----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:27:33]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.730287521096518 0.000000000000000 0.000000000000000 b 0.000000000000000 7.379091450000000 0.000000000000000 c -4.191798991523070 0.000000000000000 10.941798406126047 Atomic positions (fractional): *1 Pb 0.24042982026295 0.37238919178157 0.49284027964029 207.200 2 Pb 0.75957017973705 0.87238919178157 0.00715972035971 207.200 3 Pb 0.75957017973705 0.62761080821843 0.50715972035971 207.200 4 Pb 0.24042982026295 0.12761080821843 0.99284027964029 207.200 *5 Cs 0.16038282579800 0.60908849679305 0.08436834902439 132.905 6 Cs 0.83961717420200 0.10908849679305 0.41563165097561 132.905 7 Cs 0.83961717420200 0.39091150320695 0.91563165097561 132.905 8 Cs 0.16038282579800 0.89091150320695 0.58436834902439 132.905 *9 Cs 0.42500626169274 0.31513805436677 0.29357807131114 132.905 10 Cs 0.57499373830726 0.81513805436677 0.20642192868886 132.905 11 Cs 0.57499373830726 0.68486194563323 0.70642192868886 132.905 12 Cs 0.42500626169274 0.18486194563323 0.79357807131114 132.905 *13 Cs 0.05930118357263 0.08361191165127 0.20032232367400 132.905 14 Cs 0.94069881642737 0.58361191165127 0.29967767632600 132.905 15 Cs 0.94069881642737 0.91638808834873 0.79967767632600 132.905 16 Cs 0.05930118357263 0.41638808834873 0.70032232367400 132.905 *17 Cs 0.63017385574350 0.33399544815786 0.10873121930198 132.905 18 Cs 0.36982614425650 0.83399544815786 0.39126878069802 132.905 19 Cs 0.36982614425650 0.66600455184214 0.89126878069802 132.905 20 Cs 0.63017385574350 0.16600455184214 0.60873121930198 132.905 *21 O 0.36445176808311 0.15879156571886 0.51626973716860 15.999 22 O 0.63554823191689 0.65879156571886 0.98373026283140 15.999 23 O 0.63554823191689 0.84120843428114 0.48373026283140 15.999 24 O 0.36445176808311 0.34120843428114 0.01626973716860 15.999 *25 O 0.06972136754251 0.26295744687957 0.47187122681316 15.999 26 O 0.93027863245749 0.76295744687957 0.02812877318684 15.999 27 O 0.93027863245749 0.73704255312043 0.52812877318684 15.999 28 O 0.06972136754251 0.23704255312043 0.97187122681316 15.999 *29 O 0.31001609002678 0.53457198249522 0.65001907136184 15.999 30 O 0.68998390997322 0.03457198249522 0.84998092863816 15.999 31 O 0.68998390997322 0.46542801750478 0.34998092863816 15.999 32 O 0.31001609002678 0.96542801750478 0.15001907136184 15.999 *33 O 0.21550972907816 0.51110621910904 0.33001389172264 15.999 34 O 0.78449027092184 0.01110621910904 0.16998610827736 15.999 35 O 0.78449027092184 0.48889378089096 0.66998610827736 15.999 36 O 0.21550972907816 0.98889378089096 0.83001389172264 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.730287521096518 0.000000000000000 0.000000000000000 b 0.000000000000000 7.379091450000000 0.000000000000000 c -4.191798991523070 0.000000000000000 10.941798406126047 Atomic positions (fractional): *1 Pb 0.24042982026295 0.37238919178157 0.49284027964029 207.200 > 1 2 Pb 0.75957017973705 0.87238919178157 0.00715972035971 207.200 > 2 3 Pb 0.75957017973705 0.62761080821843 0.50715972035971 207.200 > 3 4 Pb 0.24042982026295 0.12761080821843 0.99284027964029 207.200 > 4 *5 Cs 0.16038282579800 0.60908849679305 0.08436834902439 132.905 > 5 6 Cs 0.83961717420200 0.10908849679305 0.41563165097561 132.905 > 6 7 Cs 0.83961717420200 0.39091150320695 0.91563165097561 132.905 > 7 8 Cs 0.16038282579800 0.89091150320695 0.58436834902439 132.905 > 8 *9 Cs 0.42500626169274 0.31513805436677 0.29357807131114 132.905 > 9 10 Cs 0.57499373830726 0.81513805436677 0.20642192868886 132.905 > 10 11 Cs 0.57499373830726 0.68486194563323 0.70642192868886 132.905 > 11 12 Cs 0.42500626169274 0.18486194563323 0.79357807131114 132.905 > 12 *13 Cs 0.05930118357263 0.08361191165127 0.20032232367400 132.905 > 13 14 Cs 0.94069881642737 0.58361191165127 0.29967767632600 132.905 > 14 15 Cs 0.94069881642737 0.91638808834873 0.79967767632600 132.905 > 15 16 Cs 0.05930118357263 0.41638808834873 0.70032232367400 132.905 > 16 *17 Cs 0.63017385574350 0.33399544815786 0.10873121930198 132.905 > 17 18 Cs 0.36982614425650 0.83399544815786 0.39126878069802 132.905 > 18 19 Cs 0.36982614425650 0.66600455184214 0.89126878069802 132.905 > 19 20 Cs 0.63017385574350 0.16600455184214 0.60873121930198 132.905 > 20 *21 O 0.36445176808311 0.15879156571886 0.51626973716860 15.999 > 21 22 O 0.63554823191689 0.65879156571886 0.98373026283140 15.999 > 22 23 O 0.63554823191689 0.84120843428114 0.48373026283140 15.999 > 23 24 O 0.36445176808311 0.34120843428114 0.01626973716860 15.999 > 24 *25 O 0.06972136754251 0.26295744687957 0.47187122681316 15.999 > 25 26 O 0.93027863245749 0.76295744687957 0.02812877318684 15.999 > 26 27 O 0.93027863245749 0.73704255312043 0.52812877318684 15.999 > 27 28 O 0.06972136754251 0.23704255312043 0.97187122681316 15.999 > 28 *29 O 0.31001609002678 0.53457198249522 0.65001907136184 15.999 > 29 30 O 0.68998390997322 0.03457198249522 0.84998092863816 15.999 > 30 31 O 0.68998390997322 0.46542801750478 0.34998092863816 15.999 > 31 32 O 0.31001609002678 0.96542801750478 0.15001907136184 15.999 > 32 *33 O 0.21550972907816 0.51110621910904 0.33001389172264 15.999 > 33 34 O 0.78449027092184 0.01110621910904 0.16998610827736 15.999 > 34 35 O 0.78449027092184 0.48889378089096 0.66998610827736 15.999 > 35 36 O 0.21550972907816 0.98889378089096 0.83001389172264 15.999 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.730287521096518 0.000000000000000 0.000000000000000 b 0.000000000000000 14.758182900000000 0.000000000000000 c -8.383597983046140 0.000000000000000 21.883596812252094 Atomic positions (fractional): *1 Pb 0.24042982026295 0.18619459589079 0.24642013982014 207.200 > 1 2 Pb 0.24042982026295 0.68619459589079 0.24642013982014 207.200 > 1 3 Pb 0.24042982026295 0.18619459589079 0.74642013982014 207.200 > 1 4 Pb 0.24042982026295 0.68619459589079 0.74642013982014 207.200 > 1 5 Pb 0.75957017973705 0.43619459589079 0.00357986017986 207.200 > 2 6 Pb 0.75957017973705 0.93619459589079 0.00357986017986 207.200 > 2 7 Pb 0.75957017973705 0.43619459589079 0.50357986017986 207.200 > 2 8 Pb 0.75957017973705 0.93619459589079 0.50357986017986 207.200 > 2 9 Pb 0.75957017973705 0.31380540410921 0.25357986017986 207.200 > 3 10 Pb 0.75957017973705 0.81380540410921 0.25357986017986 207.200 > 3 11 Pb 0.75957017973705 0.31380540410921 0.75357986017986 207.200 > 3 12 Pb 0.75957017973705 0.81380540410921 0.75357986017986 207.200 > 3 13 Pb 0.24042982026295 0.06380540410921 0.49642013982014 207.200 > 4 14 Pb 0.24042982026295 0.56380540410921 0.49642013982014 207.200 > 4 15 Pb 0.24042982026295 0.06380540410921 0.99642013982014 207.200 > 4 16 Pb 0.24042982026295 0.56380540410921 0.99642013982014 207.200 > 4 *17 Cs 0.16038282579800 0.30454424839652 0.04218417451220 132.905 > 5 18 Cs 0.16038282579800 0.80454424839652 0.04218417451220 132.905 > 5 19 Cs 0.16038282579800 0.30454424839652 0.54218417451220 132.905 > 5 20 Cs 0.16038282579800 0.80454424839652 0.54218417451220 132.905 > 5 21 Cs 0.83961717420200 0.05454424839652 0.20781582548780 132.905 > 6 22 Cs 0.83961717420200 0.55454424839652 0.20781582548780 132.905 > 6 23 Cs 0.83961717420200 0.05454424839652 0.70781582548780 132.905 > 6 24 Cs 0.83961717420200 0.55454424839652 0.70781582548780 132.905 > 6 25 Cs 0.83961717420200 0.19545575160348 0.45781582548780 132.905 > 7 26 Cs 0.83961717420200 0.69545575160348 0.45781582548780 132.905 > 7 27 Cs 0.83961717420200 0.19545575160348 0.95781582548780 132.905 > 7 28 Cs 0.83961717420200 0.69545575160348 0.95781582548780 132.905 > 7 29 Cs 0.16038282579800 0.44545575160348 0.29218417451220 132.905 > 8 30 Cs 0.16038282579800 0.94545575160348 0.29218417451220 132.905 > 8 31 Cs 0.16038282579800 0.44545575160348 0.79218417451220 132.905 > 8 32 Cs 0.16038282579800 0.94545575160348 0.79218417451220 132.905 > 8 *33 Cs 0.42500626169274 0.15756902718339 0.14678903565557 132.905 > 9 34 Cs 0.42500626169274 0.65756902718339 0.14678903565557 132.905 > 9 35 Cs 0.42500626169274 0.15756902718339 0.64678903565557 132.905 > 9 36 Cs 0.42500626169274 0.65756902718339 0.64678903565557 132.905 > 9 37 Cs 0.57499373830726 0.40756902718339 0.10321096434443 132.905 > 10 38 Cs 0.57499373830726 0.90756902718339 0.10321096434443 132.905 > 10 39 Cs 0.57499373830726 0.40756902718339 0.60321096434443 132.905 > 10 40 Cs 0.57499373830726 0.90756902718339 0.60321096434443 132.905 > 10 41 Cs 0.57499373830726 0.34243097281661 0.35321096434443 132.905 > 11 42 Cs 0.57499373830726 0.84243097281661 0.35321096434443 132.905 > 11 43 Cs 0.57499373830726 0.34243097281661 0.85321096434443 132.905 > 11 44 Cs 0.57499373830726 0.84243097281661 0.85321096434443 132.905 > 11 45 Cs 0.42500626169274 0.09243097281661 0.39678903565557 132.905 > 12 46 Cs 0.42500626169274 0.59243097281661 0.39678903565557 132.905 > 12 47 Cs 0.42500626169274 0.09243097281661 0.89678903565557 132.905 > 12 48 Cs 0.42500626169274 0.59243097281661 0.89678903565557 132.905 > 12 *49 Cs 0.05930118357263 0.04180595582563 0.10016116183700 132.905 > 13 50 Cs 0.05930118357263 0.54180595582563 0.10016116183700 132.905 > 13 51 Cs 0.05930118357263 0.04180595582563 0.60016116183700 132.905 > 13 52 Cs 0.05930118357263 0.54180595582563 0.60016116183700 132.905 > 13 53 Cs 0.94069881642737 0.29180595582563 0.14983883816300 132.905 > 14 54 Cs 0.94069881642737 0.79180595582563 0.14983883816300 132.905 > 14 55 Cs 0.94069881642737 0.29180595582563 0.64983883816300 132.905 > 14 56 Cs 0.94069881642737 0.79180595582563 0.64983883816300 132.905 > 14 57 Cs 0.94069881642737 0.45819404417437 0.39983883816300 132.905 > 15 58 Cs 0.94069881642737 0.95819404417437 0.39983883816300 132.905 > 15 59 Cs 0.94069881642737 0.45819404417437 0.89983883816300 132.905 > 15 60 Cs 0.94069881642737 0.95819404417437 0.89983883816300 132.905 > 15 61 Cs 0.05930118357263 0.20819404417437 0.35016116183700 132.905 > 16 62 Cs 0.05930118357263 0.70819404417437 0.35016116183700 132.905 > 16 63 Cs 0.05930118357263 0.20819404417437 0.85016116183700 132.905 > 16 64 Cs 0.05930118357263 0.70819404417437 0.85016116183700 132.905 > 16 *65 Cs 0.63017385574350 0.16699772407893 0.05436560965099 132.905 > 17 66 Cs 0.63017385574350 0.66699772407893 0.05436560965099 132.905 > 17 67 Cs 0.63017385574350 0.16699772407893 0.55436560965099 132.905 > 17 68 Cs 0.63017385574350 0.66699772407893 0.55436560965099 132.905 > 17 69 Cs 0.36982614425650 0.41699772407893 0.19563439034901 132.905 > 18 70 Cs 0.36982614425650 0.91699772407893 0.19563439034901 132.905 > 18 71 Cs 0.36982614425650 0.41699772407893 0.69563439034901 132.905 > 18 72 Cs 0.36982614425650 0.91699772407893 0.69563439034901 132.905 > 18 73 Cs 0.36982614425650 0.33300227592107 0.44563439034901 132.905 > 19 74 Cs 0.36982614425650 0.83300227592107 0.44563439034901 132.905 > 19 75 Cs 0.36982614425650 0.33300227592107 0.94563439034901 132.905 > 19 76 Cs 0.36982614425650 0.83300227592107 0.94563439034901 132.905 > 19 77 Cs 0.63017385574350 0.08300227592107 0.30436560965099 132.905 > 20 78 Cs 0.63017385574350 0.58300227592107 0.30436560965099 132.905 > 20 79 Cs 0.63017385574350 0.08300227592107 0.80436560965099 132.905 > 20 80 Cs 0.63017385574350 0.58300227592107 0.80436560965099 132.905 > 20 *81 O 0.36445176808311 0.07939578285943 0.25813486858430 15.999 > 21 82 O 0.36445176808311 0.57939578285943 0.25813486858430 15.999 > 21 83 O 0.36445176808311 0.07939578285943 0.75813486858430 15.999 > 21 84 O 0.36445176808311 0.57939578285943 0.75813486858430 15.999 > 21 85 O 0.63554823191689 0.32939578285943 0.49186513141570 15.999 > 22 86 O 0.63554823191689 0.82939578285943 0.49186513141570 15.999 > 22 87 O 0.63554823191689 0.32939578285943 0.99186513141570 15.999 > 22 88 O 0.63554823191689 0.82939578285943 0.99186513141570 15.999 > 22 89 O 0.63554823191689 0.42060421714057 0.24186513141570 15.999 > 23 90 O 0.63554823191689 0.92060421714057 0.24186513141570 15.999 > 23 91 O 0.63554823191689 0.42060421714057 0.74186513141570 15.999 > 23 92 O 0.63554823191689 0.92060421714057 0.74186513141570 15.999 > 23 93 O 0.36445176808311 0.17060421714057 0.00813486858430 15.999 > 24 94 O 0.36445176808311 0.67060421714057 0.00813486858430 15.999 > 24 95 O 0.36445176808311 0.17060421714057 0.50813486858430 15.999 > 24 96 O 0.36445176808311 0.67060421714057 0.50813486858430 15.999 > 24 *97 O 0.06972136754251 0.13147872343979 0.23593561340658 15.999 > 25 98 O 0.06972136754251 0.63147872343978 0.23593561340658 15.999 > 25 99 O 0.06972136754251 0.13147872343979 0.73593561340658 15.999 > 25 100 O 0.06972136754251 0.63147872343978 0.73593561340658 15.999 > 25 101 O 0.93027863245749 0.38147872343979 0.01406438659342 15.999 > 26 102 O 0.93027863245749 0.88147872343978 0.01406438659342 15.999 > 26 103 O 0.93027863245749 0.38147872343979 0.51406438659342 15.999 > 26 104 O 0.93027863245749 0.88147872343978 0.51406438659342 15.999 > 26 105 O 0.93027863245749 0.36852127656021 0.26406438659342 15.999 > 27 106 O 0.93027863245749 0.86852127656022 0.26406438659342 15.999 > 27 107 O 0.93027863245749 0.36852127656021 0.76406438659342 15.999 > 27 108 O 0.93027863245749 0.86852127656022 0.76406438659342 15.999 > 27 109 O 0.06972136754251 0.11852127656021 0.48593561340658 15.999 > 28 110 O 0.06972136754251 0.61852127656022 0.48593561340658 15.999 > 28 111 O 0.06972136754251 0.11852127656021 0.98593561340658 15.999 > 28 112 O 0.06972136754251 0.61852127656022 0.98593561340658 15.999 > 28 *113 O 0.31001609002678 0.26728599124761 0.32500953568092 15.999 > 29 114 O 0.31001609002678 0.76728599124761 0.32500953568092 15.999 > 29 115 O 0.31001609002678 0.26728599124761 0.82500953568092 15.999 > 29 116 O 0.31001609002678 0.76728599124761 0.82500953568092 15.999 > 29 117 O 0.68998390997322 0.01728599124761 0.42499046431908 15.999 > 30 118 O 0.68998390997322 0.51728599124761 0.42499046431908 15.999 > 30 119 O 0.68998390997322 0.01728599124761 0.92499046431908 15.999 > 30 120 O 0.68998390997322 0.51728599124761 0.92499046431908 15.999 > 30 121 O 0.68998390997322 0.23271400875239 0.17499046431908 15.999 > 31 122 O 0.68998390997322 0.73271400875239 0.17499046431908 15.999 > 31 123 O 0.68998390997322 0.23271400875239 0.67499046431908 15.999 > 31 124 O 0.68998390997322 0.73271400875239 0.67499046431908 15.999 > 31 125 O 0.31001609002678 0.48271400875239 0.07500953568092 15.999 > 32 126 O 0.31001609002678 0.98271400875239 0.07500953568092 15.999 > 32 127 O 0.31001609002678 0.48271400875239 0.57500953568092 15.999 > 32 128 O 0.31001609002678 0.98271400875239 0.57500953568092 15.999 > 32 *129 O 0.21550972907816 0.25555310955452 0.16500694586132 15.999 > 33 130 O 0.21550972907816 0.75555310955452 0.16500694586132 15.999 > 33 131 O 0.21550972907816 0.25555310955452 0.66500694586132 15.999 > 33 132 O 0.21550972907816 0.75555310955452 0.66500694586132 15.999 > 33 133 O 0.78449027092184 0.00555310955452 0.08499305413868 15.999 > 34 134 O 0.78449027092184 0.50555310955452 0.08499305413868 15.999 > 34 135 O 0.78449027092184 0.00555310955452 0.58499305413868 15.999 > 34 136 O 0.78449027092184 0.50555310955452 0.58499305413868 15.999 > 34 137 O 0.78449027092184 0.24444689044548 0.33499305413868 15.999 > 35 138 O 0.78449027092184 0.74444689044548 0.33499305413868 15.999 > 35 139 O 0.78449027092184 0.24444689044548 0.83499305413868 15.999 > 35 140 O 0.78449027092184 0.74444689044548 0.83499305413868 15.999 > 35 141 O 0.21550972907816 0.49444689044548 0.41500694586132 15.999 > 36 142 O 0.21550972907816 0.99444689044548 0.41500694586132 15.999 > 36 143 O 0.21550972907816 0.49444689044548 0.91500694586132 15.999 > 36 144 O 0.21550972907816 0.99444689044548 0.91500694586132 15.999 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5956757 0.0000000 -0.0123516 0.0000000 3.5616109 0.0000000 -0.0123542 0.0000000 3.6994305 -------------------------- Born effective charges -------------------------- 1 Pb 2.8352548 -0.0504996 -0.0307776 -0.0666254 2.8593515 -0.0980911 -0.0312692 -0.0113469 2.9821780 2 Pb 2.8352548 0.0504996 -0.0307776 0.0666254 2.8593515 0.0980911 -0.0312692 0.0113469 2.9821780 3 Pb 2.8352548 -0.0504996 -0.0307776 -0.0666254 2.8593515 -0.0980911 -0.0312692 -0.0113469 2.9821780 4 Pb 2.8352548 0.0504996 -0.0307776 0.0666254 2.8593515 0.0980911 -0.0312692 0.0113469 2.9821780 5 Cs 1.2715518 -0.1499538 0.0052403 -0.0867617 1.5299379 0.0009540 0.0270443 -0.0652223 1.2524446 6 Cs 1.2715518 0.1499538 0.0052403 0.0867617 1.5299379 -0.0009540 0.0270443 0.0652223 1.2524446 7 Cs 1.2715518 -0.1499538 0.0052403 -0.0867617 1.5299379 0.0009540 0.0270443 -0.0652223 1.2524446 8 Cs 1.2715518 0.1499538 0.0052403 0.0867617 1.5299379 -0.0009540 0.0270443 0.0652223 1.2524446 9 Cs 1.4303521 0.0571383 -0.0869503 0.0950793 1.1041056 0.1022077 -0.0905492 0.1588258 1.4246282 10 Cs 1.4303521 -0.0571383 -0.0869503 -0.0950793 1.1041056 -0.1022077 -0.0905492 -0.1588258 1.4246282 11 Cs 1.4303521 0.0571383 -0.0869503 0.0950793 1.1041056 0.1022077 -0.0905492 0.1588258 1.4246282 12 Cs 1.4303521 -0.0571383 -0.0869503 -0.0950793 1.1041056 -0.1022077 -0.0905492 -0.1588258 1.4246282 13 Cs 1.3693223 0.2253132 -0.1163129 0.1846958 1.1067780 0.1770251 -0.0613289 0.2028583 1.4186051 14 Cs 1.3693223 -0.2253132 -0.1163129 -0.1846958 1.1067780 -0.1770251 -0.0613289 -0.2028583 1.4186051 15 Cs 1.3693223 0.2253132 -0.1163129 0.1846958 1.1067780 0.1770251 -0.0613289 0.2028583 1.4186051 16 Cs 1.3693223 -0.2253132 -0.1163129 -0.1846958 1.1067780 -0.1770251 -0.0613289 -0.2028583 1.4186051 17 Cs 1.2554580 -0.0914580 0.0889859 -0.0963708 1.4781915 -0.0320773 0.0442465 0.0083306 1.3076143 18 Cs 1.2554580 0.0914580 0.0889859 0.0963708 1.4781915 0.0320773 0.0442465 -0.0083306 1.3076143 19 Cs 1.2554580 -0.0914580 0.0889859 -0.0963708 1.4781915 -0.0320773 0.0442465 0.0083306 1.3076143 20 Cs 1.2554580 0.0914580 0.0889859 0.0963708 1.4781915 0.0320773 0.0442465 -0.0083306 1.3076143 21 O -2.2077054 0.5418379 0.0579889 0.5801389 -2.1731675 0.0663300 0.0055355 0.0080369 -1.8307875 22 O -2.2077054 -0.5418379 0.0579889 -0.5801389 -2.1731675 -0.0663300 0.0055355 -0.0080369 -1.8307875 23 O -2.2077054 0.5418379 0.0579889 0.5801389 -2.1731675 0.0663300 0.0055355 0.0080369 -1.8307875 24 O -2.2077054 -0.5418379 0.0579889 -0.5801389 -2.1731675 -0.0663300 0.0055355 -0.0080369 -1.8307875 25 O -2.4758110 -0.3251934 -0.0380187 -0.3456820 -1.8500947 0.0132663 -0.0756528 -0.0201904 -1.7532488 26 O -2.4758110 0.3251934 -0.0380187 0.3456820 -1.8500947 -0.0132663 -0.0756528 0.0201904 -1.7532488 27 O -2.4758110 -0.3251934 -0.0380187 -0.3456820 -1.8500947 0.0132663 -0.0756528 -0.0201904 -1.7532488 28 O -2.4758110 0.3251934 -0.0380187 0.3456820 -1.8500947 -0.0132663 -0.0756528 0.0201904 -1.7532488 29 O -1.6563659 -0.0313878 -0.1094872 -0.0130166 -2.1014248 -0.5147676 -0.1023390 -0.4629853 -2.4353909 30 O -1.6563659 0.0313878 -0.1094872 0.0130166 -2.1014248 0.5147676 -0.1023390 0.4629853 -2.4353909 31 O -1.6563659 -0.0313878 -0.1094872 -0.0130166 -2.1014248 -0.5147676 -0.1023390 -0.4629853 -2.4353909 32 O -1.6563659 0.0313878 -0.1094872 0.0130166 -2.1014248 0.5147676 -0.1023390 0.4629853 -2.4353909 33 O -1.8220568 -0.1157903 0.2293317 -0.1888188 -1.9536776 0.5277556 0.2843127 0.4266552 -2.3660431 34 O -1.8220568 0.1157903 0.2293317 0.1888188 -1.9536776 -0.5277556 0.2843127 -0.4266552 -2.3660431 35 O -1.8220568 -0.1157903 0.2293317 -0.1888188 -1.9536776 0.5277556 0.2843127 0.4266552 -2.3660431 36 O -1.8220568 0.1157903 0.2293317 0.1888188 -1.9536776 -0.5277556 0.2843127 -0.4266552 -2.3660431 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5940 Number of blocks in projector: 5940 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: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5940, 5860), data: False |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 282), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 282), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 1120 - Time: 2.094 Solver_block: 200 / 1120 - Time: 3.729 Solver_block: 300 / 1120 - Time: 3.268 Solver_block: 400 / 1120 - Time: 3.531 Solver_block: 500 / 1120 - Time: 1.897 Solver_block: 600 / 1120 - Time: 2.173 Solver_block: 700 / 1120 - Time: 3.016 Solver_block: 800 / 1120 - Time: 3.084 Solver_block: 900 / 1120 - Time: 3.668 Solver_block: 1000 / 1120 - Time: 2.200 Solver_block: 1100 / 1120 - Time: 2.980 Solver_block: 1120 / 1120 - Time: 0.522 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 33.835 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yz) -0.00000000 (yz) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5940 Number of blocks in projector: 5940 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: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 684 / 684 (1) 175 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5940, 5860), data: False |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 282), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 282), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yz) -0.00000000 (yz) 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 10:29:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:29:31]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.730287521096518 0.000000000000000 0.000000000000000 b 0.000000000000000 7.379091450000000 0.000000000000000 c -4.191798991523070 0.000000000000000 10.941798406126047 Atomic positions (fractional): 1 Pb 0.24042982026295 0.37238919178157 0.49284027964029 207.200 2 Pb 0.75957017973705 0.87238919178157 0.00715972035971 207.200 3 Pb 0.75957017973705 0.62761080821843 0.50715972035971 207.200 4 Pb 0.24042982026295 0.12761080821843 0.99284027964029 207.200 5 Cs 0.16038282579800 0.60908849679305 0.08436834902439 132.905 6 Cs 0.83961717420200 0.10908849679305 0.41563165097561 132.905 7 Cs 0.83961717420200 0.39091150320695 0.91563165097561 132.905 8 Cs 0.16038282579800 0.89091150320695 0.58436834902439 132.905 9 Cs 0.42500626169274 0.31513805436677 0.29357807131114 132.905 10 Cs 0.57499373830726 0.81513805436677 0.20642192868886 132.905 11 Cs 0.57499373830726 0.68486194563323 0.70642192868886 132.905 12 Cs 0.42500626169274 0.18486194563323 0.79357807131114 132.905 13 Cs 0.05930118357263 0.08361191165127 0.20032232367400 132.905 14 Cs 0.94069881642737 0.58361191165127 0.29967767632600 132.905 15 Cs 0.94069881642737 0.91638808834873 0.79967767632600 132.905 16 Cs 0.05930118357263 0.41638808834873 0.70032232367400 132.905 17 Cs 0.63017385574350 0.33399544815786 0.10873121930198 132.905 18 Cs 0.36982614425650 0.83399544815786 0.39126878069802 132.905 19 Cs 0.36982614425650 0.66600455184214 0.89126878069802 132.905 20 Cs 0.63017385574350 0.16600455184214 0.60873121930198 132.905 21 O 0.36445176808311 0.15879156571886 0.51626973716860 15.999 22 O 0.63554823191689 0.65879156571886 0.98373026283140 15.999 23 O 0.63554823191689 0.84120843428114 0.48373026283140 15.999 24 O 0.36445176808311 0.34120843428114 0.01626973716860 15.999 25 O 0.06972136754251 0.26295744687957 0.47187122681316 15.999 26 O 0.93027863245749 0.76295744687957 0.02812877318684 15.999 27 O 0.93027863245749 0.73704255312043 0.52812877318684 15.999 28 O 0.06972136754251 0.23704255312043 0.97187122681316 15.999 29 O 0.31001609002678 0.53457198249522 0.65001907136184 15.999 30 O 0.68998390997322 0.03457198249522 0.84998092863816 15.999 31 O 0.68998390997322 0.46542801750478 0.34998092863816 15.999 32 O 0.31001609002678 0.96542801750478 0.15001907136184 15.999 33 O 0.21550972907816 0.51110621910904 0.33001389172264 15.999 34 O 0.78449027092184 0.01110621910904 0.16998610827736 15.999 35 O 0.78449027092184 0.48889378089096 0.66998610827736 15.999 36 O 0.21550972907816 0.98889378089096 0.83001389172264 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.730287521096518 0.000000000000000 0.000000000000000 b 0.000000000000000 14.758182900000000 0.000000000000000 c -8.383597983046140 0.000000000000000 21.883596812252094 Atomic positions (fractional): 1 Pb 0.24042982026295 0.18619459589079 0.24642013982014 207.200 > 1 2 Pb 0.24042982026295 0.68619459589079 0.24642013982014 207.200 > 1 3 Pb 0.24042982026295 0.18619459589079 0.74642013982014 207.200 > 1 4 Pb 0.24042982026295 0.68619459589079 0.74642013982014 207.200 > 1 5 Pb 0.75957017973705 0.43619459589079 0.00357986017986 207.200 > 5 6 Pb 0.75957017973705 0.93619459589079 0.00357986017986 207.200 > 5 7 Pb 0.75957017973705 0.43619459589079 0.50357986017986 207.200 > 5 8 Pb 0.75957017973705 0.93619459589079 0.50357986017986 207.200 > 5 9 Pb 0.75957017973705 0.31380540410921 0.25357986017986 207.200 > 9 10 Pb 0.75957017973705 0.81380540410921 0.25357986017986 207.200 > 9 11 Pb 0.75957017973705 0.31380540410921 0.75357986017986 207.200 > 9 12 Pb 0.75957017973705 0.81380540410921 0.75357986017986 207.200 > 9 13 Pb 0.24042982026295 0.06380540410921 0.49642013982014 207.200 > 13 14 Pb 0.24042982026295 0.56380540410921 0.49642013982014 207.200 > 13 15 Pb 0.24042982026295 0.06380540410921 0.99642013982014 207.200 > 13 16 Pb 0.24042982026295 0.56380540410921 0.99642013982014 207.200 > 13 17 Cs 0.16038282579800 0.30454424839652 0.04218417451220 132.905 > 17 18 Cs 0.16038282579800 0.80454424839652 0.04218417451220 132.905 > 17 19 Cs 0.16038282579800 0.30454424839652 0.54218417451220 132.905 > 17 20 Cs 0.16038282579800 0.80454424839652 0.54218417451220 132.905 > 17 21 Cs 0.83961717420200 0.05454424839652 0.20781582548780 132.905 > 21 22 Cs 0.83961717420200 0.55454424839652 0.20781582548780 132.905 > 21 23 Cs 0.83961717420200 0.05454424839652 0.70781582548780 132.905 > 21 24 Cs 0.83961717420200 0.55454424839652 0.70781582548780 132.905 > 21 25 Cs 0.83961717420200 0.19545575160348 0.45781582548780 132.905 > 25 26 Cs 0.83961717420200 0.69545575160348 0.45781582548780 132.905 > 25 27 Cs 0.83961717420200 0.19545575160348 0.95781582548780 132.905 > 25 28 Cs 0.83961717420200 0.69545575160348 0.95781582548780 132.905 > 25 29 Cs 0.16038282579800 0.44545575160348 0.29218417451220 132.905 > 29 30 Cs 0.16038282579800 0.94545575160348 0.29218417451220 132.905 > 29 31 Cs 0.16038282579800 0.44545575160348 0.79218417451220 132.905 > 29 32 Cs 0.16038282579800 0.94545575160348 0.79218417451220 132.905 > 29 33 Cs 0.42500626169274 0.15756902718339 0.14678903565557 132.905 > 33 34 Cs 0.42500626169274 0.65756902718339 0.14678903565557 132.905 > 33 35 Cs 0.42500626169274 0.15756902718339 0.64678903565557 132.905 > 33 36 Cs 0.42500626169274 0.65756902718339 0.64678903565557 132.905 > 33 37 Cs 0.57499373830726 0.40756902718339 0.10321096434443 132.905 > 37 38 Cs 0.57499373830726 0.90756902718339 0.10321096434443 132.905 > 37 39 Cs 0.57499373830726 0.40756902718339 0.60321096434443 132.905 > 37 40 Cs 0.57499373830726 0.90756902718339 0.60321096434443 132.905 > 37 41 Cs 0.57499373830726 0.34243097281661 0.35321096434443 132.905 > 41 42 Cs 0.57499373830726 0.84243097281661 0.35321096434443 132.905 > 41 43 Cs 0.57499373830726 0.34243097281661 0.85321096434443 132.905 > 41 44 Cs 0.57499373830726 0.84243097281661 0.85321096434443 132.905 > 41 45 Cs 0.42500626169274 0.09243097281661 0.39678903565557 132.905 > 45 46 Cs 0.42500626169274 0.59243097281661 0.39678903565557 132.905 > 45 47 Cs 0.42500626169274 0.09243097281661 0.89678903565557 132.905 > 45 48 Cs 0.42500626169274 0.59243097281661 0.89678903565557 132.905 > 45 49 Cs 0.05930118357263 0.04180595582563 0.10016116183700 132.905 > 49 50 Cs 0.05930118357263 0.54180595582563 0.10016116183700 132.905 > 49 51 Cs 0.05930118357263 0.04180595582563 0.60016116183700 132.905 > 49 52 Cs 0.05930118357263 0.54180595582563 0.60016116183700 132.905 > 49 53 Cs 0.94069881642737 0.29180595582563 0.14983883816300 132.905 > 53 54 Cs 0.94069881642737 0.79180595582563 0.14983883816300 132.905 > 53 55 Cs 0.94069881642737 0.29180595582563 0.64983883816300 132.905 > 53 56 Cs 0.94069881642737 0.79180595582563 0.64983883816300 132.905 > 53 57 Cs 0.94069881642737 0.45819404417437 0.39983883816300 132.905 > 57 58 Cs 0.94069881642737 0.95819404417437 0.39983883816300 132.905 > 57 59 Cs 0.94069881642737 0.45819404417437 0.89983883816300 132.905 > 57 60 Cs 0.94069881642737 0.95819404417437 0.89983883816300 132.905 > 57 61 Cs 0.05930118357263 0.20819404417437 0.35016116183700 132.905 > 61 62 Cs 0.05930118357263 0.70819404417437 0.35016116183700 132.905 > 61 63 Cs 0.05930118357263 0.20819404417437 0.85016116183700 132.905 > 61 64 Cs 0.05930118357263 0.70819404417437 0.85016116183700 132.905 > 61 65 Cs 0.63017385574350 0.16699772407893 0.05436560965099 132.905 > 65 66 Cs 0.63017385574350 0.66699772407893 0.05436560965099 132.905 > 65 67 Cs 0.63017385574350 0.16699772407893 0.55436560965099 132.905 > 65 68 Cs 0.63017385574350 0.66699772407893 0.55436560965099 132.905 > 65 69 Cs 0.36982614425650 0.41699772407893 0.19563439034901 132.905 > 69 70 Cs 0.36982614425650 0.91699772407893 0.19563439034901 132.905 > 69 71 Cs 0.36982614425650 0.41699772407893 0.69563439034901 132.905 > 69 72 Cs 0.36982614425650 0.91699772407893 0.69563439034901 132.905 > 69 73 Cs 0.36982614425650 0.33300227592107 0.44563439034901 132.905 > 73 74 Cs 0.36982614425650 0.83300227592107 0.44563439034901 132.905 > 73 75 Cs 0.36982614425650 0.33300227592107 0.94563439034901 132.905 > 73 76 Cs 0.36982614425650 0.83300227592107 0.94563439034901 132.905 > 73 77 Cs 0.63017385574350 0.08300227592107 0.30436560965099 132.905 > 77 78 Cs 0.63017385574350 0.58300227592107 0.30436560965099 132.905 > 77 79 Cs 0.63017385574350 0.08300227592107 0.80436560965099 132.905 > 77 80 Cs 0.63017385574350 0.58300227592107 0.80436560965099 132.905 > 77 81 O 0.36445176808311 0.07939578285943 0.25813486858430 15.999 > 81 82 O 0.36445176808311 0.57939578285943 0.25813486858430 15.999 > 81 83 O 0.36445176808311 0.07939578285943 0.75813486858430 15.999 > 81 84 O 0.36445176808311 0.57939578285943 0.75813486858430 15.999 > 81 85 O 0.63554823191689 0.32939578285943 0.49186513141570 15.999 > 85 86 O 0.63554823191689 0.82939578285943 0.49186513141570 15.999 > 85 87 O 0.63554823191689 0.32939578285943 0.99186513141570 15.999 > 85 88 O 0.63554823191689 0.82939578285943 0.99186513141570 15.999 > 85 89 O 0.63554823191689 0.42060421714057 0.24186513141570 15.999 > 89 90 O 0.63554823191689 0.92060421714057 0.24186513141570 15.999 > 89 91 O 0.63554823191689 0.42060421714057 0.74186513141570 15.999 > 89 92 O 0.63554823191689 0.92060421714057 0.74186513141570 15.999 > 89 93 O 0.36445176808311 0.17060421714057 0.00813486858430 15.999 > 93 94 O 0.36445176808311 0.67060421714057 0.00813486858430 15.999 > 93 95 O 0.36445176808311 0.17060421714057 0.50813486858430 15.999 > 93 96 O 0.36445176808311 0.67060421714057 0.50813486858430 15.999 > 93 97 O 0.06972136754251 0.13147872343979 0.23593561340658 15.999 > 97 98 O 0.06972136754251 0.63147872343978 0.23593561340658 15.999 > 97 99 O 0.06972136754251 0.13147872343979 0.73593561340658 15.999 > 97 100 O 0.06972136754251 0.63147872343978 0.73593561340658 15.999 > 97 101 O 0.93027863245749 0.38147872343979 0.01406438659342 15.999 > 101 102 O 0.93027863245749 0.88147872343978 0.01406438659342 15.999 > 101 103 O 0.93027863245749 0.38147872343979 0.51406438659342 15.999 > 101 104 O 0.93027863245749 0.88147872343978 0.51406438659342 15.999 > 101 105 O 0.93027863245749 0.36852127656021 0.26406438659342 15.999 > 105 106 O 0.93027863245749 0.86852127656022 0.26406438659342 15.999 > 105 107 O 0.93027863245749 0.36852127656021 0.76406438659342 15.999 > 105 108 O 0.93027863245749 0.86852127656022 0.76406438659342 15.999 > 105 109 O 0.06972136754251 0.11852127656021 0.48593561340658 15.999 > 109 110 O 0.06972136754251 0.61852127656022 0.48593561340658 15.999 > 109 111 O 0.06972136754251 0.11852127656021 0.98593561340658 15.999 > 109 112 O 0.06972136754251 0.61852127656022 0.98593561340658 15.999 > 109 113 O 0.31001609002678 0.26728599124761 0.32500953568092 15.999 > 113 114 O 0.31001609002678 0.76728599124761 0.32500953568092 15.999 > 113 115 O 0.31001609002678 0.26728599124761 0.82500953568092 15.999 > 113 116 O 0.31001609002678 0.76728599124761 0.82500953568092 15.999 > 113 117 O 0.68998390997322 0.01728599124761 0.42499046431908 15.999 > 117 118 O 0.68998390997322 0.51728599124761 0.42499046431908 15.999 > 117 119 O 0.68998390997322 0.01728599124761 0.92499046431908 15.999 > 117 120 O 0.68998390997322 0.51728599124761 0.92499046431908 15.999 > 117 121 O 0.68998390997322 0.23271400875239 0.17499046431908 15.999 > 121 122 O 0.68998390997322 0.73271400875239 0.17499046431908 15.999 > 121 123 O 0.68998390997322 0.23271400875239 0.67499046431908 15.999 > 121 124 O 0.68998390997322 0.73271400875239 0.67499046431908 15.999 > 121 125 O 0.31001609002678 0.48271400875239 0.07500953568092 15.999 > 125 126 O 0.31001609002678 0.98271400875239 0.07500953568092 15.999 > 125 127 O 0.31001609002678 0.48271400875239 0.57500953568092 15.999 > 125 128 O 0.31001609002678 0.98271400875239 0.57500953568092 15.999 > 