----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:10:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.929418810000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.493210430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.659290670000000 Atomic positions (fractional): *1 Cu 0.70189157674726 0.25000000000000 0.04716837236831 63.546 2 Cu 0.79810842325274 0.75000000000000 0.54716837236831 63.546 3 Cu 0.29810842325274 0.75000000000000 0.95283162763169 63.546 4 Cu 0.20189157674726 0.25000000000000 0.45283162763169 63.546 *5 Cu 0.10408059663047 0.05218310786488 0.26878705998450 63.546 6 Cu 0.39591940336953 0.94781689213512 0.76878705998450 63.546 7 Cu 0.60408059663047 0.44781689213512 0.23121294001550 63.546 8 Cu 0.89591940336953 0.55218310786488 0.73121294001550 63.546 9 Cu 0.89591940336953 0.94781689213512 0.73121294001550 63.546 10 Cu 0.60408059663047 0.05218310786488 0.23121294001550 63.546 11 Cu 0.39591940336953 0.55218310786488 0.76878705998450 63.546 12 Cu 0.10408059663047 0.44781689213512 0.26878705998450 63.546 *13 Se 0.84503532672923 0.94330417358091 0.34761717461310 78.960 14 Se 0.65496467327077 0.05669582641909 0.84761717461310 78.960 15 Se 0.15496467327076 0.44330417358091 0.65238282538690 78.960 16 Se 0.34503532672923 0.55669582641909 0.15238282538690 78.960 *17 Se 0.00135882801621 0.25000000000000 0.14091406549985 78.960 18 Se 0.49864117198379 0.75000000000000 0.64091406549985 78.960 19 Se 0.50135882801621 0.25000000000000 0.35908593450015 78.960 20 Se 0.99864117198379 0.75000000000000 0.85908593450015 78.960 21 Se 0.15496467327076 0.05669582641909 0.65238282538690 78.960 22 Se 0.34503532672923 0.94330417358091 0.15238282538690 78.960 23 Se 0.65496467327077 0.44330417358091 0.84761717461310 78.960 24 Se 0.84503532672923 0.55669582641909 0.34761717461310 78.960 *25 Sb 0.74680484792816 0.75000000000000 0.11297676797806 121.760 26 Sb 0.75319515207184 0.25000000000000 0.61297676797806 121.760 27 Sb 0.24680484792816 0.75000000000000 0.38702323202194 121.760 28 Sb 0.25319515207184 0.25000000000000 0.88702323202194 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.929418810000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.493210430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.659290670000000 Atomic positions (fractional): *1 Cu 0.70189157674726 0.25000000000000 0.04716837236831 63.546 > 1 2 Cu 0.79810842325274 0.75000000000000 0.54716837236831 63.546 > 2 3 Cu 0.29810842325274 0.75000000000000 0.95283162763169 63.546 > 3 4 Cu 0.20189157674726 0.25000000000000 0.45283162763169 63.546 > 4 *5 Cu 0.10408059663047 0.05218310786488 0.26878705998450 63.546 > 5 6 Cu 0.39591940336953 0.94781689213512 0.76878705998450 63.546 > 6 7 Cu 0.60408059663047 0.44781689213512 0.23121294001550 63.546 > 7 8 Cu 0.89591940336953 0.55218310786488 0.73121294001550 63.546 > 8 9 Cu 0.89591940336953 0.94781689213512 0.73121294001550 63.546 > 9 10 Cu 0.60408059663047 0.05218310786488 0.23121294001550 63.546 > 10 11 Cu 0.39591940336953 0.55218310786488 0.76878705998450 63.546 > 11 12 Cu 0.10408059663047 0.44781689213512 0.26878705998450 63.546 > 12 *13 Se 0.84503532672923 0.94330417358091 0.34761717461310 78.960 > 13 14 Se 0.65496467327077 0.05669582641909 0.84761717461310 78.960 > 14 15 Se 0.15496467327076 0.44330417358091 0.65238282538690 78.960 > 15 16 Se 0.34503532672923 0.55669582641909 0.15238282538690 78.960 > 16 *17 Se 0.00135882801621 0.25000000000000 0.14091406549985 78.960 > 17 18 Se 0.49864117198379 0.75000000000000 0.64091406549985 78.960 > 18 19 Se 0.50135882801621 0.25000000000000 0.35908593450015 78.960 > 19 20 Se 0.99864117198379 0.75000000000000 0.85908593450015 78.960 > 20 21 Se 0.15496467327076 0.05669582641909 0.65238282538690 78.960 > 21 22 Se 0.34503532672923 0.94330417358091 0.15238282538690 78.960 > 22 23 Se 0.65496467327077 0.44330417358091 0.84761717461310 78.960 > 23 24 Se 0.84503532672923 0.55669582641909 0.34761717461310 78.960 > 24 *25 Sb 0.74680484792816 0.75000000000000 0.11297676797806 121.760 > 25 26 Sb 0.75319515207184 0.25000000000000 0.61297676797806 121.760 > 26 27 Sb 0.24680484792816 0.75000000000000 0.38702323202194 121.760 > 27 28 Sb 0.25319515207184 0.25000000000000 0.88702323202194 121.760 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.858837619999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.493210430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.318581340000000 Atomic positions (fractional): *1 Cu 0.35094578837363 0.25000000000000 0.02358418618415 63.546 > 1 2 Cu 0.85094578837363 0.25000000000000 0.02358418618415 63.546 > 1 3 Cu 0.35094578837363 0.25000000000000 0.52358418618415 63.546 > 1 4 Cu 0.85094578837363 0.25000000000000 0.52358418618415 63.546 > 1 5 Cu 0.39905421162637 0.75000000000000 0.27358418618415 63.546 > 2 6 Cu 0.89905421162637 0.75000000000000 0.27358418618415 63.546 > 2 7 Cu 0.39905421162637 0.75000000000000 0.77358418618415 63.546 > 2 8 Cu 0.89905421162637 0.75000000000000 0.77358418618415 63.546 > 2 9 Cu 0.14905421162637 0.75000000000000 0.47641581381585 63.546 > 3 10 Cu 0.64905421162637 0.75000000000000 0.47641581381585 63.546 > 3 11 Cu 0.14905421162637 0.75000000000000 0.97641581381585 63.546 > 3 12 Cu 0.64905421162637 0.75000000000000 0.97641581381585 63.546 > 3 13 Cu 0.10094578837363 0.25000000000000 0.22641581381585 63.546 > 4 14 Cu 0.60094578837363 0.25000000000000 0.22641581381585 63.546 > 4 15 Cu 0.10094578837363 0.25000000000000 0.72641581381585 63.546 > 4 16 Cu 0.60094578837363 0.25000000000000 0.72641581381585 63.546 > 4 *17 Cu 0.05204029831523 0.05218310786488 0.13439352999225 63.546 > 5 18 Cu 0.55204029831523 0.05218310786488 0.13439352999225 63.546 > 5 19 Cu 0.05204029831523 0.05218310786488 0.63439352999225 63.546 > 5 20 Cu 0.55204029831523 0.05218310786488 0.63439352999225 63.546 > 5 21 Cu 0.19795970168477 0.94781689213512 0.38439352999225 63.546 > 6 22 Cu 0.69795970168477 0.94781689213512 0.38439352999225 63.546 > 6 23 Cu 0.19795970168477 0.94781689213512 0.88439352999225 63.546 > 6 24 Cu 0.69795970168477 0.94781689213512 0.88439352999225 63.546 > 6 25 Cu 0.30204029831523 0.44781689213512 0.11560647000775 63.546 > 7 26 Cu 0.80204029831523 0.44781689213512 0.11560647000775 63.546 > 7 27 Cu 0.30204029831523 0.44781689213512 0.61560647000775 63.546 > 7 28 Cu 0.80204029831523 0.44781689213512 0.61560647000775 63.546 > 7 29 Cu 0.44795970168477 0.55218310786488 0.36560647000775 63.546 > 8 30 Cu 0.94795970168477 0.55218310786488 0.36560647000775 63.546 > 8 31 Cu 0.44795970168477 0.55218310786488 0.86560647000775 63.546 > 8 32 Cu 0.94795970168477 0.55218310786488 0.86560647000775 63.546 > 8 33 Cu 0.44795970168477 0.94781689213512 0.36560647000775 63.546 > 9 34 Cu 0.94795970168477 0.94781689213512 0.36560647000775 63.546 > 9 35 Cu 0.44795970168477 0.94781689213512 0.86560647000775 63.546 > 9 36 Cu 0.94795970168477 0.94781689213512 0.86560647000775 63.546 > 9 37 Cu 0.30204029831523 0.05218310786488 0.11560647000775 63.546 > 10 38 Cu 0.80204029831523 0.05218310786488 0.11560647000775 63.546 > 10 39 Cu 0.30204029831523 0.05218310786488 0.61560647000775 63.546 > 10 40 Cu 0.80204029831523 0.05218310786488 0.61560647000775 63.546 > 10 41 Cu 0.19795970168477 0.55218310786488 0.38439352999225 63.546 > 11 42 Cu 0.69795970168477 0.55218310786488 0.38439352999225 63.546 > 11 43 Cu 0.19795970168477 0.55218310786488 0.88439352999225 63.546 > 11 44 Cu 0.69795970168477 0.55218310786488 0.88439352999225 63.546 > 11 45 Cu 0.05204029831523 0.44781689213512 0.13439352999225 63.546 > 12 46 Cu 0.55204029831523 0.44781689213512 0.13439352999225 63.546 > 12 47 Cu 0.05204029831523 0.44781689213512 0.63439352999225 63.546 > 12 48 Cu 0.55204029831523 0.44781689213512 0.63439352999225 63.546 > 12 *49 Se 0.42251766336462 0.94330417358091 0.17380858730655 78.960 > 13 50 Se 0.92251766336462 0.94330417358091 0.17380858730655 78.960 > 13 51 Se 0.42251766336462 0.94330417358091 0.67380858730655 78.960 > 13 52 Se 0.92251766336462 0.94330417358091 0.67380858730655 78.960 > 13 53 Se 0.32748233663538 0.05669582641909 0.42380858730655 78.960 > 14 54 Se 0.82748233663538 0.05669582641909 0.42380858730655 78.960 > 14 55 Se 0.32748233663538 0.05669582641909 0.92380858730655 78.960 > 14 56 Se 0.82748233663538 0.05669582641909 0.92380858730655 78.960 > 14 57 Se 0.07748233663538 0.44330417358091 0.32619141269345 78.960 > 15 58 Se 0.57748233663538 0.44330417358091 0.32619141269345 78.960 > 15 59 Se 0.07748233663538 0.44330417358091 0.82619141269345 78.960 > 15 60 Se 0.57748233663538 0.44330417358091 0.82619141269345 78.960 > 15 61 Se 0.17251766336462 0.55669582641909 0.07619141269345 78.960 > 16 62 Se 0.67251766336462 0.55669582641909 0.07619141269345 78.960 > 16 63 Se 0.17251766336462 0.55669582641909 0.57619141269345 78.960 > 16 64 Se 0.67251766336462 0.55669582641909 0.57619141269345 78.960 > 16 *65 Se 0.00067941400810 0.25000000000000 0.07045703274992 78.960 > 17 66 Se 0.50067941400810 0.25000000000000 0.07045703274992 78.960 > 17 67 Se 0.00067941400810 0.25000000000000 0.57045703274992 78.960 > 17 68 Se 0.50067941400810 0.25000000000000 0.57045703274992 78.960 > 17 69 Se 0.24932058599190 0.75000000000000 0.32045703274992 78.960 > 18 70 Se 0.74932058599190 0.75000000000000 0.32045703274992 78.960 > 18 71 Se 0.24932058599190 0.75000000000000 0.82045703274992 78.960 > 18 72 Se 0.74932058599190 0.75000000000000 0.82045703274992 78.960 > 18 73 Se 0.25067941400810 0.25000000000000 0.17954296725008 78.960 > 19 74 Se 0.75067941400810 0.25000000000000 0.17954296725008 78.960 > 19 75 Se 0.25067941400810 0.25000000000000 0.67954296725008 78.960 > 19 76 Se 0.75067941400810 0.25000000000000 0.67954296725008 78.960 > 19 77 Se 0.49932058599190 0.75000000000000 0.42954296725008 78.960 > 20 78 Se 0.99932058599190 0.75000000000000 0.42954296725008 78.960 > 20 79 Se 0.49932058599190 0.75000000000000 0.92954296725008 78.960 > 20 80 Se 0.99932058599190 0.75000000000000 0.92954296725008 78.960 > 20 81 Se 0.07748233663538 0.05669582641909 0.32619141269345 78.960 > 21 82 Se 0.57748233663538 0.05669582641909 0.32619141269345 78.960 > 21 83 Se 0.07748233663538 0.05669582641909 0.82619141269345 78.960 > 21 84 Se 0.57748233663538 0.05669582641909 0.82619141269345 78.960 > 21 85 Se 0.17251766336462 0.94330417358091 0.07619141269345 78.960 > 22 86 Se 0.67251766336462 0.94330417358091 0.07619141269345 78.960 > 22 87 Se 0.17251766336462 0.94330417358091 0.57619141269345 78.960 > 22 88 Se 0.67251766336462 0.94330417358091 0.57619141269345 78.960 > 22 89 Se 0.32748233663538 0.44330417358091 0.42380858730655 78.960 > 23 90 Se 0.82748233663538 0.44330417358091 0.42380858730655 78.960 > 23 91 Se 0.32748233663538 0.44330417358091 0.92380858730655 78.960 > 23 92 Se 0.82748233663538 0.44330417358091 0.92380858730655 78.960 > 23 93 Se 0.42251766336462 0.55669582641909 0.17380858730655 78.960 > 24 94 Se 0.92251766336462 0.55669582641909 0.17380858730655 78.960 > 24 95 Se 0.42251766336462 0.55669582641909 0.67380858730655 78.960 > 24 96 Se 0.92251766336462 0.55669582641909 0.67380858730655 78.960 > 24 *97 Sb 0.37340242396408 0.75000000000000 0.05648838398903 121.760 > 25 98 Sb 0.87340242396408 0.75000000000000 0.05648838398903 121.760 > 25 99 Sb 0.37340242396408 0.75000000000000 0.55648838398903 121.760 > 25 100 Sb 0.87340242396408 0.75000000000000 0.55648838398903 121.760 > 25 101 Sb 0.37659757603592 0.25000000000000 0.30648838398903 121.760 > 26 102 Sb 0.87659757603592 0.25000000000000 0.30648838398903 121.760 > 26 103 Sb 0.37659757603592 0.25000000000000 0.80648838398903 121.760 > 26 104 Sb 0.87659757603592 0.25000000000000 0.80648838398903 121.760 > 26 105 Sb 0.12340242396408 0.75000000000000 0.19351161601097 121.760 > 27 106 Sb 0.62340242396408 0.75000000000000 0.19351161601097 121.760 > 27 107 Sb 0.12340242396408 0.75000000000000 0.69351161601097 121.760 > 27 108 Sb 0.62340242396408 0.75000000000000 0.69351161601097 121.760 > 27 109 Sb 0.12659757603592 0.25000000000000 0.44351161601097 121.760 > 28 110 Sb 0.62659757603592 0.25000000000000 0.44351161601097 121.760 > 28 111 Sb 0.12659757603592 0.25000000000000 0.94351161601097 121.760 > 28 112 Sb 0.62659757603592 0.25000000000000 0.94351161601097 121.760 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.6722882 0.0000000 0.0000000 0.0000000 17.6975707 0.0000000 0.0000000 0.0000000 17.2177745 -------------------------- Born effective charges -------------------------- 1 Cu 0.9063075 0.0000000 -0.3122395 0.0000000 0.8987746 0.0000000 0.1686162 0.0000000 0.6898465 2 Cu 0.9063075 0.0000000 0.3122395 0.0000000 0.8987746 0.0000000 -0.1686162 0.0000000 0.6898465 3 Cu 0.9063075 0.0000000 -0.3122395 0.0000000 0.8987746 0.0000000 0.1686162 0.0000000 0.6898465 4 Cu 0.9063075 0.0000000 0.3122395 0.0000000 0.8987746 0.0000000 -0.1686162 0.0000000 0.6898465 5 Cu 0.5851550 0.0074028 -0.2261484 -0.1075738 0.6520959 0.1433862 -0.0267039 0.2628455 0.6038499 6 Cu 0.5851550 0.0074028 0.2261484 -0.1075738 0.6520959 -0.1433862 0.0267039 -0.2628455 0.6038499 7 Cu 0.5851550 -0.0074028 0.2261484 0.1075738 0.6520959 0.1433862 0.0267039 0.2628455 0.6038499 8 Cu 0.5851550 -0.0074028 -0.2261484 0.1075738 0.6520959 -0.1433862 -0.0267039 -0.2628455 0.6038499 9 Cu 0.5851550 0.0074028 -0.2261484 -0.1075738 0.6520959 0.1433862 -0.0267039 0.2628455 0.6038499 10 Cu 0.5851550 0.0074028 0.2261484 -0.1075738 0.6520959 -0.1433862 0.0267039 -0.2628455 0.6038499 11 Cu 0.5851550 -0.0074028 0.2261484 0.1075738 0.6520959 0.1433862 0.0267039 0.2628455 0.6038499 12 Cu 0.5851550 -0.0074028 -0.2261484 0.1075738 0.6520959 -0.1433862 -0.0267039 -0.2628455 0.6038499 13 Se -0.9834586 0.0714942 -0.2062996 -0.3357461 -2.3558540 -0.6168128 -0.2823301 -0.5258603 -1.7384160 14 Se -0.9834586 0.0714942 0.2062996 -0.3357461 -2.3558540 0.6168128 0.2823301 0.5258603 -1.7384160 15 Se -0.9834586 -0.0714942 -0.2062996 0.3357461 -2.3558540 0.6168128 -0.2823301 0.5258603 -1.7384160 16 Se -0.9834586 -0.0714942 0.2062996 0.3357461 -2.3558540 -0.6168128 0.2823301 -0.5258603 -1.7384160 17 Se -1.5509550 0.0000000 0.6105477 0.0000000 -1.4449171 0.0000000 0.8641884 0.0000000 -2.1739551 18 Se -1.5509550 0.0000000 -0.6105477 0.0000000 -1.4449171 0.0000000 -0.8641884 0.0000000 -2.1739551 19 Se -1.5509550 0.0000000 -0.6105477 0.0000000 -1.4449171 0.0000000 -0.8641884 0.0000000 -2.1739551 20 Se -1.5509550 0.0000000 0.6105477 0.0000000 -1.4449171 0.0000000 0.8641884 0.0000000 -2.1739551 21 Se -0.9834586 0.0714942 -0.2062996 -0.3357461 -2.3558540 -0.6168128 -0.2823301 -0.5258603 -1.7384160 22 Se -0.9834586 0.0714942 0.2062996 -0.3357461 -2.3558540 0.6168128 0.2823301 0.5258603 -1.7384160 23 Se -0.9834586 -0.0714942 0.2062996 0.3357461 -2.3558540 -0.6168128 0.2823301 -0.5258603 -1.7384160 24 Se -0.9834586 -0.0714942 -0.2062996 0.3357461 -2.3558540 0.6168128 -0.2823301 0.5258603 -1.7384160 25 Sb 1.4412548 0.0000000 -0.7151674 0.0000000 3.9536586 0.0000000 -1.3905259 0.0000000 3.7532408 26 Sb 1.4412548 0.0000000 0.7151674 0.0000000 3.9536586 0.0000000 1.3905259 0.0000000 3.7532408 27 Sb 1.4412548 0.0000000 0.7151674 0.0000000 3.9536586 0.0000000 1.3905259 0.0000000 3.7532408 28 Sb 1.4412548 0.0000000 -0.7151674 0.0000000 3.9536586 0.0000000 -1.3905259 0.0000000 3.7532408 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1884 Number of blocks in projector: 1884 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: 464 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 320 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 320 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 260 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 260 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 260 Use standard eigh solver. Tree of FC basis block matrices: - (1884, 1851), data: False |-- (260, 255), data: True |-- (260, 255), data: True |-- (260, 255), data: True |-- (320, 316), data: True |-- (320, 316), data: True |-- (464, 454), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 480 - Time: 3.076 Solver_block: 200 / 480 - Time: 3.127 Solver_block: 300 / 480 - Time: 3.036 Solver_block: 400 / 480 - Time: 3.020 Solver_block: 480 / 480 - Time: 2.495 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.900 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1884 Number of blocks in projector: 1884 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: 464 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 320 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 320 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 260 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 260 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 260 Use standard eigh solver. Tree of FC basis block matrices: - (1884, 1851), data: False |-- (260, 255), data: True |-- (260, 255), data: True |-- (260, 255), data: True |-- (320, 316), data: True |-- (320, 316), data: True |-- (464, 454), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:11:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:11:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.929418810000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.493210430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.659290670000000 Atomic positions (fractional): 1 Cu 0.70189157674726 0.25000000000000 0.04716837236831 63.546 2 Cu 0.79810842325274 0.75000000000000 0.54716837236831 63.546 3 Cu 0.29810842325274 0.75000000000000 0.95283162763169 63.546 4 Cu 0.20189157674726 0.25000000000000 0.45283162763169 63.546 5 Cu 0.10408059663047 0.05218310786488 0.26878705998450 63.546 6 Cu 0.39591940336953 0.94781689213512 0.76878705998450 63.546 7 Cu 0.60408059663047 0.44781689213512 0.23121294001550 63.546 8 Cu 0.89591940336953 0.55218310786488 0.73121294001550 63.546 9 Cu 0.89591940336953 0.94781689213512 0.73121294001550 63.546 10 Cu 0.60408059663047 0.05218310786488 0.23121294001550 63.546 11 Cu 0.39591940336953 0.55218310786488 0.76878705998450 63.546 12 Cu 0.10408059663047 0.44781689213512 0.26878705998450 63.546 13 Se 0.84503532672923 0.94330417358091 0.34761717461310 78.960 14 Se 0.65496467327077 0.05669582641909 0.84761717461310 78.960 15 Se 0.15496467327076 0.44330417358091 0.65238282538690 78.960 16 Se 0.34503532672923 0.55669582641909 0.15238282538690 78.960 17 Se 0.00135882801621 0.25000000000000 0.14091406549985 78.960 18 Se 0.49864117198379 0.75000000000000 0.64091406549985 78.960 19 Se 0.50135882801621 0.25000000000000 0.35908593450015 78.960 20 Se 0.99864117198379 0.75000000000000 0.85908593450015 78.960 21 Se 0.15496467327076 0.05669582641909 0.65238282538690 78.960 22 Se 0.34503532672923 0.94330417358091 0.15238282538690 78.960 23 Se 0.65496467327077 0.44330417358091 0.84761717461310 78.960 24 Se 0.84503532672923 0.55669582641909 0.34761717461310 78.960 25 Sb 0.74680484792816 0.75000000000000 0.11297676797806 121.760 26 Sb 0.75319515207184 0.25000000000000 0.61297676797806 121.760 27 Sb 0.24680484792816 0.75000000000000 0.38702323202194 121.760 28 Sb 0.25319515207184 0.25000000000000 0.88702323202194 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.858837619999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.493210430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.318581340000000 Atomic positions (fractional): 1 Cu 0.35094578837363 0.25000000000000 0.02358418618415 63.546 > 1 2 Cu 0.85094578837363 0.25000000000000 0.02358418618415 63.546 > 1 3 Cu 0.35094578837363 0.25000000000000 0.52358418618415 63.546 > 1 4 Cu 0.85094578837363 0.25000000000000 0.52358418618415 63.546 > 1 5 Cu 0.39905421162637 0.75000000000000 0.27358418618415 63.546 > 5 6 Cu 0.89905421162637 0.75000000000000 0.27358418618415 63.546 > 5 7 Cu 0.39905421162637 0.75000000000000 0.77358418618415 63.546 > 5 8 Cu 0.89905421162637 0.75000000000000 0.77358418618415 63.546 > 5 9 Cu 0.14905421162637 0.75000000000000 0.47641581381585 63.546 > 9 10 Cu 0.64905421162637 0.75000000000000 0.47641581381585 63.546 > 9 11 Cu 0.14905421162637 0.75000000000000 0.97641581381585 63.546 > 9 12 Cu 0.64905421162637 0.75000000000000 0.97641581381585 63.546 > 9 13 Cu 0.10094578837363 0.25000000000000 0.22641581381585 63.546 > 13 14 Cu 0.60094578837363 0.25000000000000 0.22641581381585 63.546 > 13 15 Cu 0.10094578837363 0.25000000000000 0.72641581381585 63.546 > 13 16 Cu 0.60094578837363 0.25000000000000 0.72641581381585 63.546 > 13 17 Cu 0.05204029831523 0.05218310786488 0.13439352999225 63.546 > 17 18 Cu 0.55204029831523 0.05218310786488 0.13439352999225 63.546 > 17 19 Cu 0.05204029831523 0.05218310786488 0.63439352999225 63.546 > 17 20 Cu 0.55204029831523 0.05218310786488 0.63439352999225 63.546 > 17 21 Cu 0.19795970168477 0.94781689213512 0.38439352999225 63.546 > 21 22 Cu 0.69795970168477 0.94781689213512 0.38439352999225 63.546 > 21 23 Cu 0.19795970168477 0.94781689213512 0.88439352999225 63.546 > 21 24 Cu 0.69795970168477 0.94781689213512 0.88439352999225 63.546 > 21 25 Cu 0.30204029831523 0.44781689213512 0.11560647000775 63.546 > 25 26 Cu 0.80204029831523 0.44781689213512 0.11560647000775 63.546 > 25 27 Cu 0.30204029831523 0.44781689213512 0.61560647000775 63.546 > 25 28 Cu 0.80204029831523 0.44781689213512 0.61560647000775 63.546 > 25 29 Cu 0.44795970168477 0.55218310786488 0.36560647000775 63.546 > 29 30 Cu 0.94795970168477 0.55218310786488 0.36560647000775 63.546 > 29 31 Cu 0.44795970168477 0.55218310786488 0.86560647000775 63.546 > 29 32 Cu 0.94795970168477 0.55218310786488 0.86560647000775 63.546 > 29 33 Cu 0.44795970168477 0.94781689213512 0.36560647000775 63.546 > 33 34 Cu 0.94795970168477 0.94781689213512 0.36560647000775 63.546 > 33 35 Cu 0.44795970168477 0.94781689213512 0.86560647000775 63.546 > 33 36 Cu 0.94795970168477 0.94781689213512 0.86560647000775 63.546 > 33 37 Cu 0.30204029831523 0.05218310786488 0.11560647000775 63.546 > 37 38 Cu 0.80204029831523 0.05218310786488 0.11560647000775 63.546 > 37 39 Cu 0.30204029831523 0.05218310786488 0.61560647000775 63.546 > 37 40 Cu 0.80204029831523 0.05218310786488 0.61560647000775 63.546 > 37 41 Cu 0.19795970168477 0.55218310786488 0.38439352999225 63.546 > 41 42 Cu 0.69795970168477 0.55218310786488 0.38439352999225 63.546 > 41 43 Cu 0.19795970168477 0.55218310786488 0.88439352999225 63.546 > 41 44 Cu 0.69795970168477 0.55218310786488 0.88439352999225 63.546 > 41 45 Cu 0.05204029831523 0.44781689213512 0.13439352999225 63.546 > 45 46 Cu 0.55204029831523 0.44781689213512 0.13439352999225 63.546 > 45 47 Cu 0.05204029831523 0.44781689213512 0.63439352999225 63.546 > 45 48 Cu 0.55204029831523 0.44781689213512 0.63439352999225 63.546 > 45 49 Se 0.42251766336462 0.94330417358091 0.17380858730655 78.960 > 49 50 Se 0.92251766336462 0.94330417358091 0.17380858730655 78.960 > 49 51 Se 0.42251766336462 0.94330417358091 0.67380858730655 78.960 > 49 52 Se 0.92251766336462 0.94330417358091 0.67380858730655 78.960 > 49 53 Se 0.32748233663538 0.05669582641909 0.42380858730655 78.960 > 53 54 Se 0.82748233663538 0.05669582641909 0.42380858730655 78.960 > 53 55 Se 0.32748233663538 0.05669582641909 0.92380858730655 78.960 > 53 56 Se 0.82748233663538 0.05669582641909 0.92380858730655 78.960 > 53 57 Se 0.07748233663538 0.44330417358091 0.32619141269345 78.960 > 57 58 Se 0.57748233663538 0.44330417358091 0.32619141269345 78.960 > 57 59 Se 0.07748233663538 0.44330417358091 0.82619141269345 78.960 > 57 60 Se 0.57748233663538 0.44330417358091 0.82619141269345 78.960 > 57 61 Se 0.17251766336462 0.55669582641909 0.07619141269345 78.960 > 61 62 Se 0.67251766336462 0.55669582641909 0.07619141269345 78.960 > 61 63 Se 0.17251766336462 0.55669582641909 0.57619141269345 78.960 > 61 64 Se 0.67251766336462 0.55669582641909 0.57619141269345 78.960 > 61 65 Se 0.00067941400810 0.25000000000000 0.07045703274992 78.960 > 65 66 Se 0.50067941400810 0.25000000000000 0.07045703274992 78.960 > 65 67 Se 0.00067941400810 0.25000000000000 0.57045703274992 78.960 > 65 68 Se 0.50067941400810 0.25000000000000 0.57045703274992 78.960 > 65 69 Se 0.24932058599190 0.75000000000000 0.32045703274992 78.960 > 69 70 Se 0.74932058599190 0.75000000000000 0.32045703274992 78.960 > 69 71 Se 0.24932058599190 0.75000000000000 0.82045703274992 78.960 > 69 72 Se 0.74932058599190 0.75000000000000 0.82045703274992 78.960 > 69 73 Se 0.25067941400810 0.25000000000000 0.17954296725008 78.960 > 73 74 Se 0.75067941400810 0.25000000000000 0.17954296725008 78.960 > 73 75 Se 0.25067941400810 0.25000000000000 0.67954296725008 78.960 > 73 76 Se 0.75067941400810 0.25000000000000 0.67954296725008 78.960 > 73 77 Se 0.49932058599190 0.75000000000000 0.42954296725008 78.960 > 77 78 Se 0.99932058599190 0.75000000000000 0.42954296725008 78.960 > 77 79 Se 0.49932058599190 0.75000000000000 0.92954296725008 78.960 > 77 80 Se 0.99932058599190 0.75000000000000 0.92954296725008 78.960 > 77 81 Se 0.07748233663538 0.05669582641909 0.32619141269345 78.960 > 81 82 Se 0.57748233663538 0.05669582641909 0.32619141269345 78.960 > 81 83 Se 0.07748233663538 0.05669582641909 0.82619141269345 78.960 > 81 84 Se 0.57748233663538 0.05669582641909 0.82619141269345 78.960 > 81 85 Se 0.17251766336462 0.94330417358091 0.07619141269345 78.960 > 85 86 Se 0.67251766336462 0.94330417358091 0.07619141269345 78.960 > 85 87 Se 0.17251766336462 0.94330417358091 0.57619141269345 78.960 > 85 88 Se 0.67251766336462 0.94330417358091 0.57619141269345 78.960 > 85 89 Se 0.32748233663538 0.44330417358091 0.42380858730655 78.960 > 89 90 Se 0.82748233663538 0.44330417358091 0.42380858730655 78.960 > 89 91 Se 0.32748233663538 0.44330417358091 0.92380858730655 78.960 > 89 92 Se 0.82748233663538 0.44330417358091 0.92380858730655 78.960 > 89 93 Se 0.42251766336462 0.55669582641909 0.17380858730655 78.960 > 93 94 Se 0.92251766336462 0.55669582641909 0.17380858730655 78.960 > 93 95 Se 0.42251766336462 0.55669582641909 0.67380858730655 78.960 > 93 96 Se 0.92251766336462 0.55669582641909 0.67380858730655 78.960 > 93 97 Sb 0.37340242396408 0.75000000000000 0.05648838398903 121.760 > 97 98 Sb 0.87340242396408 0.75000000000000 0.05648838398903 121.760 > 97 99 Sb 0.37340242396408 0.75000000000000 0.55648838398903 121.760 > 97 100 Sb 0.87340242396408 0.75000000000000 0.55648838398903 121.760 > 97 101 Sb 0.37659757603592 0.25000000000000 0.30648838398903 121.760 > 101 102 Sb 0.87659757603592 0.25000000000000 0.30648838398903 121.760 > 101 103 Sb 0.37659757603592 0.25000000000000 0.80648838398903 121.760 > 101 104 Sb 0.87659757603592 0.25000000000000 0.80648838398903 121.760 > 101 105 Sb 0.12340242396408 0.75000000000000 0.19351161601097 121.760 > 105 106 Sb 0.62340242396408 0.75000000000000 0.19351161601097 121.760 > 105 107 Sb 0.12340242396408 0.75000000000000 0.69351161601097 121.760 > 105 108 Sb 0.62340242396408 0.75000000000000 0.69351161601097 121.760 > 105 109 Sb 0.12659757603592 0.25000000000000 0.44351161601097 121.760 > 109 110 Sb 0.62659757603592 0.25000000000000 0.44351161601097 121.760 > 109 111 Sb 0.12659757603592 0.25000000000000 0.94351161601097 121.760 > 109 112 Sb 0.62659757603592 0.25000000000000 0.94351161601097 121.760 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.6722882 0.0000000 0.0000000 0.0000000 17.6975707 0.0000000 0.0000000 0.0000000 17.2177745 -------------------------- Born effective charges -------------------------- 1 Cu 0.9063075 0.0000000 -0.3122395 0.0000000 0.8987746 0.0000000 0.1686162 0.0000000 0.6898465 2 Cu 0.9063075 0.0000000 0.3122395 0.0000000 0.8987746 0.0000000 -0.1686162 0.0000000 0.6898465 3 Cu 0.9063075 0.0000000 -0.3122395 0.0000000 0.8987746 0.0000000 0.1686162 0.0000000 0.6898465 4 Cu 0.9063075 0.0000000 0.3122395 0.0000000 0.8987746 0.0000000 -0.1686162 0.0000000 0.6898465 5 Cu 0.5851550 0.0074028 -0.2261484 -0.1075738 0.6520959 0.1433862 -0.0267039 0.2628455 0.6038499 6 Cu 0.5851550 0.0074028 0.2261484 -0.1075738 0.6520959 -0.1433862 0.0267039 -0.2628455 0.6038499 7 Cu 0.5851550 -0.0074028 0.2261484 0.1075738 0.6520959 0.1433862 0.0267039 0.2628455 0.6038499 8 Cu 0.5851550 -0.0074028 -0.2261484 0.1075738 0.6520959 -0.1433862 -0.0267039 -0.2628455 0.6038499 9 Cu 0.5851550 0.0074028 -0.2261484 -0.1075738 0.6520959 0.1433862 -0.0267039 0.2628455 0.6038499 10 Cu 0.5851550 0.0074028 0.2261484 -0.1075738 0.6520959 -0.1433862 0.0267039 -0.2628455 0.6038499 11 Cu 0.5851550 -0.0074028 0.2261484 0.1075738 0.6520959 0.1433862 0.0267039 0.2628455 0.6038499 12 Cu 0.5851550 -0.0074028 -0.2261484 0.1075738 0.6520959 -0.1433862 -0.0267039 -0.2628455 0.6038499 13 Se -0.9834586 0.0714942 -0.2062996 -0.3357461 -2.3558540 -0.6168128 -0.2823301 -0.5258603 -1.7384160 14 Se -0.9834586 0.0714942 0.2062996 -0.3357461 -2.3558540 0.6168128 0.2823301 0.5258603 -1.7384160 15 Se -0.9834586 -0.0714942 -0.2062996 0.3357461 -2.3558540 0.6168128 -0.2823301 0.5258603 -1.7384160 16 Se -0.9834586 -0.0714942 0.2062996 0.3357461 -2.3558540 -0.6168128 0.2823301 -0.5258603 -1.7384160 17 Se -1.5509550 0.0000000 0.6105477 0.0000000 -1.4449171 0.0000000 0.8641884 0.0000000 -2.1739551 18 Se -1.5509550 0.0000000 -0.6105477 0.0000000 -1.4449171 0.0000000 -0.8641884 0.0000000 -2.1739551 19 Se -1.5509550 0.0000000 -0.6105477 0.0000000 -1.4449171 0.0000000 -0.8641884 0.0000000 -2.1739551 20 Se -1.5509550 0.0000000 0.6105477 0.0000000 -1.4449171 0.0000000 0.8641884 0.0000000 -2.1739551 21 Se -0.9834586 0.0714942 -0.2062996 -0.3357461 -2.3558540 -0.6168128 -0.2823301 -0.5258603 -1.7384160 22 Se -0.9834586 0.0714942 0.2062996 -0.3357461 -2.3558540 0.6168128 0.2823301 0.5258603 -1.7384160 23 Se -0.9834586 -0.0714942 0.2062996 0.3357461 -2.3558540 -0.6168128 0.2823301 -0.5258603 -1.7384160 24 Se -0.9834586 -0.0714942 -0.2062996 0.3357461 -2.3558540 0.6168128 -0.2823301 0.5258603 -1.7384160 25 Sb 1.4412548 0.0000000 -0.7151674 0.0000000 3.9536586 0.0000000 -1.3905259 0.0000000 3.7532408 26 Sb 1.4412548 0.0000000 0.7151674 0.0000000 3.9536586 0.0000000 1.3905259 0.0000000 3.7532408 27 Sb 1.4412548 0.0000000 0.7151674 0.0000000 3.9536586 0.0000000 1.3905259 0.0000000 3.7532408 28 Sb 1.4412548 0.0000000 -0.7151674 0.0000000 3.9536586 0.0000000 -1.3905259 0.0000000 3.7532408 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:12:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:12:01]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.929418810000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.493210430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 6.659290670000000 Atomic positions (fractional): 1 Cu 0.70189157674726 0.25000000000000 0.04716837236831 63.546 2 Cu 0.79810842325274 0.75000000000000 0.54716837236831 63.546 3 Cu 0.29810842325274 0.75000000000000 0.95283162763169 63.546 4 Cu 0.20189157674726 0.25000000000000 0.45283162763169 63.546 5 Cu 0.10408059663047 0.05218310786488 0.26878705998450 63.546 6 Cu 0.39591940336953 0.94781689213512 0.76878705998450 63.546 7 Cu 0.60408059663047 0.44781689213512 0.23121294001550 63.546 8 Cu 0.89591940336953 0.55218310786488 0.73121294001550 63.546 9 Cu 0.89591940336953 0.94781689213512 0.73121294001550 63.546 10 Cu 0.60408059663047 0.05218310786488 0.23121294001550 63.546 11 Cu 0.39591940336953 0.55218310786488 0.76878705998450 63.546 12 Cu 0.10408059663047 0.44781689213512 0.26878705998450 63.546 13 Se 0.84503532672923 0.94330417358091 0.34761717461310 78.960 14 Se 0.65496467327077 0.05669582641909 0.84761717461310 78.960 15 Se 0.15496467327076 0.44330417358091 0.65238282538690 78.960 16 Se 0.34503532672923 0.55669582641909 0.15238282538690 78.960 17 Se 0.00135882801621 0.25000000000000 0.14091406549985 78.960 18 Se 0.49864117198379 0.75000000000000 0.64091406549985 78.960 19 Se 0.50135882801621 0.25000000000000 0.35908593450015 78.960 20 Se 0.99864117198379 0.75000000000000 0.85908593450015 78.960 21 Se 0.15496467327076 0.05669582641909 0.65238282538690 78.960 22 Se 0.34503532672923 0.94330417358091 0.15238282538690 78.960 23 Se 0.65496467327077 0.44330417358091 0.84761717461310 78.960 24 Se 0.84503532672923 0.55669582641909 0.34761717461310 78.960 25 Sb 0.74680484792816 0.75000000000000 0.11297676797806 121.760 26 Sb 0.75319515207184 0.25000000000000 0.61297676797806 121.760 27 Sb 0.24680484792816 0.75000000000000 0.38702323202194 121.760 28 Sb 0.25319515207184 0.25000000000000 0.88702323202194 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.858837619999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.493210430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.318581340000000 Atomic positions (fractional): 1 Cu 0.35094578837363 0.25000000000000 0.02358418618415 63.546 > 1 2 Cu 0.85094578837363 0.25000000000000 0.02358418618415 63.546 > 1 3 Cu 0.35094578837363 0.25000000000000 0.52358418618415 63.546 > 1 4 Cu 0.85094578837363 0.25000000000000 0.52358418618415 63.546 > 1 5 Cu 0.39905421162637 0.75000000000000 0.27358418618415 63.546 > 5 6 Cu 0.89905421162637 0.75000000000000 0.27358418618415 63.546 > 5 7 Cu 0.39905421162637 0.75000000000000 0.77358418618415 63.546 > 5 8 Cu 0.89905421162637 0.75000000000000 0.77358418618415 63.546 > 5 9 Cu 0.14905421162637 0.75000000000000 0.47641581381585 63.546 > 9 10 Cu 0.64905421162637 0.75000000000000 0.47641581381585 63.546 > 9 11 Cu 0.14905421162637 0.75000000000000 0.97641581381585 63.546 > 9 12 Cu 0.64905421162637 0.75000000000000 0.97641581381585 63.546 > 9 13 Cu 0.10094578837363 0.25000000000000 0.22641581381585 63.546 > 13 14 Cu 0.60094578837363 0.25000000000000 0.22641581381585 63.546 > 13 15 Cu 0.10094578837363 0.25000000000000 0.72641581381585 63.546 > 13 16 Cu 0.60094578837363 0.25000000000000 0.72641581381585 63.546 > 13 17 Cu 0.05204029831523 0.05218310786488 0.13439352999225 63.546 > 17 18 Cu 0.55204029831523 0.05218310786488 0.13439352999225 63.546 > 17 19 Cu 0.05204029831523 0.05218310786488 0.63439352999225 63.546 > 17 20 Cu 0.55204029831523 0.05218310786488 0.63439352999225 63.546 > 17 21 Cu 0.19795970168477 0.94781689213512 0.38439352999225 63.546 > 21 22 Cu 0.69795970168477 0.94781689213512 0.38439352999225 63.546 > 21 23 Cu 0.19795970168477 0.94781689213512 0.88439352999225 63.546 > 21 24 Cu 0.69795970168477 0.94781689213512 0.88439352999225 63.546 > 21 25 Cu 0.30204029831523 0.44781689213512 0.11560647000775 63.546 > 25 26 Cu 0.80204029831523 0.44781689213512 0.11560647000775 63.546 > 25 27 Cu 0.30204029831523 0.44781689213512 0.61560647000775 63.546 > 25 28 Cu 0.80204029831523 0.44781689213512 0.61560647000775 63.546 > 25 29 Cu 0.44795970168477 0.55218310786488 0.36560647000775 63.546 > 29 30 Cu 0.94795970168477 0.55218310786488 0.36560647000775 63.546 > 29 31 Cu 0.44795970168477 0.55218310786488 0.86560647000775 63.546 > 29 32 Cu 0.94795970168477 0.55218310786488 0.86560647000775 63.546 > 29 33 Cu 0.44795970168477 0.94781689213512 0.36560647000775 63.546 > 33 34 Cu 0.94795970168477 0.94781689213512 0.36560647000775 63.546 > 33 35 Cu 0.44795970168477 0.94781689213512 0.86560647000775 63.546 > 33 36 Cu 0.94795970168477 0.94781689213512 0.86560647000775 63.546 > 33 37 Cu 0.30204029831523 0.05218310786488 0.11560647000775 63.546 > 37 38 Cu 0.80204029831523 0.05218310786488 0.11560647000775 63.546 > 37 39 Cu 0.30204029831523 0.05218310786488 0.61560647000775 63.546 > 37 40 Cu 0.80204029831523 0.05218310786488 0.61560647000775 63.546 > 37 41 Cu 0.19795970168477 0.55218310786488 0.38439352999225 63.546 > 41 42 Cu 0.69795970168477 0.55218310786488 0.38439352999225 63.546 > 41 43 Cu 0.19795970168477 0.55218310786488 0.88439352999225 63.546 > 41 44 Cu 0.69795970168477 0.55218310786488 0.88439352999225 63.546 > 41 45 Cu 0.05204029831523 0.44781689213512 0.13439352999225 63.546 > 45 46 Cu 0.55204029831523 0.44781689213512 0.13439352999225 63.546 > 45 47 Cu 0.05204029831523 0.44781689213512 0.63439352999225 63.546 > 45 48 Cu 0.55204029831523 0.44781689213512 0.63439352999225 63.546 > 45 49 Se 0.42251766336462 0.94330417358091 0.17380858730655 78.960 > 49 50 Se 0.92251766336462 0.94330417358091 0.17380858730655 78.960 > 49 51 Se 0.42251766336462 0.94330417358091 0.67380858730655 78.960 > 49 52 Se 0.92251766336462 0.94330417358091 0.67380858730655 78.960 > 49 53 Se 0.32748233663538 0.05669582641909 0.42380858730655 78.960 > 53 54 Se 0.82748233663538 0.05669582641909 0.42380858730655 78.960 > 53 55 Se 0.32748233663538 0.05669582641909 0.92380858730655 78.960 > 53 56 Se 0.82748233663538 0.05669582641909 0.92380858730655 78.960 > 53 57 Se 0.07748233663538 0.44330417358091 0.32619141269345 78.960 > 57 58 Se 0.57748233663538 0.44330417358091 0.32619141269345 78.960 > 57 59 Se 0.07748233663538 0.44330417358091 0.82619141269345 78.960 > 57 60 Se 0.57748233663538 0.44330417358091 0.82619141269345 78.960 > 57 61 Se 0.17251766336462 0.55669582641909 0.07619141269345 78.960 > 61 62 Se 0.67251766336462 0.55669582641909 0.07619141269345 78.960 > 61 63 Se 0.17251766336462 0.55669582641909 0.57619141269345 78.960 > 61 64 Se 0.67251766336462 0.55669582641909 0.57619141269345 78.960 > 61 65 Se 0.00067941400810 0.25000000000000 0.07045703274992 78.960 > 65 66 Se 0.50067941400810 0.25000000000000 0.07045703274992 78.960 > 65 67 Se 0.00067941400810 0.25000000000000 0.57045703274992 78.960 > 65 68 Se 0.50067941400810 0.25000000000000 0.57045703274992 78.960 > 65 69 Se 0.24932058599190 0.75000000000000 0.32045703274992 78.960 > 69 70 Se 0.74932058599190 0.75000000000000 0.32045703274992 78.960 > 69 71 Se 0.24932058599190 0.75000000000000 0.82045703274992 78.960 > 69 72 Se 0.74932058599190 0.75000000000000 0.82045703274992 78.960 > 69 73 Se 0.25067941400810 0.25000000000000 0.17954296725008 78.960 > 73 74 Se 0.75067941400810 0.25000000000000 0.17954296725008 78.960 > 73 75 Se 0.25067941400810 0.25000000000000 0.67954296725008 78.960 > 73 76 Se 0.75067941400810 0.25000000000000 0.67954296725008 78.960 > 73 77 Se 0.49932058599190 0.75000000000000 0.42954296725008 78.960 > 77 78 Se 0.99932058599190 0.75000000000000 0.42954296725008 78.960 > 77 79 Se 0.49932058599190 0.75000000000000 0.92954296725008 78.960 > 77 80 Se 0.99932058599190 0.75000000000000 0.92954296725008 78.960 > 77 81 Se 0.07748233663538 0.05669582641909 0.32619141269345 78.960 > 81 82 Se 0.57748233663538 0.05669582641909 0.32619141269345 78.960 > 81 83 Se 0.07748233663538 0.05669582641909 0.82619141269345 78.960 > 81 84 Se 0.57748233663538 0.05669582641909 0.82619141269345 78.960 > 81 85 Se 0.17251766336462 0.94330417358091 0.07619141269345 78.960 > 85 86 Se 0.67251766336462 0.94330417358091 0.07619141269345 78.960 > 85 87 Se 0.17251766336462 0.94330417358091 0.57619141269345 78.960 > 85 88 Se 0.67251766336462 0.94330417358091 0.57619141269345 78.960 > 85 89 Se 0.32748233663538 0.44330417358091 0.42380858730655 78.960 > 89 90 Se 0.82748233663538 0.44330417358091 0.42380858730655 78.960 > 89 91 Se 0.32748233663538 0.44330417358091 0.92380858730655 78.960 > 89 92 Se 0.82748233663538 0.44330417358091 0.92380858730655 78.960 > 89 93 Se 0.42251766336462 0.55669582641909 0.17380858730655 78.960 > 93 94 Se 0.92251766336462 0.55669582641909 0.17380858730655 78.960 > 93 95 Se 0.42251766336462 0.55669582641909 0.67380858730655 78.960 > 93 96 Se 0.92251766336462 0.55669582641909 0.67380858730655 78.960 > 93 97 Sb 0.37340242396408 0.75000000000000 0.05648838398903 121.760 > 97 98 Sb 0.87340242396408 0.75000000000000 0.05648838398903 121.760 > 97 99 Sb 0.37340242396408 0.75000000000000 0.55648838398903 121.760 > 97 100 Sb 0.87340242396408 0.75000000000000 0.55648838398903 121.760 > 97 101 Sb 0.37659757603592 0.25000000000000 0.30648838398903 121.760 > 101 102 Sb 0.87659757603592 0.25000000000000 0.30648838398903 121.760 > 101 103 Sb 0.37659757603592 0.25000000000000 0.80648838398903 121.760 > 101 104 Sb 0.87659757603592 0.25000000000000 0.80648838398903 121.760 > 101 105 Sb 0.12340242396408 0.75000000000000 0.19351161601097 121.760 > 105 106 Sb 0.62340242396408 0.75000000000000 0.19351161601097 121.760 > 105 107 Sb 0.12340242396408 0.75000000000000 0.69351161601097 121.760 > 105 108 Sb 0.62340242396408 0.75000000000000 0.69351161601097 121.760 > 105 109 Sb 0.12659757603592 0.25000000000000 0.44351161601097 121.760 > 109 110 Sb 0.62659757603592 0.25000000000000 0.44351161601097 121.760 > 109 111 Sb 0.12659757603592 0.25000000000000 0.94351161601097 121.760 > 109 112 Sb 0.62659757603592 0.25000000000000 0.94351161601097 121.760 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 14.6722882 0.0000000 0.0000000 0.0000000 17.6975707 0.0000000 0.0000000 0.0000000 17.2177745 -------------------------- Born effective charges -------------------------- 1 Cu 0.9063075 0.0000000 -0.3122395 0.0000000 0.8987746 0.0000000 0.1686162 0.0000000 0.6898465 2 Cu 0.9063075 0.0000000 0.3122395 0.0000000 0.8987746 0.0000000 -0.1686162 0.0000000 0.6898465 3 Cu 0.9063075 0.0000000 -0.3122395 0.0000000 0.8987746 0.0000000 0.1686162 0.0000000 0.6898465 4 Cu 0.9063075 0.0000000 0.3122395 0.0000000 0.8987746 0.0000000 -0.1686162 0.0000000 0.6898465 5 Cu 0.5851550 0.0074028 -0.2261484 -0.1075738 0.6520959 0.1433862 -0.0267039 0.2628455 0.6038499 6 Cu 0.5851550 0.0074028 0.2261484 -0.1075738 0.6520959 -0.1433862 0.0267039 -0.2628455 0.6038499 7 Cu 0.5851550 -0.0074028 0.2261484 0.1075738 0.6520959 0.1433862 0.0267039 0.2628455 0.6038499 8 Cu 0.5851550 -0.0074028 -0.2261484 0.1075738 0.6520959 -0.1433862 -0.0267039 -0.2628455 0.6038499 9 Cu 0.5851550 0.0074028 -0.2261484 -0.1075738 0.6520959 0.1433862 -0.0267039 0.2628455 0.6038499 10 Cu 0.5851550 0.0074028 0.2261484 -0.1075738 0.6520959 -0.1433862 0.0267039 -0.2628455 0.6038499 11 Cu 0.5851550 -0.0074028 0.2261484 0.1075738 0.6520959 0.1433862 0.0267039 0.2628455 0.6038499 12 Cu 0.5851550 -0.0074028 -0.2261484 0.1075738 0.6520959 -0.1433862 -0.0267039 -0.2628455 0.6038499 13 Se -0.9834586 0.0714942 -0.2062996 -0.3357461 -2.3558540 -0.6168128 -0.2823301 -0.5258603 -1.7384160 14 Se -0.9834586 0.0714942 0.2062996 -0.3357461 -2.3558540 0.6168128 0.2823301 0.5258603 -1.7384160 15 Se -0.9834586 -0.0714942 -0.2062996 0.3357461 -2.3558540 0.6168128 -0.2823301 0.5258603 -1.7384160 16 Se -0.9834586 -0.0714942 0.2062996 0.3357461 -2.3558540 -0.6168128 0.2823301 -0.5258603 -1.7384160 17 Se -1.5509550 0.0000000 0.6105477 0.0000000 -1.4449171 0.0000000 0.8641884 0.0000000 -2.1739551 18 Se -1.5509550 0.0000000 -0.6105477 0.0000000 -1.4449171 0.0000000 -0.8641884 0.0000000 -2.1739551 19 Se -1.5509550 0.0000000 -0.6105477 0.0000000 -1.4449171 0.0000000 -0.8641884 0.0000000 -2.1739551 20 Se -1.5509550 0.0000000 0.6105477 0.0000000 -1.4449171 0.0000000 0.8641884 0.0000000 -2.1739551 21 Se -0.9834586 0.0714942 -0.2062996 -0.3357461 -2.3558540 -0.6168128 -0.2823301 -0.5258603 -1.7384160 22 Se -0.9834586 0.0714942 0.2062996 -0.3357461 -2.3558540 0.6168128 0.2823301 0.5258603 -1.7384160 23 Se -0.9834586 -0.0714942 0.2062996 0.3357461 -2.3558540 -0.6168128 0.2823301 -0.5258603 -1.7384160 24 Se -0.9834586 -0.0714942 -0.2062996 0.3357461 -2.3558540 0.6168128 -0.2823301 0.5258603 -1.7384160 25 Sb 1.4412548 0.0000000 -0.7151674 0.0000000 3.9536586 0.0000000 -1.3905259 0.0000000 3.7532408 26 Sb 1.4412548 0.0000000 0.7151674 0.0000000 3.9536586 0.0000000 1.3905259 0.0000000 3.7532408 27 Sb 1.4412548 0.0000000 0.7151674 0.0000000 3.9536586 0.0000000 1.3905259 0.0000000 3.7532408 28 Sb 1.4412548 0.0000000 -0.7151674 0.0000000 3.9536586 0.0000000 -1.3905259 0.0000000 3.7532408 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 5 8 ] 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: 0.51, Number of G-points: 313, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 60 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 0.618 ( 0.000 0.000 0.000) 0.000 0.968 ( 0.000 0.000 0.000) 0.000 1.001 ( 0.000 0.000 0.000) 0.000 1.050 ( 0.000 0.000 0.000) 0.000 1.208 ( 0.000 0.000 0.000) 0.000 1.266 ( 0.000 0.000 0.000) 0.000 1.277 ( 0.000 0.000 0.000) 0.000 1.355 ( 0.000 0.000 0.000) 0.000 1.392 ( 0.000 0.000 0.000) 0.000 1.406 ( 0.000 0.000 0.000) 0.000 1.447 ( 0.000 0.000 0.000) 0.000 1.477 ( 0.000 0.000 0.000) 0.000 1.502 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.653 ( 0.000 0.000 0.000) 0.000 1.861 ( 0.000 0.000 0.000) 0.000 1.981 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.230 ( 0.000 0.000 0.000) 0.000 2.284 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.314 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.580 ( 0.000 0.000 0.000) 0.000 2.736 ( 0.000 0.000 0.000) 0.000 2.785 ( 0.000 0.000 0.000) 0.000 2.795 ( 0.000 0.000 0.000) 0.000 3.124 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 3.310 ( 0.000 0.000 0.000) 0.000 3.419 ( 0.000 0.000 0.000) 0.000 3.650 ( 0.000 0.000 0.000) 0.000 3.805 ( 0.000 0.000 0.000) 0.000 3.906 ( 0.000 0.000 0.000) 0.000 4.044 ( 0.000 0.000 0.000) 0.000 4.085 ( 0.000 0.000 0.000) 0.000 4.208 ( 0.000 0.000 0.000) 0.000 4.402 ( 0.000 0.000 0.000) 0.000 4.403 ( 0.000 0.000 0.000) 0.000 4.544 ( 0.000 0.000 0.000) 0.000 4.596 ( 0.000 0.000 0.000) 0.000 4.724 ( 0.000 0.000 0.000) 0.000 4.833 ( 0.000 0.000 0.000) 0.000 4.844 ( 0.000 0.000 0.000) 0.000 4.941 ( 0.000 0.000 0.000) 0.000 4.989 ( 0.000 0.000 0.000) 0.000 5.040 ( 0.000 0.000 0.000) 0.000 5.055 ( 0.000 0.000 0.000) 0.000 5.255 ( 0.000 0.000 0.000) 0.000 5.275 ( 0.000 0.000 0.000) 0.000 5.407 ( 0.000 0.000 0.000) 0.000 5.424 ( 0.000 0.000 0.000) 0.000 5.427 ( 0.000 0.000 0.000) 0.000 5.679 ( 0.000 0.000 0.000) 0.000 5.738 ( 0.000 0.000 0.000) 0.000 5.828 ( 0.000 0.000 0.000) 0.000 5.995 ( 0.000 0.000 0.000) 0.000 6.077 ( 0.000 0.000 0.000) 0.000 6.088 ( 0.000 0.000 0.000) 0.000 6.177 ( 0.000 0.000 0.000) 0.000 6.246 ( 0.000 0.000 0.000) 0.000 6.280 ( 0.000 0.000 0.000) 0.000 6.283 ( 0.000 0.000 0.000) 0.000 6.381 ( 0.000 0.000 0.000) 0.000 6.407 ( 0.000 0.000 0.000) 0.000 6.423 ( 0.000 0.000 0.000) 0.000 6.486 ( 0.000 0.000 0.000) 0.000 6.537 ( 0.000 0.000 0.000) 0.000 6.675 ( 0.000 0.000 0.000) 0.000 6.683 ( 0.000 0.000 0.000) 0.000 6.783 ( 0.000 0.000 0.000) 0.000 6.795 ( 0.000 0.000 0.000) 0.000 6.828 ( 0.000 0.000 0.000) 0.000 6.876 ( 0.000 0.000 0.000) 0.000 6.944 ( 0.000 0.000 0.000) 0.000 6.987 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.282 ( 11.631 0.000 0.000) 11.631 0.375 ( 17.111 0.000 0.000) 17.111 0.612 ( 1.404 0.000 0.000) 1.404 0.785 ( 31.988 0.000 0.000) 31.988 0.984 ( 1.400 0.000 0.000) 1.400 1.029 ( 2.073 0.000 0.000) 2.073 1.076 ( 3.438 0.000 0.000) 3.438 1.204 ( -0.603 0.000 0.000) 0.603 1.286 ( 1.224 0.000 0.000) 1.224 1.320 ( -2.235 0.000 0.000) 2.235 1.339 ( 4.368 0.000 0.000) 4.368 1.377 ( -0.060 0.000 0.000) 0.060 1.412 ( -0.723 0.000 0.000) 0.723 1.472 ( -5.560 0.000 0.000) 5.560 1.490 ( 1.745 0.000 0.000) 1.745 1.505 ( 0.186 0.000 0.000) 0.186 1.524 ( 0.510 0.000 0.000) 0.510 1.657 ( 13.701 0.000 0.000) 13.701 1.735 ( 4.362 0.000 0.000) 4.362 1.852 ( -0.809 0.000 0.000) 0.809 1.991 ( 1.149 0.000 0.000) 1.149 2.024 ( 0.116 0.000 0.000) 0.116 2.068 ( 0.677 0.000 0.000) 0.677 2.230 ( 0.150 0.000 0.000) 0.150 2.265 ( -1.750 0.000 0.000) 1.750 2.299 ( -0.730 0.000 0.000) 0.730 2.307 ( 0.302 0.000 0.000) 0.302 2.323 ( 0.948 0.000 0.000) 0.948 2.541 ( 3.317 0.000 0.000) 3.317 2.661 ( 7.779 0.000 0.000) 7.779 2.734 ( -0.405 0.000 0.000) 0.405 2.756 ( -2.685 0.000 0.000) 2.685 2.796 ( 0.170 0.000 0.000) 0.170 3.104 ( -1.671 0.000 0.000) 1.671 3.212 ( -2.106 0.000 0.000) 2.106 3.256 ( -4.980 0.000 0.000) 4.980 3.289 ( 0.640 0.000 0.000) 0.640 3.332 ( 1.423 0.000 0.000) 1.423 3.484 ( 6.217 0.000 0.000) 6.217 3.598 ( -13.901 0.000 0.000) 13.901 3.687 ( 3.173 0.000 0.000) 3.173 3.940 ( -2.957 0.000 0.000) 2.957 4.045 ( -0.015 0.000 0.000) 0.015 4.093 ( 0.734 0.000 0.000) 0.734 4.208 ( -0.295 0.000 0.000) 0.295 4.320 ( -7.090 0.000 0.000) 7.090 4.396 ( -0.534 0.000 0.000) 0.534 4.537 ( -0.651 0.000 0.000) 0.651 4.590 ( -0.723 0.000 0.000) 0.723 4.596 ( -8.014 0.000 0.000) 8.014 4.818 ( -2.049 0.000 0.000) 2.049 4.867 ( 2.404 0.000 0.000) 2.404 4.873 ( -5.426 0.000 0.000) 5.426 5.018 ( 2.376 0.000 0.000) 2.376 5.059 ( -0.040 0.000 0.000) 0.040 5.110 ( 4.859 0.000 0.000) 4.859 5.232 ( -2.358 0.000 0.000) 2.358 5.352 ( 6.504 0.000 0.000) 6.504 5.392 ( -1.912 0.000 0.000) 1.912 5.421 ( -0.556 0.000 0.000) 0.556 5.425 ( -0.725 0.000 0.000) 0.725 5.688 ( 0.677 0.000 0.000) 0.677 5.771 ( 2.647 0.000 0.000) 2.647 5.819 ( -0.778 0.000 0.000) 0.778 6.002 ( -1.509 0.000 0.000) 1.509 6.061 ( -1.405 0.000 0.000) 1.405 6.096 ( 0.458 0.000 0.000) 0.458 6.162 ( -1.199 0.000 0.000) 1.199 6.228 ( -3.484 0.000 0.000) 3.484 6.234 ( -1.176 0.000 0.000) 1.176 6.317 ( 2.716 0.000 0.000) 2.716 6.384 ( 0.250 0.000 0.000) 0.250 6.440 ( 1.623 0.000 0.000) 1.623 6.455 ( 1.005 0.000 0.000) 1.005 6.467 ( -1.489 0.000 0.000) 1.489 6.568 ( 2.714 0.000 0.000) 2.714 6.672 ( 0.430 0.000 0.000) 0.430 6.683 ( 0.098 0.000 0.000) 0.098 6.775 ( -1.637 0.000 0.000) 1.637 6.860 ( 2.626 0.000 0.000) 2.626 6.878 ( 0.140 0.000 0.000) 0.140 6.883 ( 0.504 0.000 0.000) 0.504 6.957 ( 0.949 0.000 0.000) 0.949 6.973 ( -1.422 0.000 0.000) 1.422 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 9.558 0.000 0.000) 9.558 0.709 ( 14.480 0.000 0.000) 14.480 0.744 ( 10.133 0.000 0.000) 10.133 0.922 ( -6.805 0.000 0.000) 6.805 1.027 ( 2.697 0.000 0.000) 2.697 1.090 ( 0.010 0.000 0.000) 0.010 1.152 ( -5.382 0.000 0.000) 5.382 1.194 ( -5.269 0.000 0.000) 5.269 1.287 ( -0.265 0.000 0.000) 0.265 1.351 ( -1.389 0.000 0.000) 1.389 1.393 ( -0.439 0.000 0.000) 0.439 1.396 ( 2.943 0.000 0.000) 2.943 1.406 ( 0.033 0.000 0.000) 0.033 1.500 ( -0.876 0.000 0.000) 0.876 1.539 ( 2.502 0.000 0.000) 2.502 1.553 ( 2.604 0.000 0.000) 2.604 1.559 ( 20.257 0.000 0.000) 20.257 1.824 ( 5.581 0.000 0.000) 5.581 1.828 ( -1.541 0.000 0.000) 1.541 1.985 ( 13.257 0.000 0.000) 13.257 2.022 ( -0.490 0.000 0.000) 0.490 2.035 ( 3.050 0.000 0.000) 3.050 2.087 ( 1.062 0.000 0.000) 1.062 2.210 ( -3.470 0.000 0.000) 3.470 2.247 ( 1.868 0.000 0.000) 1.868 2.307 ( 3.421 0.000 0.000) 3.421 2.308 ( -0.409 0.000 0.000) 0.409 2.385 ( 6.218 0.000 0.000) 6.218 2.625 ( 4.382 0.000 0.000) 4.382 2.673 ( -5.383 0.000 0.000) 5.383 2.709 ( -2.238 0.000 0.000) 2.238 2.811 ( 1.736 0.000 0.000) 1.736 2.915 ( 15.815 0.000 0.000) 15.815 3.034 ( -7.489 0.000 0.000) 7.489 3.097 ( -9.803 0.000 0.000) 9.803 3.174 ( -1.286 0.000 0.000) 1.286 3.249 ( -7.783 0.000 0.000) 7.783 3.338 ( -4.833 0.000 0.000) 4.833 3.362 ( 1.544 0.000 0.000) 1.544 3.672 ( 11.145 0.000 0.000) 11.145 3.752 ( -14.339 0.000 0.000) 14.339 3.778 ( 5.241 0.000 0.000) 5.241 4.001 ( -4.094 0.000 0.000) 4.094 4.116 ( 1.494 0.000 0.000) 1.494 4.140 ( -9.490 0.000 0.000) 9.490 4.187 ( -1.471 0.000 0.000) 1.471 4.393 ( 0.662 0.000 0.000) 0.662 4.492 ( -1.556 0.000 0.000) 1.556 4.518 ( -1.103 0.000 0.000) 1.103 4.545 ( -4.183 0.000 0.000) 4.183 4.764 ( -3.491 0.000 0.000) 3.491 4.773 ( -2.024 0.000 0.000) 2.024 4.931 ( 3.536 0.000 0.000) 3.536 5.048 ( -1.216 0.000 0.000) 1.216 5.074 ( 2.748 0.000 0.000) 2.748 5.180 ( -2.404 0.000 0.000) 2.404 5.206 ( 4.102 0.000 0.000) 4.102 5.346 ( -2.453 0.000 0.000) 2.453 5.401 ( -1.121 0.000 0.000) 1.121 5.405 ( -0.837 0.000 0.000) 0.837 5.496 ( 6.654 0.000 0.000) 6.654 5.686 ( -1.523 0.000 0.000) 1.523 5.810 ( 0.395 0.000 0.000) 0.395 5.822 ( 1.653 0.000 0.000) 1.653 5.982 ( -0.251 0.000 0.000) 0.251 6.026 ( -1.767 0.000 0.000) 1.767 6.105 ( 0.515 0.000 0.000) 0.515 6.141 ( -0.386 0.000 0.000) 0.386 6.162 ( -2.580 0.000 0.000) 2.580 6.199 ( -2.073 0.000 0.000) 2.073 6.376 ( 2.554 0.000 0.000) 2.554 6.392 ( 0.610 0.000 0.000) 0.610 6.435 ( -1.423 0.000 0.000) 1.423 6.451 ( -0.982 0.000 0.000) 0.982 6.487 ( 2.686 0.000 0.000) 2.686 6.584 ( -1.267 0.000 0.000) 1.267 6.689 ( 0.511 0.000 0.000) 0.511 6.737 ( 5.158 0.000 0.000) 5.158 6.738 ( -1.726 0.000 0.000) 1.726 6.882 ( 0.177 0.000 0.000) 0.177 6.892 ( 0.260 0.000 0.000) 0.260 6.919 ( 2.640 0.000 0.000) 2.640 6.927 ( -2.850 0.000 0.000) 2.850 6.972 ( 0.229 0.000 0.000) 0.229 ======================= Grid point 3 (4/60) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( -11.592 0.000 0.000) 11.592 0.717 ( 11.592 0.000 0.000) 11.592 0.969 ( -10.247 0.000 0.000) 10.247 0.969 ( 10.247 0.000 0.000) 10.247 0.977 ( -10.831 0.000 0.000) 10.831 0.977 ( 10.831 0.000 0.000) 10.831 1.093 ( -3.337 0.000 0.000) 3.337 1.093 ( 3.337 0.000 0.000) 3.337 1.310 ( -1.994 0.000 0.000) 1.994 1.310 ( 1.994 0.000 0.000) 1.994 1.395 ( -0.491 0.000 0.000) 0.491 1.395 ( 0.491 0.000 0.000) 0.491 1.461 ( -2.828 0.000 0.000) 2.828 1.461 ( 2.828 0.000 0.000) 2.828 1.578 ( -0.678 0.000 0.000) 0.678 1.578 ( 0.678 0.000 0.000) 0.678 1.778 ( -3.694 0.000 0.000) 3.694 1.778 ( 3.694 0.000 0.000) 3.694 1.980 ( -4.844 0.000 0.000) 4.844 1.980 ( 4.844 0.000 0.000) 4.844 2.101 ( -0.363 0.000 0.000) 0.363 2.101 ( 0.363 0.000 0.000) 0.363 2.120 ( -4.852 0.000 0.000) 4.852 2.120 ( 4.852 0.000 0.000) 4.852 2.286 ( -1.564 0.000 0.000) 1.564 2.286 ( 1.564 0.000 0.000) 1.564 2.505 ( -11.181 0.000 0.000) 11.181 2.505 ( 11.181 0.000 0.000) 11.181 2.605 ( -10.167 0.000 0.000) 10.167 2.605 ( 10.167 0.000 0.000) 10.167 2.758 ( -11.604 0.000 0.000) 11.604 2.758 ( 11.604 0.000 0.000) 11.604 2.898 ( -7.274 0.000 0.000) 7.274 2.898 ( 7.274 0.000 0.000) 7.274 3.161 ( -0.911 0.000 0.000) 0.911 3.161 ( 0.911 0.000 0.000) 0.911 3.244 ( -10.242 0.000 0.000) 10.242 3.244 ( 10.242 0.000 0.000) 10.242 3.444 ( -9.781 0.000 0.000) 9.781 3.444 ( 9.781 0.000 0.000) 9.781 3.895 ( -5.599 0.000 0.000) 5.599 3.895 ( 5.599 0.000 0.000) 5.599 3.920 ( -11.594 0.000 0.000) 11.594 3.920 ( 11.594 0.000 0.000) 11.594 4.152 ( -1.809 0.000 0.000) 1.809 4.152 ( 1.809 0.000 0.000) 1.809 4.442 ( -4.179 0.000 0.000) 4.179 4.442 ( 4.179 0.000 0.000) 4.179 4.494 ( -0.976 0.000 0.000) 0.976 4.494 ( 0.976 0.000 0.000) 0.976 4.742 ( -0.703 0.000 0.000) 0.703 4.742 ( 0.703 0.000 0.000) 0.703 5.003 ( -2.997 0.000 0.000) 2.997 5.003 ( 2.997 0.000 0.000) 2.997 5.130 ( -2.504 0.000 0.000) 2.504 5.130 ( 2.504 0.000 0.000) 2.504 5.285 ( -3.397 0.000 0.000) 3.397 5.285 ( 3.397 0.000 0.000) 3.397 5.392 ( -0.266 0.000 0.000) 0.266 5.392 ( 0.266 0.000 0.000) 0.266 5.618 ( -4.737 0.000 0.000) 4.737 5.618 ( 4.737 0.000 0.000) 4.737 5.829 ( -0.780 0.000 0.000) 0.780 5.829 ( 0.780 0.000 0.000) 0.780 5.993 ( -1.216 0.000 0.000) 1.216 5.993 ( 1.216 0.000 0.000) 1.216 6.122 ( -1.244 0.000 0.000) 1.244 6.122 ( 1.244 0.000 0.000) 1.244 6.156 ( -1.693 0.000 0.000) 1.693 6.156 ( 1.693 0.000 0.000) 1.693 6.409 ( -1.014 0.000 0.000) 1.014 6.409 ( 1.014 0.000 0.000) 1.014 6.421 ( -1.799 0.000 0.000) 1.799 6.421 ( 1.799 0.000 0.000) 1.799 6.543 ( -2.453 0.000 0.000) 2.453 6.543 ( 2.453 0.000 0.000) 2.453 6.707 ( -1.168 0.000 0.000) 1.168 6.707 ( 1.168 0.000 0.000) 1.168 6.843 ( -4.443 0.000 0.000) 4.443 6.843 ( 4.443 0.000 0.000) 4.443 6.893 ( -0.058 0.000 0.000) 0.058 6.893 ( 0.058 0.000 0.000) 0.058 6.962 ( -1.272 0.000 0.000) 1.272 6.962 ( 1.272 0.000 0.000) 1.272 ======================= Grid point 7 (5/60) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.281 ( 0.000 12.526 0.000) 12.526 0.344 ( 0.000 17.444 0.000) 17.444 0.604 ( 0.000 1.281 0.000) 1.281 0.670 ( 0.000 31.470 0.000) 31.470 0.870 ( 0.000 -9.229 0.000) 9.229 1.027 ( 0.000 2.749 0.000) 2.749 1.050 ( 0.000 -0.153 0.000) 0.153 1.226 ( 0.000 -5.133 0.000) 5.133 1.230 ( 0.000 -3.572 0.000) 3.572 1.247 ( 0.000 -3.764 0.000) 3.764 1.311 ( 0.000 1.523 0.000) 1.523 1.420 ( 0.000 -0.018 0.000) 0.018 1.455 ( 0.000 0.864 0.000) 0.864 1.475 ( 0.000 5.525 0.000) 5.525 1.495 ( 0.000 -3.268 0.000) 3.268 1.516 ( 0.000 -0.041 0.000) 0.041 1.617 ( 0.000 1.888 0.000) 1.888 1.638 ( 0.000 7.317 0.000) 7.317 1.662 ( 0.000 1.408 0.000) 1.408 1.865 ( 0.000 0.290 0.000) 0.290 1.978 ( 0.000 -3.180 0.000) 3.180 1.987 ( 0.000 0.791 0.000) 0.791 2.093 ( 0.000 2.032 0.000) 2.032 2.115 ( 0.000 -9.293 0.000) 9.293 2.231 ( 0.000 -2.410 0.000) 2.410 2.318 ( 0.000 -1.527 0.000) 1.527 2.335 ( 0.000 2.623 0.000) 2.623 2.394 ( 0.000 6.066 0.000) 6.066 2.506 ( 0.000 0.177 0.000) 0.177 2.530 ( 0.000 -2.996 0.000) 2.996 2.672 ( 0.000 -4.133 0.000) 4.133 2.813 ( 0.000 -7.605 0.000) 7.605 2.836 ( 0.000 2.985 0.000) 2.985 3.080 ( 0.000 -4.688 0.000) 4.688 3.161 ( 0.000 4.397 0.000) 4.397 3.260 ( 0.000 -1.642 0.000) 1.642 3.262 ( 0.000 -3.117 0.000) 3.117 3.310 ( 0.000 0.001 0.000) 0.001 3.356 ( 0.000 -1.937 0.000) 1.937 3.811 ( 0.000 0.738 0.000) 0.738 3.822 ( 0.000 11.458 0.000) 11.458 3.968 ( 0.000 0.891 0.000) 0.891 4.007 ( 0.000 -9.197 0.000) 9.197 4.021 ( 0.000 2.462 0.000) 2.462 4.214 ( 0.000 0.697 0.000) 0.697 4.254 ( 0.000 -8.176 0.000) 8.176 4.463 ( 0.000 5.674 0.000) 5.674 4.632 ( 0.000 1.904 0.000) 1.904 4.684 ( 0.000 -3.602 0.000) 3.602 4.695 ( 0.000 9.199 0.000) 9.199 4.818 ( 0.000 0.254 0.000) 0.254 4.866 ( 0.000 -5.443 0.000) 5.443 4.980 ( 0.000 -1.016 0.000) 1.016 5.033 ( 0.000 -0.054 0.000) 0.054 5.046 ( 0.000 -0.800 0.000) 0.800 5.114 ( 0.000 5.074 0.000) 5.074 5.203 ( 0.000 -5.849 0.000) 5.849 5.266 ( 0.000 0.065 0.000) 0.065 5.410 ( 0.000 0.281 0.000) 0.281 5.422 ( 0.000 -0.145 0.000) 0.145 5.482 ( 0.000 4.837 0.000) 4.837 5.725 ( 0.000 -1.435 0.000) 1.435 5.835 ( 0.000 0.577 0.000) 0.577 5.869 ( 0.000 -0.460 0.000) 0.460 6.014 ( 0.000 2.005 0.000) 2.005 6.101 ( 0.000 2.281 