----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 01:10:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.628808700552463 0.000000000000000 0.000000000000000 b 0.000000000000000 9.065936929999999 0.000000000000000 c -10.535170420949976 0.000000000000000 15.268881256069491 Atomic positions (fractional): *1 Ba 0.03736430391464 0.22949836174337 0.41466546764925 137.327 *2 Ba 0.37159885925574 0.37458034514943 0.76394556608610 137.327 3 Ba 0.62840114074426 0.87458034514943 0.73605443391390 137.327 4 Ba 0.96263569608536 0.72949836174337 0.08533453235074 137.327 5 Ba 0.03736430391464 0.27050163825663 0.91466546764926 137.327 6 Ba 0.37159885925574 0.12541965485057 0.26394556608610 137.327 7 Ba 0.62840114074426 0.62541965485057 0.23605443391390 137.327 8 Ba 0.96263569608536 0.77050163825663 0.58533453235074 137.327 *9 Sr 0.74279877281835 0.20120496816819 0.08434626290420 87.620 10 Sr 0.25720122718165 0.70120496816819 0.41565373709580 87.620 11 Sr 0.74279877281835 0.29879503183181 0.58434626290420 87.620 12 Sr 0.25720122718165 0.79879503183181 0.91565373709580 87.620 *13 I 0.63539886138977 0.84872159587110 0.08494916382881 126.904 *14 I 0.35122216981930 0.77348420290937 0.77248793950260 126.904 *15 I 0.07996130502166 0.14711710565075 0.61054450305839 126.904 *16 I 0.65343946003861 0.49172888231032 0.96522183415571 126.904 *17 I 0.22313303592517 0.53467965915583 0.56079346812862 126.904 *18 I 0.95242967596803 0.51380567106893 0.25324828284828 126.904 19 I 0.04757032403197 0.01380567106893 0.24675171715172 126.904 20 I 0.34656053996139 0.99172888231032 0.53477816584429 126.904 21 I 0.77686696407483 0.03467965915583 0.93920653187138 126.904 22 I 0.92003869497834 0.64711710565075 0.88945549694161 126.904 23 I 0.64877783018070 0.27348420290937 0.72751206049740 126.904 24 I 0.36460113861023 0.34872159587110 0.41505083617119 126.904 25 I 0.63539886138977 0.65127840412890 0.58494916382881 126.904 26 I 0.35122216981930 0.72651579709063 0.27248793950260 126.904 27 I 0.07996130502166 0.35288289434925 0.11054450305839 126.904 28 I 0.22313303592517 0.96532034084417 0.06079346812862 126.904 29 I 0.65343946003861 0.00827111768968 0.46522183415571 126.904 30 I 0.95242967596803 0.98619432893107 0.75324828284828 126.904 31 I 0.04757032403197 0.48619432893107 0.74675171715172 126.904 32 I 0.77686696407483 0.46532034084417 0.43920653187138 126.904 33 I 0.34656053996139 0.50827111768968 0.03477816584429 126.904 34 I 0.92003869497834 0.85288289434925 0.38945549694161 126.904 35 I 0.64877783018070 0.22651579709063 0.22751206049740 126.904 36 I 0.36460113861023 0.15127840412890 0.91505083617119 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.628808700552463 0.000000000000000 0.000000000000000 b 0.000000000000000 9.065936929999999 0.000000000000000 c -10.535170420949976 0.000000000000000 15.268881256069491 Atomic positions (fractional): *1 Ba 0.03736430391464 0.22949836174337 0.41466546764925 137.327 > 1 *2 Ba 0.37159885925574 0.37458034514943 0.76394556608610 137.327 > 2 3 Ba 0.62840114074426 0.87458034514943 0.73605443391390 137.327 > 3 4 Ba 0.96263569608536 0.72949836174337 0.08533453235074 137.327 > 4 5 Ba 0.03736430391464 0.27050163825663 0.91466546764926 137.327 > 5 6 Ba 0.37159885925574 0.12541965485057 0.26394556608610 137.327 > 6 7 Ba 0.62840114074426 0.62541965485057 0.23605443391390 137.327 > 7 8 Ba 0.96263569608536 0.77050163825663 0.58533453235074 137.327 > 8 *9 Sr 0.74279877281835 0.20120496816819 0.08434626290420 87.620 > 9 10 Sr 0.25720122718165 0.70120496816819 0.41565373709580 87.620 > 10 11 Sr 0.74279877281835 0.29879503183181 0.58434626290420 87.620 > 11 12 Sr 0.25720122718165 0.79879503183181 0.91565373709580 87.620 > 12 *13 I 0.63539886138977 0.84872159587110 0.08494916382881 126.904 > 13 *14 I 0.35122216981930 0.77348420290937 0.77248793950260 126.904 > 14 *15 I 0.07996130502166 0.14711710565075 0.61054450305839 126.904 > 15 *16 I 0.65343946003861 0.49172888231032 0.96522183415571 126.904 > 16 *17 I 0.22313303592517 0.53467965915583 0.56079346812862 126.904 > 17 *18 I 0.95242967596803 0.51380567106893 0.25324828284828 126.904 > 18 19 I 0.04757032403197 0.01380567106893 0.24675171715172 126.904 > 19 20 I 0.34656053996139 0.99172888231032 0.53477816584429 126.904 > 20 21 I 0.77686696407483 0.03467965915583 0.93920653187138 126.904 > 21 22 I 0.92003869497834 0.64711710565075 0.88945549694161 126.904 > 22 23 I 0.64877783018070 0.27348420290937 0.72751206049740 126.904 > 23 24 I 0.36460113861023 0.34872159587110 0.41505083617119 126.904 > 24 25 I 0.63539886138977 0.65127840412890 0.58494916382881 126.904 > 25 26 I 0.35122216981930 0.72651579709063 0.27248793950260 126.904 > 26 27 I 0.07996130502166 0.35288289434925 0.11054450305839 126.904 > 27 28 I 0.22313303592517 0.96532034084417 0.06079346812862 126.904 > 28 29 I 0.65343946003861 0.00827111768968 0.46522183415571 126.904 > 29 30 I 0.95242967596803 0.98619432893107 0.75324828284828 126.904 > 30 31 I 0.04757032403197 0.48619432893107 0.74675171715172 126.904 > 31 32 I 0.77686696407483 0.46532034084417 0.43920653187138 126.904 > 32 33 I 0.34656053996139 0.50827111768968 0.03477816584429 126.904 > 33 34 I 0.92003869497834 0.85288289434925 0.38945549694161 126.904 > 34 35 I 0.64877783018070 0.22651579709063 0.22751206049740 126.904 > 35 36 I 0.36460113861023 0.15127840412890 0.91505083617119 126.904 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 21.257617401104927 0.000000000000000 0.000000000000000 b 0.000000000000000 18.131873859999999 0.000000000000000 c -10.535170420949976 0.000000000000000 15.268881256069491 Atomic positions (fractional): *1 Ba 0.01868215195732 0.11474918087168 0.41466546764925 137.327 > 1 2 Ba 0.51868215195732 0.11474918087168 0.41466546764925 137.327 > 1 3 Ba 0.01868215195732 0.61474918087168 0.41466546764925 137.327 > 1 4 Ba 0.51868215195732 0.61474918087168 0.41466546764925 137.327 > 1 *5 Ba 0.18579942962787 0.18729017257472 0.76394556608610 137.327 > 2 6 Ba 0.68579942962787 0.18729017257472 0.76394556608610 137.327 > 2 7 Ba 0.18579942962787 0.68729017257472 0.76394556608610 137.327 > 2 8 Ba 0.68579942962787 0.68729017257472 0.76394556608610 137.327 > 2 9 Ba 0.31420057037213 0.43729017257472 0.73605443391390 137.327 > 3 10 Ba 0.81420057037213 0.43729017257472 0.73605443391390 137.327 > 3 11 Ba 0.31420057037213 0.93729017257472 0.73605443391390 137.327 > 3 12 Ba 0.81420057037213 0.93729017257472 0.73605443391390 137.327 > 3 13 Ba 0.48131784804268 0.36474918087168 0.08533453235074 137.327 > 4 14 Ba 0.98131784804268 0.36474918087168 0.08533453235074 137.327 > 4 15 Ba 0.48131784804268 0.86474918087168 0.08533453235074 137.327 > 4 16 Ba 0.98131784804268 0.86474918087168 0.08533453235074 137.327 > 4 17 Ba 0.01868215195732 0.13525081912832 0.91466546764926 137.327 > 5 18 Ba 0.51868215195732 0.13525081912832 0.91466546764926 137.327 > 5 19 Ba 0.01868215195732 0.63525081912832 0.91466546764926 137.327 > 5 20 Ba 0.51868215195732 0.63525081912832 0.91466546764926 137.327 > 5 21 Ba 0.18579942962787 0.06270982742528 0.26394556608610 137.327 > 6 22 Ba 0.68579942962787 0.06270982742528 0.26394556608610 137.327 > 6 23 Ba 0.18579942962787 0.56270982742528 0.26394556608610 137.327 > 6 24 Ba 0.68579942962787 0.56270982742528 0.26394556608610 137.327 > 6 25 Ba 0.31420057037213 0.31270982742528 0.23605443391390 137.327 > 7 26 Ba 0.81420057037213 0.31270982742528 0.23605443391390 137.327 > 7 27 Ba 0.31420057037213 0.81270982742528 0.23605443391390 137.327 > 7 28 Ba 0.81420057037213 0.81270982742528 0.23605443391390 137.327 > 7 29 Ba 0.48131784804268 0.38525081912832 0.58533453235074 137.327 > 8 30 Ba 0.98131784804268 0.38525081912832 0.58533453235074 137.327 > 8 31 Ba 0.48131784804268 0.88525081912832 0.58533453235074 137.327 > 8 32 Ba 0.98131784804268 0.88525081912832 0.58533453235074 137.327 > 8 *33 Sr 0.37139938640917 0.10060248408409 0.08434626290420 87.620 > 9 34 Sr 0.87139938640917 0.10060248408409 0.08434626290420 87.620 > 9 35 Sr 0.37139938640917 0.60060248408409 0.08434626290420 87.620 > 9 36 Sr 0.87139938640917 0.60060248408409 0.08434626290420 87.620 > 9 37 Sr 0.12860061359083 0.35060248408409 0.41565373709580 87.620 > 10 38 Sr 0.62860061359083 0.35060248408409 0.41565373709580 87.620 > 10 39 Sr 0.12860061359083 0.85060248408409 0.41565373709580 87.620 > 10 40 Sr 0.62860061359083 0.85060248408409 0.41565373709580 87.620 > 10 41 Sr 0.37139938640917 0.14939751591591 0.58434626290420 87.620 > 11 42 Sr 0.87139938640917 0.14939751591591 0.58434626290420 87.620 > 11 43 Sr 0.37139938640917 0.64939751591591 0.58434626290420 87.620 > 11 44 Sr 0.87139938640917 0.64939751591591 0.58434626290420 87.620 > 11 45 Sr 0.12860061359083 0.39939751591591 0.91565373709580 87.620 > 12 46 Sr 0.62860061359083 0.39939751591591 0.91565373709580 87.620 > 12 47 Sr 0.12860061359083 0.89939751591591 0.91565373709580 87.620 > 12 48 Sr 0.62860061359083 0.89939751591591 0.91565373709580 87.620 > 12 *49 I 0.31769943069488 0.42436079793555 0.08494916382881 126.904 > 13 50 I 0.81769943069488 0.42436079793555 0.08494916382881 126.904 > 13 51 I 0.31769943069488 0.92436079793555 0.08494916382881 126.904 > 13 52 I 0.81769943069488 0.92436079793555 0.08494916382881 126.904 > 13 *53 I 0.17561108490965 0.38674210145468 0.77248793950260 126.904 > 14 54 I 0.67561108490965 0.38674210145468 0.77248793950260 126.904 > 14 55 I 0.17561108490965 0.88674210145468 0.77248793950260 126.904 > 14 56 I 0.67561108490965 0.88674210145468 0.77248793950260 126.904 > 14 *57 I 0.03998065251083 0.07355855282538 0.61054450305839 126.904 > 15 58 I 0.53998065251083 0.07355855282538 0.61054450305839 126.904 > 15 59 I 0.03998065251083 0.57355855282538 0.61054450305839 126.904 > 15 60 I 0.53998065251083 0.57355855282538 0.61054450305839 126.904 > 15 *61 I 0.32671973001930 0.24586444115516 0.96522183415571 126.904 > 16 62 I 0.82671973001930 0.24586444115516 0.96522183415571 126.904 > 16 63 I 0.32671973001930 0.74586444115516 0.96522183415571 126.904 > 16 64 I 0.82671973001930 0.74586444115516 0.96522183415571 126.904 > 16 *65 I 0.11156651796258 0.26733982957792 0.56079346812862 126.904 > 17 66 I 0.61156651796258 0.26733982957792 0.56079346812862 126.904 > 17 67 I 0.11156651796258 0.76733982957792 0.56079346812862 126.904 > 17 68 I 0.61156651796258 0.76733982957792 0.56079346812862 126.904 > 17 *69 I 0.47621483798402 0.25690283553447 0.25324828284828 126.904 > 18 70 I 0.97621483798402 0.25690283553447 0.25324828284828 126.904 > 18 71 I 0.47621483798402 0.75690283553447 0.25324828284828 126.904 > 18 72 I 0.97621483798402 0.75690283553447 0.25324828284828 126.904 > 18 73 I 0.02378516201598 0.00690283553447 0.24675171715172 126.904 > 19 74 I 0.52378516201598 0.00690283553447 0.24675171715172 126.904 > 19 75 I 0.02378516201598 0.50690283553447 0.24675171715172 126.904 > 19 76 I 0.52378516201598 0.50690283553447 0.24675171715172 126.904 > 19 77 I 0.17328026998070 0.49586444115516 0.53477816584429 126.904 > 20 78 I 0.67328026998070 0.49586444115516 0.53477816584429 126.904 > 20 79 I 0.17328026998070 0.99586444115516 0.53477816584429 126.904 > 20 80 I 0.67328026998070 0.99586444115516 0.53477816584429 126.904 > 20 81 I 0.38843348203742 0.01733982957792 0.93920653187138 126.904 > 21 82 I 0.88843348203742 0.01733982957792 0.93920653187138 126.904 > 21 83 I 0.38843348203742 0.51733982957792 0.93920653187138 126.904 > 21 84 I 0.88843348203742 0.51733982957792 0.93920653187138 126.904 > 21 85 I 0.46001934748917 0.32355855282538 0.88945549694161 126.904 > 22 86 I 0.96001934748917 0.32355855282538 0.88945549694161 126.904 > 22 87 I 0.46001934748917 0.82355855282538 0.88945549694161 126.904 > 22 88 I 0.96001934748917 0.82355855282538 0.88945549694161 126.904 > 22 89 I 0.32438891509035 0.13674210145468 0.72751206049740 126.904 > 23 90 I 0.82438891509035 0.13674210145468 0.72751206049740 126.904 > 23 91 I 0.32438891509035 0.63674210145468 0.72751206049740 126.904 > 23 92 I 0.82438891509035 0.63674210145468 0.72751206049740 126.904 > 23 93 I 0.18230056930512 0.17436079793555 0.41505083617119 126.904 > 24 94 I 0.68230056930512 0.17436079793555 0.41505083617119 126.904 > 24 95 I 0.18230056930512 0.67436079793555 0.41505083617119 126.904 > 24 96 I 0.68230056930512 0.67436079793555 0.41505083617119 126.904 > 24 97 I 0.31769943069488 0.32563920206445 0.58494916382881 126.904 > 25 98 I 0.81769943069488 0.32563920206445 0.58494916382881 126.904 > 25 99 I 0.31769943069488 0.82563920206445 0.58494916382881 126.904 > 25 100 I 0.81769943069488 0.82563920206445 0.58494916382881 126.904 > 25 101 I 0.17561108490965 0.36325789854532 0.27248793950260 126.904 > 26 102 I 0.67561108490965 0.36325789854532 0.27248793950260 126.904 > 26 103 I 0.17561108490965 0.86325789854532 0.27248793950260 126.904 > 26 104 I 0.67561108490965 0.86325789854532 0.27248793950260 126.904 > 26 105 I 0.03998065251083 0.17644144717462 0.11054450305839 126.904 > 27 106 I 0.53998065251083 0.17644144717462 0.11054450305839 126.904 > 27 107 I 0.03998065251083 0.67644144717462 0.11054450305839 126.904 > 27 108 I 0.53998065251083 0.67644144717462 0.11054450305839 126.904 > 27 109 I 0.11156651796258 0.48266017042208 0.06079346812862 126.904 > 28 110 I 0.61156651796258 0.48266017042208 0.06079346812862 126.904 > 28 111 I 0.11156651796258 0.98266017042208 0.06079346812862 126.904 > 28 112 I 0.61156651796258 0.98266017042208 0.06079346812862 126.904 > 28 113 I 0.32671973001930 0.00413555884484 0.46522183415571 126.904 > 29 114 I 0.82671973001930 0.00413555884484 0.46522183415571 126.904 > 29 115 I 0.32671973001930 0.50413555884484 0.46522183415571 126.904 > 29 116 I 0.82671973001930 0.50413555884484 0.46522183415571 126.904 > 29 117 I 0.47621483798402 0.49309716446553 0.75324828284828 126.904 > 30 118 I 0.97621483798402 0.49309716446553 0.75324828284828 126.904 > 30 119 I 0.47621483798402 0.99309716446553 0.75324828284828 126.904 > 30 120 I 0.97621483798402 0.99309716446553 0.75324828284828 126.904 > 30 121 I 0.02378516201598 0.24309716446553 0.74675171715172 126.904 > 31 122 I 0.52378516201598 0.24309716446553 0.74675171715172 126.904 > 31 123 I 0.02378516201598 0.74309716446553 0.74675171715172 126.904 > 31 124 I 0.52378516201598 0.74309716446553 0.74675171715172 126.904 > 31 125 I 0.38843348203742 0.23266017042208 0.43920653187138 126.904 > 32 126 I 0.88843348203742 0.23266017042208 0.43920653187138 126.904 > 32 127 I 0.38843348203742 0.73266017042208 0.43920653187138 126.904 > 32 128 I 0.88843348203742 0.73266017042208 0.43920653187138 126.904 > 32 129 I 0.17328026998070 0.25413555884484 0.03477816584429 126.904 > 33 130 I 0.67328026998070 0.25413555884484 0.03477816584429 126.904 > 33 131 I 0.17328026998070 0.75413555884484 0.03477816584429 126.904 > 33 132 I 0.67328026998070 0.75413555884484 0.03477816584429 126.904 > 33 133 I 0.46001934748917 0.42644144717462 0.38945549694161 126.904 > 34 134 I 0.96001934748917 0.42644144717462 0.38945549694161 126.904 > 34 135 I 0.46001934748917 0.92644144717462 0.38945549694161 126.904 > 34 136 I 0.96001934748917 0.92644144717462 0.38945549694161 126.904 > 34 137 I 0.32438891509035 0.11325789854532 0.22751206049740 126.904 > 35 138 I 0.82438891509035 0.11325789854532 0.22751206049740 126.904 > 35 139 I 0.32438891509035 0.61325789854532 0.22751206049740 126.904 > 35 140 I 0.82438891509035 0.61325789854532 0.22751206049740 126.904 > 35 141 I 0.18230056930512 0.07563920206445 0.91505083617119 126.904 > 36 142 I 0.68230056930512 0.07563920206445 0.91505083617119 126.904 > 36 143 I 0.18230056930512 0.57563920206445 0.91505083617119 126.904 > 36 144 I 0.68230056930512 0.57563920206445 0.91505083617119 126.904 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4769994 0.0000000 0.0211160 0.0000000 4.4464151 0.0000000 0.0211266 0.0000000 4.5043842 -------------------------- Born effective charges -------------------------- 1 Ba 2.6769226 -0.0968673 -0.0859932 -0.1400673 2.8505365 -0.0963033 -0.0335892 -0.0441300 2.6968919 2 Ba 2.7146065 0.0263529 0.0865792 -0.0301264 2.4071955 -0.0301019 0.1147393 -0.0266638 3.0407151 3 Ba 2.7146065 -0.0263529 0.0865792 0.0301264 2.4071955 0.0301019 0.1147393 0.0266638 3.0407151 4 Ba 2.6769226 0.0968673 -0.0859932 0.1400673 2.8505365 0.0963033 -0.0335892 0.0441300 2.6968919 5 Ba 2.6769226 0.0968673 -0.0859932 0.1400673 2.8505365 0.0963033 -0.0335892 0.0441300 2.6968919 6 Ba 2.7146065 -0.0263529 0.0865792 0.0301264 2.4071955 0.0301019 0.1147393 0.0266638 3.0407151 7 Ba 2.7146065 0.0263529 0.0865792 -0.0301264 2.4071955 -0.0301019 0.1147393 -0.0266638 3.0407151 8 Ba 2.6769226 -0.0968673 -0.0859932 -0.1400673 2.8505365 -0.0963033 -0.0335892 -0.0441300 2.6968919 9 Sr 2.5776841 0.0576089 -0.0123260 0.0362758 2.6353220 0.0045809 -0.0773944 -0.0525071 2.6428345 10 Sr 2.5776841 -0.0576089 -0.0123260 -0.0362758 2.6353220 -0.0045809 -0.0773944 0.0525071 2.6428345 11 Sr 2.5776841 -0.0576089 -0.0123260 -0.0362758 2.6353220 -0.0045809 -0.0773944 0.0525071 2.6428345 12 Sr 2.5776841 0.0576089 -0.0123260 0.0362758 2.6353220 0.0045809 -0.0773944 -0.0525071 2.6428345 13 I -1.5125175 -0.2535599 -0.1091309 -0.2013900 -1.3543743 0.1980088 -0.0594644 0.2207497 -1.1805398 14 I -1.6814717 -0.1002572 0.1326838 -0.0604845 -1.1084959 -0.0109792 0.1317420 -0.0226509 -1.1532376 15 I -1.2836098 -0.2037912 0.0364519 -0.1568850 -1.4358074 -0.1710441 -0.0322205 -0.2122923 -1.3660628 16 I -1.0108436 -0.2950830 -0.3884585 -0.2548223 -1.3753844 -0.1060916 -0.3239928 -0.0970370 -1.6276054 17 I -1.1609759 -0.1092086 0.3694276 -0.0375936 -1.2960094 0.0622942 0.2964739 0.1335670 -1.5890994 18 I -1.3197948 -0.2153140 -0.0292338 -0.2161131 -1.3229826 0.0187928 -0.0162940 0.0371028 -1.4638966 19 I -1.3197948 0.2153140 -0.0292338 0.2161131 -1.3229826 -0.0187928 -0.0162940 -0.0371028 -1.4638966 20 I -1.0108436 0.2950830 -0.3884585 0.2548223 -1.3753844 0.1060916 -0.3239928 0.0970370 -1.6276054 21 I -1.1609759 0.1092086 0.3694276 0.0375936 -1.2960094 -0.0622942 0.2964739 -0.1335670 -1.5890994 22 I -1.2836098 0.2037912 0.0364519 0.1568850 -1.4358074 0.1710441 -0.0322205 0.2122923 -1.3660628 23 I -1.6814717 0.1002572 0.1326838 0.0604845 -1.1084959 0.0109792 0.1317420 0.0226509 -1.1532376 24 I -1.5125175 0.2535599 -0.1091309 0.2013900 -1.3543743 -0.1980088 -0.0594644 -0.2207497 -1.1805398 25 I -1.5125175 0.2535599 -0.1091309 0.2013900 -1.3543743 -0.1980088 -0.0594644 -0.2207497 -1.1805398 26 I -1.6814717 0.1002572 0.1326838 0.0604845 -1.1084959 0.0109792 0.1317420 0.0226509 -1.1532376 27 I -1.2836098 0.2037912 0.0364519 0.1568850 -1.4358074 0.1710441 -0.0322205 0.2122923 -1.3660628 28 I -1.1609759 0.1092086 0.3694276 0.0375936 -1.2960094 -0.0622942 0.2964739 -0.1335670 -1.5890994 29 I -1.0108436 0.2950830 -0.3884585 0.2548223 -1.3753844 0.1060916 -0.3239928 0.0970370 -1.6276054 30 I -1.3197948 0.2153140 -0.0292338 0.2161131 -1.3229826 -0.0187928 -0.0162940 -0.0371028 -1.4638966 31 I -1.3197948 -0.2153140 -0.0292338 -0.2161131 -1.3229826 0.0187928 -0.0162940 0.0371028 -1.4638966 32 I -1.1609759 -0.1092086 0.3694276 -0.0375936 -1.2960094 0.0622942 0.2964739 0.1335670 -1.5890994 33 I -1.0108436 -0.2950830 -0.3884585 -0.2548223 -1.3753844 -0.1060916 -0.3239928 -0.0970370 -1.6276054 34 I -1.2836098 -0.2037912 0.0364519 -0.1568850 -1.4358074 -0.1710441 -0.0322205 -0.2122923 -1.3660628 35 I -1.6814717 -0.1002572 0.1326838 -0.0604845 -1.1084959 -0.0109792 0.1317420 -0.0226509 -1.1532376 36 I -1.5125175 -0.2535599 -0.1091309 -0.2013900 -1.3543743 0.1980088 -0.0594644 0.2207497 -1.1805398 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1296 / 1296 (1) 280 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 33 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1296 / 1296 (1) 280 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 33 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5914), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 33), data: (1296, 51) @ (51, 33) |-- (296, 280), data: True |-- (500, 483), data: False |-- (500, 13), data: (500, 30) @ (30, 13) |-- (250, 234), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 33), data: (1296, 51) @ (51, 33) |-- (296, 280), data: True |-- (500, 483), data: False |-- (500, 13), data: (500, 30) @ (30, 13) |-- (250, 234), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 1120 - Time: 2.020 Solver_block: 200 / 1120 - Time: 1.811 Solver_block: 300 / 1120 - Time: 1.809 Solver_block: 400 / 1120 - Time: 1.813 Solver_block: 500 / 1120 - Time: 1.815 Solver_block: 600 / 1120 - Time: 1.817 Solver_block: 700 / 1120 - Time: 1.810 Solver_block: 800 / 1120 - Time: 1.811 Solver_block: 900 / 1120 - Time: 1.810 Solver_block: 1000 / 1120 - Time: 1.810 Solver_block: 1100 / 1120 - Time: 1.814 Solver_block: 1120 / 1120 - Time: 0.562 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 21.221 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1296 / 1296 (1) 280 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 33 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1296 / 1296 (1) 280 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 33 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5914), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 33), data: (1296, 51) @ (51, 33) |-- (296, 280), data: True |-- (500, 483), data: False |-- (500, 13), data: (500, 30) @ (30, 13) |-- (250, 234), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 33), data: (1296, 51) @ (51, 33) |-- (296, 280), data: True |-- (500, 483), data: False |-- (500, 13), data: (500, 30) @ (30, 13) |-- (250, 234), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 01:11:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:11:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.628808700552463 0.000000000000000 0.000000000000000 b 0.000000000000000 9.065936929999999 0.000000000000000 c -10.535170420949976 0.000000000000000 15.268881256069491 Atomic positions (fractional): 1 Ba 0.03736430391464 0.22949836174337 0.41466546764925 137.327 2 Ba 0.37159885925574 0.37458034514943 0.76394556608610 137.327 3 Ba 0.62840114074426 0.87458034514943 0.73605443391390 137.327 4 Ba 0.96263569608536 0.72949836174337 0.08533453235074 137.327 5 Ba 0.03736430391464 0.27050163825663 0.91466546764926 137.327 6 Ba 0.37159885925574 0.12541965485057 0.26394556608610 137.327 7 Ba 0.62840114074426 0.62541965485057 0.23605443391390 137.327 8 Ba 0.96263569608536 0.77050163825663 0.58533453235074 137.327 9 Sr 0.74279877281835 0.20120496816819 0.08434626290420 87.620 10 Sr 0.25720122718165 0.70120496816819 0.41565373709580 87.620 11 Sr 0.74279877281835 0.29879503183181 0.58434626290420 87.620 12 Sr 0.25720122718165 0.79879503183181 0.91565373709580 87.620 13 I 0.63539886138977 0.84872159587110 0.08494916382881 126.904 14 I 0.35122216981930 0.77348420290937 0.77248793950260 126.904 15 I 0.07996130502166 0.14711710565075 0.61054450305839 126.904 16 I 0.65343946003861 0.49172888231032 0.96522183415571 126.904 17 I 0.22313303592517 0.53467965915583 0.56079346812862 126.904 18 I 0.95242967596803 0.51380567106893 0.25324828284828 126.904 19 I 0.04757032403197 0.01380567106893 0.24675171715172 126.904 20 I 0.34656053996139 0.99172888231032 0.53477816584429 126.904 21 I 0.77686696407483 0.03467965915583 0.93920653187138 126.904 22 I 0.92003869497834 0.64711710565075 0.88945549694161 126.904 23 I 0.64877783018070 0.27348420290937 0.72751206049740 126.904 24 I 0.36460113861023 0.34872159587110 0.41505083617119 126.904 25 I 0.63539886138977 0.65127840412890 0.58494916382881 126.904 26 I 0.35122216981930 0.72651579709063 0.27248793950260 126.904 27 I 0.07996130502166 0.35288289434925 0.11054450305839 126.904 28 I 0.22313303592517 0.96532034084417 0.06079346812862 126.904 29 I 0.65343946003861 0.00827111768968 0.46522183415571 126.904 30 I 0.95242967596803 0.98619432893107 0.75324828284828 126.904 31 I 0.04757032403197 0.48619432893107 0.74675171715172 126.904 32 I 0.77686696407483 0.46532034084417 0.43920653187138 126.904 33 I 0.34656053996139 0.50827111768968 0.03477816584429 126.904 34 I 0.92003869497834 0.85288289434925 0.38945549694161 126.904 35 I 0.64877783018070 0.22651579709063 0.22751206049740 126.904 36 I 0.36460113861023 0.15127840412890 0.91505083617119 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.257617401104927 0.000000000000000 0.000000000000000 b 0.000000000000000 18.131873859999999 0.000000000000000 c -10.535170420949976 0.000000000000000 15.268881256069491 Atomic positions (fractional): 1 Ba 0.01868215195732 0.11474918087168 0.41466546764925 137.327 > 1 2 Ba 0.51868215195732 0.11474918087168 0.41466546764925 137.327 > 1 3 Ba 0.01868215195732 0.61474918087168 0.41466546764925 137.327 > 1 4 Ba 0.51868215195732 0.61474918087168 0.41466546764925 137.327 > 1 5 Ba 0.18579942962787 0.18729017257472 0.76394556608610 137.327 > 5 6 Ba 0.68579942962787 0.18729017257472 0.76394556608610 137.327 > 5 7 Ba 0.18579942962787 0.68729017257472 0.76394556608610 137.327 > 5 8 Ba 0.68579942962787 0.68729017257472 0.76394556608610 137.327 > 5 9 Ba 0.31420057037213 0.43729017257472 0.73605443391390 137.327 > 9 10 Ba 0.81420057037213 0.43729017257472 0.73605443391390 137.327 > 9 11 Ba 0.31420057037213 0.93729017257472 0.73605443391390 137.327 > 9 12 Ba 0.81420057037213 0.93729017257472 0.73605443391390 137.327 > 9 13 Ba 0.48131784804268 0.36474918087168 0.08533453235074 137.327 > 13 14 Ba 0.98131784804268 0.36474918087168 0.08533453235074 137.327 > 13 15 Ba 0.48131784804268 0.86474918087168 0.08533453235074 137.327 > 13 16 Ba 0.98131784804268 0.86474918087168 0.08533453235074 137.327 > 13 17 Ba 0.01868215195732 0.13525081912832 0.91466546764926 137.327 > 17 18 Ba 0.51868215195732 0.13525081912832 0.91466546764926 137.327 > 17 19 Ba 0.01868215195732 0.63525081912832 0.91466546764926 137.327 > 17 20 Ba 0.51868215195732 0.63525081912832 0.91466546764926 137.327 > 17 21 Ba 0.18579942962787 0.06270982742528 0.26394556608610 137.327 > 21 22 Ba 0.68579942962787 0.06270982742528 0.26394556608610 137.327 > 21 23 Ba 0.18579942962787 0.56270982742528 0.26394556608610 137.327 > 21 24 Ba 0.68579942962787 0.56270982742528 0.26394556608610 137.327 > 21 25 Ba 0.31420057037213 0.31270982742528 0.23605443391390 137.327 > 25 26 Ba 0.81420057037213 0.31270982742528 0.23605443391390 137.327 > 25 27 Ba 0.31420057037213 0.81270982742528 0.23605443391390 137.327 > 25 28 Ba 0.81420057037213 0.81270982742528 0.23605443391390 137.327 > 25 29 Ba 0.48131784804268 0.38525081912832 0.58533453235074 137.327 > 29 30 Ba 0.98131784804268 0.38525081912832 0.58533453235074 137.327 > 29 31 Ba 0.48131784804268 0.88525081912832 0.58533453235074 137.327 > 29 32 Ba 0.98131784804268 0.88525081912832 0.58533453235074 137.327 > 29 33 Sr 0.37139938640917 0.10060248408409 0.08434626290420 87.620 > 33 34 Sr 0.87139938640917 