----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:51:49]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 4 1] 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 13.595370349999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.417365929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.028488579999998 Atomic positions (fractional): *1 Y 0.06223502625219 0.75000000000000 0.10899454706648 88.906 2 Y 0.93776497374781 0.25000000000000 0.89100545293352 88.906 3 Y 0.56223502625219 0.75000000000000 0.39100545293352 88.906 4 Y 0.43776497374781 0.25000000000000 0.60899454706648 88.906 *5 Y 0.92105661574864 0.25000000000000 0.40362630975228 88.906 6 Y 0.07894338425135 0.75000000000000 0.59637369024772 88.906 7 Y 0.42105661574865 0.25000000000000 0.09637369024772 88.906 8 Y 0.57894338425136 0.75000000000000 0.90362630975228 88.906 *9 Te 0.52480562749553 0.25000000000000 0.78365730599769 127.600 10 Te 0.47519437250447 0.75000000000000 0.21634269400231 127.600 11 Te 0.02480562749553 0.25000000000000 0.71634269400231 127.600 12 Te 0.97519437250447 0.75000000000000 0.28365730599769 127.600 *13 Te 0.91113172619880 0.25000000000000 0.07808635545650 127.600 14 Te 0.08886827380120 0.75000000000000 0.92191364454350 127.600 15 Te 0.41113172619880 0.25000000000000 0.42191364454350 127.600 16 Te 0.58886827380120 0.75000000000000 0.57808635545650 127.600 *17 Te 0.70707346667168 0.25000000000000 0.33724205921211 127.600 18 Te 0.29292653332832 0.75000000000000 0.66275794078789 127.600 19 Te 0.20707346667168 0.25000000000000 0.16275794078789 127.600 20 Te 0.79292653332832 0.75000000000000 0.83724205921211 127.600 *21 Te 0.62993867457126 0.25000000000000 0.02755290719034 127.600 22 Te 0.37006132542874 0.75000000000000 0.97244709280966 127.600 23 Te 0.12993867457126 0.25000000000000 0.47244709280966 127.600 24 Te 0.87006132542874 0.75000000000000 0.52755290719034 127.600 *25 Ba 0.74108791364937 0.75000000000000 0.16876041216308 137.327 26 Ba 0.25891208635063 0.25000000000000 0.83123958783692 137.327 27 Ba 0.24108791364937 0.75000000000000 0.33123958783692 137.327 28 Ba 0.75891208635063 0.25000000000000 0.66876041216308 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.595370349999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.417365929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.028488579999998 Atomic positions (fractional): *1 Y 0.06223502625219 0.75000000000000 0.10899454706648 88.906 > 1 2 Y 0.93776497374781 0.25000000000000 0.89100545293352 88.906 > 2 3 Y 0.56223502625219 0.75000000000000 0.39100545293352 88.906 > 3 4 Y 0.43776497374781 0.25000000000000 0.60899454706648 88.906 > 4 *5 Y 0.92105661574864 0.25000000000000 0.40362630975228 88.906 > 5 6 Y 0.07894338425135 0.75000000000000 0.59637369024772 88.906 > 6 7 Y 0.42105661574865 0.25000000000000 0.09637369024772 88.906 > 7 8 Y 0.57894338425136 0.75000000000000 0.90362630975228 88.906 > 8 *9 Te 0.52480562749553 0.25000000000000 0.78365730599769 127.600 > 9 10 Te 0.47519437250447 0.75000000000000 0.21634269400231 127.600 > 10 11 Te 0.02480562749553 0.25000000000000 0.71634269400231 127.600 > 11 12 Te 0.97519437250447 0.75000000000000 0.28365730599769 127.600 > 12 *13 Te 0.91113172619880 0.25000000000000 0.07808635545650 127.600 > 13 14 Te 0.08886827380120 0.75000000000000 0.92191364454350 127.600 > 14 15 Te 0.41113172619880 0.25000000000000 0.42191364454350 127.600 > 15 16 Te 0.58886827380120 0.75000000000000 0.57808635545650 127.600 > 16 *17 Te 0.70707346667168 0.25000000000000 0.33724205921211 127.600 > 17 18 Te 0.29292653332832 0.75000000000000 0.66275794078789 127.600 > 18 19 Te 0.20707346667168 0.25000000000000 0.16275794078789 127.600 > 19 20 Te 0.79292653332832 0.75000000000000 0.83724205921211 127.600 > 20 *21 Te 0.62993867457126 0.25000000000000 0.02755290719034 127.600 > 21 22 Te 0.37006132542874 0.75000000000000 0.97244709280966 127.600 > 22 23 Te 0.12993867457126 0.25000000000000 0.47244709280966 127.600 > 23 24 Te 0.87006132542874 0.75000000000000 0.52755290719034 127.600 > 24 *25 Ba 0.74108791364937 0.75000000000000 0.16876041216308 137.327 > 25 26 Ba 0.25891208635063 0.25000000000000 0.83123958783692 137.327 > 26 27 Ba 0.24108791364937 0.75000000000000 0.33123958783692 137.327 > 27 28 Ba 0.75891208635063 0.25000000000000 0.66876041216308 137.327 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.595370349999998 0.000000000000000 0.000000000000000 b 0.000000000000000 17.669463719999996 0.000000000000000 c 0.000000000000000 0.000000000000000 16.028488579999998 Atomic positions (fractional): *1 Y 0.06223502625219 0.18750000000000 0.10899454706648 88.906 > 1 2 Y 0.06223502625219 0.43750000000000 0.10899454706648 88.906 > 1 3 Y 0.06223502625219 0.68750000000000 0.10899454706648 88.906 > 1 4 Y 0.06223502625219 0.93750000000000 0.10899454706648 88.906 > 1 5 Y 0.93776497374781 0.06250000000000 0.89100545293352 88.906 > 2 6 Y 0.93776497374781 0.31250000000000 0.89100545293352 88.906 > 2 7 Y 0.93776497374781 0.56250000000000 0.89100545293352 88.906 > 2 8 Y 0.93776497374781 0.81250000000000 0.89100545293352 88.906 > 2 9 Y 0.56223502625219 0.18750000000000 0.39100545293352 88.906 > 3 10 Y 0.56223502625219 0.43750000000000 0.39100545293352 88.906 > 3 11 Y 0.56223502625219 0.68750000000000 0.39100545293352 88.906 > 3 12 Y 0.56223502625219 0.93750000000000 0.39100545293352 88.906 > 3 13 Y 0.43776497374781 0.06250000000000 0.60899454706648 88.906 > 4 14 Y 0.43776497374781 0.31250000000000 0.60899454706648 88.906 > 4 15 Y 0.43776497374781 0.56250000000000 0.60899454706648 88.906 > 4 16 Y 0.43776497374781 0.81250000000000 0.60899454706648 88.906 > 4 *17 Y 0.92105661574864 0.06250000000000 0.40362630975228 88.906 > 5 18 Y 0.92105661574864 0.31250000000000 0.40362630975228 88.906 > 5 19 Y 0.92105661574864 0.56250000000000 0.40362630975228 88.906 > 5 20 Y 0.92105661574864 0.81250000000000 0.40362630975228 88.906 > 5 21 Y 0.07894338425135 0.18750000000000 0.59637369024772 88.906 > 6 22 Y 0.07894338425135 0.43750000000000 0.59637369024772 88.906 > 6 23 Y 0.07894338425135 0.68750000000000 0.59637369024772 88.906 > 6 24 Y 0.07894338425135 0.93750000000000 0.59637369024772 88.906 > 6 25 Y 0.42105661574865 0.06250000000000 0.09637369024772 88.906 > 7 26 Y 0.42105661574865 0.31250000000000 0.09637369024772 88.906 > 7 27 Y 0.42105661574865 0.56250000000000 0.09637369024772 88.906 > 7 28 Y 0.42105661574865 0.81250000000000 0.09637369024772 88.906 > 7 29 Y 0.57894338425136 0.18750000000000 0.90362630975228 88.906 > 8 30 Y 0.57894338425136 0.43750000000000 0.90362630975228 88.906 > 8 31 Y 0.57894338425136 0.68750000000000 0.90362630975228 88.906 > 8 32 Y 0.57894338425136 0.93750000000000 0.90362630975228 88.906 > 8 *33 Te 0.52480562749553 0.06250000000000 0.78365730599769 127.600 > 9 34 Te 0.52480562749553 0.31250000000000 0.78365730599769 127.600 > 9 35 Te 0.52480562749553 0.56250000000000 0.78365730599769 127.600 > 9 36 Te 0.52480562749553 0.81250000000000 0.78365730599769 127.600 > 9 37 Te 0.47519437250447 0.18750000000000 0.21634269400231 127.600 > 10 38 Te 0.47519437250447 0.43750000000000 0.21634269400231 127.600 > 10 39 Te 0.47519437250447 0.68750000000000 0.21634269400231 127.600 > 10 40 Te 0.47519437250447 0.93750000000000 0.21634269400231 127.600 > 10 41 Te 0.02480562749553 0.06250000000000 0.71634269400231 127.600 > 11 42 Te 0.02480562749553 0.31250000000000 0.71634269400231 127.600 > 11 43 Te 0.02480562749553 0.56250000000000 0.71634269400231 127.600 > 11 44 Te 0.02480562749553 0.81250000000000 0.71634269400231 127.600 > 11 45 Te 0.97519437250447 0.18750000000000 0.28365730599769 127.600 > 12 46 Te 0.97519437250447 0.43750000000000 0.28365730599769 127.600 > 12 47 Te 0.97519437250447 0.68750000000000 0.28365730599769 127.600 > 12 48 Te 0.97519437250447 0.93750000000000 0.28365730599769 127.600 > 12 *49 Te 0.91113172619880 0.06250000000000 0.07808635545650 127.600 > 13 50 Te 0.91113172619880 0.31250000000000 0.07808635545650 127.600 > 13 51 Te 0.91113172619880 0.56250000000000 0.07808635545650 127.600 > 13 52 Te 0.91113172619880 0.81250000000000 0.07808635545650 127.600 > 13 53 Te 0.08886827380120 0.18750000000000 0.92191364454350 127.600 > 14 54 Te 0.08886827380120 0.43750000000000 0.92191364454350 127.600 > 14 55 Te 0.08886827380120 0.68750000000000 0.92191364454350 127.600 > 14 56 Te 0.08886827380120 0.93750000000000 0.92191364454350 127.600 > 14 57 Te 0.41113172619880 0.06250000000000 0.42191364454350 127.600 > 15 58 Te 0.41113172619880 0.31250000000000 0.42191364454350 127.600 > 15 59 Te 0.41113172619880 0.56250000000000 0.42191364454350 127.600 > 15 60 Te 0.41113172619880 0.81250000000000 0.42191364454350 127.600 > 15 61 Te 0.58886827380120 0.18750000000000 0.57808635545650 127.600 > 16 62 Te 0.58886827380120 0.43750000000000 0.57808635545650 127.600 > 16 63 Te 0.58886827380120 0.68750000000000 0.57808635545650 127.600 > 16 64 Te 0.58886827380120 0.93750000000000 0.57808635545650 127.600 > 16 *65 Te 0.70707346667168 0.06250000000000 0.33724205921211 127.600 > 17 66 Te 0.70707346667168 0.31250000000000 0.33724205921211 127.600 > 17 67 Te 0.70707346667168 0.56250000000000 0.33724205921211 127.600 > 17 68 Te 0.70707346667168 0.81250000000000 0.33724205921211 127.600 > 17 69 Te 0.29292653332832 0.18750000000000 0.66275794078789 127.600 > 18 70 Te 0.29292653332832 0.43750000000000 0.66275794078789 127.600 > 18 71 Te 0.29292653332832 0.68750000000000 0.66275794078789 127.600 > 18 72 Te 0.29292653332832 0.93750000000000 0.66275794078789 127.600 > 18 73 Te 0.20707346667168 0.06250000000000 0.16275794078789 127.600 > 19 74 Te 0.20707346667168 0.31250000000000 0.16275794078789 127.600 > 19 75 Te 0.20707346667168 0.56250000000000 0.16275794078789 127.600 > 19 76 Te 0.20707346667168 0.81250000000000 0.16275794078789 127.600 > 19 77 Te 0.79292653332832 0.18750000000000 0.83724205921211 127.600 > 20 78 Te 0.79292653332832 0.43750000000000 0.83724205921211 127.600 > 20 79 Te 0.79292653332832 0.68750000000000 0.83724205921211 127.600 > 20 80 Te 0.79292653332832 0.93750000000000 0.83724205921211 127.600 > 20 *81 Te 0.62993867457126 0.06250000000000 0.02755290719034 127.600 > 21 82 Te 0.62993867457126 0.31250000000000 0.02755290719034 127.600 > 21 83 Te 0.62993867457126 0.56250000000000 0.02755290719034 127.600 > 21 84 Te 0.62993867457126 0.81250000000000 0.02755290719034 127.600 > 21 85 Te 0.37006132542874 0.18750000000000 0.97244709280966 127.600 > 22 86 Te 0.37006132542874 0.43750000000000 0.97244709280966 127.600 > 22 87 Te 0.37006132542874 0.68750000000000 0.97244709280966 127.600 > 22 88 Te 0.37006132542874 0.93750000000000 0.97244709280966 127.600 > 22 89 Te 0.12993867457126 0.06250000000000 0.47244709280966 127.600 > 23 90 Te 0.12993867457126 0.31250000000000 0.47244709280966 127.600 > 23 91 Te 0.12993867457126 0.56250000000000 0.47244709280966 127.600 > 23 92 Te 0.12993867457126 0.81250000000000 0.47244709280966 127.600 > 23 93 Te 0.87006132542874 0.18750000000000 0.52755290719034 127.600 > 24 94 Te 0.87006132542874 0.43750000000000 0.52755290719034 127.600 > 24 95 Te 0.87006132542874 0.68750000000000 0.52755290719034 127.600 > 24 96 Te 0.87006132542874 0.93750000000000 0.52755290719034 127.600 > 24 *97 Ba 0.74108791364937 0.18750000000000 0.16876041216308 137.327 > 25 98 Ba 0.74108791364937 0.43750000000000 0.16876041216308 137.327 > 25 99 Ba 0.74108791364937 0.68750000000000 0.16876041216308 137.327 > 25 100 Ba 0.74108791364937 0.93750000000000 0.16876041216308 137.327 > 25 101 Ba 0.25891208635063 0.06250000000000 0.83123958783692 137.327 > 26 102 Ba 0.25891208635063 0.31250000000000 0.83123958783692 137.327 > 26 103 Ba 0.25891208635063 0.56250000000000 0.83123958783692 137.327 > 26 104 Ba 0.25891208635063 0.81250000000000 0.83123958783692 137.327 > 26 105 Ba 0.24108791364937 0.18750000000000 0.33123958783692 137.327 > 27 106 Ba 0.24108791364937 0.43750000000000 0.33123958783692 137.327 > 27 107 Ba 0.24108791364937 0.68750000000000 0.33123958783692 137.327 > 27 108 Ba 0.24108791364937 0.93750000000000 0.33123958783692 137.327 > 27 109 Ba 0.75891208635063 0.06250000000000 0.66876041216308 137.327 > 28 110 Ba 0.75891208635063 0.31250000000000 0.66876041216308 137.327 > 28 111 Ba 0.75891208635063 0.56250000000000 0.66876041216308 137.327 > 28 112 Ba 0.75891208635063 0.81250000000000 0.66876041216308 137.327 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5305127 0.0000000 0.0000000 0.0000000 10.3768491 0.0000000 0.0000000 0.0000000 9.6848165 -------------------------- Born effective charges -------------------------- 1 Y 3.6207111 0.0000000 0.2290844 0.0000000 4.7546535 0.0000000 0.1441041 0.0000000 4.6497053 2 Y 3.6207111 0.0000000 0.2290844 0.0000000 4.7546535 0.0000000 0.1441041 0.0000000 4.6497053 3 Y 3.6207111 0.0000000 -0.2290844 0.0000000 4.7546535 0.0000000 -0.1441041 0.0000000 4.6497053 4 Y 3.6207111 0.0000000 -0.2290844 0.0000000 4.7546535 0.0000000 -0.1441041 0.0000000 4.6497053 5 Y 3.7352082 0.0000000 0.3742340 0.0000000 5.0503582 0.0000000 0.2485095 0.0000000 3.8244787 6 Y 3.7352082 0.0000000 0.3742340 0.0000000 5.0503582 0.0000000 0.2485095 0.0000000 3.8244787 7 Y 3.7352082 0.0000000 -0.3742340 0.0000000 5.0503582 0.0000000 -0.2485095 0.0000000 3.8244787 8 Y 3.7352082 0.0000000 -0.3742340 0.0000000 5.0503582 0.0000000 -0.2485095 0.0000000 3.8244787 9 Te -1.9580563 0.0000000 -0.5503125 0.0000000 -2.7521436 0.0000000 -0.7410484 0.0000000 -3.6616605 10 Te -1.9580563 0.0000000 -0.5503125 0.0000000 -2.7521436 0.0000000 -0.7410484 0.0000000 -3.6616605 11 Te -1.9580563 0.0000000 0.5503125 0.0000000 -2.7521436 0.0000000 0.7410484 0.0000000 -3.6616605 12 Te -1.9580563 0.0000000 0.5503125 0.0000000 -2.7521436 0.0000000 0.7410484 0.0000000 -3.6616605 13 Te -2.6826458 0.0000000 -0.0513650 0.0000000 -3.0439390 0.0000000 -0.2048952 0.0000000 -2.6252866 14 Te -2.6826458 0.0000000 -0.0513650 0.0000000 -3.0439390 0.0000000 -0.2048952 0.0000000 -2.6252866 15 Te -2.6826458 0.0000000 0.0513650 0.0000000 -3.0439390 0.0000000 0.2048952 0.0000000 -2.6252866 16 Te -2.6826458 0.0000000 0.0513650 0.0000000 -3.0439390 0.0000000 0.2048952 0.0000000 -2.6252866 17 Te -3.5178922 0.0000000 0.2161102 0.0000000 -3.3176987 0.0000000 0.1901121 0.0000000 -2.2660943 18 Te -3.5178922 0.0000000 0.2161102 0.0000000 -3.3176987 0.0000000 0.1901121 0.0000000 -2.2660943 19 Te -3.5178922 0.0000000 -0.2161102 0.0000000 -3.3176987 0.0000000 -0.1901121 0.0000000 -2.2660943 20 Te -3.5178922 0.0000000 -0.2161102 0.0000000 -3.3176987 0.0000000 -0.1901121 0.0000000 -2.2660943 21 Te -2.3158460 0.0000000 -0.1649469 0.0000000 -3.2746769 0.0000000 -0.1564238 0.0000000 -2.8973385 22 Te -2.3158460 0.0000000 -0.1649469 0.0000000 -3.2746769 0.0000000 -0.1564238 0.0000000 -2.8973385 23 Te -2.3158460 0.0000000 0.1649469 0.0000000 -3.2746769 0.0000000 0.1564238 0.0000000 -2.8973385 24 Te -2.3158460 0.0000000 0.1649469 0.0000000 -3.2746769 0.0000000 0.1564238 0.0000000 -2.8973385 25 Ba 3.1185210 0.0000000 -0.0498010 0.0000000 2.5834464 0.0000000 0.1920988 0.0000000 2.9761961 26 Ba 3.1185210 0.0000000 -0.0498010 0.0000000 2.5834464 0.0000000 0.1920988 0.0000000 2.9761961 27 Ba 3.1185210 0.0000000 0.0498010 0.0000000 2.5834464 0.0000000 -0.1920988 0.0000000 2.9761961 28 Ba 3.1185210 0.0000000 0.0498010 0.0000000 2.5834464 0.0000000 -0.1920988 0.0000000 2.9761961 ---------------------------------------------------------------------------- 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: 1918 Number of blocks in projector: 1918 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: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 0.406 Solver_block: 200 / 480 - Time: 0.382 Solver_block: 300 / 480 - Time: 0.376 Solver_block: 400 / 480 - Time: 0.376 Solver_block: 480 / 480 - Time: 0.338 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.922 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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: 1918 Number of blocks in projector: 1918 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: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 03:52:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:52:08]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.595370349999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.417365929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.028488579999998 Atomic positions (fractional): 1 Y 0.06223502625219 0.75000000000000 0.10899454706648 88.906 2 Y 0.93776497374781 0.25000000000000 0.89100545293352 88.906 3 Y 0.56223502625219 0.75000000000000 0.39100545293352 88.906 4 Y 0.43776497374781 0.25000000000000 0.60899454706648 88.906 5 Y 0.92105661574864 0.25000000000000 0.40362630975228 88.906 6 Y 0.07894338425135 0.75000000000000 0.59637369024772 88.906 7 Y 0.42105661574865 0.25000000000000 0.09637369024772 88.906 8 Y 0.57894338425136 0.75000000000000 0.90362630975228 88.906 9 Te 0.52480562749553 0.25000000000000 0.78365730599769 127.600 10 Te 0.47519437250447 0.75000000000000 0.21634269400231 127.600 11 Te 0.02480562749553 0.25000000000000 0.71634269400231 127.600 12 Te 0.97519437250447 0.75000000000000 0.28365730599769 127.600 13 Te 0.91113172619880 0.25000000000000 0.07808635545650 127.600 14 Te 0.08886827380120 0.75000000000000 0.92191364454350 127.600 15 Te 0.41113172619880 0.25000000000000 0.42191364454350 127.600 16 Te 0.58886827380120 0.75000000000000 0.57808635545650 127.600 17 Te 0.70707346667168 0.25000000000000 0.33724205921211 127.600 18 Te 0.29292653332832 0.75000000000000 0.66275794078789 127.600 19 Te 0.20707346667168 0.25000000000000 0.16275794078789 127.600 20 Te 0.79292653332832 0.75000000000000 0.83724205921211 127.600 21 Te 0.62993867457126 0.25000000000000 0.02755290719034 127.600 22 Te 0.37006132542874 0.75000000000000 0.97244709280966 127.600 23 Te 0.12993867457126 0.25000000000000 0.47244709280966 127.600 24 Te 0.87006132542874 0.75000000000000 0.52755290719034 127.600 25 Ba 0.74108791364937 0.75000000000000 0.16876041216308 137.327 26 Ba 0.25891208635063 0.25000000000000 0.83123958783692 137.327 27 Ba 0.24108791364937 0.75000000000000 0.33123958783692 137.327 28 Ba 0.75891208635063 0.25000000000000 0.66876041216308 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.595370349999998 0.000000000000000 0.000000000000000 b 0.000000000000000 17.669463719999996 0.000000000000000 c 0.000000000000000 0.000000000000000 16.028488579999998 Atomic positions (fractional): 1 Y 0.06223502625219 0.18750000000000 0.10899454706648 88.906 > 1 2 Y 0.06223502625219 0.43750000000000 0.10899454706648 88.906 > 1 3 Y 0.06223502625219 0.68750000000000 0.10899454706648 88.906 > 1 4 Y 0.06223502625219 0.93750000000000 0.10899454706648 88.906 > 1 5 Y 0.93776497374781 0.06250000000000 0.89100545293352 88.906 > 5 6 Y 0.93776497374781 0.31250000000000 0.89100545293352 88.906 > 5 7 Y 0.93776497374781 0.56250000000000 0.89100545293352 88.906 > 5 8 Y 0.93776497374781 0.81250000000000 0.89100545293352 88.906 > 5 9 Y 0.56223502625219 0.18750000000000 0.39100545293352 88.906 > 9 10 Y 0.56223502625219 0.43750000000000 0.39100545293352 88.906 > 9 11 Y 0.56223502625219 0.68750000000000 0.39100545293352 88.906 > 9 12 Y 0.56223502625219 0.93750000000000 0.39100545293352 88.906 > 9 13 Y 0.43776497374781 0.06250000000000 0.60899454706648 88.906 > 13 14 Y 0.43776497374781 0.31250000000000 0.60899454706648 