0.000) 2.281 6.113 ( 0.000 2.351 0.000) 2.351 6.182 ( 0.000 0.851 0.000) 0.851 6.237 ( 0.000 -3.671 0.000) 3.671 6.256 ( 0.000 -2.379 0.000) 2.379 6.337 ( 0.000 -3.377 0.000) 3.377 6.395 ( 0.000 2.158 0.000) 2.158 6.412 ( 0.000 -5.129 0.000) 5.129 6.428 ( 0.000 0.998 0.000) 0.998 6.445 ( 0.000 2.169 0.000) 2.169 6.567 ( 0.000 0.258 0.000) 0.258 6.672 ( 0.000 1.133 0.000) 1.133 6.722 ( 0.000 2.985 0.000) 2.985 6.779 ( 0.000 -0.278 0.000) 0.278 6.789 ( 0.000 -0.580 0.000) 0.580 6.806 ( 0.000 -2.102 0.000) 2.102 6.871 ( 0.000 -0.782 0.000) 0.782 6.952 ( 0.000 0.690 0.000) 0.690 6.986 ( 0.000 -0.159 0.000) 0.159 ======================= Grid point 8 (6/60) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( 9.321 9.631 0.000) 13.403 0.509 ( 11.047 11.792 0.000) 16.158 0.577 ( -0.566 -1.093 0.000) 1.231 0.894 ( 1.937 -8.034 0.000) 8.264 0.952 ( 14.521 9.718 0.000) 17.473 1.051 ( 0.916 2.643 0.000) 2.798 1.123 ( 11.780 6.926 0.000) 13.666 1.227 ( -0.094 -1.187 0.000) 1.191 1.244 ( -0.194 -6.640 0.000) 6.643 1.257 ( 2.067 -2.099 0.000) 2.945 1.333 ( 0.375 -0.789 0.000) 0.873 1.399 ( -1.657 0.149 0.000) 1.664 1.415 ( -4.852 -0.548 0.000) 4.883 1.478 ( 0.297 4.543 0.000) 4.553 1.480 ( 2.458 3.947 0.000) 4.650 1.547 ( -0.380 0.773 0.000) 0.861 1.637 ( -0.238 6.718 0.000) 6.722 1.661 ( 10.138 0.321 0.000) 10.143 1.741 ( 4.909 0.908 0.000) 4.992 1.859 ( -0.545 0.585 0.000) 0.799 1.975 ( -0.223 -3.576 0.000) 3.583 1.995 ( 1.891 0.940 0.000) 2.112 2.100 ( 0.723 2.110 0.000) 2.231 2.136 ( 2.015 -7.571 0.000) 7.835 2.234 ( 0.205 -1.889 0.000) 1.900 2.319 ( -0.103 1.478 0.000) 1.482 2.341 ( 1.017 0.688 0.000) 1.228 2.376 ( -1.679 5.423 0.000) 5.677 2.534 ( 2.633 -0.665 0.000) 2.716 2.574 ( 4.416 -4.314 0.000) 6.174 2.663 ( -1.017 -4.269 0.000) 4.388 2.812 ( -2.305 2.836 0.000) 3.655 2.862 ( 4.811 -4.643 0.000) 6.686 3.050 ( -3.051 -5.166 0.000) 5.999 3.170 ( 0.481 3.647 0.000) 3.679 3.233 ( -2.598 -1.207 0.000) 2.864 3.273 ( 0.950 -1.535 0.000) 1.805 3.320 ( 0.907 -0.495 0.000) 1.034 3.398 ( 3.483 -3.484 0.000) 4.927 3.680 ( -11.111 6.451 0.000) 12.848 3.851 ( 2.718 10.326 0.000) 10.678 3.936 ( -3.952 -1.251 0.000) 4.145 3.985 ( -3.535 -2.804 0.000) 4.512 4.013 ( 0.692 -8.856 0.000) 8.883 4.200 ( -2.842 -0.977 0.000) 3.005 4.257 ( 0.488 -7.515 0.000) 7.531 4.409 ( -4.485 6.990 0.000) 8.306 4.570 ( -6.842 -1.538 0.000) 7.013 4.611 ( -2.425 0.168 0.000) 2.431 4.677 ( -1.590 8.519 0.000) 8.666 4.819 ( -2.763 -3.339 0.000) 4.334 4.862 ( 2.351 -0.217 0.000) 2.361 4.884 ( -5.684 2.178 0.000) 6.087 5.045 ( 1.300 1.005 0.000) 1.643 5.056 ( 0.633 0.239 0.000) 0.677 5.162 ( 3.699 4.298 0.000) 5.671 5.191 ( -1.072 -4.336 0.000) 4.467 5.344 ( 5.607 -0.974 0.000) 5.691 5.392 ( -1.477 0.277 0.000) 1.503 5.419 ( -0.676 -0.420 0.000) 0.796 5.471 ( -0.416 4.964 0.000) 4.981 5.753 ( 2.242 -1.983 0.000) 2.993 5.778 ( -3.761 4.943 0.000) 6.211 5.826 ( -0.748 0.703 0.000) 1.026 6.008 ( -0.863 1.118 0.000) 1.412 6.087 ( -1.289 2.487 0.000) 2.801 6.116 ( 0.210 1.940 0.000) 1.952 6.160 ( -1.625 0.029 0.000) 1.625 6.213 ( -1.411 -2.321 0.000) 2.717 6.232 ( -2.013 0.151 0.000) 2.019 6.346 ( 0.655 -3.312 0.000) 3.377 6.365 ( 0.401 3.676 0.000) 3.698 6.403 ( -0.688 -4.861 0.000) 4.910 6.447 ( 1.158 0.348 0.000) 1.210 6.468 ( 0.960 0.969 0.000) 1.364 6.572 ( 0.575 -0.582 0.000) 0.819 6.667 ( -0.177 0.669 0.000) 0.692 6.722 ( 0.528 2.304 0.000) 2.364 6.775 ( -1.188 -0.005 0.000) 1.188 6.834 ( 2.036 -2.863 0.000) 3.513 6.835 ( 2.164 -1.519 0.000) 2.644 6.890 ( 1.647 -0.035 0.000) 1.648 6.960 ( 0.330 0.277 0.000) 0.431 6.975 ( -0.754 0.139 0.000) 0.767 ======================= Grid point 9 (7/60) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 6.659 6.398 0.000) 9.235 0.696 ( 10.304 -3.484 0.000) 10.877 0.737 ( 9.819 3.486 0.000) 10.419 0.941 ( 2.309 -6.352 0.000) 6.759 0.950 ( -6.883 2.354 0.000) 7.275 1.113 ( 2.046 1.544 0.000) 2.563 1.178 ( -8.417 -0.973 0.000) 8.473 1.195 ( -3.066 3.057 0.000) 4.329 1.254 ( 1.160 -7.461 0.000) 7.551 1.318 ( -1.102 -4.091 0.000) 4.237 1.373 ( -0.249 1.690 0.000) 1.708 1.377 ( 2.563 1.587 0.000) 3.014 1.454 ( 6.826 1.927 0.000) 7.092 1.486 ( 0.364 1.202 0.000) 1.255 1.500 ( -1.470 -2.377 0.000) 2.795 1.620 ( -1.614 4.822 0.000) 5.085 1.679 ( 12.059 7.095 0.000) 13.991 1.836 ( 6.445 0.214 0.000) 6.449 1.842 ( -1.167 1.142 0.000) 1.633 1.939 ( 12.254 0.436 0.000) 12.261 1.968 ( -0.554 -4.096 0.000) 4.134 2.092 ( 6.314 3.037 0.000) 7.007 2.119 ( 0.930 2.228 0.000) 2.415 2.195 ( 3.684 -3.865 0.000) 5.339 2.233 ( -0.649 0.508 0.000) 0.824 2.326 ( -2.910 3.156 0.000) 4.293 2.338 ( 3.197 3.084 0.000) 4.442 2.396 ( 5.597 0.105 0.000) 5.598 2.598 ( 3.429 -2.654 0.000) 4.336 2.620 ( -3.446 -3.970 0.000) 5.257 2.734 ( 10.185 -2.992 0.000) 10.616 2.741 ( -4.457 1.880 0.000) 4.837 2.926 ( -9.330 -5.819 0.000) 10.996 3.026 ( 10.902 0.709 0.000) 10.925 3.171 ( -3.260 3.111 0.000) 4.506 3.179 ( 0.613 4.854 0.000) 4.893 3.279 ( -1.745 0.589 0.000) 1.842 3.344 ( 1.402 -1.568 0.000) 2.103 3.398 ( -13.235 7.521 0.000) 15.223 3.511 ( 7.473 -7.369 0.000) 10.495 3.756 ( -13.763 0.811 0.000) 13.787 3.868 ( -7.193 -9.365 0.000) 11.809 3.930 ( 4.426 5.626 0.000) 7.158 4.044 ( 2.585 -5.746 0.000) 6.301 4.100 ( -4.904 -5.033 0.000) 7.027 4.280 ( -7.053 5.960 0.000) 9.234 4.284 ( 2.276 -5.852 0.000) 6.279 4.475 ( -4.298 -2.032 0.000) 4.754 4.556 ( -1.038 1.921 0.000) 2.184 4.633 ( -2.449 6.985 0.000) 7.402 4.760 ( -1.729 -0.728 0.000) 1.876 4.795 ( -2.989 1.416 0.000) 3.307 4.935 ( 3.994 1.221 0.000) 4.177 5.052 ( -0.766 0.563 0.000) 0.951 5.088 ( 2.072 0.953 0.000) 2.281 5.164 ( -1.412 -1.948 0.000) 2.406 5.239 ( 3.349 2.924 0.000) 4.446 5.356 ( -2.017 0.830 0.000) 2.181 5.395 ( -1.158 -0.521 0.000) 1.269 5.401 ( -0.403 -0.899 0.000) 0.985 5.529 ( 5.725 3.745 0.000) 6.841 5.724 ( -2.630 3.257 0.000) 4.186 5.800 ( 1.854 -2.302 0.000) 2.956 5.816 ( 0.005 0.409 0.000) 0.409 5.996 ( 0.035 1.506 0.000) 1.507 6.051 ( -1.939 2.426 0.000) 3.106 6.122 ( 0.450 1.393 0.000) 1.464 6.135 ( -0.431 -0.254 0.000) 0.500 6.181 ( -1.724 -1.453 0.000) 2.254 6.183 ( -2.400 1.692 0.000) 2.937 6.357 ( 0.577 -3.015 0.000) 3.070 6.387 ( -0.803 -4.051 0.000) 4.130 6.397 ( 1.937 1.586 0.000) 2.504 6.464 ( -1.018 0.764 0.000) 1.273 6.480 ( 1.949 -0.679 0.000) 2.064 6.566 ( -1.473 -1.806 0.000) 2.331 6.683 ( 1.472 0.250 0.000) 1.493 6.746 ( -1.463 0.808 0.000) 1.672 6.762 ( 3.196 0.888 0.000) 3.317 6.855 ( 0.162 -2.460 0.000) 2.466 6.874 ( 1.361 -0.426 0.000) 1.426 6.932 ( 2.112 0.415 0.000) 2.152 6.934 ( -2.072 0.810 0.000) 2.225 6.977 ( 0.144 0.193 0.000) 0.241 ======================= Grid point 10 (8/60) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( -10.643 3.199 0.000) 11.114 0.753 ( 10.643 3.199 0.000) 11.114 0.865 ( -1.045 -5.186 0.000) 5.291 0.865 ( 1.045 -5.186 0.000) 5.291 0.997 ( -5.803 -1.440 0.000) 5.979 0.997 ( 5.803 -1.440 0.000) 5.979 1.135 ( -1.414 4.085 0.000) 4.323 1.135 ( 1.414 4.085 0.000) 4.323 1.285 ( -1.660 -5.682 0.000) 5.919 1.285 ( 1.660 -5.682 0.000) 5.919 1.390 ( -1.325 4.156 0.000) 4.362 1.390 ( 1.325 4.156 0.000) 4.362 1.480 ( -1.015 -1.830 0.000) 2.093 1.480 ( 1.015 -1.830 0.000) 2.093 1.568 ( -3.253 1.064 0.000) 3.423 1.568 ( 3.253 1.064 0.000) 3.423 1.804 ( -2.727 1.877 0.000) 3.311 1.804 ( 2.727 1.877 0.000) 3.311 1.941 ( -2.533 -3.807 0.000) 4.573 1.941 ( 2.533 -3.807 0.000) 4.573 2.122 ( -2.001 2.852 0.000) 3.484 2.122 ( 2.001 2.852 0.000) 3.484 2.186 ( -4.140 4.964 0.000) 6.464 2.186 ( 4.140 4.964 0.000) 6.464 2.267 ( -2.610 -1.274 0.000) 2.904 2.267 ( 2.610 -1.274 0.000) 2.904 2.492 ( -9.124 -1.183 0.000) 9.200 2.492 ( 9.124 -1.183 0.000) 9.200 2.601 ( -10.388 -0.362 0.000) 10.394 2.601 ( 10.388 -0.362 0.000) 10.394 2.703 ( -8.250 -3.288 0.000) 8.881 2.703 ( 8.250 -3.288 0.000) 8.881 2.985 ( -13.643 6.155 0.000) 14.967 2.985 ( 13.643 6.155 0.000) 14.967 3.181 ( -2.165 1.725 0.000) 2.768 3.181 ( 2.165 1.725 0.000) 2.768 3.276 ( -5.771 3.036 0.000) 6.521 3.276 ( 5.771 3.036 0.000) 6.521 3.439 ( -11.904 -0.131 0.000) 11.905 3.439 ( 11.904 -0.131 0.000) 11.905 3.694 ( -9.108 -10.554 0.000) 13.941 3.694 ( 9.108 -10.554 0.000) 13.941 4.015 ( -3.600 -3.831 0.000) 5.257 4.015 ( 3.600 -3.831 0.000) 5.257 4.138 ( -6.170 2.973 0.000) 6.849 4.138 ( 6.170 2.973 0.000) 6.849 4.361 ( -5.129 -4.325 0.000) 6.710 4.361 ( 5.129 -4.325 0.000) 6.710 4.581 ( -2.317 5.212 0.000) 5.703 4.581 ( 2.317 5.212 0.000) 5.703 4.754 ( -0.915 0.570 0.000) 1.078 4.754 ( 0.915 0.570 0.000) 1.078 5.012 ( -2.976 1.286 0.000) 3.242 5.012 ( 2.976 1.286 0.000) 3.242 5.130 ( -1.844 -0.218 0.000) 1.856 5.130 ( 1.844 -0.218 0.000) 1.856 5.304 ( -2.835 1.693 0.000) 3.302 5.304 ( 2.835 1.693 0.000) 3.302 5.387 ( -0.380 -0.525 0.000) 0.648 5.387 ( 0.380 -0.525 0.000) 0.648 5.645 ( -4.831 2.789 0.000) 5.578 5.645 ( 4.831 2.789 0.000) 5.578 5.820 ( -0.073 -1.050 0.000) 1.053 5.820 ( 0.073 -1.050 0.000) 1.053 6.013 ( -1.506 1.952 0.000) 2.465 6.013 ( 1.506 1.952 0.000) 2.465 6.139 ( -0.764 -0.081 0.000) 0.769 6.139 ( 0.764 -0.081 0.000) 0.769 6.148 ( -0.670 1.002 0.000) 1.205 6.148 ( 0.670 1.002 0.000) 1.205 6.371 ( -0.713 -3.366 0.000) 3.440 6.371 ( 0.713 -3.366 0.000) 3.440 6.435 ( -1.628 0.921 0.000) 1.871 6.435 ( 1.628 0.921 0.000) 1.871 6.525 ( -2.176 -1.657 0.000) 2.735 6.525 ( 2.176 -1.657 0.000) 2.735 6.715 ( -1.501 0.852 0.000) 1.726 6.715 ( 1.501 0.852 0.000) 1.726 6.832 ( -2.646 -1.834 0.000) 3.220 6.832 ( 2.646 -1.834 0.000) 3.220 6.896 ( -1.150 1.224 0.000) 1.679 6.896 ( 1.150 1.224 0.000) 1.679 6.968 ( -1.132 0.222 0.000) 1.153 6.968 ( 1.132 0.222 0.000) 1.153 ======================= Grid point 14 (9/60) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 0.000 8.586 0.000) 8.586 0.653 ( 0.000 14.681 0.000) 14.681 0.660 ( 0.000 -11.726 0.000) 11.726 0.750 ( 0.000 12.540 0.000) 12.540 0.881 ( 0.000 -7.829 0.000) 7.829 1.003 ( 0.000 -13.026 0.000) 13.026 1.062 ( 0.000 3.813 0.000) 3.813 1.146 ( 0.000 -4.740 0.000) 4.740 1.278 ( 0.000 14.687 0.000) 14.687 1.291 ( 0.000 3.142 0.000) 3.142 1.359 ( 0.000 -3.834 0.000) 3.834 1.423 ( 0.000 11.889 0.000) 11.889 1.425 ( 0.000 -4.518 0.000) 4.518 1.479 ( 0.000 1.401 0.000) 1.401 1.506 ( 0.000 -1.005 0.000) 1.005 1.605 ( 0.000 -4.084 0.000) 4.084 1.641 ( 0.000 8.230 0.000) 8.230 1.721 ( 0.000 0.586 0.000) 0.586 1.736 ( 0.000 7.544 0.000) 7.544 1.872 ( 0.000 0.672 0.000) 0.672 1.911 ( 0.000 -3.495 0.000) 3.495 1.929 ( 0.000 -10.043 0.000) 10.043 2.027 ( 0.000 4.458 0.000) 4.458 2.136 ( 0.000 2.668 0.000) 2.668 2.187 ( 0.000 -2.465 0.000) 2.465 2.199 ( 0.000 -11.296 0.000) 11.296 2.406 ( 0.000 4.805 0.000) 4.805 2.490 ( 0.000 -1.862 0.000) 1.862 2.509 ( 0.000 0.193 0.000) 0.193 2.509 ( 0.000 5.539 0.000) 5.539 2.571 ( 0.000 -10.230 0.000) 10.230 2.597 ( 0.000 -3.902 0.000) 3.902 2.890 ( 0.000 3.027 0.000) 3.027 2.971 ( 0.000 -5.592 0.000) 5.592 3.224 ( 0.000 -0.807 0.000) 0.807 3.229 ( 0.000 -1.217 0.000) 1.217 3.312 ( 0.000 0.252 0.000) 0.252 3.314 ( 0.000 1.012 0.000) 1.012 3.426 ( 0.000 15.107 0.000) 15.107 3.746 ( 0.000 -16.567 0.000) 16.567 3.839 ( 0.000 2.347 0.000) 2.347 3.902 ( 0.000 -4.133 0.000) 4.133 4.010 ( 0.000 8.059 0.000) 8.059 4.135 ( 0.000 -5.523 0.000) 5.523 4.149 ( 0.000 6.543 0.000) 6.543 4.221 ( 0.000 -0.898 0.000) 0.898 4.583 ( 0.000 4.388 0.000) 4.388 4.614 ( 0.000 -2.342 0.000) 2.342 4.630 ( 0.000 0.975 0.000) 0.975 4.746 ( 0.000 -6.949 0.000) 6.949 4.845 ( 0.000 6.442 0.000) 6.442 4.906 ( 0.000 7.713 0.000) 7.713 4.940 ( 0.000 -3.488 0.000) 3.488 5.032 ( 0.000 -0.022 0.000) 0.022 5.034 ( 0.000 -0.355 0.000) 0.355 5.065 ( 0.000 -8.248 0.000) 8.248 5.200 ( 0.000 3.753 0.000) 3.753 5.253 ( 0.000 -1.695 0.000) 1.695 5.415 ( 0.000 0.249 0.000) 0.249 5.419 ( 0.000 -0.178 0.000) 0.178 5.586 ( 0.000 5.536 0.000) 5.536 5.677 ( 0.000 -3.727 0.000) 3.727 5.847 ( 0.000 0.671 0.000) 0.671 5.859 ( 0.000 -0.569 0.000) 0.569 6.069 ( 0.000 3.576 0.000) 3.576 6.138 ( 0.000 -2.515 0.000) 2.515 6.150 ( 0.000 2.558 0.000) 2.558 6.195 ( 0.000 2.100 0.000) 2.100 6.202 ( 0.000 -2.955 0.000) 2.955 6.224 ( 0.000 3.712 0.000) 3.712 6.265 ( 0.000 -4.054 0.000) 4.054 6.312 ( 0.000 -5.162 0.000) 5.162 6.427 ( 0.000 1.156 0.000) 1.156 6.438 ( 0.000 0.022 0.000) 0.022 6.495 ( 0.000 2.762 0.000) 2.762 6.543 ( 0.000 -2.168 0.000) 2.168 6.709 ( 0.000 2.375 0.000) 2.375 6.758 ( 0.000 -2.689 0.000) 2.689 6.775 ( 0.000 -0.103 0.000) 0.103 6.778 ( 0.000 -0.429 0.000) 0.429 6.786 ( 0.000 3.386 0.000) 3.386 6.842 ( 0.000 -2.275 0.000) 2.275 6.967 ( 0.000 0.822 0.000) 0.822 6.980 ( 0.000 -0.511 0.000) 0.511 ======================= Grid point 15 (10/60) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 4.652 4.402 0.000) 6.405 0.626 ( -1.326 -2.973 0.000) 3.256 0.752 ( 6.500 12.427 0.000) 14.024 0.805 ( 4.020 6.157 0.000) 7.353 0.948 ( 4.311 -7.125 0.000) 8.328 1.021 ( 1.770 -12.390 0.000) 12.515 1.114 ( 2.893 3.870 0.000) 4.832 1.195 ( 4.422 -4.022 0.000) 5.978 1.282 ( 0.002 4.676 0.000) 4.676 1.283 ( -0.798 3.004 0.000) 3.108 1.347 ( -0.886 -3.620 0.000) 3.727 1.349 ( -5.196 -1.661 0.000) 5.455 1.449 ( 0.344 6.321 0.000) 6.331 1.529 ( -0.118 -1.961 0.000) 1.965 1.591 ( 9.074 5.721 0.000) 10.727 1.629 ( -1.167 7.964 0.000) 8.049 1.655 ( 7.469 -1.393 0.000) 7.598 1.712 ( -1.075 0.214 0.000) 1.096 1.806 ( 6.500 7.501 0.000) 9.925 1.869 ( -0.230 0.679 0.000) 0.717 1.906 ( -0.443 -3.315 0.000) 3.345 1.968 ( 4.029 -7.325 0.000) 8.360 2.071 ( 4.839 5.625 0.000) 7.420 2.144 ( 0.735 2.582 0.000) 2.684 2.194 ( 0.594 -2.435 0.000) 2.507 2.249 ( 4.284 -9.032 0.000) 9.997 2.401 ( -0.254 4.873 0.000) 4.880 2.486 ( -2.164 5.587 0.000) 5.991 2.498 ( 0.349 -3.891 0.000) 3.906 2.543 ( 4.502 1.193 0.000) 4.658 2.581 ( -1.555 -4.483 0.000) 4.745 2.639 ( 6.915 -10.860 0.000) 12.875 2.865 ( -2.433 3.187 0.000) 4.010 2.944 ( -2.783 -5.157 0.000) 5.860 3.224 ( 0.001 0.217 0.000) 0.217 3.241 ( 1.006 -1.515 0.000) 1.819 3.313 ( 0.112 1.553 0.000) 1.557 3.322 ( 0.365 0.549 0.000) 0.659 3.445 ( 1.993 13.310 0.000) 13.458 3.749 ( 0.395 -15.948 0.000) 15.953 3.783 ( -5.777 4.148 0.000) 7.112 3.861 ( -4.216 -4.453 0.000) 6.133 4.033 ( 2.226 7.280 0.000) 7.612 4.037 ( -9.119 6.094 0.000) 10.968 4.148 ( 1.302 -5.104 0.000) 5.267 4.151 ( -7.464 -4.609 0.000) 8.772 4.511 ( -6.173 2.399 0.000) 6.623 4.548 ( -5.341 -1.615 0.000) 5.579 4.617 ( -0.334 3.922 0.000) 3.936 4.729 ( -1.150 -5.969 0.000) 6.079 4.812 ( -2.817 5.441 0.000) 6.127 4.883 ( -4.130 -2.015 0.000) 4.595 4.932 ( 2.508 6.849 0.000) 7.294 5.050 ( 1.354 0.435 0.000) 1.422 5.060 ( 1.743 -0.354 0.000) 1.778 5.076 ( 0.918 -7.357 0.000) 7.414 5.245 ( 3.257 4.036 0.000) 5.186 5.310 ( 3.961 -2.628 0.000) 4.754 5.401 ( -1.186 0.514 0.000) 1.292 5.410 ( -0.933 -0.471 0.000) 1.045 5.585 ( 0.465 6.319 0.000) 6.336 5.691 ( 1.385 -4.491 0.000) 4.700 5.830 ( -1.890 1.142 0.000) 2.208 5.838 ( -1.060 0.239 0.000) 1.087 6.053 ( -1.066 3.455 0.000) 3.616 6.123 ( -1.108 -2.960 0.000) 3.160 6.139 ( -1.022 2.431 0.000) 2.637 6.164 ( -2.145 -0.061 0.000) 2.146 6.199 ( 0.233 2.715 0.000) 2.725 6.239 ( 0.093 1.500 0.000) 1.503 6.272 ( 0.530 -4.185 0.000) 4.219 6.306 ( -0.421 -4.883 0.000) 4.901 6.422 ( -0.015 2.077 0.000) 2.077 6.446 ( 0.550 -0.567 0.000) 0.790 6.499 ( 0.030 2.208 0.000) 2.208 6.543 ( -0.214 -2.139 0.000) 2.150 6.694 ( -0.612 1.921 0.000) 2.016 6.731 ( -0.660 -1.508 0.000) 1.646 6.777 ( -0.127 0.407 0.000) 0.426 6.794 ( 1.179 -1.390 0.000) 1.823 6.837 ( 3.015 1.829 0.000) 3.526 6.874 ( 2.444 -1.562 0.000) 2.901 6.968 ( -0.099 0.446 0.000) 0.457 6.975 ( -0.338 -0.210 0.000) 0.398 ======================= Grid point 16 (11/60) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 5.909 0.969 0.000) 5.988 0.668 ( 5.705 -1.691 0.000) 5.951 0.843 ( 1.496 6.970 0.000) 7.128 0.902 ( 5.102 5.346 0.000) 7.390 0.957 ( -4.590 -3.360 0.000) 5.688 1.075 ( 3.163 -10.305 0.000) 10.779 1.130 ( -2.155 1.960 0.000) 2.913 1.179 ( -4.999 -1.256 0.000) 5.154 1.260 ( -1.195 3.769 0.000) 3.954 1.273 ( -0.788 1.400 0.000) 1.606 1.337 ( 0.299 -3.982 0.000) 3.993 1.351 ( 3.808 -4.562 0.000) 5.942 1.475 ( 1.631 1.649 0.000) 2.320 1.495 ( 0.648 0.140 0.000) 0.663 1.591 ( -2.486 6.801 0.000) 7.241 1.669 ( -3.070 -0.487 0.000) 3.109 1.763 ( 5.277 2.310 0.000) 5.761 1.803 ( 4.846 -2.325 0.000) 5.375 1.860 ( -0.722 0.881 0.000) 1.139 1.895 ( -0.635 -3.058 0.000) 3.123 2.035 ( 12.711 5.142 0.000) 13.712 2.100 ( 6.834 -2.627 0.000) 7.321 2.163 ( 0.856 2.359 0.000) 2.510 2.208 ( 0.572 -2.260 0.000) 2.331 2.213 ( 7.415 7.661 0.000) 10.662 2.354 ( 4.979 -4.674 0.000) 6.829 2.421 ( 4.047 4.954 0.000) 6.397 2.425 ( -3.461 5.973 0.000) 6.904 2.525 ( 2.809 -5.151 0.000) 5.867 2.532 ( -3.056 -5.173 0.000) 6.008 2.736 ( 14.441 3.648 0.000) 14.895 2.780 ( -5.920 2.471 0.000) 6.415 2.838 ( -7.545 -3.627 0.000) 8.372 2.879 ( 15.521 -10.561 0.000) 18.774 3.222 ( -0.498 2.495 0.000) 2.545 3.264 ( 0.820 -1.743 0.000) 1.926 3.315 ( 0.182 2.701 0.000) 2.708 3.324 ( -0.019 -0.131 0.000) 0.132 3.514 ( 4.548 9.771 0.000) 10.778 3.562 ( -15.308 7.960 0.000) 17.254 3.702 ( -12.116 -7.642 0.000) 14.325 3.771 ( 1.907 -14.287 0.000) 14.414 3.813 ( -10.661 5.775 0.000) 12.124 3.963 ( -8.007 -8.638 0.000) 11.778 4.105 ( 4.654 5.650 0.000) 7.320 4.196 ( 3.405 -4.125 0.000) 5.349 4.365 ( -7.040 3.266 0.000) 7.761 4.423 ( -6.469 -3.025 0.000) 7.141 4.627 ( 1.406 4.917 0.000) 5.114 4.716 ( 0.181 -3.899 0.000) 3.904 4.742 ( -3.494 4.388 0.000) 5.609 4.798 ( -3.580 -1.370 0.000) 3.834 4.998 ( 3.316 5.009 0.000) 6.007 5.072 ( 0.388 1.410 0.000) 1.463 5.093 ( 1.299 -0.533 0.000) 1.404 5.098 ( 1.013 -4.810 0.000) 4.915 5.303 ( 2.048 3.518 0.000) 4.071 5.365 ( 0.950 -2.746 0.000) 2.906 5.372 ( -1.511 0.749 0.000) 1.686 5.384 ( -1.270 -0.608 0.000) 1.408 5.629 ( 3.655 5.996 0.000) 7.022 5.734 ( 2.479 -4.648 0.000) 5.268 5.784 ( -2.582 2.619 0.000) 3.678 5.816 ( -1.133 -0.700 0.000) 1.332 6.040 ( 0.037 3.049 0.000) 3.049 6.103 ( -2.241 2.409 0.000) 3.290 6.103 ( -0.514 -3.189 0.000) 3.230 6.130 ( -1.249 -0.535 0.000) 1.358 6.202 ( 0.070 3.605 0.000) 3.606 6.224 ( -1.129 2.888 0.000) 3.101 6.282 ( 0.465 -4.441 0.000) 4.465 6.299 ( -0.325 -4.725 0.000) 4.736 6.432 ( 0.948 1.818 0.000) 2.050 6.462 ( 1.016 -1.248 0.000) 1.609 6.485 ( -1.211 1.620 0.000) 2.022 6.524 ( -1.539 -2.315 0.000) 2.780 6.704 ( 1.479 1.837 0.000) 2.358 6.745 ( 1.692 -2.116 0.000) 2.709 6.768 ( -0.860 1.559 0.000) 1.781 6.806 ( -0.196 -2.389 0.000) 2.397 6.894 ( 2.261 1.918 0.000) 2.965 6.925 ( 2.196 -1.092 0.000) 2.452 6.954 ( -0.938 1.157 0.000) 1.489 6.973 ( -0.146 -0.668 0.000) 0.684 ======================= Grid point 17 (12/60) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -8.974 0.174 0.000) 8.976 0.793 ( 8.974 0.174 0.000) 8.976 0.800 ( -5.646 -1.389 0.000) 5.815 0.800 ( 5.646 -1.389 0.000) 5.815 1.014 ( -5.677 4.510 0.000) 7.250 1.014 ( 5.677 4.510 0.000) 7.250 1.136 ( -2.187 -6.741 0.000) 7.087 1.136 ( 2.187 -6.741 0.000) 7.087 1.247 ( -0.408 5.043 0.000) 5.059 1.247 ( 0.408 5.043 0.000) 5.059 1.361 ( -1.661 -6.057 0.000) 6.280 1.361 ( 1.661 -6.057 0.000) 6.280 1.524 ( -3.751 5.178 0.000) 6.394 1.524 ( 3.751 5.178 0.000) 6.394 1.585 ( -4.763 -0.735 0.000) 4.819 1.585 ( 4.763 -0.735 0.000) 4.819 1.833 ( -2.032 1.320 0.000) 2.423 1.833 ( 2.032 1.320 0.000) 2.423 1.871 ( -1.920 -2.955 0.000) 3.524 1.871 ( 1.920 -2.955 0.000) 3.524 2.166 ( -1.186 1.797 0.000) 2.154 2.166 ( 1.186 1.797 0.000) 2.154 2.201 ( -2.014 -1.984 0.000) 2.827 2.201 ( 2.014 -1.984 0.000) 2.827 2.344 ( -4.444 7.143 0.000) 8.413 2.344 ( 4.444 7.143 0.000) 8.413 2.451 ( -4.816 -3.670 0.000) 6.054 2.451 ( 4.816 -3.670 0.000) 6.054 2.606 ( -10.475 1.278 0.000) 10.553 2.606 ( 10.475 1.278 0.000) 10.553 2.648 ( -8.931 -2.720 0.000) 9.336 2.648 ( 8.931 -2.720 0.000) 9.336 3.103 ( -16.645 6.319 0.000) 17.804 3.103 ( 16.645 6.319 0.000) 17.804 3.194 ( -9.939 -1.714 0.000) 10.086 3.194 ( 9.939 -1.714 0.000) 10.086 3.319 ( -1.313 1.825 0.000) 2.248 3.319 ( 1.313 1.825 0.000) 2.248 3.396 ( -11.077 -5.720 0.000) 12.467 3.396 ( 11.077 -5.720 0.000) 12.467 3.635 ( -6.940 6.954 0.000) 9.825 3.635 ( 6.940 6.954 0.000) 9.825 3.836 ( -4.406 -11.712 0.000) 12.514 3.836 ( 4.406 -11.712 0.000) 12.514 4.223 ( -6.346 4.143 0.000) 7.579 4.223 ( 6.346 4.143 0.000) 7.579 4.292 ( -5.605 -3.291 0.000) 6.500 4.292 ( 5.605 -3.291 0.000) 6.500 4.674 ( -2.880 4.376 0.000) 5.239 4.674 ( 2.880 4.376 0.000) 5.239 4.739 ( -1.977 -2.250 0.000) 2.995 4.739 ( 1.977 -2.250 0.000) 2.995 5.056 ( -1.919 3.038 0.000) 3.594 5.056 ( 1.919 3.038 0.000) 3.594 5.109 ( -0.099 -2.107 0.000) 2.109 5.109 ( 0.099 -2.107 0.000) 2.109 5.338 ( -1.564 1.815 0.000) 2.396 5.338 ( 1.564 1.815 0.000) 2.396 5.370 ( -0.120 -1.324 0.000) 1.329 5.370 ( 0.120 -1.324 0.000) 1.329 5.715 ( -3.974 4.086 0.000) 5.700 5.715 ( 3.974 4.086 0.000) 5.700 5.784 ( -2.033 -2.843 0.000) 3.495 5.784 ( 2.033 -2.843 0.000) 3.495 6.059 ( -1.691 2.646 0.000) 3.140 6.059 ( 1.691 2.646 0.000) 3.140 6.107 ( -0.808 -2.245 0.000) 2.386 6.107 ( 0.808 -2.245 0.000) 2.386 6.206 ( -0.464 4.012 0.000) 4.039 6.206 ( 0.464 4.012 0.000) 4.039 6.291 ( -0.384 -4.659 0.000) 4.674 6.291 ( 0.384 -4.659 0.000) 4.674 6.457 ( -1.342 1.426 0.000) 1.958 6.457 ( 1.342 1.426 0.000) 1.958 6.489 ( -1.587 -1.875 0.000) 2.457 6.489 ( 1.587 -1.875 0.000) 2.457 6.740 ( -1.689 1.885 0.000) 2.531 6.740 ( 1.689 1.885 0.000) 2.531 6.785 ( -1.711 -2.633 0.000) 3.140 6.785 ( 1.711 -2.633 0.000) 3.140 6.931 ( -1.334 1.951 0.000) 2.363 6.931 ( 1.334 1.951 0.000) 2.363 6.961 ( -1.104 -1.005 0.000) 1.493 6.961 ( 1.104 -1.005 0.000) 1.493 ======================= Grid point 35 (13/60) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.224 ( 0.000 0.000 12.511) 12.511 0.286 ( 0.000 0.000 14.391) 14.391 0.565 ( 0.000 0.000 25.627) 25.627 0.712 ( 0.000 0.000 4.679) 4.679 1.008 ( 0.000 0.000 3.946) 3.946 1.035 ( 0.000 0.000 3.494) 3.494 1.108 ( 0.000 0.000 6.295) 6.295 1.179 ( 0.000 0.000 -3.202) 3.202 1.234 ( 0.000 0.000 -3.722) 3.722 1.256 ( 0.000 0.000 -1.709) 1.709 1.320 ( 0.000 0.000 -2.486) 2.486 1.356 ( 0.000 0.000 -3.592) 3.592 1.423 ( 0.000 0.000 2.835) 2.835 1.449 ( 0.000 0.000 -2.894) 2.894 1.462 ( 0.000 0.000 0.568) 0.568 1.527 ( 0.000 0.000 4.141) 4.141 1.566 ( 0.000 0.000 0.174) 0.174 1.595 ( 0.000 0.000 1.390) 1.390 1.633 ( 0.000 0.000 -1.964) 1.964 1.943 ( 0.000 0.000 -1.576) 1.576 1.966 ( 0.000 0.000 -4.902) 4.902 1.976 ( 0.000 0.000 0.602) 0.602 2.060 ( 0.000 0.000 -0.228) 0.228 2.229 ( 0.000 0.000 0.003) 0.003 2.231 ( 0.000 0.000 -4.218) 4.218 2.314 ( 0.000 0.000 0.864) 0.864 2.317 ( 0.000 0.000 1.082) 1.082 2.348 ( 0.000 0.000 2.584) 2.584 2.547 ( 0.000 0.000 3.445) 3.445 2.565 ( 0.000 0.000 -1.341) 1.341 2.649 ( 0.000 0.000 -7.273) 7.273 2.729 ( 0.000 0.000 -0.782) 0.782 2.917 ( 0.000 0.000 6.163) 6.163 3.132 ( 0.000 0.000 -0.196) 0.196 3.209 ( 0.000 0.000 0.482) 0.482 3.264 ( 0.000 0.000 -1.358) 1.358 3.291 ( 0.000 0.000 -1.553) 1.553 3.310 ( 0.000 0.000 -0.055) 0.055 3.468 ( 0.000 0.000 4.879) 4.879 3.663 ( 0.000 0.000 1.296) 1.296 3.826 ( 0.000 0.000 2.040) 2.040 3.878 ( 0.000 0.000 -2.812) 2.812 4.058 ( 0.000 0.000 -2.128) 2.128 4.180 ( 0.000 0.000 3.076) 3.076 4.212 ( 0.000 0.000 0.385) 0.385 4.312 ( 0.000 0.000 -7.406) 7.406 4.421 ( 0.000 0.000 1.952) 1.952 4.543 ( 0.000 0.000 0.082) 0.082 4.674 ( 0.000 0.000 6.046) 6.046 4.726 ( 0.000 0.000 0.211) 0.211 4.833 ( 0.000 0.000 -1.047) 1.047 4.921 ( 0.000 0.000 -2.062) 2.062 4.958 ( 0.000 0.000 -2.844) 2.844 4.961 ( 0.000 0.000 -0.467) 0.467 5.019 ( 0.000 0.000 -3.610) 3.610 5.164 ( 0.000 0.000 -3.276) 3.276 5.249 ( 0.000 0.000 -1.828) 1.828 5.298 ( 0.000 0.000 3.195) 3.195 5.357 ( 0.000 0.000 -3.254) 3.254 5.458 ( 0.000 0.000 2.933) 2.933 5.471 ( 0.000 0.000 2.559) 2.559 5.679 ( 0.000 0.000 -0.122) 0.122 5.731 ( 0.000 0.000 -0.535) 0.535 5.820 ( 0.000 0.000 -0.830) 0.830 5.968 ( 0.000 0.000 -2.054) 2.054 6.062 ( 0.000 0.000 -2.451) 2.451 6.104 ( 0.000 0.000 2.099) 2.099 6.153 ( 0.000 0.000 -2.224) 2.224 6.229 ( 0.000 0.000 -1.771) 1.771 6.248 ( 0.000 0.000 -1.358) 1.358 6.334 ( 0.000 0.000 2.971) 2.971 6.393 ( 0.000 0.000 -0.587) 0.587 6.395 ( 0.000 0.000 1.228) 1.228 6.449 ( 0.000 0.000 1.876) 1.876 6.481 ( 0.000 0.000 -0.466) 0.466 6.592 ( 0.000 0.000 -0.565) 0.565 6.688 ( 0.000 0.000 0.559) 0.559 6.727 ( 0.000 0.000 0.166) 0.166 6.778 ( 0.000 0.000 -0.428) 0.428 6.809 ( 0.000 0.000 1.352) 1.352 6.825 ( 0.000 0.000 -0.395) 0.395 6.883 ( 0.000 0.000 0.657) 0.657 6.943 ( 0.000 0.000 -0.158) 0.158 6.984 ( 0.000 0.000 -0.407) 0.407 ======================= Grid point 36 (14/60) ======================= q-point: ( 0.17 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 12.571 0.000 7.334) 14.554 0.471 ( 11.585 0.000 9.012) 14.677 0.646 ( -2.171 0.000 7.362) 7.676 0.888 ( 21.560 0.000 7.637) 22.872 1.022 ( -0.724 0.000 3.687) 3.758 1.064 ( 2.208 0.000 2.935) 3.673 1.154 ( 5.586 0.000 7.909) 9.683 1.175 ( -0.697 0.000 -3.423) 3.494 1.258 ( 2.526 0.000 -3.092) 3.993 1.294 ( 0.400 0.000 -2.685) 2.715 1.301 ( -0.487 0.000 -1.771) 1.837 1.368 ( 3.125 0.000 -0.449) 3.157 1.453 ( -0.883 0.000 -0.194) 0.904 1.459 ( 1.119 0.000 3.056) 3.255 1.473 ( -4.437 0.000 -3.540) 5.676 1.512 ( 0.787 0.000 2.417) 2.542 1.542 ( -0.213 0.000 1.312) 1.330 1.653 ( 13.700 0.000 -0.422) 13.707 1.750 ( 5.386 0.000 1.352) 5.553 1.893 ( -2.926 0.000 1.759) 3.414 1.968 ( 1.423 0.000 -2.955) 3.279 1.998 ( 1.196 0.000 -1.399) 1.840 2.068 ( 0.671 0.000 -0.187) 0.697 2.226 ( -0.498 0.000 -3.120) 3.159 2.227 ( -0.042 0.000 -0.257) 0.260 2.306 ( -0.657 0.000 0.648) 0.923 2.321 ( 0.329 0.000 1.404) 1.442 2.356 ( 0.876 0.000 2.847) 2.979 2.566 ( 1.971 0.000 2.110) 2.887 2.629 ( 6.218 0.000 -2.504) 6.703 2.645 ( -0.448 0.000 -6.644) 6.660 2.738 ( 0.887 0.000 -0.094) 0.892 2.898 ( -1.652 0.000 5.920) 6.146 3.109 ( -1.650 0.000 0.277) 1.673 3.207 ( -0.909 0.000 0.070) 0.912 3.243 ( -4.685 0.000 -1.250) 4.849 3.273 ( 0.594 0.000 -1.495) 1.609 3.329 ( 1.455 0.000 -0.212) 1.470 3.523 ( 5.285 0.000 3.888) 6.561 3.613 ( -12.930 0.000 1.411) 13.007 3.697 ( 2.348 0.000 1.071) 2.580 3.936 ( -1.978 0.000 -0.599) 2.066 4.026 ( -0.885 0.000 -2.135) 2.311 4.132 ( -2.884 0.000 1.878) 3.441 4.223 ( -0.528 0.000 1.158) 1.273 4.253 ( -5.354 0.000 -5.968) 8.018 4.416 ( -0.488 0.000 2.056) 2.113 4.536 ( -0.680 0.000 0.316) 0.750 4.644 ( -2.390 0.000 4.559) 5.148 4.649 ( -5.875 0.000 3.186) 6.683 4.808 ( -2.010 0.000 -0.968) 2.231 4.853 ( -5.158 0.000 -1.956) 5.517 4.929 ( -1.933 0.000 3.050) 3.611 4.995 ( 2.539 0.000 -2.299) 3.425 5.023 ( 0.174 0.000 -3.502) 3.506 5.119 ( 1.906 0.000 -0.007) 1.906 5.217 ( -2.493 0.000 -1.777) 3.061 5.349 ( -0.970 0.000 -3.366) 3.503 5.375 ( 6.122 0.000 2.432) 6.588 5.433 ( -1.462 0.000 2.476) 2.875 5.465 ( -0.948 0.000 2.134) 2.336 5.691 ( 0.795 0.000 0.201) 0.820 5.761 ( 2.337 0.000 -0.987) 2.537 5.814 ( -0.417 0.000 -0.505) 0.655 5.964 ( -0.476 0.000 -2.434) 2.480 6.046 ( -1.303 0.000 -2.100) 2.472 6.109 ( 0.091 0.000 1.337) 1.340 6.139 ( -1.066 0.000 -2.102) 2.357 6.218 ( -1.053 0.000 -1.657) 1.963 6.233 ( -2.226 0.000 0.155) 2.232 6.330 ( 1.518 0.000 1.376) 2.048 6.392 ( -0.160 0.000 0.806) 0.822 6.420 ( 1.831 0.000 -0.507) 1.900 6.462 ( -1.509 0.000 -0.469) 1.580 6.488 ( 1.396 0.000 1.832) 2.304 6.588 ( 1.248 0.000 0.862) 1.517 6.686 ( -0.612 0.000 1.340) 1.473 6.691 ( 0.330 0.000 0.825) 0.889 6.791 ( -1.488 0.000 1.539) 2.141 6.833 ( 1.882 0.000 -2.629) 3.233 6.856 ( 2.572 0.000 -0.466) 2.614 6.894 ( 0.471 0.000 0.333) 0.577 6.955 ( 0.853 0.000 -0.289) 0.901 6.968 ( -1.386 0.000 -0.414) 1.446 ======================= Grid point 37 (15/60) ======================= q-point: ( 0.33 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 5.148 0.000 12.302) 13.336 0.729 ( 12.644 0.000 1.948) 12.794 0.738 ( 10.349 0.000 -0.011) 10.349 0.954 ( -5.607 0.000 3.248) 6.480 1.089 ( 1.244 0.000 4.611) 4.776 1.097 ( 0.434 0.000 0.714) 0.835 1.123 ( -4.872 0.000 -3.227) 5.844 1.200 ( -4.892 0.000 0.686) 4.940 1.280 ( 0.008 0.000 -0.065) 0.066 1.299 ( -0.468 0.000 -3.244) 3.277 1.349 ( 2.583 0.000 -4.569) 5.249 1.419 ( -0.349 0.000 1.888) 1.920 1.442 ( -0.048 0.000 -5.069) 5.069 1.450 ( -0.508 0.000 2.873) 2.917 1.544 ( 1.867 0.000 0.375) 1.905 1.575 ( 3.030 0.000 2.224) 3.759 1.610 ( 15.407 0.000 4.934) 16.177 1.843 ( -1.353 0.000 1.005) 1.686 1.855 ( 4.766 0.000 2.604) 5.431 1.979 ( 13.137 0.000 -0.636) 13.153 2.009 ( -0.473 0.000 -0.904) 1.021 2.036 ( 5.347 0.000 0.237) 5.353 2.086 ( 0.969 0.000 -0.168) 0.984 2.206 ( -1.533 0.000 0.059) 1.535 2.245 ( 2.527 0.000 -0.235) 2.538 2.312 ( 2.521 0.000 0.655) 2.605 2.323 ( -0.182 0.000 1.326) 1.338 2.413 ( 5.970 0.000 2.540) 6.488 2.619 ( -2.654 0.000 -4.361) 5.105 