0.10060248408409 0.08434626290420 87.620 > 33 35 Sr 0.37139938640917 0.60060248408409 0.08434626290420 87.620 > 33 36 Sr 0.87139938640917 0.60060248408409 0.08434626290420 87.620 > 33 37 Sr 0.12860061359083 0.35060248408409 0.41565373709580 87.620 > 37 38 Sr 0.62860061359083 0.35060248408409 0.41565373709580 87.620 > 37 39 Sr 0.12860061359083 0.85060248408409 0.41565373709580 87.620 > 37 40 Sr 0.62860061359083 0.85060248408409 0.41565373709580 87.620 > 37 41 Sr 0.37139938640917 0.14939751591591 0.58434626290420 87.620 > 41 42 Sr 0.87139938640917 0.14939751591591 0.58434626290420 87.620 > 41 43 Sr 0.37139938640917 0.64939751591591 0.58434626290420 87.620 > 41 44 Sr 0.87139938640917 0.64939751591591 0.58434626290420 87.620 > 41 45 Sr 0.12860061359083 0.39939751591591 0.91565373709580 87.620 > 45 46 Sr 0.62860061359083 0.39939751591591 0.91565373709580 87.620 > 45 47 Sr 0.12860061359083 0.89939751591591 0.91565373709580 87.620 > 45 48 Sr 0.62860061359083 0.89939751591591 0.91565373709580 87.620 > 45 49 I 0.31769943069488 0.42436079793555 0.08494916382881 126.904 > 49 50 I 0.81769943069488 0.42436079793555 0.08494916382881 126.904 > 49 51 I 0.31769943069488 0.92436079793555 0.08494916382881 126.904 > 49 52 I 0.81769943069488 0.92436079793555 0.08494916382881 126.904 > 49 53 I 0.17561108490965 0.38674210145468 0.77248793950260 126.904 > 53 54 I 0.67561108490965 0.38674210145468 0.77248793950260 126.904 > 53 55 I 0.17561108490965 0.88674210145468 0.77248793950260 126.904 > 53 56 I 0.67561108490965 0.88674210145468 0.77248793950260 126.904 > 53 57 I 0.03998065251083 0.07355855282538 0.61054450305839 126.904 > 57 58 I 0.53998065251083 0.07355855282538 0.61054450305839 126.904 > 57 59 I 0.03998065251083 0.57355855282538 0.61054450305839 126.904 > 57 60 I 0.53998065251083 0.57355855282538 0.61054450305839 126.904 > 57 61 I 0.32671973001930 0.24586444115516 0.96522183415571 126.904 > 61 62 I 0.82671973001930 0.24586444115516 0.96522183415571 126.904 > 61 63 I 0.32671973001930 0.74586444115516 0.96522183415571 126.904 > 61 64 I 0.82671973001930 0.74586444115516 0.96522183415571 126.904 > 61 65 I 0.11156651796258 0.26733982957792 0.56079346812862 126.904 > 65 66 I 0.61156651796258 0.26733982957792 0.56079346812862 126.904 > 65 67 I 0.11156651796258 0.76733982957792 0.56079346812862 126.904 > 65 68 I 0.61156651796258 0.76733982957792 0.56079346812862 126.904 > 65 69 I 0.47621483798402 0.25690283553447 0.25324828284828 126.904 > 69 70 I 0.97621483798402 0.25690283553447 0.25324828284828 126.904 > 69 71 I 0.47621483798402 0.75690283553447 0.25324828284828 126.904 > 69 72 I 0.97621483798402 0.75690283553447 0.25324828284828 126.904 > 69 73 I 0.02378516201598 0.00690283553447 0.24675171715172 126.904 > 73 74 I 0.52378516201598 0.00690283553447 0.24675171715172 126.904 > 73 75 I 0.02378516201598 0.50690283553447 0.24675171715172 126.904 > 73 76 I 0.52378516201598 0.50690283553447 0.24675171715172 126.904 > 73 77 I 0.17328026998070 0.49586444115516 0.53477816584429 126.904 > 77 78 I 0.67328026998070 0.49586444115516 0.53477816584429 126.904 > 77 79 I 0.17328026998070 0.99586444115516 0.53477816584429 126.904 > 77 80 I 0.67328026998070 0.99586444115516 0.53477816584429 126.904 > 77 81 I 0.38843348203742 0.01733982957792 0.93920653187138 126.904 > 81 82 I 0.88843348203742 0.01733982957792 0.93920653187138 126.904 > 81 83 I 0.38843348203742 0.51733982957792 0.93920653187138 126.904 > 81 84 I 0.88843348203742 0.51733982957792 0.93920653187138 126.904 > 81 85 I 0.46001934748917 0.32355855282538 0.88945549694161 126.904 > 85 86 I 0.96001934748917 0.32355855282538 0.88945549694161 126.904 > 85 87 I 0.46001934748917 0.82355855282538 0.88945549694161 126.904 > 85 88 I 0.96001934748917 0.82355855282538 0.88945549694161 126.904 > 85 89 I 0.32438891509035 0.13674210145468 0.72751206049740 126.904 > 89 90 I 0.82438891509035 0.13674210145468 0.72751206049740 126.904 > 89 91 I 0.32438891509035 0.63674210145468 0.72751206049740 126.904 > 89 92 I 0.82438891509035 0.63674210145468 0.72751206049740 126.904 > 89 93 I 0.18230056930512 0.17436079793555 0.41505083617119 126.904 > 93 94 I 0.68230056930512 0.17436079793555 0.41505083617119 126.904 > 93 95 I 0.18230056930512 0.67436079793555 0.41505083617119 126.904 > 93 96 I 0.68230056930512 0.67436079793555 0.41505083617119 126.904 > 93 97 I 0.31769943069488 0.32563920206445 0.58494916382881 126.904 > 97 98 I 0.81769943069488 0.32563920206445 0.58494916382881 126.904 > 97 99 I 0.31769943069488 0.82563920206445 0.58494916382881 126.904 > 97 100 I 0.81769943069488 0.82563920206445 0.58494916382881 126.904 > 97 101 I 0.17561108490965 0.36325789854532 0.27248793950260 126.904 > 101 102 I 0.67561108490965 0.36325789854532 0.27248793950260 126.904 > 101 103 I 0.17561108490965 0.86325789854532 0.27248793950260 126.904 > 101 104 I 0.67561108490965 0.86325789854532 0.27248793950260 126.904 > 101 105 I 0.03998065251083 0.17644144717462 0.11054450305839 126.904 > 105 106 I 0.53998065251083 0.17644144717462 0.11054450305839 126.904 > 105 107 I 0.03998065251083 0.67644144717462 0.11054450305839 126.904 > 105 108 I 0.53998065251083 0.67644144717462 0.11054450305839 126.904 > 105 109 I 0.11156651796258 0.48266017042208 0.06079346812862 126.904 > 109 110 I 0.61156651796258 0.48266017042208 0.06079346812862 126.904 > 109 111 I 0.11156651796258 0.98266017042208 0.06079346812862 126.904 > 109 112 I 0.61156651796258 0.98266017042208 0.06079346812862 126.904 > 109 113 I 0.32671973001930 0.00413555884484 0.46522183415571 126.904 > 113 114 I 0.82671973001930 0.00413555884484 0.46522183415571 126.904 > 113 115 I 0.32671973001930 0.50413555884484 0.46522183415571 126.904 > 113 116 I 0.82671973001930 0.50413555884484 0.46522183415571 126.904 > 113 117 I 0.47621483798402 0.49309716446553 0.75324828284828 126.904 > 117 118 I 0.97621483798402 0.49309716446553 0.75324828284828 126.904 > 117 119 I 0.47621483798402 0.99309716446553 0.75324828284828 126.904 > 117 120 I 0.97621483798402 0.99309716446553 0.75324828284828 126.904 > 117 121 I 0.02378516201598 0.24309716446553 0.74675171715172 126.904 > 121 122 I 0.52378516201598 0.24309716446553 0.74675171715172 126.904 > 121 123 I 0.02378516201598 0.74309716446553 0.74675171715172 126.904 > 121 124 I 0.52378516201598 0.74309716446553 0.74675171715172 126.904 > 121 125 I 0.38843348203742 0.23266017042208 0.43920653187138 126.904 > 125 126 I 0.88843348203742 0.23266017042208 0.43920653187138 126.904 > 125 127 I 0.38843348203742 0.73266017042208 0.43920653187138 126.904 > 125 128 I 0.88843348203742 0.73266017042208 0.43920653187138 126.904 > 125 129 I 0.17328026998070 0.25413555884484 0.03477816584429 126.904 > 129 130 I 0.67328026998070 0.25413555884484 0.03477816584429 126.904 > 129 131 I 0.17328026998070 0.75413555884484 0.03477816584429 126.904 > 129 132 I 0.67328026998070 0.75413555884484 0.03477816584429 126.904 > 129 133 I 0.46001934748917 0.42644144717462 0.38945549694161 126.904 > 133 134 I 0.96001934748917 0.42644144717462 0.38945549694161 126.904 > 133 135 I 0.46001934748917 0.92644144717462 0.38945549694161 126.904 > 133 136 I 0.96001934748917 0.92644144717462 0.38945549694161 126.904 > 133 137 I 0.32438891509035 0.11325789854532 0.22751206049740 126.904 > 137 138 I 0.82438891509035 0.11325789854532 0.22751206049740 126.904 > 137 139 I 0.32438891509035 0.61325789854532 0.22751206049740 126.904 > 137 140 I 0.82438891509035 0.61325789854532 0.22751206049740 126.904 > 137 141 I 0.18230056930512 0.07563920206445 0.91505083617119 126.904 > 141 142 I 0.68230056930512 0.07563920206445 0.91505083617119 126.904 > 141 143 I 0.18230056930512 0.57563920206445 0.91505083617119 126.904 > 141 144 I 0.68230056930512 0.57563920206445 0.91505083617119 126.904 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4769994 0.0000000 0.0211160 0.0000000 4.4464151 0.0000000 0.0211266 0.0000000 4.5043842 -------------------------- Born effective charges -------------------------- 1 Ba 2.6769226 -0.0968673 -0.0859932 -0.1400673 2.8505365 -0.0963033 -0.0335892 -0.0441300 2.6968919 2 Ba 2.7146065 0.0263529 0.0865792 -0.0301264 2.4071955 -0.0301019 0.1147393 -0.0266638 3.0407151 3 Ba 2.7146065 -0.0263529 0.0865792 0.0301264 2.4071955 0.0301019 0.1147393 0.0266638 3.0407151 4 Ba 2.6769226 0.0968673 -0.0859932 0.1400673 2.8505365 0.0963033 -0.0335892 0.0441300 2.6968919 5 Ba 2.6769226 0.0968673 -0.0859932 0.1400673 2.8505365 0.0963033 -0.0335892 0.0441300 2.6968919 6 Ba 2.7146065 -0.0263529 0.0865792 0.0301264 2.4071955 0.0301019 0.1147393 0.0266638 3.0407151 7 Ba 2.7146065 0.0263529 0.0865792 -0.0301264 2.4071955 -0.0301019 0.1147393 -0.0266638 3.0407151 8 Ba 2.6769226 -0.0968673 -0.0859932 -0.1400673 2.8505365 -0.0963033 -0.0335892 -0.0441300 2.6968919 9 Sr 2.5776841 0.0576089 -0.0123260 0.0362758 2.6353220 0.0045809 -0.0773944 -0.0525071 2.6428345 10 Sr 2.5776841 -0.0576089 -0.0123260 -0.0362758 2.6353220 -0.0045809 -0.0773944 0.0525071 2.6428345 11 Sr 2.5776841 -0.0576089 -0.0123260 -0.0362758 2.6353220 -0.0045809 -0.0773944 0.0525071 2.6428345 12 Sr 2.5776841 0.0576089 -0.0123260 0.0362758 2.6353220 0.0045809 -0.0773944 -0.0525071 2.6428345 13 I -1.5125175 -0.2535599 -0.1091309 -0.2013900 -1.3543743 0.1980088 -0.0594644 0.2207497 -1.1805398 14 I -1.6814717 -0.1002572 0.1326838 -0.0604845 -1.1084959 -0.0109792 0.1317420 -0.0226509 -1.1532376 15 I -1.2836098 -0.2037912 0.0364519 -0.1568850 -1.4358074 -0.1710441 -0.0322205 -0.2122923 -1.3660628 16 I -1.0108436 -0.2950830 -0.3884585 -0.2548223 -1.3753844 -0.1060916 -0.3239928 -0.0970370 -1.6276054 17 I -1.1609759 -0.1092086 0.3694276 -0.0375936 -1.2960094 0.0622942 0.2964739 0.1335670 -1.5890994 18 I -1.3197948 -0.2153140 -0.0292338 -0.2161131 -1.3229826 0.0187928 -0.0162940 0.0371028 -1.4638966 19 I -1.3197948 0.2153140 -0.0292338 0.2161131 -1.3229826 -0.0187928 -0.0162940 -0.0371028 -1.4638966 20 I -1.0108436 0.2950830 -0.3884585 0.2548223 -1.3753844 0.1060916 -0.3239928 0.0970370 -1.6276054 21 I -1.1609759 0.1092086 0.3694276 0.0375936 -1.2960094 -0.0622942 0.2964739 -0.1335670 -1.5890994 22 I -1.2836098 0.2037912 0.0364519 0.1568850 -1.4358074 0.1710441 -0.0322205 0.2122923 -1.3660628 23 I -1.6814717 0.1002572 0.1326838 0.0604845 -1.1084959 0.0109792 0.1317420 0.0226509 -1.1532376 24 I -1.5125175 0.2535599 -0.1091309 0.2013900 -1.3543743 -0.1980088 -0.0594644 -0.2207497 -1.1805398 25 I -1.5125175 0.2535599 -0.1091309 0.2013900 -1.3543743 -0.1980088 -0.0594644 -0.2207497 -1.1805398 26 I -1.6814717 0.1002572 0.1326838 0.0604845 -1.1084959 0.0109792 0.1317420 0.0226509 -1.1532376 27 I -1.2836098 0.2037912 0.0364519 0.1568850 -1.4358074 0.1710441 -0.0322205 0.2122923 -1.3660628 28 I -1.1609759 0.1092086 0.3694276 0.0375936 -1.2960094 -0.0622942 0.2964739 -0.1335670 -1.5890994 29 I -1.0108436 0.2950830 -0.3884585 0.2548223 -1.3753844 0.1060916 -0.3239928 0.0970370 -1.6276054 30 I -1.3197948 0.2153140 -0.0292338 0.2161131 -1.3229826 -0.0187928 -0.0162940 -0.0371028 -1.4638966 31 I -1.3197948 -0.2153140 -0.0292338 -0.2161131 -1.3229826 0.0187928 -0.0162940 0.0371028 -1.4638966 32 I -1.1609759 -0.1092086 0.3694276 -0.0375936 -1.2960094 0.0622942 0.2964739 0.1335670 -1.5890994 33 I -1.0108436 -0.2950830 -0.3884585 -0.2548223 -1.3753844 -0.1060916 -0.3239928 -0.0970370 -1.6276054 34 I -1.2836098 -0.2037912 0.0364519 -0.1568850 -1.4358074 -0.1710441 -0.0322205 -0.2122923 -1.3660628 35 I -1.6814717 -0.1002572 0.1326838 -0.0604845 -1.1084959 -0.0109792 0.1317420 -0.0226509 -1.1532376 36 I -1.5125175 -0.2535599 -0.1091309 -0.2013900 -1.3543743 0.1980088 -0.0594644 0.2207497 -1.1805398 ---------------------------------------------------------------------------- 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] [-0.0057 0.0000 0.0082] [ 0.0057 0.0000 -0.0082] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0057 0.0000 0.0082] [ 0.0057 0.0000 -0.0082] 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] [-0.0057 0.0000 0.0082] [ 0.0057 0.0000 -0.0082] 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] [-0.0057 0.0000 0.0082] [ 0.0057 0.0000 -0.0082] Computing fc3[ 53, 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] [-0.0057 0.0000 0.0082] [ 0.0057 0.0000 -0.0082] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0057 0.0000 0.0082] [ 0.0057 0.0000 -0.0082] Computing fc3[ 61, 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] [-0.0057 0.0000 0.0082] [ 0.0057 0.0000 -0.0082] 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] [-0.0057 0.0000 0.0082] [ 0.0057 0.0000 -0.0082] Computing fc3[ 69, 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] [-0.0057 0.0000 0.0082] [ 0.0057 0.0000 -0.0082] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:12:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:12:29]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.628808700552463 0.000000000000000 0.000000000000000 b 0.000000000000000 9.065936929999999 0.000000000000000 c -10.535170420949976 0.000000000000000 15.268881256069491 Atomic positions (fractional): 1 Ba 0.03736430391464 0.22949836174337 0.41466546764925 137.327 2 Ba 0.37159885925574 0.37458034514943 0.76394556608610 137.327 3 Ba 0.62840114074426 0.87458034514943 0.73605443391390 137.327 4 Ba 0.96263569608536 0.72949836174337 0.08533453235074 137.327 5 Ba 0.03736430391464 0.27050163825663 0.91466546764926 137.327 6 Ba 0.37159885925574 0.12541965485057 0.26394556608610 137.327 7 Ba 0.62840114074426 0.62541965485057 0.23605443391390 137.327 8 Ba 0.96263569608536 0.77050163825663 0.58533453235074 137.327 9 Sr 0.74279877281835 0.20120496816819 0.08434626290420 87.620 10 Sr 0.25720122718165 0.70120496816819 0.41565373709580 87.620 11 Sr 0.74279877281835 0.29879503183181 0.58434626290420 87.620 12 Sr 0.25720122718165 0.79879503183181 0.91565373709580 87.620 13 I 0.63539886138977 0.84872159587110 0.08494916382881 126.904 14 I 0.35122216981930 0.77348420290937 0.77248793950260 126.904 15 I 0.07996130502166 0.14711710565075 0.61054450305839 126.904 16 I 0.65343946003861 0.49172888231032 0.96522183415571 126.904 17 I 0.22313303592517 0.53467965915583 0.56079346812862 126.904 18 I 0.95242967596803 0.51380567106893 0.25324828284828 126.904 19 I 0.04757032403197 0.01380567106893 0.24675171715172 126.904 20 I 0.34656053996139 0.99172888231032 0.53477816584429 126.904 21 I 0.77686696407483 0.03467965915583 0.93920653187138 126.904 22 I 0.92003869497834 0.64711710565075 0.88945549694161 126.904 23 I 0.64877783018070 0.27348420290937 0.72751206049740 126.904 24 I 0.36460113861023 0.34872159587110 0.41505083617119 126.904 25 I 0.63539886138977 0.65127840412890 0.58494916382881 126.904 26 I 0.35122216981930 0.72651579709063 0.27248793950260 126.904 27 I 0.07996130502166 0.35288289434925 0.11054450305839 126.904 28 I 0.22313303592517 0.96532034084417 0.06079346812862 126.904 29 I 0.65343946003861 0.00827111768968 0.46522183415571 126.904 30 I 0.95242967596803 0.98619432893107 0.75324828284828 126.904 31 I 0.04757032403197 0.48619432893107 0.74675171715172 126.904 32 I 0.77686696407483 0.46532034084417 0.43920653187138 126.904 33 I 0.34656053996139 0.50827111768968 0.03477816584429 126.904 34 I 0.92003869497834 0.85288289434925 0.38945549694161 126.904 35 I 0.64877783018070 0.22651579709063 0.22751206049740 126.904 36 I 0.36460113861023 0.15127840412890 0.91505083617119 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.257617401104927 0.000000000000000 0.000000000000000 b 0.000000000000000 18.131873859999999 0.000000000000000 c -10.535170420949976 0.000000000000000 15.268881256069491 Atomic positions (fractional): 1 Ba 0.01868215195732 0.11474918087168 0.41466546764925 137.327 > 1 2 Ba 0.51868215195732 0.11474918087168 0.41466546764925 137.327 > 1 3 Ba 0.01868215195732 0.61474918087168 0.41466546764925 137.327 > 1 4 Ba 0.51868215195732 0.61474918087168 0.41466546764925 137.327 > 1 5 Ba 0.18579942962787 0.18729017257472 0.76394556608610 137.327 > 5 6 Ba 0.68579942962787 0.18729017257472 0.76394556608610 137.327 > 5 7 Ba 0.18579942962787 0.68729017257472 0.76394556608610 137.327 > 5 8 Ba 0.68579942962787 0.68729017257472 0.76394556608610 137.327 > 5 9 Ba 0.31420057037213 0.43729017257472 0.73605443391390 137.327 > 9 10 Ba 0.81420057037213 0.43729017257472 0.73605443391390 137.327 > 9 11 Ba 0.31420057037213 0.93729017257472 0.73605443391390 137.327 > 9 12 Ba 0.81420057037213 0.93729017257472 0.73605443391390 137.327 > 9 13 Ba 0.48131784804268 0.36474918087168 0.08533453235074 137.327 > 13 14 Ba 0.98131784804268 0.36474918087168 0.08533453235074 137.327 > 13 15 Ba 0.48131784804268 0.86474918087168 0.08533453235074 137.327 > 13 16 Ba 0.98131784804268 0.86474918087168 0.08533453235074 137.327 > 13 17 Ba 0.01868215195732 0.13525081912832 0.91466546764926 137.327 > 17 18 Ba 0.51868215195732 0.13525081912832 0.91466546764926 137.327 > 17 19 Ba 0.01868215195732 0.63525081912832 0.91466546764926 137.327 > 17 20 Ba 0.51868215195732 0.63525081912832 0.91466546764926 137.327 > 17 21 Ba 0.18579942962787 0.06270982742528 0.26394556608610 137.327 > 21 22 Ba 0.68579942962787 0.06270982742528 0.26394556608610 137.327 > 21 23 Ba 0.18579942962787 0.56270982742528 0.26394556608610 137.327 > 21 24 Ba 0.68579942962787 0.56270982742528 0.26394556608610 137.327 > 21 25 Ba 0.31420057037213 0.31270982742528 0.23605443391390 137.327 > 25 26 Ba 0.81420057037213 0.31270982742528 0.23605443391390 137.327 > 25 27 Ba 0.31420057037213 0.81270982742528 0.23605443391390 137.327 > 25 28 Ba 0.81420057037213 0.81270982742528 0.23605443391390 137.327 > 25 29 Ba 0.48131784804268 0.38525081912832 0.58533453235074 137.327 > 29 30 Ba 0.98131784804268 0.38525081912832 0.58533453235074 137.327 > 29 31 Ba 0.48131784804268 0.88525081912832 0.58533453235074 137.327 > 29 32 Ba 0.98131784804268 0.88525081912832 0.58533453235074 137.327 > 29 33 Sr 0.37139938640917 0.10060248408409 0.08434626290420 87.620 > 33 34 Sr 0.87139938640917 0.10060248408409 0.08434626290420 87.620 > 33 35 Sr 0.37139938640917 0.60060248408409 0.08434626290420 87.620 > 33 36 Sr 0.87139938640917 0.60060248408409 0.08434626290420 87.620 > 33 37 Sr 0.12860061359083 0.35060248408409 0.41565373709580 87.620 > 37 38 Sr 0.62860061359083 0.35060248408409 0.41565373709580 87.620 > 37 39 Sr 0.12860061359083 0.85060248408409 0.41565373709580 87.620 > 37 40 Sr 0.62860061359083 0.85060248408409 0.41565373709580 87.620 > 37 41 Sr 0.37139938640917 0.14939751591591 0.58434626290420 87.620 > 41 42 Sr 0.87139938640917 0.14939751591591 0.58434626290420 87.620 > 41 43 Sr 0.37139938640917 0.64939751591591 0.58434626290420 87.620 > 41 44 Sr 0.87139938640917 0.64939751591591 0.58434626290420 87.620 > 41 45 Sr 0.12860061359083 0.39939751591591 0.91565373709580 87.620 > 45 46 Sr 0.62860061359083 0.39939751591591 0.91565373709580 87.620 > 45 47 Sr 0.12860061359083 0.89939751591591 0.91565373709580 87.620 > 45 48 Sr 0.62860061359083 0.89939751591591 0.91565373709580 87.620 > 45 49 I 0.31769943069488 0.42436079793555 0.08494916382881 126.904 > 49 50 I 0.81769943069488 0.42436079793555 0.08494916382881 126.904 > 49 51 I 0.31769943069488 0.92436079793555 0.08494916382881 126.904 > 49 52 I 0.81769943069488 0.92436079793555 0.08494916382881 126.904 > 49 53 I 0.17561108490965 0.38674210145468 0.77248793950260 126.904 > 53 54 I 0.67561108490965 0.38674210145468 0.77248793950260 126.904 > 53 55 I 0.17561108490965 0.88674210145468 0.77248793950260 126.904 > 53 56 I 0.67561108490965 0.88674210145468 0.77248793950260 126.904 > 53 57 I 0.03998065251083 0.07355855282538 0.61054450305839 126.904 > 57 58 I 0.53998065251083 0.07355855282538 0.61054450305839 126.904 > 57 59 I 0.03998065251083 0.57355855282538 0.61054450305839 126.904 > 57 60 I 0.53998065251083 0.57355855282538 0.61054450305839 126.904 > 57 61 I 0.32671973001930 0.24586444115516 0.96522183415571 126.904 > 61 62 I 0.82671973001930 0.24586444115516 0.96522183415571 126.904 > 61 63 I 0.32671973001930 0.74586444115516 0.96522183415571 126.904 > 61 64 I 0.82671973001930 0.74586444115516 0.96522183415571 126.904 > 61 65 I 0.11156651796258 0.26733982957792 0.56079346812862 126.904 > 65 66 I 0.61156651796258 0.26733982957792 0.56079346812862 126.904 > 65 67 I 0.11156651796258 0.76733982957792 0.56079346812862 126.904 > 65 68 I 0.61156651796258 0.76733982957792 0.56079346812862 126.904 > 65 69 I 0.47621483798402 0.25690283553447 0.25324828284828 126.904 > 69 70 I 0.97621483798402 0.25690283553447 0.25324828284828 126.904 > 69 71 I 0.47621483798402 0.75690283553447 0.25324828284828 126.904 > 69 72 I 0.97621483798402 0.75690283553447 0.25324828284828 126.904 > 69 73 I 0.02378516201598 0.00690283553447 0.24675171715172 126.904 > 73 74 I 0.52378516201598 0.00690283553447 0.24675171715172 126.904 > 73 75 I 0.02378516201598 0.50690283553447 0.24675171715172 126.904 > 73 76 I 0.52378516201598 0.50690283553447 0.24675171715172 126.904 > 73 77 I 0.17328026998070 0.49586444115516 0.53477816584429 126.904 > 77 78 I 0.67328026998070 0.49586444115516 0.53477816584429 126.904 > 77 79 I 0.17328026998070 0.99586444115516 0.53477816584429 126.904 > 77 80 I 0.67328026998070 0.99586444115516 0.53477816584429 126.904 > 77 81 I 0.38843348203742 0.01733982957792 0.93920653187138 126.904 > 81 82 I 0.88843348203742 0.01733982957792 0.93920653187138 126.904 > 81 83 I 0.38843348203742 0.51733982957792 0.93920653187138 126.904 > 81 84 I 0.88843348203742 0.51733982957792 0.93920653187138 126.904 > 81 85 I 0.46001934748917 0.32355855282538 0.88945549694161 126.904 > 85 86 I 0.96001934748917 0.32355855282538 0.88945549694161 126.904 > 85 87 I 0.46001934748917 0.82355855282538 0.88945549694161 126.904 > 85 88 I 0.96001934748917 0.82355855282538 0.88945549694161 126.904 > 85 89 I 0.32438891509035 0.13674210145468 0.72751206049740 126.904 > 89 90 I 0.82438891509035 0.13674210145468 0.72751206049740 126.904 > 89 91 I 0.32438891509035 0.63674210145468 0.72751206049740 126.904 > 89 92 I 0.82438891509035 0.63674210145468 0.72751206049740 126.904 > 89 93 I 0.18230056930512 0.17436079793555 0.41505083617119 126.904 > 93 94 I 0.68230056930512 0.17436079793555 0.41505083617119 126.904 > 93 95 I 0.18230056930512 0.67436079793555 0.41505083617119 126.904 > 93 96 I 0.68230056930512 0.67436079793555 0.41505083617119 126.904 > 93 97 I 0.31769943069488 0.32563920206445 0.58494916382881 126.904 > 97 98 I 0.81769943069488 0.32563920206445 0.58494916382881 126.904 > 97 99 I 0.31769943069488 0.82563920206445 0.58494916382881 126.904 > 97 100 I 0.81769943069488 0.82563920206445 0.58494916382881 126.904 > 97 101 I 0.17561108490965 0.36325789854532 0.27248793950260 126.904 > 101 102 I 0.67561108490965 0.36325789854532 0.27248793950260 126.904 > 101 103 I 0.17561108490965 0.86325789854532 0.27248793950260 126.904 > 101 104 I 0.67561108490965 0.86325789854532 0.27248793950260 126.904 > 101 105 I 0.03998065251083 0.17644144717462 0.11054450305839 126.904 > 105 106 I 0.53998065251083 0.17644144717462 0.11054450305839 126.904 > 105 107 I 0.03998065251083 0.67644144717462 0.11054450305839 126.904 > 105 108 I 0.53998065251083 0.67644144717462 0.11054450305839 126.904 > 105 109 I 0.11156651796258 0.48266017042208 0.06079346812862 126.904 > 109 110 I 0.61156651796258 0.48266017042208 0.06079346812862 126.904 > 109 111 I 0.11156651796258 0.98266017042208 0.06079346812862 126.904 > 109 112 I 0.61156651796258 0.98266017042208 0.06079346812862 126.904 > 109 113 I 0.32671973001930 0.00413555884484 0.46522183415571 126.904 > 113 114 I 0.82671973001930 0.00413555884484 0.46522183415571 126.904 > 113 115 I 0.32671973001930 0.50413555884484 0.46522183415571 126.904 > 113 116 I 0.82671973001930 0.50413555884484 0.46522183415571 126.904 > 113 117 I 0.47621483798402 0.49309716446553 0.75324828284828 126.904 > 117 118 I 0.97621483798402 0.49309716446553 0.75324828284828 126.904 > 117 119 I 0.47621483798402 0.99309716446553 0.75324828284828 126.904 > 117 120 I 0.97621483798402 0.99309716446553 0.75324828284828 126.904 > 117 121 I 0.02378516201598 0.24309716446553 0.74675171715172 126.904 > 121 122 I 0.52378516201598 0.24309716446553 0.74675171715172 126.904 > 121 123 I 0.02378516201598 0.74309716446553 0.74675171715172 126.904 > 121 124 I 0.52378516201598 0.74309716446553 0.74675171715172 126.904 > 121 125 I 0.38843348203742 0.23266017042208 0.43920653187138 126.904 > 125 126 I 0.88843348203742 0.23266017042208 0.43920653187138 126.904 > 125 127 I 0.38843348203742 0.73266017042208 0.43920653187138 126.904 > 125 128 I 0.88843348203742 0.73266017042208 0.43920653187138 126.904 > 125 129 I 0.17328026998070 0.25413555884484 0.03477816584429 126.904 > 129 130 I 0.67328026998070 0.25413555884484 0.03477816584429 126.904 > 129 131 I 0.17328026998070 0.75413555884484 0.03477816584429 126.904 > 129 132 I 0.67328026998070 0.75413555884484 0.03477816584429 126.904 > 129 133 I 0.46001934748917 0.42644144717462 0.38945549694161 126.904 > 133 134 I 0.96001934748917 0.42644144717462 0.38945549694161 126.904 > 133 135 I 0.46001934748917 0.92644144717462 0.38945549694161 126.904 > 133 136 I 0.96001934748917 0.92644144717462 0.38945549694161 126.904 > 133 137 I 0.32438891509035 0.11325789854532 0.22751206049740 126.904 > 137 138 I 0.82438891509035 0.11325789854532 0.22751206049740 126.904 > 137 139 I 0.32438891509035 0.61325789854532 0.22751206049740 126.904 > 137 140 I 0.82438891509035 0.61325789854532 0.22751206049740 126.904 > 137 141 I 0.18230056930512 0.07563920206445 0.91505083617119 126.904 > 141 142 I 0.68230056930512 0.07563920206445 0.91505083617119 126.904 > 141 143 I 0.18230056930512 0.57563920206445 0.91505083617119 126.904 > 141 144 I 0.68230056930512 0.57563920206445 0.91505083617119 126.904 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4769994 0.0000000 0.0211160 0.0000000 4.4464151 0.0000000 0.0211266 0.0000000 4.5043842 -------------------------- Born effective charges -------------------------- 1 Ba 2.6769226 -0.0968673 -0.0859932 -0.1400673 2.8505365 -0.0963033 -0.0335892 -0.0441300 2.6968919 2 Ba 2.7146065 0.0263529 0.0865792 -0.0301264 2.4071955 -0.0301019 0.1147393 -0.0266638 3.0407151 3 Ba 2.7146065 -0.0263529 0.0865792 0.0301264 2.4071955 0.0301019 0.1147393 0.0266638 3.0407151 4 Ba 2.6769226 0.0968673 -0.0859932 0.1400673 2.8505365 0.0963033 -0.0335892 0.0441300 2.6968919 5 Ba 2.6769226 0.0968673 -0.0859932 0.1400673 2.8505365 0.0963033 -0.0335892 0.0441300 2.6968919 6 Ba 2.7146065 -0.0263529 0.0865792 0.0301264 2.4071955 0.0301019 0.1147393 0.0266638 3.0407151 7 Ba 2.7146065 0.0263529 0.0865792 -0.0301264 2.4071955 -0.0301019 0.1147393 -0.0266638 3.0407151 8 Ba 2.6769226 -0.0968673 -0.0859932 -0.1400673 2.8505365 -0.0963033 -0.0335892 -0.0441300 2.6968919 9 Sr 2.5776841 0.0576089 -0.0123260 0.0362758 2.6353220 0.0045809 -0.0773944 -0.0525071 2.6428345 10 Sr 2.5776841 -0.0576089 -0.0123260 -0.0362758 2.6353220 -0.0045809 -0.0773944 0.0525071 2.6428345 11 Sr 2.5776841 -0.0576089 -0.0123260 -0.0362758 2.6353220 -0.0045809 -0.0773944 0.0525071 2.6428345 12 Sr 2.5776841 0.0576089 -0.0123260 0.0362758 2.6353220 0.0045809 -0.0773944 -0.0525071 2.6428345 13 I -1.5125175 -0.2535599 -0.1091309 -0.2013900 -1.3543743 0.1980088 -0.0594644 0.2207497 -1.1805398 14 I -1.6814717 -0.1002572 0.1326838 -0.0604845 -1.1084959 -0.0109792 0.1317420 -0.0226509 -1.1532376 15 I -1.2836098 -0.2037912 0.0364519 -0.1568850 -1.4358074 -0.1710441 -0.0322205 -0.2122923 -1.3660628 16 I -1.0108436 -0.2950830 -0.3884585 -0.2548223 -1.3753844 -0.1060916 -0.3239928 -0.0970370 -1.6276054 17 I -1.1609759 -0.1092086 0.3694276 -0.0375936 -1.2960094 0.0622942 0.2964739 0.1335670 -1.5890994 18 I -1.3197948 -0.2153140 -0.0292338 -0.2161131 -1.3229826 0.0187928 -0.0162940 0.0371028 -1.4638966 19 I -1.3197948 0.2153140 -0.0292338 0.2161131 -1.3229826 -0.0187928 -0.0162940 -0.0371028 -1.4638966 20 I -1.0108436 0.2950830 -0.3884585 0.2548223 -1.3753844 0.1060916 -0.3239928 0.0970370 -1.6276054 21 I -1.1609759 0.1092086 0.3694276 0.0375936 -1.2960094 -0.0622942 0.2964739 -0.1335670 -1.5890994 22 I -1.2836098 0.2037912 0.0364519 0.1568850 -1.4358074 0.1710441 -0.0322205 0.2122923 -1.3660628 23 I -1.6814717 0.1002572 0.1326838 0.0604845 -1.1084959 0.0109792 0.1317420 0.0226509 -1.1532376 24 I -1.5125175 0.2535599 -0.1091309 0.2013900 -1.3543743 -0.1980088 -0.0594644 -0.2207497 -1.1805398 25 I -1.5125175 0.2535599 -0.1091309 0.2013900 -1.3543743 -0.1980088 -0.0594644 -0.2207497 -1.1805398 26 I -1.6814717 0.1002572 0.1326838 0.0604845 -1.1084959 0.0109792 0.1317420 0.0226509 -1.1532376 27 I -1.2836098 0.2037912 0.0364519 0.1568850 -1.4358074 0.1710441 -0.0322205 0.2122923 -1.3660628 28 I -1.1609759 0.1092086 0.3694276 0.0375936 -1.2960094 -0.0622942 0.2964739 -0.1335670 -1.5890994 29 I -1.0108436 0.2950830 -0.3884585 0.2548223 -1.3753844 0.1060916 -0.3239928 0.0970370 -1.6276054 30 I -1.3197948 0.2153140 -0.0292338 0.2161131 -1.3229826 -0.0187928 -0.0162940 -0.0371028 -1.4638966 31 I -1.3197948 -0.2153140 -0.0292338 -0.2161131 -1.3229826 0.0187928 -0.0162940 0.0371028 -1.4638966 32 I -1.1609759 -0.1092086 0.3694276 -0.0375936 -1.2960094 0.0622942 0.2964739 0.1335670 -1.5890994 33 I -1.0108436 -0.2950830 -0.3884585 -0.2548223 -1.3753844 -0.1060916 -0.3239928 -0.0970370 -1.6276054 34 I -1.2836098 -0.2037912 0.0364519 -0.1568850 -1.4358074 -0.1710441 -0.0322205 -0.2122923 -1.3660628 35 I -1.6814717 -0.1002572 0.1326838 -0.0604845 -1.1084959 -0.0109792 0.1317420 -0.0226509 -1.1532376 36 I -1.5125175 -0.2535599 -0.1091309 -0.2013900 -1.3543743 0.1980088 -0.0594644 0.2207497 -1.1805398 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 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: 0.37, Number of G-points: 311, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 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 0.425 ( 0.000 0.000 0.000) 0.000 0.583 ( 0.000 0.000 0.000) 0.000 0.725 ( 0.000 0.000 0.000) 0.000 0.731 ( 0.000 0.000 0.000) 0.000 0.771 ( 0.000 0.000 0.000) 0.000 0.911 ( 0.000 0.000 0.000) 0.000 0.994 ( 0.000 0.000 0.000) 0.000 0.997 ( 0.000 0.000 0.000) 0.000 1.001 ( 0.000 0.000 0.000) 0.000 1.128 ( 0.000 0.000 0.000) 0.000 1.135 ( 0.000 0.000 0.000) 0.000 1.176 ( 0.000 0.000 0.000) 0.000 1.205 ( 0.000 0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.304 ( 0.000 0.000 0.000) 0.000 1.309 ( 0.000 0.000 0.000) 0.000 1.324 ( 0.000 0.000 0.000) 0.000 1.333 ( 0.000 0.000 0.000) 0.000 1.344 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.379 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.387 ( 0.000 0.000 0.000) 0.000 1.408 ( 0.000 0.000 0.000) 0.000 1.442 ( 0.000 0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 1.535 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.578 ( 0.000 0.000 0.000) 0.000 1.599 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.648 ( 0.000 0.000 0.000) 0.000 1.655 ( 0.000 0.000 0.000) 0.000 1.664 ( 0.000 0.000 0.000) 0.000 1.664 ( 0.000 0.000 0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 1.693 ( 0.000 0.000 0.000) 0.000 1.702 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.751 ( 0.000 0.000 0.000) 0.000 1.782 ( 0.000 0.000 0.000) 0.000 1.792 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.837 ( 0.000 0.000 0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 1.889 ( 0.000 0.000 0.000) 0.000 1.917 ( 0.000 0.000 0.000) 0.000 1.967 ( 0.000 0.000 0.000) 0.000 1.986 ( 0.000 0.000 0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.080 ( 0.000 0.000 0.000) 0.000 2.084 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.138 ( 0.000 0.000 0.000) 0.000 2.172 ( 0.000 0.000 0.000) 0.000 2.180 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.232 ( 0.000 0.000 0.000) 0.000 2.265 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.325 ( 0.000 0.000 0.000) 0.000 2.344 ( 0.000 0.000 0.000) 0.000 2.361 ( 0.000 0.000 0.000) 0.000 2.378 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.541 ( 0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.547 ( 0.000 0.000 0.000) 0.000 2.560 ( 0.000 0.000 0.000) 0.000 2.627 ( 0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.686 ( 0.000 0.000 0.000) 0.000 2.708 ( 0.000 0.000 0.000) 0.000 2.713 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.785 ( 0.000 0.000 0.000) 0.000 2.831 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 0.000) 0.000 2.908 ( 0.000 0.000 0.000) 0.000 2.940 ( 0.000 0.000 0.000) 0.000 2.956 ( 0.000 0.000 0.000) 0.000 2.978 ( 0.000 0.000 0.000) 0.000 3.024 ( 0.000 0.000 0.000) 0.000 3.117 ( 0.000 0.000 0.000) 0.000 3.149 ( 0.000 0.000 0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.238 ( 0.000 0.000 0.000) 0.000 3.267 ( 0.000 0.000 0.000) 0.000 3.288 ( 0.000 0.000 0.000) 0.000 3.309 ( 0.000 0.000 0.000) 0.000 3.335 ( 0.000 0.000 0.000) 0.000 3.421 ( 0.000 0.000 0.000) 0.000 3.440 ( 0.000 0.000 0.000) 0.000 3.549 ( 0.000 0.000 0.000) 0.000 3.709 ( 0.000 0.000 0.000) 0.000 3.728 ( 0.000 0.000 0.000) 0.000 3.865 ( 0.000 0.000 0.000) 0.000 4.070 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.246 ( 9.107 0.000 8.081) 12.176 0.249 ( 12.422 0.000 4.853) 13.336 0.465 ( 17.753 0.000 12.394) 21.651 0.469 ( 4.249 0.000 1.821) 4.623 0.602 ( 5.671 0.000 -5.124) 7.643 0.703 ( 2.346 0.000 -6.455) 6.868 0.722 ( 1.844 0.000 -7.271) 7.501 0.904 ( -2.425 0.000 0.327) 2.447 0.921 ( 4.990 0.000 6.664) 8.326 0.975 ( 1.864 0.000 -1.564) 2.434 1.000 ( 2.317 0.000 -2.155) 3.164 1.063 ( -5.252 0.000 0.940) 5.335 1.107 ( 4.755 0.000 0.924) 4.843 1.123 ( -8.997 0.000 -1.805) 9.176 1.147 ( -4.659 0.000 2.205) 5.154 1.174 ( 0.913 0.000 1.601) 1.843 1.197 ( -1.275 0.000 2.961) 3.224 1.223 ( -5.506 0.000 -3.684) 6.625 1.281 ( -1.511 0.000 0.983) 1.803 1.299 ( -2.558 0.000 1.001) 2.747 1.323 ( -3.326 0.000 -2.817) 4.359 1.341 ( -1.725 0.000 0.755) 1.883 1.357 ( 0.069 0.000 -0.778) 0.781 1.371 ( -1.116 0.000 -0.528) 1.235 1.386 ( -1.961 0.000 2.557) 3.223 1.395 ( 1.965 0.000 -1.191) 2.298 1.460 ( -0.111 0.000 2.423) 2.425 1.472 ( -1.613 0.000 -0.436) 1.671 1.482 ( 3.253 0.000 0.524) 3.295 1.529 ( 4.341 0.000 -7.308) 8.500 1.576 ( -0.981 0.000 -1.598) 1.875 1.576 ( 2.893 0.000 1.795) 3.404 1.580 ( -1.019 0.000 0.169) 1.033 1.608 ( 0.734 0.000 -2.656) 2.755 1.630 ( 0.939 0.000 1.327) 1.626 1.640 ( 2.394 0.000 -2.830) 3.707 1.656 ( -0.590 0.000 0.985) 1.148 1.662 ( -0.707 0.000 -1.004) 1.228 1.676 ( -0.896 0.000 -2.168) 2.346 1.677 ( -1.345 0.000 -0.670) 1.503 1.715 ( -2.115 0.000 2.737) 3.459 1.746 ( -1.143 0.000 1.030) 1.539 1.748 ( -1.918 0.000 3.079) 3.628 1.760 ( -0.256 0.000 0.099) 0.275 1.806 ( 0.490 0.000 3.204) 3.241 1.815 ( 1.188 0.000 -2.206) 2.506 1.864 ( 1.106 0.000 -1.770) 2.087 1.869 ( -1.523 0.000 1.780) 2.342 1.903 ( -1.973 0.000 -1.938) 2.765 1.914 ( 2.122 0.000 1.340) 2.510 1.927 ( 5.603 0.000 1.712) 5.859 1.982 ( 4.101 0.000 2.570) 4.839 1.990 ( 0.705 0.000 -4.402) 4.458 2.024 ( -3.157 0.000 -2.485) 4.018 2.040 ( -6.980 0.000 1.309) 7.102 2.069 ( -2.860 0.000 -0.103) 2.862 2.074 ( 1.884 0.000 -1.546) 2.437 2.091 ( 0.674 0.000 0.907) 1.130 2.096 ( -0.729 0.000 0.966) 1.210 2.143 ( -3.888 0.000 -1.151) 4.055 2.224 ( 1.872 0.000 -2.707) 3.291 2.236 ( 0.613 0.000 -0.576) 0.841 2.265 ( 0.315 0.000 1.269) 1.307 2.273 ( -0.197 0.000 0.230) 0.303 2.299 ( -1.919 0.000 4.407) 4.806 2.322 ( -2.147 0.000 -1.710) 2.745 2.358 ( -0.320 0.000 2.023) 2.048 2.361 ( 0.459 0.000 0.492) 0.672 2.371 ( -0.266 0.000 -1.686) 1.707 2.419 ( 2.182 0.000 2.982) 3.696 2.421 ( 3.481 0.000 -2.104) 4.068 2.475 ( -2.595 0.000 -4.572) 5.257 2.499 ( -1.433 0.000 -2.242) 2.661 2.542 ( -0.753 0.000 -1.513) 1.690 2.551 ( -1.189 0.000 3.585) 3.777 2.580 ( 2.254 0.000 -5.709) 6.138 2.615 ( 4.551 0.000 -0.907) 4.641 2.628 ( -4.405 0.000 5.098) 6.738 2.630 ( -1.613 0.000 2.379) 2.874 2.666 ( -2.403 0.000 0.988) 2.598 2.667 ( 0.226 0.000 0.837) 0.867 2.716 ( 2.485 0.000 -4.168) 4.853 2.719 ( 0.270 0.000 2.209) 2.225 2.773 ( 0.207 0.000 -2.861) 2.868 2.784 ( 0.394 0.000 -1.616) 1.664 2.849 ( -1.221 0.000 3.935) 4.120 2.862 ( -0.947 0.000 0.384) 1.022 2.886 ( -1.650 0.000 -0.274) 1.673 2.897 ( -3.050 0.000 0.619) 3.112 2.932 ( -1.861 0.000 -1.720) 2.534 3.004 ( -0.176 0.000 3.425) 3.429 3.005 ( 1.826 0.000 0.799) 1.993 3.126 ( 5.707 0.000 -5.687) 8.057 3.129 ( 1.363 0.000 0.169) 1.373 3.189 ( 2.351 0.000 4.787) 5.333 3.223 ( 2.634 0.000 -1.114) 2.859 3.260 ( 2.035 0.000 -1.260) 2.394 3.296 ( 0.330 0.000 2.537) 2.558 3.318 ( 3.280 0.000 -2.988) 4.437 3.340 ( 0.664 0.000 -0.420) 0.785 3.388 ( -1.550 0.000 -2.384) 2.843 3.472 ( 3.558 0.000 -1.991) 4.077 3.533 ( -1.839 0.000 0.577) 1.927 3.690 ( 2.977 0.000 -4.901) 5.734 3.728 ( 3.261 0.000 -2.450) 4.079 3.809 ( -2.745 0.000 -3.439) 4.400 3.926 ( -13.510 0.000 15.972) 20.920 4.085 ( -2.401 0.000 4.133) 4.780 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 6.310 0.000 4.165) 7.561 0.489 ( 11.564 0.000 4.179) 12.296 0.597 ( 8.399 0.000 3.528) 9.110 0.619 ( 5.568 0.000 -2.699) 6.188 0.672 ( 3.875 0.000 -7.613) 8.543 0.718 ( 5.115 0.000 -5.093) 7.218 0.823 ( 5.830 0.000 6.543) 8.763 0.830 ( -4.678 0.000 -1.946) 5.067 0.935 ( -5.029 0.000 -2.238) 5.505 0.953 ( -8.013 0.000 -0.039) 8.013 0.958 ( -3.193 0.000 -2.230) 3.895 1.022 ( 1.958 0.000 -0.930) 2.168 1.082 ( 5.974 0.000 -0.531) 5.998 1.094 ( -5.782 0.000 -1.221) 5.910 1.112 ( -1.859 0.000 2.766) 3.333 1.143 ( -7.605 0.000 3.918) 8.555 1.178 ( -0.163 0.000 5.442) 5.444 1.204 ( 0.140 0.000 -2.898) 2.901 1.263 ( -2.117 0.000 0.355) 2.147 1.295 ( 0.124 0.000 0.947) 0.955 1.314 ( 6.300 0.000 0.239) 6.304 1.317 ( -1.530 0.000 -0.939) 1.796 1.339 ( -0.134 0.000 1.892) 1.896 1.404 ( -0.133 0.000 5.242) 5.243 1.416 ( 0.121 0.000 1.414) 1.419 1.435 ( 5.858 0.000 2.663) 6.434 1.470 ( 0.385 0.000 1.622) 1.667 1.473 ( 0.667 0.000 1.030) 1.227 1.505 ( 0.217 0.000 -1.179) 1.198 1.529 ( 5.711 0.000 -7.979) 9.812 1.558 ( -1.246 0.000 -4.127) 4.311 1.575 ( 1.078 0.000 0.293) 1.117 1.578 ( 0.187 0.000 3.970) 3.974 1.598 ( -1.057 0.000 -2.064) 2.319 1.627 ( -2.929 0.000 1.782) 3.428 1.634 ( -0.277 0.000 -1.828) 1.849 1.653 ( -2.454 0.000 0.806) 2.583 1.662 ( 3.148 0.000 -2.524) 4.035 1.668 ( -1.073 0.000 1.467) 1.817 1.681 ( -1.111 0.000 2.682) 2.903 1.691 ( -4.994 0.000 1.819) 5.315 1.725 ( 1.775 0.000 -2.635) 3.177 1.756 ( -2.878 0.000 1.089) 3.077 1.770 ( -0.670 0.000 0.115) 0.680 1.784 ( 0.909 0.000 0.449) 1.014 1.835 ( -2.129 0.000 0.998) 2.351 1.843 ( -2.613 0.000 0.740) 2.715 1.858 ( 2.158 0.000 0.427) 2.200 1.876 ( -1.584 0.000 -0.518) 1.666 1.919 ( -5.400 0.000 -5.457) 7.677 1.934 ( 0.298 0.000 1.166) 1.204 1.961 ( -2.090 0.000 -2.268) 3.084 1.967 ( 1.564 0.000 -2.914) 3.307 2.009 ( 1.110 0.000 1.380) 1.771 2.024 ( 0.016 0.000 -1.504) 1.504 2.053 ( 2.009 0.000 0.750) 2.145 2.077 ( -0.531 0.000 -1.072) 1.197 2.084 ( 0.036 0.000 -1.737) 1.738 2.097 ( 1.548 0.000 -2.681) 3.096 2.108 ( -0.054 0.000 0.631) 0.634 2.186 ( -5.380 0.000 0.459) 5.400 2.240 ( 2.147 0.000 -0.765) 2.279 2.261 ( 0.906 0.000 -0.259) 0.943 2.280 ( 2.935 0.000 -0.810) 3.044 2.299 ( -0.519 0.000 -0.191) 0.553 2.315 ( -2.888 0.000 2.233) 3.650 2.345 ( 0.499 0.000 -2.905) 2.948 2.375 ( 0.601 0.000 0.286) 0.666 2.389 ( -0.550 0.000 3.419) 3.463 2.420 ( 1.373 0.000 -0.671) 1.528 2.442 ( -0.361 0.000 -3.356) 3.375 2.469 ( -0.416 0.000 0.362) 0.552 2.470 ( 0.064 0.000 0.863) 0.865 2.499 ( -0.618 0.000 -1.371) 1.504 2.534 ( -1.898 0.000 -0.049) 1.899 2.557 ( -0.515 0.000 -2.322) 2.378 2.576 ( -2.910 0.000 0.452) 2.945 2.595 ( -2.065 0.000 1.850) 2.772 2.657 ( -1.741 0.000 1.999) 2.651 2.675 ( 1.241 0.000 -0.248) 1.266 2.702 ( -0.946 0.000 0.455) 1.050 2.727 ( 3.821 0.000 3.147) 4.950 2.756 ( 1.364 0.000 -2.369) 2.734 2.773 ( 1.245 0.000 -2.758) 3.026 2.816 ( 3.423 0.000 6.200) 7.082 2.827 ( -1.887 0.000 -0.614) 1.985 2.858 ( -0.367 0.000 0.327) 0.491 2.861 ( -1.953 0.000 -2.206) 2.946 2.874 ( -1.965 0.000 1.746) 2.628 2.892 ( -0.601 0.000 1.724) 1.826 3.039 ( 0.563 0.000 2.012) 2.090 3.047 ( 1.684 0.000 1.502) 2.256 3.149 ( 2.141 0.000 -1.283) 2.496 3.153 ( 1.192 0.000 -0.048) 1.193 3.243 ( 1.141 0.000 -0.319) 1.185 3.260 ( 0.025 0.000 -0.301) 0.302 3.280 ( 0.530 0.000 4.539) 4.570 3.322 ( -0.367 0.000 -6.272) 6.282 3.329 ( -1.885 0.000 -1.721) 2.552 3.337 ( 1.161 0.000 0.993) 1.527 3.355 ( 5.487 0.000 -2.077) 5.867 3.461 ( -0.996 0.000 -0.898) 1.341 3.545 ( 1.749 0.000 -0.705) 1.886 3.692 ( 2.461 0.000 -2.530) 3.530 3.743 ( 0.375 0.000 -0.789) 0.874 3.764 ( 0.692 0.000 -0.154) 0.709 3.882 ( -6.588 0.000 6.084) 8.967 4.056 ( -5.622 0.000 2.185) 6.032 ======================= Grid point 3 (4/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 0.000 0.000 0.000) 0.000 0.646 ( -0.000 0.000 -0.000) 0.000 0.654 ( -0.000 0.000 0.000) 0.000 0.677 ( 0.000 0.000 -0.000) 0.000 0.718 ( -0.000 0.000 0.000) 0.000 0.752 ( 0.000 0.000 -0.000) 0.000 0.766 ( 0.000 0.000 0.000) 0.000 0.807 ( 0.000 0.000 -0.000) 0.000 0.825 ( 0.000 0.000 0.000) 0.000 0.885 ( 0.000 0.000 0.000) 0.000 0.944 ( 0.000 0.000 -0.000) 0.000 1.019 ( 0.000 0.000 0.000) 0.000 1.043 ( 0.000 0.000 0.000) 0.000 1.093 ( -0.000 0.000 0.000) 0.000 1.113 ( 0.000 0.000 0.000) 0.000 1.147 ( 0.000 0.000 0.000) 0.000 1.169 ( 0.000 0.000 -0.000) 0.000 1.212 ( -0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.278 ( 0.000 0.000 0.000) 0.000 1.329 ( 0.000 0.000 -0.000) 0.000 1.363 ( 0.000 0.000 0.000) 0.000 1.421 ( 0.000 0.000 0.000) 0.000 1.424 ( -0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.436 ( -0.000 0.000 -0.000) 0.000 1.503 ( 0.000 0.000 -0.000) 0.000 1.529 ( 0.000 0.000 0.000) 0.000 1.535 ( -0.000 0.000 -0.000) 0.000 1.544 ( -0.000 0.000 0.000) 0.000 1.546 ( 0.000 0.000 0.000) 0.000 1.575 ( -0.000 0.000 -0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 1.586 ( 0.000 0.000 -0.000) 0.000 1.611 ( 0.000 0.000 -0.000) 0.000 1.614 ( -0.000 0.000 0.000) 0.000 1.627 ( -0.000 0.000 0.000) 0.000 1.651 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 1.676 ( 0.000 0.000 0.000) 0.000 1.703 ( -0.000 0.000 -0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.732 ( 0.000 0.000 0.000) 0.000 1.755 ( 0.000 0.000 0.000) 0.000 1.815 ( 0.000 0.000 0.000) 0.000 1.827 ( 0.000 0.000 0.000) 0.000 1.829 ( 0.000 0.000 -0.000) 0.000 1.865 ( 0.000 0.000 0.000) 0.000 1.881 ( 0.000 0.000 -0.000) 0.000 1.946 ( 0.000 0.000 0.000) 0.000 1.953 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 2.039 ( 0.000 0.000 0.000) 0.000 2.046 ( 0.000 0.000 0.000) 0.000 2.069 ( 0.000 0.000 0.000) 0.000 2.087 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.104 ( 0.000 0.000 0.000) 0.000 2.159 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.273 ( -0.000 0.000 0.000) 0.000 2.280 ( 0.000 0.000 -0.000) 0.000 2.304 ( 0.000 0.000 0.000) 0.000 2.331 ( 0.000 0.000 -0.000) 0.000 2.332 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.398 ( -0.000 0.000 -0.000) 0.000 2.399 ( 0.000 0.000 0.000) 0.000 2.421 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.464 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.533 ( 0.000 0.000 0.000) 0.000 2.533 ( -0.000 0.000 -0.000) 0.000 2.557 ( 0.000 0.000 -0.000) 0.000 2.602 ( 0.000 0.000 0.000) 0.000 2.646 ( 0.000 0.000 0.000) 0.000 2.681 ( 0.000 0.000 0.000) 0.000 2.700 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.770 ( 0.000 0.000 0.000) 0.000 2.791 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 2.805 ( 0.000 0.000 0.000) 0.000 2.851 ( 0.000 0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 2.877 ( 0.000 0.000 -0.000) 0.000 2.944 ( 0.000 0.000 -0.000) 0.000 3.055 ( 0.000 0.000 0.000) 0.000 3.073 ( 0.000 0.000 0.000) 0.000 3.161 ( 0.000 0.000 -0.000) 0.000 3.161 ( 0.000 0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 -0.000) 0.000 3.274 ( 0.000 0.000 0.000) 0.000 3.287 ( 0.000 0.000 0.000) 0.000 3.303 ( 0.000 0.000 0.000) 0.000 3.354 ( 0.000 0.000 0.000) 0.000 3.398 ( 0.000 0.000 -0.000) 0.000 3.455 ( 0.000 0.000 0.000) 0.000 3.548 ( 0.000 0.000 0.000) 0.000 3.710 ( 0.000 0.000 -0.000) 0.000 3.725 ( -0.000 0.000 0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 3.864 ( 0.000 0.000 0.000) 0.000 4.003 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 7 (5/40) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.211 ( 0.000 10.850 0.000) 10.850 0.268 ( 0.000 13.710 0.000) 13.710 0.402 ( 0.000 21.330 0.000) 21.330 0.443 ( 0.000 1.023 0.000) 1.023 0.563 ( 0.000 -1.206 0.000) 1.206 0.755 ( 0.000 3.490 0.000) 3.490 0.777 ( 0.000 4.209 0.000) 4.209 0.808 ( 0.000 3.302 0.000) 3.302 0.908 ( 0.000 -3.576 0.000) 3.576 0.917 ( 0.000 -4.022 0.000) 4.022 0.979 ( 0.000 -1.546 0.000) 1.546 1.019 ( 0.000 -1.161 0.000) 1.161 1.101 ( 0.000 -1.997 0.000) 1.997 1.116 ( 0.000 -2.005 0.000) 2.005 1.153 ( 0.000 -1.528 0.000) 1.528 1.182 ( 0.000 -2.123 0.000) 2.123 1.243 ( 0.000 0.538 0.000) 0.538 1.274 ( 0.000 -2.087 0.000) 2.087 1.279 ( 0.000 -2.863 0.000) 2.863 1.298 ( 0.000 -5.854 0.000) 5.854 1.300 ( 0.000 -0.305 0.000) 0.305 1.319 ( 0.000 -3.142 0.000) 3.142 1.339 ( 0.000 -4.125 0.000) 4.125 1.363 ( 0.000 -2.612 0.000) 2.612 1.395 ( 0.000 1.604 0.000) 1.604 1.404 ( 0.000 3.420 0.000) 3.420 1.406 ( 0.000 -0.941 0.000) 0.941 1.471 ( 0.000 2.288 0.000) 2.288 1.511 ( 0.000 -2.592 0.000) 2.592 1.538 ( 0.000 -4.256 0.000) 4.256 1.542 ( 0.000 2.512 0.000) 2.512 1.570 ( 0.000 -0.441 0.000) 0.441 1.595 ( 0.000 0.013 0.000) 0.013 1.612 ( 0.000 -2.181 0.000) 2.181 1.645 ( 0.000 0.566 0.000) 0.566 1.648 ( 0.000 -1.054 0.000) 1.054 1.656 ( 0.000 0.475 0.000) 0.475 1.677 ( 0.000 0.393 0.000) 0.393 1.696 ( 0.000 0.167 0.000) 0.167 1.711 ( 0.000 -0.259 0.000) 0.259 1.733 ( 0.000 2.934 0.000) 2.934 1.750 ( 0.000 2.117 0.000) 2.117 1.756 ( 0.000 1.828 0.000) 1.828 1.781 ( 0.000 -0.962 0.000) 0.962 1.830 ( 0.000 -4.047 0.000) 4.047 1.833 ( 0.000 -0.140 0.000) 0.140 1.844 ( 0.000 1.754 0.000) 1.754 1.857 ( 0.000 1.396 0.000) 1.396 1.891 ( 0.000 2.055 0.000) 2.055 1.920 ( 0.000 3.373 0.000) 3.373 1.930 ( 0.000 1.166 0.000) 1.166 1.956 ( 0.000 -2.870 0.000) 2.870 1.960 ( 0.000 -2.018 0.000) 2.018 2.028 ( 0.000 2.260 0.000) 2.260 2.055 ( 0.000 0.378 0.000) 0.378 2.090 ( 0.000 -2.654 0.000) 2.654 2.096 ( 0.000 -0.946 0.000) 0.946 2.129 ( 0.000 0.544 0.000) 0.544 2.162 ( 0.000 0.223 0.000) 0.223 2.167 ( 0.000 2.098 0.000) 2.098 2.177 ( 0.000 1.822 0.000) 1.822 2.210 ( 0.000 -2.146 0.000) 2.146 2.222 ( 0.000 -4.718 0.000) 4.718 2.232 ( 0.000 -2.800 0.000) 2.800 2.252 ( 0.000 1.252 0.000) 1.252 2.349 ( 0.000 1.453 0.000) 1.453 2.368 ( 0.000 1.201 0.000) 1.201 2.369 ( 0.000 1.361 0.000) 1.361 2.412 ( 0.000 0.797 0.000) 0.797 2.434 ( 0.000 3.400 0.000) 3.400 2.443 ( 0.000 -2.187 0.000) 2.187 2.488 ( 0.000 -2.298 0.000) 2.298 2.509 ( 0.000 -1.156 0.000) 1.156 2.518 ( 0.000 -0.789 0.000) 0.789 2.539 ( 0.000 0.461 0.000) 0.461 2.574 ( 0.000 -0.276 0.000) 0.276 2.617 ( 0.000 3.644 0.000) 3.644 2.630 ( 0.000 -0.531 0.000) 0.531 2.667 ( 0.000 -2.823 0.000) 2.823 2.675 ( 0.000 -2.342 0.000) 2.342 2.691 ( 0.000 3.116 0.000) 3.116 2.702 ( 0.000 0.289 0.000) 0.289 2.756 ( 0.000 2.132 0.000) 2.132 2.766 ( 0.000 3.912 0.000) 3.912 2.772 ( 0.000 -1.024 0.000) 1.024 2.821 ( 0.000 -1.586 0.000) 1.586 2.864 ( 0.000 -1.996 0.000) 1.996 2.902 ( 0.000 -1.889 0.000) 1.889 2.931 ( 0.000 1.130 0.000) 1.130 2.975 ( 0.000 -0.187 0.000) 0.187 2.981 ( 0.000 2.075 0.000) 2.075 2.996 ( 0.000 0.299 0.000) 0.299 3.039 ( 0.000 1.527 0.000) 1.527 3.126 ( 0.000 0.824 0.000) 0.824 3.139 ( 0.000 -1.018 0.000) 1.018 3.196 ( 0.000 -0.539 0.000) 0.539 3.250 ( 0.000 1.281 0.000) 1.281 3.252 ( 0.000 -1.389 0.000) 1.389 3.280 ( 0.000 -0.763 0.000) 0.763 3.308 ( 0.000 0.476 0.000) 0.476 3.416 ( 0.000 -0.108 0.000) 0.108 3.457 ( 0.000 2.837 0.000) 2.837 3.541 ( 0.000 -0.956 0.000) 0.956 3.707 ( 0.000 -0.517 0.000) 0.517 3.732 ( 0.000 0.739 0.000) 0.739 3.847 ( 0.000 -1.749 0.000) 1.749 3.884 ( 0.000 1.886 0.000) 1.886 4.142 ( 0.000 -3.643 0.000) 3.643 ======================= Grid point 8 (6/40) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.323 ( 8.163 6.348 5.182) 11.567 0.347 ( 9.256 9.243 1.723) 13.194 0.471 ( 3.762 0.528 1.460) 4.070 0.575 ( 4.588 8.092 3.431) 9.915 0.625 ( 10.687 4.496 0.555) 11.607 0.708 ( 3.302 3.250 -4.665) 6.575 0.754 ( 1.134 1.468 -7.187) 7.422 0.879 ( -0.459 -1.550 1.366) 2.116 0.913 ( 3.592 -0.958 3.970) 5.439 0.944 ( 2.699 -2.376 0.562) 3.639 0.989 ( 1.238 -1.142 -1.576) 2.307 1.048 ( -2.503 -3.020 1.967) 4.388 1.075 ( -1.250 -0.464 -1.430) 1.955 1.109 ( -5.605 -1.383 2.672) 6.362 1.147 ( 0.040 -0.233 2.033) 2.047 1.168 ( -0.252 -0.665 1.390) 1.561 1.194 ( -1.185 -2.426 -0.199) 2.707 1.213 ( -4.149 -1.207 2.532) 5.009 1.233 ( -3.182 -0.636 -1.841) 3.731 1.295 ( -3.475 -1.540 -1.324) 4.025 1.304 ( 0.461 -3.988 -1.241) 4.202 1.337 ( 1.879 -1.486 1.962) 3.097 1.344 ( 0.306 -0.546 1.174) 1.330 1.385 ( -0.606 0.897 1.592) 1.925 1.394 ( -2.321 1.664 0.548) 2.908 1.419 ( -0.231 1.854 -4.009) 4.423 1.448 ( 1.027 -0.933 0.529) 1.485 1.461 ( 2.042 -0.613 -0.684) 2.239 1.487 ( -2.611 -0.155 2.368) 3.528 1.531 ( 1.666 -1.030 -0.389) 1.997 1.553 ( 0.372 -0.200 -1.133) 1.209 1.559 ( 1.470 -3.789 -0.750) 4.133 1.577 ( -0.511 -2.954 -1.560) 3.380 1.585 ( -2.473 -0.488 -0.826) 2.652 1.611 ( 0.787 -2.403 -1.005) 2.721 1.628 ( -0.978 0.530 -2.617) 2.843 1.632 ( -0.848 0.129 0.751) 1.140 1.670 ( 0.728 0.875 -0.250) 1.165 1.691 ( -0.472 0.566 -1.558) 1.723 1.704 ( 0.592 0.239 -2.530) 2.609 1.720 ( -1.210 2.025 0.076) 2.360 1.744 ( -1.392 0.623 2.165) 2.648 1.767 ( 0.805 -0.439 1.379) 1.656 1.796 ( -2.482 2.379 -0.212) 3.445 1.810 ( -0.984 2.704 -0.822) 2.993 1.835 ( -0.385 1.395 -2.260) 2.684 1.858 ( -0.827 -1.339 -1.276) 2.026 1.886 ( 2.402 -0.508 0.469) 2.500 1.901 ( 0.651 -0.431 2.725) 2.835 1.921 ( 1.296 0.076 -0.856) 1.555 1.930 ( 1.405 0.429 1.893) 2.396 1.958 ( 1.484 -1.081 -0.142) 1.841 1.992 ( 0.332 -1.556 0.544) 1.681 2.011 ( -0.819 -0.410 -1.822) 2.039 2.037 ( -0.105 -1.401 -4.180) 4.410 2.055 ( -2.111 1.883 -0.299) 2.845 2.066 ( -3.593 0.160 -0.051) 3.597 2.103 ( -0.183 2.088 -0.613) 2.184 2.121 ( -0.404 1.392 -0.273) 1.475 2.157 ( -2.022 0.511 0.888) 2.266 2.204 ( -1.177 -1.403 1.264) 2.225 2.224 ( 0.828 -1.623 1.667) 2.470 2.246 ( 1.152 -0.927 0.760) 1.663 2.265 ( 2.124 0.873 2.619) 3.483 2.304 ( -3.157 -0.857 1.508) 3.603 2.322 ( 2.785 -2.897 0.470) 4.046 2.330 ( -0.312 3.276 -2.413) 4.080 2.381 ( -0.148 -0.008 -0.409) 0.435 2.423 ( -2.836 2.911 -0.633) 4.113 2.425 ( -0.073 1.799 -0.325) 1.830 2.429 ( 2.165 -0.205 -0.337) 2.201 2.476 ( -0.609 -0.123 -1.486) 1.610 2.506 ( -1.123 0.029 -0.761) 1.357 2.531 ( 0.016 -0.990 0.538) 1.126 2.555 ( 2.704 -1.387 -1.768) 3.516 2.569 ( -0.696 0.485 -0.702) 1.101 2.603 ( -2.057 0.279 1.011) 2.309 2.632 ( 2.374 0.904 -1.190) 2.805 2.653 ( -2.759 -0.789 0.991) 3.036 2.659 ( -1.718 -0.802 2.824) 3.402 2.679 ( -1.609 0.378 0.199) 1.665 2.697 ( 1.177 1.090 -2.880) 3.296 2.739 ( -0.263 -0.957 -0.182) 1.009 2.762 ( 0.591 -1.589 -2.171) 2.755 2.809 ( 0.610 3.347 3.678) 5.010 2.825 ( -1.014 -1.381 1.428) 2.231 2.866 ( -1.195 -1.144 1.945) 2.554 2.869 ( -0.773 0.213 -1.537) 1.734 2.904 ( -2.779 0.570 2.243) 3.616 2.951 ( -2.074 1.957 -1.760) 3.350 2.974 ( 2.528 -1.432 -0.510) 2.949 3.021 ( -0.128 0.981 2.042) 2.269 3.100 ( 5.521 -0.743 -1.801) 5.854 3.134 ( 1.003 0.399 0.210) 1.100 3.167 ( 2.175 -0.497 2.607) 3.432 3.220 ( 2.717 -0.387 -0.783) 2.854 3.261 ( 1.117 0.201 -0.918) 1.460 3.284 ( 1.746 -0.934 -0.617) 2.075 3.289 ( 0.885 -1.079 1.214) 1.850 3.380 ( 2.449 1.360 2.063) 3.479 3.400 ( -0.617 0.406 -1.372) 1.558 3.481 ( 2.288 -0.221 0.554) 2.364 3.506 ( -1.431 -1.064 -2.295) 2.906 3.717 ( 2.720 1.764 -5.852) 6.691 3.723 ( 1.453 -0.517 0.209) 1.556 3.792 ( -2.054 -0.055 -1.715) 2.677 3.918 ( -5.905 -0.181 8.682) 10.502 4.096 ( -4.318 -1.409 1.171) 4.691 ======================= Grid point 9 (7/40) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 6.438 5.678 4.239) 9.573 0.535 ( 9.960 3.992 2.879) 11.110 0.595 ( 8.001 0.416 4.246) 9.068 0.624 ( 4.465 2.459 -1.176) 5.231 0.665 ( 4.202 0.096 -6.799) 7.994 0.737 ( 4.951 2.044 -5.088) 7.387 0.784 ( -3.111 0.318 0.756) 3.217 0.895 ( 0.796 2.476 0.648) 2.680 0.918 ( -7.771 -0.941 -1.259) 7.928 0.948 ( -2.403 0.251 -2.205) 3.271 0.994 ( 1.837 -1.707 -0.032) 2.508 1.024 ( 1.802 -0.399 0.867) 2.040 1.049 ( 0.000 0.060 -0.120) 0.134 1.096 ( -1.104 0.299 1.266) 1.706 1.124 ( -7.227 0.413 0.446) 7.252 1.136 ( -1.559 -0.525 2.534) 3.021 1.194 ( 0.171 0.536 2.552) 2.614 1.230 ( 1.959 2.898 2.007) 4.033 1.250 ( -1.369 -1.932 0.974) 2.560 1.266 ( 1.798 -0.834 -3.680) 4.180 1.284 ( 0.934 -2.482 1.491) 3.042 1.323 ( -1.425 -0.606 2.978) 3.356 1.345 ( -0.560 -0.114 0.395) 0.695 1.378 ( 0.201 -3.185 1.937) 3.733 1.395 ( -0.665 0.021 1.563) 1.698 1.436 ( 2.145 -2.933 1.170) 3.818 1.460 ( 0.924 -1.183 -1.939) 2.452 1.468 ( 0.811 -0.085 1.552) 1.753 1.480 ( 1.973 0.414 0.535) 2.086 1.519 ( -3.488 -1.977 1.173) 4.177 1.538 ( 0.695 -0.377 -1.412) 1.618 1.560 ( 1.144 -0.122 -3.667) 3.843 1.576 ( -0.378 -2.203 -2.440) 3.309 1.587 ( 0.669 -1.114 0.498) 1.392 1.604 ( 2.636 -2.189 0.124) 3.429 1.624 ( -1.090 -1.988 2.280) 3.215 1.651 ( -0.522 -0.320 -0.054) 0.615 1.662 ( 3.982 3.288 -4.993) 7.183 1.672 ( -1.103 -0.952 -0.104) 1.461 1.697 ( -0.744 0.034 -0.479) 0.885 1.702 ( -0.648 -1.352 0.441) 1.563 1.734 ( -1.596 0.370 -0.436) 1.696 1.740 ( -4.629 -0.973 -0.940) 4.823 1.770 ( -1.211 0.977 -1.260) 2.002 1.794 ( 1.049 1.962 -0.035) 2.225 1.814 ( -0.067 0.246 2.905) 2.916 1.854 ( -0.150 -2.274 1.096) 2.528 1.857 ( -5.315 2.960 1.282) 6.217 1.902 ( -1.471 -0.037 -2.031) 2.508 1.904 ( -1.912 -1.287 -0.857) 2.459 1.963 ( 0.274 2.902 0.409) 2.943 1.967 ( -0.865 1.114 -0.839) 1.641 1.992 ( 1.612 -1.535 -1.432) 2.647 1.998 ( 