88.906 > 13 15 Y 0.43776497374781 0.56250000000000 0.60899454706648 88.906 > 13 16 Y 0.43776497374781 0.81250000000000 0.60899454706648 88.906 > 13 17 Y 0.92105661574864 0.06250000000000 0.40362630975228 88.906 > 17 18 Y 0.92105661574864 0.31250000000000 0.40362630975228 88.906 > 17 19 Y 0.92105661574864 0.56250000000000 0.40362630975228 88.906 > 17 20 Y 0.92105661574864 0.81250000000000 0.40362630975228 88.906 > 17 21 Y 0.07894338425135 0.18750000000000 0.59637369024772 88.906 > 21 22 Y 0.07894338425135 0.43750000000000 0.59637369024772 88.906 > 21 23 Y 0.07894338425135 0.68750000000000 0.59637369024772 88.906 > 21 24 Y 0.07894338425135 0.93750000000000 0.59637369024772 88.906 > 21 25 Y 0.42105661574865 0.06250000000000 0.09637369024772 88.906 > 25 26 Y 0.42105661574865 0.31250000000000 0.09637369024772 88.906 > 25 27 Y 0.42105661574865 0.56250000000000 0.09637369024772 88.906 > 25 28 Y 0.42105661574865 0.81250000000000 0.09637369024772 88.906 > 25 29 Y 0.57894338425136 0.18750000000000 0.90362630975228 88.906 > 29 30 Y 0.57894338425136 0.43750000000000 0.90362630975228 88.906 > 29 31 Y 0.57894338425136 0.68750000000000 0.90362630975228 88.906 > 29 32 Y 0.57894338425136 0.93750000000000 0.90362630975228 88.906 > 29 33 Te 0.52480562749553 0.06250000000000 0.78365730599769 127.600 > 33 34 Te 0.52480562749553 0.31250000000000 0.78365730599769 127.600 > 33 35 Te 0.52480562749553 0.56250000000000 0.78365730599769 127.600 > 33 36 Te 0.52480562749553 0.81250000000000 0.78365730599769 127.600 > 33 37 Te 0.47519437250447 0.18750000000000 0.21634269400231 127.600 > 37 38 Te 0.47519437250447 0.43750000000000 0.21634269400231 127.600 > 37 39 Te 0.47519437250447 0.68750000000000 0.21634269400231 127.600 > 37 40 Te 0.47519437250447 0.93750000000000 0.21634269400231 127.600 > 37 41 Te 0.02480562749553 0.06250000000000 0.71634269400231 127.600 > 41 42 Te 0.02480562749553 0.31250000000000 0.71634269400231 127.600 > 41 43 Te 0.02480562749553 0.56250000000000 0.71634269400231 127.600 > 41 44 Te 0.02480562749553 0.81250000000000 0.71634269400231 127.600 > 41 45 Te 0.97519437250447 0.18750000000000 0.28365730599769 127.600 > 45 46 Te 0.97519437250447 0.43750000000000 0.28365730599769 127.600 > 45 47 Te 0.97519437250447 0.68750000000000 0.28365730599769 127.600 > 45 48 Te 0.97519437250447 0.93750000000000 0.28365730599769 127.600 > 45 49 Te 0.91113172619880 0.06250000000000 0.07808635545650 127.600 > 49 50 Te 0.91113172619880 0.31250000000000 0.07808635545650 127.600 > 49 51 Te 0.91113172619880 0.56250000000000 0.07808635545650 127.600 > 49 52 Te 0.91113172619880 0.81250000000000 0.07808635545650 127.600 > 49 53 Te 0.08886827380120 0.18750000000000 0.92191364454350 127.600 > 53 54 Te 0.08886827380120 0.43750000000000 0.92191364454350 127.600 > 53 55 Te 0.08886827380120 0.68750000000000 0.92191364454350 127.600 > 53 56 Te 0.08886827380120 0.93750000000000 0.92191364454350 127.600 > 53 57 Te 0.41113172619880 0.06250000000000 0.42191364454350 127.600 > 57 58 Te 0.41113172619880 0.31250000000000 0.42191364454350 127.600 > 57 59 Te 0.41113172619880 0.56250000000000 0.42191364454350 127.600 > 57 60 Te 0.41113172619880 0.81250000000000 0.42191364454350 127.600 > 57 61 Te 0.58886827380120 0.18750000000000 0.57808635545650 127.600 > 61 62 Te 0.58886827380120 0.43750000000000 0.57808635545650 127.600 > 61 63 Te 0.58886827380120 0.68750000000000 0.57808635545650 127.600 > 61 64 Te 0.58886827380120 0.93750000000000 0.57808635545650 127.600 > 61 65 Te 0.70707346667168 0.06250000000000 0.33724205921211 127.600 > 65 66 Te 0.70707346667168 0.31250000000000 0.33724205921211 127.600 > 65 67 Te 0.70707346667168 0.56250000000000 0.33724205921211 127.600 > 65 68 Te 0.70707346667168 0.81250000000000 0.33724205921211 127.600 > 65 69 Te 0.29292653332832 0.18750000000000 0.66275794078789 127.600 > 69 70 Te 0.29292653332832 0.43750000000000 0.66275794078789 127.600 > 69 71 Te 0.29292653332832 0.68750000000000 0.66275794078789 127.600 > 69 72 Te 0.29292653332832 0.93750000000000 0.66275794078789 127.600 > 69 73 Te 0.20707346667168 0.06250000000000 0.16275794078789 127.600 > 73 74 Te 0.20707346667168 0.31250000000000 0.16275794078789 127.600 > 73 75 Te 0.20707346667168 0.56250000000000 0.16275794078789 127.600 > 73 76 Te 0.20707346667168 0.81250000000000 0.16275794078789 127.600 > 73 77 Te 0.79292653332832 0.18750000000000 0.83724205921211 127.600 > 77 78 Te 0.79292653332832 0.43750000000000 0.83724205921211 127.600 > 77 79 Te 0.79292653332832 0.68750000000000 0.83724205921211 127.600 > 77 80 Te 0.79292653332832 0.93750000000000 0.83724205921211 127.600 > 77 81 Te 0.62993867457126 0.06250000000000 0.02755290719034 127.600 > 81 82 Te 0.62993867457126 0.31250000000000 0.02755290719034 127.600 > 81 83 Te 0.62993867457126 0.56250000000000 0.02755290719034 127.600 > 81 84 Te 0.62993867457126 0.81250000000000 0.02755290719034 127.600 > 81 85 Te 0.37006132542874 0.18750000000000 0.97244709280966 127.600 > 85 86 Te 0.37006132542874 0.43750000000000 0.97244709280966 127.600 > 85 87 Te 0.37006132542874 0.68750000000000 0.97244709280966 127.600 > 85 88 Te 0.37006132542874 0.93750000000000 0.97244709280966 127.600 > 85 89 Te 0.12993867457126 0.06250000000000 0.47244709280966 127.600 > 89 90 Te 0.12993867457126 0.31250000000000 0.47244709280966 127.600 > 89 91 Te 0.12993867457126 0.56250000000000 0.47244709280966 127.600 > 89 92 Te 0.12993867457126 0.81250000000000 0.47244709280966 127.600 > 89 93 Te 0.87006132542874 0.18750000000000 0.52755290719034 127.600 > 93 94 Te 0.87006132542874 0.43750000000000 0.52755290719034 127.600 > 93 95 Te 0.87006132542874 0.68750000000000 0.52755290719034 127.600 > 93 96 Te 0.87006132542874 0.93750000000000 0.52755290719034 127.600 > 93 97 Ba 0.74108791364937 0.18750000000000 0.16876041216308 137.327 > 97 98 Ba 0.74108791364937 0.43750000000000 0.16876041216308 137.327 > 97 99 Ba 0.74108791364937 0.68750000000000 0.16876041216308 137.327 > 97 100 Ba 0.74108791364937 0.93750000000000 0.16876041216308 137.327 > 97 101 Ba 0.25891208635063 0.06250000000000 0.83123958783692 137.327 > 101 102 Ba 0.25891208635063 0.31250000000000 0.83123958783692 137.327 > 101 103 Ba 0.25891208635063 0.56250000000000 0.83123958783692 137.327 > 101 104 Ba 0.25891208635063 0.81250000000000 0.83123958783692 137.327 > 101 105 Ba 0.24108791364937 0.18750000000000 0.33123958783692 137.327 > 105 106 Ba 0.24108791364937 0.43750000000000 0.33123958783692 137.327 > 105 107 Ba 0.24108791364937 0.68750000000000 0.33123958783692 137.327 > 105 108 Ba 0.24108791364937 0.93750000000000 0.33123958783692 137.327 > 105 109 Ba 0.75891208635063 0.06250000000000 0.66876041216308 137.327 > 109 110 Ba 0.75891208635063 0.31250000000000 0.66876041216308 137.327 > 109 111 Ba 0.75891208635063 0.56250000000000 0.66876041216308 137.327 > 109 112 Ba 0.75891208635063 0.81250000000000 0.66876041216308 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5305127 0.0000000 0.0000000 0.0000000 10.3768491 0.0000000 0.0000000 0.0000000 9.6848165 -------------------------- Born effective charges -------------------------- 1 Y 3.6207111 0.0000000 0.2290844 0.0000000 4.7546535 0.0000000 0.1441041 0.0000000 4.6497053 2 Y 3.6207111 0.0000000 0.2290844 0.0000000 4.7546535 0.0000000 0.1441041 0.0000000 4.6497053 3 Y 3.6207111 0.0000000 -0.2290844 0.0000000 4.7546535 0.0000000 -0.1441041 0.0000000 4.6497053 4 Y 3.6207111 0.0000000 -0.2290844 0.0000000 4.7546535 0.0000000 -0.1441041 0.0000000 4.6497053 5 Y 3.7352082 0.0000000 0.3742340 0.0000000 5.0503582 0.0000000 0.2485095 0.0000000 3.8244787 6 Y 3.7352082 0.0000000 0.3742340 0.0000000 5.0503582 0.0000000 0.2485095 0.0000000 3.8244787 7 Y 3.7352082 0.0000000 -0.3742340 0.0000000 5.0503582 0.0000000 -0.2485095 0.0000000 3.8244787 8 Y 3.7352082 0.0000000 -0.3742340 0.0000000 5.0503582 0.0000000 -0.2485095 0.0000000 3.8244787 9 Te -1.9580563 0.0000000 -0.5503125 0.0000000 -2.7521436 0.0000000 -0.7410484 0.0000000 -3.6616605 10 Te -1.9580563 0.0000000 -0.5503125 0.0000000 -2.7521436 0.0000000 -0.7410484 0.0000000 -3.6616605 11 Te -1.9580563 0.0000000 0.5503125 0.0000000 -2.7521436 0.0000000 0.7410484 0.0000000 -3.6616605 12 Te -1.9580563 0.0000000 0.5503125 0.0000000 -2.7521436 0.0000000 0.7410484 0.0000000 -3.6616605 13 Te -2.6826458 0.0000000 -0.0513650 0.0000000 -3.0439390 0.0000000 -0.2048952 0.0000000 -2.6252866 14 Te -2.6826458 0.0000000 -0.0513650 0.0000000 -3.0439390 0.0000000 -0.2048952 0.0000000 -2.6252866 15 Te -2.6826458 0.0000000 0.0513650 0.0000000 -3.0439390 0.0000000 0.2048952 0.0000000 -2.6252866 16 Te -2.6826458 0.0000000 0.0513650 0.0000000 -3.0439390 0.0000000 0.2048952 0.0000000 -2.6252866 17 Te -3.5178922 0.0000000 0.2161102 0.0000000 -3.3176987 0.0000000 0.1901121 0.0000000 -2.2660943 18 Te -3.5178922 0.0000000 0.2161102 0.0000000 -3.3176987 0.0000000 0.1901121 0.0000000 -2.2660943 19 Te -3.5178922 0.0000000 -0.2161102 0.0000000 -3.3176987 0.0000000 -0.1901121 0.0000000 -2.2660943 20 Te -3.5178922 0.0000000 -0.2161102 0.0000000 -3.3176987 0.0000000 -0.1901121 0.0000000 -2.2660943 21 Te -2.3158460 0.0000000 -0.1649469 0.0000000 -3.2746769 0.0000000 -0.1564238 0.0000000 -2.8973385 22 Te -2.3158460 0.0000000 -0.1649469 0.0000000 -3.2746769 0.0000000 -0.1564238 0.0000000 -2.8973385 23 Te -2.3158460 0.0000000 0.1649469 0.0000000 -3.2746769 0.0000000 0.1564238 0.0000000 -2.8973385 24 Te -2.3158460 0.0000000 0.1649469 0.0000000 -3.2746769 0.0000000 0.1564238 0.0000000 -2.8973385 25 Ba 3.1185210 0.0000000 -0.0498010 0.0000000 2.5834464 0.0000000 0.1920988 0.0000000 2.9761961 26 Ba 3.1185210 0.0000000 -0.0498010 0.0000000 2.5834464 0.0000000 0.1920988 0.0000000 2.9761961 27 Ba 3.1185210 0.0000000 0.0498010 0.0000000 2.5834464 0.0000000 -0.1920988 0.0000000 2.9761961 28 Ba 3.1185210 0.0000000 0.0498010 0.0000000 2.5834464 0.0000000 -0.1920988 0.0000000 2.9761961 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:52:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:52:28]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.595370349999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.417365929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.028488579999998 Atomic positions (fractional): 1 Y 0.06223502625219 0.75000000000000 0.10899454706648 88.906 2 Y 0.93776497374781 0.25000000000000 0.89100545293352 88.906 3 Y 0.56223502625219 0.75000000000000 0.39100545293352 88.906 4 Y 0.43776497374781 0.25000000000000 0.60899454706648 88.906 5 Y 0.92105661574864 0.25000000000000 0.40362630975228 88.906 6 Y 0.07894338425135 0.75000000000000 0.59637369024772 88.906 7 Y 0.42105661574865 0.25000000000000 0.09637369024772 88.906 8 Y 0.57894338425136 0.75000000000000 0.90362630975228 88.906 9 Te 0.52480562749553 0.25000000000000 0.78365730599769 127.600 10 Te 0.47519437250447 0.75000000000000 0.21634269400231 127.600 11 Te 0.02480562749553 0.25000000000000 0.71634269400231 127.600 12 Te 0.97519437250447 0.75000000000000 0.28365730599769 127.600 13 Te 0.91113172619880 0.25000000000000 0.07808635545650 127.600 14 Te 0.08886827380120 0.75000000000000 0.92191364454350 127.600 15 Te 0.41113172619880 0.25000000000000 0.42191364454350 127.600 16 Te 0.58886827380120 0.75000000000000 0.57808635545650 127.600 17 Te 0.70707346667168 0.25000000000000 0.33724205921211 127.600 18 Te 0.29292653332832 0.75000000000000 0.66275794078789 127.600 19 Te 0.20707346667168 0.25000000000000 0.16275794078789 127.600 20 Te 0.79292653332832 0.75000000000000 0.83724205921211 127.600 21 Te 0.62993867457126 0.25000000000000 0.02755290719034 127.600 22 Te 0.37006132542874 0.75000000000000 0.97244709280966 127.600 23 Te 0.12993867457126 0.25000000000000 0.47244709280966 127.600 24 Te 0.87006132542874 0.75000000000000 0.52755290719034 127.600 25 Ba 0.74108791364937 0.75000000000000 0.16876041216308 137.327 26 Ba 0.25891208635063 0.25000000000000 0.83123958783692 137.327 27 Ba 0.24108791364937 0.75000000000000 0.33123958783692 137.327 28 Ba 0.75891208635063 0.25000000000000 0.66876041216308 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.595370349999998 0.000000000000000 0.000000000000000 b 0.000000000000000 17.669463719999996 0.000000000000000 c 0.000000000000000 0.000000000000000 16.028488579999998 Atomic positions (fractional): 1 Y 0.06223502625219 0.18750000000000 0.10899454706648 88.906 > 1 2 Y 0.06223502625219 0.43750000000000 0.10899454706648 88.906 > 1 3 Y 0.06223502625219 0.68750000000000 0.10899454706648 88.906 > 1 4 Y 0.06223502625219 0.93750000000000 0.10899454706648 88.906 > 1 5 Y 0.93776497374781 0.06250000000000 0.89100545293352 88.906 > 5 6 Y 0.93776497374781 0.31250000000000 0.89100545293352 88.906 > 5 7 Y 0.93776497374781 0.56250000000000 0.89100545293352 88.906 > 5 8 Y 0.93776497374781 0.81250000000000 0.89100545293352 88.906 > 5 9 Y 0.56223502625219 0.18750000000000 0.39100545293352 88.906 > 9 10 Y 0.56223502625219 0.43750000000000 0.39100545293352 88.906 > 9 11 Y 0.56223502625219 0.68750000000000 0.39100545293352 88.906 > 9 12 Y 0.56223502625219 0.93750000000000 0.39100545293352 88.906 > 9 13 Y 0.43776497374781 0.06250000000000 0.60899454706648 88.906 > 13 14 Y 0.43776497374781 0.31250000000000 0.60899454706648 88.906 > 13 15 Y 0.43776497374781 0.56250000000000 0.60899454706648 88.906 > 13 16 Y 0.43776497374781 0.81250000000000 0.60899454706648 88.906 > 13 17 Y 0.92105661574864 0.06250000000000 0.40362630975228 88.906 > 17 18 Y 0.92105661574864 0.31250000000000 0.40362630975228 88.906 > 17 19 Y 0.92105661574864 0.56250000000000 0.40362630975228 88.906 > 17 20 Y 0.92105661574864 0.81250000000000 0.40362630975228 88.906 > 17 21 Y 0.07894338425135 0.18750000000000 0.59637369024772 88.906 > 21 22 Y 0.07894338425135 0.43750000000000 0.59637369024772 88.906 > 21 23 Y 0.07894338425135 0.68750000000000 0.59637369024772 88.906 > 21 24 Y 0.07894338425135 0.93750000000000 0.59637369024772 88.906 > 21 25 Y 0.42105661574865 0.06250000000000 0.09637369024772 88.906 > 25 26 Y 0.42105661574865 0.31250000000000 0.09637369024772 88.906 > 25 27 Y 0.42105661574865 0.56250000000000 0.09637369024772 88.906 > 25 28 Y 0.42105661574865 0.81250000000000 0.09637369024772 88.906 > 25 29 Y 0.57894338425136 0.18750000000000 0.90362630975228 88.906 > 29 30 Y 0.57894338425136 0.43750000000000 0.90362630975228 88.906 > 29 31 Y 0.57894338425136 0.68750000000000 0.90362630975228 88.906 > 29 32 Y 0.57894338425136 0.93750000000000 0.90362630975228 88.906 > 29 33 Te 0.52480562749553 0.06250000000000 0.78365730599769 127.600 > 33 34 Te 0.52480562749553 0.31250000000000 0.78365730599769 127.600 > 33 35 Te 0.52480562749553 0.56250000000000 0.78365730599769 127.600 > 33 36 Te 0.52480562749553 0.81250000000000 0.78365730599769 127.600 > 33 37 Te 0.47519437250447 0.18750000000000 0.21634269400231 127.600 > 37 38 Te 0.47519437250447 0.43750000000000 0.21634269400231 127.600 > 37 39 Te 0.47519437250447 0.68750000000000 0.21634269400231 127.600 > 37 40 Te 0.47519437250447 0.93750000000000 0.21634269400231 127.600 > 37 41 Te 0.02480562749553 0.06250000000000 0.71634269400231 127.600 > 41 42 Te 0.02480562749553 0.31250000000000 0.71634269400231 127.600 > 41 43 Te 0.02480562749553 0.56250000000000 0.71634269400231 127.600 > 41 44 Te 0.02480562749553 0.81250000000000 0.71634269400231 127.600 > 41 45 Te 0.97519437250447 0.18750000000000 0.28365730599769 127.600 > 45 46 Te 0.97519437250447 0.43750000000000 0.28365730599769 127.600 > 45 47 Te 0.97519437250447 0.68750000000000 0.28365730599769 127.600 > 45 48 Te 0.97519437250447 0.93750000000000 0.28365730599769 127.600 > 45 49 Te 0.91113172619880 0.06250000000000 0.07808635545650 127.600 > 49 50 Te 0.91113172619880 0.31250000000000 0.07808635545650 127.600 > 49 51 Te 0.91113172619880 0.56250000000000 0.07808635545650 127.600 > 49 52 Te 0.91113172619880 0.81250000000000 0.07808635545650 127.600 > 49 53 Te 0.08886827380120 0.18750000000000 0.92191364454350 127.600 > 53 54 Te 0.08886827380120 0.43750000000000 0.92191364454350 127.600 > 53 55 Te 0.08886827380120 0.68750000000000 0.92191364454350 127.600 > 53 56 Te 0.08886827380120 0.93750000000000 0.92191364454350 127.600 > 53 57 Te 0.41113172619880 0.06250000000000 0.42191364454350 127.600 > 57 58 Te 0.41113172619880 0.31250000000000 0.42191364454350 127.600 > 57 59 Te 0.41113172619880 0.56250000000000 0.42191364454350 127.600 > 57 60 Te 0.41113172619880 0.81250000000000 0.42191364454350 127.600 > 57 61 Te 0.58886827380120 0.18750000000000 0.57808635545650 127.600 > 61 62 Te 0.58886827380120 0.43750000000000 0.57808635545650 127.600 > 61 63 Te 0.58886827380120 0.68750000000000 0.57808635545650 127.600 > 61 64 Te 0.58886827380120 0.93750000000000 0.57808635545650 127.600 > 61 65 Te 0.70707346667168 0.06250000000000 0.33724205921211 127.600 > 65 66 Te 0.70707346667168 0.31250000000000 0.33724205921211 127.600 > 65 67 Te 0.70707346667168 0.56250000000000 0.33724205921211 127.600 > 65 68 Te 0.70707346667168 0.81250000000000 0.33724205921211 127.600 > 65 69 Te 0.29292653332832 0.18750000000000 0.66275794078789 127.600 > 69 70 Te 0.29292653332832 0.43750000000000 0.66275794078789 127.600 > 69 71 Te 0.29292653332832 0.68750000000000 0.66275794078789 127.600 > 69 72 Te 0.29292653332832 0.93750000000000 0.66275794078789 127.600 > 69 73 Te 0.20707346667168 0.06250000000000 0.16275794078789 127.600 > 73 74 Te 0.20707346667168 0.31250000000000 0.16275794078789 127.600 > 73 75 Te 0.20707346667168 0.56250000000000 0.16275794078789 127.600 > 73 76 Te 0.20707346667168 0.81250000000000 0.16275794078789 127.600 > 73 77 Te 0.79292653332832 0.18750000000000 0.83724205921211 127.600 > 77 78 Te 0.79292653332832 0.43750000000000 0.83724205921211 127.600 > 77 79 Te 0.79292653332832 0.68750000000000 0.83724205921211 127.600 > 77 80 Te 0.79292653332832 0.93750000000000 0.83724205921211 127.600 > 77 81 Te 0.62993867457126 0.06250000000000 0.02755290719034 127.600 > 81 82 Te 0.62993867457126 0.31250000000000 0.02755290719034 127.600 > 81 83 Te 0.62993867457126 0.56250000000000 0.02755290719034 127.600 > 81 84 Te 0.62993867457126 0.81250000000000 0.02755290719034 127.600 > 81 85 Te 0.37006132542874 0.18750000000000 0.97244709280966 127.600 > 85 86 Te 0.37006132542874 0.43750000000000 0.97244709280966 127.600 > 85 87 Te 0.37006132542874 0.68750000000000 0.97244709280966 127.600 > 85 88 Te 0.37006132542874 0.93750000000000 0.97244709280966 127.600 > 85 89 Te 0.12993867457126 0.06250000000000 0.47244709280966 127.600 > 89 90 Te 0.12993867457126 0.31250000000000 0.47244709280966 127.600 > 89 91 Te 0.12993867457126 0.56250000000000 0.47244709280966 127.600 > 89 92 Te 0.12993867457126 0.81250000000000 0.47244709280966 127.600 > 89 93 Te 0.87006132542874 0.18750000000000 0.52755290719034 127.600 > 93 94 Te 0.87006132542874 0.43750000000000 0.52755290719034 127.600 > 93 95 Te 0.87006132542874 0.68750000000000 0.52755290719034 127.600 > 93 96 Te 0.87006132542874 0.93750000000000 0.52755290719034 127.600 > 93 97 Ba 0.74108791364937 0.18750000000000 0.16876041216308 137.327 > 97 98 Ba 0.74108791364937 0.43750000000000 0.16876041216308 137.327 > 97 99 Ba 0.74108791364937 0.68750000000000 0.16876041216308 137.327 > 97 100 Ba 0.74108791364937 0.93750000000000 0.16876041216308 137.327 > 97 101 Ba 0.25891208635063 0.06250000000000 0.83123958783692 137.327 > 101 102 Ba 0.25891208635063 0.31250000000000 0.83123958783692 137.327 > 101 103 Ba 0.25891208635063 