.289 ( -2.091 0.631 1.813) 2.839 2.321 ( -1.438 -1.523 1.771) 2.743 2.359 ( 0.408 1.039 -0.285) 1.152 2.404 ( -0.372 -2.472 -1.274) 2.806 2.452 ( 0.194 1.933 2.683) 3.312 2.476 ( 0.424 -0.495 -0.019) 0.652 2.517 ( 0.473 1.590 1.800) 2.448 2.539 ( 0.218 -0.173 2.754) 2.768 2.585 ( 0.803 0.711 -0.249) 1.101 2.608 ( 2.220 -1.392 -1.605) 3.073 2.667 ( -1.131 3.312 0.476) 3.532 2.683 ( 1.961 2.531 -7.591) 8.239 2.720 ( -0.947 -0.618 -2.093) 2.378 2.734 ( 0.925 -1.495 -4.952) 5.255 2.764 ( -1.992 3.622 -2.258) 4.710 2.813 ( 1.163 0.267 -2.175) 2.481 2.850 ( 1.615 1.032 2.009) 2.776 2.883 ( 3.190 0.670 -0.702) 3.334 2.920 ( 0.377 0.505 -0.566) 0.847 2.945 ( 0.331 -4.200 -1.584) 4.501 3.000 ( -1.678 1.644 -1.812) 2.966 3.036 ( -0.790 -0.920 -3.276) 3.493 3.105 ( 0.315 -1.478 2.148) 2.626 3.133 ( -0.808 -2.400 0.867) 2.676 3.281 ( 0.446 2.521 2.004) 3.252 3.298 ( -0.323 0.766 3.161) 3.269 3.347 ( 1.166 -1.528 2.957) 3.527 3.394 ( 1.076 -3.941 1.540) 4.366 3.471 ( 0.053 1.652 -0.322) 1.684 3.502 ( 0.040 -0.741 0.244) 0.781 3.561 ( -0.332 2.700 -1.175) 2.964 3.586 ( 0.035 -0.410 0.921) 1.009 3.648 ( 1.052 -0.664 0.585) 1.374 3.660 ( 0.546 0.610 -0.535) 0.978 3.682 ( 0.977 1.167 0.384) 1.569 3.700 ( 1.124 -0.605 0.578) 1.401 3.731 ( -2.819 0.274 -2.671) 3.893 3.772 ( -1.869 -2.682 -2.217) 3.950 3.797 ( 0.413 -1.569 2.335) 2.843 3.835 ( -0.253 -3.646 1.347) 3.895 3.872 ( -2.425 2.576 0.183) 3.543 3.923 ( -2.588 -1.945 -0.233) 3.246 4.067 ( -3.088 2.338 2.932) 4.858 4.112 ( -2.819 -0.012 0.877) 2.953 4.161 ( 1.177 0.475 -0.698) 1.448 4.179 ( -0.733 -1.613 3.691) 4.094 4.231 ( 0.867 1.504 -0.305) 1.763 4.275 ( 0.657 -1.912 0.821) 2.182 4.308 ( 1.475 0.086 -2.950) 3.299 4.320 ( 1.364 -0.594 -2.910) 3.268 4.395 ( 1.586 0.798 2.160) 2.796 4.423 ( 1.748 -0.475 4.731) 5.066 4.488 ( 2.843 -0.727 -0.894) 3.068 4.503 ( -0.031 -2.059 -2.480) 3.224 4.689 ( 0.044 2.488 -1.951) 3.162 4.738 ( 1.232 -1.513 -2.509) 3.178 4.908 ( -2.731 2.177 -3.060) 4.643 4.958 ( -2.071 -2.010 -4.146) 5.052 4.996 ( -0.391 -0.133 2.894) 2.923 5.009 ( 0.407 -0.725 0.111) 0.839 6.305 ( 0.063 0.899 2.876) 3.014 6.319 ( 0.250 -0.401 2.341) 2.389 6.463 ( -0.420 1.247 -2.520) 2.843 6.474 ( -0.487 0.286 -2.924) 2.978 8.129 ( 0.675 -0.116 0.131) 0.697 8.155 ( 1.022 -2.228 -0.572) 2.517 8.313 ( -1.462 -1.286 -1.574) 2.504 8.321 ( -1.956 -1.609 -0.730) 2.636 8.394 ( 0.523 0.465 1.318) 1.492 8.405 ( 0.722 -0.364 0.323) 0.871 9.085 ( -1.916 3.560 4.619) 6.138 9.110 ( -1.565 1.811 3.353) 4.119 9.156 ( 1.225 -0.263 -1.606) 2.037 9.179 ( 1.427 -1.886 -2.140) 3.189 9.674 ( -0.711 2.939 -0.608) 3.084 9.684 ( -1.357 3.949 -1.137) 4.327 9.813 ( 0.252 -1.256 0.442) 1.355 9.874 ( 1.092 -4.819 -4.647) 6.783 10.437 ( 0.500 2.563 -0.327) 2.632 10.456 ( 0.593 0.885 -1.726) 2.028 11.524 ( 2.875 4.447 5.972) 7.981 11.611 ( 4.597 -2.934 0.639) 5.491 11.794 ( 1.866 -0.857 2.925) 3.574 11.842 ( 2.233 -4.519 2.029) 5.433 12.135 ( -2.813 2.870 -5.752) 7.017 12.217 ( -0.975 -4.654 -6.830) 8.322 13.245 ( -2.787 0.399 0.449) 2.851 13.271 ( -2.085 -2.056 -1.853) 3.465 13.863 ( -3.737 1.754 4.435) 6.059 13.899 ( -2.753 -1.326 1.129) 3.258 14.210 ( 5.602 1.553 1.480) 5.999 14.230 ( 4.704 -0.447 -0.050) 4.725 14.323 ( -0.476 3.337 1.507) 3.693 14.404 ( 1.971 -1.833 1.727) 3.198 14.459 ( -3.026 1.747 0.263) 3.504 14.520 ( -2.260 -2.257 1.831) 3.681 14.707 ( -0.756 6.364 -2.740) 6.970 14.760 ( -0.109 1.709 3.344) 3.757 14.789 ( 0.336 -0.573 1.623) 1.753 14.854 ( -0.580 -5.943 -6.219) 8.622 15.185 ( -0.600 1.166 1.652) 2.110 15.207 ( -0.034 -0.797 1.737) 1.911 15.339 ( 0.621 2.420 -3.312) 4.149 15.374 ( 1.407 -0.804 -5.925) 6.142 16.587 ( -1.029 1.242 2.695) 3.141 16.611 ( -0.472 -0.611 1.316) 1.526 16.753 ( -1.579 1.357 -1.386) 2.501 16.782 ( -1.348 -0.675 -1.938) 2.456 16.960 ( 1.053 1.129 1.479) 2.138 17.005 ( 0.699 1.098 -0.097) 1.305 17.018 ( 0.464 -3.217 3.511) 4.785 17.069 ( 2.314 -5.734 0.649) 6.217 =================== 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 3/21000 10.0 9.943 13.785 16.299 0.000 1.379 0.000 3/21000 20.0 2.609 3.491 4.309 0.000 0.232 0.000 3/21000 30.0 1.391 1.802 2.319 0.000 0.086 0.000 3/21000 40.0 0.933 1.185 1.569 0.000 0.041 0.000 3/21000 50.0 0.700 0.879 1.185 0.000 0.023 0.000 3/21000 60.0 0.561 0.700 0.955 0.000 0.014 0.000 3/21000 70.0 0.469 0.583 0.803 0.000 0.009 0.000 3/21000 80.0 0.404 0.501 0.695 0.000 0.006 0.000 3/21000 90.0 0.356 0.441 0.614 0.000 0.004 0.000 3/21000 100.0 0.319 0.394 0.551 0.000 0.002 0.000 3/21000 110.0 0.289 0.357 0.501 0.000 0.001 0.000 3/21000 120.0 0.265 0.327 0.460 0.000 0.000 0.000 3/21000 130.0 0.244 0.302 