3.267 1.948 -1.586) 4.121 2.036 ( -0.582 -3.191 1.599) 3.617 2.041 ( 1.354 -0.477 1.061) 1.785 2.051 ( 0.189 -0.083 -0.677) 0.708 2.084 ( -0.785 2.162 -0.840) 2.449 2.110 ( -0.483 2.182 -0.229) 2.246 2.119 ( -2.037 2.732 -3.076) 4.591 2.198 ( -0.925 -1.246 -0.571) 1.654 2.232 ( -1.513 0.535 -0.187) 1.616 2.263 ( -0.064 -0.551 -0.845) 1.011 2.272 ( 2.028 -1.512 -0.956) 2.704 2.290 ( -0.753 -0.163 2.398) 2.519 2.315 ( -0.637 0.522 2.771) 2.891 2.347 ( 1.218 -2.015 -2.289) 3.284 2.353 ( -0.742 0.580 -0.980) 1.359 2.411 ( 0.220 -0.447 -0.598) 0.778 2.435 ( -0.570 3.208 -1.746) 3.696 2.463 ( -1.118 1.458 1.342) 2.275 2.479 ( 2.173 0.505 0.775) 2.362 2.485 ( 1.746 1.672 -0.023) 2.418 2.509 ( -1.281 1.003 -1.800) 2.426 2.534 ( -1.544 -0.855 -0.016) 1.765 2.553 ( -1.006 -0.077 -0.906) 1.356 2.572 ( -3.603 -0.305 0.485) 3.648 2.597 ( -1.512 0.244 1.680) 2.273 2.653 ( -0.472 -0.741 0.223) 0.907 2.666 ( -0.136 -2.500 1.813) 3.092 2.682 ( 0.791 0.030 -1.444) 1.647 2.728 ( 1.620 0.228 0.885) 1.861 2.748 ( 1.701 -0.308 -2.061) 2.690 2.764 ( 1.903 -0.169 1.277) 2.299 2.820 ( 0.482 -1.207 0.340) 1.343 2.837 ( -1.502 0.763 0.239) 1.701 2.858 ( -2.440 0.176 2.387) 3.418 2.877 ( 1.227 1.886 1.170) 2.535 2.892 ( -0.917 -0.436 1.112) 1.506 2.903 ( -0.928 1.777 0.644) 2.106 3.015 ( 0.945 -1.456 0.765) 1.897 3.045 ( 1.083 0.079 1.527) 1.873 3.149 ( 2.314 0.321 -0.257) 2.350 3.155 ( 1.327 0.216 -0.057) 1.346 3.240 ( 0.849 -1.254 2.306) 2.758 3.255 ( 0.593 -0.283 -0.574) 0.872 3.265 ( 2.213 -0.258 2.284) 3.190 3.293 ( 1.180 -1.163 -2.161) 2.723 3.328 ( 0.629 -0.783 -0.058) 1.006 3.336 ( -1.245 0.784 -4.064) 4.322 3.374 ( -0.489 1.260 -3.301) 3.567 3.501 ( 0.712 1.979 1.378) 2.514 3.520 ( 2.091 -1.976 -1.329) 3.169 3.687 ( 0.703 -1.953 -4.811) 5.240 3.744 ( 0.551 2.177 1.690) 2.811 3.790 ( 2.623 1.635 0.171) 3.096 3.894 ( -5.046 1.113 4.429) 6.806 4.036 ( -5.434 -2.160 1.094) 5.949 ======================= Grid point 10 (8/40) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 0.000 5.392 0.000) 5.392 0.661 ( 0.000 -1.142 0.000) 1.142 0.669 ( -0.000 2.923 -0.000) 2.923 0.703 ( 0.000 -2.039 0.000) 2.039 0.719 ( -0.000 5.497 -0.000) 5.497 0.760 ( 6.630 1.876 -3.666) 7.805 0.760 ( -6.630 1.877 3.666) 7.805 0.811 ( 0.000 0.543 -0.000) 0.543 0.824 ( -0.000 1.297 0.000) 1.297 0.883 ( 0.000 0.884 0.000) 0.884 1.015 ( -0.000 -0.980 -0.000) 0.980 1.026 ( 0.000 0.443 0.000) 0.443 1.043 ( -0.000 0.621 0.000) 0.621 1.081 ( -0.000 -3.839 -0.000) 3.839 1.102 ( 0.000 5.197 0.000) 5.197 1.132 ( 0.000 1.564 0.000) 1.564 1.207 ( 0.000 0.206 0.000) 0.206 1.219 ( 0.000 -4.098 0.000) 4.098 1.249 ( -0.000 -3.033 -0.000) 3.033 1.256 ( 0.000 3.852 0.000) 3.852 1.317 ( 0.000 -1.489 0.000) 1.489 1.360 ( 0.000 -0.587 -0.000) 0.587 1.374 ( 0.000 -4.566 -0.000) 4.566 1.393 ( 0.000 -2.538 0.000) 2.538 1.435 ( 0.000 -4.354 0.000) 4.354 1.436 ( -0.000 0.169 -0.000) 0.169 1.472 ( 0.000 -2.589 -0.000) 2.589 1.491 ( -0.000 -4.719 0.000) 4.719 1.504 ( -0.000 -0.725 0.000) 0.725 1.513 ( 0.000 -2.037 -0.000) 2.037 1.526 ( 0.000 -0.396 0.000) 0.396 1.554 ( -0.000 2.112 -0.000) 2.112 1.583 ( -0.000 0.041 -0.000) 0.041 1.589 ( 0.000 0.285 0.000) 0.285 1.600 ( -0.000 -2.308 0.000) 2.308 1.623 ( 0.000 -0.526 0.000) 0.526 1.645 ( 0.000 -1.134 -0.000) 1.134 1.655 ( -0.000 0.385 0.000) 0.385 1.669 ( -0.000 1.027 0.000) 1.027 1.680 ( 0.000 0.704 0.000) 0.704 1.685 ( 0.000 -3.577 0.000) 3.577 1.710 ( 0.000 1.503 -0.000) 1.503 1.714 ( -0.000 2.779 0.000) 2.779 1.757 ( 0.000 0.564 0.000) 0.564 1.780 ( 0.000 -0.121 0.000) 0.121 1.811 ( 0.000 0.840 0.000) 0.840 1.818 ( -0.000 1.623 0.000) 1.623 1.856 ( 0.000 -0.050 -0.000) 0.050 1.868 ( 0.000 0.774 -0.000) 0.774 1.913 ( -0.000 -1.846 0.000) 1.846 1.952 ( 0.000 1.071 0.000) 1.071 1.969 ( 0.000 2.103 0.000) 2.103 1.998 ( -0.000 1.724 0.000) 1.724 2.019 ( 0.000 3.455 -0.000) 3.455 2.033 ( -0.000 -0.373 -0.000) 0.373 2.053 ( 0.000 -0.649 0.000) 0.649 2.068 ( 0.000 0.173 -0.000) 0.173 2.070 ( -0.000 0.251 0.000) 0.251 2.078 ( -0.000 1.013 0.000) 1.013 2.092 ( 0.000 1.142 -0.000) 1.142 2.179 ( 0.000 0.571 -0.000) 0.571 2.238 ( 0.000 -2.462 -0.000) 2.462 2.265 ( -0.000 -1.737 -0.000) 1.737 2.286 ( -0.000 3.216 0.000) 3.216 2.298 ( 0.000 -3.337 -0.000) 3.337 2.312 ( -0.000 0.245 -0.000) 0.245 2.334 ( -0.000 -0.137 0.000) 0.137 2.355 ( 0.000 -1.639 0.000) 1.639 2.413 ( 0.000 0.377 -0.000) 0.377 2.429 ( -0.000 1.316 0.000) 1.316 2.429 ( 0.000 3.448 -0.000) 3.448 2.454 ( 0.000 1.051 0.000) 1.051 2.508 ( 0.000 -0.449 0.000) 0.449 2.522 ( 0.000 -1.341 -0.000) 1.341 2.536 ( 0.000 1.205 0.000) 1.205 2.540 ( -0.000 3.393 -0.000) 3.393 2.547 ( -0.000 -0.425 0.000) 0.425 2.599 ( -0.000 -0.495 0.000) 0.495 2.652 ( 0.000 -1.386 -0.000) 1.386 2.667 ( 0.000 1.893 0.000) 1.893 2.690 ( 0.000 -4.260 0.000) 4.260 2.730 ( 0.000 1.191 0.000) 1.191 2.759 ( -0.000 -0.499 -0.000) 0.499 2.782 ( 0.000 -0.404 0.000) 0.404 2.819 ( 0.000 0.339 -0.000) 0.339 2.825 ( 0.000 0.903 0.000) 0.903 2.852 ( 0.000 1.013 -0.000) 1.013 2.877 ( -0.000 0.178 0.000) 0.178 2.905 ( -0.000 0.834 0.000) 0.834 2.940 ( -0.000 -0.713 -0.000) 0.713 3.023 ( 0.000 -2.245 -0.000) 2.245 3.067 ( 0.000 -0.018 0.000) 0.018 3.162 ( 0.000 0.105 0.000) 0.105 3.172 ( 0.000 0.923 -0.000) 0.923 3.237 ( 0.000 -0.399 0.000) 0.399 3.248 ( 0.000 -0.471 0.000) 0.471 3.276 ( 0.000 0.305 -0.000) 0.305 3.291 ( 0.000 -1.885 0.000) 1.885 3.312 ( 0.000 0.577 -0.000) 0.577 3.347 ( 0.000 0.678 -0.000) 0.678 3.356 ( 0.000 0.082 0.000) 0.082 3.519 ( -0.000 3.251 0.000) 3.251 3.521 ( 0.000 -2.223 -0.000) 2.223 3.660 ( -0.000 -3.988 -0.000) 3.988 3.768 ( -0.000 3.821 0.000) 3.821 3.826 ( -0.000 1.654 0.000) 1.654 3.880 ( 0.000 1.693 -0.000) 1.693 3.977 ( 0.000 -2.502 0.000) 2.502 ======================= Grid point 14 (9/40) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( 0.000 4.284 0.000) 4.284 0.451 ( 0.000 -0.575 0.000) 0.575 0.484 ( 0.000 10.237 0.000) 10.237 0.612 ( 0.000 7.620 0.000) 7.620 0.744 ( 0.000 9.460 0.000) 9.460 0.808 ( 0.000 -3.838 0.000) 3.838 0.841 ( 0.000 1.870 0.000) 1.870 0.847 ( 0.000 5.850 0.000) 5.850 0.861 ( 0.000 1.541 0.000) 1.541 0.894 ( 0.000 3.634 0.000) 3.634 0.960 ( 0.000 0.866 0.000) 0.866 0.999 ( 0.000 -0.031 0.000) 0.031 1.081 ( 0.000 -2.064 0.000) 2.064 1.084 ( 0.000 0.124 0.000) 0.124 1.102 ( 0.000 -4.214 0.000) 4.214 1.110 ( 0.000 -4.437 0.000) 4.437 1.185 ( 0.000 -5.330 0.000) 5.330 1.218 ( 0.000 -3.487 0.000) 3.487 1.223 ( 0.000 -4.189 0.000) 4.189 1.242 ( 0.000 -4.249 0.000) 4.249 1.253 ( 0.000 0.147 0.000) 0.147 1.268 ( 0.000 -2.294 0.000) 2.294 1.315 ( 0.000 -1.004 0.000) 1.004 1.340 ( 0.000 3.355 0.000) 3.355 1.364 ( 0.000 -2.158 0.000) 2.158 1.394 ( 0.000 -1.770 0.000) 1.770 1.460 ( 0.000 -2.299 0.000) 2.299 1.462 ( 0.000 0.520 0.000) 0.520 1.496 ( 0.000 0.943 0.000) 0.943 1.527 ( 0.000 1.894 0.000) 1.894 1.548 ( 0.000 -1.563 0.000) 1.563 1.555 ( 0.000 -2.312 0.000) 2.312 1.565 ( 0.000 -1.248 0.000) 1.248 1.585 ( 0.000 -0.716 0.000) 0.716 1.633 ( 0.000 -1.636 0.000) 1.636 1.643 ( 0.000 -1.066 0.000) 1.066 1.654 ( 0.000 -7.868 0.000) 7.868 1.658 ( 0.000 -2.359 0.000) 2.359 1.701 ( 0.000 2.184 0.000) 2.184 1.702 ( 0.000 3.591 0.000) 3.591 1.729 ( 0.000 -0.178 0.000) 0.178 1.776 ( 0.000 -1.485 0.000) 1.485 1.792 ( 0.000 1.710 0.000) 1.710 1.798 ( 0.000 2.149 0.000) 2.149 1.811 ( 0.000 2.252 0.000) 2.252 1.845 ( 0.000 1.616 0.000) 1.616 1.865 ( 0.000 -0.003 0.000) 0.003 1.883 ( 0.000 0.500 0.000) 0.500 1.898 ( 0.000 -0.777 0.000) 0.777 1.901 ( 0.000 2.307 0.000) 2.307 1.946 ( 0.000 1.295 0.000) 1.295 1.972 ( 0.000 2.659 0.000) 2.659 1.986 ( 0.000 -0.739 0.000) 0.739 2.014 ( 0.000 -1.618 0.000) 1.618 2.053 ( 0.000 -3.595 0.000) 3.595 2.078 ( 0.000 -0.711 0.000) 0.711 2.080 ( 0.000 0.229 0.000) 0.229 2.149 ( 0.000 3.591 0.000) 3.591 2.157 ( 0.000 0.721 0.000) 0.721 2.167 ( 0.000 -1.046 0.000) 1.046 2.169 ( 0.000 -1.548 0.000) 1.548 2.181 ( 0.000 0.219 0.000) 0.219 2.225 ( 0.000 2.821 0.000) 2.821 2.268 ( 0.000 3.547 0.000) 3.547 2.284 ( 0.000 3.045 0.000) 3.045 2.358 ( 0.000 -1.025 0.000) 1.025 2.358 ( 0.000 -3.427 0.000) 3.427 2.370 ( 0.000 -1.654 0.000) 1.654 2.423 ( 0.000 3.758 0.000) 3.758 2.445 ( 0.000 0.708 0.000) 0.708 2.450 ( 0.000 -1.717 0.000) 1.717 2.475 ( 0.000 -0.407 0.000) 0.407 2.490 ( 0.000 1.050 0.000) 1.050 2.493 ( 0.000 -2.225 0.000) 2.225 2.533 ( 0.000 -1.789 0.000) 1.789 2.556 ( 0.000 -1.235 0.000) 1.235 2.609 ( 0.000 -2.705 0.000) 2.705 2.617 ( 0.000 -1.099 0.000) 1.099 2.645 ( 0.000 -0.286 0.000) 0.286 2.673 ( 0.000 1.004 0.000) 1.004 2.707 ( 0.000 1.158 0.000) 1.158 2.738 ( 0.000 0.144 0.000) 0.144 2.759 ( 0.000 -0.203 0.000) 0.203 2.781 ( 0.000 0.177 0.000) 0.177 2.796 ( 0.000 0.700 0.000) 0.700 2.825 ( 0.000 1.332 0.000) 1.332 2.849 ( 0.000 0.249 0.000) 0.249 2.866 ( 0.000 -1.160 0.000) 1.160 2.960 ( 0.000 1.872 0.000) 1.872 2.978 ( 0.000 0.908 0.000) 0.908 2.988 ( 0.000 -0.453 0.000) 0.453 3.029 ( 0.000 1.869 0.000) 1.869 3.075 ( 0.000 2.197 0.000) 2.197 3.113 ( 0.000 -1.522 0.000) 1.522 3.138 ( 0.000 0.284 0.000) 0.284 3.178 ( 0.000 -1.457 0.000) 1.457 3.237 ( 0.000 0.014 0.000) 0.014 3.264 ( 0.000 -0.826 0.000) 0.826 3.284 ( 0.000 2.209 0.000) 2.209 3.321 ( 0.000 0.604 0.000) 0.604 3.414 ( 0.000 0.051 0.000) 0.051 3.476 ( 0.000 -1.946 0.000) 1.946 3.543 ( 0.000 2.434 0.000) 2.434 3.676 ( 0.000 -3.036 0.000) 3.036 3.759 ( 0.000 1.983 0.000) 1.983 3.817 ( 0.000 -1.310 0.000) 1.310 3.927 ( 0.000 2.674 0.000) 2.674 4.062 ( 0.000 -4.644 0.000) 4.644 ======================= Grid point 15 (10/40) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 6.711 4.562 2.079) 8.377 0.490 ( 4.372 2.370 2.122) 5.407 0.526 ( 4.464 8.633 1.200) 9.793 0.669 ( 6.616 5.165 -1.257) 8.487 0.740 ( -1.053 2.616 -2.729) 3.924 0.785 ( -0.856 3.589 -4.468) 5.794 0.832 ( 2.009 -3.260 0.513) 3.863 0.857 ( 3.832 7.672 2.548) 8.946 0.864 ( 0.944 -1.516 -2.532) 3.099 0.944 ( 3.174 1.601 0.528) 3.595 0.974 ( 0.499 0.312 -0.238) 0.635 0.990 ( -2.614 -1.061 0.317) 2.839 1.067 ( 0.133 -4.190 2.272) 4.768 1.085 ( -2.799 -1.381 -0.862) 3.238 1.118 ( 2.133 -0.545 3.498) 4.133 1.143 ( -0.803 -2.272 -0.185) 2.417 1.160 ( -1.347 -2.293 -0.847) 2.791 1.172 ( -0.161 0.675 2.260) 2.364 1.205 ( 0.118 -4.481 0.154) 4.485 1.252 ( 0.374 -2.509 -1.654) 3.028 1.273 ( 1.804 -1.997 4.629) 5.355 1.308 ( -1.798 2.581 2.001) 3.728 1.326 ( -0.302 -0.394 0.919) 1.044 1.363 ( -1.965 -2.265 -0.477) 3.036 1.394 ( 2.361 -3.345 2.116) 4.609 1.434 ( 2.415 -0.469 -0.049) 2.461 1.439 ( -0.554 0.812 2.583) 2.764 1.465 ( -0.177 -3.276 -1.023) 3.436 1.482 ( -0.309 2.547 -0.350) 2.589 1.492 ( -0.715 -2.696 -3.199) 4.244 1.511 ( -2.051 1.020 -0.194) 2.299 1.546 ( -1.659 -1.218 -1.002) 2.290 1.561 ( -1.117 -0.441 0.228) 1.222 1.576 ( 0.690 -0.656 -2.137) 2.340 1.585 ( -0.155 0.386 -1.339) 1.402 1.634 ( -3.111 -1.268 -0.286) 3.372 1.648 ( 0.344 0.664 -0.929) 1.193 1.657 ( -1.872 -1.104 -2.304) 3.167 1.679 ( 1.014 0.769 0.884) 1.549 1.700 ( -0.792 -3.231 0.888) 3.443 1.739 ( 0.045 -3.317 -0.214) 3.324 1.750 ( -3.886 0.325 -2.404) 4.581 1.775 ( 1.002 2.378 -0.046) 2.581 1.801 ( -0.572 -1.271 -0.163) 1.403 1.817 ( -0.951 -2.117 -1.251) 2.636 1.838 ( 1.555 1.728 1.440) 2.734 1.869 ( 1.549 0.550 -2.586) 3.064 1.874 ( -1.749 2.452 -0.610) 3.073 1.902 ( 0.019 1.520 -0.560) 1.620 1.911 ( -1.060 1.144 -0.585) 1.665 1.950 ( 3.901 1.584 0.186) 4.214 1.975 ( 0.899 1.520 0.976) 2.018 1.988 ( -0.117 -1.682 -0.939) 1.930 2.009 ( -0.072 -0.215 -0.031) 0.229 2.027 ( 0.666 -0.718 -2.673) 2.847 2.079 ( -2.678 1.183 -0.469) 2.965 2.082 ( 1.021 0.399 -0.880) 1.406 2.105 ( 1.341 0.586 -0.908) 1.722 2.132 ( -1.313 -1.936 -1.358) 2.705 2.149 ( -0.476 -1.660 -0.089) 1.729 2.198 ( -2.572 2.070 2.013) 3.867 2.222 ( 1.074 2.435 -0.363) 2.686 2.264 ( 0.527 -0.411 -0.384) 0.771 2.271 ( -1.273 1.424 4.644) 5.021 2.304 ( -2.752 0.671 0.499) 2.876 2.320 ( 1.812 2.402 4.638) 5.528 2.375 ( -0.424 -0.144 1.105) 1.192 2.381 ( -1.937 0.958 -2.641) 3.413 2.412 ( 3.209 -2.959 2.419) 4.991 2.434 ( -1.311 -0.899 -2.751) 3.177 2.442 ( 1.100 0.418 0.668) 1.353 2.469 ( 0.619 1.430 0.623) 1.678 2.491 ( -1.469 -1.104 2.023) 2.733 2.520 ( 1.424 -0.557 -0.752) 1.704 2.537 ( -0.595 -1.149 -1.675) 2.117 2.561 ( 1.215 -1.697 0.186) 2.096 2.598 ( -0.770 -0.813 -1.272) 1.695 2.630 ( -2.584 -0.658 -0.212) 2.674 2.633 ( 0.948 -1.941 3.045) 3.734 2.655 ( -2.168 1.754 -1.582) 3.206 2.681 ( -0.126 -0.277 0.146) 0.337 2.713 ( -5.261 -0.119 0.515) 5.287 2.738 ( 0.346 1.605 -0.744) 1.803 2.752 ( 0.083 0.371 -1.947) 1.983 2.796 ( 0.594 -1.127 -0.165) 1.285 2.824 ( -1.142 -1.873 1.205) 2.503 2.869 ( 1.270 1.092 -0.284) 1.699 2.889 ( -1.399 0.299 3.320) 3.615 2.916 ( -1.336 1.998 -0.239) 2.415 2.957 ( 0.108 -0.568 -1.117) 1.258 3.014 ( -0.405 4.005 -0.436) 4.049 3.046 ( 0.917 1.666 1.152) 2.223 3.110 ( 4.112 1.259 -0.514) 4.331 3.141 ( 0.469 0.170 0.119) 0.513 3.159 ( 3.690 -0.532 1.475) 4.009 3.203 ( 3.331 -1.667 -0.461) 3.753 3.256 ( 0.834 -0.493 -0.245) 0.999 3.267 ( 0.198 -0.551 -0.129) 0.599 3.298 ( 1.468 1.703 0.876) 2.413 3.383 ( 3.003 -0.935 5.492) 6.329 3.404 ( -0.527 0.131 -1.077) 1.206 3.436 ( -1.819 -2.755 -4.020) 5.201 3.534 ( 0.458 2.711 -1.670) 3.217 3.677 ( 1.607 -3.758 -3.446) 5.346 3.766 ( 0.808 2.672 0.535) 2.842 3.806 ( -0.380 0.857 -0.567) 1.095 3.928 ( -2.580 1.349 3.438) 4.505 4.038 ( -2.701 -4.028 0.029) 4.850 ======================= Grid point 16 (11/40) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 8.166 4.135 1.779) 9.325 0.615 ( 6.294 2.177 3.144) 7.365 0.648 ( 5.751 5.910 4.730) 9.506 0.699 ( 1.036 4.559 -2.909) 5.506 0.743 ( 3.483 7.920 -0.670) 8.678 0.773 ( 4.398 0.866 -2.925) 5.353 0.819 ( -0.845 2.348 -0.139) 2.499 0.887 ( -3.185 -1.652 -0.029) 3.588 0.916 ( 0.059 -4.202 2.753) 5.024 0.931 ( -2.370 0.373 -1.182) 2.675 0.975 ( 4.024 0.575 -2.390) 4.715 0.994 ( 0.770 -0.264 2.168) 2.316 1.050 ( -1.776 -1.519 -0.224) 2.348 1.072 ( 0.932 0.130 -3.464) 3.590 1.117 ( -4.207 -1.233 -1.539) 4.646 1.149 ( 3.970 -3.374 0.443) 5.229 1.187 ( -0.442 -0.559 0.151) 0.728 1.207 ( 0.488 -0.557 3.550) 3.627 1.228 ( -0.914 -1.445 0.341) 1.743 1.259 ( 0.191 -0.487 0.360) 0.635 1.285 ( -5.082 -1.667 2.707) 5.995 1.294 ( 2.422 -1.309 1.834) 3.308 1.324 ( -2.572 -2.611 -0.409) 3.688 1.338 ( -1.509 0.181 1.700) 2.280 1.376 ( -1.802 -1.287 -1.719) 2.803 1.394 ( 0.513 -2.063 -2.586) 3.348 1.431 ( 0.865 -0.126 0.819) 1.198 1.460 ( -0.213 -1.465 -1.962) 2.458 1.465 ( -2.999 0.559 3.401) 4.569 1.521 ( -0.697 -2.338 -0.519) 2.495 1.544 ( 4.573 1.621 -1.423) 5.056 1.548 ( 0.372 -1.023 1.623) 1.954 1.559 ( -0.251 0.060 -0.709) 0.754 1.578 ( 1.919 0.398 3.301) 3.839 1.590 ( 0.667 1.858 -1.027) 2.225 1.600 ( 1.515 -0.330 0.325) 1.584 1.620 ( -0.730 -0.383 -1.959) 2.125 1.650 ( -0.445 -2.640 0.250) 2.689 1.653 ( -2.381 -1.037 -0.154) 2.602 1.687 ( 1.135 0.033 -1.844) 2.165 1.697 ( -1.396 -1.744 0.534) 2.297 1.728 ( -1.865 -0.439 -2.214) 2.928 1.751 ( -0.271 -2.232 0.727) 2.363 1.782 ( -0.803 1.856 -4.039) 4.517 1.815 ( 0.553 2.959 -2.776) 4.095 1.819 ( 0.631 -1.958 -0.203) 2.067 1.837 ( -0.977 -0.596 0.458) 1.232 1.869 ( 0.472 1.803 -1.417) 2.341 1.905 ( -0.007 1.285 -1.544) 2.009 1.918 ( -1.981 1.099 -0.194) 2.274 1.962 ( 0.992 -2.083 1.073) 2.545 1.984 ( -1.784 0.364 -0.732) 1.962 2.003 ( 0.570 -0.052 0.542) 0.789 2.011 ( 2.295 -0.185 -0.207) 2.312 2.033 ( -0.669 2.869 2.455) 3.835 2.063 ( -0.003 0.754 2.210) 2.336 2.070 ( 0.073 1.689 -0.234) 1.707 2.090 ( -0.440 -1.288 0.348) 1.405 2.136 ( -0.407 1.178 1.303) 1.803 2.159 ( 0.021 -2.466 0.168) 2.472 2.163 ( -0.262 2.274 -2.544) 3.422 2.218 ( -1.685 -0.448 -1.292) 2.170 2.267 ( 1.815 -0.702 1.825) 2.668 2.283 ( -0.062 2.904 -2.128) 3.600 2.301 ( -2.241 2.974 2.557) 4.518 2.311 ( -2.518 -0.682 -0.854) 2.745 2.345 ( -0.626 0.602 1.637) 1.853 2.375 ( 0.131 -1.801 -2.933) 3.444 2.398 ( -0.515 1.468 -0.827) 1.762 2.458 ( -0.427 -0.315 1.457) 1.551 2.478 ( -3.034 -0.084 -1.935) 3.599 2.483 ( 0.650 -1.292 1.324) 1.961 2.497 ( -0.946 -0.973 1.836) 2.283 2.512 ( 1.945 0.774 1.531) 2.593 2.532 ( 1.462 -1.233 -0.496) 1.975 2.544 ( -1.094 2.345 -2.082) 3.321 2.585 ( -1.260 1.209 1.011) 2.018 2.612 ( -0.307 -0.410 -1.833) 1.903 2.613 ( 1.389 0.408 2.512) 2.900 2.650 ( -1.909 -0.215 -0.842) 2.098 2.696 ( 0.838 -1.545 1.117) 2.082 2.710 ( 2.683 -1.970 2.406) 4.107 2.719 ( 0.853 -1.517 -1.193) 2.110 2.758 ( -1.040 -0.848 -1.516) 2.025 2.812 ( 1.506 0.644 4.130) 4.443 2.836 ( -0.791 -1.428 2.937) 3.360 2.859 ( -0.391 1.121 -2.864) 3.101 2.880 ( -1.651 -0.260 0.517) 1.749 2.908 ( -1.971 0.770 0.455) 2.164 2.918 ( -0.308 0.412 -1.739) 1.813 3.036 ( -0.245 2.868 0.877) 3.009 3.063 ( 1.111 1.714 1.502) 2.535 3.155 ( 1.549 0.203 -0.370) 1.605 3.163 ( 2.072 0.473 0.229) 2.137 3.221 ( 1.189 -0.436 1.904) 2.287 3.247 ( 1.044 -0.625 -1.430) 1.878 3.264 ( 2.083 -0.155 -1.185) 2.402 3.276 ( 1.827 -1.002 -0.446) 2.131 3.322 ( -0.263 0.261 -0.922) 0.994 3.346 ( -0.863 -0.131 -2.667) 2.806 3.397 ( -0.432 1.682 0.658) 1.857 3.483 ( 2.410 -2.002 2.799) 4.201 3.525 ( 0.913 1.334 -1.505) 2.209 3.637 ( -0.610 -3.181 -4.776) 5.771 3.796 ( 1.774 2.696 1.115) 3.415 3.817 ( 2.106 1.363 0.358) 2.534 3.915 ( -2.843 1.025 2.342) 3.824 3.984 ( -4.251 -3.101 0.125) 5.263 ======================= Grid point 17 (12/40) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( -0.000 1.161 0.000) 1.161 0.678 ( 0.000 4.495 0.000) 4.495 0.708 ( 0.000 3.604 0.000) 3.604 0.754 ( 0.000 4.185 -0.000) 4.185 0.788 ( 0.000 4.674 0.000) 4.674 0.814 ( 0.000 2.884 -0.000) 2.884 0.845 ( -0.000 2.515 -0.000) 2.515 0.848 ( 0.000 2.031 0.000) 2.031 0.853 ( 0.000 5.157 0.000) 5.157 0.901 ( 0.000 0.798 0.000) 0.798 0.990 ( 0.000 -0.309 -0.000) 0.309 1.014 ( -0.000 -4.245 0.000) 4.245 1.029 ( -0.000 -0.186 0.000) 0.186 1.035 ( 0.000 -0.832 -0.000) 0.832 1.126 ( 0.000 -3.167 0.000) 3.167 1.144 ( -0.000 -0.141 -0.000) 0.141 1.181 ( 0.000 -3.223 -0.000) 3.223 1.199 ( -0.000 0.343 0.000) 0.343 1.210 ( -0.000 -0.549 -0.000) 0.549 1.261 ( -0.000 -2.476 0.000) 2.476 1.293 ( 0.000 -3.687 -0.000) 3.687 1.308 ( 0.000 -4.273 0.000) 4.273 1.333 ( 0.000 1.735 -0.000) 1.735 1.337 ( 0.000 -3.499 0.000) 3.499 1.353 ( 0.000 -0.380 0.000) 0.380 1.384 ( -0.000 -3.798 -0.000) 3.798 1.423 ( 0.000 -2.022 0.000) 2.022 1.446 ( 0.000 -1.000 -0.000) 1.000 1.487 ( -0.000 -1.302 -0.000) 1.302 1.497 ( -0.000 -1.642 0.000) 1.642 1.545 ( 0.000 -3.504 -0.000) 3.504 1.554 ( -0.000 1.886 0.000) 1.886 1.577 ( 0.000 -0.191 0.000) 0.191 1.592 ( -0.000 0.024 -0.000) 0.024 1.595 ( -0.000 1.780 0.000) 1.780 1.601 ( 0.000 -2.652 0.000) 2.652 1.633 ( -0.000 -0.056 -0.000) 0.056 1.641 ( -0.000 2.519 0.000) 2.519 1.663 ( -0.000 0.726 0.000) 0.726 1.669 ( 0.000 -1.202 -0.000) 1.202 1.700 ( 0.000 1.002 0.000) 1.002 1.735 ( 0.000 2.629 0.000) 2.629 1.739 ( 0.000 -2.555 -0.000) 2.555 1.767 ( -0.000 -0.632 0.000) 0.632 1.787 ( 0.000 -2.272 0.000) 2.272 1.808 ( -0.000 4.339 -0.000) 4.339 1.848 ( 0.000 1.953 -0.000) 1.953 1.858 ( -0.000 -2.242 0.000) 2.242 1.885 ( -0.000 2.800 0.000) 2.800 1.893 ( 0.000 1.841 -0.000) 1.841 1.945 ( 0.000 -0.872 0.000) 0.872 1.985 ( 0.000 -0.457 0.000) 0.457 2.018 ( 0.000 -0.608 0.000) 0.608 2.018 ( -0.000 -1.321 -0.000) 1.321 2.069 ( 0.000 1.450 -0.000) 1.450 2.076 ( -0.000 1.525 0.000) 1.525 2.080 ( 0.000 1.343 0.000) 1.343 2.090 ( 0.000 -0.056 -0.000) 0.056 2.133 ( 0.000 -1.569 0.000) 1.569 2.136 ( -0.000 3.645 -0.000) 3.645 2.157 ( 0.000 3.374 -0.000) 3.374 2.195 ( 0.000 -2.044 0.000) 2.044 2.263 ( -0.000 1.051 -0.000) 1.051 2.286 ( -0.000 -0.556 0.000) 0.556 2.298 ( 0.000 2.028 -0.000) 2.028 2.305 ( 0.000 0.208 0.000) 0.208 2.333 ( -0.000 0.046 -0.000) 0.046 2.364 ( 0.000 -0.336 0.000) 0.336 2.392 ( 0.000 -1.516 -0.000) 1.516 2.429 ( -0.000 -3.291 0.000) 3.291 2.463 ( -0.000 3.193 -0.000) 3.193 2.493 ( 0.000 -0.378 0.000) 0.378 2.499 ( 0.000 -0.479 -0.000) 0.479 2.505 ( 0.000 2.939 0.000) 2.939 2.545 ( -0.000 0.508 0.000) 0.508 2.550 ( -0.000 0.019 0.000) 0.019 2.589 ( -0.000 0.627 0.000) 0.627 2.596 ( 0.000 0.584 -0.000) 0.584 2.635 ( 0.000 -0.693 0.000) 0.693 2.647 ( -0.000 1.329 -0.000) 1.329 2.707 ( -0.000 0.509 0.000) 0.509 2.720 ( 0.000 -1.910 -0.000) 1.910 2.726 ( 0.000 -4.684 -0.000) 4.684 2.782 ( 0.000 -0.687 0.000) 0.687 2.810 ( 0.000 1.041 0.000) 1.041 2.846 ( 0.000 1.423 0.000) 1.423 2.866 ( 0.000 -0.302 0.000) 0.302 2.870 ( 0.000 0.595 -0.000) 0.595 2.883 ( 0.000 -2.436 0.000) 2.436 2.914 ( 0.000 -1.681 -0.000) 1.681 3.035 ( 0.000 2.986 -0.000) 2.986 3.084 ( 0.000 1.291 0.000) 1.291 3.164 ( 0.000 0.154 0.000) 0.154 3.182 ( 0.000 -0.023 0.000) 0.023 3.232 ( 0.000 -0.093 0.000) 0.093 3.239 ( -0.000 -0.580 -0.000) 0.580 3.261 ( 0.000 -0.542 -0.000) 0.542 3.282 ( 0.000 -0.242 0.000) 0.242 3.316 ( -0.000 0.319 -0.000) 0.319 3.348 ( 0.000 -0.464 0.000) 0.464 3.405 ( 0.000 3.920 -0.000) 3.920 3.497 ( 0.000 0.018 0.000) 0.018 3.555 ( 0.000 0.552 0.000) 0.552 3.582 ( -0.000 -4.165 -0.000) 4.165 3.834 ( 0.000 2.691 0.000) 2.691 3.843 ( -0.000 0.558 -0.000) 0.558 3.909 ( -0.000 0.919 0.000) 0.919 3.927 ( 0.000 -2.353 0.000) 2.353 ======================= Grid point 21 (13/40) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 0.000 -2.768 0.000) 2.768 0.415 ( 0.000 2.768 0.000) 2.768 0.669 ( 0.000 -9.449 0.000) 9.449 0.669 ( 0.000 9.449 0.000) 9.449 0.741 ( 0.000 -3.764 0.000) 3.764 0.741 ( 0.000 3.764 0.000) 3.764 0.868 ( 0.000 -1.072 0.000) 1.072 0.868 ( 0.000 1.072 0.000) 1.072 0.960 ( 0.000 -4.621 0.000) 4.621 0.960 ( 0.000 4.621 0.000) 4.621 1.008 ( 0.000 -2.485 0.000) 2.485 1.008 ( 0.000 2.485 0.000) 2.485 1.048 ( 0.000 -1.273 0.000) 1.273 1.048 ( 0.000 1.273 0.000) 1.273 1.091 ( 0.000 -1.504 0.000) 1.504 1.091 ( 0.000 1.504 0.000) 1.504 1.146 ( 0.000 -3.390 0.000) 3.390 1.146 ( 0.000 3.390 0.000) 3.390 1.175 ( 0.000 -1.038 0.000) 1.038 1.175 ( 0.000 1.038 0.000) 1.038 1.259 ( 0.000 -0.193 0.000) 0.193 1.259 ( 0.000 0.193 0.000) 0.193 1.332 ( 0.000 -3.348 0.000) 3.348 1.332 ( 0.000 3.348 0.000) 3.348 1.369 ( 0.000 -1.612 0.000) 1.612 1.369 ( 0.000 1.612 0.000) 1.612 1.448 ( 0.000 -2.509 0.000) 2.509 1.448 ( 0.000 2.509 0.000) 2.509 1.497 ( 0.000 -3.416 0.000) 3.416 1.497 ( 0.000 3.416 0.000) 3.416 1.542 ( 0.000 -1.297 0.000) 1.297 1.542 ( 0.000 1.297 0.000) 1.297 1.543 ( 0.000 -0.082 0.000) 0.082 1.543 ( 0.000 0.082 0.000) 0.082 1.607 ( 0.000 -2.929 0.000) 2.929 1.607 ( 0.000 2.929 0.000) 2.929 1.640 ( 0.000 -0.487 0.000) 0.487 1.640 ( 0.000 0.487 0.000) 0.487 1.740 ( 0.000 -0.957 0.000) 0.957 1.740 ( 0.000 0.957 0.000) 0.957 1.754 ( 0.000 -1.139 0.000) 1.139 1.754 ( 0.000 1.139 0.000) 1.139 1.790 ( 0.000 -1.733 0.000) 1.733 1.790 ( 0.000 1.733 0.000) 1.733 1.840 ( 0.000 -2.317 0.000) 2.317 1.840 ( 0.000 2.317 0.000) 2.317 1.879 ( 0.000 -0.152 0.000) 0.152 1.879 ( 0.000 0.152 0.000) 0.152 1.950 ( 0.000 -0.572 0.000) 0.572 1.950 ( 0.000 0.572 0.000) 0.572 1.964 ( 0.000 -0.755 0.000) 0.755 1.964 ( 0.000 0.755 0.000) 0.755 1.971 ( 0.000 -1.780 0.000) 1.780 1.971 ( 0.000 1.780 0.000) 1.780 2.048 ( 0.000 -2.669 0.000) 2.669 2.048 ( 0.000 2.669 0.000) 2.669 2.100 ( 0.000 -3.702 0.000) 3.702 2.100 ( 0.000 3.702 0.000) 3.702 2.171 ( 0.000 -0.269 0.000) 0.269 2.171 ( 0.000 0.269 0.000) 0.269 2.202 ( 0.000 -1.001 0.000) 1.001 2.202 ( 0.000 1.001 0.000) 1.001 2.281 ( 0.000 -1.401 0.000) 1.401 2.281 ( 0.000 1.401 0.000) 1.401 2.320 ( 0.000 -1.768 0.000) 1.768 2.320 ( 0.000 1.768 0.000) 1.768 2.349 ( 0.000 -2.098 0.000) 2.098 2.349 ( 0.000 2.098 0.000) 2.098 2.434 ( 0.000 -0.771 0.000) 0.771 2.434 ( 0.000 0.771 0.000) 0.771 2.459 ( 0.000 -0.905 0.000) 0.905 2.459 ( 0.000 0.905 0.000) 0.905 2.492 ( 0.000 -2.530 0.000) 2.530 2.492 ( 0.000 2.530 0.000) 2.530 2.530 ( 0.000 -1.898 0.000) 1.898 2.530 ( 0.000 1.898 0.000) 1.898 2.589 ( 0.000 -0.924 0.000) 0.924 2.589 ( 0.000 0.924 0.000) 0.924 2.654 ( 0.000 -1.191 0.000) 1.191 2.654 ( 0.000 1.191 0.000) 1.191 2.744 ( 0.000 -1.046 0.000) 1.046 2.744 ( 0.000 1.046 0.000) 1.046 2.756 ( 0.000 -2.477 0.000) 2.477 2.756 ( 0.000 2.477 0.000) 2.477 2.819 ( 0.000 -0.929 0.000) 0.929 2.819 ( 0.000 0.929 0.000) 0.929 2.862 ( 0.000 -0.515 0.000) 0.515 2.862 ( 0.000 0.515 0.000) 0.515 2.977 ( 0.000 -0.623 0.000) 0.623 2.977 ( 0.000 0.623 0.000) 0.623 3.022 ( 0.000 -2.573 0.000) 2.573 3.022 ( 0.000 2.573 0.000) 2.573 3.102 ( 0.000 -0.208 0.000) 0.208 3.102 ( 0.000 0.208 0.000) 0.208 3.148 ( 0.000 -1.411 0.000) 1.411 3.148 ( 0.000 1.411 0.000) 1.411 3.248 ( 0.000 -0.888 0.000) 0.888 3.248 ( 0.000 0.888 0.000) 0.888 3.319 ( 0.000 -1.057 0.000) 1.057 3.319 ( 0.000 1.057 0.000) 1.057 3.430 ( 0.000 -2.017 0.000) 2.017 3.430 ( 0.000 2.017 0.000) 2.017 3.606 ( 0.000 -4.015 0.000) 4.015 3.606 ( 0.000 4.015 0.000) 4.015 3.794 ( 0.000 -1.521 0.000) 1.521 3.794 ( 0.000 1.521 0.000) 1.521 3.984 ( 0.000 -3.662 0.000) 3.662 3.984 ( 0.000 3.662 0.000) 3.662 ======================= Grid point 23 (14/40) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 6.562 -2.057 3.106) 7.546 0.492 ( 6.562 2.057 3.106) 7.546 0.687 ( 2.287 -8.067 -0.026) 8.385 0.687 ( 2.287 8.067 -0.026) 8.385 0.753 ( 1.674 -2.221 -0.022) 2.781 0.753 ( 1.674 2.221 -0.022) 2.781 0.849 ( 1.023 -0.921 -3.378) 3.648 0.849 ( 1.023 0.921 -3.378) 3.648 0.963 ( -2.946 -5.474 0.150) 6.218 0.963 ( -2.946 5.474 0.150) 6.218 0.988 ( 3.105 -1.793 -2.257) 4.237 0.988 ( 3.105 1.793 -2.257) 4.237 1.019 ( -2.053 -2.557 0.106) 3.281 1.019 ( -2.053 2.557 0.106) 3.281 1.122 ( 1.765 -0.319 -1.600) 2.404 1.122 ( 1.765 0.319 -1.600) 2.404 1.159 ( -0.090 -2.008 6.042) 6.367 1.159 ( -0.090 2.008 6.042) 6.367 1.185 ( 0.382 -3.036 -0.649) 3.128 1.185 ( 0.382 3.036 -0.649) 3.128 1.305 ( 2.155 -3.665 1.172) 4.410 1.305 ( 2.155 3.665 1.172) 4.410 1.342 ( -1.031 -0.825 0.290) 1.352 1.342 ( -1.031 0.825 0.290) 1.352 1.388 ( 0.925 -2.907 0.456) 3.084 1.388 ( 0.925 2.907 0.456) 3.084 1.428 ( -0.973 -1.264 2.896) 3.306 1.428 ( -0.973 1.264 2.896) 3.306 1.488 ( 0.503 -2.890 -2.781) 4.043 1.488 ( 0.503 2.890 -2.781) 4.043 1.547 ( -0.724 -3.173 0.906) 3.379 1.547 ( -0.724 3.173 0.906) 3.379 1.555 ( 0.006 -2.787 2.616) 3.823 1.555 ( 0.006 2.787 2.616) 3.823 1.578 ( -0.566 -0.558 -0.920) 1.216 1.578 ( -0.566 0.558 -0.920) 1.216 1.646 ( -2.433 -1.107 -2.469) 3.639 1.646 ( -2.433 1.107 -2.469) 3.639 1.679 ( 0.518 -1.247 0.295) 1.383 1.679 ( 0.518 1.247 0.295) 1.383 1.742 ( -3.950 -1.297 -2.716) 4.966 1.742 ( -3.950 1.297 -2.716) 4.966 1.788 ( 0.167 -0.563 -0.940) 1.108 1.788 ( 0.167 0.563 -0.940) 1.108 1.823 ( -0.682 -1.995 1.210) 2.431 1.823 ( -0.682 1.995 1.210) 2.431 1.897 ( 1.776 -1.861 -2.535) 3.611 1.897 ( 1.776 1.861 -2.535) 3.611 1.931 ( -0.071 -1.638 0.221) 1.655 1.931 ( -0.071 1.638 0.221) 1.655 1.972 ( 0.969 -2.443 -1.184) 2.883 1.972 ( 0.969 2.443 -1.184) 2.883 1.984 ( 0.165 -0.702 -0.479) 0.865 1.984 ( 0.165 0.702 -0.479) 0.865 2.046 ( 1.594 -3.726 -1.389) 4.284 2.046 ( 1.594 3.726 -1.389) 4.284 2.090 ( 1.282 -1.154 -2.336) 2.903 2.090 ( 1.282 1.154 -2.336) 2.903 2.141 ( -1.943 -1.763 0.226) 2.633 2.141 ( -1.943 1.763 0.226) 2.633 2.232 ( -1.175 -1.150 2.903) 3.337 2.232 ( -1.175 1.150 2.903) 3.337 2.283 ( -3.548 -1.197 0.255) 3.753 2.283 ( -3.548 1.197 0.255) 3.753 2.331 ( 1.678 -3.804 2.690) 4.952 2.331 ( 1.678 3.804 2.690) 4.952 2.357 ( 0.328 -1.458 1.274) 1.963 2.357 ( 0.328 1.458 1.274) 1.963 2.408 ( -0.268 -2.550 -1.206) 2.834 2.408 ( -0.268 2.550 -1.206) 2.834 2.474 ( 0.632 -1.737 1.569) 2.425 2.474 ( 0.632 1.737 1.569) 2.425 2.507 ( 0.091 -2.457 0.112) 2.461 2.507 ( 0.091 2.457 0.112) 2.461 2.519 ( 0.683 -0.836 -0.574) 1.222 2.519 ( 0.683 0.836 -0.574) 1.222 2.593 ( -0.079 -1.139 1.095) 1.581 2.593 ( -0.079 1.139 1.095) 1.581 2.654 ( -1.038 -1.849 0.096) 2.123 2.654 ( -1.038 1.849 0.096) 2.123 2.697 ( -4.508 -1.714 -0.628) 4.863 2.697 ( -4.508 1.714 -0.628) 4.863 2.767 ( 0.296 -1.114 0.248) 1.179 2.767 ( 0.296 1.114 0.248) 1.179 2.784 ( -0.698 -1.904 -1.070) 2.293 2.784 ( -0.698 1.904 -1.070) 2.293 2.885 ( 1.065 -0.608 0.197) 1.242 2.885 ( 1.065 0.608 0.197) 1.242 2.946 ( -1.510 -0.908 0.149) 1.768 2.946 ( -1.510 0.908 0.149) 1.768 3.064 ( 1.280 -0.646 0.177) 1.445 3.064 ( 1.280 0.646 0.177) 1.445 3.132 ( 2.547 -0.988 0.210) 2.740 3.132 ( 2.547 0.988 0.210) 2.740 3.166 ( 3.442 -1.744 0.076) 3.860 3.166 ( 3.442 1.744 0.076) 3.860 3.257 ( 0.193 -0.481 0.381) 0.643 3.257 ( 0.193 0.481 0.381) 0.643 3.343 ( 1.252 -2.875 1.619) 3.529 3.343 ( 1.252 2.875 1.619) 3.529 3.408 ( -0.616 -0.500 -1.465) 1.666 3.408 ( -0.616 0.500 -1.465) 1.666 3.599 ( 0.586 -4.241 -2.326) 4.872 3.599 ( 0.586 4.241 -2.326) 4.872 3.804 ( 0.717 -1.198 0.699) 1.562 3.804 ( 0.717 1.198 0.699) 1.562 3.969 ( -2.050 -3.143 0.526) 3.789 3.969 ( -2.050 3.143 0.526) 3.789 ======================= Grid point 25 (15/40) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 6.526 -0.651 2.247) 6.933 0.639 ( 6.526 0.651 2.247) 6.933 0.743 ( 4.219 -4.168 0.615) 5.962 0.743 ( 4.219 4.168 0.615) 5.962 0.792 ( 1.137 -4.824 3.063) 5.827 0.792 ( 1.137 4.824 3.063) 5.827 0.843 ( 1.300 -1.940 -0.296) 2.354 0.843 ( 1.300 1.940 -0.296) 2.354 0.916 ( -2.176 -2.787 -0.662) 3.597 0.916 ( -2.176 2.787 -0.662) 3.597 0.997 ( 0.778 -0.371 0.850) 1.211 0.997 ( 0.778 0.371 0.850) 1.211 1.043 ( 4.102 -2.992 -4.499) 6.784 1.043 ( 4.102 2.992 -4.499) 6.784 1.101 ( -0.486 -0.955 -1.360) 1.731 1.101 ( -0.486 0.955 -1.360) 1.731 1.190 ( -1.010 -2.374 -0.284) 2.596 1.190 ( -1.010 2.374 -0.284) 2.596 1.222 ( -0.500 -1.826 4.080) 4.498 1.222 ( -0.500 1.826 4.080) 4.498 1.274 ( -2.585 -2.053 -3.091) 4.522 1.274 ( -2.585 2.053 -3.091) 4.522 1.326 ( -1.581 -1.728 2.030) 3.100 1.326 ( -1.581 1.728 2.030) 3.100 1.368 ( -0.606 -0.882 1.252) 1.647 1.368 ( -0.606 0.882 1.252) 1.647 1.425 ( -1.780 -1.749 -2.990) 3.895 1.425 ( -1.780 1.749 -2.990) 3.895 1.496 ( -2.203 -0.891 1.115) 2.625 1.496 ( -2.203 0.891 1.115) 2.625 1.539 ( -1.328 -1.748 0.976) 2.402 1.539 ( -1.328 1.748 0.976) 2.402 1.573 ( 3.787 -1.708 0.961) 4.264 1.573 ( 3.787 1.708 0.961) 4.264 1.614 ( 2.020 -1.659 -0.791) 2.731 1.614 ( 2.020 1.659 -0.791) 2.731 1.632 ( 0.473 -2.552 -1.463) 2.979 1.632 ( 0.473 2.552 -1.463) 2.979 1.664 ( -0.829 -3.165 1.533) 3.613 1.664 ( -0.829 3.165 1.533) 3.613 1.689 ( 0.302 -1.946 0.178) 1.977 1.689 ( 0.302 1.946 0.178) 1.977 1.762 ( -0.629 -2.482 -0.831) 2.692 1.762 ( -0.629 2.482 -0.831) 2.692 1.819 ( -1.414 -1.398 -1.768) 2.660 1.819 ( -1.414 1.398 -1.768) 2.660 1.878 ( 1.459 -3.362 -1.720) 4.049 1.878 ( 1.459 3.362 -1.720) 4.049 1.917 ( -1.725 -1.340 -0.209) 2.194 1.917 ( -1.725 1.340 -0.209) 2.194 1.965 ( 1.408 -3.110 -4.361) 5.538 1.965 ( 1.408 3.110 -4.361) 5.538 1.993 ( 1.638 -0.545 0.329) 1.757 1.993 ( 1.638 0.545 0.329) 1.757 2.063 ( 0.129 -0.976 1.649) 1.921 2.063 ( 0.129 0.976 1.649) 1.921 2.089 ( -1.100 -1.193 1.444) 2.172 2.089 ( -1.100 1.193 1.444) 2.172 2.150 ( 0.402 -1.904 1.300) 2.341 2.150 ( 0.402 1.904 1.300) 2.341 2.196 ( -2.835 -1.515 0.570) 3.265 2.196 ( -2.835 1.515 0.570) 3.265 2.293 ( 1.475 -1.921 1.402) 2.799 2.293 ( 1.475 1.921 1.402) 2.799 2.315 ( -0.416 -2.473 -2.876) 3.816 2.315 ( -0.416 2.473 -2.876) 3.816 2.363 ( -2.602 -2.812 1.876) 4.266 2.363 ( -2.602 2.812 1.876) 4.266 2.409 ( -2.379 -4.262 -0.076) 4.882 2.409 ( -2.379 4.262 -0.076) 4.882 2.481 ( 0.449 -1.124 0.920) 1.520 2.481 ( 0.449 1.124 0.920) 1.520 2.501 ( 0.188 -1.113 -0.186) 1.144 2.501 ( 0.188 1.113 -0.186) 1.144 2.557 ( 2.177 -2.696 0.860) 3.571 2.557 ( 2.177 2.696 0.860) 3.571 2.597 ( -1.025 -1.303 -0.754) 1.821 2.597 ( -1.025 1.303 -0.754) 1.821 2.649 ( -0.868 -0.929 -0.213) 1.289 2.649 ( -0.868 0.929 -0.213) 1.289 2.660 ( 1.909 -3.113 2.088) 4.207 2.660 ( 1.909 3.113 2.088) 4.207 2.730 ( -0.990 -1.564 -1.467) 2.362 2.730 ( -0.990 1.564 -1.467) 2.362 2.823 ( 0.939 -0.327 3.643) 3.776 2.823 ( 0.939 0.327 3.643) 3.776 2.872 ( -1.145 -0.715 -1.466) 1.993 2.872 ( -1.145 0.715 -1.466) 1.993 2.920 ( -1.659 -0.551 -1.271) 2.161 2.920 ( -1.659 0.551 -1.271) 2.161 3.078 ( 0.031 -0.843 1.227) 1.489 3.078 ( 0.031 0.843 1.227) 1.489 3.161 ( 1.760 -0.546 -0.690) 1.968 3.161 ( 1.760 0.546 -0.690) 1.968 3.228 ( 2.212 -1.136 -0.049) 2.487 3.228 ( 2.212 1.136 -0.049) 2.487 3.263 ( 1.340 -0.197 -1.169) 1.789 3.263 ( 1.340 0.197 -1.169) 1.789 3.334 ( -0.640 -0.866 -1.263) 1.659 3.334 ( -0.640 0.866 -1.263) 1.659 3.438 ( 1.597 -2.573 3.249) 4.442 3.438 ( 1.597 2.573 3.249) 4.442 3.573 ( 0.099 -3.523 -3.401) 4.897 3.573 ( 0.099 3.523 -3.401) 4.897 3.829 ( 1.613 -0.566 0.435) 1.764 3.829 ( 1.613 0.566 0.435) 1.764 3.937 ( -2.815 -1.743 0.791) 3.404 3.937 ( -2.815 1.743 0.791) 3.404 ======================= Grid point 27 (16/40) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 0.000 -1.723 0.000) 1.723 0.694 ( 0.000 1.723 0.000) 1.723 0.787 ( 0.000 -1.365 0.000) 1.365 0.787 ( -0.000 1.365 0.000) 1.365 0.854 ( -0.000 -2.903 -0.000) 2.903 0.854 ( -0.000 2.903 -0.000) 2.903 0.880 ( 0.000 -0.517 0.000) 0.517 0.880 ( 0.000 0.517 0.000) 0.517 0.890 ( 0.000 -1.579 -0.000) 1.579 0.890 ( -0.000 1.579 -0.000) 1.579 0.982 ( 0.000 -3.117 0.000) 3.117 0.982 ( 0.000 3.117 0.000) 3.117 1.024 ( 0.000 -1.245 0.000) 1.245 1.024 ( 0.000 1.245 0.000) 1.245 1.121 ( 0.000 -1.343 -0.000) 1.343 1.121 ( 0.000 1.343 0.000) 1.343 1.141 ( 0.000 -1.317 0.000) 1.317 1.141 ( 0.000 1.317 0.000) 1.317 1.230 ( 0.000 -1.768 -0.000) 1.768 1.230 ( 0.000 1.768 -0.000) 1.768 1.261 ( 0.000 -1.013 0.000) 1.013 1.261 ( 0.000 1.013 0.000) 1.013 1.326 ( -0.000 -2.332 -0.000) 2.332 1.326 ( 0.000 2.332 -0.000) 2.332 1.368 ( 0.000 -1.391 0.000) 1.391 1.368 ( 0.000 1.391 0.000) 1.391 1.392 ( -0.000 -2.374 0.000) 2.374 1.392 ( -0.000 2.374 0.000) 2.374 1.492 ( 0.000 -1.376 0.000) 1.376 1.492 ( 0.000 1.376 0.000) 1.376 1.517 ( 0.000 -3.300 0.000) 3.300 1.517 ( 0.000 3.300 -0.000) 3.300 1.583 ( 0.000 -0.509 0.000) 0.509 1.583 ( -0.000 0.509 0.000) 0.509 1.617 ( 0.000 -2.643 0.000) 2.643 1.617 ( 0.000 2.643 0.000) 2.643 1.642 ( 0.000 -0.901 -0.000) 0.901 1.642 ( 0.000 0.901 -0.000) 0.901 1.679 ( -0.000 -2.938 0.000) 2.938 1.679 ( 0.000 2.938 0.000) 2.938 1.705 ( 0.000 -0.945 -0.000) 0.945 1.705 ( 0.000 0.945 -0.000) 0.945 1.757 ( 0.000 -0.227 -0.000) 0.227 1.757 ( 0.000 0.227 0.000) 0.227 1.796 ( 0.000 -3.200 0.000) 3.200 1.796 ( 0.000 3.200 0.000) 3.200 1.884 ( 0.000 -0.124 0.000) 0.124 1.884 ( 0.000 0.124 -0.000) 0.124 1.909 ( -0.000 -0.293 0.000) 0.293 1.909 ( -0.000 0.293 0.000) 0.293 1.943 ( -0.000 -1.651 -0.000) 1.651 1.943 ( 0.000 1.651 0.000) 1.651 2.011 ( 0.000 -0.287 0.000) 0.287 2.011 ( 0.000 0.287 0.000) 0.287 2.077 ( 0.000 -0.518 -0.000) 0.518 2.077 ( 0.000 0.518 0.000) 0.518 2.094 ( 0.000 -1.872 0.000) 1.872 2.094 ( 0.000 1.872 0.000) 1.872 2.139 ( 0.000 -2.643 -0.000) 2.643 2.139 ( 0.000 2.643 0.000) 2.643 2.187 ( 0.000 -0.623 -0.000) 0.623 2.187 ( 0.000 0.623 -0.000) 0.623 2.296 ( 0.000 -2.550 0.000) 2.550 2.296 ( -0.000 2.550 0.000) 2.550 2.318 ( 0.000 -1.670 0.000) 1.670 2.318 ( 0.000 1.670 0.000) 1.670 2.349 ( 0.000 -1.890 0.000) 1.890 2.349 ( 0.000 1.890 0.000) 1.890 2.365 ( 0.000 -0.503 -0.000) 0.503 2.365 ( 0.000 0.503 -0.000) 0.503 2.494 ( -0.000 -0.040 0.000) 0.040 2.494 ( 0.000 0.040 0.000) 0.040 2.523 ( 0.000 -1.326 0.000) 1.326 2.523 ( 0.000 1.326 0.000) 1.326 2.567 ( -0.000 -1.630 0.000) 1.630 2.567 ( 0.000 1.630 0.000) 1.630 2.586 ( 0.000 -1.308 0.000) 1.308 2.586 ( 0.000 1.308 0.000) 1.308 2.630 ( 0.000 -1.225 -0.000) 1.225 2.630 ( 0.000 1.225 0.000) 1.225 2.693 ( 0.000 -0.757 0.000) 0.757 2.693 ( 0.000 0.757 0.000) 0.757 2.731 ( -0.000 -3.566 -0.000) 3.566 2.731 ( 0.000 3.566 0.000) 3.566 2.846 ( 0.000 -1.666 0.000) 1.666 2.846 ( 0.000 1.666 0.000) 1.666 2.869 ( 0.000 -0.285 0.000) 0.285 2.869 ( 0.000 0.285 0.000) 0.285 2.880 ( -0.000 -1.739 -0.000) 1.739 2.880 ( -0.000 1.739 -0.000) 1.739 3.086 ( 0.000 -1.597 0.000) 1.597 3.086 ( 0.000 1.597 0.000) 1.597 3.172 ( 0.000 -0.747 0.000) 0.747 3.172 ( 0.000 0.747 0.000) 0.747 3.232 ( 0.000 -0.128 0.000) 0.128 3.232 ( 0.000 0.128 0.000) 0.128 3.264 ( 0.000 -0.854 0.000) 0.854 3.264 ( 0.000 0.854 0.000) 0.854 3.334 ( 0.000 -1.104 0.000) 1.104 3.334 ( 0.000 1.104 0.000) 1.104 3.478 ( 0.000 -3.509 0.000) 3.509 3.478 ( 0.000 3.509 0.000) 3.509 3.545 ( 0.000 -0.891 -0.000) 0.891 3.545 ( 0.000 0.891 -0.000) 0.891 3.852 ( 0.000 -0.363 0.000) 0.363 3.852 ( -0.000 0.363 0.000) 0.363 3.911 ( 0.000 -0.296 0.000) 0.296 3.911 ( 0.000 0.296 0.000) 0.296 ======================= Grid point 49 (17/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.276 ( -0.872 0.000 11.458) 11.491 0.312 ( 0.040 0.000 13.679) 13.679 0.414 ( 2.573 0.000 -1.339) 2.901 0.527 ( -2.975 0.000 -1.134) 3.184 0.561 ( -1.777 0.000 10.769) 10.915 0.587 ( -1.507 0.000 3.215) 3.551 0.620 ( -0.754 0.000 -9.480) 9.510 0.897 ( 5.752 0.000 6.414) 8.615 0.925 ( -0.915 0.000 -2.242) 2.421 0.955 ( 0.151 0.000 -1.343) 1.351 0.957 ( -0.782 0.000 -1.352) 1.562 1.023 ( 3.235 0.000 -4.484) 5.529 1.112 ( 1.442 0.000 -0.647) 1.580 1.167 ( 1.298 0.000 -0.990) 1.633 1.172 ( 0.646 0.000 3.632) 3.689 1.190 ( 0.528 0.000 -2.571) 2.625 1.239 ( 0.428 0.000 -0.107) 0.441 1.256 ( -4.173 0.000 -3.516) 5.457 1.263 ( -3.588 0.000 -3.443) 4.973 1.277 ( -0.620 0.000 -2.212) 2.297 1.328 ( 1.204 0.000 -3.485) 3.687 1.348 ( -0.628 0.000 1.302) 1.445 1.389 ( -1.486 0.000 3.182) 3.512 1.391 ( -2.583 0.000 -2.037) 3.289 1.421 ( 3.107 0.000 1.743) 3.563 1.425 ( 2.052 0.000 -4.085) 4.571 1.440 ( -0.852 0.000 3.633) 3.731 1.460 ( -2.770 0.000 4.317) 5.129 1.478 ( 0.800 0.000 3.524) 3.614 1.518 ( 1.964 0.000 -0.335) 1.992 1.528 ( -0.391 0.000 5.316) 5.331 1.564 ( 0.706 0.000 -3.393) 3.466 1.571 ( -1.845 0.000 -3.464) 3.925 1.582 ( 2.845 0.000 -0.059) 2.846 1.590 ( 0.682 0.000 -0.453) 0.819 1.645 ( 0.357 0.000 -0.984) 1.047 1.659 ( -0.445 0.000 0.037) 0.447 1.664 ( -0.406 0.000 -1.111) 1.183 1.672 ( 1.973 0.000 -0.524) 2.041 1.690 ( -0.865 0.000 1.653) 1.866 1.718 ( -1.444 0.000 0.688) 1.600 1.741 ( 0.140 0.000 -4.618) 4.620 1.783 ( -2.039 0.000 0.699) 2.155 1.804 ( -1.097 0.000 -0.469) 1.193 1.809 ( 0.669 0.000 3.546) 3.609 1.856 ( 3.761 0.000 0.446) 3.787 1.858 ( -0.710 0.000 3.193) 3.271 1.878 ( -1.206 0.000 3.537) 3.737 1.895 ( 1.492 0.000 1.128) 1.871 1.897 ( -0.691 0.000 -1.728) 1.861 1.927 ( -1.094 0.000 -0.866) 1.396 1.956 ( -1.110 0.000 -0.794) 1.365 1.987 ( 0.030 0.000 3.123) 3.123 2.044 ( -3.115 0.000 -3.922) 5.009 2.057 ( -0.573 0.000 0.396) 0.696 2.059 ( 2.256 0.000 -3.594) 4.243 2.082 ( -1.278 0.000 -2.695) 2.983 2.092 ( 0.642 0.000 -1.636) 1.758 2.140 ( -1.281 0.000 1.959) 2.341 2.171 ( -3.050 0.000 1.554) 3.423 2.182 ( 1.860 0.000 -1.749) 2.553 2.212 ( 1.583 0.000 -1.573) 2.231 2.265 ( 3.991 0.000 0.793) 4.069 2.272 ( 2.853 0.000 2.067) 3.523 2.294 ( 1.461 0.000 -0.932) 1.733 2.309 ( -1.774 0.000 -0.612) 1.876 2.353 ( -0.837 0.000 0.262) 0.877 2.370 ( 1.827 0.000 1.039) 2.101 2.384 ( -1.920 0.000 -0.751) 2.062 2.397 ( -0.550 0.000 1.139) 1.265 2.398 ( 1.266 0.000 -2.608) 2.899 2.420 ( 4.511 0.000 -1.307) 4.696 2.460 ( -1.097 0.000 -1.679) 2.005 2.473 ( -0.493 0.000 -3.004) 3.044 2.557 ( 3.144 0.000 1.899) 3.673 2.599 ( -3.790 0.000 -0.005) 3.790 2.639 ( -4.375 0.000 1.882) 4.763 2.645 ( 0.881 0.000 -0.239) 0.913 2.666 ( 0.349 0.000 2.266) 2.293 2.674 ( 2.911 0.000 -0.622) 2.977 2.683 ( 0.155 0.000 1.541) 1.549 2.715 ( -1.019 0.000 -0.986) 1.418 2.735 ( 0.849 0.000 1.377) 1.618 2.782 ( -4.140 0.000 -1.210) 4.313 2.836 ( -4.183 0.000 2.132) 4.695 2.879 ( -0.041 0.000 1.049) 1.050 2.889 ( 0.765 0.000 -0.469) 0.898 2.900 ( 4.584 0.000 0.712) 4.639 2.916 ( 0.085 0.000 2.257) 2.259 2.942 ( -2.338 0.000 -0.564) 2.405 2.960 ( 3.322 0.000 -0.738) 3.403 2.969 ( 0.737 0.000 -0.506) 0.894 3.056 ( -3.219 0.000 1.832) 3.704 3.099 ( 1.488 0.000 -1.564) 2.158 3.164 ( 2.046 0.000 0.612) 2.136 3.185 ( -1.015 0.000 -1.183) 1.559 3.246 ( 1.370 0.000 2.647) 2.980 3.296 ( -0.347 0.000 3.046) 3.065 3.320 ( -0.169 0.000 -2.206) 2.212 3.352 ( -1.570 0.000 2.764) 3.179 3.373 ( -0.286 0.000 -3.448) 3.460 3.404 ( 2.009 0.000 -2.394) 3.125 3.566 ( -1.857 0.000 0.629) 1.961 3.575 ( 3.378 0.000 -0.570) 3.426 3.729 ( 0.122 0.000 1.800) 1.804 3.795 ( -1.037 0.000 -4.232) 4.357 4.138 ( 2.623 0.000 4.424) 5.143 4.222 ( -5.815 0.000 -2.883) 6.491 ======================= Grid point 50 (18/40) ======================= q-point: ( 0.17 0.00 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( 5.329 0.000 4.161) 6.761 0.424 ( 3.828 0.000 -2.610) 4.633 0.480 ( 3.731 0.000 4.340) 5.723 0.484 ( 3.789 0.000 -9.231) 9.978 0.555 ( 2.967 0.000 3.180) 4.349 0.608 ( 7.012 0.000 2.119) 7.325 0.848 ( 5.016 0.000 13.901) 14.778 0.858 ( -1.824 0.000 -5.327) 5.631 0.944 ( 2.313 0.000 -2.735) 3.582 0.952 ( 0.002 0.000 -0.316) 0.316 0.994 ( 7.630 0.000 -12.420) 14.576 1.013 ( 2.563 0.000 -0.010) 2.563 1.068 ( -5.030 0.000 -0.686) 5.077 1.086 ( -6.565 0.000 -3.024) 7.228 1.155 ( -0.628 0.000 1.309) 1.452 1.170 ( -2.811 0.000 -1.358) 3.122 1.225 ( -0.083 0.000 3.893) 3.894 1.233 ( 0.426 0.000 4.236) 4.258 1.274 ( -0.891 0.000 2.003) 2.193 1.304 ( -0.324 0.000 -1.696) 1.727 1.329 ( 3.675 0.000 -0.290) 3.687 1.333 ( -3.840 0.000 0.306) 3.852 1.345 ( -2.914 0.000 1.288) 3.186 1.404 ( -1.916 0.000 2.272) 2.972 1.420 ( 1.585 0.000 0.352) 1.624 1.426 ( -0.052 0.000 0.395) 0.398 1.450 ( 3.887 0.000 0.708) 3.951 1.479 ( -0.322 0.000 0.810) 0.872 1.493 ( -1.084 0.000 0.588) 1.233 1.507 ( -5.094 0.000 -0.226) 5.099 1.518 ( 0.118 0.000 -2.375) 2.378 1.547 ( 2.101 0.000 -2.707) 3.427 1.563 ( 0.583 0.000 -1.192) 1.327 1.585 ( -0.099 0.000 -0.974) 0.979 1.615 ( -0.178 0.000 -0.367) 0.408 1.621 ( -1.751 0.000 -0.577) 1.843 1.641 ( 0.935 0.000 -1.085) 1.433 1.668 ( 0.219 0.000 0.935) 0.960 1.680 ( 1.502 0.000 -0.482) 1.578 1.696 ( 0.095 0.000 -0.768) 0.774 1.721 ( 1.430 0.000 4.106) 4.348 1.757 ( 0.417 0.000 -3.287) 3.313 1.795 ( -0.697 0.000 1.863) 1.989 1.804 ( 1.958 0.000 3.284) 3.823 1.812 ( -2.262 0.000 0.663) 2.357 1.849 ( 0.578 0.000 -2.635) 2.697 1.868 ( -2.622 0.000 2.937) 3.937 1.870 ( -2.710 0.000 -2.648) 3.789 1.905 ( 0.215 0.000 -2.992) 3.000 1.908 ( -0.860 0.000 1.657) 1.866 1.938 ( 1.312 0.000 3.996) 4.206 1.943 ( 4.019 0.000 -0.437) 4.043 1.978 ( -3.949 0.000 1.661) 4.284 2.028 ( -0.327 0.000 0.636) 0.715 2.037 ( -1.134 0.000 -1.718) 2.058 2.050 ( 0.019 0.000 -1.743) 1.743 2.056 ( 0.025 0.000 0.942) 0.942 2.072 ( -3.471 0.000 -0.964) 3.603 2.096 ( -3.531 0.000 2.857) 4.542 2.144 ( -0.928 0.000 0.560) 1.084 2.209 ( -0.007 0.000 -0.124) 0.124 2.226 ( 0.972 0.000 -2.514) 2.695 2.234 ( 0.237 0.000 -2.242) 2.255 2.248 ( -2.203 0.000 -2.325) 3.204 2.306 ( 0.580 0.000 -0.228) 0.623 2.338 ( -1.158 0.000 1.646) 2.012 2.348 ( 0.109 0.000 -0.536) 0.547 2.355 ( 0.817 0.000 0.815) 1.154 2.385 ( 1.666 0.000 -0.926) 1.906 2.400 ( 0.295 0.000 -0.389) 0.488 2.427 ( 0.077 0.000 -3.031) 3.032 2.449 ( 3.693 0.000 -0.845) 3.789 2.451 ( 1.470 0.000 2.708) 3.081 2.490 ( 3.821 0.000 -1.955) 4.292 2.528 ( -3.469 0.000 -1.443) 3.757 2.589 ( -3.516 0.000 0.645) 3.574 2.626 ( -0.133 0.000 0.859) 0.870 2.650 ( -0.609 0.000 0.153) 0.628 2.656 ( -0.321 0.000 0.096) 0.335 2.683 ( -2.748 0.000 -0.668) 2.828 2.692 ( 0.102 0.000 -1.017) 1.022 2.711 ( 1.676 0.000 2.415) 2.940 2.728 ( -0.660 0.000 0.721) 0.977 2.815 ( -3.425 0.000 3.727) 5.062 2.816 ( 2.581 0.000 2.329) 3.476 2.842 ( -0.221 0.000 1.287) 1.306 2.886 ( -2.692 0.000 -1.625) 3.144 2.891 ( -2.201 0.000 -0.274) 2.218 2.908 ( 0.090 0.000 0.126) 0.154 2.917 ( -0.771 0.000 0.631) 0.997 3.002 ( 3.165 0.000 -3.163) 4.475 3.008 ( 3.210 0.000 -0.743) 3.295 3.089 ( 3.163 0.000 1.649) 3.567 3.127 ( 2.467 0.000 -0.266) 2.482 3.189 ( 3.386 0.000 -1.618) 3.752 3.228 ( 4.914 0.000 -0.639) 4.955 3.268 ( -1.127 0.000 -4.955) 5.082 3.293 ( -0.639 0.000 2.817) 2.889 3.319 ( -0.238 0.000 3.817) 3.825 3.328 ( -1.120 0.000 -3.011) 3.212 3.366 ( -0.182 0.000 2.597) 2.604 3.417 ( 2.717 0.000 -2.658) 3.801 3.542 ( -1.016 0.000 0.161) 1.029 3.616 ( 3.149 0.000 -1.607) 3.536 3.748 ( -0.031 0.000 -1.766) 1.766 3.759 ( -0.044 0.000 3.103) 3.104 4.069 ( -9.518 0.000 0.210) 9.520 4.169 ( -4.847 0.000 2.699) 5.547 ======================= Grid point 52 (19/40) ======================= q-point: ( 0.33 0.00 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( 7.855 0.000 -5.058) 9.342 0.488 ( 9.602 0.000 -6.826) 11.781 0.537 ( 8.255 0.000 -1.182) 8.339 0.609 ( 3.833 0.000 5.956) 7.083 0.668 ( 3.700 0.000 6.422) 7.412 0.761 ( 3.551 0.000 1.879) 4.017 0.800 ( 2.254 0.000 1.206) 2.556 0.880 ( -4.362 0.000 0.192) 4.366 0.903 ( -6.111 0.000 0.730) 6.154 0.941 ( -5.421 0.000 -0.188) 5.424 0.997 ( -0.915 0.000 -0.743) 1.179 1.009 ( 9.522 0.000 -7.312) 12.005 1.040 ( 2.307 0.000 -1.354) 2.675 1.055 ( -4.740 0.000 5.560) 7.306 1.129 ( -0.422 0.000 -3.819) 3.842 1.188 ( 2.729 0.000 2.051) 3.414 1.211 ( -6.236 0.000 1.528) 6.420 1.243 ( -0.939 0.000 -0.811) 1.240 1.243 ( -0.074 0.000 -0.770) 0.774 1.258 ( 0.498 0.000 -3.027) 3.067 1.278 ( -1.202 0.000 1.076) 1.613 1.310 ( -3.188 0.000 0.692) 3.262 1.406 ( -1.686 0.000 -4.184) 4.511 1.412 ( -0.213 0.000 1.686) 1.699 1.423 ( 1.770 0.000 -1.299) 2.196 1.436 ( 0.450 0.000 -1.359) 1.432 1.468 ( 0.633 0.000 -1.675) 1.790 1.478 ( -2.766 0.000 -0.175) 2.772 1.499 ( 4.915 0.000 -0.682) 4.962 1.523 ( -1.063 0.000 0.210) 1.083 1.530 ( 1.869 0.000 -3.072) 3.596 1.560 ( 1.084 0.000 -1.830) 2.127 1.563 ( 1.140 0.000 -1.525) 1.904 1.567 ( 0.139 0.000 4.813) 4.815 1.597 ( 2.428 0.000 5.545) 6.053 1.616 ( 2.750 0.000 -0.367) 2.774 1.648 ( 1.221 0.000 -4.415) 4.580 1.655 ( -1.121 0.000 0.016) 1.121 1.682 ( 0.380 0.000 0.659) 0.761 1.689 ( -1.412 0.000 -0.673) 1.565 1.713 ( 0.792 0.000 -3.705) 3.789 1.758 ( -4.982 0.000 -0.054) 4.983 1.782 ( -3.531 0.000 3.625) 5.060 1.793 ( -0.351 0.000 -2.642) 2.665 1.803 ( 1.107 0.000 2.740) 2.956 1.813 ( -2.083 0.000 1.604) 2.629 1.849 ( -8.851 0.000 -1.894) 9.052 1.859 ( -2.549 0.000 4.162) 4.881 1.919 ( -0.497 0.000 2.160) 2.216 1.924 ( 3.093 0.000 1.360) 3.379 1.933 ( 1.732 0.000 1.551) 2.325 1.965 ( -2.389 0.000 1.676) 2.918 1.969 ( -1.494 0.000 -1.097) 1.853 1.979 ( -2.731 0.000 2.492) 3.697 1.996 ( 2.672 0.000 -0.938) 2.831 2.048 ( 1.553 0.000 0.436) 1.613 2.078 ( 0.347 0.000 1.805) 1.838 2.081 ( -1.271 0.000 1.276) 1.801 2.123 ( 2.324 0.000 3.470) 4.176 2.141 ( -0.183 0.000 1.664) 1.674 2.165 ( -3.325 0.000 -3.215) 4.625 2.208 ( 2.126 0.000 -1.535) 2.622 2.229 ( 2.567 0.000 -1.528) 2.988 2.257 ( 2.658 0.000 -1.118) 2.884 2.291 ( -0.796 0.000 -0.237) 0.830 2.331 ( -2.417 0.000 -1.205) 2.700 2.352 ( -0.303 0.000 1.746) 1.772 2.373 ( 0.378 0.000 0.099) 0.391 2.382 ( -0.141 0.000 -0.590) 0.607 2.412 ( 1.157 0.000 0.811) 1.413 2.432 ( 1.044 0.000 -0.373) 1.109 2.481 ( 0.560 0.000 -0.814) 0.988 2.489 ( 1.077 0.000 -0.910) 1.410 2.495 ( 0.333 0.000 2.131) 2.156 2.511 ( 0.917 0.000 0.278) 0.958 2.532 ( -4.034 0.000 0.613) 4.080 2.580 ( -1.896 0.000 -0.340) 1.926 2.618 ( -1.930 0.000 0.214) 1.942 2.661 ( 0.767 0.000 -1.733) 1.895 2.679 ( -1.779 0.000 -0.685) 1.906 2.691 ( -0.293 0.000 1.151) 1.188 2.722 ( 0.482 0.000 -0.609) 0.777 2.759 ( 2.394 0.000 -0.246) 2.407 2.790 ( 0.289 0.000 -1.406) 1.435 2.809 ( -2.413 0.000 2.782) 3.683 2.827 ( -2.079 0.000 0.525) 2.145 2.859 ( -1.283 0.000 -0.126) 1.290 2.887 ( -1.433 0.000 -1.936) 2.408 2.926 ( -0.503 0.000 2.137) 2.195 2.937 ( 0.272 0.000 0.219) 0.349 2.998 ( 2.392 0.000 -5.258) 5.776 3.032 ( 2.733 0.000 -3.578) 4.503 3.144 ( 2.029 0.000 0.508) 2.092 3.154 ( 1.230 0.000 0.213) 1.249 3.231 ( 0.887 0.000 -0.012) 0.887 3.250 ( 3.712 0.000 2.203) 4.316 3.266 ( 1.288 0.000 -1.778) 2.196 3.283 ( 0.309 0.000 -1.043) 1.088 3.297 ( -1.644 0.000 2.952) 3.379 3.361 ( 0.203 0.000 1.362) 1.377 3.406 ( 1.219 0.000 3.402) 3.614 3.422 ( 1.703 0.000 -3.146) 3.577 3.554 ( 0.868 0.000 2.065) 2.240 3.646 ( 3.550 0.000 -2.175) 4.163 3.761 ( 2.594 0.000 -0.615) 2.666 3.775 ( -2.293 0.000 2.396) 3.317 3.944 ( -6.921 0.000 0.790) 6.966 4.052 ( -7.363 0.000 -3.461) 8.136 ======================= Grid point 53 (20/40) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( -1.082 0.000 0.179) 1.097 0.568 ( -0.564 0.000 -4.828) 4.861 0.606 ( 6.606 0.000 -0.397) 6.618 0.639 ( -4.360 0.000 -3.213) 5.416 0.775 ( 2.004 0.000 3.195) 3.772 0.781 ( 2.079 0.000 1.187) 2.394 0.834 ( -3.143 0.000 3.656) 4.821 0.843 ( -1.151 0.000 2.524) 2.774 0.869 ( 1.381 0.000 2.986) 3.290 0.956 ( 3.597 0.000 -4.105) 5.458 0.996 ( -7.644 0.000 5.127) 9.205 0.999 ( 3.439 0.000 7.284) 8.055 1.055 ( -1.143 0.000 1.698) 2.047 1.073 ( 1.221 0.000 -0.220) 1.241 1.120 ( -2.691 0.000 -1.285) 2.982 1.153 ( -5.171 0.000 -5.503) 7.552 1.161 ( 7.493 0.000 -0.130) 7.494 1.208 ( -7.690 0.000 -0.255) 7.695 1.251 ( 0.014 0.000 -4.118) 4.118 1.259 ( 5.533 0.000 -2.193) 5.952 1.273 ( 0.719 0.000 -1.214) 1.411 1.321 ( 2.054 0.000 0.467) 2.106 1.350 ( 3.535 0.000 -5.080) 6.189 1.361 ( -5.181 0.000 -1.264) 5.333 1.412 ( 0.175 0.000 -0.274) 0.325 1.414 ( -0.445 0.000 -0.231) 0.501 1.433 ( 0.995 0.000 -1.880) 2.127 1.441 ( 0.380 0.000 -2.111) 2.145 1.468 ( -2.133 0.000 -3.651) 4.229 1.490 ( 1.652 0.000 -4.260) 4.569 1.543 ( 2.131 0.000 0.543) 2.199 1.568 ( 0.734 0.000 -0.166) 0.753 1.583 ( -2.082 0.000 -2.749) 3.448 1.590 ( 1.521 0.000 -1.570) 2.186 1.614 ( -3.380 0.000 -0.384) 3.402 1.623 ( 0.306 0.000 0.767) 0.826 1.649 ( 1.878 0.000 0.214) 1.890 1.655 ( -1.168 0.000 -1.590) 1.973 1.673 ( 0.095 0.000 2.959) 2.960 1.703 ( 0.417 0.000 0.368) 0.556 1.716 ( -0.799 0.000 0.493) 0.939 1.749 ( 2.697 0.000 0.592) 2.762 1.778 ( 3.861 0.000 -0.995) 3.987 1.786 ( -1.789 0.000 3.425) 3.864 1.802 ( -3.290 0.000 0.028) 3.290 1.808 ( 1.836 0.000 1.574) 2.418 1.850 ( 3.559 0.000 4.483) 5.724 1.861 ( -6.309 0.000 8.211) 10.355 1.916 ( -2.752 0.000 0.922) 2.902 1.935 ( -2.339 0.000 1.996) 3.075 1.956 ( -1.883 0.000 0.692) 2.006 1.968 ( 0.599 0.000 1.665) 1.770 1.995 ( 1.665 0.000 1.327) 2.129 1.999 ( 4.049 0.000 0.473) 4.077 2.028 ( 1.004 0.000 1.925) 2.171 2.056 ( -0.360 0.000 -0.611) 0.709 2.068 ( -0.865 0.000 -2.000) 2.179 2.077 ( 0.267 0.000 -1.939) 1.957 2.099 ( -0.359 0.000 0.330) 0.487 2.159 ( -1.656 0.000 1.098) 1.987 2.183 ( -0.105 0.000 2.413) 2.416 2.189 ( 1.044 0.000 -5.144) 5.249 2.239 ( 0.864 0.000 -1.463) 1.699 2.278 ( 1.136 0.000 -0.646) 1.307 2.318 ( 1.403 0.000 -0.097) 1.406 2.325 ( 0.308 0.000 3.312) 3.326 2.352 ( -1.908 0.000 1.083) 2.194 2.356 ( 0.905 0.000 0.164) 0.920 2.377 ( 0.670 0.000 0.018) 0.670 2.453 ( 1.506 0.000 2.504) 2.922 2.456 ( 2.361 0.000 -5.005) 5.534 2.475 ( -2.297 0.000 -0.845) 2.447 2.478 ( -0.580 0.000 3.083) 3.137 2.498 ( -2.966 0.000 3.847) 4.858 2.516 ( 1.119 0.000 -0.910) 1.442 2.533 ( 1.127 0.000 0.401) 1.196 2.559 ( -0.799 0.000 0.158) 0.815 2.596 ( -1.267 0.000 0.839) 1.520 2.621 ( 0.624 0.000 -2.856) 2.924 2.679 ( 0.415 0.000 -2.223) 2.261 2.686 ( 1.676 0.000 1.837) 2.487 2.735 ( -2.966 0.000 -2.622) 3.959 2.743 ( 2.403 0.000 -0.053) 2.404 2.791 ( -1.340 0.000 -3.945) 4.166 2.811 ( -1.165 0.000 2.250) 2.534 2.829 ( -0.286 0.000 1.248) 1.281 2.843 ( 1.669 0.000 2.159) 2.729 2.855 ( 0.692 0.000 -1.430) 1.588 2.882 ( -2.926 0.000 -1.071) 3.116 2.933 ( -3.078 0.000 3.443) 4.618 2.968 ( 2.620 0.000 -7.050) 7.521 3.022 ( 1.263 0.000 -3.885) 4.085 3.166 ( 0.456 0.000 0.329) 0.563 3.167 ( -0.280 0.000 0.263) 0.385 3.236 ( 1.295 0.000 -0.923) 1.591 3.241 ( -1.301 0.000 -2.092) 2.464 3.307 ( -1.241 0.000 2.400) 2.702 3.310 ( 2.372 0.000 1.162) 2.641 3.355 ( -1.763 0.000 0.644) 1.877 3.374 ( 1.063 0.000 4.551) 4.674 3.420 ( 3.593 0.000 -0.559) 3.636 3.436 ( -1.953 0.000 1.805) 2.660 3.590 ( -0.857 0.000 2.796) 2.925 3.677 ( 3.494 0.000 -4.078) 5.370 3.755 ( -0.721 0.000 0.960) 1.201 3.769 ( -0.538 0.000 -1.454) 1.550 3.868 ( -5.322 0.000 2.618) 5.931 3.959 ( 2.210 0.000 -3.847) 4.437 ======================= Grid point 55 (21/40) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( -12.401 0.000 0.960) 12.438 0.413 ( -11.150 0.000 -1.637) 11.270 0.523 ( -5.376 0.000 -1.225) 5.514 0.692 ( 0.860 0.000 2.015) 2.191 0.745 ( -11.934 0.000 0.710) 11.955 0.789 ( -1.085 0.000 -2.010) 2.284 0.794 ( -8.731 0.000 3.765) 9.508 0.870 ( 2.115 0.000 1.455) 2.567 0.907 ( -3.083 0.000 -5.156) 6.007 0.961 ( 5.219 0.000 -3.534) 6.303 0.991 ( 5.731 0.000 0.537) 5.756 1.028 ( -2.861 0.000 0.210) 2.869 1.033 ( 0.943 0.000 -3.473) 3.599 1.069 ( -0.320 0.000 2.044) 2.069 1.114 ( 1.331 0.000 3.205) 3.471 1.162 ( 1.268 0.000 4.600) 4.772 1.168 ( 4.597 0.000 2.296) 5.139 1.184 ( -0.861 0.000 -5.066) 5.139 1.249 ( 0.049 0.000 -0.514) 0.516 1.275 ( 4.171 0.000 0.812) 4.250 1.296 ( 1.270 0.000 -2.184) 2.527 1.324 ( -0.144 0.000 -0.281) 0.316 1.346 ( 5.996 0.000 -0.064) 5.996 1.353 ( -0.885 0.000 6.950) 7.006 1.401 ( -2.072 0.000 0.466) 2.124 1.424 ( -0.433 0.000 -1.742) 1.795 1.435 ( 0.632 0.000 -1.615) 1.734 1.442 ( -0.882 0.000 2.421) 2.577 1.494 ( 1.866 0.000 -1.020) 2.127 1.516 ( 8.600 0.000 -3.607) 9.326 1.533 ( 0.048 0.000 -0.329) 0.333 1.561 ( -0.858 0.000 -1.684) 1.890 1.565 ( 0.270 0.000 0.091) 0.285 1.574 ( 2.072 0.000 -2.316) 3.108 1.632 ( 1.660 0.000 0.666) 1.788 1.650 ( 2.197 0.000 1.955) 2.941 1.652 ( 1.545 0.000 0.312) 1.576 1.664 ( -1.180 0.000 0.227) 1.202 1.686 ( -2.848 0.000 3.360) 4.405 1.701 ( -1.300 0.000 -3.326) 3.571 1.721 ( 1.450 0.000 -2.464) 2.859 1.745 ( -3.130 0.000 -1.548) 3.492 1.762 ( -0.327 0.000 -1.506) 1.541 1.812 ( -2.213 0.000 2.629) 3.437 1.816 ( -0.249 0.000 3.234) 3.244 1.831 ( 2.620 0.000 -0.346) 2.643 1.856 ( 1.605 0.000 -2.310) 2.813 1.874 ( -2.618 0.000 7.191) 7.652 1.884 ( 1.757 0.000 0.682) 1.885 1.936 ( -2.926 0.000 2.113) 3.609 1.962 ( -1.334 0.000 -1.660) 2.130 1.974 ( -3.533 0.000 0.197) 3.539 1.977 ( 3.535 0.000 -1.711) 3.927 2.012 ( -2.636 0.000 -2.524) 3.650 2.038 ( 1.362 0.000 1.373) 1.934 2.055 ( 0.301 0.000 -2.312) 2.332 2.070 ( 1.848 0.000 -0.487) 1.911 2.080 ( 0.007 0.000 2.456) 2.456 2.115 ( -0.492 0.000 0.834) 0.968 2.166 ( -3.980 0.000 2.357) 4.625 2.171 ( 2.333 0.000 -4.113) 4.729 2.204 ( 6.494 0.000 -0.319) 