125 129 O 0.21550972907816 0.25555310955452 0.16500694586132 15.999 > 129 130 O 0.21550972907816 0.75555310955452 0.16500694586132 15.999 > 129 131 O 0.21550972907816 0.25555310955452 0.66500694586132 15.999 > 129 132 O 0.21550972907816 0.75555310955452 0.66500694586132 15.999 > 129 133 O 0.78449027092184 0.00555310955452 0.08499305413868 15.999 > 133 134 O 0.78449027092184 0.50555310955452 0.08499305413868 15.999 > 133 135 O 0.78449027092184 0.00555310955452 0.58499305413868 15.999 > 133 136 O 0.78449027092184 0.50555310955452 0.58499305413868 15.999 > 133 137 O 0.78449027092184 0.24444689044548 0.33499305413868 15.999 > 137 138 O 0.78449027092184 0.74444689044548 0.33499305413868 15.999 > 137 139 O 0.78449027092184 0.24444689044548 0.83499305413868 15.999 > 137 140 O 0.78449027092184 0.74444689044548 0.83499305413868 15.999 > 137 141 O 0.21550972907816 0.49444689044548 0.41500694586132 15.999 > 141 142 O 0.21550972907816 0.99444689044548 0.41500694586132 15.999 > 141 143 O 0.21550972907816 0.49444689044548 0.91500694586132 15.999 > 141 144 O 0.21550972907816 0.99444689044548 0.91500694586132 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5956757 0.0000000 -0.0123516 0.0000000 3.5616109 0.0000000 -0.0123542 0.0000000 3.6994305 -------------------------- Born effective charges -------------------------- 1 Pb 2.8352548 -0.0504996 -0.0307776 -0.0666254 2.8593515 -0.0980911 -0.0312692 -0.0113469 2.9821780 2 Pb 2.8352548 0.0504996 -0.0307776 0.0666254 2.8593515 0.0980911 -0.0312692 0.0113469 2.9821780 3 Pb 2.8352548 -0.0504996 -0.0307776 -0.0666254 2.8593515 -0.0980911 -0.0312692 -0.0113469 2.9821780 4 Pb 2.8352548 0.0504996 -0.0307776 0.0666254 2.8593515 0.0980911 -0.0312692 0.0113469 2.9821780 5 Cs 1.2715518 -0.1499538 0.0052403 -0.0867617 1.5299379 0.0009540 0.0270443 -0.0652223 1.2524446 6 Cs 1.2715518 0.1499538 0.0052403 0.0867617 1.5299379 -0.0009540 0.0270443 0.0652223 1.2524446 7 Cs 1.2715518 -0.1499538 0.0052403 -0.0867617 1.5299379 0.0009540 0.0270443 -0.0652223 1.2524446 8 Cs 1.2715518 0.1499538 0.0052403 0.0867617 1.5299379 -0.0009540 0.0270443 0.0652223 1.2524446 9 Cs 1.4303521 0.0571383 -0.0869503 0.0950793 1.1041056 0.1022077 -0.0905492 0.1588258 1.4246282 10 Cs 1.4303521 -0.0571383 -0.0869503 -0.0950793 1.1041056 -0.1022077 -0.0905492 -0.1588258 1.4246282 11 Cs 1.4303521 0.0571383 -0.0869503 0.0950793 1.1041056 0.1022077 -0.0905492 0.1588258 1.4246282 12 Cs 1.4303521 -0.0571383 -0.0869503 -0.0950793 1.1041056 -0.1022077 -0.0905492 -0.1588258 1.4246282 13 Cs 1.3693223 0.2253132 -0.1163129 0.1846958 1.1067780 0.1770251 -0.0613289 0.2028583 1.4186051 14 Cs 1.3693223 -0.2253132 -0.1163129 -0.1846958 1.1067780 -0.1770251 -0.0613289 -0.2028583 1.4186051 15 Cs 1.3693223 0.2253132 -0.1163129 0.1846958 1.1067780 0.1770251 -0.0613289 0.2028583 1.4186051 16 Cs 1.3693223 -0.2253132 -0.1163129 -0.1846958 1.1067780 -0.1770251 -0.0613289 -0.2028583 1.4186051 17 Cs 1.2554580 -0.0914580 0.0889859 -0.0963708 1.4781915 -0.0320773 0.0442465 0.0083306 1.3076143 18 Cs 1.2554580 0.0914580 0.0889859 0.0963708 1.4781915 0.0320773 0.0442465 -0.0083306 1.3076143 19 Cs 1.2554580 -0.0914580 0.0889859 -0.0963708 1.4781915 -0.0320773 0.0442465 0.0083306 1.3076143 20 Cs 1.2554580 0.0914580 0.0889859 0.0963708 1.4781915 0.0320773 0.0442465 -0.0083306 1.3076143 21 O -2.2077054 0.5418379 0.0579889 0.5801389 -2.1731675 0.0663300 0.0055355 0.0080369 -1.8307875 22 O -2.2077054 -0.5418379 0.0579889 -0.5801389 -2.1731675 -0.0663300 0.0055355 -0.0080369 -1.8307875 23 O -2.2077054 0.5418379 0.0579889 0.5801389 -2.1731675 0.0663300 0.0055355 0.0080369 -1.8307875 24 O -2.2077054 -0.5418379 0.0579889 -0.5801389 -2.1731675 -0.0663300 0.0055355 -0.0080369 -1.8307875 25 O -2.4758110 -0.3251934 -0.0380187 -0.3456820 -1.8500947 0.0132663 -0.0756528 -0.0201904 -1.7532488 26 O -2.4758110 0.3251934 -0.0380187 0.3456820 -1.8500947 -0.0132663 -0.0756528 0.0201904 -1.7532488 27 O -2.4758110 -0.3251934 -0.0380187 -0.3456820 -1.8500947 0.0132663 -0.0756528 -0.0201904 -1.7532488 28 O -2.4758110 0.3251934 -0.0380187 0.3456820 -1.8500947 -0.0132663 -0.0756528 0.0201904 -1.7532488 29 O -1.6563659 -0.0313878 -0.1094872 -0.0130166 -2.1014248 -0.5147676 -0.1023390 -0.4629853 -2.4353909 30 O -1.6563659 0.0313878 -0.1094872 0.0130166 -2.1014248 0.5147676 -0.1023390 0.4629853 -2.4353909 31 O -1.6563659 -0.0313878 -0.1094872 -0.0130166 -2.1014248 -0.5147676 -0.1023390 -0.4629853 -2.4353909 32 O -1.6563659 0.0313878 -0.1094872 0.0130166 -2.1014248 0.5147676 -0.1023390 0.4629853 -2.4353909 33 O -1.8220568 -0.1157903 0.2293317 -0.1888188 -1.9536776 0.5277556 0.2843127 0.4266552 -2.3660431 34 O -1.8220568 0.1157903 0.2293317 0.1888188 -1.9536776 -0.5277556 0.2843127 -0.4266552 -2.3660431 35 O -1.8220568 -0.1157903 0.2293317 -0.1888188 -1.9536776 0.5277556 0.2843127 0.4266552 -2.3660431 36 O -1.8220568 0.1157903 0.2293317 0.1888188 -1.9536776 -0.5277556 0.2843127 -0.4266552 -2.3660431 ---------------------------------------------------------------------------- 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] [-0.0036 0.0000 0.0093] [ 0.0036 0.0000 -0.0093] 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] [-0.0036 0.0000 0.0093] [ 0.0036 0.0000 -0.0093] 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] [-0.0036 0.0000 0.0093] [ 0.0036 0.0000 -0.0093] 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] [-0.0036 0.0000 0.0093] [ 0.0036 0.0000 -0.0093] 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] [-0.0036 0.0000 0.0093] [ 0.0036 0.0000 -0.0093] 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] [-0.0036 0.0000 0.0093] [ 0.0036 0.0000 -0.0093] 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] [-0.0036 0.0000 0.0093] [ 0.0036 0.0000 -0.0093] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0036 0.0000 0.0093] [ 0.0036 0.0000 -0.0093] Computing fc3[ 129, 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] [-0.0036 0.0000 0.0093] [ 0.0036 0.0000 -0.0093] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (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 10:30:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:30:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.730287521096518 0.000000000000000 0.000000000000000 b 0.000000000000000 7.379091450000000 0.000000000000000 c -4.191798991523070 0.000000000000000 10.941798406126047 Atomic positions (fractional): 1 Pb 0.24042982026295 0.37238919178157 0.49284027964029 207.200 2 Pb 0.75957017973705 0.87238919178157 0.00715972035971 207.200 3 Pb 0.75957017973705 0.62761080821843 0.50715972035971 207.200 4 Pb 0.24042982026295 0.12761080821843 0.99284027964029 207.200 5 Cs 0.16038282579800 0.60908849679305 0.08436834902439 132.905 6 Cs 0.83961717420200 0.10908849679305 0.41563165097561 132.905 7 Cs 0.83961717420200 0.39091150320695 0.91563165097561 132.905 8 Cs 0.16038282579800 0.89091150320695 0.58436834902439 132.905 9 Cs 0.42500626169274 0.31513805436677 0.29357807131114 132.905 10 Cs 0.57499373830726 0.81513805436677 0.20642192868886 132.905 11 Cs 0.57499373830726 0.68486194563323 0.70642192868886 132.905 12 Cs 0.42500626169274 0.18486194563323 0.79357807131114 132.905 13 Cs 0.05930118357263 0.08361191165127 0.20032232367400 132.905 14 Cs 0.94069881642737 0.58361191165127 0.29967767632600 132.905 15 Cs 0.94069881642737 0.91638808834873 0.79967767632600 132.905 16 Cs 0.05930118357263 0.41638808834873 0.70032232367400 132.905 17 Cs 0.63017385574350 0.33399544815786 0.10873121930198 132.905 18 Cs 0.36982614425650 0.83399544815786 0.39126878069802 132.905 19 Cs 0.36982614425650 0.66600455184214 0.89126878069802 132.905 20 Cs 0.63017385574350 0.16600455184214 0.60873121930198 132.905 21 O 0.36445176808311 0.15879156571886 0.51626973716860 15.999 22 O 0.63554823191689 0.65879156571886 0.98373026283140 15.999 23 O 0.63554823191689 0.84120843428114 0.48373026283140 15.999 24 O 0.36445176808311 0.34120843428114 0.01626973716860 15.999 25 O 0.06972136754251 0.26295744687957 0.47187122681316 15.999 26 O 0.93027863245749 0.76295744687957 0.02812877318684 15.999 27 O 0.93027863245749 0.73704255312043 0.52812877318684 15.999 28 O 0.06972136754251 0.23704255312043 0.97187122681316 15.999 29 O 0.31001609002678 0.53457198249522 0.65001907136184 15.999 30 O 0.68998390997322 0.03457198249522 0.84998092863816 15.999 31 O 0.68998390997322 0.46542801750478 0.34998092863816 15.999 32 O 0.31001609002678 0.96542801750478 0.15001907136184 15.999 33 O 0.21550972907816 0.51110621910904 0.33001389172264 15.999 34 O 0.78449027092184 0.01110621910904 0.16998610827736 15.999 35 O 0.78449027092184 0.48889378089096 0.66998610827736 15.999 36 O 0.21550972907816 0.98889378089096 0.83001389172264 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.730287521096518 0.000000000000000 0.000000000000000 b 0.000000000000000 14.758182900000000 0.000000000000000 c -8.383597983046140 0.000000000000000 21.883596812252094 Atomic positions (fractional): 1 Pb 0.24042982026295 0.18619459589079 0.24642013982014 207.200 > 1 2 Pb 0.24042982026295 0.68619459589079 0.24642013982014 207.200 > 1 3 Pb 0.24042982026295 0.18619459589079 0.74642013982014 207.200 > 1 4 Pb 0.24042982026295 0.68619459589079 0.74642013982014 207.200 > 1 5 Pb 0.75957017973705 0.43619459589079 0.00357986017986 207.200 > 5 6 Pb 0.75957017973705 0.93619459589079 0.00357986017986 207.200 > 5 7 Pb 0.75957017973705 0.43619459589079 0.50357986017986 207.200 > 5 8 Pb 0.75957017973705 0.93619459589079 0.50357986017986 207.200 > 5 9 Pb 0.75957017973705 0.31380540410921 0.25357986017986 207.200 > 9 10 Pb 0.75957017973705 0.81380540410921 0.25357986017986 207.200 > 9 11 Pb 0.75957017973705 0.31380540410921 0.75357986017986 207.200 > 9 12 Pb 0.75957017973705 0.81380540410921 0.75357986017986 207.200 > 9 13 Pb 0.24042982026295 0.06380540410921 0.49642013982014 207.200 > 13 14 Pb 0.24042982026295 0.56380540410921 0.49642013982014 207.200 > 13 15 Pb 0.24042982026295 0.06380540410921 0.99642013982014 207.200 > 13 16 Pb 0.24042982026295 0.56380540410921 0.99642013982014 207.200 > 13 17 Cs 0.16038282579800 0.30454424839652 0.04218417451220 132.905 > 17 18 Cs 0.16038282579800 0.80454424839652 0.04218417451220 132.905 > 17 19 Cs 0.16038282579800 0.30454424839652 0.54218417451220 132.905 > 17 20 Cs 0.16038282579800 0.80454424839652 0.54218417451220 132.905 > 17 21 Cs 0.83961717420200 0.05454424839652 0.20781582548780 132.905 > 21 22 Cs 0.83961717420200 0.55454424839652 0.20781582548780 132.905 > 21 23 Cs 0.83961717420200 0.05454424839652 0.70781582548780 132.905 > 21 24 Cs 0.83961717420200 0.55454424839652 0.70781582548780 132.905 > 21 25 Cs 0.83961717420200 0.19545575160348 0.45781582548780 132.905 > 25 26 Cs 0.83961717420200 0.69545575160348 0.45781582548780 132.905 > 25 27 Cs 0.83961717420200 0.19545575160348 0.95781582548780 132.905 > 25 28 Cs 0.83961717420200 0.69545575160348 0.95781582548780 132.905 > 25 29 Cs 0.16038282579800 0.44545575160348 0.29218417451220 132.905 > 29 30 Cs 0.16038282579800 0.94545575160348 0.29218417451220 132.905 > 29 31 Cs 0.16038282579800 0.44545575160348 0.79218417451220 132.905 > 29 32 Cs 0.16038282579800 0.94545575160348 0.79218417451220 132.905 > 29 33 Cs 0.42500626169274 0.15756902718339 0.14678903565557 132.905 > 33 34 Cs 0.42500626169274 0.65756902718339 0.14678903565557 132.905 > 33 35 Cs 0.42500626169274 0.15756902718339 0.64678903565557 132.905 > 33 36 Cs 0.42500626169274 0.65756902718339 0.64678903565557 132.905 > 33 37 Cs 0.57499373830726 0.40756902718339 0.10321096434443 132.905 > 37 38 Cs 0.57499373830726 0.90756902718339 0.10321096434443 132.905 > 37 39 Cs 0.57499373830726 0.40756902718339 0.60321096434443 132.905 > 37 40 Cs 0.57499373830726 0.90756902718339 0.60321096434443 132.905 > 37 41 Cs 0.57499373830726 0.34243097281661 0.35321096434443 132.905 > 41 42 Cs 0.57499373830726 0.84243097281661 0.35321096434443 132.905 > 41 43 Cs 0.57499373830726 0.34243097281661 0.85321096434443 132.905 > 41 44 Cs 0.57499373830726 0.84243097281661 0.85321096434443 132.905 > 41 45 Cs 0.42500626169274 0.09243097281661 0.39678903565557 132.905 > 45 46 Cs 0.42500626169274 0.59243097281661 0.39678903565557 132.905 > 45 47 Cs 0.42500626169274 0.09243097281661 0.89678903565557 132.905 > 45 48 Cs 0.42500626169274 0.59243097281661 0.89678903565557 132.905 > 45 49 Cs 0.05930118357263 0.04180595582563 0.10016116183700 132.905 > 49 50 Cs 0.05930118357263 0.54180595582563 0.10016116183700 132.905 > 49 51 Cs 0.05930118357263 0.04180595582563 0.60016116183700 132.905 > 49 52 Cs 0.05930118357263 0.54180595582563 0.60016116183700 132.905 > 49 53 Cs 0.94069881642737 0.29180595582563 0.14983883816300 132.905 > 53 54 Cs 0.94069881642737 0.79180595582563 0.14983883816300 132.905 > 53 55 Cs 0.94069881642737 0.29180595582563 0.64983883816300 132.905 > 53 56 Cs 0.94069881642737 0.79180595582563 0.64983883816300 132.905 > 53 57 Cs 0.94069881642737 0.45819404417437 0.39983883816300 132.905 > 57 58 Cs 0.94069881642737 0.95819404417437 0.39983883816300 132.905 > 57 59 Cs 0.94069881642737 0.45819404417437 0.89983883816300 132.905 > 57 60 Cs 0.94069881642737 0.95819404417437 0.89983883816300 132.905 > 57 61 Cs 0.05930118357263 0.20819404417437 0.35016116183700 132.905 > 61 62 Cs 0.05930118357263 0.70819404417437 0.35016116183700 132.905 > 61 63 Cs 0.05930118357263 0.20819404417437 0.85016116183700 132.905 > 61 64 Cs 0.05930118357263 0.70819404417437 0.85016116183700 132.905 > 61 65 Cs 0.63017385574350 0.16699772407893 0.05436560965099 132.905 > 65 66 Cs 0.63017385574350 0.66699772407893 0.05436560965099 132.905 > 65 67 Cs 0.63017385574350 0.16699772407893 0.55436560965099 132.905 > 65 68 Cs 0.63017385574350 0.66699772407893 0.55436560965099 132.905 > 65 69 Cs 0.36982614425650 0.41699772407893 0.19563439034901 132.905 > 69 70 Cs 0.36982614425650 0.91699772407893 0.19563439034901 132.905 > 69 71 Cs 0.36982614425650 0.41699772407893 0.69563439034901 132.905 > 69 72 Cs 0.36982614425650 0.91699772407893 0.69563439034901 132.905 > 69 73 Cs 0.36982614425650 0.33300227592107 0.44563439034901 132.905 > 73 74 Cs 0.36982614425650 0.83300227592107 0.44563439034901 132.905 > 73 75 Cs 0.36982614425650 0.33300227592107 0.94563439034901 132.905 > 73 76 Cs 0.36982614425650 0.83300227592107 0.94563439034901 132.905 > 73 77 Cs 0.63017385574350 0.08300227592107 0.30436560965099 132.905 > 77 78 Cs 0.63017385574350 0.58300227592107 0.30436560965099 132.905 > 77 79 Cs 0.63017385574350 0.08300227592107 0.80436560965099 132.905 > 77 80 Cs 0.63017385574350 0.58300227592107 0.80436560965099 132.905 > 77 81 O 0.36445176808311 0.07939578285943 0.25813486858430 15.999 > 81 82 O 0.36445176808311 0.57939578285943 0.25813486858430 15.999 > 81 83 O 0.36445176808311 0.07939578285943 0.75813486858430 15.999 > 81 84 O 0.36445176808311 0.57939578285943 0.75813486858430 15.999 > 81 85 O 0.63554823191689 0.32939578285943 0.49186513141570 15.999 > 85 86 O 0.63554823191689 0.82939578285943 0.49186513141570 15.999 > 85 87 O 0.63554823191689 0.32939578285943 0.99186513141570 15.999 > 85 88 O 0.63554823191689 0.82939578285943 0.99186513141570 15.999 > 85 89 O 0.63554823191689 0.42060421714057 0.24186513141570 15.999 > 89 90 O 0.63554823191689 0.92060421714057 0.24186513141570 15.999 > 89 91 O 0.63554823191689 0.42060421714057 0.74186513141570 15.999 > 89 92 O 0.63554823191689 0.92060421714057 0.74186513141570 15.999 > 89 93 O 0.36445176808311 0.17060421714057 0.00813486858430 15.999 > 93 94 O 0.36445176808311 0.67060421714057 0.00813486858430 15.999 > 93 95 O 0.36445176808311 0.17060421714057 0.50813486858430 15.999 > 93 96 O 0.36445176808311 0.67060421714057 0.50813486858430 15.999 > 93 97 O 0.06972136754251 0.13147872343979 0.23593561340658 15.999 > 97 98 O 0.06972136754251 0.63147872343978 0.23593561340658 15.999 > 97 99 O 0.06972136754251 0.13147872343979 0.73593561340658 15.999 > 97 100 O 0.06972136754251 0.63147872343978 0.73593561340658 15.999 > 97 101 O 0.93027863245749 0.38147872343979 0.01406438659342 15.999 > 101 102 O 0.93027863245749 0.88147872343978 0.01406438659342 15.999 > 101 103 O 0.93027863245749 0.38147872343979 0.51406438659342 15.999 > 101 104 O 0.93027863245749 0.88147872343978 0.51406438659342 15.999 > 101 105 O 0.93027863245749 0.36852127656021 0.26406438659342 15.999 > 105 106 O 0.93027863245749 0.86852127656022 0.26406438659342 15.999 > 105 107 O 0.93027863245749 0.36852127656021 0.76406438659342 15.999 > 105 108 O 0.93027863245749 0.86852127656022 0.76406438659342 15.999 > 105 109 O 0.06972136754251 0.11852127656021 0.48593561340658 15.999 > 109 110 O 0.06972136754251 0.61852127656022 0.48593561340658 15.999 > 109 111 O 0.06972136754251 0.11852127656021 0.98593561340658 15.999 > 109 112 O 0.06972136754251 0.61852127656022 0.98593561340658 15.999 > 109 113 O 0.31001609002678 0.26728599124761 0.32500953568092 15.999 > 113 114 O 0.31001609002678 0.76728599124761 0.32500953568092 15.999 > 113 115 O 0.31001609002678 0.26728599124761 0.82500953568092 15.999 > 113 116 O 0.31001609002678 0.76728599124761 0.82500953568092 15.999 > 113 117 O 0.68998390997322 0.01728599124761 0.42499046431908 15.999 > 117 118 O 0.68998390997322 0.51728599124761 0.42499046431908 15.999 > 117 119 O 0.68998390997322 0.01728599124761 0.92499046431908 15.999 > 117 120 O 0.68998390997322 0.51728599124761 0.92499046431908 15.999 > 117 121 O 0.68998390997322 0.23271400875239 0.17499046431908 15.999 > 121 122 O 0.68998390997322 0.73271400875239 0.17499046431908 15.999 > 121 123 O 0.68998390997322 0.23271400875239 0.67499046431908 15.999 > 121 124 O 0.68998390997322 0.73271400875239 0.67499046431908 15.999 > 121 125 O 0.31001609002678 0.48271400875239 0.07500953568092 15.999 > 125 126 O 0.31001609002678 0.98271400875239 0.07500953568092 15.999 > 125 127 O 0.31001609002678 0.48271400875239 0.57500953568092 15.999 > 125 128 O 0.31001609002678 0.98271400875239 0.57500953568092 15.999 > 125 129 O 0.21550972907816 0.25555310955452 0.16500694586132 15.999 > 129 130 O 0.21550972907816 0.75555310955452 0.16500694586132 15.999 > 129 131 O 0.21550972907816 0.25555310955452 0.66500694586132 15.999 > 129 132 O 0.21550972907816 0.75555310955452 0.66500694586132 15.999 > 129 133 O 0.78449027092184 0.00555310955452 0.08499305413868 15.999 > 133 134 O 0.78449027092184 0.50555310955452 0.08499305413868 15.999 > 133 135 O 0.78449027092184 0.00555310955452 0.58499305413868 15.999 > 133 136 O 0.78449027092184 0.50555310955452 0.58499305413868 15.999 > 133 137 O 0.78449027092184 0.24444689044548 0.33499305413868 15.999 > 137 138 O 0.78449027092184 0.74444689044548 0.33499305413868 15.999 > 137 139 O 0.78449027092184 0.24444689044548 0.83499305413868 15.999 > 137 140 O 0.78449027092184 0.74444689044548 0.83499305413868 15.999 > 137 141 O 0.21550972907816 0.49444689044548 0.41500694586132 15.999 > 141 142 O 0.21550972907816 0.99444689044548 0.41500694586132 15.999 > 141 143 O 0.21550972907816 0.49444689044548 0.91500694586132 15.999 > 141 144 O 0.21550972907816 0.99444689044548 0.91500694586132 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5956757 0.0000000 -0.0123516 0.0000000 3.5616109 0.0000000 -0.0123542 0.0000000 3.6994305 -------------------------- Born effective charges -------------------------- 1 Pb 2.8352548 -0.0504996 -0.0307776 -0.0666254 2.8593515 -0.0980911 -0.0312692 -0.0113469 2.9821780 2 Pb 2.8352548 0.0504996 -0.0307776 0.0666254 2.8593515 0.0980911 -0.0312692 0.0113469 2.9821780 3 Pb 2.8352548 -0.0504996 -0.0307776 -0.0666254 2.8593515 -0.0980911 -0.0312692 -0.0113469 2.9821780 4 Pb 2.8352548 0.0504996 -0.0307776 0.0666254 2.8593515 0.0980911 -0.0312692 0.0113469 2.9821780 5 Cs 1.2715518 -0.1499538 0.0052403 -0.0867617 1.5299379 0.0009540 0.0270443 -0.0652223 1.2524446 6 Cs 1.2715518 0.1499538 0.0052403 0.0867617 1.5299379 -0.0009540 0.0270443 0.0652223 1.2524446 7 Cs 1.2715518 -0.1499538 0.0052403 -0.0867617 1.5299379 0.0009540 0.0270443 -0.0652223 1.2524446 8 Cs 1.2715518 0.1499538 0.0052403 0.0867617 1.5299379 -0.0009540 0.0270443 0.0652223 1.2524446 9 Cs 1.4303521 0.0571383 -0.0869503 0.0950793 1.1041056 0.1022077 -0.0905492 0.1588258 1.4246282 10 Cs 1.4303521 -0.0571383 -0.0869503 -0.0950793 1.1041056 -0.1022077 -0.0905492 -0.1588258 1.4246282 11 Cs 1.4303521 0.0571383 -0.0869503 0.0950793 1.1041056 0.1022077 -0.0905492 0.1588258 1.4246282 12 Cs 1.4303521 -0.0571383 -0.0869503 -0.0950793 1.1041056 -0.1022077 -0.0905492 -0.1588258 1.4246282 13 Cs 1.3693223 0.2253132 -0.1163129 0.1846958 1.1067780 0.1770251 -0.0613289 0.2028583 1.4186051 14 Cs 1.3693223 -0.2253132 -0.1163129 -0.1846958 1.1067780 -0.1770251 -0.0613289 -0.2028583 1.4186051 15 Cs 1.3693223 0.2253132 -0.1163129 0.1846958 1.1067780 0.1770251 -0.0613289 0.2028583 1.4186051 16 Cs 1.3693223 -0.2253132 -0.1163129 -0.1846958 1.1067780 -0.1770251 -0.0613289 -0.2028583 1.4186051 17 Cs 1.2554580 -0.0914580 0.0889859 -0.0963708 1.4781915 -0.0320773 0.0442465 0.0083306 1.3076143 18 Cs 1.2554580 0.0914580 0.0889859 0.0963708 1.4781915 0.0320773 0.0442465 -0.0083306 1.3076143 19 Cs 1.2554580 -0.0914580 0.0889859 -0.0963708 1.4781915 -0.0320773 0.0442465 0.0083306 1.3076143 20 Cs 1.2554580 0.0914580 0.0889859 0.0963708 1.4781915 0.0320773 0.0442465 -0.0083306 1.3076143 21 O -2.2077054 0.5418379 0.0579889 0.5801389 -2.1731675 0.0663300 0.0055355 0.0080369 -1.8307875 22 O -2.2077054 -0.5418379 0.0579889 -0.5801389 -2.1731675 -0.0663300 0.0055355 -0.0080369 -1.8307875 23 O -2.2077054 0.5418379 0.0579889 0.5801389 -2.1731675 0.0663300 0.0055355 0.0080369 -1.8307875 24 O -2.2077054 -0.5418379 0.0579889 -0.5801389 -2.1731675 -0.0663300 0.0055355 -0.0080369 -1.8307875 25 O -2.4758110 -0.3251934 -0.0380187 -0.3456820 -1.8500947 0.0132663 -0.0756528 -0.0201904 -1.7532488 26 O -2.4758110 0.3251934 -0.0380187 0.3456820 -1.8500947 -0.0132663 -0.0756528 0.0201904 -1.7532488 27 O -2.4758110 -0.3251934 -0.0380187 -0.3456820 -1.8500947 0.0132663 -0.0756528 -0.0201904 -1.7532488 28 O -2.4758110 0.3251934 -0.0380187 0.3456820 -1.8500947 -0.0132663 -0.0756528 0.0201904 -1.7532488 29 O -1.6563659 -0.0313878 -0.1094872 -0.0130166 -2.1014248 -0.5147676 -0.1023390 -0.4629853 -2.4353909 30 O -1.6563659 0.0313878 -0.1094872 0.0130166 -2.1014248 0.5147676 -0.1023390 0.4629853 -2.4353909 31 O -1.6563659 -0.0313878 -0.1094872 -0.0130166 -2.1014248 -0.5147676 -0.1023390 -0.4629853 -2.4353909 32 O -1.6563659 0.0313878 -0.1094872 0.0130166 -2.1014248 0.5147676 -0.1023390 0.4629853 -2.4353909 33 O -1.8220568 -0.1157903 0.2293317 -0.1888188 -1.9536776 0.5277556 0.2843127 0.4266552 -2.3660431 34 O -1.8220568 0.1157903 0.2293317 0.1888188 -1.9536776 -0.5277556 0.2843127 -0.4266552 -2.3660431 35 O -1.8220568 -0.1157903 0.2293317 -0.1888188 -1.9536776 0.5277556 0.2843127 0.4266552 -2.3660431 36 O -1.8220568 0.1157903 0.2293317 0.1888188 -1.9536776 -0.5277556 0.2843127 -0.4266552 -2.3660431 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) --------------------------- 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 7 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: 0.42, Number of G-points: 295, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/52) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 52 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 0.626 ( 0.000 0.000 0.000) 0.000 0.730 ( 0.000 0.000 0.000) 0.000 0.788 ( 0.000 0.000 0.000) 0.000 0.964 ( 0.000 0.000 0.000) 0.000 1.013 ( 0.000 0.000 0.000) 0.000 1.088 ( 0.000 0.000 0.000) 0.000 1.094 ( 0.000 0.000 0.000) 0.000 1.103 ( 0.000 0.000 0.000) 0.000 1.121 ( 0.000 0.000 0.000) 0.000 1.134 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.211 ( 0.000 0.000 0.000) 0.000 1.347 ( 0.000 0.000 0.000) 0.000 1.349 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.411 ( 0.000 0.000 0.000) 0.000 1.412 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.463 ( 0.000 0.000 0.000) 0.000 1.519 ( 0.000 0.000 0.000) 0.000 1.572 ( 0.000 0.000 0.000) 0.000 1.612 ( 0.000 0.000 0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.688 ( 0.000 0.000 0.000) 0.000 1.725 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 1.764 ( 0.000 0.000 0.000) 0.000 1.833 ( 0.000 0.000 0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.918 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.946 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 2.062 ( 0.000 0.000 0.000) 0.000 2.121 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.207 ( 0.000 0.000 0.000) 0.000 2.229 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.395 ( 0.000 0.000 0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.496 ( 0.000 0.000 0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 2.584 ( 0.000 0.000 0.000) 0.000 2.627 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.690 ( 0.000 0.000 0.000) 0.000 2.696 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.742 ( 0.000 0.000 0.000) 0.000 2.843 ( 0.000 0.000 0.000) 0.000 2.911 ( 0.000 0.000 0.000) 0.000 2.922 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 3.145 ( 0.000 0.000 0.000) 0.000 3.314 ( 0.000 0.000 0.000) 0.000 3.386 ( 0.000 0.000 0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.640 ( 0.000 0.000 0.000) 0.000 3.664 ( 0.000 0.000 0.000) 0.000 3.702 ( 0.000 0.000 0.000) 0.000 3.908 ( 0.000 0.000 0.000) 0.000 4.119 ( 0.000 0.000 0.000) 0.000 4.194 ( 0.000 0.000 0.000) 0.000 4.398 ( 0.000 0.000 0.000) 0.000 5.110 ( 0.000 0.000 0.000) 0.000 5.218 ( 0.000 0.000 0.000) 0.000 5.300 ( 0.000 0.000 0.000) 0.000 5.447 ( 0.000 0.000 0.000) 0.000 5.452 ( 0.000 0.000 0.000) 0.000 5.551 ( 0.000 0.000 0.000) 0.000 5.738 ( 0.000 0.000 0.000) 0.000 5.945 ( 0.000 0.000 0.000) 0.000 5.973 ( 0.000 0.000 0.000) 0.000 6.101 ( 0.000 0.000 0.000) 0.000 6.229 ( 0.000 0.000 0.000) 0.000 6.232 ( 0.000 0.000 0.000) 0.000 6.308 ( 0.000 0.000 0.000) 0.000 6.474 ( 0.000 0.000 0.000) 0.000 6.665 ( 0.000 0.000 0.000) 0.000 6.709 ( 0.000 0.000 0.000) 0.000 7.355 ( 0.000 0.000 0.000) 0.000 7.406 ( 0.000 0.000 0.000) 0.000 7.555 ( 0.000 0.000 0.000) 0.000 7.846 ( 0.000 0.000 0.000) 0.000 14.226 ( 0.000 0.000 0.000) 0.000 14.333 ( 0.000 0.000 0.000) 0.000 14.379 ( 0.000 0.000 0.000) 0.000 14.460 ( 0.000 0.000 0.000) 0.000 14.485 ( 0.000 0.000 0.000) 0.000 14.541 ( 0.000 0.000 0.000) 0.000 14.601 ( 0.000 0.000 0.000) 0.000 14.874 ( 0.000 0.000 0.000) 0.000 14.949 ( 0.000 0.000 0.000) 0.000 15.136 ( 0.000 0.000 0.000) 0.000 15.301 ( 0.000 0.000 0.000) 0.000 15.430 ( 0.000 0.000 0.000) 0.000 16.295 ( 0.000 0.000 0.000) 0.000 16.304 ( 0.000 0.000 0.000) 0.000 16.352 ( 0.000 0.000 0.000) 0.000 16.396 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/52) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.177 ( 6.404 0.000 8.388) 10.553 0.263 ( 13.918 0.000 3.319) 14.308 0.498 ( 24.271 0.000 10.754) 26.546 0.529 ( -5.497 0.000 -5.946) 8.097 0.791 ( -0.828 0.000 1.670) 1.864 0.794 ( 2.851 0.000 4.595) 5.408 0.936 ( -1.866 0.000 -1.117) 2.175 1.035 ( -1.621 0.000 4.333) 4.626 1.052 ( -1.804 0.000 -0.127) 1.808 1.065 ( -1.415 0.000 -0.505) 1.503 1.119 ( -1.068 0.000 -0.930) 1.416 1.120 ( -1.670 0.000 5.988) 6.217 1.139 ( 0.978 0.000 -2.225) 2.431 1.181 ( -2.011 0.000 -0.982) 2.238 1.223 ( -2.775 0.000 0.614) 2.842 1.281 ( -1.284 0.000 -2.469) 2.783 1.315 ( -2.920 0.000 0.639) 2.989 1.358 ( 0.886 0.000 0.860) 1.234 1.402 ( 1.795 0.000 0.099) 1.797 1.423 ( 2.330 0.000 0.805) 2.465 1.507 ( 4.474 0.000 1.593) 4.749 1.528 ( 3.372 0.000 0.461) 3.404 1.561 ( -0.817 0.000 -2.043) 2.200 1.574 ( 2.951 0.000 -1.103) 3.150 1.625 ( 0.045 0.000 -0.658) 0.660 1.651 ( -1.991 0.000 -4.472) 4.895 1.686 ( -3.737 0.000 -1.390) 3.988 1.712 ( 0.837 0.000 0.743) 1.119 1.714 ( -3.116 0.000 4.951) 5.851 1.769 ( 3.676 0.000 -5.026) 6.227 1.823 ( -4.284 0.000 -4.264) 6.045 1.832 ( -1.650 0.000 1.074) 1.969 1.843 ( -3.534 0.000 3.145) 4.730 1.890 ( 2.150 0.000 -4.730) 5.196 1.896 ( -4.919 0.000 -0.638) 4.960 2.006 ( 2.012 0.000 3.033) 3.640 2.020 ( -3.437 0.000 1.972) 3.962 2.054 ( 1.116 0.000 0.393) 1.183 2.111 ( 2.742 0.000 -1.890) 3.330 2.168 ( -7.432 0.000 0.731) 7.468 2.175 ( -3.512 0.000 2.327) 4.213 2.231 ( 4.033 0.000 -3.549) 5.373 2.248 ( 0.689 0.000 -3.958) 4.018 2.280 ( -2.551 0.000 -1.345) 2.883 2.331 ( -3.856 0.000 -3.648) 5.308 2.428 ( -1.214 0.000 3.135) 3.362 2.434 ( 1.650 0.000 1.966) 2.566 2.482 ( -1.088 0.000 -0.810) 1.357 2.557 ( -1.873 0.000 1.227) 2.239 2.566 ( -1.230 0.000 -2.601) 2.878 2.613 ( 1.513 0.000 1.237) 1.954 2.700 ( 3.006 0.000 -2.481) 3.898 2.722 ( 2.663 0.000 -0.655) 2.743 2.741 ( -1.088 0.000 3.363) 3.535 2.772 ( 1.804 0.000 6.502) 6.748 2.841 ( 0.051 0.000 -0.646) 0.648 2.908 ( -0.286 0.000 2.000) 2.020 2.925 ( -0.337 0.000 1.389) 1.429 3.000 ( 1.658 0.000 -1.166) 2.027 3.051 ( 0.162 0.000 -1.825) 1.833 3.266 ( -1.287 0.000 5.125) 5.284 3.315 ( 0.241 0.000 -0.593) 0.640 3.365 ( -3.028 0.000 -0.884) 3.154 3.429 ( -2.024 0.000 -0.911) 2.220 3.512 ( -3.233 0.000 -1.091) 3.412 3.617 ( -0.764 0.000 1.101) 1.341 3.703 ( 3.033 0.000 0.395) 3.059 3.782 ( 4.880 0.000 -0.072) 4.880 3.900 ( -0.555 0.000 -0.681) 0.879 4.123 ( 0.240 0.000 0.471) 0.529 4.238 ( 3.645 0.000 1.870) 4.097 4.398 ( -0.347 0.000 -3.112) 3.131 5.059 ( -3.369 0.000 -1.214) 3.581 5.346 ( 4.230 0.000 1.078) 4.365 5.418 ( 7.393 0.000 2.237) 7.724 5.459 ( 0.067 0.000 2.353) 2.354 5.530 ( 6.215 0.000 -15.025) 16.260 5.602 ( 6.701 0.000 -13.120) 14.732 5.739 ( 0.226 0.000 0.189) 0.295 5.937 ( -0.815 0.000 -0.296) 0.867 6.029 ( -1.619 0.000 -1.680) 2.333 6.099 ( 0.129 0.000 -0.874) 0.883 6.125 ( -7.191 0.000 -3.345) 7.931 6.267 ( 2.698 0.000 1.276) 2.984 6.368 ( 4.410 0.000 -2.113) 4.890 6.653 ( -4.280 0.000 -0.103) 4.281 6.717 ( 5.509 0.000 -0.216) 5.513 7.236 ( -11.059 0.000 6.238) 12.697 7.492 ( 6.457 0.000 -4.067) 7.631 7.576 ( 2.876 0.000 -1.587) 3.285 7.736 ( -7.398 0.000 13.889) 15.737 7.840 ( -0.773 0.000 0.391) 0.866 14.235 ( 0.483 0.000 1.040) 1.146 14.340 ( 0.720 0.000 0.301) 0.781 14.377 ( 0.533 0.000 -3.786) 3.824 14.479 ( 1.723 0.000 1.222) 2.112 14.489 ( -4.321 0.000 0.170) 4.325 14.535 ( 3.895 0.000 3.199) 5.040 14.756 ( -7.491 0.000 8.084) 11.021 14.921 ( 4.352 0.000 -4.632) 6.355 15.076 ( -6.276 0.000 4.062) 7.476 15.343 ( 3.311 0.000 2.505) 4.152 15.436 ( 1.264 0.000 -2.853) 3.120 15.884 ( 0.126 0.000 -8.000) 8.001 16.292 ( -0.313 0.000 0.069) 0.320 16.320 ( 0.132 0.000 1.743) 1.748 16.354 ( 0.401 0.000 -0.630) 0.747 16.397 ( 0.235 0.000 -0.289) 0.373 ======================= Grid point 2 (3/52) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( 2.961 0.000 7.351) 7.925 0.413 ( -2.842 0.000 -6.130) 6.757 0.507 ( 11.130 0.000 3.554) 11.684 0.736 ( -4.807 0.000 -2.646) 5.487 0.853 ( 0.821 0.000 2.426) 2.561 0.873 ( -2.066 0.000 1.699) 2.675 0.963 ( 15.059 0.000 9.706) 17.916 0.995 ( 0.710 0.000 -2.232) 2.343 1.048 ( 1.142 0.000 1.453) 1.848 1.076 ( -0.244 0.000 2.501) 2.512 1.100 ( 0.851 0.000 -0.817) 1.180 1.105 ( -1.915 0.000 -3.781) 4.239 1.141 ( -2.585 0.000 2.188) 3.386 1.164 ( 0.254 0.000 4.914) 4.920 1.173 ( 0.562 0.000 -0.163) 0.585 1.228 ( -2.695 0.000 -3.920) 4.757 1.315 ( 0.731 0.000 -0.344) 0.808 1.410 ( -0.640 0.000 2.127) 2.222 1.428 ( 1.838 0.000 0.823) 2.014 1.480 ( -7.942 0.000 -5.895) 9.890 1.489 ( 2.631 0.000 -0.279) 2.646 1.504 ( -3.839 0.000 -3.790) 5.395 1.532 ( -3.144 0.000 -1.656) 3.553 1.556 ( -2.600 0.000 0.342) 2.622 1.608 ( 4.676 0.000 1.078) 4.798 1.614 ( -0.880 0.000 -1.460) 1.705 1.662 ( -1.226 0.000 1.982) 2.331 1.674 ( 2.112 0.000 -1.016) 2.343 1.701 ( -0.385 0.000 1.608) 1.654 1.752 ( -2.995 0.000 0.511) 3.038 1.782 ( -1.910 0.000 -2.845) 3.427 1.823 ( 1.968 0.000 0.538) 2.041 1.841 ( -0.372 0.000 -1.351) 1.401 1.898 ( 4.383 0.000 2.418) 5.006 1.909 ( 2.521 0.000 -3.428) 4.255 2.000 ( -2.832 0.000 6.136) 6.758 2.028 ( -0.111 0.000 0.519) 0.530 2.033 ( -1.302 0.000 -2.878) 3.158 2.056 ( -5.061 0.000 1.984) 5.436 2.124 ( -2.055 0.000 -3.552) 4.104 2.153 ( 0.497 0.000 3.327) 3.364 2.216 ( 0.685 0.000 -5.333) 5.377 2.227 ( 0.097 0.000 -2.833) 2.834 2.276 ( -1.351 0.000 0.443) 1.421 2.322 ( 4.672 0.000 -0.333) 4.684 2.390 ( -3.762 0.000 1.714) 4.134 2.448 ( -2.317 0.000 0.276) 2.333 2.469 ( 1.029 0.000 0.878) 1.353 2.527 ( -0.524 0.000 -1.667) 1.747 2.537 ( -1.096 0.000 0.574) 1.237 2.653 ( 0.723 0.000 1.348) 1.529 2.717 ( 0.486 0.000 -0.693) 0.847 2.727 ( -1.081 0.000 0.820) 1.357 2.756 ( 1.735 0.000 -0.714) 1.876 2.835 ( -0.211 0.000 -0.570) 0.608 2.846 ( 2.077 0.000 3.083) 3.717 2.920 ( -1.355 0.000 1.248) 1.842 2.928 ( 0.331 0.000 2.016) 2.043 3.019 ( 1.116 0.000 -0.915) 1.443 3.042 ( 0.056 0.000 -0.982) 0.984 3.284 ( 0.378 0.000 1.607) 1.650 3.307 ( -1.959 0.000 -0.170) 1.966 3.313 ( 0.017 0.000 -0.570) 0.571 3.416 ( 0.235 0.000 -0.926) 0.956 3.457 ( -1.758 0.000 -0.936) 1.992 3.620 ( 0.062 0.000 0.666) 0.669 3.746 ( 1.391 0.000 0.146) 1.398 3.834 ( 1.355 0.000 0.173) 1.366 3.887 ( -0.347 0.000 -0.592) 0.686 