0.56250000000000 0.83123958783692 137.327 > 101 104 Ba 0.25891208635063 0.81250000000000 0.83123958783692 137.327 > 101 105 Ba 0.24108791364937 0.18750000000000 0.33123958783692 137.327 > 105 106 Ba 0.24108791364937 0.43750000000000 0.33123958783692 137.327 > 105 107 Ba 0.24108791364937 0.68750000000000 0.33123958783692 137.327 > 105 108 Ba 0.24108791364937 0.93750000000000 0.33123958783692 137.327 > 105 109 Ba 0.75891208635063 0.06250000000000 0.66876041216308 137.327 > 109 110 Ba 0.75891208635063 0.31250000000000 0.66876041216308 137.327 > 109 111 Ba 0.75891208635063 0.56250000000000 0.66876041216308 137.327 > 109 112 Ba 0.75891208635063 0.81250000000000 0.66876041216308 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.5305127 0.0000000 0.0000000 0.0000000 10.3768491 0.0000000 0.0000000 0.0000000 9.6848165 -------------------------- Born effective charges -------------------------- 1 Y 3.6207111 0.0000000 0.2290844 0.0000000 4.7546535 0.0000000 0.1441041 0.0000000 4.6497053 2 Y 3.6207111 0.0000000 0.2290844 0.0000000 4.7546535 0.0000000 0.1441041 0.0000000 4.6497053 3 Y 3.6207111 0.0000000 -0.2290844 0.0000000 4.7546535 0.0000000 -0.1441041 0.0000000 4.6497053 4 Y 3.6207111 0.0000000 -0.2290844 0.0000000 4.7546535 0.0000000 -0.1441041 0.0000000 4.6497053 5 Y 3.7352082 0.0000000 0.3742340 0.0000000 5.0503582 0.0000000 0.2485095 0.0000000 3.8244787 6 Y 3.7352082 0.0000000 0.3742340 0.0000000 5.0503582 0.0000000 0.2485095 0.0000000 3.8244787 7 Y 3.7352082 0.0000000 -0.3742340 0.0000000 5.0503582 0.0000000 -0.2485095 0.0000000 3.8244787 8 Y 3.7352082 0.0000000 -0.3742340 0.0000000 5.0503582 0.0000000 -0.2485095 0.0000000 3.8244787 9 Te -1.9580563 0.0000000 -0.5503125 0.0000000 -2.7521436 0.0000000 -0.7410484 0.0000000 -3.6616605 10 Te -1.9580563 0.0000000 -0.5503125 0.0000000 -2.7521436 0.0000000 -0.7410484 0.0000000 -3.6616605 11 Te -1.9580563 0.0000000 0.5503125 0.0000000 -2.7521436 0.0000000 0.7410484 0.0000000 -3.6616605 12 Te -1.9580563 0.0000000 0.5503125 0.0000000 -2.7521436 0.0000000 0.7410484 0.0000000 -3.6616605 13 Te -2.6826458 0.0000000 -0.0513650 0.0000000 -3.0439390 0.0000000 -0.2048952 0.0000000 -2.6252866 14 Te -2.6826458 0.0000000 -0.0513650 0.0000000 -3.0439390 0.0000000 -0.2048952 0.0000000 -2.6252866 15 Te -2.6826458 0.0000000 0.0513650 0.0000000 -3.0439390 0.0000000 0.2048952 0.0000000 -2.6252866 16 Te -2.6826458 0.0000000 0.0513650 0.0000000 -3.0439390 0.0000000 0.2048952 0.0000000 -2.6252866 17 Te -3.5178922 0.0000000 0.2161102 0.0000000 -3.3176987 0.0000000 0.1901121 0.0000000 -2.2660943 18 Te -3.5178922 0.0000000 0.2161102 0.0000000 -3.3176987 0.0000000 0.1901121 0.0000000 -2.2660943 19 Te -3.5178922 0.0000000 -0.2161102 0.0000000 -3.3176987 0.0000000 -0.1901121 0.0000000 -2.2660943 20 Te -3.5178922 0.0000000 -0.2161102 0.0000000 -3.3176987 0.0000000 -0.1901121 0.0000000 -2.2660943 21 Te -2.3158460 0.0000000 -0.1649469 0.0000000 -3.2746769 0.0000000 -0.1564238 0.0000000 -2.8973385 22 Te -2.3158460 0.0000000 -0.1649469 0.0000000 -3.2746769 0.0000000 -0.1564238 0.0000000 -2.8973385 23 Te -2.3158460 0.0000000 0.1649469 0.0000000 -3.2746769 0.0000000 0.1564238 0.0000000 -2.8973385 24 Te -2.3158460 0.0000000 0.1649469 0.0000000 -3.2746769 0.0000000 0.1564238 0.0000000 -2.8973385 25 Ba 3.1185210 0.0000000 -0.0498010 0.0000000 2.5834464 0.0000000 0.1920988 0.0000000 2.9761961 26 Ba 3.1185210 0.0000000 -0.0498010 0.0000000 2.5834464 0.0000000 0.1920988 0.0000000 2.9761961 27 Ba 3.1185210 0.0000000 0.0498010 0.0000000 2.5834464 0.0000000 -0.1920988 0.0000000 2.9761961 28 Ba 3.1185210 0.0000000 0.0498010 0.0000000 2.5834464 0.0000000 -0.1920988 0.0000000 2.9761961 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 11 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.42, Number of G-points: 293, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 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 0.837 ( 0.000 0.000 0.000) 0.000 0.954 ( 0.000 0.000 0.000) 0.000 1.015 ( 0.000 0.000 0.000) 0.000 1.079 ( 0.000 0.000 0.000) 0.000 1.093 ( 0.000 0.000 0.000) 0.000 1.142 ( 0.000 0.000 0.000) 0.000 1.241 ( 0.000 0.000 0.000) 0.000 1.306 ( 0.000 0.000 0.000) 0.000 1.341 ( 0.000 0.000 0.000) 0.000 1.382 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.439 ( 0.000 0.000 0.000) 0.000 1.503 ( 0.000 0.000 0.000) 0.000 1.513 ( 0.000 0.000 0.000) 0.000 1.531 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.673 ( 0.000 0.000 0.000) 0.000 1.886 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.960 ( 0.000 0.000 0.000) 0.000 1.976 ( 0.000 0.000 0.000) 0.000 2.021 ( 0.000 0.000 0.000) 0.000 2.108 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.161 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.346 ( 0.000 0.000 0.000) 0.000 2.396 ( 0.000 0.000 0.000) 0.000 2.485 ( 0.000 0.000 0.000) 0.000 2.577 ( 0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 0.000 0.000) 0.000 2.745 ( 0.000 0.000 0.000) 0.000 2.775 ( 0.000 0.000 0.000) 0.000 2.778 ( 0.000 0.000 0.000) 0.000 2.813 ( 0.000 0.000 0.000) 0.000 2.825 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 2.882 ( 0.000 0.000 0.000) 0.000 2.914 ( 0.000 0.000 0.000) 0.000 2.959 ( 0.000 0.000 0.000) 0.000 2.961 ( 0.000 0.000 0.000) 0.000 2.971 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.061 ( 0.000 0.000 0.000) 0.000 3.071 ( 0.000 0.000 0.000) 0.000 3.128 ( 0.000 0.000 0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 3.492 ( 0.000 0.000 0.000) 0.000 3.527 ( 0.000 0.000 0.000) 0.000 3.533 ( 0.000 0.000 0.000) 0.000 3.649 ( 0.000 0.000 0.000) 0.000 3.732 ( 0.000 0.000 0.000) 0.000 3.749 ( 0.000 0.000 0.000) 0.000 3.763 ( 0.000 0.000 0.000) 0.000 3.768 ( 0.000 0.000 0.000) 0.000 3.774 ( 0.000 0.000 0.000) 0.000 3.778 ( 0.000 0.000 0.000) 0.000 3.875 ( 0.000 0.000 0.000) 0.000 3.932 ( 0.000 0.000 0.000) 0.000 3.944 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 3.960 ( 0.000 0.000 0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.240 ( 0.000 0.000 0.000) 0.000 4.302 ( 0.000 0.000 0.000) 0.000 4.427 ( 0.000 0.000 0.000) 0.000 4.570 ( 0.000 0.000 0.000) 0.000 4.578 ( 0.000 0.000 0.000) 0.000 4.803 ( 0.000 0.000 0.000) 0.000 4.804 ( 0.000 0.000 0.000) 0.000 5.081 ( 0.000 0.000 0.000) 0.000 5.093 ( 0.000 0.000 0.000) 0.000 5.199 ( 0.000 0.000 0.000) 0.000 5.293 ( 0.000 0.000 0.000) 0.000 5.319 ( 0.000 0.000 0.000) 0.000 5.467 ( 0.000 0.000 0.000) 0.000 5.558 ( 0.000 0.000 0.000) 0.000 5.589 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.311 ( 16.594 0.000 0.000) 16.594 0.365 ( 19.326 0.000 0.000) 19.326 0.599 ( 31.246 0.000 0.000) 31.246 0.839 ( -8.589 0.000 0.000) 8.589 0.917 ( 4.514 0.000 0.000) 4.514 0.943 ( -8.904 0.000 0.000) 8.904 1.033 ( -2.955 0.000 0.000) 2.955 1.114 ( -1.631 0.000 0.000) 1.631 1.140 ( 4.843 0.000 0.000) 4.843 1.225 ( -3.830 0.000 0.000) 3.830 1.232 ( -2.642 0.000 0.000) 2.642 1.308 ( -2.732 0.000 0.000) 2.732 1.424 ( -6.428 0.000 0.000) 6.428 1.450 ( 2.464 0.000 0.000) 2.464 1.459 ( 1.464 0.000 0.000) 1.464 1.479 ( 5.986 0.000 0.000) 5.986 1.520 ( -5.285 0.000 0.000) 5.285 1.530 ( 1.809 0.000 0.000) 1.809 1.583 ( -1.164 0.000 0.000) 1.164 1.705 ( -4.338 0.000 0.000) 4.338 1.856 ( -3.669 0.000 0.000) 3.669 1.907 ( 1.451 0.000 0.000) 1.451 1.955 ( 6.272 0.000 0.000) 6.272 1.972 ( -0.845 0.000 0.000) 0.845 2.005 ( 4.643 0.000 0.000) 4.643 2.081 ( -2.075 0.000 0.000) 2.075 2.136 ( 0.995 0.000 0.000) 0.995 2.201 ( -5.349 0.000 0.000) 5.349 2.210 ( 3.481 0.000 0.000) 3.481 2.231 ( -5.372 0.000 0.000) 5.372 2.252 ( -8.411 0.000 0.000) 8.411 2.328 ( -2.672 0.000 0.000) 2.672 2.457 ( 4.314 0.000 0.000) 4.314 2.505 ( -8.002 0.000 0.000) 8.002 2.542 ( -9.562 0.000 0.000) 9.562 2.575 ( -0.060 0.000 0.000) 0.060 2.735 ( 1.872 0.000 0.000) 1.872 2.766 ( 0.120 0.000 0.000) 0.120 2.780 ( 3.026 0.000 0.000) 3.026 2.828 ( -0.080 0.000 0.000) 0.080 2.829 ( 0.308 0.000 0.000) 0.308 2.856 ( -3.673 0.000 0.000) 3.673 2.866 ( 2.588 0.000 0.000) 2.588 2.887 ( 0.459 0.000 0.000) 0.459 2.925 ( 7.161 0.000 0.000) 7.161 2.958 ( 0.335 0.000 0.000) 0.335 2.970 ( -0.096 0.000 0.000) 0.096 2.994 ( 1.607 0.000 0.000) 1.607 3.047 ( -2.473 0.000 0.000) 2.473 3.051 ( 0.790 0.000 0.000) 0.790 3.112 ( 0.830 0.000 0.000) 0.830 3.112 ( -1.611 0.000 0.000) 1.611 3.323 ( 1.232 0.000 0.000) 1.232 3.496 ( -1.941 0.000 0.000) 1.941 3.578 ( 3.957 0.000 0.000) 3.957 3.580 ( 3.368 0.000 0.000) 3.368 3.672 ( 3.702 0.000 0.000) 3.702 3.735 ( 0.324 0.000 0.000) 0.324 3.750 ( 0.280 0.000 0.000) 0.280 3.756 ( -0.617 0.000 0.000) 0.617 3.769 ( 0.075 0.000 0.000) 0.075 3.773 ( -0.097 0.000 0.000) 0.097 3.801 ( 1.513 0.000 0.000) 1.513 3.857 ( -1.794 0.000 0.000) 1.794 3.933 ( 0.113 0.000 0.000) 0.113 3.941 ( -0.234 0.000 0.000) 0.234 3.951 ( 0.335 0.000 0.000) 0.335 3.960 ( -0.067 0.000 0.000) 0.067 4.235 ( 3.560 0.000 0.000) 3.560 4.249 ( 0.923 0.000 0.000) 0.923 4.461 ( 3.337 0.000 0.000) 3.337 4.553 ( -0.648 0.000 0.000) 0.648 4.572 ( -1.165 0.000 0.000) 1.165 4.586 ( -0.553 0.000 0.000) 0.553 4.818 ( 1.777 0.000 0.000) 1.777 5.014 ( -6.071 0.000 0.000) 6.071 5.114 ( 2.390 0.000 0.000) 2.390 5.200 ( 0.027 0.000 0.000) 0.027 5.258 ( -4.443 0.000 0.000) 4.443 5.279 ( -3.037 0.000 0.000) 3.037 5.453 ( 1.557 0.000 0.000) 1.557 5.456 ( -0.149 0.000 0.000) 0.149 5.617 ( 2.015 0.000 0.000) 2.015 5.659 ( -0.793 0.000 0.000) 0.793 ======================= Grid point 2 (3/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( -14.907 0.000 0.000) 14.907 0.603 ( 14.907 0.000 0.000) 14.907 0.699 ( -16.498 0.000 0.000) 16.498 0.699 ( 16.498 0.000 0.000) 16.498 0.989 ( -4.190 0.000 0.000) 4.190 0.989 ( 4.190 0.000 0.000) 4.190 1.091 ( -10.738 0.000 0.000) 10.738 1.091 ( 10.738 0.000 0.000) 10.738 1.219 ( -20.508 0.000 0.000) 20.508 1.219 ( 20.508 0.000 0.000) 20.508 1.224 ( -0.809 0.000 0.000) 0.809 1.224 ( 0.809 0.000 0.000) 0.809 1.295 ( -4.707 0.000 0.000) 4.707 1.295 ( 4.707 0.000 0.000) 4.707 1.475 ( -0.016 0.000 0.000) 0.016 1.475 ( 0.016 0.000 0.000) 0.016 1.568 ( -2.471 0.000 0.000) 2.471 1.568 ( 2.471 0.000 0.000) 2.471 1.576 ( -4.068 0.000 0.000) 4.068 1.576 ( 4.068 0.000 0.000) 4.068 1.932 ( -3.602 0.000 0.000) 3.602 1.932 ( 3.602 0.000 0.000) 3.602 2.006 ( -8.296 0.000 0.000) 8.296 2.006 ( 8.296 0.000 0.000) 8.296 2.083 ( -7.070 0.000 0.000) 7.070 2.083 ( 7.070 0.000 0.000) 7.070 2.114 ( -6.710 0.000 0.000) 6.710 2.114 ( 6.710 0.000 0.000) 6.710 2.130 ( -0.716 0.000 0.000) 0.716 2.130 ( 0.716 0.000 0.000) 0.716 2.316 ( -7.680 0.000 0.000) 7.680 2.316 ( 7.680 0.000 0.000) 7.680 2.374 ( -7.238 0.000 0.000) 7.238 2.374 ( 7.238 0.000 0.000) 7.238 2.559 ( -2.409 0.000 0.000) 2.409 2.559 ( 2.409 0.000 0.000) 2.409 2.779 ( -1.733 0.000 0.000) 1.733 2.779 ( 1.733 0.000 0.000) 1.733 2.793 ( -0.704 0.000 0.000) 0.704 2.793 ( 0.704 0.000 0.000) 0.704 2.825 ( -1.241 0.000 0.000) 1.241 2.825 ( 1.241 0.000 0.000) 1.241 2.892 ( -0.163 0.000 0.000) 0.163 2.892 ( 0.163 0.000 0.000) 0.163 2.991 ( -3.100 0.000 0.000) 3.100 2.991 ( 3.100 0.000 0.000) 3.100 2.996 ( -1.239 0.000 0.000) 1.239 2.996 ( 1.239 0.000 0.000) 1.239 3.055 ( -5.931 0.000 0.000) 5.931 3.055 ( 5.931 0.000 0.000) 5.931 3.077 ( -1.942 0.000 0.000) 1.942 3.077 ( 1.942 0.000 0.000) 1.942 3.406 ( -6.306 0.000 0.000) 6.306 3.406 ( 6.306 0.000 0.000) 6.306 3.621 ( -0.106 0.000 0.000) 0.106 3.621 ( 0.106 0.000 0.000) 0.106 3.740 ( -2.149 0.000 0.000) 2.149 3.740 ( 2.149 0.000 0.000) 2.149 3.744 ( -0.616 0.000 0.000) 0.616 3.744 ( 0.616 0.000 0.000) 0.616 3.771 ( -0.140 0.000 0.000) 0.140 3.771 ( 0.140 0.000 0.000) 0.140 3.824 ( -1.392 0.000 0.000) 1.392 3.824 ( 1.392 0.000 0.000) 1.392 3.936 ( -0.245 0.000 0.000) 0.245 3.936 ( 0.245 0.000 0.000) 0.245 3.957 ( -0.260 0.000 0.000) 0.260 3.957 ( 0.260 0.000 0.000) 0.260 4.266 ( -0.377 0.000 0.000) 0.377 4.266 ( 0.377 0.000 0.000) 0.377 4.529 ( -3.368 0.000 0.000) 3.368 4.529 ( 3.368 0.000 0.000) 3.368 4.567 ( -1.449 0.000 0.000) 1.449 4.567 ( 1.449 0.000 0.000) 1.449 4.890 ( -6.210 0.000 0.000) 6.210 4.890 ( 6.210 0.000 0.000) 6.210 5.175 ( -3.952 0.000 0.000) 3.952 5.175 ( 3.952 0.000 0.000) 3.952 5.219 ( -2.644 0.000 0.000) 2.644 5.219 ( 2.644 0.000 0.000) 2.644 5.465 ( -0.403 0.000 0.000) 0.403 5.465 ( 0.403 0.000 0.000) 0.403 5.644 ( -0.905 0.000 0.000) 0.905 5.644 ( 0.905 0.000 0.000) 0.905 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 0.000 19.536 0.000) 19.536 0.442 ( 0.000 21.235 0.000) 21.235 0.748 ( 0.000 34.631 0.000) 34.631 0.907 ( 0.000 6.307 0.000) 6.307 1.022 ( 0.000 6.164 0.000) 6.164 1.056 ( 0.000 3.025 0.000) 3.025 1.120 ( 0.000 3.987 0.000) 3.987 1.162 ( 0.000 5.086 0.000) 5.086 1.272 ( 0.000 8.970 0.000) 8.970 1.285 ( 0.000 2.886 0.000) 2.886 1.317 ( 0.000 0.542 0.000) 0.542 1.342 ( 0.000 -2.063 0.000) 2.063 1.375 ( 0.000 7.280 0.000) 7.280 1.460 ( 0.000 3.273 0.000) 3.273 1.504 ( 0.000 -1.529 0.000) 1.529 1.529 ( 0.000 11.577 0.000) 11.577 1.532 ( 0.000 2.537 0.000) 2.537 1.605 ( 0.000 7.462 0.000) 7.462 1.714 ( 0.000 -8.447 0.000) 8.447 1.759 ( 0.000 6.754 0.000) 6.754 1.803 ( 0.000 12.498 0.000) 12.498 1.888 ( 0.000 0.025 0.000) 0.025 1.935 ( 0.000 0.269 0.000) 0.269 1.970 ( 0.000 -0.889 0.000) 0.889 2.112 ( 0.000 0.360 0.000) 0.360 2.135 ( 0.000 -5.807 0.000) 5.807 2.149 ( 0.000 2.746 0.000) 2.746 2.248 ( 0.000 -3.716 0.000) 3.716 2.256 ( 0.000 13.190 0.000) 13.190 2.280 ( 0.000 6.976 0.000) 6.976 2.325 ( 0.000 -0.987 0.000) 0.987 2.332 ( 0.000 0.454 0.000) 0.454 2.420 ( 0.000 2.045 0.000) 2.045 2.496 ( 0.000 -0.003 0.000) 0.003 2.575 ( 0.000 -0.576 0.000) 0.576 2.643 ( 0.000 0.208 0.000) 0.208 2.651 ( 0.000 -4.192 0.000) 4.192 2.703 ( 0.000 -3.139 0.000) 3.139 2.739 ( 0.000 -1.915 0.000) 1.915 2.771 ( 0.000 -0.206 0.000) 0.206 2.797 ( 0.000 -3.894 0.000) 3.894 2.799 ( 0.000 1.346 0.000) 1.346 2.855 ( 0.000 -2.114 0.000) 2.114 2.887 ( 0.000 -1.584 0.000) 1.584 2.938 ( 0.000 -0.327 0.000) 0.327 2.957 ( 0.000 2.399 0.000) 2.399 2.980 ( 0.000 5.466 0.000) 5.466 3.004 ( 0.000 4.590 0.000) 4.590 3.102 ( 0.000 2.548 0.000) 2.548 3.102 ( 0.000 2.681 0.000) 2.681 3.120 ( 0.000 4.361 0.000) 4.361 3.165 ( 0.000 2.809 0.000) 2.809 3.283 ( 0.000 -1.318 0.000) 1.318 3.431 ( 0.000 -4.246 0.000) 4.246 3.518 ( 0.000 -1.344 0.000) 1.344 3.529 ( 0.000 0.257 0.000) 0.257 3.632 ( 0.000 -0.778 0.000) 0.778 3.716 ( 0.000 -5.915 0.000) 5.915 3.723 ( 0.000 -2.796 0.000) 2.796 3.731 ( 0.000 -1.421 0.000) 1.421 3.890 ( 0.000 9.960 0.000) 9.960 3.913 ( 0.000 11.683 0.000) 11.683 3.915 ( 0.000 9.412 0.000) 9.412 4.016 ( 0.000 8.825 0.000) 8.825 4.037 ( 0.000 6.506 0.000) 6.506 4.062 ( 0.000 8.032 0.000) 8.032 4.116 ( 0.000 5.318 0.000) 5.318 4.251 ( 0.000 1.528 0.000) 1.528 4.275 ( 0.000 10.853 0.000) 10.853 4.343 ( 0.000 4.088 0.000) 4.088 4.401 ( 0.000 -2.507 0.000) 2.507 4.556 ( 0.000 -2.151 0.000) 2.151 4.631 ( 0.000 6.420 0.000) 6.420 4.781 ( 0.000 -2.379 0.000) 2.379 4.785 ( 0.000 -1.913 0.000) 1.913 5.016 ( 0.000 -6.987 0.000) 6.987 5.024 ( 0.000 -4.839 0.000) 4.839 5.131 ( 0.000 -6.006 0.000) 6.006 5.220 ( 0.000 -6.854 0.000) 6.854 5.258 ( 0.000 -5.562 0.000) 5.562 5.364 ( 0.000 -9.462 0.000) 9.462 5.458 ( 0.000 -8.788 0.000) 8.788 5.474 ( 0.000 -0.741 0.000) 0.741 5.493 ( 0.000 -8.484 0.000) 8.484 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.25 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 12.317 12.849 0.000) 17.799 0.532 ( 8.805 16.908 0.000) 19.063 0.911 ( 0.323 12.852 0.000) 12.856 0.937 ( 4.738 11.975 0.000) 12.879 0.978 ( 8.545 13.790 0.000) 16.223 1.023 ( -5.456 5.871 0.000) 8.014 1.087 ( -4.231 5.251 0.000) 6.743 1.148 ( -1.888 4.969 0.000) 5.316 1.173 ( -4.378 -0.910 0.000) 4.472 1.290 ( 2.829 7.333 0.000) 7.860 1.329 ( -3.184 3.220 0.000) 4.528 1.334 ( 0.867 2.262 0.000) 2.423 1.427 ( 1.882 2.735 0.000) 3.320 1.466 ( -3.641 4.616 0.000) 5.879 1.506 ( 4.021 3.984 0.000) 5.660 1.527 ( 0.545 8.846 0.000) 8.863 1.563 ( 2.897 0.699 0.000) 2.980 1.638 ( 2.954 8.491 0.000) 8.991 1.724 ( -1.298 -5.410 0.000) 5.563 1.740 ( -5.959 12.150 0.000) 13.532 1.803 ( 3.284 1.477 0.000) 3.601 1.854 ( -3.075 2.032 0.000) 3.685 1.949 ( 3.555 0.308 0.000) 3.568 1.954 ( -2.171 -2.115 0.000) 3.031 2.064 ( -5.561 -5.279 0.000) 7.668 2.110 ( -2.512 -1.094 0.000) 2.740 2.135 ( -1.278 5.181 0.000) 5.337 2.185 ( -1.473 5.434 0.000) 5.630 2.190 ( -4.751 -2.189 0.000) 5.231 2.248 ( -5.544 1.144 0.000) 5.661 2.313 ( 2.000 4.347 0.000) 4.785 2.354 ( -0.791 2.180 0.000) 2.319 2.472 ( 4.549 3.095 0.000) 5.502 2.524 ( 1.017 0.476 0.000) 1.122 2.563 ( -6.283 5.590 0.000) 8.410 2.582 ( -0.383 0.059 0.000) 0.388 2.634 ( 0.018 -1.825 0.000) 1.825 2.672 ( -0.472 -5.879 0.000) 5.898 2.727 ( -3.192 -2.748 0.000) 4.212 2.781 ( 0.751 -3.341 0.000) 3.424 2.802 ( 0.705 -1.731 0.000) 1.870 2.821 ( -3.173 -2.156 0.000) 3.836 2.848 ( 3.725 -2.547 0.000) 4.512 2.923 ( 2.680 -3.484 0.000) 4.395 2.968 ( 1.464 4.035 0.000) 4.293 2.972 ( 3.980 0.302 0.000) 3.991 2.992 ( 1.638 4.095 0.000) 4.411 3.006 ( 0.170 4.302 0.000) 4.305 3.082 ( -1.691 2.365 0.000) 2.908 3.099 ( 0.166 3.021 0.000) 3.026 3.143 ( -1.187 2.783 0.000) 3.026 3.160 ( -1.058 3.419 0.000) 3.579 3.303 ( 3.298 -0.744 0.000) 3.381 3.438 ( -0.857 -3.956 0.000) 4.048 3.564 ( 3.489 -1.244 0.000) 3.704 3.565 ( 2.936 -0.838 0.000) 3.054 3.654 ( 2.837 -0.854 0.000) 2.963 3.710 ( -0.375 -2.516 0.000) 2.544 3.713 ( -0.131 -5.820 0.000) 5.821 3.749 ( 0.307 -2.098 0.000) 2.120 3.896 ( 0.540 10.016 0.000) 10.031 3.910 ( 0.070 10.439 0.000) 10.440 3.920 ( 0.295 11.681 0.000) 11.685 4.000 ( -2.015 10.521 0.000) 10.712 4.050 ( 1.273 6.489 0.000) 6.613 4.067 ( 0.619 7.629 0.000) 7.654 4.114 ( -0.449 7.042 0.000) 7.056 4.202 ( -7.467 9.222 0.000) 11.866 4.285 ( 0.263 6.514 0.000) 6.519 4.309 ( 2.557 9.289 0.000) 9.635 4.438 ( 3.450 -2.372 0.000) 4.187 4.542 ( -1.294 -2.157 0.000) 2.516 4.622 ( -0.571 6.117 0.000) 6.144 4.688 ( -5.055 5.851 0.000) 7.732 4.787 ( 1.054 -3.279 0.000) 3.445 4.961 ( -5.822 -5.145 0.000) 7.770 5.041 ( 2.713 -6.692 0.000) 7.221 5.138 ( 0.766 -5.243 0.000) 5.298 5.191 ( -3.563 -6.523 0.000) 7.433 5.238 ( -2.750 -4.729 0.000) 5.471 5.358 ( 0.056 -8.835 0.000) 8.835 5.394 ( -2.020 -3.310 0.000) 3.877 5.513 ( 1.341 -9.290 0.000) 9.387 5.514 ( 1.076 -10.525 0.000) 10.580 ======================= Grid point 7 (6/36) ======================= q-point: (-0.50 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( -8.122 10.477 0.000) 13.256 0.717 ( 8.122 10.477 0.000) 13.256 0.811 ( -11.803 8.003 0.000) 14.261 0.811 ( 11.803 8.003 0.000) 14.261 1.048 ( -4.215 5.176 0.000) 6.675 1.048 ( 4.215 5.176 0.000) 6.675 1.114 ( -0.249 1.867 0.000) 1.884 1.114 ( 0.249 1.867 0.000) 1.884 1.260 ( -8.770 9.586 0.000) 12.992 1.260 ( 8.770 9.586 0.000) 12.992 1.359 ( -5.263 5.751 0.000) 7.796 1.359 ( 5.263 5.751 0.000) 7.796 1.388 ( -7.101 5.777 0.000) 9.154 1.388 ( 7.101 5.777 0.000) 9.154 1.544 ( -3.515 10.192 0.000) 10.781 1.544 ( 3.515 10.192 0.000) 10.781 1.588 ( -3.347 2.184 0.000) 3.996 1.588 ( 3.347 2.184 0.000) 3.996 1.697 ( -3.146 8.538 0.000) 9.099 1.697 ( 3.146 8.538 0.000) 9.099 1.875 ( -5.547 -5.616 0.000) 7.894 1.875 ( 5.547 -5.616 0.000) 7.894 1.936 ( -7.779 -5.064 0.000) 9.282 1.936 ( 7.779 -5.064 0.000) 9.282 2.028 ( -4.895 -0.195 0.000) 4.899 2.028 ( 4.895 -0.195 0.000) 4.899 2.149 ( -0.189 1.967 0.000) 1.976 2.149 ( 0.189 1.967 0.000) 1.976 2.169 ( -2.376 3.765 0.000) 4.452 2.169 ( 2.376 3.765 0.000) 4.452 2.352 ( -1.722 1.197 0.000) 2.098 2.352 ( 1.722 1.197 0.000) 2.098 2.479 ( -2.703 9.110 0.000) 9.502 2.479 ( 2.703 9.110 0.000) 9.502 2.562 ( -1.597 1.899 0.000) 2.481 2.562 ( 1.597 1.899 0.000) 2.481 2.665 ( -0.622 -6.376 0.000) 6.406 2.665 ( 0.622 -6.376 0.000) 6.406 2.721 ( -3.670 -3.805 0.000) 5.287 2.721 ( 3.670 -3.805 0.000) 5.287 2.813 ( -0.021 -1.948 0.000) 1.948 2.813 ( 0.021 -1.948 0.000) 1.948 2.913 ( -2.653 -3.402 0.000) 4.314 2.913 ( 2.653 -3.402 0.000) 4.314 2.992 ( -0.113 4.311 0.000) 4.312 2.992 ( 0.113 4.311 0.000) 4.312 3.038 ( -0.225 1.442 0.000) 1.459 3.038 ( 0.225 1.442 0.000) 1.459 3.078 ( -3.731 2.864 0.000) 4.703 3.078 ( 3.731 2.864 0.000) 4.703 3.124 ( -2.449 2.798 0.000) 3.718 3.124 ( 2.449 2.798 0.000) 3.718 3.382 ( -4.398 -1.439 0.000) 4.627 3.382 ( 4.398 -1.439 0.000) 4.627 3.600 ( -0.160 -1.607 0.000) 1.615 3.600 ( 0.160 -1.607 0.000) 1.615 3.701 ( -1.064 -2.400 0.000) 2.625 3.701 ( 1.064 -2.400 0.000) 2.625 3.730 ( -2.042 -3.514 0.000) 4.064 3.730 ( 2.042 -3.514 0.000) 4.064 3.906 ( -0.479 10.337 0.000) 10.348 3.906 ( 0.479 10.337 0.000) 10.348 3.947 ( -2.807 13.133 0.000) 13.430 3.947 ( 2.807 13.133 0.000) 13.430 4.073 ( -0.697 6.842 0.000) 6.878 4.073 ( 0.697 6.842 0.000) 6.878 4.114 ( -1.664 9.965 0.000) 10.103 4.114 ( 1.664 9.965 0.000) 10.103 4.316 ( -1.763 6.843 0.000) 7.067 4.316 ( 1.763 6.843 0.000) 7.067 4.507 ( -3.132 -2.399 0.000) 3.945 4.507 ( 3.132 -2.399 0.000) 3.945 4.631 ( -1.764 5.814 0.000) 6.076 4.631 ( 1.764 5.814 0.000) 6.076 4.846 ( -5.605 -4.635 0.000) 7.273 4.846 ( 5.605 -4.635 0.000) 7.273 5.110 ( -4.495 -6.140 0.000) 7.609 5.110 ( 4.495 -6.140 0.000) 7.609 5.172 ( -3.242 -3.935 0.000) 5.099 5.172 ( 3.242 -3.935 0.000) 5.099 5.372 ( -1.099 -7.501 0.000) 7.582 5.372 ( 1.099 -7.501 0.000) 7.582 5.525 ( -0.099 -10.332 0.000) 10.332 5.525 ( 0.099 -10.332 0.000) 10.332 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 0.000 17.672 0.000) 17.672 0.867 ( 0.000 19.883 0.000) 19.883 1.059 ( 0.000 7.399 0.000) 7.399 1.133 ( 0.000 4.604 0.000) 4.604 1.155 ( 0.000 5.307 0.000) 5.307 1.236 ( 0.000 6.501 0.000) 6.501 1.315 ( 0.000 13.177 0.000) 13.177 1.324 ( 0.000 10.554 0.000) 10.554 1.326 ( 0.000 1.065 0.000) 1.065 1.356 ( 0.000 4.219 0.000) 4.219 1.388 ( 0.000 5.135 0.000) 5.135 1.445 ( 0.000 0.700 0.000) 0.700 1.453 ( 0.000 15.440 0.000) 15.440 1.570 ( 0.000 -2.906 0.000) 2.906 1.571 ( 0.000 11.849 0.000) 11.849 1.592 ( 0.000 7.374 0.000) 7.374 1.593 ( 0.000 2.115 0.000) 2.115 1.732 ( 0.000 3.903 0.000) 3.903 1.847 ( 0.000 0.668 0.000) 0.668 1.887 ( 0.000 2.144 0.000) 2.144 1.899 ( 0.000 0.652 0.000) 0.652 1.916 ( 0.000 -0.736 0.000) 0.736 1.945 ( 0.000 11.904 0.000) 11.904 2.037 ( 0.000 1.515 0.000) 1.515 2.101 ( 0.000 -2.337 0.000) 2.337 2.105 ( 0.000 11.115 0.000) 11.115 2.155 ( 0.000 -4.447 0.000) 4.447 2.216 ( 0.000 4.474 0.000) 4.474 2.368 ( 0.000 5.756 0.000) 5.756 2.411 ( 0.000 -2.920 0.000) 2.920 2.419 ( 0.000 7.865 0.000) 7.865 2.422 ( 0.000 0.538 0.000) 0.538 2.486 ( 0.000 -7.932 0.000) 7.932 2.509 ( 0.000 5.620 0.000) 5.620 2.525 ( 0.000 10.832 0.000) 10.832 2.599 ( 0.000 -1.287 0.000) 1.287 2.608 ( 0.000 -2.861 0.000) 2.861 2.688 ( 0.000 -2.748 0.000) 2.748 2.744 ( 0.000 7.112 0.000) 7.112 2.769 ( 0.000 1.623 0.000) 1.623 2.797 ( 0.000 -0.933 0.000) 0.933 2.804 ( 0.000 1.519 0.000) 1.519 2.817 ( 0.000 0.990 0.000) 0.990 2.847 ( 0.000 -1.729 0.000) 1.729 2.961 ( 0.000 1.656 0.000) 1.656 3.029 ( 0.000 3.834 0.000) 3.834 3.068 ( 0.000 2.455 0.000) 2.455 3.111 ( 0.000 4.569 0.000) 4.569 3.133 ( 0.000 0.583 0.000) 0.583 3.156 ( 0.000 3.166 0.000) 3.166 3.204 ( 0.000 0.230 0.000) 0.230 3.211 ( 0.000 4.140 0.000) 4.140 3.267 ( 0.000 -0.846 0.000) 0.846 3.365 ( 0.000 -1.496 0.000) 1.496 3.488 ( 0.000 -1.278 0.000) 1.278 3.543 ( 0.000 1.234 0.000) 1.234 3.620 ( 0.000 -0.479 0.000) 0.479 3.621 ( 0.000 -3.363 0.000) 3.363 3.689 ( 0.000 -0.666 0.000) 0.666 3.697 ( 0.000 -1.769 0.000) 1.769 4.061 ( 0.000 3.907 0.000) 3.907 4.093 ( 0.000 5.195 0.000) 5.195 4.114 ( 0.000 4.028 0.000) 4.028 4.153 ( 0.000 2.683 0.000) 2.683 4.169 ( 0.000 7.348 0.000) 7.348 4.191 ( 0.000 4.388 0.000) 4.388 4.198 ( 0.000 7.067 0.000) 7.067 4.315 ( 0.000 -2.043 0.000) 2.043 4.364 ( 0.000 6.002 0.000) 6.002 4.424 ( 0.000 1.266 0.000) 1.266 4.476 ( 0.000 -2.706 0.000) 2.706 4.562 ( 0.000 11.301 0.000) 11.301 4.672 ( 0.000 -7.313 0.000) 7.313 4.728 ( 0.000 -3.225 0.000) 3.225 4.790 ( 0.000 -1.832 0.000) 1.832 4.887 ( 0.000 3.056 0.000) 3.056 4.926 ( 0.000 -3.479 0.000) 3.479 4.998 ( 0.000 -5.987 0.000) 5.987 5.031 ( 0.000 -10.907 0.000) 10.907 5.116 ( 0.000 -7.435 0.000) 7.435 5.121 ( 0.000 -12.206 0.000) 12.206 5.263 ( 0.000 -8.184 0.000) 8.184 5.300 ( 0.000 -8.391 0.000) 8.391 5.445 ( 0.000 -2.173 0.000) 2.173 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.25 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 4.084 14.799 0.000) 15.352 0.905 ( 3.820 18.212 0.000) 18.608 1.075 ( 0.312 6.960 0.000) 6.967 1.133 ( -1.180 10.428 0.000) 10.495 1.154 ( -2.402 6.617 0.000) 7.040 1.172 ( -5.335 2.224 0.000) 5.780 1.244 ( -1.203 8.185 0.000) 8.273 1.301 ( -2.609 9.615 0.000) 9.963 1.356 ( 3.241 5.728 0.000) 6.582 1.373 ( -0.722 3.165 0.000) 3.246 1.381 ( 0.105 4.574 0.000) 4.575 1.480 ( 0.878 1.774 0.000) 1.979 1.508 ( 5.329 13.739 0.000) 14.736 1.563 ( 1.168 0.385 0.000) 1.229 1.602 ( 2.418 -1.362 0.000) 2.775 1.617 ( 4.666 13.764 0.000) 14.534 1.658 ( 4.482 6.393 0.000) 7.808 1.715 ( -1.734 3.841 0.000) 4.215 1.771 ( -5.557 -0.844 0.000) 5.621 1.853 ( -4.656 -4.216 0.000) 6.281 1.897 ( -0.026 1.284 0.000) 1.284 1.919 ( -2.680 8.263 0.000) 8.687 1.923 ( -1.456 0.368 0.000) 1.501 1.958 ( -5.802 1.113 0.000) 5.908 2.115 ( 0.728 13.022 0.000) 13.043 2.122 ( 2.000 3.803 0.000) 4.297 2.149 ( -0.487 -0.464 0.000) 0.673 2.217 ( -0.216 4.790 0.000) 4.795 2.338 ( -1.734 7.601 0.000) 7.796 2.350 ( -3.502 9.348 0.000) 9.983 2.426 ( -1.756 4.275 0.000) 4.621 2.435 ( -0.716 4.474 0.000) 4.531 2.462 ( 1.726 -7.775 0.000) 7.964 2.533 ( 1.579 -3.221 0.000) 3.587 2.536 ( 1.061 -1.024 0.000) 1.474 2.623 ( -0.857 5.402 0.000) 5.470 2.649 ( 3.943 3.365 0.000) 5.184 2.689 ( -3.106 2.186 0.000) 3.798 2.695 ( 1.145 -5.404 0.000) 5.524 2.753 ( -0.129 4.294 0.000) 4.296 2.777 ( -3.855 4.490 0.000) 5.918 2.791 ( -4.367 -0.760 0.000) 4.433 2.824 ( 2.353 -0.645 0.000) 2.440 2.837 ( 0.078 -3.916 0.000) 3.916 2.985 ( 3.466 0.808 0.000) 3.559 3.040 ( 2.577 3.047 0.000) 3.991 3.078 ( -0.528 2.628 0.000) 2.680 3.100 ( -0.577 4.089 0.000) 4.129 3.129 ( 0.281 2.438 0.000) 2.454 3.149 ( -0.154 2.179 0.000) 2.184 3.203 ( -2.972 2.601 0.000) 3.950 3.214 ( -1.174 1.464 0.000) 1.876 3.301 ( 4.060 0.283 0.000) 4.070 3.370 ( 0.736 -2.305 0.000) 2.419 3.536 ( 3.460 -1.281 0.000) 3.690 3.556 ( 0.943 0.091 0.000) 0.948 3.621 ( 0.650 -3.140 0.000) 3.207 3.641 ( 2.269 -0.524 0.000) 2.328 3.668 ( -0.903 -1.539 0.000) 1.784 3.719 ( 0.488 -0.955 0.000) 1.073 4.078 ( 1.773 4.168 0.000) 4.529 4.098 ( 0.959 5.164 0.000) 5.253 4.137 ( 1.528 4.117 0.000) 4.391 4.157 ( -0.336 4.552 0.000) 4.564 4.160 ( -0.371 5.000 0.000) 5.013 4.162 ( -1.531 5.725 0.000) 5.926 4.230 ( 1.850 6.167 0.000) 6.438 4.315 ( -1.352 3.493 0.000) 3.745 4.374 ( 2.091 -0.402 0.000) 2.129 4.447 ( 2.713 3.526 0.000) 4.448 4.469 ( -1.002 -4.158 0.000) 4.277 4.564 ( -0.348 10.666 0.000) 10.672 4.665 ( 0.142 -7.127 0.000) 7.129 4.728 ( 0.094 -1.403 0.000) 1.406 4.775 ( -1.988 4.082 0.000) 4.540 4.857 ( -6.369 -3.013 0.000) 7.045 4.882 ( 1.438 -5.965 0.000) 6.136 5.009 ( -2.684 -10.272 0.000) 10.617 5.020 ( 1.340 -6.980 0.000) 7.107 5.102 ( -2.269 -6.427 0.000) 6.815 5.165 ( 4.695 -6.143 0.000) 7.732 5.254 ( 0.227 -10.273 0.000) 10.276 5.298 ( -0.419 -9.667 0.000) 9.676 5.394 ( -5.089 -1.032 0.000) 5.193 ======================= Grid point 12 (9/36) ======================= q-point: (-0.50 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -6.655 9.625 0.000) 11.702 0.946 ( 6.655 9.625 0.000) 11.702 1.017 ( -2.461 12.864 0.000) 13.097 1.017 ( 2.461 12.864 0.000) 13.097 1.179 ( -4.185 7.716 0.000) 8.778 1.179 ( 4.185 7.716 0.000) 8.778 1.233 ( -3.869 8.471 0.000) 9.313 1.233 ( 3.869 8.471 0.000) 9.313 1.379 ( -0.656 4.711 0.000) 4.756 1.379 ( 0.656 4.711 0.000) 4.756 1.431 ( -4.239 2.000 0.000) 4.687 1.431 ( 4.239 2.000 0.000) 4.687 1.588 ( -2.199 4.424 0.000) 4.941 1.588 ( 2.199 4.424 0.000) 4.941 1.670 ( -3.837 1.448 0.000) 4.101 1.670 ( 3.837 1.448 0.000) 4.101 1.702 ( -1.125 6.939 0.000) 7.030 1.702 ( 1.125 6.939 0.000) 7.030 1.741 ( -3.958 -1.080 0.000) 4.103 1.741 ( 3.958 -1.080 0.000) 4.103 1.870 ( -0.949 1.950 0.000) 2.169 1.870 ( 0.949 1.950 0.000) 2.169 1.904 ( -1.057 4.158 0.000) 4.290 1.904 ( 1.057 4.158 0.000) 4.290 2.124 ( -0.552 9.367 0.000) 9.383 2.124 ( 0.552 9.367 0.000) 9.383 2.189 ( -2.999 4.710 0.000) 5.583 2.189 ( 2.999 4.710 0.000) 5.583 2.322 ( -0.053 10.688 0.000) 10.688 2.322 ( 0.053 10.688 0.000) 10.688 2.407 ( -0.689 3.363 0.000) 3.433 2.407 ( 0.689 3.363 0.000) 3.433 2.512 ( -2.803 -6.049 0.000) 6.667 2.512 ( 2.803 -6.049 0.000) 6.667 2.588 ( -3.418 -2.054 0.000) 3.987 2.588 ( 3.418 -2.054 0.000) 3.987 2.688 ( -2.526 7.732 0.000) 8.134 2.688 ( 2.526 7.732 0.000) 8.134 2.706 ( -1.742 2.462 0.000) 3.016 2.706 ( 1.742 2.462 0.000) 3.016 2.746 ( -2.909 -3.085 0.000) 4.241 2.746 ( 2.909 -3.085 0.000) 4.241 2.846 ( -0.467 -1.663 0.000) 1.727 2.846 ( 0.467 -1.663 0.000) 1.727 3.050 ( -2.510 0.982 0.000) 2.695 3.050 ( 2.510 0.982 0.000) 2.695 3.094 ( -1.535 2.986 0.000) 3.357 3.094 ( 1.535 2.986 0.000) 3.357 3.143 ( -1.917 3.149 0.000) 3.686 3.143 ( 1.917 3.149 0.000) 3.686 3.165 ( -2.398 1.723 0.000) 2.953 3.165 ( 2.398 1.723 0.000) 2.953 3.362 ( -2.018 -0.705 0.000) 2.138 3.362 ( 2.018 -0.705 0.000) 2.138 3.567 ( -0.004 -1.354 0.000) 1.354 3.567 ( 0.004 -1.354 0.000) 1.354 3.647 ( -1.621 -2.243 0.000) 2.767 3.647 ( 1.621 -2.243 0.000) 2.767 3.697 ( -2.805 -0.663 0.000) 2.882 3.697 ( 2.805 -0.663 0.000) 2.882 4.116 ( -1.194 3.330 0.000) 3.537 4.116 ( 1.194 3.330 0.000) 3.537 4.133 ( -0.743 9.255 0.000) 9.285 4.133 ( 0.743 9.255 0.000) 9.285 4.161 ( -0.329 1.232 0.000) 1.275 4.161 ( 0.329 1.232 0.000) 1.275 4.270 ( -2.663 7.225 0.000) 7.700 4.270 ( 2.663 7.225 0.000) 7.700 4.430 ( -3.113 -3.563 0.000) 4.732 4.430 ( 3.113 -3.563 0.000) 4.732 4.517 ( -4.254 4.646 0.000) 6.300 4.517 ( 4.254 4.646 0.000) 6.300 4.721 ( -4.191 -2.469 0.000) 4.864 4.721 ( 4.191 -2.469 0.000) 4.864 4.746 ( -0.960 2.577 0.000) 2.750 4.746 ( 0.960 2.577 0.000) 2.750 4.941 ( -4.144 -9.350 0.000) 10.228 4.941 ( 4.144 -9.350 0.000) 10.228 5.050 ( -2.377 -7.609 0.000) 7.972 5.050 ( 2.377 -7.609 0.000) 7.972 5.264 ( -2.702 -4.034 0.000) 4.855 5.264 ( 2.702 -4.034 0.000) 4.855 5.292 ( -2.563 -7.944 0.000) 8.347 5.292 ( 2.563 -7.944 0.000) 8.347 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 0.000 12.091 0.000) 12.091 1.193 ( 0.000 5.872 0.000) 5.872 1.242 ( 0.000 5.178 0.000) 5.178 1.244 ( 0.000 5.951 0.000) 5.951 1.251 ( 0.000 16.661 0.000) 16.661 1.314 ( 0.000 2.642 0.000) 2.642 1.437 ( 0.000 3.745 0.000) 3.745 1.441 ( 0.000 8.543 0.000) 8.543 1.502 ( 0.000 6.704 0.000) 6.704 1.516 ( 0.000 8.833 0.000) 8.833 1.516 ( 0.000 5.551 0.000) 5.551 1.573 ( 0.000 3.673 0.000) 3.673 1.593 ( 0.000 12.587 0.000) 12.587 1.628 ( 0.000 6.030 0.000) 6.030 1.662 ( 0.000 4.208 0.000) 4.208 1.704 ( 0.000 4.207 0.000) 4.207 1.771 ( 0.000 1.735 0.000) 1.735 1.786 ( 0.000 -3.675 0.000) 3.675 1.833 ( 0.000 -1.986 0.000) 1.986 1.883 ( 0.000 -0.373 0.000) 0.373 1.895 ( 0.000 -0.909 0.000) 0.909 1.927 ( 0.000 2.544 0.000) 2.544 1.974 ( 0.000 -1.467 0.000) 1.467 2.065 ( 0.000 3.144 0.000) 3.144 2.132 ( 0.000 7.475 0.000) 7.475 2.134 ( 0.000 -5.518 0.000) 5.518 2.283 ( 0.000 -6.235 0.000) 6.235 2.300 ( 0.000 -7.301 0.000) 7.301 2.308 ( 0.000 1.694 0.000) 1.694 2.373 ( 0.000 -2.791 0.000) 2.791 2.474 ( 0.000 -0.636 0.000) 0.636 2.505 ( 0.000 15.316 0.000) 15.316 2.507 ( 0.000 3.465 0.000) 3.465 2.557 ( 0.000 1.711 0.000) 1.711 2.587 ( 0.000 2.825 0.000) 2.825 2.599 ( 0.000 4.235 0.000) 4.235 2.687 ( 0.000 3.721 0.000) 3.721 2.764 ( 0.000 0.834 0.000) 0.834 2.770 ( 0.000 0.067 0.000) 0.067 2.789 ( 0.000 0.723 0.000) 0.723 2.847 ( 0.000 4.264 0.000) 4.264 2.858 ( 0.000 -0.465 0.000) 0.465 2.881 ( 0.000 9.640 0.000) 9.640 2.901 ( 0.000 3.146 0.000) 3.146 2.975 ( 0.000 -0.429 0.000) 0.429 3.081 ( 0.000 0.361 0.000) 0.361 3.085 ( 0.000 -0.115 0.000) 0.115 3.163 ( 0.000 4.586 0.000) 4.586 3.169 ( 0.000 0.566 0.000) 0.566 3.192 ( 0.000 -1.100 0.000) 1.100 3.205 ( 0.000 2.240 0.000) 2.240 3.281 ( 0.000 2.507 0.000) 2.507 3.285 ( 0.000 4.408 0.000) 4.408 3.369 ( 0.000 1.459 0.000) 1.459 3.473 ( 0.000 -0.356 0.000) 0.356 3.569 ( 0.000 -2.076 0.000) 2.076 3.576 ( 0.000 1.694 0.000) 1.694 3.611 ( 0.000 -0.256 0.000) 0.256 3.664 ( 0.000 -1.312 0.000) 1.312 3.684 ( 0.000 -0.259 0.000) 0.259 4.088 ( 0.000 -0.003 0.000) 0.003 4.117 ( 0.000 -1.546 0.000) 1.546 4.140 ( 0.000 0.816 0.000) 0.816 4.164 ( 0.000 -1.017 0.000) 1.017 4.214 ( 0.000 -3.592 0.000) 3.592 4.233 ( 0.000 -3.530 0.000) 3.530 4.236 ( 0.000 -2.841 0.000) 2.841 4.293 ( 0.000 -0.354 0.000) 0.354 4.414 ( 0.000 0.963 0.000) 0.963 4.428 ( 0.000 -1.003 0.000) 1.003 4.498 ( 0.000 3.150 0.000) 3.150 4.509 ( 0.000 -5.673 0.000) 5.673 4.609 ( 0.000 -8.682 0.000) 8.682 4.630 ( 0.000 -8.650 0.000) 8.650 4.729 ( 0.000 1.961 0.000) 1.961 4.805 ( 0.000 -10.055 0.000) 10.055 4.828 ( 0.000 -7.195 0.000) 7.195 4.935 ( 0.000 3.523 0.000) 3.523 4.988 ( 0.000 -4.084 0.000) 4.084 5.017 ( 0.000 3.275 0.000) 3.275 5.035 ( 0.000 3.473 0.000) 3.473 5.163 ( 0.000 -1.941 0.000) 1.941 5.212 ( 0.000 0.192 0.000) 0.192 5.382 ( 0.000 -3.907 0.000) 3.907 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.25 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 0.123 11.948 0.000) 11.948 1.218 ( 2.505 6.928 0.000) 7.367 1.226 ( -4.702 7.622 0.000) 8.956 1.254 ( 0.802 8.189 0.000) 8.228 1.273 ( 3.275 3.897 0.000) 5.091 1.300 ( 2.173 9.689 0.000) 9.930 1.418 ( -1.030 7.878 0.000) 7.945 1.472 ( -2.749 6.832 0.000) 7.364 1.490 ( 1.338 7.883 0.000) 7.996 1.491 ( -3.408 7.625 0.000) 8.352 1.513 ( -0.199 1.895 0.000) 1.905 1.556 ( -1.781 11.299 0.000) 11.438 1.569 ( 0.304 1.411 0.000) 1.443 1.615 ( -0.798 2.873 0.000) 2.982 1.639 ( 0.145 2.641 0.000) 2.645 1.751 ( -2.472 0.091 0.000) 2.473 1.763 ( 2.344 2.770 0.000) 3.628 1.769 ( -2.262 2.338 0.000) 3.253 1.779 ( -3.654 1.929 0.000) 4.132 1.841 ( -5.532 -3.382 0.000) 6.484 1.888 ( 2.304 -0.070 0.000) 2.305 1.926 ( 2.575 0.394 0.000) 2.605 1.988 ( -0.145 8.253 0.000) 8.254 2.030 ( -3.153 0.731 0.000) 3.237 2.190 ( 4.719 3.463 0.000) 5.853 2.208 ( 5.334 -4.626 0.000) 7.060 2.271 ( -0.201 -2.566 0.000) 2.574 2.300 ( -1.088 1.796 0.000) 2.100 2.330 ( 3.598 -3.101 0.000) 4.749 2.413 ( 3.145 -7.513 0.000) 8.145 2.462 ( -3.234 -0.787 0.000) 3.329 2.520 ( 2.494 16.891 0.000) 17.074 2.521 ( 2.629 -0.538 0.000) 2.683 2.523 ( -3.337 4.831 0.000) 5.871 2.585 ( 0.828 2.665 0.000) 2.790 2.595 ( -0.508 3.437 0.000) 3.475 2.725 ( -4.396 5.624 0.000) 7.138 2.740 ( 0.460 -0.418 0.000) 0.621 2.759 ( -3.858 3.960 0.000) 5.529 2.776 ( -0.449 3.673 0.000) 3.700 2.805 ( 1.992 -0.611 0.000) 2.084 2.836 ( -3.724 2.940 0.000) 4.745 2.871 ( 0.251 3.603 0.000) 3.612 2.904 ( 1.320 7.371 0.000) 7.488 2.990 ( 2.043 -0.369 0.000) 2.076 3.085 ( -0.244 -0.137 0.000) 0.280 3.093 ( 0.275 1.332 0.000) 1.360 3.146 ( -1.922 -0.517 0.000) 1.991 3.182 ( -0.260 1.017 0.000) 1.050 3.194 ( 2.449 2.801 0.000) 3.721 3.229 ( 0.603 1.660 0.000) 1.766 3.255 ( -1.914 3.286 0.000) 3.803 3.322 ( 2.337 1.911 0.000) 3.019 3.352 ( -0.724 0.721 0.000) 1.022 3.511 ( 2.615 -1.269 0.000) 2.907 3.568 ( -0.830 0.878 0.000) 1.208 3.575 ( 1.166 -1.746 0.000) 2.100 3.634 ( 2.398 -0.080 0.000) 2.400 3.639 ( -1.663 -1.350 0.000) 2.142 3.706 ( 0.761 -0.583 0.000) 0.959 4.100 ( 1.358 -0.367 0.000) 1.407 4.123 ( 0.618 -1.252 0.000) 1.396 4.149 ( 0.761 0.189 0.000) 0.784 4.173 ( 0.214 -0.287 0.000) 0.358 4.222 ( 0.665 -3.330 0.000) 3.396 4.231 ( 0.198 -2.804 0.000) 2.811 4.244 ( 0.834 -4.295 0.000) 4.375 4.295 ( -0.211 -1.439 0.000) 1.455 4.417 ( -0.497 -0.934 0.000) 1.058 4.423 ( 1.015 0.662 0.000) 1.211 4.478 ( -1.997 1.149 0.000) 2.304 4.493 ( -1.740 -4.159 0.000) 4.508 4.626 ( 1.613 -8.402 0.000) 8.556 4.641 ( 1.114 -9.330 0.000) 9.397 4.730 ( -0.291 -1.071 0.000) 1.110 4.775 ( -2.790 -8.011 0.000) 8.483 4.831 ( 0.381 -3.301 0.000) 3.323 4.899 ( -2.647 1.766 0.000) 3.182 4.947 ( -1.230 3.761 0.000) 3.958 5.033 ( 2.728 -0.443 0.000) 2.764 5.102 ( -4.830 -3.376 0.000) 5.893 5.144 ( 4.110 -0.381 0.000) 4.128 5.202 ( 0.760 1.785 0.000) 1.940 5.365 ( -2.288 -2.135 0.000) 3.129 ======================= Grid point 17 (12/36) ======================= q-point: (-0.50 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( -3.425 9.376 0.000) 9.982 1.139 ( 3.425 9.376 0.000) 9.982 1.260 ( -1.141 9.312 0.000) 9.382 1.260 ( 1.141 9.312 0.000) 9.382 1.338 ( -1.491 5.840 0.000) 6.027 1.338 ( 1.491 5.840 0.000) 6.027 1.405 ( -2.462 6.324 0.000) 6.786 1.405 ( 2.462 6.324 0.000) 6.786 1.455 ( -1.413 3.863 0.000) 4.113 1.455 ( 1.413 3.863 0.000) 4.113 1.528 ( -2.131 8.901 0.000) 9.152 1.528 ( 2.131 8.901 0.000) 9.152 1.625 ( -1.250 0.492 0.000) 1.343 1.625 ( 1.250 0.492 0.000) 1.343 1.655 ( -6.288 0.992 0.000) 6.366 1.655 ( 6.288 0.992 0.000) 6.366 1.741 ( -0.229 4.866 0.000) 4.872 1.741 ( 0.229 4.866 0.000) 4.872 1.787 ( -0.883 -1.230 0.000) 1.514 1.787 ( 0.883 -1.230 0.000) 1.514 1.950 ( -3.545 2.034 0.000) 4.087 1.950 ( 3.545 2.034 0.000) 4.087 1.980 ( -2.767 5.359 0.000) 6.031 1.980 ( 2.767 5.359 0.000) 6.031 2.258 ( -1.372 -5.726 0.000) 5.889 2.258 ( 1.372 -5.726 0.000) 5.889 2.270 ( -0.994 2.872 0.000) 3.039 2.270 ( 0.994 2.872 0.000) 3.039 2.429 ( -0.901 -1.226 0.000) 1.521 2.429 ( 0.901 -1.226 0.000) 1.521 2.445 ( -5.101 -0.619 0.000) 5.139 2.445 ( 5.101 -0.619 0.000) 5.139 2.559 ( -2.664 3.313 0.000) 4.251 2.559 ( 2.664 3.313 0.000) 4.251 2.603 ( -6.099 13.274 0.000) 14.608 2.603 ( 6.099 13.274 0.000) 14.608 2.644 ( -5.014 -0.225 0.000) 5.019 2.644 ( 5.014 -0.225 0.000) 5.019 2.781 ( -1.374 2.615 0.000) 2.954 2.781 ( 1.374 2.615 0.000) 2.954 2.805 ( -1.933 2.350 0.000) 3.043 2.805 ( 1.933 2.350 0.000) 3.043 2.903 ( -1.657 5.088 0.000) 5.351 2.903 ( 1.657 5.088 0.000) 5.351 3.044 ( -3.088 -1.066 0.000) 3.267 3.044 ( 3.088 -1.066 0.000) 3.267 3.119 ( -1.192 -0.455 0.000) 1.276 3.119 ( 1.192 -0.455 0.000) 1.276 3.195 ( -1.590 2.150 0.000) 2.674 3.195 ( 1.590 2.150 0.000) 2.674 3.227 ( -0.669 4.161 0.000) 4.214 3.227 ( 0.669 4.161 0.000) 4.214 3.350 ( -0.481 -0.176 0.000) 0.512 3.350 ( 0.481 -0.176 0.000) 0.512 3.548 ( -1.464 -0.696 0.000) 1.621 3.548 ( 1.464 -0.696 0.000) 1.621 3.605 ( -1.917 -1.902 0.000) 2.700 3.605 ( 1.917 -1.902 0.000) 2.700 3.689 ( -2.638 -0.300 0.000) 2.655 3.689 ( 2.638 -0.300 0.000) 2.655 4.126 ( -0.812 -0.918 0.000) 1.225 4.126 ( 0.812 -0.918 0.000) 1.225 4.163 ( -0.878 -0.458 0.000) 0.990 4.163 ( 0.878 -0.458 0.000) 0.990 4.232 ( -0.257 -1.842 0.000) 1.860 4.232 ( 0.257 -1.842 0.000) 1.860 4.273 ( -1.874 -4.573 0.000) 4.942 4.273 ( 1.874 -4.573 0.000) 4.942 4.434 ( -2.189 0.125 0.000) 2.192 4.434 ( 2.189 0.125 0.000) 2.192 4.454 ( -2.113 -1.713 0.000) 2.720 4.454 ( 2.113 -1.713 0.000) 2.720 4.653 ( -0.646 -10.380 0.000) 10.400 4.653 ( 0.646 -10.380 0.000) 10.400 4.728 ( -1.331 -3.961 0.000) 4.179 4.728 ( 1.331 -3.961 0.000) 4.179 4.853 ( -2.105 1.866 0.000) 2.813 4.853 ( 2.105 1.866 0.000) 2.813 4.983 ( -4.411 1.489 0.000) 4.655 4.983 ( 4.411 1.489 0.000) 4.655 5.118 ( -3.509 -3.230 0.000) 4.769 5.118 ( 3.509 -3.230 0.000) 4.769 5.292 ( -5.503 0.905 0.000) 5.577 5.292 ( 5.503 0.905 0.000) 5.577 ======================= Grid point 20 (13/36) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 0.000 4.704 0.000) 4.704 1.320 ( 0.000 6.737 0.000) 6.737 1.362 ( 0.000 5.051 0.000) 5.051 1.367 ( 0.000 3.577 0.000) 3.577 1.436 ( 0.000 10.657 0.000) 10.657 1.525 ( 0.000 4.108 0.000) 4.108 1.542 ( 0.000 8.695 0.000) 8.695 1.586 ( 0.000 1.085 0.000) 1.085 1.601 ( 0.000 1.492 0.000) 1.492 1.619 ( 0.000 6.739 0.000) 6.739 1.625 ( 0.000 1.746 0.000) 1.746 1.682 ( 0.000 6.726 0.000) 6.726 1.712 ( 0.000 -1.337 0.000) 1.337 1.732 ( 0.000 2.567 0.000) 2.567 1.761 ( 0.000 1.620 0.000) 1.620 1.775 ( 0.000 6.967 0.000) 6.967 1.804 ( 0.000 1.354 0.000) 1.354 1.843 ( 0.000 5.203 0.000) 5.203 1.851 ( 0.000 -4.042 0.000) 4.042 1.858 ( 0.000 4.574 0.000) 4.574 1.889 ( 0.000 1.272 0.000) 1.272 1.943 ( 0.000 6.204 0.000) 6.204 1.953 ( 0.000 2.316 0.000) 2.316 2.047 ( 0.000 0.098 0.000) 0.098 2.078 ( 0.000 -0.794 0.000) 0.794 2.151 ( 0.000 3.462 0.000) 3.462 2.163 ( 0.000 -10.310 0.000) 10.310 2.210 ( 0.000 0.791 0.000) 0.791 2.258 ( 0.000 -4.861 0.000) 4.861 2.306 ( 0.000 -7.027 0.000) 7.027 2.441 ( 0.000 -7.904 0.000) 7.904 2.559 ( 0.000 -5.778 0.000) 5.778 2.567 ( 0.000 8.185 0.000) 8.185 2.582 ( 0.000 -2.320 0.000) 2.320 2.652 ( 0.000 7.365 0.000) 7.365 2.694 ( 0.000 -3.001 0.000) 3.001 2.700 ( 0.000 -4.884 0.000) 4.884 2.740 ( 0.000 -7.343 0.000) 7.343 2.785 ( 0.000 -10.851 0.000) 10.851 2.826 ( 0.000 1.557 0.000) 1.557 2.914 ( 0.000 9.180 0.000) 9.180 2.917 ( 0.000 13.766 0.000) 13.766 2.950 ( 0.000 -1.602 0.000) 1.602 2.973 ( 0.000 2.001 0.000) 2.001 2.981 ( 0.000 5.591 0.000) 5.591 3.053 ( 0.000 -2.119 0.000) 2.119 3.143 ( 0.000 3.839 0.000) 3.839 3.174 ( 0.000 -1.453 0.000) 1.453 3.243 ( 0.000 8.773 0.000) 8.773 3.283 ( 0.000 5.538 0.000) 5.538 3.312 ( 0.000 0.612 0.000) 0.612 3.314 ( 0.000 6.475 0.000) 6.475 3.370 ( 0.000 2.626 0.000) 2.626 3.424 ( 0.000 4.094 0.000) 4.094 3.466 ( 0.000 -0.113 0.000) 0.113 3.519 ( 0.000 -3.004 0.000) 3.004 3.600 ( 0.000 0.416 0.000) 0.416 3.618 ( 0.000 0.700 0.000) 0.700 3.639 ( 0.000 -1.452 0.000) 1.452 3.655 ( 0.000 -2.858 0.000) 2.858 4.086 ( 0.000 -0.236 0.000) 0.236 4.095 ( 0.000 -0.018 0.000) 0.018 4.121 ( 0.000 -2.427 0.000) 2.427 4.128 ( 0.000 -3.031 0.000) 3.031 4.149 ( 0.000 0.002 0.000) 0.002 4.152 ( 0.000 -2.882 0.000) 2.882 4.193 ( 0.000 -1.047 0.000) 1.047 4.211 ( 0.000 -5.085 0.000) 5.085 4.373 ( 0.000 -4.225 0.000) 4.225 4.415 ( 0.000 -5.742 0.000) 5.742 4.416 ( 0.000 -5.159 0.000) 5.159 4.453 ( 0.000 -5.939 0.000) 5.939 4.456 ( 0.000 -1.303 0.000) 1.303 4.515 ( 0.000 -1.618 0.000) 1.618 4.625 ( 0.000 -5.414 0.000) 5.414 4.650 ( 0.000 -5.473 0.000) 5.473 4.855 ( 0.000 3.848 0.000) 3.848 4.962 ( 0.000 0.984 0.000) 0.984 5.000 ( 0.000 2.166 0.000) 2.166 5.028 ( 0.000 -1.012 0.000) 1.012 5.130 ( 0.000 4.243 0.000) 4.243 5.147 ( 0.000 -0.215 0.000) 0.215 5.241 ( 0.000 0.964 0.000) 0.964 5.290 ( 0.000 -4.816 0.000) 4.816 ======================= Grid point 21 (14/36) ======================= q-point: ( 0.25 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 1.673 4.560 0.000) 4.858 1.343 ( -1.344 5.407 0.000) 5.572 1.346 ( 2.748 6.274 0.000) 6.850 1.369 ( 0.295 4.187 0.000) 4.197 1.428 ( -1.094 10.035 0.000) 10.094 1.504 ( -2.881 4.448 0.000) 5.300 1.529 ( -4.761 2.556 0.000) 5.404 1.549 ( -3.208 0.699 0.000) 3.283 1.573 ( 2.833 5.595 0.000) 6.272 1.618 ( -2.476 4.106 0.000) 4.795 1.636 ( -2.523 5.303 0.000) 5.873 1.654 ( -1.992 0.318 0.000) 2.017 1.675 ( 2.786 5.626 0.000) 6.278 1.713 ( -1.677 8.751 0.000) 8.911 1.728 ( -2.971 3.336 0.000) 4.467 1.744 ( -1.765 -2.253 0.000) 2.862 1.786 ( -0.419 2.261 0.000) 2.299 1.837 ( 0.401 5.074 0.000) 5.089 1.858 ( -0.361 5.566 0.000) 5.578 1.902 ( 3.426 -1.271 0.000) 3.654 1.912 ( -1.789 7.935 0.000) 8.134 1.986 ( 4.955 -6.890 0.000) 8.486 2.006 ( 6.856 8.122 0.000) 10.628 2.069 ( -1.943 1.217 0.000) 2.293 2.124 ( 3.946 0.148 0.000) 3.948 2.132 ( 1.996 -2.087 0.000) 2.887 2.171 ( -1.797 -0.606 0.000) 1.897 2.236 ( 2.189 -4.527 0.000) 5.028 2.237 ( -1.854 -5.926 0.000) 6.210 2.333 ( 2.827 -7.584 0.000) 8.094 2.357 ( -6.403 -8.400 0.000) 10.562 2.484 ( -6.170 -8.091 0.000) 10.175 2.619 ( 4.719 7.645 0.000) 8.985 2.624 ( 3.192 0.576 0.000) 3.243 2.664 ( 1.432 5.724 0.000) 5.901 2.712 ( -0.441 -4.376 0.000) 4.398 2.738 ( 2.511 -3.802 0.000) 4.557 2.754 ( 4.645 -3.441 0.000) 5.781 2.781 ( -3.469 1.083 0.000) 3.634 2.838 ( 1.696 -5.219 0.000) 5.488 2.894 ( -1.378 5.777 0.000) 5.939 2.912 ( -0.726 10.710 0.000) 10.734 2.953 ( 0.733 -2.591 0.000) 2.693 2.985 ( 0.410 8.288 0.000) 8.298 3.008 ( 2.572 5.037 0.000) 5.655 3.066 ( 0.710 -2.063 0.000) 2.181 3.116 ( -2.679 2.584 0.000) 3.722 3.145 ( -3.213 -0.166 0.000) 3.218 3.218 ( -0.534 3.150 0.000) 3.194 3.254 ( -1.630 4.116 0.000) 4.427 3.319 ( 0.203 4.968 0.000) 4.972 3.332 ( 0.790 4.761 0.000) 4.826 3.369 ( 0.049 2.185 0.000) 2.186 3.406 ( -1.773 4.638 0.000) 4.966 3.489 ( 1.956 -0.727 0.000) 2.087 3.533 ( 1.721 -2.334 0.000) 2.899 3.577 ( -2.166 -0.461 0.000) 2.214 3.610 ( -2.053 -1.395 0.000) 2.482 3.637 ( 1.815 -0.022 0.000) 1.815 3.677 ( 0.863 -2.593 0.000) 2.733 4.091 ( 0.756 -0.396 0.000) 0.854 4.099 ( 0.465 -0.514 0.000) 0.693 4.136 ( 0.439 -2.302 0.000) 2.343 4.139 ( 0.936 -2.799 0.000) 2.952 4.145 ( 0.071 -2.965 0.000) 2.966 4.150 ( 0.345 -0.966 0.000) 1.026 4.190 ( -0.394 -0.984 0.000) 1.060 4.206 ( -0.716 -4.714 0.000) 4.768 4.359 ( -0.798 -4.415 0.000) 4.487 4.395 ( -1.906 -5.657 0.000) 5.969 4.428 ( 0.944 -5.867 0.000) 5.942 4.455 ( -0.151 -5.737 0.000) 5.739 4.460 ( 0.543 -1.206 0.000) 1.322 4.504 ( -1.108 -1.574 0.000) 1.925 4.625 ( 0.039 -4.718 0.000) 4.718 4.643 ( -0.657 -4.900 0.000) 4.944 4.870 ( 1.580 3.211 0.000) 3.579 4.935 ( -1.781 1.614 0.000) 2.403 4.992 ( -1.967 0.347 0.000) 1.997 5.026 ( 0.151 -0.754 0.000) 0.769 5.111 ( -1.229 2.453 0.000) 2.744 5.168 ( 1.223 2.292 0.000) 2.597 5.244 ( 1.283 0.930 0.000) 1.584 5.305 ( 0.538 -3.506 0.000) 3.547 ======================= Grid point 22 (15/36) ======================= q-point: (-0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( -2.462 6.077 0.000) 6.557 1.309 ( 2.462 6.077 0.000) 6.557 1.392 ( -2.226 4.430 0.000) 4.958 1.392 ( 2.226 4.430 0.000) 4.958 1.418 ( -4.991 3.599 0.000) 6.153 1.418 ( 4.991 3.599 0.000) 6.153 1.498 ( -1.426 5.500 0.000) 5.682 1.498 ( 1.426 5.500 0.000) 5.682 1.585 ( -0.780 4.624 0.000) 4.690 1.585 ( 0.780 4.624 0.000) 4.690 1.648 ( -4.210 2.293 0.000) 4.794 1.648 ( 4.210 2.293 0.000) 4.794 1.666 ( -1.748 3.417 0.000) 3.838 1.666 ( 1.748 3.417 0.000) 3.838 1.745 ( -0.315 2.188 0.000) 2.211 1.745 ( 0.315 2.188 0.000) 2.211 1.797 ( -3.539 7.743 0.000) 8.514 1.797 ( 3.539 7.743 0.000) 8.514 1.872 ( -1.800 6.386 0.000) 6.635 1.872 ( 1.800 6.386 0.000) 6.635 1.987 ( -4.575 -1.506 0.000) 4.817 1.987 ( 4.575 -1.506 0.000) 4.817 2.092 ( -1.852 2.461 0.000) 3.080 2.092 ( 1.852 2.461 0.000) 3.080 2.126 ( -0.994 1.114 0.000) 1.493 2.126 ( 0.994 1.114 0.000) 1.493 2.206 ( -3.335 -5.005 0.000) 6.014 2.206 ( 3.335 -5.005 0.000) 6.014 2.263 ( -2.228 -8.556 0.000) 8.841 2.263 ( 2.228 -8.556 0.000) 8.841 2.394 ( -3.694 -8.054 0.000) 8.860 2.394 ( 3.694 -8.054 0.000) 8.860 2.664 ( -0.561 6.359 0.000) 6.384 2.664 ( 0.561 6.359 0.000) 6.384 2.702 ( -0.716 0.995 0.000) 1.226 2.702 ( 0.716 0.995 0.000) 1.226 2.751 ( -1.434 -2.498 0.000) 2.880 2.751 ( 1.434 -2.498 0.000) 2.880 2.826 ( -2.346 -0.742 0.000) 2.461 2.826 ( 2.346 -0.742 0.000) 2.461 2.892 ( -1.195 1.908 0.000) 2.251 2.892 ( 1.195 1.908 0.000) 2.251 2.976 ( -1.516 9.191 0.000) 9.315 2.976 ( 1.516 9.191 0.000) 9.315 3.051 ( -2.127 2.464 0.000) 3.255 3.051 ( 2.127 2.464 0.000) 3.255 3.093 ( -1.329 -1.439 0.000) 1.959 3.093 ( 1.329 -1.439 0.000) 1.959 3.230 ( -1.261 0.729 0.000) 1.457 3.230 ( 1.261 0.729 0.000) 1.457 3.331 ( -0.850 5.413 0.000) 5.479 3.331 ( 0.850 5.413 0.000) 5.479 3.375 ( -0.980 3.392 0.000) 3.530 3.375 ( 0.980 3.392 0.000) 3.530 3.533 ( -2.560 -0.959 0.000) 2.734 3.533 ( 2.560 -0.959 0.000) 2.734 3.569 ( -2.137 -1.462 0.000) 2.590 3.569 ( 2.137 -1.462 0.000) 2.590 3.672 ( -1.469 -1.819 0.000) 2.338 3.672 ( 1.469 -1.819 0.000) 2.338 4.106 ( -0.224 -0.490 0.000) 0.539 4.106 ( 0.224 -0.490 0.000) 0.539 4.133 ( -0.089 -2.497 0.000) 2.499 4.133 ( 0.089 -2.497 0.000) 2.499 4.164 ( -0.250 -3.153 0.000) 3.163 4.164 ( 0.250 -3.153 0.000) 3.163 4.186 ( -0.837 -2.098 0.000) 2.259 4.186 ( 0.837 -2.098 0.000) 2.259 4.362 ( -1.208 -5.157 0.000) 5.297 4.362 ( 1.208 -5.157 0.000) 5.297 4.445 ( -0.835 -6.466 0.000) 6.520 4.445 ( 0.835 -6.466 0.000) 6.520 4.479 ( -1.399 -0.850 0.000) 1.637 4.479 ( 1.399 -0.850 0.000) 1.637 4.630 ( -0.583 -4.209 0.000) 4.249 4.630 ( 0.583 -4.209 0.000) 4.249 4.904 ( -1.749 2.273 0.000) 2.868 4.904 ( 1.749 2.273 0.000) 2.868 4.989 ( -1.852 -0.723 0.000) 1.988 4.989 ( 1.852 -0.723 0.000) 1.988 5.143 ( -2.827 3.158 0.000) 4.239 5.143 ( 2.827 3.158 0.000) 4.239 5.289 ( -2.293 -1.197 0.000) 2.586 5.289 ( 2.293 -1.197 0.000) 2.586 ======================= Grid point 25 (16/36) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 0.000 7.448 0.000) 7.448 1.449 ( 0.000 4.053 0.000) 4.053 1.454 ( 0.000 4.292 0.000) 4.292 1.459 ( 0.000 5.431 0.000) 5.431 1.537 ( 0.000 -2.839 0.000) 2.839 1.546 ( 0.000 -1.208 0.000) 1.208 1.566 ( 0.000 -8.264 0.000) 8.264 1.567 ( 0.000 -4.685 0.000) 4.685 1.621 ( 0.000 1.726 0.000) 1.726 1.639 ( 0.000 5.392 0.000) 5.392 1.646 ( 0.000 -0.549 0.000) 0.549 1.660 ( 0.000 1.717 0.000) 1.717 1.747 ( 0.000 -3.606 0.000) 3.606 1.771 ( 0.000 -3.284 0.000) 3.284 1.835 ( 0.000 0.158 0.000) 0.158 1.839 ( 0.000 0.590 0.000) 0.590 1.839 ( 0.000 6.121 0.000) 6.121 1.857 ( 0.000 5.334 0.000) 5.334 1.932 ( 0.000 7.024 0.000) 7.024 1.940 ( 0.000 -1.512 0.000) 1.512 1.965 ( 0.000 4.175 0.000) 4.175 2.042 ( 0.000 10.826 0.000) 10.826 2.053 ( 0.000 -6.645 0.000) 6.645 2.067 ( 0.000 3.753 0.000) 3.753 2.126 ( 0.000 4.073 0.000) 4.073 2.157 ( 0.000 5.428 0.000) 5.428 2.182 ( 0.000 -1.148 0.000) 1.148 2.188 ( 0.000 0.573 0.000) 0.573 2.263 ( 0.000 -6.265 0.000) 6.265 2.309 ( 0.000 7.274 0.000) 7.274 2.323 ( 0.000 8.987 0.000) 8.987 2.363 ( 0.000 -11.043 0.000) 11.043 2.497 ( 0.000 -4.765 0.000) 4.765 2.511 ( 0.000 -5.770 0.000) 5.770 2.551 ( 0.000 -9.718 0.000) 9.718 2.563 ( 0.000 -8.068 0.000) 8.068 2.597 ( 0.000 -4.213 0.000) 4.213 2.604 ( 0.000 -4.182 0.000) 4.182 2.753 ( 0.000 -1.105 0.000) 1.105 2.798 ( 0.000 -6.080 0.000) 6.080 2.987 ( 0.000 9.640 0.000) 9.640 3.011 ( 0.000 -0.273 0.000) 0.273 3.021 ( 0.000 -0.604 0.000) 0.604 3.098 ( 0.000 11.093 0.000) 11.093 3.110 ( 0.000 -4.220 0.000) 4.220 3.118 ( 0.000 8.257 0.000) 8.257 3.204 ( 0.000 8.562 0.000) 8.562 3.209 ( 0.000 0.760 0.000) 0.760 3.308 ( 0.000 -1.394 0.000) 1.394 3.330 ( 0.000 -6.130 0.000) 6.130 3.360 ( 0.000 1.873 0.000) 1.873 3.384 ( 0.000 -0.606 0.000) 0.606 3.446 ( 0.000 7.858 0.000) 7.858 3.469 ( 0.000 -0.023 0.000) 0.023 3.472 ( 0.000 0.340 0.000) 0.340 3.534 ( 0.000 5.298 0.000) 5.298 3.574 ( 0.000 -4.007 0.000) 4.007 3.592 ( 0.000 -1.628 0.000) 1.628 3.601 ( 0.000 -1.508 0.000) 1.508 3.613 ( 0.000 -1.866 0.000) 1.866 4.068 ( 0.000 -0.468 0.000) 0.468 4.081 ( 0.000 -1.418 0.000) 1.418 4.098 ( 0.000 0.046 0.000) 0.046 4.116 ( 0.000 1.461 0.000) 1.461 4.128 ( 0.000 -2.549 0.000) 2.549 4.145 ( 0.000 -0.677 0.000) 0.677 4.150 ( 0.000 1.326 0.000) 1.326 4.172 ( 0.000 -0.962 0.000) 0.962 4.300 ( 0.000 -1.881 0.000) 1.881 4.315 ( 0.000 -3.208 0.000) 3.208 4.323 ( 0.000 -2.008 0.000) 2.008 4.343 ( 0.000 -3.677 0.000) 3.677 4.475 ( 0.000 2.191 0.000) 2.191 4.509 ( 0.000 0.615 0.000) 0.615 4.543 ( 0.000 -2.792 0.000) 2.792 4.547 ( 0.000 -4.534 0.000) 4.534 4.931 ( 0.000 3.398 0.000) 3.398 4.992 ( 0.000 -2.450 0.000) 2.450 4.997 ( 0.000 1.857 0.000) 1.857 5.021 ( 0.000 -0.155 0.000) 0.155 5.151 ( 0.000 0.911 0.000) 0.911 5.197 ( 0.000 2.462 0.000) 2.462 5.198 ( 0.000 -3.668 0.000) 3.668 5.236 ( 0.000 -1.263 0.000) 1.263 ======================= Grid point 26 (17/36) ======================= q-point: ( 0.25 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 0.043 5.925 0.000) 5.925 1.421 ( -0.895 2.347 0.000) 2.512 1.444 ( -2.937 1.576 0.000) 3.333 1.465 ( -0.428 1.473 0.000) 1.534 1.514 ( -0.237 1.517 0.000) 1.535 1.530 ( 0.108 1.164 0.000) 1.169 1.568 ( 1.157 -1.336 0.000) 1.768 1.599 ( -0.575 5.254 0.000) 5.285 1.630 ( 0.230 -2.803 0.000) 2.812 1.653 ( 1.101 2.361 0.000) 2.605 1.671 ( 2.352 0.401 0.000) 2.386 1.698 ( 3.725 -1.588 0.000) 4.050 1.726 ( -1.766 1.166 0.000) 2.116 1.749 ( 0.119 -3.812 0.000) 3.814 1.792 ( -4.049 7.097 0.000) 8.171 1.821 ( 1.272 2.179 0.000) 2.523 1.837 ( -2.956 4.507 0.000) 5.390 1.893 ( -3.197 4.386 0.000) 5.427 1.897 ( 1.913 -5.475 0.000) 5.800 1.953 ( 1.604 -1.343 0.000) 2.092 1.954 ( 0.677 4.322 0.000) 4.374 1.966 ( -2.980 4.949 0.000) 5.777 2.051 ( -0.316 -4.501 0.000) 4.512 2.104 ( -3.755 -6.527 0.000) 7.530 2.124 ( -3.292 5.473 0.000) 6.387 2.128 ( -0.810 -0.891 0.000) 1.205 2.182 ( 0.604 -0.259 0.000) 0.657 2.183 ( -0.252 -1.732 0.000) 1.750 2.258 ( 2.146 4.669 0.000) 5.139 2.312 ( 0.182 7.178 0.000) 7.180 2.323 ( -1.671 -3.617 0.000) 3.985 2.336 ( 0.535 7.327 0.000) 7.347 2.567 ( 5.500 -4.213 0.000) 6.928 2.571 ( 5.536 -3.830 0.000) 6.732 2.603 ( 4.240 -4.285 0.000) 6.028 2.622 ( 5.211 -7.351 0.000) 9.010 2.630 ( 2.989 -4.604 0.000) 5.489 2.677 ( 6.156 -8.004 0.000) 10.098 2.732 ( -2.131 -1.696 0.000) 2.723 2.764 ( -3.036 -4.399 0.000) 5.345 2.967 ( -3.197 1.895 0.000) 3.716 2.979 ( -1.538 6.697 0.000) 6.871 3.014 ( -1.038 -2.583 0.000) 2.784 3.078 ( -2.288 -1.584 0.000) 2.783 3.127 ( 1.586 8.439 0.000) 8.587 3.133 ( 1.234 6.726 0.000) 6.838 3.195 ( -0.914 6.350 0.000) 6.416 3.197 ( -1.261 1.930 0.000) 2.306 3.258 ( -2.182 0.730 0.000) 2.300 3.335 ( -2.636 3.177 0.000) 4.128 3.354 ( 1.157 -5.291 0.000) 5.416 3.385 ( -0.203 -0.489 0.000) 0.529 3.462 ( 0.277 0.852 0.000) 0.895 3.463 ( 1.179 6.739 0.000) 6.841 3.502 ( 2.138 -0.782 0.000) 2.277 3.523 ( -0.764 4.793 0.000) 4.853 3.554 ( -1.822 -0.466 0.000) 1.881 3.586 ( -1.479 -1.690 0.000) 2.246 3.599 ( 0.328 -4.276 0.000) 4.289 3.610 ( -0.263 -2.916 0.000) 2.928 4.077 ( 0.926 -0.269 0.000) 0.965 4.092 ( 1.026 -1.612 0.000) 1.911 4.100 ( 0.257 0.317 0.000) 0.408 4.119 ( 0.122 0.117 0.000) 0.169 4.123 ( -0.641 -1.151 0.000) 1.317 4.139 ( -1.055 1.387 0.000) 1.743 4.147 ( 0.416 -1.260 0.000) 1.327 4.171 ( -0.272 -1.312 0.000) 1.340 4.288 ( -0.830 -1.370 0.000) 1.602 4.305 ( -1.528 -1.670 0.000) 2.264 4.317 ( 0.071 -3.844 0.000) 3.844 4.334 ( -0.822 -4.005 0.000) 4.089 4.484 ( 0.782 2.123 0.000) 2.262 4.506 ( -0.273 1.092 0.000) 1.125 4.548 ( 0.400 -2.923 0.000) 2.950 4.550 ( 0.252 -4.103 0.000) 4.111 4.932 ( 0.225 2.649 0.000) 2.659 4.969 ( -1.902 1.678 0.000) 2.536 4.977 ( -1.113 -1.604 0.000) 1.953 5.002 ( -2.131 -1.481 0.000) 2.596 5.165 ( 1.889 2.819 0.000) 3.393 5.211 ( 0.631 1.709 0.000) 1.822 5.231 ( 2.062 -3.549 0.000) 4.105 5.239 ( 0.549 -1.030 0.000) 1.167 ======================= Grid point 27 (18/36) ======================= q-point: (-0.50 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( -2.094 2.843 0.000) 3.531 1.390 ( 2.094 2.843 0.000) 3.531 1.433 ( -1.987 -0.811 0.000) 2.146 1.433 ( 1.987 -0.811 0.000) 2.146 1.526 ( -0.791 5.850 0.000) 5.903 1.526 ( 0.791 5.850 0.000) 5.903 1.589 ( -0.999 1.373 0.000) 1.698 1.589 ( 0.999 1.373 0.000) 1.698 1.642 ( -1.986 2.228 0.000) 2.985 1.642 ( 1.986 2.228 0.000) 2.985 1.715 ( -1.338 5.322 0.000) 5.488 1.715 ( 1.338 5.322 0.000) 5.488 1.737 ( -2.034 -0.983 0.000) 2.260 1.737 ( 2.034 -0.983 0.000) 2.260 1.778 ( -2.931 1.970 0.000) 3.531 1.778 ( 2.931 1.970 0.000) 3.531 1.850 ( -1.289 0.631 0.000) 1.436 1.850 ( 1.289 0.631 0.000) 1.436 1.929 ( -2.247 -3.845 0.000) 4.454 1.929 ( 2.247 -3.845 0.000) 4.454 1.972 ( -0.314 -1.923 0.000) 1.948 1.972 ( 0.314 -1.923 0.000) 1.948 2.052 ( -0.227 -5.701 0.000) 5.705 2.052 ( 0.227 -5.701 0.000) 5.705 2.081 ( -1.192 5.469 0.000) 5.597 2.081 ( 1.192 5.469 0.000) 5.597 2.186 ( -0.448 -4.239 0.000) 4.263 2.186 ( 0.448 -4.239 0.000) 4.263 2.301 ( -1.662 6.844 0.000) 7.043 2.301 ( 1.662 6.844 0.000) 7.043 2.329 ( -1.102 4.128 0.000) 4.272 2.329 ( 1.102 4.128 0.000) 4.272 2.652 ( -2.910 -3.209 0.000) 4.332 2.652 ( 2.910 -3.209 0.000) 4.332 2.654 ( -1.107 -2.631 0.000) 2.854 2.654 ( 1.107 -2.631 0.000) 2.854 2.691 ( -3.134 -3.625 0.000) 4.792 2.691 ( 3.134 -3.625 0.000) 4.792 2.734 ( -0.545 -6.378 0.000) 6.401 2.734 ( 0.545 -6.378 0.000) 6.401 2.938 ( -1.225 4.014 0.000) 4.197 2.938 ( 1.225 4.014 0.000) 4.197 3.023 ( -2.605 -3.821 0.000) 4.625 3.023 ( 2.605 -3.821 0.000) 4.625 3.155 ( -0.247 5.339 0.000) 5.344 3.155 ( 0.247 5.339 0.000) 5.344 3.171 ( -0.443 4.901 0.000) 4.921 3.171 ( 0.443 4.901 0.000) 4.921 3.275 ( -3.166 4.236 0.000) 5.288 3.275 ( 3.166 4.236 0.000) 5.288 3.374 ( -0.958 -2.651 0.000) 2.819 3.374 ( 0.958 -2.651 0.000) 2.819 3.471 ( -0.342 4.136 0.000) 4.151 3.471 ( 0.342 4.136 0.000) 4.151 3.523 ( -1.102 2.566 0.000) 2.792 3.523 ( 1.102 2.566 0.000) 2.792 3.547 ( -2.455 -1.816 0.000) 3.053 3.547 ( 2.455 -1.816 0.000) 3.053 3.605 ( -0.291 -4.399 0.000) 4.409 3.605 ( 0.291 -4.399 0.000) 4.409 4.098 ( -1.089 -0.488 0.000) 1.194 4.098 ( 1.089 -0.488 0.000) 1.194 4.109 ( -0.573 -1.086 0.000) 1.228 4.109 ( 0.573 -1.086 0.000) 1.228 4.120 ( -0.529 1.060 0.000) 1.185 4.120 ( 0.529 1.060 0.000) 1.185 4.160 ( -0.822 -1.712 0.000) 1.899 4.160 ( 0.822 -1.712 0.000) 1.899 4.283 ( -0.516 -1.154 0.000) 1.264 4.283 ( 0.516 -1.154 0.000) 1.264 4.321 ( -0.454 -4.259 0.000) 4.283 4.321 ( 0.454 -4.259 0.000) 4.283 4.498 ( -0.617 1.799 0.000) 1.902 4.498 ( 0.617 1.799 0.000) 1.902 4.553 ( -0.060 -3.370 0.000) 3.370 4.553 ( 0.060 -3.370 0.000) 3.370 4.942 ( -0.971 1.578 0.000) 1.852 4.942 ( 0.971 1.578 0.000) 1.852 4.970 ( -0.778 -1.132 0.000) 1.373 4.970 ( 0.778 -1.132 0.000) 1.373 5.201 ( -1.536 2.504 0.000) 2.937 5.201 ( 1.536 2.504 0.000) 2.937 5.250 ( -0.027 -2.301 0.000) 2.302 5.250 ( 0.027 -2.301 0.000) 2.302 ======================= Grid point 55 (19/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 0.000 0.000 16.453) 16.453 0.421 ( 0.000 0.000 19.496) 19.496 0.667 ( 0.000 0.000 -10.920) 10.920 0.730 ( 0.000 0.000 31.539) 31.539 0.793 ( 0.000 0.000 -15.706) 15.706 1.102 ( 0.000 0.000 4.479) 4.479 1.141 ( 0.000 0.000 2.509) 2.509 1.142 ( 0.000 0.000 9.682) 9.682 1.174 ( 0.000 0.000 4.954) 4.954 1.283 ( 0.000 0.000 -4.847) 4.847 1.359 ( 0.000 0.000 -2.207) 2.207 1.363 ( 0.000 0.000 -7.922) 7.922 1.377 ( 0.000 0.000 3.366) 3.366 1.392 ( 0.000 0.000 0.685) 0.685 1.423 ( 0.000 0.000 -13.017) 13.017 1.424 ( 0.000 0.000 -8.463) 8.463 1.446 ( 0.000 0.000 1.155) 1.155 1.488 ( 0.000 0.000 -1.691) 1.691 1.550 ( 0.000 0.000 5.346) 5.346 1.736 ( 0.000 0.000 3.722) 3.722 1.845 ( 0.000 0.000 -2.708) 2.708 1.864 ( 0.000 0.000 -8.611) 8.611 1.887 ( 0.000 0.000 1.158) 1.158 1.900 ( 0.000 0.000 1.392) 1.392 1.938 ( 0.000 0.000 -1.839) 1.839 1.991 ( 0.000 0.000 -1.146) 1.146 2.116 ( 0.000 0.000 -0.958) 0.958 2.189 ( 0.000 0.000 -10.412) 10.412 2.267 ( 0.000 0.000 0.824) 0.824 2.281 ( 0.000 0.000 -0.464) 0.464 2.392 ( 0.000 0.000 4.348) 4.348 2.425 ( 0.000 0.000 1.340) 1.340 2.453 ( 0.000 0.000 1.376) 1.376 2.516 ( 0.000 0.000 3.798) 3.798 2.583 ( 0.000 0.000 -3.446) 3.446 2.598 ( 0.000 0.000 -0.832) 0.832 2.682 ( 0.000 0.000 3.545) 3.545 2.751 ( 0.000 0.000 0.774) 