6.501 2.247 ( -1.570 0.000 -3.398) 3.743 2.266 ( 1.290 0.000 2.950) 3.220 2.305 ( -1.025 0.000 -2.201) 2.428 2.314 ( -1.985 0.000 1.321) 2.384 2.354 ( -0.927 0.000 -0.817) 1.236 2.368 ( -1.187 0.000 0.364) 1.242 2.390 ( -0.257 0.000 -0.073) 0.267 2.418 ( 0.463 0.000 -3.431) 3.462 2.442 ( 0.812 0.000 -0.810) 1.147 2.489 ( -0.936 0.000 0.689) 1.162 2.500 ( 1.712 0.000 -0.333) 1.744 2.503 ( -0.524 0.000 2.779) 2.828 2.515 ( 0.065 0.000 -2.027) 2.028 2.556 ( 1.455 0.000 0.762) 1.642 2.578 ( 2.265 0.000 2.085) 3.078 2.620 ( 2.775 0.000 -2.901) 4.015 2.643 ( 1.255 0.000 4.760) 4.923 2.648 ( -0.099 0.000 -2.322) 2.324 2.695 ( -0.457 0.000 -0.840) 0.956 2.713 ( -1.638 0.000 -0.854) 1.847 2.757 ( 2.854 0.000 3.805) 4.756 2.781 ( 0.930 0.000 0.195) 0.950 2.806 ( -1.820 0.000 1.184) 2.171 2.849 ( 0.549 0.000 -1.556) 1.650 2.854 ( -0.487 0.000 1.507) 1.584 2.867 ( 1.191 0.000 1.391) 1.831 2.887 ( -1.587 0.000 -3.260) 3.626 2.908 ( 2.227 0.000 2.678) 3.483 2.944 ( -0.817 0.000 -0.000) 0.817 2.995 ( 0.319 0.000 -2.853) 2.871 3.152 ( -1.555 0.000 -0.168) 1.564 3.167 ( -0.945 0.000 -1.000) 1.376 3.200 ( -1.366 0.000 1.086) 1.745 3.250 ( 0.271 0.000 0.286) 0.394 3.289 ( -1.969 0.000 -1.603) 2.539 3.340 ( 0.606 0.000 -0.672) 0.905 3.340 ( -2.927 0.000 3.722) 4.735 3.381 ( 0.668 0.000 -0.244) 0.711 3.385 ( -3.456 0.000 -2.858) 4.485 3.487 ( 1.656 0.000 -2.415) 2.928 3.568 ( -4.062 0.000 3.973) 5.682 3.646 ( 0.387 0.000 -6.901) 6.912 3.750 ( -1.775 0.000 -1.146) 2.113 3.787 ( 3.167 0.000 1.420) 3.471 3.888 ( 1.409 0.000 10.044) 10.143 3.987 ( 4.763 0.000 -3.417) 5.862 ======================= Grid point 56 (22/40) ======================= q-point: (-0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.241 ( -10.937 0.000 6.325) 12.634 0.249 ( -9.758 0.000 8.461) 12.916 0.438 ( -3.522 0.000 -0.898) 3.635 0.520 ( -19.828 0.000 15.370) 25.087 0.664 ( -1.336 0.000 -5.336) 5.501 0.726 ( -7.865 0.000 -5.268) 9.466 0.728 ( -0.239 0.000 -7.413) 7.417 0.796 ( -0.559 0.000 2.315) 2.382 0.918 ( 1.815 0.000 2.039) 2.730 0.985 ( 0.935 0.000 -2.445) 2.618 0.988 ( -0.845 0.000 -3.049) 3.164 1.000 ( -0.876 0.000 -0.085) 0.881 1.106 ( 6.762 0.000 -2.205) 7.112 1.126 ( -0.820 0.000 -0.259) 0.860 1.151 ( 5.285 0.000 1.888) 5.612 1.152 ( -0.397 0.000 -0.136) 0.419 1.196 ( 1.080 0.000 4.001) 4.144 1.283 ( 2.680 0.000 0.790) 2.794 1.290 ( 1.203 0.000 -2.116) 2.435 1.307 ( 5.938 0.000 0.201) 5.941 1.342 ( 3.678 0.000 1.726) 4.063 1.347 ( 0.430 0.000 1.454) 1.517 1.363 ( -2.533 0.000 -1.932) 3.186 1.396 ( -4.641 0.000 0.397) 4.658 1.407 ( -1.003 0.000 5.079) 5.177 1.426 ( -0.302 0.000 1.601) 1.630 1.438 ( 0.659 0.000 2.452) 2.539 1.449 ( 3.726 0.000 -2.538) 4.508 1.497 ( -1.631 0.000 1.349) 2.116 1.527 ( -0.692 0.000 -5.375) 5.420 1.533 ( -1.492 0.000 -2.230) 2.683 1.536 ( -1.290 0.000 -1.356) 1.871 1.561 ( 1.163 0.000 -2.312) 2.589 1.604 ( -1.068 0.000 -2.971) 3.157 1.617 ( 2.528 0.000 -0.589) 2.596 1.620 ( 1.715 0.000 -1.705) 2.418 1.647 ( -1.079 0.000 -0.011) 1.079 1.663 ( 1.805 0.000 -1.568) 2.391 1.669 ( 0.465 0.000 0.095) 0.475 1.690 ( 0.759 0.000 0.862) 1.148 1.696 ( -0.175 0.000 -0.377) 0.416 1.753 ( 1.089 0.000 4.336) 4.470 1.766 ( 1.333 0.000 1.697) 2.158 1.825 ( -1.748 0.000 2.370) 2.945 1.832 ( -1.011 0.000 -1.158) 1.537 1.852 ( -1.596 0.000 -2.405) 2.886 1.856 ( -2.438 0.000 1.524) 2.875 1.887 ( -4.284 0.000 1.877) 4.677 1.902 ( -0.962 0.000 0.772) 1.233 1.907 ( -3.084 0.000 -0.243) 3.094 1.920 ( 3.120 0.000 -0.429) 3.149 1.971 ( -2.103 0.000 2.626) 3.364 1.984 ( -1.462 0.000 -2.043) 2.512 2.029 ( 2.458 0.000 0.136) 2.462 2.035 ( 9.335 0.000 0.086) 9.336 2.061 ( 0.877 0.000 1.698) 1.911 2.071 ( 2.650 0.000 0.005) 2.650 2.123 ( -3.117 0.000 2.158) 3.791 2.129 ( 0.160 0.000 -4.152) 4.155 2.152 ( 1.946 0.000 2.359) 3.058 2.180 ( 1.904 0.000 0.399) 1.945 2.196 ( 0.269 0.000 -2.254) 2.270 2.209 ( 1.582 0.000 -4.936) 5.184 2.265 ( -1.245 0.000 -2.874) 3.132 2.299 ( -0.156 0.000 0.313) 0.350 2.321 ( -0.336 0.000 2.658) 2.679 2.347 ( -0.997 0.000 0.286) 1.037 2.353 ( -1.720 0.000 0.466) 1.782 2.388 ( -0.952 0.000 0.498) 1.075 2.390 ( 1.072 0.000 1.228) 1.630 2.437 ( 3.116 0.000 -6.287) 7.017 2.452 ( -3.601 0.000 -1.915) 4.079 2.492 ( 0.504 0.000 -0.196) 0.541 2.515 ( -0.401 0.000 -3.148) 3.174 2.520 ( 0.582 0.000 -0.705) 0.914 2.600 ( 1.646 0.000 1.079) 1.968 2.628 ( 3.558 0.000 -3.026) 4.671 2.637 ( 0.986 0.000 2.996) 3.154 2.649 ( 0.369 0.000 0.941) 1.011 2.675 ( -1.666 0.000 1.310) 2.119 2.701 ( -2.754 0.000 -3.030) 4.095 2.715 ( 0.070 0.000 1.237) 1.239 2.733 ( 0.669 0.000 1.644) 1.775 2.767 ( -1.034 0.000 0.904) 1.374 2.835 ( -2.641 0.000 4.463) 5.186 2.852 ( 0.867 0.000 0.232) 0.897 2.867 ( -0.089 0.000 3.724) 3.725 2.877 ( 2.543 0.000 -1.137) 2.786 2.906 ( 2.173 0.000 1.299) 2.531 2.944 ( -0.537 0.000 -0.354) 0.643 2.953 ( 0.056 0.000 1.079) 1.081 2.975 ( -0.118 0.000 -1.433) 1.438 3.119 ( -1.699 0.000 -0.821) 1.887 3.132 ( -1.631 0.000 -0.899) 1.863 3.200 ( -4.992 0.000 -2.686) 5.668 3.232 ( -2.688 0.000 -0.310) 2.705 3.242 ( -1.951 0.000 -4.406) 4.819 3.256 ( -0.833 0.000 1.641) 1.840 3.333 ( 0.066 0.000 -0.745) 0.748 3.347 ( -2.340 0.000 3.891) 4.540 3.389 ( 1.503 0.000 -1.970) 2.478 3.433 ( -1.121 0.000 -3.838) 3.998 3.563 ( -1.370 0.000 -2.686) 3.015 3.575 ( -1.495 0.000 2.678) 3.067 3.722 ( -1.107 0.000 0.787) 1.358 3.835 ( 1.721 0.000 -2.298) 2.871 4.040 ( 4.690 0.000 0.908) 4.777 4.124 ( 11.657 0.000 11.418) 16.317 ======================= Grid point 57 (23/40) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( 1.451 5.271 9.542) 10.998 0.332 ( -1.784 5.312 8.112) 9.860 0.429 ( 1.451 1.310 -1.576) 2.511 0.521 ( -0.427 -0.190 -0.392) 0.610 0.596 ( 0.614 3.625 -8.445) 9.211 0.664 ( -1.373 3.763 -8.518) 9.413 0.719 ( -4.612 11.913 15.483) 20.073 0.885 ( 2.910 -1.190 3.226) 4.504 0.908 ( 0.716 -1.655 0.497) 1.871 0.925 ( -0.308 -2.311 -0.197) 2.339 0.946 ( 0.381 -1.080 -1.772) 2.110 1.036 ( 2.089 -0.351 -0.346) 2.146 1.107 ( 2.047 -1.752 -0.688) 2.780 1.125 ( -1.393 -1.578 -0.679) 2.212 1.145 ( 3.498 -2.025 2.667) 4.842 1.224 ( -2.042 0.834 -0.940) 2.398 1.238 ( -2.127 -1.164 0.240) 2.437 1.256 ( 1.521 -2.676 0.150) 3.082 1.260 ( -0.257 -1.064 -1.652) 1.981 1.282 ( -2.030 -0.081 -1.061) 2.292 1.305 ( -1.291 0.295 -2.288) 2.644 1.330 ( -0.198 0.539 -5.098) 5.131 1.358 ( -1.948 -2.758 1.569) 3.723 1.378 ( 1.998 -1.588 2.551) 3.608 1.405 ( -0.580 -1.206 1.233) 1.819 1.417 ( -0.543 -0.719 2.092) 2.278 1.430 ( -0.391 0.184 0.074) 0.438 1.472 ( 1.054 -0.965 0.302) 1.461 1.488 ( 1.595 0.844 0.403) 1.849 1.512 ( 0.740 -0.742 -0.597) 1.206 1.513 ( 2.445 -2.335 0.500) 3.417 1.542 ( 1.319 -0.704 -0.267) 1.519 1.576 ( -3.275 1.780 0.132) 3.730 1.593 ( -1.060 -0.996 0.042) 1.455 1.597 ( -1.167 -1.570 -2.644) 3.289 1.635 ( 0.230 -0.260 -0.901) 0.966 1.652 ( 1.122 0.172 -1.110) 1.587 1.660 ( -0.449 -1.133 -2.214) 2.527 1.668 ( -2.125 -0.082 -2.234) 3.084 1.690 ( 0.543 1.050 -1.527) 1.931 1.722 ( 1.012 2.437 1.954) 3.283 1.750 ( 3.001 0.253 -1.305) 3.283 1.768 ( 2.178 -2.701 1.171) 3.662 1.801 ( -2.896 0.903 -1.745) 3.499 1.823 ( -2.264 -1.580 1.957) 3.384 1.851 ( -0.499 -1.252 0.373) 1.398 1.860 ( -0.960 2.142 0.875) 2.505 1.885 ( 0.907 0.752 3.084) 3.301 1.891 ( 2.263 0.374 1.110) 2.548 1.915 ( -1.483 -0.148 -0.591) 1.603 1.936 ( 0.726 -1.629 -0.998) 2.044 1.960 ( -0.104 1.492 -2.003) 2.500 1.990 ( -1.071 -1.219 -1.190) 2.012 2.009 ( 0.111 1.101 0.746) 1.335 2.039 ( -3.513 -1.210 3.216) 4.914 2.056 ( 1.663 -1.142 -1.984) 2.829 2.093 ( -1.422 0.044 -0.918) 1.694 2.105 ( 0.462 1.892 -1.256) 2.317 2.155 ( 0.679 -2.638 -1.682) 3.202 2.168 ( 1.014 -1.350 -2.403) 2.937 2.174 ( -4.450 2.328 2.272) 5.512 2.224 ( 3.712 1.285 -0.850) 4.019 2.249 ( 3.938 0.335 2.251) 4.548 2.260 ( -1.622 0.427 2.941) 3.386 2.291 ( 1.366 0.838 1.012) 1.896 2.315 ( 1.001 0.807 -2.824) 3.103 2.366 ( -1.237 0.192 1.459) 1.923 2.384 ( -0.813 1.331 1.758) 2.350 2.394 ( 1.273 0.297 0.551) 1.419 2.410 ( 1.383 0.521 -2.765) 3.135 2.429 ( 1.206 1.706 -2.132) 2.985 2.449 ( 0.020 1.428 -0.720) 1.600 2.471 ( -1.307 1.504 -1.387) 2.428 2.488 ( 1.430 1.313 -2.363) 3.058 2.559 ( -0.642 0.082 1.390) 1.534 2.570 ( 1.239 -0.449 -0.061) 1.319 2.614 ( -2.683 -1.554 1.761) 3.566 2.634 ( -1.063 -0.967 -1.142) 1.835 2.657 ( 1.650 -1.580 -0.402) 2.320 2.678 ( 0.208 0.827 2.190) 2.350 2.703 ( 0.548 -0.795 -1.978) 2.201 2.718 ( -2.578 0.498 0.574) 2.688 2.743 ( 0.873 -0.893 0.183) 1.263 2.776 ( -1.358 0.798 -0.027) 1.575 2.848 ( 0.116 -3.101 -0.401) 3.129 2.849 ( 0.755 -2.021 2.370) 3.205 2.862 ( -1.931 1.502 -1.630) 2.939 2.897 ( 0.471 1.684 2.570) 3.108 2.906 ( 0.768 -1.109 -0.455) 1.424 2.946 ( 0.499 1.521 -0.479) 1.671 2.982 ( -2.846 1.908 2.399) 4.182 3.018 ( 3.202 1.875 0.064) 3.711 3.063 ( -3.113 0.805 1.372) 3.496 3.107 ( 1.844 0.584 -1.873) 2.692 3.151 ( 1.323 -0.971 1.153) 2.006 3.181 ( -0.820 -0.446 -1.358) 1.647 3.252 ( 1.310 0.535 2.928) 3.252 3.292 ( -0.470 -0.098 2.475) 2.521 3.317 ( -1.122 -1.649 1.331) 2.398 3.352 ( 0.510 2.317 -2.954) 3.788 3.396 ( -1.375 0.727 -0.869) 1.781 3.429 ( 2.407 2.238 -2.434) 4.090 3.527 ( -0.603 -2.820 2.218) 3.638 3.599 ( 1.679 0.701 -3.807) 4.219 3.738 ( 0.001 1.124 1.525) 1.895 3.788 ( -0.885 -0.100 -2.949) 3.081 4.076 ( -0.026 -5.044 5.990) 7.831 4.151 ( -1.662 -5.283 -0.986) 5.626 ======================= Grid point 58 (24/40) ======================= q-point: ( 0.17 0.17 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 5.611 2.268 1.676) 6.280 0.450 ( 5.060 3.388 -2.766) 6.688 0.498 ( 5.451 2.271 -7.832) 9.809 0.509 ( 5.897 2.694 7.604) 9.993 0.600 ( 2.326 4.024 0.646) 4.692 0.616 ( 3.672 3.224 1.608) 5.144 0.837 ( -1.463 -0.112 2.095) 2.557 0.864 ( 1.759 -0.805 1.921) 2.726 0.937 ( 1.245 -1.071 -0.753) 1.806 0.953 ( 2.104 -0.839 0.044) 2.266 1.008 ( 2.007 1.305 -0.247) 2.407 1.032 ( -1.230 0.758 -2.504) 2.891 1.064 ( 1.390 -2.273 -1.488) 3.051 1.100 ( -1.966 1.242 -7.999) 8.330 1.143 ( -0.640 1.474 0.563) 1.702 1.194 ( -3.588 0.290 0.873) 3.704 1.209 ( -1.476 0.328 0.993) 1.809 1.248 ( -0.265 -1.731 1.826) 2.530 1.266 ( 2.160 -0.525 3.888) 4.479 1.276 ( 0.109 -1.914 -0.141) 1.922 1.284 ( -0.686 0.173 0.583) 0.916 1.329 ( -2.452 -0.196 2.145) 3.264 1.354 ( -2.294 0.118 -0.169) 2.303 1.394 ( 1.742 -2.789 0.401) 3.313 1.400 ( -0.469 -2.954 0.137) 2.994 1.415 ( 0.982 -0.366 -0.716) 1.269 1.452 ( -0.725 -1.814 0.970) 2.181 1.473 ( 0.628 -0.221 -3.159) 3.229 1.479 ( -0.270 -3.116 -1.110) 3.319 1.487 ( -0.511 -1.008 -0.061) 1.132 1.514 ( -0.780 2.160 -1.456) 2.719 1.545 ( -0.091 0.042 -2.485) 2.487 1.573 ( -1.784 0.413 0.662) 1.947 1.593 ( 0.082 0.724 2.621) 2.720 1.613 ( 1.333 0.770 0.953) 1.811 1.624 ( -0.545 -2.149 2.900) 3.650 1.631 ( 1.440 -0.167 2.669) 3.037 1.645 ( 1.492 -0.856 -0.569) 1.812 1.665 ( 1.106 -0.784 -2.778) 3.091 1.694 ( 0.173 -0.652 -0.280) 0.731 1.707 ( -2.458 0.003 -1.701) 2.990 1.728 ( -1.408 -1.795 -2.649) 3.496 1.785 ( 0.571 -1.419 0.648) 1.661 1.802 ( -1.545 -1.342 0.371) 2.080 1.817 ( -0.776 -1.224 0.827) 1.669 1.835 ( -2.528 -1.012 1.561) 3.138 1.865 ( -0.496 -0.507 0.767) 1.045 1.894 ( 0.046 -0.452 -2.418) 2.461 1.909 ( 1.963 -0.708 1.295) 2.456 1.919 ( 1.200 2.323 -2.255) 3.452 1.941 ( -1.720 2.588 2.373) 3.910 1.960 ( 2.306 1.872 2.212) 3.704 1.994 ( 0.504 -0.709 -1.368) 1.621 2.010 ( -2.195 -0.050 0.221) 2.207 2.017 ( 0.875 -1.484 0.835) 1.914 2.048 ( -0.904 0.851 0.677) 1.414 2.076 ( -0.680 1.321 1.727) 2.278 2.100 ( -1.952 2.208 -0.255) 2.958 2.119 ( -2.918 -0.343 2.764) 4.034 2.130 ( -1.905 2.612 -2.019) 3.812 2.187 ( 1.613 -1.937 -2.019) 3.229 2.225 ( -1.022 -1.179 -1.785) 2.371 2.260 ( -1.686 1.885 -0.160) 2.534 2.273 ( 2.091 0.631 -2.913) 3.641 2.288 ( -0.956 -0.760 0.325) 1.264 2.331 ( 1.699 0.811 -0.686) 2.004 2.340 ( -1.540 1.429 2.376) 3.172 2.365 ( -2.563 -0.093 -1.683) 3.068 2.398 ( 0.665 -0.349 -0.629) 0.980 2.415 ( 1.195 1.376 -0.557) 1.906 2.449 ( 2.848 1.413 0.604) 3.236 2.463 ( 0.882 2.001 -0.194) 2.195 2.475 ( 0.342 1.860 -1.030) 2.154 2.496 ( 3.504 0.519 -0.974) 3.673 2.523 ( -2.724 0.478 -0.178) 2.771 2.588 ( -1.467 -0.747 0.204) 1.659 2.615 ( -1.376 -0.757 0.791) 1.758 2.621 ( 0.252 -2.327 -0.218) 2.351 2.646 ( -0.709 -0.463 0.618) 1.048 2.675 ( -1.782 -0.593 -1.397) 2.341 2.692 ( 0.552 -0.226 -0.211) 0.633 2.721 ( -0.597 0.364 1.182) 1.373 2.729 ( -0.782 0.265 1.133) 1.402 2.783 ( -0.024 -2.166 4.184) 4.712 2.823 ( -0.345 -1.209 -1.867) 2.251 2.862 ( -0.835 -1.160 0.611) 1.554 2.871 ( 1.114 1.417 1.325) 2.237 2.891 ( -0.767 -0.068 -0.544) 0.943 2.906 ( -1.397 -0.043 -1.780) 2.263 2.950 ( -1.238 1.682 0.240) 2.102 2.969 ( 1.792 1.088 1.365) 2.502 3.044 ( 0.459 0.917 -0.382) 1.094 3.096 ( 3.703 0.694 0.558) 3.809 3.129 ( 2.247 0.251 -0.469) 2.309 3.188 ( 3.618 -0.304 -1.788) 4.047 3.214 ( 4.278 -1.072 0.421) 4.430 3.277 ( -1.464 -0.104 -4.679) 4.904 3.295 ( -1.560 0.262 1.590) 2.243 3.311 ( 0.089 0.202 2.287) 2.298 3.331 ( 0.905 0.014 1.152) 1.465 3.369 ( -1.801 1.619 0.365) 2.449 3.447 ( 3.029 1.479 -2.137) 3.991 3.529 ( -1.200 -0.882 0.615) 1.611 3.609 ( 3.132 -1.478 -2.001) 3.999 3.752 ( -0.089 1.004 -0.341) 1.064 3.770 ( 0.853 1.022 1.567) 2.056 4.039 ( -7.222 -2.617 0.831) 7.726 4.121 ( -3.413 -4.443 1.014) 5.694 ======================= Grid point 60 (25/40) ======================= q-point: ( 0.33 0.17 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 9.150 3.970 -4.972) 11.145 0.525 ( 7.860 2.979 -3.706) 9.186 0.564 ( 8.064 3.353 -2.613) 9.116 0.645 ( 1.210 3.453 4.774) 6.015 0.689 ( 3.915 2.526 4.380) 6.395 0.729 ( 4.799 -1.755 2.635) 5.749 0.820 ( -0.052 1.756 1.913) 2.597 0.882 ( -3.831 -1.259 0.315) 4.045 0.898 ( -3.177 0.048 1.114) 3.368 0.931 ( -4.847 1.702 -0.446) 5.157 0.993 ( -0.199 -2.013 0.309) 2.046 1.009 ( 1.327 -0.071 -1.378) 1.914 1.044 ( 2.886 1.268 -3.388) 4.628 1.105 ( 2.771 0.145 -3.527) 4.487 1.132 ( -2.995 0.424 -2.528) 3.942 1.144 ( -0.057 -2.424 2.174) 3.257 1.197 ( -2.317 0.674 2.432) 3.425 1.228 ( -0.221 -2.336 -1.587) 2.833 1.255 ( -0.693 -0.722 0.221) 1.025 1.286 ( -2.309 2.477 2.283) 4.084 1.295 ( 0.809 0.959 -3.693) 3.901 1.304 ( -1.207 1.095 -0.174) 1.639 1.371 ( -1.035 -2.959 -2.948) 4.303 1.392 ( 1.365 -1.991 0.742) 2.525 1.403 ( -0.112 -1.448 -0.478) 1.529 1.418 ( 0.891 -3.242 -2.239) 4.039 1.448 ( 0.051 -2.229 2.794) 3.574 1.471 ( 1.093 -2.099 -0.674) 2.460 1.488 ( 2.745 0.410 0.528) 2.825 1.503 ( 1.642 0.463 -3.556) 3.944 1.514 ( -0.886 -2.007 0.665) 2.292 1.544 ( -0.456 1.497 -0.746) 1.734 1.550 ( -0.966 -0.712 0.417) 1.271 1.589 ( 0.397 0.073 2.039) 2.079 1.616 ( -0.800 0.393 -1.483) 1.731 1.639 ( 0.440 -0.738 -2.882) 3.007 1.645 ( -0.433 0.554 2.169) 2.280 1.656 ( 0.499 -1.203 0.744) 1.500 1.670 ( -0.292 0.525 0.190) 0.630 1.684 ( 0.278 -2.488 -0.199) 2.511 1.698 ( 0.076 0.385 -0.478) 0.619 1.709 ( -0.140 0.218 2.051) 2.067 1.764 ( -2.297 -2.217 2.228) 3.893 1.793 ( -0.135 0.089 1.517) 1.525 1.796 ( -1.789 -1.814 0.796) 2.669 1.827 ( -1.915 -1.673 -0.501) 2.592 1.844 ( -2.877 -0.453 0.941) 3.061 1.892 ( 0.453 -1.100 0.065) 1.191 1.909 ( -2.721 2.773 0.204) 3.890 1.932 ( 0.423 2.876 -0.964) 3.062 1.950 ( -1.652 -2.500 2.977) 4.224 1.959 ( 0.924 1.561 2.622) 3.188 1.985 ( -0.672 0.767 -2.173) 2.401 2.007 ( 0.169 3.846 -0.332) 3.864 2.028 ( -0.517 -0.487 -1.264) 1.449 2.039 ( -0.668 3.190 0.758) 3.346 2.071 ( 0.664 0.034 1.281) 1.444 2.083 ( 0.160 1.778 2.315) 2.923 2.111 ( -2.688 -1.558 1.935) 3.660 2.127 ( 0.043 0.515 1.751) 1.826 2.194 ( 2.080 -1.352 -0.035) 2.481 2.205 ( 1.353 0.118 -3.348) 3.613 2.220 ( -0.264 0.517 -1.386) 1.503 2.266 ( -0.021 -1.414 0.220) 1.432 2.305 ( 1.086 0.925 -0.451) 1.496 2.332 ( 0.177 -0.651 -0.060) 0.678 2.349 ( -0.308 3.278 2.191) 3.955 2.373 ( 1.593 -1.647 1.069) 2.529 2.377 ( -1.425 0.557 -1.821) 2.378 2.413 ( -1.317 -1.666 -0.346) 2.152 2.449 ( 0.484 1.243 -0.399) 1.393 2.476 ( 1.060 1.911 -0.125) 2.189 2.495 ( -0.540 1.729 -0.358) 1.847 2.506 ( 0.575 0.406 0.944) 1.177 2.521 ( -0.085 0.059 -0.854) 0.861 2.550 ( -1.192 0.401 0.340) 1.303 2.583 ( -1.248 0.728 0.209) 1.460 2.611 ( -1.916 -0.962 -0.403) 2.181 2.651 ( 0.228 -1.220 0.373) 1.296 2.661 ( 2.201 -0.523 -1.598) 2.769 2.690 ( -2.939 -0.574 -0.590) 3.052 2.710 ( 0.078 -0.941 0.241) 0.975 2.754 ( 0.920 -0.404 2.615) 2.801 2.803 ( -0.245 1.442 -0.660) 1.605 2.809 ( -0.854 -0.469 -0.087) 0.978 2.844 ( -1.044 0.246 -0.162) 1.084 2.846 ( -0.647 -0.809 -1.059) 1.481 2.881 ( -0.803 -0.823 -1.819) 2.152 2.905 ( 0.554 -0.531 -0.207) 0.795 2.959 ( -0.613 0.091 0.467) 0.776 2.983 ( 0.522 1.055 -2.141) 2.443 3.043 ( 1.657 0.138 -2.901) 3.344 3.148 ( 2.352 0.352 0.135) 2.382 3.154 ( 1.312 0.150 0.132) 1.327 3.235 ( 0.928 0.384 0.769) 1.265 3.248 ( 3.830 -0.247 1.648) 4.177 3.257 ( 1.242 -0.996 -1.280) 2.043 3.286 ( -0.088 0.433 0.608) 0.751 3.322 ( -1.692 1.519 0.783) 2.405 3.347 ( 0.814 -0.755 0.461) 1.202 3.365 ( -0.822 -0.021 1.338) 1.571 3.481 ( 2.982 2.486 -0.951) 3.997 3.540 ( 0.644 -0.967 3.017) 3.233 3.627 ( 2.057 -2.491 -1.794) 3.695 3.770 ( 0.839 2.067 0.942) 2.421 3.800 ( 1.457 1.414 0.565) 2.108 3.936 ( -5.358 -0.779 -0.674) 5.457 4.029 ( -6.462 -2.123 -1.878) 7.056 ======================= Grid point 61 (26/40) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( -0.147 4.492 -1.032) 4.612 0.596 ( -0.504 2.868 -3.989) 4.938 0.633 ( 6.911 2.645 -1.177) 7.493 0.640 ( -5.308 0.471 -2.265) 5.791 0.744 ( -1.858 -2.308 1.201) 3.197 0.745 ( 2.915 -1.729 0.595) 3.441 0.814 ( -3.115 -0.396 4.479) 5.469 0.867 ( -1.558 2.666 2.160) 3.768 0.910 ( 2.709 3.067 3.374) 5.304 0.942 ( 2.561 -1.731 2.514) 3.984 0.986 ( -1.216 1.802 -2.332) 3.188 1.026 ( -0.039 -2.816 -0.173) 2.821 1.061 ( 3.636 2.192 3.353) 5.410 1.088 ( -1.955 -2.644 -1.336) 3.550 1.102 ( -1.015 0.240 -1.119) 1.530 1.173 ( -4.145 1.536 3.746) 5.794 1.179 ( 0.888 -0.025 -3.415) 3.529 1.206 ( 0.552 0.199 -0.577) 0.823 1.234 ( -0.311 1.911 -0.205) 1.947 1.263 ( 0.422 -1.327 -2.192) 2.597 1.270 ( -1.420 0.092 0.967) 1.720 1.319 ( 1.062 -2.299 -3.730) 4.508 1.326 ( 1.623 0.289 -1.382) 2.151 1.365 ( -4.024 -0.063 -1.815) 4.415 1.392 ( -2.163 -0.818 0.864) 2.469 1.413 ( 1.068 -0.294 -0.530) 1.228 1.447 ( 0.933 -2.171 -0.591) 2.435 1.455 ( 3.714 2.294 -4.866) 6.537 1.474 ( -1.317 -0.890 -0.818) 1.788 1.484 ( 0.332 2.188 -0.743) 2.334 1.537 ( 1.888 -1.199 -2.515) 3.366 1.543 ( 2.354 0.070 0.430) 2.394 1.578 ( 1.173 -2.290 0.846) 2.708 1.591 ( -1.767 -0.290 -2.976) 3.473 1.607 ( -3.650 -0.250 -1.683) 4.027 1.612 ( -0.386 -2.073 -1.140) 2.397 1.626 ( 1.258 -2.218 0.265) 2.564 1.649 ( 0.282 -1.489 0.819) 1.722 1.653 ( 1.583 0.905 -0.107) 1.827 1.694 ( 0.792 0.882 0.198) 1.202 1.722 ( 0.621 -1.242 1.624) 2.137 1.744 ( 0.434 -1.997 1.127) 2.333 1.766 ( -2.341 -1.001 4.078) 4.807 1.787 ( -1.150 -0.535 0.562) 1.387 1.793 ( 0.682 1.364 0.217) 1.541 1.819 ( 2.331 1.815 -1.101) 3.152 1.870 ( -2.559 2.127 4.504) 5.600 1.873 ( 0.153 -0.015 3.159) 3.162 1.912 ( -4.065 -2.526 1.282) 4.955 1.929 ( -2.488 0.523 3.071) 3.987 1.958 ( 2.536 -0.153 -1.897) 3.170 1.970 ( 2.396 -3.795 0.503) 4.516 1.979 ( -0.551 1.542 1.562) 2.263 2.006 ( 0.806 1.778 -0.773) 2.100 2.032 ( 1.568 -0.132 -1.165) 1.957 2.053 ( -0.470 0.702 1.933) 2.109 2.056 ( -0.281 0.821 -0.258) 0.906 2.094 ( -0.214 3.838 0.800) 3.926 2.132 ( -2.820 -2.995 3.647) 5.497 2.141 ( 0.405 1.543 0.694) 1.740 2.190 ( 1.940 0.714 -2.596) 3.318 2.209 ( -0.017 0.236 -2.207) 2.220 2.228 ( 0.630 0.407 -0.343) 0.824 2.252 ( -0.009 -1.179 -0.843) 1.450 2.296 ( 1.187 -1.334 -0.810) 1.961 2.311 ( -1.866 -1.676 -1.067) 2.726 2.367 ( 0.293 -0.328 1.319) 1.390 2.377 ( -0.534 1.715 2.261) 2.887 2.401 ( 1.761 0.470 -0.639) 1.931 2.440 ( 0.997 -0.236 3.173) 3.335 2.451 ( 0.598 -0.038 -0.773) 0.978 2.476 ( -0.044 0.118 -0.036) 0.131 2.504 ( -0.111 2.003 1.076) 2.276 2.518 ( 1.754 1.017 -1.421) 2.476 2.524 ( -1.428 0.570 1.325) 2.030 2.536 ( 0.164 0.742 0.133) 0.771 2.560 ( -1.655 0.483 -0.450) 1.782 2.585 ( -1.041 -0.861 1.613) 2.104 2.624 ( 0.511 0.453 -3.243) 3.314 2.652 ( -0.093 -2.097 -0.947) 2.303 2.689 ( 1.578 -0.453 1.248) 2.062 2.742 ( -2.615 0.294 -3.400) 4.300 2.746 ( 1.601 0.192 -0.183) 1.622 2.788 ( 0.878 -0.599 0.010) 1.063 2.796 ( -0.263 -1.171 0.518) 1.307 2.821 ( -0.255 -0.606 -1.711) 1.833 2.844 ( -1.236 0.605 0.838) 1.611 2.868 ( 1.423 0.364 0.062) 1.471 2.882 ( -2.388 0.155 -0.981) 2.586 2.931 ( -0.157 -1.025 -2.288) 2.512 2.965 ( -0.065 1.451 -0.410) 1.509 3.029 ( 0.856 0.521 -3.438) 3.581 3.172 ( -0.248 0.571 0.628) 0.884 3.174 ( 0.546 0.699 0.906) 1.268 3.231 ( -2.087 -0.714 -1.155) 2.490 3.248 ( 1.177 1.158 -1.989) 2.585 3.302 ( -0.584 -0.433 2.312) 2.423 3.316 ( 0.282 0.207 0.767) 0.843 3.347 ( -1.307 -0.700 0.800) 1.685 3.355 ( 0.490 -0.341 1.033) 1.193 3.384 ( 3.609 -1.139 5.322) 6.530 3.485 ( -0.752 1.413 -2.534) 2.997 3.584 ( -1.736 -0.654 3.767) 4.199 3.660 ( 4.675 -1.989 -2.244) 5.554 3.763 ( -1.879 2.383 0.957) 3.182 3.801 ( -0.329 1.754 -2.059) 2.725 3.886 ( -3.876 1.487 1.551) 4.432 3.945 ( 2.271 -1.369 -2.783) 3.844 ======================= Grid point 63 (27/40) ======================= q-point: (-0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( -10.937 4.837 -0.235) 11.961 0.474 ( -8.479 5.685 -0.900) 10.248 0.527 ( -5.255 1.105 -0.310) 5.379 0.695 ( -2.765 0.696 3.098) 4.210 0.742 ( -1.171 0.870 0.352) 1.501 0.782 ( -0.541 -1.863 -4.224) 4.648 0.824 ( -2.811 1.575 3.830) 5.005 0.889 ( -2.099 2.616 2.149) 3.983 0.938 ( 0.200 1.127 -3.133) 3.335 0.944 ( 0.527 -0.634 -1.673) 1.865 0.979 ( -0.137 0.848 -1.781) 1.977 0.995 ( -0.931 -2.287 0.061) 2.470 1.040 ( -0.728 -2.668 1.491) 3.142 1.054 ( -0.935 1.344 -2.867) 3.302 1.109 ( 0.109 -0.292 0.853) 0.909 1.148 ( 1.196 1.239 -0.131) 1.727 1.176 ( 0.922 1.084 3.474) 3.754 1.216 ( -0.704 -2.957 -0.169) 3.045 1.243 ( 0.415 -2.476 -0.427) 2.546 1.248 ( -0.368 0.959 1.136) 1.532 1.298 ( 3.258 -0.776 -1.510) 3.674 1.323 ( 2.046 -0.205 0.764) 2.193 1.336 ( 2.892 1.190 2.187) 3.817 1.357 ( 2.348 -0.330 1.108) 2.617 1.386 ( -1.652 -2.587 1.607) 3.464 1.406 ( 0.993 -0.505 -2.537) 2.771 1.449 ( -1.066 -0.810 -0.506) 1.431 1.462 ( -1.492 1.080 -0.172) 1.850 1.482 ( 1.605 2.431 2.347) 3.741 1.530 ( 1.755 -1.586 -2.893) 3.737 1.535 ( 2.049 0.652 0.077) 2.152 1.544 ( 1.169 -1.536 -2.074) 2.833 1.555 ( 1.983 -1.046 -2.477) 3.341 1.578 ( 0.540 0.739 0.722) 1.166 1.602 ( 0.631 -0.574 0.078) 0.857 1.610 ( -0.134 -3.839 1.405) 4.090 1.643 ( 0.325 -0.882 -1.566) 1.827 1.654 ( 0.902 -0.136 -0.603) 1.094 1.684 ( 0.629 0.744 -0.510) 1.100 1.709 ( 0.192 -1.797 1.222) 2.182 1.729 ( 0.145 -0.353 -0.948) 1.022 1.748 ( -0.290 -0.400 -2.056) 2.114 1.772 ( 0.783 2.407 1.294) 2.843 1.796 ( 0.558 -0.680 1.424) 1.674 1.817 ( -0.195 -1.974 0.630) 2.081 1.843 ( 1.260 1.398 0.352) 1.914 1.858 ( 0.596 -0.572 2.396) 2.534 1.887 ( -1.052 -0.565 2.146) 2.456 1.899 ( -1.506 3.426 -1.092) 3.899 1.912 ( 1.251 -0.472 1.018) 1.680 1.949 ( -2.138 0.311 -0.972) 2.369 1.987 ( 0.265 2.085 -0.208) 2.112 2.000 ( -0.691 0.524 -0.914) 1.260 2.005 ( 1.530 -1.631 0.127) 2.240 2.049 ( 0.766 -2.021 -1.058) 2.406 2.066 ( 0.161 0.756 1.810) 1.968 2.085 ( 0.894 -1.707 1.083) 2.211 2.095 ( 0.625 2.565 1.157) 2.883 2.101 ( -2.071 -1.836 2.148) 3.504 2.131 ( -3.129 2.032 -0.300) 3.743 2.170 ( 1.602 1.332 -5.438) 5.823 2.201 ( 0.393 -1.128 -1.475) 1.898 2.221 ( -0.852 -1.123 0.104) 1.413 2.265 ( 0.765 2.317 0.231) 2.451 2.297 ( 0.781 0.162 1.376) 1.590 2.332 ( 1.745 -1.786 -1.287) 2.809 2.367 ( -0.391 -2.499 0.893) 2.682 2.384 ( -2.962 2.050 -0.849) 3.701 2.407 ( 1.782 0.054 0.134) 1.788 2.427 ( -1.784 1.964 -0.147) 2.657 2.440 ( 0.244 1.366 -0.802) 1.602 2.472 ( -0.069 -2.502 -1.380) 2.858 2.494 ( -0.078 1.015 -0.154) 1.029 2.511 ( 0.288 0.521 1.074) 1.228 2.538 ( 1.143 0.929 -2.603) 2.991 2.555 ( 0.452 0.816 1.076) 1.424 2.584 ( 2.465 0.053 1.553) 2.914 2.604 ( 0.680 -2.077 -0.601) 2.267 2.633 ( 0.480 -0.813 -0.202) 0.965 2.653 ( 1.927 0.992 0.232) 2.180 2.679 ( 0.223 -1.858 0.822) 2.044 2.740 ( -0.964 0.824 -0.198) 1.284 2.751 ( 1.642 -0.117 2.018) 2.604 2.772 ( 0.067 -0.069 -0.819) 0.825 2.795 ( -1.747 -0.803 -0.849) 2.102 2.821 ( 0.883 -1.934 -1.291) 2.487 2.843 ( 0.475 -1.455 2.062) 2.568 2.854 ( -0.281 0.030 0.878) 0.922 2.909 ( -1.729 1.869 0.777) 2.662 2.918 ( 3.594 0.858 0.698) 3.760 2.961 ( -0.256 1.921 0.047) 1.939 3.003 ( -0.007 0.694 -1.882) 2.006 3.155 ( -1.903 0.390 -0.109) 1.946 3.170 ( -2.277 0.296 -1.649) 2.827 3.194 ( -1.566 0.009 3.042) 3.421 3.250 ( -0.130 -0.194 0.082) 0.248 3.293 ( -1.770 0.341 -0.863) 1.999 3.313 ( -2.051 -0.902 1.757) 2.847 3.331 ( -0.706 -0.931 1.309) 1.755 3.383 ( 1.586 0.380 0.022) 1.631 3.392 ( -3.932 -0.437 -6.332) 7.466 3.480 ( 1.126 -0.724 0.897) 1.611 3.558 ( -3.789 -0.647 2.593) 4.637 3.659 ( 1.179 0.988 -5.902) 6.099 3.781 ( -0.724 2.180 0.356) 2.325 3.809 ( 2.713 1.536 -0.693) 3.193 3.851 ( -1.035 -1.759 6.507) 6.819 4.003 ( 5.806 0.243 -0.924) 5.884 ======================= Grid point 64 (28/40) ======================= q-point: (-0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.306 ( -7.937 7.594 3.740) 11.604 0.348 ( -8.355 8.970 3.454) 12.736 0.453 ( -3.549 1.462 -0.275) 3.848 0.592 ( -10.994 1.732 4.426) 11.977 0.683 ( -4.674 2.658 -0.621) 5.413 0.726 ( -0.734 4.041 -5.353) 6.747 0.776 ( -7.118 6.252 1.739) 9.632 0.823 ( -1.081 2.971 0.036) 3.161 0.913 ( 0.020 -2.848 -0.949) 3.002 0.935 ( -1.002 -2.870 0.927) 3.178 0.971 ( 0.363 -1.521 -2.563) 3.003 1.001 ( 0.953 -0.349 0.582) 1.170 1.066 ( 3.273 -2.184 -1.467) 4.199 1.103 ( 2.568 -2.290 1.102) 3.613 1.136 ( 1.102 -1.253 0.317) 1.699 1.170 ( 1.758 -0.462 2.105) 2.781 1.213 ( 3.347 1.108 1.759) 3.940 1.242 ( 1.327 -3.629 1.572) 4.171 1.269 ( 0.845 -1.752 0.056) 1.946 1.293 ( 2.862 -1.660 -0.648) 3.371 1.309 ( -0.253 -3.017 2.214) 3.751 1.336 ( -0.582 -2.571 -0.397) 2.665 1.357 ( 0.142 -1.825 -1.168) 2.171 1.381 ( -1.599 0.361 0.903) 1.872 1.409 ( -2.188 0.418 2.657) 3.468 1.414 ( 0.984 -1.649 2.315) 3.008 1.422 ( 1.854 1.384 -1.899) 2.993 1.462 ( 1.512 -0.749 0.350) 1.724 1.494 ( -2.525 -1.251 -1.720) 3.301 1.508 ( -0.581 0.110 -0.482) 0.762 1.548 ( -1.949 -0.364 -5.158) 5.526 1.558 ( 1.659 -0.628 -1.945) 2.632 1.579 ( 3.206 1.979 -1.278) 3.978 1.586 ( 1.677 0.840 1.287) 2.275 1.598 ( 1.779 0.104 -0.157) 1.789 1.627 ( 0.570 0.175 1.030) 1.190 1.647 ( 1.368 -0.011 0.324) 1.406 1.660 ( -0.868 -1.774 -0.065) 1.976 1.671 ( -0.237 0.103 -0.866) 0.903 1.695 ( 0.827 0.579 -2.688) 2.872 1.716 ( 0.126 0.457 -0.945) 1.057 1.722 ( 1.266 0.717 -1.033) 1.784 1.797 ( -1.327 -2.580 -0.987) 3.064 1.808 ( 0.173 -1.349 1.763) 2.227 1.832 ( 1.010 -0.956 0.053) 1.392 1.860 ( -0.333 -1.370 1.201) 1.852 1.869 ( -1.531 1.255 -0.855) 2.156 1.880 ( 0.442 1.430 -0.764) 1.680 1.892 ( -2.209 -0.036 0.818) 2.356 1.912 ( -1.087 1.703 1.687) 2.632 1.933 ( -0.043 0.895 -0.658) 1.112 1.981 ( -0.608 0.819 1.365) 1.704 2.000 ( -0.350 1.482 -1.876) 2.416 2.033 ( -0.596 -1.141 -3.015) 3.278 2.046 ( -2.006 -3.244 3.291) 