4.129 ( 0.008 0.000 0.356) 0.356 4.304 ( 2.057 0.000 1.026) 2.299 4.382 ( 0.166 0.000 -1.202) 1.213 5.009 ( -1.622 0.000 -0.231) 1.639 5.411 ( 1.738 0.000 0.244) 1.755 5.456 ( 0.486 0.000 -2.751) 2.794 5.493 ( 1.564 0.000 2.357) 2.828 5.621 ( 3.755 0.000 -7.371) 8.272 5.635 ( 4.673 0.000 4.257) 6.321 5.750 ( 0.546 0.000 0.592) 0.806 5.916 ( -1.183 0.000 -0.051) 1.184 5.994 ( -4.074 0.000 -3.360) 5.281 5.999 ( -0.744 0.000 -0.692) 1.017 6.096 ( -0.132 0.000 0.065) 0.147 6.305 ( 0.543 0.000 1.144) 1.266 6.411 ( 1.882 0.000 -1.415) 2.355 6.582 ( -2.487 0.000 -0.726) 2.590 6.817 ( 5.403 0.000 -1.245) 5.545 7.100 ( -7.459 0.000 3.842) 8.390 7.550 ( 2.371 0.000 -1.533) 2.823 7.626 ( 4.725 0.000 -3.367) 5.802 7.688 ( -5.737 0.000 6.217) 8.459 7.829 ( -0.526 0.000 0.265) 0.589 14.251 ( 0.380 0.000 0.863) 0.943 14.360 ( -0.132 0.000 -1.570) 1.576 14.364 ( 1.715 0.000 0.587) 1.813 14.416 ( -3.362 0.000 -0.686) 3.431 14.526 ( 2.135 0.000 1.146) 2.423 14.664 ( 6.677 0.000 7.318) 9.906 14.678 ( -3.948 0.000 0.667) 4.004 14.839 ( -6.315 0.000 -9.599) 11.490 15.081 ( 0.833 0.000 4.794) 4.866 15.413 ( 2.214 0.000 1.555) 2.705 15.429 ( 0.223 0.000 -2.267) 2.278 15.833 ( -1.246 0.000 -2.477) 2.772 16.287 ( -0.179 0.000 0.040) 0.183 16.336 ( 0.332 0.000 1.227) 1.271 16.353 ( 0.095 0.000 -0.882) 0.887 16.399 ( 0.131 0.000 -0.173) 0.217 ======================= Grid point 5 (4/52) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.186 ( 0.000 9.797 0.000) 9.797 0.260 ( 0.000 13.283 0.000) 13.283 0.491 ( 0.000 23.188 0.000) 23.188 0.787 ( 0.000 13.416 0.000) 13.416 0.798 ( 0.000 2.615 0.000) 2.615 0.861 ( 0.000 6.467 0.000) 6.467 1.020 ( 0.000 4.546 0.000) 4.546 1.042 ( 0.000 1.062 0.000) 1.062 1.066 ( 0.000 -0.527 0.000) 0.527 1.106 ( 0.000 -0.507 0.000) 0.507 1.113 ( 0.000 -1.526 0.000) 1.526 1.128 ( 0.000 2.273 0.000) 2.273 1.143 ( 0.000 3.796 0.000) 3.796 1.232 ( 0.000 2.413 0.000) 2.413 1.236 ( 0.000 2.552 0.000) 2.552 1.340 ( 0.000 -0.673 0.000) 0.673 1.367 ( 0.000 -0.771 0.000) 0.771 1.375 ( 0.000 0.919 0.000) 0.919 1.404 ( 0.000 -0.243 0.000) 0.243 1.431 ( 0.000 -0.062 0.000) 0.062 1.450 ( 0.000 0.711 0.000) 0.711 1.479 ( 0.000 1.419 0.000) 1.419 1.507 ( 0.000 -1.118 0.000) 1.118 1.575 ( 0.000 -2.450 0.000) 2.450 1.589 ( 0.000 1.329 0.000) 1.329 1.633 ( 0.000 -3.348 0.000) 3.348 1.682 ( 0.000 0.088 0.000) 0.088 1.716 ( 0.000 -4.326 0.000) 4.326 1.727 ( 0.000 -0.104 0.000) 0.104 1.781 ( 0.000 -0.971 0.000) 0.971 1.805 ( 0.000 -0.973 0.000) 0.973 1.815 ( 0.000 -1.120 0.000) 1.120 1.902 ( 0.000 -3.368 0.000) 3.368 1.957 ( 0.000 -1.690 0.000) 1.690 1.964 ( 0.000 1.807 0.000) 1.807 1.993 ( 0.000 -4.568 0.000) 4.568 1.998 ( 0.000 3.868 0.000) 3.868 2.026 ( 0.000 0.807 0.000) 0.807 2.098 ( 0.000 -1.549 0.000) 1.549 2.177 ( 0.000 -2.256 0.000) 2.256 2.207 ( 0.000 0.092 0.000) 0.092 2.233 ( 0.000 -0.810 0.000) 0.810 2.294 ( 0.000 4.206 0.000) 4.206 2.304 ( 0.000 -2.990 0.000) 2.990 2.315 ( 0.000 -3.406 0.000) 3.406 2.412 ( 0.000 0.297 0.000) 0.297 2.414 ( 0.000 -0.871 0.000) 0.871 2.443 ( 0.000 -2.389 0.000) 2.389 2.551 ( 0.000 -5.528 0.000) 5.528 2.596 ( 0.000 0.786 0.000) 0.786 2.610 ( 0.000 2.763 0.000) 2.763 2.623 ( 0.000 -1.445 0.000) 1.445 2.680 ( 0.000 -0.989 0.000) 0.989 2.707 ( 0.000 0.738 0.000) 0.738 2.765 ( 0.000 2.118 0.000) 2.118 2.771 ( 0.000 0.444 0.000) 0.444 2.874 ( 0.000 1.347 0.000) 1.347 2.932 ( 0.000 0.898 0.000) 0.898 2.989 ( 0.000 0.537 0.000) 0.537 3.107 ( 0.000 -2.962 0.000) 2.962 3.155 ( 0.000 0.965 0.000) 0.965 3.295 ( 0.000 -1.284 0.000) 1.284 3.446 ( 0.000 -0.333 0.000) 0.333 3.482 ( 0.000 0.093 0.000) 0.093 3.556 ( 0.000 0.317 0.000) 0.317 3.655 ( 0.000 0.349 0.000) 0.349 3.692 ( 0.000 -0.704 0.000) 0.704 3.762 ( 0.000 4.543 0.000) 4.543 3.878 ( 0.000 -2.992 0.000) 2.992 3.969 ( 0.000 -9.916 0.000) 9.916 4.209 ( 0.000 -2.379 0.000) 2.379 4.312 ( 0.000 -8.608 0.000) 8.608 5.127 ( 0.000 1.396 0.000) 1.396 5.218 ( 0.000 0.099 0.000) 0.099 5.312 ( 0.000 -0.415 0.000) 0.415 5.420 ( 0.000 -3.306 0.000) 3.306 5.439 ( 0.000 1.082 0.000) 1.082 5.568 ( 0.000 -0.896 0.000) 0.896 5.824 ( 0.000 -6.438 0.000) 6.438 5.826 ( 0.000 -10.892 0.000) 10.892 6.113 ( 0.000 -8.354 0.000) 8.354 6.114 ( 0.000 -6.848 0.000) 6.848 6.169 ( 0.000 -4.277 0.000) 4.277 6.430 ( 0.000 14.095 0.000) 14.095 6.485 ( 0.000 3.957 0.000) 3.957 6.707 ( 0.000 11.959 0.000) 11.959 6.998 ( 0.000 14.604 0.000) 14.604 7.143 ( 0.000 -5.000 0.000) 5.000 7.405 ( 0.000 -7.963 0.000) 7.963 7.420 ( 0.000 1.515 0.000) 1.515 7.604 ( 0.000 0.989 0.000) 0.989 7.807 ( 0.000 -3.990 0.000) 3.990 14.233 ( 0.000 0.623 0.000) 0.623 14.355 ( 0.000 -2.015 0.000) 2.015 14.467 ( 0.000 0.777 0.000) 0.777 14.494 ( 0.000 0.628 0.000) 0.628 14.551 ( 0.000 0.827 0.000) 0.827 14.582 ( 0.000 -1.887 0.000) 1.887 14.782 ( 0.000 -3.622 0.000) 3.622 15.078 ( 0.000 -4.724 0.000) 4.724 15.103 ( 0.000 9.887 0.000) 9.887 15.279 ( 0.000 -1.922 0.000) 1.922 15.408 ( 0.000 -2.223 0.000) 2.223 15.598 ( 0.000 0.213 0.000) 0.213 16.265 ( 0.000 -1.238 0.000) 1.238 16.340 ( 0.000 1.846 0.000) 1.846 16.348 ( 0.000 -0.332 0.000) 0.332 16.393 ( 0.000 -0.926 0.000) 0.926 ======================= Grid point 6 (5/52) ======================= q-point: ( 0.20 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( 11.520 6.380 -0.029) 13.169 0.327 ( 4.133 8.267 7.706) 12.033 0.641 ( 4.090 11.388 -1.699) 12.218 0.687 ( 3.859 13.766 3.209) 14.652 0.811 ( -1.942 2.065 0.978) 2.999 0.899 ( 1.289 7.196 4.160) 8.411 0.961 ( -3.801 2.296 -2.313) 5.006 1.036 ( -2.555 0.287 2.268) 3.428 1.052 ( -0.113 0.280 -1.065) 1.106 1.089 ( -4.032 0.918 1.525) 4.407 1.120 ( 0.514 0.215 0.158) 0.580 1.121 ( 2.317 0.195 -4.190) 4.792 1.176 ( 0.550 4.964 3.829) 6.293 1.219 ( -1.717 3.972 0.842) 4.408 1.243 ( -0.378 1.127 -0.128) 1.196 1.271 ( -5.021 -0.352 -2.531) 5.634 1.320 ( -2.986 0.412 -0.150) 3.019 1.360 ( -1.846 1.251 2.940) 3.690 1.411 ( 2.424 -0.839 0.707) 2.661 1.425 ( 1.575 0.717 -1.961) 2.616 1.499 ( 2.950 -0.545 0.144) 3.003 1.521 ( 3.369 -0.634 1.718) 3.835 1.549 ( 0.014 -1.576 -1.593) 2.241 1.584 ( 0.879 0.899 0.563) 1.378 1.590 ( 1.887 -0.933 0.507) 2.165 1.646 ( -1.744 0.361 -3.311) 3.759 1.662 ( 0.695 -2.463 1.467) 2.950 1.693 ( 0.656 -2.741 -2.368) 3.682 1.748 ( -1.071 1.863 0.754) 2.278 1.776 ( 1.113 -0.002 0.538) 1.236 1.795 ( -1.144 -1.189 0.841) 1.852 1.823 ( 0.738 -1.563 -2.198) 2.796 1.853 ( -6.131 1.693 2.530) 6.845 1.900 ( -3.732 0.956 -2.482) 4.583 1.934 ( 0.200 -0.034 -2.479) 2.488 1.977 ( -2.509 -0.356 -0.049) 2.535 1.998 ( -0.206 -3.955 1.967) 4.422 2.051 ( 2.105 -0.555 -2.270) 3.145 2.094 ( 0.806 -0.631 1.784) 2.057 2.138 ( -4.292 -0.990 2.862) 5.253 2.185 ( -5.211 0.306 -0.468) 5.241 2.209 ( -0.748 -3.052 -3.436) 4.657 2.257 ( -1.206 -1.469 -2.629) 3.244 2.289 ( 0.238 1.384 -5.555) 5.730 2.306 ( 1.040 -0.062 -0.814) 1.322 2.404 ( -1.992 -1.439 4.507) 5.133 2.426 ( 0.634 -0.817 1.564) 1.875 2.467 ( -0.500 -2.470 0.171) 2.526 2.535 ( -0.981 -1.629 -1.289) 2.297 2.592 ( -0.997 -0.009 -0.967) 1.389 2.602 ( 1.286 0.257 2.129) 2.501 2.682 ( 1.788 -2.280 -2.462) 3.802 2.701 ( 2.751 -0.444 -1.058) 2.981 2.727 ( 1.734 -1.493 2.869) 3.670 2.778 ( 0.103 1.682 4.044) 4.381 2.835 ( 3.494 -2.412 0.898) 4.340 2.877 ( 0.050 0.338 0.707) 0.785 2.933 ( -0.571 0.529 0.796) 1.114 2.966 ( -1.706 -0.180 1.185) 2.085 3.066 ( -0.979 -0.759 -2.472) 2.765 3.215 ( 1.924 -1.362 2.761) 3.630 3.292 ( 0.023 -1.574 -0.762) 1.749 3.416 ( -3.483 1.605 -0.005) 3.835 3.432 ( -1.735 0.058 -1.005) 2.006 3.512 ( -3.631 -0.081 -1.077) 3.788 3.598 ( -2.115 -1.634 0.372) 2.699 3.762 ( 3.160 4.183 0.452) 5.262 3.812 ( 4.333 2.264 -0.341) 4.900 3.874 ( -0.100 -2.532 -0.651) 2.616 3.973 ( 0.183 -10.443 0.317) 10.449 4.250 ( 3.500 -2.621 1.265) 4.552 4.313 ( 0.564 -7.870 -0.950) 7.947 5.070 ( -2.915 1.358 -0.005) 3.216 5.319 ( 3.817 -4.116 -0.090) 5.614 5.380 ( 8.344 -2.248 -3.577) 9.352 5.421 ( 2.381 -1.440 -0.699) 2.869 5.468 ( 1.912 1.255 4.749) 5.271 5.585 ( 1.557 -2.276 -0.921) 2.908 5.817 ( -0.726 -5.675 0.927) 5.796 5.834 ( 1.661 -7.893 -1.672) 8.237 6.019 ( -4.756 2.689 -4.973) 7.388 6.109 ( -3.350 -10.703 -3.501) 11.749 6.186 ( -0.019 -0.655 0.557) 0.860 6.322 ( -4.159 13.572 -7.691) 16.144 6.408 ( 1.527 8.540 -3.266) 9.270 6.692 ( 0.749 9.979 0.358) 10.014 6.947 ( -2.594 11.995 -1.513) 12.365 7.123 ( -7.235 -6.883 5.568) 11.434 7.416 ( 3.129 -7.904 -2.517) 8.865 7.560 ( 6.316 -1.947 0.250) 6.614 7.700 ( 2.243 -0.007 11.211) 11.433 7.797 ( -1.207 -4.279 0.425) 4.466 14.240 ( 0.435 0.549 0.795) 1.059 14.346 ( -0.905 -1.468 -0.286) 1.748 14.460 ( -2.721 1.929 -1.930) 3.853 14.501 ( -0.670 2.093 -0.841) 2.353 14.521 ( -0.828 3.069 -1.408) 3.477 14.549 ( 2.087 2.140 2.762) 4.070 14.729 ( -3.822 -1.008 5.588) 6.845 14.989 ( -3.912 4.830 -8.389) 10.441 15.026 ( -6.106 -4.559 3.062) 8.212 15.333 ( 1.371 -4.275 0.603) 4.529 15.379 ( 3.946 -0.404 -0.662) 4.022 15.802 ( 7.470 -4.362 -0.252) 8.654 16.269 ( 0.234 -1.162 0.356) 1.238 16.344 ( 0.182 1.316 0.737) 1.520 16.348 ( 0.078 -0.410 -0.211) 0.467 16.393 ( 0.138 -0.414 -0.047) 0.439 ======================= Grid point 7 (6/52) ======================= q-point: ( 0.40 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( 2.477 7.077 5.299) 9.182 0.520 ( 9.873 2.654 1.501) 10.333 0.555 ( -2.414 11.516 -3.373) 12.240 0.752 ( -3.800 1.143 -1.547) 4.259 0.836 ( -4.365 -2.378 0.742) 5.026 0.940 ( 0.554 5.208 1.924) 5.580 0.963 ( 4.251 0.209 4.365) 6.097 1.005 ( 1.888 2.059 1.059) 2.988 1.046 ( -0.609 -0.117 2.157) 2.244 1.088 ( 3.778 1.322 -1.367) 4.230 1.116 ( 0.734 0.923 -3.763) 3.943 1.145 ( 1.580 3.270 1.790) 4.049 1.165 ( -3.546 2.400 0.709) 4.340 1.179 ( -2.949 0.829 -0.693) 3.141 1.210 ( -0.982 2.217 -0.698) 2.523 1.240 ( 3.043 2.947 0.591) 4.277 1.287 ( 0.077 -1.320 -0.501) 1.414 1.383 ( -0.828 0.687 3.378) 3.545 1.434 ( -0.153 -2.379 -0.042) 2.384 1.464 ( 2.903 0.486 -0.467) 2.980 1.473 ( -6.277 -0.526 -2.532) 6.789 1.519 ( -1.068 0.378 -2.096) 2.382 1.550 ( -2.002 2.335 -1.258) 3.323 1.575 ( -1.490 1.779 -0.298) 2.339 1.607 ( -0.042 -0.360 -1.075) 1.134 1.639 ( 3.680 0.380 1.889) 4.153 1.663 ( 1.884 -0.048 0.075) 1.886 1.693 ( -2.232 3.120 1.201) 4.020 1.729 ( 0.398 -0.668 0.671) 1.027 1.745 ( -2.354 2.951 -0.633) 3.827 1.791 ( -0.714 0.181 -0.761) 1.059 1.825 ( -0.378 0.187 0.674) 0.796 1.848 ( 2.014 -0.267 -1.622) 2.600 1.881 ( 3.403 -1.625 0.266) 3.781 1.906 ( -0.592 -0.429 -1.584) 1.745 1.976 ( 0.410 -2.026 2.119) 2.960 1.977 ( -3.328 -1.875 2.062) 4.341 2.056 ( 0.997 -0.962 -3.991) 4.224 2.072 ( -3.418 0.044 1.309) 3.660 2.092 ( -3.326 -3.124 0.567) 4.599 2.134 ( 0.059 0.071 3.269) 3.270 2.173 ( -0.857 -3.346 -3.989) 5.277 2.243 ( 0.525 -0.686 -1.462) 1.698 2.250 ( -0.045 0.466 -3.079) 3.115 2.340 ( 2.412 0.612 0.368) 2.515 2.382 ( -2.472 -1.730 1.129) 3.221 2.442 ( -1.461 -1.419 0.184) 2.044 2.455 ( 0.954 -0.996 1.074) 1.748 2.515 ( -0.619 0.475 -0.069) 0.784 2.566 ( -0.908 1.800 -1.058) 2.277 2.638 ( 0.901 -1.529 1.714) 2.467 2.687 ( 0.657 -3.437 -1.389) 3.765 2.727 ( 0.293 -1.023 0.928) 1.412 2.738 ( -0.355 0.607 -1.077) 1.287 2.820 ( 1.327 -1.003 3.668) 4.027 2.856 ( -0.529 -0.104 -0.659) 0.852 2.884 ( 0.216 -2.394 -0.995) 2.602 2.916 ( -0.885 -1.124 1.376) 1.984 2.990 ( 1.535 -2.130 2.806) 3.843 3.039 ( -0.523 -0.294 -2.719) 2.785 3.229 ( -0.587 -2.447 0.384) 2.545 3.291 ( -0.062 -1.427 0.160) 1.437 3.378 ( -0.588 2.961 0.337) 3.037 3.424 ( 0.308 0.859 -0.864) 1.257 3.456 ( -1.523 -0.603 -0.910) 1.874 3.580 ( -0.620 -2.950 0.685) 3.091 3.801 ( 1.191 4.278 -0.079) 4.441 3.859 ( 0.862 0.045 0.827) 1.195 3.871 ( 0.522 0.662 -1.180) 1.450 3.976 ( -0.028 -11.157 0.151) 11.158 4.295 ( 1.065 -7.624 -0.692) 7.729 4.335 ( 1.446 -1.640 0.935) 2.378 5.036 ( -1.041 2.435 -0.045) 2.649 5.340 ( 0.270 -8.139 -0.637) 8.169 5.431 ( 1.140 -4.209 0.181) 4.364 5.488 ( 2.549 5.153 0.013) 5.749 5.579 ( 3.567 -3.033 5.571) 7.277 5.599 ( 2.751 -2.130 -5.207) 6.263 5.801 ( -0.904 -5.493 -0.492) 5.589 5.876 ( 1.733 -6.035 0.669) 6.315 5.928 ( -1.375 10.680 -0.378) 10.775 6.058 ( -1.630 -15.014 0.158) 15.103 6.101 ( -4.334 6.976 -4.623) 9.425 6.279 ( -0.439 10.168 -1.223) 10.250 6.490 ( 7.138 0.095 0.048) 7.139 6.657 ( -4.684 9.718 -1.090) 10.843 6.936 ( 3.357 7.244 -2.550) 8.382 7.023 ( -7.349 -3.837 4.575) 9.468 7.444 ( 1.171 -9.016 -0.602) 9.111 7.648 ( 4.301 -0.208 -1.409) 4.531 7.741 ( -2.187 3.372 3.974) 5.653 7.782 ( -0.673 -3.896 0.704) 4.016 14.253 ( 0.318 0.289 0.622) 0.756 14.328 ( -0.598 -0.860 -0.446) 1.139 14.406 ( -1.201 2.570 -0.620) 2.903 14.482 ( -0.891 3.763 -0.414) 3.889 14.544 ( 2.445 2.805 0.283) 3.732 14.660 ( 4.656 0.082 6.399) 7.914 14.690 ( -1.954 0.868 2.146) 3.030 14.835 ( -6.774 -0.332 -9.113) 11.359 14.995 ( -0.400 -7.032 1.719) 7.250 15.329 ( 0.128 -8.648 -1.900) 8.855 15.461 ( 2.556 3.871 2.273) 5.166 15.842 ( 0.318 0.153 -1.232) 1.281 16.274 ( 0.138 -0.827 0.160) 0.854 16.344 ( -0.310 -0.578 0.434) 0.787 16.355 ( 0.500 1.118 -0.266) 1.254 16.397 ( 0.187 -0.187 0.057) 0.270 ======================= Grid point 10 (7/52) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.370 ( 0.000 9.136 0.000) 9.136 0.505 ( 0.000 11.802 0.000) 11.802 0.798 ( 0.000 -0.944 0.000) 0.944 0.866 ( 0.000 11.749 0.000) 11.749 0.932 ( 0.000 -0.433 0.000) 0.433 1.011 ( 0.000 5.375 0.000) 5.375 1.056 ( 0.000 2.309 0.000) 2.309 1.078 ( 0.000 1.512 0.000) 1.512 1.126 ( 0.000 4.285 0.000) 4.285 1.132 ( 0.000 2.913 0.000) 2.913 1.142 ( 0.000 6.334 0.000) 6.334 1.177 ( 0.000 4.210 0.000) 4.210 1.185 ( 0.000 -0.621 0.000) 0.621 1.295 ( 0.000 1.751 0.000) 1.751 1.305 ( 0.000 5.006 0.000) 5.006 1.338 ( 0.000 1.276 0.000) 1.276 1.359 ( 0.000 0.448 0.000) 0.448 1.394 ( 0.000 0.740 0.000) 0.740 1.420 ( 0.000 2.017 0.000) 2.017 1.448 ( 0.000 1.205 0.000) 1.205 1.455 ( 0.000 -0.402 0.000) 0.402 1.485 ( 0.000 -0.081 0.000) 0.081 1.501 ( 0.000 0.488 0.000) 0.488 1.545 ( 0.000 -0.396 0.000) 0.396 1.574 ( 0.000 -2.482 0.000) 2.482 1.590 ( 0.000 -0.583 0.000) 0.583 1.615 ( 0.000 -4.458 0.000) 4.458 1.707 ( 0.000 -2.049 0.000) 2.049 1.730 ( 0.000 -2.885 0.000) 2.885 1.731 ( 0.000 2.680 0.000) 2.680 1.790 ( 0.000 -4.275 0.000) 4.275 1.813 ( 0.000 -0.199 0.000) 0.199 1.824 ( 0.000 3.121 0.000) 3.121 1.888 ( 0.000 -5.545 0.000) 5.545 1.936 ( 0.000 -2.749 0.000) 2.749 1.999 ( 0.000 0.551 0.000) 0.551 2.034 ( 0.000 0.605 0.000) 0.605 2.034 ( 0.000 -1.540 0.000) 1.540 2.080 ( 0.000 0.258 0.000) 0.258 2.095 ( 0.000 -5.089 0.000) 5.089 2.197 ( 0.000 -6.922 0.000) 6.922 2.206 ( 0.000 -0.313 0.000) 0.313 2.222 ( 0.000 0.787 0.000) 0.787 2.251 ( 0.000 -2.761 0.000) 2.761 2.364 ( 0.000 2.835 0.000) 2.835 2.399 ( 0.000 0.139 0.000) 0.139 2.409 ( 0.000 -4.094 0.000) 4.094 2.431 ( 0.000 1.496 0.000) 1.496 2.499 ( 0.000 2.312 0.000) 2.312 2.590 ( 0.000 -1.554 0.000) 1.554 2.590 ( 0.000 -1.461 0.000) 1.461 2.644 ( 0.000 -1.357 0.000) 1.357 2.684 ( 0.000 2.914 0.000) 2.914 2.713 ( 0.000 -0.089 0.000) 0.089 2.782 ( 0.000 0.711 0.000) 0.711 2.798 ( 0.000 0.891 0.000) 0.891 2.872 ( 0.000 -1.165 0.000) 1.165 2.954 ( 0.000 1.012 0.000) 1.012 3.008 ( 0.000 1.033 0.000) 1.033 3.029 ( 0.000 -4.751 0.000) 4.751 3.180 ( 0.000 1.618 0.000) 1.618 3.279 ( 0.000 -0.403 0.000) 0.403 3.423 ( 0.000 -1.911 0.000) 1.911 3.470 ( 0.000 -1.454 0.000) 1.454 3.572 ( 0.000 1.539 0.000) 1.539 3.662 ( 0.000 -1.640 0.000) 1.640 3.669 ( 0.000 0.401 0.000) 0.401 3.801 ( 0.000 -3.582 0.000) 3.582 3.828 ( 0.000 -4.081 0.000) 4.081 3.851 ( 0.000 3.067 0.000) 3.067 4.097 ( 0.000 -12.170 0.000) 12.170 4.106 ( 0.000 -7.091 0.000) 7.091 5.150 ( 0.000 0.917 0.000) 0.917 5.220 ( 0.000 -0.214 0.000) 0.214 5.285 ( 0.000 -0.597 0.000) 0.597 5.369 ( 0.000 -1.886 0.000) 1.886 5.484 ( 0.000 0.390 0.000) 0.390 5.494 ( 0.000 -5.093 0.000) 5.093 5.668 ( 0.000 -2.666 0.000) 2.666 5.766 ( 0.000 -0.930 0.000) 0.930 5.847 ( 0.000 -12.580 0.000) 12.580 5.947 ( 0.000 -9.623 0.000) 9.623 6.206 ( 0.000 4.961 0.000) 4.961 6.671 ( 0.000 12.762 0.000) 12.762 6.696 ( 0.000 12.011 0.000) 12.011 6.938 ( 0.000 11.226 0.000) 11.226 6.989 ( 0.000 -10.749 0.000) 10.749 7.190 ( 0.000 4.228 0.000) 4.228 7.249 ( 0.000 -7.343 0.000) 7.343 7.476 ( 0.000 4.543 0.000) 4.543 7.583 ( 0.000 -4.025 0.000) 4.025 7.705 ( 0.000 -5.436 0.000) 5.436 14.249 ( 0.000 0.958 0.000) 0.958 14.317 ( 0.000 -1.756 0.000) 1.756 14.488 ( 0.000 1.247 0.000) 1.247 14.503 ( 0.000 0.320 0.000) 0.320 14.545 ( 0.000 -1.379 0.000) 1.379 14.563 ( 0.000 0.218 0.000) 0.218 14.756 ( 0.000 0.449 0.000) 0.449 14.965 ( 0.000 -6.341 0.000) 6.341 15.242 ( 0.000 -1.547 0.000) 1.547 15.289 ( 0.000 9.032 0.000) 9.032 15.349 ( 0.000 -3.710 0.000) 3.710 15.591 ( 0.000 -1.171 0.000) 1.171 16.255 ( 0.000 0.253 0.000) 0.253 16.339 ( 0.000 -0.802 0.000) 0.802 16.365 ( 0.000 0.618 0.000) 0.618 16.370 ( 0.000 -1.174 0.000) 1.174 ======================= Grid point 11 (8/52) ======================= q-point: ( 0.20 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 6.891 6.954 -0.001) 9.790 0.497 ( 0.079 8.472 1.663) 8.634 0.775 ( -3.428 -0.555 -1.945) 3.980 0.857 ( -3.635 2.533 -3.912) 5.910 0.884 ( -0.734 3.244 4.127) 5.300 0.997 ( -4.020 6.016 2.512) 7.659 1.038 ( 0.492 0.243 -4.453) 4.487 1.058 ( -1.993 3.419 -0.529) 3.993 1.083 ( -1.284 2.939 -2.731) 4.212 1.101 ( -3.598 2.717 0.777) 4.575 1.146 ( 1.931 3.483 0.230) 3.989 1.189 ( 2.055 5.740 -0.313) 6.105 1.231 ( 0.761 -0.278 0.629) 1.026 1.277 ( -1.364 1.912 -2.159) 3.190 1.300 ( -3.401 2.617 0.999) 4.406 1.303 ( -2.193 3.314 -0.178) 3.978 1.337 ( -0.952 2.223 0.997) 2.616 1.386 ( -0.201 -0.192 -0.216) 0.352 1.401 ( -2.347 1.494 2.590) 3.801 1.451 ( 0.767 1.704 -0.887) 2.068 1.477 ( 1.360 -1.845 0.790) 2.424 1.521 ( 2.878 1.028 1.840) 3.568 1.534 ( 3.583 0.916 -2.102) 4.254 1.573 ( 2.247 -0.320 1.512) 2.727 1.593 ( 0.910 -0.150 2.366) 2.539 1.618 ( 2.400 -3.484 0.465) 4.256 1.634 ( 0.816 -0.699 2.963) 3.152 1.680 ( -1.522 1.586 -1.766) 2.820 1.741 ( 3.010 -2.048 -0.704) 3.708 1.764 ( 0.974 -1.966 2.060) 3.010 1.791 ( -0.183 2.108 0.719) 2.235 1.820 ( 1.179 0.331 -1.050) 1.614 1.852 ( -1.913 -3.004 1.752) 3.969 1.865 ( 0.779 -3.628 2.023) 4.226 1.907 ( -4.972 -1.044 -2.160) 5.520 1.939 ( -0.563 -0.943 -1.657) 1.988 2.004 ( -4.031 0.712 0.075) 4.094 2.012 ( 0.184 -2.712 -4.503) 5.260 2.069 ( 0.063 -2.247 1.008) 2.463 2.117 ( -1.737 -3.196 1.290) 3.859 2.135 ( -4.329 0.021 -0.750) 4.393 2.195 ( -3.802 -1.723 -1.229) 4.351 2.219 ( 1.233 -3.822 -0.553) 4.054 2.261 ( 2.374 1.245 -0.835) 2.808 2.354 ( -0.315 2.470 -2.102) 3.259 2.384 ( -3.162 -2.136 2.696) 4.672 2.412 ( 0.954 -0.350 0.062) 1.018 2.430 ( -0.008 -0.085 -2.053) 2.055 2.504 ( 0.618 0.035 1.291) 1.432 2.589 ( -0.398 -0.682 0.503) 0.936 2.607 ( 0.050 -0.793 -1.765) 1.936 2.627 ( 1.271 -2.260 1.366) 2.931 2.700 ( 0.310 -0.926 -1.636) 1.905 2.718 ( 2.175 1.996 -0.708) 3.035 2.801 ( -1.157 0.403 5.552) 5.686 2.826 ( 2.410 0.527 -0.698) 2.564 2.867 ( -0.331 -1.185 0.066) 1.232 2.925 ( -4.757 -2.561 0.667) 5.443 2.970 ( -0.779 1.123 0.409) 1.427 3.041 ( 1.032 -1.281 -2.729) 3.187 3.206 ( 0.704 0.053 1.220) 1.409 3.275 ( -0.128 -0.120 -0.434) 0.468 3.415 ( 0.430 -2.103 -1.848) 2.833 3.423 ( -3.907 -0.824 0.600) 4.038 3.520 ( -4.885 1.611 -0.095) 5.144 3.565 ( -3.831 -1.579 1.095) 4.285 3.763 ( 2.306 -5.289 0.908) 5.840 3.814 ( 0.503 -2.857 -0.468) 2.939 3.857 ( 3.419 0.016 -0.619) 3.474 3.866 ( 2.763 2.585 -1.431) 4.046 4.094 ( 0.082 -11.299 -0.360) 11.305 4.160 ( 4.653 -7.529 1.444) 8.968 5.100 ( -2.489 1.474 1.135) 3.107 5.226 ( -1.750 -4.290 1.006) 4.741 5.373 ( 2.869 -0.141 -1.876) 3.431 5.403 ( 9.815 0.600 -3.450) 10.421 5.477 ( -0.244 -2.742 1.100) 2.965 5.519 ( 2.507 -2.400 0.010) 3.471 5.700 ( 2.614 -3.888 1.422) 4.896 5.781 ( 1.144 0.608 1.617) 2.072 5.825 ( -1.215 -11.622 -0.716) 11.707 6.044 ( 7.383 -6.257 2.911) 10.106 6.180 ( -2.465 5.153 0.717) 5.757 6.557 ( -6.918 12.203 -10.710) 17.649 6.654 ( -2.948 11.904 -2.534) 12.522 6.870 ( -5.474 1.336 0.986) 5.720 7.008 ( -2.179 2.704 1.744) 3.886 7.129 ( -2.973 3.288 -2.634) 5.157 7.235 ( 0.784 -9.391 -0.860) 9.463 7.558 ( 5.615 1.893 1.497) 6.112 7.670 ( 2.097 -6.817 5.526) 9.023 7.700 ( 1.248 -2.407 2.352) 3.590 14.254 ( 0.371 0.840 0.375) 0.992 14.319 ( -0.048 -1.284 0.595) 1.416 14.475 ( -0.707 0.741 -0.374) 1.091 14.526 ( 1.008 1.077 -0.194) 1.487 14.556 ( 1.357 0.485 0.908) 1.704 14.582 ( 1.573 1.164 3.916) 4.378 14.741 ( -1.954 1.589 1.769) 3.078 14.919 ( -5.055 -5.766 0.258) 7.672 15.058 ( -8.243 1.918 -11.331) 14.143 15.223 ( -3.845 -5.385 -8.647) 10.888 15.436 ( 5.456 4.977 7.883) 10.802 15.734 ( 7.387 -3.388 3.460) 8.833 16.259 ( 0.279 0.127 0.297) 0.426 16.335 ( -0.485 -1.134 -0.089) 1.237 16.358 ( 0.365 0.298 -0.096) 0.481 16.386 ( 0.577 -0.242 0.753) 0.979 ======================= Grid point 12 (9/52) ======================= q-point: ( 0.40 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 0.202 1.820 2.615) 3.192 0.605 ( 8.995 3.853 -0.902) 9.827 0.707 ( -1.995 -0.262 -1.755) 2.669 0.748 ( -6.434 -0.211 0.815) 6.489 0.869 ( -2.508 6.129 -1.198) 6.730 0.936 ( -2.722 0.345 -2.015) 3.404 1.011 ( -0.406 1.261 2.050) 2.440 1.050 ( 0.744 1.623 2.989) 3.481 1.073 ( 1.424 2.272 -2.420) 3.612 1.089 ( 1.186 -0.021 -0.546) 1.305 1.160 ( -3.860 0.219 -2.575) 4.645 1.186 ( -5.410 0.573 -0.846) 5.506 1.204 ( 1.975 4.116 -1.118) 4.701 1.222 ( 1.805 5.274 0.964) 5.657 1.267 ( -1.727 1.639 1.286) 2.706 1.300 ( -0.215 3.730 0.213) 3.743 1.336 ( 0.807 2.480 -0.030) 2.609 1.388 ( 0.934 0.044 0.375) 1.007 1.407 ( -0.145 -0.988 -0.001) 0.999 1.473 ( -1.358 0.978 0.544) 1.760 1.485 ( 1.475 1.351 1.886) 2.749 1.541 ( 1.279 1.630 -0.653) 2.173 1.577 ( 0.155 1.048 -0.729) 1.286 1.602 ( -0.005 -1.467 2.581) 2.969 1.608 ( 1.272 1.147 -0.474) 1.777 1.642 ( -1.477 1.602 -0.480) 2.231 1.672 ( -0.046 0.630 -0.558) 0.843 1.705 ( 3.525 -1.590 2.498) 4.603 1.755 ( 1.446 2.261 2.864) 3.925 1.793 ( -0.181 -0.078 1.877) 1.888 1.806 ( -1.435 1.211 0.150) 1.884 1.816 ( -1.846 -1.952 -2.757) 3.849 1.825 ( 0.403 -0.744 -1.385) 1.623 1.857 ( 5.780 -0.574 -1.455) 5.987 1.897 ( -3.985 0.653 1.109) 4.188 1.914 ( 0.031 -3.862 0.253) 3.871 1.959 ( -0.575 -0.839 0.719) 1.245 1.989 ( -1.568 -3.721 -2.287) 4.641 2.036 ( 0.584 -0.803 -1.609) 1.891 2.083 ( -3.244 -0.808 2.510) 4.180 2.101 ( -1.898 -2.027 -2.923) 4.032 2.126 ( -1.104 -2.812 1.543) 3.392 2.235 ( 0.890 1.885 -0.421) 2.126 2.288 ( 0.650 -2.591 0.215) 2.680 2.317 ( -1.611 2.505 -1.075) 3.166 2.357 ( -1.122 -0.430 -0.788) 1.437 2.415 ( 0.418 -0.616 -0.068) 0.748 2.434 ( 0.675 -1.163 -0.281) 1.374 2.534 ( 0.862 0.576 0.932) 1.394 2.576 ( 1.045 -2.201 -0.716) 2.539 2.614 ( -1.887 0.674 0.146) 2.009 2.643 ( 1.909 -1.258 0.004) 2.286 2.693 ( 0.124 -1.850 0.320) 1.881 2.758 ( 0.561 -2.857 0.490) 2.952 2.770 ( -3.180 1.051 -0.978) 3.489 2.848 ( 0.527 -1.261 0.416) 1.428 2.867 ( -2.011 -3.780 2.063) 4.752 2.879 ( 1.258 0.860 -0.100) 1.527 2.970 ( -0.295 0.448 0.860) 1.014 3.033 ( 0.201 -0.458 -2.057) 2.117 3.192 ( -1.377 -1.193 -0.107) 1.825 3.278 ( 0.179 0.215 0.251) 0.376 3.393 ( -0.472 -1.577 1.166) 2.017 3.409 ( -0.523 -3.436 -1.595) 3.824 3.462 ( -0.809 2.625 -0.246) 2.758 3.529 ( -1.286 -2.064 0.751) 2.545 3.780 ( 0.052 -7.556 0.378) 7.565 3.815 ( 0.080 -1.677 -0.356) 1.716 3.899 ( 1.596 3.698 -0.602) 4.072 3.906 ( 1.510 0.689 -0.170) 1.669 4.094 ( 0.144 -11.273 -0.251) 11.277 4.238 ( 2.528 -7.602 0.754) 8.046 5.087 ( -0.186 2.444 0.463) 2.494 5.203 ( -1.121 -5.556 0.571) 5.697 5.375 ( 0.381 -0.713 -1.969) 2.128 5.484 ( 0.027 -4.891 1.727) 5.187 5.546 ( 6.913 -0.770 -4.710) 8.400 5.571 ( 1.839 -1.164 2.084) 3.013 5.750 ( 1.328 -4.748 2.736) 5.638 5.798 ( -1.414 -9.610 -0.633) 9.734 5.813 ( 1.006 3.555 -0.109) 3.697 6.138 ( 0.648 10.833 4.529) 11.760 6.202 ( 3.405 -0.656 1.864) 3.937 6.365 ( -5.463 4.893 -9.709) 12.167 6.620 ( 0.721 11.284 -0.981) 11.349 6.803 ( -3.845 1.310 3.500) 5.362 6.910 ( -4.163 -2.657 -4.985) 7.017 7.109 ( -0.215 5.649 1.138) 5.766 7.263 ( 1.353 -7.603 0.555) 7.743 7.638 ( 3.055 -0.573 -0.837) 3.219 7.660 ( -1.566 -5.940 1.285) 6.276 7.778 ( 1.433 -1.578 3.082) 3.748 14.262 ( 0.226 0.641 0.229) 0.717 14.321 ( -0.043 -0.353 0.294) 0.461 14.463 ( -0.308 3.283 -0.289) 3.311 14.520 ( -0.771 1.689 0.463) 1.914 14.617 ( 4.383 2.512 0.546) 5.082 14.673 ( 4.558 1.116 6.187) 7.765 14.711 ( -3.326 1.468 1.508) 3.936 14.820 ( -5.438 -2.305 -3.129) 6.684 14.876 ( -4.205 -3.256 -6.505) 8.403 15.145 ( -0.778 -9.562 -3.759) 10.304 15.545 ( 2.418 4.786 3.210) 6.249 15.819 ( 1.716 -2.583 0.461) 3.135 16.265 ( 0.229 -0.025 0.190) 0.299 16.325 ( -0.422 -1.306 -0.096) 1.376 16.373 ( 1.066 0.604 -0.218) 1.244 16.394 ( -0.272 -0.130 0.674) 0.739 ======================= Grid point 15 (10/52) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 0.000 8.449 0.000) 8.449 0.695 ( 0.000 -7.346 0.000) 7.346 0.711 ( 0.000 9.475 0.000) 9.475 0.866 ( 0.000 -6.127 0.000) 6.127 1.023 ( 0.000 3.738 0.000) 3.738 1.042 ( 0.000 0.773 0.000) 0.773 1.121 ( 0.000 3.066 0.000) 3.066 1.129 ( 0.000 -1.042 0.000) 1.042 1.146 ( 0.000 3.743 0.000) 3.743 1.148 ( 0.000 -1.046 0.000) 1.046 1.216 ( 0.000 3.113 0.000) 3.113 1.220 ( 0.000 2.501 0.000) 2.501 1.269 ( 0.000 -0.503 0.000) 0.503 1.275 ( 0.000 -2.617 0.000) 2.617 1.344 ( 0.000 -1.279 0.000) 1.279 1.370 ( 0.000 -1.256 0.000) 1.256 1.389 ( 0.000 1.791 0.000) 1.791 1.398 ( 0.000 0.993 0.000) 0.993 1.436 ( 0.000 2.893 0.000) 2.893 1.464 ( 0.000 0.303 0.000) 0.303 1.467 ( 0.000 1.294 0.000) 1.294 1.503 ( 0.000 2.467 0.000) 2.467 1.524 ( 0.000 -2.882 0.000) 2.882 1.535 ( 0.000 2.699 0.000) 2.699 1.579 ( 0.000 3.069 0.000) 3.069 1.591 ( 0.000 0.656 0.000) 0.656 1.625 ( 0.000 3.736 0.000) 3.736 1.654 ( 0.000 -3.244 0.000) 3.244 1.678 ( 0.000 -3.711 0.000) 3.711 1.679 ( 0.000 -1.881 0.000) 1.881 1.761 ( 0.000 -4.027 0.000) 4.027 1.797 ( 0.000 -2.464 0.000) 2.464 1.840 ( 0.000 4.596 0.000) 4.596 1.888 ( 0.000 -0.583 0.000) 0.583 1.918 ( 0.000 -5.690 0.000) 5.690 1.944 ( 0.000 6.800 0.000) 6.800 1.944 ( 0.000 -5.634 0.000) 5.634 2.048 ( 0.000 -2.769 0.000) 2.769 2.079 ( 0.000 3.585 0.000) 3.585 2.100 ( 0.000 1.875 0.000) 1.875 2.120 ( 0.000 -1.097 0.000) 1.097 2.162 ( 0.000 -4.208 0.000) 4.208 2.199 ( 0.000 0.184 0.000) 0.184 2.249 ( 0.000 -3.468 0.000) 3.468 2.355 ( 0.000 2.635 0.000) 2.635 2.400 ( 0.000 0.901 0.000) 0.901 2.405 ( 0.000 0.259 0.000) 0.259 2.434 ( 0.000 -2.608 0.000) 2.608 2.563 ( 0.000 0.058 0.000) 0.058 2.567 ( 0.000 1.526 0.000) 1.526 2.580 ( 0.000 1.034 0.000) 1.034 2.607 ( 0.000 -1.790 0.000) 1.790 2.723 ( 0.000 1.930 0.000) 1.930 2.733 ( 0.000 1.628 0.000) 1.628 2.805 ( 0.000 0.629 0.000) 0.629 2.806 ( 0.000 1.729 0.000) 1.729 2.842 ( 0.000 -1.793 0.000) 1.793 2.884 ( 0.000 -6.758 0.000) 6.758 3.005 ( 0.000 1.208 0.000) 1.208 3.019 ( 0.000 -0.039 0.000) 0.039 3.217 ( 0.000 2.221 0.000) 2.221 3.261 ( 0.000 -1.917 0.000) 1.917 3.401 ( 0.000 0.392 0.000) 0.392 3.431 ( 0.000 -2.203 0.000) 2.203 3.605 ( 0.000 1.630 0.000) 1.630 3.648 ( 0.000 -2.453 0.000) 2.453 3.685 ( 0.000 4.591 0.000) 4.591 3.756 ( 0.000 -0.617 0.000) 0.617 3.779 ( 0.000 -1.665 0.000) 1.665 3.823 ( 0.000 -7.360 0.000) 7.360 3.951 ( 0.000 -0.451 0.000) 0.451 3.988 ( 0.000 -4.077 0.000) 4.077 5.170 ( 0.000 1.346 0.000) 1.346 5.200 ( 0.000 -1.552 0.000) 1.552 5.307 ( 0.000 1.893 0.000) 1.893 5.339 ( 0.000 -1.492 0.000) 1.492 5.426 ( 0.000 -1.365 0.000) 1.365 5.439 ( 0.000 -2.452 0.000) 2.452 5.691 ( 0.000 -1.571 0.000) 1.571 5.712 ( 0.000 2.978 0.000) 2.978 5.734 ( 0.000 -3.554 0.000) 3.554 5.783 ( 0.000 -5.564 0.000) 5.564 6.374 ( 0.000 12.480 0.000) 12.480 6.659 ( 0.000 -15.124 0.000) 15.124 6.910 ( 0.000 10.205 0.000) 10.205 6.957 ( 0.000 6.697 0.000) 6.697 7.124 ( 0.000 3.682 0.000) 3.682 7.131 ( 0.000 -4.589 0.000) 4.589 7.207 ( 0.000 3.918 0.000) 3.918 7.415 ( 0.000 -11.945 0.000) 11.945 7.572 ( 0.000 4.451 0.000) 4.451 7.637 ( 0.000 -2.537 0.000) 2.537 14.268 ( 0.000 1.057 0.000) 1.057 14.289 ( 0.000 -1.149 0.000) 1.149 14.507 ( 0.000 0.546 0.000) 0.546 14.509 ( 0.000 0.235 0.000) 0.235 14.537 ( 0.000 0.551 0.000) 0.551 14.556 ( 0.000 -0.948 0.000) 0.948 14.786 ( 0.000 2.478 0.000) 2.478 14.854 ( 0.000 -4.721 0.000) 4.721 15.233 ( 0.000 0.910 0.000) 0.910 15.277 ( 0.000 -3.346 0.000) 3.346 15.443 ( 0.000 6.705 0.000) 6.705 15.545 ( 0.000 -3.757 0.000) 3.757 16.274 ( 0.000 1.591 0.000) 1.591 16.310 ( 0.000 -1.971 0.000) 1.971 16.360 ( 0.000 0.111 0.000) 0.111 16.366 ( 0.000 -0.316 0.000) 0.316 ======================= Grid point 16 (11/52) ======================= q-point: ( 0.20 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 3.173 6.704 -0.571) 7.439 0.644 ( -3.697 5.484 -1.993) 6.908 0.712 ( -0.310 -3.672 -1.582) 4.010 0.786 ( -5.587 -5.617 -2.775) 8.394 0.977 ( -2.638 3.422 -2.138) 4.821 1.021 ( -2.030 -1.310 -4.584) 5.182 1.079 ( -2.221 3.713 0.975) 4.435 1.108 ( -0.268 0.818 0.435) 0.964 1.118 ( -2.705 1.446 0.290) 3.081 1.165 ( -3.365 0.271 -0.016) 3.376 1.204 ( 0.528 0.377 -1.015) 1.205 1.231 ( 1.730 2.401 1.334) 3.246 1.269 ( -1.082 -0.764 -2.091) 2.475 1.278 ( -0.516 1.035 0.690) 1.346 1.313 ( -3.410 -0.634 -3.500) 4.927 1.322 ( -2.808 -1.093 -2.416) 3.862 1.394 ( 1.874 2.004 1.662) 3.207 1.401 ( -0.176 0.475 0.383) 0.635 1.432 ( -3.567 2.422 2.793) 5.137 1.459 ( 2.119 2.440 1.674) 3.640 1.482 ( 1.051 0.171 -0.182) 1.080 1.540 ( 2.033 -1.998 3.392) 4.431 1.547 ( 1.923 0.606 0.380) 2.052 1.581 ( 1.793 2.284 3.379) 4.455 1.602 ( 1.068 1.271 0.303) 1.687 1.614 ( 0.575 2.440 3.189) 4.056 1.643 ( 0.671 0.764 4.471) 4.586 1.670 ( 1.389 -2.450 -0.865) 2.946 1.704 ( 3.633 -0.504 0.690) 3.732 1.729 ( 4.430 -2.916 1.712) 5.573 1.741 ( -0.640 -3.155 -1.057) 3.389 1.785 ( -1.035 -3.466 -0.004) 3.617 1.828 ( -1.065 1.703 -1.913) 2.774 1.865 ( -1.287 -1.514 -3.598) 4.111 1.902 ( -1.857 -2.025 2.475) 3.698 1.912 ( -2.156 -0.373 -1.727) 2.788 1.956 ( 0.988 3.420 -0.954) 3.686 2.015 ( -1.308 -1.205 0.794) 1.948 2.060 ( -3.270 1.150 0.397) 3.489 2.089 ( 0.082 -1.289 -3.224) 3.473 2.124 ( -0.881 -0.537 -0.965) 1.413 2.142 ( -2.706 -2.847 1.292) 4.135 2.194 ( 0.176 2.506 2.032) 3.231 2.280 ( 2.407 -4.447 0.758) 5.113 2.345 ( -1.057 3.803 0.448) 3.972 2.394 ( 0.045 1.528 -0.886) 1.767 2.416 ( 1.384 -0.311 -1.644) 2.171 2.431 ( 0.520 -2.597 -1.471) 3.030 2.511 ( -3.656 1.585 -0.628) 4.034 2.559 ( -1.774 -2.580 -0.298) 3.145 2.590 ( 1.258 1.305 -0.170) 1.821 2.620 ( 1.840 -0.916 0.332) 2.082 2.707 ( -1.715 2.850 -0.938) 3.456 2.757 ( 0.269 0.744 0.143) 0.804 2.808 ( -0.300 0.419 1.576) 1.658 2.826 ( 0.766 -0.507 1.845) 2.061 2.837 ( 0.001 -1.725 0.543) 1.808 2.847 ( -2.959 -3.724 -0.882) 4.837 2.999 ( -0.114 1.360 -0.983) 1.681 3.020 ( 0.653 -0.959 -1.942) 2.262 3.221 ( -0.391 1.784 0.424) 1.875 3.264 ( 0.212 -1.823 0.150) 1.841 3.379 ( -1.627 -0.378 -1.284) 2.107 3.396 ( -3.145 -1.568 -0.144) 3.517 3.548 ( -4.537 0.331 1.478) 4.783 3.558 ( -5.690 0.575 1.112) 5.826 3.711 ( 0.556 1.728 -0.137) 1.821 3.788 ( 1.992 0.492 -0.352) 2.082 3.821 ( 2.030 -5.998 -0.537) 6.355 3.836 ( 3.104 -4.612 -0.848) 5.624 3.977 ( 2.631 1.243 0.181) 2.916 4.036 ( 4.320 -4.590 0.152) 6.305 5.127 ( -2.637 1.472 1.800) 3.516 5.162 ( -3.133 -2.363 1.725) 4.286 5.387 ( 3.638 1.447 -4.381) 5.876 5.416 ( 9.110 -0.835 -5.628) 10.740 5.423 ( 0.552 -0.317 1.576) 1.700 5.461 ( 3.060 -3.161 1.607) 4.684 5.669 ( -0.181 -0.990 -2.554) 2.745 5.679 ( 0.118 -2.817 -2.244) 3.603 5.818 ( 5.005 3.216 5.631) 8.191 5.910 ( 8.881 -6.254 7.076) 12.964 6.356 ( -2.748 12.285 2.911) 12.921 6.611 ( -5.459 -11.536 0.840) 12.790 6.839 ( -4.664 11.601 -9.052) 15.437 6.907 ( -4.249 7.641 -0.825) 8.782 7.034 ( -5.900 -5.910 -9.751) 12.838 7.056 ( -3.697 -7.915 -1.294) 8.831 7.263 ( 4.052 11.071 3.814) 12.391 7.486 ( 2.402 -11.079 4.408) 12.164 7.613 ( 2.529 3.011 2.619) 4.725 7.663 ( 2.099 -2.151 2.545) 3.938 14.272 ( 0.263 1.085 0.330) 1.164 14.295 ( 0.296 -1.225 0.718) 1.450 14.499 ( 0.525 1.719 0.035) 1.798 14.531 ( 1.947 -1.131 0.647) 2.342 14.568 ( 1.783 1.600 2.755) 3.651 14.595 ( 2.380 -0.446 3.937) 4.622 14.772 ( -1.693 1.756 0.831) 2.577 14.823 ( -3.496 -3.780 0.065) 5.149 15.085 ( -7.974 1.574 -11.646) 14.202 15.135 ( -7.027 -3.627 -11.032) 13.574 15.548 ( 5.049 6.038 6.976) 10.517 15.655 ( 5.846 -4.831 5.164) 9.175 16.273 ( -0.049 1.317 0.105) 1.322 16.305 ( -0.477 -1.792 -0.093) 1.856 16.366 ( 0.744 0.589 0.162) 0.963 16.379 ( 0.700 -0.616 0.683) 1.155 ======================= Grid point 17 (12/52) ======================= q-point: ( 0.40 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( -2.697 3.119 -1.249) 4.308 0.612 ( -1.885 -3.154 -2.976) 4.728 0.694 ( 2.652 1.399 0.132) 3.001 0.732 ( -1.363 -1.832 0.277) 2.300 0.930 ( -1.249 1.605 -1.519) 2.538 0.952 ( -1.355 -0.568 -3.663) 3.946 1.059 ( -1.042 4.567 0.980) 4.786 1.102 ( -0.663 2.190 1.433) 2.700 1.109 ( -0.103 1.311 2.311) 2.659 1.127 ( -0.568 2.193 -0.385) 2.298 1.169 ( -3.213 -0.614 -2.600) 4.178 1.200 ( -2.058 0.576 -0.187) 2.145 1.244 ( -1.155 -1.727 -1.882) 2.803 1.267 ( 1.572 2.548 -0.640) 3.062 1.277 ( -0.697 -0.991 0.379) 1.269 1.316 ( 1.143 -1.419 -0.222) 1.836 1.358 ( -2.144 0.375 -0.628) 2.266 1.373 ( -2.236 -1.058 -0.412) 2.508 1.449 ( 1.156 3.747 0.631) 3.972 1.481 ( -0.949 -0.580 0.920) 1.443 1.518 ( 0.452 2.768 2.332) 3.647 1.578 ( 1.009 -0.845 1.228) 1.800 1.583 ( 2.134 2.781 1.993) 4.033 1.607 ( -0.284 1.416 1.041) 1.780 1.634 ( 1.398 1.208 1.329) 2.276 1.651 ( 0.425 -0.513 1.978) 2.087 1.667 ( -0.377 -1.294 1.224) 1.821 1.673 ( 0.062 -1.316 0.676) 1.481 1.724 ( -0.521 -4.375 -3.840) 5.845 1.728 ( -1.945 -3.989 0.284) 4.447 1.804 ( 3.485 0.701 2.812) 4.533 1.816 ( 2.065 -1.968 -0.219) 2.861 1.830 ( 0.641 -0.185 -2.407) 2.498 1.849 ( 3.228 -0.395 0.122) 3.254 1.865 ( -0.105 2.140 -1.845) 2.828 1.893 ( -0.639 -0.722 0.566) 1.118 1.961 ( -1.057 1.483 0.706) 1.953 1.991 ( -2.691 -1.001 -0.481) 2.911 2.033 ( 1.085 1.778 0.419) 2.125 2.069 ( 0.424 -0.535 -2.488) 2.580 2.081 ( -2.579 -0.321 0.539) 2.654 2.092 ( -3.396 -1.041 0.948) 3.676 2.226 ( 1.152 1.709 1.072) 2.323 2.299 ( -0.758 -2.436 0.508) 2.601 2.345 ( 1.365 4.578 -0.282) 4.785 2.399 ( 1.008 -0.234 -0.970) 1.418 2.412 ( -0.602 1.008 -0.379) 1.234 2.436 ( -0.992 3.621 -2.117) 4.310 2.478 ( 2.079 -5.138 1.264) 5.685 2.533 ( -1.062 -3.968 -1.394) 4.338 2.613 ( 1.512 0.330 -0.050) 1.549 2.647 ( 0.501 -2.395 0.316) 2.468 2.658 ( -2.115 2.400 0.531) 3.243 2.703 ( -4.858 -1.914 -0.901) 5.298 2.809 ( -0.333 -1.052 0.670) 1.291 2.818 ( 0.128 -1.116 -1.052) 1.539 2.826 ( -0.510 2.596 1.570) 3.076 2.874 ( 1.414 -1.575 0.998) 2.340 2.990 ( -0.249 1.313 -0.760) 1.538 3.016 ( 0.299 -1.296 -1.311) 1.867 3.201 ( -1.217 2.487 -0.106) 2.771 3.269 ( 0.065 -2.929 0.203) 2.937 3.338 ( -1.598 -0.611 -0.248) 1.729 3.362 ( -0.953 -2.044 0.073) 2.257 3.505 ( -0.887 0.475 0.254) 1.038 3.510 ( -1.332 0.265 0.554) 1.466 3.713 ( -0.036 1.573 0.022) 1.573 3.801 ( 0.173 -1.438 -0.134) 1.454 3.848 ( 1.256 -5.651 -0.325) 5.798 3.879 ( 1.503 -3.383 -0.200) 3.707 4.015 ( 1.251 3.022 0.097) 3.272 4.098 ( 2.106 -5.739 0.048) 6.114 5.118 ( 0.012 0.771 0.932) 1.210 5.136 ( -1.196 -1.602 0.903) 2.193 5.389 ( 0.364 1.450 -2.141) 2.612 5.417 ( 0.056 -1.910 -0.509) 1.978 5.523 ( 3.928 -0.829 -1.377) 4.245 5.535 ( 3.149 -1.921 -0.247) 3.698 5.664 ( -0.156 -2.586 0.210) 2.599 5.672 ( 0.434 -2.942 -1.180) 3.199 5.947 ( 4.523 7.757 3.189) 9.529 6.096 ( 6.161 -7.418 3.545) 10.274 6.355 ( 0.626 10.953 6.821) 12.919 6.486 ( -7.343 1.488 -5.390) 9.229 6.739 ( -0.926 -0.554 0.650) 1.259 6.815 ( -3.298 1.037 -7.534) 8.289 6.863 ( -5.447 2.719 -3.161) 6.859 7.033 ( -0.278 -9.237 0.017) 9.241 7.336 ( 1.885 10.069 1.599) 10.368 7.519 ( -0.042 -8.104 1.293) 8.207 7.661 ( 1.336 1.882 0.935) 2.490 7.716 ( 1.324 -3.693 1.906) 4.361 14.278 ( 0.166 1.120 0.218) 1.153 14.304 ( 0.179 -1.332 0.393) 1.400 14.530 ( 2.498 3.498 0.593) 4.339 14.566 ( -0.134 1.693 0.643) 1.816 14.625 ( 3.428 0.008 2.944) 4.518 14.673 ( 2.080 -2.373 4.451) 5.456 14.741 ( -2.863 1.262 0.663) 3.198 14.761 ( -1.957 -1.533 0.686) 2.579 14.886 ( -5.787 2.901 -9.258) 11.297 14.981 ( -2.993 -6.938 -6.496) 9.964 15.646 ( 2.098 5.443 2.702) 6.428 15.747 ( 1.986 -4.729 1.698) 5.403 16.274 ( 0.029 0.871 0.077) 0.874 16.297 ( -0.278 -1.433 -0.076) 1.462 16.382 ( 0.865 0.413 0.002) 0.958 16.390 ( -0.014 -0.317 0.548) 0.633 ======================= Grid point 35 (13/52) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.219 ( 2.165 0.000 12.044) 12.237 0.264 ( -3.276 0.000 14.242) 14.614 0.432 ( 5.177 0.000 22.925) 23.502 0.596 ( -6.136 0.000 0.090) 6.136 0.811 ( 2.016 0.000 4.383) 4.824 0.839 ( -2.263 0.000 -5.537) 5.981 0.915 ( 2.559 0.000 7.300) 7.735 0.986 ( 3.131 0.000 -6.173) 6.921 1.000 ( 5.808 0.000 -7.902) 9.807 1.062 ( -0.001 0.000 0.436) 0.436 1.082 ( 3.519 0.000 -1.974) 4.035 1.156 ( -2.529 0.000 3.308) 4.164 1.156 ( 3.524 0.000 1.571) 3.858 1.234 ( -3.319 0.000 1.062) 3.485 1.265 ( -2.698 0.000 1.521) 3.097 1.354 ( -0.612 0.000 2.073) 2.161 1.362 ( -0.205 0.000 -1.025) 1.046 1.405 ( -0.878 0.000 5.126) 5.201 1.420 ( -1.713 0.000 -0.225) 1.728 1.437 ( 4.979 0.000 1.047) 5.088 1.441 ( -0.545 0.000 2.741) 2.795 1.469 ( -0.427 0.000 -0.025) 0.427 1.529 ( -1.940 0.000 1.169) 2.265 1.564 ( -0.834 0.000 -0.758) 1.127 1.607 ( -0.301 0.000 -2.174) 2.194 1.641 ( -0.791 0.000 -2.318) 2.449 1.642 ( 3.063 0.000 -1.783) 3.544 1.666 ( -1.312 0.000 -2.253) 2.607 1.724 ( -2.530 0.000 -2.516) 3.568 1.796 ( 1.924 0.000 -0.039) 1.924 1.809 ( -0.855 0.000 -4.264) 4.349 1.867 ( 6.420 0.000 -3.664) 7.392 1.885 ( -1.223 0.000 1.788) 2.167 1.908 ( -5.859 0.000 5.163) 7.809 1.933 ( 0.103 0.000 -2.604) 2.607 1.989 ( -3.494 0.000 -1.398) 3.764 2.025 ( 2.227 0.000 3.965) 4.547 2.053 ( 0.957 0.000 -11.377) 11.417 2.100 ( -1.497 0.000 -0.608) 1.616 2.140 ( -1.524 0.000 0.514) 1.609 2.174 ( 1.704 0.000 1.136) 2.048 2.219 ( -0.902 0.000 -5.702) 5.773 2.248 ( 2.063 0.000 3.013) 3.652 2.297 ( -4.141 0.000 -3.282) 5.284 2.308 ( -0.021 0.000 -0.430) 0.431 2.355 ( 6.251 0.000 -2.690) 6.805 2.447 ( -0.957 0.000 0.997) 1.382 2.484 ( 0.894 0.000 -1.356) 1.625 2.555 ( -0.664 0.000 -0.893) 1.113 2.583 ( -0.182 0.000 -0.133) 0.225 2.645 ( 2.232 0.000 0.784) 2.366 2.661 ( 1.423 0.000 -1.233) 1.883 2.666 ( -2.179 0.000 3.720) 4.311 2.734 ( 3.841 0.000 2.706) 4.698 2.785 ( 0.083 0.000 2.145) 2.147 2.868 ( -1.140 0.000 0.011) 1.140 2.903 ( 0.676 0.000 1.645) 1.779 2.943 ( 0.498 0.000 1.813) 1.881 2.989 ( 0.298 0.000 1.551) 1.579 3.116 ( -3.015 0.000 1.474) 3.356 3.285 ( 5.492 0.000 -2.020) 5.852 3.329 ( -1.581 0.000 1.396) 2.109 3.351 ( -0.483 0.000 -3.463) 3.496 3.458 ( 0.326 0.000 -2.119) 2.144 3.561 ( -1.331 0.000 0.846) 1.577 3.643 ( 2.518 0.000 0.288) 2.535 3.667 ( 0.234 0.000 -0.782) 0.816 3.681 ( -0.647 0.000 -2.023) 2.124 3.925 ( -1.502 0.000 1.871) 2.399 4.103 ( 1.221 0.000 -1.869) 2.232 4.210 ( 1.811 0.000 1.729) 2.504 4.390 ( -1.957 0.000 -3.035) 3.611 5.136 ( -3.931 0.000 2.630) 4.729 5.259 ( -1.531 0.000 3.979) 4.264 5.283 ( 2.435 0.000 -1.704) 2.972 5.457 ( 2.301 0.000 0.263) 2.316 5.593 ( -2.617 0.000 3.802) 4.615 5.732 ( 0.270 0.000 -0.666) 0.718 5.737 ( -24.614 0.000 -1.012) 24.635 5.985 ( -0.785 0.000 4.088) 4.163 6.006 ( 1.689 0.000 -8.398) 8.566 6.176 ( -6.889 0.000 3.891) 7.912 6.259 ( -3.648 0.000 0.967) 3.774 6.271 ( -5.826 0.000 4.859) 7.586 6.276 ( -1.543 0.000 -2.892) 3.278 6.624 ( 2.112 0.000 -4.360) 4.845 6.721 ( -1.800 0.000 2.060) 2.736 7.253 ( 11.650 0.000 -9.531) 15.052 7.437 ( -6.452 0.000 2.156) 6.803 7.548 ( -0.511 0.000 -0.903) 1.037 7.653 ( 19.742 0.000 0.766) 19.757 7.816 ( 1.366 0.000 -3.052) 3.344 14.244 ( 0.349 0.000 1.796) 1.830 14.323 ( 0.805 0.000 -0.875) 1.190 14.431 ( -2.374 0.000 -0.509) 2.428 14.487 ( -3.942 0.000 1.586) 4.249 14.496 ( 2.660 0.000 0.602) 2.727 14.565 ( -1.923 0.000 2.121) 2.863 14.780 ( 3.756 0.000 -6.448) 7.462 14.917 ( 5.943 0.000 -0.543) 5.968 15.248 ( -4.196 0.000 8.896) 9.836 15.281 ( 5.221 0.000 -1.403) 5.406 15.416 ( -1.905 0.000 -1.215) 2.260 15.740 ( -4.876 0.000 -4.611) 6.711 16.296 ( -0.012 0.000 0.188) 0.189 16.319 ( 1.038 0.000 -0.330) 1.089 16.354 ( -0.070 0.000 0.227) 0.237 16.390 ( -0.166 0.000 -0.592) 0.615 ======================= Grid point 36 (14/52) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( 2.153 0.000 8.193) 8.471 0.378 ( 8.248 0.000 10.248) 13.155 0.485 ( -6.229 0.000 2.509) 6.715 0.762 ( -2.154 0.000 -6.306) 6.663 0.795 ( 15.966 0.000 17.203) 23.470 0.863 ( 2.451 0.000 -0.793) 2.576 0.963 ( -3.051 0.000 -2.002) 3.649 0.992 ( -2.991 0.000 1.440) 3.320 0.995 ( 0.773 0.000 -3.155) 3.249 1.046 ( 2.837 0.000 -5.046) 5.788 1.082 ( -1.753 0.000 0.282) 1.775 1.143 ( -3.574 0.000 2.745) 4.507 1.189 ( -0.268 0.000 1.860) 1.879 1.214 ( -0.407 0.000 1.441) 1.498 1.248 ( -1.935 0.000 -0.950) 2.156 1.272 ( -2.726 0.000 -1.090) 2.936 1.372 ( -4.441 0.000 5.328) 6.936 1.394 ( 0.368 0.000 3.061) 3.083 1.408 ( 1.168 0.000 2.205) 2.496 1.458 ( 1.630 0.000 3.600) 3.952 1.501 ( 4.222 0.000 -2.046) 4.692 1.510 ( -2.433 0.000 -1.877) 3.073 1.541 ( 1.659 0.000 -1.376) 2.156 1.555 ( -2.061 0.000 -4.604) 5.044 1.557 ( 2.399 0.000 1.355) 2.755 1.615 ( 1.461 0.000 -0.124) 1.466 1.659 ( -0.411 0.000 -1.236) 1.302 1.695 ( 1.025 0.000 -2.547) 2.746 1.700 ( 3.173 0.000 -1.112) 3.362 1.750 ( -7.484 0.000 -3.095) 8.099 1.784 ( -2.419 0.000 -1.429) 2.810 1.820 ( -3.974 0.000 -1.285) 4.176 1.850 ( -3.659 0.000 2.351) 4.349 1.906 ( 1.175 0.000 4.424) 4.578 1.913 ( -0.345 0.000 -3.006) 3.025 1.956 ( 4.253 0.000 -5.351) 6.835 2.020 ( 3.286 0.000 -8.596) 9.203 2.058 ( -1.042 0.000 0.332) 1.094 2.083 ( -1.320 0.000 1.802) 2.233 2.133 ( -6.118 0.000 -3.932) 7.273 2.159 ( 0.611 0.000 -1.369) 1.499 2.206 ( -0.688 0.000 5.359) 5.403 2.212 ( 3.035 0.000 -3.446) 4.592 2.230 ( -5.114 0.000 1.669) 5.379 2.296 ( 0.137 0.000 0.192) 0.236 2.438 ( 1.098 0.000 -2.298) 2.547 2.462 ( 4.593 0.000 -0.918) 4.684 2.467 ( -1.146 0.000 -1.151) 1.624 2.542 ( -2.169 0.000 0.996) 2.387 2.564 ( -1.675 0.000 -0.722) 1.824 2.657 ( -0.245 0.000 1.545) 1.564 2.686 ( 2.225 0.000 -0.773) 2.355 2.703 ( 2.513 0.000 2.304) 3.410 2.764 ( -2.207 0.000 -1.001) 2.423 2.836 ( 4.044 0.000 0.371) 4.061 2.840 ( -1.494 0.000 -0.797) 1.693 2.910 ( 0.099 0.000 -1.371) 1.374 2.965 ( 0.311 0.000 2.227) 2.248 3.031 ( 1.081 0.000 5.003) 5.119 3.070 ( -4.056 0.000 1.455) 4.309 3.294 ( -1.170 0.000 0.488) 1.267 3.325 ( 0.531 0.000 0.095) 0.539 3.336 ( 0.862 0.000 -2.511) 2.655 3.388 ( -4.015 0.000 -2.894) 4.950 3.501 ( -4.133 0.000 -0.112) 4.134 3.621 ( -0.355 0.000 -0.683) 0.770 3.709 ( 3.574 0.000 0.520) 3.612 3.772 ( 5.609 0.000 -0.946) 5.688 3.907 ( -1.612 0.000 1.568) 2.248 4.112 ( 1.012 0.000 -1.854) 2.112 4.274 ( 3.209 0.000 1.989) 3.776 4.349 ( -0.245 0.000 -2.893) 2.904 5.085 ( -3.478 0.000 3.374) 4.846 5.312 ( 4.279 0.000 -0.940) 4.381 5.350 ( 5.159 0.000 -0.429) 5.176 5.483 ( -1.487 0.000 5.723) 5.913 5.492 ( 1.047 0.000 0.473) 1.149 5.704 ( 2.873 0.000 4.125) 5.028 5.734 ( 0.587 0.000 -1.110) 1.255 5.955 ( -0.804 0.000 -7.668) 7.710 5.985 ( -2.380 0.000 5.086) 5.616 6.124 ( -4.960 0.000 11.136) 12.191 6.171 ( -4.394 0.000 2.407) 5.010 6.304 ( 5.178 0.000 -4.540) 6.886 6.319 ( 2.987 0.000 4.381) 5.302 6.654 ( -6.248 0.000 0.277) 6.254 6.665 ( 5.668 0.000 -5.403) 7.831 7.238 ( -5.743 0.000 -7.736) 9.634 7.451 ( 5.522 0.000 1.654) 5.764 7.539 ( 0.861 0.000 -2.185) 2.348 7.777 ( 0.540 0.000 -2.725) 2.778 7.808 ( 0.386 0.000 -3.824) 3.844 14.260 ( -0.061 0.000 1.297) 1.299 14.337 ( 1.307 0.000 -0.607) 1.441 14.378 ( -2.466 0.000 2.306) 3.376 14.464 ( -3.910 0.000 -2.125) 4.450 14.502 ( 2.079 0.000 0.871) 2.254 14.629 ( 6.028 0.000 4.359) 7.439 14.798 ( 0.102 0.000 -4.505) 4.506 14.800 ( -9.235 0.000 -1.824) 9.413 15.172 ( -6.356 0.000 2.118) 6.700 15.383 ( 4.005 0.000 1.922) 4.443 15.430 ( 1.314 0.000 3.982) 4.193 15.739 ( 4.492 0.000 -7.429) 8.681 16.293 ( -0.401 0.000 0.071) 0.408 16.329 ( 0.511 0.000 -0.797) 0.947 16.357 ( 0.106 0.000 0.998) 1.003 16.388 ( 0.417 0.000 -0.657) 0.778 ======================= Grid point 37 (15/52) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.320 ( -5.510 0.000 0.987) 5.597 0.488 ( 0.312 0.000 8.031) 8.037 0.584 ( 3.494 0.000 2.690) 4.409 0.690 ( 0.880 0.000 -0.266) 0.919 0.813 ( -3.497 0.000 -7.803) 8.551 0.859 ( -0.414 0.000 -5.299) 5.316 0.955 ( -2.006 0.000 -4.865) 5.262 0.966 ( -2.493 0.000 -0.928) 2.660 1.039 ( -0.059 0.000 -5.515) 5.516 1.076 ( 1.238 0.000 0.573) 1.364 1.091 ( -1.369 0.000 -0.212) 1.386 1.152 ( 7.631 0.000 8.384) 11.337 1.175 ( -1.874 0.000 0.612) 1.972 1.205 ( -5.192 0.000 0.785) 5.251 1.210 ( 0.224 0.000 3.524) 3.531 1.243 ( 1.377 0.000 1.024) 1.716 1.372 ( -0.474 0.000 5.162) 5.184 1.391 ( -11.764 0.000 -2.685) 12.067 1.452 ( -0.798 0.000 1.867) 2.030 1.456 ( 3.348 0.000 2.569) 4.220 1.478 ( 0.784 0.000 -0.306) 0.842 1.504 ( 2.550 0.000 2.664) 3.688 1.519 ( -0.087 0.000 0.634) 0.640 1.544 ( 1.403 0.000 2.136) 2.555 1.611 ( -1.542 0.000 -0.104) 1.545 1.613 ( -1.537 0.000 -5.200) 5.422 1.626 ( 1.956 0.000 -0.016) 1.956 1.673 ( 1.643 0.000 0.690) 1.782 1.701 ( -1.440 0.000 -1.143) 1.838 1.754 ( 2.893 0.000 -3.971) 4.913 1.762 ( 2.051 0.000 2.877) 3.533 1.813 ( 0.632 0.000 -0.432) 0.765 1.813 ( 1.200 0.000 -3.887) 4.068 1.887 ( 0.712 0.000 -2.908) 2.994 1.921 ( -4.260 0.000 -2.494) 4.936 1.946 ( -0.825 0.000 3.319) 3.420 2.024 ( 1.637 0.000 -5.977) 6.197 2.037 ( 5.486 0.000 -8.496) 10.113 2.046 ( -0.606 0.000 2.918) 2.980 2.106 ( -1.280 0.000 -1.674) 2.107 2.136 ( -5.573 0.000 3.140) 6.396 2.179 ( 1.397 0.000 4.997) 5.188 2.231 ( 0.038 0.000 3.458) 3.458 2.282 ( -0.911 0.000 -0.909) 1.287 2.291 ( 5.721 0.000 -2.618) 6.291 2.408 ( -3.934 0.000 -1.659) 4.269 2.443 ( 1.219 0.000 -3.447) 3.656 2.501 ( -3.071 0.000 2.013) 3.672 2.524 ( 2.267 0.000 1.301) 2.614 2.534 ( -1.183 0.000 -0.146) 1.192 2.657 ( -0.655 0.000 -0.482) 0.814 2.715 ( 1.774 0.000 -1.565) 2.366 2.723 ( -1.580 0.000 -0.848) 1.794 2.743 ( 0.293 0.000 2.900) 2.915 2.823 ( 0.756 0.000 -0.999) 1.253 2.873 ( 1.441 0.000 -3.107) 3.425 2.893 ( -0.467 0.000 -2.694) 2.734 2.939 ( -5.200 0.000 2.266) 5.672 3.039 ( 0.706 0.000 0.012) 0.706 3.066 ( -0.604 0.000 3.467) 3.519 3.276 ( -1.183 0.000 -0.546) 1.303 3.306 ( -1.729 0.000 -0.059) 1.730 3.340 ( 0.004 0.000 1.619) 1.619 3.374 ( 3.196 0.000 -3.174) 4.504 3.459 ( -0.529 0.000 1.044) 1.170 3.611 ( -0.352 0.000 -1.633) 1.670 3.758 ( 0.921 0.000 1.312) 1.603 3.826 ( 1.572 0.000 -0.800) 1.764 3.901 ( -0.308 0.000 2.059) 2.082 4.108 ( 0.316 0.000 -2.541) 2.561 4.314 ( 0.172 0.000 0.194) 0.260 4.352 ( 2.454 0.000 -2.194) 3.292 5.060 ( -2.697 0.000 5.180) 5.840 5.375 ( 5.306 0.000 -3.733) 6.488 5.410 ( 1.589 0.000 -0.460) 1.654 5.485 ( -1.275 0.000 -3.447) 3.675 5.534 ( 1.594 0.000 2.491) 2.957 5.730 ( 0.484 0.000 -2.591) 2.636 5.788 ( 3.835 0.000 3.234) 5.017 5.926 ( 2.098 0.000 -2.500) 3.263 5.983 ( -2.025 0.000 6.679) 6.980 6.133 ( -5.182 0.000 15.541) 16.383 6.148 ( -1.073 0.000 4.306) 4.438 6.364 ( -2.620 0.000 5.184) 5.808 6.381 ( 5.416 0.000 -1.770) 5.698 6.570 ( -0.893 0.000 -0.900) 1.268 6.734 ( 7.423 0.000 -7.740) 10.724 7.065 ( -7.757 0.000 -7.115) 10.525 7.539 ( 1.636 0.000 -5.239) 5.489 7.545 ( 3.730 0.000 0.808) 3.817 7.732 ( -3.661 0.000 -0.273) 3.671 7.787 ( 0.753 0.000 -4.700) 4.760 14.253 ( -0.892 0.000 -0.226) 0.920 14.356 ( 1.302 0.000 -1.710) 2.149 14.379 ( 0.225 0.000 2.582) 2.592 14.397 ( -1.766 0.000 -0.908) 1.986 14.540 ( 0.844 0.000 0.978) 1.291 14.668 ( -4.049 0.000 -1.867) 4.459 14.683 ( -4.163 0.000 -6.578) 7.785 14.808 ( 6.519 0.000 6.377) 9.120 15.087 ( -4.087 0.000 -2.158) 4.621 15.421 ( -0.506 0.000 -0.711) 0.873 15.490 ( 0.551 0.000 7.857) 7.877 15.773 ( 4.637 0.000 -3.676) 5.917 16.287 ( -0.230 0.000 -0.050) 0.235 16.325 ( -0.138 0.000 -1.284) 1.291 16.368 ( 0.096 0.000 1.291) 1.295 16.394 ( 0.575 0.000 -0.337) 0.667 ======================= Grid point 38 (16/52) ======================= q-point: (-0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.228 ( -6.039 0.000 1.462) 6.213 0.417 ( -12.678 0.000 -5.996) 14.025 0.550 ( 1.733 0.000 7.347) 7.549 0.765 ( 2.043 0.000 -4.230) 4.697 0.811 ( -2.361 0.000 -1.837) 2.992 0.843 ( -1.702 0.000 4.725) 5.022 0.907 ( 3.214 0.000 -9.744) 10.261 0.908 ( -1.751 0.000 2.563) 3.104 0.969 ( -6.151 0.000 -3.334) 6.996 1.008 ( -5.203 0.000 -3.592) 6.323 1.096 ( 0.620 0.000 -2.821) 2.888 1.113 ( 3.251 0.000 0.588) 3.304 1.133 ( -3.208 0.000 2.071) 3.819 1.203 ( -2.435 0.000 2.378) 3.404 1.203 ( 3.381 0.000 3.369) 4.773 1.283 ( 1.926 0.000 1.021) 2.180 1.364 ( 0.215 0.000 -2.750) 2.759 1.374 ( -3.620 0.000 3.888) 5.312 1.438 ( -0.587 0.000 2.421) 2.491 1.460 ( -4.350 0.000 -1.850) 4.727 1.517 ( 3.034 0.000 -0.694) 3.113 1.548 ( -3.550 0.000 -4.424) 5.672 1.563 ( 1.359 0.000 1.009) 1.693 1.596 ( 3.728 0.000 -0.663) 3.786 1.600 ( 3.793 0.000 3.894) 5.436 1.616 ( 0.356 0.000 -0.118) 0.375 1.629 ( 3.637 0.000 2.591) 4.466 1.679 ( -1.599 0.000 -0.150) 1.606 1.684 ( 0.363 0.000 0.271) 0.453 1.773 ( 2.086 0.000 -2.786) 3.480 1.794 ( 2.598 0.000 0.411) 2.630 1.796 ( 0.142 0.000 0.838) 0.849 1.877 ( 1.817 0.000 -1.064) 2.106 1.883 ( 0.550 0.000 0.949) 1.096 1.930 ( 4.314 0.000 -1.755) 4.658 1.947 ( 1.717 0.000 1.901) 2.562 2.017 ( 1.369 0.000 -3.635) 3.884 2.038 ( -2.880 0.000 2.739) 3.975 2.082 ( -2.236 0.000 4.416) 4.949 2.089 ( 0.991 0.000 -1.326) 1.656 2.108 ( 7.925 0.000 -9.420) 12.310 2.209 ( -1.890 0.000 3.023) 3.565 2.257 ( 2.137 0.000 1.247) 2.474 2.279 ( 1.305 0.000 -1.198) 1.772 2.314 ( -3.977 0.000 -2.697) 4.805 2.364 ( 3.164 0.000 -1.982) 3.733 2.431 ( -0.061 0.000 -3.020) 3.020 2.468 ( -0.677 0.000 -2.538) 2.626 2.527 ( 0.266 0.000 0.746) 0.792 2.574 ( 2.099 0.000 2.817) 3.513 2.643 ( -0.634 0.000 0.670) 0.922 2.708 ( -0.134 0.000 1.407) 1.413 2.711 ( -1.046 0.000 -2.956) 3.136 2.757 ( -0.677 0.000 2.102) 2.208 2.812 ( -4.724 0.000 -2.849) 5.516 2.844 ( 1.671 0.000 -0.577) 1.767 2.871 ( -0.041 0.000 -1.435) 1.436 2.910 ( 0.190 0.000 0.931) 0.950 3.053 ( -2.454 0.000 1.053) 2.671 3.068 ( 2.143 0.000 1.526) 2.631 3.239 ( -2.299 0.000 -1.849) 2.950 3.310 ( 2.183 0.000 -0.034) 2.183 3.343 ( -0.565 0.000 1.472) 1.577 3.407 ( 1.952 0.000 -1.544) 2.489 3.487 ( 1.913 0.000 2.081) 2.827 3.587 ( -0.354 0.000 -2.802) 2.825 3.752 ( -2.339 0.000 0.942) 2.521 3.827 ( -0.969 0.000 -0.333) 1.024 3.916 ( 0.016 0.000 2.402) 2.402 4.098 ( 0.736 0.000 -2.899) 2.991 4.280 ( -3.342 0.000 -1.320) 3.593 4.387 ( 2.408 0.000 -1.024) 2.616 5.072 ( -0.071 0.000 6.109) 6.109 5.394 ( -3.953 0.000 -2.950) 4.933 5.422 ( 0.033 0.000 -3.633) 3.633 5.436 ( 3.767 0.000 -5.041) 6.293 5.536 ( -3.096 0.000 3.214) 4.463 5.727 ( 0.713 0.000 -1.647) 1.795 5.867 ( 2.588 0.000 4.606) 5.284 5.969 ( 4.472 0.000 -4.216) 6.146 6.008 ( -1.356 0.000 8.271) 8.381 6.130 ( -4.116 0.000 12.071) 12.753 6.184 ( 0.727 0.000 6.601) 6.641 6.356 ( -1.464 0.000 8.845) 8.966 6.428 ( -0.165 0.000 0.535) 0.560 6.611 ( 3.405 0.000 2.720) 4.358 6.782 ( -0.909 0.000 -4.875) 4.959 6.947 ( 5.801 0.000 -11.696) 13.055 7.506 ( -0.506 0.000 -10.326) 10.338 7.575 ( -0.690 0.000 0.354) 0.775 7.662 ( -4.407 0.000 0.468) 4.432 7.783 ( 2.300 0.000 -4.165) 4.758 14.237 ( -0.687 0.000 -0.127) 0.698 14.338 ( -0.599 0.000 -2.188) 2.269 14.406 ( 1.286 0.000 1.203) 1.761 14.416 ( 3.000 0.000 -0.559) 3.052 14.530 ( -2.044 0.000 3.303) 3.885 14.568 ( -3.868 0.000 -2.783) 4.765 14.644 ( 1.034 0.000 -2.362) 2.578 14.921 ( 1.449 0.000 -7.965) 8.096 15.047 ( 1.435 0.000 9.411) 9.519 15.365 ( -3.374 0.000 -3.748) 5.043 15.526 ( -2.441 0.000 6.611) 7.047 15.852 ( 5.521 0.000 -0.772) 5.574 16.287 ( 0.183 0.000 0.009) 0.183 16.312 ( -0.389 0.000 -1.053) 1.123 16.371 ( -0.552 0.000 0.748) 0.930 16.400 ( 0.181 0.000 -0.066) 0.193 ======================= Grid point 39 (17/52) ======================= q-point: (-0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.159 ( -4.141 0.000 8.246) 9.228 0.182 ( -8.825 0.000 4.175) 9.762 0.558 ( -22.806 0.000 11.804) 25.680 0.637 ( 1.528 0.000 4.603) 4.850 0.764 ( -1.639 0.000 2.309) 2.832 0.817 ( 3.050 0.000 5.003) 5.859 0.905 ( -0.532 0.000 -5.933) 5.957 0.946 ( 6.902 0.000 -6.959) 9.801 0.963 ( 3.574 0.000 -7.363) 8.184 1.020 ( 3.147 0.000 2.877) 4.264 1.058 ( -0.280 0.000 -5.087) 5.095 1.127 ( 0.776 0.000 -0.517) 0.932 1.179 ( -1.909 0.000 1.970) 2.743 1.225 ( 4.487 0.000 5.061) 6.763 1.296 ( -1.726 0.000 3.126) 3.571 1.306 ( 4.632 0.000 1.103) 4.761 1.326 ( 0.804 0.000 -2.434) 2.564 1.347 ( -0.387 0.000 2.823) 2.850 1.402 ( -1.895 0.000 1.965) 2.730 1.433 ( -1.905 0.000 1.213) 2.258 1.484 ( -1.625 0.000 1.053) 1.936 1.514 ( -3.732 0.000 -0.950) 3.851 1.565 ( 0.814 0.000 -2.079) 2.232 1.591 ( -3.671 0.000 1.478) 3.958 1.615 ( 1.420 0.000 -2.375) 2.767 1.632 ( -0.438 0.000 -3.123) 3.153 1.672 ( -0.524 0.000 -2.753) 2.802 1.699 ( -0.378 0.000 0.871) 0.949 1.712 ( 4.976 0.000 0.692) 5.024 1.761 ( 5.590 0.000 -3.556) 6.625 1.810 ( -3.064 0.000 -0.705) 3.144 1.863 ( -1.745 0.000 -1.119) 2.073 1.877 ( 1.192 0.000 2.292) 2.583 1.911 ( 4.058 0.000 -0.375) 4.075 1.969 ( -2.853 0.000 1.781) 3.364 1.984 ( 4.435 0.000 -3.047) 5.381 1.994 ( -3.299 0.000 5.069) 6.047 2.063 ( 3.637 0.000 1.513) 3.939 2.104 ( 1.492 0.000 -6.489) 6.659 2.108 ( 2.082 0.000 0.137) 2.086 2.176 ( -2.485 0.000 1.356) 2.831 2.187 ( 9.687 0.000 -6.267) 11.538 2.264 ( -0.671 0.000 -1.355) 1.511 2.274 ( -1.710 0.000 -1.298) 2.147 2.339 ( 2.853 0.000 2.603) 3.863 2.361 ( -0.265 0.000 -4.035) 4.044 2.412 ( 1.016 0.000 -0.262) 1.049 2.464 ( 2.247 0.000 -2.827) 3.611 2.547 ( 1.572 0.000 -0.466) 1.640 2.591 ( -1.729 0.000 -0.301) 1.755 2.642 ( -3.050 0.000 -1.965) 3.629 2.659 ( 0.437 0.000 3.156) 3.186 2.726 ( -3.973 0.000 -2.414) 4.649 2.739 ( -2.307 0.000 0.066) 2.308 2.740 ( 1.250 0.000 5.106) 5.257 2.866 ( 1.726 0.000 -1.416) 2.233 2.878 ( 0.288 0.000 2.290) 2.308 2.925 ( 0.611 0.000 0.900) 1.087 3.009 ( -2.389 0.000 -0.467) 2.434 3.151 ( 5.551 0.000 4.763) 7.314 3.176 ( -3.123 0.000 -2.313) 3.887 3.340 ( -0.831 0.000 1.210) 1.468 3.367 ( 2.749 0.000 -0.828) 2.871 3.417 ( 2.079 0.000 -1.900) 2.816 3.536 ( 2.144 0.000 1.415) 2.569 3.582 ( 2.429 0.000 -2.508) 3.492 3.703 ( -3.476 0.000 0.536) 3.518 3.778 ( -4.916 0.000 -0.484) 4.940 3.928 ( -0.514 0.000 2.354) 2.409 4.097 ( 1.175 0.000 -2.490) 2.754 4.213 ( -2.626 0.000 -0.571) 2.687 4.413 ( 1.469 0.000 -1.902) 2.403 5.126 ( 1.093 0.000 5.631) 5.736 5.304 ( -2.633 0.000 -3.457) 4.345 5.358 ( -8.114 0.000 -2.227) 8.414 5.424 ( 1.721 0.000 -1.436) 2.241 5.548 ( 1.470 0.000 3.680) 3.963 5.730 ( 0.569 0.000 -0.872) 1.041 5.945 ( 2.715 0.000 3.521) 4.447 6.006 ( 3.908 0.000 -6.833) 7.872 6.008 ( -3.211 0.000 1.564) 3.572 6.190 ( 2.448 0.000 1.285) 2.764 6.239 ( 1.167 0.000 3.771) 3.947 6.380 ( -5.255 0.000 -0.005) 5.255 6.474 ( 4.947 0.000 10.198) 11.334 6.673 ( -4.211 0.000 -5.016) 6.549 6.685 ( 1.697 0.000 4.561) 4.866 7.082 ( 14.428 0.000 -9.844) 17.466 7.367 ( -5.859 0.000 -3.698) 6.929 7.531 ( -4.401 0.000 0.022) 4.401 7.594 ( -3.576 0.000 0.335) 3.591 7.803 ( 2.429 0.000 -3.134) 3.965 14.232 ( -0.100 0.000 0.906) 0.912 14.323 ( 0.178 0.000 -1.555) 1.565 14.431 ( 1.489 0.000 -1.400) 2.044 14.455 ( 2.082 0.000 -1.309) 2.459 14.547 ( 1.213 0.000 2.572) 2.844 14.594 ( 2.512 0.000 2.330) 3.426 14.617 ( 1.465 0.000 7.390) 7.534 14.826 ( -2.336 0.000 -9.597) 9.877 15.181 ( 3.424 0.000 10.182) 10.742 15.291 ( -1.659 0.000 -3.964) 4.297 15.489 ( -5.074 0.000 2.360) 5.596 15.899 ( -0.149 0.000 -6.410) 6.412 16.292 ( 0.327 0.000 0.130) 0.352 16.304 ( 0.249 0.000 -0.059) 0.256 16.360 ( -0.880 0.000 0.104) 0.886 16.398 ( -0.295 0.000 -0.207) 0.361 ======================= Grid point 40 (18/52) ======================= q-point: ( 0.00 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( -4.669 7.247 10.818) 13.833 0.382 ( 2.349 7.887 11.561) 14.191 0.572 ( 2.588 15.329 8.220) 17.585 0.749 ( -4.886 11.369 0.855) 12.404 0.867 ( 2.300 3.243 3.275) 5.151 0.914 ( -2.298 6.476 -5.164) 8.596 0.952 ( 1.627 4.396 3.591) 5.905 1.003 ( 4.159 0.339 -5.875) 7.206 1.018 ( 1.297 2.947 -3.307) 4.616 1.071 ( 2.915 0.729 -1.778) 3.491 1.103 ( -0.512 2.644 0.129) 2.697 1.147 ( -0.120 -0.016 2.635) 2.638 1.180 ( 1.975 1.115 1.673) 2.818 1.236 ( -1.736 0.425 0.855) 1.981 1.280 ( -2.176 1.668 0.666) 2.822 1.335 ( -0.195 -1.986 -2.638) 3.308 1.364 ( -1.494 0.254 0.516) 1.601 1.393 ( 2.259 -1.464 2.616) 3.754 1.413 ( -3.010 0.535 2.153) 3.740 1.451 ( 0.615 0.663 1.138) 1.453 1.469 ( -1.371 2.551 3.296) 4.388 1.490 ( 2.015 1.749 0.926) 2.824 1.514 ( -0.973 -0.570 0.397) 1.196 1.574 ( -0.115 -1.265 -0.330) 1.313 1.585 ( 1.034 0.313 -0.499) 1.190 1.616 ( -0.120 -2.377 -1.355) 2.738 1.652 ( 0.911 -0.553 -2.694) 2.898 1.665 ( -2.167 0.600 -1.007) 2.464 1.735 ( 0.199 0.489 -0.956) 1.092 1.769 ( 0.885 -0.441 -1.649) 1.922 1.807 ( 3.508 -3.250 -1.073) 4.901 1.855 ( -2.464 1.194 0.229) 2.748 1.880 ( 2.116 -2.570 -0.370) 3.349 1.899 ( -1.293 0.325 -1.635) 2.110 1.942 ( -0.201 0.049 -1.411) 1.426 1.983 ( -0.342 -0.743 1.521) 1.727 2.011 ( -1.389 -1.369 -0.208) 1.961 2.052 ( 0.232 -0.400 -3.467) 3.498 2.098 ( -2.270 -1.009 -5.750) 6.263 2.122 ( 1.374 -0.846 4.929) 5.186 2.153 ( 0.577 -0.544 -4.732) 4.798 2.240 ( -1.449 0.698 -3.730) 4.062 2.250 ( -0.597 0.048 0.994) 1.161 2.272 ( -2.248 -2.278 -2.244) 3.908 2.312 ( 0.397 0.317 0.804) 0.952 2.380 ( 4.821 1.224 -1.102) 5.094 2.436 ( -0.312 -3.793 -0.257) 3.814 2.466 ( -0.518 2.202 -0.731) 2.377 2.515 ( 0.095 -3.732 -0.820) 3.823 2.582 ( 1.743 -1.790 -1.424) 2.876 2.624 ( 1.423 -0.988 0.045) 1.733 2.650 ( -0.283 0.179 1.937) 1.965 2.669 ( -1.948 -0.429 0.162) 2.001 2.723 ( 2.717 -1.426 2.585) 4.013 2.770 ( 0.220 -0.208 1.571) 1.600 2.871 ( 0.125 0.151 0.330) 0.384 2.907 ( -0.997 0.996 3.984) 4.226 2.953 ( -0.012 1.034 1.708) 1.997 2.989 ( 0.487 0.228 1.325) 1.430 3.100 ( -3.324 -2.551 0.837) 4.272 3.201 ( 3.153 -1.947 2.506) 4.474 3.306 ( -0.986 -1.490 1.118) 2.108 3.405 ( 0.020 1.018 -3.721) 3.858 3.461 ( 0.731 0.040 -2.339) 2.451 3.566 ( -1.588 0.697 1.279) 2.155 3.653 ( -5.067 0.846 0.145) 5.139 3.676 ( 7.476 0.820 -1.221) 7.619 3.741 ( -1.072 4.526 -2.061) 5.088 3.893 ( -1.265 -3.200 1.622) 3.804 3.977 ( 0.209 -9.065 0.567) 9.086 4.206 ( 2.166 -2.998 -0.299) 3.710 4.297 ( -0.813 -8.742 -2.031) 9.012 5.136 ( -0.810 0.360 1.705) 1.921 5.223 ( -0.952 -1.358 0.416) 1.710 5.323 ( -0.491 0.340 1.261) 1.395 5.411 ( -0.206 -3.141 0.141) 3.151 5.505 ( -0.187 -2.807 4.003) 4.892 5.605 ( -1.355 -0.979 2.891) 3.339 5.834 ( 0.921 -6.266 1.044) 6.419 5.853 ( -4.441 -8.032 2.412) 9.490 6.055 ( 0.638 2.144 -2.153) 3.105 6.117 ( -3.627 -11.077 -4.018) 12.328 6.176 ( 2.023 -5.803 3.314) 6.982 6.334 ( -9.803 10.139 -9.057) 16.761 6.464 ( -6.159 13.842 1.950) 15.275 6.689 ( -0.740 12.090 0.551) 12.125 6.961 ( -1.561 13.189 -3.395) 13.708 7.228 ( 6.116 -2.256 -9.942) 11.888 7.258 ( 3.220 -10.098 6.744) 12.562 7.487 ( 0.949 -4.770 -0.286) 4.872 7.695 ( 8.207 0.593 4.741) 9.497 7.791 ( 0.763 -2.690 -1.510) 3.178 14.251 ( 0.045 0.783 1.973) 2.123 14.370 ( -0.115 0.406 0.130) 0.442 14.444 ( -0.654 1.120 -3.072) 3.335 14.474 ( 1.866 0.211 0.759) 2.026 14.520 ( -1.249 1.373 -1.787) 2.577 14.592 ( -0.915 1.671 2.821) 3.404 14.754 ( 2.710 -1.436 -3.053) 4.328 14.949 ( 4.496 1.752 -4.664) 6.711 15.142 ( -3.868 -6.146 -0.837) 7.310 15.319 ( -7.193 -3.502 -4.387) 9.124 15.385 ( 3.830 2.875 7.876) 9.218 15.703 ( 0.418 -1.867 2.420) 3.085 16.275 ( 0.127 -1.116 0.861) 1.416 16.329 ( 0.314 0.535 -0.794) 1.007 16.360 ( 0.233 0.653 0.706) 0.990 16.389 ( -0.120 -0.581 -0.377) 0.703 ======================= Grid point 41 (19/52) ======================= q-point: ( 0.20 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 4.181 5.293 8.811) 11.096 0.496 ( 1.982 8.482 8.665) 12.287 0.602 ( -3.754 9.751 1.572) 10.566 0.818 ( -3.942 4.175 -2.953) 6.457 0.839 ( 8.235 5.223 6.138) 11.523 0.903 ( 1.643 1.721 -5.889) 6.351 0.963 ( -1.406 -0.631 1.904) 2.449 0.984 ( -1.863 2.309 -0.646) 3.037 1.055 ( 3.355 4.386 -0.744) 5.572 1.069 ( -2.834 0.295 2.354) 3.696 1.096 ( 1.546 2.837 -1.523) 3.572 1.123 ( -2.893 -1.284 1.715) 3.600 1.199 ( -2.012 1.773 -1.539) 3.092 1.241 ( -1.482 0.762 2.419) 2.937 1.256 ( 0.700 0.810 1.431) 1.787 1.267 ( -1.416 1.297 -2.802) 3.397 1.347 ( -6.750 -0.955 3.136) 7.504 1.394 ( 3.317 0.669 1.439) 3.677 1.421 ( 0.431 -1.356 -1.027) 1.755 1.441 ( -0.813 0.481 4.244) 4.348 1.499 ( 0.232 -0.765 -1.874) 2.037 1.518 ( 0.502 0.934 1.646) 1.958 1.538 ( 0.253 -0.024 -0.197) 0.321 1.560 ( 0.510 1.728 -2.024) 2.709 1.611 ( 3.493 1.810 -1.278) 4.136 1.618 ( 1.511 0.879 1.366) 2.219 1.638 ( -0.314 -0.276 -0.110) 0.432 1.689 ( 3.349 -0.377 0.969) 3.506 1.734 ( -0.068 2.303 -3.884) 4.516 1.774 ( -1.199 0.179 0.341) 1.259 1.781 ( -3.548 0.994 -3.802) 5.294 1.813 ( -2.398 -1.140 2.163) 3.424 1.871 ( -5.502 2.310 -1.731) 6.214 1.885 ( -0.303 -1.695 1.522) 2.298 1.925 ( 1.231 -0.341 0.072) 1.279 1.942 ( 1.844 -0.056 -4.115) 4.510 2.022 ( 0.106 -3.036 1.958) 3.614 2.052 ( 4.111 1.919 -7.529) 8.790 2.061 ( -1.856 -2.639 1.150) 3.425 2.119 ( -1.295 -3.568 -1.611) 4.124 2.135 ( -6.011 -0.234 -4.117) 7.289 2.160 ( -0.162 -0.525 -0.188) 0.580 2.217 ( -0.192 -0.377 0.522) 0.672 2.252 ( -2.726 0.074 2.891) 3.974 2.306 ( 0.831 1.158 -0.040) 1.426 2.423 ( -1.130 -3.511 -2.176) 4.282 2.424 ( 1.394 -1.491 -2.054) 2.896 2.490 ( 0.864 -0.406 0.839) 1.270 2.505 ( 0.681 -0.469 -1.318) 1.555 2.580 ( -0.632 0.195 -1.031) 1.225 2.640 ( 1.126 -3.014 0.596) 3.273 2.646 ( 0.043 -1.445 1.568) 2.133 2.704 ( 2.117 -0.391 1.722) 2.756 2.763 ( -1.143 0.571 -0.858) 1.539 2.802 ( 3.388 -1.940 0.454) 3.930 2.864 ( 0.168 -0.003 -2.883) 2.888 2.889 ( -2.557 -0.720 2.016) 3.335 2.969 ( -0.239 0.436 2.223) 2.278 3.025 ( -0.815 -0.821 3.904) 4.072 3.044 ( -2.284 -2.105 1.408) 3.410 3.250 ( 0.148 -1.702 1.365) 2.187 3.298 ( -0.493 -1.514 0.950) 1.854 3.375 ( 0.548 0.651 -4.194) 4.280 3.409 ( -2.718 1.682 -1.210) 3.418 3.505 ( -4.401 0.508 0.414) 4.450 3.604 ( -1.572 -1.085 0.175) 1.918 3.759 ( 3.400 4.156 -0.440) 5.387 3.799 ( 5.901 2.065 -1.074) 6.343 3.881 ( -1.078 -2.531 1.502) 3.134 3.984 ( -0.094 -9.665 0.568) 9.682 4.250 ( 1.896 -5.922 -1.419) 6.378 4.292 ( 2.693 -4.555 -1.275) 5.443 5.096 ( -3.063 1.005 2.562) 4.118 5.314 ( 7.513 -1.870 -0.823) 7.785 5.321 ( 0.563 -0.431 -0.020) 0.709 5.421 ( 1.040 -4.592 0.085) 4.709 5.545 ( 1.822 1.949 4.070) 4.867 5.621 ( 0.809 -3.918 2.110) 4.523 5.797 ( -1.695 -0.357 -1.350) 2.196 5.874 ( 1.965 -5.560 4.482) 7.406 5.995 ( -4.700 -1.403 -1.245) 5.060 6.110 ( 0.943 -7.753 5.469) 9.534 6.132 ( -6.484 8.236 -4.757) 11.511 6.291 ( 6.444 -3.997 2.290) 7.921 6.403 ( -1.688 12.109 2.727) 12.527 6.702 ( -0.174 10.113 0.391) 10.122 6.875 ( -3.468 9.239 -5.791) 11.442 7.161 ( -5.299 -4.409 -3.079) 7.550 7.378 ( 4.587 -6.080 -0.070) 7.617 7.524 ( 4.968 -2.431 -2.835) 6.215 7.779 ( -0.567 -2.943 -2.417) 3.850 7.799 ( 1.122 1.020 0.269) 1.539 14.263 ( -0.185 0.499 1.556) 1.644 14.364 ( -1.414 -0.738 1.712) 2.340 14.398 ( -0.995 3.939 -2.510) 4.776 14.492 ( -2.185 2.481 -1.395) 3.588 14.510 ( 2.215 1.109 0.809) 2.606 14.633 ( 4.895 0.604 3.380) 5.979 14.780 ( -1.078 -0.677 0.366) 1.324 14.831 ( -7.571 1.850 -6.042) 9.861 15.057 ( -5.374 -8.496 0.109) 10.054 15.284 ( 3.170 -9.098 -1.302) 9.722 15.488 ( 1.448 4.802 7.173) 8.753 15.758 ( 4.552 0.963 -4.309) 6.342 16.281 ( -0.146 -0.806 0.771) 1.125 16.330 ( 0.482 0.111 -1.051) 1.161 16.361 ( -0.310 -0.053 0.377) 0.492 16.393 ( 0.506 0.446 0.029) 0.675 ======================= Grid point 42 (20/52) ======================= q-point: ( 0.40 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( -3.513 9.995 0.586) 10.610 0.586 ( 0.642 0.265 3.047) 3.125 0.615 ( 0.778 9.900 6.267) 11.743 0.728 ( -0.103 3.708 0.546) 3.750 0.819 ( -2.797 0.685 -5.517) 6.224 0.876 ( 1.401 1.500 -7.282) 7.566 0.937 ( -2.029 -2.013 -1.422) 3.193 1.015 ( -2.778 5.121 -0.234) 5.831 1.041 ( -2.149 -2.038 -0.548) 3.012 1.100 ( 0.788 3.250 -0.905) 3.464 1.123 ( 1.345 2.764 -1.015) 3.237 1.163 ( 1.390 0.955 2.956) 3.403 1.180 ( 4.924 2.572 2.302) 6.013 1.200 ( -4.785 0.493 1.400) 5.010 1.231 ( -1.340 -0.211 3.509) 3.762 1.272 ( 0.897 2.475 0.016) 2.633 1.317 ( 0.569 -3.141 3.783) 4.950 1.405 ( -7.041 -0.153 -2.471) 7.464 1.427 ( -0.459 -2.049 0.645) 2.196 1.447 ( -0.750 0.958 1.293) 1.776 1.486 ( 3.083 1.488 2.337) 4.145 1.514 ( 0.007 0.856 1.799) 1.992 1.547 ( 1.611 2.477 1.330) 3.240 1.565 ( -0.925 1.270 -0.739) 1.736 1.597 ( -0.265 -0.136 -0.100) 0.314 1.632 ( 0.077 1.588 -2.332) 2.822 1.673 ( 0.525 0.292 1.410) 1.533 1.688 ( -0.074 3.320 -1.146) 3.513 1.725 ( -1.671 2.164 -1.575) 3.155 1.745 ( 0.306 0.261 -0.524) 0.661 1.791 ( 3.427 1.288 -1.887) 4.119 1.805 ( 0.365 -0.940 -3.021) 3.185 1.829 ( 2.087 1.774 2.312) 3.584 1.874 ( 0.331 -2.266 -0.020) 2.290 1.904 ( -1.493 -0.327 -2.792) 3.183 1.940 ( -4.016 -0.171 -1.014) 4.146 2.003 ( -0.862 -1.559 2.576) 3.132 2.040 ( 1.514 -1.723 -5.198) 5.681 2.058 ( 3.702 0.637 -7.482) 8.372 2.084 ( -2.262 -3.932 2.802) 5.332 2.110 ( 1.786 2.196 0.220) 2.839 2.157 ( -0.984 -4.033 2.453) 4.822 2.200 ( -1.131 -0.408 3.145) 3.367 2.266 ( -0.031 -1.080 0.936) 1.430 2.331 ( 3.236 0.639 -1.263) 3.532 2.380 ( -1.838 -2.384 -2.474) 3.897 2.425 ( 0.447 -1.743 -4.054) 4.435 2.469 ( -1.567 -2.090 1.861) 3.207 2.537 ( 1.058 1.379 0.884) 1.950 2.551 ( -1.000 0.968 -0.808) 1.610 2.650 ( -0.820 -1.125 -0.041) 1.393 2.675 ( 1.989 -2.946 0.041) 3.555 2.725 ( -0.507 -0.060 0.074) 0.516 2.742 ( -0.506 0.262 1.279) 1.400 2.825 ( 0.533 -2.176 -1.895) 2.935 2.844 ( -0.648 -2.584 -4.092) 4.883 2.874 ( 0.172 0.822 1.218) 1.480 2.940 ( -3.500 0.147 1.970) 4.019 3.005 ( -0.805 -2.862 0.803) 3.080 3.068 ( 0.135 -0.061 3.142) 3.145 3.236 ( -1.389 -2.373 0.594) 2.813 3.288 ( -0.674 -1.242 -0.559) 1.520 3.384 ( 0.620 1.614 -1.103) 2.051 3.390 ( 1.759 1.745 -1.353) 2.824 3.462 ( -0.820 -0.112 1.408) 1.633 3.579 ( -1.274 -2.439 -0.811) 2.869 3.803 ( 1.294 3.505 0.455) 3.764 3.855 ( 1.299 1.962 -0.724) 2.462 3.886 ( 0.343 -0.671 2.206) 2.331 3.980 ( -0.454 -9.650 0.260) 9.664 4.270 ( 2.472 -7.803 -2.039) 8.435 4.325 ( 0.800 -1.930 -1.824) 