0.774 2.760 ( 0.000 0.000 -2.279) 2.279 2.782 ( 0.000 0.000 -2.087) 2.087 2.822 ( 0.000 0.000 2.568) 2.568 2.862 ( 0.000 0.000 1.429) 1.429 2.868 ( 0.000 0.000 1.371) 1.371 2.883 ( 0.000 0.000 -0.128) 0.128 2.940 ( 0.000 0.000 3.020) 3.020 2.971 ( 0.000 0.000 1.210) 1.210 3.007 ( 0.000 0.000 -2.103) 2.103 3.040 ( 0.000 0.000 -4.408) 4.408 3.082 ( 0.000 0.000 3.797) 3.797 3.086 ( 0.000 0.000 2.120) 2.120 3.101 ( 0.000 0.000 1.442) 1.442 3.122 ( 0.000 0.000 -0.595) 0.595 3.322 ( 0.000 0.000 1.618) 1.618 3.409 ( 0.000 0.000 -6.400) 6.400 3.529 ( 0.000 0.000 0.288) 0.288 3.546 ( 0.000 0.000 -0.646) 0.646 3.685 ( 0.000 0.000 3.212) 3.212 3.743 ( 0.000 0.000 0.914) 0.914 3.745 ( 0.000 0.000 -1.228) 1.228 3.760 ( 0.000 0.000 -0.497) 0.497 3.770 ( 0.000 0.000 0.267) 0.267 3.774 ( 0.000 0.000 -0.066) 0.066 3.810 ( 0.000 0.000 1.886) 1.886 3.848 ( 0.000 0.000 -2.626) 2.626 3.936 ( 0.000 0.000 0.457) 0.457 3.943 ( 0.000 0.000 -0.022) 0.022 3.944 ( 0.000 0.000 -0.195) 0.195 3.951 ( 0.000 0.000 -0.763) 0.763 4.250 ( 0.000 0.000 0.383) 0.383 4.274 ( 0.000 0.000 -1.869) 1.869 4.308 ( 0.000 0.000 5.463) 5.463 4.450 ( 0.000 0.000 -7.837) 7.837 4.513 ( 0.000 0.000 7.721) 7.721 4.695 ( 0.000 0.000 -8.098) 8.098 4.958 ( 0.000 0.000 9.170) 9.170 5.121 ( 0.000 0.000 -5.671) 5.671 5.122 ( 0.000 0.000 5.801) 5.801 5.166 ( 0.000 0.000 3.866) 3.866 5.243 ( 0.000 0.000 -4.529) 4.529 5.258 ( 0.000 0.000 -4.899) 4.899 5.376 ( 0.000 0.000 4.390) 4.390 5.469 ( 0.000 0.000 -4.472) 4.472 5.709 ( 0.000 0.000 6.825) 6.825 5.836 ( 0.000 0.000 -4.812) 4.812 ======================= Grid point 56 (20/36) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 12.798 0.000 11.559) 17.245 0.550 ( 11.992 0.000 14.176) 18.568 0.746 ( 7.696 0.000 -9.635) 12.331 0.844 ( 4.281 0.000 -11.970) 12.712 0.902 ( 15.320 0.000 22.199) 26.972 0.978 ( -9.055 0.000 8.766) 12.603 1.066 ( -4.868 0.000 1.172) 5.007 1.087 ( -7.846 0.000 3.282) 8.505 1.195 ( 2.096 0.000 8.520) 8.774 1.208 ( -6.991 0.000 -6.400) 9.478 1.324 ( -3.246 0.000 2.346) 4.005 1.359 ( 0.440 0.000 5.024) 5.043 1.396 ( 3.240 0.000 -6.070) 6.881 1.426 ( -0.041 0.000 -1.468) 1.469 1.453 ( 0.900 0.000 -6.128) 6.193 1.461 ( -0.891 0.000 0.971) 1.317 1.466 ( 1.017 0.000 0.415) 1.098 1.508 ( 7.616 0.000 -13.380) 15.396 1.550 ( -0.454 0.000 -1.734) 1.793 1.705 ( -1.760 0.000 3.147) 3.606 1.779 ( -8.126 0.000 0.547) 8.145 1.887 ( 1.965 0.000 -7.626) 7.875 1.901 ( 1.462 0.000 2.748) 3.113 1.963 ( 5.916 0.000 0.848) 5.977 1.987 ( -0.888 0.000 -0.862) 1.238 1.989 ( 5.051 0.000 -1.339) 5.226 2.084 ( -2.579 0.000 0.407) 2.611 2.154 ( -7.104 0.000 -3.090) 7.747 2.211 ( -5.404 0.000 0.795) 5.462 2.226 ( -5.416 0.000 -0.516) 5.441 2.228 ( -5.711 0.000 -8.292) 10.069 2.248 ( -11.199 0.000 -9.765) 14.858 2.497 ( -1.905 0.000 5.641) 5.954 2.526 ( 0.250 0.000 1.272) 1.297 2.592 ( 3.734 0.000 4.856) 6.126 2.647 ( -0.947 0.000 0.925) 1.324 2.690 ( 0.349 0.000 3.662) 3.679 2.731 ( 1.438 0.000 -3.850) 4.110 2.782 ( 2.618 0.000 0.441) 2.655 2.804 ( 1.633 0.000 -1.556) 2.256 2.836 ( -3.086 0.000 1.565) 3.460 2.880 ( 1.067 0.000 0.792) 1.329 2.888 ( -6.709 0.000 0.013) 6.709 2.889 ( 0.499 0.000 -0.056) 0.502 2.940 ( 5.997 0.000 3.038) 6.723 2.975 ( 0.638 0.000 1.421) 1.557 3.002 ( 4.924 0.000 -1.044) 5.034 3.010 ( 0.248 0.000 -1.842) 1.858 3.082 ( -0.749 0.000 4.260) 4.325 3.084 ( -1.571 0.000 1.381) 2.091 3.105 ( -1.682 0.000 -0.672) 1.811 3.122 ( 2.075 0.000 0.752) 2.207 3.355 ( 1.428 0.000 2.551) 2.923 3.447 ( 1.174 0.000 -5.770) 5.888 3.524 ( 0.083 0.000 -0.498) 0.505 3.553 ( 0.660 0.000 -2.470) 2.556 3.703 ( 2.606 0.000 2.520) 3.625 3.746 ( 0.268 0.000 0.869) 0.909 3.753 ( 0.706 0.000 -1.482) 1.641 3.760 ( -0.138 0.000 -0.048) 0.146 3.767 ( -0.212 0.000 -0.006) 0.212 3.772 ( -0.225 0.000 -0.190) 0.294 3.826 ( 1.704 0.000 2.775) 3.256 3.868 ( 0.987 0.000 -0.771) 1.253 3.936 ( 0.084 0.000 0.419) 0.428 3.941 ( -0.119 0.000 0.131) 0.177 3.946 ( 0.185 0.000 -0.375) 0.418 3.951 ( -0.002 0.000 -0.699) 0.699 4.288 ( 3.889 0.000 3.795) 5.434 4.317 ( 1.246 0.000 5.091) 5.242 4.386 ( 7.305 0.000 -6.477) 9.763 4.452 ( 0.706 0.000 -7.371) 7.405 4.531 ( 2.117 0.000 6.622) 6.953 4.700 ( 0.971 0.000 -8.160) 8.218 4.795 ( -10.982 0.000 10.318) 15.068 4.970 ( -10.146 0.000 -5.398) 11.493 5.154 ( 1.406 0.000 3.442) 3.718 5.201 ( 1.553 0.000 0.420) 1.609 5.255 ( -0.844 0.000 -1.066) 1.359 5.287 ( -1.587 0.000 -1.808) 2.406 5.414 ( 5.203 0.000 2.591) 5.813 5.483 ( 2.160 0.000 -2.589) 3.372 5.681 ( -2.748 0.000 4.214) 5.031 5.729 ( -7.134 0.000 1.086) 7.216 ======================= Grid point 57 (21/36) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( -12.522 0.000 9.474) 15.702 0.753 ( 12.522 0.000 9.474) 15.702 0.787 ( -11.749 0.000 6.809) 13.579 0.787 ( 11.749 0.000 6.809) 13.579 0.911 ( -8.809 0.000 -5.207) 10.233 0.911 ( 8.809 0.000 -5.207) 10.233 1.065 ( -6.891 0.000 -8.713) 11.108 1.065 ( 6.891 0.000 -8.713) 11.108 1.245 ( -5.185 0.000 7.939) 9.482 1.245 ( 5.185 0.000 7.939) 9.482 1.311 ( -18.968 0.000 12.244) 22.576 1.311 ( 18.968 0.000 12.244) 22.576 1.388 ( -2.397 0.000 3.393) 4.154 1.388 ( 2.397 0.000 3.393) 4.154 1.456 ( -2.206 0.000 -5.306) 5.747 1.456 ( 2.206 0.000 -5.306) 5.747 1.471 ( -0.565 0.000 -0.449) 0.722 1.471 ( 0.565 0.000 -0.449) 0.722 1.649 ( -3.184 0.000 -6.746) 7.460 1.649 ( 3.184 0.000 -6.746) 7.460 1.808 ( -9.933 0.000 -6.217) 11.718 1.808 ( 9.933 0.000 -6.217) 11.718 1.941 ( -3.368 0.000 -1.453) 3.668 1.941 ( 3.368 0.000 -1.453) 3.668 2.070 ( -1.567 0.000 -0.151) 1.574 2.070 ( 1.567 0.000 -0.151) 1.574 2.080 ( -3.258 0.000 -0.156) 3.261 2.080 ( 3.258 0.000 -0.156) 3.261 2.115 ( -3.056 0.000 0.055) 3.056 2.115 ( 3.056 0.000 0.055) 3.056 2.154 ( -2.190 0.000 -8.081) 8.373 2.154 ( 2.190 0.000 -8.081) 8.373 2.506 ( -2.733 0.000 3.160) 4.178 2.506 ( 2.733 0.000 3.160) 4.178 2.613 ( -2.708 0.000 0.613) 2.776 2.613 ( 2.708 0.000 0.613) 2.776 2.747 ( -5.285 0.000 1.449) 5.480 2.747 ( 5.285 0.000 1.449) 5.480 2.797 ( -3.099 0.000 -0.050) 3.099 2.797 ( 3.099 0.000 -0.050) 3.099 2.817 ( -0.621 0.000 -0.431) 0.755 2.817 ( 0.621 0.000 -0.431) 0.755 2.893 ( -0.233 0.000 0.082) 0.247 2.893 ( 0.233 0.000 0.082) 0.247 3.001 ( -1.650 0.000 0.537) 1.735 3.001 ( 1.650 0.000 0.537) 1.735 3.031 ( -3.413 0.000 3.085) 4.601 3.031 ( 3.413 0.000 3.085) 4.601 3.073 ( -1.118 0.000 -0.227) 1.141 3.073 ( 1.118 0.000 -0.227) 1.141 3.110 ( -3.586 0.000 1.812) 4.018 3.110 ( 3.586 0.000 1.812) 4.018 3.405 ( -4.128 0.000 0.110) 4.129 3.405 ( 4.128 0.000 0.110) 4.129 3.546 ( -1.549 0.000 -4.484) 4.744 3.546 ( 1.549 0.000 -4.484) 4.744 3.753 ( -1.554 0.000 0.798) 1.747 3.753 ( 1.554 0.000 0.798) 1.747 3.753 ( -0.476 0.000 0.703) 0.849 3.753 ( 0.476 0.000 0.703) 0.849 3.768 ( -0.223 0.000 -0.388) 0.447 3.768 ( 0.223 0.000 -0.388) 0.447 3.860 ( -1.654 0.000 1.538) 2.258 3.860 ( 1.654 0.000 1.538) 2.258 3.939 ( -0.156 0.000 0.312) 0.349 3.939 ( 0.156 0.000 0.312) 0.349 3.950 ( -0.155 0.000 -0.573) 0.594 3.950 ( 0.155 0.000 -0.573) 0.594 4.330 ( -0.892 0.000 4.440) 4.529 4.330 ( 0.892 0.000 4.440) 4.529 4.467 ( -0.910 0.000 -5.538) 5.613 4.467 ( 0.910 0.000 -5.538) 5.613 4.613 ( -7.199 0.000 6.138) 9.461 4.613 ( 7.199 0.000 6.138) 9.461 4.790 ( -8.068 0.000 -7.113) 10.756 4.790 ( 8.068 0.000 -7.113) 10.756 5.203 ( -3.587 0.000 1.645) 3.947 5.203 ( 3.587 0.000 1.645) 3.947 5.235 ( -2.681 0.000 -0.188) 2.688 5.235 ( 2.681 0.000 -0.188) 2.688 5.502 ( -2.497 0.000 2.375) 3.446 5.502 ( 2.497 0.000 2.375) 3.446 5.647 ( -1.256 0.000 0.099) 1.259 5.647 ( 1.256 0.000 0.099) 1.259 ======================= Grid point 60 (22/36) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 0.000 13.979 10.170) 17.287 0.541 ( 0.000 11.525 12.328) 16.876 0.764 ( 0.000 8.323 -10.956) 13.759 0.856 ( 0.000 3.488 -15.037) 15.437 1.044 ( 0.000 23.636 19.957) 30.935 1.129 ( 0.000 3.206 7.770) 8.406 1.172 ( 0.000 3.658 2.130) 4.233 1.178 ( 0.000 5.312 -0.942) 5.395 1.273 ( 0.000 6.200 6.320) 8.853 1.294 ( 0.000 1.085 -1.260) 1.662 1.331 ( 0.000 0.037 -1.313) 1.313 1.333 ( 0.000 5.259 0.905) 5.336 1.406 ( 0.000 3.886 -4.338) 5.824 1.413 ( 0.000 -0.698 -2.572) 2.665 1.505 ( 0.000 2.141 -1.803) 2.799 1.523 ( 0.000 8.914 -2.697) 9.313 1.590 ( 0.000 7.823 -0.400) 7.833 1.617 ( 0.000 5.830 7.767) 9.712 1.668 ( 0.000 16.734 -6.760) 18.048 1.765 ( 0.000 -2.209 1.027) 2.436 1.851 ( 0.000 -0.864 -6.319) 6.378 1.859 ( 0.000 8.357 5.849) 10.200 1.873 ( 0.000 0.523 -5.887) 5.910 1.904 ( 0.000 2.408 1.449) 2.811 1.985 ( 0.000 -0.516 0.388) 0.645 2.048 ( 0.000 5.958 -7.873) 9.874 2.119 ( 0.000 -0.018 -1.500) 1.501 2.161 ( 0.000 -1.375 -4.176) 4.397 2.264 ( 0.000 -1.846 -0.079) 1.848 2.271 ( 0.000 -0.331 -1.582) 1.616 2.421 ( 0.000 -0.636 0.426) 0.765 2.443 ( 0.000 4.086 6.717) 7.862 2.453 ( 0.000 2.418 -1.559) 2.877 2.522 ( 0.000 -1.436 3.580) 3.857 2.524 ( 0.000 -5.081 1.091) 5.196 2.592 ( 0.000 3.555 -5.626) 6.656 2.672 ( 0.000 -1.692 2.958) 3.408 2.733 ( 0.000 -1.810 0.102) 1.813 2.740 ( 0.000 -0.963 -0.257) 0.997 2.745 ( 0.000 -4.411 -3.392) 5.564 2.773 ( 0.000 -1.059 2.224) 2.463 2.815 ( 0.000 -2.800 0.829) 2.920 2.878 ( 0.000 -0.393 1.012) 1.086 2.901 ( 0.000 -1.304 -0.955) 1.616 2.945 ( 0.000 -0.727 3.196) 3.277 2.979 ( 0.000 2.897 0.239) 2.907 2.987 ( 0.000 4.329 -0.039) 4.329 3.020 ( 0.000 -0.401 -1.161) 1.228 3.083 ( 0.000 4.312 4.007) 5.886 3.150 ( 0.000 4.161 0.830) 4.243 3.152 ( 0.000 1.823 1.767) 2.539 3.178 ( 0.000 3.440 -0.433) 3.467 3.290 ( 0.000 -1.787 1.108) 2.102 3.369 ( 0.000 -2.747 -6.261) 6.837 3.494 ( 0.000 -2.280 -0.051) 2.280 3.504 ( 0.000 -1.734 -0.643) 1.850 3.653 ( 0.000 -1.519 1.896) 2.430 3.692 ( 0.000 -2.979 -1.300) 3.250 3.773 ( 0.000 -1.626 2.731) 3.178 3.783 ( 0.000 -1.511 1.733) 2.299 3.892 ( 0.000 9.403 0.505) 9.416 3.909 ( 0.000 8.691 -0.694) 8.718 3.936 ( 0.000 12.227 2.186) 12.421 3.994 ( 0.000 10.644 -2.369) 10.904 4.042 ( 0.000 6.706 0.618) 6.735 4.074 ( 0.000 6.630 -2.619) 7.128 4.079 ( 0.000 9.242 1.859) 9.427 4.166 ( 0.000 10.273 -6.601) 12.211 4.313 ( 0.000 4.737 -0.565) 4.770 4.316 ( 0.000 4.267 -1.622) 4.565 4.381 ( 0.000 8.483 -0.121) 8.484 4.498 ( 0.000 5.197 -7.968) 9.513 4.502 ( 0.000 -0.436 7.941) 7.953 4.682 ( 0.000 -1.129 -7.913) 7.993 4.916 ( 0.000 -4.603 7.256) 8.593 5.044 ( 0.000 -7.020 -5.151) 8.707 5.073 ( 0.000 -4.603 6.523) 7.984 5.102 ( 0.000 -5.091 4.658) 6.900 5.193 ( 0.000 -5.808 -4.255) 7.200 5.221 ( 0.000 -3.143 -5.693) 6.503 5.296 ( 0.000 -7.285 3.071) 7.905 5.377 ( 0.000 -8.299 -4.209) 9.305 5.588 ( 0.000 -9.826 4.924) 10.991 5.637 ( 0.000 -12.404 2.092) 12.579 ======================= Grid point 61 (23/36) ======================= q-point: ( 0.25 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 8.953 8.803 11.061) 16.733 0.643 ( 10.563 10.346 7.819) 16.726 0.818 ( 5.575 6.693 -8.709) 12.318 0.912 ( 5.396 4.038 -12.555) 14.250 1.018 ( -8.810 4.827 6.670) 12.059 1.100 ( -4.447 6.287 -0.522) 7.718 1.116 ( -5.722 7.435 3.988) 10.194 1.159 ( -0.214 8.513 4.920) 9.835 1.225 ( 0.518 5.344 7.142) 8.934 1.277 ( 2.216 7.530 5.393) 9.523 1.323 ( -0.101 3.637 0.681) 3.702 1.384 ( -0.423 1.859 -2.733) 3.332 1.410 ( 0.564 1.813 -0.487) 1.960 1.465 ( 4.673 2.958 -0.520) 5.555 1.516 ( 2.223 3.263 -1.337) 4.169 1.538 ( 1.182 7.479 -2.268) 7.904 1.575 ( -0.335 9.582 3.629) 10.251 1.642 ( 1.808 8.589 2.821) 9.220 1.702 ( 1.842 10.594 -9.355) 14.253 1.760 ( -0.817 0.704 -1.309) 1.695 1.798 ( -3.099 5.479 2.454) 6.756 1.837 ( -2.050 1.550 -1.954) 3.229 1.907 ( 3.135 -0.789 -1.095) 3.413 1.943 ( 1.707 3.135 -0.830) 3.665 1.978 ( -1.350 -0.861 1.471) 2.174 2.048 ( -1.840 0.063 -3.854) 4.271 2.109 ( -0.003 2.867 -1.786) 3.378 2.138 ( -2.622 -0.679 -1.573) 3.132 2.174 ( -7.644 0.094 -1.604) 7.811 2.225 ( -4.716 0.374 -3.490) 5.879 2.259 ( -5.542 3.786 -0.829) 6.762 2.342 ( -7.845 5.149 -6.225) 11.261 2.488 ( -1.127 -1.353 2.244) 2.852 2.514 ( -0.005 -0.956 -0.083) 0.959 2.573 ( 4.202 -0.266 3.882) 5.727 2.631 ( -1.186 -1.020 -0.356) 1.605 2.657 ( 1.775 -2.476 1.426) 3.364 2.697 ( -1.427 -3.410 -1.141) 3.868 2.724 ( -3.226 -1.705 3.610) 5.133 2.775 ( -0.601 -1.708 -0.687) 1.937 2.792 ( 2.060 -2.445 -0.241) 3.206 2.836 ( 4.293 -4.185 -1.414) 6.160 2.898 ( -2.769 -0.398 5.161) 5.870 2.933 ( 3.604 0.120 0.035) 3.606 2.940 ( 3.007 2.459 -0.636) 3.936 2.999 ( -1.085 2.117 -2.467) 3.427 3.009 ( 1.927 1.249 2.243) 3.210 3.023 ( 2.543 0.882 1.384) 3.027 3.077 ( 0.168 3.727 2.345) 4.406 3.140 ( -1.180 3.235 -0.274) 3.455 3.146 ( -1.786 3.236 1.162) 3.874 3.161 ( -0.701 2.951 0.068) 3.034 3.322 ( 3.038 -1.778 2.051) 4.074 3.404 ( 1.521 -2.703 -4.632) 5.575 3.497 ( 0.583 -1.835 -0.999) 2.169 3.527 ( 1.003 -1.790 -2.699) 3.391 3.668 ( 1.921 -1.907 1.499) 3.094 3.698 ( 0.677 -3.073 -0.935) 3.283 3.777 ( 0.599 -1.306 3.148) 3.460 3.793 ( 0.385 -1.013 1.499) 1.849 3.900 ( 0.803 9.314 0.574) 9.367 3.911 ( 0.403 9.360 -0.080) 9.369 3.935 ( -0.337 11.703 1.413) 11.793 3.976 ( -2.014 12.212 -2.155) 12.563 4.053 ( 1.053 6.919 0.287) 7.005 4.068 ( 0.181 7.125 -0.607) 7.153 4.083 ( -0.093 8.870 -0.535) 8.886 4.124 ( -2.817 10.318 -3.993) 11.416 4.336 ( 3.229 4.784 3.343) 6.670 4.367 ( 2.709 5.535 4.649) 7.719 4.436 ( 4.376 3.743 -6.067) 8.365 4.503 ( 0.330 4.244 -5.969) 7.331 4.522 ( 2.897 0.896 4.815) 5.691 4.683 ( 0.743 -1.615 -7.623) 7.827 4.790 ( -9.863 -0.644 7.504) 12.410 4.926 ( -8.796 -4.589 -4.366) 10.839 5.088 ( 1.235 -6.082 3.777) 7.265 5.141 ( 1.572 -5.451 0.434) 5.690 5.192 ( -1.522 -5.859 -1.090) 6.150 5.223 ( -1.851 -5.701 -1.825) 6.266 5.331 ( 4.461 -7.254 2.156) 8.784 5.399 ( 2.547 -7.418 -2.843) 8.342 5.561 ( -2.997 -9.979 3.234) 10.910 5.580 ( -4.330 -11.043 2.307) 12.084 ======================= Grid point 62 (24/36) ======================= q-point: (-0.50 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -6.901 6.555 7.279) 11.982 0.808 ( 6.901 6.555 7.279) 11.982 0.882 ( -7.662 6.072 4.902) 10.937 0.882 ( 7.662 6.072 4.902) 10.937 0.965 ( -6.480 5.043 -3.680) 8.998 0.965 ( 6.480 5.043 -3.680) 8.998 1.076 ( -6.774 3.243 -8.980) 11.707 1.076 ( 6.774 3.243 -8.980) 11.707 1.278 ( -2.813 3.415 5.587) 7.126 1.278 ( 2.813 3.415 5.587) 7.126 1.393 ( -1.037 1.467 -1.231) 2.178 1.393 ( 1.037 1.467 -1.231) 2.178 1.477 ( -11.493 11.379 9.834) 18.928 1.477 ( 11.493 11.379 9.834) 18.928 1.535 ( -1.703 6.184 -0.276) 6.420 1.535 ( 1.703 6.184 -0.276) 6.420 1.587 ( -2.338 10.181 0.743) 10.472 1.587 ( 2.338 10.181 0.743) 10.472 1.732 ( -2.550 5.634 -2.508) 6.674 1.732 ( 2.550 5.634 -2.508) 6.674 1.856 ( -1.585 0.981 -3.550) 4.009 1.856 ( 1.585 0.981 -3.550) 4.009 1.879 ( -2.613 0.535 -2.928) 3.960 1.879 ( 2.613 0.535 -2.928) 3.960 1.997 ( -2.321 -2.324 1.016) 3.438 1.997 ( 2.321 -2.324 1.016) 3.438 2.105 ( -0.710 2.576 -2.142) 3.425 2.105 ( 0.710 2.576 -2.142) 3.425 2.144 ( -3.094 2.165 -2.255) 4.398 2.144 ( 3.094 2.165 -2.255) 4.398 2.235 ( -2.826 4.475 -4.775) 7.128 2.235 ( 2.826 4.475 -4.775) 7.128 2.509 ( -2.450 0.187 0.714) 2.559 2.509 ( 2.450 0.187 0.714) 2.559 2.591 ( -1.652 -1.421 0.086) 2.181 2.591 ( 1.652 -1.421 0.086) 2.181 2.684 ( -0.619 -5.368 0.275) 5.410 2.684 ( 0.619 -5.368 0.275) 5.410 2.728 ( -2.686 -0.975 1.483) 3.219 2.728 ( 2.686 -0.975 1.483) 3.219 2.843 ( -2.752 -0.504 3.525) 4.501 2.843 ( 2.752 -0.504 3.525) 4.501 2.925 ( -4.174 -1.856 -2.583) 5.248 2.925 ( 4.174 -1.856 -2.583) 5.248 2.989 ( -2.428 3.268 2.306) 4.678 2.989 ( 2.428 3.268 2.306) 4.678 3.036 ( -3.261 -0.039 -0.483) 3.297 3.036 ( 3.261 -0.039 -0.483) 3.297 3.103 ( -1.822 3.368 1.362) 4.065 3.103 ( 1.822 3.368 1.362) 4.065 3.141 ( -1.117 2.354 0.919) 2.763 3.141 ( 1.117 2.354 0.919) 2.763 3.383 ( -3.168 -1.251 0.266) 3.417 3.383 ( 3.168 -1.251 0.266) 3.417 3.519 ( -1.499 -1.897 -4.245) 4.885 3.519 ( 1.499 -1.897 -4.245) 4.885 3.703 ( -0.875 -2.771 0.366) 2.928 3.703 ( 0.875 -2.771 0.366) 2.928 3.789 ( -0.640 -0.781 2.229) 2.447 3.789 ( 0.640 -0.781 2.229) 2.447 3.917 ( -0.716 9.116 0.890) 9.187 3.917 ( 0.716 9.116 0.890) 9.187 3.936 ( -1.633 12.629 -0.658) 12.751 3.936 ( 1.633 12.629 -0.658) 12.751 4.072 ( -0.812 7.660 0.059) 7.703 4.072 ( 0.812 7.660 0.059) 7.703 4.087 ( -1.453 8.756 -1.515) 9.005 4.087 ( 1.453 8.756 -1.515) 9.005 4.382 ( -1.486 5.674 4.594) 7.450 4.382 ( 1.486 5.674 4.594) 7.450 4.498 ( -1.548 1.755 -4.252) 4.853 4.498 ( 1.548 1.755 -4.252) 4.853 4.620 ( -7.428 1.768 3.998) 8.619 4.620 ( 7.428 1.768 3.998) 8.619 4.762 ( -7.657 -2.851 -6.166) 10.236 4.762 ( 7.657 -2.851 -6.166) 10.236 5.135 ( -3.541 -6.330 1.619) 7.432 5.135 ( 3.541 -6.330 1.619) 7.432 5.174 ( -2.574 -5.530 -0.770) 6.148 5.174 ( 2.574 -5.530 -0.770) 6.148 5.416 ( -3.081 -6.962 2.750) 8.095 5.416 ( 3.081 -6.962 2.750) 8.095 5.522 ( -1.455 -10.765 -0.285) 10.866 5.522 ( 1.455 -10.765 -0.285) 10.866 ======================= Grid point 65 (25/36) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 0.000 16.115 0.496) 16.123 0.841 ( 0.000 15.188 4.469) 15.832 0.950 ( 0.000 6.711 -9.279) 11.451 0.965 ( 0.000 10.276 -6.612) 12.219 1.244 ( 0.000 7.106 4.017) 8.163 1.282 ( 0.000 5.930 2.867) 6.586 1.314 ( 0.000 7.714 -0.530) 7.732 1.320 ( 0.000 6.381 -2.299) 6.782 1.343 ( 0.000 2.788 1.290) 3.072 1.398 ( 0.000 1.239 -3.068) 3.309 1.404 ( 0.000 6.380 4.511) 7.814 1.475 ( 0.000 6.071 4.322) 7.453 1.489 ( 0.000 5.890 -1.592) 6.101 1.543 ( 0.000 4.722 -1.268) 4.889 1.602 ( 0.000 2.541 2.584) 3.624 1.655 ( 0.000 1.361 1.399) 1.952 1.660 ( 0.000 18.089 10.240) 20.786 1.771 ( 0.000 0.509 -1.429) 1.517 1.794 ( 0.000 0.211 2.813) 2.821 1.889 ( 0.000 0.234 -0.486) 0.540 1.897 ( 0.000 13.771 -5.189) 14.716 1.913 ( 0.000 -0.161 -0.710) 0.728 1.969 ( 0.000 0.505 3.819) 3.852 2.051 ( 0.000 7.195 -3.498) 8.001 2.089 ( 0.000 15.750 3.743) 16.189 2.105 ( 0.000 0.386 -0.035) 0.388 2.170 ( 0.000 3.684 -2.657) 4.542 2.188 ( 0.000 2.302 2.038) 3.075 2.278 ( 0.000 8.532 -6.953) 11.007 2.289 ( 0.000 2.550 -5.704) 6.248 2.359 ( 0.000 -2.730 -2.091) 3.439 2.387 ( 0.000 -4.318 -2.802) 5.148 2.518 ( 0.000 -1.888 2.462) 3.103 2.554 ( 0.000 -2.458 0.524) 2.513 2.570 ( 0.000 3.861 1.366) 4.095 2.584 ( 0.000 -1.928 1.911) 2.715 2.591 ( 0.000 1.168 -2.623) 2.871 2.642 ( 0.000 -3.248 -1.465) 3.563 2.752 ( 0.000 1.872 -1.158) 2.201 2.755 ( 0.000 2.945 -1.364) 3.246 2.777 ( 0.000 -0.440 1.212) 1.289 2.789 ( 0.000 0.886 0.023) 0.886 2.878 ( 0.000 2.180 1.801) 2.828 2.885 ( 0.000 1.288 1.372) 1.882 2.985 ( 0.000 2.452 2.606) 3.578 3.046 ( 0.000 2.386 -0.382) 2.416 3.053 ( 0.000 2.271 -2.620) 3.468 3.080 ( 0.000 3.813 -2.755) 4.704 3.158 ( 0.000 1.966 4.306) 4.734 3.183 ( 0.000 3.246 4.600) 5.630 3.194 ( 0.000 0.383 -0.788) 0.876 3.245 ( 0.000 2.001 1.536) 2.522 3.273 ( 0.000 -0.281 0.253) 0.378 3.346 ( 0.000 1.367 -4.632) 4.830 3.459 ( 0.000 -0.916 -1.795) 2.015 3.472 ( 0.000 -1.240 -1.174) 1.707 3.631 ( 0.000 -0.634 1.201) 1.358 3.650 ( 0.000 -1.186 -0.036) 1.187 3.746 ( 0.000 -1.016 3.021) 3.188 3.747 ( 0.000 -1.762 2.879) 3.375 4.066 ( 0.000 4.427 0.422) 4.447 4.080 ( 0.000 5.149 -0.948) 5.236 4.116 ( 0.000 4.274 0.358) 4.289 4.137 ( 0.000 2.945 -1.394) 3.259 4.160 ( 0.000 5.258 0.088) 5.259 4.173 ( 0.000 4.373 -1.016) 4.489 4.241 ( 0.000 6.411 3.182) 7.157 4.308 ( 0.000 1.717 -2.101) 2.713 4.380 ( 0.000 3.926 1.279) 4.129 4.407 ( 0.000 2.638 -1.277) 2.931 4.498 ( 0.000 -0.434 2.791) 2.825 4.588 ( 0.000 9.627 3.015) 10.088 4.597 ( 0.000 -1.161 -5.740) 5.856 4.677 ( 0.000 1.538 -4.559) 4.811 4.791 ( 0.000 -4.724 2.373) 5.287 4.889 ( 0.000 -6.184 -6.768) 9.167 4.949 ( 0.000 -4.621 4.624) 6.537 4.999 ( 0.000 -5.499 4.731) 7.254 5.029 ( 