5.037 2.061 ( 1.120 3.616 0.085) 3.786 2.077 ( 4.358 1.042 -2.230) 5.005 2.109 ( 0.178 0.002 0.894) 0.912 2.124 ( 2.112 1.299 1.198) 2.754 2.148 ( 3.186 -1.773 0.765) 3.726 2.171 ( 0.074 -0.060 0.849) 0.854 2.188 ( 2.426 -0.548 -1.658) 2.989 2.225 ( 1.248 0.219 1.263) 1.789 2.257 ( -3.673 1.189 -0.927) 3.971 2.277 ( -1.746 -0.050 -0.966) 1.995 2.306 ( -0.237 -1.604 0.313) 1.652 2.359 ( 0.437 1.589 -0.968) 1.911 2.375 ( -0.147 0.169 0.924) 0.951 2.415 ( -0.345 0.035 -0.101) 0.362 2.435 ( -0.531 2.326 -0.384) 2.416 2.441 ( -0.243 0.078 -1.539) 1.560 2.456 ( 3.851 0.935 -4.193) 5.770 2.479 ( -2.573 1.161 -0.437) 2.857 2.518 ( -0.247 -0.643 -0.672) 0.962 2.543 ( 1.872 2.177 -0.495) 2.914 2.565 ( -1.002 -1.591 1.134) 2.196 2.598 ( 2.611 -2.249 -0.826) 3.544 2.634 ( 0.245 -1.844 0.246) 1.877 2.659 ( 3.873 -0.110 0.224) 3.881 2.662 ( -0.584 0.335 -0.081) 0.678 2.702 ( -1.053 -0.055 1.939) 2.207 2.728 ( -0.731 -1.204 -0.633) 1.544 2.749 ( -0.177 1.426 -1.944) 2.418 2.769 ( -0.984 2.252 3.189) 4.026 2.822 ( 0.037 -1.212 3.406) 3.616 2.832 ( 1.583 -3.136 -0.286) 3.525 2.854 ( 0.828 -0.608 -0.060) 1.029 2.882 ( 0.042 -0.351 2.572) 2.596 2.907 ( 0.811 1.449 2.109) 2.684 2.952 ( -0.057 1.240 -2.162) 2.493 2.976 ( 1.301 1.938 0.138) 2.338 2.996 ( -0.568 1.352 1.318) 1.972 3.118 ( -2.200 -0.587 -0.659) 2.371 3.124 ( -1.955 0.380 -0.132) 1.996 3.184 ( -5.118 -1.206 -0.727) 5.308 3.225 ( -2.452 -0.602 -0.497) 2.573 3.241 ( -1.920 -0.222 -3.209) 3.747 3.268 ( -0.733 1.114 1.574) 2.063 3.317 ( -1.195 -1.370 2.398) 3.009 3.341 ( -0.439 0.555 2.075) 2.193 3.404 ( 1.605 0.280 -1.058) 1.942 3.448 ( -1.529 2.092 -2.252) 3.433 3.543 ( -1.404 -1.025 -0.767) 1.900 3.617 ( 1.058 1.341 -3.767) 4.136 3.743 ( -1.794 1.946 -0.110) 2.649 3.825 ( 0.637 -0.686 -2.326) 2.507 3.971 ( 3.301 -3.805 7.434) 8.980 4.107 ( 5.716 -2.586 2.286) 6.678 ======================= Grid point 65 (29/40) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( -1.752 3.597 3.678) 5.434 0.456 ( 0.853 1.967 0.177) 2.151 0.499 ( 0.837 10.916 1.666) 11.074 0.563 ( 2.365 5.022 0.634) 5.587 0.688 ( 1.126 5.311 -6.222) 8.258 0.724 ( -2.657 1.692 -5.607) 6.432 0.831 ( 0.177 -2.935 -0.229) 2.949 0.857 ( -1.641 -3.457 -2.705) 4.686 0.883 ( 1.205 -0.163 1.400) 1.855 0.925 ( 1.655 0.652 -0.726) 1.921 0.964 ( -4.257 7.723 6.445) 10.923 1.003 ( 0.433 -2.687 -0.903) 2.868 1.071 ( 3.047 -2.163 -0.372) 3.755 1.088 ( 0.403 -1.426 -0.744) 1.658 1.128 ( 0.540 0.260 4.965) 5.001 1.167 ( -2.323 -4.949 0.791) 5.524 1.191 ( 2.558 -3.246 0.888) 4.227 1.207 ( -3.163 -2.618 0.928) 4.209 1.239 ( -0.299 0.655 2.957) 3.043 1.273 ( 0.485 -2.842 5.616) 6.313 1.276 ( 0.356 -2.976 -1.042) 3.174 1.325 ( -0.039 -1.466 1.183) 1.884 1.328 ( 1.872 -0.075 -0.605) 1.969 1.379 ( 3.274 -0.752 1.320) 3.609 1.397 ( -3.462 1.483 -2.682) 4.624 1.416 ( -1.646 -1.034 1.612) 2.525 1.436 ( 0.819 0.705 -0.339) 1.133 1.459 ( 1.600 -1.270 0.928) 2.243 1.476 ( -1.294 2.689 -3.205) 4.379 1.497 ( -0.527 0.947 -0.359) 1.142 1.516 ( 0.655 -1.176 -0.489) 1.432 1.532 ( 0.190 -0.100 -0.182) 0.282 1.548 ( -0.054 -1.941 0.585) 2.029 1.594 ( -1.311 0.801 -0.613) 1.654 1.608 ( -1.385 1.323 0.083) 1.917 1.628 ( -0.379 -0.194 -2.665) 2.699 1.638 ( -0.684 -1.052 -2.670) 2.950 1.660 ( 0.487 0.666 -1.615) 1.813 1.670 ( -0.682 -0.866 -1.685) 2.013 1.706 ( -0.334 -0.222 -0.734) 0.837 1.718 ( 2.362 -0.106 -1.463) 2.781 1.748 ( 0.370 -1.375 -1.755) 2.260 1.774 ( -0.897 1.081 2.865) 3.191 1.806 ( 3.118 -0.367 1.030) 3.304 1.808 ( -0.688 -1.633 -0.976) 2.023 1.826 ( 1.299 0.098 0.515) 1.400 1.843 ( -1.259 -1.004 0.822) 1.808 1.868 ( 2.767 -2.139 -0.895) 3.610 1.889 ( -1.093 -0.481 -2.533) 2.801 1.905 ( -0.665 -0.633 -0.966) 1.332 1.945 ( -0.608 -0.043 -0.390) 0.724 1.962 ( 1.144 -1.381 -1.920) 2.627 1.978 ( -0.606 0.764 1.228) 1.568 2.000 ( -1.547 1.335 0.309) 2.067 2.043 ( -3.679 -0.037 -0.942) 3.798 2.058 ( -0.537 -0.141 0.592) 0.811 2.071 ( 1.427 -4.075 -1.611) 4.609 2.106 ( -0.120 -2.502 -3.011) 3.917 2.138 ( -1.510 2.811 2.171) 3.859 2.174 ( 1.318 3.594 -0.374) 3.846 2.230 ( -1.387 3.059 1.648) 3.741 2.246 ( 2.796 1.980 1.538) 3.756 2.258 ( -0.846 0.277 2.279) 2.446 2.286 ( -0.513 0.807 2.318) 2.508 2.316 ( 1.324 1.555 1.058) 2.300 2.334 ( 2.373 0.877 -2.833) 3.798 2.360 ( 2.029 -0.670 2.185) 3.056 2.386 ( 2.419 -1.975 1.211) 3.349 2.407 ( -1.274 0.689 -1.938) 2.420 2.416 ( -2.141 -0.508 -2.172) 3.092 2.449 ( -0.270 1.317 1.467) 1.990 2.460 ( 0.237 1.657 -0.103) 1.677 2.493 ( -0.537 0.577 -0.835) 1.148 2.516 ( -0.986 0.435 -1.112) 1.548 2.543 ( 1.333 -0.503 1.748) 2.255 2.561 ( -1.142 -1.867 1.512) 2.660 2.612 ( 0.095 -1.355 0.436) 1.426 2.626 ( 0.484 2.089 -0.322) 2.168 2.634 ( -0.343 0.426 -1.378) 1.483 2.671 ( 0.146 -2.271 -1.221) 2.583 2.697 ( -0.624 0.853 2.775) 2.969 2.718 ( -0.297 0.630 -1.238) 1.420 2.744 ( -0.092 0.931 -0.597) 1.110 2.783 ( 2.423 -2.175 -3.634) 4.879 2.792 ( -0.206 -0.781 1.455) 1.664 2.824 ( -0.616 -1.214 2.677) 3.003 2.857 ( -1.404 -0.946 -2.006) 2.625 2.883 ( -0.946 -1.277 -0.799) 1.779 2.967 ( 1.382 3.428 1.273) 3.909 2.977 ( 0.479 2.108 0.096) 2.164 3.003 ( -3.247 0.649 2.295) 4.029 3.038 ( 1.975 0.409 1.239) 2.367 3.087 ( -1.991 1.661 0.229) 2.603 3.109 ( 2.777 -0.422 -1.397) 3.137 3.136 ( 0.584 -0.701 1.088) 1.420 3.167 ( -0.839 -1.192 -1.245) 1.917 3.263 ( 1.226 0.722 3.295) 3.589 3.293 ( 0.482 -0.638 2.043) 2.194 3.312 ( -2.294 1.870 1.241) 3.210 3.382 ( -0.084 0.803 -3.863) 3.947 3.406 ( -0.486 0.327 1.607) 1.711 3.442 ( -0.707 -2.266 1.504) 2.810 3.495 ( 0.440 1.092 -1.906) 2.241 3.586 ( 1.946 -2.047 -5.600) 6.272 3.770 ( 0.103 2.170 1.153) 2.460 3.800 ( -0.362 0.975 -1.391) 1.737 4.004 ( -0.326 -2.371 4.082) 4.732 4.058 ( -0.284 -4.493 -0.895) 4.590 ======================= Grid point 66 (30/40) ======================= q-point: ( 0.17 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 5.096 3.758 0.594) 6.359 0.528 ( 7.071 3.298 0.867) 7.851 0.572 ( 4.222 6.199 -6.024) 9.620 0.599 ( 6.286 6.356 3.292) 9.526 0.666 ( 2.302 4.136 -2.491) 5.349 0.733 ( 3.548 6.576 2.824) 7.988 0.817 ( 0.470 -2.365 0.484) 2.460 0.861 ( -0.234 -0.249 0.859) 0.924 0.888 ( 1.951 -3.006 -1.994) 4.101 0.945 ( 1.210 0.393 -0.228) 1.292 0.981 ( 2.668 -3.325 1.878) 4.658 1.001 ( -3.459 -2.719 -0.986) 4.509 1.058 ( -0.554 0.076 1.655) 1.747 1.081 ( -0.282 -2.527 -2.010) 3.241 1.127 ( -3.679 -2.248 -0.224) 4.317 1.187 ( -1.283 -1.600 2.888) 3.542 1.194 ( -1.257 -1.752 -0.276) 2.174 1.237 ( 1.935 -2.854 -0.064) 3.449 1.249 ( -1.041 0.039 0.283) 1.079 1.274 ( -1.077 -0.985 -0.479) 1.536 1.301 ( -0.163 0.736 -1.695) 1.855 1.324 ( 1.261 -3.518 -1.350) 3.974 1.343 ( 2.051 1.099 -4.783) 5.319 1.355 ( -0.852 1.364 4.469) 4.749 1.376 ( -2.766 2.918 1.328) 4.235 1.379 ( -0.001 -1.830 -1.543) 2.394 1.432 ( -2.594 0.454 1.912) 3.254 1.459 ( -0.415 -0.908 -0.234) 1.026 1.475 ( 0.262 1.001 1.351) 1.701 1.495 ( 2.464 -0.005 -2.391) 3.433 1.531 ( 0.480 -0.228 0.114) 0.544 1.554 ( 0.247 1.270 -3.678) 3.899 1.555 ( -0.317 -1.667 0.391) 1.741 1.578 ( 0.262 -1.667 5.492) 5.745 1.590 ( -1.126 0.635 1.339) 1.861 1.607 ( 0.870 0.147 1.628) 1.852 1.633 ( 0.501 -0.025 1.759) 1.829 1.651 ( -0.933 -1.721 -0.823) 2.124 1.659 ( -0.977 -1.920 -0.420) 2.195 1.690 ( -1.403 1.312 -0.644) 2.025 1.709 ( 1.737 3.421 -0.460) 3.865 1.719 ( -0.579 0.459 -2.533) 2.638 1.768 ( -2.401 -0.832 1.517) 2.959 1.782 ( -2.389 -1.443 -1.069) 2.989 1.787 ( -2.054 -0.477 -0.652) 2.207 1.821 ( -1.615 -3.319 -1.416) 3.954 1.844 ( -1.241 -0.823 -1.725) 2.279 1.864 ( -0.077 -0.858 -0.031) 0.862 1.899 ( -0.985 -0.395 -0.524) 1.183 1.913 ( 2.607 -1.040 1.749) 3.307 1.935 ( 3.801 -3.533 -1.612) 5.434 1.972 ( 0.564 -0.244 -0.390) 0.727 1.997 ( 0.423 -0.282 1.618) 1.696 2.021 ( 0.022 -1.178 2.540) 2.800 2.040 ( 4.088 3.013 1.780) 5.381 2.068 ( 0.688 -1.370 1.116) 1.896 2.081 ( -0.009 -0.081 -0.709) 0.713 2.097 ( -0.591 -0.016 1.478) 1.592 2.133 ( -0.101 0.967 0.014) 0.973 2.161 ( -1.410 0.998 0.034) 1.728 2.192 ( -2.369 4.056 -1.301) 4.874 2.245 ( -1.991 1.920 -1.437) 3.117 2.262 ( -2.508 1.994 1.999) 3.777 2.281 ( -1.198 0.755 -3.503) 3.778 2.330 ( -0.266 0.663 -0.228) 0.750 2.340 ( 1.513 -0.070 -0.872) 1.748 2.356 ( -1.778 -0.045 -0.383) 1.820 2.368 ( -1.059 1.087 -0.140) 1.524 2.407 ( 0.193 1.532 0.121) 1.549 2.433 ( 2.279 0.164 -1.319) 2.638 2.463 ( 1.910 -0.007 0.558) 1.989 2.486 ( 1.135 -0.670 -1.735) 2.178 2.499 ( 0.314 0.694 0.360) 0.843 2.511 ( 0.096 1.381 0.197) 1.398 2.530 ( 0.295 -0.035 2.443) 2.461 2.563 ( -3.275 -1.286 -0.435) 3.545 2.590 ( 0.036 0.072 -0.042) 0.090 2.615 ( -1.132 0.189 0.426) 1.224 2.648 ( -0.622 0.756 1.339) 1.659 2.656 ( 0.547 -1.030 -2.053) 2.361 2.693 ( 0.117 -1.036 0.742) 1.280 2.708 ( -3.620 -1.427 0.430) 3.915 2.715 ( -0.832 -1.067 0.454) 1.427 2.779 ( 2.297 -0.369 -3.575) 4.265 2.781 ( -1.337 -0.343 0.279) 1.408 2.850 ( 1.646 0.215 4.613) 4.902 2.862 ( 0.254 -1.355 -2.001) 2.430 2.886 ( 0.977 -0.852 2.358) 2.691 2.934 ( -3.282 2.118 -1.405) 4.151 2.971 ( -2.599 0.430 0.871) 2.774 3.012 ( 1.657 2.621 0.494) 3.140 3.051 ( -0.254 0.122 -1.341) 1.371 3.111 ( 3.279 0.902 -0.395) 3.424 3.138 ( 1.602 0.610 0.002) 1.714 3.175 ( 4.091 -1.031 -1.513) 4.482 3.192 ( 3.927 -1.320 0.534) 4.177 3.269 ( -2.093 -0.016 -1.956) 2.865 3.297 ( -1.872 -0.444 0.021) 1.924 3.328 ( -0.371 1.188 2.531) 2.821 3.338 ( 1.213 0.566 2.044) 2.444 3.407 ( -0.897 2.411 0.517) 2.624 3.462 ( 2.028 0.586 -1.100) 2.380 3.513 ( 0.268 -1.157 2.359) 2.641 3.560 ( 2.386 -3.313 -4.580) 6.135 3.784 ( 0.537 2.016 -0.386) 2.121 3.796 ( 1.080 1.648 0.805) 2.128 3.995 ( -3.850 -1.853 0.492) 4.300 4.037 ( -1.971 -4.114 0.289) 4.571 ======================= Grid point 68 (31/40) ======================= q-point: ( 0.33 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 6.661 2.345 -2.101) 7.368 0.597 ( 5.987 3.539 -4.204) 8.127 0.659 ( 7.093 5.617 -0.132) 9.048 0.682 ( 4.755 2.808 -2.903) 6.239 0.749 ( 2.925 3.834 1.312) 4.997 0.794 ( 0.666 7.256 3.644) 8.146 0.846 ( -3.133 -0.056 -1.929) 3.680 0.869 ( 2.719 1.236 2.059) 3.628 0.887 ( 0.385 -1.715 -0.646) 1.873 0.933 ( 1.612 -2.539 1.724) 3.467 0.983 ( -0.181 0.781 1.020) 1.298 1.026 ( -1.803 -0.099 -1.605) 2.416 1.040 ( -2.869 -1.564 -1.254) 3.500 1.059 ( 0.091 -0.278 1.903) 1.926 1.083 ( 0.462 -2.535 0.167) 2.583 1.161 ( 0.605 0.893 -0.056) 1.080 1.176 ( -1.969 -2.013 -2.932) 4.066 1.215 ( -1.032 -2.842 -0.044) 3.024 1.235 ( -1.201 -3.791 0.057) 3.977 1.239 ( -0.665 -0.589 -0.463) 1.002 1.292 ( 0.378 -1.315 -1.400) 1.958 1.307 ( 1.196 -4.575 1.117) 4.858 1.345 ( -1.611 -2.448 1.428) 3.260 1.351 ( -1.142 0.522 -0.729) 1.452 1.385 ( 4.624 -0.623 -0.449) 4.687 1.405 ( -2.781 0.015 0.666) 2.859 1.431 ( -4.127 0.734 1.439) 4.432 1.441 ( 0.353 1.545 0.076) 1.586 1.478 ( 1.954 0.333 -2.263) 3.008 1.513 ( 0.845 -0.741 -1.847) 2.162 1.526 ( 0.688 -0.197 -1.105) 1.316 1.529 ( -0.316 0.575 -1.458) 1.599 1.554 ( -0.291 -0.240 -0.174) 0.416 1.582 ( -0.265 1.160 1.371) 1.815 1.608 ( 0.863 -1.167 -0.146) 1.459 1.616 ( -1.133 -1.023 2.344) 2.798 1.640 ( -1.947 -0.344 -0.845) 2.150 1.650 ( -0.812 0.889 1.849) 2.206 1.680 ( 0.845 1.056 0.992) 1.677 1.689 ( -0.969 0.975 0.252) 1.398 1.707 ( 0.469 0.277 3.583) 3.625 1.716 ( -1.093 -1.135 0.194) 1.588 1.732 ( -0.375 1.391 0.237) 1.461 1.759 ( -1.351 -1.981 -0.587) 2.469 1.771 ( 2.308 -1.784 2.147) 3.622 1.792 ( 0.289 -1.033 -1.088) 1.528 1.853 ( 0.858 -2.577 1.284) 3.005 1.865 ( 0.085 -1.711 0.904) 1.937 1.897 ( -0.353 2.483 1.325) 2.837 1.928 ( 1.497 -4.676 -3.281) 5.905 1.959 ( -3.304 1.590 1.398) 3.924 1.982 ( 1.258 0.713 2.469) 2.861 2.015 ( 1.169 -1.300 -0.125) 1.753 2.041 ( -1.643 0.433 1.332) 2.159 2.054 ( -1.856 1.402 -1.366) 2.697 2.067 ( 0.245 2.156 -2.403) 3.237 2.096 ( -3.503 2.188 -1.434) 4.372 2.113 ( 0.203 -0.395 -0.223) 0.497 2.127 ( 0.135 -0.277 1.963) 1.987 2.146 ( 1.125 3.927 1.974) 4.537 2.160 ( 0.197 1.609 0.334) 1.655 2.221 ( 0.028 3.156 -1.907) 3.687 2.232 ( 0.694 -1.131 0.981) 1.650 2.240 ( -0.337 -0.649 -1.327) 1.515 2.310 ( -1.379 -1.070 -0.709) 1.884 2.333 ( -0.970 -0.309 0.492) 1.131 2.355 ( 0.999 -1.435 0.481) 1.814 2.373 ( -0.581 1.194 -1.646) 2.115 2.377 ( -1.657 0.622 0.129) 1.774 2.430 ( -0.869 2.087 -0.860) 2.419 2.471 ( 0.290 0.342 0.613) 0.760 2.485 ( 0.213 0.542 -1.711) 1.807 2.510 ( 0.216 -0.684 0.587) 0.926 2.512 ( -0.221 0.280 0.535) 0.643 2.525 ( 0.669 -0.594 0.127) 0.904 2.568 ( 0.481 2.427 0.120) 2.477 2.581 ( 0.131 -0.718 -0.740) 1.039 2.606 ( -1.241 0.587 0.329) 1.411 2.632 ( 0.254 -1.706 -1.464) 2.262 2.651 ( -0.753 1.017 -0.343) 1.311 2.671 ( -0.856 -2.561 -1.393) 3.038 2.695 ( 0.321 -0.374 1.066) 1.174 2.730 ( 0.804 -3.069 1.147) 3.374 2.779 ( 1.227 -1.847 -1.699) 2.793 2.807 ( 1.237 0.422 1.560) 2.035 2.840 ( 0.116 0.282 -1.433) 1.465 2.862 ( -2.074 1.324 -3.462) 4.248 2.877 ( -1.613 0.132 -0.479) 1.688 2.914 ( -0.899 0.906 2.852) 3.124 2.953 ( -3.233 -0.864 1.413) 3.632 3.011 ( 0.673 1.657 -2.186) 2.824 3.046 ( 2.036 0.298 -2.385) 3.150 3.156 ( 2.438 0.472 0.660) 2.570 3.160 ( 1.260 0.374 0.265) 1.340 3.234 ( 2.168 -0.759 0.758) 2.419 3.238 ( 2.320 -0.573 1.252) 2.698 3.249 ( 1.694 0.459 0.096) 1.758 3.281 ( 0.203 -0.979 -0.427) 1.087 3.342 ( -1.311 1.774 2.094) 3.041 3.368 ( -1.251 0.200 1.487) 1.954 3.390 ( -0.014 3.520 -1.468) 3.814 3.502 ( 2.429 -0.008 0.050) 2.430 3.529 ( 0.949 -0.651 0.764) 1.381 3.568 ( 1.087 -3.189 0.791) 3.461 3.810 ( 2.189 1.546 0.324) 2.699 3.822 ( 1.620 0.959 -0.066) 1.884 3.925 ( -3.393 0.001 -1.815) 3.848 3.985 ( -4.573 -2.458 -0.022) 5.192 ======================= Grid point 69 (32/40) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 3.023 2.622 -2.270) 4.601 0.645 ( 0.554 0.644 -1.015) 1.324 0.660 ( -4.599 3.539 -3.051) 6.556 0.706 ( 3.985 3.541 -3.594) 6.429 0.741 ( -2.305 1.453 -1.300) 3.019 0.747 ( 1.201 2.965 -1.393) 3.489 0.845 ( -3.057 3.029 3.402) 5.486 0.899 ( 2.349 -2.047 1.475) 3.447 0.924 ( -0.637 2.037 -0.403) 2.172 0.942 ( -0.927 -2.486 1.581) 3.088 0.981 ( -1.615 0.541 0.028) 1.704 1.020 ( 0.692 -1.089 -0.467) 1.372 1.040 ( -0.686 0.379 -0.509) 0.934 1.072 ( 2.311 -0.122 -0.406) 2.349 1.107 ( 3.526 2.574 4.238) 6.084 1.166 ( 0.814 -0.954 -1.922) 2.295 1.189 ( -0.672 -1.825 0.307) 1.969 1.195 ( 2.579 -1.117 0.662) 2.887 1.214 ( -3.601 -0.604 1.038) 3.796 1.256 ( 0.794 -0.850 3.273) 3.473 1.278 ( 0.240 -1.649 -2.456) 2.968 1.303 ( -4.282 -0.079 0.274) 4.292 1.315 ( -1.771 -2.947 0.433) 3.465 1.350 ( 0.705 -2.558 -0.187) 2.660 1.364 ( 0.305 0.546 -2.914) 2.981 1.384 ( -1.311 -2.662 0.226) 2.976 1.420 ( 0.165 -2.120 0.353) 2.155 1.446 ( -0.966 0.262 2.982) 3.145 1.497 ( -2.070 -2.504 0.143) 3.252 1.511 ( 2.713 -0.993 -1.361) 3.194 1.520 ( 2.603 -0.507 -1.380) 2.990 1.546 ( 2.049 1.642 -3.137) 4.091 1.562 ( 0.264 0.212 -1.681) 1.714 1.575 ( 0.899 1.569 1.256) 2.201 1.591 ( -2.961 3.437 -1.281) 4.714 1.612 ( 1.163 1.132 -0.014) 1.623 1.614 ( -1.513 0.292 0.687) 1.687 1.645 ( -0.100 -1.164 2.011) 2.325 1.663 ( -2.054 1.951 -1.185) 3.071 1.695 ( 1.991 1.108 -1.052) 2.509 1.711 ( 0.712 -1.303 -0.535) 1.578 1.738 ( -1.755 0.989 2.722) 3.386 1.745 ( 0.504 -1.267 2.653) 2.983 1.765 ( 0.885 -0.830 -0.069) 1.215 1.796 ( 0.741 -1.446 2.475) 2.961 1.847 ( -0.387 -2.386 0.220) 2.427 1.864 ( -1.537 -1.088 -0.414) 1.928 1.870 ( 1.091 1.636 -0.228) 1.979 1.891 ( 0.996 -0.933 3.098) 3.385 1.939 ( 1.700 1.538 1.378) 2.675 1.970 ( -0.527 3.079 -2.651) 4.097 1.978 ( 0.977 1.277 -1.101) 1.949 1.993 ( -0.447 0.223 0.989) 1.108 2.009 ( -2.453 -1.035 -0.333) 2.684 2.033 ( 0.424 -0.515 -0.516) 0.843 2.052 ( 0.735 -0.757 0.309) 1.099 2.073 ( -0.964 0.114 -0.678) 1.184 2.086 ( -2.380 -1.204 1.416) 3.020 2.140 ( -0.149 0.165 -1.394) 1.412 2.156 ( -0.213 -1.520 0.949) 1.804 2.192 ( -0.103 1.707 1.547) 2.306 2.219 ( 2.410 2.278 -3.036) 4.496 2.230 ( -0.403 -0.835 2.920) 3.064 2.266 ( 2.297 2.149 1.532) 3.499 2.296 ( -0.221 0.142 -3.991) 4.000 2.311 ( -1.094 -1.065 -0.249) 1.547 2.322 ( -1.610 0.726 0.839) 1.955 2.369 ( 1.432 -1.530 -2.301) 3.112 2.409 ( 1.696 -1.052 3.442) 3.979 2.442 ( 1.278 0.000 -0.074) 1.280 2.459 ( -0.170 -0.679 1.094) 1.299 2.475 ( -1.508 2.146 1.017) 2.813 2.507 ( -2.343 -1.703 -1.423) 3.227 2.526 ( 0.007 -0.102 -0.071) 0.124 2.542 ( 1.300 0.476 -0.309) 1.418 2.560 ( 1.165 0.816 -3.665) 3.932 2.568 ( -1.397 1.918 2.869) 3.723 2.595 ( -0.018 1.194 0.306) 1.233 2.619 ( -0.333 -1.062 -0.337) 1.163 2.629 ( -0.043 -0.046 -1.123) 1.124 2.669 ( 2.077 -1.602 -1.599) 3.072 2.721 ( -2.708 -2.518 -4.901) 6.140 2.733 ( 1.233 -1.088 2.455) 2.955 2.758 ( 1.038 -2.502 1.512) 3.102 2.803 ( -0.872 1.611 -0.601) 1.928 2.812 ( -0.690 0.375 -1.576) 1.761 2.861 ( -1.138 -0.362 -1.094) 1.620 2.874 ( 2.110 1.196 0.019) 2.425 2.888 ( -1.871 0.829 1.133) 2.339 2.925 ( 0.819 -0.110 -0.814) 1.160 3.003 ( 0.093 2.360 -0.268) 2.377 3.042 ( 0.688 0.627 -2.590) 2.752 3.184 ( -0.048 0.729 1.657) 1.811 3.191 ( 0.041 0.881 2.019) 2.203 3.227 ( -1.482 0.534 -0.856) 1.793 3.268 ( 0.968 0.486 -3.005) 3.194 3.295 ( -0.056 -0.164 2.468) 2.474 3.312 ( -0.216 -0.657 1.987) 2.104 3.341 ( -1.175 0.469 1.919) 2.298 3.366 ( 1.592 -0.532 2.204) 2.771 3.381 ( 0.302 2.131 0.398) 2.189 3.475 ( -1.606 -2.117 -4.240) 5.004 3.571 ( -1.642 -0.421 3.843) 4.200 3.620 ( 4.376 -2.223 0.212) 4.913 3.817 ( -1.436 2.753 -0.564) 3.156 3.828 ( -0.070 1.272 -1.080) 1.670 3.904 ( -0.678 0.147 -0.039) 0.695 3.917 ( 0.606 -1.428 -0.926) 1.806 ======================= Grid point 71 (33/40) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( -7.426 3.178 0.018) 8.078 0.546 ( -5.783 2.934 -1.339) 6.622 0.602 ( -5.171 6.808 1.024) 8.610 0.731 ( -1.245 -1.092 -3.285) 3.678 0.740 ( 0.791 1.052 -0.118) 1.321 0.785 ( 1.629 4.096 1.547) 4.671 0.839 ( 1.995 0.639 1.371) 2.504 0.895 ( -3.525 -3.344 0.700) 4.909 0.928 ( -0.722 0.531 -2.937) 3.071 0.940 ( 0.854 -1.738 2.487) 3.152 0.960 ( -0.031 -0.314 1.797) 1.825 1.027 ( 0.362 1.905 -2.559) 3.210 1.039 ( 0.830 2.371 1.526) 2.940 1.080 ( -3.275 0.031 -3.763) 4.989 1.112 ( -2.188 -0.793 0.901) 2.496 1.139 ( -2.265 1.902 -0.147) 2.961 1.158 ( -2.125 -2.652 -0.596) 3.450 1.197 ( 1.216 -1.703 -2.235) 3.062 1.214 ( 0.391 1.035 2.038) 2.319 1.258 ( -2.063 -3.610 1.133) 4.309 1.283 ( 2.132 0.360 2.011) 2.952 1.304 ( -0.936 -0.003 0.902) 1.300 1.323 ( -2.523 1.143 3.386) 4.374 1.345 ( 0.196 -1.761 -1.545) 2.351 1.367 ( 2.732 -2.384 0.735) 3.700 1.393 ( 3.301 0.637 -1.221) 3.577 1.427 ( -0.888 -0.623 1.002) 1.476 1.446 ( 1.461 -3.806 -3.478) 5.359 1.477 ( -0.584 0.260 -2.721) 2.795 1.510 ( 0.419 -2.602 1.800) 3.191 1.526 ( 2.169 1.049 3.164) 3.977 1.541 ( -4.152 0.810 -1.358) 4.443 1.561 ( 1.730 -1.326 1.665) 2.743 1.565 ( 2.240 -0.466 -3.201) 3.935 1.590 ( -0.362 0.337 0.806) 0.946 1.624 ( 2.251 2.720 0.377) 3.550 1.636 ( 0.594 0.334 0.236) 0.721 1.660 ( -0.298 -2.263 0.731) 2.397 1.668 ( 1.429 0.177 1.551) 2.116 1.706 ( -0.603 0.153 1.426) 1.555 1.715 ( 0.242 2.133 -0.954) 2.349 1.736 ( 0.791 -1.705 -2.712) 3.300 1.775 ( 0.274 0.025 -0.348) 0.443 1.777 ( 0.938 -1.409 -0.328) 1.724 1.819 ( -1.498 -1.962 -0.390) 2.499 1.838 ( -0.625 -4.420 2.338) 5.039 1.844 ( 1.481 0.420 -2.283) 2.753 1.869 ( 2.067 2.088 0.153) 2.942 1.922 ( -0.617 0.310 -3.478) 3.546 1.952 ( 0.874 -0.920 -0.841) 1.522 1.973 ( 0.487 2.911 0.749) 3.045 1.980 ( -0.324 1.772 1.195) 2.162 1.996 ( -2.185 0.460 0.372) 2.264 2.009 ( -2.219 0.283 1.145) 2.513 2.038 ( 3.546 0.251 -0.640) 3.612 2.048 ( 3.826 0.755 3.073) 4.965 2.061 ( 0.918 -0.113 0.995) 1.359 2.108 ( -0.378 0.046 2.295) 2.326 2.134 ( 1.766 0.980 -1.713) 2.648 2.167 ( -1.165 1.056 -0.965) 1.845 2.188 ( -1.089 -1.203 0.518) 1.704 2.206 ( -0.489 0.852 -1.581) 1.862 2.232 ( -1.353 1.932 -1.223) 2.658 2.282 ( -0.621 -2.160 3.504) 4.163 2.294 ( 2.922 -1.587 -0.673) 3.392 2.306 ( -1.509 -0.020 -1.804) 2.352 2.340 ( 1.603 4.101 1.488) 4.648 2.373 ( 2.937 -2.494 -2.900) 4.822 2.406 ( -2.412 -2.438 -3.140) 4.650 2.441 ( -0.101 1.170 -0.310) 1.215 2.456 ( 0.592 -0.307 0.312) 0.736 2.462 ( -2.282 1.500 3.148) 4.168 2.493 ( -2.405 -0.271 -0.217) 2.430 2.524 ( 1.579 0.294 1.074) 1.932 2.542 ( 1.554 -0.585 -1.021) 1.949 2.557 ( 0.205 -0.916 -0.144) 0.950 2.574 ( -0.589 0.273 -0.909) 1.117 2.597 ( 1.393 0.223 0.061) 1.412 2.625 ( -1.594 -0.106 -0.848) 1.809 2.646 ( 2.466 -0.621 0.806) 2.667 2.664 ( 2.093 -0.350 -0.499) 2.180 2.698 ( -0.042 -3.528 3.180) 4.750 2.752 ( -0.016 -0.618 -1.447) 1.574 2.772 ( 1.008 -1.441 -1.290) 2.181 2.785 ( -1.686 0.983 1.423) 2.415 2.821 ( 1.202 0.014 1.611) 2.010 2.825 ( 0.455 0.758 -0.250) 0.919 2.858 ( -1.034 0.067 -1.381) 1.727 2.941 ( 3.427 1.560 -0.131) 3.767 2.949 ( 0.833 1.944 1.633) 2.672 3.003 ( 0.098 2.156 -0.200) 2.167 3.020 ( 0.182 1.092 -1.611) 1.954 3.169 ( -2.772 1.288 -0.024) 3.057 3.183 ( -3.259 1.117 -0.318) 3.460 3.201 ( -2.007 0.363 2.191) 2.994 3.239 ( -1.088 -1.031 -0.902) 1.749 3.292 ( -1.896 -0.298 0.080) 1.921 3.303 ( -2.010 -0.956 0.421) 2.265 3.331 ( -1.973 1.382 2.020) 3.143 3.376 ( -2.460 -0.778 -4.302) 5.016 3.395 ( 1.068 0.606 -0.583) 1.360 3.455 ( 1.448 -2.107 3.838) 4.612 3.555 ( -2.229 0.797 0.179) 2.374 3.656 ( 2.034 -2.108 -4.503) 5.372 3.803 ( -0.666 0.354 2.134) 2.263 3.815 ( -2.060 1.013 0.032) 2.295 3.878 ( 1.480 2.724 0.429) 3.129 3.980 ( 4.493 -2.403 0.081) 5.096 ======================= Grid point 72 (34/40) ======================= q-point: (-0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( -6.167 4.859 3.321) 8.525 0.474 ( -3.223 1.173 0.831) 3.529 0.536 ( -4.978 8.955 1.542) 10.361 0.596 ( -6.065 3.786 -3.709) 8.054 0.759 ( 0.473 3.191 -3.447) 4.721 0.819 ( 0.910 3.581 -1.316) 3.922 0.837 ( -3.460 -2.927 -1.282) 4.710 0.865 ( -1.878 0.560 -0.522) 2.028 0.874 ( 0.607 -1.243 -0.129) 1.390 0.938 ( -1.135 -1.205 -1.868) 2.496 0.961 ( -3.800 7.840 4.422) 9.770 1.000 ( 1.134 0.809 2.566) 2.919 1.053 ( 0.752 1.262 -0.930) 1.739 1.068 ( -0.838 -3.868 -2.886) 4.898 1.109 ( 0.634 -1.066 1.376) 1.853 1.135 ( 2.589 -1.834 4.568) 5.562 1.165 ( -0.320 -1.401 2.154) 2.589 1.195 ( -0.226 -3.614 0.720) 3.692 1.231 ( -0.286 -4.869 0.577) 4.911 1.255 ( -0.359 -0.562 1.141) 1.321 1.280 ( 1.822 0.090 -0.507) 1.893 1.304 ( -0.775 -2.060 -1.485) 2.656 1.315 ( -0.036 0.262 -0.049) 0.269 1.351 ( -2.264 -3.564 -0.228) 4.228 1.373 ( -0.070 -0.977 4.398) 4.506 1.415 ( -0.747 -0.609 2.982) 3.134 1.443 ( 0.059 -1.901 -1.149) 2.222 1.467 ( 1.926 1.602 0.234) 2.516 1.479 ( 2.463 1.938 0.197) 3.140 1.504 ( -0.438 -2.162 -1.801) 2.848 1.529 ( 0.005 0.375 -0.085) 0.385 1.547 ( 0.667 -0.330 -1.804) 1.951 1.572 ( 0.453 -0.518 -3.009) 3.087 1.590 ( 0.482 -2.307 1.140) 2.618 1.622 ( 1.781 -0.955 1.590) 2.571 1.635 ( -0.193 -0.185 0.316) 0.414 1.657 ( -0.620 0.482 -2.570) 2.687 1.663 ( 1.773 1.579 -0.146) 2.378 1.671 ( 0.633 0.935 -0.015) 1.129 1.700 ( -0.568 -0.990 0.468) 1.234 1.717 ( 1.797 1.490 -1.869) 2.990 1.741 ( 0.103 -1.901 -0.716) 2.034 1.753 ( 1.009 0.021 1.249) 1.606 1.769 ( 0.177 -0.428 -1.998) 2.051 1.804 ( 1.638 -0.672 -2.178) 2.807 1.820 ( 0.434 -1.617 -2.856) 3.311 1.866 ( 0.217 -1.218 -0.764) 1.454 1.880 ( -0.261 -1.318 -1.393) 1.935 1.910 ( 2.130 -0.799 -0.031) 2.275 1.935 ( -0.005 -1.989 -2.672) 3.331 1.951 ( -2.130 2.286 0.159) 3.129 1.974 ( -1.907 -0.662 1.682) 2.628 1.992 ( -1.507 1.449 0.156) 2.097 2.008 ( -0.938 0.737 0.677) 1.372 2.063 ( -0.696 -0.763 0.517) 1.155 2.090 ( 0.722 0.682 -0.723) 1.228 2.107 ( -1.401 -1.408 0.308) 2.010 2.128 ( 1.548 4.082 1.837) 4.737 2.141 ( 0.039 1.121 -1.969) 2.266 2.160 ( 1.584 0.236 0.677) 1.739 2.176 ( -1.529 2.106 -3.297) 4.200 2.191 ( 2.970 4.008 2.456) 5.560 2.249 ( 1.126 1.101 1.230) 1.998 2.258 ( 1.327 -0.291 0.128) 1.365 2.296 ( 0.033 -0.086 1.365) 1.368 2.317 ( 0.848 -1.673 0.230) 1.889 2.328 ( -2.967 0.652 1.105) 3.232 2.360 ( 0.111 -1.957 -0.247) 1.976 2.419 ( 1.868 0.775 -0.458) 2.073 2.445 ( 0.538 0.313 -0.324) 0.702 2.461 ( 0.348 0.484 0.169) 0.620 2.475 ( -2.176 0.960 0.662) 2.469 2.493 ( 0.096 -0.061 2.077) 2.080 2.511 ( 1.156 -0.414 -2.295) 2.603 2.541 ( 0.579 -1.653 0.555) 1.838 2.550 ( -1.674 -0.425 0.223) 1.742 2.593 ( 2.488 -0.171 -0.618) 2.569 2.603 ( 0.618 0.426 0.334) 0.822 2.643 ( 1.023 -0.620 0.035) 1.197 2.676 ( 0.650 -0.955 0.277) 1.188 2.699 ( 2.356 0.209 0.511) 2.419 2.702 ( -0.695 -0.783 -0.403) 1.122 2.757 ( 0.682 -2.554 -1.582) 3.080 2.766 ( 1.226 -0.960 -2.015) 2.546 2.793 ( 0.780 -0.463 0.625) 1.101 2.819 ( -1.349 0.738 -0.492) 1.614 2.854 ( 1.583 1.004 2.659) 3.254 2.875 ( 0.069 -0.433 3.416) 3.444 2.947 ( -0.175 2.658 1.969) 3.313 2.985 ( 0.705 2.015 -2.367) 3.187 3.007 ( -0.095 0.770 0.461) 0.902 3.014 ( 0.627 0.872 -0.358) 1.132 3.115 ( -2.796 0.164 -0.721) 2.892 3.138 ( -1.437 0.910 -0.002) 1.701 3.161 ( -5.638 -1.134 0.233) 5.756 3.207 ( -2.494 -1.415 -0.336) 2.887 3.240 ( -1.069 0.331 -0.976) 1.485 3.273 ( -0.301 -0.923 0.525) 1.104 3.323 ( -1.901 2.266 2.521) 3.887 3.360 ( -0.958 1.180 4.154) 4.423 3.406 ( 0.725 -0.030 -0.830) 1.103 3.474 ( -0.724 -0.965 -1.107) 1.637 3.525 ( -0.521 0.706 -2.209) 2.377 3.617 ( 1.366 -1.382 -5.547) 5.877 3.776 ( -1.783 1.547 0.097) 2.363 3.815 ( -0.025 -0.533 -0.350) 0.638 3.941 ( 2.224 0.529 3.869) 4.494 4.043 ( 2.690 -3.919 0.314) 4.764 ======================= Grid point 73 (35/40) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 0.640 -1.144 3.571) 3.804 0.466 ( 0.640 1.144 3.571) 3.804 0.649 ( 1.183 -2.688 -1.916) 3.506 0.649 ( 1.183 2.688 -1.916) 3.506 0.731 ( -1.606 -4.989 0.056) 5.242 0.731 ( -1.606 4.989 0.056) 5.242 0.780 ( 0.697 -3.765 -4.790) 6.132 0.780 ( 0.697 3.765 -4.790) 6.132 0.930 ( 0.481 -3.670 0.147) 3.705 0.930 ( 0.481 3.670 0.147) 3.705 0.973 ( 0.287 -3.848 -2.906) 4.830 0.973 ( 0.287 3.848 -2.906) 4.830 1.092 ( -2.816 -1.431 0.577) 3.211 1.092 ( -2.816 1.431 0.577) 3.211 1.116 ( 2.201 -3.916 -1.984) 4.910 1.116 ( 2.201 3.916 -1.984) 4.910 1.162 ( -1.566 -2.327 5.206) 5.913 1.162 ( -1.566 2.327 5.206) 5.913 1.237 ( -0.720 -1.434 3.094) 3.486 1.237 ( -0.720 1.434 3.094) 3.486 1.283 ( 2.538 -2.256 4.021) 5.264 1.283 ( 2.538 2.256 4.021) 5.264 1.367 ( 0.568 -2.922 -2.319) 3.773 1.367 ( 0.568 2.922 -2.319) 3.773 1.390 ( -0.579 -0.700 3.149) 3.277 1.390 ( -0.579 0.700 3.149) 3.277 1.452 ( -0.621 -2.844 -0.173) 2.916 1.452 ( -0.621 2.844 -0.173) 2.916 1.492 ( -0.557 -2.853 0.720) 2.995 1.492 ( -0.557 2.853 0.720) 2.995 1.535 ( -0.462 -1.457 -2.961) 3.332 1.535 ( -0.462 1.457 -2.961) 3.332 1.570 ( 0.315 -5.250 3.247) 6.181 1.570 ( 0.315 5.250 3.247) 6.181 1.610 ( -0.539 -1.056 0.315) 1.227 1.610 ( -0.539 1.056 0.315) 1.227 1.649 ( -0.295 -1.703 -1.200) 2.104 1.649 ( -0.295 1.703 -1.200) 2.104 1.677 ( -0.498 -2.721 -0.556) 2.822 1.677 ( -0.498 2.721 -0.556) 2.822 1.746 ( -0.129 -2.095 -3.876) 4.408 1.746 ( -0.129 2.095 -3.876) 4.408 1.778 ( 1.687 -1.854 -0.738) 2.613 1.778 ( 1.687 1.854 -0.738) 2.613 1.794 ( 0.196 -1.589 0.896) 1.835 1.794 ( 0.196 1.589 0.896) 1.835 1.861 ( 0.589 -0.715 -0.184) 0.944 1.861 ( 0.589 0.715 -0.184) 0.944 1.895 ( 0.409 -1.880 -5.643) 