2.773 5.076 ( -1.966 1.364 4.059) 4.712 5.327 ( 0.825 -4.789 -0.384) 4.874 5.413 ( 2.514 -3.439 -2.063) 4.733 5.438 ( 2.841 -0.124 -2.666) 3.898 5.573 ( -1.632 3.245 1.865) 4.083 5.679 ( 3.411 -5.687 3.083) 7.313 5.755 ( -0.630 0.221 -4.628) 4.676 5.933 ( -1.436 -7.203 -1.275) 7.454 5.938 ( 0.063 -1.769 4.384) 4.727 6.067 ( 0.362 0.484 4.092) 4.137 6.159 ( -1.910 0.027 11.150) 11.312 6.363 ( -0.789 8.066 7.899) 11.317 6.489 ( 8.018 -1.005 -0.542) 8.099 6.644 ( -4.734 10.684 -0.057) 11.686 6.835 ( 3.953 5.162 -7.784) 10.142 7.035 ( -6.381 0.402 -3.143) 7.125 7.418 ( 1.747 -7.898 -2.315) 8.413 7.596 ( 4.430 -0.237 -2.933) 5.318 7.746 ( -0.347 -3.412 -4.258) 5.467 7.768 ( -3.518 2.571 -0.908) 4.451 14.260 ( -0.850 0.776 0.449) 1.236 14.353 ( -1.118 -0.793 2.508) 2.858 14.385 ( 0.592 2.734 -1.679) 3.262 14.460 ( 0.009 3.456 -1.550) 3.788 14.556 ( 1.811 2.150 1.107) 3.021 14.665 ( -4.697 0.137 -4.699) 6.646 14.691 ( -3.694 0.347 -4.337) 5.707 14.800 ( 5.075 -0.745 4.967) 7.140 15.003 ( -1.498 -6.814 0.781) 7.021 15.342 ( 2.081 -7.952 3.358) 8.879 15.512 ( -2.339 2.818 2.475) 4.420 15.800 ( 3.622 1.464 -2.932) 4.884 16.281 ( -0.305 -0.464 0.448) 0.714 16.326 ( 0.069 0.086 -1.354) 1.358 16.365 ( 0.309 -0.386 0.410) 0.643 16.398 ( -0.005 0.328 0.027) 0.329 ======================= Grid point 43 (21/52) ======================= q-point: (-0.40 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( -6.236 8.352 0.011) 10.423 0.483 ( -7.528 7.982 -2.178) 11.186 0.661 ( 2.456 8.685 5.542) 10.591 0.792 ( 1.779 1.903 -0.713) 2.701 0.856 ( -4.874 1.108 1.867) 5.336 0.861 ( 4.109 2.536 0.484) 4.853 0.915 ( 3.753 1.722 -1.064) 4.265 0.935 ( -1.561 3.697 -5.331) 6.673 0.978 ( -2.581 1.702 -1.829) 3.592 1.090 ( -2.445 2.801 -3.163) 4.881 1.097 ( -0.637 4.026 -2.063) 4.569 1.139 ( 1.167 4.042 -0.328) 4.220 1.199 ( -3.745 3.560 -0.136) 5.169 1.216 ( -0.755 1.913 1.743) 2.696 1.222 ( 0.646 1.889 3.707) 4.211 1.287 ( 1.159 0.357 2.250) 2.556 1.312 ( -0.087 -3.221 -0.375) 3.244 1.359 ( -1.059 -1.188 3.802) 4.122 1.426 ( 0.062 -1.126 -0.500) 1.234 1.466 ( -0.375 0.421 0.448) 0.720 1.515 ( -0.212 -0.426 0.496) 0.687 1.526 ( -1.292 -0.395 -1.086) 1.734 1.568 ( 1.787 -0.302 -1.296) 2.228 1.590 ( 1.810 -0.451 2.522) 3.137 1.612 ( -3.040 1.280 -0.815) 3.397 1.628 ( 0.851 0.092 1.277) 1.537 1.669 ( 2.785 2.291 0.360) 3.624 1.679 ( -1.471 -0.087 1.175) 1.884 1.714 ( 0.758 2.812 -1.167) 3.137 1.736 ( 2.228 -0.765 -1.741) 2.929 1.788 ( -0.432 -1.311 -2.641) 2.980 1.806 ( -0.412 -0.384 -0.889) 1.053 1.853 ( 1.314 -0.981 -0.886) 1.864 1.897 ( -0.054 -2.055 0.304) 2.078 1.922 ( 2.592 0.240 1.538) 3.024 1.938 ( 5.683 0.160 -0.636) 5.721 2.004 ( 0.500 -0.972 1.820) 2.122 2.022 ( -1.057 -1.660 -2.373) 3.082 2.075 ( 0.856 -0.914 1.949) 2.317 2.095 ( -1.205 0.812 -0.636) 1.586 2.133 ( 5.684 1.995 -6.767) 9.060 2.172 ( -0.296 -4.516 3.972) 6.021 2.217 ( 2.013 -1.390 1.905) 3.101 2.279 ( 1.144 -0.384 -0.998) 1.566 2.331 ( -1.721 0.844 -1.674) 2.545 2.368 ( 1.134 -1.214 -2.268) 2.811 2.399 ( 0.312 -2.597 -3.854) 4.658 2.456 ( -0.412 -0.244 -0.601) 0.768 2.523 ( 0.078 -1.371 -0.576) 1.489 2.586 ( 1.930 1.176 1.871) 2.934 2.625 ( -1.634 -0.930 -0.649) 1.989 2.689 ( -0.312 -1.641 -0.926) 1.910 2.719 ( 0.027 0.599 1.110) 1.262 2.747 ( -0.354 -1.268 0.945) 1.620 2.778 ( -3.375 -2.472 -1.737) 4.530 2.847 ( 2.418 -0.329 -2.504) 3.496 2.876 ( -0.586 1.270 0.923) 1.676 2.926 ( 0.252 1.039 1.498) 1.840 2.989 ( -2.030 -4.093 2.787) 5.352 3.081 ( 0.094 0.131 1.022) 1.035 3.219 ( -1.253 -1.228 -0.388) 1.797 3.288 ( 1.374 -1.528 -0.142) 2.060 3.373 ( -0.242 1.345 -0.538) 1.468 3.421 ( 1.479 1.076 -1.112) 2.140 3.485 ( 1.737 -0.513 2.054) 2.738 3.557 ( 0.265 -2.330 -1.674) 2.882 3.804 ( -1.618 3.995 0.284) 4.320 3.853 ( -0.944 1.420 -0.018) 1.706 3.901 ( -0.577 -0.747 2.103) 2.305 3.976 ( -0.197 -8.834 0.095) 8.837 4.285 ( -2.752 -2.754 -2.601) 4.682 4.302 ( 1.674 -7.520 -1.563) 7.861 5.082 ( -0.816 0.752 4.692) 4.822 5.333 ( 0.358 -7.648 -1.882) 7.884 5.421 ( 0.564 0.805 -0.446) 1.079 5.438 ( -0.735 1.275 -3.505) 3.801 5.518 ( -5.226 0.414 0.239) 5.247 5.713 ( -3.453 -3.772 3.904) 6.433 5.745 ( 3.214 -4.113 -4.290) 6.757 5.914 ( -1.127 -9.291 1.716) 9.515 5.963 ( 1.682 -3.560 0.990) 4.060 6.129 ( 0.779 -2.481 9.513) 9.862 6.214 ( 0.765 3.710 5.746) 6.882 6.414 ( 0.072 9.839 10.133) 14.124 6.505 ( -3.310 1.794 2.852) 4.723 6.685 ( 4.100 8.414 2.316) 9.642 6.881 ( 8.512 1.618 -9.146) 12.598 6.934 ( -1.769 6.149 -3.140) 7.127 7.419 ( 0.536 -8.394 -3.774) 9.219 7.584 ( -2.883 -0.482 -6.888) 7.482 7.687 ( -4.529 2.417 -1.222) 5.277 7.741 ( 2.596 -4.081 -2.899) 5.639 14.248 ( -0.830 1.117 0.468) 1.468 14.357 ( -0.164 -0.557 1.646) 1.746 14.405 ( 3.030 2.936 -0.858) 4.306 14.458 ( 0.635 1.481 -2.578) 3.040 14.562 ( -0.863 2.971 0.830) 3.203 14.574 ( -3.609 0.908 -1.171) 3.901 14.635 ( 0.882 -0.151 -2.751) 2.893 14.880 ( 2.826 -3.767 -6.422) 7.964 15.051 ( 3.790 0.389 10.141) 10.833 15.351 ( -2.742 -2.107 -2.201) 4.099 15.485 ( -2.769 -2.569 6.169) 7.233 15.833 ( 1.441 -1.943 -2.477) 3.462 16.276 ( -0.496 -0.666 0.339) 0.897 16.321 ( 0.445 0.605 -1.305) 1.506 16.368 ( -0.592 -0.231 0.573) 0.856 16.394 ( -0.116 -0.581 -0.319) 0.673 ======================= Grid point 44 (22/52) ======================= q-point: (-0.20 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.293 ( -1.991 11.063 5.164) 12.370 0.379 ( -5.007 11.041 5.325) 13.241 0.652 ( -15.080 9.613 6.055) 18.880 0.768 ( 4.603 8.621 4.705) 10.846 0.824 ( -1.364 5.912 -0.185) 6.070 0.872 ( 3.157 5.181 2.572) 6.590 0.950 ( 1.621 3.104 -3.667) 5.071 0.972 ( 5.551 2.578 -3.602) 7.102 1.029 ( -2.061 5.211 -5.444) 7.813 1.044 ( 4.823 2.934 0.675) 5.686 1.067 ( 0.474 1.838 -3.610) 4.079 1.132 ( -0.005 1.011 -0.951) 1.388 1.192 ( -2.572 0.569 2.844) 3.877 1.211 ( 3.292 0.160 1.318) 3.549 1.298 ( 1.435 -0.668 0.694) 1.728 1.317 ( 1.829 -0.365 -0.530) 1.939 1.323 ( 0.990 1.399 4.082) 4.427 1.358 ( 0.935 1.047 2.380) 2.763 1.418 ( -0.787 1.088 2.195) 2.573 1.458 ( -2.617 1.836 0.585) 3.250 1.484 ( -1.040 0.147 1.048) 1.484 1.500 ( -2.033 -0.823 -0.088) 2.195 1.555 ( -1.340 0.078 -0.974) 1.658 1.575 ( -0.827 -0.948 -0.902) 1.548 1.593 ( -2.364 -1.711 0.741) 3.011 1.631 ( 0.660 -0.796 -1.912) 2.174 1.658 ( -0.850 -1.538 -2.443) 3.009 1.705 ( -0.156 0.255 0.158) 0.338 1.732 ( 2.835 -2.179 -3.695) 5.141 1.752 ( 0.823 -0.352 -0.344) 0.959 1.771 ( 0.956 0.600 -1.655) 2.003 1.828 ( 3.264 -2.220 1.172) 4.118 1.887 ( -1.891 -2.136 3.424) 4.457 1.913 ( 0.419 -0.486 -2.146) 2.239 1.959 ( 2.056 -0.618 -1.312) 2.516 1.991 ( -0.707 0.094 -0.335) 0.788 2.001 ( 0.923 0.723 0.550) 1.295 2.036 ( 3.321 -2.297 -3.606) 5.414 2.058 ( -0.253 -0.845 5.611) 5.680 2.136 ( 1.833 -0.200 -2.052) 2.758 2.176 ( 0.859 0.618 -1.316) 1.688 2.201 ( 6.646 0.105 -3.371) 7.453 2.254 ( -0.338 -0.400 -3.167) 3.210 2.284 ( 0.529 -1.252 0.408) 1.419 2.333 ( -0.260 0.630 -0.033) 0.682 2.341 ( 0.717 -1.814 -2.008) 2.799 2.410 ( 3.589 0.319 0.774) 3.685 2.454 ( 0.503 -1.388 -1.733) 2.277 2.539 ( 1.305 -3.901 -0.946) 4.221 2.577 ( -2.150 0.001 -3.141) 3.807 2.601 ( -1.173 -0.695 1.049) 1.720 2.670 ( -1.409 -0.050 0.593) 1.529 2.710 ( -2.180 -1.888 -0.072) 2.885 2.729 ( -1.114 -0.529 -2.269) 2.582 2.746 ( -0.495 0.635 3.896) 3.978 2.861 ( 0.302 0.113 0.345) 0.472 2.886 ( 0.242 0.888 2.873) 3.017 2.939 ( 0.279 1.236 1.032) 1.635 2.990 ( -0.697 -1.178 2.521) 2.869 3.106 ( 2.023 -2.815 1.840) 3.925 3.178 ( -2.618 0.576 -0.248) 2.693 3.312 ( -0.004 -1.609 0.713) 1.760 3.398 ( 4.109 0.910 -1.596) 4.501 3.423 ( 1.022 0.605 -1.762) 2.125 3.537 ( 2.552 -0.009 1.621) 3.023 3.583 ( 3.987 -0.957 -1.503) 4.368 3.750 ( -4.628 3.613 -0.406) 5.885 3.812 ( -4.113 3.118 -0.377) 5.175 3.899 ( -0.967 -2.781 2.039) 3.582 3.974 ( -0.118 -8.563 0.222) 8.567 4.214 ( -2.177 -2.444 -2.362) 4.037 4.315 ( 0.367 -9.296 -1.120) 9.370 5.105 ( 0.387 -1.219 3.658) 3.876 5.306 ( -2.839 -2.377 -1.364) 3.946 5.361 ( -5.269 -0.128 -2.248) 5.730 5.420 ( -0.785 -0.074 -1.299) 1.519 5.470 ( 0.334 -1.566 3.993) 4.302 5.649 ( -5.486 -4.024 3.533) 7.666 5.790 ( 3.833 -6.239 -1.411) 7.456 5.898 ( -3.740 -10.494 5.605) 12.471 6.016 ( 5.369 -3.805 -4.118) 7.763 6.182 ( -1.063 -4.990 1.249) 5.252 6.203 ( -3.706 -4.688 0.347) 5.986 6.472 ( -1.794 9.041 3.494) 9.857 6.509 ( -0.569 7.027 3.676) 7.951 6.720 ( 0.150 11.256 2.763) 11.591 6.943 ( 3.318 12.640 -0.469) 13.077 7.033 ( 13.598 -3.225 -4.063) 14.554 7.336 ( -6.482 -3.077 -9.642) 12.019 7.481 ( -2.322 -4.867 0.603) 5.426 7.617 ( -1.983 1.722 0.094) 2.628 7.774 ( 2.357 -3.040 -1.608) 4.169 14.242 ( -0.373 1.062 1.277) 1.702 14.366 ( 0.208 0.108 0.815) 0.848 14.449 ( 1.072 0.833 -1.216) 1.823 14.452 ( 1.962 1.621 -3.907) 4.663 14.552 ( 1.497 0.352 2.773) 3.171 14.575 ( -1.066 -1.885 -1.940) 2.908 14.671 ( 6.362 3.411 3.397) 7.978 14.867 ( 3.284 2.769 -8.938) 9.917 15.188 ( 1.361 1.737 8.032) 8.330 15.275 ( -0.458 -1.500 -1.670) 2.291 15.466 ( -4.631 -2.218 3.207) 6.054 15.781 ( -6.258 -7.524 -2.010) 9.990 16.271 ( -0.302 -0.975 0.505) 1.139 16.325 ( 0.723 1.040 -0.753) 1.474 16.357 ( -0.536 -0.115 0.282) 0.617 16.393 ( -0.040 -0.644 -0.014) 0.645 ======================= Grid point 45 (23/52) ======================= q-point: ( 0.00 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( -4.295 7.474 10.690) 13.733 0.542 ( 0.388 8.765 4.856) 10.028 0.845 ( 0.079 2.504 3.867) 4.608 0.857 ( -4.972 6.272 -0.515) 8.020 0.918 ( 1.983 1.559 -1.947) 3.186 1.010 ( -1.931 1.805 0.034) 2.643 1.026 ( 1.932 4.190 -3.462) 5.769 1.073 ( 2.427 3.769 -2.194) 4.991 1.095 ( -3.575 1.835 -2.746) 4.867 1.114 ( -3.243 5.159 0.293) 6.101 1.143 ( -0.036 3.173 -0.198) 3.180 1.177 ( 0.271 2.888 -0.814) 3.012 1.209 ( 3.552 3.032 1.706) 4.972 1.263 ( 2.919 1.093 0.359) 3.138 1.285 ( -2.390 0.738 -0.287) 2.517 1.341 ( 0.489 2.369 -2.836) 3.728 1.362 ( 1.864 0.024 0.063) 1.866 1.381 ( -0.780 -0.050 1.455) 1.652 1.438 ( -2.293 1.414 1.604) 3.135 1.454 ( -0.499 -1.389 -0.551) 1.576 1.487 ( -1.743 0.258 1.326) 2.205 1.513 ( 1.913 1.206 1.750) 2.859 1.552 ( 0.198 -1.814 -0.928) 2.047 1.567 ( -0.851 2.151 6.674) 7.064 1.573 ( 1.801 1.834 0.691) 2.662 1.597 ( 0.978 0.773 0.603) 1.385 1.619 ( 0.800 -1.248 1.071) 1.829 1.677 ( 0.325 -0.868 0.147) 0.938 1.738 ( 0.185 -3.053 1.387) 3.358 1.763 ( 3.508 0.634 -3.772) 5.190 1.772 ( -0.490 1.792 0.652) 1.968 1.813 ( 3.117 -2.276 -0.400) 3.880 1.838 ( -2.127 -3.512 0.948) 4.213 1.881 ( -1.321 -3.238 1.021) 3.643 1.927 ( 0.386 -0.813 0.571) 1.066 1.963 ( -0.442 0.122 -1.995) 2.047 2.012 ( -1.092 0.508 -0.858) 1.478 2.028 ( -2.578 -2.683 -2.538) 4.504 2.059 ( 2.922 -1.215 -1.362) 3.446 2.122 ( -2.559 -2.496 -0.656) 3.634 2.145 ( 0.237 0.248 -2.387) 2.411 2.190 ( -0.075 -2.868 -2.330) 3.696 2.221 ( -0.691 -2.699 -1.277) 3.065 2.257 ( -0.025 -0.046 0.169) 0.177 2.326 ( 2.311 1.231 0.241) 2.629 2.387 ( 0.257 -1.962 -2.062) 2.858 2.411 ( 0.328 1.804 -0.033) 1.833 2.431 ( -1.032 -2.573 -0.045) 2.773 2.505 ( 0.068 1.757 0.285) 1.781 2.576 ( -0.443 1.085 -3.825) 4.000 2.609 ( 2.286 -0.371 1.653) 2.845 2.633 ( -1.258 -2.780 2.387) 3.874 2.666 ( 0.123 0.055 -1.915) 1.920 2.697 ( 0.543 0.095 0.896) 1.051 2.779 ( 1.598 0.329 -0.287) 1.657 2.881 ( -0.754 0.481 1.606) 1.838 2.914 ( -1.409 -0.232 4.314) 4.544 2.977 ( -0.167 0.849 -0.004) 0.865 2.989 ( 1.084 -1.793 0.669) 2.199 3.023 ( -3.257 -3.326 0.927) 4.747 3.199 ( 1.542 0.823 1.793) 2.504 3.284 ( -0.536 -0.900 0.637) 1.226 3.397 ( -1.352 -1.332 -2.503) 3.142 3.450 ( 0.968 -1.236 -2.183) 2.689 3.593 ( -0.543 2.285 2.309) 3.294 3.672 ( 1.808 -0.321 1.227) 2.208 3.682 ( -0.293 1.141 0.756) 1.399 3.813 ( -0.918 -2.962 1.338) 3.377 3.832 ( -1.402 2.594 -1.766) 3.437 3.839 ( -1.385 -4.362 1.087) 4.704 4.083 ( -0.120 -10.848 -1.392) 10.938 4.099 ( 2.374 -8.165 -0.945) 8.555 5.149 ( 2.631 0.926 0.486) 2.831 5.211 ( -0.845 -0.017 -0.699) 1.097 5.291 ( -0.801 -1.953 0.882) 2.287 5.359 ( -2.091 -2.290 -0.948) 3.243 5.515 ( -0.459 -1.353 2.646) 3.007 5.548 ( -3.366 -2.121 3.772) 5.483 5.688 ( 0.845 -5.113 2.102) 5.593 5.777 ( 1.764 -4.016 0.637) 4.433 5.856 ( -2.920 -7.481 2.845) 8.520 6.036 ( 1.679 -6.878 8.066) 10.733 6.188 ( 1.988 7.040 -1.353) 7.439 6.557 ( -7.349 12.754 -8.565) 17.030 6.701 ( -3.921 8.906 -1.570) 9.857 6.933 ( -2.105 8.400 0.175) 8.661 7.078 ( 7.776 -3.924 4.155) 9.650 7.094 ( -6.376 -0.911 -5.566) 8.513 7.208 ( -0.616 -2.009 -3.821) 4.361 7.436 ( 5.545 1.395 -1.939) 6.038 7.674 ( 5.440 -2.151 4.484) 7.371 7.706 ( -0.171 -6.153 0.976) 6.232 14.270 ( -0.472 1.109 2.285) 2.583 14.349 ( -0.790 -1.628 3.074) 3.567 14.459 ( 0.262 0.669 -3.482) 3.556 14.491 ( 2.217 1.177 0.210) 2.519 14.537 ( 0.804 0.589 -0.242) 1.026 14.610 ( 1.205 0.177 3.871) 4.058 14.748 ( 1.895 0.775 -1.255) 2.401 14.924 ( 2.995 -4.542 -2.662) 6.057 15.074 ( -7.280 -0.214 -9.011) 11.586 15.239 ( -10.419 -4.011 -8.522) 14.045 15.467 ( 5.282 4.671 9.961) 12.203 15.672 ( 3.314 -1.737 4.513) 5.862 16.266 ( -0.066 0.269 1.148) 1.181 16.335 ( 0.043 0.078 -0.467) 0.475 16.364 ( -0.926 -1.049 0.016) 1.399 16.374 ( 1.470 -0.293 0.248) 1.519 ======================= Grid point 46 (24/52) ======================= q-point: ( 0.20 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 1.325 6.704 7.038) 9.810 0.606 ( -0.218 3.505 10.067) 10.662 0.774 ( -3.768 5.073 0.672) 6.355 0.833 ( -3.573 -2.688 1.305) 4.657 0.897 ( -0.901 1.790 -4.815) 5.216 0.945 ( -3.857 1.755 -2.534) 4.937 1.007 ( -1.458 5.396 -3.096) 6.389 1.051 ( -0.378 -0.608 1.823) 1.959 1.070 ( -2.902 -0.110 -1.730) 3.380 1.093 ( 0.528 5.287 3.698) 6.473 1.159 ( 2.798 3.541 -0.683) 4.565 1.178 ( 0.733 4.055 -0.658) 4.172 1.214 ( -3.616 0.764 -2.062) 4.232 1.256 ( -0.101 0.274 0.173) 0.339 1.293 ( 0.380 2.023 0.153) 2.064 1.324 ( -0.258 2.105 0.175) 2.128 1.363 ( -2.566 2.379 0.838) 3.598 1.398 ( -1.405 1.181 -0.251) 1.852 1.429 ( -0.284 1.221 2.020) 2.377 1.455 ( -0.689 1.337 3.003) 3.358 1.464 ( 2.583 -1.103 -2.117) 3.517 1.540 ( 1.188 0.603 0.965) 1.645 1.553 ( -0.620 1.148 1.300) 1.842 1.584 ( 0.946 1.171 -1.836) 2.374 1.622 ( 3.651 0.549 -0.820) 3.782 1.643 ( 1.153 1.591 3.184) 3.742 1.672 ( -0.095 1.935 0.708) 2.063 1.692 ( 4.838 0.381 2.179) 5.320 1.749 ( -1.261 -2.474 1.936) 3.385 1.762 ( -0.137 0.894 -1.276) 1.564 1.782 ( -0.674 -1.409 -1.117) 1.920 1.814 ( 0.266 1.445 -0.590) 1.584 1.849 ( -0.441 -2.340 -3.579) 4.298 1.865 ( 1.607 -4.633 3.509) 6.029 1.904 ( -4.239 -1.545 -0.662) 4.560 1.958 ( -0.422 0.805 -2.234) 2.412 1.963 ( -0.375 -2.340 1.776) 2.961 1.987 ( -2.339 -0.446 1.524) 2.828 2.064 ( -1.943 -1.672 -0.874) 2.708 2.097 ( -1.847 -3.142 -1.632) 3.993 2.106 ( 1.531 -0.206 -3.116) 3.478 2.162 ( -2.139 -0.041 -2.642) 3.399 2.210 ( 1.397 1.442 -2.019) 2.847 2.254 ( -1.426 0.350 2.094) 2.557 2.325 ( -2.235 0.702 -0.761) 2.463 2.369 ( -0.310 -0.599 -2.882) 2.960 2.396 ( 1.159 -1.854 -1.844) 2.860 2.431 ( -2.166 -2.926 1.344) 3.881 2.507 ( 2.435 -0.989 -0.538) 2.682 2.570 ( 1.687 -1.352 -1.477) 2.618 2.618 ( -0.892 0.466 1.486) 1.794 2.629 ( -0.539 0.223 0.557) 0.807 2.696 ( 1.483 -0.516 1.355) 2.074 2.738 ( 2.156 -2.473 1.356) 3.550 2.794 ( 0.212 1.021 -2.670) 2.866 2.854 ( -1.855 -0.964 -3.340) 3.940 2.899 ( -1.821 1.304 3.809) 4.419 2.959 ( -2.704 -4.616 0.667) 5.391 2.982 ( -1.839 0.430 2.734) 3.323 3.024 ( 1.312 -0.882 2.397) 2.871 3.228 ( -1.145 -0.823 1.208) 1.857 3.281 ( -0.192 -0.278 0.891) 0.952 3.365 ( 0.941 -1.436 -3.190) 3.622 3.420 ( -1.788 -0.863 -0.926) 2.191 3.531 ( -5.916 2.636 1.133) 6.575 3.588 ( -4.337 -0.533 1.167) 4.523 3.786 ( 1.966 -5.386 1.116) 5.841 3.815 ( -0.077 -1.407 0.054) 1.410 3.853 ( 3.650 1.940 1.017) 4.257 3.860 ( 3.337 -0.034 0.961) 3.473 4.074 ( 0.379 -10.148 -1.932) 10.337 4.165 ( 5.187 -8.198 -0.988) 9.751 5.119 ( -2.392 1.249 0.855) 2.831 5.245 ( -1.289 -3.841 0.538) 4.087 5.341 ( 7.806 0.455 -1.750) 8.012 5.349 ( 0.969 -1.347 0.072) 1.661 5.526 ( -1.105 -4.047 2.643) 4.958 5.542 ( 2.162 -2.664 1.500) 3.745 5.754 ( 3.465 -5.660 4.047) 7.773 5.805 ( 0.563 -8.784 -2.040) 9.035 5.842 ( -0.900 2.659 6.130) 6.742 6.175 ( 6.700 -4.722 8.397) 11.734 6.216 ( -0.024 9.513 5.124) 10.806 6.341 ( -8.421 11.307 -11.635) 18.279 6.633 ( -2.373 10.313 0.455) 10.592 6.882 ( -1.568 1.858 -2.299) 3.346 6.935 ( -8.672 1.135 -5.455) 10.308 7.144 ( -1.580 2.048 1.434) 2.958 7.236 ( 3.843 -7.299 2.099) 8.512 7.512 ( 5.878 2.467 -5.458) 8.392 7.690 ( -1.559 -6.013 -0.115) 6.213 7.781 ( 2.789 -3.145 1.874) 4.603 14.277 ( -0.453 0.869 2.013) 2.239 14.348 ( -1.252 -0.951 2.263) 2.756 14.449 ( 0.628 1.637 -2.117) 2.749 14.532 ( 0.498 1.799 0.314) 1.893 14.557 ( 2.144 2.726 -0.058) 3.469 14.655 ( 2.814 1.508 1.548) 3.549 14.772 ( 0.488 -0.056 2.107) 2.164 14.864 ( -7.806 1.418 -6.374) 10.177 14.911 ( -5.714 -6.083 -2.560) 8.730 15.104 ( 1.069 -8.702 -2.830) 9.213 15.575 ( 1.078 4.221 6.140) 7.529 15.759 ( 4.326 -0.998 -0.877) 4.526 16.273 ( -0.113 0.073 1.150) 1.158 16.332 ( -0.307 -0.278 -0.309) 0.517 16.351 ( 0.073 -0.438 -0.550) 0.707 16.397 ( 0.816 -0.195 0.294) 0.889 ======================= Grid point 47 (25/52) ======================= q-point: ( 0.40 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( -6.585 1.959 4.446) 8.184 0.622 ( 4.716 4.325 2.365) 6.822 0.766 ( -1.092 2.613 6.407) 7.005 0.795 ( -2.149 1.313 3.863) 4.612 0.863 ( -4.206 5.222 0.676) 6.739 0.886 ( 1.770 1.486 -2.465) 3.379 0.962 ( 1.305 4.887 -5.145) 7.215 1.009 ( -1.700 -0.485 -1.022) 2.042 1.078 ( 0.947 0.077 1.444) 1.728 1.129 ( -1.275 -1.153 -0.629) 1.831 1.162 ( -0.691 1.681 -0.991) 2.070 1.184 ( 1.236 0.785 5.529) 5.720 1.212 ( 2.607 2.023 1.295) 3.545 1.247 ( -3.288 4.913 0.885) 5.978 1.268 ( -0.718 1.933 -1.236) 2.404 1.303 ( -0.021 1.660 -2.959) 3.393 1.324 ( -0.689 1.386 1.666) 2.274 1.395 ( -1.931 -0.334 -1.840) 2.688 1.399 ( 0.533 0.157 1.618) 1.710 1.476 ( -0.477 1.239 1.138) 1.749 1.517 ( -2.086 0.124 -0.772) 2.227 1.537 ( 3.428 2.080 2.157) 4.553 1.577 ( 1.071 -0.296 0.230) 1.135 1.581 ( -0.713 1.515 -2.159) 2.732 1.628 ( -2.547 2.610 -1.788) 4.061 1.660 ( 1.305 1.244 0.650) 1.917 1.679 ( -1.074 0.103 3.377) 3.545 1.718 ( -0.665 -0.225 0.615) 0.934 1.743 ( 0.591 -1.163 -3.342) 3.587 1.778 ( 1.087 -0.592 -1.888) 2.258 1.794 ( -1.906 1.846 -1.737) 3.172 1.800 ( 3.378 1.018 -4.371) 5.617 1.821 ( -0.390 -1.595 -0.141) 1.648 1.863 ( 0.122 -1.433 4.733) 4.947 1.902 ( -3.198 0.729 -2.282) 3.995 1.925 ( 0.461 -1.859 -2.584) 3.216 1.954 ( 1.469 -4.941 4.589) 6.901 1.978 ( -1.807 -0.408 2.469) 3.087 2.033 ( -1.720 -0.833 -0.955) 2.136 2.078 ( 1.177 0.228 1.306) 1.773 2.098 ( -0.454 -0.797 -1.561) 1.810 2.147 ( 0.780 -2.431 -0.305) 2.571 2.202 ( 0.327 4.077 -3.326) 5.271 2.252 ( -0.550 0.102 0.603) 0.822 2.275 ( -0.169 -3.441 -1.007) 3.590 2.375 ( 1.173 0.917 -1.340) 2.003 2.390 ( -0.146 -1.059 -4.114) 4.251 2.433 ( 1.792 -1.919 2.610) 3.702 2.552 ( 0.320 -1.679 -2.147) 2.744 2.560 ( 0.063 0.085 0.498) 0.509 2.616 ( -0.930 0.207 1.324) 1.631 2.645 ( 2.293 -1.337 0.015) 2.654 2.711 ( -0.597 -1.498 1.403) 2.138 2.734 ( -2.593 -3.160 -0.730) 4.152 2.779 ( 0.200 0.909 0.144) 0.941 2.806 ( 0.231 -1.520 -4.566) 4.817 2.913 ( -0.894 0.335 1.646) 1.903 2.916 ( -2.225 -1.129 4.016) 4.728 2.970 ( -1.405 0.035 1.284) 1.903 3.060 ( 0.757 -0.769 2.674) 2.884 3.198 ( -1.504 -1.349 0.799) 2.172 3.277 ( -0.502 0.130 -0.497) 0.718 3.376 ( 1.105 -2.646 -1.825) 3.399 3.402 ( -0.083 -1.603 -0.455) 1.668 3.468 ( -1.439 2.248 1.111) 2.891 3.539 ( -2.101 -1.443 0.142) 2.553 3.794 ( -0.766 -6.930 1.163) 7.069 3.820 ( 0.303 -1.247 0.701) 1.463 3.911 ( 1.525 1.155 1.013) 2.165 3.920 ( 1.523 3.640 2.545) 4.695 4.075 ( 1.231 -10.904 -1.771) 11.115 4.224 ( 2.133 -7.455 -2.199) 8.060 5.101 ( -0.879 1.072 1.216) 1.844 5.209 ( -2.061 -5.775 -0.162) 6.134 5.386 ( 2.287 0.803 2.636) 3.581 5.438 ( 3.519 -0.743 -2.375) 4.310 5.542 ( 1.516 -3.829 0.424) 4.139 5.606 ( 3.581 -3.114 1.430) 4.957 5.750 ( -2.830 -5.422 -2.678) 6.677 5.848 ( 0.702 -6.881 6.104) 9.225 5.861 ( -2.461 6.325 3.718) 7.738 6.136 ( -4.552 7.778 -4.491) 10.069 6.266 ( -0.916 1.743 3.832) 4.308 6.364 ( 7.436 1.693 9.575) 12.241 6.636 ( 0.880 10.408 2.907) 10.842 6.751 ( -5.705 -1.341 -7.398) 9.438 6.891 ( 2.840 2.304 2.492) 4.425 7.114 ( -2.056 4.796 -0.699) 5.265 7.273 ( -0.403 -5.279 -0.216) 5.298 7.568 ( 4.832 -1.014 -5.239) 7.199 7.652 ( -1.843 -5.721 -2.777) 6.621 7.785 ( -1.812 -1.847 -2.077) 3.318 14.279 ( -0.760 0.937 1.505) 1.929 14.340 ( -1.186 -0.778 1.790) 2.284 14.452 ( 1.054 3.753 -1.216) 4.083 14.504 ( -1.447 2.067 -1.785) 3.091 14.622 ( 4.388 3.342 0.111) 5.517 14.668 ( -2.094 -0.422 -6.056) 6.422 14.691 ( -5.817 -0.057 -4.015) 7.068 14.786 ( -1.027 -0.851 -0.295) 1.366 14.891 ( 4.064 -3.335 7.644) 9.277 15.169 ( 3.472 -9.025 6.418) 11.606 15.577 ( -3.047 3.831 -0.279) 4.903 15.800 ( 1.781 -1.604 -2.391) 3.385 16.276 ( -0.412 0.020 0.851) 0.946 16.322 ( -0.266 -0.722 -0.235) 0.805 16.359 ( 1.083 0.116 -1.032) 1.500 16.400 ( -0.605 -0.288 -0.210) 0.702 ======================= Grid point 48 (26/52) ======================= q-point: (-0.40 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( -2.969 7.469 3.378) 8.718 0.655 ( -7.206 7.174 3.086) 10.626 0.785 ( 4.382 1.515 4.476) 6.444 0.799 ( -0.619 -0.229 6.349) 6.383 0.883 ( 1.110 2.844 -1.617) 3.455 0.905 ( 3.869 3.726 -0.650) 5.411 0.979 ( 3.669 3.977 -4.599) 7.101 1.013 ( 1.611 3.590 1.098) 4.086 1.074 ( 0.102 3.955 0.574) 3.998 1.092 ( -0.722 1.431 0.178) 1.613 1.183 ( 1.291 0.997 -0.296) 1.658 1.215 ( 0.093 3.060 -0.761) 3.154 1.235 ( -0.461 0.870 1.568) 1.852 1.256 ( -0.639 1.944 -0.487) 2.103 1.274 ( 2.823 0.857 4.742) 5.585 1.288 ( -2.937 3.707 -1.572) 4.985 1.330 ( 0.894 2.330 0.734) 2.601 1.349 ( 0.129 0.795 -1.368) 1.587 1.424 ( 0.220 0.775 2.561) 2.685 1.468 ( 0.713 -0.089 0.244) 0.759 1.499 ( -0.891 -1.041 1.961) 2.392 1.522 ( -2.407 -0.260 -1.641) 2.925 1.564 ( -1.297 -0.428 -1.677) 2.162 1.581 ( -0.216 -0.461 -0.574) 0.767 1.604 ( 0.806 -0.883 -1.335) 1.792 1.664 ( -3.568 1.514 1.100) 4.029 1.667 ( -5.060 -1.786 -0.092) 5.367 1.685 ( 0.208 0.051 0.323) 0.388 1.734 ( -0.362 -1.240 -0.793) 1.516 1.747 ( -0.415 0.449 -2.094) 2.182 1.770 ( 2.120 1.072 -2.935) 3.776 1.799 ( -0.172 0.655 -2.014) 2.125 1.845 ( -3.131 -2.041 -1.729) 4.118 1.871 ( 4.421 2.773 -0.908) 5.297 1.899 ( 3.741 -4.517 0.616) 5.897 1.911 ( -0.674 -1.838 0.412) 2.000 1.989 ( -0.212 -1.494 2.284) 2.737 2.006 ( 1.999 0.445 -1.081) 2.315 2.056 ( 3.242 -3.523 3.447) 5.899 2.068 ( -0.085 -1.745 1.251) 2.149 2.105 ( -1.749 0.386 0.112) 1.795 2.152 ( 3.328 -0.303 -0.106) 3.343 2.231 ( 0.889 -2.598 -1.447) 3.104 2.253 ( 2.745 1.319 -1.862) 3.570 2.286 ( 0.694 -1.218 -0.176) 1.413 2.364 ( 1.059 -0.639 -3.463) 3.677 2.385 ( 0.590 2.193 -1.287) 2.610 2.464 ( -0.120 0.630 0.765) 0.998 2.494 ( -1.945 -1.042 -2.629) 3.432 2.600 ( 1.371 -2.243 1.718) 3.141 2.613 ( -0.326 0.370 0.051) 0.496 2.644 ( -2.244 -1.449 -0.518) 2.721 2.705 ( 0.199 -2.653 0.120) 2.663 2.722 ( 0.787 -0.222 -1.500) 1.708 2.763 ( -0.558 0.274 -1.260) 1.405 2.832 ( 3.664 -0.913 0.024) 3.776 2.901 ( -1.093 -2.010 4.233) 4.812 2.910 ( -2.479 0.217 3.370) 4.189 2.966 ( 0.074 1.969 0.858) 2.149 3.077 ( -0.373 -0.577 1.190) 1.374 3.201 ( 0.451 -0.688 0.819) 1.160 3.270 ( 0.598 -0.262 -0.668) 0.935 3.367 ( 0.283 -1.800 -1.536) 2.384 3.422 ( 1.932 -3.082 -0.631) 3.692 3.475 ( 0.838 1.721 1.401) 2.372 3.518 ( 0.206 -1.319 -0.291) 1.367 3.786 ( -1.028 -6.181 1.093) 6.360 3.830 ( 0.005 -1.336 0.982) 1.658 3.916 ( -1.455 0.498 0.865) 1.765 3.932 ( -2.067 4.036 2.565) 5.210 4.088 ( 0.895 -12.008 -0.663) 12.060 4.200 ( -2.663 -6.314 -3.233) 7.577 5.093 ( -1.161 0.349 1.385) 1.840 5.193 ( 0.633 -5.909 -0.612) 5.974 5.431 ( -2.011 -0.525 -0.741) 2.206 5.455 ( 2.284 0.964 4.352) 5.008 5.536 ( -3.217 0.173 -1.478) 3.544 5.642 ( -2.799 -2.390 3.533) 5.102 5.698 ( 0.443 -3.071 -3.588) 4.744 5.796 ( -3.139 0.327 -3.029) 4.374 5.856 ( -3.746 -5.930 7.153) 10.018 6.119 ( 1.303 2.663 1.917) 3.530 6.210 ( -7.780 -4.815 1.945) 9.354 6.550 ( 7.335 4.443 7.110) 11.139 6.675 ( 1.211 11.789 4.680) 12.742 6.727 ( 6.338 -1.336 -1.521) 6.653 6.978 ( 1.945 8.984 1.546) 9.321 7.089 ( 1.955 5.035 -0.422) 5.418 7.246 ( -0.775 -7.354 -1.454) 7.536 7.549 ( -3.193 -2.255 -10.018) 10.754 7.636 ( 2.589 -6.218 -0.835) 6.787 7.711 ( -3.992 -0.964 -3.480) 5.383 14.273 ( -1.005 1.226 1.430) 2.135 14.334 ( -0.828 -1.393 1.907) 2.502 14.464 ( 0.254 2.378 -0.398) 2.425 14.486 ( 1.964 2.171 -3.294) 4.407 14.582 ( -2.509 -0.037 -3.065) 3.961 14.586 ( -3.998 -0.179 -2.869) 4.924 14.686 ( 2.674 3.785 -0.295) 4.644 14.798 ( 4.151 -4.155 -3.731) 6.958 15.063 ( 7.323 0.979 11.488) 13.659 15.270 ( 1.863 -5.528 7.000) 9.112 15.486 ( -5.808 2.733 -1.762) 6.656 15.776 ( -2.479 -3.951 -4.428) 6.432 16.270 ( -0.730 0.089 0.639) 0.974 16.324 ( 0.582 -0.475 -0.247) 0.791 16.365 ( 0.014 0.040 -0.606) 0.607 16.381 ( -0.611 -0.607 -0.821) 1.190 ======================= Grid point 49 (27/52) ======================= q-point: (-0.20 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( -0.225 11.475 3.988) 12.151 0.540 ( -8.218 6.643 7.897) 13.192 0.832 ( -1.275 3.845 0.535) 4.087 0.851 ( 2.127 2.291 4.285) 5.304 0.932 ( 1.053 1.361 2.432) 2.979 0.942 ( 5.775 4.711 -3.158) 8.095 1.020 ( 2.878 4.606 -3.865) 6.666 1.083 ( -0.470 4.254 -1.494) 4.534 1.098 ( 2.875 4.460 2.459) 5.848 1.113 ( 4.162 4.713 3.097) 7.009 1.159 ( -1.723 5.620 0.177) 5.881 1.177 ( -2.342 -0.580 -1.375) 2.777 1.203 ( -2.400 3.456 -4.184) 5.934 1.242 ( 0.148 2.520 -2.905) 3.849 1.279 ( 2.926 0.595 0.224) 2.994 1.316 ( 1.360 0.548 -0.088) 1.469 1.359 ( -0.184 1.802 1.695) 2.480 1.388 ( 0.709 1.873 1.858) 2.732 1.445 ( 0.660 0.558 4.880) 4.956 1.464 ( -1.933 -0.114 0.521) 2.006 1.483 ( -0.604 -1.054 1.765) 2.143 1.509 ( -0.423 0.626 -0.353) 0.834 1.535 ( -0.169 -2.112 -1.211) 2.441 1.571 ( -3.372 -0.818 -0.596) 3.521 1.585 ( -0.892 0.577 0.729) 1.289 1.598 ( -0.041 -1.854 0.305) 1.879 1.620 ( -2.342 -0.522 1.302) 2.730 1.684 ( 0.016 -0.619 -2.663) 2.734 1.726 ( -0.096 -2.392 0.626) 2.475 1.738 ( 1.699 -2.030 -4.262) 5.017 1.760 ( 0.577 1.311 0.222) 1.449 1.794 ( 0.556 0.642 -1.541) 1.759 1.853 ( 1.991 -2.657 0.285) 3.332 1.880 ( -3.018 -1.633 3.367) 4.807 1.929 ( 0.542 -4.310 -0.612) 4.387 1.971 ( 5.502 -0.017 -0.810) 5.561 1.986 ( -0.810 -0.323 -0.698) 1.117 2.030 ( 2.486 0.586 -3.215) 4.106 2.058 ( -1.131 -1.455 0.386) 1.883 2.101 ( 1.323 -2.765 3.853) 4.923 2.177 ( 4.018 -0.604 2.230) 4.635 2.193 ( 1.166 -1.156 -2.607) 3.081 2.214 ( -0.750 -4.447 -1.404) 4.723 2.260 ( -0.086 -0.315 -1.369) 1.407 2.289 ( 2.289 0.506 -4.745) 5.293 2.369 ( 1.454 0.035 -1.087) 1.816 2.429 ( 2.864 0.933 2.564) 3.955 2.441 ( -1.721 0.446 -1.710) 2.467 2.474 ( 0.775 0.472 -1.006) 1.354 2.587 ( -1.702 -0.477 -0.568) 1.856 2.600 ( -0.272 1.345 -1.841) 2.296 2.630 ( -0.288 -3.879 2.498) 4.623 2.699 ( -0.759 -0.189 -2.385) 2.510 2.712 ( -0.561 -0.053 -2.172) 2.244 2.762 ( -0.049 0.766 1.985) 2.129 2.873 ( -0.186 0.578 2.002) 2.092 2.899 ( -0.548 0.350 3.687) 3.744 2.947 ( 2.343 -3.800 3.055) 5.409 2.973 ( 0.094 2.103 1.154) 2.400 3.064 ( -1.491 -1.412 -0.205) 2.063 3.194 ( -1.272 0.877 0.206) 1.559 3.286 ( 0.315 -1.164 0.388) 1.266 3.398 ( 4.658 -0.670 -1.957) 5.096 3.426 ( -0.358 -1.035 -0.728) 1.316 3.536 ( 4.481 0.589 1.596) 4.794 3.553 ( 4.284 -1.395 -0.145) 4.507 3.764 ( -3.010 -2.967 0.790) 4.300 3.830 ( -0.933 -2.851 1.049) 3.178 3.877 ( -3.785 -0.224 1.451) 4.060 3.891 ( -3.838 3.013 1.076) 4.996 4.091 ( 0.030 -12.234 -0.539) 12.246 4.119 ( -3.116 -6.447 -2.918) 7.732 5.094 ( 1.149 0.019 0.844) 1.425 5.216 ( 1.781 -4.801 -0.084) 5.121 5.361 ( -5.191 0.339 -1.330) 5.370 5.434 ( -5.772 1.144 -1.434) 6.056 5.506 ( -0.481 -0.026 4.673) 4.697 5.585 ( -4.539 -0.391 3.898) 5.996 5.695 ( -1.040 -5.223 0.022) 5.326 5.754 ( -0.138 -2.342 0.562) 2.412 5.860 ( -0.328 -8.310 3.815) 9.150 6.064 ( -8.427 -9.214 3.548) 12.981 6.162 ( 2.388 3.592 -2.135) 4.813 6.655 ( 0.432 9.991 0.217) 10.003 6.734 ( 0.324 10.395 3.305) 10.913 6.885 ( 10.718 -4.368 2.541) 11.849 6.952 ( -1.257 8.893 -1.638) 9.130 7.168 ( 3.892 6.656 0.038) 7.711 7.249 ( -0.974 -5.832 -0.939) 5.987 7.405 ( -1.986 -1.670 -9.206) 9.564 7.621 ( -2.039 -2.013 -0.139) 2.869 7.688 ( 1.802 -5.149 0.109) 5.456 14.267 ( -0.813 1.316 1.912) 2.459 14.339 ( -0.471 -1.863 2.785) 3.384 14.465 ( 0.976 1.176 -1.338) 2.031 14.490 ( 0.100 1.189 -4.725) 4.873 14.541 ( -0.811 -0.914 -0.636) 1.378 14.558 ( 1.508 0.056 2.183) 2.654 14.719 ( 2.122 1.883 -0.747) 2.934 14.864 ( 6.110 -2.744 -4.677) 8.169 15.241 ( -3.923 -0.368 -5.389) 6.676 15.275 ( 6.868 4.733 8.680) 12.038 15.415 ( -4.844 -2.257 4.064) 6.714 15.667 ( -5.412 -4.775 -1.808) 7.440 16.264 ( -0.437 0.271 0.808) 0.958 16.334 ( 0.551 -0.228 -0.264) 0.652 16.357 ( 0.056 0.044 -0.158) 0.174 16.375 ( -0.177 -1.031 -0.347) 1.103 ======================= Grid point 50 (28/52) ======================= q-point: ( 0.00 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( -2.994 6.982 9.066) 11.828 0.703 ( -3.321 6.941 0.087) 7.695 0.770 ( -1.915 -4.714 6.983) 8.640 0.850 ( -4.282 -5.586 -1.670) 7.234 1.000 ( -1.289 2.856 -2.113) 3.780 1.024 ( -3.035 -0.089 -0.882) 3.162 1.101 ( -1.634 1.947 -2.342) 3.456 1.110 ( -0.965 0.508 -1.560) 1.904 1.116 ( 3.228 2.801 -1.120) 4.418 1.168 ( 0.677 -1.582 -0.426) 1.772 1.198 ( -2.851 3.494 -1.104) 4.642 1.228 ( 1.090 3.666 -0.511) 3.859 1.260 ( 1.182 -1.294 -0.177) 1.762 1.299 ( -1.203 2.191 0.838) 2.636 1.317 ( -0.860 0.374 -2.687) 2.846 1.360 ( 0.071 -1.147 -0.353) 1.202 1.387 ( 1.314 0.811 2.911) 3.295 1.396 ( 1.011 0.795 -1.410) 1.909 1.420 ( -0.335 2.879 -1.800) 3.412 1.460 ( 0.647 1.299 2.110) 2.561 1.487 ( -0.232 -1.323 0.762) 1.544 1.515 ( 3.414 -1.648 -0.232) 3.798 1.555 ( 3.991 2.285 1.910) 4.980 1.562 ( -1.415 0.469 1.244) 1.941 1.584 ( 3.697 -0.241 2.282) 4.351 1.611 ( 0.012 -3.475 -1.399) 3.746 1.638 ( 1.820 2.035 1.493) 3.112 1.654 ( 1.148 0.498 2.612) 2.896 1.719 ( -1.058 1.031 4.845) 5.065 1.736 ( -0.627 -3.988 -1.809) 4.423 1.755 ( 1.704 -1.819 -2.834) 3.773 1.764 ( -0.614 -1.636 4.859) 5.164 1.830 ( -0.806 0.574 -1.146) 1.514 1.866 ( -1.341 1.103 -0.775) 1.902 1.930 ( 0.982 0.765 1.741) 2.140 1.933 ( -1.913 -2.415 -0.621) 3.143 1.977 ( -0.989 -0.956 1.308) 1.899 2.009 ( -0.387 -2.116 -3.235) 3.885 2.069 ( 0.077 2.182 -0.870) 2.351 2.074 ( 1.861 2.943 -0.959) 3.611 2.142 ( -2.885 -3.087 -1.223) 4.399 2.150 ( 0.090 -2.221 -1.258) 2.554 2.201 ( 1.567 0.728 0.437) 1.782 2.230 ( 1.176 -3.006 -0.066) 3.229 2.350 ( 1.946 1.621 -0.725) 2.634 2.363 ( 2.252 0.390 -3.503) 4.183 2.420 ( -2.994 0.743 1.244) 3.326 2.442 ( -3.230 -0.138 0.427) 3.261 2.543 ( -0.632 1.480 -2.105) 2.650 2.563 ( 0.200 -1.649 -2.192) 2.750 2.591 ( -0.671 -0.549 2.645) 2.783 2.607 ( 0.733 -1.421 1.998) 2.559 2.698 ( 0.594 5.175 -1.573) 5.441 2.727 ( 0.796 1.869 -1.385) 2.459 2.773 ( 1.432 -0.608 -1.195) 1.962 2.853 ( 0.477 -7.044 -2.375) 7.449 2.896 ( -1.673 -0.290 4.879) 5.166 2.905 ( -1.437 -0.775 4.863) 5.130 3.004 ( -0.940 0.959 0.254) 1.366 3.013 ( -1.433 -0.011 -0.481) 1.511 3.221 ( 0.767 1.508 0.494) 1.762 3.257 ( 0.334 -1.941 -0.270) 1.988 3.385 ( -1.125 0.567 -1.582) 2.023 3.415 ( 0.201 -2.138 -1.741) 2.764 3.642 ( 1.372 2.044 3.675) 4.423 3.672 ( 4.654 -0.412 2.249) 5.185 3.709 ( -4.725 3.219 2.204) 6.127 3.765 ( -1.008 -0.414 0.915) 1.422 3.786 ( -2.161 -1.919 0.938) 3.038 3.822 ( -1.464 -6.347 0.028) 6.514 3.939 ( 0.509 -0.702 -1.351) 1.605 3.976 ( 1.213 -4.147 -1.456) 4.560 5.173 ( 3.548 1.572 0.544) 3.919 5.204 ( 2.653 -1.216 0.332) 2.937 5.280 ( -3.005 1.024 -1.338) 3.446 5.316 ( -3.769 -2.232 -1.808) 4.739 5.475 ( -1.812 -0.751 3.456) 3.973 5.497 ( -3.086 -2.772 4.922) 6.437 5.654 ( -1.277 -0.720 -2.708) 3.079 5.668 ( -0.829 -3.002 -1.620) 3.511 5.846 ( 1.032 2.452 9.518) 9.882 5.917 ( 3.101 -4.949 11.072) 12.518 6.382 ( 3.064 12.912 1.126) 13.318 6.652 ( 1.004 -12.756 -0.855) 12.824 6.814 ( -5.186 12.258 -8.360) 15.718 6.959 ( -0.175 2.215 0.487) 2.275 7.035 ( -8.646 -3.836 -11.077) 14.566 7.102 ( -3.819 -6.902 -2.259) 8.205 7.252 ( 3.326 12.875 6.200) 14.671 7.460 ( 5.897 -5.363 3.000) 8.517 7.588 ( 1.461 -0.848 0.514) 1.766 7.633 ( 3.177 -2.776 -0.014) 4.219 14.293 ( -0.677 1.212 2.480) 2.843 14.319 ( -0.598 -1.492 2.960) 3.368 14.478 ( 0.716 1.287 -2.675) 3.054 14.500 ( 1.734 -0.591 -1.046) 2.109 14.559 ( 2.152 1.858 2.399) 3.720 14.597 ( 2.349 -1.572 3.690) 4.648 14.777 ( 1.379 2.086 -0.876) 2.650 14.833 ( 1.226 -3.925 -1.354) 4.330 15.100 ( -8.619 2.457 -10.089) 13.495 15.163 ( -10.013 -3.778 -9.363) 14.220 15.556 ( 4.887 4.319 7.838) 10.197 15.627 ( 4.285 -2.962 5.717) 7.734 16.284 ( -0.313 1.494 1.080) 1.870 16.318 ( -0.490 -1.808 0.862) 2.062 16.353 ( 0.318 0.403 -0.687) 0.858 16.366 ( 0.985 -0.655 -0.174) 1.195 ======================= Grid point 51 (29/52) ======================= q-point: ( 0.20 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( -2.434 4.827 4.220) 6.858 0.660 ( -3.683 2.189 5.663) 7.101 0.759 ( -3.857 -2.317 6.215) 7.672 0.785 ( -1.918 -3.253 4.070) 5.552 0.934 ( -2.735 1.280 -3.293) 4.468 0.952 ( -2.892 -0.733 -0.730) 3.071 1.074 ( -0.152 3.344 -1.299) 3.591 1.098 ( -1.406 3.002 -1.693) 3.722 1.116 ( -0.651 2.351 0.076) 2.440 1.155 ( -2.352 2.041 -1.360) 3.398 1.190 ( 2.927 -2.662 -0.947) 4.068 1.219 ( -3.406 -1.162 -0.914) 3.713 1.245 ( -0.985 2.529 -1.834) 3.276 1.260 ( -1.728 3.292 -0.266) 3.728 1.281 ( -0.275 -1.175 -1.011) 1.575 1.321 ( -1.810 -1.738 0.291) 2.526 1.425 ( -1.218 2.438 2.709) 3.843 1.430 ( 0.660 0.067 -0.787) 1.029 1.446 ( -1.945 0.896 0.004) 2.142 1.462 ( 1.716 -0.837 0.528) 1.981 1.516 ( 3.102 4.237 3.234) 6.168 1.538 ( -0.432 2.532 -0.788) 2.686 1.593 ( 3.446 -1.196 0.653) 3.706 1.598 ( -0.924 0.188 -0.460) 1.049 1.632 ( 1.571 0.363 -1.707) 2.349 1.652 ( 2.497 -1.258 1.308) 3.087 1.676 ( 1.084 1.039 1.344) 2.015 1.688 ( 2.427 -1.026 -1.871) 3.232 1.716 ( 0.421 -2.977 0.168) 3.011 1.731 ( 1.880 -1.354 -0.378) 2.348 1.755 ( -0.272 -0.869 0.341) 0.972 1.791 ( -0.194 -1.140 4.166) 4.324 1.813 ( -1.994 -0.650 2.021) 2.913 1.823 ( -1.750 -2.734 -0.216) 3.253 1.889 ( -1.902 2.000 -0.723) 2.853 1.927 ( -2.296 -2.098 0.278) 3.122 1.965 ( 0.130 1.722 0.746) 1.882 2.005 ( 1.320 -0.593 -2.298) 2.716 2.044 ( -1.429 -0.090 0.621) 1.561 2.054 ( -4.004 -0.621 -0.737) 4.119 2.117 ( 1.368 2.206 -0.568) 2.657 2.150 ( -1.126 -0.496 -0.550) 1.347 2.234 ( 1.511 0.437 1.100) 1.919 2.273 ( 4.169 -1.084 -0.634) 4.354 2.334 ( -2.461 0.729 -2.655) 3.693 2.356 ( -2.837 -0.686 -2.152) 3.627 2.387 ( 0.556 1.670 0.160) 1.768 2.418 ( 1.446 0.149 -0.157) 1.462 2.487 ( -2.739 -0.265 -1.051) 2.946 2.524 ( -0.773 -2.764 -1.867) 3.424 2.616 ( 0.026 0.484 2.405) 2.454 2.653 ( 0.954 -2.999 1.918) 3.686 2.686 ( -0.969 4.294 -1.328) 4.598 2.733 ( 0.015 0.520 -1.667) 1.746 2.792 ( 1.333 -0.868 -2.098) 2.633 2.820 ( -1.517 -3.794 -2.398) 4.738 2.896 ( -1.815 0.125 4.143) 4.525 2.912 ( -1.094 -0.343 4.572) 4.713 2.991 ( -0.916 0.511 0.693) 1.257 3.006 ( 0.767 -0.907 0.910) 1.496 3.228 ( -1.135 1.114 0.262) 1.612 3.264 ( 0.442 -1.936 -0.248) 2.001 3.351 ( -0.950 0.693 -1.429) 1.851 3.384 ( -1.848 -2.297 -1.091) 3.143 3.588 ( -6.677 0.702 1.964) 6.995 3.590 ( -6.585 1.678 2.102) 7.113 3.723 ( -0.004 0.836 1.272) 1.522 3.793 ( 0.797 -0.671 0.294) 1.082 3.826 ( 1.963 -5.422 1.677) 6.005 3.840 ( 3.731 -2.390 1.464) 4.667 3.974 ( 3.483 1.044 -0.681) 3.699 4.028 ( 5.054 -4.748 -1.037) 7.012 5.146 ( -2.720 1.609 0.007) 3.161 5.184 ( -3.431 -2.426 0.016) 4.202 5.336 ( 5.655 0.412 -0.773) 5.723 5.349 ( 5.423 -0.595 -0.738) 5.505 5.479 ( -0.045 -0.394 3.303) 3.327 5.496 ( 1.014 -1.838 2.111) 2.977 5.664 ( 1.919 -3.390 1.029) 4.029 5.667 ( 1.053 -3.136 0.851) 3.416 5.946 ( 3.159 5.997 8.150) 10.600 6.063 ( 5.488 -6.009 8.207) 11.558 6.434 ( 0.557 11.638 6.213) 13.205 6.547 ( -9.643 6.335 -8.504) 14.333 6.724 ( 0.991 -1.588 -1.524) 2.414 6.812 ( -8.017 -5.076 -11.189) 14.671 6.939 ( -4.015 2.070 1.285) 4.696 7.054 ( -0.259 -7.697 0.906) 7.755 7.327 ( 1.664 11.369 3.102) 11.901 7.536 ( 0.628 -9.062 1.314) 9.179 7.600 ( 2.106 4.633 -3.562) 6.212 7.697 ( 2.740 -4.932 0.115) 5.643 14.296 ( -0.676 1.150 2.074) 2.466 14.323 ( -0.850 -1.536 2.147) 2.773 14.488 ( 2.066 2.626 -1.566) 3.690 14.537 ( 2.971 -1.689 -0.502) 3.454 14.615 ( 1.430 3.492 1.859) 4.207 14.667 ( 2.866 -1.062 2.619) 4.025 14.785 ( -0.478 1.427 1.128) 1.881 14.823 ( -3.665 -2.886 -0.372) 4.679 14.894 ( -7.006 2.023 -7.176) 10.231 14.965 ( -3.473 -5.496 -5.356) 8.423 15.654 ( 1.703 3.875 3.893) 5.751 15.721 ( 3.087 -2.835 1.553) 4.470 16.284 ( -0.453 1.024 0.982) 1.489 16.310 ( -0.899 -1.525 0.584) 1.864 16.361 ( 0.962 1.087 -0.717) 1.619 16.384 ( 0.935 -1.100 -0.187) 1.456 ======================= Grid point 52 (30/52) ======================= q-point: ( 0.40 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( -3.477 2.530 7.160) 8.352 0.658 ( 0.508 -0.614 5.740) 5.795 0.767 ( -2.494 0.130 8.585) 8.940 0.791 ( -2.388 -1.869 5.986) 6.710 0.910 ( 2.154 3.768 -0.050) 4.340 0.967 ( 2.625 -1.440 4.716) 5.586 1.041 ( -1.459 3.750 -2.525) 4.751 1.051 ( -1.648 4.727 -4.712) 6.875 1.095 ( 0.011 1.549 -0.582) 1.655 1.119 ( -2.571 -1.147 -3.008) 4.120 1.177 ( 0.772 0.734 2.180) 2.426 1.206 ( -2.434 2.157 0.297) 3.265 1.233 ( 2.090 -2.523 1.014) 3.430 1.267 ( 1.657 2.290 0.028) 2.827 1.292 ( 0.849 -0.357 0.967) 1.335 1.312 ( 1.056 -2.085 -0.801) 2.471 1.365 ( -3.546 1.882 1.095) 4.162 1.389 ( -3.055 -0.776 0.426) 3.180 1.445 ( -0.212 3.276 -0.108) 3.284 1.476 ( -0.473 -0.639 -0.394) 0.888 1.503 ( -1.600 0.205 -2.404) 2.895 1.563 ( -0.636 -1.642 -2.986) 3.467 1.580 ( 1.254 1.248 -0.810) 1.946 1.603 ( -1.758 -0.413 -2.694) 3.243 1.633 ( -0.797 0.188 -2.091) 2.246 1.670 ( -0.371 -1.153 0.524) 1.320 1.682 ( -1.517 0.179 1.875) 2.418 1.704 ( -1.750 -1.121 1.656) 2.657 1.722 ( 2.927 0.305 0.583) 3.000 1.743 ( -1.323 -1.191 -0.186) 1.790 1.776 ( 0.579 -1.481 -0.459) 1.655 1.801 ( 2.439 -3.266 0.043) 4.076 1.827 ( 1.680 1.513 -2.262) 3.198 1.841 ( 1.297 0.556 0.063) 1.413 1.870 ( 1.458 0.508 -2.044) 2.562 1.896 ( -0.842 -1.864 0.802) 2.197 1.950 ( -2.261 1.598 -0.726) 2.862 1.999 ( -1.379 -2.934 -0.432) 3.271 2.008 ( 0.793 2.545 1.715) 3.169 2.056 ( 0.192 -2.570 0.441) 2.614 2.100 ( -2.612 1.237 1.782) 3.395 2.128 ( -1.232 -0.071 1.250) 1.756 2.259 ( -1.160 3.639 2.448) 4.537 2.267 ( -0.417 2.243 -4.532) 5.074 2.308 ( 2.942 1.938 -4.192) 5.475 2.377 ( 2.300 -3.378 1.342) 4.301 2.392 ( 0.203 3.114 -0.243) 3.130 2.425 ( 1.758 2.949 0.224) 3.441 2.493 ( -0.835 -3.933 -0.694) 4.080 2.507 ( 2.253 -5.825 -0.640) 6.278 2.622 ( 0.494 0.501 -0.116) 0.713 2.651 ( -0.791 -0.313 -1.174) 1.450 2.659 ( -1.371 -0.247 0.894) 1.655 2.694 ( -3.007 -1.617 0.505) 3.452 2.788 ( -0.020 0.403 -2.181) 2.218 2.803 ( 0.571 -0.546 -0.836) 1.151 2.888 ( -2.165 1.035 4.416) 5.026 2.922 ( -1.407 -1.360 3.481) 3.994 2.993 ( 0.395 2.065 1.529) 2.599 3.035 ( 0.975 -1.926 2.152) 3.048 3.201 ( -1.044 2.051 0.020) 2.302 3.263 ( 0.006 -3.047 -0.808) 3.152 3.327 ( -0.795 -0.090 -0.782) 1.119 3.357 ( -1.017 -2.336 -0.726) 2.649 3.518 ( -2.018 1.445 1.104) 2.716 3.530 ( -2.333 0.286 1.331) 2.702 3.723 ( -0.551 0.777 0.973) 1.362 3.799 ( 0.288 -2.760 -0.316) 2.793 3.866 ( 0.866 -4.307 2.138) 4.886 3.892 ( 1.039 -3.175 1.445) 3.639 4.020 ( 1.408 3.446 0.500) 3.756 4.095 ( 2.398 -4.928 -0.418) 5.496 5.115 ( -0.902 0.497 -0.737) 1.266 5.135 ( -1.943 -1.995 -0.768) 2.889 5.404 ( 2.422 0.465 2.448) 3.475 5.414 ( 1.704 -1.043 0.552) 2.073 5.520 ( 2.435 1.058 1.095) 2.872 5.551 ( 3.005 -2.173 1.033) 3.850 5.678 ( -0.043 -0.743 1.735) 1.888 5.726 ( 1.040 -5.103 5.811) 7.804 6.014 ( -1.907 8.108 3.993) 9.237 6.163 ( 0.089 -7.179 3.450) 7.966 6.319 ( -7.011 9.603 -10.116) 15.611 6.454 ( -2.390 -0.825 -0.111) 2.531 6.693 ( 2.254 2.719 -0.084) 3.533 6.805 ( 6.608 -2.463 4.690) 8.469 6.892 ( -2.232 5.703 4.680) 7.708 7.063 ( -0.912 -8.440 2.986) 8.999 7.342 ( -0.898 9.380 -0.911) 9.467 7.516 ( -1.876 -7.696 -1.649) 8.091 7.606 ( 1.758 3.951 -6.257) 7.606 7.707 ( -0.473 -5.487 -3.037) 6.289 14.296 ( -0.817 0.926 1.582) 2.007 14.318 ( -1.003 -1.357 1.264) 2.108 14.519 ( 2.590 3.474 -2.385) 4.946 14.564 ( -1.304 2.173 -0.512) 2.585 14.613 ( 0.650 -1.219 -5.156) 5.338 14.666 ( -4.873 -3.029 -4.121) 7.064 14.704 ( -0.901 2.924 -2.346) 3.855 14.752 ( -2.189 -2.118 -1.511) 3.401 14.905 ( 5.273 3.868 9.950) 11.907 15.012 ( 4.188 -6.981 8.903) 12.064 15.659 ( -2.027 4.526 -1.500) 5.181 15.744 ( -0.230 -3.932 -2.071) 4.450 16.283 ( -0.422 0.695 0.833) 1.164 16.301 ( -0.390 -1.183 0.542) 1.358 16.370 ( 0.741 0.866 -1.248) 1.690 16.388 ( -0.144 -0.855 -0.780) 1.167 ======================= Grid point 53 (31/52) ======================= q-point: (-0.40 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 0.945 6.331 6.880) 9.397 0.738 ( -4.731 -0.718 8.924) 10.126 0.752 ( 1.660 0.329 5.334) 5.596 0.794 ( -1.548 -1.651 7.743) 8.066 0.965 ( 0.356 4.151 -1.192) 4.333 0.997 ( 3.404 5.767 -2.668) 7.209 1.025 ( 0.296 -0.932 -0.293) 1.021 1.064 ( 3.888 1.274 0.946) 4.200 1.093 ( 1.119 -0.072 2.017) 2.307 1.111 ( 1.785 -0.502 0.674) 1.973 1.182 ( 1.645 1.462 -0.952) 2.398 1.250 ( 2.202 0.196 1.935) 2.937 1.252 ( -0.066 -0.257 -1.406) 1.430 1.287 ( 0.320 -1.156 2.528) 2.798 1.314 ( 1.428 0.178 3.301) 3.601 1.329 ( 0.577 0.604 0.441) 0.945 1.349 ( 1.087 4.272 -2.771) 5.206 1.379 ( 1.849 1.138 -0.986) 2.385 1.437 ( -0.971 0.431 1.208) 1.609 1.458 ( -2.279 -1.057 -1.429) 2.890 1.473 ( 1.052 -0.494 -1.488) 1.888 1.524 ( -0.101 -4.980 -3.045) 5.837 1.541 ( -3.031 2.186 -0.885) 3.840 1.572 ( -1.117 -0.009 -1.549) 1.910 1.592 ( -1.500 1.981 -2.297) 3.384 1.646 ( -1.267 -2.529 -1.433) 3.171 1.654 ( -3.699 0.691 0.323) 3.777 1.677 ( -0.581 -1.211 0.709) 1.519 1.727 ( -1.351 0.257 -1.877) 2.326 1.757 ( -1.296 -0.089 -0.363) 1.349 1.762 ( -0.840 -3.558 -1.360) 3.900 1.785 ( -1.970 -2.212 -1.614) 3.373 1.835 ( 2.210 2.454 -1.236) 3.526 1.853 ( 1.592 0.721 -1.309) 2.183 1.885 ( -1.147 0.244 0.069) 1.175 1.914 ( 2.703 -1.376 -1.123) 3.235 1.949 ( 1.512 1.031 2.718) 3.277 1.991 ( 0.968 -2.373 -0.439) 2.600 2.030 ( -0.426 -0.159 1.162) 1.248 2.067 ( 2.426 -2.093 -0.698) 3.279 2.093 ( 0.007 2.074 2.146) 2.984 2.135 ( 0.686 -0.469 3.469) 3.568 2.217 ( -2.317 2.148 -0.886) 3.281 2.262 ( 0.835 -1.261 -3.391) 3.713 2.336 ( -0.979 3.616 -1.168) 3.925 2.372 ( 2.868 0.937 -2.186) 3.726 2.428 ( -0.364 1.419 -1.312) 1.966 2.463 ( 1.181 -1.845 2.497) 3.322 2.473 ( 0.734 0.473 1.525) 1.757 2.525 ( 0.423 -3.814 -1.470) 4.109 2.629 ( -1.754 0.841 0.852) 2.124 2.647 ( -0.315 1.254 -0.254) 1.318 2.658 ( 1.519 -1.698 -0.753) 2.400 2.693 ( 4.910 -2.804 -1.362) 5.816 2.777 ( 0.075 1.630 -1.013) 1.921 2.812 ( 0.743 -1.626 0.067) 1.789 2.883 ( -2.113 0.962 5.354) 5.836 2.909 ( -2.580 -0.994 3.809) 4.707 3.011 ( 0.239 2.363 1.364) 2.739 3.054 ( -0.376 -1.871 1.522) 2.441 3.206 ( 0.983 1.762 0.362) 2.050 3.256 ( 0.053 -2.185 -1.166) 2.477 3.331 ( 2.069 -0.677 -0.950) 2.375 3.353 ( 2.004 -2.610 -0.997) 3.438 3.511 ( -0.203 0.581 1.133) 1.289 3.519 ( 0.184 1.033 1.334) 1.697 3.722 ( -0.250 0.804 0.871) 1.212 3.801 ( 0.224 -3.420 -0.468) 3.459 3.872 ( -1.868 -3.587 1.874) 4.457 3.899 ( -1.308 -4.295 1.727) 4.811 4.021 ( -1.918 3.804 0.890) 4.353 4.094 ( -2.191 -4.193 -0.457) 4.753 5.097 ( -0.577 0.265 -0.654) 0.912 5.116 ( 0.515 -2.123 -0.759) 2.312 5.424 ( -0.918 0.489 0.558) 1.181 5.449 ( 0.753 -1.661 2.145) 2.816 5.540 ( -1.923 1.125 1.779) 2.851 5.581 ( -1.238 -3.177 1.970) 3.938 5.693 ( 0.099 2.258 3.508) 4.173 5.755 ( -2.439 -3.985 6.894) 8.328 5.897 ( -10.187 7.535 -1.690) 12.783 6.059 ( -11.798 -8.573 0.321) 14.587 6.252 ( 3.336 9.492 -4.568) 11.049 6.461 ( 7.062 -10.607 -5.490) 13.875 6.822 ( 5.984 9.330 6.500) 12.849 6.909 ( 2.475 10.129 6.036) 12.048 7.002 ( 7.091 -7.097 7.726) 12.663 7.073 ( 0.723 -3.930 5.124) 6.498 7.283 ( -3.734 8.657 -4.269) 10.349 7.458 ( -2.350 -8.237 -6.467) 10.733 7.581 ( 0.401 2.149 -5.433) 5.856 7.655 ( -1.943 -4.201 -4.634) 6.550 14.291 ( -0.869 0.793 1.679) 2.050 14.309 ( -0.909 -1.130 1.301) 1.948 14.508 ( -1.628 2.529 -2.434) 3.869 14.535 ( 0.422 2.327 -4.019) 4.663 14.559 ( -2.665 -1.719 -1.467) 3.494 14.580 ( -1.333 -1.377 -4.330) 4.736 14.732 ( 1.478 0.964 -0.602) 1.864 14.744 ( 3.373 -1.088 -0.859) 3.647 15.095 ( 7.413 2.557 12.199) 14.502 15.166 ( 5.193 -4.721 11.392) 13.380 15.571 ( -5.390 5.561 -4.992) 9.214 15.683 ( -4.091 -5.557 -5.279) 8.688 16.281 ( -0.384 0.987 0.804) 1.329 16.304 ( 0.179 -1.341 0.733) 1.539 16.368 ( 0.051 0.209 -1.377) 1.394 16.373 ( -0.538 -0.282 -1.186) 1.332 ======================= Grid point 54 (32/52) ======================= q-point: (-0.20 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -5.971 5.961 7.200) 11.091 0.719 ( 0.376 8.204 5.253) 9.749 0.779 ( -3.916 -4.245 4.047) 7.052 0.857 ( 2.479 -3.349 4.641) 6.237 0.993 ( 3.185 2.881 -0.500) 4.324 1.023 ( 4.545 1.550 -3.673) 6.046 1.077 ( -0.405 1.469 -1.460) 2.110 1.104 ( 3.003 0.030 2.084) 3.656 1.126 ( 1.099 1.347 0.721) 1.882 1.183 ( 2.051 3.253 0.652) 3.900 1.193 ( -0.201 -0.881 0.055) 0.906 1.217 ( -0.354 0.936 -1.052) 1.452 1.257 ( -0.640 1.539 0.204) 1.680 1.306 ( 0.577 -3.905 0.958) 4.062 1.326 ( -0.815 4.803 -3.093) 5.770 1.348 ( 0.976 3.958 -1.648) 4.397 1.386 ( -1.313 -1.274 -1.654) 2.466 1.395 ( 1.422 2.987 0.781) 3.399 1.424 ( 2.625 -3.038 3.562) 5.368 1.441 ( -0.059 -0.458 0.761) 0.890 1.482 ( 1.662 0.748 -0.708) 1.955 1.499 ( -1.708 1.460 -0.938) 2.435 1.519 ( 0.573 -0.651 -0.595) 1.051 1.548 ( -3.612 -1.732 -1.163) 4.171 1.588 ( -0.036 1.228 -0.044) 1.229 1.594 ( 2.344 0.653 0.937) 2.607 1.630 ( -0.845 -2.128 -2.502) 3.391 1.638 ( -2.179 -1.336 0.777) 2.671 1.714 ( -1.931 1.331 1.629) 2.856 1.727 ( 1.205 -2.566 1.296) 3.117 1.743 ( 0.184 -0.614 -0.683) 0.936 1.763 ( -0.369 -4.181 -0.866) 4.286 1.849 ( -0.053 2.607 -1.971) 3.268 1.878 ( 1.093 1.559 -1.356) 2.338 1.888 ( 1.459 0.932 2.251) 2.840 1.941 ( 0.861 -5.246 0.358) 5.328 1.989 ( 0.166 -0.217 1.660) 1.683 2.009 ( 0.142 -1.146 0.508) 1.261 2.032 ( 2.809 1.802 -2.019) 3.901 2.090 ( -0.222 -1.158 -2.442) 2.712 2.122 ( 3.039 0.953 -0.474) 3.220 2.177 ( -0.268 -0.231 4.383) 4.398 2.195 ( -0.693 -0.274 2.035) 2.167 2.231 ( -1.057 -4.511 -3.396) 5.745 2.325 ( 1.462 3.377 -2.575) 4.491 2.359 ( 0.941 -0.111 -4.618) 4.714 2.446 ( -0.959 1.004 1.950) 2.394 2.471 ( -1.192 0.671 2.252) 2.635 2.505 ( 3.363 0.999 -0.801) 3.599 2.539 ( 1.483 -3.017 -0.253) 3.371 2.602 ( -1.313 1.252 0.330) 1.844 2.631 ( -0.973 -0.336 -0.137) 1.039 2.691 ( 1.882 2.558 -2.183) 3.854 2.735 ( 0.321 0.517 -1.445) 1.569 2.772 ( -0.238 0.589 -0.464) 0.787 2.835 ( 2.171 -5.729 -0.751) 6.172 2.889 ( -1.629 0.111 5.556) 5.791 2.897 ( -1.646 -0.497 4.726) 5.029 3.015 ( -0.502 1.851 0.522) 1.988 3.042 ( -1.492 -1.098 0.132) 1.857 3.215 ( 0.084 1.577 -0.253) 1.599 3.256 ( 0.389 -2.198 -0.745) 2.353 3.382 ( 3.411 -0.433 -0.989) 3.578 3.393 ( 2.176 -1.449 -0.517) 2.665 3.548 ( 4.222 0.907 1.476) 4.563 3.562 ( 4.469 0.647 1.468) 4.748 3.725 ( -0.275 1.036 1.235) 1.635 3.796 ( -0.977 -1.468 -0.113) 1.767 3.841 ( -2.684 -4.037 1.695) 5.135 3.869 ( -4.143 -5.350 2.641) 7.263 3.973 ( -3.175 2.218 -0.389) 3.892 4.023 ( -4.593 -3.144 -1.283) 5.712 5.105 ( 2.335 1.166 -0.164) 2.616 5.142 ( 3.035 -2.787 -0.241) 4.127 5.380 ( -4.426 1.850 -1.239) 4.955 5.427 ( -4.926 -2.384 -1.736) 5.741 5.493 ( -3.912 0.751 4.598) 6.084 5.535 ( -5.481 -3.458 5.241) 8.334 5.710 ( -1.228 2.976 -0.367) 3.241 5.729 ( -4.079 0.780 -4.416) 6.062 5.784 ( -1.235 -0.137 9.823) 9.901 5.881 ( -8.235 -8.749 6.083) 13.467 6.311 ( 5.322 11.625 -2.248) 12.982 6.577 ( 7.847 -14.162 -2.090) 16.325 6.894 ( -0.025 9.360 -0.826) 9.396 6.971 ( 0.135 4.835 0.820) 4.906 7.127 ( 3.859 1.925 8.308) 9.361 7.158 ( -1.193 0.967 0.394) 1.585 7.205 ( -1.225 2.110 -2.191) 3.279 7.368 ( 0.878 -6.416 -5.789) 8.687 7.562 ( 0.283 0.106 -1.179) 1.217 7.614 ( 0.606 -3.288 -2.872) 4.408 14.289 ( -0.800 0.985 2.206) 2.545 14.309 ( -0.538 -1.181 2.504) 2.820 14.487 ( 0.654 0.980 -2.114) 2.420 14.498 ( -0.185 -0.090 -3.590) 3.596 14.540 ( -0.784 0.448 -0.569) 1.068 14.553 ( 0.634 -0.635 1.286) 1.568 14.754 ( 1.941 1.997 -1.195) 3.030 14.802 ( 3.569 -3.017 -1.826) 5.017 15.246 ( -0.464 1.499 1.209) 1.981 15.293 ( 1.687 -2.704 3.676) 4.866 15.458 ( -2.215 5.981 0.847) 6.435 15.573 ( -2.848 -5.363 -1.361) 6.223 16.281 ( -0.210 1.458 0.955) 1.756 16.314 ( 0.220 -1.671 0.878) 1.900 16.357 ( -0.168 0.113 -0.763) 0.789 16.362 ( -0.035 -0.373 -0.991) 1.060 ======================= Grid point 70 (33/52) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 0.592 0.000 12.190) 12.205 0.514 ( -2.804 0.000 12.626) 12.934 0.660 ( -6.837 0.000 6.415) 9.375 0.664 ( 0.037 0.000 -10.119) 10.119 0.745 ( 1.524 0.000 -10.044) 10.159 0.813 ( 6.504 0.000 1.177) 6.610 0.834 ( 4.778 0.000 7.393) 8.803 0.972 ( 3.237 0.000 3.315) 4.633 1.026 ( -2.432 0.000 -1.411) 2.811 1.066 ( 1.519 0.000 -3.047) 3.404 1.124 ( -4.796 0.000 4.714) 6.725 1.141 ( 6.592 0.000 -3.986) 7.704 1.204 ( 0.285 0.000 3.366) 3.378 1.264 ( -4.103 0.000 1.356) 4.322 1.266 ( -3.176 0.000 4.208) 5.272 1.300 ( 0.083 0.000 -4.019) 4.020 1.379 ( 2.523 0.000 -3.035) 3.946 1.390 ( 2.548 0.000 0.314) 2.567 1.463 ( -2.785 0.000 0.546) 2.838 1.487 ( 2.098 0.000 2.608) 3.347 1.497 ( 0.084 0.000 2.896) 2.897 1.514 ( 0.216 0.000 4.067) 4.073 1.526 ( -2.181 0.000 -2.966) 3.682 1.558 ( 0.046 0.000 -1.998) 1.998 1.573 ( -3.834 0.000 2.907) 4.811 1.595 ( -0.844 0.000 -2.250) 2.403 1.643 ( 1.503 0.000 -0.330) 1.539 1.660 ( 1.714 0.000 -0.566) 1.805 1.713 ( -3.175 0.000 4.172) 5.243 1.746 ( 1.641 0.000 -2.897) 3.330 1.752 ( -1.117 0.000 -5.661) 5.770 1.804 ( 3.739 0.000 -2.723) 4.625 1.815 ( 1.137 0.000 -4.633) 4.770 1.840 ( 0.691 0.000 -6.344) 6.382 1.958 ( 5.444 0.000 3.301) 6.367 1.994 ( -8.348 0.000 0.679) 8.376 2.002 ( -5.793 0.000 4.431) 7.293 2.059 ( 4.261 0.000 -3.498) 5.512 2.085 ( 0.153 0.000 -1.191) 1.200 2.118 ( -0.968 0.000 -4.557) 4.659 2.123 ( 0.254 0.000 4.223) 4.230 2.197 ( -1.574 0.000 -3.714) 4.033 2.286 ( 5.319 0.000 0.067) 5.319 2.287 ( 1.059 0.000 1.710) 2.011 2.325 ( -3.714 0.000 4.922) 6.167 2.345 ( 1.636 0.000 0.300) 1.663 2.408 ( -2.395 0.000 -3.101) 3.918 2.440 ( 1.279 0.000 -3.492) 3.719 2.547 ( 0.568 0.000 0.181) 0.596 2.566 ( -1.051 0.000 -1.670) 1.973 2.678 ( 2.288 0.000 2.561) 3.434 2.693 ( 2.534 0.000 4.466) 5.135 2.709 ( -2.851 0.000 0.337) 2.871 2.770 ( -1.617 0.000 -2.792) 3.226 2.772 ( 2.801 0.000 1.324) 3.098 2.810 ( 0.137 0.000 -3.917) 3.920 2.951 ( -2.077 0.000 2.009) 2.890 2.968 ( 1.238 0.000 0.392) 1.299 3.074 ( 2.127 0.000 5.889) 6.261 3.140 ( -2.700 0.000 -0.209) 2.708 3.246 ( 3.627 0.000 -1.070) 3.782 3.279 ( -1.278 0.000 -3.758) 3.970 3.361 ( -1.015 0.000 2.158) 2.384 3.409 ( 0.327 0.000 -2.945) 2.963 3.586 ( -2.675 0.000 1.957) 3.315 3.630 ( 5.581 0.000 -2.503) 6.117 3.655 ( -2.710 0.000 0.041) 2.710 3.657 ( 0.018 0.000 -0.211) 0.212 3.977 ( -2.505 0.000 3.648) 4.426 4.049 ( 2.389 0.000 -3.862) 4.541 4.255 ( 2.164 0.000 3.144) 3.817 4.322 ( -1.444 0.000 -4.011) 4.263 5.192 ( -5.426 0.000 3.135) 6.266 5.244 ( 4.472 0.000 -2.526) 5.137 5.362 ( -1.797 0.000 6.249) 6.502 5.444 ( 3.466 0.000 -2.269) 4.143 5.663 ( -2.001 0.000 3.388) 3.935 5.710 ( 0.625 0.000 -1.832) 1.935 5.741 ( -8.877 0.000 2.331) 9.178 5.842 ( 2.958 0.000 -8.350) 8.859 6.080 ( -0.543 0.000 5.845) 5.870 6.186 ( 0.957 0.000 -5.563) 5.645 6.241 ( 2.497 0.000 2.869) 3.803 6.273 ( -6.196 0.000 -0.544) 6.220 6.391 ( -3.963 0.000 7.201) 8.219 6.519 ( 2.992 0.000 -6.692) 7.330 6.818 ( -6.761 0.000 9.175) 11.397 7.036 ( 9.981 0.000 -13.247) 16.587 7.480 ( -1.916 0.000 2.415) 3.083 7.521 ( 0.032 0.000 -1.959) 1.959 7.684 ( 4.982 0.000 2.652) 5.644 7.747 ( 0.282 0.000 -4.029) 4.039 14.281 ( -0.284 0.000 1.888) 1.909 14.307 ( 1.123 0.000 -1.001) 1.504 14.447 ( 1.618 0.000 2.454) 2.940 14.495 ( -1.701 0.000 -1.152) 2.055 14.511 ( -4.591 0.000 1.100) 4.721 14.549 ( 3.066 0.000 -3.729) 4.828 14.761 ( 4.628 0.000 4.770) 6.646 14.867 ( -2.929 0.000 -5.150) 5.925 15.283 ( 9.795 0.000 2.026) 10.002 15.332 ( -11.111 0.000 -1.839) 11.262 15.464 ( 2.725 0.000 8.269) 8.706 15.622 ( -2.456 0.000 -7.976) 8.346 16.302 ( -0.252 0.000 0.408) 0.480 16.311 ( 0.705 0.000 -0.513) 0.872 16.361 ( 0.107 0.000 0.644) 0.652 16.376 ( -0.235 0.000 -0.876) 0.907 ======================= Grid point 71 (34/52) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( -4.692 0.000 9.571) 10.660 0.554 ( 0.591 0.000 -1.271) 1.401 0.595 ( -3.944 0.000 7.201) 8.210 0.626 ( 3.266 0.000 1.652) 3.660 0.708 ( 1.547 0.000 -11.278) 11.384 0.843 ( -1.625 0.000 -6.942) 7.130 0.944 ( -2.454 0.000 -4.808) 5.398 1.013 ( -4.514 0.000 -1.604) 4.790 1.019 ( 2.289 0.000 -0.589) 2.363 1.063 ( 8.154 0.000 7.193) 10.873 1.084 ( 6.176 0.000 -6.593) 9.034 1.117 ( -7.178 0.000 -0.383) 7.188 1.197 ( -4.770 0.000 5.095) 6.979 1.223 ( -2.545 0.000 -2.066) 3.279 1.261 ( -0.475 0.000 4.651) 4.675 1.297 ( -1.157 0.000 1.013) 1.538 1.393 ( 4.413 0.000 -2.104) 4.889 1.408 ( 2.345 0.000 -2.163) 3.190 1.470 ( -4.376 0.000 4.064) 5.972 1.488 ( -1.699 0.000 -0.545) 1.785 1.504 ( -0.999 0.000 -1.274) 1.619 1.505 ( 1.661 0.000 1.208) 2.054 1.547 ( 2.608 0.000 3.690) 4.519 1.547 ( 1.888 0.000 1.261) 2.270 1.583 ( 0.731 0.000 2.103) 2.227 1.610 ( 1.007 0.000 -1.359) 1.692 1.649 ( -1.459 0.000 -0.728) 1.631 1.671 ( 0.981 0.000 -0.813) 1.274 1.673 ( -1.549 0.000 -4.367) 4.634 1.732 ( 0.610 0.000 5.584) 5.617 1.748 ( -2.051 0.000 1.289) 2.422 1.780 ( -3.075 0.000 -4.071) 5.102 1.814 ( 1.074 0.000 -2.554) 2.770 1.839 ( -3.112 0.000 -1.897) 3.645 1.864 ( 4.881 0.000 -4.284) 6.495 1.929 ( -4.873 0.000 3.737) 6.141 2.039 ( -2.918 0.000 -1.557) 3.307 2.066 ( -5.520 0.000 0.095) 5.521 2.099 ( 2.741 0.000 5.496) 6.141 2.113 ( -1.864 0.000 -0.448) 1.917 2.137 ( 4.430 0.000 -1.966) 4.846 2.180 ( 3.397 0.000 1.186) 3.598 2.256 ( -3.977 0.000 0.829) 4.063 2.278 ( 0.100 0.000 -1.665) 1.668 2.301 ( -2.162 0.000 1.115) 2.432 2.390 ( -0.102 0.000 0.083) 0.132 2.411 ( -0.676 0.000 -4.568) 4.617 2.459 ( 5.939 0.000 1.048) 6.031 2.548 ( -0.405 0.000 -0.371) 0.550 2.560 ( -2.039 0.000 0.111) 2.042 2.653 ( -0.932 0.000 -1.358) 1.647 2.710 ( -0.086 0.000 2.609) 2.611 2.721 ( -1.143 0.000 -3.589) 3.766 2.762 ( 1.869 0.000 3.567) 4.027 2.785 ( 0.279 0.000 -3.189) 3.201 2.813 ( 1.437 0.000 -2.147) 2.584 2.925 ( -2.576 0.000 1.674) 3.072 2.988 ( 0.849 0.000 0.113) 0.856 3.065 ( -4.521 0.000 -2.411) 5.124 3.120 ( -0.764 0.000 3.948) 4.021 3.266 ( 2.732 0.000 -4.478) 5.245 3.305 ( 1.781 0.000 0.842) 1.970 3.337 ( -1.520 0.000 1.623) 2.224 3.354 ( -3.401 0.000 -0.786) 3.491 3.509 ( -4.317 0.000 1.031) 4.438 3.596 ( -0.747 0.000 -1.782) 1.932 3.730 ( 4.737 0.000 1.737) 5.046 3.750 ( 5.685 0.000 -1.399) 5.854 3.957 ( -2.268 0.000 3.750) 4.382 4.057 ( 1.342 0.000 -3.824) 4.053 4.283 ( 0.585 0.000 -3.903) 3.947 4.312 ( 1.586 0.000 2.293) 2.788 5.157 ( -1.590 0.000 4.127) 4.422 5.330 ( 5.856 0.000 -2.137) 6.234 5.346 ( -2.342 0.000 3.054) 3.848 5.450 ( 0.065 0.000 -5.025) 5.025 5.613 ( -3.360 0.000 7.291) 8.028 5.690 ( -0.438 0.000 -3.292) 3.321 5.755 ( 2.216 0.000 3.281) 3.959 5.878 ( 2.991 0.000 -0.326) 3.008 6.099 ( -1.508 0.000 6.859) 7.023 6.188 ( 2.992 0.000 -2.998) 4.236 6.227 ( 2.432 0.000 -1.294) 2.754 6.341 ( 3.197 0.000 9.902) 10.405 6.417 ( 2.254 0.000 5.149) 5.621 6.539 ( 4.356 0.000 -7.310) 8.510 6.700 ( -12.720 0.000 6.556) 14.310 7.029 ( -0.429 0.000 -13.054) 13.061 7.500 ( 2.171 0.000 2.384) 3.224 7.508 ( -0.564 0.000 -0.866) 1.034 7.710 ( -0.172 0.000 -6.495) 6.498 7.736 ( 0.790 0.000 -0.950) 1.236 14.276 ( -1.233 0.000 0.710) 1.423 14.314 ( 0.831 0.000 -2.073) 2.233 14.423 ( -2.960 0.000 -1.821) 3.475 14.435 ( -3.348 0.000 2.640) 4.264 14.526 ( 3.185 0.000 3.087) 4.435 14.621 ( 4.070 0.000 -2.923) 5.011 14.727 ( -6.733 0.000 -5.339) 8.593 14.822 ( -0.807 0.000 3.373) 3.468 15.158 ( -6.481 0.000 -1.099) 6.574 15.418 ( 1.586 0.000 1.180) 1.976 15.571 ( 2.715 0.000 9.714) 10.086 15.601 ( 6.707 0.000 -7.389) 9.979 16.295 ( -0.621 0.000 0.150) 0.639 16.312 ( 0.039 0.000 -0.937) 0.937 16.375 ( 0.625 0.000 0.933) 1.123 16.375 ( 0.717 0.000 -0.675) 0.985 ======================= Grid point 72 (35/52) ======================= q-point: ( 0.40 0.00 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( -8.469 0.000 8.477) 11.983 0.513 ( -0.993 0.000 -7.241) 7.309 0.584 ( 1.239 0.000 -3.658) 3.862 0.676 ( -7.674 0.000 -5.383) 9.374 0.704 ( 2.700 0.000 -0.197) 2.707 0.785 ( 8.738 0.000 5.706) 10.436 0.893 ( -1.186 0.000 -7.739) 7.829 0.951 ( -9.003 0.000 -0.290) 9.007 0.967 ( -0.033 0.000 0.537) 0.538 1.061 ( 1.510 0.000 -1.688) 2.265 1.090 ( -1.379 0.000 0.521) 1.474 1.160 ( 4.145 0.000 -2.847) 5.028 1.198 ( -0.203 0.000 -1.235) 1.252 1.249 ( 0.343 0.000 2.351) 2.376 1.259 ( -0.581 0.000 0.952) 1.116 1.266 ( -1.116 0.000 2.420) 2.665 1.371 ( -10.250 0.000 0.711) 10.274 1.424 ( 0.892 0.000 -5.240) 5.315 1.443 ( -1.882 0.000 1.052) 2.156 1.456 ( 2.274 0.000 -1.502) 2.725 1.511 ( 4.007 0.000 1.751) 4.373 1.555 ( 2.556 0.000 1.026) 2.754 1.567 ( -2.265 0.000 1.021) 2.485 1.586 ( -0.388 0.000 2.504) 2.534 1.601 ( 1.335 0.000 1.788) 2.231 1.606 ( 1.084 0.000 -2.110) 2.372 1.629 ( -5.921 0.000 0.977) 6.001 1.654 ( -0.320 0.000 -1.240) 1.280 1.664 ( 4.420 0.000 3.640) 5.726 1.703 ( 2.306 0.000 0.229) 2.317 1.751 ( 0.419 0.000 -4.257) 4.278 1.788 ( -1.653 0.000 2.906) 3.344 1.840 ( 2.451 0.000 1.525) 2.887 1.854 ( 3.121 0.000 -2.060) 3.739 1.888 ( 0.832 0.000 -0.793) 1.149 1.918 ( 2.222 0.000 -3.180) 3.879 1.952 ( -3.987 0.000 2.766) 4.853 1.983 ( -0.748 0.000 -1.603) 1.769 2.109 ( -0.900 0.000 2.063) 2.251 2.136 ( -1.735 0.000 3.772) 4.152 2.191 ( 3.148 0.000 -1.896) 3.675 2.205 ( -3.357 0.000 2.987) 4.494 2.254 ( 3.436 0.000 -1.185) 3.635 2.261 ( -0.513 0.000 -0.347) 0.619 2.284 ( -0.215 0.000 -0.113) 0.243 2.352 ( -2.407 0.000 -2.751) 3.655 2.385 ( -0.094 0.000 -1.307) 1.310 2.457 ( -4.618 0.000 -6.211) 7.740 2.545 ( -0.300 0.000 1.267) 1.302 2.549 ( 3.099 0.000 0.994) 3.254 2.652 ( -0.343 0.000 0.316) 0.466 2.711 ( -1.058 0.000 0.334) 1.109 2.725 ( 2.380 0.000 1.382) 2.752 2.786 ( -0.995 0.000 -0.311) 1.042 2.787 ( 1.776 0.000 -2.338) 2.937 2.805 ( -0.041 0.000 -1.573) 1.574 2.892 ( -1.893 0.000 1.775) 2.595 2.954 ( -3.627 0.000 -1.189) 3.817 3.033 ( 2.193 0.000 -0.040) 2.194 3.103 ( -2.657 0.000 0.548) 2.713 3.279 ( -2.728 0.000 0.768) 2.834 3.280 ( 1.403 0.000 -3.001) 3.313 3.342 ( 2.095 0.000 0.215) 2.106 3.361 ( 0.157 0.000 0.846) 0.860 3.487 ( 0.618 0.000 1.890) 1.989 3.570 ( -1.078 0.000 -2.512) 2.734 3.792 ( 0.546 0.000 2.047) 2.118 3.809 ( 2.397 0.000 -1.199) 2.681 3.955 ( -0.813 0.000 3.708) 3.796 4.044 ( 0.446 0.000 -4.082) 4.106 4.303 ( 3.878 0.000 -2.778) 4.770 4.321 ( -1.837 0.000 0.845) 2.022 5.171 ( -1.100 0.000 6.522) 6.614 5.357 ( 1.847 0.000 1.031) 2.115 5.358 ( 0.299 0.000 -7.159) 7.166 5.412 ( -1.011 0.000 -1.845) 2.104 5.616 ( -1.761 0.000 5.032) 5.331 5.677 ( 1.451 0.000 -3.067) 3.393 5.820 ( 3.221 0.000 1.981) 3.781 5.895 ( -0.006 0.000 -1.092) 1.092 6.132 ( -0.513 0.000 8.626) 8.641 6.227 ( 1.152 0.000 2.835) 3.060 6.345 ( 10.666 0.000 -2.538) 10.964 6.434 ( -4.239 0.000 14.300) 14.915 6.484 ( -9.594 0.000 6.401) 11.533 6.549 ( 5.742 0.000 0.286) 5.749 6.566 ( 5.227 0.000 -8.453) 9.938 6.885 ( -6.078 0.000 -11.282) 12.815 7.484 ( -2.068 0.000 0.379) 2.103 7.546 ( 2.039 0.000 -2.281) 3.059 7.685 ( 2.385 0.000 -4.646) 5.223 7.715 ( -2.200 0.000 -0.896) 2.375 14.258 ( -1.205 0.000 1.011) 1.573 14.305 ( 0.295 0.000 -3.300) 3.314 14.391 ( -0.160 0.000 0.082) 0.180 14.408 ( -1.115 0.000 0.292) 1.153 14.590 ( -1.068 0.000 1.848) 2.134 14.597 ( -3.076 0.000 -2.766) 4.136 14.626 ( 0.162 0.000 0.943) 0.957 14.818 ( 0.761 0.000 -5.440) 5.493 15.126 ( 0.443 0.000 6.871) 6.885 15.370 ( -3.573 0.000 -5.317) 6.406 15.654 ( -1.112 0.000 8.979) 9.047 15.710 ( 8.080 0.000 -3.306) 8.730 16.288 ( -0.234 0.000 0.236) 0.333 16.304 ( -0.172 0.000 -0.976) 0.991 16.387 ( -0.055 0.000 0.759) 0.761 16.387 ( 0.940 0.000 -0.367) 1.009 ======================= Grid point 74 (36/52) ======================= q-point: (-0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( -6.162 0.000 9.589) 11.398 0.397 ( -8.476 0.000 5.615) 10.167 0.634 ( 6.542 0.000 -9.013) 11.137 0.646 ( 6.816 0.000 0.817) 6.864 0.764 ( 3.032 0.000 1.948) 3.604 0.829 ( -0.117 0.000 -8.181) 8.182 0.835 ( -3.853 0.000 -0.086) 3.854 0.913 ( 3.089 0.000 1.613) 3.485 1.023 ( 1.425 0.000 6.249) 6.409 1.029 ( -3.150 0.000 -4.457) 5.458 1.068 ( -10.168 0.000 5.242) 11.440 1.125 ( -1.174 0.000 -2.777) 3.015 1.140 ( -2.045 0.000 4.466) 4.912 1.252 ( -0.145 0.000 3.330) 3.333 1.253 ( 3.469 0.000 1.727) 3.875 1.286 ( 1.634 0.000 -0.228) 1.650 1.323 ( -0.398 0.000 -0.677) 0.786 1.407 ( 1.633 0.000 -2.571) 3.046 1.421 ( -2.111 0.000 2.220) 3.063 1.487 ( 2.459 0.000 -2.673) 3.631 1.512 ( -3.603 0.000 2.600) 4.443 1.540 ( -2.957 0.000 2.244) 3.712 1.557 ( -2.055 0.000 0.064) 2.056 1.562 ( 1.429 0.000 -1.560) 2.116 1.617 ( 1.823 0.000 -1.512) 2.368 1.633 ( 0.449 0.000 2.125) 2.172 1.662 ( 0.977 0.000 3.675) 3.803 1.688 ( -1.389 0.000 -3.699) 3.952 1.705 ( 2.141 0.000 0.169) 2.147 1.724 ( 0.279 0.000 -3.445) 3.456 1.736 ( 3.418 0.000 -3.524) 4.910 1.809 ( 6.866 0.000 0.700) 6.902 1.843 ( -2.024 0.000 -1.329) 2.421 1.849 ( -0.971 0.000 -3.706) 3.831 1.921 ( 3.034 0.000 1.546) 3.405 1.957 ( 6.619 0.000 -4.218) 7.848 1.975 ( 0.166 0.000 -2.928) 2.933 1.978 ( -0.561 0.000 -1.802) 1.888 2.107 ( -3.838 0.000 3.813) 5.410 2.125 ( 1.360 0.000 5.046) 5.226 2.176 ( -2.837 0.000 3.772) 4.720 2.208 ( -0.089 0.000 -0.825) 0.830 2.233 ( -1.104 0.000 -3.690) 3.851 2.270 ( 0.236 0.000 -1.295) 1.316 2.323 ( -0.938 0.000 -3.359) 3.487 2.328 ( 5.312 0.000 6.079) 8.072 2.369 ( -0.207 0.000 -2.786) 2.794 2.393 ( 1.820 0.000 -2.364) 2.983 2.547 ( -0.721 0.000 0.822) 1.093 2.576 ( 0.650 0.000 -1.896) 2.004 2.672 ( -2.309 0.000 -1.432) 2.717 2.678 ( 1.784 0.000 3.431) 3.867 2.762 ( -3.125 0.000 -2.328) 3.897 2.765 ( -1.453 0.000 -0.287) 1.481 2.776 ( 1.439 0.000 2.383) 2.784 2.801 ( 1.650 0.000 -1.837) 2.469 2.904 ( 1.320 0.000 3.378) 3.627 2.919 ( 0.241 0.000 -0.560) 0.610 3.048 ( -3.172 0.000 -1.180) 3.384 3.094 ( 4.043 0.000 1.225) 4.225 3.235 ( -3.215 0.000 1.352) 3.488 3.299 ( 2.698 0.000 -1.162) 2.937 3.352 ( -0.662 0.000 -0.382) 0.765 3.378 ( 1.529 0.000 -1.246) 1.972 3.526 ( 1.682 0.000 2.189) 2.761 3.531 ( -0.752 0.000 -2.952) 3.046 3.780 ( -3.047 0.000 1.844) 3.562 3.819 ( -0.662 0.000 -0.795) 1.034 3.972 ( -0.320 0.000 3.626) 3.640 4.030 ( 1.239 0.000 -4.202) 4.381 4.270 ( -4.005 0.000 0.523) 4.039 4.351 ( 3.016 0.000 -2.289) 3.786 5.208 ( -0.330 0.000 8.298) 8.304 5.291 ( -1.795 0.000 -6.513) 6.756 5.387 ( -0.308 0.000 -1.725) 1.752 5.394 ( 0.884 0.000 0.033) 0.885 5.612 ( -1.983 0.000 4.165) 4.613 5.688 ( 1.856 0.000 -2.791) 3.351 5.883 ( 0.971 0.000 -4.642) 4.742 5.888 ( 3.931 0.000 -0.178) 3.935 6.173 ( -3.243 0.000 8.812) 9.390 6.244 ( 0.140 0.000 -1.827) 1.832 6.266 ( -10.809 0.000 4.854) 11.849 6.454 ( -0.133 0.000 3.069) 3.072 6.504 ( 0.271 0.000 1.974) 1.992 6.653 ( 7.727 0.000 -8.796) 11.708 6.695 ( 5.584 0.000 7.983) 9.743 6.712 ( 0.803 0.000 -13.057) 13.082 7.451 ( -2.898 0.000 4.645) 5.474 7.541 ( 0.355 0.000 -4.006) 4.022 7.659 ( -3.658 0.000 -0.402) 3.680 7.719 ( 3.055 0.000 -1.823) 3.557 14.254 ( -0.471 0.000 2.014) 2.068 14.292 ( 0.566 0.000 -2.505) 2.569 14.399 ( 0.320 0.000 -0.806) 0.867 14.408 ( 1.828 0.000 -0.131) 1.833 14.559 ( 0.152 0.000 1.387) 1.395 14.575 ( 1.175 0.000 0.097) 1.179 14.685 ( 1.026 0.000 7.431) 7.502 14.754 ( -2.150 0.000 -9.020) 9.273 15.231 ( 4.154 0.000 9.444) 10.317 15.266 ( -3.081 0.000 -7.106) 7.745 15.637 ( -6.212 0.000 5.072) 8.020 15.793 ( 4.125 0.000 -5.707) 7.042 16.290 ( 0.184 0.000 0.456) 0.492 16.297 ( 0.071 0.000 -0.654) 0.658 16.381 ( -1.003 0.000 0.385) 1.075 16.396 ( 0.231 0.000 -0.338) 0.409 ======================= Grid point 75 (37/52) ======================= q-point: (-0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.362 ( -1.367 0.000 12.179) 12.255 0.414 ( 1.721 0.000 15.446) 15.542 0.694 ( 4.774 0.000 -7.589) 8.966 0.713 ( -3.218 0.000 4.009) 5.141 0.777 ( 0.600 0.000 -7.458) 7.482 0.793 ( 0.981 0.000 -4.054) 4.171 0.834 ( -11.676 0.000 8.520) 14.453 0.879 ( 6.019 0.000 1.320) 6.162 0.973 ( 3.135 0.000 -0.571) 3.187 1.021 ( 1.467 0.000 10.274) 10.378 1.076 ( 0.705 0.000 1.674) 1.817 1.114 ( 0.556 0.000 -0.935) 1.088 1.206 ( 2.176 0.000 0.939) 2.370 1.280 ( 0.080 0.000 -1.055) 1.058 1.299 ( 2.171 0.000 -3.275) 3.929 1.312 ( 2.373 0.000 -0.962) 2.561 1.338 ( 2.214 0.000 6.004) 6.400 1.371 ( -4.269 0.000 1.270) 4.454 1.454 ( 0.969 0.000 2.337) 2.530 1.487 ( -3.680 0.000 -1.593) 4.010 1.488 ( -0.799 0.000 2.308) 2.443 1.522 ( 2.874 0.000 -2.324) 3.696 1.542 ( 0.960 0.000 5.404) 5.488 1.570 ( 0.453 0.000 -1.748) 1.806 1.600 ( -5.578 0.000 -0.912) 5.652 1.622 ( -0.730 0.000 -2.050) 2.176 1.645 ( -1.675 0.000 3.379) 3.771 1.668 ( 0.694 0.000 -3.816) 3.879 1.713 ( 2.529 0.000 -2.641) 3.656 1.721 ( 1.424 0.000 0.564) 1.532 1.786 ( -2.616 0.000 -0.536) 2.670 1.809 ( -1.380 0.000 -3.028) 3.328 1.858 ( 6.474 0.000 -2.542) 6.955 1.859 ( 1.200 0.000 -5.621) 5.748 1.889 ( -2.016 0.000 -10.306) 10.501 1.977 ( 3.117 0.000 3.225) 4.485 2.006 ( 5.240 0.000 -4.299) 6.778 2.059 ( 1.710 0.000 2.774) 3.259 2.073 ( -1.511 0.000 2.956) 3.319 2.156 ( -0.171 0.000 -1.231) 1.243 2.161 ( 1.761 0.000 -2.066) 2.714 2.199 ( -2.135 0.000 1.144) 2.422 2.226 ( -0.111 0.000 3.340) 3.342 2.245 ( -0.962 0.000 -1.371) 1.675 2.322 ( 2.697 0.000 -1.179) 2.944 2.344 ( -1.431 0.000 0.509) 1.519 2.424 ( 2.364 0.000 -1.821) 2.984 2.469 ( 1.337 0.000 2.727) 3.037 2.536 ( 3.308 0.000 0.521) 3.349 2.561 ( -0.814 0.000 -1.685) 1.872 2.650 ( -0.438 0.000 0.622) 0.760 2.670 ( -4.122 0.000 -0.905) 4.220 2.722 ( 0.234 0.000 2.589) 2.600 2.747 ( -0.879 0.000 1.083) 1.395 2.796 ( 0.121 0.000 -0.340) 0.361 2.817 ( 1.403 0.000 -2.414) 2.792 2.939 ( 1.735 0.000 0.233) 1.751 2.964 ( 0.496 0.000 4.261) 4.290 