0.426 0.000 -0.000 0.000 3/21000 140.0 0.227 0.281 0.397 0.000 -0.001 0.000 3/21000 150.0 0.212 0.263 0.372 0.000 -0.001 0.000 3/21000 160.0 0.200 0.247 0.350 0.000 -0.002 0.000 3/21000 170.0 0.188 0.233 0.331 0.000 -0.002 0.000 3/21000 180.0 0.178 0.220 0.314 0.000 -0.002 0.000 3/21000 190.0 0.169 0.209 0.298 0.000 -0.003 0.000 3/21000 200.0 0.161 0.199 0.284 0.000 -0.003 0.000 3/21000 210.0 0.154 0.190 0.272 0.000 -0.003 0.000 3/21000 220.0 0.148 0.182 0.261 0.000 -0.003 0.000 3/21000 230.0 0.141 0.175 0.250 0.000 -0.003 0.000 3/21000 240.0 0.136 0.168 0.240 0.000 -0.003 0.000 3/21000 250.0 0.131 0.161 0.231 0.000 -0.003 0.000 3/21000 260.0 0.126 0.155 0.223 0.000 -0.003 0.000 3/21000 270.0 0.122 0.150 0.216 0.000 -0.003 0.000 3/21000 280.0 0.117 0.145 0.208 0.000 -0.003 0.000 3/21000 290.0 0.114 0.140 0.202 0.000 -0.003 0.000 3/21000 300.0 0.110 0.136 0.195 0.000 -0.003 0.000 3/21000 310.0 0.107 0.131 0.189 0.000 -0.003 0.000 3/21000 320.0 0.103 0.128 0.184 0.000 -0.003 0.000 3/21000 330.0 0.100 0.124 0.179 0.000 -0.003 0.000 3/21000 340.0 0.098 0.120 0.174 0.000 -0.003 0.000 3/21000 350.0 0.095 0.117 0.169 0.000 -0.003 0.000 3/21000 360.0 0.092 0.114 0.165 0.000 -0.003 0.000 3/21000 370.0 0.090 0.111 0.160 0.000 -0.003 0.000 3/21000 380.0 0.088 0.108 0.156 0.000 -0.003 0.000 3/21000 390.0 0.085 0.105 0.153 0.000 -0.003 0.000 3/21000 400.0 0.083 0.103 0.149 0.000 -0.003 0.000 3/21000 410.0 0.081 0.100 0.145 0.000 -0.003 0.000 3/21000 420.0 0.080 0.098 0.142 0.000 -0.003 0.000 3/21000 430.0 0.078 0.096 0.139 0.000 -0.003 0.000 3/21000 440.0 0.076 0.094 0.136 0.000 -0.003 0.000 3/21000 450.0 0.074 0.092 0.133 0.000 -0.003 0.000 3/21000 460.0 0.073 0.090 0.130 0.000 -0.003 0.000 3/21000 470.0 0.071 0.088 0.128 0.000 -0.003 0.000 3/21000 480.0 0.070 0.086 0.125 0.000 -0.003 0.000 3/21000 490.0 0.069 0.085 0.123 0.000 -0.003 0.000 3/21000 500.0 0.067 0.083 0.120 0.000 -0.003 0.000 3/21000 510.0 0.066 0.081 0.118 0.000 -0.002 0.000 3/21000 520.0 0.065 0.080 0.116 0.000 -0.002 0.000 3/21000 530.0 0.063 0.078 0.114 0.000 -0.002 0.000 3/21000 540.0 0.062 0.077 0.112 0.000 -0.002 0.000 3/21000 550.0 0.061 0.076 0.110 0.000 -0.002 0.000 3/21000 560.0 0.060 0.074 0.108 0.000 -0.002 0.000 3/21000 570.0 0.059 0.073 0.106 0.000 -0.002 0.000 3/21000 580.0 0.058 