2.621 ( 3.030 0.000 -0.445) 3.062 2.698 ( -0.997 0.000 -1.115) 1.496 2.866 ( -0.591 0.000 4.466) 4.505 2.891 ( 13.382 0.000 -2.180) 13.558 3.048 ( -5.739 0.000 1.218) 5.867 3.094 ( -9.123 0.000 -0.233) 9.126 3.179 ( -1.412 0.000 0.536) 1.511 3.248 ( -5.002 0.000 -0.301) 5.011 3.341 ( -3.904 0.000 0.181) 3.908 3.372 ( -1.427 0.000 1.349) 1.964 3.685 ( 9.797 0.000 1.392) 9.895 3.719 ( -9.099 0.000 -2.285) 9.381 3.814 ( 0.089 0.000 2.502) 2.504 4.008 ( -3.414 0.000 0.428) 3.440 4.091 ( 0.553 0.000 -2.170) 2.239 4.105 ( -8.348 0.000 -3.494) 9.049 4.184 ( -2.503 0.000 -0.739) 2.610 4.412 ( 0.609 0.000 2.005) 2.095 4.523 ( -0.176 0.000 2.456) 2.462 4.561 ( -2.259 0.000 4.583) 5.109 4.573 ( -4.876 0.000 2.711) 5.579 4.750 ( -3.216 0.000 -1.400) 3.508 4.763 ( -2.026 0.000 -0.940) 2.233 4.940 ( 2.180 0.000 0.612) 2.264 5.019 ( -0.657 0.000 -2.868) 2.943 5.052 ( 2.825 0.000 -2.137) 3.542 5.163 ( -2.522 0.000 -1.896) 3.155 5.188 ( 3.602 0.000 -1.788) 4.021 5.316 ( -2.170 0.000 -2.858) 3.588 5.408 ( -0.766 0.000 1.680) 1.846 5.435 ( -1.660 0.000 1.757) 2.417 5.512 ( 6.343 0.000 1.627) 6.548 5.691 ( -1.365 0.000 0.494) 1.451 5.798 ( 1.059 0.000 -1.138) 1.555 5.820 ( 0.977 0.000 -0.315) 1.026 5.960 ( 0.262 0.000 -1.737) 1.757 6.012 ( -1.768 0.000 -1.551) 2.352 6.113 ( 0.491 0.000 0.846) 0.978 6.122 ( -0.146 0.000 -1.752) 1.758 6.176 ( -2.593 0.000 1.115) 2.822 6.185 ( -2.019 0.000 -1.449) 2.485 6.381 ( 2.673 0.000 0.623) 2.745 6.392 ( 0.261 0.000 0.031) 0.263 6.430 ( -1.452 0.000 -0.516) 1.541 6.454 ( 0.486 0.000 0.437) 0.654 6.498 ( 1.062 0.000 0.969) 1.438 6.592 ( -1.570 0.000 0.582) 1.674 6.702 ( 0.784 0.000 1.370) 1.579 6.737 ( 4.780 0.000 0.063) 4.780 6.756 ( -1.663 0.000 1.792) 2.445 6.861 ( 0.817 0.000 -1.584) 1.783 6.896 ( -0.223 0.000 -0.002) 0.223 6.914 ( 2.609 0.000 -0.567) 2.669 6.927 ( -2.465 0.000 -0.124) 2.469 6.967 ( 0.157 0.000 -0.483) 0.508 ======================= Grid point 38 (16/60) ======================= q-point: (-0.50 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( -8.297 0.000 6.402) 10.480 0.786 ( 8.297 0.000 6.402) 10.480 0.967 ( -8.372 0.000 -0.776) 8.408 0.967 ( -3.952 0.000 -0.667) 4.008 0.967 ( 3.989 0.000 -0.730) 4.055 0.967 ( 8.335 0.000 -0.644) 8.360 1.129 ( -1.858 0.000 3.345) 3.826 1.129 ( 1.858 0.000 3.345) 3.826 1.288 ( -0.531 0.000 -1.395) 1.492 1.288 ( 0.531 0.000 -1.395) 1.492 1.411 ( -2.623 0.000 -4.593) 5.289 1.411 ( 2.623 0.000 -4.593) 5.289 1.423 ( -1.198 0.000 2.044) 2.369 1.423 ( 1.198 0.000 2.044) 2.369 1.592 ( -1.414 0.000 1.441) 2.019 1.592 ( 1.414 0.000 1.441) 2.019 1.790 ( -3.715 0.000 0.786) 3.797 1.790 ( 3.715 0.000 0.786) 3.797 1.966 ( -3.778 0.000 -0.840) 3.870 1.966 ( 3.778 0.000 -0.840) 3.870 2.096 ( -0.643 0.000 -0.519) 0.827 2.096 ( 0.643 0.000 -0.519) 0.827 2.154 ( -3.949 0.000 3.132) 5.040 2.154 ( 3.949 0.000 3.132) 5.040 2.298 ( -1.804 0.000 1.208) 2.171 2.298 ( 1.804 0.000 1.208) 2.171 2.490 ( -10.137 0.000 -1.456) 10.241 2.490 ( 10.137 0.000 -1.456) 10.241 2.617 ( -7.419 0.000 0.960) 7.480 2.617 ( 7.419 0.000 0.960) 7.480 2.757 ( -12.681 0.000 0.061) 12.681 2.757 ( 12.681 0.000 0.061) 12.681 2.915 ( -6.015 0.000 1.716) 6.255 2.915 ( 6.015 0.000 1.716) 6.255 3.154 ( -2.029 0.000 -0.845) 2.198 3.154 ( 2.029 0.000 -0.845) 2.198 3.245 ( -7.877 0.000 0.341) 7.885 3.245 ( 7.877 0.000 0.341) 7.885 3.445 ( -9.113 0.000 0.068) 9.113 3.445 ( 9.113 0.000 0.068) 9.113 3.907 ( -10.460 0.000 -1.313) 10.542 3.907 ( 10.460 0.000 -1.313) 10.542 3.907 ( -5.382 0.000 1.126) 5.498 3.907 ( 5.382 0.000 1.126) 5.498 4.131 ( -2.458 0.000 -2.123) 3.248 4.131 ( 2.458 0.000 -2.123) 3.248 4.462 ( -4.374 0.000 2.039) 4.826 4.462 ( 4.374 0.000 2.039) 4.826 4.531 ( -0.870 0.000 3.628) 3.731 4.531 ( 0.870 0.000 3.628) 3.731 4.731 ( -0.771 0.000 -0.990) 1.255 4.731 ( 0.771 0.000 -0.990) 1.255 4.990 ( -2.129 0.000 -1.390) 2.543 4.990 ( 2.129 0.000 -1.390) 2.543 5.110 ( -2.601 0.000 -2.034) 3.302 5.110 ( 2.601 0.000 -2.034) 3.302 5.260 ( -3.117 0.000 -2.365) 3.913 5.260 ( 3.117 0.000 -2.365) 3.913 5.407 ( -0.758 0.000 1.438) 1.626 5.407 ( 0.758 0.000 1.438) 1.626 5.628 ( -4.470 0.000 0.990) 4.578 5.628 ( 4.470 0.000 0.990) 4.578 5.822 ( -0.883 0.000 -0.772) 1.173 5.822 ( 0.883 0.000 -0.772) 1.173 5.977 ( -1.369 0.000 -1.385) 1.947 5.977 ( 1.369 0.000 -1.385) 1.947 6.133 ( -1.467 0.000 0.938) 1.742 6.133 ( 1.467 0.000 0.938) 1.742 6.142 ( -1.813 0.000 -1.424) 2.306 6.142 ( 1.813 0.000 -1.424) 2.306 6.405 ( -0.902 0.000 -0.435) 1.001 6.405 ( 0.902 0.000 -0.435) 1.001 6.431 ( -1.990 0.000 1.021) 2.237 6.431 ( 1.990 0.000 1.021) 2.237 6.545 ( -2.580 0.000 0.188) 2.587 6.545 ( 2.580 0.000 0.188) 2.587 6.724 ( -1.296 0.000 1.761) 2.186 6.724 ( 1.296 0.000 1.761) 2.186 6.835 ( -3.830 0.000 -0.770) 3.907 6.835 ( 3.830 0.000 -0.770) 3.907 6.893 ( -0.481 0.000 -0.040) 0.482 6.893 ( 0.481 0.000 -0.040) 0.482 6.956 ( -1.291 0.000 -0.583) 1.417 6.956 ( 1.291 0.000 -0.583) 1.417 ======================= Grid point 42 (17/60) ======================= q-point: ( 0.00 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 0.000 12.930 5.079) 13.892 0.398 ( 0.000 6.460 10.194) 12.068 0.639 ( 0.000 -0.309 3.911) 3.923 0.841 ( 0.000 17.675 12.379) 21.579 0.901 ( 0.000 -9.528 2.790) 9.928 1.041 ( 0.000 2.578 2.459) 3.562 1.089 ( 0.000 0.657 3.891) 3.946 1.166 ( 0.000 -7.375 -4.692) 8.741 1.216 ( 0.000 1.122 -2.651) 2.879 1.241 ( 0.000 -3.997 -0.178) 4.001 1.304 ( 0.000 2.266 0.181) 2.273 1.410 ( 0.000 5.686 -4.109) 7.015 1.460 ( 0.000 -0.174 -0.196) 0.262 1.481 ( 0.000 -0.741 -0.404) 0.844 1.485 ( 0.000 -1.155 3.631) 3.810 1.516 ( 0.000 6.185 4.075) 7.407 1.600 ( 0.000 2.191 -1.326) 2.561 1.639 ( 0.000 1.602 -1.879) 2.469 1.662 ( 0.000 5.628 1.304) 5.777 1.922 ( 0.000 -2.271 3.591) 4.249 1.924 ( 0.000 -3.553 -4.036) 5.377 1.965 ( 0.000 1.290 -2.379) 2.706 2.082 ( 0.000 1.609 -0.832) 1.812 2.162 ( 0.000 -5.782 3.004) 6.516 2.228 ( 0.000 -0.456 -1.039) 1.134 2.339 ( 0.000 2.507 0.308) 2.526 2.340 ( 0.000 -1.719 2.120) 2.730 2.352 ( 0.000 2.690 -2.258) 3.512 2.507 ( 0.000 -3.774 -2.511) 4.533 2.564 ( 0.000 1.506 4.006) 4.280 2.623 ( 0.000 -4.496 -4.472) 6.342 2.728 ( 0.000 0.005 -3.117) 3.117 2.962 ( 0.000 -2.681 7.136) 7.623 3.083 ( 0.000 -5.000 -0.345) 5.012 3.164 ( 0.000 2.295 0.257) 2.309 3.253 ( 0.000 -0.137 -0.692) 0.706 3.259 ( 0.000 -2.364 -0.260) 2.378 3.310 ( 0.000 0.055 0.014) 0.057 3.377 ( 0.000 -3.292 2.144) 3.929 3.803 ( 0.000 4.358 0.286) 4.367 3.865 ( 0.000 7.549 3.210) 8.203 3.900 ( 0.000 -4.102 -6.571) 7.747 3.972 ( 0.000 -2.193 -0.533) 2.257 4.120 ( 0.000 -3.377 5.047) 6.073 4.219 ( 0.000 0.757 0.552) 0.937 4.248 ( 0.000 -5.073 -0.622) 5.111 4.472 ( 0.000 4.870 1.057) 4.983 4.607 ( 0.000 4.611 -2.410) 5.203 4.691 ( 0.000 -3.078 0.652) 3.146 4.752 ( 0.000 5.427 4.473) 7.032 4.831 ( 0.000 -1.499 0.086) 1.502 4.857 ( 0.000 -3.670 -0.772) 3.750 4.952 ( 0.000 -0.832 -2.677) 2.803 4.978 ( 0.000 0.642 -2.926) 2.995 5.012 ( 0.000 -0.672 -3.453) 3.518 5.139 ( 0.000 1.794 0.188) 1.804 5.185 ( 0.000 -5.558 -1.917) 5.879 5.295 ( 0.000 -0.517 2.602) 2.653 5.397 ( 0.000 2.147 -1.330) 2.525 5.439 ( 0.000 -0.845 1.817) 2.004 5.491 ( 0.000 2.814 0.843) 2.937 5.716 ( 0.000 -1.313 -1.143) 1.740 5.790 ( 0.000 4.179 -4.568) 6.191 5.825 ( 0.000 0.474 -0.885) 1.004 5.987 ( 0.000 1.982 -2.050) 2.852 6.082 ( 0.000 1.886 -2.679) 3.276 6.126 ( 0.000 1.829 1.702) 2.498 6.157 ( 0.000 0.843 -2.033) 2.201 6.184 ( 0.000 -2.866 -2.817) 4.019 6.269 ( 0.000 -1.026 -0.155) 1.037 6.350 ( 0.000 1.831 0.507) 1.900 6.358 ( 0.000 -2.539 1.867) 3.152 6.409 ( 0.000 0.813 -1.042) 1.322 6.456 ( 0.000 -2.962 0.541) 3.011 6.472 ( 0.000 1.882 1.790) 2.598 6.582 ( 0.000 -0.778 0.529) 0.941 6.690 ( 0.000 0.114 0.718) 0.727 6.728 ( 0.000 1.843 0.671) 1.961 6.770 ( 0.000 -0.885 -0.782) 1.181 6.804 ( 0.000 -0.432 1.431) 1.495 6.811 ( 0.000 -1.195 0.305) 1.233 6.874 ( 0.000 -0.960 0.426) 1.050 6.950 ( 0.000 0.652 -0.195) 0.681 6.982 ( 0.000 -0.145 -0.399) 0.425 ======================= Grid point 43 (18/60) ======================= q-point: ( 0.17 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 9.046 2.144 5.968) 11.048 0.522 ( 7.026 6.443 4.276) 10.448 0.687 ( 2.322 4.205 9.243) 10.416 0.899 ( 3.754 -6.545 1.212) 7.642 1.000 ( 7.754 2.713 2.850) 8.695 1.082 ( -0.511 2.864 2.941) 4.137 1.138 ( 8.857 0.884 0.760) 8.933 1.191 ( 1.802 -4.234 -3.211) 5.611 1.214 ( -0.093 1.552 -1.491) 2.155 1.260 ( 2.077 -2.102 0.006) 2.955 1.317 ( -0.229 -0.209 -1.363) 1.398 1.391 ( -1.939 2.521 -0.677) 3.251 1.453 ( -0.698 -0.029 1.890) 2.015 1.467 ( -0.161 -1.001 1.792) 2.059 1.539 ( 4.017 7.900 5.209) 10.280 1.547 ( -0.341 0.930 0.463) 1.093 1.595 ( 0.022 5.917 -2.775) 6.535 1.663 ( 10.437 1.212 -0.409) 10.515 1.766 ( 5.360 1.844 2.112) 6.049 1.893 ( -1.575 -0.350 1.750) 2.381 1.948 ( 1.442 -2.925 -1.467) 3.576 1.980 ( 2.139 0.851 -1.707) 2.866 2.092 ( 0.908 1.816 -0.792) 2.180 2.167 ( 0.685 -5.143 2.043) 5.576 2.235 ( 0.449 -0.219 -0.327) 0.597 2.326 ( -0.380 1.933 0.798) 2.125 2.346 ( -0.451 2.768 -1.870) 3.371 2.360 ( 1.243 -0.345 1.906) 2.301 2.537 ( 2.443 -4.290 -3.513) 6.059 2.571 ( 1.499 0.212 2.841) 3.219 2.646 ( 2.057 -4.426 -2.086) 5.308 2.729 ( 0.068 0.898 -3.914) 4.016 2.961 ( 0.389 -1.448 5.843) 6.033 3.056 ( -2.642 -5.239 0.460) 5.885 3.169 ( 0.296 2.118 -0.042) 2.139 3.234 ( -2.245 -0.601 0.112) 2.327 3.265 ( 0.837 -0.412 -0.858) 1.268 3.321 ( 0.968 -0.451 0.092) 1.072 3.411 ( 3.247 -4.447 1.653) 5.749 3.687 ( -10.643 5.924 0.538) 12.192 3.857 ( 0.563 9.143 0.399) 9.169 3.910 ( -0.728 -8.745 -4.749) 9.977 3.945 ( -2.546 0.844 0.770) 2.791 4.078 ( -2.960 -4.897 3.519) 6.718 4.198 ( -3.295 -2.437 -0.436) 4.122 4.248 ( -0.292 -2.660 -0.668) 2.758 4.429 ( -3.515 4.463 1.841) 5.972 4.594 ( -5.601 -1.960 1.893) 6.229 4.597 ( -1.364 2.769 -1.144) 3.292 4.724 ( -2.874 4.559 4.225) 6.848 4.805 ( -3.062 -3.413 -1.428) 4.802 4.851 ( -1.284 2.438 -1.259) 3.029 4.898 ( -1.693 -1.472 1.363) 2.625 5.007 ( 2.220 0.652 -3.417) 4.127 5.021 ( 0.801 0.028 -3.319) 3.414 5.160 ( 1.895 2.499 -1.121) 3.331 5.179 ( -0.410 -2.860 -1.219) 3.136 5.355 ( 3.087 -0.943 0.293) 3.241 5.392 ( 0.556 1.457 -0.055) 1.561 5.424 ( -1.214 -0.678 1.542) 2.077 5.484 ( -0.136 3.088 1.089) 3.278 5.739 ( 1.552 -0.809 -1.597) 2.369 5.761 ( -1.133 3.248 -1.049) 3.596 5.819 ( -0.494 0.464 -0.679) 0.959 5.980 ( -0.518 1.758 -2.046) 2.747 6.066 ( -1.224 1.987 -2.205) 3.211 6.128 ( 0.011 1.266 0.501) 1.362 6.141 ( -1.205 0.740 -1.162) 1.830 6.182 ( -0.431 -2.363 -2.070) 3.171 6.248 ( -1.877 0.196 0.692) 2.011 6.353 ( 0.587 0.586 0.025) 0.830 6.365 ( 0.703 -1.189 1.479) 2.024 6.423 ( -0.334 -1.528 0.565) 1.662 6.431 ( -0.061 -1.118 -0.551) 1.248 6.492 ( 0.858 0.601 1.676) 1.976 6.582 ( 0.390 -0.832 0.738) 1.179 6.678 ( -0.430 0.261 1.000) 1.119 6.723 ( 0.292 1.936 0.232) 1.971 6.789 ( -0.983 -0.387 1.222) 1.615 6.807 ( 1.980 -1.601 -1.464) 2.937 6.844 ( 2.225 -1.019 0.149) 2.452 6.892 ( 1.315 -0.327 0.138) 1.362 6.958 ( 0.311 0.283 -0.302) 0.518 6.971 ( -0.776 0.177 -0.389) 0.886 ======================= Grid point 44 (19/60) ======================= q-point: ( 0.33 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 6.277 0.202 4.571) 7.767 0.716 ( 9.283 0.582 4.976) 10.548 0.789 ( 7.054 4.114 4.721) 9.432 0.943 ( -0.222 -3.291 1.405) 3.585 1.007 ( -4.157 -2.010 2.969) 5.490 1.111 ( 1.552 1.731 -0.477) 2.374 1.158 ( -4.390 -2.870 -0.697) 5.291 1.189 ( -2.623 2.249 -0.864) 3.561 1.247 ( 0.119 -4.695 -0.355) 4.710 1.296 ( -1.249 -1.739 -1.771) 2.779 1.342 ( 3.384 2.040 -1.969) 4.415 1.416 ( -0.142 0.879 1.503) 1.747 1.446 ( 5.681 -0.840 0.716) 5.787 1.479 ( -0.861 2.468 -1.980) 3.279 1.504 ( -1.438 -2.214 0.062) 2.641 1.592 ( -0.279 2.699 -1.086) 2.923 1.727 ( 8.162 6.927 4.365) 11.561 1.849 ( 0.204 -0.090 1.261) 1.280 1.880 ( 3.578 1.625 2.467) 4.640 1.947 ( 13.137 1.156 1.026) 13.228 1.970 ( 0.482 -3.184 0.427) 3.249 2.084 ( 6.414 3.302 -0.396) 7.225 2.116 ( 1.518 2.142 -0.480) 2.669 2.207 ( 3.479 -2.957 1.019) 4.678 2.238 ( -0.326 1.481 0.581) 1.624 2.324 ( -1.570 1.461 0.295) 2.165 2.345 ( 3.034 3.189 0.481) 4.427 2.416 ( 5.534 -0.334 1.917) 5.866 2.566 ( -0.022 -3.220 -3.310) 4.618 2.619 ( 1.467 -2.133 0.114) 2.592 2.699 ( -0.883 -0.585 -2.023) 2.283 2.763 ( 6.686 -2.610 0.371) 7.187 2.930 ( -7.629 -4.941 0.660) 9.113 3.047 ( 6.899 2.402 1.881) 7.544 3.174 ( 0.250 3.571 -0.417) 3.604 3.181 ( -2.656 2.841 1.059) 4.031 3.269 ( -1.510 0.937 -1.081) 2.081 3.345 ( 1.064 -1.155 0.021) 1.571 3.416 ( -12.229 6.500 1.780) 13.963 3.521 ( 6.836 -7.483 1.109) 10.195 3.741 ( -12.678 1.081 -1.464) 12.808 3.850 ( -5.614 -10.281 -2.005) 11.885 3.944 ( 2.686 4.367 1.230) 5.272 4.031 ( -1.015 -3.886 -0.853) 4.105 4.109 ( -2.837 -5.512 0.406) 6.212 4.226 ( -2.555 4.176 -2.309) 5.412 4.354 ( -1.839 -2.390 3.908) 4.936 4.503 ( -5.181 -2.869 1.980) 6.245 4.567 ( 0.220 2.110 1.669) 2.699 4.655 ( -3.090 5.440 2.334) 6.678 4.750 ( -1.505 -0.435 -1.010) 1.864 4.786 ( -2.862 1.484 -0.808) 3.323 4.939 ( 3.226 0.872 0.227) 3.349 5.025 ( -0.218 0.703 -2.742) 2.839 5.062 ( 2.400 0.609 -2.599) 3.590 5.147 ( -1.543 -1.721 -1.883) 2.982 5.224 ( 2.915 3.079 -1.550) 4.515 5.337 ( -2.250 1.659 -2.161) 3.533 5.399 ( -0.844 -0.859 1.212) 1.709 5.416 ( -0.814 -1.848 1.020) 2.263 5.543 ( 5.443 3.308 1.391) 6.519 5.723 ( -2.139 2.827 -0.061) 3.546 5.787 ( 1.691 -1.755 -1.196) 2.715 5.814 ( 0.136 -0.187 -0.320) 0.394 5.977 ( 0.388 1.771 -1.548) 2.383 6.034 ( -1.739 2.166 -1.650) 3.231 6.118 ( -0.449 -0.373 -1.471) 1.583 6.134 ( 0.401 1.415 0.759) 1.655 6.161 ( -1.364 -0.986 -1.188) 2.061 6.201 ( -2.307 1.618 1.061) 3.011 6.361 ( 0.308 -2.498 0.314) 2.536 6.387 ( -0.088 -2.556 0.096) 2.559 6.407 ( 0.925 0.443 0.799) 1.300 6.456 ( 0.890 0.050 -0.287) 0.937 6.495 ( 0.179 -0.269 1.109) 1.155 6.574 ( -1.662 -1.741 0.686) 2.503 6.693 ( 1.597 -0.057 1.058) 1.917 6.747 ( 0.630 0.622 0.116) 0.893 6.773 ( 0.840 0.555 1.106) 1.496 6.838 ( 0.751 -1.828 -1.271) 2.350 6.880 ( 1.051 -0.561 0.297) 1.227 6.922 ( 0.496 0.593 -0.713) 1.052 6.938 ( -0.505 0.676 0.030) 0.844 6.972 ( 0.108 0.212 -0.511) 0.564 ======================= Grid point 45 (20/60) ======================= q-point: (-0.50 0.20 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -7.875 1.549 4.575) 9.238 0.808 ( 7.875 1.549 4.575) 9.238 0.873 ( -1.951 -3.513 1.114) 4.170 0.873 ( 1.951 -3.513 1.114) 4.170 1.016 ( -5.486 -0.511 1.617) 5.742 1.016 ( 5.486 -0.511 1.617) 5.742 1.142 ( -1.126 2.477 0.904) 2.867 1.142 ( 1.126 2.477 0.904) 2.867 1.265 ( -1.363 -3.838 -1.396) 4.306 1.265 ( 1.363 -3.838 -1.396) 4.306 1.404 ( -2.230 3.150 0.186) 3.864 1.404 ( 2.230 3.150 0.186) 3.864 1.462 ( -1.228 -0.444 -1.612) 2.074 1.462 ( 1.228 -0.444 -1.612) 2.074 1.560 ( -2.923 -0.976 -0.165) 3.086 1.560 ( 2.923 -0.976 -0.165) 3.086 1.819 ( -2.286 1.978 1.312) 3.295 1.819 ( 2.286 1.978 1.312) 3.295 1.948 ( -2.071 -2.239 0.789) 3.150 1.948 ( 2.071 -2.239 0.789) 3.150 2.115 ( -1.342 2.325 -0.671) 2.767 2.115 ( 1.342 2.325 -0.671) 2.767 2.202 ( -3.807 4.181 1.629) 5.884 2.202 ( 3.807 4.181 1.629) 5.884 2.280 ( -2.574 -1.256 1.373) 3.177 2.280 ( 2.574 -1.256 1.373) 3.177 2.486 ( -7.861 -0.485 -0.792) 7.916 2.486 ( 7.861 -0.485 -0.792) 7.916 2.607 ( -8.297 -0.936 0.579) 8.370 2.607 ( 8.297 -0.936 0.579) 8.370 2.700 ( -8.482 -3.543 -0.224) 9.195 2.700 ( 8.482 -3.543 -0.224) 9.195 2.998 ( -12.652 5.980 1.345) 14.058 2.998 ( 12.652 5.980 1.345) 14.058 3.178 ( -0.902 2.031 -0.423) 2.262 3.178 ( 0.902 2.031 -0.423) 2.262 3.277 ( -5.246 2.984 0.112) 6.037 3.277 ( 5.246 2.984 0.112) 6.037 3.441 ( -10.997 -0.103 0.159) 10.999 3.441 ( 10.997 -0.103 0.159) 10.999 3.694 ( -8.471 -10.586 0.060) 13.558 3.694 ( 8.471 -10.586 0.060) 13.558 3.997 ( -2.251 -4.479 -1.637) 5.273 3.997 ( 2.251 -4.479 -1.637) 5.273 4.139 ( -4.479 4.371 0.032) 6.258 4.139 ( 4.479 4.371 0.032) 6.258 4.388 ( -4.432 -4.524 2.556) 6.830 4.388 ( 4.432 -4.524 2.556) 6.830 4.600 ( -2.265 4.322 1.969) 5.261 4.600 ( 2.265 4.322 1.969) 5.261 4.745 ( -0.938 0.715 -0.776) 1.412 4.745 ( 0.938 0.715 -0.776) 1.412 5.000 ( -2.225 1.328 -1.331) 2.913 5.000 ( 2.225 1.328 -1.331) 2.913 5.109 ( -2.045 -0.249 -2.190) 3.007 5.109 ( 2.045 -0.249 -2.190) 3.007 5.284 ( -2.747 2.122 -2.001) 4.007 5.284 ( 2.747 2.122 -2.001) 4.007 5.396 ( -0.598 -1.177 0.913) 1.605 5.396 ( 0.598 -1.177 0.913) 1.605 5.652 ( -4.485 2.533 0.724) 5.201 5.652 ( 4.485 2.533 0.724) 5.201 5.812 ( -0.623 -1.059 -0.804) 1.468 5.812 ( 0.623 -1.059 -0.804) 1.468 5.998 ( -1.546 2.016 -1.322) 2.864 5.998 ( 1.546 2.016 -1.322) 2.864 6.126 ( -1.083 -1.098 -1.208) 1.959 6.126 ( 1.083 -1.098 -1.208) 1.959 6.160 ( -1.455 2.201 0.976) 2.813 6.160 ( 1.455 2.201 0.976) 2.813 6.372 ( -0.736 -3.028 0.024) 3.116 6.372 ( 0.736 -3.028 0.024) 3.116 6.442 ( -1.609 0.838 0.769) 1.971 6.442 ( 1.609 0.838 0.769) 1.971 6.528 ( -2.331 -1.581 0.329) 2.836 6.528 ( 2.331 -1.581 0.329) 2.836 6.726 ( -1.462 0.377 1.173) 1.912 6.726 ( 1.462 0.377 1.173) 1.912 6.825 ( -2.220 -1.592 -0.589) 2.795 6.825 ( 2.220 -1.592 -0.589) 2.795 6.897 ( -0.943 1.142 -0.009) 1.481 6.897 ( 0.943 1.142 -0.009) 1.481 6.963 ( -1.083 0.278 -0.518) 1.232 6.963 ( 1.083 0.278 -0.518) 1.232 ======================= Grid point 49 (21/60) ======================= q-point: ( 0.00 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 0.000 4.901 2.842) 5.665 0.584 ( 0.000 1.045 -2.199) 2.434 0.743 ( 0.000 8.679 -0.392) 8.688 0.744 ( 0.000 -0.410 3.926) 3.947 0.905 ( 0.000 -4.963 2.446) 5.533 0.982 ( 0.000 -10.318 -1.303) 10.400 1.095 ( 0.000 2.653 2.921) 3.946 1.158 ( 0.000 -3.774 0.988) 3.901 1.263 ( 0.000 5.552 -1.271) 5.695 1.270 ( 0.000 2.211 -1.900) 2.915 1.416 ( 0.000 7.823 3.084) 8.408 1.430 ( 0.000 1.144 1.419) 1.823 1.432 ( 0.000 -1.942 0.342) 1.972 1.480 ( 0.000 0.168 0.524) 0.551 1.493 ( 0.000 3.796 0.310) 3.809 1.602 ( 0.000 -2.667 -0.526) 2.718 1.626 ( 0.000 4.072 -1.946) 4.513 1.710 ( 0.000 -2.429 -1.499) 2.854 1.783 ( 0.000 11.613 5.507) 12.852 1.865 ( 0.000 -1.611 -0.734) 1.770 1.902 ( 0.000 1.247 2.824) 3.087 2.016 ( 0.000 4.689 -1.062) 4.808 2.033 ( 0.000 -7.127 6.350) 9.545 2.122 ( 0.000 0.668 -1.301) 1.462 2.202 ( 0.000 -2.214 1.050) 2.450 2.226 ( 0.000 -9.792 2.647) 10.143 2.403 ( 0.000 3.343 -4.601) 5.687 2.411 ( 0.000 3.978 -0.626) 4.027 2.449 ( 0.000 -2.228 -4.931) 5.411 2.515 ( 0.000 -6.388 -1.886) 6.661 2.597 ( 0.000 2.002 3.952) 4.430 2.655 ( 0.000 -4.895 2.687) 5.584 2.907 ( 0.000 0.994 1.863) 2.111 2.973 ( 0.000 -5.379 -0.009) 5.379 3.217 ( 0.000 0.064 -1.238) 1.240 3.226 ( 0.000 -1.058 0.106) 1.063 3.315 ( 0.000 0.449 0.289) 0.534 3.324 ( 0.000 0.267 1.029) 1.063 3.415 ( 0.000 13.030 -0.977) 13.067 3.693 ( 0.000 -14.096 -4.773) 14.882 3.848 ( 0.000 2.676 0.927) 2.832 3.920 ( 0.000 -4.641 1.247) 4.806 4.031 ( 0.000 7.633 2.072) 7.909 4.134 ( 0.000 -0.527 0.043) 0.529 4.175 ( 0.000 0.494 2.595) 2.642 4.224 ( 0.000 -1.050 0.387) 1.119 4.573 ( 0.000 4.203 -1.028) 4.327 4.625 ( 0.000 -2.310 -0.289) 2.328 4.654 ( 0.000 1.231 2.375) 2.675 4.744 ( 0.000 -5.802 0.497) 5.823 4.841 ( 0.000 4.692 -0.074) 4.692 4.911 ( 0.000 6.853 0.252) 6.858 4.918 ( 0.000 -2.907 -2.007) 3.532 4.990 ( 0.000 0.559 -3.749) 3.790 4.999 ( 0.000 -0.569 -3.435) 3.481 5.056 ( 0.000 -7.635 -0.971) 7.697 5.205 ( 0.000 3.956 0.256) 3.964 5.268 ( 0.000 -2.410 1.399) 2.786 5.416 ( 0.000 0.452 -0.013) 0.453 5.426 ( 0.000 -0.620 0.609) 0.869 5.578 ( 0.000 5.343 -0.805) 5.403 5.668 ( 0.000 -3.757 -0.984) 3.884 5.829 ( 0.000 0.755 -2.504) 2.615 5.833 ( 0.000 0.209 -1.289) 1.306 6.041 ( 0.000 3.462 -2.063) 4.030 6.105 ( 0.000 -1.859 -2.313) 2.967 6.135 ( 0.000 -0.200 -3.598) 3.604 6.143 ( 0.000 0.086 -2.065) 2.067 6.204 ( 0.000 3.118 0.355) 3.138 6.241 ( 0.000 -1.324 1.500) 2.000 6.316 ( 0.000 -1.135 3.414) 3.598 6.343 ( 0.000 -2.941 2.354) 3.767 6.418 ( 0.000 -0.041 -0.731) 0.732 6.420 ( 0.000 0.217 -1.442) 1.459 6.513 ( 0.000 2.337 1.468) 2.760 6.555 ( 0.000 -1.958 0.955) 2.179 6.709 ( 0.000 1.651 -0.051) 1.651 6.744 ( 0.000 -1.802 -0.930) 2.028 6.774 ( 0.000 1.829 -0.094) 1.832 6.791 ( 0.000 -0.768 0.964) 1.232 6.803 ( 0.000 1.096 1.409) 1.785 6.844 ( 0.000 -2.187 0.321) 2.211 6.964 ( 0.000 0.778 -0.274) 0.824 6.977 ( 0.000 -0.477 -0.352) 0.593 ======================= Grid point 50 (22/60) ======================= q-point: ( 0.17 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 4.330 2.658 1.929) 5.435 0.615 ( 2.133 -2.352 0.546) 3.222 0.805 ( 4.316 3.305 2.001) 5.793 0.832 ( 6.923 8.958 4.121) 12.048 0.962 ( 3.102 -6.530 1.408) 7.365 1.018 ( 3.758 -7.706 0.166) 8.575 1.127 ( 1.385 1.850 1.107) 2.562 1.178 ( 2.202 -2.681 -1.438) 3.756 1.257 ( 0.229 1.839 -1.718) 2.527 1.267 ( -0.588 0.738 -1.378) 1.670 1.360 ( -3.847 2.311 0.620) 4.530 1.396 ( -2.278 -2.732 3.788) 5.197 1.441 ( -0.041 4.703 -0.119) 4.705 1.523 ( -0.117 -2.494 -0.291) 2.513 1.548 ( 3.077 6.254 -1.964) 7.241 1.619 ( 2.654 -0.457 -2.112) 3.422 1.692 ( 6.514 2.138 0.390) 6.867 1.727 ( 3.602 1.549 2.873) 4.861 1.846 ( 4.990 6.752 3.944) 9.276 1.877 ( 1.042 -0.696 -0.363) 1.304 1.909 ( 0.762 1.491 3.160) 3.576 2.017 ( 1.484 -1.710 2.693) 3.518 2.079 ( 4.607 2.020 1.573) 5.270 2.138 ( 1.201 2.250 -0.665) 2.635 2.208 ( 0.622 -2.175 1.218) 2.569 2.270 ( 3.837 -8.423 2.194) 9.512 2.403 ( -0.184 4.225 -0.325) 4.241 2.409 ( 0.176 3.067 -4.436) 5.396 2.478 ( 2.370 -1.761 -4.276) 5.196 2.537 ( 1.348 -6.424 -0.933) 6.630 2.593 ( 1.059 1.920 2.671) 3.456 2.669 ( 2.152 -6.023 1.306) 6.528 2.892 ( -1.144 0.164 2.889) 3.112 2.949 ( -2.446 -4.844 0.354) 5.438 3.225 ( 0.168 0.041 -0.092) 0.196 3.230 ( 0.906 -0.308 -1.029) 1.405 3.317 ( 0.115 1.016 0.389) 1.094 3.326 ( -0.038 0.791 0.515) 0.945 3.433 ( 1.827 10.942 -1.103) 11.148 3.687 ( -0.795 -12.402 -5.102) 13.434 3.798 ( -4.988 3.664 1.260) 6.316 3.886 ( -3.237 -5.290 1.492) 6.379 4.013 ( -5.611 6.443 -0.207) 8.546 4.083 ( -1.322 4.969 2.724) 5.819 4.131 ( -6.002 -4.395 -0.509) 7.456 4.185 ( -0.872 -4.249 2.416) 4.965 4.512 ( -5.592 2.924 -0.250) 6.316 4.562 ( -5.192 -2.432 0.667) 5.772 4.629 ( -0.910 3.568 1.315) 3.910 4.725 ( -1.188 -5.128 -0.026) 5.264 4.814 ( -2.632 4.364 0.414) 5.114 4.872 ( -3.714 -1.539 -0.912) 4.122 4.934 ( 2.247 5.910 0.108) 6.324 5.014 ( 2.025 0.237 -3.731) 4.252 5.021 ( 1.705 -0.327 -3.380) 3.800 5.070 ( 1.110 -6.416 -0.899) 6.573 5.243 ( 2.702 4.304 -0.357) 5.094 5.316 ( 3.214 -3.118 0.518) 4.508 5.403 ( -1.159 0.333 0.021) 1.207 5.412 ( -1.175 -0.582 0.358) 1.359 5.581 ( 0.825 5.985 -0.392) 6.054 5.683 ( 1.462 -4.366 -0.882) 4.688 5.813 ( -1.312 1.520 -1.614) 2.577 5.825 ( -0.669 -0.004 -1.088) 1.277 6.031 ( -0.675 3.440 -1.755) 3.920 6.094 ( -0.828 -1.528 -1.985) 2.638 6.124 ( -1.104 -0.014 -2.896) 3.099 6.137 ( -0.583 -0.318 -1.684) 1.810 6.201 ( -0.093 3.285 0.557) 3.333 6.242 ( 0.049 -0.776 0.877) 1.172 6.315 ( -0.317 -1.603 2.888) 3.318 6.335 ( -0.836 -3.318 2.328) 4.139 6.414 ( 0.188 1.251 -0.619) 1.409 6.430 ( 0.744 -0.295 -1.261) 1.494 6.516 ( -0.108 1.811 1.336) 2.253 6.554 ( -0.261 -1.975 0.967) 2.215 6.697 ( -0.443 1.585 0.282) 1.670 6.731 ( -0.452 -1.468 -0.028) 1.536 6.779 ( 0.229 0.299 -0.091) 0.387 6.791 ( 0.534 -0.712 0.136) 0.900 6.844 ( 2.661 1.332 0.640) 3.044 6.875 ( 2.267 -1.427 0.110) 2.681 6.965 ( -0.107 0.438 -0.307) 0.545 6.971 ( -0.340 -0.189 -0.337) 0.515 ======================= Grid point 51 (23/60) ======================= q-point: ( 0.33 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 6.880 1.136 2.010) 7.257 0.699 ( 5.937 -3.290 2.981) 7.414 0.886 ( 1.608 4.231 3.819) 5.922 0.936 ( 3.682 6.397 3.433) 8.141 0.975 ( -3.375 -3.652 1.626) 5.232 1.075 ( 1.182 -5.928 0.582) 6.072 1.140 ( 0.800 0.038 0.268) 0.844 1.160 ( -4.614 -2.294 -1.252) 5.303 1.244 ( -0.429 4.148 -1.447) 4.414 1.289 ( -1.402 2.037 1.214) 2.755 1.337 ( 3.437 -3.629 -1.132) 5.125 1.357 ( -0.521 -4.685 1.568) 4.968 1.466 ( 2.463 1.971 -0.699) 3.231 1.490 ( -0.547 -0.157 -0.073) 0.574 1.566 ( -1.179 5.184 -2.333) 5.805 1.624 ( -1.616 -0.370 -3.208) 3.611 1.805 ( 3.292 2.172 3.194) 5.075 1.838 ( 3.365 -1.077 2.629) 4.404 1.882 ( -0.235 0.272 1.857) 1.891 1.912 ( 0.078 -2.569 1.674) 3.067 2.044 ( 10.857 4.750 0.813) 11.879 2.109 ( 6.029 -2.464 1.185) 6.620 2.160 ( 0.904 2.800 -0.351) 2.964 2.209 ( 3.196 0.030 0.648) 3.261 2.238 ( 4.768 4.802 1.876) 7.022 2.364 ( 3.885 -3.869 0.986) 5.571 2.408 ( -0.205 4.382 -1.307) 4.577 2.424 ( 4.193 4.461 0.338) 6.131 2.503 ( -0.639 -3.342 -2.236) 4.071 2.543 ( 0.586 -5.433 1.001) 5.555 2.704 ( 5.300 2.165 -2.404) 6.209 2.748 ( 2.322 -0.895 -2.877) 3.804 2.867 ( -2.050 -0.728 3.022) 3.724 2.941 ( 9.481 -8.046 4.781) 13.323 3.225 ( -0.385 2.261 0.290) 2.311 3.257 ( 1.448 -0.733 -0.795) 1.807 3.309 ( -0.932 2.973 -0.522) 3.159 3.325 ( 0.058 -0.447 0.047) 0.454 3.484 ( 0.665 6.141 -1.882) 6.457 3.580 ( -9.874 6.346 0.176) 11.739 3.673 ( -7.126 -6.332 -1.311) 9.622 3.800 ( -11.170 4.428 -0.796) 12.042 3.803 ( -2.816 -10.143 1.807) 10.680 3.947 ( -8.091 -8.208 -1.471) 11.619 4.130 ( 4.088 5.410 2.326) 7.169 4.217 ( 2.952 -3.489 1.951) 4.970 4.375 ( -6.617 3.015 0.889) 7.326 4.437 ( -6.427 -3.510 1.154) 7.414 4.634 ( 1.297 4.350 0.788) 4.607 4.712 ( 0.144 -3.364 -0.232) 3.375 4.746 ( -3.445 3.629 0.394) 5.019 4.792 ( -3.477 -1.072 -0.513) 3.674 4.994 ( 2.996 4.512 -0.473) 5.437 5.047 ( 0.880 1.469 -2.523) 3.050 5.062 ( 1.927 -0.925 -2.908) 3.609 5.091 ( 0.651 -3.848 -1.088) 4.051 5.291 ( 1.791 3.748 -1.173) 4.317 5.354 ( 0.018 -1.495 -1.155) 1.890 5.373 ( -1.353 -0.756 0.049) 1.551 5.383 ( -1.324 -0.923 0.099) 1.617 5.631 ( 3.777 5.402 0.249) 6.596 5.727 ( 2.529 -4.267 -0.689) 5.007 5.778 ( -2.167 2.399 -0.585) 3.285 5.808 ( -0.983 -0.777 -0.721) 1.446 6.025 ( 0.278 3.126 -1.275) 3.388 6.077 ( -0.881 0.537 -1.631) 1.930 6.094 ( -1.285 -1.129 -1.492) 2.270 6.118 ( -1.154 -1.216 -1.254) 2.094 6.205 ( 0.422 3.760 0.660) 3.841 6.238 ( -0.571 1.815 0.941) 2.123 6.299 ( -0.684 -3.276 1.478) 3.658 6.316 ( -0.887 -3.743 1.381) 4.087 6.432 ( 1.327 1.343 0.049) 1.888 6.452 ( 1.379 -0.653 -0.603) 1.640 6.499 ( -1.287 1.086 1.136) 2.031 6.534 ( -1.710 -2.215 0.871) 2.931 6.709 ( 1.476 1.566 0.461) 2.201 6.744 ( 1.550 -1.712 -0.005) 2.310 6.772 ( -0.795 0.887 0.361) 1.245 6.801 ( -0.088 -1.920 -0.419) 1.967 6.896 ( 2.069 1.678 0.148) 2.668 6.922 ( 2.012 -0.803 -0.298) 2.186 6.953 ( -0.826 0.982 -0.199) 1.299 6.969 ( -0.167 -0.590 -0.397) 0.731 ======================= Grid point 52 (24/60) ======================= q-point: (-0.50 0.40 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( -6.390 0.343 1.767) 6.639 0.813 ( 6.390 0.343 1.767) 6.639 0.841 ( -5.035 -1.732 3.941) 6.624 0.841 ( 5.035 -1.732 3.941) 6.624 1.031 ( -4.636 3.802 1.717) 6.237 1.031 ( 4.636 3.802 1.717) 6.237 1.134 ( -1.368 -5.492 -0.039) 5.660 1.134 ( 1.368 -5.492 -0.039) 5.660 1.251 ( -1.257 4.829 0.377) 5.004 1.251 ( 1.257 4.829 0.377) 5.004 1.363 ( -1.114 -6.047 0.177) 6.151 1.363 ( 1.114 -6.047 0.177) 6.151 1.512 ( -3.264 4.503 -1.350) 5.723 1.512 ( 3.264 4.503 -1.350) 5.723 1.563 ( -3.976 -0.559 -1.905) 4.444 1.563 ( 3.976 -0.559 -1.905) 4.444 1.852 ( -1.335 1.821 1.886) 2.942 1.852 ( 1.335 1.821 1.886) 2.942 1.897 ( -1.284 -2.759 2.400) 3.876 1.897 ( 1.284 -2.759 2.400) 3.876 2.159 ( -1.402 2.285 -0.592) 2.746 2.159 ( 1.402 2.285 -0.592) 2.746 2.208 ( -2.149 -2.600 0.528) 3.414 2.208 ( 2.149 -2.600 0.528) 3.414 2.351 ( -3.556 6.826 0.746) 7.732 2.351 ( 3.556 6.826 0.746) 7.732 2.454 ( -3.524 -3.446 0.265) 4.936 2.454 ( 3.524 -3.446 0.265) 4.936 2.602 ( -8.980 0.939 -0.446) 9.040 2.602 ( 8.980 0.939 -0.446) 9.040 2.641 ( -8.137 -2.789 -0.653) 8.627 2.641 ( 8.137 -2.789 -0.653) 8.627 3.114 ( -15.202 6.207 1.138) 16.460 3.114 ( 15.202 6.207 1.138) 16.460 3.198 ( -8.034 -1.182 0.344) 8.128 3.198 ( 8.034 -1.182 0.344) 8.128 3.321 ( -2.322 1.849 0.203) 2.975 3.321 ( 2.322 1.849 0.203) 2.975 3.398 ( -10.532 -5.756 0.253) 12.005 3.398 ( 10.532 -5.756 0.253) 12.005 3.631 ( -6.149 6.525 -0.422) 8.976 3.631 ( 6.149 6.525 -0.422) 8.976 3.824 ( -3.819 -11.261 -1.176) 11.949 3.824 ( 3.819 -11.261 -1.176) 11.949 4.236 ( -5.399 4.535 1.123) 7.140 4.236 ( 5.399 4.535 1.123) 7.140 4.312 ( -4.833 -3.716 1.901) 6.386 4.312 ( 4.833 -3.716 1.901) 6.386 4.678 ( -2.766 3.767 0.517) 4.702 4.678 ( 2.766 3.767 0.517) 4.702 4.735 ( -1.894 -1.946 -0.356) 2.739 4.735 ( 1.894 -1.946 -0.356) 2.739 5.043 ( -1.377 2.882 -1.417) 3.494 5.043 ( 1.377 2.882 -1.417) 3.494 5.091 ( -0.708 -1.796 -1.942) 2.738 5.091 ( 0.708 -1.796 -1.942) 2.738 5.326 ( -1.714 2.154 -1.265) 3.029 5.326 ( 1.714 2.154 -1.265) 3.029 5.365 ( -0.309 -1.912 -0.291) 1.959 5.365 ( 0.309 -1.912 -0.291) 1.959 5.715 ( -3.729 3.682 0.023) 5.240 5.715 ( 3.729 3.682 0.023) 5.240 5.778 ( -2.014 -2.621 -0.617) 3.362 5.778 ( 2.014 -2.621 -0.617) 3.362 6.046 ( -1.597 2.728 -1.174) 3.372 6.046 ( 1.597 2.728 -1.174) 3.372 6.094 ( -0.890 -2.188 -1.127) 2.617 6.094 ( 0.890 -2.188 -1.127) 2.617 6.219 ( -0.955 3.854 1.110) 4.123 6.219 ( 0.955 3.854 1.110) 4.123 6.299 ( -0.560 -4.286 0.671) 4.374 6.299 ( 0.560 -4.286 0.671) 4.374 6.462 ( -1.350 1.337 0.575) 1.985 6.462 ( 1.350 1.337 0.575) 1.985 6.493 ( -1.746 -1.844 0.447) 2.578 6.493 ( 1.746 -1.844 0.447) 2.578 6.744 ( -1.603 1.540 0.371) 2.254 6.744 ( 1.603 1.540 0.371) 2.254 6.783 ( -1.541 -2.394 -0.166) 2.852 6.783 ( 1.541 -2.394 -0.166) 2.852 6.930 ( -1.192 1.855 -0.163) 2.211 6.930 ( 1.192 1.855 -0.163) 2.211 6.957 ( -1.019 -0.911 -0.357) 1.413 6.957 ( 1.019 -0.911 -0.357) 1.413 ======================= Grid point 70 (25/60) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 0.000 0.000 13.225) 13.225 0.529 ( 0.000 0.000 11.295) 11.295 0.783 ( 0.000 0.000 6.354) 6.354 0.925 ( 0.000 0.000 7.928) 7.928 1.088 ( 0.000 0.000 -6.093) 6.093 1.095 ( 0.000 0.000 3.827) 3.827 1.129 ( 0.000 0.000 5.458) 5.458 1.143 ( 0.000 0.000 -3.809) 3.809 1.233 ( 0.000 0.000 -0.353) 0.353 1.283 ( 0.000 0.000 -1.372) 1.372 1.302 ( 0.000 0.000 -2.079) 2.079 1.308 ( 0.000 0.000 13.848) 13.848 1.414 ( 0.000 0.000 -1.394) 1.394 1.461 ( 0.000 0.000 -0.706) 0.706 1.482 ( 0.000 0.000 2.936) 2.936 1.554 ( 0.000 0.000 -1.555) 1.555 1.592 ( 0.000 0.000 -1.567) 1.567 1.593 ( 0.000 0.000 -1.452) 1.452 1.612 ( 0.000 0.000 4.974) 4.974 1.866 ( 0.000 0.000 -5.729) 5.729 1.877 ( 0.000 0.000 -3.839) 3.839 2.012 ( 0.000 0.000 3.156) 3.156 2.036 ( 0.000 0.000 -2.779) 2.779 2.183 ( 0.000 0.000 -0.149) 0.149 2.235 ( 0.000 0.000 0.827) 0.827 2.324 ( 0.000 0.000 0.237) 0.237 2.350 ( 0.000 0.000 2.170) 2.170 2.372 ( 0.000 0.000 -0.690) 0.690 2.534 ( 0.000 0.000 -4.701) 4.701 2.545 ( 0.000 0.000 -0.611) 0.611 2.607 ( 0.000 0.000 2.691) 2.691 2.706 ( 0.000 0.000 -1.598) 1.598 3.023 ( 0.000 0.000 5.133) 5.133 3.127 ( 0.000 0.000 -0.217) 0.217 3.202 ( 0.000 0.000 -1.856) 1.856 3.247 ( 0.000 0.000 0.287) 0.287 3.255 ( 0.000 0.000 -2.130) 2.130 3.307 ( 0.000 0.000 -0.258) 0.258 3.584 ( 0.000 0.000 7.118) 7.118 3.692 ( 0.000 0.000 1.473) 1.473 3.814 ( 0.000 0.000 -3.671) 3.671 3.871 ( 0.000 0.000 2.484) 2.484 4.015 ( 0.000 0.000 -2.319) 2.319 4.164 ( 0.000 0.000 -8.118) 8.118 4.222 ( 0.000 0.000 0.649) 0.649 4.233 ( 0.000 0.000 2.187) 2.187 4.474 ( 0.000 0.000 3.648) 3.648 4.555 ( 0.000 0.000 1.390) 1.390 4.728 ( 0.000 0.000 -0.209) 0.209 4.770 ( 0.000 0.000 2.173) 2.173 4.822 ( 0.000 0.000 1.105) 1.105 4.871 ( 0.000 0.000 -2.553) 2.553 4.897 ( 0.000 0.000 -3.412) 3.412 4.938 ( 0.000 0.000 -4.303) 4.303 4.947 ( 0.000 0.000 -1.019) 1.019 5.105 ( 0.000 0.000 -2.479) 2.479 5.195 ( 0.000 0.000 -3.720) 3.720 5.289 ( 0.000 0.000 -3.989) 3.989 5.374 ( 0.000 0.000 4.538) 4.538 5.512 ( 0.000 0.000 2.551) 2.551 5.513 ( 0.000 0.000 1.924) 1.924 5.664 ( 0.000 0.000 -1.748) 1.748 5.727 ( 0.000 0.000 0.260) 0.260 5.801 ( 0.000 0.000 -1.130) 1.130 5.935 ( 0.000 0.000 -1.292) 1.292 6.011 ( 0.000 0.000 -2.666) 2.666 6.108 ( 0.000 0.000 -2.198) 2.198 6.141 ( 0.000 0.000 1.717) 1.717 6.185 ( 0.000 0.000 -2.777) 2.777 6.226 ( 0.000 0.000 -1.108) 1.108 6.385 ( 0.000 0.000 2.183) 2.183 6.391 ( 0.000 0.000 0.322) 0.322 6.419 ( 0.000 0.000 1.202) 1.202 6.471 ( 0.000 0.000 -0.626) 0.626 6.485 ( 0.000 0.000 1.818) 1.818 6.577 ( 0.000 0.000 -0.938) 0.938 6.705 ( 0.000 0.000 1.242) 1.242 6.732 ( 0.000 0.000 0.323) 0.323 6.768 ( 0.000 0.000 -0.562) 0.562 6.813 ( 0.000 0.000 -0.867) 0.867 6.840 ( 0.000 0.000 1.852) 1.852 6.899 ( 0.000 0.000 0.975) 0.975 6.938 ( 0.000 0.000 -0.449) 0.449 6.973 ( 0.000 0.000 -0.732) 0.732 ======================= Grid point 71 (26/60) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 7.430 0.000 6.448) 9.838 0.606 ( 6.643 0.000 7.970) 10.375 0.832 ( 1.123 0.000 8.648) 8.721 0.986 ( 7.321 0.000 2.993) 7.910 1.080 ( -0.886 0.000 -6.153) 6.217 1.097 ( -0.712 0.000 2.597) 2.693 1.134 ( 1.243 0.000 3.502) 3.716 1.179 ( 2.497 0.000 -2.259) 3.368 1.253 ( 0.170 0.000 -0.897) 0.913 1.287 ( 0.576 0.000 -0.240) 0.624 1.317 ( -0.686 0.000 5.214) 5.259 1.361 ( 5.599 0.000 -0.103) 5.600 1.372 ( -5.094 0.000 -6.240) 8.055 1.504 ( 1.551 0.000 1.061) 1.879 1.538 ( 0.803 0.000 0.111) 0.810 1.550 ( 6.941 0.000 10.902) 12.924 1.587 ( -0.002 0.000 3.027) 3.027 1.649 ( 12.479 0.000 0.937) 12.514 1.772 ( 7.351 0.000 0.722) 7.387 1.876 ( 0.563 0.000 -4.218) 4.255 1.897 ( 2.771 0.000 -2.627) 3.818 2.002 ( -0.058 0.000 2.109) 2.109 2.047 ( 0.988 0.000 -2.511) 2.698 2.193 ( 1.043 0.000 0.118) 1.050 2.228 ( -0.424 0.000 0.567) 0.708 2.315 ( -0.579 0.000 0.216) 0.618 2.355 ( 0.344 0.000 2.162) 2.190 2.402 ( 2.204 0.000 1.374) 2.597 2.537 ( 0.283 0.000 -4.553) 4.562 2.560 ( 1.466 0.000 -2.837) 3.193 2.622 ( 2.455 0.000 1.813) 3.052 2.725 ( 1.686 0.000 -1.208) 2.075 3.002 ( -1.948 0.000 5.079) 5.440 3.113 ( -1.095 0.000 0.233) 1.120 3.205 ( -0.101 0.000 -1.135) 1.140 3.215 ( -3.956 0.000 -1.691) 4.302 3.249 ( 0.065 0.000 -0.370) 0.376 3.322 ( 1.208 0.000 -0.564) 1.333 3.617 ( 3.230 0.000 5.859) 6.691 3.644 ( -10.527 0.000 1.646) 10.655 3.716 ( 0.612 0.000 0.574) 0.839 3.922 ( -0.147 0.000 -0.702) 0.717 3.980 ( -1.803 0.000 -2.469) 3.057 4.126 ( -3.514 0.000 -7.201) 8.013 4.154 ( -4.164 0.000 0.785) 4.238 4.233 ( -2.499 0.000 -0.301) 2.517 4.471 ( -0.337 0.000 3.736) 3.751 4.560 ( 0.724 0.000 2.420) 2.526 4.700 ( -2.013 0.000 2.261) 3.028 4.725 ( -3.625 0.000 3.070) 4.750 4.791 ( -2.363 0.000 -0.488) 2.413 4.806 ( -4.529 0.000 -2.664) 5.255 4.938 ( 0.219 0.000 -3.788) 3.794 4.943 ( 2.752 0.000 -2.723) 3.872 4.952 ( -0.551 0.000 -1.292) 1.405 5.100 ( 0.938 0.000 -1.449) 1.727 5.164 ( -2.463 0.000 -3.716) 4.458 5.281 ( -0.855 0.000 -3.971) 4.062 5.436 ( 5.146 0.000 3.887) 6.449 5.487 ( -1.926 0.000 2.687) 3.306 5.501 ( -1.260 0.000 1.721) 2.132 5.689 ( 1.723 0.000 -0.800) 1.900 5.741 ( 1.222 0.000 -0.743) 1.431 5.801 ( 0.075 0.000 -0.903) 0.906 5.930 ( -0.244 0.000 -1.131) 1.157 6.000 ( -0.906 0.000 -2.463) 2.624 6.097 ( -0.842 0.000 -2.065) 2.230 6.135 ( -0.430 0.000 1.322) 1.391 6.176 ( -0.896 0.000 -2.720) 2.864 6.227 ( -0.651 0.000 -0.782) 1.017 6.364 ( 0.194 0.000 2.079) 2.088 6.409 ( -0.787 0.000 0.874) 1.176 6.420 ( 1.867 0.000 0.387) 1.907 6.452 ( -1.503 0.000 -0.592) 1.615 6.519 ( 1.312 0.000 1.382) 1.906 6.587 ( 1.433 0.000 -0.668) 1.581 6.713 ( -0.738 0.000 1.447) 1.624 6.714 ( 0.851 0.000 1.607) 1.818 6.796 ( 1.882 0.000 -1.391) 2.341 6.826 ( -1.055 0.000 1.903) 2.176 6.843 ( 2.331 0.000 -0.778) 2.458 6.901 ( -0.002 0.000 0.450) 0.450 6.946 ( 0.593 0.000 -0.676) 0.899 6.958 ( -1.343 0.000 -0.716) 1.522 ======================= Grid point 72 (27/60) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 7.518 0.000 1.187) 7.612 0.773 ( 8.521 0.000 2.591) 8.907 0.867 ( 3.283 0.000 10.283) 10.795 1.026 ( -4.009 0.000 3.463) 5.297 1.040 ( -3.210 0.000 -5.047) 5.981 1.097 ( -2.728 0.000 -0.457) 2.766 1.155 ( 1.073 0.000 1.361) 1.733 1.217 ( -1.985 0.000 0.704) 2.106 1.252 ( 2.822 0.000 -4.814) 5.580 1.255 ( 0.524 0.000 -0.776) 0.936 1.297 ( 0.129 0.000 1.357) 1.363 1.352 ( -0.099 0.000 -3.270) 3.271 1.444 ( 0.481 0.000 0.631) 0.793 1.490 ( -1.585 0.000 0.624) 1.704 1.562 ( 2.473 0.000 2.126) 3.261 1.626 ( 2.563 0.000 2.858) 3.839 1.714 ( 5.727 0.000 4.765) 7.450 1.850 ( -2.025 0.000 -0.285) 2.045 1.892 ( 4.132 0.000 0.959) 4.242 1.962 ( 12.648 0.000 -1.023) 12.689 1.998 ( -0.216 0.000 -0.408) 0.462 2.073 ( 1.249 0.000 -1.455) 1.918 2.074 ( 10.968 0.000 4.934) 12.026 2.231 ( 2.085 0.000 2.685) 3.399 2.245 ( 3.302 0.000 0.453) 3.333 2.323 ( 2.180 0.000 0.296) 2.200 2.356 ( -0.513 0.000 2.094) 2.156 2.465 ( 5.830 0.000 2.845) 6.488 2.538 ( -0.684 0.000 -3.897) 3.957 2.599 ( 2.137 0.000 -2.246) 3.100 2.675 ( 0.351 0.000 -0.936) 0.999 2.843 ( 10.237 0.000 -2.864) 10.630 2.953 ( -2.160 0.000 4.430) 4.929 3.071 ( -3.972 0.000 1.176) 4.142 3.090 ( -7.467 0.000 -0.178) 7.469 3.185 ( -1.868 0.000 -0.381) 1.907 3.241 ( -1.070 0.000 -0.000) 1.070 3.339 ( -0.975 0.000 -0.521) 1.105 3.416 ( -6.729 0.000 3.180) 7.442 3.674 ( -8.989 0.000 -2.596) 9.357 3.722 ( 6.557 0.000 2.424) 6.991 3.860 ( 0.300 0.000 2.192) 2.213 3.999 ( 1.044 0.000 -1.780) 2.063 4.023 ( -6.072 0.000 -4.899) 7.802 4.058 ( -3.782 0.000 -0.696) 3.846 4.156 ( -3.876 0.000 -2.049) 4.385 4.466 ( 0.311 0.000 3.561) 3.574 4.583 ( 1.297 0.000 3.862) 4.074 4.629 ( -5.978 0.000 2.680) 6.552 4.656 ( -2.136 0.000 4.921) 5.365 4.717 ( -2.193 0.000 -1.984) 2.957 4.745 ( -2.093 0.000 -0.798) 2.240 4.941 ( 0.307 0.000 -0.671) 0.738 4.948 ( 0.344 0.000 -4.397) 4.411 5.002 ( 2.770 0.000 -2.951) 4.048 5.110 ( -2.511 0.000 -3.571) 4.366 5.147 ( 2.890 0.000 -2.226) 3.648 5.253 ( -1.746 0.000 -3.637) 4.034 5.448 ( -1.398 0.000 2.257) 2.655 5.466 ( -1.839 0.000 1.529) 2.392 5.554 ( 5.487 0.000 2.748) 6.136 5.703 ( -0.849 0.000 0.775) 1.149 5.770 ( 1.523 0.000 -1.793) 2.352 5.808 ( 0.370 0.000 -1.030) 1.094 5.932 ( 0.509 0.000 -1.021) 1.140 5.977 ( -1.222 0.000 -1.911) 2.268 6.086 ( 0.141 0.000 -1.839) 1.845 6.131 ( 0.283 0.000 0.983) 1.023 6.147 ( -1.744 0.000 -2.417) 2.980 6.191 ( -2.220 0.000 0.314) 2.242 6.395 ( -0.387 0.000 0.206) 0.438 6.400 ( 2.662 0.000 1.436) 3.025 6.419 ( -1.432 0.000 -0.542) 1.531 6.467 ( 2.133 0.000 0.846) 2.294 6.516 ( -0.663 0.000 0.857) 1.084 6.597 ( -1.423 0.000 -0.139) 1.430 6.737 ( 1.290 0.000 2.242) 2.586 6.743 ( 3.569 0.000 0.679) 3.633 6.798 ( -1.460 0.000 2.462) 2.862 6.832 ( 1.256 0.000 -1.387) 1.871 6.894 ( -0.640 0.000 -0.134) 0.654 6.898 ( 2.516 0.000 -1.122) 2.755 6.921 ( -1.939 0.000 -0.464) 1.994 6.953 ( -0.038 0.000 -1.016) 1.017 ======================= Grid point 73 (28/60) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -7.146 0.000 2.843) 7.691 0.900 ( 7.146 0.000 2.843) 7.691 0.937 ( -6.605 0.000 -1.929) 6.881 0.937 ( 6.605 0.000 -1.929) 6.881 0.970 ( -5.539 0.000 2.690) 6.157 0.970 ( 5.539 0.000 2.690) 6.157 1.189 ( -1.432 0.000 2.205) 2.629 1.189 ( 1.432 0.000 2.205) 2.629 1.280 ( -1.543 0.000 0.734) 1.708 1.280 ( 1.543 0.000 0.734) 1.708 1.322 ( -2.727 0.000 -4.078) 4.906 1.322 ( 2.727 0.000 -4.078) 4.906 1.452 ( -1.388 0.000 0.742) 1.574 1.452 ( 1.388 0.000 0.742) 1.574 1.628 ( -2.279 0.000 2.161) 3.141 1.628 ( 2.279 0.000 2.161) 3.141 1.798 ( -2.958 0.000 0.228) 2.966 1.798 ( 2.958 0.000 0.228) 2.966 1.961 ( -2.669 0.000 0.185) 2.676 1.961 ( 2.669 0.000 0.185) 2.676 2.082 ( -0.982 0.000 -1.005) 1.406 2.082 ( 0.982 0.000 -1.005) 1.406 2.227 ( -3.144 0.000 4.473) 5.467 2.227 ( 3.144 0.000 4.473) 5.467 2.326 ( -2.454 0.000 1.650) 2.957 2.326 ( 2.454 0.000 1.650) 2.957 2.457 ( -7.870 0.000 -1.816) 8.077 2.457 ( 7.870 0.000 -1.816) 8.077 2.625 ( -2.297 0.000 -0.399) 2.331 2.625 ( 2.297 0.000 -0.399) 2.331 2.770 ( -14.480 0.000 1.492) 14.557 2.770 ( 14.480 0.000 1.492) 14.557 2.955 ( -3.584 0.000 2.328) 4.274 2.955 ( 3.584 0.000 2.328) 4.274 3.127 ( -5.474 0.000 -1.976) 5.819 3.127 ( 5.474 0.000 -1.976) 5.819 3.260 ( -4.373 0.000 1.241) 4.546 3.260 ( 4.373 0.000 1.241) 4.546 3.444 ( -7.494 0.000 -0.165) 7.495 3.444 ( 7.494 0.000 -0.165) 7.495 3.877 ( -7.627 0.000 -1.687) 7.811 3.877 ( 7.627 0.000 -1.687) 7.811 3.931 ( -4.759 0.000 1.376) 4.954 3.931 ( 4.759 0.000 1.376) 4.954 4.080 ( -3.260 0.000 -3.039) 4.456 4.080 ( 3.260 0.000 -3.039) 4.456 4.510 ( -4.224 0.000 2.738) 5.034 4.510 ( 4.224 0.000 2.738) 5.034 4.615 ( -1.728 0.000 4.848) 5.147 4.615 ( 1.728 0.000 4.848) 5.147 4.710 ( -0.999 0.000 -1.012) 1.422 4.710 ( 0.999 0.000 -1.012) 1.422 4.950 ( -0.279 0.000 -2.782) 2.796 4.950 ( 0.279 0.000 -2.782) 2.796 5.058 ( -2.537 0.000 -3.304) 4.166 5.058 ( 2.537 0.000 -3.304) 4.166 5.207 ( -2.619 0.000 -2.945) 3.941 5.207 ( 2.619 0.000 -2.945) 3.941 5.438 ( -0.538 0.000 1.689) 1.773 5.438 ( 0.538 0.000 1.689) 1.773 5.653 ( -3.737 0.000 1.666) 4.092 5.653 ( 3.737 0.000 1.666) 4.092 5.801 ( -1.095 0.000 -1.480) 1.841 5.801 ( 1.095 0.000 -1.480) 1.841 5.951 ( -1.173 0.000 -1.281) 1.737 5.951 ( 1.173 0.000 -1.281) 1.737 6.108 ( -1.755 0.000 -1.959) 2.631 6.108 ( 1.755 0.000 -1.959) 2.631 6.150 ( -1.506 0.000 0.750) 1.682 6.150 ( 1.506 0.000 0.750) 1.682 6.397 ( -0.614 0.000 -0.334) 0.698 6.397 ( 0.614 0.000 -0.334) 0.698 6.457 ( -2.372 0.000 1.613) 2.869 6.457 ( 2.372 0.000 1.613) 2.869 6.548 ( -2.816 0.000 0.024) 2.816 6.548 ( 2.816 0.000 0.024) 2.816 6.767 ( -1.456 0.000 2.578) 2.961 6.767 ( 1.456 0.000 2.578) 2.961 6.820 ( -2.821 0.000 -0.753) 2.919 6.820 ( 2.821 0.000 -0.753) 2.919 6.890 ( -0.797 0.000 -0.234) 0.831 6.890 ( 0.797 0.000 -0.234) 0.831 6.940 ( -1.336 0.000 -1.177) 1.780 6.940 ( 1.336 0.000 -1.177) 1.780 ======================= Grid point 77 (29/60) ======================= q-point: ( 0.00 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 0.000 5.092 8.914) 10.266 0.589 ( 0.000 3.581 9.069) 9.750 0.737 ( 0.000 -3.711 6.386) 7.386 0.947 ( 0.000 -9.742 1.430) 9.846 0.978 ( 0.000 1.664 3.253) 3.654 1.076 ( 0.000 -5.567 -4.139) 6.937 1.127 ( 0.000 2.936 3.632) 4.670 1.164 ( 0.000 -0.166 3.051) 3.055 1.170 ( 0.000 2.786 -1.555) 3.191 1.226 ( 0.000 -2.384 -1.427) 2.778 1.314 ( 0.000 2.933 0.495) 2.975 1.408 ( 0.000 4.969 4.190) 6.500 1.451 ( 0.000 -0.708 -0.504) 0.869 1.485 ( 0.000 1.388 0.555) 1.495 1.560 ( 0.000 -1.299 3.609) 3.836 1.566 ( 0.000 1.678 -2.338) 2.878 1.590 ( 0.000 -0.380 -1.695) 1.737 1.648 ( 0.000 12.014 8.316) 14.612 1.662 ( 0.000 5.204 -1.536) 5.426 1.863 ( 0.000 -0.855 -2.015) 2.189 1.894 ( 0.000 2.255 -4.792) 5.296 1.994 ( 0.000 -0.900 4.757) 4.842 2.048 ( 0.000 1.325 -3.190) 3.454 2.201 ( 0.000 1.550 -0.860) 1.772 2.206 ( 0.000 -2.829 1.850) 3.380 2.330 ( 0.000 -0.974 -0.379) 1.045 2.359 ( 0.000 2.228 1.600) 2.743 2.368 ( 0.000 -0.755 -0.626) 0.981 2.450 ( 0.000 -5.813 -2.341) 6.267 2.563 ( 0.000 -2.432 -1.172) 2.700 2.625 ( 0.000 1.536 2.383) 2.835 2.675 ( 0.000 -0.383 -3.061) 3.085 3.066 ( 0.000 -5.266 -1.142) 5.389 3.079 ( 0.000 0.091 4.583) 4.584 3.167 ( 0.000 -3.180 0.246) 3.190 3.242 ( 0.000 3.101 -0.200) 3.108 3.255 ( 0.000 -0.750 -0.101) 0.757 3.309 ( 0.000 0.368 -0.237) 0.437 3.434 ( 0.000 -6.421 3.740) 7.431 3.771 ( 0.000 -6.714 -6.798) 9.555 3.821 ( 0.000 3.755 1.434) 4.019 3.929 ( 0.000 7.498 3.460) 8.258 3.951 ( 0.000 -0.941 -1.489) 1.761 4.177 ( 0.000 -3.235 0.005) 3.235 4.231 ( 0.000 0.781 0.639) 1.009 4.240 ( 0.000 1.661 0.442) 1.718 4.502 ( 0.000 2.517 2.070) 3.259 4.567 ( 0.000 1.597 -1.374) 2.106 4.703 ( 0.000 -1.807 0.388) 1.848 4.794 ( 0.000 -0.731 -2.154) 2.275 4.828 ( 0.000 1.093 -0.221) 1.115 4.846 ( 0.000 0.935 1.940) 2.154 4.897 ( 0.000 -0.221 -2.799) 2.808 4.933 ( 0.000 -0.492 -4.271) 4.299 4.950 ( 0.000 -1.308 -0.406) 1.369 5.123 ( 0.000 2.949 -1.048) 3.130 5.134 ( 0.000 -4.779 -3.402) 5.866 5.324 ( 0.000 0.709 -1.409) 1.578 5.385 ( 0.000 1.648 1.859) 2.485 5.478 ( 0.000 -2.492 1.915) 3.143 5.511 ( 0.000 0.536 1.247) 1.358 5.677 ( 0.000 -0.338 -2.691) 2.712 5.750 ( 0.000 2.351 -0.396) 2.384 5.806 ( 0.000 0.389 -1.108) 1.174 5.955 ( 0.000 2.040 -1.247) 2.392 6.029 ( 0.000 1.684 -2.693) 3.177 6.106 ( 0.000 -0.230 -2.119) 2.132 6.142 ( 0.000 -3.071 -1.907) 3.615 6.165 ( 0.000 2.368 1.444) 2.774 6.249 ( 0.000 0.939 -1.558) 1.819 6.378 ( 0.000 -0.264 1.563) 1.585 6.390 ( 0.000 -0.317 0.535) 0.622 6.401 ( 0.000 -1.216 0.979) 1.561 6.457 ( 0.000 -1.731 -0.176) 1.739 6.505 ( 0.000 1.716 1.673) 2.397 6.583 ( 0.000 0.153 -0.325) 0.359 6.698 ( 0.000 -0.170 0.432) 0.464 6.743 ( 0.000 1.181 0.842) 1.451 6.755 ( 0.000 -1.268 -0.818) 1.509 6.811 ( 0.000 -0.249 -0.328) 0.412 6.836 ( 0.000 -0.363 1.867) 1.902 6.887 ( 0.000 -1.215 0.826) 1.469 6.944 ( 0.000 0.596 -0.434) 0.737 6.972 ( 0.000 -0.119 -0.729) 0.738 ======================= Grid point 78 (30/60) ======================= q-point: ( 0.17 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 4.378 0.772 6.039) 7.499 0.666 ( 6.068 4.129 6.875) 10.057 0.845 ( 7.167 0.172 6.644) 9.774 0.932 ( -0.209 -7.058 1.658) 7.253 1.030 ( 3.989 0.497 0.702) 4.080 1.096 ( 0.510 -4.182 -2.047) 4.684 1.131 ( -0.477 -0.709 -1.159) 1.439 1.158 ( 2.320 1.489 1.177) 2.997 1.218 ( 2.371 -1.343 0.628) 2.796 1.257 ( 2.281 -0.973 -1.204) 2.757 1.297 ( -1.220 1.596 0.202) 2.019 1.395 ( -0.189 3.203 1.296) 3.460 1.462 ( -3.421 2.383 -0.693) 4.227 1.531 ( -0.822 0.542 1.742) 2.001 1.537 ( -0.880 -1.877 -0.030) 2.073 1.556 ( 1.826 1.318 0.558) 2.320 1.637 ( 11.527 2.228 -0.064) 11.741 1.722 ( 6.103 10.071 9.412) 15.075 1.796 ( 7.208 2.516 0.438) 7.647 1.884 ( 2.300 -0.693 -0.572) 2.469 1.918 ( 3.155 3.893 -3.684) 6.220 1.985 ( -0.003 -1.157 3.893) 4.061 2.062 ( 1.261 1.689 -2.735) 3.453 2.194 ( 0.180 -1.509 1.062) 1.853 2.227 ( 1.304 1.019 0.129) 1.660 2.325 ( -0.255 -0.347 -0.747) 0.862 2.353 ( -0.160 1.266 2.034) 2.401 2.397 ( 2.272 -1.086 0.784) 2.638 2.466 ( 1.278 -4.295 -2.730) 5.247 2.595 ( 2.654 -1.021 -2.564) 3.829 2.618 ( 0.975 -0.227 1.688) 1.963 2.677 ( -0.167 -1.565 -2.201) 2.706 3.028 ( -2.520 -3.566 0.652) 4.415 3.087 ( -0.367 -0.068 3.086) 3.109 3.168 ( 0.020 -2.406 0.048) 2.407 3.239 ( -1.408 0.368 0.424) 1.516 3.247 ( 0.295 2.409 -0.769) 2.546 3.320 ( 0.968 -0.065 -0.286) 1.011 3.460 ( 2.629 -7.098 3.323) 8.266 3.684 ( -8.039 2.002 -1.367) 8.397 3.829 ( -0.209 -4.980 -2.646) 5.643 3.861 ( -4.349 2.837 -0.526) 5.219 3.967 ( 0.058 4.266 1.549) 4.539 4.129 ( -4.116 -2.557 2.016) 5.248 4.173 ( -3.852 -1.581 -2.232) 4.724 4.237 ( -1.953 2.415 -0.744) 3.194 4.472 ( -2.315 0.431 2.615) 3.519 4.572 ( -0.425 0.452 -0.752) 0.975 4.642 ( -2.955 -1.499 2.512) 4.158 4.770 ( -2.591 -2.176 -2.025) 3.943 4.801 ( -3.526 2.454 3.185) 5.348 4.826 ( -1.222 3.645 -0.855) 3.938 4.918 ( 0.214 -1.858 0.216) 1.883 4.933 ( 0.897 -0.485 -4.261) 4.382 4.951 ( 1.418 -0.177 -3.090) 3.404 5.116 ( -0.325 -1.342 -3.282) 3.560 5.150 ( 1.178 1.911 -1.593) 2.753 5.319 ( -1.143 2.337 -3.330) 4.226 5.424 ( 2.997 -1.494 2.633) 4.259 5.462 ( -1.395 -2.220 1.998) 3.297 5.508 ( 0.484 1.742 1.585) 2.404 5.700 ( 1.864 -0.367 -2.361) 3.031 5.750 ( 0.048 1.530 -0.185) 1.542 5.803 ( -0.158 0.229 -0.959) 0.999 5.950 ( -0.255 2.030 -1.045) 2.298 6.020 ( -0.754 1.906 -2.456) 3.199 6.096 ( -0.743 -0.220 -1.933) 2.082 6.141 ( -0.348 -2.405 -1.761) 3.001 6.161 ( -0.273 2.233 0.963) 2.447 6.246 ( -0.728 1.052 -0.862) 1.542 6.364 ( -0.081 -0.195 0.984) 1.006 6.396 ( 0.059 -0.846 1.425) 1.658 6.418 ( 0.949 -0.411 -0.109) 1.040 6.435 ( -1.114 -1.592 0.336) 1.971 6.522 ( 0.690 0.467 1.388) 1.619 6.588 ( 0.630 -0.222 -0.167) 0.688 6.698 ( 0.098 -0.442 1.055) 1.148 6.735 ( -0.042 1.131 1.098) 1.577 6.778 ( 1.707 -1.471 -1.182) 2.544 6.819 ( -0.376 -0.809 1.012) 1.349 6.845 ( 1.715 0.398 0.386) 1.803 6.895 ( 0.632 -0.551 0.317) 0.896 6.949 ( 0.210 0.314 -0.607) 0.715 6.961 ( -0.796 0.227 -0.702) 1.085 ======================= Grid point 79 (31/60) ======================= q-point: ( 0.33 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 6.343 -1.041 3.304) 7.227 0.816 ( 7.044 0.254 3.108) 7.704 0.920 ( 1.814 4.771 7.941) 9.439 0.957 ( 1.290 -3.752 -0.629) 4.017 1.036 ( -4.708 0.814 1.716) 5.077 1.102 ( 1.051 -0.092 -0.777) 1.310 1.156 ( 0.251 -3.107 -0.995) 3.272 1.188 ( 0.330 -0.999 0.923) 1.399 1.232 ( -1.154 -1.438 -1.726) 2.526 1.265 ( 0.304 -0.440 -1.254) 1.364 1.316 ( 1.686 2.869 0.004) 3.328 1.413 ( -1.413 5.042 -2.501) 5.803 1.430 ( 2.221 -0.351 -0.210) 2.258 1.493 ( 0.767 -4.692 2.883) 5.561 1.501 ( -2.139 0.337 0.058) 2.167 1.602 ( 0.741 -1.393 1.480) 2.163 1.805 ( 2.300 4.993 3.027) 6.275 1.861 ( 1.036 0.673 -0.067) 1.237 1.910 ( 3.649 1.317 0.594) 3.925 1.964 ( 8.845 0.822 -0.285) 8.888 1.993 ( 2.786 0.239 2.254) 3.591 2.092 ( 1.727 2.229 -1.109) 3.030 2.115 ( 9.078 3.705 3.534) 10.422 2.230 ( 4.056 -0.974 1.559) 4.453 2.258 ( 1.257 1.547 1.658) 2.593 2.332 ( 1.087 0.046 0.019) 1.088 2.365 ( 1.646 2.473 2.035) 3.601 2.460 ( 5.507 -1.012 2.388) 6.087 2.495 ( 1.104 -2.843 -3.533) 4.667 2.614 ( 1.102 -0.068 -1.078) 1.542 2.659 ( -1.265 -1.442 -1.910) 2.707 2.752 ( 7.544 -4.848 -1.368) 9.071 2.953 ( -4.368 -3.601 1.760) 5.928 3.085 ( 1.850 5.432 1.836) 6.025 3.166 ( -0.361 0.580 -0.382) 0.783 3.206 ( -1.992 3.159 1.343) 3.969 3.244 ( -0.818 1.052 -1.286) 1.852 3.340 ( 0.620 -0.478 -0.557) 0.960 3.460 ( -10.413 4.638 2.790) 11.735 3.550 ( 5.101 -7.817 1.732) 9.494 3.709 ( -11.019 1.236 -1.727) 11.222 3.798 ( -2.982 -10.687 -3.250) 11.561 3.966 ( -0.249 1.405 0.949) 1.713 4.020 ( -4.797 -2.582 -0.416) 5.464 4.108 ( -0.995 -1.926 -0.364) 2.198 4.190 ( -2.346 6.971 -1.780) 7.567 4.424 ( -1.373 -3.540 3.462) 5.138 4.527 ( -3.913 -3.846 0.808) 5.546 4.621 ( 0.570 0.436 3.383) 3.458 4.708 ( -3.436 3.126 2.360) 5.210 4.734 ( -1.435 0.538 0.036) 1.533 4.774 ( -2.695 2.135 0.031) 3.438 4.938 ( 1.533 0.532 -0.478) 1.692 4.955 ( 0.900 0.838 -4.471) 4.637 5.001 ( 2.632 -0.140 -3.529) 4.405 5.094 ( -1.621 -1.295 -3.614) 4.167 5.189 ( 2.265 3.483 -1.935) 4.583 5.283 ( -2.017 2.496 -3.345) 4.635 5.430 ( -1.344 -1.875 1.777) 2.912 5.437 ( -1.145 -2.690 1.186) 3.155 5.576 ( 4.910 2.276 2.103) 5.806 5.722 ( -0.912 1.655 -0.032) 1.890 5.760 ( 1.446 -1.224 -1.621) 2.493 5.802 ( -0.070 -0.433 -0.957) 1.053 5.952 ( 0.587 2.030 -0.885) 2.291 6.000 ( -1.129 2.196 -1.830) 3.074 6.086 ( -0.035 -0.170 -1.605) 1.614 6.124 ( -1.169 -1.674 -1.687) 2.649 6.160 ( 0.304 2.474 0.854) 2.635 6.215 ( -1.949 1.943 0.229) 2.761 6.367 ( -0.070 -2.026 0.328) 2.054 6.388 ( -0.858 -2.336 -0.070) 2.490 6.424 ( 1.302 0.882 1.046) 1.889 6.461 ( 2.126 -0.606 0.698) 2.318 6.516 ( -0.859 -0.018 1.050) 1.357 6.584 ( -1.614 -1.331 0.227) 2.104 6.718 ( 1.881 -0.719 1.515) 2.519 6.753 ( 1.369 0.217 0.723) 1.564 6.797 ( -0.281 -0.953 1.073) 1.462 6.817 ( 0.752 -0.977 -0.693) 1.414 6.882 ( 1.136 -0.041 -0.015) 1.137 6.908 ( 0.286 0.759 -0.638) 1.032 6.934 ( -0.560 0.761 -0.397) 1.025 6.959 ( -0.017 0.308 -0.947) 0.996 ======================= Grid point 80 (32/60) ======================= q-point: (-0.50 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( -6.049 -2.127 0.017) 6.412 0.844 ( 6.049 -2.127 0.017) 6.412 0.952 ( -2.639 0.424 6.057) 6.621 0.952 ( 2.639 0.424 6.057) 6.621 1.030 ( -5.575 2.956 -0.587) 6.337 1.030 ( 5.575 2.956 -0.587) 6.337 1.174 ( -1.396 -0.585 1.946) 2.466 1.174 ( 1.396 -0.585 1.946) 2.466 1.245 ( -1.599 -2.748 -0.900) 3.304 1.245 ( 1.599 -2.748 -0.900) 3.304 1.367 ( -2.834 3.699 -2.362) 5.224 1.367 ( 2.834 3.699 -2.362) 5.224 1.455 ( -1.810 -0.247 0.216) 1.839 1.455 ( 1.810 -0.247 0.216) 1.839 1.571 ( -3.506 -3.628 1.158) 5.177 1.571 ( 3.506 -3.628 1.158) 5.177 1.843 ( -1.465 2.914 1.147) 3.458 1.843 ( 1.465 2.914 1.147) 3.458 1.966 ( -1.899 0.011 0.866) 2.087 1.966 ( 1.899 0.011 0.866) 2.087 2.100 ( -1.267 1.907 -0.850) 2.442 2.100 ( 1.267 1.907 -0.850) 2.442 2.240 ( -3.181 1.164 2.243) 4.063 2.240 ( 3.181 1.164 2.243) 4.063 2.318 ( -2.700 -0.317 2.653) 3.798 2.318 ( 2.700 -0.317 2.653) 3.798 2.463 ( -5.333 0.547 -1.556) 5.582 2.463 ( 5.333 0.547 -1.556) 5.582 2.612 ( -3.443 -1.386 -0.358) 3.729 2.612 ( 3.443 -1.386 -0.358) 3.729 2.703 ( -9.053 -4.633 0.667) 10.192 2.703 ( 9.053 -4.633 0.667) 10.192 3.032 ( -10.472 5.603 2.150) 12.070 3.032 ( 10.472 5.603 2.150) 12.070 3.162 ( -1.686 3.146 -1.256) 3.784 3.162 ( 1.686 3.146 -1.256) 3.784 3.284 ( -4.659 2.324 0.676) 5.250 3.284 ( 4.659 2.324 0.676) 5.250 3.444 ( -8.767 0.220 0.150) 8.771 3.444 ( 8.767 0.220 0.150) 8.771 3.694 ( -6.405 -10.368 -0.146) 12.188 3.694 ( 6.405 -10.368 -0.146) 12.188 3.964 ( -0.914 -5.358 -1.627) 5.674 3.964 ( 0.914 -5.358 -1.627) 5.674 4.135 ( -2.695 6.702 -0.529) 7.243 4.135 ( 2.695 6.702 -0.529) 7.243 4.441 ( -3.059 -4.961 2.707) 6.427 4.441 ( 3.059 -4.961 2.707) 6.427 4.650 ( -2.048 2.356 3.183) 4.458 4.650 ( 2.048 2.356 3.183) 4.458 4.733 ( -1.103 1.325 -0.206) 1.736 4.733 ( 1.103 1.325 -0.206) 1.736 4.961 ( -0.442 1.380 -2.758) 3.116 4.961 ( 0.442 1.380 -2.758) 3.116 5.053 ( -2.244 -0.466 -3.586) 4.256 5.053 ( 2.244 -0.466 -3.586) 4.256 5.238 ( -2.310 2.753 -2.636) 4.457 5.238 ( 2.310 2.753 -2.636) 4.457 5.417 ( -0.288 -2.101 1.288) 2.481 5.417 ( 0.288 -2.101 1.288) 2.481 5.670 ( -3.678 1.777 1.150) 4.244 5.670 ( 3.678 1.777 1.150) 4.244 5.791 ( -1.113 -1.002 -1.443) 2.080 5.791 ( 1.113 -1.002 -1.443) 2.080 5.973 ( -1.284 2.191 -1.142) 2.785 5.973 ( 1.284 2.191 -1.142) 2.785 6.098 ( -1.106 -0.860 -1.568) 2.103 6.098 ( 1.106 -0.860 -1.568) 2.103 6.177 ( -1.396 2.517 0.759) 2.977 6.177 ( 1.396 2.517 0.759) 2.977 6.371 ( -0.566 -2.519 -0.129) 2.585 6.371 ( 0.566 -2.519 -0.129) 2.585 6.464 ( -1.835 0.589 1.444) 2.409 6.464 ( 1.835 0.589 1.444) 2.409 6.534 ( -2.588 -1.272 0.281) 2.897 6.534 ( 2.588 -1.272 0.281) 2.897 6.754 ( -1.260 -0.697 1.657) 2.196 6.754 ( 1.260 -0.697 1.657) 2.196 6.814 ( -1.272 -1.258 -0.527) 1.865 6.814 ( 1.272 -1.258 -0.527) 1.865 6.896 ( -0.601 1.144 -0.070) 1.294 6.896 ( 0.601 1.144 -0.070) 1.294 6.949 ( -0.948 0.486 -0.962) 1.435 6.949 ( 0.948 0.486 -0.962) 1.435 ======================= Grid point 84 (33/60) ======================= q-point: ( 0.00 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 0.000 -1.605 7.820) 7.983 0.592 ( 0.000 -0.103 3.223) 3.225 0.745 ( 0.000 3.377 0.617) 3.433 0.797 ( 0.000 -3.788 2.023) 4.294 0.963 ( 0.000 -1.240 3.356) 3.578 0.982 ( 0.000 -3.645 1.282) 3.864 1.143 ( 0.000 0.674 1.377) 1.533 1.168 ( 0.000 -1.686 -0.448) 1.745 1.234 ( 0.000 1.675 -1.609) 2.323 1.234 ( 0.000 1.275 -1.681) 2.110 1.416 ( 0.000 5.252 0.575) 5.283 1.436 ( 0.000 -0.107 0.444) 0.456 1.503 ( 0.000 0.513 1.618) 1.698 1.510 ( 0.000 -1.814 4.058) 4.445 1.521 ( 0.000 7.302 1.597) 7.475 1.581 ( 0.000 0.109 -2.151) 2.154 1.581 ( 0.000 -0.178 -1.815) 1.824 1.672 ( 0.000 -4.856 -2.105) 5.293 1.871 ( 0.000 1.348 0.624) 1.485 1.885 ( 0.000 2.250 2.422) 3.306 1.957 ( 0.000 11.626 1.024) 11.671 2.035 ( 0.000 5.629 6.833) 8.853 2.089 ( 0.000 1.149 -2.212) 2.493 2.133 ( 0.000 -3.961 3.904) 5.561 2.214 ( 0.000 -0.736 0.197) 0.762 2.293 ( 0.000 -9.634 4.072) 10.460 2.313 ( 0.000 0.294 -3.733) 3.744 2.342 ( 0.000 -2.496 -5.338) 5.893 2.421 ( 0.000 3.813 0.812) 3.899 2.494 ( 0.000 -3.761 -0.555) 3.801 2.652 ( 0.000 1.177 1.639) 2.017 2.674 ( 0.000 -0.905 -0.922) 1.292 2.965 ( 0.000 -4.478 4.334) 6.232 2.969 ( 0.000 -3.816 -0.030) 3.816 3.183 ( 0.000 1.858 -2.392) 3.029 3.224 ( 0.000 -2.223 -0.491) 2.276 3.324 ( 0.000 1.213 0.748) 1.425 3.350 ( 0.000 -0.124 1.595) 1.600 3.398 ( 0.000 8.153 -0.692) 8.182 3.594 ( 0.000 -10.466 -5.301) 11.732 3.869 ( 0.000 2.812 1.213) 3.062 3.932 ( 0.000 -2.923 -0.006) 2.923 4.076 ( 0.000 6.213 2.306) 6.627 4.137 ( 0.000 -0.632 0.172) 0.655 4.236 ( 0.000 -1.063 3.451) 3.611 4.237 ( 0.000 -0.459 1.036) 1.133 4.547 ( 0.000 1.937 -1.628) 2.530 4.580 ( 0.000 -1.051 -3.782) 3.925 4.699 ( 0.000 1.950 1.721) 2.601 4.752 ( 0.000 -2.533 -0.628) 2.610 4.859 ( 0.000 1.054 1.327) 1.695 4.883 ( 0.000 -1.187 -1.035) 1.575 4.895 ( 0.000 2.891 -1.880) 3.448 4.921 ( 0.000 -0.782 -4.381) 4.450 4.936 ( 0.000 1.939 -0.700) 2.061 5.030 ( 0.000 -5.952 -1.744) 6.202 5.207 ( 0.000 5.041 0.062) 5.041 5.293 ( 0.000 -3.518 0.889) 3.629 5.411 ( 0.000 0.966 -0.496) 1.086 5.436 ( 0.000 -1.782 0.367) 1.819 5.562 ( 0.000 4.280 -0.643) 4.328 5.640 ( 0.000 -3.333 -1.911) 3.842 5.791 ( 0.000 1.620 -1.241) 2.040 5.809 ( 0.000 -0.266 -1.136) 1.167 6.009 ( 0.000 3.448 -1.220) 3.657 6.064 ( 0.000 1.169 -2.260) 2.544 6.081 ( 0.000 -2.847 -1.903) 3.425 6.095 ( 0.000 -1.020 -2.330) 2.544 6.218 ( 0.000 2.631 0.581) 2.694 6.250 ( 0.000 -0.749 -0.353) 0.828 6.375 ( 0.000 -0.302 2.722) 2.739 6.379 ( 0.000 0.075 0.885) 0.888 6.394 ( 0.000 0.054 -1.117) 1.118 6.412 ( 0.000 -2.287 0.494) 2.340 6.540 ( 0.000 1.842 1.326) 2.270 6.571 ( 0.000 -1.290 0.616) 1.430 6.707 ( 0.000 0.909 -0.116) 0.916 6.728 ( 0.000 -1.328 -0.703) 1.503 6.775 ( 0.000 1.894 0.177) 1.902 6.802 ( 0.000 -0.833 0.137) 0.844 6.833 ( 0.000 0.382 1.698) 1.741 6.856 ( 0.000 -1.755 0.956) 1.998 6.957 ( 0.000 0.668 -0.521) 0.847 6.967 ( 0.000 -0.385 -0.655) 0.760 ======================= Grid point 85 (34/60) ======================= q-point: ( 0.17 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 3.192 1.141 5.593) 6.540 0.667 ( 3.818 -4.920 4.769) 7.844 0.834 ( 6.401 3.145 1.405) 7.269 0.893 ( 8.244 -0.701 1.873) 8.483 1.009 ( 2.634 -1.650 3.091) 4.384 1.028 ( 4.546 -1.730 0.747) 4.921 1.132 ( -1.195 0.810 -0.636) 1.577 1.161 ( -1.258 -1.895 -0.790) 2.408 1.224 ( -0.060 1.449 -1.727) 2.255 1.246 ( 1.172 -1.082 -0.611) 1.708 1.369 ( -2.952 4.792 0.751) 5.678 1.445 ( -1.323 -2.000 1.439) 2.797 1.474 ( -1.772 1.269 2.926) 3.649 1.526 ( -0.079 1.062 0.023) 1.065 1.529 ( -0.389 1.979 0.302) 2.039 1.581 ( 0.437 -0.224 -1.566) 1.641 1.674 ( 9.507 2.665 -1.190) 9.945 1.753 ( 7.106 -4.304 -0.503) 8.323 1.876 ( 0.724 2.027 0.500) 2.210 1.905 ( 1.508 -0.380 0.805) 1.751 2.020 ( -0.258 4.949 3.740) 6.209 2.052 ( 7.015 10.109 6.007) 13.692 2.119 ( 1.912 3.802 -1.119) 4.400 2.135 ( 1.465 -3.065 3.087) 4.590 2.230 ( 1.225 -1.075 1.016) 1.921 2.323 ( 1.613 -1.119 -1.566) 2.512 2.332 ( 2.720 -4.834 1.786) 5.827 2.365 ( 1.950 -2.308 -4.359) 5.303 2.431 ( 1.287 3.259 0.267) 3.514 2.518 ( 2.670 -4.991 -0.960) 5.741 2.635 ( -0.884 1.430 1.116) 2.018 2.666 ( -0.595 -1.191 -1.616) 2.094 2.951 ( -1.258 -2.539 1.420) 3.169 2.975 ( 0.711 -5.570 4.434) 7.155 3.193 ( 0.981 1.872 -2.480) 3.259 3.226 ( 0.206 -1.388 -0.344) 1.444 3.327 ( 0.116 1.103 0.667) 1.294 3.341 ( -1.085 1.792 0.888) 2.275 3.415 ( 1.838 5.267 -0.486) 5.599 3.586 ( -0.777 -9.524 -5.229) 10.893 3.824 ( -4.493 3.782 1.370) 6.031 3.896 ( -3.370 -2.107 -0.333) 3.988 4.025 ( -6.866 2.852 1.195) 7.530 4.101 ( -4.517 -3.001 -0.621) 5.458 4.158 ( -3.245 3.582 3.120) 5.753 4.235 ( -0.197 -2.805 2.616) 3.841 4.495 ( -4.363 1.957 -1.373) 4.975 4.543 ( -3.530 -2.773 -2.486) 5.131 4.666 ( -1.558 3.149 2.215) 4.154 4.729 ( -1.402 -2.771 0.140) 3.109 4.834 ( -2.747 1.762 1.417) 3.558 4.863 ( -2.899 -0.685 0.335) 2.998 4.927 ( 1.178 0.812 -2.985) 3.310 4.931 ( 2.884 1.220 -3.469) 4.673 4.952 ( 1.938 2.100 -2.347) 3.698 5.043 ( 1.059 -5.098 -1.948) 5.559 5.232 ( 1.792 5.126 -0.654) 5.469 5.318 ( 1.313 -3.051 -0.645) 3.384 5.401 ( -0.912 0.070 -0.087) 0.919 5.421 ( -1.311 -1.788 0.429) 2.258 5.575 ( 1.657 4.634 -0.082) 4.922 5.659 ( 1.768 -3.619 -1.656) 4.355 5.786 ( -0.514 1.595 -0.998) 1.951 5.804 ( -0.412 -0.343 -1.076) 1.202 6.004 ( -0.308 3.415 -1.005) 3.574 6.059 ( -0.440 0.840 -1.856) 2.084 6.074 ( -0.439 -1.583 -2.030) 2.611 6.098 ( 0.017 -1.559 -1.975) 2.517 6.215 ( -0.088 2.901 0.634) 2.971 6.251 ( 0.025 -0.665 -0.045) 0.667 6.357 ( -1.158 -0.144 1.268) 1.724 6.374 ( -1.449 -1.713 1.359) 2.623 6.408 ( 0.819 -0.137 0.193) 0.853 6.413 ( 1.168 -0.515 -0.022) 1.277 6.541 ( -0.206 1.499 1.272) 1.977 6.571 ( -0.140 -1.465 0.744) 1.649 6.703 ( 0.046 0.949 0.334) 1.007 6.730 ( 0.120 -1.652 -0.082) 1.659 6.775 ( 0.354 1.203 -0.154) 1.264 6.799 ( -0.195 -1.199 0.308) 1.253 6.859 ( 1.959 0.981 0.911) 2.373 6.880 ( 1.728 -1.063 0.418) 2.071 6.957 ( -0.124 0.415 -0.572) 0.718 6.962 ( -0.338 -0.129 -0.628) 0.725 ======================= Grid point 86 (35/60) ======================= q-point: ( 0.33 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 6.658 1.677 4.364) 8.135 0.762 ( 5.520 -4.020 3.600) 7.720 0.957 ( 4.547 2.768 3.286) 6.256 1.010 ( 0.025 1.649 2.792) 3.243 1.017 ( -3.035 -0.334 3.248) 4.458 1.085 ( 0.803 -3.746 -0.311) 3.843 1.122 ( -0.136 1.024 -0.910) 1.377 1.156 ( 2.203 -2.141 -0.393) 3.097 1.220 ( 0.015 3.058 -0.712) 3.140 1.307 ( 3.579 -3.610 -1.580) 5.323 1.309 ( -2.165 3.404 0.865) 4.126 1.390 ( -2.555 -4.783 1.438) 5.611 1.464 ( 0.816 2.618 0.656) 2.820 1.499 ( -1.258 -0.615 0.788) 1.607 1.515 ( -1.142 4.599 -2.317) 5.275 1.579 ( -1.102 -1.799 -1.514) 2.596 1.852 ( 4.018 1.478 1.686) 4.601 1.879 ( 3.135 0.094 1.611) 3.526 1.910 ( 2.162 0.155 0.818) 2.317 1.945 ( 1.417 -2.161 1.245) 2.868 2.065 ( 5.844 4.965 1.626) 7.839 2.142 ( 2.769 -1.111 1.320) 3.263 2.153 ( 1.721 2.270 0.395) 2.876 2.227 ( 1.605 -2.907 0.947) 3.453 2.282 ( 5.229 6.165 2.825) 8.564 2.372 ( 2.806 2.725 -0.343) 3.927 2.401 ( 2.860 -2.579 0.148) 3.854 2.431 ( 6.073 -0.943 0.567) 6.172 2.465 ( 0.904 2.235 -0.775) 2.532 2.558 ( 0.159 -5.136 0.490) 5.162 2.655 ( 0.583 1.198 -2.949) 3.236 2.691 ( 3.239 -2.281 -3.067) 5.010 2.934 ( 2.326 2.345 4.055) 5.230 3.036 ( 6.604 -7.028 5.128) 10.922 3.223 ( 1.177 2.532 -1.602) 3.219 3.235 ( 1.348 0.699 -0.595) 1.631 3.300 ( -2.801 2.689 -0.361) 3.900 3.324 ( -0.384 -0.833 -0.205) 0.940 3.462 ( 0.791 1.580 -0.389) 1.810 3.548 ( -3.555 -3.304 -2.671) 5.539 3.680 ( -8.032 3.826 1.421) 9.010 3.774 ( -9.859 5.743 -1.438) 11.500 3.840 ( -6.595 -9.348 1.710) 11.568 3.918 ( -8.561 -7.866 -1.367) 11.706 4.179 ( 3.011 5.575 2.615) 6.855 4.255 ( 1.843 -1.157 1.649) 2.730 4.390 ( -5.018 1.228 0.554) 5.196 4.448 ( -5.165 -3.989 -0.299) 6.533 4.660 ( 0.858 2.939 1.937) 3.623 4.714 ( 0.055 -2.262 0.466) 2.311 4.761 ( -3.588 2.141 1.294) 4.374 4.789 ( -3.390 -0.548 0.533) 3.475 4.968 ( 2.187 1.760 -3.314) 4.344 4.992 ( 2.188 2.028 -2.886) 4.150 4.993 ( 1.923 0.393 -3.470) 3.987 5.056 ( -0.064 -2.852 -2.605) 3.863 5.266 ( 1.463 4.385 -1.290) 4.800 5.321 ( -0.729 0.489 -2.184) 2.353 5.376 ( -1.298 -2.511 0.372) 2.851 5.388 ( -1.642 -2.255 0.340) 2.810 5.637 ( 3.853 3.860 0.414) 5.469 5.709 ( 2.727 -3.203 -1.222) 4.381 5.766 ( -1.550 1.770 -0.601) 2.428 5.791 ( -0.865 -0.846 -1.009) 1.575 6.004 ( 0.498 3.201 -0.719) 3.318 6.047 ( -0.719 2.022 -1.495) 2.615 6.065 ( -0.198 -1.897 -1.261) 2.287 6.090 ( -0.737 -1.670 -1.460) 2.337 6.219 ( 0.543 3.351 0.733) 3.473 6.250 ( -0.151 1.086 0.287) 1.134 6.323 ( -1.750 -1.921 0.868) 2.740 6.336 ( -1.685 -2.565 0.623) 3.132 6.438 ( 1.846 0.587 0.671) 2.050 6.449 ( 2.195 -0.582 0.362) 2.299 6.522 ( -1.493 0.972 1.247) 2.174 6.552 ( -1.818 -1.866 0.911) 2.760 6.720 ( 1.522 0.884 0.716) 1.900 6.746 ( 1.335 -1.360 0.156) 1.912 6.778 ( -0.398 0.067 0.155) 0.432 6.795 ( -0.259 -1.306 -0.174) 1.343 6.899 ( 1.658 1.290 0.228) 2.113 6.916 ( 1.577 -0.233 -0.296) 1.622 6.947 ( -0.622 0.702 -0.421) 1.028 6.958 ( -0.208 -0.376 -0.700) 0.822 ======================= Grid point 87 (36/60) ======================= q-point: (-0.50 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( -3.644 2.614 2.006) 4.913 0.850 ( 3.644 2.614 2.006) 4.913 0.922 ( -2.377 -3.873 4.100) 6.120 0.922 ( 2.377 -3.873 4.100) 6.120 1.070 ( -3.645 2.979 2.040) 5.131 1.070 ( 3.645 2.979 2.040) 5.131 1.143 ( -2.540 -3.888 1.070) 4.766 1.143 ( 2.540 -3.888 1.070) 4.766 1.257 ( -2.366 4.750 0.003) 5.306 1.257 ( 2.366 4.750 0.003) 5.306 1.361 ( -0.995 -4.960 -0.722) 5.110 1.361 ( 0.995 -4.960 -0.722) 5.110 1.482 ( -1.436 3.510 -1.166) 3.967 1.482 ( 1.436 3.510 -1.166) 3.967 1.531 ( -3.121 -1.491 -1.216) 3.666 1.531 ( 3.121 -1.491 -1.216) 3.666 1.893 ( -0.896 2.694 2.248) 3.621 1.893 ( 0.896 2.694 2.248) 3.621 1.945 ( -1.079 -2.279 2.297) 3.411 1.945 ( 1.079 -2.279 2.297) 3.411 2.149 ( -1.374 3.198 -0.413) 3.505 2.149 ( 1.374 3.198 -0.413) 3.505 2.217 ( -2.135 -3.405 0.351) 4.035 2.217 ( 2.135 -3.405 0.351) 4.035 2.373 ( -2.935 5.350 1.616) 6.313 2.373 ( 2.935 5.350 1.616) 6.313 2.456 ( -1.462 -2.262 -0.176) 2.699 2.456 ( 1.462 -2.262 -0.176) 2.699 2.590 ( -5.558 0.126 -0.744) 5.609 2.590 ( 5.558 0.126 -0.744) 5.609 2.627 ( -6.380 -3.240 -0.685) 7.188 2.627 ( 6.380 -3.240 -0.685) 7.188 3.141 ( -11.403 5.609 1.542) 12.801 3.141 ( 11.403 5.609 1.542) 12.801 3.203 ( -3.837 0.059 0.109) 3.839 3.203 ( 3.837 0.059 0.109) 3.839 3.326 ( -3.445 2.078 0.234) 4.030 3.326 ( 3.445 2.078 0.234) 4.030 3.407 ( -8.551 -5.797 0.680) 10.353 3.407 ( 8.551 -5.797 0.680) 10.353 3.623 ( -4.100 5.741 -0.332) 7.063 3.623 ( 4.100 5.741 -0.332) 7.063 3.800 ( -2.459 -10.398 -1.121) 10.743 3.800 ( 2.459 -10.398 -1.121) 10.743 4.256 ( -3.479 5.543 0.822) 6.596 4.256 ( 3.479 5.543 0.822) 6.596 4.350 ( -3.110 -4.621 1.882) 5.879 4.350 ( 3.110 -4.621 1.882) 5.879 4.696 ( -2.492 2.383 1.451) 3.741 4.696 ( 2.492 2.383 1.451) 3.741 4.733 ( -1.795 -1.246 0.472) 2.236 4.733 ( 1.795 -1.246 0.472) 2.236 5.002 ( -0.721 2.395 -3.032) 3.930 5.002 ( 0.721 2.395 -3.032) 3.930 5.038 ( -1.605 -1.276 -3.610) 4.151 5.038 ( 1.605 -1.276 -3.610) 4.151 5.298 ( -1.475 3.374 -1.519) 3.983 5.298 ( 1.475 3.374 -1.519) 3.983 5.363 ( -0.420 -3.369 0.095) 3.396 5.363 ( 0.420 -3.369 0.095) 3.396 5.715 ( -3.173 2.662 -0.027) 4.142 5.715 ( 3.173 2.662 -0.027) 4.142 5.762 ( -2.015 -2.056 -1.046) 3.063 5.762 ( 2.015 -2.056 -1.046) 3.063 6.025 ( -1.273 2.882 -0.914) 3.280 6.025 ( 1.273 2.882 -0.914) 3.280 6.072 ( -0.784 -1.958 -1.028) 2.346 6.072 ( 0.784 -1.958 -1.028) 2.346 6.238 ( -1.025 3.645 0.713) 3.853 6.238 ( 1.025 3.645 0.713) 3.853 6.309 ( -0.596 -3.690 0.322) 3.752 6.309 ( 0.596 -3.690 0.322) 3.752 6.479 ( -1.565 1.072 1.111) 2.199 6.479 ( 1.565 1.072 1.111) 2.199 6.505 ( -2.058 -1.619 0.733) 2.719 6.505 ( 2.058 -1.619 0.733) 2.719 6.754 ( -1.336 0.721 0.594) 1.631 6.754 ( 1.336 0.721 0.594) 1.631 6.780 ( -1.139 -1.864 -0.148) 2.190 6.780 ( 1.139 -1.864 -0.148) 2.190 6.926 ( -0.844 1.600 -0.222) 1.823 6.926 ( 0.844 1.600 -0.222) 1.823 6.948 ( -0.793 -0.626 -0.601) 1.176 6.948 ( 0.793 -0.626 -0.601) 1.176 ======================= Grid point 105 (37/60) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 0.000 0.000 11.651) 11.651 0.711 ( 0.000 0.000 8.305) 8.305 0.905 ( 0.000 0.000 5.914) 5.914 0.968 ( 0.000 0.000 -6.390) 6.390 0.980 ( 0.000 0.000 -0.406) 0.406 1.055 ( 0.000 0.000 -2.575) 2.575 1.199 ( 0.000 0.000 1.914) 1.914 1.203 ( 0.000 0.000 4.152) 4.152 1.240 ( 0.000 0.000 0.403) 0.403 1.271 ( 0.000 0.000 -1.448) 1.448 1.282 ( 0.000 0.000 1.979) 1.979 1.375 ( 0.000 0.000 -2.382) 2.382 1.427 ( 0.000 0.000 -3.217) 3.217 1.437 ( 0.000 0.000 -0.419) 0.419 1.518 ( 0.000 0.000 0.780) 0.780 1.524 ( 0.000 0.000 -0.990) 0.990 1.561 ( 0.000 0.000 -1.011) 1.011 1.600 ( 0.000 0.000 -0.936) 0.936 1.717 ( 0.000 0.000 6.150) 6.150 1.795 ( 0.000 0.000 -0.020) 0.020 1.830 ( 0.000 0.000 -1.391) 1.391 1.954 ( 0.000 0.000 -5.668) 5.668 2.123 ( 0.000 0.000 8.798) 8.798 2.223 ( 0.000 0.000 4.405) 4.405 2.262 ( 0.000 0.000 1.865) 1.865 2.320 ( 0.000 0.000 -0.738) 0.738 2.326 ( 0.000 0.000 -3.584) 3.584 2.393 ( 0.000 0.000 2.269) 2.269 2.471 ( 0.000 0.000 -2.330) 2.330 2.513 ( 0.000 0.000 -4.048) 4.048 2.647 ( 0.000 0.000 1.561) 1.561 2.680 ( 0.000 0.000 -0.913) 0.913 3.109 ( 0.000 0.000 3.955) 3.955 3.125 ( 0.000 0.000 -0.047) 0.047 3.158 ( 0.000 0.000 -2.200) 2.200 3.215 ( 0.000 0.000 -2.134) 2.134 3.263 ( 0.000 0.000 1.108) 1.108 3.299 ( 0.000 0.000 -0.591) 0.591 3.711 ( 0.000 0.000 0.592) 0.592 3.724 ( 0.000 0.000 7.576) 7.576 3.752 ( 0.000 0.000 -2.626) 2.626 3.912 ( 0.000 0.000 1.874) 1.874 3.975 ( 0.000 0.000 -1.905) 1.905 4.013 ( 0.000 0.000 -7.922) 7.922 4.235 ( 0.000 0.000 0.735) 0.735 4.255 ( 0.000 0.000 0.182) 0.182 4.555 ( 0.000 0.000 4.855) 4.855 4.597 ( 0.000 0.000 2.836) 2.836 4.706 ( 0.000 0.000 -2.292) 2.292 4.742 ( 0.000 0.000 -3.842) 3.842 4.803 ( 0.000 0.000 -1.458) 1.458 4.838 ( 0.000 0.000 -2.695) 2.695 4.886 ( 0.000 0.000 -0.906) 0.906 4.921 ( 0.000 0.000 5.256) 5.256 4.923 ( 0.000 0.000 -1.514) 1.514 5.085 ( 0.000 0.000 0.568) 0.568 5.114 ( 0.000 0.000 -4.768) 4.768 5.208 ( 0.000 0.000 -4.608) 4.608 5.461 ( 0.000 0.000 4.642) 4.642 5.542 ( 0.000 0.000 1.156) 1.156 5.547 ( 0.000 0.000 1.124) 1.124 5.615 ( 0.000 0.000 -3.280) 3.280 5.739 ( 0.000 0.000 0.892) 0.892 5.779 ( 0.000 0.000 -1.159) 1.159 5.923 ( 0.000 0.000 0.082) 0.082 5.967 ( 0.000 0.000 -2.000) 2.000 6.081 ( 0.000 0.000 -0.500) 0.500 6.132 ( 0.000 0.000 -2.689) 2.689 6.168 ( 0.000 0.000 1.168) 1.168 6.206 ( 0.000 0.000 -1.026) 1.026 6.402 ( 0.000 0.000 0.771) 0.771 6.412 ( 0.000 0.000 0.762) 0.762 6.438 ( 0.000 0.000 0.790) 0.790 6.459 ( 0.000 0.000 -0.546) 0.546 6.515 ( 0.000 0.000 1.428) 1.428 6.558 ( 0.000 0.000 -1.027) 1.027 6.732 ( 0.000 0.000 1.640) 1.640 6.739 ( 0.000 0.000 0.436) 0.436 6.758 ( 0.000 0.000 -0.547) 0.547 6.792 ( 0.000 0.000 -1.339) 1.339 6.875 ( 0.000 0.000 1.751) 1.751 6.918 ( 0.000 0.000 1.071) 1.071 6.925 ( 0.000 0.000 -0.884) 0.884 6.957 ( 0.000 0.000 -0.940) 0.940 ======================= Grid point 106 (38/60) ======================= q-point: ( 0.17 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 1.567 0.000 9.131) 9.264 0.743 ( 2.928 0.000 6.612) 7.232 0.935 ( 2.685 0.000 2.273) 3.518 0.964 ( -0.374 0.000 -5.962) 5.974 1.017 ( 3.259 0.000 0.203) 3.266 1.070 ( 1.199 0.000 -2.961) 3.194 1.188 ( -1.105 0.000 0.853) 1.396 1.207 ( 0.209 0.000 2.420) 2.429 1.260 ( 0.019 0.000 1.243) 1.243 1.270 ( -6.294 0.000 -1.445) 6.458 1.284 ( 2.253 0.000 -0.112) 2.255 1.363 ( -2.626 0.000 -0.140) 2.630 1.368 ( 5.933 0.000 0.933) 6.006 1.473 ( 1.137 0.000 -3.426) 3.609 1.556 ( 3.522 0.000 1.187) 3.717 1.596 ( 6.908 0.000 -0.996) 6.980 1.705 ( 6.854 0.000 2.396) 7.260 1.729 ( 3.728 0.000 6.205) 7.239 1.758 ( 8.180 0.000 -3.203) 8.785 1.817 ( 3.902 0.000 1.081) 4.049 1.874 ( 5.085 0.000 -0.777) 5.144 1.968 ( 1.637 0.000 -5.561) 5.797 2.110 ( 0.024 0.000 9.613) 9.613 2.223 ( 1.243 0.000 2.571) 2.856 2.251 ( -0.659 0.000 1.786) 1.904 2.310 ( -0.636 0.000 -0.814) 1.033 2.396 ( 5.331 0.000 -1.578) 5.559 2.397 ( 0.279 0.000 2.211) 2.229 2.474 ( 0.296 0.000 -2.355) 2.373 2.504 ( -0.297 0.000 -3.531) 3.544 2.652 ( 0.801 0.000 1.264) 1.496 2.697 ( 1.539 0.000 -1.540) 2.177 3.086 ( -2.154 0.000 3.824) 4.389 3.119 ( -0.476 0.000 0.397) 0.620 3.166 ( 0.443 0.000 -2.286) 2.328 3.183 ( -3.152 0.000 -1.748) 3.604 3.261 ( -0.224 0.000 1.229) 1.249 3.308 ( 0.724 0.000 -0.965) 1.206 3.670 ( -7.010 0.000 1.183) 7.109 3.713 ( -1.044 0.000 -0.810) 1.321 3.734 ( 1.114 0.000 6.484) 6.579 3.914 ( -0.083 0.000 -0.099) 0.129 3.941 ( -2.410 0.000 -1.598) 2.891 3.990 ( -2.084 0.000 -7.144) 7.442 4.169 ( -4.663 0.000 0.903) 4.750 4.215 ( -4.206 0.000 -1.383) 4.427 4.552 ( -0.357 0.000 4.761) 4.775 4.619 ( 1.840 0.000 3.499) 3.953 4.722 ( -1.872 0.000 -3.181) 3.691 4.722 ( 1.169 0.000 -0.522) 1.280 4.761 ( -3.746 0.000 -0.596) 3.793 4.800 ( -3.204 0.000 -0.838) 3.312 4.876 ( -0.606 0.000 -1.356) 1.485 4.927 ( 0.949 0.000 1.936) 2.156 4.927 ( -0.168 0.000 -1.810) 1.818 5.084 ( -2.307 0.000 -4.648) 5.189 5.088 ( 0.665 0.000 0.530) 0.850 5.201 ( -0.586 0.000 -4.389) 4.427 5.513 ( 4.290 0.000 4.169) 5.982 5.524 ( -1.708 0.000 1.301) 2.147 5.528 ( -1.538 0.000 1.082) 1.881 5.653 ( 2.990 0.000 -2.861) 4.138 5.741 ( 0.120 0.000 0.639) 0.650 5.781 ( 0.154 0.000 -1.172) 1.182 5.921 ( -0.136 0.000 0.100) 0.169 5.959 ( -0.604 0.000 -1.812) 1.910 6.072 ( -0.671 0.000 -0.404) 0.783 6.123 ( -0.761 0.000 -2.636) 2.744 6.158 ( -0.630 0.000 1.239) 1.390 6.207 ( -0.284 0.000 -1.254) 1.286 6.401 ( 0.405 0.000 1.732) 1.778 6.423 ( -1.172 0.000 0.625) 1.328 6.428 ( 1.649 0.000 0.293) 1.674 6.442 ( -1.441 0.000 -0.494) 1.523 6.539 ( 0.942 0.000 0.824) 1.251 6.570 ( 1.291 0.000 -1.022) 1.647 6.738 ( 0.174 0.000 1.194) 1.206 6.748 ( 1.377 0.000 1.963) 2.398 6.775 ( 1.463 0.000 -0.908) 1.722 6.817 ( 2.048 0.000 -1.496) 2.536 6.867 ( -0.580 0.000 2.022) 2.103 6.911 ( -0.626 0.000 0.681) 0.925 6.929 ( 0.223 0.000 -1.163) 1.185 6.942 ( -1.269 0.000 -0.879) 1.544 ======================= Grid point 107 (39/60) ======================= q-point: ( 0.33 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 3.515 0.000 3.622) 5.047 0.823 ( 4.268 0.000 2.733) 5.068 0.949 ( -1.229 0.000 -4.410) 4.578 0.972 ( -0.548 0.000 -2.371) 2.434 1.060 ( -1.179 0.000 3.285) 3.490 1.096 ( 0.589 0.000 -0.069) 0.593 1.150 ( 0.599 0.000 -0.830) 1.024 1.206 ( 0.570 0.000 -0.821) 1.000 1.222 ( 0.547 0.000 1.562) 1.655 1.271 ( 1.316 0.000 2.304) 2.653 1.323 ( 1.210 0.000 1.195) 1.700 1.325 ( -1.674 0.000 -1.040) 1.971 1.443 ( 0.803 0.000 -0.652) 1.034 1.466 ( -1.182 0.000 -2.463) 2.732 1.621 ( 1.961 0.000 3.416) 3.938 1.670 ( 1.814 0.000 1.465) 2.332 1.768 ( 1.617 0.000 1.561) 2.247 1.826 ( 0.160 0.000 -1.900) 1.907 1.916 ( 3.088 0.000 1.848) 3.599 1.950 ( 11.202 0.000 0.070) 11.202 1.983 ( 1.185 0.000 -1.263) 1.732 2.029 ( 3.394 0.000 -3.072) 4.578 2.210 ( 7.558 0.000 7.741) 10.818 2.265 ( 3.179 0.000 1.569) 3.545 2.293 ( 4.440 0.000 3.292) 5.527 2.319 ( 2.265 0.000 -0.739) 2.382 2.396 ( -0.585 0.000 2.137) 2.216 2.478 ( -0.308 0.000 -2.600) 2.618 2.511 ( 6.374 0.000 1.633) 6.579 2.547 ( 4.517 0.000 -2.547) 5.185 2.669 ( 0.503 0.000 0.508) 0.715 2.781 ( 7.399 0.000 -3.777) 8.307 3.025 ( -3.169 0.000 3.182) 4.491 3.086 ( -5.638 0.000 -0.387) 5.651 3.094 ( -2.598 0.000 1.288) 2.900 3.159 ( -1.553 0.000 -1.998) 2.530 3.258 ( 0.154 0.000 1.589) 1.596 3.322 ( 0.223 0.000 -1.302) 1.321 3.484 ( -8.374 0.000 3.879) 9.229 3.620 ( -8.861 0.000 -3.109) 9.391 3.775 ( 2.829 0.000 3.285) 4.335 3.893 ( 0.945 0.000 1.363) 1.658 3.930 ( -3.497 0.000 -4.850) 5.980 3.954 ( 2.337 0.000 -2.443) 3.380 4.062 ( -5.201 0.000 0.738) 5.253 4.115 ( -4.661 0.000 -2.101) 5.113 4.538 ( -0.726 0.000 3.826) 3.895 4.645 ( -5.459 0.000 -1.459) 5.651 4.660 ( 1.999 0.000 4.131) 4.589 4.698 ( -0.950 0.000 0.571) 1.108 4.734 ( -0.458 0.000 2.938) 2.973 4.739 ( -2.292 0.000 -0.135) 2.296 4.869 ( 0.287 0.000 -3.288) 3.300 4.913 ( -0.945 0.000 -2.223) 2.416 4.957 ( 1.754 0.000 -1.254) 2.156 5.037 ( -2.082 0.000 -4.034) 4.540 5.118 ( 2.006 0.000 -0.549) 2.080 5.185 ( -0.916 0.000 -3.449) 3.568 5.484 ( -1.749 0.000 1.397) 2.238 5.490 ( -1.838 0.000 0.960) 2.074 5.610 ( 4.448 0.000 3.149) 5.450 5.712 ( 1.652 0.000 -0.796) 1.834 5.739 ( 0.087 0.000 -0.584) 0.591 5.783 ( -0.127 0.000 -1.519) 1.524 5.922 ( 0.290 0.000 -0.103) 0.308 5.946 ( -0.641 0.000 -1.351) 1.496 6.063 ( -0.001 0.000 -0.495) 0.495 6.102 ( -1.232 0.000 -2.241) 2.557 6.150 ( -0.034 0.000 1.021) 1.021 6.187 ( -1.390 0.000 -0.683) 1.549 6.399 ( -0.865 0.000 0.268) 0.906 6.410 ( -1.315 0.000 -0.377) 1.368 6.433 ( 2.420 0.000 1.879) 3.064 6.478 ( 2.911 0.000 0.024) 2.911 6.533 ( -1.298 0.000 1.097) 1.699 6.585 ( -0.738 0.000 -1.161) 1.376 6.762 ( 2.167 0.000 1.215) 2.484 6.782 ( 1.697 0.000 2.453) 2.983 6.808 ( 1.317 0.000 -1.193) 1.777 6.840 ( -0.722 0.000 1.592) 1.748 6.875 ( 1.943 0.000 -0.865) 2.127 6.893 ( -0.968 0.000 0.146) 0.979 6.910 ( -1.568 0.000 -0.633) 1.691 6.929 ( -0.298 0.000 -1.572) 1.600 ======================= Grid point 108 (40/60) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -5.837 0.000 -1.970) 6.160 0.884 ( 5.837 0.000 -1.970) 6.160 0.904 ( -3.119 0.000 -1.375) 3.408 0.904 ( 3.119 0.000 -1.375) 3.408 1.070 ( -1.905 0.000 5.660) 5.972 1.070 ( 1.905 0.000 5.660) 5.972 1.194 ( -2.215 0.000 -1.258) 2.547 1.194 ( 2.215 0.000 -1.258) 2.547 1.273 ( -3.306 0.000 -1.577) 3.663 1.273 ( 3.306 0.000 -1.577) 3.663 1.314 ( -2.107 0.000 2.640) 3.378 1.314 ( 2.107 0.000 2.640) 3.378 1.445 ( -0.558 0.000 -1.456) 1.559 1.445 ( 0.558 0.000 -1.456) 1.559 1.665 ( -1.833 0.000 1.597) 2.431 1.665 ( 1.833 0.000 1.597) 2.431 1.804 ( -1.746 0.000 0.430) 1.798 1.804 ( 1.746 0.000 0.430) 1.798 1.965 ( -1.879 0.000 0.075) 1.880 1.965 ( 1.879 0.000 0.075) 1.880 2.062 ( -0.724 0.000 -0.900) 1.155 2.062 ( 0.724 0.000 -0.900) 1.155 2.310 ( -2.451 0.000 3.916) 4.620 2.310 ( 2.451 0.000 3.916) 4.620 2.356 ( -2.959 0.000 1.479) 3.308 2.356 ( 2.959 0.000 1.479) 3.308 2.426 ( -5.348 0.000 -1.479) 5.549 2.426 ( 5.348 0.000 -1.479) 5.549 2.606 ( -1.649 0.000 -1.254) 2.072 2.606 ( 1.649 0.000 -1.254) 2.072 2.804 ( -10.484 0.000 1.662) 10.614 2.804 ( 10.484 0.000 1.662) 10.614 2.995 ( -1.519 0.000 1.649) 2.242 2.995 ( 1.519 0.000 1.649) 2.242 3.089 ( -4.982 0.000 -1.770) 5.287 3.089 ( 4.982 0.000 -1.770) 5.287 3.287 ( -2.863 0.000 1.412) 3.192 3.287 ( 2.863 0.000 1.412) 3.192 3.438 ( -4.859 0.000 -0.422) 4.877 3.438 ( 4.859 0.000 -0.422) 4.877 3.849 ( -3.967 0.000 -1.101) 4.117 3.849 ( 3.967 0.000 -1.101) 4.117 3.956 ( -4.234 0.000 1.238) 4.411 3.956 ( 4.234 0.000 1.238) 4.411 4.025 ( -3.776 0.000 -2.690) 4.636 4.025 ( 3.776 0.000 -2.690) 4.636 4.552 ( -2.633 0.000 1.436) 2.999 4.552 ( 2.633 0.000 1.436) 2.999 4.703 ( -1.118 0.000 0.305) 1.159 4.703 ( 1.118 0.000 0.305) 1.159 4.704 ( -2.044 0.000 4.456) 4.903 4.704 ( 2.044 0.000 4.456) 4.903 4.889 ( -1.288 0.000 -3.567) 3.792 4.889 ( 1.288 0.000 -3.567) 3.792 4.996 ( -1.871 0.000 -2.975) 3.514 4.996 ( 1.871 0.000 -2.975) 3.514 5.159 ( -1.640 0.000 -1.933) 2.535 5.159 ( 1.640 0.000 -1.933) 2.535 5.466 ( -0.227 0.000 1.122) 1.145 5.466 ( 0.227 0.000 1.122) 1.145 5.688 ( -2.777 0.000 2.007) 3.426 5.688 ( 2.777 0.000 2.007) 3.426 5.768 ( -1.378 0.000 -1.966) 2.401 5.768 ( 1.378 0.000 -1.966) 2.401 5.932 ( -0.619 0.000 -0.669) 0.911 5.932 ( 0.619 0.000 -0.669) 0.911 6.076 ( -1.113 0.000 -1.312) 1.720 6.076 ( 1.113 0.000 -1.312) 1.720 6.160 ( -0.985 0.000 0.314) 1.034 6.160 ( 0.985 0.000 0.314) 1.034 6.393 ( -0.289 0.000 -0.124) 0.315 6.393 ( 0.289 0.000 -0.124) 0.315 6.489 ( -2.595 0.000 1.741) 3.125 6.489 ( 2.595 0.000 1.741) 3.125 6.543 ( -2.842 0.000 -0.611) 2.907 6.543 ( 2.842 0.000 -0.611) 2.907 6.809 ( -1.574 0.000 -0.383) 1.620 6.809 ( 1.574 0.000 -0.383) 1.620 6.816 ( -1.435 0.000 2.533) 2.911 6.816 ( 1.435 0.000 2.533) 2.911 6.885 ( -0.578 0.000 -0.226) 0.621 6.885 ( 0.578 0.000 -0.226) 0.621 6.912 ( -1.330 0.000 -1.663) 2.130 6.912 ( 1.330 0.000 -1.663) 2.130 ======================= Grid point 112 (41/60) ======================= q-point: ( 0.00 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 0.000 -1.004 7.641) 7.706 0.722 ( 0.000 1.048 5.067) 5.175 0.867 ( 0.000 -4.599 6.841) 8.243 0.956 ( 0.000 -3.550 0.109) 3.552 1.020 ( 0.000 1.071 1.361) 1.732 1.029 ( 0.000 -3.255 -0.656) 3.320 1.146 ( 0.000 0.500 -0.875) 1.008 1.153 ( 0.000 0.130 -1.264) 1.271 1.179 ( 0.000 -3.480 -0.920) 3.600 1.192 ( 0.000 -2.804 -1.876) 3.373 1.354 ( 0.000 5.042 3.334) 6.044 1.436 ( 0.000 0.742 -1.043) 1.280 1.472 ( 0.000 2.402 1.824) 3.016 1.502 ( 0.000 3.950 0.573) 3.992 1.521 ( 0.000 1.160 -1.550) 1.936 1.554 ( 0.000 0.849 -1.311) 1.562 1.604 ( 0.000 -0.555 0.220) 0.597 1.618 ( 0.000 4.447 -2.497) 5.100 1.776 ( 0.000 7.295 2.848) 7.831 1.835 ( 0.000 3.957 0.370) 3.974 1.845 ( 0.000 1.534 -0.408) 1.587 1.962 ( 0.000 1.665 -5.543) 5.788 2.142 ( 0.000 1.876 10.851) 11.012 2.210 ( 0.000 -0.317 1.705) 1.734 2.240 ( 0.000 -1.942 1.778) 2.634 2.318 ( 0.000 -1.699 -3.335) 3.743 2.319 ( 0.000 -1.632 -0.784) 1.811 2.399 ( 0.000 1.534 2.603) 3.022 2.422 ( 0.000 -3.284 -1.717) 3.706 2.558 ( 0.000 2.411 -2.237) 3.289 2.619 ( 0.000 -4.605 -1.058) 4.725 2.651 ( 0.000 0.322 0.397) 0.512 3.050 ( 0.000 -4.953 -0.337) 4.964 3.095 ( 0.000 -0.159 -1.807) 1.814 3.208 ( 0.000 -4.436 3.422) 5.602 3.248 ( 0.000 5.444 0.701) 5.489 3.254 ( 0.000 0.185 -0.104) 0.212 3.300 ( 0.000 1.254 -0.781) 1.477 3.507 ( 0.000 -9.064 3.819) 9.836 3.656 ( 0.000 -8.335 -5.234) 9.842 3.852 ( 0.000 2.645 1.828) 3.215 3.920 ( 0.000 -0.082 -1.718) 1.720 3.991 ( 0.000 7.686 3.242) 8.342 4.132 ( 0.000 3.789 -3.774) 5.347 4.242 ( 0.000 0.672 0.507) 0.842 4.253 ( 0.000 1.094 0.280) 1.129 4.547 ( 0.000 -1.111 2.476) 2.713 4.564 ( 0.000 -2.924 0.853) 3.046 4.694 ( 0.000 -0.439 -1.241) 1.317 4.737 ( 0.000 -0.574 -3.337) 3.386 4.808 ( 0.000 0.711 -0.716) 1.009 4.848 ( 0.000 0.636 -2.657) 2.732 4.886 ( 0.000 0.054 -0.133) 0.144 4.902 ( 0.000 0.049 2.448) 2.448 4.946 ( 0.000 0.219 0.034) 0.222 5.062 ( 0.000 -3.632 -4.134) 5.503 5.125 ( 0.000 3.919 1.593) 4.231 5.262 ( 0.000 3.440 -4.276) 5.488 5.442 ( 0.000 -2.078 3.186) 3.804 5.501 ( 0.000 -3.678 0.381) 3.698 5.537 ( 0.000 0.075 1.582) 1.584 5.624 ( 0.000 -0.024 -2.872) 2.873 5.753 ( 0.000 1.350 0.555) 1.460 5.785 ( 0.000 0.520 -1.055) 1.176 5.944 ( 0.000 2.070 0.096) 2.072 5.985 ( 0.000 1.788 -1.918) 2.622 6.079 ( 0.000 -0.311 -0.633) 0.705 6.108 ( 0.000 -2.117 -1.689) 2.708 6.187 ( 0.000 1.785 0.860) 1.982 6.221 ( 0.000 1.187 -1.320) 1.775 6.391 ( 0.000 -0.919 0.132) 0.928 6.396 ( 0.000 -1.233 0.344) 1.280 6.429 ( 0.000 -0.765 1.355) 1.556 6.454 ( 0.000 -0.806 -0.134) 0.818 6.533 ( 0.000 1.531 1.337) 2.032 6.572 ( 0.000 0.971 -0.781) 1.246 6.709 ( 0.000 -0.975 0.746) 1.228 6.739 ( 0.000 -1.419 -0.808) 1.633 6.760 ( 0.000 1.084 1.012) 1.483 6.800 ( 0.000 0.359 -0.876) 0.947 6.870 ( 0.000 -0.426 1.706) 1.759 6.902 ( 0.000 -1.298 0.575) 1.420 6.935 ( 0.000 0.622 -0.384) 0.731 6.956 ( 0.000 -0.084 -0.925) 0.929 ======================= Grid point 113 (42/60) ======================= q-point: ( 0.17 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 2.086 -0.662 7.215) 7.539 0.769 ( 3.700 1.687 4.245) 5.879 0.916 ( 2.510 -3.335 0.946) 4.280 0.953 ( 1.760 0.070 0.838) 1.951 1.043 ( 1.815 1.079 0.660) 2.212 1.062 ( 2.352 -1.966 -0.843) 3.179 1.137 ( -1.068 -3.094 0.561) 3.321 1.175 ( 1.262 -1.129 0.832) 1.887 1.193 ( 0.561 -2.598 -3.818) 4.652 1.208 ( 1.618 -1.383 -1.872) 2.835 1.346 ( 0.014 2.519 4.012) 4.738 1.426 ( -1.392 3.946 1.450) 4.429 1.438 ( -3.065 4.782 -0.920) 5.754 1.497 ( 0.545 1.447 -2.847) 3.240 1.562 ( 2.861 0.537 1.065) 3.100 1.583 ( 2.946 -1.403 0.181) 3.268 1.658 ( 7.776 -1.551 2.994) 8.475 1.766 ( 7.663 0.759 -2.813) 8.198 1.830 ( 0.985 3.912 2.022) 4.512 1.854 ( 3.753 3.062 -1.985) 5.234 1.907 ( 7.388 5.278 1.190) 9.157 1.990 ( 2.725 3.066 -4.415) 6.026 2.133 ( 0.684 2.549 10.801) 11.118 2.220 ( 1.083 -0.437 1.850) 2.188 2.244 ( 0.731 -0.407 1.411) 1.640 2.305 ( -0.343 -1.218 -1.505) 1.966 2.367 ( 2.976 -3.176 -1.543) 4.618 2.404 ( 0.685 1.076 2.554) 2.855 2.446 ( 2.292 -1.142 -1.196) 2.826 2.550 ( -0.395 2.531 -3.125) 4.041 2.627 ( 1.456 -4.815 -0.251) 5.037 2.651 ( -0.207 -1.157 -0.363) 1.230 3.032 ( -1.530 -4.362 0.479) 4.647 3.098 ( -0.010 0.378 -1.893) 1.931 3.200 ( -0.938 -2.318 2.966) 3.880 3.240 ( -0.584 2.508 -0.068) 2.576 3.250 ( -0.457 2.509 0.824) 2.680 3.308 ( 0.672 0.683 -1.047) 1.419 3.524 ( 1.729 -9.065 3.245) 9.782 3.634 ( -2.518 -5.559 -3.247) 6.912 3.812 ( -3.846 -0.829 0.402) 3.955 3.846 ( -5.896 1.892 -0.971) 6.268 4.002 ( 0.196 6.160 2.176) 6.536 4.115 ( -1.980 2.568 -3.354) 4.665 4.163 ( -5.370 0.118 1.344) 5.537 4.215 ( -3.674 2.140 -1.444) 4.490 4.522 ( -1.927 -3.097 2.581) 4.468 4.570 ( -0.323 -4.152 0.213) 4.170 4.679 ( -0.619 -0.472 1.413) 1.613 4.738 ( -0.584 0.155 -1.342) 1.472 4.794 ( -1.081 1.345 -1.759) 2.464 4.836 ( -0.742 2.624 -2.051) 3.412 4.875 ( -1.153 0.417 0.291) 1.260 4.913 ( 1.181 -0.659 1.088) 1.736 4.933 ( -1.045 -0.174 -0.216) 1.081 5.045 ( -1.113 -2.194 -4.103) 4.784 5.135 ( 0.936 3.866 0.483) 4.006 5.246 ( -1.244 3.370 -4.176) 5.509 5.469 ( 1.069 -3.501 1.906) 4.127 5.490 ( -1.180 -3.324 0.823) 3.622 5.546 ( 1.778 1.330 2.426) 3.288 5.652 ( 2.452 -0.478 -2.782) 3.739 5.753 ( -0.164 1.080 0.425) 1.172 5.784 ( -0.110 0.272 -1.077) 1.116 5.942 ( -0.089 2.113 0.150) 2.120 5.980 ( -0.431 1.992 -1.760) 2.693 6.073 ( -0.493 -0.178 -0.482) 0.712 6.106 ( -0.346 -1.665 -1.796) 2.474 6.180 ( -0.407 2.054 0.996) 2.319 6.224 ( -0.114 1.380 -1.343) 1.929 6.382 ( -0.375 -1.297 0.821) 1.580 6.403 ( 0.071 -1.590 -0.307) 1.621 6.431 ( 0.067 0.080 1.096) 1.101 6.443 ( -0.156 -0.525 0.381) 0.667 6.544 ( 0.437 0.591 0.989) 1.232 6.578 ( 0.585 0.560 -0.836) 1.164 6.718 ( 0.830 -1.087 1.120) 1.768 6.756 ( 1.021 -1.323 -0.339) 1.705 6.763 ( 0.771 0.466 0.888) 1.265 6.815 ( 1.082 -0.488 -1.014) 1.561 6.869 ( 0.096 0.289 1.691) 1.719 6.903 ( 0.059 -0.670 0.369) 0.767 6.935 ( -0.020 0.513 -0.741) 0.901 6.946 ( -0.792 0.281 -0.850) 1.195 ======================= Grid point 114 (43/60) ======================= q-point: ( 0.33 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 3.383 0.286 4.700) 5.798 0.849 ( 2.911 -0.117 0.862) 3.039 0.928 ( 1.141 2.663 -0.821) 3.012 1.033 ( 2.239 3.824 -0.287) 4.441 1.066 ( -0.852 -0.007 1.387) 1.628 1.089 ( -0.800 -1.130 1.351) 1.935 1.137 ( 2.290 -3.373 -0.361) 4.093 1.160 ( 0.487 -2.013 -2.281) 3.081 1.215 ( 0.026 1.448 -0.396) 1.502 1.236 ( 0.688 -2.854 -1.735) 3.411 1.349 ( 0.132 3.140 3.019) 4.358 1.403 ( -1.224 3.512 1.109) 3.881 1.429 ( 1.185 -0.142 -0.296) 1.229 1.475 ( -1.772 0.045 -2.047) 2.707 1.565 ( -0.090 -3.585 3.637) 5.108 1.626 ( 0.390 -3.377 0.747) 3.480 1.836 ( 1.399 4.731 0.619) 4.972 1.855 ( 2.650 1.890 -0.436) 3.284 1.905 ( 6.135 0.076 -0.289) 6.142 1.953 ( 4.836 -0.572 -1.025) 4.976 2.023 ( 3.705 3.675 0.873) 5.291 2.059 ( 2.917 3.094 -1.668) 4.567 2.214 ( 3.573 0.171 4.881) 6.051 2.269 ( 5.072 0.712 2.703) 5.791 2.292 ( 1.601 -0.956 0.874) 2.059 2.331 ( 4.157 1.701 0.504) 4.520 2.413 ( 1.203 1.401 2.585) 3.176 2.434 ( 1.602 -2.455 -1.851) 3.467 2.512 ( 5.143 -0.518 2.130) 5.591 2.572 ( 2.519 1.348 -2.845) 4.032 2.640 ( -0.547 -3.010 -0.211) 3.066 2.713 ( 6.014 -5.178 -2.717) 8.388 2.994 ( -1.222 -1.949 2.601) 3.472 3.093 ( 0.057 3.999 -1.413) 4.242 3.171 ( -1.676 1.018 1.135) 2.265 3.211 ( -2.959 5.306 -0.750) 6.121 3.248 ( 0.786 -0.764 1.730) 2.048 3.322 ( 0.473 -0.144 -1.467) 1.548 3.514 ( -8.112 2.457 2.840) 8.939 3.575 ( 1.354 -6.296 0.529) 6.462 3.685 ( -8.233 -0.541 -0.548) 8.269 3.739 ( -2.174 -9.216 -2.838) 9.886 3.979 ( -2.528 -0.894 0.612) 2.751 4.009 ( -5.796 -3.095 -0.804) 6.620 4.106 ( -0.357 3.941 0.342) 3.972 4.154 ( -1.834 7.538 -1.977) 8.006 4.480 ( -1.489 -4.819 2.520) 5.639 4.535 ( -2.842 -6.102 -0.174) 6.733 4.678 ( 0.511 0.295 2.621) 2.686 4.731 ( 0.344 2.033 1.648) 2.639 4.750 ( -2.612 1.185 0.086) 2.870 4.807 ( -2.691 3.466 2.972) 5.300 4.866 ( 1.196 0.102 -4.460) 4.619 4.919 ( -0.512 0.942 -1.693) 2.004 4.947 ( 1.823 -0.906 -1.639) 2.613 5.019 ( -1.416 -1.121 -4.086) 4.468 5.163 ( 1.584 3.898 -0.571) 4.246 5.220 ( -1.146 3.114 -3.178) 4.594 5.457 ( -1.440 -2.780 0.931) 3.266 5.458 ( -1.469 -3.090 0.949) 3.551 5.620 ( 4.170 0.968 2.451) 4.933 5.709 ( 2.395 -0.587 -1.799) 3.052 5.741 ( -0.849 0.451 0.155) 0.973 5.780 ( -0.436 -0.294 -1.349) 1.448 5.945 ( 0.427 2.250 0.037) 2.290 5.970 ( -0.478 2.356 -1.282) 2.724 6.065 ( -0.062 0.074 -0.471) 0.480 6.092 ( -0.925 -0.931 -1.598) 2.068 6.176 ( 0.150 2.458 0.880) 2.615 6.210 ( -1.090 2.042 -0.689) 2.415 6.373 ( -0.565 -2.086 0.341) 2.188 6.385 ( -1.176 -2.201 -0.263) 2.510 6.448 ( 1.710 0.737 1.370) 2.311 6.473 ( 2.526 -0.565 0.379) 2.616 6.535 ( -1.245 0.216 1.076) 1.660 6.578 ( -1.090 -0.586 -0.805) 1.476 6.746 ( 1.829 -1.122 1.357) 2.539 6.774 ( 0.961 -0.944 1.251) 1.838 6.792 ( 1.303 -1.292 -0.643) 1.944 6.823 ( -0.444 -1.625 0.154) 1.692 6.883 ( 1.022 1.051 0.412) 1.523 6.902 ( -0.128 0.768 0.028) 0.779 6.924 ( -0.637 0.908 -0.605) 1.264 6.938 ( -0.210 0.612 -1.241) 1.399 ======================= Grid point 115 (44/60) ======================= q-point: (-0.50 0.20 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( -2.611 -0.136 0.980) 2.792 0.851 ( 2.611 -0.136 0.980) 2.792 0.987 ( -3.895 4.636 -2.874) 6.703 0.987 ( 3.895 4.637 -2.874) 6.703 1.067 ( -0.749 -0.428 5.254) 5.324 1.067 ( 0.749 -0.428 5.254) 5.324 1.187 ( -2.117 -0.308 -0.535) 2.205 1.187 ( 2.117 -0.308 -0.535) 2.205 1.219 ( -2.528 -2.929 -1.830) 4.280 1.219 ( 2.528 -2.929 -1.830) 4.280 1.367 ( -1.758 2.659 1.989) 3.757 1.367 ( 1.758 2.659 1.989) 3.757 1.447 ( -1.004 0.290 -1.181) 1.577 1.447 ( 1.004 0.290 -1.181) 1.577 1.597 ( -2.409 -4.914 1.404) 5.650 1.597 ( 2.409 -4.914 1.404) 5.650 1.861 ( -0.898 4.028 0.792) 4.202 1.861 ( 0.898 4.028 0.792) 4.202 1.972 ( -1.500 0.628 -0.211) 1.640 1.972 ( 1.500 0.628 -0.211) 1.640 2.088 ( -0.668 2.450 -0.397) 2.570 2.088 ( 0.668 2.450 -0.397) 2.570 2.279 ( -2.353 -2.443 1.675) 3.783 2.279 ( 2.353 -2.443 1.675) 3.783 2.373 ( -2.797 0.916 2.876) 4.115 2.373 ( 2.797 0.916 2.876) 4.115 2.433 ( -2.472 0.987 -1.465) 3.038 2.433 ( 2.472 0.987 -1.465) 3.038 2.596 ( -1.280 -1.125 -1.134) 2.047 2.596 ( 1.280 -1.125 -1.134) 2.047 2.720 ( -6.039 -5.982 0.866) 8.544 2.720 ( 6.039 -5.982 0.866) 8.544 3.073 ( -7.986 5.070 1.997) 9.668 3.073 ( 7.986 5.070 1.997) 9.668 3.135 ( -3.134 4.569 -1.483) 5.736 3.135 ( 3.134 4.569 -1.483) 5.736 3.299 ( -3.443 1.166 0.752) 3.712 3.299 ( 3.443 1.166 0.752) 3.712 3.446 ( -5.251 1.012 0.083) 5.349 3.446 ( 5.251 1.012 0.083) 5.349 3.689 ( -3.303 -9.864 -0.281) 10.406 3.689 ( 3.303 -9.864 -0.281) 10.406 3.940 ( -0.409 -5.738 -0.901) 5.823 3.940 ( 0.409 -5.738 -0.901) 5.823 4.122 ( -1.376 8.225 -0.641) 8.364 4.122 ( 1.376 8.225 -0.641) 8.364 4.480 ( -1.616 -5.502 1.314) 5.882 4.480 ( 1.616 -5.502 1.314) 5.882 4.702 ( -1.770 0.970 1.868) 2.750 4.702 ( 1.770 0.970 1.868) 2.750 4.755 ( -1.892 2.046 2.861) 3.994 4.755 ( 1.892 2.046 2.861) 3.994 4.898 ( -1.467 1.254 -3.830) 4.289 4.898 ( 1.467 1.254 -3.830) 4.289 4.985 ( -1.772 -0.876 -3.264) 3.816 4.985 ( 1.772 -0.876 -3.264) 3.816 5.195 ( -1.358 3.408 -1.669) 4.030 5.195 ( 1.358 3.408 -1.669) 4.030 5.439 ( -0.044 -2.732 0.886) 2.873 5.439 ( 0.044 -2.732 0.886) 2.873 5.695 ( -2.755 0.757 1.453) 3.205 5.695 ( 2.755 0.757 1.453) 3.205 5.760 ( -1.489 -0.745 -1.778) 2.436 5.760 ( 1.489 -0.745 -1.778) 2.436 5.958 ( -0.698 2.456 -0.513) 2.604 5.958 ( 0.698 2.456 -0.513) 2.604 6.073 ( -0.728 -0.297 -1.032) 1.297 6.073 ( 0.728 -0.297 -1.032) 1.297 6.187 ( -0.869 2.528 0.300) 2.690 6.187 ( 0.869 2.528 0.300) 2.690 6.368 ( -0.271 -2.344 -0.100) 2.361 6.368 ( 0.271 -2.344 -0.100) 2.361 6.493 ( -2.197 0.307 1.598) 2.734 6.493 ( 2.197 0.307 1.598) 2.734 6.535 ( -2.669 -0.766 -0.344) 2.798 6.535 ( 2.669 -0.766 -0.344) 2.798 6.781 ( -0.886 -1.526 0.931) 1.995 6.781 ( 0.886 -1.526 0.931) 1.995 6.809 ( -0.520 -1.497 0.132) 1.590 6.809 ( 0.520 -1.497 0.132) 1.590 6.896 ( -0.355 1.338 0.200) 1.399 6.896 ( 0.355 1.338 0.200) 1.399 6.928 ( -0.676 0.925 -1.184) 1.648 6.928 ( 0.676 0.925 -1.184) 1.648 ======================= Grid point 119 (45/60) ======================= q-point: ( 0.00 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 0.000 0.840 5.583) 5.646 0.745 ( 0.000 -3.783 8.428) 9.238 0.761 ( 0.000 0.738 0.950) 1.203 0.837 ( 0.000 -5.797 2.419) 6.281 1.014 ( 0.000 0.317 1.672) 1.701 1.017 ( 0.000 -0.023 1.992) 1.992 1.124 ( 0.000 -1.392 -2.944) 3.256 1.131 ( 0.000 -2.036 -3.197) 3.790 1.208 ( 0.000 2.304 -1.190) 2.594 1.213 ( 0.000 2.182 -0.790) 2.321 1.444 ( 0.000 3.145 1.676) 3.564 1.452 ( 0.000 0.902 0.951) 1.311 1.528 ( 0.000 3.076 -0.259) 3.087 1.531 ( 0.000 1.531 1.095) 1.882 1.552 ( 0.000 0.403 -0.877) 0.965 1.561 ( 0.000 0.896 0.135) 0.907 1.572 ( 0.000 -1.405 2.381) 2.764 1.637 ( 0.000 -3.000 -1.666) 3.431 1.865 ( 0.000 1.427 -2.403) 2.795 1.868 ( 0.000 0.592 -1.123) 1.270 1.979 ( 0.000 8.921 1.536) 9.052 2.043 ( 0.000 4.718 -2.309) 5.253 2.186 ( 0.000 0.118 3.654) 3.656 2.187 ( 0.000 -3.813 2.150) 4.378 2.238 ( 0.000 3.894 5.034) 6.364 2.258 ( 0.000 -2.507 -3.047) 3.946 2.266 ( 0.000 -1.359 -1.227) 1.831 2.358 ( 0.000 -4.386 1.374) 4.597 2.445 ( 0.000 2.745 2.064) 3.434 2.509 ( 0.000 -4.334 2.637) 5.073 2.622 ( 0.000 2.159 -4.345) 4.852 2.650 ( 0.000 -0.675 -1.918) 2.033 2.988 ( 0.000 -0.450 2.321) 2.364 3.056 ( 0.000 -6.818 4.722) 8.294 3.130 ( 0.000 2.247 -3.065) 3.800 3.202 ( 0.000 -4.298 -1.907) 4.703 3.343 ( 0.000 2.411 1.203) 2.694 3.373 ( 0.000 5.296 0.247) 5.302 3.399 ( 0.000 -1.974 1.371) 2.403 3.505 ( 0.000 -6.995 -4.104) 8.110 3.891 ( 0.000 2.110 1.047) 2.355 3.924 ( 0.000 -0.723 -0.728) 1.026 4.111 ( 0.000 3.529 1.398) 3.796 4.138 ( 0.000 -0.740 -0.112) 0.748 4.263 ( 0.000 1.762 1.615) 2.390 4.288 ( 0.000 0.445 1.631) 1.691 4.514 ( 0.000 -1.561 -2.621) 3.051 4.516 ( 0.000 -1.481 -1.558) 2.150 4.704 ( 0.000 1.128 -0.807) 1.388 4.724 ( 0.000 -0.837 -1.907) 2.083 4.831 ( 0.000 1.463 -1.758) 2.287 4.851 ( 0.000 -0.461 -2.782) 2.820 4.894 ( 0.000 1.027 1.760) 2.038 4.916 ( 0.000 -0.025 1.548) 1.548 4.940 ( 0.000 0.859 0.762) 1.148 4.994 ( 0.000 -3.519 -1.976) 4.036 5.215 ( 0.000 5.031 1.029) 5.135 5.289 ( 0.000 -1.580 -1.446) 2.142 5.404 ( 0.000 -0.449 0.105) 0.461 5.434 ( 0.000 -2.929 -0.619) 2.994 5.560 ( 0.000 2.162 0.463) 2.211 5.604 ( 0.000 -1.978 -1.759) 2.647 5.780 ( 0.000 1.174 -0.141) 1.182 5.792 ( 0.000 -0.038 -0.698) 0.699 5.997 ( 0.000 3.248 -0.079) 3.249 6.026 ( 0.000 2.250 -1.571) 2.745 6.058 ( 0.000 -3.032 -0.663) 3.104 6.063 ( 0.000 -1.446 -1.060) 1.793 6.223 ( 0.000 1.623 0.069) 1.625 6.237 ( 0.000 0.212 -0.814) 0.841 6.377 ( 0.000 -0.408 -0.553) 0.687 6.378 ( 0.000 -0.506 -0.408) 0.650 6.418 ( 0.000 -0.044 1.692) 1.693 6.431 ( 0.000 -1.277 0.950) 1.591 6.561 ( 0.000 1.220 0.911) 1.523 6.577 ( 0.000 -0.441 0.085) 0.449 6.706 ( 0.000 0.424 0.035) 0.425 6.717 ( 0.000 -0.816 -0.517) 0.966 6.780 ( 0.000 1.083 0.387) 1.150 6.798 ( 0.000 -0.572 -0.404) 0.700 6.864 ( 0.000 -0.024 1.426) 1.426 6.875 ( 0.000 -1.210 0.900) 1.508 6.946 ( 0.000 0.509 -0.534) 0.738 6.953 ( 0.000 -0.230 -0.771) 0.805 ======================= Grid point 120 (46/60) ======================= q-point: ( 0.17 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 2.720 1.291 6.880) 7.510 0.774 ( 2.046 -2.505 5.677) 6.533 0.859 ( 7.369 0.213 1.563) 7.536 0.912 ( 7.032 -3.752 0.320) 7.977 1.045 ( 2.188 0.374 0.508) 2.277 1.048 ( 3.022 0.285 1.029) 3.205 1.106 ( -1.920 -0.970 -2.284) 3.138 1.119 ( -1.147 -2.532 -3.256) 4.281 1.208 ( 0.493 2.655 0.133) 2.704 1.233 ( 1.732 0.558 -0.904) 2.032 1.399 ( -2.776 3.468 2.393) 5.046 1.466 ( -1.665 -2.508 0.239) 3.020 1.509 ( -1.537 2.796 0.837) 3.298 1.520 ( -1.573 3.488 -0.006) 3.827 1.553 ( -0.904 -1.376 1.340) 2.123 1.567 ( 1.061 -0.765 -0.068) 1.310 1.666 ( 9.982 2.006 0.542) 10.196 1.729 ( 7.984 -3.863 -1.774) 9.045 1.877 ( 1.118 1.623 -0.396) 2.011 1.891 ( 2.015 0.543 -1.508) 2.575 2.043 ( 4.170 7.008 1.111) 8.230 2.091 ( 3.393 5.922 -1.441) 6.976 2.175 ( -0.478 -3.835 2.576) 4.644 2.198 ( 2.046 -0.517 2.961) 3.636 2.265 ( 2.316 4.015 2.615) 5.322 2.272 ( 1.824 -0.251 -2.051) 2.756 2.306 ( 3.648 -1.398 0.433) 3.930 2.398 ( 3.542 -4.673 2.449) 6.354 2.446 ( 0.591 2.830 1.154) 3.113 2.516 ( 1.099 -4.580 1.334) 4.896 2.604 ( -1.478 1.758 -4.186) 4.774 2.632 ( -1.436 -1.203 -2.072) 2.793 2.988 ( 0.115 0.711 3.004) 3.089 3.070 ( 1.375 -6.851 4.740) 8.444 3.138 ( 0.833 2.601 -3.179) 4.192 3.208 ( 0.562 -3.679 -1.659) 4.074 3.342 ( -0.403 2.152 0.841) 2.346 3.353 ( -1.897 3.885 0.364) 4.339 3.419 ( 1.906 -1.181 0.900) 2.416 3.501 ( -0.181 -6.704 -3.756) 7.686 3.847 ( -4.249 3.139 1.088) 5.393 3.883 ( -3.908 0.562 -0.895) 4.049 4.049 ( -6.823 0.133 1.209) 6.930 4.086 ( -6.181 -2.960 -0.840) 6.904 4.216 ( -1.870 4.713 2.765) 5.776 4.269 ( -0.930 0.491 0.718) 1.274 4.469 ( -3.231 -1.215 -1.111) 3.626 4.494 ( -2.403 -3.243 -2.290) 4.640 4.699 ( -0.210 1.866 1.304) 2.286 4.730 ( 0.118 -1.100 0.049) 1.108 4.820 ( -0.781 1.342 -2.796) 3.198 4.842 ( -0.235 -0.934 -3.500) 3.630 4.900 ( -0.788 0.538 1.968) 2.187 4.907 ( -0.714 -0.261 1.468) 1.653 4.943 ( 0.906 2.468 -0.111) 2.632 5.000 ( 0.488 -2.783 -2.568) 3.818 5.225 ( 0.862 4.981 0.162) 5.057 5.288 ( -0.338 -0.213 -2.345) 2.379 5.405 ( -0.248 -1.912 0.525) 1.998 5.424 ( -1.011 -2.976 -0.161) 3.147 5.581 ( 2.183 2.360 0.680) 3.286 5.627 ( 2.139 -2.101 -1.636) 3.416 5.775 ( -0.486 1.036 -0.234) 1.168 5.787 ( -0.460 -0.152 -0.775) 0.914 5.995 ( -0.050 3.214 0.056) 3.215 6.025 ( -0.069 2.486 -1.498) 2.903 6.052 ( -0.244 -2.259 -0.435) 2.313 6.069 ( 0.181 -1.966 -1.176) 2.298 6.223 ( 0.134 2.075 0.308) 2.102 6.243 ( 0.375 0.220 -0.690) 0.816 6.365 ( -1.023 -0.226 0.074) 1.051 6.376 ( -0.905 -1.178 -0.503) 1.568 6.425 ( 0.806 -0.378 1.124) 1.434 6.428 ( 0.364 -0.668 0.983) 1.243 6.562 ( -0.192 1.133 0.919) 1.471 6.579 ( -0.045 -0.539 0.079) 0.547 6.710 ( 0.596 0.269 0.430) 0.783 6.726 ( 0.790 -1.369 -0.321) 1.612 6.777 ( -0.078 0.921 0.396) 1.006 6.798 ( -0.064 -1.161 -0.366) 1.219 6.878 ( 1.198 0.566 1.050) 1.691 6.890 ( 1.109 -0.673 0.543) 1.406 6.945 ( -0.160 0.399 -0.616) 0.751 6.949 ( -0.318 -0.024 -0.728) 0.795 ======================= Grid point 121 (47/60) ======================= q-point: ( 0.33 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 4.636 1.992 5.148) 7.209 0.832 ( 3.615 -1.034 3.569) 5.184 1.003 ( 5.839 2.990 1.816) 6.807 1.037 ( -1.089 -2.435 0.108) 2.669 1.042 ( -3.467 -1.551 -0.697) 3.861 1.075 ( 3.835 -1.699 -0.708) 4.254 1.114 ( 1.883 1.643 -0.449) 2.539 1.133 ( 3.390 -0.590 -1.650) 3.816 1.220 ( 0.187 2.743 0.708) 2.839 1.274 ( 1.022 1.164 -1.876) 2.433 1.340 ( -1.824 -0.702 2.407) 3.101 1.402 ( -3.552 -4.256 -0.231) 5.548 1.475 ( -1.086 3.413 0.343) 3.598 1.492 ( -0.980 2.700 0.180) 2.878 1.529 ( -1.256 -0.887 1.619) 2.233 1.562 ( -1.452 -3.334 -0.425) 3.661 1.877 ( 6.481 0.986 1.135) 6.653 1.900 ( 4.986 -0.346 0.608) 5.035 1.913 ( 3.201 2.110 -0.168) 3.838 1.946 ( 3.007 -0.397 -0.872) 3.156 2.100 ( 2.573 4.582 1.825) 5.562 2.140 ( 1.184 4.818 -0.403) 4.978 2.186 ( 1.411 -3.298 1.861) 4.041 2.234 ( 0.268 -4.310 -0.331) 4.330 2.320 ( 4.046 3.537 0.750) 5.426 2.369 ( 4.809 -0.592 -2.088) 5.276 2.401 ( 3.916 2.394 3.611) 5.840 2.471 ( 0.484 -1.415 2.308) 2.751 2.476 ( 4.405 1.756 1.772) 5.062 2.560 ( 0.778 -4.560 -0.205) 4.630 2.592 ( 1.005 0.903 -3.566) 3.813 2.631 ( 2.844 -3.199 -3.385) 5.457 3.016 ( 3.897 4.252 4.550) 7.346 3.126 ( 4.131 -5.774 4.319) 8.310 3.171 ( 2.909 4.071 -3.390) 6.044 3.227 ( 1.228 -1.202 -0.871) 1.927 3.296 ( -3.541 2.325 -0.060) 4.236 3.315 ( -1.690 -0.446 -0.792) 1.919 3.466 ( 1.298 -1.754 0.666) 2.281 3.505 ( 0.247 -4.706 -1.701) 5.010 3.707 ( -8.563 6.295 1.320) 10.710 3.749 ( -9.217 5.986 -1.148) 11.050 3.866 ( -7.989 -8.004 1.114) 11.364 3.898 ( -8.851 -7.583 -0.854) 11.686 4.222 ( 1.697 5.931 1.917) 6.460 4.269 ( 0.573 2.895 -0.200) 2.958 4.398 ( -2.977 -2.519 0.512) 3.933 4.431 ( -3.251 -4.480 -1.160) 5.656 4.701 ( 0.651 1.809 2.451) 3.115 4.734 ( 0.516 -1.232 1.789) 2.233 4.780 ( -2.604 1.795 0.132) 3.165 4.813 ( -2.869 -1.495 1.087) 3.413 4.895 ( 1.576 1.940 -2.881) 3.814 4.926 ( 1.757 -1.327 -2.177) 3.096 4.957 ( -0.103 2.554 -2.134) 3.330 4.997 ( -0.915 -1.487 -3.527) 3.936 5.249 ( 1.363 4.612 -0.424) 4.828 5.280 ( -0.125 2.380 -1.982) 3.100 5.385 ( -1.443 -3.474 0.507) 3.796 5.394 ( -1.724 -3.423 0.150) 3.835 5.647 ( 3.652 1.866 0.662) 4.155 5.685 ( 3.023 -1.829 -1.265) 3.753 5.757 ( -1.279 0.997 -0.231) 1.638 5.772 ( -0.963 -0.525 -0.943) 1.447 5.999 ( 0.481 3.133 0.119) 3.171 6.023 ( -0.224 2.754 -1.095) 2.972 6.051 ( 0.138 -1.832 -0.259) 1.855 6.067 ( -0.335 -1.679 -0.997) 1.981 6.231 ( 0.571 2.788 0.497) 2.889 6.249 ( 0.189 1.399 -0.374) 1.461 6.333 ( -1.849 -1.690 0.257) 2.518 6.340 ( -1.931 -2.079 -0.091) 2.839 6.454 ( 1.974 0.135 0.870) 2.161 6.460 ( 2.337 -0.589 0.621) 2.489 6.544 ( -1.514 0.817 1.018) 1.999 6.563 ( -1.633 -1.013 0.214) 1.934 6.734 ( 1.573 0.057 0.731) 1.735 6.749 ( 1.285 -1.380 0.089) 1.888 6.779 ( 0.026 0.053 0.118) 0.132 6.793 ( -0.494 -1.312 -0.192) 1.415 6.905 ( 1.173 0.946 0.394) 1.557 6.913 ( 1.031 0.151 -0.000) 1.042 6.938 ( -0.417 0.544 -0.478) 0.836 6.944 ( -0.225 -0.027 -0.782) 0.815 ======================= Grid point 122 (48/60) ======================= q-point: (-0.50 0.40 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -1.258 3.900 2.127) 4.618 0.889 ( 1.258 3.900 2.127) 4.618 0.980 ( -0.488 -4.687 1.806) 5.046 0.980 ( 0.488 -4.687 1.806) 5.046 1.100 ( -2.982 3.374 1.190) 4.658 1.100 ( 2.982 3.374 1.190) 4.658 1.158 ( -2.507 -2.739 -0.073) 3.714 1.158 ( 2.507 -2.739 -0.073) 3.714 1.242 ( -2.668 5.086 -1.332) 5.895 1.242 ( 2.668 5.086 -1.332) 5.895 1.348 ( -1.431 -4.690 -0.115) 4.905 1.348 ( 1.431 -4.690 -0.115) 4.905 1.476 ( -0.832 2.525 0.147) 2.663 1.476 ( 0.832 2.525 0.147) 2.663 1.524 ( -1.426 -2.687 0.363) 3.064 1.524 ( 1.426 -2.687 0.363) 3.064 1.930 ( -0.454 3.093 1.571) 3.498 1.930 ( 0.454 3.093 1.571) 3.498 1.972 ( -0.859 -1.076 0.598) 1.501 1.972 ( 0.859 -1.076 0.598) 1.501 2.147 ( -0.845 3.641 0.163) 3.741 2.147 ( 0.845 3.641 0.163) 3.741 2.220 ( -1.436 -3.728 0.088) 3.996 2.220 ( 1.436 -3.728 0.088) 3.996 2.406 ( -3.500 2.700 1.608) 4.704 2.406 ( 3.500 2.700 1.608) 4.704 2.446 ( -2.027 -0.543 -0.806) 2.248 2.446 ( 2.027 -0.543 -0.806) 2.248 2.577 ( -2.300 0.050 -0.607) 2.380 2.577 ( 2.300 0.050 -0.607) 2.380 2.620 ( -3.803 -4.164 -0.145) 5.641 2.620 ( 3.803 -4.164 -0.145) 5.641 3.165 ( -6.176 4.414 0.900) 7.644 3.165 ( 6.176 4.414 0.900) 7.644 3.202 ( -0.531 1.153 -0.198) 1.285 3.202 ( 0.531 1.153 -0.198) 1.285 3.330 ( -2.619 2.553 0.234) 3.665 3.330 ( 2.619 2.553 0.234) 3.665 3.421 ( -4.785 -5.751 0.680) 7.513 3.421 ( 4.785 -5.751 0.680) 7.513 3.619 ( -1.795 5.401 -0.054) 5.692 3.619 ( 1.795 5.401 -0.054) 5.692 3.785 ( -1.050 -9.655 -0.470) 9.724 3.785 ( 1.050 -9.655 -0.470) 9.724 4.264 ( -1.611 6.490 0.096) 6.688 4.264 ( 1.611 6.490 0.096) 6.688 4.375 ( -1.338 -5.456 0.763) 5.669 4.375 ( 1.338 -5.456 0.763) 5.669 4.729 ( -1.940 1.727 1.872) 3.202 4.729 ( 1.940 1.727 1.872) 3.202 4.759 ( -1.907 -1.166 2.219) 3.149 4.759 ( 1.907 -1.166 2.219) 3.149 4.935 ( -1.793 2.058 -3.768) 4.653 4.935 ( 1.793 2.058 -3.768) 4.653 4.966 ( -1.866 -1.218 -3.649) 4.276 4.966 ( 1.866 -1.218 -3.649) 4.276 5.275 ( -0.794 4.747 -0.774) 4.875 5.275 ( 0.794 4.747 -0.774) 4.875 5.367 ( -0.290 -4.576 0.232) 4.591 5.367 ( 0.290 -4.576 0.232) 4.591 5.716 ( -2.596 1.349 0.175) 2.931 5.716 ( 2.596 1.349 0.175) 2.931 5.741 ( -2.042 -1.201 -1.067) 2.598 5.741 ( 2.042 -1.201 -1.067) 2.598 6.013 ( -0.698 2.956 -0.340) 3.056 6.013 ( 0.698 2.956 -0.340) 3.056 6.058 ( -0.442 -1.520 -0.536) 1.672 6.058 ( 0.442 -1.520 -0.536) 1.672 6.246 ( -0.638 3.431 0.196) 3.495 6.246 ( 0.638 3.431 0.196) 3.495 6.312 ( -0.345 -3.373 0.011) 3.390 6.312 ( 0.345 -3.373 0.011) 3.390 6.501 ( -1.959 0.582 1.093) 2.318 6.501 ( 1.959 0.582 1.093) 2.318 6.517 ( -2.294 -1.017 0.372) 2.536 6.517 ( 2.294 -1.017 0.372) 2.536 6.764 ( -0.848 -0.079 0.475) 0.975 6.764 ( 0.848 -0.079 0.475) 0.975 6.778 ( -0.696 -1.402 -0.045) 1.566 6.778 ( 0.696 -1.402 -0.045) 1.566 6.923 ( -0.458 1.188 -0.049) 1.275 6.923 ( 0.458 1.188 -0.049) 1.275 6.936 ( -0.481 -0.141 -0.613) 0.792 6.936 ( 0.481 -0.141 -0.613) 0.792 ======================= Grid point 140 (49/60) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 0.000 0.000 -6.576) 6.576 0.849 ( 0.000 0.000 6.576) 6.576 0.888 ( 0.000 0.000 -7.148) 7.148 0.888 ( 0.000 0.000 7.148) 7.148 1.013 ( 0.000 0.000 -2.958) 2.958 1.013 ( 0.000 0.000 2.958) 2.958 1.223 ( 0.000 0.000 -1.258) 1.258 1.223 ( 0.000 0.000 1.258) 1.258 1.248 ( 0.000 0.000 -0.802) 0.802 1.248 ( 0.000 0.000 0.802) 0.802 1.349 ( 0.000 0.000 -4.456) 4.456 1.349 ( 0.000 0.000 4.456) 4.456 1.387 ( 0.000 0.000 -3.541) 3.541 1.387 ( 0.000 0.000 3.541) 3.541 1.520 ( 0.000 0.000 -0.210) 0.210 1.520 ( 0.000 0.000 0.210) 0.210 1.561 ( 0.000 0.000 -1.195) 1.195 1.561 ( 0.000 0.000 1.195) 1.195 1.813 ( 0.000 0.000 -0.810) 0.810 1.813 ( 0.000 0.000 0.810) 0.810 1.837 ( 0.000 0.000 -6.481) 6.481 1.837 ( 0.000 0.000 6.481) 6.481 2.250 ( 0.000 0.000 -4.533) 4.533 2.250 ( 0.000 0.000 4.533) 4.533 2.297 ( 0.000 0.000 -1.669) 1.669 2.297 ( 0.000 0.000 1.669) 1.669 2.376 ( 0.000 0.000 -9.912) 9.912 2.376 ( 0.000 0.000 9.912) 9.912 2.433 ( 0.000 0.000 -1.968) 1.968 2.433 ( 0.000 0.000 1.968) 1.968 2.668 ( 0.000 0.000 -0.703) 0.703 2.668 ( 0.000 0.000 0.703) 0.703 3.130 ( 0.000 0.000 -0.775) 0.775 3.130 ( 0.000 0.000 0.775) 0.775 3.171 ( 0.000 0.000 -2.718) 2.718 3.171 ( 0.000 0.000 2.718) 2.718 3.284 ( 0.000 0.000 -1.015) 1.015 3.284 ( 0.000 0.000 1.015) 1.015 3.721 ( 0.000 0.000 -0.793) 0.793 3.721 ( 0.000 0.000 0.793) 0.793 3.867 ( 0.000 0.000 -7.671) 7.671 3.867 ( 0.000 0.000 7.671) 7.671 3.943 ( 0.000 0.000 -1.565) 1.565 3.943 ( 0.000 0.000 1.565) 1.565 4.248 ( 0.000 0.000 -0.634) 0.634 4.248 ( 0.000 0.000 0.634) 0.634 4.652 ( 0.000 0.000 -5.284) 5.284 4.652 ( 0.000 0.000 5.284) 5.284 4.653 ( 0.000 0.000 -3.031) 3.031 4.653 ( 0.000 0.000 3.031) 3.031 4.801 ( 0.000 0.000 -1.079) 1.079 4.801 ( 0.000 0.000 1.079) 1.079 4.895 ( 0.000 0.000 -1.358) 1.358 4.895 ( 0.000 0.000 1.358) 1.358 5.020 ( 0.000 0.000 -5.202) 5.202 5.020 ( 0.000 0.000 5.202) 5.202 5.127 ( 0.000 0.000 -3.643) 3.643 5.127 ( 0.000 0.000 3.643) 3.643 5.544 ( 0.000 0.000 -4.188) 4.188 5.544 ( 0.000 0.000 4.188) 4.188 5.556 ( 0.000 0.000 -0.194) 0.194 5.556 ( 0.000 0.000 0.194) 0.194 5.758 ( 0.000 0.000 -1.097) 1.097 5.758 ( 0.000 0.000 1.097) 1.097 5.936 ( 0.000 0.000 -1.218) 1.218 5.936 ( 0.000 0.000 1.218) 1.218 6.091 ( 0.000 0.000 -1.494) 1.494 6.091 ( 0.000 0.000 1.494) 1.494 6.187 ( 0.000 0.000 -0.963) 0.963 6.187 ( 0.000 0.000 0.963) 0.963 6.415 ( 0.000 0.000 -0.402) 0.402 6.415 ( 0.000 0.000 0.402) 0.402 6.450 ( 0.000 0.000 -0.536) 0.536 6.450 ( 0.000 0.000 0.536) 0.536 6.539 ( 0.000 0.000 -1.096) 1.096 6.539 ( 0.000 0.000 1.096) 1.096 6.748 ( 0.000 0.000 -0.500) 0.500 6.748 ( 0.000 0.000 0.500) 0.500 6.764 ( 0.000 0.000 -1.645) 1.645 6.764 ( 0.000 0.000 1.645) 1.645 6.904 ( 0.000 0.000 -1.366) 1.366 6.904 ( 0.000 0.000 1.366) 1.366 6.938 ( 0.000 0.000 -1.049) 1.049 6.938 ( 0.000 0.000 1.049) 1.049 ======================= Grid point 142 (50/60) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 0.782 0.000 -5.656) 5.709 0.856 ( 0.782 0.000 5.656) 5.709 0.897 ( -0.436 0.000 -7.004) 7.017 0.897 ( -0.436 0.000 7.004) 7.017 1.017 ( 1.900 0.000 -1.556) 2.456 1.017 ( 1.900 0.000 1.556) 2.456 1.205 ( -1.525 0.000 -1.337) 2.028 1.205 ( -1.525 0.000 1.337) 2.028 1.280 ( 1.877 0.000 -0.562) 1.959 1.280 ( 1.877 0.000 0.562) 1.959 1.323 ( -2.721 0.000 -3.733) 4.620 1.323 ( -2.721 0.000 3.733) 4.620 1.406 ( 3.332 0.000 -3.151) 4.586 1.406 ( 3.332 0.000 3.151) 4.586 1.576 ( 5.751 0.000 -1.026) 5.842 1.576 ( 5.751 0.000 1.026) 5.842 1.716 ( 7.776 0.000 -0.757) 7.813 1.716 ( 7.776 0.000 0.757) 7.813 1.851 ( 4.667 0.000 -1.685) 4.962 1.851 ( 4.667 0.000 1.685) 4.962 1.851 ( 2.239 0.000 -6.612) 6.981 1.851 ( 2.239 0.000 6.612) 6.981 2.248 ( 0.813 0.000 -2.220) 2.364 2.248 ( 0.813 0.000 2.220) 2.364 2.286 ( -0.700 0.000 -1.690) 1.830 2.286 ( -0.700 0.000 1.690) 1.830 2.412 ( 3.273 0.000 -5.015) 5.989 2.412 ( 3.273 0.000 5.015) 5.989 2.436 ( 0.227 0.000 -1.941) 1.955 2.436 ( 0.227 0.000 1.941) 1.955 2.673 ( 0.570 0.000 -1.079) 1.220 2.673 ( 0.570 0.000 1.079) 1.220 3.132 ( 0.131 0.000 -1.208) 1.215 3.132 ( 0.131 0.000 1.208) 1.215 3.145 ( -2.534 0.000 -2.458) 3.530 3.145 ( -2.534 0.000 2.458) 3.530 3.286 ( 0.165 0.000 -1.316) 1.326 3.286 ( 0.165 0.000 1.316) 1.326 3.692 ( -3.424 0.000 -1.236) 3.640 3.692 ( -3.424 0.000 1.236) 3.640 3.859 ( -0.637 0.000 -6.801) 6.830 3.859 ( -0.637 0.000 6.801) 6.830 3.920 ( -1.567 0.000 -0.725) 1.726 3.920 ( -1.567 0.000 0.725) 1.726 4.189 ( -4.748 0.000 -1.246) 4.909 4.189 ( -4.748 0.000 1.246) 4.909 4.643 ( -0.966 0.000 -4.737) 4.834 4.643 ( -0.966 0.000 4.737) 4.834 4.682 ( 2.251 0.000 -3.079) 3.815 4.682 ( 2.251 0.000 3.079) 3.815 4.770 ( -2.638 0.000 -1.430) 3.001 4.770 ( -2.638 0.000 1.430) 3.001 4.889 ( -0.626 0.000 -1.957) 2.055 4.889 ( -0.626 0.000 1.957) 2.055 4.996 ( -1.628 0.000 -4.583) 4.864 4.996 ( -1.628 0.000 4.583) 4.864 5.125 ( 0.024 0.000 -3.319) 3.319 5.125 ( 0.024 0.000 3.319) 3.319 5.538 ( -1.585 0.000 -0.128) 1.590 5.538 ( -1.585 0.000 0.128) 1.590 5.589 ( 3.616 0.000 -3.810) 5.252 5.589 ( 3.616 0.000 3.810) 5.252 5.759 ( 0.028 0.000 -1.113) 1.113 5.759 ( 0.028 0.000 1.113) 1.113 5.932 ( -0.306 0.000 -1.048) 1.092 5.932 ( -0.306 0.000 1.048) 1.092 6.083 ( -0.648 0.000 -1.491) 1.626 6.083 ( -0.648 0.000 1.491) 1.626 6.182 ( -0.471 0.000 -1.312) 1.394 6.182 ( -0.471 0.000 1.312) 1.394 6.425 ( 1.136 0.000 -0.715) 1.342 6.425 ( 1.136 0.000 0.715) 1.342 6.433 ( -1.349 0.000 -0.463) 1.426 6.433 ( -1.349 0.000 0.463) 1.426 6.553 ( 0.944 0.000 -0.773) 1.220 6.553 ( 0.944 0.000 0.773) 1.220 6.758 ( 0.958 0.000 -0.955) 1.352 6.758 ( 0.958 0.000 0.955) 1.352 6.785 ( 1.791 0.000 -1.890) 2.604 6.785 ( 1.791 0.000 1.890) 2.604 6.902 ( -0.195 0.000 -1.662) 1.673 6.902 ( -0.195 0.000 1.662) 1.673 6.926 ( -1.067 0.000 -0.853) 1.366 6.926 ( -1.067 0.000 0.853) 1.366 ======================= Grid point 144 (51/60) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( -1.041 0.000 -5.898) 5.989 0.872 ( -1.041 0.000 5.898) 5.989 0.878 ( 1.044 0.000 -3.229) 3.394 0.878 ( 1.044 0.000 3.229) 3.394 1.095 ( 4.358 0.000 -0.084) 4.359 1.095 ( 4.358 0.000 0.084) 4.359 1.171 ( -1.418 0.000 -2.616) 2.976 1.171 ( -1.418 0.000 2.616) 2.976 1.282 ( -1.667 0.000 -3.403) 3.790 1.282 ( -1.667 0.000 3.403) 3.790 1.321 ( 2.103 0.000 -2.005) 2.906 1.321 ( 2.103 0.000 2.005) 2.906 1.432 ( -0.373 0.000 -0.283) 0.469 1.432 ( -0.373 0.000 0.283) 0.469 1.670 ( 1.661 0.000 -1.480) 2.225 1.670 ( 1.661 0.000 1.480) 2.225 1.794 ( 1.521 0.000 -1.474) 2.118 1.794 ( 1.521 0.000 1.474) 2.118 1.952 ( 2.193 0.000 -1.863) 2.877 1.952 ( 2.193 0.000 1.863) 2.877 1.973 ( 7.501 0.000 -2.374) 7.868 1.973 ( 7.501 0.000 2.374) 7.868 2.296 ( 2.672 0.000 -1.564) 3.097 2.296 ( 2.672 0.000 1.564) 3.097 2.311 ( 3.780 0.000 -2.381) 4.467 2.311 ( 3.780 0.000 2.381) 4.467 2.435 ( -0.533 0.000 -2.073) 2.140 2.435 ( -0.533 0.000 2.073) 2.140 2.523 ( 6.637 0.000 -0.577) 6.662 2.523 ( 6.637 0.000 0.577) 6.662 2.708 ( 3.980 0.000 -3.554) 5.336 2.708 ( 3.980 0.000 3.554) 5.336 3.069 ( -4.207 0.000 -1.515) 4.471 3.069 ( -4.207 0.000 1.515) 4.471 3.122 ( -1.661 0.000 -1.784) 2.437 3.122 ( -1.661 0.000 1.784) 2.437 3.292 ( 0.435 0.000 -1.825) 1.876 3.292 ( 0.435 0.000 1.825) 1.876 3.556 ( -8.640 0.000 -3.690) 9.395 3.556 ( -8.640 0.000 3.690) 9.395 3.845 ( -0.575 0.000 -4.150) 4.190 3.845 ( -0.575 0.000 4.150) 4.190 3.917 ( 1.705 0.000 -1.496) 2.269 3.917 ( 1.705 0.000 1.496) 2.269 4.082 ( -5.065 0.000 -1.414) 5.259 4.082 ( -5.065 0.000 1.414) 5.259 4.601 ( -2.812 0.000 -2.864) 4.014 4.601 ( -2.812 0.000 2.864) 4.014 4.722 ( -1.341 0.000 -1.553) 2.052 4.722 ( -1.341 0.000 1.553) 2.052 4.731 ( 2.204 0.000 -2.998) 3.721 4.731 ( 2.204 0.000 2.998) 3.721 4.865 ( -1.606 0.000 -2.397) 2.886 4.865 ( -1.606 0.000 2.397) 2.886 4.971 ( -0.710 0.000 -2.561) 2.657 4.971 ( -0.710 0.000 2.561) 2.657 5.132 ( 0.568 0.000 -1.956) 2.036 5.132 ( 0.568 0.000 1.956) 2.036 5.498 ( -1.815 0.000 -0.166) 1.822 5.498 ( -1.815 0.000 0.166) 1.822 5.669 ( 3.514 0.000 -2.964) 4.597 5.669 ( 3.514 0.000 2.964) 4.597 5.755 ( -0.569 0.000 -1.410) 1.520 5.755 ( -0.569 0.000 1.410) 1.520 5.927 ( -0.137 0.000 -0.632) 0.646 5.927 ( -0.137 0.000 0.632) 0.646 6.069 ( -0.566 0.000 -1.132) 1.265 6.069 ( -0.566 0.000 1.132) 1.265 6.170 ( -0.589 0.000 -1.063) 1.216 6.170 ( -0.589 0.000 1.063) 1.216 6.404 ( -1.140 0.000 -0.284) 1.175 6.404 ( -1.140 0.000 0.284) 1.175 6.465 ( 2.501 0.000 -1.350) 2.842 6.465 ( 2.501 0.000 1.350) 2.842 6.558 ( -0.720 0.000 -1.504) 1.667 6.558 ( -0.720 0.000 1.504) 1.667 6.786 ( 1.463 0.000 -1.240) 1.918 6.786 ( 1.463 0.000 1.240) 1.918 6.826 ( 1.812 0.000 -2.082) 2.760 6.826 ( 1.812 0.000 2.082) 2.760 6.895 ( -0.448 0.000 -1.954) 2.005 6.895 ( -0.448 0.000 1.954) 2.005 6.899 ( -1.261 0.000 -0.488) 1.352 6.899 ( -1.261 0.000 0.488) 1.352 ======================= Grid point 146 (52/60) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( -0.000 0.000 0.000) 0.000 0.862 ( -0.000 0.000 0.000) 0.000 0.890 ( 0.000 0.000 0.000) 0.000 0.890 ( 0.000 0.000 0.000) 0.000 1.147 ( -0.000 0.000 -0.000) 0.000 1.147 ( 0.000 0.000 0.000) 0.000 1.164 ( 0.000 0.000 -0.000) 0.000 1.164 ( 0.000 0.000 0.000) 0.000 1.253 ( -0.000 0.000 -0.000) 0.000 1.253 ( 0.000 0.000 0.000) 0.000 1.354 ( 0.000 0.000 -0.000) 0.000 1.354 ( 0.000 0.000 0.000) 0.000 1.417 ( 0.000 0.000 -0.000) 0.000 1.417 ( 0.000 0.000 0.000) 0.000 1.681 ( 0.000 0.000 0.000) 0.000 1.681 ( 0.000 0.000 0.000) 0.000 1.809 ( 0.000 0.000 0.000) 0.000 1.809 ( 0.000 0.000 0.000) 0.000 1.965 ( 0.000 0.000 0.000) 0.000 1.965 ( 0.000 0.000 0.000) 0.000 2.053 ( 0.000 0.000 -0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.374 ( 0.000 0.000 -0.000) 0.000 2.374 ( 0.000 0.000 0.000) 0.000 2.408 ( -0.000 0.000 0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.821 ( -0.000 0.000 0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 3.011 ( 0.000 0.000 0.000) 0.000 3.011 ( 0.000 0.000 0.000) 0.000 3.070 ( 0.000 0.000 -0.000) 0.000 3.070 ( 0.000 0.000 0.000) 0.000 3.303 ( 0.000 0.000 -0.000) 0.000 3.303 ( 0.000 0.000 0.000) 0.000 3.433 ( 0.000 0.000 -0.000) 0.000 3.433 ( 0.000 0.000 0.000) 0.000 3.839 ( 0.000 0.000 0.000) 0.000 3.839 ( 0.000 0.000 0.000) 0.000 3.978 ( -0.000 0.000 -0.000) 0.000 3.978 ( 0.000 0.000 0.000) 0.000 3.987 ( 0.000 0.000 -0.000) 0.000 3.987 ( 0.000 0.000 0.000) 0.000 4.564 ( 0.000 0.000 -0.000) 0.000 4.564 ( 0.000 0.000 0.000) 0.000 4.710 ( 0.000 0.000 0.000) 0.000 4.710 ( 0.000 0.000 0.000) 0.000 4.761 ( -0.000 0.000 -0.000) 0.000 4.761 ( 0.000 0.000 0.000) 0.000 4.839 ( 0.000 0.000 0.000) 0.000 4.839 ( 0.000 0.000 0.000) 0.000 4.964 ( 0.000 0.000 0.000) 0.000 4.964 ( 0.000 0.000 0.000) 0.000 5.140 ( 0.000 0.000 0.000) 0.000 5.140 ( 0.000 0.000 0.000) 0.000 5.477 ( 0.000 0.000 0.000) 0.000 5.477 ( 0.000 0.000 0.000) 0.000 5.722 ( 0.000 0.000 -0.000) 0.000 5.722 ( 0.000 0.000 0.000) 0.000 5.734 ( -0.000 0.000 -0.000) 0.000 5.734 ( 0.000 0.000 0.000) 0.000 5.926 ( 0.000 0.000 0.000) 0.000 5.926 ( 0.000 0.000 0.000) 0.000 6.063 ( 0.000 0.000 0.000) 0.000 6.063 ( 0.000 0.000 0.000) 0.000 6.163 ( 0.000 0.000 0.000) 0.000 6.163 ( 0.000 0.000 0.000) 0.000 6.392 ( 0.000 0.000 0.000) 0.000 6.392 ( 0.000 0.000 0.000) 0.000 6.514 ( -0.000 0.000 -0.000) 0.000 6.514 ( 0.000 0.000 0.000) 0.000 6.529 ( 0.000 0.000 -0.000) 0.000 6.529 ( 0.000 0.000 0.000) 0.000 6.805 ( 0.000 0.000 0.000) 0.000 6.805 ( 0.000 0.000 0.000) 0.000 6.849 ( 0.000 0.000 -0.000) 0.000 6.849 ( 0.000 0.000 0.000) 0.000 6.883 ( 0.000 0.000 0.000) 0.000 6.883 ( 0.000 0.000 0.000) 0.000 6.888 ( -0.000 0.000 0.000) 0.000 6.888 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 154 (53/60) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 0.000 -2.890 -0.335) 2.910 0.773 ( 0.000 -2.890 0.335) 2.910 0.954 ( 0.000 -0.561 -1.400) 1.508 0.954 ( 0.000 -0.561 1.400) 1.508 1.033 ( 0.000 0.108 -0.097) 0.145 1.033 ( 0.000 0.108 0.097) 0.145 1.125 ( 0.000 -1.433 -0.139) 1.439 1.125 ( 0.000 -1.433 0.139) 1.439 1.168 ( 0.000 -4.754 -0.401) 4.771 1.168 ( 0.000 -4.754 0.401) 4.771 1.410 ( 0.000 3.924 -2.154) 4.476 1.410 ( 0.000 3.924 2.154) 4.476 1.488 ( 0.000 4.036 -0.467) 4.063 1.488 ( 0.000 4.036 0.467) 4.063 1.534 ( 0.000 1.113 -1.175) 1.618 1.534 ( 0.000 1.113 1.175) 1.618 1.590 ( 0.000 2.756 -0.012) 2.756 1.590 ( 0.000 2.756 0.012) 2.756 1.828 ( 0.000 0.635 -2.303) 2.389 1.828 ( 0.000 