0.000 -9.540 -1.706) 9.691 5.081 ( 0.000 -10.503 -3.030) 10.931 5.119 ( 0.000 -7.380 0.798) 7.423 5.175 ( 0.000 -9.610 -4.073) 10.438 5.405 ( 0.000 -6.121 5.070) 7.948 5.465 ( 0.000 -4.588 -0.194) 4.592 ======================= Grid point 66 (26/36) ======================= q-point: ( 0.25 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 4.129 12.385 3.698) 13.569 0.917 ( 5.585 14.734 2.065) 15.892 0.991 ( 3.926 7.911 -6.659) 11.061 1.006 ( 4.213 7.370 -7.685) 11.451 1.169 ( -6.670 8.729 2.823) 11.343 1.212 ( -7.371 7.036 0.967) 10.236 1.246 ( -5.026 6.582 0.190) 8.283 1.291 ( -4.125 5.620 -2.630) 7.451 1.354 ( 0.851 6.386 1.907) 6.718 1.405 ( 0.244 6.455 3.813) 7.502 1.433 ( 2.140 2.950 -1.959) 4.137 1.478 ( -0.209 3.975 2.434) 4.666 1.513 ( 2.926 3.848 -1.059) 4.949 1.553 ( 0.681 2.162 -2.231) 3.181 1.607 ( 2.157 0.247 1.867) 2.863 1.663 ( 0.196 2.343 -1.652) 2.873 1.703 ( 3.578 16.928 8.882) 19.448 1.764 ( 0.315 0.020 2.758) 2.776 1.806 ( 0.936 1.652 2.867) 3.439 1.872 ( -2.376 0.273 -0.212) 2.401 1.896 ( 0.260 7.711 -0.785) 7.756 1.924 ( 0.058 5.184 -0.355) 5.197 1.953 ( -2.060 -0.175 3.892) 4.407 1.993 ( -6.685 0.719 3.069) 7.391 2.080 ( 0.972 9.393 -1.293) 9.532 2.129 ( 1.517 9.269 -1.950) 9.593 2.153 ( 1.397 8.588 -0.131) 8.702 2.210 ( 0.774 3.864 -0.044) 3.941 2.246 ( -0.393 7.765 -7.288) 10.657 2.293 ( -1.549 7.870 -3.285) 8.668 2.337 ( -2.044 1.557 -3.348) 4.220 2.390 ( 0.182 -3.268 -4.897) 5.890 2.448 ( -4.882 0.417 1.861) 5.241 2.522 ( -2.822 3.826 -1.844) 5.099 2.545 ( -1.210 -5.930 0.547) 6.076 2.595 ( -1.205 1.008 -2.372) 2.845 2.628 ( 0.680 -1.151 0.337) 1.379 2.665 ( 0.000 1.451 -1.238) 1.907 2.727 ( -0.490 -1.282 2.184) 2.579 2.742 ( 1.149 -1.342 1.038) 2.049 2.773 ( -1.398 1.700 -0.720) 2.316 2.779 ( 2.353 -0.286 -1.282) 2.695 2.883 ( -0.765 -0.628 3.390) 3.531 2.910 ( 0.911 0.228 1.511) 1.779 2.995 ( 1.991 2.392 1.272) 3.362 3.041 ( -0.295 2.001 -2.195) 2.985 3.071 ( 2.239 2.954 0.631) 3.759 3.093 ( 0.419 3.713 -0.505) 3.770 3.148 ( -0.570 3.226 3.591) 4.861 3.177 ( 0.037 0.839 1.483) 1.705 3.206 ( -1.962 1.439 -0.136) 2.437 3.217 ( -1.915 2.198 -0.290) 2.929 3.308 ( 4.148 0.587 1.609) 4.488 3.379 ( 2.184 0.760 -2.103) 3.126 3.465 ( 0.824 -0.928 -1.938) 2.301 3.496 ( 1.139 -1.029 -2.826) 3.216 3.635 ( 0.833 -1.346 0.837) 1.791 3.650 ( 0.259 -1.548 -0.076) 1.572 3.751 ( 0.954 -1.221 4.012) 4.301 3.766 ( 0.910 -1.279 2.444) 2.904 4.081 ( 1.550 4.677 0.304) 4.937 4.091 ( 1.128 5.453 -0.563) 5.597 4.123 ( 0.302 4.680 -0.465) 4.713 4.135 ( -0.321 2.911 -1.300) 3.204 4.162 ( 0.264 4.774 0.407) 4.799 4.170 ( -0.181 5.107 -0.146) 5.113 4.246 ( 0.679 6.615 1.730) 6.871 4.293 ( -1.461 5.320 -2.112) 5.907 4.402 ( 2.463 -0.437 2.134) 3.288 4.436 ( 2.567 2.117 -0.735) 3.408 4.497 ( -0.193 -2.481 2.288) 3.381 4.569 ( -2.140 1.304 -2.004) 3.209 4.618 ( 2.535 4.957 -0.562) 5.595 4.680 ( 0.605 3.073 -3.817) 4.937 4.767 ( -2.729 -0.591 0.871) 2.925 4.820 ( -6.062 -2.773 -3.511) 7.534 4.931 ( -0.231 -8.070 3.443) 8.777 4.987 ( 0.073 -9.802 -1.653) 9.940 5.030 ( -1.896 -8.926 1.707) 9.283 5.076 ( -2.397 -8.007 -2.322) 8.675 5.171 ( 5.869 -6.043 0.961) 8.479 5.209 ( 3.946 -9.575 -2.342) 10.618 5.371 ( -3.362 -6.620 3.928) 8.400 5.413 ( -5.112 -3.765 0.238) 6.353 ======================= Grid point 67 (27/36) ======================= q-point: (-0.50 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( -6.224 7.794 3.044) 10.429 0.974 ( 6.224 7.794 3.044) 10.429 1.036 ( -1.608 9.905 0.949) 10.079 1.036 ( 1.608 9.905 0.949) 10.079 1.113 ( -2.156 8.841 -4.543) 10.171 1.113 ( 2.156 8.841 -4.543) 10.171 1.189 ( -3.288 7.224 -4.138) 8.951 1.189 ( 3.288 7.224 -4.138) 8.951 1.385 ( -2.001 6.827 4.519) 8.428 1.385 ( 2.001 6.827 4.519) 8.428 1.461 ( -1.333 4.712 -0.598) 4.933 1.461 ( 1.333 4.712 -0.598) 4.933 1.573 ( -1.728 1.983 -1.496) 3.026 1.573 ( 1.728 1.983 -1.496) 3.026 1.641 ( -2.343 -2.214 -1.721) 3.654 1.641 ( 2.343 -2.214 -1.721) 3.654 1.763 ( -1.787 4.127 3.555) 5.733 1.763 ( 1.787 4.127 3.555) 5.733 1.830 ( -1.591 3.338 4.392) 5.741 1.830 ( 1.591 3.338 4.392) 5.741 1.900 ( -0.725 4.833 3.089) 5.782 1.900 ( 0.725 4.833 3.089) 5.782 1.920 ( -1.772 3.103 2.571) 4.402 1.920 ( 1.772 3.103 2.571) 4.402 2.117 ( -2.182 11.271 -2.501) 11.750 2.117 ( 2.182 11.271 -2.501) 11.750 2.204 ( -2.689 6.141 1.794) 6.940 2.204 ( 2.689 6.141 1.794) 6.940 2.267 ( -0.800 12.333 -4.151) 13.038 2.267 ( 0.800 12.333 -4.151) 13.038 2.323 ( -3.951 3.398 -5.281) 7.419 2.323 ( 3.951 3.398 -5.281) 7.419 2.464 ( -4.148 -4.827 -3.345) 7.190 2.464 ( 4.148 -4.827 -3.345) 7.190 2.547 ( -2.486 -0.445 -1.363) 2.870 2.547 ( 2.486 -0.445 -1.363) 2.870 2.636 ( -1.415 -0.230 0.110) 1.438 2.636 ( 1.415 -0.230 0.110) 1.438 2.744 ( -1.428 0.145 -0.106) 1.439 2.744 ( 1.428 0.145 -0.106) 1.439 2.804 ( -2.651 -1.133 2.936) 4.115 2.804 ( 2.651 -1.133 2.936) 4.115 2.884 ( -2.729 -1.077 1.025) 3.108 2.884 ( 2.729 -1.077 1.025) 3.108 3.041 ( -1.564 1.805 -0.092) 2.390 3.041 ( 1.564 1.805 -0.092) 2.390 3.093 ( -0.906 3.679 0.005) 3.789 3.093 ( 0.906 3.679 0.005) 3.789 3.154 ( -1.704 0.926 0.774) 2.088 3.154 ( 1.704 0.926 0.774) 2.088 3.188 ( -0.804 2.447 1.373) 2.919 3.188 ( 0.804 2.447 1.373) 2.919 3.378 ( -2.545 0.933 1.190) 2.960 3.378 ( 2.545 0.933 1.190) 2.960 3.489 ( -1.505 -0.756 -3.980) 4.322 3.489 ( 1.505 -0.756 -3.980) 4.322 3.653 ( -0.509 -2.098 0.172) 2.166 3.653 ( 0.509 -2.098 0.172) 2.166 3.768 ( -0.674 -1.082 3.460) 3.687 3.768 ( 0.674 -1.082 3.460) 3.687 4.110 ( -0.685 3.795 -0.313) 3.869 4.110 ( 0.685 3.795 -0.313) 3.869 4.120 ( -0.766 6.560 -0.766) 6.649 4.120 ( 0.766 6.560 -0.766) 6.649 4.168 ( -0.212 3.753 0.382) 3.778 4.168 ( 0.212 3.753 0.382) 3.778 4.265 ( -1.331 7.505 -0.313) 7.629 4.265 ( 1.331 7.505 -0.313) 7.629 4.452 ( -2.005 -2.398 1.730) 3.573 4.452 ( 2.005 -2.398 1.730) 3.573 4.516 ( -3.010 -0.953 -0.831) 3.265 4.516 ( 3.010 -0.953 -0.831) 3.265 4.692 ( -3.680 2.704 -1.576) 4.831 4.692 ( 3.680 2.704 -1.576) 4.831 4.719 ( -1.799 2.507 -1.390) 3.384 4.719 ( 1.799 2.507 -1.390) 3.384 4.962 ( -2.962 -9.878 1.423) 10.410 4.962 ( 2.962 -9.878 1.423) 10.410 5.023 ( -2.306 -8.559 -1.638) 9.014 5.023 ( 2.306 -8.559 -1.638) 9.014 5.283 ( -2.526 -9.042 0.023) 9.388 5.283 ( 2.526 -9.042 0.023) 9.388 5.307 ( -2.858 -3.226 1.730) 4.644 5.307 ( 2.858 -3.226 1.730) 4.644 ======================= Grid point 70 (28/36) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 0.000 10.299 -0.025) 10.299 1.153 ( 0.000 12.615 -0.540) 12.626 1.158 ( 0.000 10.335 -3.081) 10.784 1.178 ( 0.000 14.372 -3.633) 14.824 1.380 ( 0.000 5.250 4.990) 7.243 1.393 ( 0.000 2.730 5.621) 6.249 1.423 ( 0.000 7.134 -0.742) 7.172 1.437 ( 0.000 4.389 -0.304) 4.399 1.480 ( 0.000 6.640 -2.593) 7.129 1.499 ( 0.000 6.871 -0.907) 6.930 1.524 ( 0.000 5.696 -1.351) 5.854 1.573 ( 0.000 4.963 -3.628) 6.147 1.607 ( 0.000 4.322 3.996) 5.886 1.625 ( 0.000 5.187 2.687) 5.842 1.682 ( 0.000 5.562 -1.763) 5.834 1.692 ( 0.000 6.679 -1.252) 6.796 1.757 ( 0.000 -1.946 0.913) 2.150 1.772 ( 0.000 1.037 0.263) 1.069 1.877 ( 0.000 -0.517 0.366) 0.633 1.880 ( 0.000 -2.151 0.776) 2.287 1.927 ( 0.000 -3.404 4.232) 5.431 1.955 ( 0.000 1.451 0.864) 1.689 1.996 ( 0.000 -1.178 2.353) 2.632 2.072 ( 0.000 -0.964 -1.789) 2.032 2.129 ( 0.000 -6.895 -0.484) 6.912 2.173 ( 0.000 -4.345 -5.474) 6.989 2.247 ( 0.000 13.714 8.649) 16.214 2.323 ( 0.000 -9.640 4.511) 10.643 2.326 ( 0.000 -5.275 0.294) 5.283 2.376 ( 0.000 1.271 -3.404) 3.633 2.397 ( 0.000 -1.661 -1.110) 1.998 2.488 ( 0.000 17.075 0.442) 17.081 2.500 ( 0.000 11.937 -8.923) 14.904 2.537 ( 0.000 10.242 -1.957) 10.427 2.584 ( 0.000 1.818 0.492) 1.884 2.608 ( 0.000 3.380 -0.927) 3.504 2.670 ( 0.000 3.312 2.338) 4.054 2.706 ( 0.000 2.080 -2.805) 3.492 2.742 ( 0.000 -0.500 -1.440) 1.525 2.778 ( 0.000 -1.581 -2.260) 2.758 2.794 ( 0.000 3.029 0.403) 3.056 2.833 ( 0.000 1.189 -2.826) 3.066 2.909 ( 0.000 -0.182 2.299) 2.306 2.946 ( 0.000 1.227 1.106) 1.652 3.009 ( 0.000 0.217 3.804) 3.810 3.066 ( 0.000 -1.126 -1.311) 1.728 3.075 ( 0.000 1.827 0.283) 1.849 3.131 ( 0.000 0.647 -3.481) 3.541 3.202 ( 0.000 2.835 0.004) 2.835 3.206 ( 0.000 2.375 -0.237) 2.387 3.270 ( 0.000 1.192 0.198) 1.208 3.275 ( 0.000 1.710 0.768) 1.874 3.293 ( 0.000 6.076 7.221) 9.437 3.401 ( 0.000 2.712 0.744) 2.812 3.458 ( 0.000 -0.014 -1.295) 1.296 3.461 ( 0.000 1.132 -4.750) 4.883 3.627 ( 0.000 0.065 0.942) 0.945 3.636 ( 0.000 -0.435 0.498) 0.661 3.711 ( 0.000 -1.938 3.373) 3.890 3.721 ( 0.000 -1.797 2.300) 2.919 4.097 ( 0.000 0.266 0.939) 0.976 4.123 ( 0.000 0.558 -1.290) 1.405 4.129 ( 0.000 -1.345 1.028) 1.693 4.153 ( 0.000 -0.955 -1.085) 1.446 4.212 ( 0.000 -1.883 0.290) 1.906 4.231 ( 0.000 -2.008 -0.679) 2.119 4.238 ( 0.000 -4.766 0.248) 4.773 4.255 ( 0.000 -2.893 -2.135) 3.595 4.444 ( 0.000 0.598 1.886) 1.979 4.445 ( 0.000 -2.543 1.384) 2.895 4.486 ( 0.000 2.353 -1.226) 2.653 4.486 ( 0.000 -3.819 -1.670) 4.168 4.640 ( 0.000 -6.205 2.653) 6.749 4.661 ( 0.000 -8.822 2.811) 9.259 4.700 ( 0.000 -2.130 -2.454) 3.249 4.747 ( 0.000 -8.511 -5.464) 10.114 4.849 ( 0.000 -4.426 3.615) 5.715 4.924 ( 0.000 0.258 -1.891) 1.909 4.983 ( 0.000 1.076 -0.335) 1.127 5.000 ( 0.000 5.986 -2.152) 6.361 5.031 ( 0.000 0.432 -0.172) 0.465 5.046 ( 0.000 -2.846 -3.019) 4.149 5.337 ( 0.000 -1.650 5.183) 5.440 5.392 ( 0.000 -3.351 -0.238) 3.360 ======================= Grid point 71 (29/36) ======================= q-point: ( 0.25 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 0.335 10.718 -0.010) 10.724 1.141 ( 0.739 8.857 -3.742) 9.643 1.204 ( 3.240 10.531 -0.198) 11.020 1.220 ( 2.771 12.883 -1.540) 13.267 1.308 ( -4.922 5.496 2.527) 7.798 1.370 ( -4.424 5.406 -0.583) 7.010 1.406 ( -1.642 7.760 -0.205) 7.935 1.421 ( -2.189 8.020 -1.250) 8.407 1.493 ( 0.964 5.963 0.790) 6.092 1.506 ( 3.681 4.540 0.515) 5.868 1.531 ( 0.296 6.196 0.250) 6.209 1.577 ( -0.446 2.939 -0.536) 3.020 1.589 ( -1.512 6.231 1.886) 6.684 1.611 ( -0.331 2.666 2.683) 3.797 1.655 ( -1.418 5.993 -1.026) 6.243 1.701 ( -1.223 3.297 -4.174) 5.458 1.747 ( 0.032 -0.812 2.716) 2.835 1.789 ( 0.737 0.087 -0.143) 0.756 1.870 ( -5.298 -1.009 4.752) 7.188 1.878 ( -0.215 0.609 3.509) 3.568 1.906 ( 0.757 -1.973 2.656) 3.394 1.954 ( 1.940 0.448 1.614) 2.563 1.995 ( -1.037 2.470 -1.133) 2.908 2.023 ( -3.244 -0.633 -2.163) 3.950 2.141 ( 1.456 -7.696 -2.814) 8.323 2.176 ( 1.887 -5.234 -5.496) 7.821 2.287 ( -1.941 -6.853 1.530) 7.285 2.305 ( 2.573 8.116 7.091) 11.080 2.350 ( 0.993 2.137 -0.482) 2.405 2.390 ( 2.404 2.242 1.002) 3.437 2.431 ( 1.822 -3.171 -2.829) 4.623 2.507 ( 1.925 13.804 -2.982) 14.253 2.518 ( 2.314 12.306 -2.472) 12.763 2.556 ( 1.413 9.258 -1.561) 9.494 2.563 ( -1.416 4.823 1.731) 5.316 2.628 ( 0.303 1.641 2.747) 3.214 2.659 ( -3.057 4.114 -3.452) 6.179 2.709 ( 2.826 1.168 -1.309) 3.326 2.720 ( -1.668 -3.225 -0.987) 3.763 2.779 ( -2.915 5.958 -3.664) 7.578 2.789 ( -3.059 3.877 -1.033) 5.045 2.797 ( 1.324 0.697 -1.034) 1.819 2.887 ( -1.885 0.257 4.064) 4.487 2.929 ( -1.113 0.132 0.607) 1.275 3.021 ( 2.046 0.229 1.839) 2.760 3.061 ( 0.319 0.191 -1.750) 1.789 3.101 ( 1.708 0.081 0.685) 1.842 3.139 ( 0.349 -0.400 -1.626) 1.711 3.185 ( -1.736 0.659 0.596) 1.950 3.211 ( -2.544 2.846 -1.821) 4.230 3.234 ( -0.173 2.478 1.755) 3.041 3.255 ( -0.951 1.709 0.804) 2.114 3.350 ( 3.953 3.378 4.645) 6.972 3.419 ( 1.262 2.213 2.543) 3.599 3.469 ( 0.883 1.195 -4.459) 4.700 3.486 ( 1.686 0.149 -2.258) 2.822 3.614 ( -0.607 -0.690 0.700) 1.155 3.629 ( -0.719 -0.740 0.125) 1.039 3.721 ( 1.040 -1.916 3.792) 4.374 3.736 ( 0.897 -1.972 2.100) 3.017 4.109 ( 1.220 -0.102 0.874) 1.504 4.132 ( 0.600 0.037 -0.149) 0.620 4.135 ( 0.723 -0.851 -0.132) 1.124 4.158 ( 0.108 -0.362 -1.215) 1.272 4.220 ( 0.918 -2.613 0.219) 2.778 4.231 ( 0.212 -2.264 -0.272) 2.291 4.245 ( 0.674 -4.977 0.100) 5.024 4.263 ( 0.590 -3.480 -2.040) 4.077 4.425 ( -1.351 -1.331 1.261) 2.277 4.447 ( -0.003 -1.218 0.749) 1.430 4.467 ( -1.994 0.304 -1.052) 2.275 4.476 ( -0.914 -1.177 -0.928) 1.756 4.651 ( 1.199 -6.362 2.195) 6.836 4.666 ( 0.765 -8.385 2.110) 8.680 4.709 ( 0.415 -4.878 -1.606) 5.152 4.749 ( -0.577 -8.598 -4.147) 9.563 4.825 ( -1.071 -0.549 1.770) 2.140 4.874 ( -3.235 2.712 -2.236) 4.777 4.925 ( -2.303 1.238 0.650) 2.694 4.984 ( -3.621 -0.214 -5.292) 6.415 5.089 ( 5.193 -0.642 2.503) 5.800 5.130 ( 5.947 0.754 -1.475) 6.173 5.307 ( -2.773 -0.961 5.052) 5.842 5.366 ( -2.922 -2.017 -0.752) 3.630 ======================= Grid point 72 (30/36) ======================= q-point: (-0.50 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( -2.389 8.066 -0.244) 8.416 1.135 ( 2.389 8.066 -0.244) 8.416 1.252 ( -2.692 9.007 -0.440) 9.411 1.252 ( 2.692 9.007 -0.440) 9.411 1.275 ( -2.299 7.821 -2.852) 8.636 1.275 ( 2.299 7.821 -2.852) 8.636 1.390 ( -0.213 11.157 0.003) 11.159 1.390 ( 0.213 11.157 0.003) 11.159 1.527 ( -1.126 3.942 1.315) 4.305 1.527 ( 1.126 3.942 1.315) 4.305 1.557 ( -1.155 5.342 2.795) 6.139 1.557 ( 1.155 5.342 2.795) 6.139 1.598 ( -2.475 1.762 -0.650) 3.107 1.598 ( 2.475 1.762 -0.650) 3.107 1.648 ( -2.125 3.951 -2.152) 4.976 1.648 ( 2.125 3.951 -2.152) 4.976 1.770 ( -2.224 0.718 2.932) 3.749 1.770 ( 2.224 0.718 2.932) 3.749 1.841 ( -2.212 -1.168 4.199) 4.888 1.841 ( 2.212 -1.168 4.199) 4.888 1.950 ( -2.878 1.562 -0.483) 3.310 1.950 ( 2.878 1.562 -0.483) 3.310 1.986 ( -1.442 1.322 -0.715) 2.083 1.986 ( 1.442 1.322 -0.715) 2.083 2.187 ( -2.658 -6.422 -3.464) 7.766 2.187 ( 2.658 -6.422 -3.464) 7.766 2.281 ( -2.987 -6.202 -1.220) 6.991 2.281 ( 2.987 -6.202 -1.220) 6.991 2.399 ( -1.408 9.365 2.764) 9.866 2.399 ( 1.408 9.365 2.764) 9.866 2.494 ( -4.082 3.082 0.750) 5.170 2.494 ( 4.082 3.082 0.750) 5.170 2.561 ( -1.407 7.425 -1.277) 7.665 2.561 ( 1.407 7.425 -1.277) 7.665 2.580 ( -1.932 11.296 -1.355) 11.540 2.580 ( 1.932 11.296 -1.355) 11.540 2.665 ( -3.095 1.823 0.905) 3.704 2.665 ( 3.095 1.823 0.905) 3.704 2.720 ( -0.030 2.364 -3.032) 3.845 2.720 ( 0.030 2.364 -3.032) 3.845 2.808 ( -2.636 1.069 -0.325) 2.863 2.808 ( 2.636 1.069 -0.325) 2.863 2.889 ( -2.488 -0.047 0.109) 2.491 2.889 ( 2.488 -0.047 0.109) 2.491 3.066 ( -1.494 0.780 0.694) 1.823 3.066 ( 1.494 0.780 0.694) 1.823 3.129 ( -1.403 -1.217 0.497) 1.923 3.129 ( 1.403 -1.217 0.497) 1.923 3.162 ( -1.333 1.330 -1.226) 2.247 3.162 ( 1.333 1.330 -1.226) 2.247 3.243 ( -0.832 2.459 0.795) 2.715 3.243 ( 0.832 2.459 0.795) 2.715 3.412 ( -2.189 1.950 4.062) 5.009 3.412 ( 2.189 1.950 4.062) 5.009 3.492 ( -0.970 0.987 -3.573) 3.832 3.492 ( 0.970 0.987 -3.573) 3.832 3.615 ( -0.687 -1.585 -0.011) 1.727 3.615 ( 0.687 -1.585 -0.011) 1.727 3.739 ( -0.660 -2.006 3.029) 3.692 3.739 ( 0.660 -2.006 3.029) 3.692 4.132 ( -0.791 -0.457 0.476) 1.030 4.132 ( 0.791 -0.457 0.476) 1.030 4.151 ( -0.785 -0.309 -0.879) 1.218 4.151 ( 0.785 -0.309 -0.879) 1.218 4.234 ( -0.221 -2.162 0.147) 2.178 4.234 ( 0.221 -2.162 0.147) 2.178 4.262 ( -0.844 -5.479 -0.838) 5.607 4.262 ( 0.844 -5.479 -0.838) 5.607 4.422 ( -1.532 -1.051 -0.529) 1.932 4.422 ( 1.532 -1.051 -0.529) 1.932 4.458 ( -0.821 -0.402 0.106) 0.920 4.458 ( 0.821 -0.402 0.106) 0.920 4.675 ( -0.765 -8.488 1.922) 8.737 4.675 ( 0.765 -8.488 1.922) 8.737 4.718 ( -1.585 -5.790 -1.309) 6.144 4.718 ( 1.585 -5.790 -1.309) 6.144 4.836 ( -1.449 1.867 -1.247) 2.672 4.836 ( 1.449 1.867 -1.247) 2.672 4.919 ( -2.281 0.549 -2.415) 3.367 4.919 ( 2.281 0.549 -2.415) 3.367 5.175 ( -2.881 -1.270 2.259) 3.875 5.175 ( 2.881 -1.270 2.259) 3.875 5.297 ( -3.399 0.336 0.361) 3.435 5.297 ( 3.399 0.336 0.361) 3.435 ======================= Grid point 75 (31/36) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 0.000 7.258 3.903) 8.241 1.334 ( 0.000 7.819 0.927) 7.874 1.395 ( 0.000 10.035 0.996) 10.084 1.417 ( 0.000 2.728 3.762) 4.647 1.460 ( 0.000 7.436 -5.339) 9.154 1.461 ( 0.000 3.936 2.338) 4.578 1.523 ( 0.000 2.349 -0.756) 2.467 1.559 ( 0.000 1.137 0.122) 1.144 1.574 ( 0.000 3.626 -2.975) 4.690 1.585 ( 0.000 7.251 -4.350) 8.456 1.631 ( 0.000 2.714 0.955) 2.877 1.664 ( 0.000 -0.438 1.328) 1.398 1.681 ( 0.000 2.593 0.001) 2.593 1.718 ( 0.000 5.664 -4.100) 6.992 1.788 ( 0.000 5.429 4.119) 6.815 1.811 ( 0.000 0.074 0.816) 0.820 1.816 ( 0.000 1.527 -0.368) 1.571 1.831 ( 0.000 3.848 0.270) 3.857 1.850 ( 0.000 0.257 -0.017) 0.257 1.854 ( 0.000 7.485 -0.868) 7.535 1.952 ( 0.000 -0.764 3.223) 3.313 1.955 ( 0.000 6.561 1.126) 6.657 1.990 ( 0.000 0.210 2.449) 2.458 2.016 ( 0.000 -0.791 -0.651) 1.024 2.057 ( 0.000 -2.242 -3.914) 4.511 2.062 ( 0.000 -7.413 -5.145) 9.024 2.169 ( 0.000 2.118 1.101) 2.387 2.197 ( 0.000 0.670 -1.069) 1.261 2.256 ( 0.000 -5.925 0.751) 5.973 2.294 ( 0.000 -7.260 -0.598) 7.284 2.539 ( 0.000 -7.954 4.369) 9.074 2.560 ( 0.000 -4.983 0.245) 4.989 2.583 ( 0.000 1.915 1.575) 2.480 2.610 ( 0.000 -2.311 1.995) 3.053 2.674 ( 0.000 3.243 0.623) 3.303 2.686 ( 0.000 -5.555 -3.654) 6.649 2.697 ( 0.000 0.046 1.325) 1.325 2.706 ( 0.000 -5.611 0.490) 5.632 2.777 ( 0.000 -2.270 0.571) 2.340 2.853 ( 0.000 4.130 1.245) 4.313 2.870 ( 0.000 9.754 -1.568) 9.879 2.875 ( 0.000 7.312 -5.970) 9.439 2.926 ( 0.000 4.298 -0.642) 4.346 2.944 ( 0.000 6.727 -0.605) 6.755 3.019 ( 0.000 1.165 1.005) 1.539 3.038 ( 0.000 0.086 -1.569) 1.571 3.141 ( 0.000 2.989 -0.235) 2.998 3.145 ( 0.000 1.585 -1.106) 1.933 3.232 ( 0.000 0.729 2.468) 2.574 3.277 ( 0.000 1.849 -2.008) 2.730 3.322 ( 0.000 4.570 0.529) 4.601 3.338 ( 0.000 2.911 -1.087) 3.107 3.405 ( 0.000 3.899 5.016) 6.353 3.451 ( 0.000 2.925 1.533) 3.302 3.479 ( 0.000 2.015 -0.094) 2.017 3.489 ( 0.000 0.640 -2.468) 2.550 3.621 ( 0.000 -1.077 0.602) 1.234 3.623 ( 0.000 -0.547 0.210) 0.586 3.657 ( 0.000 -3.387 1.487) 3.699 3.662 ( 0.000 -3.814 0.749) 3.886 4.094 ( 0.000 -0.287 0.539) 0.611 4.102 ( 0.000 -2.043 -0.748) 2.176 4.111 ( 0.000 -0.203 1.230) 1.247 4.135 ( 0.000 -1.640 0.310) 1.669 4.144 ( 0.000 -0.911 -0.963) 1.325 4.147 ( 0.000 -2.685 -0.254) 2.697 4.185 ( 0.000 -1.135 -0.538) 1.256 4.187 ( 0.000 -3.331 -1.288) 3.572 4.382 ( 0.000 -4.206 0.927) 4.307 4.405 ( 0.000 -4.171 -0.986) 4.286 4.435 ( 0.000 -5.052 0.838) 5.121 4.445 ( 0.000 -5.496 -0.542) 5.523 4.496 ( 0.000 -3.614 3.387) 4.953 4.532 ( 0.000 -2.796 2.422) 3.699 4.574 ( 0.000 -4.646 -3.662) 5.916 4.611 ( 0.000 -4.930 -3.978) 6.335 4.879 ( 0.000 3.464 2.980) 4.570 4.960 ( 0.000 2.016 -3.775) 4.279 4.986 ( 0.000 0.365 1.640) 1.680 5.017 ( 0.000 -0.831 -1.195) 1.456 5.101 ( 0.000 3.480 -1.114) 3.653 5.109 ( 0.000 4.003 -1.280) 4.203 5.301 ( 0.000 -2.270 2.614) 3.462 5.314 ( 0.000 -4.187 1.134) 4.338 ======================= Grid point 76 (32/36) ======================= q-point: ( 0.25 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( -0.612 7.350 2.123) 7.675 1.336 ( -1.102 8.635 -1.679) 8.865 1.370 ( -1.905 4.228 1.703) 4.941 1.409 ( 0.122 5.479 -0.040) 5.481 1.425 ( -0.889 5.720 1.072) 5.888 1.493 ( -0.457 8.189 -3.287) 8.836 1.507 ( 0.159 1.657 4.646) 4.936 1.571 ( 1.976 4.041 0.865) 4.581 1.595 ( -0.120 3.841 0.845) 3.935 1.618 ( 2.272 6.198 -1.639) 6.802 1.639 ( -3.388 3.126 1.042) 4.726 1.653 ( 2.065 2.678 -1.852) 3.856 1.671 ( -2.685 3.557 -2.536) 5.128 1.685 ( 0.174 3.328 -0.618) 3.390 1.722 ( -2.981 -0.206 2.875) 4.147 1.764 ( -1.595 4.061 3.833) 5.807 1.787 ( -0.233 0.710 -2.741) 2.841 1.829 ( -1.896 0.840 1.576) 2.605 1.859 ( -1.210 5.993 -1.489) 6.293 1.910 ( 2.030 0.184 -1.467) 2.512 1.921 ( -3.048 3.282 0.514) 4.508 1.963 ( 0.377 -3.232 -0.187) 3.259 2.008 ( 1.364 3.546 -1.542) 4.100 2.033 ( 0.928 2.564 -2.651) 3.803 2.059 ( 1.072 -2.049 -1.084) 2.554 2.076 ( 2.721 -1.011 -2.704) 3.967 2.182 ( 0.097 2.691 0.405) 2.723 2.207 ( 