5.962 1.895 ( 0.409 1.880 -5.643) 5.962 1.944 ( 1.392 -0.555 -0.326) 1.534 1.944 ( 1.392 0.555 -0.326) 1.534 1.985 ( -0.372 -2.045 -1.519) 2.575 1.985 ( -0.372 2.045 -1.519) 2.575 2.038 ( -1.745 -1.083 0.480) 2.109 2.038 ( -1.745 1.083 0.480) 2.109 2.073 ( -1.179 -1.175 0.001) 1.665 2.073 ( -1.179 1.175 0.001) 1.665 2.199 ( -1.984 -2.212 1.515) 3.335 2.199 ( -1.984 2.212 1.515) 3.335 2.252 ( 1.018 -1.452 1.000) 2.036 2.252 ( 1.018 1.452 1.000) 2.036 2.300 ( 0.882 -1.965 1.281) 2.506 2.300 ( 0.882 1.965 1.281) 2.506 2.320 ( 1.538 -2.859 1.178) 3.453 2.320 ( 1.538 2.859 1.178) 3.453 2.364 ( 2.483 -0.810 1.037) 2.810 2.364 ( 2.483 0.810 1.037) 2.810 2.402 ( -2.281 -0.642 -1.836) 2.997 2.402 ( -2.281 0.642 -1.836) 2.997 2.476 ( -0.085 -1.251 -1.209) 1.742 2.476 ( -0.085 1.251 -1.209) 1.742 2.514 ( -0.327 -2.000 2.353) 3.105 2.514 ( -0.327 2.000 2.353) 3.105 2.530 ( -0.453 -0.971 0.999) 1.465 2.530 ( -0.453 0.971 0.999) 1.465 2.617 ( -0.569 -1.882 1.106) 2.256 2.617 ( -0.569 1.882 1.106) 2.256 2.655 ( 0.287 -1.188 -0.234) 1.245 2.655 ( 0.287 1.188 -0.234) 1.245 2.719 ( 0.115 -1.715 -2.161) 2.761 2.719 ( 0.115 1.715 -2.161) 2.761 2.752 ( 1.787 -0.290 -1.305) 2.232 2.752 ( 1.787 0.290 -1.305) 2.232 2.797 ( 0.097 -1.233 2.328) 2.636 2.797 ( 0.097 1.233 2.328) 2.636 2.859 ( -2.061 -1.129 -1.831) 2.979 2.859 ( -2.061 1.129 -1.831) 2.979 2.996 ( -0.286 -0.696 -0.055) 0.754 2.996 ( -0.286 0.696 -0.055) 0.754 3.030 ( 0.634 -1.516 1.841) 2.468 3.030 ( 0.634 1.516 1.841) 2.468 3.104 ( 1.518 -0.182 0.204) 1.543 3.104 ( 1.518 0.182 0.204) 1.543 3.140 ( -0.956 -1.455 -0.642) 1.856 3.140 ( -0.956 1.455 -0.642) 1.856 3.279 ( 0.909 -0.857 2.965) 3.218 3.279 ( 0.909 0.857 2.965) 3.218 3.363 ( -2.483 -3.007 -1.973) 4.370 3.363 ( -2.483 3.007 -1.973) 4.370 3.409 ( -0.103 -0.360 3.125) 3.148 3.409 ( -0.103 0.360 3.125) 3.148 3.537 ( 1.359 -2.837 -5.004) 5.910 3.537 ( 1.359 2.837 -5.004) 5.910 3.803 ( 0.191 -0.974 0.414) 1.075 3.803 ( 0.191 0.974 0.414) 1.075 3.998 ( -0.279 -1.723 0.721) 1.888 3.998 ( -0.279 1.723 0.721) 1.888 ======================= Grid point 75 (36/40) ======================= q-point: ( 0.17 -0.50 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 5.675 -1.984 -1.159) 6.122 0.540 ( 5.675 1.984 -1.159) 6.122 0.668 ( 4.118 -1.239 -1.429) 4.532 0.668 ( 4.118 1.239 -1.429) 4.532 0.751 ( 3.044 -4.902 3.101) 6.551 0.751 ( 3.044 4.902 3.101) 6.551 0.805 ( 5.059 -2.830 -1.766) 6.059 0.805 ( 5.059 2.830 -1.766) 6.059 0.915 ( -1.313 -4.330 -1.232) 4.690 0.915 ( -1.313 4.330 -1.232) 4.690 0.966 ( 0.659 -0.576 0.975) 1.310 0.966 ( 0.659 0.576 0.975) 1.310 1.041 ( -2.564 -3.051 -0.217) 3.991 1.041 ( -2.564 3.051 -0.217) 3.991 1.143 ( -0.676 -3.372 1.610) 3.798 1.143 ( -0.676 3.372 1.610) 3.798 1.180 ( 0.924 -0.515 1.725) 2.024 1.180 ( 0.924 0.515 1.725) 2.024 1.255 ( -1.612 -1.142 -0.550) 2.051 1.255 ( -1.612 1.142 -0.550) 2.051 1.290 ( -3.104 -1.749 -3.710) 5.144 1.290 ( -3.104 1.749 -3.710) 5.144 1.359 ( 0.127 -1.015 -1.568) 1.872 1.359 ( 0.127 1.015 -1.568) 1.872 1.400 ( 0.293 -3.643 3.043) 4.756 1.400 ( 0.293 3.643 3.043) 4.756 1.447 ( 0.043 -3.173 1.818) 3.657 1.447 ( 0.043 3.173 1.818) 3.657 1.498 ( -0.566 -1.577 1.195) 2.058 1.498 ( -0.566 1.577 1.195) 2.058 1.511 ( 0.124 -2.043 -2.773) 3.446 1.511 ( 0.124 2.043 -2.773) 3.446 1.583 ( 0.534 -2.085 2.388) 3.215 1.583 ( 0.534 2.085 2.388) 3.215 1.611 ( -0.816 -2.180 -0.982) 2.526 1.611 ( -0.816 2.180 -0.982) 2.526 1.631 ( -0.748 -0.965 1.262) 1.757 1.631 ( -0.748 0.965 1.262) 1.757 1.689 ( 0.414 -2.414 0.522) 2.504 1.689 ( 0.414 2.414 0.522) 2.504 1.707 ( -0.727 -1.249 -0.032) 1.446 1.707 ( -0.727 1.249 -0.032) 1.446 1.768 ( -2.183 -1.595 -0.034) 2.704 1.768 ( -2.183 1.595 -0.034) 2.704 1.798 ( -0.297 -2.522 -2.421) 3.508 1.798 ( -0.297 2.522 -2.421) 3.508 1.840 ( 0.884 -2.561 -0.270) 2.723 1.840 ( 0.884 2.561 -0.270) 2.723 1.884 ( 1.359 -2.960 -2.333) 4.007 1.884 ( 1.359 2.960 -2.333) 4.007 1.936 ( -0.275 -2.874 -0.522) 2.934 1.936 ( -0.275 2.874 -0.522) 2.934 1.984 ( 0.243 -1.645 0.813) 1.851 1.984 ( 0.243 1.645 0.813) 1.851 2.060 ( 3.485 -0.100 1.437) 3.771 2.060 ( 3.485 0.100 1.437) 3.771 2.094 ( 0.984 -0.237 1.830) 2.092 2.094 ( 0.984 0.237 1.830) 2.092 2.174 ( -2.469 -1.225 1.295) 3.045 2.174 ( -2.469 1.225 1.295) 3.045 2.247 ( -2.067 -0.927 -1.264) 2.595 2.247 ( -2.067 0.927 -1.264) 2.595 2.299 ( -2.437 -0.581 -0.312) 2.525 2.299 ( -2.437 0.581 -0.312) 2.525 2.318 ( -0.029 -0.846 -0.392) 0.933 2.318 ( -0.029 0.846 -0.392) 0.933 2.375 ( 1.790 -1.132 -2.266) 3.102 2.375 ( 1.790 1.132 -2.266) 3.102 2.424 ( 1.168 -1.351 0.839) 1.973 2.424 ( 1.168 1.351 0.839) 1.973 2.466 ( 0.462 -0.952 -0.005) 1.059 2.466 ( 0.462 0.952 -0.005) 1.059 2.514 ( -1.255 -0.555 0.267) 1.398 2.514 ( -1.255 0.555 0.267) 1.398 2.539 ( 0.035 -1.305 0.240) 1.327 2.539 ( 0.035 1.305 0.240) 1.327 2.618 ( -1.339 -2.185 0.067) 2.564 2.618 ( -1.339 2.185 0.067) 2.564 2.647 ( 0.304 -1.832 0.448) 1.910 2.647 ( 0.304 1.832 0.448) 1.910 2.679 ( -2.110 -0.854 0.879) 2.440 2.679 ( -2.110 0.854 0.879) 2.440 2.729 ( -1.250 -1.913 -2.036) 3.060 2.729 ( -1.250 1.913 -2.036) 3.060 2.827 ( 1.100 -2.357 -1.842) 3.187 2.827 ( 1.100 2.357 -1.842) 3.187 2.866 ( 1.650 -1.146 3.765) 4.267 2.866 ( 1.650 1.146 3.765) 4.267 2.965 ( -3.211 -1.059 0.397) 3.405 2.965 ( -3.211 1.059 0.397) 3.405 3.046 ( 1.155 -0.918 -2.090) 2.558 3.046 ( 1.155 0.918 -2.090) 2.558 3.133 ( 1.389 -1.354 -0.235) 1.954 3.133 ( 1.389 1.354 -0.235) 1.954 3.169 ( 4.501 -0.918 0.002) 4.594 3.169 ( 4.501 0.918 0.002) 4.594 3.280 ( -2.271 -1.046 -1.100) 2.731 3.280 ( -2.271 1.046 -1.100) 2.731 3.343 ( 0.321 -0.258 3.095) 3.122 3.343 ( 0.321 0.258 3.095) 3.122 3.454 ( 0.842 -2.218 2.627) 3.540 3.454 ( 0.842 2.218 2.627) 3.540 3.509 ( 1.565 -1.726 -3.821) 4.475 3.509 ( 1.565 1.726 -3.821) 4.475 3.811 ( 0.740 -0.461 -0.223) 0.900 3.811 ( 0.740 0.461 -0.223) 0.900 3.985 ( -2.018 -1.192 0.388) 2.376 3.985 ( -2.018 1.192 0.388) 2.376 ======================= Grid point 79 (37/40) ======================= q-point: ( 0.33 -0.50 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 5.925 -1.465 -3.489) 7.030 0.604 ( 5.925 1.465 -3.489) 7.030 0.735 ( 4.907 -0.879 -1.361) 5.167 0.735 ( 4.907 0.879 -1.361) 5.167 0.818 ( 1.398 -4.006 -4.207) 5.975 0.818 ( 1.398 4.006 -4.207) 5.975 0.861 ( 1.921 -3.433 2.717) 4.781 0.861 ( 1.921 3.433 2.717) 4.781 0.928 ( 2.101 -0.642 0.489) 2.251 0.928 ( 2.101 0.642 0.489) 2.251 0.948 ( -1.128 -5.511 1.922) 5.944 0.948 ( -1.128 5.511 1.922) 5.944 1.062 ( 0.997 -1.953 2.228) 3.126 1.062 ( 0.997 1.953 2.228) 3.126 1.112 ( -2.242 -4.439 -1.278) 5.135 1.112 ( -2.242 4.439 -1.278) 5.135 1.168 ( -0.249 -0.900 -1.768) 2.000 1.168 ( -0.249 0.900 -1.768) 2.000 1.211 ( -0.510 -1.925 2.409) 3.125 1.211 ( -0.510 1.925 2.409) 3.125 1.285 ( -1.138 -2.293 1.144) 2.804 1.285 ( -1.138 2.293 1.144) 2.804 1.314 ( -0.906 -3.425 -2.396) 4.277 1.314 ( -0.906 3.425 -2.396) 4.277 1.401 ( -0.815 -2.627 -2.256) 3.558 1.401 ( -0.815 2.627 -2.256) 3.558 1.422 ( -3.380 -1.572 2.812) 4.669 1.422 ( -3.380 1.572 2.812) 4.669 1.508 ( -1.663 -1.305 1.644) 2.678 1.508 ( -1.663 1.305 1.644) 2.678 1.547 ( 3.923 -1.007 -0.340) 4.064 1.547 ( 3.923 1.007 -0.340) 4.064 1.581 ( -2.694 -3.033 0.176) 4.060 1.581 ( -2.694 3.033 0.176) 4.060 1.595 ( 0.869 -1.317 -1.709) 2.326 1.595 ( 0.869 1.317 -1.709) 2.326 1.658 ( 1.914 -1.082 2.270) 3.161 1.658 ( 1.914 1.082 2.270) 3.161 1.680 ( -1.054 -1.697 -0.534) 2.068 1.680 ( -1.054 1.697 -0.534) 2.068 1.716 ( -0.878 -0.764 2.898) 3.123 1.716 ( -0.878 0.764 2.898) 3.123 1.742 ( 0.876 -1.231 1.009) 1.817 1.742 ( 0.876 1.231 1.009) 1.817 1.780 ( -0.153 -2.430 -2.015) 3.160 1.780 ( -0.153 2.430 -2.015) 3.160 1.818 ( 0.326 -4.114 -3.385) 5.338 1.818 ( 0.326 4.114 -3.385) 5.338 1.917 ( 2.074 -3.820 1.360) 4.554 1.917 ( 2.074 3.820 1.360) 4.554 1.958 ( 0.749 -0.844 3.429) 3.610 1.958 ( 0.749 0.844 3.429) 3.610 2.008 ( 0.985 -1.144 0.805) 1.711 2.008 ( 0.985 1.144 0.805) 1.711 2.086 ( -2.531 -0.898 -0.830) 2.811 2.086 ( -2.531 0.898 -0.830) 2.811 2.119 ( -0.987 -0.325 0.258) 1.071 2.119 ( -0.987 0.325 0.258) 1.071 2.170 ( 0.710 -2.517 2.123) 3.369 2.170 ( 0.710 2.517 2.123) 3.369 2.197 ( -3.613 -2.467 -0.518) 4.406 2.197 ( -3.613 2.467 -0.518) 4.406 2.237 ( 0.707 -3.232 -3.142) 4.563 2.237 ( 0.707 3.232 -3.142) 4.563 2.325 ( -0.355 -1.265 0.829) 1.554 2.325 ( -0.355 1.265 0.829) 1.554 2.348 ( -0.437 -2.423 -4.223) 4.888 2.348 ( -0.437 2.423 -4.223) 4.888 2.422 ( -1.735 -2.114 1.028) 2.922 2.422 ( -1.735 2.114 1.028) 2.922 2.482 ( 1.693 -0.895 0.379) 1.953 2.482 ( 1.693 0.895 0.379) 1.953 2.509 ( 0.629 -1.122 0.841) 1.537 2.509 ( 0.629 1.122 0.841) 1.537 2.544 ( 0.231 -3.025 -1.489) 3.380 2.544 ( 0.231 3.025 -1.489) 3.380 2.608 ( -1.043 -0.932 0.476) 1.477 2.608 ( -1.043 0.932 0.476) 1.477 2.622 ( -0.976 -1.557 -0.441) 1.890 2.622 ( -0.976 1.557 -0.441) 1.890 2.687 ( 0.772 -0.950 -0.080) 1.227 2.687 ( 0.772 0.950 -0.080) 1.227 2.716 ( 0.551 -3.325 -0.876) 3.483 2.716 ( 0.551 3.325 -0.876) 3.483 2.833 ( 1.429 -1.141 -0.213) 1.841 2.833 ( 1.429 1.141 -0.213) 1.841 2.879 ( -1.900 -0.265 -1.947) 2.733 2.879 ( -1.900 0.265 -1.947) 2.733 2.931 ( -3.264 -1.231 3.249) 4.767 2.931 ( -3.264 1.231 3.249) 4.767 3.040 ( 1.920 -1.153 -2.746) 3.544 3.040 ( 1.920 1.153 -2.746) 3.544 3.163 ( 1.656 -0.156 1.027) 1.955 3.163 ( 1.656 0.156 1.027) 1.955 3.228 ( 2.890 -0.243 0.525) 2.947 3.228 ( 2.890 0.243 0.525) 2.947 3.262 ( 0.561 -0.919 0.292) 1.115 3.262 ( 0.561 0.919 0.292) 1.115 3.367 ( -1.699 -0.589 2.412) 3.009 3.367 ( -1.699 0.589 2.412) 3.009 3.461 ( 0.811 -3.976 -3.018) 5.057 3.461 ( 0.811 3.976 -3.018) 5.057 3.531 ( 1.643 -1.262 2.391) 3.163 3.531 ( 1.643 1.262 2.391) 3.163 3.827 ( 1.774 -0.438 -0.463) 1.885 3.827 ( 1.774 0.438 -0.463) 1.885 3.944 ( -3.072 -1.893 -0.386) 3.629 3.944 ( -3.072 1.893 -0.386) 3.629 ======================= Grid point 81 (38/40) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 2.466 -0.326 -2.089) 3.248 0.654 ( 2.466 0.326 -2.089) 3.248 0.716 ( -0.726 -1.994 -4.775) 5.226 0.716 ( -0.726 1.994 -4.775) 5.226 0.798 ( -1.111 -2.382 -0.742) 2.731 0.798 ( -1.111 2.382 -0.742) 2.731 0.853 ( -0.641 -2.879 0.121) 2.952 0.853 ( -0.641 2.879 0.121) 2.952 0.923 ( -1.082 -1.388 -0.076) 1.761 0.923 ( -1.082 1.388 -0.076) 1.761 1.003 ( 1.210 -1.093 -0.941) 1.883 1.003 ( 1.210 1.093 -0.941) 1.883 1.072 ( 0.326 -1.656 2.429) 2.958 1.072 ( 0.326 1.657 2.429) 2.958 1.154 ( 1.849 -1.581 3.235) 4.048 1.154 ( 1.849 1.581 3.235) 4.048 1.177 ( -0.157 -1.110 2.597) 2.828 1.177 ( -0.157 1.110 2.597) 2.828 1.222 ( -0.534 -2.383 -0.614) 2.518 1.222 ( -0.534 2.383 -0.614) 2.518 1.251 ( 0.128 -2.545 -1.818) 3.130 1.251 ( 0.128 2.545 -1.818) 3.130 1.298 ( -0.219 -0.488 0.068) 0.539 1.298 ( -0.219 0.488 0.068) 0.539 1.380 ( -1.673 -1.745 0.782) 2.541 1.380 ( -1.673 1.745 0.782) 2.541 1.414 ( 1.105 -2.345 -0.217) 2.601 1.414 ( 1.105 2.345 -0.217) 2.601 1.475 ( -1.065 -1.297 -0.301) 1.706 1.475 ( -1.065 1.297 -0.301) 1.706 1.526 ( -1.239 -1.428 -1.304) 2.297 1.526 ( -1.239 1.428 -1.304) 2.297 1.596 ( 1.284 -0.776 0.973) 1.788 1.596 ( 1.284 0.776 0.973) 1.788 1.629 ( 0.820 -0.779 1.622) 1.978 1.629 ( 0.820 0.779 1.622) 1.978 1.655 ( -2.436 -2.581 0.289) 3.561 1.655 ( -2.436 2.581 0.289) 3.561 1.693 ( -0.519 -2.760 -0.073) 2.809 1.693 ( -0.519 2.760 -0.073) 2.809 1.722 ( -1.943 -1.669 0.803) 2.684 1.722 ( -1.943 1.669 0.803) 2.684 1.746 ( 0.948 -3.824 0.360) 3.956 1.746 ( 0.948 3.824 0.360) 3.956 1.785 ( 2.316 -2.853 -0.188) 3.679 1.785 ( 2.316 2.853 -0.188) 3.679 1.861 ( 5.080 -1.414 2.296) 5.752 1.861 ( 5.080 1.414 2.296) 5.752 1.934 ( -3.952 -4.133 -0.473) 5.738 1.934 ( -3.952 4.133 -0.473) 5.738 1.974 ( 1.472 -2.191 -1.251) 2.921 1.974 ( 1.472 2.191 -1.251) 2.921 2.008 ( -0.683 -1.580 0.040) 1.721 2.008 ( -0.683 1.580 0.040) 1.721 2.043 ( 0.712 -1.776 -0.394) 1.953 2.043 ( 0.712 1.776 -0.394) 1.953 2.074 ( -0.987 -1.280 -1.688) 2.337 2.074 ( -0.987 1.280 -1.688) 2.337 2.136 ( -1.982 -1.486 -0.066) 2.478 2.136 ( -1.982 1.486 -0.066) 2.478 2.210 ( -1.313 -1.989 1.692) 2.923 2.210 ( -1.313 1.989 1.692) 2.923 2.273 ( 3.104 -3.286 -2.135) 4.999 2.273 ( 3.104 3.286 -2.135) 4.999 2.290 ( 0.696 -0.780 -0.325) 1.095 2.290 ( 0.696 0.780 -0.325) 1.095 2.358 ( 1.521 -2.136 0.916) 2.778 2.358 ( 1.521 2.136 0.916) 2.778 2.410 ( -1.700 -3.149 1.669) 3.949 2.410 ( -1.700 3.149 1.669) 3.949 2.470 ( -1.302 -1.474 -1.895) 2.731 2.470 ( -1.302 1.474 -1.895) 2.731 2.519 ( -0.851 -1.644 0.407) 1.895 2.519 ( -0.851 1.644 0.407) 1.895 2.547 ( 1.131 -1.012 -0.938) 1.785 2.547 ( 1.131 1.013 -0.938) 1.785 2.598 ( 0.234 -0.823 1.214) 1.485 2.598 ( 0.234 0.823 1.214) 1.485 2.629 ( 1.053 -2.007 -0.522) 2.326 2.629 ( 1.053 2.007 -0.522) 2.326 2.664 ( -1.479 -3.256 -3.745) 5.178 2.664 ( -1.479 3.256 -3.745) 5.178 2.729 ( 1.198 -0.699 2.325) 2.708 2.729 ( 1.198 0.699 2.325) 2.708 2.816 ( -1.147 -0.428 -2.783) 3.040 2.816 ( -1.147 0.428 -2.783) 3.040 2.870 ( -0.594 -1.088 1.819) 2.201 2.870 ( -0.594 1.088 1.819) 2.201 2.914 ( 0.737 -1.218 0.002) 1.423 2.914 ( 0.737 1.218 0.002) 1.423 3.039 ( 0.792 -1.149 -1.771) 2.255 3.039 ( 0.792 1.149 -1.771) 2.255 3.195 ( -0.263 -0.390 2.417) 2.463 3.195 ( -0.263 0.390 2.417) 2.463 3.252 ( -0.006 -1.755 -1.446) 2.274 3.252 ( -0.006 1.755 -1.446) 2.274 3.300 ( 0.808 -0.491 2.629) 2.794 3.300 ( 0.808 0.491 2.629) 2.794 3.356 ( -1.221 -0.726 1.870) 2.348 3.356 ( -1.221 0.726 1.870) 2.348 3.427 ( -1.056 -2.763 -2.750) 4.039 3.427 ( -1.056 2.763 -2.750) 4.039 3.581 ( 1.491 -1.633 1.488) 2.664 3.581 ( 1.491 1.633 1.488) 2.664 3.844 ( 0.010 -0.134 -0.406) 0.428 3.844 ( 0.010 0.134 -0.406) 0.428 3.901 ( -0.308 -0.329 -0.616) 0.763 3.901 ( -0.308 0.329 -0.616) 0.763 ======================= Grid point 85 (39/40) ======================= q-point: (-0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( -6.195 -1.025 -1.430) 6.440 0.571 ( -6.195 1.025 -1.430) 6.440 0.724 ( 0.040 -3.035 -1.087) 3.224 0.724 ( 0.040 3.035 -1.087) 3.224 0.755 ( -2.201 -6.309 0.951) 6.749 0.755 ( -2.201 6.309 0.951) 6.749 0.873 ( 1.894 -4.045 1.376) 4.674 0.873 ( 1.894 4.045 1.376) 4.674 0.914 ( -0.430 -2.753 0.330) 2.806 0.914 ( -0.430 2.753 0.330) 2.806 1.011 ( 0.946 -3.578 -0.521) 3.737 1.011 ( 0.946 3.578 -0.521) 3.737 1.070 ( -0.667 -2.700 -0.220) 2.790 1.070 ( -0.667 2.700 -0.220) 2.790 1.111 ( -5.359 -1.291 -1.624) 5.747 1.111 ( -5.359 1.291 -1.624) 5.747 1.172 ( -2.040 -1.793 -0.549) 2.771 1.172 ( -2.040 1.793 -0.549) 2.771 1.235 ( -0.609 -2.576 2.591) 3.704 1.235 ( -0.609 2.576 2.591) 3.704 1.276 ( 3.862 -1.050 -1.273) 4.200 1.276 ( 3.862 1.050 -1.273) 4.200 1.327 ( 1.217 -1.743 0.534) 2.192 1.327 ( 1.217 1.743 0.534) 2.192 1.364 ( 0.516 -2.464 -0.037) 2.517 1.364 ( 0.516 2.464 -0.037) 2.517 1.440 ( 1.105 -2.301 -0.188) 2.559 1.440 ( 1.105 2.301 -0.188) 2.559 1.494 ( 1.535 -2.974 0.994) 3.491 1.494 ( 1.535 2.974 0.994) 3.491 1.523 ( -0.477 -2.199 1.440) 2.671 1.523 ( -0.477 2.199 1.440) 2.671 1.563 ( -3.205 -2.415 -0.861) 4.105 1.563 ( -3.205 2.415 -0.861) 4.105 1.605 ( -2.111 -2.546 0.035) 3.308 1.605 ( -2.111 2.546 0.035) 3.308 1.648 ( -0.500 -1.608 0.784) 1.857 1.648 ( -0.500 1.608 0.784) 1.857 1.689 ( -0.221 -1.006 0.896) 1.364 1.689 ( -0.221 1.006 0.896) 1.364 1.719 ( 1.752 -1.599 1.899) 3.039 1.719 ( 1.752 1.599 1.899) 3.039 1.774 ( 1.139 -1.170 -1.464) 2.193 1.774 ( 1.139 1.170 -1.464) 2.193 1.797 ( 0.255 -0.994 -1.199) 1.578 1.797 ( 0.255 0.994 -1.199) 1.578 1.862 ( 0.378 -2.871 -5.089) 5.855 1.862 ( 0.378 2.871 -5.089) 5.855 1.937 ( 0.367 -1.396 0.631) 1.575 1.937 ( 0.367 1.396 0.631) 1.575 1.998 ( -0.277 -0.705 0.433) 0.873 1.998 ( -0.277 0.705 0.433) 0.873 2.022 ( -0.562 -1.531 -0.694) 1.773 2.022 ( -0.562 1.531 -0.694) 1.773 2.056 ( 2.304 -2.418 2.291) 4.050 2.056 ( 2.304 2.418 2.291) 4.050 2.084 ( 4.515 -3.117 0.908) 5.561 2.084 ( 4.515 3.117 0.908) 5.561 2.133 ( 0.917 -1.803 1.506) 2.522 2.133 ( 0.917 1.803 1.506) 2.522 2.205 ( -2.291 -2.041 2.033) 3.681 2.205 ( -2.291 2.041 2.033) 3.681 2.252 ( 0.240 -0.156 -1.022) 1.062 2.252 ( 0.240 0.156 -1.022) 1.062 2.303 ( -0.427 -2.137 -4.670) 5.154 2.303 ( -0.427 2.137 -4.670) 5.154 2.347 ( 0.023 -2.303 -0.490) 2.354 2.347 ( 0.023 2.303 -0.490) 2.354 2.426 ( 0.374 -2.409 0.891) 2.595 2.426 ( 0.374 2.409 0.891) 2.595 2.475 ( 0.218 -1.720 1.917) 2.584 2.475 ( 0.218 1.720 1.917) 2.584 2.510 ( -0.023 -1.172 0.031) 1.172 2.510 ( -0.023 1.172 0.031) 1.172 2.533 ( -1.305 -0.693 -0.589) 1.590 2.533 ( -1.305 0.693 -0.589) 1.590 2.587 ( -0.941 -0.961 -0.311) 1.381 2.587 ( -0.941 0.961 -0.311) 1.381 2.643 ( 0.654 -1.782 0.428) 1.946 2.643 ( 0.654 1.782 0.428) 1.946 2.650 ( 2.096 -0.751 0.599) 2.306 2.650 ( 2.096 0.751 0.599) 2.306 2.749 ( 0.367 -0.574 -2.253) 2.354 2.749 ( 0.367 0.574 -2.253) 2.354 2.809 ( 0.387 -1.026 2.890) 3.091 2.809 ( 0.387 1.026 2.890) 3.091 2.847 ( -0.436 -1.150 -1.331) 1.812 2.847 ( -0.436 1.150 -1.331) 1.812 2.963 ( 2.363 -0.485 0.819) 2.547 2.963 ( 2.363 0.485 0.819) 2.547 3.029 ( 0.693 -0.496 -1.573) 1.789 3.029 ( 0.693 0.496 -1.573) 1.789 3.196 ( -3.212 -1.058 0.816) 3.479 3.196 ( -3.212 1.058 0.816) 3.479 3.210 ( -2.347 -1.889 -0.505) 3.054 3.210 ( -2.347 1.889 -0.505) 3.054 3.290 ( -2.677 -0.232 -0.310) 2.705 3.290 ( -2.677 0.232 -0.310) 2.705 3.361 ( -1.388 -1.271 0.496) 1.946 3.361 ( -1.388 1.271 0.496) 1.946 3.413 ( 0.733 -1.830 1.719) 2.616 3.413 ( 0.733 1.830 1.719) 2.616 3.597 ( 0.632 -3.416 -1.840) 3.932 3.597 ( 0.632 3.416 -1.840) 3.932 3.819 ( -1.790 -0.694 -0.002) 1.920 3.819 ( -1.790 0.694 -0.002) 1.920 3.929 ( 2.868 -2.878 0.404) 4.083 3.929 ( 2.868 2.878 0.404) 4.083 ======================= Grid point 87 (40/40) ======================= q-point: (-0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( -5.568 -0.699 2.050) 5.975 0.476 ( -5.568 0.699 2.050) 5.975 0.674 ( -2.344 -4.696 -1.253) 5.395 0.674 ( -2.344 4.696 -1.253) 5.395 0.754 ( -1.520 -3.826 1.609) 4.420 0.754 ( -1.520 3.826 1.609) 4.420 0.858 ( -2.165 -2.269 -4.257) 5.288 0.858 ( -2.165 2.269 -4.257) 5.288 0.942 ( 1.243 -2.395 -1.060) 2.899 0.942 ( 1.243 2.395 -1.060) 2.899 0.978 ( -0.320 -2.166 -1.736) 2.795 0.978 ( -0.320 2.166 -1.736) 2.795 1.070 ( 1.344 -1.116 -1.012) 2.020 1.070 ( 1.344 1.116 -1.012) 2.020 1.092 ( 0.917 -4.283 4.787) 6.488 1.092 ( 0.917 4.283 4.787) 6.488 1.147 ( -0.534 -0.563 1.436) 1.633 1.147 ( -0.534 0.563 1.436) 1.633 1.256 ( -3.932 -4.104 1.484) 5.874 1.256 ( -3.932 4.104 1.484) 5.874 1.269 ( -1.491 -1.010 -2.918) 3.429 1.269 ( -1.491 1.010 -2.918) 3.429 1.317 ( 1.627 -1.572 4.155) 4.731 1.317 ( 1.627 1.572 4.155) 4.731 1.386 ( 0.727 -2.364 -1.679) 2.990 1.386 ( 0.727 2.364 -1.679) 2.990 1.449 ( -1.206 -3.610 2.279) 4.436 1.449 ( -1.206 3.610 2.279) 4.436 1.504 ( 0.982 -1.619 0.932) 2.111 1.504 ( 0.982 1.619 0.932) 2.111 1.537 ( -0.051 -2.005 -0.395) 2.045 1.537 ( -0.051 2.005 -0.395) 2.045 1.546 ( 0.260 -3.613 1.767) 4.031 1.546 ( 0.260 3.613 1.767) 4.031 1.610 ( 0.029 -2.185 0.071) 2.187 1.610 ( 0.029 2.185 0.071) 2.187 1.650 ( -0.641 -0.749 0.341) 1.043 1.650 ( -0.641 0.749 0.341) 1.043 1.699 ( 1.762 -1.522 -1.047) 2.553 1.699 ( 1.762 1.522 -1.047) 2.553 1.739 ( 0.983 -2.093 -0.614) 2.393 1.739 ( 0.983 2.093 -0.614) 2.393 1.786 ( 1.778 -2.551 -2.925) 4.269 1.786 ( 1.778 2.551 -2.925) 4.269 1.794 ( 0.420 -3.029 -1.422) 3.372 1.794 ( 0.420 3.029 -1.422) 3.372 1.835 ( 2.511 -2.555 -1.983) 4.095 1.835 ( 2.511 2.555 -1.983) 4.095 1.922 ( 0.742 -2.161 -2.180) 3.158 1.922 ( 0.742 2.161 -2.180) 3.158 1.975 ( -1.899 -0.771 -2.033) 2.886 1.975 ( -1.899 0.771 -2.033) 2.886 1.994 ( -0.745 -2.575 0.327) 2.701 1.994 ( -0.745 2.575 0.327) 2.701 2.090 ( -3.627 -2.013 1.556) 4.431 2.090 ( -3.627 2.013 1.556) 4.431 2.112 ( -1.724 -2.676 -2.593) 4.105 2.112 ( -1.724 2.676 -2.593) 4.105 2.174 ( 2.414 -1.034 2.047) 3.329 2.174 ( 2.414 1.034 2.047) 3.329 2.222 ( 1.774 -2.515 1.368) 3.368 2.222 ( 1.774 2.515 1.368) 3.368 2.259 ( -0.568 -2.228 1.317) 2.649 2.259 ( -0.568 2.228 1.317) 2.649 2.293 ( 4.407 -1.919 1.292) 4.977 2.293 ( 4.407 1.919 1.292) 4.977 2.331 ( -1.848 -1.835 -0.859) 2.742 2.331 ( -1.848 1.835 -0.859) 2.742 2.436 ( 0.514 -1.788 -0.133) 1.865 2.436 ( 0.514 1.788 -0.133) 1.865 2.479 ( 0.281 -1.418 0.029) 1.446 2.479 ( 0.281 1.418 0.029) 1.446 2.498 ( -1.416 -0.355 1.506) 2.098 2.498 ( -1.416 0.355 1.506) 2.098 2.534 ( -0.139 -1.146 0.087) 1.158 2.534 ( -0.139 1.146 0.087) 1.158 2.600 ( 0.841 -1.228 1.471) 2.093 2.600 ( 0.841 1.228 1.471) 2.093 2.650 ( -0.156 -1.000 0.090) 1.016 2.650 ( -0.156 1.000 0.090) 1.016 2.696 ( 2.902 -0.078 -0.093) 2.905 2.696 ( 2.902 0.078 -0.093) 2.905 2.738 ( 2.059 -1.224 -2.278) 3.306 2.738 ( 2.059 1.224 -2.278) 3.306 2.812 ( -1.222 -1.210 -1.215) 2.106 2.812 ( -1.222 1.210 -1.215) 2.106 2.869 ( 0.671 -0.334 3.082) 3.172 2.869 ( 0.671 0.334 3.082) 3.172 2.990 ( -0.019 -1.641 2.296) 2.822 2.990 ( -0.019 1.641 2.296) 2.822 3.020 ( 0.835 -0.651 -3.717) 3.865 3.020 ( 0.835 0.651 -3.717) 3.865 3.126 ( -3.826 -1.178 -0.022) 4.003 3.126 ( -3.826 1.178 -0.022) 4.003 3.176 ( -2.844 -1.846 0.167) 3.395 3.176 ( -2.844 1.846 0.167) 3.395 3.253 ( -0.508 -0.982 0.112) 1.111 3.253 ( -0.508 0.982 0.112) 1.111 3.365 ( -1.526 -1.274 4.229) 4.673 3.365 ( -1.526 1.274 4.229) 4.673 3.424 ( -0.434 -2.680 -1.091) 2.926 3.424 ( -0.434 2.680 -1.091) 2.926 3.571 ( 0.773 -3.133 -4.274) 5.355 3.571 ( 0.773 3.133 -4.274) 5.355 3.801 ( -0.735 -1.104 0.454) 1.402 3.801 ( -0.735 1.104 0.454) 1.402 3.977 ( 1.794 -3.015 0.912) 3.625 3.977 ( 1.794 3.015 0.912) 3.625 =================== 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 3/11664 10.0 9.802 7.576 6.816 0.000 -0.712 0.000 3/11664 20.0 2.434 1.912 1.792 0.000 -0.172 0.000 3/11664 30.0 1.291 1.021 0.984 0.000 -0.087 0.000 3/11664 40.0 0.884 0.700 0.689 0.000 -0.058 0.000 3/11664 50.0 0.678 0.537 0.536 0.000 -0.043 0.000 3/11664 60.0 0.554 0.438 0.442 0.000 -0.035 0.000 3/11664 70.0 0.469 0.371 0.377 0.000 -0.029 0.000 3/11664 80.0 0.408 0.322 0.329 0.000 -0.025 0.000 3/11664 90.0 0.361 0.284 0.292 0.000 -0.022 0.000 3/11664 100.0 0.324 0.255 0.263 0.000 -0.020 0.000 3/11664 110.0 0.294 0.231 0.239 0.000 -0.018 0.000 3/11664 120.0 0.269 0.212 0.219 0.000 -0.017 0.000 3/11664 130.0 0.248 0.195 0.202 0.000 -0.015 0.000 3/11664 140.0 0.230 0.181 0.188 0.000 -0.014 0.000 3/11664 150.0 0.215 0.169 0.176 0.000 -0.013 0.000 3/11664 160.0 0.201 0.158 0.165 0.000 -0.012 0.000 3/11664 170.0 0.189 0.149 0.155 0.000 -0.012 0.000 3/11664 180.0 0.179 0.140 0.146 0.000 -0.011 0.000 3/11664 190.0 0.169 0.133 0.139 0.000 -0.010 0.000 3/11664 200.0 0.161 0.126 0.132 0.000 -0.010 0.000 3/11664 210.0 0.153 0.120 0.126 0.000 -0.009 0.000 3/11664 220.0 0.146 0.115 0.120 0.000 -0.009 0.000 3/11664 230.0 0.140 0.110 0.115 0.000 -0.009 0.000 3/11664 240.0 0.134 0.105 0.110 0.000 -0.008 0.000 3/11664 250.0 0.129 0.101 0.105 0.000 -0.008 0.000 3/11664 260.0 0.124 0.097 0.101 0.000 -0.008 0.000 3/11664 270.0 0.119 0.093 0.098 0.000 -0.007 0.000 3/11664 280.0 0.115 0.090 0.094 0.000 -0.007 0.000 3/11664 290.0 0.111 0.087 0.091 0.000 -0.007 0.000 3/11664 300.0 0.107 0.084 0.088 0.000 -0.007 0.000 3/11664 310.0 0.104 0.081 0.085 0.000 -0.006 0.000 3/11664 320.0 0.100 0.079 0.082 0.000 -0.006 0.000 3/11664 330.0 0.097 0.076 0.080 0.000 -0.006 0.000 3/11664 340.0 0.094 0.074 0.078 0.000 -0.006 0.000 3/11664 350.0 0.092 0.072 0.075 0.000 -0.006 0.000 3/11664 360.0 0.089 0.070 0.073 0.000 -0.005 0.000 3/11664 370.0 0.087 0.068 0.071 0.000 -0.005 0.000 3/11664 380.0 0.085 0.066 0.069 0.000 -0.005 0.000 3/11664 390.0 0.082 0.065 0.068 0.000 -0.005 0.000 3/11664 400.0 0.080 0.063 0.066 0.000 -0.005 0.000 3/11664 410.0 0.078 0.061 0.064 0.000 -0.005 0.000 3/11664 420.0 0.076 0.060 0.063 0.000 -0.005 0.000 3/11664 430.0 0.075 0.059 0.061 0.000 -0.005 0.000 3/11664 440.0 0.073 0.057 0.060 0.000 -0.004 0.000 3/11664 450.0 0.071 0.056 0.059 0.000 -0.004 0.000 3/11664 460.0 0.070 0.055 0.057 0.000 -0.004 0.000 3/11664 470.0 0.068 0.054 0.056 0.000 -0.004 0.000 3/11664 480.0 0.067 0.052 0.055 0.000 -0.004 0.000 3/11664 490.0 0.066 0.051 0.054 0.000 -0.004 0.000 3/11664 500.0 0.064 0.050 0.053 0.000 -0.004 0.000 3/11664 510.0 0.063 0.049 0.052 0.000 -0.004 0.000 3/11664 520.0 0.062 0.048 0.051 0.000 -0.004 0.000 3/11664 530.0 0.061 0.048 0.050 0.000 -0.004 0.000 3/11664 540.0 0.059 0.047 0.049 0.000 -0.004 0.000 3/11664 550.0 0.058 0.046 0.048 0.000 -0.004 0.000 3/11664 560.0 0.057 0.045 0.047 0.000 -0.003 0.000 3/11664 570.0 0.056 0.044 0.046 0.000 -0.003 0.000 3/11664 580.0 0.055 0.043 0.046 0.000 -0.003 0.000 3/11664 590.0 0.054 0.043 0.045 0.000 -0.003 0.000 3/11664 600.0 0.054 0.042 0.044 0.000 -0.003 0.000 3/11664 610.0 0.053 0.041 0.043 0.000 -0.003 0.000 3/11664 620.0 0.052 0.041 0.043 0.000 -0.003 0.000 3/11664 630.0 0.051 0.040 0.042 0.000 -0.003 0.000 3/11664 640.0 0.050 0.039 0.041 0.000 -0.003 0.000 3/11664 650.0 0.049 0.039 0.041 0.000 -0.003 0.000 3/11664 660.0 0.049 0.038 0.040 0.000 -0.003 0.000 3/11664 670.0 0.048 0.038 0.039 0.000 -0.003 0.000 3/11664 680.0 0.047 0.037 0.039 0.000 -0.003 0.000 3/11664 690.0 0.047 0.037 0.038 0.000 -0.003 0.000 3/11664 700.0 0.046 0.036 0.038 0.000 -0.003 0.000 3/11664 710.0 0.045 0.035 0.037 0.000 -0.003 0.000 3/11664 720.0 0.045 0.035 0.037 0.000 -0.003 0.000 3/11664 730.0 0.044 0.034 0.036 0.000 -0.003 0.000 3/11664 740.0 0.043 0.034 0.036 0.000 -0.003 0.000 3/11664 750.0 0.043 0.034 0.035 0.000 -0.003 0.000 3/11664 760.0 0.042 0.033 0.035 0.000 -0.003 0.000 3/11664 770.0 0.042 0.033 0.034 0.000 -0.003 0.000 3/11664 780.0 0.041 0.032 0.034 0.000 -0.003 0.000 3/11664 790.0 0.041 0.032 0.033 0.000 -0.002 0.000 3/11664 800.0 0.040 0.031 0.033 0.000 -0.002 0.000 3/11664 810.0 0.040 0.031 0.033 0.000 -0.002 0.000 3/11664 820.0 0.039 0.031 0.032 0.000 -0.002 0.000 3/11664 830.0 0.039 0.030 0.032 0.000 -0.002 0.000 3/11664 840.0 0.038 0.030 0.031 0.000 -0.002 0.000 3/11664 850.0 0.038 0.030 0.031 0.000 -0.002 0.000 3/11664 860.0 0.037 0.029 0.031 0.000 -0.002 0.000 3/11664 870.0 0.037 0.029 0.030 0.000 -0.002 0.000 3/11664 880.0 0.036 0.029 0.030 0.000 -0.002 0.000 3/11664 890.0 0.036 0.028 0.030 0.000 -0.002 0.000 3/11664 900.0 0.036 0.028 0.029 0.000 -0.002 0.000 3/11664 910.0 0.035 0.028 0.029 0.000 -0.002 0.000 3/11664 920.0 0.035 0.027 0.029 0.000 -0.002 0.000 3/11664 930.0 0.035 0.027 0.028 0.000 -0.002 0.000 3/11664 940.0 0.034 0.027 0.028 0.000 -0.002 0.000 3/11664 950.0 0.034 0.027 0.028 0.000 -0.002 0.000 3/11664 960.0 0.033 0.026 0.027 0.000 -0.002 0.000 3/11664 970.0 0.033 0.026 0.027 0.000 -0.002 0.000 3/11664 980.0 0.033 0.026 0.027 0.000 -0.002 0.000 3/11664 990.0 0.032 0.025 0.027 0.000 -0.002 0.000 3/11664 1000.0 0.032 0.025 0.026 0.000 -0.002 0.000 3/11664 Thermal conductivity related properties were written into "kappa-m663.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:18:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|