0.635 2.303) 2.389 1.867 ( 0.000 4.982 -3.283) 5.966 1.867 ( 0.000 4.982 3.283) 5.966 2.248 ( 0.000 -1.214 -2.144) 2.464 2.248 ( 0.000 -1.214 2.144) 2.464 2.280 ( 0.000 -0.756 -0.161) 0.773 2.280 ( 0.000 -0.756 0.161) 0.773 2.356 ( 0.000 -2.085 -6.171) 6.514 2.356 ( 0.000 -2.085 6.171) 6.514 2.463 ( 0.000 2.733 -4.913) 5.622 2.463 ( 0.000 2.733 4.913) 5.622 2.641 ( 0.000 -2.465 -1.453) 2.861 2.641 ( 0.000 -2.465 1.453) 2.861 3.060 ( 0.000 -2.936 -1.432) 3.267 3.060 ( 0.000 -2.936 1.432) 3.267 3.248 ( 0.000 -1.510 -0.705) 1.666 3.248 ( 0.000 -1.510 0.705) 1.666 3.275 ( 0.000 3.823 -1.934) 4.284 3.275 ( 0.000 3.823 1.934) 4.284 3.575 ( 0.000 -9.460 -3.636) 10.135 3.575 ( 0.000 -9.460 3.636) 10.135 3.887 ( 0.000 1.122 -1.843) 2.158 3.887 ( 0.000 1.122 1.843) 2.158 4.057 ( 0.000 7.173 -3.845) 8.138 4.057 ( 0.000 7.173 3.845) 8.138 4.250 ( 0.000 0.601 -0.364) 0.703 4.250 ( 0.000 0.601 0.364) 0.703 4.577 ( 0.000 -4.626 -0.209) 4.631 4.577 ( 0.000 -4.626 0.209) 4.631 4.687 ( 0.000 0.972 -1.305) 1.627 4.687 ( 0.000 0.972 1.305) 1.627 4.811 ( 0.000 0.654 -1.096) 1.277 4.811 ( 0.000 0.654 1.096) 1.277 4.904 ( 0.000 0.862 -1.374) 1.622 4.904 ( 0.000 0.862 1.374) 1.622 4.986 ( 0.000 -1.963 -3.693) 4.182 4.986 ( 0.000 -1.963 3.693) 4.182 5.181 ( 0.000 4.024 -4.024) 5.691 5.181 ( 0.000 4.024 4.024) 5.691 5.490 ( 0.000 -3.950 -1.646) 4.280 5.490 ( 0.000 -3.950 1.646) 4.280 5.573 ( 0.000 0.465 -2.362) 2.408 5.573 ( 0.000 0.465 2.362) 2.408 5.767 ( 0.000 0.835 -0.876) 1.210 5.767 ( 0.000 0.835 0.876) 1.210 5.956 ( 0.000 1.981 -1.163) 2.297 5.956 ( 0.000 1.981 1.163) 2.297 6.083 ( 0.000 -0.930 -0.908) 1.299 6.083 ( 0.000 -0.930 0.908) 1.299 6.201 ( 0.000 1.313 -0.825) 1.550 6.201 ( 0.000 1.313 0.825) 1.550 6.395 ( 0.000 -1.474 -0.223) 1.491 6.395 ( 0.000 -1.474 0.223) 1.491 6.448 ( 0.000 -0.418 -0.663) 0.784 6.448 ( 0.000 -0.418 0.663) 0.784 6.555 ( 0.000 1.350 -1.029) 1.697 6.555 ( 0.000 1.350 1.029) 1.697 6.724 ( 0.000 -1.387 -0.827) 1.615 6.724 ( 0.000 -1.387 0.827) 1.615 6.780 ( 0.000 0.810 -1.096) 1.363 6.780 ( 0.000 0.810 1.096) 1.363 6.897 ( 0.000 -0.733 -1.041) 1.273 6.897 ( 0.000 -0.733 1.041) 1.273 6.939 ( 0.000 0.137 -0.771) 0.783 6.939 ( 0.000 0.137 0.771) 0.783 ======================= Grid point 156 (54/60) ======================= q-point: ( 0.17 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 2.461 -1.557 -0.979) 3.073 0.810 ( 2.461 -1.557 0.979) 3.073 0.942 ( -0.064 0.852 -2.290) 2.445 0.942 ( -0.064 0.852 2.290) 2.445 1.045 ( 1.054 1.632 -0.597) 2.032 1.045 ( 1.054 1.632 0.597) 2.032 1.148 ( 0.668 -5.019 -1.019) 5.165 1.148 ( 0.668 -5.019 1.019) 5.165 1.186 ( 1.884 -2.033 -0.432) 2.805 1.186 ( 1.884 -2.033 0.432) 2.805 1.418 ( -1.313 3.441 -2.721) 4.579 1.418 ( -1.313 3.441 2.721) 4.579 1.445 ( -0.047 3.869 -1.294) 4.080 1.445 ( -0.047 3.869 1.294) 4.080 1.576 ( 4.028 0.037 -0.569) 4.068 1.576 ( 4.028 0.037 0.569) 4.068 1.715 ( 7.253 -0.866 -2.649) 7.770 1.715 ( 7.253 -0.866 2.649) 7.770 1.844 ( 1.666 1.103 -0.507) 2.061 1.844 ( 1.666 1.103 0.507) 2.061 1.925 ( 5.691 6.177 -1.748) 8.578 1.925 ( 5.691 6.177 1.748) 8.578 2.252 ( 1.210 -0.260 -0.842) 1.497 2.252 ( 1.210 -0.260 0.842) 1.497 2.273 ( -0.490 -1.038 -1.826) 2.157 2.273 ( -0.490 -1.038 1.826) 2.157 2.391 ( 3.089 -1.215 -4.293) 5.426 2.391 ( 3.089 -1.215 4.293) 5.426 2.467 ( 0.631 2.204 -4.346) 4.914 2.467 ( 0.631 2.204 4.346) 4.914 2.639 ( 0.006 -3.115 -1.008) 3.274 2.639 ( 0.006 -3.115 1.008) 3.274 3.056 ( -0.395 -2.481 -2.017) 3.222 3.056 ( -0.395 -2.481 2.017) 3.222 3.236 ( -1.210 1.240 -0.653) 1.852 3.236 ( -1.210 1.240 0.653) 1.852 3.278 ( 0.273 1.605 -1.996) 2.576 3.278 ( 0.273 1.605 1.996) 2.576 3.579 ( 0.358 -8.804 -2.708) 9.218 3.579 ( 0.358 -8.804 2.708) 9.218 3.827 ( -5.555 0.962 -0.992) 5.724 3.827 ( -5.555 0.962 0.992) 5.724 4.052 ( -0.889 5.846 -3.144) 6.697 4.052 ( -0.889 5.846 3.144) 6.697 4.188 ( -4.702 1.022 -1.353) 4.998 4.188 ( -4.702 1.022 1.353) 4.998 4.561 ( -1.574 -5.672 -1.376) 6.045 4.561 ( -1.574 -5.672 1.376) 6.045 4.708 ( 1.551 1.056 -1.856) 2.639 4.708 ( 1.551 1.056 1.856) 2.639 4.789 ( -1.432 0.906 -1.623) 2.346 4.789 ( -1.432 0.906 1.623) 2.346 4.905 ( -0.456 1.552 -1.808) 2.426 4.905 ( -0.456 1.552 1.808) 2.426 4.970 ( -1.089 -1.655 -3.590) 4.100 4.970 ( -1.089 -1.655 3.590) 4.100 5.173 ( -0.418 3.885 -3.309) 5.121 5.173 ( -0.418 3.885 3.309) 5.121 5.492 ( -0.502 -3.899 -0.541) 3.969 5.492 ( -0.502 -3.899 0.541) 3.969 5.597 ( 2.572 0.352 -2.948) 3.929 5.597 ( 2.572 0.352 2.948) 3.929 5.765 ( -0.214 0.589 -0.883) 1.082 5.765 ( -0.214 0.589 0.883) 1.082 5.953 ( -0.188 2.103 -1.037) 2.352 5.953 ( -0.188 2.103 1.037) 2.352 6.078 ( -0.382 -0.648 -0.990) 1.243 6.078 ( -0.382 -0.648 0.990) 1.243 6.200 ( -0.199 1.627 -1.159) 2.007 6.200 ( -0.199 1.627 1.159) 2.007 6.395 ( -0.235 -1.768 -0.559) 1.869 6.395 ( -0.235 -1.768 0.559) 1.869 6.445 ( 0.120 -0.002 -0.270) 0.295 6.445 ( 0.120 -0.002 0.270) 0.295 6.561 ( 0.382 0.783 -0.914) 1.262 6.561 ( 0.382 0.783 0.914) 1.262 6.739 ( 1.248 -1.422 -1.034) 2.156 6.739 ( 1.248 -1.422 1.034) 2.156 6.791 ( 0.852 0.127 -1.502) 1.731 6.791 ( 0.852 0.127 1.502) 1.731 6.897 ( 0.039 -0.339 -1.125) 1.176 6.897 ( 0.039 -0.339 1.125) 1.176 6.932 ( -0.592 0.470 -0.499) 0.906 6.932 ( -0.592 0.470 0.499) 0.906 ======================= Grid point 158 (55/60) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 1.426 -0.079 -1.704) 2.223 0.846 ( 1.426 -0.079 1.704) 2.223 0.954 ( 0.124 4.975 -4.152) 6.482 0.954 ( 0.124 4.975 4.152) 6.482 1.094 ( 3.715 -0.439 -0.863) 3.839 1.094 ( 3.715 -0.439 0.863) 3.839 1.149 ( -0.174 -3.586 -0.334) 3.606 1.149 ( -0.174 -3.586 0.334) 3.606 1.211 ( 0.008 -1.166 -0.537) 1.284 1.211 ( 0.008 -1.166 0.537) 1.284 1.405 ( 0.180 3.621 -2.187) 4.234 1.405 ( 0.180 3.621 2.187) 4.234 1.434 ( -1.189 0.426 -1.696) 2.115 1.434 ( -1.189 0.426 1.696) 2.115 1.618 ( -0.068 -3.980 -1.754) 4.350 1.618 ( -0.068 -3.980 1.754) 4.350 1.844 ( 2.834 3.875 -0.535) 4.831 1.844 ( 2.834 3.875 0.535) 4.831 1.922 ( 5.267 -1.186 -1.796) 5.690 1.922 ( 5.267 -1.186 1.796) 5.690 2.037 ( 3.936 4.488 -0.825) 6.027 2.037 ( 3.936 4.488 0.825) 6.027 2.274 ( 1.039 -1.952 -2.043) 3.011 2.274 ( 1.039 -1.952 2.043) 3.011 2.321 ( 4.666 0.610 -2.242) 5.212 2.321 ( 4.666 0.610 2.242) 5.212 2.436 ( 0.202 0.600 -0.788) 1.011 2.436 ( 0.202 0.600 0.788) 1.011 2.535 ( 5.127 0.628 -0.812) 5.229 2.535 ( 5.127 0.628 0.812) 5.229 2.660 ( 3.080 -4.417 -2.439) 5.912 2.660 ( 3.080 -4.417 2.439) 5.912 3.047 ( 0.117 0.386 -2.913) 2.940 3.047 ( 0.117 0.386 2.913) 2.940 3.194 ( -2.851 3.895 -1.061) 4.942 3.194 ( -2.851 3.895 1.061) 4.942 3.287 ( 0.684 -0.318 -2.152) 2.280 3.287 ( 0.684 -0.318 2.152) 2.280 3.561 ( -4.557 -1.043 -1.888) 5.042 3.561 ( -4.557 -1.043 1.888) 5.042 3.696 ( -3.740 -5.822 -1.602) 7.103 3.696 ( -3.740 -5.822 1.602) 7.103 3.992 ( -4.418 -2.297 -0.827) 5.048 3.992 ( -4.418 -2.297 0.827) 5.048 4.122 ( -1.051 6.708 -1.343) 6.921 4.122 ( -1.051 6.708 1.343) 6.921 4.518 ( -2.159 -6.086 -1.496) 6.629 4.518 ( -2.159 -6.086 1.496) 6.629 4.725 ( -0.145 0.968 -2.325) 2.523 4.725 ( -0.145 0.968 2.325) 2.523 4.783 ( 1.220 1.895 -3.547) 4.202 4.783 ( 1.220 1.895 3.547) 4.202 4.874 ( -2.256 1.306 -3.059) 4.019 4.874 ( -2.256 1.306 3.059) 4.019 4.955 ( -0.436 -1.205 -2.347) 2.674 4.955 ( -0.436 -1.205 2.347) 2.674 5.173 ( 0.379 3.724 -1.648) 4.090 5.173 ( 0.379 3.724 1.648) 4.090 5.466 ( -1.493 -3.167 -0.049) 3.502 5.466 ( -1.493 -3.167 0.049) 3.502 5.667 ( 3.397 -0.199 -2.484) 4.213 5.667 ( 3.397 -0.199 2.484) 4.213 5.755 ( -0.805 0.127 -1.124) 1.389 5.755 ( -0.805 0.127 1.124) 1.389 5.952 ( 0.053 2.392 -0.687) 2.490 5.952 ( 0.053 2.392 0.687) 2.490 6.069 ( -0.472 -0.167 -0.773) 0.921 6.069 ( -0.472 -0.167 0.773) 0.921 6.193 ( -0.315 2.213 -0.940) 2.425 6.193 ( -0.315 2.213 0.940) 2.425 6.379 ( -0.976 -2.153 -0.301) 2.383 6.379 ( -0.976 -2.153 0.301) 2.383 6.469 ( 2.102 0.082 -0.799) 2.250 6.469 ( 2.102 0.082 0.799) 2.250 6.558 ( -0.965 0.005 -1.289) 1.610 6.558 ( -0.965 0.005 1.289) 1.610 6.769 ( 1.435 -1.407 -1.088) 2.285 6.769 ( 1.435 -1.407 1.088) 2.285 6.808 ( 0.629 -1.449 -1.414) 2.120 6.808 ( 0.629 -1.449 1.414) 2.120 6.899 ( 0.165 0.712 -0.801) 1.085 6.899 ( 0.165 0.712 0.801) 1.085 6.919 ( -0.587 1.119 -0.434) 1.336 6.919 ( -0.587 1.119 0.434) 1.336 ======================= Grid point 160 (56/60) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( -0.000 1.114 -0.000) 1.114 0.870 ( -0.000 1.114 0.000) 1.114 0.946 ( 0.000 4.937 -0.000) 4.937 0.946 ( 0.000 4.937 0.000) 4.937 1.147 ( -0.000 -1.155 -0.000) 1.155 1.147 ( 0.000 -1.155 0.000) 1.155 1.160 ( 0.000 -0.423 -0.000) 0.423 1.160 ( 0.000 -0.423 0.000) 0.423 1.194 ( 0.000 -2.696 -0.000) 2.696 1.194 ( 0.000 -2.696 0.000) 2.696 1.411 ( -0.000 3.981 -0.000) 3.981 1.411 ( 0.000 3.981 0.000) 3.981 1.414 ( 0.000 -0.907 -0.000) 0.907 1.414 ( 0.000 -0.907 0.000) 0.907 1.612 ( 0.000 -5.210 0.000) 5.210 1.612 ( 0.000 -5.210 0.000) 5.210 1.870 ( 0.000 4.541 0.000) 4.541 1.870 ( 0.000 4.541 0.000) 4.541 1.968 ( 0.000 0.388 0.000) 0.388 1.968 ( 0.000 0.388 0.000) 0.388 2.085 ( 0.000 2.923 0.000) 2.923 2.085 ( 0.000 2.923 0.000) 2.923 2.296 ( 0.000 -3.798 0.000) 3.798 2.296 ( 0.000 -3.798 0.000) 3.798 2.408 ( -0.000 1.612 -0.000) 1.612 2.408 ( 0.000 1.612 0.000) 1.612 2.414 ( 0.000 0.648 -0.000) 0.648 2.414 ( 0.000 0.648 0.000) 0.648 2.582 ( 0.000 -0.906 0.000) 0.906 2.582 ( 0.000 -0.906 0.000) 0.906 2.728 ( -0.000 -6.532 0.000) 6.532 2.728 ( 0.000 -6.532 0.000) 6.532 3.100 ( -0.000 3.084 0.000) 3.084 3.100 ( -0.000 3.084 0.000) 3.084 3.112 ( 0.000 6.913 -0.000) 6.913 3.112 ( 0.000 6.913 0.000) 6.913 3.307 ( 0.000 0.491 -0.000) 0.491 3.307 ( 0.000 0.491 0.000) 0.491 3.447 ( 0.000 1.549 -0.000) 1.549 3.447 ( 0.000 1.549 0.000) 1.549 3.686 ( 0.000 -9.605 0.000) 9.605 3.686 ( 0.000 -9.605 0.000) 9.605 3.931 ( 0.000 -5.760 0.000) 5.760 3.931 ( 0.000 -5.760 0.000) 5.760 4.116 ( 0.000 8.679 0.000) 8.679 4.116 ( 0.000 8.679 0.000) 8.679 4.491 ( 0.000 -5.677 0.000) 5.677 4.491 ( 0.000 -5.677 0.000) 5.677 4.721 ( 0.000 1.179 0.000) 1.179 4.721 ( 0.000 1.179 0.000) 1.179 4.820 ( -0.000 4.176 -0.000) 4.176 4.820 ( 0.000 4.176 0.000) 4.176 4.827 ( 0.000 -1.289 -0.000) 1.289 4.827 ( -0.000 -1.289 0.000) 1.289 4.950 ( 0.000 -1.189 0.000) 1.189 4.950 ( 0.000 -1.189 0.000) 1.189 5.179 ( 0.000 3.729 0.000) 3.729 5.179 ( 0.000 3.729 0.000) 3.729 5.448 ( 0.000 -2.962 0.000) 2.962 5.448 ( 0.000 -2.962 0.000) 2.962 5.721 ( 0.000 -0.086 -0.000) 0.086 5.721 ( 0.000 -0.086 0.000) 0.086 5.731 ( -0.000 -0.228 -0.000) 0.228 5.731 ( -0.000 -0.228 0.000) 0.228 5.953 ( 0.000 2.593 0.000) 2.593 5.953 ( 0.000 2.593 0.000) 2.593 6.063 ( 0.000 -0.049 0.000) 0.049 6.063 ( 0.000 -0.049 0.000) 0.049 6.190 ( 0.000 2.507 0.000) 2.507 6.190 ( 0.000 2.507 0.000) 2.507 6.367 ( 0.000 -2.328 0.000) 2.328 6.367 ( 0.000 -2.328 0.000) 2.328 6.518 ( -0.000 0.220 -0.000) 0.220 6.518 ( -0.000 0.220 0.000) 0.220 6.523 ( 0.000 -0.556 -0.000) 0.556 6.523 ( 0.000 -0.556 0.000) 0.556 6.788 ( 0.000 -1.359 0.000) 1.359 6.788 ( 0.000 -1.359 0.000) 1.359 6.814 ( 0.000 -2.325 -0.000) 2.325 6.814 ( 0.000 -2.325 0.000) 2.325 6.903 ( 0.000 1.248 -0.000) 1.248 6.903 ( 0.000 1.248 0.000) 1.248 6.910 ( 0.000 1.514 -0.000) 1.514 6.910 ( -0.000 1.514 0.000) 1.514 ======================= Grid point 168 (57/60) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 0.000 1.301 -1.740) 2.173 0.759 ( 0.000 1.301 1.740) 2.173 0.859 ( 0.000 -5.659 -2.080) 6.029 0.859 ( 0.000 -5.659 2.080) 6.029 1.030 ( 0.000 1.024 -0.225) 1.049 1.030 ( 0.000 1.024 0.225) 1.049 1.086 ( 0.000 -3.109 -0.295) 3.123 1.086 ( 0.000 -3.109 0.295) 3.123 1.199 ( 0.000 3.418 -0.429) 3.445 1.199 ( 0.000 3.418 0.429) 3.445 1.460 ( 0.000 1.185 -0.150) 1.194 1.460 ( 0.000 1.185 0.150) 1.194 1.532 ( 0.000 1.224 -0.339) 1.270 1.532 ( 0.000 1.224 0.339) 1.270 1.559 ( 0.000 1.492 -0.575) 1.599 1.559 ( 0.000 1.492 0.575) 1.599 1.607 ( 0.000 -0.974 -1.601) 1.874 1.607 ( 0.000 -0.974 1.601) 1.874 1.845 ( 0.000 0.874 -0.535) 1.025 1.845 ( 0.000 0.874 0.535) 1.025 2.008 ( 0.000 7.575 -1.597) 7.741 2.008 ( 0.000 7.575 1.597) 7.741 2.210 ( 0.000 -4.324 -0.640) 4.371 2.210 ( 0.000 -4.324 0.640) 4.371 2.232 ( 0.000 -1.580 -1.121) 1.937 2.232 ( 0.000 -1.580 1.121) 1.937 2.344 ( 0.000 0.422 -2.955) 2.985 2.344 ( 0.000 0.422 2.955) 2.985 2.515 ( 0.000 2.289 -5.017) 5.515 2.515 ( 0.000 2.289 5.017) 5.515 2.590 ( 0.000 -2.406 -3.772) 4.474 2.590 ( 0.000 -2.406 3.772) 4.474 3.050 ( 0.000 2.177 -3.750) 4.336 3.050 ( 0.000 2.177 3.750) 4.336 3.150 ( 0.000 -6.357 -3.603) 7.307 3.150 ( 0.000 -6.357 3.603) 7.307 3.364 ( 0.000 4.123 -0.929) 4.226 3.364 ( 0.000 4.123 0.929) 4.226 3.441 ( 0.000 -4.671 -2.804) 5.448 3.441 ( 0.000 -4.671 2.804) 5.448 3.909 ( 0.000 0.871 -0.880) 1.239 3.909 ( 0.000 0.871 0.880) 1.239 4.130 ( 0.000 0.826 -0.737) 1.107 4.130 ( 0.000 0.826 0.737) 1.107 4.291 ( 0.000 2.850 -1.047) 3.036 4.291 ( 0.000 2.850 1.047) 3.036 4.495 ( 0.000 -3.274 -0.454) 3.306 4.495 ( 0.000 -3.274 0.454) 3.306 4.697 ( 0.000 0.249 -0.565) 0.617 4.697 ( 0.000 0.249 0.565) 0.617 4.820 ( 0.000 0.257 -0.563) 0.619 4.820 ( 0.000 0.257 0.563) 0.619 4.923 ( 0.000 1.025 -0.820) 1.313 4.923 ( 0.000 1.025 0.820) 1.313 4.961 ( 0.000 -0.937 -1.432) 1.712 4.961 ( 0.000 -0.937 1.432) 1.712 5.248 ( 0.000 2.531 -2.371) 3.468 5.248 ( 0.000 2.531 2.371) 3.468 5.417 ( 0.000 -2.857 -1.025) 3.035 5.417 ( 0.000 -2.857 1.025) 3.035 5.576 ( 0.000 -0.019 -1.180) 1.180 5.576 ( 0.000 -0.019 1.180) 1.180 5.782 ( 0.000 0.524 -0.327) 0.617 5.782 ( 0.000 0.524 0.327) 0.617 6.004 ( 0.000 2.784 -0.814) 2.901 6.004 ( 0.000 2.784 0.814) 2.901 6.053 ( 0.000 -2.161 -0.087) 2.163 6.053 ( 0.000 -2.161 0.087) 2.163 6.226 ( 0.000 0.879 -0.328) 0.938 6.226 ( 0.000 0.879 0.328) 0.938 6.373 ( 0.000 -0.693 -0.073) 0.697 6.373 ( 0.000 -0.693 0.073) 0.697 6.438 ( 0.000 -0.404 -0.348) 0.533 6.438 ( 0.000 -0.404 0.348) 0.533 6.574 ( 0.000 0.447 -0.439) 0.626 6.574 ( 0.000 0.447 0.439) 0.626 6.709 ( 0.000 -0.196 -0.303) 0.361 6.709 ( 0.000 -0.196 0.303) 0.361 6.789 ( 0.000 0.136 -0.510) 0.527 6.789 ( 0.000 0.136 0.510) 0.527 6.882 ( 0.000 -0.582 -0.354) 0.681 6.882 ( 0.000 -0.582 0.354) 0.681 6.942 ( 0.000 0.131 -0.244) 0.277 6.942 ( 0.000 0.131 0.244) 0.277 ======================= Grid point 170 (58/60) ======================= q-point: ( 0.17 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 2.832 2.141 -1.866) 4.011 0.818 ( 2.832 2.141 1.866) 4.011 0.903 ( 5.366 -4.094 -1.997) 7.039 0.903 ( 5.366 -4.094 1.997) 7.039 1.044 ( 0.911 0.560 -0.565) 1.210 1.044 ( 0.911 0.560 0.565) 1.210 1.079 ( -0.147 -2.749 -0.359) 2.776 1.079 ( -0.147 -2.749 0.359) 2.776 1.218 ( 1.515 2.682 -0.717) 3.163 1.218 ( 1.515 2.682 0.717) 3.163 1.445 ( -2.330 0.291 -2.128) 3.169 1.445 ( -2.330 0.291 2.128) 3.169 1.520 ( -1.357 3.258 -0.340) 3.546 1.520 ( -1.357 3.258 0.340) 3.546 1.567 ( 0.463 -1.427 -0.248) 1.521 1.567 ( 0.463 -1.427 0.248) 1.521 1.692 ( 8.563 -0.827 -1.962) 8.824 1.692 ( 8.563 -0.827 1.962) 8.824 1.872 ( 2.240 1.183 -0.276) 2.548 1.872 ( 2.240 1.183 0.276) 2.548 2.066 ( 4.227 7.352 -1.264) 8.574 2.066 ( 4.227 7.352 1.264) 8.574 2.208 ( 0.241 -4.914 -1.071) 5.035 2.208 ( 0.241 -4.914 1.071) 5.035 2.255 ( 2.194 0.075 -0.573) 2.269 2.255 ( 2.194 0.075 0.573) 2.269 2.388 ( 4.504 0.448 -3.278) 5.589 2.388 ( 4.504 0.448 3.278) 5.589 2.504 ( -0.709 1.566 -4.772) 5.072 2.504 ( -0.709 1.566 4.772) 5.072 2.576 ( -1.173 -2.846 -3.376) 4.569 2.576 ( -1.173 -2.846 3.376) 4.569 3.058 ( 0.864 2.798 -3.990) 4.949 3.058 ( 0.864 2.798 3.990) 4.949 3.160 ( 0.949 -5.985 -3.451) 6.974 3.160 ( 0.949 -5.985 3.451) 6.974 3.354 ( -1.430 3.585 -0.338) 3.875 3.354 ( -1.430 3.585 0.338) 3.875 3.447 ( 0.973 -4.432 -2.048) 4.978 3.447 ( 0.973 -4.432 2.048) 4.978 3.866 ( -4.123 2.051 -0.932) 4.699 3.866 ( -4.123 2.051 0.932) 4.699 4.069 ( -6.628 -1.589 -0.976) 6.885 4.069 ( -6.628 -1.589 0.976) 6.885 4.258 ( -1.546 4.016 -1.665) 4.615 4.258 ( -1.546 4.016 1.665) 4.615 4.465 ( -2.406 -3.700 -0.734) 4.474 4.465 ( -2.406 -3.700 0.734) 4.474 4.722 ( 1.849 0.455 -1.138) 2.218 4.722 ( 1.849 0.455 1.138) 2.218 4.795 ( -1.453 -0.017 -0.949) 1.735 4.795 ( -1.453 -0.017 0.949) 1.735 4.933 ( -0.055 1.135 -0.709) 1.340 4.933 ( -0.055 1.135 0.709) 1.340 4.949 ( -0.806 -0.694 -2.622) 2.829 4.949 ( -0.806 -0.694 2.622) 2.829 5.244 ( -0.127 2.908 -1.879) 3.465 5.244 ( -0.127 2.908 1.879) 3.465 5.416 ( -0.432 -3.159 -0.595) 3.244 5.416 ( -0.432 -3.159 0.595) 3.244 5.599 ( 2.276 -0.023 -1.242) 2.593 5.599 ( 2.276 -0.023 1.242) 2.593 5.776 ( -0.550 0.382 -0.323) 0.744 5.776 ( -0.550 0.382 0.323) 0.744 6.004 ( 0.018 2.888 -0.821) 3.002 6.004 ( 0.018 2.888 0.821) 3.002 6.053 ( 0.021 -2.024 -0.461) 2.076 6.053 ( 0.021 -2.024 0.461) 2.076 6.231 ( 0.398 1.169 -0.520) 1.340 6.231 ( 0.398 1.169 0.520) 1.340 6.368 ( -0.760 -0.857 -0.281) 1.179 6.368 ( -0.760 -0.857 0.281) 1.179 6.437 ( 0.388 -0.432 -0.069) 0.585 6.437 ( 0.388 -0.432 0.069) 0.585 6.575 ( -0.110 0.462 -0.499) 0.689 6.575 ( -0.110 0.462 0.499) 0.689 6.719 ( 0.928 -0.539 -0.473) 1.173 6.719 ( 0.928 -0.539 0.473) 1.173 6.788 ( -0.089 -0.263 -0.645) 0.702 6.788 ( -0.089 -0.263 0.645) 0.702 6.893 ( 0.893 -0.108 -0.367) 0.972 6.893 ( 0.893 -0.108 0.367) 0.972 6.939 ( -0.256 0.219 -0.167) 0.376 6.939 ( -0.256 0.219 0.167) 0.376 ======================= Grid point 172 (59/60) ======================= q-point: ( 0.33 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 2.758 1.739 -0.899) 3.382 0.867 ( 2.758 1.739 0.899) 3.382 1.023 ( -0.334 -1.087 -0.743) 1.358 1.023 ( -0.334 -1.087 0.743) 1.358 1.049 ( 4.674 -0.188 -1.704) 4.978 1.049 ( 4.674 -0.188 1.704) 4.978 1.108 ( 2.197 -0.465 -0.527) 2.306 1.108 ( 2.197 -0.465 0.527) 2.306 1.243 ( 0.216 3.082 -1.455) 3.415 1.243 ( 0.216 3.082 1.455) 3.415 1.383 ( -2.852 -3.193 -1.774) 4.634 1.383 ( -2.852 -3.193 1.774) 4.634 1.487 ( -1.270 2.745 -0.686) 3.101 1.487 ( -1.270 2.745 0.686) 3.101 1.553 ( -1.398 -2.452 -0.800) 2.934 1.553 ( -1.398 -2.452 0.800) 2.934 1.895 ( 7.399 0.503 -0.767) 7.456 1.895 ( 7.399 0.503 0.767) 7.456 1.925 ( 2.717 1.562 -1.186) 3.351 1.925 ( 2.717 1.562 1.186) 3.351 2.127 ( 1.767 4.791 -1.024) 5.208 2.127 ( 1.767 4.791 1.024) 5.208 2.217 ( 0.322 -4.072 -1.368) 4.308 2.217 ( 0.322 -4.072 1.368) 4.308 2.335 ( 5.026 0.735 -1.270) 5.236 2.335 ( 5.026 0.735 1.270) 5.236 2.470 ( 0.098 2.837 -2.291) 3.648 2.470 ( 0.098 2.837 2.291) 3.648 2.529 ( 2.408 -1.521 -2.715) 3.935 2.529 ( 2.408 -1.521 2.715) 3.935 2.572 ( 3.441 -3.526 -2.161) 5.380 2.572 ( 3.441 -3.526 2.161) 5.380 3.099 ( 3.481 4.686 -4.181) 7.181 3.099 ( 3.481 4.686 4.181) 7.181 3.194 ( 2.510 -3.881 -2.719) 5.363 3.194 ( 2.510 -3.881 2.719) 5.363 3.300 ( -3.010 1.175 -0.567) 3.281 3.300 ( -3.010 1.175 0.567) 3.281 3.482 ( 1.454 -3.677 -0.979) 4.073 3.482 ( 1.454 -3.677 0.979) 4.073 3.729 ( -8.781 6.375 -1.060) 10.903 3.729 ( -8.781 6.375 1.060) 10.903 3.883 ( -8.651 -7.463 -0.758) 11.451 3.883 ( -8.651 -7.463 0.758) 11.451 4.253 ( 0.610 5.465 -1.326) 5.656 4.253 ( 0.610 5.465 1.326) 5.656 4.411 ( -2.368 -4.568 -0.879) 5.220 4.411 ( -2.368 -4.568 0.879) 5.220 4.751 ( 0.433 1.518 -2.548) 2.997 4.751 ( 0.433 1.518 2.548) 2.997 4.783 ( 0.481 -1.157 -2.963) 3.217 4.783 ( 0.481 -1.157 2.963) 3.217 4.906 ( -1.651 1.307 -2.416) 3.205 4.906 ( -1.651 1.307 2.416) 3.205 4.937 ( -0.776 -0.605 -2.241) 2.447 4.937 ( -0.776 -0.605 2.241) 2.447 5.253 ( 0.921 3.925 -0.866) 4.123 5.253 ( 0.921 3.925 0.866) 4.123 5.393 ( -1.604 -3.800 -0.250) 4.132 5.393 ( -1.604 -3.800 0.250) 4.132 5.663 ( 3.327 -0.125 -1.010) 3.479 5.663 ( 3.327 -0.125 1.010) 3.479 5.759 ( -1.117 0.171 -0.421) 1.206 5.759 ( -1.117 0.171 0.421) 1.206 6.007 ( 0.234 2.983 -0.644) 3.060 6.007 ( 0.234 2.983 0.644) 3.060 6.053 ( -0.030 -1.624 -0.442) 1.683 6.053 ( -0.030 -1.624 0.442) 1.683 6.240 ( 0.471 2.107 -0.516) 2.220 6.240 ( 0.471 2.107 0.516) 2.220 6.337 ( -1.860 -1.893 -0.207) 2.662 6.337 ( -1.860 -1.893 0.207) 2.662 6.465 ( 2.118 -0.287 -0.191) 2.145 6.465 ( 2.118 -0.287 0.191) 2.145 6.559 ( -1.482 0.109 -0.565) 1.590 6.559 ( -1.482 0.109 0.565) 1.590 6.746 ( 1.471 -0.768 -0.453) 1.720 6.746 ( 1.471 -0.768 0.453) 1.720 6.785 ( -0.199 -0.720 -0.506) 0.902 6.785 ( -0.199 -0.720 0.506) 0.902 6.912 ( 0.825 0.447 -0.261) 0.974 6.912 ( 0.825 0.447 0.261) 0.974 6.933 ( -0.265 0.388 -0.186) 0.505 6.933 ( -0.265 0.388 0.186) 0.505 ======================= Grid point 174 (60/60) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( -0.000 3.688 -0.000) 3.688 0.915 ( -0.000 3.688 0.000) 3.688 0.992 ( 0.000 -2.645 0.000) 2.645 0.992 ( 0.000 -2.645 0.000) 2.645 1.117 ( 0.000 1.229 -0.000) 1.229 1.117 ( 0.000 1.229 0.000) 1.229 1.146 ( 0.000 -1.099 -0.000) 1.099 1.146 ( -0.000 -1.099 0.000) 1.099 1.228 ( 0.000 5.183 -0.000) 5.183 1.228 ( 0.000 5.183 0.000) 5.183 1.350 ( 0.000 -5.996 0.000) 5.996 1.350 ( 0.000 -5.996 0.000) 5.996 1.479 ( 0.000 2.952 0.000) 2.952 1.479 ( 0.000 2.952 0.000) 2.952 1.530 ( -0.000 -3.014 -0.000) 3.014 1.530 ( 0.000 -3.014 0.000) 3.014 1.947 ( 0.000 3.021 0.000) 3.021 1.947 ( 0.000 3.021 0.000) 3.021 1.975 ( 0.000 -0.072 0.000) 0.072 1.975 ( 0.000 -0.072 0.000) 0.072 2.150 ( 0.000 3.636 0.000) 3.636 2.150 ( 0.000 3.636 0.000) 3.636 2.221 ( 0.000 -3.912 0.000) 3.912 2.221 ( 0.000 -3.912 0.000) 3.912 2.429 ( -3.440 0.669 -0.973) 3.637 2.429 ( -3.423 0.667 0.969) 3.619 2.429 ( 3.423 0.672 -0.969) 3.620 2.429 ( 3.440 0.670 0.973) 3.637 2.571 ( -0.000 0.409 0.000) 0.409 2.571 ( -0.000 0.409 0.000) 0.409 2.619 ( 0.000 -4.535 0.000) 4.535 2.619 ( 0.000 -4.535 0.000) 4.535 3.174 ( 0.000 3.694 0.000) 3.694 3.174 ( 0.000 3.694 0.000) 3.694 3.199 ( 0.000 1.555 0.000) 1.555 3.199 ( 0.000 1.555 0.000) 1.555 3.333 ( -0.000 2.854 0.000) 2.854 3.333 ( 0.000 2.854 0.000) 2.854 3.428 ( 0.000 -5.735 0.000) 5.735 3.428 ( 0.000 -5.735 0.000) 5.735 3.619 ( 0.000 5.404 0.000) 5.404 3.619 ( 0.000 5.404 0.000) 5.404 3.781 ( 0.000 -9.341 0.000) 9.341 3.781 ( 0.000 -9.341 0.000) 9.341 4.264 ( 0.000 6.833 0.000) 6.833 4.264 ( 0.000 6.833 0.000) 6.833 4.382 ( 0.000 -5.770 0.000) 5.770 4.382 ( 0.000 -5.770 0.000) 5.770 4.752 ( 0.000 2.010 0.000) 2.010 4.752 ( 0.000 2.010 0.000) 2.010 4.793 ( 0.000 -2.124 -0.000) 2.124 4.793 ( 0.000 -2.124 0.000) 2.124 4.887 ( 0.000 2.645 -0.000) 2.645 4.887 ( 0.000 2.645 0.000) 2.645 4.925 ( 0.000 -1.494 0.000) 1.494 4.925 ( 0.000 -1.494 0.000) 1.494 5.268 ( 0.000 5.299 0.000) 5.299 5.268 ( 0.000 5.299 0.000) 5.299 5.370 ( 0.000 -4.998 0.000) 4.998 5.370 ( 0.000 -4.998 0.000) 4.998 5.722 ( 0.000 0.204 -0.000) 0.204 5.722 ( 0.000 0.204 0.000) 0.204 5.726 ( -0.000 -0.242 -0.000) 0.242 5.726 ( -0.000 -0.242 0.000) 0.242 6.010 ( 0.000 2.962 0.000) 2.962 6.010 ( 0.000 2.962 0.000) 2.962 6.053 ( 0.000 -1.295 0.000) 1.295 6.053 ( 0.000 -1.295 0.000) 1.295 6.247 ( -0.000 3.342 0.000) 3.342 6.247 ( 0.000 3.342 0.000) 3.342 6.312 ( 0.000 -3.302 0.000) 3.302 6.312 ( 0.000 -3.302 0.000) 3.302 6.515 ( -0.000 -0.124 -0.000) 0.124 6.515 ( -0.000 -0.124 0.000) 0.124 6.517 ( 0.000 -0.231 -0.000) 0.231 6.517 ( 0.000 -0.231 0.000) 0.231 6.769 ( 0.000 -0.370 -0.000) 0.370 6.769 ( 0.000 -0.370 0.000) 0.370 6.778 ( 0.000 -1.265 -0.000) 1.265 6.778 ( -0.000 -1.265 0.000) 1.265 6.924 ( 0.000 0.743 -0.000) 0.743 6.924 ( 0.000 0.743 0.000) 0.743 6.928 ( -0.000 0.348 -0.000) 0.348 6.928 ( -0.000 0.348 0.000) 0.348 =================== 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 3/20160 10.0 9.255 7.420 4.674 0.000 0.000 0.000 3/20160 20.0 2.746 2.154 1.402 0.000 0.000 0.000 3/20160 30.0 1.656 1.314 0.829 0.000 0.000 0.000 3/20160 40.0 1.224 0.974 0.597 0.000 0.000 0.000 3/20160 50.0 0.981 0.784 0.469 0.000 0.000 0.000 3/20160 60.0 0.821 0.659 0.388 0.000 0.000 0.000 3/20160 70.0 0.706 0.571 0.332 0.000 0.000 0.000 3/20160 80.0 0.619 0.503 0.290 0.000 0.000 0.000 3/20160 90.0 0.552 0.451 0.258 0.000 0.000 0.000 3/20160 100.0 0.497 0.408 0.232 0.000 0.000 0.000 3/20160 110.0 0.453 0.373 0.211 0.000 0.000 0.000 3/20160 120.0 0.416 0.343 0.194 0.000 0.000 0.000 3/20160 130.0 0.384 0.318 0.179 0.000 0.000 0.000 3/20160 140.0 0.357 0.296 0.167 0.000 0.000 0.000 3/20160 150.0 0.333 0.277 0.156 0.000 0.000 0.000 3/20160 160.0 0.313 0.260 0.146 0.000 0.000 0.000 3/20160 170.0 0.295 0.246 0.138 0.000 0.000 0.000 3/20160 180.0 0.278 0.232 0.130 0.000 0.000 0.000 3/20160 190.0 0.264 0.220 0.123 0.000 0.000 0.000 3/20160 200.0 0.251 0.210 0.117 0.000 0.000 0.000 3/20160 210.0 0.239 0.200 0.112 0.000 0.000 0.000 3/20160 220.0 0.228 0.191 0.107 0.000 0.000 0.000 3/20160 230.0 0.218 0.183 0.102 0.000 0.000 0.000 3/20160 240.0 0.209 0.175 0.098 0.000 0.000 0.000 3/20160 250.0 0.201 0.168 0.094 0.000 0.000 0.000 3/20160 260.0 0.193 0.162 0.090 0.000 0.000 0.000 3/20160 270.0 0.186 0.156 0.087 0.000 0.000 0.000 3/20160 280.0 0.180 0.151 0.084 0.000 0.000 0.000 3/20160 290.0 0.173 0.146 0.081 0.000 0.000 0.000 3/20160 300.0 0.168 0.141 0.078 0.000 0.000 0.000 3/20160 310.0 0.162 0.136 0.076 0.000 0.000 0.000 3/20160 320.0 0.157 0.132 0.073 0.000 0.000 0.000 3/20160 330.0 0.152 0.128 0.071 0.000 0.000 0.000 3/20160 340.0 0.148 0.124 0.069 0.000 0.000 0.000 3/20160 350.0 0.144 0.121 0.067 0.000 0.000 0.000 3/20160 360.0 0.140 0.118 0.065 0.000 0.000 0.000 3/20160 370.0 0.136 0.114 0.064 0.000 0.000 0.000 3/20160 380.0 0.132 0.111 0.062 0.000 0.000 0.000 3/20160 390.0 0.129 0.109 0.060 0.000 0.000 0.000 3/20160 400.0 0.126 0.106 0.059 0.000 0.000 0.000 3/20160 410.0 0.123 0.103 0.057 0.000 0.000 0.000 3/20160 420.0 0.120 0.101 0.056 0.000 0.000 0.000 3/20160 430.0 0.117 0.099 0.055 0.000 0.000 0.000 3/20160 440.0 0.114 0.096 0.054 0.000 0.000 0.000 3/20160 450.0 0.112 0.094 0.052 0.000 0.000 0.000 3/20160 460.0 0.110 0.092 0.051 0.000 0.000 0.000 3/20160 470.0 0.107 0.090 0.050 0.000 0.000 0.000 3/20160 480.0 0.105 0.088 0.049 0.000 0.000 0.000 3/20160 490.0 0.103 0.087 0.048 0.000 0.000 0.000 3/20160 500.0 0.101 0.085 0.047 0.000 0.000 0.000 3/20160 510.0 0.099 0.083 0.046 0.000 0.000 0.000 3/20160 520.0 0.097 0.082 0.045 0.000 0.000 0.000 3/20160 530.0 0.095 0.080 0.044 0.000 0.000 0.000 3/20160 540.0 0.093 0.079 0.044 0.000 0.000 0.000 3/20160 550.0 0.092 0.077 0.043 0.000 0.000 0.000 3/20160 560.0 0.090 0.076 0.042 0.000 0.000 0.000 3/20160 570.0 0.088 0.074 0.041 0.000 0.000 0.000 3/20160 580.0 0.087 0.073 0.041 0.000 0.000 0.000 3/20160 590.0 0.085 0.072 0.040 0.000 0.000 0.000 3/20160 600.0 0.084 0.071 0.039 0.000 0.000 0.000 3/20160 610.0 0.083 0.070 0.039 0.000 0.000 0.000 3/20160 620.0 0.081 0.068 0.038 0.000 0.000 0.000 3/20160 630.0 0.080 0.067 0.037 0.000 0.000 0.000 3/20160 640.0 0.079 0.066 0.037 0.000 0.000 0.000 3/20160 650.0 0.078 0.065 0.036 0.000 0.000 0.000 3/20160 660.0 0.076 0.064 0.036 0.000 0.000 0.000 3/20160 670.0 0.075 0.063 0.035 0.000 0.000 0.000 3/20160 680.0 0.074 0.062 0.035 0.000 0.000 0.000 3/20160 690.0 0.073 0.062 0.034 0.000 0.000 0.000 3/20160 700.0 0.072 0.061 0.034 0.000 0.000 0.000 3/20160 710.0 0.071 0.060 0.033 0.000 0.000 0.000 3/20160 720.0 0.070 0.059 0.033 0.000 0.000 0.000 3/20160 730.0 0.069 0.058 0.032 0.000 0.000 0.000 3/20160 740.0 0.068 0.057 0.032 0.000 0.000 0.000 3/20160 750.0 0.067 0.057 0.031 0.000 0.000 0.000 3/20160 760.0 0.066 0.056 0.031 0.000 0.000 0.000 3/20160 770.0 0.065 0.055 0.031 0.000 0.000 0.000 3/20160 780.0 0.065 0.054 0.030 0.000 0.000 0.000 3/20160 790.0 0.064 0.054 0.030 0.000 0.000 0.000 3/20160 800.0 0.063 0.053 0.029 0.000 0.000 0.000 3/20160 810.0 0.062 0.052 0.029 0.000 0.000 0.000 3/20160 820.0 0.062 0.052 0.029 0.000 0.000 0.000 3/20160 830.0 0.061 0.051 0.028 0.000 0.000 0.000 3/20160 840.0 0.060 0.051 0.028 0.000 0.000 0.000 3/20160 850.0 0.059 0.050 0.028 0.000 0.000 0.000 3/20160 860.0 0.059 0.049 0.027 0.000 0.000 0.000 3/20160 870.0 0.058 0.049 0.027 0.000 0.000 0.000 3/20160 880.0 0.057 0.048 0.027 0.000 0.000 0.000 3/20160 890.0 0.057 0.048 0.027 0.000 0.000 0.000 3/20160 900.0 0.056 0.047 0.026 0.000 0.000 0.000 3/20160 910.0 0.055 0.047 0.026 0.000 0.000 0.000 3/20160 920.0 0.055 0.046 0.026 0.000 0.000 0.000 3/20160 930.0 0.054 0.046 0.025 0.000 0.000 0.000 3/20160 940.0 0.054 0.045 0.025 0.000 0.000 0.000 3/20160 950.0 0.053 0.045 0.025 0.000 0.000 0.000 3/20160 960.0 0.053 0.044 0.025 0.000 0.000 0.000 3/20160 970.0 0.052 0.044 0.024 0.000 0.000 0.000 3/20160 980.0 0.051 0.043 0.024 0.000 0.000 0.000 3/20160 990.0 0.051 0.043 0.024 0.000 0.000 0.000 3/20160 1000.0 0.050 0.043 0.024 0.000 0.000 0.000 3/20160 Thermal conductivity related properties were written into "kappa-m658.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:20:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|