0.099 -0.961 -1.419) 1.716 2.287 ( 1.444 -8.457 1.145) 8.656 2.298 ( 2.313 -6.777 0.588) 7.185 2.473 ( -3.087 -8.089 5.502) 10.258 2.530 ( -3.307 -7.830 2.250) 8.793 2.624 ( 3.341 0.243 0.219) 3.357 2.642 ( 2.422 0.318 1.165) 2.706 2.677 ( 0.504 -1.151 -1.047) 1.635 2.697 ( 0.348 0.780 -1.534) 1.756 2.728 ( 2.335 2.890 1.852) 4.151 2.757 ( 3.607 -2.451 -0.088) 4.362 2.792 ( 0.375 -1.119 1.699) 2.069 2.846 ( 0.267 -1.723 0.196) 1.754 2.869 ( 0.075 9.973 -1.011) 10.024 2.894 ( 0.624 4.152 -4.264) 5.984 2.920 ( -0.824 7.489 -1.319) 7.649 2.923 ( -0.444 7.751 -1.286) 7.870 3.034 ( 1.326 1.600 0.458) 2.128 3.060 ( 2.182 -0.045 -1.981) 2.947 3.123 ( -1.456 2.185 0.656) 2.707 3.136 ( -1.297 1.873 -0.337) 2.303 3.214 ( -1.673 1.847 1.908) 3.139 3.265 ( -2.094 1.661 -1.535) 3.082 3.288 ( -1.529 2.385 -0.128) 2.836 3.293 ( -3.205 3.232 -1.500) 4.792 3.426 ( 1.494 3.241 3.770) 5.192 3.464 ( 0.041 1.870 1.637) 2.486 3.487 ( 1.639 1.333 -0.210) 2.123 3.516 ( 1.693 1.739 -1.226) 2.719 3.603 ( -1.327 -0.598 0.262) 1.479 3.607 ( -1.254 -1.504 0.702) 2.080 3.664 ( 0.678 -3.613 1.583) 4.003 3.675 ( 0.615 -4.017 0.182) 4.068 4.100 ( 0.827 -0.517 0.806) 1.266 4.114 ( 0.424 -0.643 0.890) 1.177 4.120 ( 1.284 -1.830 -0.831) 2.385 4.137 ( -0.334 -0.975 -0.585) 1.185 4.140 ( 0.253 -2.793 0.325) 2.823 4.153 ( 0.469 -2.040 -0.540) 2.162 4.181 ( -0.484 -1.978 -0.743) 2.168 4.184 ( -0.376 -2.378 -0.987) 2.602 4.374 ( -0.480 -4.309 1.349) 4.541 4.405 ( -0.260 -4.807 -0.961) 4.909 4.412 ( -1.536 -4.400 0.675) 4.709 4.438 ( -0.990 -5.056 -1.296) 5.313 4.504 ( 0.750 -3.485 3.304) 4.860 4.531 ( -0.313 -3.558 2.494) 4.356 4.581 ( 0.734 -4.157 -3.172) 5.280 4.607 ( -0.383 -4.776 -3.471) 5.917 4.882 ( 0.436 3.392 1.719) 3.827 4.929 ( -2.028 2.179 -1.430) 3.303 4.969 ( -1.968 1.676 -0.760) 2.694 4.987 ( -2.111 -0.004 -2.388) 3.187 5.130 ( 3.010 2.682 1.868) 4.443 5.163 ( 3.596 1.829 -1.063) 4.172 5.286 ( -1.097 -1.522 2.571) 3.183 5.312 ( -0.636 -3.170 0.046) 3.234 ======================= Grid point 77 (33/36) ======================= q-point: (-0.50 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( -1.951 6.863 -0.577) 7.158 1.293 ( 1.951 6.863 -0.577) 7.158 1.378 ( -1.636 5.343 -0.756) 5.639 1.378 ( 1.636 5.343 -0.756) 5.639 1.455 ( -2.214 6.949 1.728) 7.495 1.455 ( 2.214 6.949 1.728) 7.495 1.547 ( -3.342 3.623 3.341) 5.955 1.547 ( 3.342 3.623 3.341) 5.955 1.614 ( -2.445 4.677 -0.684) 5.322 1.614 ( 2.445 4.677 -0.684) 5.322 1.625 ( -1.993 2.678 0.431) 3.366 1.625 ( 1.993 2.678 0.431) 3.366 1.678 ( -1.226 2.891 1.300) 3.398 1.678 ( 1.226 2.891 1.300) 3.398 1.743 ( -1.951 3.695 0.266) 4.187 1.743 ( 1.951 3.695 0.266) 4.187 1.789 ( -1.141 2.004 0.520) 2.363 1.789 ( 1.141 2.004 0.520) 2.363 1.866 ( -2.587 3.310 -2.257) 4.769 1.866 ( 2.587 3.310 -2.257) 4.769 1.951 ( -2.157 -1.747 -3.253) 4.276 1.951 ( 2.157 -1.747 -3.253) 4.276 2.006 ( -0.493 -0.511 -3.217) 3.294 2.006 ( 0.493 -0.511 -3.217) 3.294 2.126 ( -1.612 2.800 0.060) 3.231 2.126 ( 1.612 2.800 0.060) 3.231 2.174 ( -2.077 0.670 -0.885) 2.355 2.174 ( 2.077 0.670 -0.885) 2.355 2.319 ( -1.230 -8.381 1.652) 8.630 2.319 ( 1.230 -8.381 1.652) 8.630 2.469 ( -2.528 -8.274 5.012) 9.998 2.469 ( 2.528 -8.274 5.012) 9.998 2.674 ( -1.661 1.581 -0.174) 2.299 2.674 ( 1.661 1.581 -0.174) 2.299 2.683 ( -1.059 0.074 -2.066) 2.323 2.683 ( 1.059 0.074 -2.066) 2.323 2.763 ( -2.395 2.163 2.556) 4.117 2.763 ( 2.395 2.163 2.556) 4.117 2.830 ( -2.988 -3.047 -0.063) 4.268 2.830 ( 2.988 -3.047 -0.063) 4.268 2.881 ( -1.098 3.225 -0.859) 3.513 2.881 ( 1.098 3.225 -0.859) 3.513 2.921 ( -0.457 13.202 -2.866) 13.517 2.921 ( 0.457 13.202 -2.866) 13.517 3.074 ( -3.193 0.643 1.537) 3.601 3.074 ( 3.193 0.643 1.537) 3.601 3.108 ( -2.215 0.040 -0.664) 2.313 3.108 ( 2.215 0.040 -0.664) 2.313 3.210 ( -2.260 3.466 -1.307) 4.339 3.210 ( 2.260 3.466 -1.307) 4.339 3.271 ( -0.464 1.027 -0.775) 1.368 3.271 ( 0.464 1.027 -0.775) 1.368 3.451 ( -1.120 1.666 2.411) 3.138 3.451 ( 1.120 1.666 2.411) 3.138 3.523 ( -1.272 1.722 -0.114) 2.144 3.523 ( 1.272 1.722 -0.114) 2.144 3.589 ( -0.208 -1.111 0.378) 1.191 3.589 ( 0.208 -1.111 0.378) 1.191 3.676 ( -0.480 -4.202 0.661) 4.280 3.676 ( 0.480 -4.202 0.661) 4.280 4.116 ( -0.485 -0.623 0.849) 1.159 4.116 ( 0.485 -0.623 0.849) 1.159 4.131 ( -0.125 -1.577 -0.311) 1.613 4.131 ( 0.125 -1.577 -0.311) 1.613 4.155 ( -0.893 -3.396 -0.646) 3.570 4.155 ( 0.893 -3.396 -0.646) 3.570 4.174 ( -0.383 -1.468 -0.690) 1.667 4.174 ( 0.383 -1.468 -0.690) 1.667 4.379 ( -1.140 -4.738 1.512) 5.103 4.379 ( 1.140 -4.738 1.512) 5.103 4.417 ( -0.977 -4.337 -1.842) 4.812 4.417 ( 0.977 -4.337 -1.842) 4.812 4.520 ( -0.835 -3.707 2.877) 4.766 4.520 ( 0.835 -3.707 2.877) 4.766 4.596 ( -0.777 -4.247 -2.837) 5.166 4.596 ( 0.777 -4.247 -2.837) 5.166 4.898 ( -1.300 2.802 -0.342) 3.108 4.898 ( 1.300 2.802 -0.342) 3.108 4.954 ( -0.730 1.381 -1.521) 2.180 4.954 ( 0.730 1.381 -1.521) 2.180 5.184 ( -1.843 1.164 1.984) 2.947 5.184 ( 1.843 1.164 1.984) 2.947 5.288 ( -1.548 -1.335 -0.062) 2.045 5.288 ( 1.548 -1.335 -0.062) 2.045 ======================= Grid point 80 (34/36) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( 0.000 3.389 2.349) 4.124 1.447 ( 0.000 2.907 -0.805) 3.016 1.464 ( 0.000 -2.621 -1.131) 2.854 1.498 ( 0.000 -2.234 -1.756) 2.842 1.508 ( 0.000 4.831 3.155) 5.770 1.532 ( 0.000 4.044 4.924) 6.372 1.572 ( 0.000 3.068 -1.016) 3.232 1.595 ( 0.000 2.696 0.301) 2.713 1.613 ( 0.000 0.581 -2.385) 2.455 1.643 ( 0.000 0.827 0.721) 1.097 1.650 ( 0.000 -1.470 -0.824) 1.685 1.669 ( 0.000 -1.436 -2.125) 2.564 1.725 ( 0.000 -3.857 0.502) 3.889 1.750 ( 0.000 1.141 -3.387) 3.574 1.796 ( 0.000 -3.291 2.430) 4.091 1.824 ( 0.000 0.484 0.821) 0.954 1.855 ( 0.000 0.526 -1.420) 1.515 1.860 ( 0.000 3.097 -1.917) 3.642 1.922 ( 0.000 1.605 0.605) 1.715 1.952 ( 0.000 1.746 -0.901) 1.965 1.968 ( 0.000 5.610 0.597) 5.642 1.995 ( 0.000 3.798 1.097) 3.953 2.064 ( 0.000 3.929 0.232) 3.936 2.098 ( 0.000 4.929 0.209) 4.933 2.125 ( 0.000 7.128 -1.122) 7.216 2.145 ( 0.000 8.455 -0.810) 8.494 2.171 ( 0.000 -0.884 0.176) 0.901 2.189 ( 0.000 0.377 0.165) 0.412 2.312 ( 0.000 7.522 0.268) 7.527 2.320 ( 0.000 8.221 -0.182) 8.223 2.336 ( 0.000 -9.690 4.025) 10.493 2.377 ( 0.000 -11.143 0.483) 11.153 2.467 ( 0.000 -7.705 -2.104) 7.987 2.478 ( 0.000 -8.188 -2.480) 8.555 2.541 ( 0.000 -7.985 0.197) 7.988 2.555 ( 0.000 -7.436 -0.511) 7.454 2.609 ( 0.000 -2.459 1.681) 2.979 2.625 ( 0.000 -3.630 1.064) 3.783 2.748 ( 0.000 -2.358 -0.296) 2.377 2.777 ( 0.000 -5.161 -2.273) 5.639 3.021 ( 0.000 -0.365 0.559) 0.667 3.025 ( 0.000 -0.469 0.163) 0.497 3.041 ( 0.000 7.997 4.867) 9.362 3.119 ( 0.000 11.598 1.709) 11.724 3.131 ( 0.000 2.608 0.391) 2.637 3.136 ( 0.000 6.090 0.530) 6.113 3.162 ( 0.000 5.456 -2.111) 5.850 3.192 ( 0.000 1.770 -1.689) 2.447 3.286 ( 0.000 -1.286 -1.348) 1.863 3.295 ( 0.000 3.750 -2.827) 4.696 3.340 ( 0.000 -3.367 0.450) 3.397 3.368 ( 0.000 -1.304 -1.541) 2.019 3.462 ( 0.000 2.131 1.294) 2.493 3.477 ( 0.000 -0.349 0.180) 0.393 3.497 ( 0.000 -0.575 1.071) 1.215 3.515 ( 0.000 0.853 -1.142) 1.426 3.581 ( 0.000 -2.624 0.385) 2.652 3.587 ( 0.000 -2.282 -0.318) 2.304 3.606 ( 0.000 -0.089 0.471) 0.479 3.614 ( 0.000 -0.314 -0.087) 0.326 4.080 ( 0.000 -0.286 0.398) 0.491 4.086 ( 0.000 -0.982 1.245) 1.586 4.103 ( 0.000 0.537 -1.020) 1.153 4.106 ( 0.000 -0.382 0.188) 0.426 4.145 ( 0.000 0.183 0.777) 0.799 4.155 ( 0.000 0.948 0.904) 1.310 4.156 ( 0.000 0.809 -0.342) 0.879 4.166 ( 0.000 -0.997 0.110) 1.003 4.300 ( 0.000 -2.526 0.376) 2.554 4.313 ( 0.000 -3.514 -0.433) 3.540 4.329 ( 0.000 -2.935 0.480) 2.974 4.338 ( 0.000 -3.537 -0.380) 3.557 4.483 ( 0.000 0.722 0.854) 1.119 4.510 ( 0.000 0.120 0.541) 0.554 4.512 ( 0.000 -2.040 -1.864) 2.763 4.537 ( 0.000 -2.473 -1.449) 2.867 4.945 ( 0.000 2.809 1.556) 3.211 4.989 ( 0.000 -0.004 -1.628) 1.628 4.994 ( 0.000 -0.829 -0.655) 1.057 4.996 ( 0.000 0.316 -0.141) 0.346 5.155 ( 0.000 2.247 0.529) 2.308 5.172 ( 0.000 2.014 -1.015) 2.255 5.232 ( 0.000 -3.055 1.436) 3.376 5.245 ( 0.000 -2.806 0.274) 2.820 ======================= Grid point 81 (35/36) ======================= q-point: ( 0.25 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 0.675 3.992 2.273) 4.643 1.438 ( -1.874 1.292 0.200) 2.284 1.466 ( 1.062 4.987 -0.376) 5.113 1.473 ( -0.552 2.139 4.085) 4.644 1.511 ( -0.558 2.000 -0.151) 2.082 1.538 ( 0.451 -0.434 1.220) 1.372 1.577 ( 0.325 1.037 -3.130) 3.313 1.595 ( 0.615 -0.367 -0.035) 0.717 1.625 ( -0.554 0.333 1.578) 1.706 1.653 ( -1.056 -1.256 1.139) 1.997 1.664 ( 1.168 -0.368 -1.911) 2.269 1.687 ( 0.662 0.489 0.357) 0.897 1.696 ( 0.754 -1.374 -3.758) 4.071 1.719 ( -0.787 -1.341 -1.453) 2.128 1.777 ( -1.108 5.687 -0.627) 5.828 1.791 ( -4.110 3.395 -2.027) 5.703 1.846 ( -0.147 -1.892 -0.197) 1.908 1.854 ( 0.111 -1.580 -1.010) 1.878 1.907 ( -1.806 1.189 1.786) 2.805 1.926 ( -1.723 1.741 -0.485) 2.497 1.979 ( -1.702 5.047 0.967) 5.414 1.986 ( -0.085 5.504 -0.287) 5.512 2.046 ( 0.699 1.637 0.022) 1.780 2.088 ( -2.086 6.091 -2.620) 6.951 2.116 ( -1.980 -2.040 2.381) 3.708 2.159 ( 0.405 1.066 0.025) 1.141 2.189 ( 0.884 -0.560 1.845) 2.121 2.213 ( 3.235 1.846 -0.194) 3.729 2.295 ( -0.822 -3.693 3.184) 4.945 2.315 ( -0.157 6.524 0.395) 6.538 2.328 ( 0.098 6.139 -0.403) 6.153 2.340 ( -1.573 -6.187 -0.017) 6.384 2.539 ( 4.964 -3.979 -0.836) 6.417 2.559 ( 5.580 -4.940 -1.319) 7.568 2.601 ( 5.108 -6.209 -0.191) 8.043 2.608 ( 4.172 -6.779 -0.815) 8.002 2.644 ( 3.572 -4.536 1.030) 5.864 2.662 ( 4.109 -5.023 -0.487) 6.507 2.725 ( -2.190 -2.812 -0.044) 3.565 2.751 ( -2.368 -4.952 -1.657) 5.734 2.990 ( -2.273 1.998 1.817) 3.530 3.007 ( -2.038 2.654 0.862) 3.455 3.046 ( -0.413 0.931 3.036) 3.202 3.093 ( -2.431 0.533 0.469) 2.532 3.125 ( 0.175 9.352 0.570) 9.371 3.153 ( 1.121 7.415 -0.383) 7.509 3.166 ( -0.053 4.935 -0.825) 5.004 3.182 ( -0.480 2.539 -1.127) 2.819 3.265 ( -1.051 0.910 0.564) 1.500 3.302 ( -0.201 2.548 -3.061) 3.988 3.332 ( -0.729 -1.429 -0.657) 1.734 3.346 ( -2.041 1.252 -1.596) 2.878 3.458 ( 0.261 0.279 0.724) 0.818 3.475 ( -0.347 1.851 -0.529) 1.956 3.516 ( 1.576 -2.652 0.891) 3.211 3.533 ( 1.531 0.309 -0.055) 1.563 3.570 ( -0.908 -0.993 0.817) 1.574 3.577 ( -0.842 -3.450 -0.584) 3.599 3.595 ( -1.184 -0.299 0.484) 1.313 3.606 ( -0.906 -1.422 -0.471) 1.751 4.089 ( 0.835 -0.506 0.316) 1.026 4.091 ( 0.483 -0.810 0.777) 1.222 4.106 ( -0.013 -0.381 -0.167) 0.416 4.108 ( 0.325 -0.033 -0.388) 0.508 4.139 ( -0.437 0.821 0.891) 1.288 4.150 ( -0.436 1.179 0.552) 1.373 4.160 ( 0.458 0.253 0.591) 0.790 4.170 ( 0.203 -0.719 0.040) 0.748 4.290 ( -0.735 -2.474 0.576) 2.644 4.309 ( -0.397 -3.690 -0.562) 3.754 4.313 ( -1.436 -2.955 0.369) 3.306 4.327 ( -1.056 -3.801 -0.618) 3.993 4.491 ( 0.723 0.734 0.809) 1.310 4.508 ( -0.083 0.297 0.378) 0.488 4.522 ( 0.732 -2.026 -1.499) 2.625 4.537 ( 0.000 -2.338 -1.455) 2.754 4.942 ( -0.250 2.316 1.012) 2.540 4.964 ( -1.633 1.267 -0.600) 2.152 4.976 ( -1.309 -0.810 -0.025) 1.540 4.984 ( -1.436 -0.374 -1.130) 1.865 5.178 ( 2.100 2.215 0.978) 3.205 5.197 ( 1.901 1.358 -0.853) 2.487 5.244 ( 0.788 -2.778 0.567) 2.942 5.246 ( 0.029 -2.264 0.386) 2.297 ======================= Grid point 82 (36/36) ======================= q-point: (-0.50 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( -0.595 4.985 2.023) 5.412 1.412 ( 0.595 4.985 2.023) 5.412 1.483 ( -1.776 2.321 0.654) 2.995 1.483 ( 1.776 2.321 0.654) 2.995 1.514 ( -2.509 1.064 2.332) 3.587 1.514 ( 2.509 1.064 2.332) 3.587 1.587 ( -0.541 -0.532 0.249) 0.799 1.587 ( 0.541 -0.532 0.249) 0.799 1.627 ( -0.443 -0.025 -1.918) 1.969 1.627 ( 0.443 -0.025 -1.918) 1.969 1.682 ( -2.376 -2.387 -4.401) 5.542 1.682 ( 2.376 -2.387 -4.401) 5.542 1.725 ( -1.983 3.802 0.524) 4.320 1.725 ( 1.983 3.802 0.524) 4.320 1.763 ( -3.036 2.677 -0.990) 4.167 1.763 ( 3.036 2.677 -0.990) 4.167 1.844 ( -0.890 1.330 0.590) 1.705 1.844 ( 0.890 1.330 0.590) 1.705 1.888 ( -1.162 -4.379 -2.056) 4.975 1.888 ( 1.162 -4.379 -2.056) 4.975 1.981 ( -2.208 5.337 1.109) 5.881 1.981 ( 2.208 5.337 1.109) 5.881 2.046 ( -1.755 5.642 -1.069) 6.004 2.046 ( 1.755 5.642 -1.069) 6.004 2.125 ( -2.013 -2.670 2.107) 3.952 2.125 ( 2.013 -2.670 2.107) 3.952 2.233 ( -2.056 -6.243 2.699) 7.105 2.233 ( 2.056 -6.243 2.699) 7.105 2.299 ( -1.266 5.999 0.076) 6.131 2.299 ( 1.266 5.999 0.076) 6.131 2.330 ( -0.513 1.789 -0.050) 1.862 2.330 ( 0.513 1.789 -0.050) 1.862 2.617 ( -1.921 -1.793 -2.202) 3.428 2.617 ( 1.921 -1.793 -2.202) 3.428 2.650 ( -0.424 -2.475 -0.246) 2.523 2.650 ( 0.424 -2.475 -0.246) 2.523 2.690 ( -1.193 -5.537 0.149) 5.666 2.690 ( 1.193 -5.537 0.149) 5.666 2.724 ( -1.074 -6.594 -0.575) 6.705 2.724 ( 1.074 -6.594 -0.575) 6.705 2.970 ( -0.995 3.969 1.958) 4.536 2.970 ( 0.995 3.969 1.958) 4.536 3.046 ( -1.607 -3.019 1.264) 3.647 3.046 ( 1.607 -3.019 1.264) 3.647 3.144 ( -1.348 6.392 -0.402) 6.545 3.144 ( 1.348 6.392 -0.402) 6.545 3.175 ( -0.869 4.754 -0.131) 4.835 3.175 ( 0.869 4.754 -0.131) 4.835 3.275 ( -2.081 3.247 0.136) 3.859 3.275 ( 2.081 3.247 0.136) 3.859 3.324 ( -0.203 1.335 -2.735) 3.050 3.324 ( 0.203 1.335 -2.735) 3.050 3.467 ( -0.567 1.093 -0.030) 1.231 3.467 ( 0.567 1.093 -0.030) 1.231 3.550 ( -1.640 -2.689 0.318) 3.165 3.550 ( 1.640 -2.689 0.318) 3.165 3.558 ( -0.607 -0.267 1.377) 1.528 3.558 ( 0.607 -0.267 1.377) 1.528 3.585 ( -0.790 -2.365 -1.144) 2.743 3.585 ( 0.790 -2.365 -1.144) 2.743 4.101 ( -0.392 -0.503 0.207) 0.670 4.101 ( 0.392 -0.503 0.207) 0.670 4.105 ( -0.577 -0.940 -0.205) 1.122 4.105 ( 0.577 -0.940 -0.205) 1.122 4.140 ( -0.539 1.621 1.207) 2.092 4.140 ( 0.539 1.621 1.207) 2.092 4.169 ( -0.333 -0.240 0.321) 0.522 4.169 ( 0.333 -0.240 0.321) 0.522 4.288 ( -0.751 -2.586 0.678) 2.777 4.288 ( 0.751 -2.586 0.678) 2.777 4.310 ( -0.527 -4.098 -0.974) 4.245 4.310 ( 0.527 -4.098 -0.974) 4.245 4.504 ( -0.482 0.679 0.680) 1.076 4.504 ( 0.482 0.679 0.680) 1.076 4.534 ( -0.432 -2.191 -1.493) 2.686 4.534 ( 0.432 -2.191 -1.493) 2.686 4.944 ( -0.577 1.603 0.097) 1.707 4.944 ( 0.577 1.603 0.097) 1.707 4.964 ( -0.304 -0.344 -0.376) 0.594 4.964 ( 0.304 -0.344 -0.376) 0.594 5.210 ( -0.885 1.487 0.560) 1.819 5.210 ( 0.885 1.487 0.560) 1.819 5.249 ( -0.252 -2.159 -0.121) 2.177 5.249 ( 0.252 -2.159 -0.121) 2.177 =================== 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 3/11088 10.0 174.436 241.769 183.247 0.000 0.000 -0.000 3/11088 20.0 25.769 60.165 35.053 0.000 0.000 0.000 3/11088 30.0 10.588 27.942 14.382 0.000 0.000 0.000 3/11088 40.0 6.393 17.599 8.430 0.000 0.000 0.000 3/11088 50.0 4.565 12.840 5.863 0.000 0.000 0.000 3/11088 60.0 3.562 10.161 4.488 0.000 0.000 0.000 3/11088 70.0 2.931 8.449 3.643 0.000 0.000 0.000 3/11088 80.0 2.498 7.256 3.073 0.000 0.000 0.000 3/11088 90.0 2.181 6.373 2.664 0.000 0.000 0.000 3/11088 100.0 1.939 5.691 2.355 0.000 0.000 0.000 3/11088 110.0 1.746 5.146 2.112 0.000 0.000 0.000 3/11088 120.0 1.590 4.700 1.917 0.000 0.000 0.000 3/11088 130.0 1.460 4.327 1.756 0.000 0.000 0.000 3/11088 140.0 1.351 4.011 1.621 0.000 0.000 0.000 3/11088 150.0 1.257 3.738 1.505 0.000 0.000 0.000 3/11088 160.0 1.176 3.501 1.406 0.000 0.000 0.000 3/11088 170.0 1.104 3.293 1.319 0.000 0.000 0.000 3/11088 180.0 1.041 3.109 1.242 0.000 0.000 0.000 3/11088 190.0 0.985 2.944 1.174 0.000 0.000 0.000 3/11088 200.0 0.935 2.796 1.114 0.000 0.000 0.000 3/11088 210.0 0.890 2.662 1.059 0.000 0.000 0.000 3/11088 220.0 0.849 2.541 1.009 0.000 0.000 0.000 3/11088 230.0 0.811 2.430 0.965 0.000 0.000 0.000 3/11088 240.0 0.777 2.329 0.923 0.000 0.000 0.000 3/11088 250.0 0.746 2.236 0.886 0.000 0.000 0.000 3/11088 260.0 0.717 2.150 0.851 0.000 0.000 0.000 3/11088 270.0 0.690 2.071 0.819 0.000 0.000 0.000 3/11088 280.0 0.665 1.997 0.789 0.000 0.000 0.000 3/11088 290.0 0.642 1.928 0.762 0.000 0.000 0.000 3/11088 300.0 0.620 1.864 0.736 0.000 0.000 0.000 3/11088 310.0 0.600 1.804 0.712 0.000 0.000 0.000 3/11088 320.0 0.582 1.748 0.689 0.000 0.000 0.000 3/11088 330.0 0.564 1.695 0.668 0.000 0.000 0.000 3/11088 340.0 0.547 1.645 0.649 0.000 0.000 0.000 3/11088 350.0 0.532 1.598 0.630 0.000 0.000 0.000 3/11088 360.0 0.517 1.554 0.612 0.000 0.000 0.000 3/11088 370.0 0.503 1.512 0.596 0.000 0.000 0.000 3/11088 380.0 0.489 1.473 0.580 0.000 0.000 0.000 3/11088 390.0 0.477 1.435 0.565 0.000 0.000 0.000 3/11088 400.0 0.465 1.399 0.551 0.000 0.000 0.000 3/11088 410.0 0.454 1.365 0.537 0.000 0.000 0.000 3/11088 420.0 0.443 1.333 0.524 0.000 0.000 0.000 3/11088 430.0 0.432 1.302 0.512 0.000 0.000 0.000 3/11088 440.0 0.423 1.272 0.500 0.000 0.000 0.000 3/11088 450.0 0.413 1.244 0.489 0.000 0.000 0.000 3/11088 460.0 0.404 1.217 0.479 0.000 0.000 0.000 3/11088 470.0 0.396 1.191 0.468 0.000 0.000 0.000 3/11088 480.0 0.387 1.167 0.459 0.000 0.000 0.000 3/11088 490.0 0.379 1.143 0.449 0.000 0.000 0.000 3/11088 500.0 0.372 1.120 0.440 0.000 0.000 0.000 3/11088 510.0 0.365 1.098 0.431 0.000 0.000 0.000 3/11088 520.0 0.358 1.077 0.423 0.000 0.000 0.000 3/11088 530.0 0.351 1.057 0.415 0.000 0.000 0.000 3/11088 540.0 0.344 1.038 0.407 0.000 0.000 0.000 3/11088 550.0 0.338 1.019 0.400 0.000 0.000 0.000 3/11088 560.0 0.332 1.001 0.393 0.000 0.000 0.000 3/11088 570.0 0.326 0.983 0.386 0.000 0.000 0.000 3/11088 580.0 0.321 0.966 0.379 0.000 0.000 0.000 3/11088 590.0 0.315 0.950 0.373 0.000 0.000 0.000 3/11088 600.0 0.310 0.934 0.367 0.000 0.000 0.000 3/11088 610.0 0.305 0.919 0.361 0.000 0.000 0.000 3/11088 620.0 0.300 0.904 0.355 0.000 0.000 0.000 3/11088 630.0 0.295 0.890 0.349 0.000 0.000 0.000 3/11088 640.0 0.291 0.876 0.344 0.000 0.000 0.000 3/11088 650.0 0.286 0.863 0.338 0.000 0.000 0.000 3/11088 660.0 0.282 0.849 0.333 0.000 0.000 0.000 3/11088 670.0 0.278 0.837 0.328 0.000 0.000 0.000 3/11088 680.0 0.274 0.825 0.323 0.000 0.000 0.000 3/11088 690.0 0.270 0.813 0.319 0.000 0.000 0.000 3/11088 700.0 0.266 0.801 0.314 0.000 0.000 0.000 3/11088 710.0 0.262 0.790 0.310 0.000 0.000 0.000 3/11088 720.0 0.258 0.779 0.305 0.000 0.000 0.000 3/11088 730.0 0.255 0.768 0.301 0.000 0.000 0.000 3/11088 740.0 0.251 0.758 0.297 0.000 0.000 0.000 3/11088 750.0 0.248 0.748 0.293 0.000 0.000 0.000 3/11088 760.0 0.245 0.738 0.289 0.000 0.000 0.000 3/11088 770.0 0.242 0.728 0.286 0.000 0.000 0.000 3/11088 780.0 0.238 0.719 0.282 0.000 0.000 0.000 3/11088 790.0 0.235 0.710 0.278 0.000 0.000 0.000 3/11088 800.0 0.233 0.701 0.275 0.000 0.000 0.000 3/11088 810.0 0.230 0.693 0.272 0.000 0.000 0.000 3/11088 820.0 0.227 0.684 0.268 0.000 0.000 0.000 3/11088 830.0 0.224 0.676 0.265 0.000 0.000 0.000 3/11088 840.0 0.221 0.668 0.262 0.000 0.000 0.000 3/11088 850.0 0.219 0.660 0.259 0.000 0.000 0.000 3/11088 860.0 0.216 0.652 0.256 0.000 0.000 0.000 3/11088 870.0 0.214 0.645 0.253 0.000 0.000 0.000 3/11088 880.0 0.211 0.638 0.250 0.000 0.000 0.000 3/11088 890.0 0.209 0.631 0.247 0.000 0.000 0.000 3/11088 900.0 0.207 0.624 0.244 0.000 0.000 0.000 3/11088 910.0 0.204 0.617 0.242 0.000 0.000 0.000 3/11088 920.0 0.202 0.610 0.239 0.000 0.000 0.000 3/11088 930.0 0.200 0.603 0.237 0.000 0.000 0.000 3/11088 940.0 0.198 0.597 0.234 0.000 0.000 0.000 3/11088 950.0 0.196 0.591 0.232 0.000 0.000 0.000 3/11088 960.0 0.194 0.585 0.229 0.000 0.000 0.000 3/11088 970.0 0.192 0.579 0.227 0.000 0.000 0.000 3/11088 980.0 0.190 0.573 0.224 0.000 0.000 0.000 3/11088 990.0 0.188 0.567 0.222 0.000 0.000 0.000 3/11088 1000.0 0.186 0.561 0.220 0.000 0.000 0.000 3/11088 Thermal conductivity related properties were written into "kappa-m4113.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:55:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|