0.072 0.104 0.000 -0.002 0.000 3/21000 590.0 0.057 0.070 0.102 0.000 -0.002 0.000 3/21000 600.0 0.056 0.069 0.101 0.000 -0.002 0.000 3/21000 610.0 0.055 0.068 0.099 0.000 -0.002 0.000 3/21000 620.0 0.054 0.067 0.098 0.000 -0.002 0.000 3/21000 630.0 0.054 0.066 0.096 0.000 -0.002 0.000 3/21000 640.0 0.053 0.065 0.095 0.000 -0.002 0.000 3/21000 650.0 0.052 0.064 0.093 0.000 -0.002 0.000 3/21000 660.0 0.051 0.063 0.092 0.000 -0.002 0.000 3/21000 670.0 0.050 0.062 0.090 0.000 -0.002 0.000 3/21000 680.0 0.050 0.061 0.089 0.000 -0.002 0.000 3/21000 690.0 0.049 0.060 0.088 0.000 -0.002 0.000 3/21000 700.0 0.048 0.060 0.087 0.000 -0.002 0.000 3/21000 710.0 0.048 0.059 0.085 0.000 -0.002 0.000 3/21000 720.0 0.047 0.058 0.084 0.000 -0.002 0.000 3/21000 730.0 0.046 0.057 0.083 0.000 -0.002 0.000 3/21000 740.0 0.046 0.056 0.082 0.000 -0.002 0.000 3/21000 750.0 0.045 0.056 0.081 0.000 -0.002 0.000 3/21000 760.0 0.045 0.055 0.080 0.000 -0.002 0.000 3/21000 770.0 0.044 0.054 0.079 0.000 -0.002 0.000 3/21000 780.0 0.043 0.054 0.078 0.000 -0.002 0.000 3/21000 790.0 0.043 0.053 0.077 0.000 -0.002 0.000 3/21000 800.0 0.042 0.052 0.076 0.000 -0.002 0.000 3/21000 810.0 0.042 0.052 0.075 0.000 -0.002 0.000 3/21000 820.0 0.041 0.051 0.074 0.000 -0.002 0.000 3/21000 830.0 0.041 0.050 0.073 0.000 -0.002 0.000 3/21000 840.0 0.040 0.050 0.072 0.000 -0.002 0.000 3/21000 850.0 0.040 0.049 0.072 0.000 -0.002 0.000 3/21000 860.0 0.039 0.049 0.071 0.000 -0.002 0.000 3/21000 870.0 0.039 0.048 0.070 0.000 -0.002 0.000 3/21000 880.0 0.039 0.048 0.069 0.000 -0.002 0.000 3/21000 890.0 0.038 0.047 0.068 0.000 -0.002 0.000 3/21000 900.0 0.038 0.046 0.068 0.000 -0.002 0.000 3/21000 910.0 0.037 0.046 0.067 0.000 -0.002 0.000 3/21000 920.0 0.037 0.045 0.066 0.000 -0.002 0.000 3/21000 930.0 0.036 0.045 0.065 0.000 -0.002 0.000 3/21000 940.0 0.036 0.045 0.065 0.000 -0.002 0.000 3/21000 950.0 0.036 0.044 0.064 0.000 -0.001 0.000 3/21000 960.0 0.035 0.044 0.063 0.000 -0.001 0.000 3/21000 970.0 0.035 0.043 0.063 0.000 -0.001 0.000 3/21000 980.0 0.035 0.043 0.062 0.000 -0.001 0.000 3/21000 990.0 0.034 0.042 0.062 0.000 -0.001 0.000 3/21000 1000.0 0.034 0.042 0.061 0.000 -0.001 0.000 3/21000 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:21:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|