3.004 ( 0.042 0.000 1.518) 1.519 3.161 ( 1.694 0.000 -0.467) 1.757 3.202 ( -0.359 0.000 2.155) 2.185 3.335 ( -0.662 0.000 -2.260) 2.355 3.349 ( 0.672 0.000 0.005) 0.672 3.376 ( 2.941 0.000 -2.325) 3.749 3.538 ( 3.949 0.000 -2.106) 4.476 3.564 ( 1.306 0.000 1.673) 2.122 3.723 ( -4.832 0.000 1.513) 5.063 3.761 ( -5.363 0.000 -1.369) 5.535 3.985 ( -1.178 0.000 3.761) 3.941 4.033 ( 2.311 0.000 -4.195) 4.790 4.225 ( -1.291 0.000 2.029) 2.405 4.361 ( 0.126 0.000 -3.099) 3.102 5.232 ( -0.387 0.000 -4.093) 4.111 5.248 ( -2.297 0.000 6.822) 7.198 5.365 ( -3.883 0.000 2.744) 4.754 5.395 ( 2.894 0.000 -2.051) 3.547 5.625 ( 0.714 0.000 4.002) 4.065 5.702 ( 1.727 0.000 -2.530) 3.064 5.865 ( 1.636 0.000 -8.022) 8.187 5.921 ( -1.757 0.000 -4.217) 4.569 6.081 ( -7.891 0.000 6.664) 10.328 6.217 ( -0.124 0.000 -5.222) 5.224 6.222 ( -0.960 0.000 1.520) 1.798 6.403 ( -7.418 0.000 1.521) 7.572 6.458 ( -5.555 0.000 -0.209) 5.559 6.544 ( -1.374 0.000 -8.399) 8.510 6.810 ( 0.201 0.000 9.866) 9.868 6.885 ( 16.149 0.000 -11.555) 19.858 7.491 ( 3.174 0.000 5.797) 6.609 7.513 ( -1.642 0.000 -1.210) 2.039 7.607 ( -1.784 0.000 2.643) 3.189 7.749 ( 1.814 0.000 -2.175) 2.833 14.266 ( 0.023 0.000 2.652) 2.652 14.294 ( 1.097 0.000 -1.340) 1.732 14.410 ( 1.537 0.000 -0.394) 1.587 14.449 ( 3.171 0.000 0.191) 3.176 14.582 ( -2.890 0.000 1.073) 3.083 14.603 ( -0.079 0.000 1.060) 1.063 14.667 ( 1.242 0.000 -4.782) 4.941 14.800 ( 7.584 0.000 6.244) 9.824 15.198 ( 0.732 0.000 -5.116) 5.168 15.359 ( 3.682 0.000 8.163) 8.955 15.518 ( -9.864 0.000 1.464) 9.972 15.749 ( -3.407 0.000 -9.274) 9.880 16.298 ( 0.236 0.000 0.547) 0.595 16.300 ( 0.675 0.000 -0.355) 0.763 16.365 ( -0.886 0.000 0.439) 0.988 16.390 ( -0.534 0.000 -0.664) 0.853 ======================= Grid point 76 (38/52) ======================= q-point: ( 0.00 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( -1.745 4.081 11.310) 12.150 0.573 ( 1.281 9.383 9.180) 13.189 0.716 ( -5.356 5.047 6.336) 9.711 0.759 ( -0.795 8.280 -8.346) 11.783 0.777 ( 2.383 3.273 -9.431) 10.263 0.854 ( 4.731 3.450 -7.441) 9.469 0.887 ( 0.384 5.429 10.691) 11.997 1.034 ( 2.004 4.697 3.016) 5.931 1.066 ( 2.551 -0.865 1.635) 3.151 1.076 ( 1.513 0.506 -1.997) 2.556 1.092 ( -0.451 3.875 -1.185) 4.077 1.144 ( -4.501 -1.603 -3.116) 5.704 1.211 ( 2.014 0.934 4.813) 5.301 1.252 ( -0.200 -0.069 2.692) 2.700 1.276 ( -0.654 0.763 -0.245) 1.034 1.304 ( -2.673 0.345 0.125) 2.698 1.375 ( 1.576 0.591 -1.851) 2.501 1.393 ( -2.449 -0.367 -3.275) 4.106 1.457 ( 1.510 -1.949 2.170) 3.285 1.473 ( -1.570 -2.070 3.500) 4.359 1.497 ( 1.230 3.004 -0.219) 3.253 1.510 ( -0.500 -0.443 -0.310) 0.737 1.526 ( 1.478 1.074 -0.566) 1.913 1.553 ( -3.433 0.192 -0.327) 3.453 1.602 ( 2.993 0.823 1.408) 3.408 1.622 ( -3.878 -0.471 -0.472) 3.935 1.640 ( -0.301 2.177 3.561) 4.184 1.682 ( 3.432 1.639 0.044) 3.803 1.716 ( 3.981 -2.012 -3.189) 5.483 1.726 ( -1.968 -0.007 -1.108) 2.258 1.754 ( -0.739 1.406 0.650) 1.716 1.809 ( 0.302 0.924 -1.999) 2.223 1.833 ( 1.578 1.521 -4.488) 4.995 1.874 ( 0.118 2.911 -6.300) 6.941 1.963 ( 1.051 -0.351 3.024) 3.220 1.966 ( -0.329 -1.783 3.573) 4.007 2.005 ( -5.648 0.475 -0.045) 5.668 2.038 ( 1.559 -3.034 -2.705) 4.353 2.078 ( 0.802 -1.107 0.750) 1.560 2.092 ( -0.291 -1.691 1.471) 2.261 2.136 ( -1.690 -0.032 -2.390) 2.927 2.174 ( -0.966 -1.451 -4.053) 4.411 2.275 ( -2.024 -2.080 2.905) 4.106 2.293 ( 1.278 -1.154 2.234) 2.821 2.313 ( 4.469 1.539 0.063) 4.727 2.360 ( -0.896 0.023 -2.023) 2.213 2.412 ( 0.878 -0.316 -2.046) 2.249 2.416 ( -1.299 -0.905 -1.836) 2.425 2.526 ( 0.099 -1.557 0.778) 1.743 2.550 ( -0.222 -2.015 -1.911) 2.786 2.654 ( 0.825 -1.082 3.557) 3.808 2.690 ( 2.768 -0.295 4.176) 5.019 2.706 ( -2.374 -0.462 0.452) 2.460 2.741 ( 0.475 -1.670 -0.835) 1.927 2.766 ( 1.445 -1.692 -0.715) 2.337 2.806 ( -0.547 -0.003 -5.246) 5.274 2.962 ( -2.148 0.765 1.851) 2.937 2.976 ( 0.893 0.687 0.409) 1.198 3.062 ( 2.061 -0.947 4.730) 5.246 3.114 ( -2.700 -2.470 -0.585) 3.706 3.239 ( 1.854 0.207 2.574) 3.179 3.302 ( 0.532 0.327 -3.246) 3.306 3.362 ( -2.231 0.220 1.046) 2.473 3.407 ( 1.130 -0.199 -3.124) 3.328 3.601 ( -3.082 1.461 2.422) 4.183 3.645 ( 4.207 1.249 -2.010) 4.827 3.669 ( -0.269 1.994 1.215) 2.351 3.700 ( -0.994 3.750 -2.115) 4.418 3.934 ( -1.910 -3.964 2.653) 5.139 3.974 ( 1.144 -6.333 -1.270) 6.559 4.208 ( 2.376 -5.218 0.948) 5.812 4.246 ( -1.067 -7.459 -2.966) 8.097 5.181 ( -2.257 -0.896 2.629) 3.579 5.218 ( 1.143 -1.746 -1.226) 2.421 5.365 ( -1.086 -1.439 2.881) 3.399 5.404 ( 1.201 -3.481 -1.159) 3.860 5.575 ( 0.490 -2.661 3.859) 4.713 5.628 ( -0.850 -2.497 -1.042) 2.836 5.858 ( 4.019 -2.311 1.411) 4.846 5.878 ( -7.395 0.674 -0.265) 7.431 6.040 ( 4.339 0.685 -0.162) 4.396 6.054 ( -2.669 -10.143 -2.248) 10.727 6.221 ( 4.289 -2.553 0.898) 5.071 6.231 ( -7.790 5.365 -1.673) 9.606 6.538 ( -4.404 9.786 6.577) 12.586 6.665 ( 0.523 10.747 -4.997) 11.863 6.933 ( -4.664 8.315 2.320) 9.812 7.047 ( 7.863 2.181 -9.056) 12.190 7.367 ( 1.630 -8.320 5.283) 9.990 7.450 ( -1.050 -5.741 -3.548) 6.830 7.739 ( 4.581 1.877 1.192) 5.092 7.762 ( -0.778 0.497 -1.467) 1.733 14.295 ( -0.657 1.259 2.437) 2.820 14.337 ( 1.244 2.289 -2.345) 3.505 14.454 ( -0.344 0.324 2.604) 2.646 14.490 ( -1.150 -0.519 -0.380) 1.317 14.511 ( 1.217 1.016 1.394) 2.111 14.576 ( -0.715 2.050 -4.711) 5.188 14.763 ( 4.743 0.172 5.375) 7.171 14.876 ( -2.682 0.808 -5.347) 6.036 15.144 ( 3.853 -9.892 2.638) 10.938 15.226 ( -7.628 -8.418 -5.370) 12.566 15.542 ( 3.459 4.989 8.226) 10.223 15.668 ( -1.616 2.632 -5.112) 5.973 16.293 ( 0.121 -0.456 1.075) 1.174 16.312 ( 0.075 0.131 -1.031) 1.042 16.371 ( 0.434 0.620 0.520) 0.918 16.381 ( -0.341 0.093 -0.525) 0.633 ======================= Grid point 77 (39/52) ======================= q-point: ( 0.20 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( -3.922 4.927 8.118) 10.274 0.619 ( -1.164 6.134 1.490) 6.419 0.674 ( -2.271 5.560 1.142) 6.114 0.696 ( 1.049 6.539 -5.424) 8.560 0.761 ( 1.373 6.703 -0.947) 6.908 0.853 ( -5.241 0.729 -3.998) 6.632 0.958 ( 1.036 -0.100 -0.423) 1.124 1.033 ( 0.471 2.636 -4.185) 4.968 1.068 ( 0.580 4.526 -2.183) 5.059 1.076 ( 3.069 2.840 3.060) 5.181 1.101 ( 1.950 0.680 -1.208) 2.392 1.165 ( -0.136 1.452 3.508) 3.799 1.179 ( -4.229 -0.249 -1.008) 4.354 1.213 ( -3.498 1.644 1.554) 4.166 1.273 ( 0.606 -0.301 -0.333) 0.754 1.302 ( 0.689 -0.653 3.557) 3.682 1.364 ( -0.613 -0.486 -1.369) 1.576 1.422 ( -3.299 -0.634 -0.524) 3.400 1.444 ( 4.146 -0.172 2.550) 4.870 1.467 ( -0.157 0.006 3.342) 3.346 1.495 ( -2.281 -0.503 -0.231) 2.347 1.535 ( 0.751 0.308 0.429) 0.919 1.548 ( 0.723 1.168 -0.123) 1.379 1.557 ( 3.047 -0.406 -1.259) 3.322 1.570 ( 0.055 -0.516 1.226) 1.331 1.629 ( -0.328 0.230 -0.667) 0.778 1.656 ( -2.018 1.858 -2.055) 3.427 1.671 ( -0.937 1.302 -1.802) 2.413 1.693 ( 1.804 1.500 -1.668) 2.879 1.750 ( 0.368 0.588 -0.586) 0.909 1.782 ( 2.173 2.103 3.545) 4.659 1.800 ( -2.252 0.269 -1.309) 2.619 1.819 ( 0.177 1.959 -3.549) 4.057 1.858 ( 3.272 1.429 -3.849) 5.251 1.884 ( -5.169 2.439 1.887) 6.019 1.927 ( -2.955 0.482 1.553) 3.373 2.021 ( -2.489 -2.475 -2.075) 4.077 2.044 ( 0.380 -1.443 2.368) 2.799 2.074 ( -1.784 -1.217 0.419) 2.200 2.113 ( -1.545 -0.284 -0.948) 1.835 2.135 ( 1.856 -4.752 3.130) 5.985 2.147 ( 1.212 0.315 1.909) 2.283 2.246 ( -1.603 -0.984 0.512) 1.950 2.282 ( 0.158 0.775 -1.892) 2.051 2.306 ( -1.529 -0.149 1.083) 1.880 2.362 ( -0.521 -3.539 -4.259) 5.562 2.376 ( -1.446 -2.470 -0.290) 2.877 2.475 ( 4.866 1.160 -0.180) 5.005 2.520 ( -1.656 -2.147 1.200) 2.965 2.552 ( 0.585 -0.670 -1.681) 1.902 2.661 ( -1.425 0.463 -0.686) 1.648 2.683 ( -0.818 -1.546 2.461) 3.019 2.719 ( -0.189 -0.183 -1.396) 1.420 2.751 ( 1.386 -1.677 -1.313) 2.541 2.764 ( 0.912 -0.715 -1.527) 1.917 2.803 ( 1.324 -1.679 -0.944) 2.337 2.934 ( -2.600 0.868 2.199) 3.514 2.995 ( 0.481 0.752 0.556) 1.052 3.044 ( -3.916 -1.741 -1.061) 4.415 3.108 ( -0.272 -1.398 2.966) 3.290 3.276 ( 0.543 -0.339 1.169) 1.333 3.284 ( 0.207 -0.247 -4.312) 4.324 3.324 ( -2.436 -0.616 1.504) 2.928 3.391 ( 0.151 1.904 -0.608) 2.004 3.521 ( -4.629 1.015 1.249) 4.901 3.597 ( -2.276 -0.009 -1.052) 2.507 3.762 ( 4.745 2.775 0.780) 5.552 3.778 ( 6.022 2.735 -0.892) 6.674 3.923 ( -1.058 -2.888 2.781) 4.147 3.983 ( 0.495 -6.268 -0.895) 6.351 4.208 ( 0.499 -7.103 -2.536) 7.559 4.272 ( 2.916 -4.925 -0.588) 5.754 5.148 ( -1.358 -0.919 2.634) 3.103 5.307 ( 5.944 -2.177 -0.573) 6.355 5.348 ( -1.528 0.058 2.267) 2.735 5.405 ( -0.073 -4.260 -2.053) 4.730 5.598 ( 0.280 -0.909 -0.491) 1.070 5.644 ( 2.998 -5.196 1.970) 6.315 5.766 ( -5.336 5.112 -1.140) 7.477 5.940 ( -1.886 -0.504 -0.441) 2.002 5.989 ( 2.222 -10.576 4.277) 11.622 6.109 ( -0.075 -0.171 2.175) 2.183 6.200 ( 6.590 -0.335 1.085) 6.688 6.333 ( 6.743 0.045 2.151) 7.077 6.530 ( -3.327 9.212 10.166) 14.116 6.680 ( 3.982 9.850 -3.019) 11.045 6.801 ( -10.875 6.842 0.144) 12.849 7.045 ( -1.351 2.892 -7.577) 8.222 7.378 ( -0.353 -7.351 -1.676) 7.548 7.493 ( 5.420 -4.390 0.421) 6.988 7.712 ( -2.476 -0.133 -4.586) 5.214 7.776 ( 0.124 1.884 -1.651) 2.508 14.291 ( -1.205 1.396 1.619) 2.454 14.341 ( 1.035 2.223 -2.695) 3.643 14.419 ( -2.955 0.088 1.718) 3.419 14.468 ( -2.822 2.622 -1.082) 4.001 14.531 ( 3.163 0.520 1.960) 3.758 14.616 ( 3.494 -0.320 -2.327) 4.210 14.735 ( -6.718 0.531 -5.773) 8.873 14.824 ( -1.706 0.391 2.728) 3.241 15.058 ( -3.659 -7.967 1.220) 8.852 15.325 ( 6.876 -8.502 5.187) 12.103 15.564 ( -2.122 2.458 -1.878) 3.751 15.689 ( 4.914 3.782 -0.307) 6.208 16.292 ( -0.466 -0.097 0.232) 0.529 16.313 ( 0.233 0.070 -0.615) 0.662 16.362 ( -0.244 -0.574 -0.147) 0.641 16.394 ( 0.712 0.722 0.050) 1.015 ======================= Grid point 78 (40/52) ======================= q-point: ( 0.40 0.14 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( -6.578 8.166 6.035) 12.098 0.573 ( -2.282 4.803 -2.348) 5.812 0.639 ( 1.157 4.781 -7.332) 8.829 0.680 ( -3.143 2.752 -5.982) 7.296 0.784 ( 3.524 4.145 3.990) 6.746 0.826 ( 3.892 6.063 5.194) 8.882 0.941 ( -5.089 2.657 -0.984) 5.824 0.991 ( 1.661 3.689 -1.182) 4.215 1.026 ( -4.588 5.679 -3.252) 7.992 1.088 ( 0.395 2.582 0.239) 2.623 1.112 ( -0.598 1.164 0.309) 1.345 1.156 ( -2.481 -0.906 0.188) 2.648 1.180 ( 3.575 1.072 -2.861) 4.703 1.224 ( -1.992 -0.206 0.006) 2.003 1.272 ( 2.428 0.899 1.742) 3.121 1.319 ( -1.074 2.112 2.498) 3.443 1.346 ( -3.971 -1.761 -1.716) 4.671 1.403 ( 1.945 -3.067 3.378) 4.960 1.431 ( -2.999 0.593 -1.098) 3.249 1.465 ( 0.336 0.566 -0.046) 0.660 1.513 ( -0.388 -0.000 -1.531) 1.579 1.548 ( 0.589 -0.808 0.309) 1.046 1.573 ( -0.083 -0.349 1.115) 1.171 1.583 ( 0.861 -0.403 4.364) 4.466 1.598 ( 2.179 0.505 1.707) 2.814 1.624 ( 1.248 1.712 -2.592) 3.347 1.642 ( 1.924 1.484 0.260) 2.444 1.674 ( 4.476 1.252 -1.802) 4.985 1.704 ( -3.006 3.105 -0.960) 4.427 1.721 ( -2.419 1.704 1.910) 3.522 1.742 ( 0.010 -0.660 -3.672) 3.730 1.797 ( -1.282 0.845 -2.649) 3.062 1.825 ( -1.529 -0.502 2.583) 3.043 1.852 ( 1.446 -0.880 -1.544) 2.291 1.892 ( 1.412 0.373 -0.008) 1.460 1.931 ( 0.429 1.102 -2.639) 2.892 1.957 ( -1.622 0.995 1.263) 2.283 1.993 ( 0.619 0.069 0.625) 0.882 2.071 ( -1.542 -2.099 2.892) 3.892 2.110 ( 0.071 -2.394 -1.198) 2.678 2.170 ( -1.326 0.501 4.436) 4.657 2.197 ( 2.070 -4.707 2.444) 5.693 2.230 ( -0.263 -1.709 0.219) 1.743 2.283 ( -0.618 1.078 1.683) 2.092 2.296 ( 1.472 1.785 -3.350) 4.071 2.327 ( 0.096 -2.655 -3.608) 4.481 2.350 ( -1.323 -3.536 -1.208) 3.964 2.445 ( -3.780 -0.830 -5.161) 6.451 2.539 ( -0.365 -0.456 0.720) 0.927 2.561 ( 2.887 1.075 1.187) 3.301 2.633 ( -1.242 -1.237 -0.960) 1.998 2.689 ( -0.094 -1.767 0.641) 1.882 2.735 ( 1.749 0.998 1.121) 2.305 2.745 ( 1.312 -3.004 -3.522) 4.811 2.780 ( -1.103 -1.138 1.116) 1.938 2.802 ( 0.076 -0.955 -1.259) 1.582 2.910 ( -1.514 1.822 2.218) 3.246 2.959 ( -2.700 0.706 -0.519) 2.839 3.027 ( 0.689 -0.707 1.443) 1.749 3.097 ( -1.706 -0.670 -0.108) 1.836 3.252 ( -1.478 -1.989 0.773) 2.596 3.269 ( -0.632 -0.871 -1.307) 1.693 3.347 ( 3.689 0.889 -0.841) 3.887 3.390 ( -1.129 1.425 0.006) 1.818 3.493 ( 0.067 0.104 1.740) 1.744 3.556 ( -1.724 -1.322 -1.585) 2.689 3.820 ( 1.135 1.964 1.118) 2.529 3.840 ( 1.951 2.615 -0.824) 3.365 3.935 ( -0.041 -1.278 2.769) 3.050 3.979 ( -0.160 -5.095 -0.700) 5.145 4.231 ( 3.418 -7.071 -1.660) 8.028 4.285 ( -0.692 -4.275 -1.853) 4.710 5.165 ( -0.101 -1.117 4.969) 5.094 5.307 ( -1.636 -4.828 -3.176) 6.006 5.386 ( 2.336 1.838 -0.071) 2.974 5.413 ( 1.474 0.781 -0.283) 1.691 5.598 ( -0.220 -2.454 -0.025) 2.464 5.662 ( -3.451 1.550 -3.633) 5.245 5.730 ( 4.037 -5.511 2.924) 7.431 5.866 ( -2.943 -5.333 -3.483) 7.016 6.074 ( 0.633 -5.187 8.796) 10.231 6.175 ( 3.728 -3.006 3.848) 6.143 6.351 ( 6.750 0.231 3.888) 7.794 6.460 ( 6.210 0.312 1.947) 6.516 6.505 ( -7.565 6.930 5.756) 11.764 6.635 ( -3.279 7.628 -3.532) 9.023 6.747 ( 3.480 11.558 2.263) 12.281 6.935 ( -4.837 5.520 -6.603) 9.873 7.379 ( 1.512 -8.267 -0.396) 8.413 7.547 ( -0.564 -2.000 -4.353) 4.823 7.658 ( 1.843 -2.304 -3.024) 4.225 7.736 ( -2.994 1.137 -2.048) 3.802 14.281 ( -1.282 1.979 1.972) 3.074 14.337 ( 0.964 2.821 -3.294) 4.442 14.396 ( -0.939 0.414 1.616) 1.914 14.432 ( -0.649 1.930 -1.438) 2.493 14.576 ( -0.925 -0.402 -1.287) 1.636 14.615 ( -3.733 0.304 -3.794) 5.331 14.621 ( 1.001 0.360 3.421) 3.583 14.789 ( -0.513 -2.568 -4.921) 5.575 15.098 ( 3.314 -2.121 8.530) 9.394 15.371 ( -3.307 -0.682 -3.181) 4.639 15.578 ( 2.737 -4.285 6.097) 7.939 15.745 ( 2.551 0.975 -3.052) 4.095 16.289 ( -0.161 0.110 0.339) 0.391 16.305 ( -0.309 0.154 -0.851) 0.919 16.370 ( 0.869 -1.032 0.222) 1.367 16.395 ( -0.463 0.002 -0.373) 0.595 ======================= Grid point 80 (41/52) ======================= q-point: (-0.40 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( -6.176 6.978 8.223) 12.428 0.498 ( -4.581 10.023 4.060) 11.745 0.671 ( 5.984 5.062 -5.524) 9.588 0.694 ( 8.412 3.168 -6.138) 10.885 0.852 ( -1.364 2.742 -2.109) 3.719 0.859 ( 1.593 7.501 3.475) 8.419 0.927 ( -0.845 4.333 -1.407) 4.633 0.949 ( 1.425 5.087 0.409) 5.298 1.041 ( -5.332 1.861 -1.954) 5.976 1.051 ( 1.879 2.936 6.278) 7.181 1.069 ( -4.814 1.484 3.026) 5.877 1.146 ( 1.406 1.906 -1.568) 2.841 1.171 ( -3.427 2.253 1.169) 4.264 1.226 ( 1.085 -1.445 0.311) 1.833 1.263 ( -0.492 -0.248 -1.237) 1.354 1.286 ( 1.567 1.134 2.854) 3.447 1.366 ( 0.823 3.249 1.752) 3.782 1.406 ( 1.244 0.414 -0.583) 1.435 1.419 ( -1.944 0.082 1.207) 2.290 1.481 ( 0.769 -0.828 -2.784) 3.004 1.495 ( -0.254 -1.278 1.672) 2.120 1.530 ( -2.495 0.003 2.957) 3.869 1.572 ( 1.398 -1.078 -1.386) 2.244 1.606 ( -2.992 2.530 0.342) 3.933 1.616 ( -2.100 2.318 0.711) 3.208 1.640 ( 0.265 -2.240 -0.207) 2.265 1.663 ( 2.323 1.022 -0.366) 2.565 1.675 ( -0.879 -0.581 -0.608) 1.216 1.700 ( -1.037 -1.183 -2.052) 2.585 1.708 ( -2.526 0.974 -0.960) 2.872 1.751 ( 5.388 -1.881 -2.350) 6.172 1.793 ( 2.716 0.199 -0.273) 2.737 1.822 ( 3.599 0.379 0.348) 3.636 1.848 ( -1.297 -0.091 -1.576) 2.043 1.915 ( 4.323 -1.331 -2.799) 5.319 1.950 ( 4.502 -0.589 -1.004) 4.651 1.988 ( -1.511 -0.029 -1.374) 2.042 2.017 ( 2.140 2.457 -3.496) 4.779 2.060 ( -1.732 -1.750 3.765) 4.498 2.102 ( 0.155 -1.860 0.306) 1.891 2.163 ( -1.767 -0.316 5.078) 5.386 2.215 ( -2.209 -1.364 0.245) 2.608 2.245 ( 1.687 -2.012 1.946) 3.268 2.272 ( -1.044 1.264 -3.761) 4.103 2.308 ( 0.059 -0.241 -1.085) 1.113 2.321 ( -0.860 -4.273 -2.053) 4.818 2.338 ( 4.616 0.947 2.595) 5.379 2.390 ( 2.397 -0.830 -4.205) 4.911 2.540 ( -0.902 -0.969 1.622) 2.094 2.576 ( -0.134 0.259 -2.236) 2.255 2.634 ( -1.223 -1.831 1.466) 2.645 2.676 ( 1.311 -0.917 -0.743) 1.764 2.736 ( -2.699 -2.397 -0.893) 3.719 2.745 ( -1.481 -1.580 0.280) 2.184 2.782 ( 0.894 0.118 1.821) 2.032 2.802 ( 2.109 0.351 -2.376) 3.197 2.920 ( 0.717 1.523 3.139) 3.562 2.937 ( 0.349 1.644 -0.430) 1.735 3.043 ( -1.791 -0.676 1.312) 2.321 3.082 ( 2.027 -0.943 0.148) 2.240 3.228 ( -2.081 -0.586 1.519) 2.643 3.279 ( 2.445 -1.530 -0.931) 3.031 3.355 ( -1.623 0.201 -1.185) 2.020 3.397 ( 1.940 1.334 -1.016) 2.564 3.520 ( 0.737 -0.995 0.464) 1.322 3.528 ( 0.879 -0.435 -0.299) 1.025 3.815 ( -2.432 2.735 0.969) 3.786 3.847 ( -0.425 1.978 -0.834) 2.189 3.946 ( -0.883 -1.938 2.471) 3.262 3.972 ( 0.003 -4.200 -0.789) 4.274 4.233 ( -3.252 -4.133 -2.023) 5.635 4.277 ( 2.268 -7.380 -0.947) 7.778 5.185 ( -2.479 -2.415 5.270) 6.304 5.277 ( 1.825 -3.329 -3.193) 4.961 5.399 ( -1.752 1.713 -0.942) 2.625 5.418 ( 0.172 3.076 -0.517) 3.123 5.551 ( -4.220 -2.138 3.151) 5.684 5.669 ( 4.957 -2.529 -2.888) 6.270 5.764 ( -3.174 -7.251 0.673) 7.944 5.850 ( 5.203 -4.990 -2.932) 7.783 6.114 ( -4.062 -4.965 9.412) 11.390 6.207 ( -0.572 -5.091 -3.360) 6.127 6.286 ( -10.435 -0.110 4.475) 11.355 6.532 ( 0.134 6.412 0.809) 6.465 6.554 ( 0.395 8.655 2.821) 9.111 6.667 ( 14.901 0.754 -10.161) 18.052 6.781 ( -2.948 10.058 2.343) 10.739 6.873 ( 3.582 10.166 -2.190) 10.999 7.392 ( -4.277 -5.372 1.718) 7.079 7.479 ( 1.424 -5.962 -2.923) 6.791 7.660 ( -3.968 0.037 -1.679) 4.308 7.711 ( 3.456 -1.134 0.183) 3.641 14.277 ( -0.898 2.111 2.727) 3.564 14.334 ( 1.231 3.351 -3.481) 4.986 14.407 ( 0.901 0.677 1.172) 1.626 14.421 ( 0.541 0.901 -1.317) 1.685 14.559 ( -0.025 0.100 0.675) 0.683 14.570 ( 0.707 -0.590 0.124) 0.929 14.673 ( 0.364 -0.318 4.663) 4.688 14.744 ( 0.871 -1.045 -6.688) 6.825 15.236 ( 2.464 0.650 6.172) 6.677 15.259 ( -1.704 -0.570 -4.065) 4.445 15.614 ( -5.606 -2.234 5.444) 8.128 15.753 ( 2.401 -3.660 -5.388) 6.942 16.285 ( -0.572 -0.215 0.574) 0.838 16.304 ( 0.778 0.500 -0.603) 1.104 16.373 ( -1.157 -0.639 -0.046) 1.323 16.389 ( 0.634 -0.749 0.041) 0.982 ======================= Grid point 81 (42/52) ======================= q-point: (-0.20 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 0.495 5.370 11.298) 12.519 0.504 ( 0.061 10.742 8.665) 13.802 0.739 ( 6.168 4.008 -7.210) 10.299 0.787 ( -4.910 6.395 2.360) 8.401 0.810 ( 4.203 1.832 -4.157) 6.188 0.865 ( -1.875 6.328 -0.728) 6.640 0.888 ( -2.908 5.770 -0.038) 6.462 0.958 ( 0.285 4.439 -0.838) 4.527 0.995 ( 0.681 5.782 3.414) 6.749 1.041 ( 1.560 1.348 5.322) 5.707 1.116 ( 2.196 3.214 4.208) 5.732 1.123 ( 0.065 1.444 -0.260) 1.469 1.225 ( -0.208 -0.227 0.240) 0.390 1.247 ( 0.352 -1.395 0.507) 1.525 1.253 ( 2.915 -1.614 -2.278) 4.036 1.337 ( 0.485 0.800 0.781) 1.219 1.360 ( -2.106 1.628 0.201) 2.670 1.395 ( 2.653 1.308 1.003) 3.123 1.455 ( 0.102 -0.571 2.533) 2.599 1.478 ( -2.121 -0.587 -0.085) 2.202 1.501 ( 0.846 0.441 0.378) 1.026 1.519 ( 0.539 0.706 -1.124) 1.433 1.546 ( -2.392 0.596 2.314) 3.381 1.568 ( -1.624 -0.878 -0.479) 1.907 1.583 ( -1.738 -0.874 -0.626) 2.044 1.614 ( 0.649 0.824 0.306) 1.093 1.641 ( -1.980 -0.218 0.063) 1.993 1.673 ( 2.338 -2.381 -1.887) 3.834 1.682 ( -0.616 0.637 -0.837) 1.219 1.740 ( 2.210 0.731 -0.798) 2.461 1.762 ( -1.537 -0.347 0.970) 1.851 1.819 ( 1.574 -2.212 -4.460) 5.221 1.863 ( 2.822 1.297 1.953) 3.669 1.884 ( -3.491 2.307 -5.199) 6.674 1.909 ( 3.824 1.535 -4.766) 6.300 1.978 ( 1.400 -1.007 -0.059) 1.726 1.995 ( 3.001 -0.735 -2.518) 3.986 2.041 ( -0.511 -1.806 3.107) 3.630 2.061 ( 0.395 -0.486 -0.293) 0.691 2.125 ( 2.208 -0.826 -1.592) 2.844 2.170 ( -1.400 -1.204 -0.690) 1.971 2.190 ( 1.253 -0.343 2.529) 2.843 2.238 ( 0.071 0.718 -1.451) 1.620 2.258 ( -0.648 0.684 -0.242) 0.973 2.294 ( -0.891 -4.616 -0.502) 4.727 2.337 ( 3.489 1.034 -0.718) 3.709 2.405 ( 2.099 -2.347 -1.911) 3.683 2.469 ( 2.711 -0.286 2.257) 3.540 2.525 ( -1.874 -2.320 -0.119) 2.984 2.540 ( 0.251 0.332 -0.750) 0.858 2.629 ( 0.086 -1.754 2.831) 3.331 2.664 ( -2.861 -0.124 -1.208) 3.108 2.710 ( 0.958 -1.320 0.967) 1.897 2.729 ( -0.899 -1.459 1.181) 2.081 2.785 ( -0.954 -0.772 -0.422) 1.298 2.824 ( 1.620 0.522 -2.894) 3.357 2.952 ( 1.134 1.173 0.557) 1.724 2.973 ( 1.514 0.784 3.987) 4.336 3.011 ( -1.235 0.585 0.687) 1.530 3.130 ( 1.632 -3.053 0.444) 3.490 3.209 ( -1.365 0.646 3.098) 3.447 3.305 ( 0.647 -1.132 -1.396) 1.910 3.363 ( 4.519 -0.363 -2.254) 5.063 3.392 ( -1.147 1.546 -0.933) 2.139 3.549 ( 4.442 0.380 -1.790) 4.804 3.569 ( 2.196 0.351 1.760) 2.836 3.754 ( -5.406 2.712 0.782) 6.099 3.795 ( -4.996 3.275 -1.511) 6.162 3.943 ( -1.079 -3.836 2.263) 4.583 3.969 ( 0.273 -5.016 -0.904) 5.104 4.184 ( -0.640 -4.611 -0.328) 4.667 4.283 ( -0.594 -7.795 -1.690) 7.998 5.167 ( -0.936 -3.314 1.527) 3.767 5.290 ( -2.590 -0.550 0.378) 2.674 5.360 ( -2.332 -0.500 1.713) 2.936 5.390 ( 0.631 -0.507 -1.939) 2.101 5.544 ( -0.058 -1.911 3.904) 4.347 5.675 ( -3.569 -4.109 -0.521) 5.468 5.772 ( 5.335 -4.000 -0.938) 6.734 5.937 ( 6.066 -2.010 -1.495) 6.563 6.037 ( -9.566 -5.108 4.338) 11.679 6.143 ( -3.687 -7.178 -3.171) 8.670 6.195 ( -1.783 -3.419 -0.783) 3.935 6.404 ( -8.238 8.100 -5.970) 13.005 6.573 ( -2.322 10.413 3.139) 11.121 6.727 ( -3.428 11.763 -2.927) 12.597 6.884 ( 14.379 -0.097 -8.646) 16.779 6.946 ( 3.751 10.617 1.567) 11.369 7.326 ( -1.798 -9.782 3.350) 10.495 7.507 ( -2.140 -4.289 0.480) 4.817 7.635 ( 3.363 1.020 2.770) 4.475 7.758 ( 1.618 0.042 0.139) 1.624 14.285 ( -0.481 1.713 3.053) 3.534 14.333 ( 1.184 2.943 -2.954) 4.334 14.427 ( 1.276 1.450 -0.022) 1.931 14.448 ( 2.529 -0.357 1.177) 2.812 14.549 ( -2.810 -1.760 -0.056) 3.316 14.623 ( 1.840 0.742 3.607) 4.117 14.665 ( 1.266 0.178 -4.344) 4.528 14.809 ( 7.493 0.746 2.833) 8.046 15.139 ( -2.427 -4.372 -6.436) 8.150 15.386 ( 3.384 0.382 4.086) 5.319 15.473 ( -9.700 -2.274 1.256) 10.041 15.734 ( -1.894 -1.395 -3.068) 3.865 16.284 ( -0.030 -0.444 0.794) 0.910 16.314 ( 0.563 0.602 -0.484) 0.955 16.359 ( -0.071 -0.357 0.102) 0.378 16.394 ( -0.344 -0.066 0.046) 0.354 ======================= Grid point 82 (43/52) ======================= q-point: ( 0.00 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 0.500 4.515 7.467) 8.740 0.707 ( -0.861 4.668 6.967) 8.430 0.821 ( -1.967 3.190 -2.013) 4.254 0.877 ( -4.245 7.338 -0.190) 8.480 0.912 ( 1.761 4.159 -2.947) 5.393 0.927 ( -1.835 4.657 -4.345) 6.628 0.977 ( 1.581 3.969 1.096) 4.411 1.039 ( 2.156 0.082 -2.169) 3.059 1.089 ( 0.152 0.999 -0.427) 1.097 1.119 ( -0.483 2.649 0.650) 2.770 1.152 ( 0.232 3.193 1.701) 3.625 1.170 ( -2.046 2.195 -0.029) 3.001 1.237 ( -1.269 1.679 1.524) 2.599 1.263 ( 3.574 0.939 -0.352) 3.712 1.273 ( -1.027 -1.533 -0.892) 2.050 1.327 ( -0.734 1.938 -0.783) 2.215 1.383 ( -2.022 0.619 -1.300) 2.482 1.411 ( 2.989 -1.452 1.289) 3.564 1.426 ( 0.117 2.126 0.734) 2.252 1.449 ( -1.457 0.041 3.690) 3.968 1.513 ( 0.401 0.112 -2.323) 2.360 1.535 ( -0.856 -0.149 1.671) 1.884 1.545 ( -0.439 1.101 -0.417) 1.257 1.564 ( 1.439 1.220 -0.147) 1.892 1.593 ( 3.124 -0.993 -0.604) 3.333 1.615 ( -2.136 0.091 -0.651) 2.235 1.673 ( 0.346 0.085 1.233) 1.284 1.700 ( 2.660 1.275 -0.188) 2.956 1.702 ( 0.893 -0.146 0.012) 0.905 1.731 ( -0.170 0.077 -2.744) 2.750 1.812 ( 1.359 3.381 4.340) 5.667 1.828 ( 0.981 1.756 3.966) 4.447 1.847 ( -2.695 -1.029 -0.334) 2.904 1.906 ( 0.437 -3.775 1.599) 4.123 1.932 ( -0.124 1.925 -1.848) 2.671 1.957 ( -3.301 -3.412 -3.493) 5.894 1.982 ( 2.619 0.010 -0.097) 2.620 2.000 ( -0.590 -0.311 -1.089) 1.277 2.022 ( 0.115 -1.621 2.507) 2.988 2.085 ( -1.943 -0.520 -2.889) 3.520 2.119 ( 0.824 -0.111 -0.326) 0.893 2.158 ( -0.742 -2.244 -2.943) 3.774 2.197 ( -0.700 -3.307 1.800) 3.830 2.257 ( 0.918 -2.892 -2.473) 3.914 2.338 ( 1.512 0.005 -0.130) 1.518 2.347 ( -0.070 0.099 -0.189) 0.224 2.413 ( -1.714 1.465 0.190) 2.262 2.424 ( 1.640 0.210 -0.928) 1.896 2.506 ( -0.471 -0.412 0.150) 0.643 2.521 ( -0.620 0.072 -1.669) 1.782 2.653 ( -0.707 0.517 3.141) 3.260 2.682 ( 1.003 -0.993 3.513) 3.786 2.689 ( -0.557 -0.676 2.979) 3.105 2.700 ( 2.347 -2.140 -0.491) 3.214 2.746 ( 0.490 -0.540 -2.999) 3.086 2.803 ( -0.580 -0.356 -6.789) 6.823 2.974 ( -1.884 0.461 1.701) 2.580 2.987 ( -0.386 0.389 0.188) 0.579 3.034 ( 1.441 -2.163 3.219) 4.137 3.057 ( -1.770 -3.033 0.990) 3.649 3.240 ( 1.280 -0.252 2.719) 3.016 3.287 ( 0.104 -1.559 -1.398) 2.097 3.362 ( -2.845 -0.284 -0.019) 2.859 3.398 ( 1.930 -0.814 -3.065) 3.712 3.642 ( -1.670 2.789 2.534) 4.122 3.677 ( 3.737 2.008 -1.119) 4.387 3.716 ( -0.906 2.220 3.268) 4.053 3.781 ( -1.542 3.586 -3.412) 5.184 3.850 ( -0.488 -3.767 1.925) 4.258 3.863 ( -1.069 -4.054 0.794) 4.267 4.058 ( -1.411 -9.894 -0.708) 10.019 4.071 ( 3.114 -8.888 -1.754) 9.580 5.172 ( 2.067 0.268 1.690) 2.683 5.198 ( -1.745 -0.154 -0.961) 1.998 5.314 ( 0.360 -2.811 1.380) 3.152 5.338 ( -1.323 -3.047 -1.280) 3.560 5.562 ( -1.210 -1.555 2.164) 2.926 5.583 ( -0.943 -1.056 0.150) 1.423 5.728 ( 2.392 -7.492 2.064) 8.131 5.764 ( -1.085 -9.008 -1.756) 9.242 5.976 ( -3.975 1.650 8.481) 9.510 6.103 ( 3.712 1.174 -3.960) 5.554 6.250 ( 7.135 7.072 9.290) 13.683 6.403 ( -10.235 10.847 -7.721) 16.793 6.690 ( -2.220 4.990 2.292) 5.923 6.824 ( -1.839 3.355 -10.961) 11.610 7.035 ( 1.370 1.489 3.593) 4.124 7.122 ( -0.528 1.194 -5.210) 5.371 7.237 ( 1.840 -1.280 8.425) 8.718 7.371 ( 1.345 0.338 -5.701) 5.867 7.715 ( 1.356 -3.698 1.808) 4.334 7.735 ( 1.616 -3.950 0.257) 4.276 14.321 ( -1.151 1.312 2.922) 3.403 14.371 ( 0.835 1.221 -2.241) 2.685 14.443 ( -1.837 -1.295 3.046) 3.785 14.488 ( 2.960 -0.195 -1.101) 3.164 14.551 ( 1.848 2.969 2.148) 4.104 14.621 ( -1.554 2.549 -4.339) 5.267 14.764 ( 4.914 -0.042 5.756) 7.569 14.896 ( -3.592 1.273 -6.227) 7.301 14.966 ( 3.244 -7.909 2.654) 8.951 15.083 ( -9.336 -5.867 -8.116) 13.692 15.620 ( 3.243 3.140 6.534) 7.942 15.697 ( -0.153 0.551 -1.675) 1.769 16.292 ( -0.121 0.426 1.548) 1.610 16.319 ( 0.158 0.562 -1.270) 1.398 16.369 ( -1.405 -1.112 0.445) 1.847 16.375 ( 1.676 -0.498 -0.141) 1.754 ======================= Grid point 83 (44/52) ======================= q-point: ( 0.20 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( -1.911 3.148 3.534) 5.105 0.739 ( -2.117 5.177 0.209) 5.597 0.791 ( -3.916 4.961 3.205) 7.086 0.815 ( -0.073 4.435 -3.401) 5.590 0.890 ( -2.101 4.778 2.660) 5.858 0.907 ( 1.116 6.429 3.586) 7.446 0.984 ( -1.741 3.149 -0.281) 3.610 1.060 ( -1.120 -3.219 1.108) 3.584 1.089 ( 2.373 3.291 -4.384) 5.973 1.124 ( -0.978 1.492 1.824) 2.552 1.148 ( 2.151 -0.941 1.672) 2.882 1.172 ( -2.499 2.812 1.594) 4.085 1.212 ( 1.375 2.762 0.320) 3.102 1.259 ( -0.305 0.762 -3.347) 3.446 1.271 ( 0.104 0.836 2.190) 2.346 1.319 ( -2.845 1.532 0.495) 3.269 1.351 ( -1.017 0.026 -1.977) 2.224 1.421 ( -1.385 0.001 0.131) 1.391 1.447 ( -1.702 -0.072 2.928) 3.388 1.484 ( 2.800 0.958 2.565) 3.916 1.490 ( 0.051 1.762 -1.926) 2.611 1.526 ( 2.548 -0.339 -2.242) 3.411 1.555 ( -2.447 -0.409 -1.480) 2.889 1.573 ( 1.849 0.954 1.831) 2.771 1.584 ( 0.735 2.214 -2.375) 3.329 1.652 ( 0.174 0.912 -1.723) 1.957 1.674 ( 3.652 -1.595 -0.868) 4.078 1.685 ( -1.957 1.014 -0.537) 2.268 1.717 ( -0.486 0.807 -1.330) 1.630 1.744 ( 3.218 -0.650 -3.028) 4.466 1.778 ( -2.583 0.412 -1.818) 3.185 1.836 ( -2.867 -0.365 3.781) 4.759 1.851 ( -1.178 1.052 2.052) 2.590 1.892 ( -1.807 0.471 1.217) 2.229 1.905 ( -1.083 0.427 -2.826) 3.057 1.950 ( -1.244 -4.300 0.414) 4.496 1.980 ( 0.775 2.531 -1.651) 3.119 2.007 ( 1.054 -2.942 1.653) 3.535 2.035 ( -0.534 -0.499 0.577) 0.931 2.060 ( 0.926 -0.704 0.977) 1.519 2.130 ( -2.434 0.739 1.178) 2.804 2.133 ( 0.018 -1.315 1.454) 1.961 2.204 ( 0.200 -2.696 0.579) 2.765 2.247 ( 0.758 -3.377 -2.856) 4.488 2.315 ( -0.011 1.155 -2.638) 2.880 2.322 ( -4.780 0.225 0.939) 4.876 2.354 ( -0.936 0.820 -1.451) 1.911 2.465 ( -2.044 -2.132 1.011) 3.122 2.498 ( 4.083 0.109 0.224) 4.090 2.544 ( 1.527 -0.805 -0.797) 1.902 2.653 ( -1.724 -1.157 1.242) 2.420 2.666 ( -1.779 -0.365 2.537) 3.120 2.718 ( -1.132 -1.212 -4.549) 4.842 2.736 ( 1.794 1.096 -1.533) 2.602 2.740 ( 1.933 -1.633 0.239) 2.542 2.770 ( 0.642 -0.880 -0.516) 1.206 2.957 ( -1.513 1.315 2.566) 3.256 2.992 ( -0.861 -2.052 1.965) 2.969 3.020 ( -2.084 0.185 0.388) 2.128 3.068 ( 0.716 -2.583 1.251) 2.958 3.247 ( -2.163 -1.616 0.081) 2.701 3.284 ( 0.118 -0.885 -0.811) 1.206 3.328 ( -0.403 0.628 0.255) 0.788 3.401 ( 0.477 -0.981 -0.769) 1.335 3.549 ( -6.305 2.299 0.601) 6.738 3.597 ( -5.088 0.260 -0.368) 5.108 3.794 ( 2.331 -0.776 -0.514) 2.510 3.821 ( 1.894 -1.382 1.320) 2.691 3.879 ( 3.469 0.121 1.564) 3.807 3.905 ( 3.677 0.827 2.316) 4.424 4.036 ( 0.029 -9.633 -1.218) 9.710 4.129 ( 4.576 -8.741 -2.642) 10.214 5.131 ( -1.634 -0.505 0.294) 1.736 5.239 ( -0.941 -4.270 -0.894) 4.463 5.338 ( 5.135 -0.871 0.781) 5.267 5.367 ( 2.710 0.655 1.496) 3.164 5.560 ( -1.234 -3.076 1.311) 3.564 5.570 ( 0.779 -2.319 1.529) 2.885 5.750 ( -0.071 -6.452 -3.226) 7.214 5.822 ( 5.839 -6.491 1.934) 8.943 5.981 ( -2.435 5.653 7.492) 9.696 6.141 ( 1.190 2.647 -7.395) 7.944 6.211 ( -2.196 2.770 -3.564) 5.020 6.437 ( 5.655 8.923 12.780) 16.581 6.694 ( -0.963 6.887 6.626) 9.606 6.758 ( -2.542 -2.615 -5.291) 6.426 6.921 ( -5.939 4.532 0.614) 7.496 7.143 ( -0.597 4.350 -0.352) 4.404 7.276 ( -1.449 -1.247 -1.798) 2.624 7.405 ( 6.853 -2.122 -3.099) 7.815 7.669 ( -3.974 -4.379 -2.499) 6.420 7.768 ( 0.616 -3.160 -2.380) 4.003 14.319 ( -1.126 1.268 2.550) 3.062 14.374 ( 0.677 0.855 -1.154) 1.588 14.424 ( -1.453 0.140 0.777) 1.653 14.527 ( -2.929 3.433 -3.175) 5.517 14.536 ( 3.473 -0.597 -1.625) 3.880 14.627 ( 2.040 1.991 0.295) 2.865 14.738 ( -6.899 -0.364 -6.753) 9.660 14.841 ( -4.642 0.948 -0.052) 4.738 14.919 ( 2.091 -5.081 6.170) 8.262 15.160 ( 8.279 -7.708 8.065) 13.893 15.617 ( -3.300 2.758 -2.813) 5.139 15.727 ( 3.033 0.396 -1.283) 3.317 16.295 ( -0.434 0.345 0.893) 1.051 16.319 ( 0.411 0.658 -0.887) 1.178 16.347 ( -0.969 -1.000 0.115) 1.397 16.394 ( 0.626 -0.690 -0.595) 1.106 ======================= Grid point 84 (45/52) ======================= q-point: ( 0.40 0.29 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( -6.105 5.528 4.229) 9.258 0.686 ( 2.136 5.604 3.916) 7.162 0.745 ( 0.610 6.537 -4.686) 8.066 0.794 ( 0.522 7.487 -5.540) 9.329 0.863 ( -1.130 4.796 1.808) 5.249 0.946 ( -2.718 4.147 1.880) 5.303 0.986 ( -0.240 2.329 6.590) 6.993 1.051 ( 0.680 0.854 5.889) 5.989 1.083 ( -2.351 0.566 -1.496) 2.844 1.114 ( 0.632 1.080 -0.115) 1.256 1.156 ( -0.488 3.762 1.176) 3.972 1.205 ( -0.913 1.983 -2.853) 3.592 1.222 ( 2.832 1.345 -2.503) 4.012 1.236 ( -0.331 3.230 -3.170) 4.538 1.278 ( -1.749 -0.909 2.827) 3.447 1.309 ( 1.359 -1.104 -2.149) 2.772 1.328 ( 0.659 0.278 6.215) 6.256 1.386 ( -2.289 0.710 1.773) 2.981 1.447 ( 0.502 0.550 2.471) 2.580 1.476 ( -1.429 0.281 -1.481) 2.077 1.508 ( 0.967 -0.897 -2.564) 2.883 1.539 ( 1.334 0.191 -1.193) 1.800 1.549 ( -1.545 0.075 -1.095) 1.895 1.581 ( 1.644 -1.993 -1.050) 2.789 1.602 ( -1.031 0.756 3.210) 3.455 1.648 ( 2.148 0.301 -4.222) 4.747 1.678 ( 0.542 1.521 -0.943) 1.870 1.697 ( -0.635 -0.370 -0.951) 1.202 1.729 ( 3.319 1.802 -2.427) 4.489 1.732 ( -0.195 -0.409 -2.074) 2.123 1.756 ( -0.472 0.989 -2.134) 2.399 1.800 ( -5.298 -2.793 3.029) 6.711 1.807 ( -1.564 -0.437 1.505) 2.214 1.869 ( 0.034 2.187 -0.896) 2.363 1.872 ( -0.735 -1.932 -2.608) 3.328 1.904 ( -2.450 -4.354 -0.744) 5.051 2.004 ( 3.474 3.841 -2.636) 5.811 2.036 ( -3.701 4.604 2.928) 6.593 2.041 ( 0.081 -1.201 1.613) 2.013 2.077 ( 1.829 -6.401 4.647) 8.118 2.079 ( -1.372 -0.997 -0.703) 1.836 2.175 ( 0.283 -4.712 0.409) 4.738 2.196 ( 0.952 2.535 2.441) 3.646 2.247 ( -0.657 -2.730 -0.398) 2.835 2.284 ( 1.109 -0.840 -2.920) 3.235 2.303 ( -0.172 0.719 0.819) 1.103 2.345 ( 0.753 2.086 -2.149) 3.089 2.437 ( -1.622 0.139 -2.982) 3.397 2.533 ( -0.582 -0.543 1.075) 1.337 2.577 ( 3.160 -0.032 2.000) 3.740 2.623 ( -1.933 0.110 -3.122) 3.674 2.650 ( -0.941 -1.790 1.176) 2.339 2.676 ( 1.315 -3.620 -3.153) 4.977 2.743 ( -2.672 -2.401 -0.571) 3.638 2.766 ( 0.418 1.176 2.519) 2.811 2.786 ( 2.268 -0.079 -0.165) 2.275 2.953 ( -0.930 2.288 2.277) 3.359 2.975 ( -1.146 0.387 1.199) 1.703 3.007 ( -1.384 -0.681 2.976) 3.352 3.077 ( 0.248 -1.308 -1.226) 1.809 3.219 ( -0.890 -1.344 1.215) 2.019 3.260 ( -1.351 -0.077 -1.227) 1.826 3.349 ( 2.573 -1.598 -0.999) 3.189 3.388 ( -1.886 -1.836 -0.460) 2.672 3.494 ( -0.741 1.131 1.296) 1.873 3.534 ( -2.110 -0.309 -0.650) 2.229 3.818 ( 0.404 -3.417 0.864) 3.548 3.830 ( -0.198 -2.664 0.531) 2.724 3.935 ( 0.964 1.244 1.618) 2.257 3.962 ( 1.268 2.546 0.197) 2.852 4.059 ( 2.299 -8.998 1.716) 9.444 4.165 ( 1.625 -6.823 -3.959) 8.054 5.130 ( 0.294 -1.902 1.533) 2.460 5.194 ( -2.267 -5.441 -1.392) 6.056 5.429 ( 3.667 0.578 1.090) 3.870 5.440 ( 3.461 2.478 2.212) 4.797 5.549 ( -0.365 -1.889 1.057) 2.195 5.625 ( 3.455 -4.439 0.641) 5.662 5.696 ( -2.944 -0.949 -2.539) 4.002 5.826 ( -5.542 3.807 -5.536) 8.709 5.997 ( 0.619 -1.956 8.459) 8.704 6.123 ( 1.299 -1.212 0.755) 1.930 6.293 ( 9.137 -4.399 -2.355) 10.410 6.500 ( -10.207 -2.273 2.738) 10.810 6.678 ( 3.708 9.522 2.727) 10.576 6.736 ( 0.483 6.510 6.445) 9.173 6.964 ( 3.981 8.958 5.160) 11.078 7.088 ( -3.918 8.018 -2.111) 9.170 7.226 ( 0.133 -5.087 -3.016) 5.916 7.472 ( 0.169 -4.820 -7.229) 8.690 7.593 ( 0.198 -4.388 -0.628) 4.437 7.725 ( -2.759 -2.882 -3.939) 5.606 14.317 ( -1.165 1.471 2.911) 3.463 14.375 ( -0.221 -0.080 0.254) 0.346 14.413 ( 0.545 1.638 -1.495) 2.284 14.466 ( -1.648 1.977 -2.745) 3.763 14.567 ( 1.258 -1.224 -3.192) 3.643 14.605 ( -3.859 -0.420 -3.423) 5.175 14.655 ( 1.172 2.462 1.744) 3.236 14.749 ( -2.821 -1.033 -2.522) 3.922 15.073 ( 6.784 0.106 10.728) 12.693 15.317 ( 1.821 -4.709 5.927) 7.786 15.544 ( -1.484 0.826 -1.186) 2.072 15.731 ( -0.351 -2.264 -5.303) 5.777 16.293 ( -0.492 0.356 0.907) 1.092 16.312 ( -0.132 0.542 -0.889) 1.049 16.349 ( 0.834 -1.015 0.122) 1.320 16.386 ( -0.832 -0.879 -1.125) 1.652 ======================= Grid point 86 (46/52) ======================= q-point: (-0.40 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( -3.262 8.922 6.719) 11.635 0.696 ( -3.653 9.146 2.116) 10.073 0.773 ( 5.904 5.157 -5.836) 9.773 0.797 ( 4.570 6.885 -4.259) 9.297 0.911 ( 1.462 2.703 -0.345) 3.092 0.918 ( 1.969 -0.257 2.392) 3.109 0.984 ( -5.056 2.203 4.283) 6.983 1.051 ( 2.223 5.037 3.386) 6.463 1.106 ( -1.224 2.668 2.286) 3.720 1.145 ( 2.184 5.184 4.585) 7.257 1.161 ( -0.811 4.556 -3.889) 6.045 1.181 ( 0.955 2.053 -0.134) 2.268 1.207 ( 0.043 2.600 -1.940) 3.244 1.214 ( -1.417 1.461 -4.058) 4.540 1.253 ( -1.965 -0.887 -0.387) 2.190 1.304 ( 2.035 0.282 0.926) 2.254 1.397 ( -0.098 -1.508 3.483) 3.797 1.415 ( 0.345 1.040 3.464) 3.633 1.450 ( -0.700 -0.365 -2.306) 2.438 1.459 ( 0.886 1.535 -1.013) 2.042 1.489 ( -0.520 0.768 0.572) 1.089 1.522 ( -0.454 -1.067 1.758) 2.106 1.541 ( -1.241 -2.362 -2.036) 3.357 1.565 ( 0.924 -3.201 -1.788) 3.781 1.627 ( -0.671 -1.407 2.896) 3.289 1.636 ( -2.412 0.622 0.494) 2.540 1.666 ( 0.389 -1.022 -2.461) 2.693 1.682 ( -0.372 -0.561 -2.010) 2.120 1.704 ( -3.402 1.266 1.280) 3.849 1.731 ( 1.094 0.874 -0.373) 1.449 1.741 ( -0.087 1.175 -2.538) 2.798 1.776 ( -1.354 -0.744 2.024) 2.547 1.835 ( 3.584 -0.406 0.252) 3.616 1.848 ( 1.373 -1.178 0.818) 1.986 1.887 ( 2.949 -1.132 -2.967) 4.334 1.902 ( 2.392 -3.055 -0.488) 3.910 1.991 ( -2.230 1.379 -0.177) 2.628 2.036 ( -1.545 -1.550 1.854) 2.869 2.070 ( 2.823 1.030 -0.774) 3.103 2.083 ( 4.135 2.228 -2.124) 5.155 2.129 ( -0.381 -4.490 2.601) 5.202 2.154 ( 0.613 -5.586 -0.267) 5.625 2.223 ( -1.343 0.012 1.044) 1.701 2.230 ( -0.254 0.338 0.971) 1.059 2.278 ( -2.676 -0.081 -2.514) 3.673 2.314 ( 1.970 -0.932 -2.855) 3.592 2.374 ( 4.580 2.576 2.756) 5.934 2.392 ( 0.436 2.355 -4.721) 5.294 2.525 ( -2.499 -0.382 2.971) 3.901 2.587 ( 0.340 0.652 -2.051) 2.178 2.613 ( -1.955 -0.917 -1.188) 2.464 2.652 ( 2.640 -1.727 1.727) 3.596 2.678 ( -2.025 -2.777 -1.835) 3.897 2.709 ( 0.424 -2.292 0.787) 2.460 2.779 ( 0.076 -0.058 1.084) 1.088 2.817 ( 1.947 0.641 -2.048) 2.898 2.955 ( -0.464 1.762 2.675) 3.237 2.976 ( 0.472 2.306 0.012) 2.354 3.014 ( -0.821 -1.987 5.123) 5.556 3.065 ( -0.104 -0.727 -2.273) 2.389 3.220 ( -0.725 -0.238 1.139) 1.371 3.254 ( 2.219 -1.018 -0.854) 2.587 3.345 ( -1.372 -1.647 -0.621) 2.231 3.398 ( 2.819 -2.273 -1.403) 3.884 3.502 ( -0.002 0.576 0.835) 1.014 3.519 ( 1.315 0.122 0.481) 1.405 3.811 ( -1.582 -3.501 1.219) 4.031 3.841 ( 0.638 -2.371 -0.010) 2.455 3.937 ( -1.586 0.132 1.557) 2.226 3.960 ( -1.419 2.310 -0.324) 2.730 4.098 ( -0.060 -9.267 2.543) 9.610 4.128 ( -2.429 -5.217 -4.420) 7.256 5.130 ( -2.098 -2.596 1.932) 3.857 5.180 ( 2.004 -4.943 -0.469) 5.354 5.431 ( -3.620 0.692 0.862) 3.786 5.477 ( -1.345 1.460 -1.993) 2.813 5.568 ( -0.976 0.600 2.378) 2.640 5.625 ( 2.616 -1.742 -2.198) 3.835 5.682 ( -3.712 1.927 0.204) 4.187 5.751 ( 3.638 -2.829 0.574) 4.644 6.033 ( -4.296 -3.490 10.035) 11.460 6.117 ( -0.958 -1.749 -3.514) 4.041 6.244 ( -11.705 -4.970 1.701) 12.830 6.541 ( 14.767 -5.927 -3.348) 16.261 6.747 ( -2.691 8.821 -0.111) 9.223 6.787 ( 3.241 11.379 2.407) 12.074 6.984 ( -2.708 10.482 1.381) 10.914 7.072 ( 4.968 9.856 -1.761) 11.177 7.278 ( -1.484 -5.875 2.589) 6.589 7.345 ( -0.503 -6.747 -6.137) 9.134 7.639 ( -3.331 -2.790 -3.743) 5.735 7.658 ( 3.354 -4.485 2.666) 6.203 14.318 ( -1.248 1.707 3.559) 4.140 14.375 ( 0.280 0.125 -0.293) 0.424 14.415 ( 0.606 0.629 -0.977) 1.311 14.442 ( 0.690 1.136 -1.984) 2.388 14.548 ( -1.419 -0.765 -0.665) 1.744 14.565 ( 0.732 -0.077 0.813) 1.097 14.693 ( 0.161 1.638 -0.288) 1.671 14.728 ( 3.832 -0.084 -2.171) 4.405 15.250 ( -5.199 0.351 -6.382) 8.239 15.264 ( 6.210 1.742 8.015) 10.288 15.560 ( -4.466 -2.883 5.577) 7.704 15.669 ( 0.421 -4.688 -4.843) 6.753 16.287 ( -0.849 0.428 1.122) 1.471 16.314 ( 0.938 0.549 -0.772) 1.334 16.360 ( -0.885 -0.690 -0.724) 1.335 16.368 ( 0.796 -1.322 0.352) 1.583 ======================= Grid point 87 (47/52) ======================= q-point: (-0.20 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( -1.599 8.063 4.831) 9.534 0.684 ( -1.512 7.083 7.098) 10.140 0.822 ( 4.151 3.992 -4.818) 7.509 0.863 ( 4.867 3.719 -2.791) 6.731 0.925 ( -0.579 5.595 1.375) 5.790 0.960 ( 2.473 4.723 -0.417) 5.348 0.987 ( -1.755 2.604 3.213) 4.493 1.037 ( -1.987 3.162 -4.208) 5.627 1.078 ( -0.335 5.315 -4.049) 6.690 1.148 ( -3.397 -3.593 0.026) 4.945 1.162 ( 2.709 3.916 1.364) 4.953 1.174 ( -0.421 7.166 2.669) 7.658 1.194 ( -0.436 2.990 0.705) 3.103 1.235 ( 0.238 0.012 2.142) 2.156 1.275 ( 5.149 1.183 -0.693) 5.328 1.328 ( -1.088 -1.434 -0.339) 1.832 1.381 ( -1.964 0.749 0.813) 2.254 1.412 ( 2.196 -0.513 -1.654) 2.797 1.431 ( -1.418 -0.672 0.558) 1.665 1.473 ( 0.077 -0.789 0.138) 0.805 1.490 ( -0.057 -0.749 -1.122) 1.350 1.522 ( -0.239 -1.361 -0.081) 1.384 1.551 ( 0.096 1.326 1.830) 2.262 1.563 ( -0.816 -0.680 -1.412) 1.767 1.585 ( 0.403 1.417 0.928) 1.741 1.625 ( 0.081 -1.615 0.698) 1.762 1.652 ( -2.117 -0.925 1.726) 2.884 1.678 ( 0.552 3.677 1.140) 3.890 1.686 ( -0.620 0.135 1.074) 1.248 1.746 ( 1.644 -0.131 -2.738) 3.196 1.759 ( 2.719 0.418 0.054) 2.751 1.778 ( -0.136 0.063 5.070) 5.072 1.880 ( 0.635 -2.489 1.754) 3.110 1.899 ( 0.120 -3.194 -2.569) 4.100 1.918 ( 3.144 0.541 0.602) 3.246 1.944 ( 1.218 -0.459 -0.268) 1.329 1.967 ( 2.511 0.053 -1.889) 3.143 2.020 ( -1.192 -0.383 0.805) 1.488 2.055 ( -3.253 -3.511 -1.653) 5.063 2.097 ( 1.219 0.472 -2.087) 2.463 2.164 ( -2.554 -1.246 -1.520) 3.223 2.172 ( -0.816 -3.160 -1.503) 3.593 2.196 ( 3.000 -0.013 -0.197) 3.006 2.240 ( 1.298 -1.416 -1.390) 2.371 2.269 ( 3.308 1.092 1.896) 3.966 2.338 ( 2.051 -2.273 -0.517) 3.105 2.375 ( 1.540 1.663 -3.822) 4.443 2.462 ( 1.702 0.511 -0.065) 1.778 2.499 ( -1.758 -0.357 1.918) 2.626 2.563 ( -1.601 1.187 -1.926) 2.772 2.601 ( 1.346 -0.778 3.669) 3.985 2.660 ( 0.471 -0.910 -0.428) 1.111 2.686 ( -1.057 -0.348 -0.424) 1.191 2.699 ( -0.677 -1.350 3.000) 3.359 2.772 ( -1.242 -0.724 -1.245) 1.902 2.830 ( 1.899 -0.203 -4.705) 5.078 2.978 ( 0.063 1.081 2.234) 2.482 2.985 ( 1.054 0.558 1.751) 2.119 3.017 ( -1.945 -0.144 0.611) 2.043 3.059 ( 0.265 -3.645 1.131) 3.826 3.216 ( -0.529 -0.052 2.082) 2.149 3.286 ( 0.761 -1.370 -0.305) 1.596 3.357 ( 4.044 -0.142 -2.293) 4.651 3.404 ( -1.141 -0.655 -1.112) 1.723 3.551 ( 5.804 0.613 0.227) 5.840 3.575 ( 4.136 0.522 1.855) 4.563 3.781 ( -3.163 -0.588 0.879) 3.335 3.842 ( -0.653 -2.867 -0.272) 2.953 3.893 ( -5.006 2.398 0.284) 5.558 3.911 ( -3.978 0.003 0.870) 4.072 4.060 ( -0.910 -6.945 -3.124) 7.669 4.090 ( -1.948 -10.853 0.982) 11.070 5.121 ( 0.469 -1.309 1.434) 1.997 5.222 ( 1.806 -4.498 0.739) 4.903 5.350 ( -5.460 -0.102 -0.268) 5.467 5.399 ( -3.972 1.017 -1.986) 4.556 5.567 ( -0.630 -1.735 1.151) 2.175 5.597 ( -1.262 0.302 -1.286) 1.826 5.699 ( 0.846 -4.133 1.652) 4.531 5.804 ( -1.436 -7.282 3.079) 8.035 6.003 ( -5.796 -1.584 9.636) 11.356 6.094 ( 2.170 3.929 -4.748) 6.533 6.126 ( -1.639 -2.868 3.327) 4.688 6.610 ( -8.093 11.634 -5.649) 15.257 6.717 ( 1.369 0.113 -1.973) 2.404 6.860 ( 10.971 0.890 -5.484) 12.297 6.962 ( -2.898 10.349 -3.780) 11.392 7.151 ( 3.107 9.285 -0.490) 9.804 7.173 ( -1.652 -4.523 2.345) 5.356 7.397 ( -1.153 -5.831 1.682) 6.177 7.620 ( 4.003 -2.272 1.284) 4.779 7.718 ( 1.208 -4.505 2.682) 5.380 14.320 ( -1.227 1.650 3.507) 4.066 14.375 ( 0.736 1.104 -2.589) 2.910 14.434 ( 0.295 -0.818 3.603) 3.707 14.452 ( 1.706 0.533 -1.240) 2.176 14.530 ( -0.387 0.029 -0.164) 0.421 14.625 ( 3.144 -0.412 4.688) 5.660 14.683 ( 1.192 1.657 -3.492) 4.045 14.814 ( 6.309 -0.686 0.327) 6.354 15.082 ( -6.366 -0.613 -9.561) 11.503 15.322 ( -7.778 -5.067 -7.300) 11.810 15.499 ( 2.160 3.268 8.323) 9.199 15.697 ( 0.415 -2.459 2.785) 3.738 16.285 ( -0.295 0.561 1.328) 1.471 16.324 ( 0.395 0.443 -0.839) 1.028 16.351 ( 0.773 -0.541 -0.333) 1.000 16.380 ( -0.208 -1.291 0.782) 1.524 ======================= Grid point 88 (48/52) ======================= q-point: ( 0.00 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -0.655 3.380 2.059) 4.012 0.759 ( -3.257 0.047 -0.551) 3.304 0.867 ( -1.012 2.273 6.695) 7.143 0.904 ( -0.855 -1.488 5.605) 5.862 0.967 ( -3.526 2.766 -1.198) 4.639 1.008 ( -3.442 -0.286 -2.450) 4.234 1.055 ( -0.505 2.966 -0.747) 3.100 1.080 ( 4.685 1.775 -2.045) 5.412 1.125 ( -0.184 3.557 2.589) 4.403 1.172 ( -0.586 -1.494 0.788) 1.787 1.176 ( -3.338 2.812 -0.923) 4.460 1.203 ( 2.708 3.709 -0.898) 4.679 1.239 ( -0.452 -2.404 -2.342) 3.387 1.270 ( -0.468 1.182 -0.886) 1.550 1.286 ( -0.409 1.090 -2.030) 2.341 1.299 ( -0.694 -4.014 -5.439) 6.796 1.395 ( -0.647 2.307 0.703) 2.497 1.427 ( 1.753 0.243 -2.008) 2.676 1.453 ( 1.029 1.012 5.049) 5.252 1.482 ( 1.740 2.946 2.865) 4.462 1.506 ( 1.947 -2.063 0.294) 2.852 1.524 ( 2.886 -1.631 0.247) 3.324 1.558 ( 0.123 1.201 -1.141) 1.661 1.577 ( 0.076 -0.493 -2.337) 2.390 1.583 ( 0.102 1.751 2.192) 2.808 1.616 ( 0.334 -0.728 0.116) 0.809 1.666 ( 1.348 -1.468 0.391) 2.031 1.682 ( -0.938 0.207 0.609) 1.137 1.699 ( 0.483 -2.795 -0.512) 2.883 1.716 ( -0.211 -1.103 0.095) 1.127 1.797 ( -1.325 -0.786 1.004) 1.839 1.825 ( 0.409 -2.095 -1.200) 2.449 1.853 ( 0.474 -0.578 1.992) 2.127 1.866 ( 0.795 -0.831 4.041) 4.202 1.913 ( -1.475 1.496 -0.702) 2.215 1.951 ( -0.385 -0.852 -2.348) 2.527 1.987 ( -1.121 1.535 3.223) 3.742 2.012 ( 1.063 0.374 2.038) 2.329 2.041 ( 1.024 2.352 -1.053) 2.773 2.078 ( 0.322 -1.480 0.944) 1.785 2.091 ( -2.556 -0.156 -3.546) 4.374 2.116 ( -0.382 -2.228 -2.293) 3.220 2.195 ( 1.149 2.523 0.707) 2.861 2.239 ( 1.046 -0.095 -2.285) 2.515 2.316 ( 0.176 -0.639 0.786) 1.029 2.341 ( 2.071 -1.385 -0.798) 2.616 2.433 ( -0.614 0.699 0.278) 0.971 2.440 ( -3.784 0.517 -0.488) 3.850 2.517 ( 0.403 1.088 -0.350) 1.212 2.528 ( -0.703 0.196 -1.360) 1.544 2.649 ( -0.026 -0.611 2.360) 2.438 2.658 ( 0.397 -1.237 3.497) 3.730 2.682 ( 0.686 1.234 -0.628) 1.545 2.705 ( -0.467 0.407 0.215) 0.656 2.732 ( 1.222 0.365 -2.614) 2.908 2.779 ( 0.237 -2.500 -4.772) 5.392 2.970 ( -1.933 -0.293 2.840) 3.448 2.988 ( -1.131 -1.656 3.283) 3.847 3.000 ( 0.055 0.479 -0.756) 0.897 3.016 ( 0.085 -1.103 0.113) 1.112 3.236 ( 0.785 0.119 1.091) 1.349 3.253 ( 0.163 -1.568 -0.437) 1.636 3.360 ( -1.336 0.299 -0.549) 1.475 3.376 ( 0.611 -1.257 -2.033) 2.467 3.703 ( 2.038 2.985 1.950) 4.107 3.716 ( 2.397 1.586 1.320) 3.163 3.742 ( -2.986 0.890 2.030) 3.719 3.775 ( 0.647 -2.047 -0.620) 2.235 3.823 ( -3.441 -0.784 2.663) 4.422 3.838 ( -2.818 -1.107 1.933) 3.592 3.904 ( 0.837 -3.114 -1.833) 3.709 3.931 ( 2.352 -4.658 -3.275) 6.161 5.190 ( 3.319 1.387 1.139) 3.773 5.206 ( -0.225 0.325 -0.356) 0.532 5.272 ( -0.071 -1.102 0.322) 1.150 5.287 ( -3.369 -2.175 -1.259) 4.203 5.538 ( -2.126 0.191 3.246) 3.885 5.568 ( -2.732 -1.464 1.711) 3.540 5.615 ( 1.840 -2.782 -0.984) 3.478 5.637 ( 0.353 -3.839 -1.818) 4.262 6.034 ( -0.725 3.392 8.870) 9.524 6.088 ( 1.532 -2.023 4.419) 5.096 6.448 ( 7.236 11.941 7.337) 15.773 6.613 ( -7.799 7.275 -7.043) 12.781 6.679 ( 2.174 -4.175 -0.890) 4.791 6.800 ( -5.802 -5.186 -11.892) 14.212 6.997 ( 1.578 -0.441 2.863) 3.298 7.054 ( -3.249 -5.177 -2.993) 6.805 7.372 ( -0.437 10.669 6.404) 12.451 7.467 ( 4.148 5.846 -3.108) 7.813 7.600 ( -1.752 -7.283 1.763) 7.695 7.631 ( 4.046 -6.065 -0.935) 7.350 14.348 ( -1.519 1.551 3.187) 3.856 14.378 ( -1.140 -1.058 2.136) 2.642 14.429 ( 1.105 0.864 -1.440) 2.010 14.465 ( 2.814 -2.061 -2.810) 4.479 14.615 ( 2.310 3.254 3.322) 5.193 14.653 ( 0.513 -0.061 0.527) 0.738 14.776 ( 3.948 1.891 2.995) 5.303 14.842 ( 2.205 -4.790 1.131) 5.393 14.933 ( -5.400 2.467 -6.107) 8.517 14.993 ( -9.092 -3.763 -8.316) 12.884 15.668 ( 2.333 1.890 3.966) 4.974 15.694 ( 1.202 -0.797 1.181) 1.864 16.309 ( -0.588 1.306 1.523) 2.090 16.334 ( 0.477 0.843 -0.759) 1.230 16.340 ( -0.874 -1.488 0.717) 1.869 16.358 ( 1.287 -1.186 -0.742) 1.900 ======================= Grid point 89 (49/52) ======================= q-point: ( 0.20 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( -1.090 3.322 3.352) 4.843 0.762 ( -0.615 -1.793 4.435) 4.823 0.871 ( -1.714 3.679 2.262) 4.646 0.897 ( -2.445 2.344 0.347) 3.405 0.948 ( -0.371 1.143 11.422) 11.486 0.986 ( 1.196 -0.222 3.139) 3.366 1.034 ( -0.732 2.782 -2.781) 4.001 1.069 ( -4.261 0.774 -1.872) 4.718 1.117 ( -2.691 3.066 0.054) 4.079 1.140 ( -3.020 0.025 0.432) 3.051 1.165 ( 2.052 1.221 -0.867) 2.540 1.206 ( 0.337 -2.071 -1.209) 2.421 1.240 ( 0.521 3.254 1.249) 3.524 1.258 ( 0.503 0.678 3.011) 3.127 1.280 ( 1.208 0.186 -0.604) 1.364 1.311 ( -0.596 -1.344 -0.005) 1.470 1.384 ( 0.232 1.809 -3.185) 3.670 1.420 ( -0.749 -1.708 -1.258) 2.250 1.457 ( -1.388 1.815 -1.155) 2.561 1.487 ( -0.757 -0.711 -1.235) 1.613 1.508 ( -1.564 -0.492 -2.531) 3.016 1.535 ( 0.651 -0.576 -2.858) 2.988 1.561 ( -0.818 2.141 -0.112) 2.295 1.600 ( 3.410 1.476 0.505) 3.750 1.609 ( -0.551 -0.915 -0.962) 1.438 1.626 ( 2.291 -0.559 -0.170) 2.365 1.654 ( -0.039 0.162 -1.950) 1.957 1.695 ( 0.256 -2.413 -1.312) 2.758 1.712 ( 0.735 0.069 -0.176) 0.759 1.723 ( 2.858 -1.808 -0.485) 3.416 1.769 ( -1.986 -0.451 1.704) 2.655 1.806 ( -1.540 -4.168 0.238) 4.450 1.851 ( -3.172 1.915 -1.987) 4.204 1.862 ( -0.557 0.149 1.204) 1.335 1.892 ( -3.880 -0.603 0.050) 3.927 1.904 ( -1.389 -1.277 0.282) 1.908 1.982 ( -0.834 0.392 1.413) 1.687 2.010 ( -2.168 -0.829 0.558) 2.387 2.051 ( 0.993 -0.083 -1.218) 1.574 2.064 ( -0.919 -1.981 2.356) 3.212 2.103 ( 2.966 3.612 0.777) 4.738 2.140 ( 1.224 -0.320 0.543) 1.376 2.217 ( 1.202 1.081 -2.243) 2.765 2.224 ( 0.244 1.462 -2.693) 3.074 2.319 ( 0.127 0.945 0.442) 1.051 2.355 ( -0.323 -0.290 -1.510) 1.571 2.387 ( -1.403 2.991 0.587) 3.355 2.442 ( -0.965 -0.300 3.773) 3.906 2.485 ( -0.166 -1.783 0.465) 1.851 2.501 ( -1.415 -2.351 -0.331) 2.764 2.646 ( -2.274 0.490 0.150) 2.331 2.674 ( -2.490 -1.069 -0.861) 2.843 2.676 ( 0.025 0.373 0.372) 0.527 2.717 ( 1.547 -1.704 0.503) 2.356 2.756 ( 1.438 0.453 -0.314) 1.540 2.761 ( 1.630 -0.063 -2.945) 3.367 2.963 ( -1.079 0.288 2.999) 3.200 2.981 ( -1.186 -0.076 2.871) 3.108 3.014 ( 0.065 -0.630 0.678) 0.928 3.026 ( 1.635 -1.203 0.262) 2.047 3.228 ( -1.701 0.035 -0.444) 1.758 3.252 ( -0.140 -2.066 -0.841) 2.235 3.341 ( -1.040 0.925 0.426) 1.455 3.368 ( -0.492 -1.849 -0.314) 1.939 3.605 ( -6.951 2.386 0.025) 7.349 3.615 ( -6.620 1.362 0.106) 6.760 3.750 ( -0.539 -1.072 1.615) 2.012 3.783 ( 0.439 -2.288 -1.250) 2.644 3.879 ( 0.502 -4.001 2.852) 4.939 3.884 ( 2.553 -1.828 2.679) 4.128 3.957 ( 6.345 2.261 -0.466) 6.752 3.998 ( 6.953 -3.373 -2.260) 8.052 5.136 ( -2.719 0.974 -0.888) 3.021 5.170 ( -3.419 -2.648 -1.093) 4.460 5.342 ( 6.392 0.970 1.082) 6.555 5.365 ( 5.305 -1.077 1.524) 5.623 5.531 ( -0.575 -0.368 1.664) 1.799 5.538 ( -0.773 -0.537 3.140) 3.278 5.661 ( 3.472 -1.270 -0.725) 3.768 5.707 ( 6.169 -4.976 1.718) 8.110 6.078 ( 0.564 4.067 4.389) 6.010 6.138 ( 3.254 -2.071 -1.613) 4.181 6.372 ( -11.519 11.436 -8.796) 18.462 6.569 ( -7.139 -3.771 1.296) 8.177 6.668 ( 3.642 2.621 3.649) 5.783 6.768 ( 4.637 -1.981 6.383) 8.134 6.965 ( -1.946 3.745 1.348) 4.430 7.090 ( 2.483 -7.396 2.562) 8.212 7.373 ( -2.720 8.766 1.742) 9.342 7.480 ( 1.778 5.920 -7.706) 9.879 7.557 ( -3.498 -5.305 -0.372) 6.366 7.660 ( 1.017 -7.531 -3.710) 8.456 14.341 ( -1.462 1.176 2.771) 3.347 14.368 ( -1.715 -1.361 2.397) 3.247 14.440 ( 1.896 2.077 -3.210) 4.268 14.494 ( 3.033 -2.976 -4.403) 6.120 14.608 ( -2.910 4.249 -2.904) 5.912 14.665 ( 0.474 -0.259 -1.034) 1.167 14.732 ( -6.052 1.319 -4.516) 7.666 14.795 ( -4.505 -4.053 -1.686) 6.290 14.931 ( 5.203 4.274 9.201) 11.401 15.031 ( 6.963 -5.825 9.599) 13.212 15.669 ( -1.952 2.568 -2.641) 4.169 15.712 ( 0.508 -1.718 -2.181) 2.822 16.305 ( -0.732 0.771 1.193) 1.598 16.324 ( -1.205 -1.041 0.837) 1.799 16.341 ( 0.796 1.340 -1.329) 2.048 16.371 ( 0.703 -1.564 -1.147) 2.063 ======================= Grid point 90 (50/52) ======================= q-point: ( 0.40 0.43 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( -2.539 3.094 5.496) 6.799 0.758 ( 2.563 1.896 6.162) 6.938 0.870 ( 0.528 5.161 -2.033) 5.572 0.896 ( -0.356 1.909 2.927) 3.513 0.957 ( -4.360 4.214 -3.160) 6.837 0.993 ( -1.930 0.306 -1.448) 2.432 1.018 ( -1.364 1.412 9.714) 9.910 1.084 ( -0.575 1.196 1.328) 1.877 1.087 ( 4.868 -1.491 6.274) 8.080 1.119 ( 0.220 1.955 2.750) 3.382 1.151 ( -0.414 -0.368 -2.607) 2.665 1.233 ( 0.801 -2.733 -0.932) 2.997 1.242 ( -1.151 3.015 0.572) 3.278 1.282 ( -0.753 0.000 -2.322) 2.441 1.305 ( 1.354 1.879 2.041) 3.087 1.308 ( 1.548 2.300 1.156) 3.004 1.332 ( -1.491 0.066 -1.137) 1.876 1.384 ( -1.468 -0.924 0.168) 1.743 1.441 ( -0.433 -2.121 -2.923) 3.638 1.464 ( -0.408 -1.369 -1.260) 1.905 1.480 ( 0.396 -1.415 -1.407) 2.034 1.505 ( -1.694 -2.595 -0.018) 3.099 1.567 ( -0.399 1.287 -0.661) 1.501 1.578 ( -1.063 1.512 -2.140) 2.828 1.606 ( -1.477 0.769 -0.047) 1.665 1.652 ( -1.329 -2.033 -1.659) 2.941 1.669 ( 3.045 0.497 -1.799) 3.572 1.685 ( 1.944 -1.900 -1.361) 3.040 1.734 ( 0.227 1.357 -2.540) 2.888 1.754 ( -3.904 -1.290 0.416) 4.132 1.763 ( 0.581 1.332 -2.408) 2.813 1.773 ( 2.038 0.380 -2.138) 2.978 1.782 ( -2.120 -1.518 1.126) 2.840 1.813 ( -1.167 -3.122 -2.559) 4.202 1.855 ( -0.627 0.424 0.506) 0.910 1.882 ( -1.632 -0.981 -0.783) 2.059 1.995 ( 0.383 -1.206 3.578) 3.796 2.005 ( 0.004 -1.482 1.283) 1.960 2.040 ( -1.173 -0.787 -0.328) 1.450 2.059 ( -0.253 -3.180 -0.107) 3.192 2.130 ( 1.316 5.347 -0.513) 5.530 2.156 ( -2.005 4.529 3.802) 6.243 2.219 ( 1.747 -1.484 -1.717) 2.864 2.229 ( -0.045 -1.524 1.518) 2.151 2.306 ( -0.721 3.396 -4.362) 5.575 2.343 ( 0.374 1.305 -0.643) 1.503 2.398 ( 1.928 4.394 -0.156) 4.801 2.451 ( -0.028 1.535 0.352) 1.575 2.496 ( 0.784 -3.481 2.899) 4.597 2.527 ( 1.475 -4.714 3.332) 5.958 2.615 ( 0.265 -1.108 -1.169) 1.633 2.619 ( -1.520 -0.820 -2.265) 2.848 2.660 ( -1.732 1.518 -0.267) 2.319 2.694 ( -2.883 -1.997 -1.339) 3.754 2.776 ( 0.760 0.613 1.303) 1.628 2.791 ( 1.621 -0.390 -0.144) 1.673 2.971 ( -0.726 0.497 3.875) 3.974 2.983 ( -0.984 -0.128 2.776) 2.948 3.022 ( 0.224 1.753 1.066) 2.064 3.053 ( 1.275 -1.237 -0.797) 1.946 3.205 ( -0.374 0.444 0.597) 0.833 3.242 ( -0.125 -2.405 -1.363) 2.767 3.314 ( -1.155 -0.210 -0.480) 1.268 3.339 ( -2.308 -2.331 -0.882) 3.396 3.538 ( -1.331 2.238 0.870) 2.745 3.549 ( -1.759 1.259 0.504) 2.221 3.746 ( -0.936 -1.786 1.517) 2.523 3.780 ( 0.410 -3.665 -1.785) 4.097 3.904 ( 0.955 -2.963 1.182) 3.330 3.916 ( 0.206 -2.632 1.040) 2.838 4.042 ( 2.257 2.633 1.913) 3.961 4.080 ( 3.063 -1.953 -1.254) 3.843 5.106 ( -0.571 -0.401 -0.312) 0.764 5.121 ( -1.710 -2.098 -0.666) 2.788 5.430 ( 2.772 -0.126 1.033) 2.961 5.440 ( 1.975 -1.242 1.164) 2.607 5.547 ( 1.431 0.877 1.579) 2.304 5.571 ( 1.377 -1.651 1.128) 2.428 5.721 ( 3.070 4.340 2.757) 5.989 5.821 ( 3.543 -4.676 2.261) 6.288 6.081 ( -6.867 7.940 3.417) 11.040 6.156 ( -1.384 5.481 -6.615) 8.702 6.199 ( 3.934 -4.865 -2.165) 6.621 6.350 ( -11.386 -10.975 -5.165) 16.636 6.832 ( 5.053 6.682 10.304) 13.280 6.896 ( 4.776 4.669 4.329) 7.959 7.019 ( 4.553 1.043 9.612) 10.686 7.120 ( -0.164 -3.446 2.822) 4.456 7.302 ( -4.734 7.540 -3.714) 9.647 7.413 ( -3.137 -2.064 -10.692) 11.333 7.517 ( 0.562 -0.279 -0.696) 0.937 7.623 ( -1.468 -7.158 -5.278) 9.013 14.336 ( -1.203 0.745 2.952) 3.274 14.356 ( -1.473 -1.267 2.698) 3.324 14.444 ( 1.424 1.969 -4.821) 5.399 14.488 ( 0.204 -1.596 -6.993) 7.176 14.555 ( -0.703 1.771 -0.461) 1.960 14.593 ( -3.474 -1.272 -2.712) 4.587 14.702 ( 0.874 2.171 0.713) 2.446 14.735 ( -1.838 -1.038 -0.384) 2.146 15.115 ( 7.000 4.035 11.709) 14.226 15.213 ( 5.222 -5.628 10.832) 13.277 15.591 ( -3.477 3.602 -5.293) 7.286 15.668 ( -2.468 -3.976 -6.179) 7.751 16.302 ( -0.561 0.604 1.238) 1.487 16.315 ( -0.348 -0.513 0.747) 0.971 16.343 ( 0.550 0.723 -1.377) 1.650 16.364 ( -0.296 -1.250 -1.577) 2.034 ======================= Grid point 92 (51/52) ======================= q-point: (-0.40 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( -0.767 6.269 5.694) 8.504 0.833 ( -0.429 0.998 1.917) 2.203 0.849 ( -1.579 4.879 -2.090) 5.538 0.903 ( 2.612 2.483 -2.610) 4.450 0.912 ( 0.402 1.600 4.701) 4.982 0.953 ( -0.526 -0.989 -0.189) 1.136 1.047 ( -0.244 5.164 5.493) 7.543 1.122 ( -0.876 -0.108 -1.330) 1.597 1.130 ( 1.177 2.222 1.665) 3.015 1.150 ( 1.367 0.438 3.983) 4.234 1.203 ( -0.914 0.807 -4.410) 4.575 1.213 ( 2.630 -1.222 0.938) 3.047 1.231 ( 1.789 -0.349 -2.458) 3.060 1.254 ( 0.527 -0.323 0.024) 0.619 1.310 ( 2.167 0.882 -2.298) 3.280 1.316 ( 0.494 3.515 -2.361) 4.263 1.356 ( 0.046 -0.264 2.812) 2.824 1.397 ( 0.627 -0.875 -1.871) 2.159 1.427 ( -1.303 -2.536 -0.000) 2.852 1.456 ( 0.176 -2.700 -0.195) 2.713 1.486 ( -0.267 -0.121 3.282) 3.295 1.500 ( 1.005 -1.139 1.037) 1.839 1.525 ( -0.638 1.565 -0.902) 1.916 1.538 ( -1.513 0.401 -3.611) 3.935 1.606 ( 0.103 -1.124 3.780) 3.945 1.614 ( -1.301 -1.893 0.189) 2.304 1.663 ( -3.993 0.346 0.314) 4.020 1.679 ( -3.004 -1.335 -0.948) 3.421 1.704 ( 1.534 1.200 -0.080) 1.950 1.737 ( 1.843 -1.060 0.669) 2.229 1.747 ( -0.387 -0.230 -0.620) 0.766 1.766 ( -1.901 -1.578 -0.850) 2.613 1.793 ( 3.017 0.506 -2.294) 3.824 1.817 ( 1.019 -1.513 -1.295) 2.237 1.871 ( 1.853 0.031 -1.113) 2.162 1.886 ( 4.244 -0.853 -1.037) 4.451 2.005 ( -1.206 -0.965 1.408) 2.090 2.009 ( -0.665 -1.211 1.842) 2.303 2.047 ( 0.100 -1.901 0.545) 1.980 2.052 ( 0.744 -2.666 -1.073) 2.969 2.122 ( -1.820 6.163 0.751) 6.470 2.184 ( 4.111 4.921 0.032) 6.413 2.223 ( -1.119 -2.062 1.408) 2.736 2.255 ( -0.079 -0.879 5.220) 5.295 2.278 ( 0.340 0.740 -4.241) 4.318 2.298 ( -2.348 -0.408 -4.590) 5.172 2.428 ( 0.363 3.259 -0.593) 3.332 2.458 ( 1.973 2.561 -1.382) 3.515 2.524 ( -0.553 0.120 3.830) 3.872 2.550 ( -1.125 -3.623 0.429) 3.818 2.599 ( 0.924 -0.003 -1.343) 1.631 2.622 ( -0.634 -1.989 -3.144) 3.774 2.656 ( 1.612 0.379 1.720) 2.388 2.671 ( 3.250 -0.880 -1.002) 3.513 2.783 ( -0.824 0.538 0.723) 1.221 2.807 ( 0.443 -1.592 -0.980) 1.921 2.979 ( -1.517 0.600 2.918) 3.343 2.984 ( -1.108 -0.411 4.403) 4.559 3.025 ( -0.501 2.039 0.164) 2.106 3.053 ( -0.337 -0.764 -1.637) 1.837 3.215 ( -0.137 -0.091 0.438) 0.467 3.231 ( 0.772 -1.465 -1.091) 1.983 3.314 ( 1.497 -0.535 -0.558) 1.685 3.335 ( 3.168 -2.701 -0.541) 4.198 3.537 ( -0.028 1.855 1.165) 2.190 3.544 ( 0.598 1.683 0.986) 2.040 3.744 ( -0.376 -1.876 1.674) 2.542 3.778 ( 0.854 -4.063 -1.798) 4.525 3.902 ( -1.982 -1.781 1.112) 2.887 3.924 ( -0.045 -3.776 0.569) 3.819 4.049 ( -3.057 2.028 1.927) 4.144 4.077 ( -2.357 -0.955 -1.478) 2.941 5.098 ( -0.405 -0.543 0.525) 0.857 5.112 ( 0.999 -2.046 0.206) 2.286 5.435 ( -2.343 0.307 0.428) 2.402 5.457 ( -0.637 -2.026 -0.632) 2.216 5.566 ( -1.053 0.462 0.238) 1.175 5.587 ( 0.850 -1.768 -0.692) 2.080 5.777 ( -5.501 3.469 -1.648) 6.709 5.782 ( -2.309 3.708 3.509) 5.603 5.999 ( -5.507 1.386 10.534) 11.967 6.106 ( -10.366 -8.041 4.189) 13.771 6.170 ( 5.335 7.134 -4.625) 10.037 6.362 ( 12.083 -11.138 -4.265) 16.978 6.912 ( -0.801 7.188 2.634) 7.697 6.958 ( 0.567 4.288 -2.061) 4.792 7.174 ( -0.635 2.787 0.224) 2.867 7.179 ( 3.912 -0.356 9.645) 10.414 7.199 ( -1.233 3.216 -0.893) 3.558 7.274 ( -0.340 0.599 -8.692) 8.719 7.546 ( 0.883 -4.509 0.809) 4.666 7.565 ( -0.018 -4.804 -3.662) 6.041 14.340 ( -0.890 0.846 3.624) 3.827 14.359 ( -0.467 -1.137 3.470) 3.681 14.430 ( 0.642 0.821 -3.882) 4.019 14.447 ( 0.287 -0.701 -4.692) 4.753 14.549 ( -0.901 0.708 0.028) 1.146 14.561 ( 0.754 -0.324 1.047) 1.330 14.718 ( 0.257 1.198 -0.920) 1.532 14.734 ( 2.454 -0.105 -0.223) 2.467 15.271 ( -1.434 1.684 0.060) 2.213 15.292 ( 2.660 0.285 2.652) 3.767 15.528 ( -2.701 0.402 2.352) 3.604 15.580 ( -0.509 -4.243 -2.710) 5.061 16.302 ( -0.496 1.062 1.393) 1.820 16.319 ( 0.333 -0.327 0.358) 0.588 16.346 ( 0.466 -0.618 -0.513) 0.928 16.348 ( -0.245 -0.512 -1.284) 1.403 ======================= Grid point 93 (52/52) ======================= q-point: (-0.20 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( -3.346 6.811 -0.515) 7.606 0.783 ( -1.366 3.235 3.199) 4.750 0.863 ( 0.344 0.333 3.141) 3.177 0.913 ( -2.904 -1.881 0.583) 3.509 0.971 ( 2.353 1.427 0.736) 2.848 1.002 ( 5.218 1.380 1.353) 5.564 1.052 ( -0.872 1.138 -1.731) 2.247 1.094 ( -1.156 3.387 -3.149) 4.767 1.117 ( 0.946 1.533 1.370) 2.264 1.147 ( -1.817 -0.415 -3.019) 3.548 1.187 ( 1.175 0.979 -3.059) 3.420 1.243 ( 1.411 -0.573 -0.186) 1.534 1.265 ( -2.737 2.543 0.021) 3.736 1.278 ( 0.930 0.894 -0.819) 1.528 1.305 ( 0.525 4.431 -1.946) 4.868 1.333 ( 1.970 3.161 1.615) 4.059 1.373 ( 0.312 -1.989 -4.360) 4.802 1.406 ( 1.791 -1.760 0.475) 2.556 1.412 ( -0.398 -1.656 2.243) 2.816 1.423 ( 2.347 -1.681 -0.272) 2.900 1.470 ( -1.486 0.166 -0.723) 1.660 1.513 ( -0.058 -2.981 1.175) 3.204 1.538 ( 0.672 1.867 2.562) 3.241 1.574 ( 1.302 -0.957 3.563) 3.912 1.606 ( -2.222 0.182 0.479) 2.280 1.615 ( -2.444 -1.005 1.121) 2.870 1.623 ( 2.385 2.560 1.786) 3.928 1.676 ( 0.906 -1.898 2.360) 3.161 1.702 ( 0.375 -0.855 -1.064) 1.415 1.725 ( -1.100 -2.828 -1.727) 3.492 1.778 ( 2.584 0.853 1.302) 3.016 1.794 ( 1.004 0.427 4.706) 4.831 1.821 ( 1.732 -0.372 -0.000) 1.772 1.837 ( 2.087 -2.504 -1.617) 3.639 1.909 ( 3.199 -0.110 -1.616) 3.585 1.937 ( 1.452 -2.006 -0.636) 2.557 2.005 ( 0.312 0.409 -0.307) 0.599 2.009 ( -1.381 2.887 0.641) 3.264 2.014 ( -0.199 -0.084 0.160) 0.269 2.070 ( 0.344 -3.956 0.714) 4.034 2.122 ( 0.252 2.575 0.093) 2.589 2.181 ( -2.372 -1.915 -1.821) 3.550 2.212 ( -3.224 1.794 -1.585) 4.015 2.234 ( -0.168 0.370 -2.312) 2.347 2.292 ( 3.713 0.536 1.087) 3.906 2.299 ( 0.701 -1.186 2.447) 2.808 2.432 ( 1.869 4.158 -2.696) 5.297 2.488 ( 2.205 1.136 -1.184) 2.748 2.505 ( -2.090 0.531 -0.033) 2.156 2.527 ( -0.549 -3.780 -2.538) 4.586 2.616 ( 1.612 0.869 2.678) 3.244 2.634 ( 1.302 -1.310 1.145) 2.173 2.694 ( -0.569 1.393 1.795) 2.343 2.699 ( 1.117 0.816 -1.461) 2.012 2.758 ( -1.705 -0.150 -1.491) 2.270 2.798 ( 0.500 -3.144 -3.071) 4.423 2.977 ( -0.793 -0.235 2.878) 2.995 2.987 ( -2.050 -1.248 4.016) 4.679 3.013 ( -0.166 0.915 -0.833) 1.249 3.027 ( -1.246 -0.478 -1.326) 1.881 3.215 ( 0.542 0.502 0.470) 0.876 3.246 ( 0.900 -2.396 -0.167) 2.565 3.358 ( 2.816 0.375 -1.315) 3.130 3.376 ( 0.943 -1.497 -1.018) 2.041 3.586 ( 5.531 2.186 2.056) 6.292 3.596 ( 5.102 1.272 1.787) 5.554 3.753 ( -0.078 -1.216 1.742) 2.126 3.780 ( 0.220 -2.611 -1.433) 2.986 3.877 ( -1.829 -2.182 1.884) 3.414 3.915 ( -1.519 -5.523 1.084) 5.830 3.963 ( -7.399 2.115 0.153) 7.697 3.987 ( -5.917 -0.699 -2.595) 6.499 5.117 ( 2.278 0.807 1.084) 2.648 5.151 ( 3.158 -2.736 0.914) 4.277 5.362 ( -5.870 1.360 -0.987) 6.106 5.395 ( -5.449 -1.553 -1.730) 5.924 5.546 ( -0.927 0.610 0.739) 1.333 5.581 ( -0.560 -2.699 -0.389) 2.784 5.658 ( -4.723 1.205 -1.776) 5.188 5.713 ( -6.818 -3.407 0.685) 7.652 5.999 ( -3.123 1.234 11.281) 11.770 6.045 ( -2.600 -3.382 8.763) 9.746 6.281 ( 8.917 12.671 0.086) 15.495 6.548 ( 9.857 -13.501 -0.621) 16.728 6.828 ( -6.820 9.818 -7.226) 13.968 6.922 ( -0.265 1.444 -5.872) 6.052 7.041 ( -6.391 1.063 -10.106) 12.005 7.130 ( -2.055 -5.411 -1.774) 6.054 7.309 ( 1.748 9.045 9.894) 13.519 7.378 ( 6.267 3.081 2.236) 7.332 7.558 ( 3.626 -3.420 -0.653) 5.027 7.593 ( 0.772 -7.139 2.281) 7.535 14.348 ( -1.202 1.448 3.845) 4.280 14.376 ( -0.343 -1.003 2.709) 2.909 14.423 ( 0.608 0.228 -1.433) 1.573 14.442 ( 1.868 -1.263 -2.958) 3.720 14.558 ( 1.338 2.481 2.131) 3.534 14.604 ( 2.305 -1.876 3.856) 4.869 14.727 ( 1.794 2.698 -1.692) 3.655 14.780 ( 3.167 -2.557 -0.246) 4.077 15.122 ( -7.614 4.198 -10.394) 13.551 15.219 ( -8.426 -5.409 -9.479) 13.788 15.569 ( 3.681 3.789 7.493) 9.168 15.640 ( 2.508 -3.368 5.568) 6.975 16.305 ( -0.216 1.451 1.404) 2.031 16.330 ( 0.587 -0.324 0.185) 0.696 16.339 ( 0.248 -0.312 -0.884) 0.970 16.352 ( 0.009 -1.282 0.289) 1.315 =================== 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 3/18900 10.0 3.569 3.766 4.600 0.000 0.040 0.000 3/18900 20.0 1.030 1.061 1.293 0.000 0.020 0.000 3/18900 30.0 0.600 0.608 0.747 0.000 0.010 0.000 3/18900 40.0 0.433 0.438 0.536 0.000 0.005 0.000 3/18900 50.0 0.345 0.352 0.425 0.000 0.003 0.000 3/18900 60.0 0.290 0.301 0.356 0.000 0.002 0.000 3/18900 70.0 0.253 0.266 0.309 0.000 0.002 0.000 3/18900 80.0 0.226 0.242 0.275 0.000 0.002 0.000 3/18900 90.0 0.205 0.222 0.249 0.000 0.002 0.000 3/18900 100.0 0.188 0.206 0.228 0.000 0.002 0.000 3/18900 110.0 0.174 0.193 0.211 0.000 0.003 0.000 3/18900 120.0 0.163 0.182 0.197 0.000 0.003 0.000 3/18900 130.0 0.153 0.171 0.185 0.000 0.004 0.000 3/18900 140.0 0.144 0.162 0.175 0.000 0.004 0.000 3/18900 150.0 0.137 0.154 0.166 0.000 0.004 0.000 3/18900 160.0 0.130 0.147 0.158 0.000 0.005 0.000 3/18900 170.0 0.124 0.140 0.150 0.000 0.005 0.000 3/18900 180.0 0.118 0.134 0.144 0.000 0.005 0.000 3/18900 190.0 0.113 0.128 0.138 0.000 0.005 0.000 3/18900 200.0 0.108 0.123 0.132 0.000 0.006 0.000 3/18900 210.0 0.104 0.119 0.127 0.000 0.006 0.000 3/18900 220.0 0.100 0.114 0.123 0.000 0.006 0.000 3/18900 230.0 0.097 0.110 0.118 0.000 0.006 0.000 3/18900 240.0 0.093 0.106 0.114 0.000 0.006 0.000 3/18900 250.0 0.090 0.102 0.111 0.000 0.006 0.000 3/18900 260.0 0.087 0.099 0.107 0.000 0.006 0.000 3/18900 270.0 0.084 0.096 0.104 0.000 0.006 0.000 3/18900 280.0 0.082 0.093 0.101 0.000 0.006 0.000 3/18900 290.0 0.079 0.090 0.098 0.000 0.006 0.000 3/18900 300.0 0.077 0.087 0.095 0.000 0.006 0.000 3/18900 310.0 0.075 0.085 0.092 0.000 0.006 0.000 3/18900 320.0 0.073 0.083 0.090 0.000 0.006 0.000 3/18900 330.0 0.071 0.080 0.087 0.000 0.006 0.000 3/18900 340.0 0.069 0.078 0.085 0.000 0.006 0.000 3/18900 350.0 0.067 0.076 0.083 0.000 0.005 0.000 3/18900 360.0 0.065 0.074 0.081 0.000 0.005 0.000 3/18900 370.0 0.064 0.072 0.079 0.000 0.005 0.000 3/18900 380.0 0.062 0.071 0.077 0.000 0.005 0.000 3/18900 390.0 0.061 0.069 0.075 0.000 0.005 0.000 3/18900 400.0 0.059 0.067 0.074 0.000 0.005 0.000 3/18900 410.0 0.058 0.066 0.072 0.000 0.005 0.000 3/18900 420.0 0.057 0.064 0.070 0.000 0.005 0.000 3/18900 430.0 0.056 0.063 0.069 0.000 0.005 0.000 3/18900 440.0 0.054 0.062 0.068 0.000 0.005 0.000 3/18900 450.0 0.053 0.060 0.066 0.000 0.005 0.000 3/18900 460.0 0.052 0.059 0.065 0.000 0.005 0.000 3/18900 470.0 0.051 0.058 0.064 0.000 0.005 0.000 3/18900 480.0 0.050 0.057 0.062 0.000 0.005 0.000 3/18900 490.0 0.049 0.056 0.061 0.000 0.005 0.000 3/18900 500.0 0.048 0.055 0.060 0.000 0.004 0.000 3/18900 510.0 0.047 0.054 0.059 0.000 0.004 0.000 3/18900 520.0 0.046 0.053 0.058 0.000 0.004 0.000 3/18900 530.0 0.046 0.052 0.057 0.000 0.004 0.000 3/18900 540.0 0.045 0.051 0.056 0.000 0.004 0.000 3/18900 550.0 0.044 0.050 0.055 0.000 0.004 0.000 3/18900 560.0 0.043 0.049 0.054 0.000 0.004 0.000 3/18900 570.0 0.043 0.048 0.053 0.000 0.004 0.000 3/18900 580.0 0.042 0.047 0.052 0.000 0.004 0.000 3/18900 590.0 0.041 0.047 0.051 0.000 0.004 0.000 3/18900 600.0 0.041 0.046 0.051 0.000 0.004 0.000 3/18900 610.0 0.040 0.045 0.050 0.000 0.004 0.000 3/18900 620.0 0.039 0.044 0.049 0.000 0.004 0.000 3/18900 630.0 0.039 0.044 0.048 0.000 0.004 0.000 3/18900 640.0 0.038 0.043 0.048 0.000 0.004 0.000 3/18900 650.0 0.038 0.042 0.047 0.000 0.004 0.000 3/18900 660.0 0.037 0.042 0.046 0.000 0.004 0.000 3/18900 670.0 0.036 0.041 0.045 0.000 0.004 0.000 3/18900 680.0 0.036 0.041 0.045 0.000 0.004 0.000 3/18900 690.0 0.035 0.040 0.044 0.000 0.003 0.000 3/18900 700.0 0.035 0.040 0.044 0.000 0.003 0.000 3/18900 710.0 0.034 0.039 0.043 0.000 0.003 0.000 3/18900 720.0 0.034 0.038 0.042 0.000 0.003 0.000 3/18900 730.0 0.034 0.038 0.042 0.000 0.003 0.000 3/18900 740.0 0.033 0.037 0.041 0.000 0.003 0.000 3/18900 750.0 0.033 0.037 0.041 0.000 0.003 0.000 3/18900 760.0 0.032 0.036 0.040 0.000 0.003 0.000 3/18900 770.0 0.032 0.036 0.040 0.000 0.003 0.000 3/18900 780.0 0.031 0.036 0.039 0.000 0.003 0.000 3/18900 790.0 0.031 0.035 0.039 0.000 0.003 0.000 3/18900 800.0 0.031 0.035 0.038 0.000 0.003 0.000 3/18900 810.0 0.030 0.034 0.038 0.000 0.003 0.000 3/18900 820.0 0.030 0.034 0.037 0.000 0.003 0.000 3/18900 830.0 0.030 0.033 0.037 0.000 0.003 0.000 3/18900 840.0 0.029 0.033 0.037 0.000 0.003 0.000 3/18900 850.0 0.029 0.033 0.036 0.000 0.003 0.000 3/18900 860.0 0.029 0.032 0.036 0.000 0.003 0.000 3/18900 870.0 0.028 0.032 0.035 0.000 0.003 0.000 3/18900 880.0 0.028 0.032 0.035 0.000 0.003 0.000 3/18900 890.0 0.028 0.031 0.035 0.000 0.003 0.000 3/18900 900.0 0.027 0.031 0.034 0.000 0.003 0.000 3/18900 910.0 0.027 0.031 0.034 0.000 0.003 0.000 3/18900 920.0 0.027 0.030 0.033 0.000 0.003 0.000 3/18900 930.0 0.026 0.030 0.033 0.000 0.003 0.000 3/18900 940.0 0.026 0.030 0.033 0.000 0.003 0.000 3/18900 950.0 0.026 0.029 0.032 0.000 0.003 0.000 3/18900 960.0 0.026 0.029 0.032 0.000 0.003 0.000 3/18900 970.0 0.025 0.029 0.032 0.000 0.003 0.000 3/18900 980.0 0.025 0.028 0.031 0.000 0.003 0.000 3/18900 990.0 0.025 0.028 0.031 0.000 0.003 0.000 3/18900 1000.0 0.025 0.028 0.031 0.000 0.003 0.000 3/18900 Thermal conductivity related properties were written into "kappa-m575.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:44:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|